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 1dkd_1_C DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV ISEEIGMELE KATLEDLGQA KRVVINKDTT TIIDGV 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 191 E HA 0.000 nan 4.350 nan 0.000 0.291 191 E C 0.000 176.601 176.600 0.002 0.000 1.382 191 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 191 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 192 G N -0.548 108.254 108.800 0.003 0.000 2.896 192 G HA2 0.511 4.471 3.960 -0.001 0.000 0.247 192 G HA3 0.511 4.471 3.960 -0.001 0.000 0.247 192 G C -1.232 173.680 174.900 0.021 0.000 1.187 192 G CA -0.539 44.568 45.100 0.011 0.000 0.837 192 G HN 0.454 nan 8.290 nan 0.000 0.559 193 M N 1.894 121.515 119.600 0.036 0.000 2.157 193 M HA 0.515 4.994 4.480 -0.001 0.000 0.354 193 M C -0.605 175.743 176.300 0.081 0.000 1.170 193 M CA -0.501 54.837 55.300 0.063 0.000 1.060 193 M CB 0.651 33.298 32.600 0.077 0.000 1.615 193 M HN 0.794 nan 8.290 nan 0.000 0.460 194 Q N 4.571 124.424 119.800 0.090 0.000 2.501 194 Q HA 0.785 5.125 4.340 -0.001 0.000 0.288 194 Q C -1.954 174.146 176.000 0.166 0.000 1.051 194 Q CA -0.852 54.978 55.803 0.045 0.000 0.788 194 Q CB 2.240 30.943 28.738 -0.058 0.000 1.469 194 Q HN 0.595 nan 8.270 nan 0.000 0.416 195 F N -1.683 118.266 119.950 -0.001 0.000 2.640 195 F HA 0.557 5.084 4.527 -0.000 0.000 0.324 195 F C -0.746 175.050 175.800 -0.006 0.000 1.077 195 F CA -1.480 56.519 58.000 -0.001 0.000 0.965 195 F CB 1.058 40.061 39.000 0.004 0.000 1.351 195 F HN 0.434 nan 8.300 nan 0.000 0.487 196 D N 1.538 122.049 120.400 0.185 0.000 2.934 196 D HA 0.265 4.905 4.640 -0.001 0.000 0.237 196 D C -0.596 175.754 176.300 0.084 0.000 1.158 196 D CA 0.291 54.333 54.000 0.070 0.000 0.971 196 D CB -0.155 40.684 40.800 0.064 0.000 1.123 196 D HN 0.229 nan 8.370 nan 0.000 0.467 197 R N 0.165 120.683 120.500 0.029 0.000 2.564 197 R HA 0.611 4.950 4.340 -0.001 0.000 0.284 197 R C 0.297 176.539 176.300 -0.097 0.000 1.031 197 R CA -0.743 55.388 56.100 0.053 0.000 0.904 197 R CB 1.737 32.208 30.300 0.283 0.000 1.199 197 R HN 0.238 nan 8.270 nan 0.000 0.443 198 G N 0.988 109.721 108.800 -0.111 0.000 2.671 198 G HA2 0.421 4.381 3.960 -0.001 0.000 0.275 198 G HA3 0.421 4.381 3.960 -0.001 0.000 0.275 198 G C -0.722 174.116 174.900 -0.103 0.000 1.368 198 G CA -0.492 44.473 45.100 -0.225 0.000 1.044 198 G HN 0.448 nan 8.290 nan 0.000 0.543 199 Y N -1.063 119.276 120.300 0.065 0.000 2.480 199 Y HA 0.371 4.920 4.550 -0.001 0.000 0.338 199 Y C 1.181 177.190 175.900 0.182 0.000 1.220 199 Y CA -1.117 57.076 58.100 0.156 0.000 1.430 199 Y CB 0.477 39.067 38.460 0.216 0.000 1.311 199 Y HN 0.178 nan 8.280 nan 0.000 0.575 200 L N 1.696 123.224 121.223 0.508 0.000 2.554 200 L HA 0.082 4.422 4.340 -0.001 0.000 0.226 200 L C 0.650 177.700 176.870 0.300 0.000 1.137 200 L CA 0.880 55.940 54.840 0.367 0.000 0.863 200 L CB -0.054 42.207 42.059 0.336 0.000 0.985 200 L HN 0.794 nan 8.230 nan 0.000 0.451 201 S N -1.400 114.477 115.700 0.294 0.000 2.543 201 S HA 0.342 4.812 4.470 -0.001 0.000 0.273 201 S C -2.194 172.198 174.600 -0.348 0.000 1.152 201 S CA -0.996 57.150 58.200 -0.090 0.000 0.910 201 S CB 1.746 64.657 63.200 -0.482 0.000 1.105 201 S HN -0.200 nan 8.310 nan 0.000 0.465 202 P HA -0.018 nan 4.420 nan 0.000 0.226 202 P C 0.651 177.546 177.300 -0.675 0.000 1.153 202 P CA 0.773 63.394 63.100 -0.798 0.000 0.777 202 P CB -0.141 31.249 31.700 -0.516 0.000 0.794 203 Y N -1.749 118.307 120.300 -0.408 0.000 2.616 203 Y HA 0.006 4.556 4.550 -0.001 0.000 0.296 203 Y C 1.880 177.629 175.900 -0.252 0.000 1.154 203 Y CA 0.619 58.529 58.100 -0.317 0.000 1.325 203 Y CB -1.001 37.273 38.460 -0.310 0.000 1.007 203 Y HN -0.148 nan 8.280 nan 0.000 0.542 204 F N -0.445 119.446 119.950 -0.098 0.000 2.615 204 F HA 0.075 4.601 4.527 -0.001 0.000 0.297 204 F C 1.066 176.803 175.800 -0.105 0.000 1.124 204 F CA -0.632 57.327 58.000 -0.069 0.000 1.451 204 F CB -0.651 38.322 39.000 -0.046 0.000 1.103 204 F HN -0.177 nan 8.300 nan 0.000 0.569 205 I N 2.614 123.150 120.570 -0.057 0.000 2.821 205 I HA -0.190 3.980 4.170 -0.001 0.000 0.294 205 I C 0.876 176.993 176.117 -0.001 0.000 1.210 205 I CA 0.438 61.696 61.300 -0.069 0.000 1.430 205 I CB 0.264 38.160 38.000 -0.173 0.000 1.356 205 I HN 0.192 nan 8.210 nan 0.000 0.563 206 N N 5.164 123.876 118.700 0.021 0.000 2.177 206 N HA 0.046 4.786 4.740 -0.001 0.000 0.218 206 N C -0.251 175.268 175.510 0.015 0.000 1.182 206 N CA -0.150 52.914 53.050 0.024 0.000 0.882 206 N CB 0.536 39.042 38.487 0.033 0.000 1.052 206 N HN 0.286 nan 8.380 nan 0.000 0.519 207 K N 1.225 121.632 120.400 0.011 0.000 2.679 207 K HA 0.345 4.664 4.320 -0.001 0.000 0.188 207 K C -2.061 174.541 176.600 0.004 0.000 1.055 207 K CA -1.879 54.414 56.287 0.010 0.000 1.006 207 K CB 2.057 34.566 32.500 0.015 0.000 1.317 207 K HN -0.070 nan 8.250 nan 0.000 0.584 208 P HA -0.275 nan 4.420 nan 0.000 0.217 208 P C 0.738 178.034 177.300 -0.006 0.000 1.162 208 P CA 1.712 64.806 63.100 -0.011 0.000 0.901 208 P CB 0.456 32.151 31.700 -0.008 0.000 0.793 209 E N -0.673 119.527 120.200 -0.001 0.000 2.065 209 E HA -0.203 4.146 4.350 -0.001 0.000 0.201 209 E C 1.833 178.435 176.600 0.004 0.000 1.016 209 E CA 2.352 58.753 56.400 0.001 0.000 0.818 209 E CB -2.118 27.583 29.700 0.002 0.000 0.749 209 E HN 0.395 nan 8.360 nan 0.000 0.453 210 T N -3.145 111.414 114.554 0.008 0.000 3.107 210 T HA 0.345 4.694 4.350 -0.001 0.000 0.249 210 T C 1.423 176.139 174.700 0.026 0.000 1.096 210 T CA 0.104 62.212 62.100 0.014 0.000 1.012 210 T CB -0.011 68.865 68.868 0.014 0.000 0.977 210 T HN 0.436 nan 8.240 nan 0.000 0.527 211 G N 1.169 109.983 108.800 0.022 0.000 2.323 211 G HA2 0.078 4.038 3.960 -0.001 0.000 0.292 211 G HA3 0.078 4.038 3.960 -0.001 0.000 0.292 211 G C 0.126 175.080 174.900 0.091 0.000 1.040 211 G CA 0.028 45.150 45.100 0.037 0.000 0.942 211 G HN 1.198 nan 8.290 nan 0.000 0.506 212 A N -1.346 121.515 122.820 0.069 0.000 2.435 212 A HA 0.930 5.250 4.320 -0.001 0.000 0.296 212 A C -0.263 177.369 177.584 0.079 0.000 1.147 212 A CA -0.387 51.710 52.037 0.100 0.000 0.775 212 A CB 2.123 21.160 19.000 0.061 0.000 1.340 212 A HN 1.200 nan 8.150 nan 0.000 0.427 213 V N 1.093 121.069 119.914 0.103 0.000 2.417 213 V HA 0.493 4.612 4.120 -0.001 0.000 0.291 213 V C -0.419 175.700 176.094 0.042 0.000 1.024 213 V CA -0.276 62.069 62.300 0.076 0.000 0.861 213 V CB 1.114 33.004 31.823 0.112 0.000 0.985 213 V HN 0.899 nan 8.190 nan 0.000 0.436 214 E N 5.147 125.361 120.200 0.025 0.000 2.265 214 E HA 0.585 4.935 4.350 -0.001 0.000 0.262 214 E C -1.523 175.079 176.600 0.002 0.000 0.889 214 E CA -0.527 55.878 56.400 0.009 0.000 0.789 214 E CB 2.330 32.034 29.700 0.007 0.000 1.221 214 E HN 0.535 nan 8.360 nan 0.000 0.414 215 L N 2.310 123.529 121.223 -0.006 0.000 2.346 215 L HA 0.501 4.841 4.340 -0.001 0.000 0.276 215 L C -0.062 176.795 176.870 -0.022 0.000 1.006 215 L CA -1.061 53.771 54.840 -0.013 0.000 0.817 215 L CB 1.534 43.582 42.059 -0.018 0.000 1.272 215 L HN 0.316 nan 8.230 nan 0.000 0.421 216 E N 1.282 121.465 120.200 -0.028 0.000 2.166 216 E HA 0.152 4.502 4.350 -0.001 0.000 0.275 216 E C 0.097 176.659 176.600 -0.063 0.000 0.941 216 E CA -0.405 55.972 56.400 -0.038 0.000 0.784 216 E CB 1.829 31.510 29.700 -0.031 0.000 1.115 216 E HN 0.604 nan 8.360 nan 0.000 0.399 217 S N 2.566 118.220 115.700 -0.076 0.000 3.524 217 S HA -0.116 4.354 4.470 -0.001 0.000 0.377 217 S C -2.337 172.155 174.600 -0.179 0.000 0.949 217 S CA 0.083 58.209 58.200 -0.123 0.000 1.264 217 S CB -0.791 62.333 63.200 -0.126 0.000 0.918 217 S HN 0.330 nan 8.310 nan 0.000 0.517 218 P HA 0.528 nan 4.420 nan 0.000 0.283 218 P C -0.074 177.144 177.300 -0.136 0.000 1.271 218 P CA -0.810 62.217 63.100 -0.121 0.000 0.841 218 P CB 0.548 32.227 31.700 -0.035 0.000 1.122 219 F N 0.165 120.111 119.950 -0.006 0.000 2.378 219 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 219 F C 0.831 176.627 175.800 -0.005 0.000 1.097 219 F CA -0.312 57.685 58.000 -0.004 0.000 1.079 219 F CB 0.632 39.628 39.000 -0.005 0.000 1.240 219 F HN 0.048 nan 8.300 nan 0.000 0.519 220 I N 3.655 124.371 120.570 0.243 0.000 2.500 220 I HA 0.223 4.393 4.170 -0.001 0.000 0.286 220 I C -1.448 174.717 176.117 0.080 0.000 1.063 220 I CA -0.823 60.551 61.300 0.124 0.000 1.062 220 I CB 1.864 39.922 38.000 0.097 0.000 1.223 220 I HN 0.227 nan 8.210 nan 0.000 0.435 221 L N 8.261 129.513 121.223 0.048 0.000 2.264 221 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 221 L C -1.210 175.669 176.870 0.014 0.000 1.044 221 L CA 0.005 54.854 54.840 0.015 0.000 0.807 221 L CB 0.927 42.985 42.059 -0.001 0.000 1.192 221 L HN 0.443 nan 8.230 nan 0.000 0.425 222 L N 6.239 127.465 121.223 0.004 0.000 2.298 222 L HA 0.828 5.168 4.340 -0.001 0.000 0.284 222 L C -0.217 176.644 176.870 -0.014 0.000 1.013 222 L CA -0.203 54.634 54.840 -0.005 0.000 0.824 222 L CB 1.547 43.600 42.059 -0.011 0.000 1.221 222 L HN 0.791 nan 8.230 nan 0.000 0.418 223 A N 1.736 124.548 122.820 -0.014 0.000 2.359 223 A HA 0.409 4.728 4.320 -0.001 0.000 0.303 223 A C -0.775 176.795 177.584 -0.023 0.000 1.066 223 A CA -0.521 51.506 52.037 -0.017 0.000 0.730 223 A CB 1.048 20.042 19.000 -0.009 0.000 1.211 223 A HN 0.636 nan 8.150 nan 0.000 0.439 224 D N 2.709 123.091 120.400 -0.030 0.000 2.741 224 D HA 0.288 4.928 4.640 -0.001 0.000 0.233 224 D C -0.237 176.043 176.300 -0.033 0.000 1.160 224 D CA 0.326 54.303 54.000 -0.039 0.000 1.003 224 D CB -0.278 40.493 40.800 -0.048 0.000 1.064 224 D HN 0.667 nan 8.370 nan 0.000 0.503 225 K N -0.670 119.717 120.400 -0.023 0.000 2.711 225 K HA 0.319 4.639 4.320 -0.001 0.000 0.294 225 K C -1.167 175.431 176.600 -0.003 0.000 1.037 225 K CA -1.062 55.215 56.287 -0.016 0.000 0.858 225 K CB 0.944 33.435 32.500 -0.014 0.000 1.521 225 K HN -0.248 nan 8.250 nan 0.000 0.386 226 K N 1.324 121.725 120.400 0.002 0.000 2.234 226 K HA 0.378 4.698 4.320 -0.001 0.000 0.282 226 K C -0.585 176.025 176.600 0.017 0.000 1.039 226 K CA -0.416 55.880 56.287 0.015 0.000 0.928 226 K CB 0.764 33.274 32.500 0.017 0.000 1.039 226 K HN 0.372 nan 8.250 nan 0.000 0.470 227 I N 2.769 123.355 120.570 0.026 0.000 2.328 227 I HA 0.016 4.186 4.170 -0.001 0.000 0.287 227 I C 0.865 177.002 176.117 0.034 0.000 1.012 227 I CA -0.008 61.308 61.300 0.027 0.000 1.195 227 I CB 1.353 39.372 38.000 0.031 0.000 1.350 227 I HN 0.734 nan 8.210 nan 0.000 0.464 228 S N 2.987 118.703 115.700 0.026 0.000 2.589 228 S HA 0.169 4.639 4.470 -0.001 0.000 0.235 228 S C 0.505 175.119 174.600 0.023 0.000 1.051 228 S CA -0.334 57.883 58.200 0.028 0.000 0.978 228 S CB 0.204 63.419 63.200 0.023 0.000 0.929 228 S HN 0.564 nan 8.310 nan 0.000 0.523 229 N N 1.788 120.499 118.700 0.018 0.000 2.469 229 N HA 0.323 5.063 4.740 -0.001 0.000 0.253 229 N C 0.503 176.022 175.510 0.015 0.000 0.970 229 N CA -0.469 52.590 53.050 0.014 0.000 0.940 229 N CB 1.145 39.638 38.487 0.009 0.000 1.128 229 N HN 0.118 nan 8.380 nan 0.000 0.503 230 I N 4.221 124.801 120.570 0.017 0.000 2.315 230 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 230 I C 1.689 177.813 176.117 0.011 0.000 1.117 230 I CA 1.075 62.385 61.300 0.018 0.000 1.404 230 I CB -0.110 37.902 38.000 0.020 0.000 1.071 230 I HN 0.556 nan 8.210 nan 0.000 0.419 231 R N 0.279 120.783 120.500 0.008 0.000 2.170 231 R HA -0.236 4.104 4.340 -0.001 0.000 0.242 231 R C 1.986 178.287 176.300 0.001 0.000 1.145 231 R CA 1.577 57.680 56.100 0.004 0.000 0.984 231 R CB -0.319 29.983 30.300 0.002 0.000 0.869 231 R HN 0.491 nan 8.270 nan 0.000 0.455 232 E N -0.095 120.107 120.200 0.002 0.000 2.285 232 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 232 E C 1.571 178.170 176.600 -0.003 0.000 0.997 232 E CA 0.576 56.976 56.400 -0.001 0.000 0.845 232 E CB 0.283 29.983 29.700 0.001 0.000 0.782 232 E HN 0.190 nan 8.360 nan 0.000 0.491 233 M N 0.198 119.799 119.600 0.001 0.000 2.476 233 M HA 0.021 4.500 4.480 -0.001 0.000 0.262 233 M C 2.059 178.357 176.300 -0.004 0.000 1.111 233 M CA 0.465 55.765 55.300 -0.000 0.000 1.127 233 M CB -0.247 32.359 32.600 0.010 0.000 1.376 233 M HN 0.227 nan 8.290 nan 0.000 0.465 234 L N 0.254 121.476 121.223 -0.002 0.000 1.997 234 L HA -0.242 4.097 4.340 -0.001 0.000 0.216 234 L C -0.368 176.496 176.870 -0.010 0.000 1.074 234 L CA 1.942 56.781 54.840 -0.003 0.000 0.763 234 L CB -2.491 39.567 42.059 -0.001 0.000 0.890 234 L HN 0.165 nan 8.230 nan 0.000 0.434 235 P HA -0.213 nan 4.420 nan 0.000 0.212 235 P C 1.938 179.219 177.300 -0.033 0.000 1.178 235 P CA 1.385 64.472 63.100 -0.022 0.000 0.915 235 P CB -0.047 31.640 31.700 -0.022 0.000 0.788 236 V N -0.849 119.041 119.914 -0.041 0.000 2.594 236 V HA -0.187 3.933 4.120 -0.001 0.000 0.253 236 V C 2.137 178.195 176.094 -0.059 0.000 1.069 236 V CA 1.478 63.740 62.300 -0.065 0.000 1.082 236 V CB -1.119 30.661 31.823 -0.072 0.000 0.680 236 V HN 0.020 nan 8.190 nan 0.000 0.469 237 L N -0.123 121.081 121.223 -0.031 0.000 2.093 237 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 237 L C 2.547 179.411 176.870 -0.010 0.000 1.085 237 L CA 2.181 57.013 54.840 -0.014 0.000 0.755 237 L CB -0.449 41.611 42.059 0.001 0.000 0.904 237 L HN 0.486 nan 8.230 nan 0.000 0.435 238 E N 0.333 120.525 120.200 -0.013 0.000 2.072 238 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 238 E C 2.194 178.787 176.600 -0.012 0.000 0.985 238 E CA 1.173 57.569 56.400 -0.008 0.000 0.801 238 E CB 0.010 29.704 29.700 -0.008 0.000 0.750 238 E HN 0.432 nan 8.360 nan 0.000 0.452 239 A N 0.629 123.429 122.820 -0.034 0.000 1.883 239 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 239 A C 2.428 179.988 177.584 -0.040 0.000 1.186 239 A CA 1.610 53.618 52.037 -0.048 0.000 0.624 239 A CB -0.772 18.173 19.000 -0.092 0.000 0.822 239 A HN 0.241 nan 8.150 nan 0.000 0.444 240 V N -0.165 119.716 119.914 -0.054 0.000 2.343 240 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 240 V C 3.056 179.200 176.094 0.083 0.000 1.051 240 V CA 1.894 64.201 62.300 0.012 0.000 1.036 240 V CB -1.261 30.572 31.823 0.016 0.000 0.654 240 V HN 0.629 nan 8.190 nan 0.000 0.451 241 A N 0.354 123.202 122.820 0.046 0.000 1.908 241 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 241 A C 2.485 180.099 177.584 0.050 0.000 1.181 241 A CA 2.821 54.887 52.037 0.048 0.000 0.627 241 A CB -0.768 18.250 19.000 0.030 0.000 0.818 241 A HN 0.537 nan 8.150 nan 0.000 0.445 242 K N -0.574 119.851 120.400 0.041 0.000 2.057 242 K HA 0.172 4.491 4.320 -0.001 0.000 0.207 242 K C 2.312 178.949 176.600 0.061 0.000 1.049 242 K CA 1.922 58.233 56.287 0.040 0.000 0.931 242 K CB -1.460 31.056 32.500 0.027 0.000 0.714 242 K HN 1.037 nan 8.250 nan 0.000 0.440 243 A N -0.329 122.549 122.820 0.097 0.000 2.178 243 A HA 0.358 4.678 4.320 -0.001 0.000 0.218 243 A C 2.191 179.845 177.584 0.116 0.000 1.157 243 A CA 1.333 53.459 52.037 0.148 0.000 0.689 243 A CB -0.985 18.204 19.000 0.316 0.000 0.787 243 A HN 1.752 nan 8.150 nan 0.000 0.465 244 G N -0.867 107.989 108.800 0.093 0.000 2.249 244 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.273 244 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.273 244 G C 0.030 174.957 174.900 0.045 0.000 1.036 244 G CA 0.883 46.018 45.100 0.059 0.000 0.824 244 G HN 0.662 nan 8.290 nan 0.000 0.504 245 K N -0.194 120.254 120.400 0.080 0.000 2.328 245 K HA 0.578 4.898 4.320 -0.001 0.000 0.246 245 K C -2.645 173.995 176.600 0.067 0.000 0.955 245 K CA -2.274 54.022 56.287 0.015 0.000 0.817 245 K CB 2.189 34.601 32.500 -0.147 0.000 1.208 245 K HN -0.037 nan 8.250 nan 0.000 0.432 246 P HA 0.140 nan 4.420 nan 0.000 0.274 246 P C -1.398 175.946 177.300 0.073 0.000 1.237 246 P CA -0.554 62.566 63.100 0.032 0.000 0.793 246 P CB 0.499 32.198 31.700 -0.002 0.000 0.977 247 L N 2.613 123.870 121.223 0.058 0.000 2.409 247 L HA 0.557 4.897 4.340 -0.001 0.000 0.272 247 L C -1.573 175.295 176.870 -0.003 0.000 0.980 247 L CA -0.853 54.031 54.840 0.073 0.000 0.826 247 L CB 1.565 43.670 42.059 0.077 0.000 1.268 247 L HN 0.125 nan 8.230 nan 0.000 0.407 248 L N 6.322 127.553 121.223 0.014 0.000 2.282 248 L HA 0.635 4.975 4.340 -0.001 0.000 0.288 248 L C -1.087 175.782 176.870 -0.003 0.000 1.033 248 L CA 0.073 54.899 54.840 -0.023 0.000 0.807 248 L CB 1.020 43.084 42.059 0.009 0.000 1.209 248 L HN 0.579 nan 8.230 nan 0.000 0.423 249 I N 6.587 127.135 120.570 -0.036 0.000 2.339 249 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 249 I C -0.528 175.606 176.117 0.029 0.000 0.994 249 I CA -0.307 60.990 61.300 -0.004 0.000 1.191 249 I CB 1.321 39.312 38.000 -0.015 0.000 1.343 249 I HN 0.527 nan 8.210 nan 0.000 0.458 250 I N 6.522 127.118 120.570 0.044 0.000 2.405 250 I HA 0.612 4.782 4.170 -0.001 0.000 0.280 250 I C -0.025 176.107 176.117 0.026 0.000 1.027 250 I CA -0.205 61.132 61.300 0.062 0.000 1.161 250 I CB 1.308 39.346 38.000 0.063 0.000 1.300 250 I HN 0.607 nan 8.210 nan 0.000 0.463 251 A N 4.387 127.228 122.820 0.034 0.000 2.479 251 A HA 0.434 4.754 4.320 -0.001 0.000 0.296 251 A C 0.806 178.402 177.584 0.020 0.000 1.121 251 A CA -0.553 51.495 52.037 0.018 0.000 0.743 251 A CB 1.654 20.670 19.000 0.026 0.000 1.323 251 A HN 0.743 nan 8.150 nan 0.000 0.415 252 E N -0.414 119.788 120.200 0.004 0.000 2.147 252 E HA -0.201 4.148 4.350 -0.001 0.000 0.199 252 E C -0.293 176.325 176.600 0.030 0.000 1.005 252 E CA 1.833 58.235 56.400 0.004 0.000 0.810 252 E CB 0.146 29.840 29.700 -0.011 0.000 0.736 252 E HN 0.607 nan 8.360 nan 0.000 0.460 253 D N -2.256 118.167 120.400 0.038 0.000 2.728 253 D HA 0.184 4.823 4.640 -0.001 0.000 0.249 253 D C -1.918 174.418 176.300 0.061 0.000 1.225 253 D CA -0.466 53.568 54.000 0.056 0.000 0.748 253 D CB 1.976 42.807 40.800 0.052 0.000 1.326 253 D HN -0.145 nan 8.370 nan 0.000 0.426 254 V N 2.476 122.439 119.914 0.081 0.000 2.524 254 V HA 0.552 4.672 4.120 -0.001 0.000 0.297 254 V C -0.156 175.993 176.094 0.092 0.000 1.035 254 V CA -0.553 61.801 62.300 0.089 0.000 0.867 254 V CB 1.526 33.422 31.823 0.121 0.000 1.004 254 V HN 0.599 nan 8.190 nan 0.000 0.426 255 E N 3.058 123.301 120.200 0.070 0.000 2.421 255 E HA 0.826 5.175 4.350 -0.001 0.000 0.265 255 E C 0.461 177.089 176.600 0.047 0.000 0.990 255 E CA -0.465 55.971 56.400 0.061 0.000 0.874 255 E CB 1.474 31.205 29.700 0.051 0.000 1.646 255 E HN 1.042 nan 8.360 nan 0.000 0.451 256 G N 1.254 110.075 108.800 0.036 0.000 2.582 256 G HA2 -0.464 3.496 3.960 -0.001 0.000 0.288 256 G HA3 -0.464 3.496 3.960 -0.001 0.000 0.288 256 G C 0.852 175.765 174.900 0.023 0.000 1.247 256 G CA 1.026 46.141 45.100 0.026 0.000 0.972 256 G HN 0.942 nan 8.290 nan 0.000 0.557 257 E N 0.292 120.503 120.200 0.018 0.000 2.160 257 E HA 0.064 4.414 4.350 -0.001 0.000 0.195 257 E C 2.713 179.328 176.600 0.024 0.000 0.991 257 E CA 2.208 58.617 56.400 0.015 0.000 0.810 257 E CB -0.425 29.282 29.700 0.010 0.000 0.742 257 E HN 1.226 nan 8.360 nan 0.000 0.466 258 A N 1.758 124.598 122.820 0.034 0.000 1.873 258 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 258 A C 2.283 179.910 177.584 0.072 0.000 1.193 258 A CA 1.688 53.754 52.037 0.048 0.000 0.629 258 A CB -0.833 18.197 19.000 0.050 0.000 0.826 258 A HN 0.345 nan 8.150 nan 0.000 0.447 259 L N -0.377 120.893 121.223 0.079 0.000 2.017 259 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 259 L C 2.692 179.595 176.870 0.055 0.000 1.073 259 L CA 2.352 57.257 54.840 0.108 0.000 0.745 259 L CB -0.849 41.267 42.059 0.096 0.000 0.894 259 L HN 0.357 nan 8.230 nan 0.000 0.432 260 A N -1.513 121.317 122.820 0.016 0.000 1.877 260 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 260 A C 2.264 179.837 177.584 -0.019 0.000 1.186 260 A CA 2.370 54.391 52.037 -0.026 0.000 0.620 260 A CB -1.275 17.708 19.000 -0.028 0.000 0.822 260 A HN 0.525 nan 8.150 nan 0.000 0.443 261 T N 0.514 115.074 114.554 0.010 0.000 2.788 261 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 261 T C 1.799 176.523 174.700 0.041 0.000 1.044 261 T CA 1.434 63.543 62.100 0.015 0.000 1.139 261 T CB -0.387 68.493 68.868 0.020 0.000 0.867 261 T HN 0.365 nan 8.240 nan 0.000 0.454 262 L N 0.643 121.917 121.223 0.085 0.000 2.046 262 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 262 L C 2.674 179.648 176.870 0.174 0.000 1.077 262 L CA 0.895 55.826 54.840 0.152 0.000 0.747 262 L CB -0.774 41.431 42.059 0.243 0.000 0.896 262 L HN 0.138 nan 8.230 nan 0.000 0.432 263 V N -0.703 119.267 119.914 0.094 0.000 2.255 263 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 263 V C 2.456 178.530 176.094 -0.033 0.000 1.051 263 V CA 1.693 63.975 62.300 -0.030 0.000 1.018 263 V CB -0.386 31.311 31.823 -0.211 0.000 0.641 263 V HN 0.176 nan 8.190 nan 0.000 0.445 264 V N 0.791 120.673 119.914 -0.053 0.000 2.252 264 V HA -0.350 3.770 4.120 -0.001 0.000 0.249 264 V C 2.093 178.179 176.094 -0.014 0.000 1.056 264 V CA 2.816 65.083 62.300 -0.055 0.000 1.022 264 V CB -1.015 30.780 31.823 -0.047 0.000 0.641 264 V HN 0.637 nan 8.190 nan 0.000 0.445 265 N N -0.938 117.771 118.700 0.016 0.000 2.459 265 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 265 N C 1.646 177.184 175.510 0.046 0.000 1.046 265 N CA 1.214 54.281 53.050 0.028 0.000 0.904 265 N CB -0.146 38.360 38.487 0.032 0.000 0.964 265 N HN 0.438 nan 8.380 nan 0.000 0.444 266 T N 0.446 115.044 114.554 0.073 0.000 2.809 266 T HA 0.023 4.373 4.350 -0.001 0.000 0.260 266 T C 1.806 176.545 174.700 0.065 0.000 1.039 266 T CA 0.834 62.994 62.100 0.100 0.000 1.141 266 T CB -0.077 68.908 68.868 0.196 0.000 0.869 266 T HN 0.200 nan 8.240 nan 0.000 0.437 267 M N 0.593 120.215 119.600 0.037 0.000 2.213 267 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 267 M C 2.295 178.600 176.300 0.010 0.000 1.062 267 M CA 1.519 56.827 55.300 0.014 0.000 1.105 267 M CB -0.360 32.219 32.600 -0.035 0.000 1.385 267 M HN 0.047 nan 8.290 nan 0.000 0.417 268 R N -0.128 120.377 120.500 0.007 0.000 2.275 268 R HA 0.060 4.400 4.340 -0.001 0.000 0.199 268 R C 1.186 177.494 176.300 0.014 0.000 0.989 268 R CA 0.667 56.770 56.100 0.006 0.000 1.016 268 R CB -0.010 30.291 30.300 0.001 0.000 0.918 268 R HN 0.602 nan 8.270 nan 0.000 0.473 269 G N 0.524 109.338 108.800 0.024 0.000 2.136 269 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.242 269 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.242 269 G C 0.652 175.568 174.900 0.026 0.000 0.989 269 G CA 0.070 45.186 45.100 0.026 0.000 0.682 269 G HN 0.156 nan 8.290 nan 0.000 0.522 270 I N -0.616 119.971 120.570 0.027 0.000 2.333 270 I HA 0.141 4.310 4.170 -0.001 0.000 0.246 270 I C 1.132 177.269 176.117 0.033 0.000 1.106 270 I CA 1.202 62.518 61.300 0.026 0.000 1.411 270 I CB -0.712 37.302 38.000 0.023 0.000 1.082 270 I HN 0.114 nan 8.210 nan 0.000 0.420 271 V N 1.338 121.277 119.914 0.041 0.000 2.655 271 V HA 0.259 4.379 4.120 -0.001 0.000 0.301 271 V C -0.104 176.024 176.094 0.055 0.000 1.082 271 V CA -1.249 61.080 62.300 0.047 0.000 0.899 271 V CB 2.467 34.317 31.823 0.046 0.000 1.014 271 V HN 0.128 nan 8.190 nan 0.000 0.429 272 K N 4.091 124.521 120.400 0.050 0.000 2.292 272 K HA 0.618 4.938 4.320 -0.001 0.000 0.290 272 K C -0.524 176.094 176.600 0.029 0.000 1.083 272 K CA -0.216 56.100 56.287 0.049 0.000 0.918 272 K CB 0.928 33.450 32.500 0.037 0.000 1.089 272 K HN 0.725 nan 8.250 nan 0.000 0.473 273 V N 0.377 120.303 119.914 0.020 0.000 3.040 273 V HA 0.958 5.077 4.120 -0.001 0.000 0.312 273 V C -1.250 174.630 176.094 -0.356 0.000 1.115 273 V CA -0.887 61.356 62.300 -0.093 0.000 0.998 273 V CB 1.794 33.582 31.823 -0.060 0.000 1.042 273 V HN 0.734 nan 8.190 nan 0.000 0.433 274 A N 1.897 124.375 122.820 -0.569 0.000 2.486 274 A HA 1.046 5.365 4.320 -0.001 0.000 0.300 274 A C -0.350 176.754 177.584 -0.799 0.000 1.048 274 A CA -0.249 51.168 52.037 -1.034 0.000 0.696 274 A CB 1.694 20.460 19.000 -0.390 0.000 1.278 274 A HN 2.495 nan 8.150 nan 0.000 0.405 275 A N 0.924 123.207 122.820 -0.894 0.000 2.386 275 A HA 0.861 5.181 4.320 -0.001 0.000 0.311 275 A C -0.420 177.199 177.584 0.060 0.000 1.068 275 A CA -0.100 51.816 52.037 -0.202 0.000 0.743 275 A CB 1.341 20.347 19.000 0.010 0.000 1.258 275 A HN 2.331 nan 8.150 nan 0.000 0.429 276 V N -0.740 119.231 119.914 0.095 0.000 3.049 276 V HA 0.634 4.754 4.120 -0.001 0.000 0.309 276 V C -0.643 175.550 176.094 0.165 0.000 1.148 276 V CA -1.210 61.183 62.300 0.155 0.000 0.990 276 V CB 1.644 33.563 31.823 0.161 0.000 1.039 276 V HN 0.841 nan 8.190 nan 0.000 0.430 277 K N 2.145 122.646 120.400 0.168 0.000 2.270 277 K HA 0.680 5.000 4.320 -0.001 0.000 0.276 277 K C 0.372 177.055 176.600 0.138 0.000 1.023 277 K CA 0.244 56.610 56.287 0.133 0.000 0.955 277 K CB 1.478 34.046 32.500 0.114 0.000 0.975 277 K HN 1.125 nan 8.250 nan 0.000 0.471 278 A N 4.731 127.576 122.820 0.042 0.000 2.462 278 A HA 0.221 4.540 4.320 -0.001 0.000 0.243 278 A C -1.988 175.553 177.584 -0.072 0.000 1.076 278 A CA -1.085 50.906 52.037 -0.077 0.000 0.773 278 A CB -0.322 18.623 19.000 -0.092 0.000 1.010 278 A HN 0.479 nan 8.150 nan 0.000 0.493 279 P HA 0.474 nan 4.420 nan 0.000 0.274 279 P C 0.510 177.783 177.300 -0.046 0.000 1.231 279 P CA 1.194 64.248 63.100 -0.076 0.000 0.790 279 P CB 0.976 32.584 31.700 -0.153 0.000 0.951 280 G N 0.932 109.750 108.800 0.030 0.000 2.660 280 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.247 280 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.247 280 G C -1.731 173.257 174.900 0.145 0.000 1.328 280 G CA -0.461 44.680 45.100 0.068 0.000 0.884 280 G HN 0.637 nan 8.290 nan 0.000 0.531 281 F N 0.675 120.615 119.950 -0.017 0.000 2.588 281 F HA 0.646 5.172 4.527 -0.000 0.000 0.314 281 F C 1.204 176.996 175.800 -0.014 0.000 1.069 281 F CA 1.380 59.373 58.000 -0.011 0.000 0.931 281 F CB 1.441 40.438 39.000 -0.005 0.000 1.260 281 F HN 2.285 nan 8.300 nan 0.000 0.465 282 G N 4.062 112.234 108.800 -1.047 0.000 2.660 282 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.338 282 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.338 282 G C 0.694 175.426 174.900 -0.279 0.000 1.336 282 G CA 0.957 45.626 45.100 -0.717 0.000 0.990 282 G HN 0.715 nan 8.290 nan 0.000 0.537 283 D N 0.414 120.714 120.400 -0.166 0.000 2.182 283 D HA -0.069 4.570 4.640 -0.001 0.000 0.201 283 D C 2.641 178.907 176.300 -0.057 0.000 0.986 283 D CA 1.184 55.133 54.000 -0.086 0.000 0.847 283 D CB -0.159 40.614 40.800 -0.044 0.000 0.942 283 D HN 0.307 nan 8.370 nan 0.000 0.467 284 R N 0.441 120.923 120.500 -0.029 0.000 2.081 284 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 284 R C 2.261 178.539 176.300 -0.037 0.000 1.131 284 R CA 0.666 56.761 56.100 -0.009 0.000 0.960 284 R CB -0.564 29.759 30.300 0.040 0.000 0.856 284 R HN 0.287 nan 8.270 nan 0.000 0.436 285 R N 1.049 121.515 120.500 -0.056 0.000 2.081 285 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 285 R C 2.205 178.452 176.300 -0.088 0.000 1.131 285 R CA 1.507 57.560 56.100 -0.077 0.000 0.960 285 R CB -0.123 30.122 30.300 -0.091 0.000 0.856 285 R HN -0.092 nan 8.270 nan 0.000 0.436 286 K N 0.533 120.881 120.400 -0.086 0.000 2.057 286 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 286 K C 1.804 178.367 176.600 -0.063 0.000 1.049 286 K CA 1.579 57.821 56.287 -0.074 0.000 0.931 286 K CB -0.222 32.235 32.500 -0.071 0.000 0.714 286 K HN 0.304 nan 8.250 nan 0.000 0.440 287 A N 1.169 123.956 122.820 -0.055 0.000 1.898 287 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 287 A C 2.314 179.866 177.584 -0.053 0.000 1.181 287 A CA 1.541 53.551 52.037 -0.044 0.000 0.620 287 A CB -0.381 18.600 19.000 -0.032 0.000 0.819 287 A HN 0.329 nan 8.150 nan 0.000 0.442 288 M N -1.350 118.208 119.600 -0.069 0.000 2.132 288 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 288 M C 2.149 178.377 176.300 -0.121 0.000 1.065 288 M CA 1.194 56.437 55.300 -0.095 0.000 1.122 288 M CB -0.391 32.134 32.600 -0.126 0.000 1.365 288 M HN 0.407 nan 8.290 nan 0.000 0.411 289 L N 0.558 121.706 121.223 -0.124 0.000 2.079 289 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 289 L C 2.430 179.255 176.870 -0.074 0.000 1.081 289 L CA 1.926 56.695 54.840 -0.117 0.000 0.752 289 L CB -0.692 41.309 42.059 -0.098 0.000 0.896 289 L HN 0.327 nan 8.230 nan 0.000 0.433 290 Q N -1.089 118.676 119.800 -0.059 0.000 2.124 290 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 290 Q C 1.617 177.598 176.000 -0.031 0.000 0.977 290 Q CA 1.738 57.517 55.803 -0.039 0.000 0.850 290 Q CB 0.087 28.805 28.738 -0.035 0.000 0.901 290 Q HN 0.516 nan 8.270 nan 0.000 0.429 291 D N -0.044 120.334 120.400 -0.037 0.000 2.149 291 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 291 D C 1.705 177.994 176.300 -0.018 0.000 0.972 291 D CA 0.859 54.844 54.000 -0.025 0.000 0.835 291 D CB -0.012 40.772 40.800 -0.026 0.000 0.966 291 D HN 0.344 nan 8.370 nan 0.000 0.476 292 I N 1.033 121.583 120.570 -0.033 0.000 2.315 292 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 292 I C 2.437 178.555 176.117 0.003 0.000 1.117 292 I CA 0.726 62.019 61.300 -0.012 0.000 1.404 292 I CB -0.198 37.779 38.000 -0.039 0.000 1.071 292 I HN -0.084 nan 8.210 nan 0.000 0.419 293 A N 0.626 123.441 122.820 -0.008 0.000 1.908 293 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 293 A C 2.387 179.975 177.584 0.007 0.000 1.181 293 A CA 2.568 54.606 52.037 0.001 0.000 0.627 293 A CB -1.096 17.899 19.000 -0.008 0.000 0.818 293 A HN 0.376 nan 8.150 nan 0.000 0.445 294 T N 0.055 114.610 114.554 0.002 0.000 2.777 294 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 294 T C 1.846 176.553 174.700 0.012 0.000 1.040 294 T CA 1.458 63.561 62.100 0.005 0.000 1.141 294 T CB -0.402 68.467 68.868 0.001 0.000 0.868 294 T HN 0.384 nan 8.240 nan 0.000 0.444 295 L N 2.033 123.265 121.223 0.014 0.000 2.079 295 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 295 L C 2.250 179.134 176.870 0.024 0.000 1.081 295 L CA 2.194 57.046 54.840 0.020 0.000 0.752 295 L CB -0.970 41.105 42.059 0.026 0.000 0.896 295 L HN 0.403 nan 8.230 nan 0.000 0.433 296 T N -4.317 110.254 114.554 0.029 0.000 3.069 296 T HA 0.398 4.748 4.350 -0.001 0.000 0.252 296 T C 1.337 176.060 174.700 0.039 0.000 1.053 296 T CA 0.167 62.289 62.100 0.036 0.000 0.964 296 T CB -0.141 68.756 68.868 0.047 0.000 1.005 296 T HN 0.665 nan 8.240 nan 0.000 0.532 297 G N 0.525 109.343 108.800 0.030 0.000 2.168 297 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.257 297 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.257 297 G C 0.435 175.356 174.900 0.034 0.000 0.997 297 G CA -0.065 45.053 45.100 0.030 0.000 0.708 297 G HN 1.051 nan 8.290 nan 0.000 0.520 298 G N -1.279 107.541 108.800 0.032 0.000 2.613 298 G HA2 0.864 4.823 3.960 -0.001 0.000 0.303 298 G HA3 0.864 4.823 3.960 -0.001 0.000 0.303 298 G C 0.063 174.969 174.900 0.010 0.000 1.312 298 G CA 0.453 45.570 45.100 0.028 0.000 1.036 298 G HN 1.419 nan 8.290 nan 0.000 0.513 299 T N -2.535 112.020 114.554 0.001 0.000 2.881 299 T HA 0.512 4.862 4.350 -0.001 0.000 0.290 299 T C -0.426 174.266 174.700 -0.013 0.000 1.000 299 T CA -0.616 61.480 62.100 -0.007 0.000 0.978 299 T CB 1.448 70.310 68.868 -0.010 0.000 0.997 299 T HN 0.432 nan 8.240 nan 0.000 0.443 300 V N 3.985 123.889 119.914 -0.017 0.000 2.529 300 V HA 0.176 4.296 4.120 -0.001 0.000 0.292 300 V C 0.361 176.442 176.094 -0.022 0.000 1.028 300 V CA -0.394 61.893 62.300 -0.022 0.000 1.074 300 V CB -0.210 31.596 31.823 -0.028 0.000 0.958 300 V HN 0.784 nan 8.190 nan 0.000 0.481 301 I N 4.954 125.510 120.570 -0.022 0.000 2.308 301 I HA 0.186 4.355 4.170 -0.001 0.000 0.293 301 I C 0.536 176.639 176.117 -0.023 0.000 1.078 301 I CA 0.936 62.223 61.300 -0.022 0.000 1.292 301 I CB 0.740 38.727 38.000 -0.021 0.000 1.423 301 I HN 0.582 nan 8.210 nan 0.000 0.493 302 S N 6.103 121.789 115.700 -0.023 0.000 2.474 302 S HA 0.305 4.774 4.470 -0.001 0.000 0.321 302 S C 1.017 175.604 174.600 -0.023 0.000 1.080 302 S CA -0.766 57.419 58.200 -0.026 0.000 1.106 302 S CB 1.172 64.355 63.200 -0.028 0.000 0.984 302 S HN 0.569 nan 8.310 nan 0.000 0.464 303 E N 2.802 122.989 120.200 -0.022 0.000 2.077 303 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 303 E C 2.499 179.087 176.600 -0.020 0.000 0.989 303 E CA 1.273 57.661 56.400 -0.019 0.000 0.800 303 E CB -0.268 29.422 29.700 -0.018 0.000 0.746 303 E HN 0.854 nan 8.360 nan 0.000 0.452 304 E N 2.009 122.195 120.200 -0.025 0.000 2.136 304 E HA -0.234 4.116 4.350 -0.001 0.000 0.208 304 E C 1.876 178.464 176.600 -0.021 0.000 1.035 304 E CA 1.988 58.373 56.400 -0.025 0.000 0.838 304 E CB -1.280 28.401 29.700 -0.031 0.000 0.748 304 E HN 0.573 nan 8.360 nan 0.000 0.459 305 I N -4.456 116.102 120.570 -0.021 0.000 3.858 305 I HA 0.641 4.811 4.170 -0.001 0.000 0.325 305 I C 1.637 177.745 176.117 -0.015 0.000 1.403 305 I CA 0.552 61.842 61.300 -0.018 0.000 1.169 305 I CB -0.013 37.976 38.000 -0.018 0.000 1.077 305 I HN 0.403 nan 8.210 nan 0.000 0.403 306 G N 1.388 110.179 108.800 -0.015 0.000 2.175 306 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 306 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 306 G C 0.225 175.117 174.900 -0.014 0.000 0.982 306 G CA 0.014 45.106 45.100 -0.014 0.000 0.641 306 G HN 0.419 nan 8.290 nan 0.000 0.527 307 M N 0.744 120.335 119.600 -0.016 0.000 2.240 307 M HA 0.426 4.905 4.480 -0.001 0.000 0.333 307 M C 0.258 176.549 176.300 -0.016 0.000 1.110 307 M CA 0.762 56.052 55.300 -0.016 0.000 1.173 307 M CB 0.488 33.077 32.600 -0.018 0.000 1.458 307 M HN 0.254 nan 8.290 nan 0.000 0.458 308 E N 1.683 121.874 120.200 -0.016 0.000 2.224 308 E HA 0.147 4.496 4.350 -0.001 0.000 0.265 308 E C 0.011 176.601 176.600 -0.017 0.000 0.878 308 E CA -0.592 55.799 56.400 -0.015 0.000 0.759 308 E CB 2.082 31.774 29.700 -0.013 0.000 1.164 308 E HN 0.514 nan 8.360 nan 0.000 0.414 309 L N 3.212 124.426 121.223 -0.015 0.000 2.127 309 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 309 L C 1.977 178.836 176.870 -0.019 0.000 1.089 309 L CA 2.027 56.856 54.840 -0.017 0.000 0.757 309 L CB -0.288 41.764 42.059 -0.012 0.000 0.899 309 L HN 0.727 nan 8.230 nan 0.000 0.434 310 E N -0.349 119.841 120.200 -0.016 0.000 2.338 310 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 310 E C 1.696 178.284 176.600 -0.020 0.000 1.007 310 E CA 1.231 57.622 56.400 -0.016 0.000 0.849 310 E CB 0.100 29.793 29.700 -0.012 0.000 0.774 310 E HN 0.566 nan 8.360 nan 0.000 0.506 311 K N 0.199 120.586 120.400 -0.021 0.000 2.358 311 K HA 0.465 4.784 4.320 -0.001 0.000 0.197 311 K C 0.512 177.094 176.600 -0.030 0.000 1.025 311 K CA 0.438 56.711 56.287 -0.023 0.000 1.104 311 K CB 0.285 32.773 32.500 -0.020 0.000 0.855 311 K HN 0.263 nan 8.250 nan 0.000 0.531 312 A N 1.508 124.307 122.820 -0.035 0.000 2.445 312 A HA 0.522 4.842 4.320 -0.001 0.000 0.242 312 A C 0.787 178.334 177.584 -0.062 0.000 1.075 312 A CA 0.642 52.651 52.037 -0.046 0.000 0.777 312 A CB -0.095 18.876 19.000 -0.047 0.000 1.013 312 A HN 0.752 nan 8.150 nan 0.000 0.493 313 T N -0.819 113.690 114.554 -0.075 0.000 2.831 313 T HA 0.522 4.872 4.350 -0.001 0.000 0.287 313 T C 0.925 175.536 174.700 -0.149 0.000 1.070 313 T CA -0.694 61.348 62.100 -0.096 0.000 1.010 313 T CB 0.505 69.332 68.868 -0.069 0.000 1.264 313 T HN 0.335 nan 8.240 nan 0.000 0.532 314 L N 0.360 121.467 121.223 -0.194 0.000 2.261 314 L HA 0.001 4.341 4.340 -0.001 0.000 0.216 314 L C 3.368 180.122 176.870 -0.194 0.000 1.114 314 L CA 1.982 56.628 54.840 -0.323 0.000 0.777 314 L CB -1.094 40.774 42.059 -0.318 0.000 0.910 314 L HN 1.045 nan 8.230 nan 0.000 0.440 315 E N -0.053 120.090 120.200 -0.096 0.000 2.150 315 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 315 E C 1.699 178.280 176.600 -0.032 0.000 0.985 315 E CA 1.450 57.828 56.400 -0.038 0.000 0.814 315 E CB -0.423 29.262 29.700 -0.024 0.000 0.752 315 E HN 0.518 nan 8.360 nan 0.000 0.466 316 D N -0.295 120.072 120.400 -0.056 0.000 2.312 316 D HA 0.043 4.683 4.640 -0.001 0.000 0.211 316 D C 0.714 176.996 176.300 -0.030 0.000 0.964 316 D CA 0.146 54.122 54.000 -0.039 0.000 0.877 316 D CB 0.008 40.780 40.800 -0.047 0.000 0.924 316 D HN 0.383 nan 8.370 nan 0.000 0.515 317 L N 0.900 122.090 121.223 -0.055 0.000 2.397 317 L HA 0.295 4.634 4.340 -0.001 0.000 0.271 317 L C 1.325 178.259 176.870 0.106 0.000 1.148 317 L CA -0.496 54.343 54.840 -0.001 0.000 0.825 317 L CB 0.821 42.807 42.059 -0.121 0.000 1.117 317 L HN -0.135 nan 8.230 nan 0.000 0.456 318 G N 1.729 110.601 108.800 0.121 0.000 2.528 318 G HA2 0.539 4.499 3.960 -0.001 0.000 0.289 318 G HA3 0.539 4.499 3.960 -0.001 0.000 0.289 318 G C -0.885 174.113 174.900 0.164 0.000 1.192 318 G CA -0.392 44.777 45.100 0.115 0.000 0.921 318 G HN 0.639 nan 8.290 nan 0.000 0.512 319 Q N -1.249 118.609 119.800 0.097 0.000 2.345 319 Q HA 0.612 4.952 4.340 -0.001 0.000 0.275 319 Q C -0.867 175.139 176.000 0.009 0.000 1.063 319 Q CA -0.798 55.030 55.803 0.042 0.000 0.819 319 Q CB 2.622 31.367 28.738 0.011 0.000 1.356 319 Q HN 0.820 nan 8.270 nan 0.000 0.418 320 A N 0.366 123.174 122.820 -0.019 0.000 2.594 320 A HA 0.717 5.036 4.320 -0.001 0.000 0.291 320 A C -0.013 177.548 177.584 -0.039 0.000 1.105 320 A CA 0.021 52.049 52.037 -0.015 0.000 0.694 320 A CB 1.068 20.071 19.000 0.004 0.000 1.291 320 A HN 0.674 nan 8.150 nan 0.000 0.410 321 K N -0.109 120.273 120.400 -0.029 0.000 2.167 321 K HA 0.322 4.641 4.320 -0.001 0.000 0.203 321 K C 0.927 177.507 176.600 -0.033 0.000 1.052 321 K CA 1.832 58.098 56.287 -0.036 0.000 0.956 321 K CB -0.012 32.473 32.500 -0.025 0.000 0.735 321 K HN 0.922 nan 8.250 nan 0.000 0.451 322 R N -1.520 118.966 120.500 -0.023 0.000 2.604 322 R HA 0.510 4.850 4.340 -0.001 0.000 0.261 322 R C -2.206 174.085 176.300 -0.015 0.000 1.080 322 R CA -0.457 55.631 56.100 -0.020 0.000 0.917 322 R CB 2.309 32.598 30.300 -0.017 0.000 1.252 322 R HN 0.021 nan 8.270 nan 0.000 0.456 323 V N 3.817 123.721 119.914 -0.016 0.000 2.638 323 V HA 0.578 4.698 4.120 -0.001 0.000 0.306 323 V C -0.961 175.121 176.094 -0.020 0.000 1.052 323 V CA -0.716 61.574 62.300 -0.017 0.000 0.885 323 V CB 2.134 33.950 31.823 -0.012 0.000 0.999 323 V HN 0.519 nan 8.190 nan 0.000 0.424 324 V N 6.252 126.147 119.914 -0.031 0.000 2.483 324 V HA 0.582 4.702 4.120 -0.001 0.000 0.297 324 V C -0.553 175.516 176.094 -0.042 0.000 1.027 324 V CA -0.324 61.962 62.300 -0.024 0.000 0.855 324 V CB 1.777 33.586 31.823 -0.023 0.000 0.995 324 V HN 0.705 nan 8.190 nan 0.000 0.424 325 I N 5.192 125.761 120.570 -0.003 0.000 2.545 325 I HA 0.583 4.753 4.170 -0.001 0.000 0.292 325 I C -0.266 175.896 176.117 0.075 0.000 1.040 325 I CA -0.445 60.858 61.300 0.004 0.000 1.068 325 I CB 2.270 40.307 38.000 0.062 0.000 1.251 325 I HN 0.830 nan 8.210 nan 0.000 0.424 326 N N 3.846 122.535 118.700 -0.019 0.000 3.201 326 N HA 0.350 5.090 4.740 -0.001 0.000 0.344 326 N C 0.354 175.624 175.510 -0.400 0.000 1.465 326 N CA -0.997 52.040 53.050 -0.021 0.000 0.731 326 N CB 0.587 39.052 38.487 -0.037 0.000 1.677 326 N HN 0.441 nan 8.380 nan 0.000 0.631 327 K N -1.270 118.846 120.400 -0.473 0.000 2.147 327 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 327 K C -0.165 176.156 176.600 -0.464 0.000 1.049 327 K CA 1.686 57.511 56.287 -0.771 0.000 0.936 327 K CB -0.095 32.209 32.500 -0.328 0.000 0.722 327 K HN 0.514 nan 8.250 nan 0.000 0.446 328 D N -0.527 119.710 120.400 -0.271 0.000 2.455 328 D HA -0.002 4.638 4.640 -0.001 0.000 0.228 328 D C 0.607 176.812 176.300 -0.158 0.000 1.070 328 D CA 0.598 54.493 54.000 -0.176 0.000 0.881 328 D CB 0.877 41.610 40.800 -0.111 0.000 1.087 328 D HN 0.323 nan 8.370 nan 0.000 0.498 329 T N -1.822 112.623 114.554 -0.182 0.000 2.887 329 T HA 0.635 4.985 4.350 -0.001 0.000 0.292 329 T C -0.439 174.087 174.700 -0.290 0.000 1.087 329 T CA -0.546 61.424 62.100 -0.217 0.000 1.009 329 T CB 2.559 71.328 68.868 -0.164 0.000 1.203 329 T HN -0.286 nan 8.240 nan 0.000 0.518 330 T N 1.485 115.750 114.554 -0.482 0.000 2.881 330 T HA 0.649 4.999 4.350 -0.001 0.000 0.290 330 T C -0.971 173.458 174.700 -0.452 0.000 1.000 330 T CA -0.510 61.269 62.100 -0.534 0.000 0.978 330 T CB 1.727 70.033 68.868 -0.937 0.000 0.997 330 T HN 0.818 nan 8.240 nan 0.000 0.443 331 T N 3.624 118.041 114.554 -0.228 0.000 2.812 331 T HA 0.589 4.939 4.350 -0.001 0.000 0.282 331 T C -0.316 174.350 174.700 -0.056 0.000 0.990 331 T CA -0.489 61.537 62.100 -0.123 0.000 0.960 331 T CB 0.627 69.448 68.868 -0.078 0.000 0.948 331 T HN 0.425 nan 8.240 nan 0.000 0.438 332 I N 4.186 124.755 120.570 -0.003 0.000 2.362 332 I HA 0.483 4.652 4.170 -0.001 0.000 0.289 332 I C -0.511 175.618 176.117 0.020 0.000 0.994 332 I CA -0.719 60.598 61.300 0.027 0.000 1.158 332 I CB 1.231 39.279 38.000 0.080 0.000 1.315 332 I HN 0.451 nan 8.210 nan 0.000 0.451 333 I N 5.619 126.194 120.570 0.008 0.000 2.406 333 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 333 I C -0.747 175.372 176.117 0.003 0.000 0.999 333 I CA -0.496 60.806 61.300 0.004 0.000 1.124 333 I CB 1.447 39.444 38.000 -0.004 0.000 1.289 333 I HN 0.563 nan 8.210 nan 0.000 0.441 334 D N 4.099 124.502 120.400 0.005 0.000 2.778 334 D HA -0.112 4.528 4.640 -0.001 0.000 0.246 334 D C 0.258 176.561 176.300 0.004 0.000 1.107 334 D CA 0.841 54.842 54.000 0.002 0.000 0.732 334 D CB -0.951 39.846 40.800 -0.005 0.000 1.055 334 D HN 0.836 nan 8.370 nan 0.000 0.429 335 G N -0.136 108.671 108.800 0.012 0.000 2.406 335 G HA2 0.460 4.419 3.960 -0.001 0.000 0.251 335 G HA3 0.460 4.419 3.960 -0.001 0.000 0.251 335 G C 1.144 176.051 174.900 0.012 0.000 1.271 335 G CA -0.169 44.941 45.100 0.016 0.000 0.859 335 G HN 0.470 nan 8.290 nan 0.000 0.540 336 V N 0.000 119.921 119.914 0.012 0.000 2.409 336 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 336 V CA 0.000 62.307 62.300 0.011 0.000 1.235 336 V CB 0.000 31.831 31.823 0.014 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556