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 3ezz_1_D DATA FIRST_RESID 193 DATA SEQUENCE MGGPVEILPF LYLGSAYHAA RRDMLDALGI TALLNVSSDC PNHFEGHYQY DATA SEQUENCE KCIPVEDNHK ADISSWFMEA IEYIDAVKDC RGRVLVHSQA GISRSATICL DATA SEQUENCE AYLMMKKRVR LEEAFEFVKQ RRSIISPNFS FMGQLLQFES QVLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.393 176.300 0.154 0.000 1.140 193 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 193 M CB 0.000 32.331 32.600 -0.449 0.000 1.302 194 G N 0.335 109.141 108.800 0.010 0.000 2.317 194 G HA2 0.304 4.264 3.960 -0.000 0.000 0.227 194 G HA3 0.304 4.264 3.960 -0.000 0.000 0.227 194 G C 1.162 176.007 174.900 -0.092 0.000 1.042 194 G CA 0.899 45.984 45.100 -0.026 0.000 0.623 194 G HN 2.739 nan 8.290 nan 0.000 0.509 195 G N -0.867 107.776 108.800 -0.261 0.000 2.525 195 G HA2 0.435 4.395 3.960 -0.000 0.000 0.685 195 G HA3 0.435 4.395 3.960 -0.000 0.000 0.685 195 G C -3.071 171.648 174.900 -0.302 0.000 1.285 195 G CA -0.021 44.821 45.100 -0.430 0.000 0.849 195 G HN 0.698 nan 8.290 nan 0.000 0.653 196 P HA 0.459 nan 4.420 nan 0.000 0.275 196 P C 0.089 177.478 177.300 0.149 0.000 1.227 196 P CA -0.487 62.689 63.100 0.127 0.000 0.781 196 P CB 1.298 33.110 31.700 0.187 0.000 0.906 197 V N 2.453 122.429 119.914 0.104 0.000 2.509 197 V HA 0.146 4.266 4.120 -0.000 0.000 0.284 197 V C 0.726 176.698 176.094 -0.204 0.000 1.047 197 V CA -0.393 61.890 62.300 -0.029 0.000 0.952 197 V CB 0.981 32.764 31.823 -0.067 0.000 0.988 197 V HN 0.542 nan 8.190 nan 0.000 0.469 198 E N 3.988 123.914 120.200 -0.457 0.000 1.932 198 E HA 0.116 4.466 4.350 -0.000 0.000 0.275 198 E C 0.350 176.621 176.600 -0.549 0.000 1.159 198 E CA -0.509 55.272 56.400 -1.033 0.000 0.905 198 E CB 0.550 29.677 29.700 -0.955 0.000 1.059 198 E HN 0.551 nan 8.360 nan 0.000 0.400 199 I N 4.065 124.377 120.570 -0.430 0.000 2.162 199 I HA -0.082 4.088 4.170 -0.000 0.000 0.238 199 I C 1.173 177.224 176.117 -0.110 0.000 1.076 199 I CA 1.115 62.313 61.300 -0.171 0.000 1.353 199 I CB -0.653 37.301 38.000 -0.077 0.000 1.063 199 I HN 0.535 nan 8.210 nan 0.000 0.408 200 L N -0.452 120.587 121.223 -0.307 0.000 2.341 200 L HA 0.267 4.607 4.340 -0.000 0.000 0.267 200 L C -1.638 175.028 176.870 -0.340 0.000 1.009 200 L CA -1.583 53.060 54.840 -0.329 0.000 0.819 200 L CB 2.023 43.673 42.059 -0.681 0.000 1.323 200 L HN -0.200 nan 8.230 nan 0.000 0.425 201 P HA -0.212 nan 4.420 nan 0.000 0.217 201 P C 0.638 178.082 177.300 0.240 0.000 1.148 201 P CA 1.691 64.851 63.100 0.099 0.000 0.834 201 P CB 0.047 31.868 31.700 0.203 0.000 0.783 202 F N -3.981 116.051 119.950 0.136 0.000 2.661 202 F HA 0.484 5.011 4.527 -0.000 0.000 0.306 202 F C 0.078 175.964 175.800 0.143 0.000 1.094 202 F CA -0.958 57.126 58.000 0.140 0.000 1.254 202 F CB -0.194 38.842 39.000 0.059 0.000 1.040 202 F HN -0.285 nan 8.300 nan 0.000 0.562 203 L N 1.505 122.432 121.223 -0.492 0.000 2.372 203 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 203 L C -1.922 174.871 176.870 -0.129 0.000 0.988 203 L CA -1.039 53.581 54.840 -0.367 0.000 0.833 203 L CB 1.048 42.657 42.059 -0.749 0.000 1.236 203 L HN 0.092 nan 8.230 nan 0.000 0.410 204 Y N 4.440 124.662 120.300 -0.130 0.000 2.524 204 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 204 Y C -0.736 175.156 175.900 -0.013 0.000 1.012 204 Y CA -0.923 57.142 58.100 -0.058 0.000 1.068 204 Y CB 2.163 40.607 38.460 -0.026 0.000 1.249 204 Y HN 0.522 nan 8.280 nan 0.000 0.468 205 L N 1.607 122.913 121.223 0.138 0.000 2.365 205 L HA 0.976 5.316 4.340 -0.000 0.000 0.273 205 L C -0.273 176.703 176.870 0.177 0.000 1.000 205 L CA 0.000 54.912 54.840 0.119 0.000 0.819 205 L CB 1.543 43.630 42.059 0.048 0.000 1.284 205 L HN 0.737 nan 8.230 nan 0.000 0.418 206 G N 1.453 110.370 108.800 0.195 0.000 2.619 206 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 206 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 206 G C -1.760 173.160 174.900 0.033 0.000 1.330 206 G CA -0.133 45.105 45.100 0.230 0.000 0.789 206 G HN 0.699 nan 8.290 nan 0.000 0.487 207 S N -1.315 114.158 115.700 -0.379 0.000 2.687 207 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 207 S C 1.618 176.095 174.600 -0.206 0.000 1.170 207 S CA 0.612 58.592 58.200 -0.367 0.000 1.008 207 S CB 1.327 64.140 63.200 -0.646 0.000 1.026 207 S HN 1.606 nan 8.310 nan 0.000 0.541 208 A N 1.838 124.635 122.820 -0.038 0.000 2.066 208 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 208 A C 1.720 179.285 177.584 -0.031 0.000 1.157 208 A CA 1.155 53.181 52.037 -0.019 0.000 0.670 208 A CB -1.015 18.053 19.000 0.112 0.000 0.804 208 A HN 0.965 nan 8.150 nan 0.000 0.453 209 Y N 0.246 120.469 120.300 -0.128 0.000 2.181 209 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 209 Y C 2.351 178.284 175.900 0.055 0.000 1.146 209 Y CA 2.336 60.415 58.100 -0.036 0.000 1.164 209 Y CB -0.405 38.032 38.460 -0.038 0.000 0.982 209 Y HN 0.584 nan 8.280 nan 0.000 0.515 210 H N -1.079 118.082 119.070 0.151 0.000 2.353 210 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 210 H C 2.305 177.565 175.328 -0.114 0.000 1.090 210 H CA 0.410 56.480 56.048 0.036 0.000 1.327 210 H CB -0.140 29.637 29.762 0.026 0.000 1.383 210 H HN 0.470 nan 8.280 nan 0.000 0.508 211 A N 1.221 123.973 122.820 -0.114 0.000 2.024 211 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 211 A C 2.340 179.972 177.584 0.081 0.000 1.164 211 A CA 1.352 53.268 52.037 -0.202 0.000 0.643 211 A CB -0.534 18.091 19.000 -0.624 0.000 0.806 211 A HN 0.472 nan 8.150 nan 0.000 0.451 212 A N -1.242 121.615 122.820 0.063 0.000 2.275 212 A HA 0.224 4.544 4.320 -0.000 0.000 0.212 212 A C 0.765 178.407 177.584 0.097 0.000 1.201 212 A CA -0.238 51.895 52.037 0.161 0.000 0.843 212 A CB 0.093 19.058 19.000 -0.057 0.000 0.873 212 A HN 0.217 nan 8.150 nan 0.000 0.492 213 R N 0.384 120.866 120.500 -0.031 0.000 2.287 213 R HA 0.351 4.691 4.340 -0.000 0.000 0.316 213 R C 0.391 176.556 176.300 -0.225 0.000 1.050 213 R CA -0.322 55.704 56.100 -0.123 0.000 0.983 213 R CB 0.463 30.707 30.300 -0.094 0.000 1.140 213 R HN 0.399 nan 8.270 nan 0.000 0.528 214 R N 1.020 121.303 120.500 -0.361 0.000 2.073 214 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 214 R C 1.164 177.339 176.300 -0.208 0.000 1.134 214 R CA 2.339 58.191 56.100 -0.413 0.000 0.952 214 R CB 0.060 30.062 30.300 -0.496 0.000 0.850 214 R HN 0.580 nan 8.270 nan 0.000 0.433 215 D N 0.303 120.607 120.400 -0.160 0.000 2.133 215 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 215 D C 1.755 177.996 176.300 -0.098 0.000 1.001 215 D CA 1.720 55.657 54.000 -0.105 0.000 0.844 215 D CB -0.481 40.271 40.800 -0.081 0.000 0.944 215 D HN 0.245 nan 8.370 nan 0.000 0.447 216 M N -0.371 119.163 119.600 -0.110 0.000 2.132 216 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 216 M C 2.426 178.644 176.300 -0.136 0.000 1.065 216 M CA 1.092 56.324 55.300 -0.114 0.000 1.122 216 M CB -0.212 32.318 32.600 -0.116 0.000 1.365 216 M HN 0.015 nan 8.290 nan 0.000 0.411 217 L N -0.141 120.980 121.223 -0.170 0.000 2.012 217 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 217 L C 1.970 178.782 176.870 -0.097 0.000 1.073 217 L CA 1.114 55.837 54.840 -0.195 0.000 0.748 217 L CB -0.850 40.983 42.059 -0.376 0.000 0.891 217 L HN 0.296 nan 8.230 nan 0.000 0.431 218 D N 0.026 120.402 120.400 -0.040 0.000 2.224 218 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 218 D C 2.222 178.496 176.300 -0.044 0.000 0.965 218 D CA 1.284 55.279 54.000 -0.007 0.000 0.852 218 D CB 0.015 40.812 40.800 -0.005 0.000 0.947 218 D HN 0.310 nan 8.370 nan 0.000 0.494 219 A N 0.534 123.317 122.820 -0.062 0.000 1.969 219 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 219 A C 2.176 179.723 177.584 -0.061 0.000 1.169 219 A CA 0.751 52.755 52.037 -0.055 0.000 0.635 219 A CB -0.458 18.509 19.000 -0.056 0.000 0.810 219 A HN 0.209 nan 8.150 nan 0.000 0.445 220 L N -1.500 119.660 121.223 -0.104 0.000 2.585 220 L HA 0.201 4.541 4.340 -0.000 0.000 0.226 220 L C 1.495 178.253 176.870 -0.187 0.000 1.113 220 L CA 0.483 55.227 54.840 -0.160 0.000 0.876 220 L CB -0.024 41.856 42.059 -0.298 0.000 1.072 220 L HN 0.567 nan 8.230 nan 0.000 0.468 221 G N 1.366 110.097 108.800 -0.116 0.000 2.246 221 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 221 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 221 G C 0.208 175.047 174.900 -0.101 0.000 1.055 221 G CA -0.280 44.774 45.100 -0.076 0.000 0.851 221 G HN 0.147 nan 8.290 nan 0.000 0.500 222 I N 1.121 121.611 120.570 -0.133 0.000 2.588 222 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 222 I C 1.812 177.960 176.117 0.052 0.000 1.119 222 I CA 1.153 62.378 61.300 -0.125 0.000 1.419 222 I CB 0.856 38.746 38.000 -0.182 0.000 1.394 222 I HN 0.393 nan 8.210 nan 0.000 0.562 223 T N 2.027 116.610 114.554 0.049 0.000 2.999 223 T HA 0.434 4.784 4.350 -0.000 0.000 0.247 223 T C 0.548 175.319 174.700 0.118 0.000 1.012 223 T CA 0.237 62.395 62.100 0.098 0.000 1.048 223 T CB 0.491 69.377 68.868 0.030 0.000 1.020 223 T HN 0.627 nan 8.240 nan 0.000 0.478 224 A N 0.609 123.465 122.820 0.059 0.000 2.430 224 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 224 A C -1.752 175.858 177.584 0.044 0.000 1.124 224 A CA -0.843 51.231 52.037 0.062 0.000 0.766 224 A CB 1.356 20.380 19.000 0.039 0.000 1.328 224 A HN 0.305 nan 8.150 nan 0.000 0.424 225 L N 0.238 121.497 121.223 0.060 0.000 2.431 225 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 225 L C -1.061 175.930 176.870 0.202 0.000 0.978 225 L CA -0.233 54.662 54.840 0.092 0.000 0.822 225 L CB 1.978 44.006 42.059 -0.053 0.000 1.310 225 L HN 0.581 nan 8.230 nan 0.000 0.409 226 L N 3.691 125.011 121.223 0.163 0.000 2.337 226 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 226 L C -0.175 176.562 176.870 -0.222 0.000 1.018 226 L CA -0.087 54.761 54.840 0.014 0.000 0.876 226 L CB 0.540 42.660 42.059 0.102 0.000 1.236 226 L HN 0.561 nan 8.230 nan 0.000 0.436 227 N N 4.131 122.674 118.700 -0.262 0.000 2.406 227 N HA 0.003 4.743 4.740 -0.000 0.000 0.269 227 N C -0.001 175.283 175.510 -0.377 0.000 1.210 227 N CA 0.044 52.805 53.050 -0.480 0.000 0.966 227 N CB 0.788 39.174 38.487 -0.169 0.000 1.293 227 N HN 0.466 nan 8.380 nan 0.000 0.491 228 V N 2.501 122.180 119.914 -0.392 0.000 3.292 228 V HA 0.034 4.154 4.120 -0.000 0.000 0.372 228 V C 0.961 176.926 176.094 -0.214 0.000 1.249 228 V CA -0.052 62.085 62.300 -0.272 0.000 1.378 228 V CB -1.439 30.279 31.823 -0.176 0.000 1.245 228 V HN 0.664 nan 8.190 nan 0.000 0.467 229 S N -0.394 115.181 115.700 -0.207 0.000 2.823 229 S HA 0.531 5.001 4.470 -0.000 0.000 0.316 229 S C 0.830 175.334 174.600 -0.161 0.000 1.116 229 S CA 0.191 58.312 58.200 -0.130 0.000 0.911 229 S CB 1.932 65.096 63.200 -0.060 0.000 1.276 229 S HN 0.332 nan 8.310 nan 0.000 0.565 230 S N -0.701 114.931 115.700 -0.113 0.000 2.520 230 S HA 0.247 4.717 4.470 -0.000 0.000 0.219 230 S C 0.088 174.633 174.600 -0.091 0.000 1.028 230 S CA 0.108 58.236 58.200 -0.119 0.000 0.921 230 S CB -0.227 62.917 63.200 -0.094 0.000 0.844 230 S HN 0.790 nan 8.310 nan 0.000 0.495 231 D N 0.006 120.364 120.400 -0.070 0.000 2.525 231 D HA 0.169 4.809 4.640 -0.000 0.000 0.231 231 D C 0.123 176.385 176.300 -0.063 0.000 1.216 231 D CA -0.351 53.611 54.000 -0.063 0.000 0.813 231 D CB -0.512 40.262 40.800 -0.043 0.000 1.108 231 D HN 0.345 nan 8.370 nan 0.000 0.524 232 C N 3.098 122.371 119.300 -0.046 0.000 2.638 232 C HA 0.243 4.702 4.460 -0.000 0.000 0.410 232 C C -1.896 173.022 174.990 -0.119 0.000 1.404 232 C CA -0.769 58.233 59.018 -0.025 0.000 1.651 232 C CB -0.283 27.501 27.740 0.074 0.000 2.495 232 C HN 0.070 nan 8.230 nan 0.000 0.606 233 P HA 0.187 nan 4.420 nan 0.000 0.273 233 P C -0.901 176.024 177.300 -0.625 0.000 1.250 233 P CA 0.171 62.978 63.100 -0.489 0.000 0.793 233 P CB 0.394 31.670 31.700 -0.708 0.000 1.011 234 N N -0.022 118.248 118.700 -0.716 0.000 2.904 234 N HA 0.121 4.861 4.740 -0.000 0.000 0.257 234 N C 0.723 175.741 175.510 -0.821 0.000 1.363 234 N CA -0.335 52.170 53.050 -0.909 0.000 0.856 234 N CB 0.194 37.939 38.487 -1.237 0.000 1.166 234 N HN 0.468 nan 8.380 nan 0.000 0.499 235 H N 0.776 119.492 119.070 -0.589 0.000 2.353 235 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 235 H C 0.326 175.257 175.328 -0.662 0.000 1.103 235 H CA 1.264 56.857 56.048 -0.759 0.000 1.293 235 H CB 0.046 29.084 29.762 -1.206 0.000 1.372 235 H HN 0.475 nan 8.280 nan 0.000 0.501 236 F N 1.461 121.617 119.950 0.344 0.000 2.987 236 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 236 F C 1.459 177.614 175.800 0.591 0.000 1.221 236 F CA -0.488 57.814 58.000 0.502 0.000 1.307 236 F CB 0.303 39.701 39.000 0.664 0.000 1.108 236 F HN -0.139 nan 8.300 nan 0.000 0.521 237 E N 1.133 121.495 120.200 0.269 0.000 2.169 237 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 237 E C 2.349 179.116 176.600 0.278 0.000 1.016 237 E CA 1.541 58.048 56.400 0.178 0.000 0.817 237 E CB -0.291 29.389 29.700 -0.033 0.000 0.736 237 E HN 0.661 nan 8.360 nan 0.000 0.462 238 G N -0.520 108.406 108.800 0.211 0.000 2.421 238 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 238 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 238 G C 1.016 175.802 174.900 -0.191 0.000 1.143 238 G CA 0.707 45.789 45.100 -0.030 0.000 0.784 238 G HN 0.335 nan 8.290 nan 0.000 0.541 239 H N -2.141 117.012 119.070 0.138 0.000 2.654 239 H HA 0.337 4.893 4.556 -0.000 0.000 0.264 239 H C -0.444 174.655 175.328 -0.382 0.000 0.954 239 H CA -0.111 55.837 56.048 -0.167 0.000 1.199 239 H CB 0.325 29.867 29.762 -0.366 0.000 1.446 239 H HN 0.365 nan 8.280 nan 0.000 0.516 240 Y N 0.307 120.759 120.300 0.253 0.000 2.499 240 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 240 Y C 0.044 175.942 175.900 -0.002 0.000 0.987 240 Y CA -1.254 56.858 58.100 0.020 0.000 1.044 240 Y CB 1.442 39.781 38.460 -0.202 0.000 1.245 240 Y HN -0.086 nan 8.280 nan 0.000 0.461 241 Q N 1.708 121.584 119.800 0.127 0.000 2.296 241 Q HA 0.257 4.597 4.340 -0.000 0.000 0.262 241 Q C -1.706 174.387 176.000 0.156 0.000 0.981 241 Q CA -0.108 55.810 55.803 0.190 0.000 0.905 241 Q CB 0.582 29.431 28.738 0.185 0.000 1.186 241 Q HN 0.652 nan 8.270 nan 0.000 0.399 242 Y N 2.057 122.492 120.300 0.224 0.000 2.429 242 Y HA 0.433 4.982 4.550 -0.000 0.000 0.342 242 Y C -0.272 175.613 175.900 -0.025 0.000 1.004 242 Y CA -0.849 57.332 58.100 0.135 0.000 1.075 242 Y CB 1.791 40.301 38.460 0.084 0.000 1.214 242 Y HN 0.389 nan 8.280 nan 0.000 0.455 243 K N 2.016 122.371 120.400 -0.076 0.000 2.507 243 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 243 K C -1.793 174.642 176.600 -0.275 0.000 0.943 243 K CA -0.400 55.622 56.287 -0.442 0.000 0.794 243 K CB 1.361 32.931 32.500 -1.550 0.000 1.188 243 K HN 0.763 nan 8.250 nan 0.000 0.428 244 C N 5.502 124.679 119.300 -0.205 0.000 2.376 244 C HA 0.703 5.163 4.460 -0.000 0.000 0.335 244 C C -0.465 174.348 174.990 -0.294 0.000 1.229 244 C CA -0.792 58.099 59.018 -0.212 0.000 1.867 244 C CB -0.211 27.433 27.740 -0.161 0.000 2.319 244 C HN 0.861 nan 8.230 nan 0.000 0.515 245 I N 6.729 127.042 120.570 -0.428 0.000 2.796 245 I HA 0.234 4.404 4.170 -0.000 0.000 0.279 245 I C -2.006 173.602 176.117 -0.849 0.000 1.289 245 I CA -1.332 59.491 61.300 -0.795 0.000 1.021 245 I CB 1.355 38.990 38.000 -0.609 0.000 1.414 245 I HN 0.536 nan 8.210 nan 0.000 0.562 246 P HA 0.013 nan 4.420 nan 0.000 0.248 246 P C -0.411 176.625 177.300 -0.440 0.000 1.254 246 P CA 0.561 63.378 63.100 -0.472 0.000 1.252 246 P CB 0.230 31.755 31.700 -0.291 0.000 1.465 247 V N 2.972 122.675 119.914 -0.351 0.000 3.001 247 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 247 V C 0.186 176.242 176.094 -0.064 0.000 1.099 247 V CA -0.849 61.324 62.300 -0.212 0.000 0.989 247 V CB 2.718 34.372 31.823 -0.281 0.000 1.040 247 V HN 0.220 nan 8.190 nan 0.000 0.434 248 E N 0.662 120.882 120.200 0.035 0.000 2.221 248 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 248 E C -1.116 175.592 176.600 0.181 0.000 0.933 248 E CA -0.731 55.709 56.400 0.068 0.000 0.809 248 E CB 1.876 31.599 29.700 0.039 0.000 1.190 248 E HN 0.708 nan 8.360 nan 0.000 0.406 249 D N 1.469 121.927 120.400 0.097 0.000 2.608 249 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 249 D C -0.576 175.685 176.300 -0.065 0.000 1.123 249 D CA 0.139 54.148 54.000 0.015 0.000 1.030 249 D CB -0.228 40.549 40.800 -0.039 0.000 1.093 249 D HN 0.135 nan 8.370 nan 0.000 0.497 250 N N -0.152 118.548 118.700 0.000 0.000 2.815 250 N HA 0.203 4.943 4.740 -0.000 0.000 0.315 250 N C 0.894 176.428 175.510 0.041 0.000 1.320 250 N CA -0.440 52.624 53.050 0.024 0.000 0.846 250 N CB 1.036 39.488 38.487 -0.059 0.000 1.344 250 N HN 0.367 nan 8.380 nan 0.000 0.593 251 H N -0.782 118.301 119.070 0.022 0.000 2.729 251 H HA 0.295 4.851 4.556 -0.000 0.000 0.263 251 H C 0.000 175.404 175.328 0.127 0.000 0.961 251 H CA 0.294 56.384 56.048 0.071 0.000 1.217 251 H CB 0.496 30.288 29.762 0.051 0.000 1.447 251 H HN 0.314 nan 8.280 nan 0.000 0.496 252 K N 1.434 121.581 120.400 -0.422 0.000 2.551 252 K HA 0.436 4.755 4.320 -0.000 0.000 0.204 252 K C -0.010 176.564 176.600 -0.043 0.000 1.033 252 K CA 0.027 56.163 56.287 -0.251 0.000 1.187 252 K CB 0.679 32.955 32.500 -0.374 0.000 0.900 252 K HN 0.197 nan 8.250 nan 0.000 0.499 253 A N 1.604 124.487 122.820 0.104 0.000 2.303 253 A HA 0.193 4.513 4.320 -0.000 0.000 0.320 253 A C -0.998 176.657 177.584 0.119 0.000 1.192 253 A CA -0.676 51.459 52.037 0.164 0.000 0.821 253 A CB 0.749 19.953 19.000 0.339 0.000 1.188 253 A HN 0.162 nan 8.150 nan 0.000 0.492 254 D N 2.885 123.311 120.400 0.044 0.000 2.767 254 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 254 D C 0.675 176.925 176.300 -0.082 0.000 1.187 254 D CA -0.216 53.768 54.000 -0.027 0.000 0.999 254 D CB -0.274 40.510 40.800 -0.027 0.000 1.042 254 D HN 0.458 nan 8.370 nan 0.000 0.510 255 I N 0.850 121.245 120.570 -0.291 0.000 2.614 255 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 255 I C 1.846 177.484 176.117 -0.798 0.000 1.189 255 I CA 0.923 61.968 61.300 -0.426 0.000 1.462 255 I CB 0.103 37.602 38.000 -0.836 0.000 1.092 255 I HN 0.325 nan 8.210 nan 0.000 0.442 256 S N 0.439 115.551 115.700 -0.980 0.000 2.370 256 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 256 S C 2.198 176.203 174.600 -0.990 0.000 1.033 256 S CA 1.384 58.611 58.200 -1.622 0.000 1.011 256 S CB -1.108 61.759 63.200 -0.555 0.000 0.852 256 S HN 0.661 nan 8.310 nan 0.000 0.457 257 S N 1.790 117.178 115.700 -0.521 0.000 2.372 257 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 257 S C 1.493 175.831 174.600 -0.437 0.000 1.044 257 S CA 1.503 59.425 58.200 -0.462 0.000 1.050 257 S CB -1.511 61.339 63.200 -0.583 0.000 0.901 257 S HN 0.830 nan 8.310 nan 0.000 0.447 258 W N 0.781 121.880 121.300 -0.335 0.000 2.699 258 W HA 0.331 4.991 4.660 -0.000 0.000 0.249 258 W C 1.602 178.080 176.519 -0.069 0.000 1.280 258 W CA -0.879 56.357 57.345 -0.183 0.000 1.345 258 W CB -0.924 28.436 29.460 -0.167 0.000 1.128 258 W HN 0.130 nan 8.180 nan 0.000 0.642 259 F N 0.389 120.335 119.950 -0.006 0.000 2.063 259 F HA -0.359 4.168 4.527 -0.000 0.000 0.298 259 F C 2.297 178.069 175.800 -0.047 0.000 1.105 259 F CA 1.213 59.117 58.000 -0.159 0.000 1.215 259 F CB -1.467 37.170 39.000 -0.605 0.000 0.972 259 F HN -0.127 nan 8.300 nan 0.000 0.483 260 M N -0.318 119.387 119.600 0.174 0.000 2.086 260 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 260 M C 2.228 178.632 176.300 0.173 0.000 1.067 260 M CA 1.460 56.857 55.300 0.162 0.000 1.116 260 M CB -1.574 31.096 32.600 0.118 0.000 1.348 260 M HN 0.290 nan 8.290 nan 0.000 0.407 261 E N 0.086 120.382 120.200 0.159 0.000 2.085 261 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 261 E C 1.959 178.702 176.600 0.238 0.000 0.994 261 E CA 1.547 58.055 56.400 0.180 0.000 0.801 261 E CB 0.067 29.880 29.700 0.188 0.000 0.743 261 E HN 0.427 nan 8.360 nan 0.000 0.453 262 A N 1.115 124.091 122.820 0.259 0.000 1.858 262 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 262 A C 2.201 179.981 177.584 0.326 0.000 1.190 262 A CA 1.455 53.655 52.037 0.272 0.000 0.617 262 A CB -0.694 18.452 19.000 0.245 0.000 0.827 262 A HN 0.345 nan 8.150 nan 0.000 0.443 263 I N -0.282 120.486 120.570 0.330 0.000 2.194 263 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 263 I C 2.539 178.877 176.117 0.369 0.000 1.093 263 I CA 1.795 63.354 61.300 0.432 0.000 1.355 263 I CB -0.575 37.611 38.000 0.310 0.000 1.046 263 I HN 0.464 nan 8.210 nan 0.000 0.413 264 E N 0.139 120.503 120.200 0.272 0.000 2.021 264 E HA -0.309 4.041 4.350 -0.000 0.000 0.200 264 E C 2.164 178.905 176.600 0.235 0.000 1.015 264 E CA 2.014 58.547 56.400 0.220 0.000 0.824 264 E CB -0.441 29.372 29.700 0.188 0.000 0.762 264 E HN 0.436 nan 8.360 nan 0.000 0.454 265 Y N 1.545 121.928 120.300 0.139 0.000 2.069 265 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 265 Y C 2.051 178.022 175.900 0.119 0.000 1.175 265 Y CA 1.770 59.939 58.100 0.115 0.000 1.134 265 Y CB -0.358 38.166 38.460 0.107 0.000 0.965 265 Y HN 0.014 nan 8.280 nan 0.000 0.498 266 I N -0.160 120.503 120.570 0.154 0.000 2.163 266 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 266 I C 2.171 178.342 176.117 0.091 0.000 1.085 266 I CA 1.759 63.090 61.300 0.051 0.000 1.347 266 I CB -0.586 37.393 38.000 -0.034 0.000 1.044 266 I HN 0.254 nan 8.210 nan 0.000 0.408 267 D N 1.149 121.679 120.400 0.217 0.000 2.123 267 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 267 D C 2.235 178.524 176.300 -0.018 0.000 0.992 267 D CA 1.650 55.730 54.000 0.132 0.000 0.833 267 D CB -0.097 40.797 40.800 0.157 0.000 0.954 267 D HN 0.379 nan 8.370 nan 0.000 0.455 268 A N 0.993 123.798 122.820 -0.025 0.000 1.849 268 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 268 A C 2.585 180.091 177.584 -0.131 0.000 1.202 268 A CA 1.975 53.967 52.037 -0.075 0.000 0.629 268 A CB -1.002 17.949 19.000 -0.081 0.000 0.834 268 A HN 0.164 nan 8.150 nan 0.000 0.447 269 V N 0.747 120.530 119.914 -0.219 0.000 2.594 269 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 269 V C 2.493 178.530 176.094 -0.095 0.000 1.069 269 V CA 2.317 64.512 62.300 -0.175 0.000 1.082 269 V CB -0.863 30.821 31.823 -0.231 0.000 0.680 269 V HN 0.725 nan 8.190 nan 0.000 0.469 270 K N 0.360 120.676 120.400 -0.138 0.000 2.057 270 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 270 K C 1.717 178.160 176.600 -0.261 0.000 1.049 270 K CA 1.890 57.963 56.287 -0.357 0.000 0.931 270 K CB -0.211 31.843 32.500 -0.743 0.000 0.714 270 K HN 0.469 nan 8.250 nan 0.000 0.440 271 D N 0.508 120.804 120.400 -0.172 0.000 2.224 271 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 271 D C 1.613 177.867 176.300 -0.077 0.000 0.965 271 D CA 0.883 54.814 54.000 -0.115 0.000 0.852 271 D CB -0.182 40.571 40.800 -0.079 0.000 0.947 271 D HN 0.322 nan 8.370 nan 0.000 0.494 272 C N 0.636 119.896 119.300 -0.068 0.000 2.573 272 C HA 0.226 4.686 4.460 -0.000 0.000 0.273 272 C C 0.998 175.969 174.990 -0.032 0.000 1.346 272 C CA -0.528 58.465 59.018 -0.042 0.000 1.702 272 C CB -1.437 26.280 27.740 -0.039 0.000 1.751 272 C HN 0.321 nan 8.230 nan 0.000 0.583 273 R N -0.091 120.383 120.500 -0.042 0.000 3.525 273 R HA -0.164 4.176 4.340 -0.000 0.000 0.276 273 R C 0.799 177.111 176.300 0.019 0.000 1.116 273 R CA 0.280 56.372 56.100 -0.014 0.000 0.745 273 R CB -1.764 28.533 30.300 -0.006 0.000 1.185 273 R HN 0.749 nan 8.270 nan 0.000 0.454 274 G N -0.145 108.667 108.800 0.020 0.000 2.695 274 G HA2 0.625 4.585 3.960 -0.000 0.000 0.213 274 G HA3 0.625 4.585 3.960 -0.000 0.000 0.213 274 G C -0.443 174.514 174.900 0.095 0.000 1.406 274 G CA -0.610 44.511 45.100 0.036 0.000 1.049 274 G HN 0.154 nan 8.290 nan 0.000 0.573 275 R N -0.862 119.677 120.500 0.065 0.000 2.518 275 R HA 0.386 4.726 4.340 -0.000 0.000 0.287 275 R C -1.579 174.739 176.300 0.030 0.000 1.135 275 R CA -0.454 55.692 56.100 0.076 0.000 0.967 275 R CB 2.119 32.392 30.300 -0.044 0.000 1.212 275 R HN 0.310 nan 8.270 nan 0.000 0.422 276 V N 3.482 123.445 119.914 0.081 0.000 2.617 276 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 276 V C -0.198 175.950 176.094 0.090 0.000 1.048 276 V CA -0.879 61.462 62.300 0.069 0.000 0.964 276 V CB 1.730 33.596 31.823 0.072 0.000 1.004 276 V HN 0.525 nan 8.190 nan 0.000 0.466 277 L N 5.237 126.521 121.223 0.102 0.000 2.337 277 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 277 L C -0.388 176.605 176.870 0.205 0.000 1.018 277 L CA 0.071 54.998 54.840 0.146 0.000 0.876 277 L CB 1.149 43.269 42.059 0.101 0.000 1.236 277 L HN 0.450 nan 8.230 nan 0.000 0.436 278 V N 5.670 125.676 119.914 0.153 0.000 2.555 278 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 278 V C 0.144 176.326 176.094 0.148 0.000 1.044 278 V CA -0.178 62.182 62.300 0.099 0.000 1.026 278 V CB 0.330 32.187 31.823 0.057 0.000 0.981 278 V HN 0.917 nan 8.190 nan 0.000 0.480 279 H N 2.195 121.294 119.070 0.048 0.000 3.064 279 H HA 0.725 5.281 4.556 -0.000 0.000 0.352 279 H C -1.093 174.246 175.328 0.018 0.000 1.260 279 H CA -0.545 55.525 56.048 0.037 0.000 1.160 279 H CB 1.949 31.740 29.762 0.047 0.000 1.879 279 H HN 0.624 nan 8.280 nan 0.000 0.544 280 S N 1.017 116.792 115.700 0.124 0.000 2.661 280 S HA 0.135 4.605 4.470 -0.000 0.000 0.285 280 S C 1.052 175.725 174.600 0.121 0.000 1.138 280 S CA -0.408 57.834 58.200 0.070 0.000 0.855 280 S CB 2.837 66.057 63.200 0.033 0.000 1.136 280 S HN 0.867 nan 8.310 nan 0.000 0.484 281 Q N 0.826 120.674 119.800 0.081 0.000 2.007 281 Q HA -0.303 4.037 4.340 -0.000 0.000 0.214 281 Q C 1.840 177.858 176.000 0.029 0.000 1.031 281 Q CA 2.951 58.790 55.803 0.059 0.000 0.886 281 Q CB -0.795 27.964 28.738 0.034 0.000 0.992 281 Q HN 0.962 nan 8.270 nan 0.000 0.415 282 A N -1.330 121.497 122.820 0.011 0.000 2.169 282 A HA 0.383 4.703 4.320 -0.000 0.000 0.210 282 A C 1.339 178.905 177.584 -0.029 0.000 1.168 282 A CA 0.795 52.820 52.037 -0.019 0.000 0.813 282 A CB 0.084 19.073 19.000 -0.018 0.000 0.861 282 A HN 0.920 nan 8.150 nan 0.000 0.481 283 G N -0.527 108.275 108.800 0.005 0.000 2.256 283 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.272 283 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.272 283 G C 0.476 175.385 174.900 0.014 0.000 1.076 283 G CA 0.687 45.797 45.100 0.016 0.000 0.882 283 G HN 0.474 nan 8.290 nan 0.000 0.497 284 I N -1.258 119.324 120.570 0.020 0.000 3.570 284 I HA 0.154 4.324 4.170 -0.000 0.000 0.270 284 I C 2.203 178.349 176.117 0.048 0.000 1.162 284 I CA 0.938 62.247 61.300 0.016 0.000 1.413 284 I CB 0.008 38.004 38.000 -0.007 0.000 1.437 284 I HN 0.265 nan 8.210 nan 0.000 0.457 285 S N 0.723 116.460 115.700 0.062 0.000 2.460 285 S HA 0.105 4.575 4.470 -0.000 0.000 0.185 285 S C 2.000 176.751 174.600 0.251 0.000 0.908 285 S CA 0.304 58.577 58.200 0.121 0.000 0.894 285 S CB -0.105 63.104 63.200 0.014 0.000 0.855 285 S HN 0.082 nan 8.310 nan 0.000 0.574 286 R N 1.301 121.973 120.500 0.288 0.000 2.154 286 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 286 R C 2.669 179.052 176.300 0.138 0.000 1.121 286 R CA 2.238 58.500 56.100 0.271 0.000 0.915 286 R CB -1.064 29.343 30.300 0.179 0.000 0.856 286 R HN 0.665 nan 8.270 nan 0.000 0.431 287 S N 0.420 116.170 115.700 0.083 0.000 2.440 287 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 287 S C 2.049 176.698 174.600 0.083 0.000 1.014 287 S CA 1.148 59.383 58.200 0.059 0.000 0.980 287 S CB -0.262 62.973 63.200 0.059 0.000 0.775 287 S HN 0.471 nan 8.310 nan 0.000 0.499 288 A N 1.924 124.809 122.820 0.108 0.000 1.855 288 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 288 A C 2.427 180.099 177.584 0.146 0.000 1.195 288 A CA 1.609 53.713 52.037 0.111 0.000 0.610 288 A CB -1.613 17.453 19.000 0.109 0.000 0.837 288 A HN 0.489 nan 8.150 nan 0.000 0.444 289 T N 0.938 115.614 114.554 0.203 0.000 2.620 289 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 289 T C 1.774 176.544 174.700 0.118 0.000 1.044 289 T CA 1.984 64.215 62.100 0.219 0.000 1.161 289 T CB -0.584 68.447 68.868 0.271 0.000 0.862 289 T HN 0.405 nan 8.240 nan 0.000 0.438 290 I N 0.369 121.014 120.570 0.126 0.000 2.226 290 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 290 I C 2.722 178.888 176.117 0.081 0.000 1.100 290 I CA 0.908 62.268 61.300 0.100 0.000 1.374 290 I CB -0.461 37.609 38.000 0.117 0.000 1.057 290 I HN 0.354 nan 8.210 nan 0.000 0.413 291 C N 0.605 119.959 119.300 0.090 0.000 2.422 291 C HA -0.119 4.341 4.460 -0.000 0.000 0.279 291 C C 2.731 177.809 174.990 0.146 0.000 1.305 291 C CA 0.579 59.657 59.018 0.101 0.000 1.757 291 C CB -0.965 26.816 27.740 0.069 0.000 1.962 291 C HN 0.434 nan 8.230 nan 0.000 0.499 292 L N 0.921 122.213 121.223 0.114 0.000 1.988 292 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 292 L C 2.935 179.848 176.870 0.070 0.000 1.071 292 L CA 1.693 56.605 54.840 0.119 0.000 0.744 292 L CB -0.936 41.211 42.059 0.148 0.000 0.893 292 L HN 0.298 nan 8.230 nan 0.000 0.433 293 A N -0.583 122.184 122.820 -0.089 0.000 1.903 293 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 293 A C 2.216 179.841 177.584 0.068 0.000 1.191 293 A CA 2.184 54.078 52.037 -0.238 0.000 0.638 293 A CB -1.153 17.107 19.000 -1.234 0.000 0.823 293 A HN 0.531 nan 8.150 nan 0.000 0.451 294 Y N 0.384 120.670 120.300 -0.023 0.000 2.145 294 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 294 Y C 2.024 177.968 175.900 0.073 0.000 1.145 294 Y CA 2.012 60.150 58.100 0.064 0.000 1.148 294 Y CB -0.251 38.254 38.460 0.074 0.000 0.981 294 Y HN 0.235 nan 8.280 nan 0.000 0.507 295 L N -0.620 120.715 121.223 0.187 0.000 2.027 295 L HA -0.276 4.064 4.340 -0.000 0.000 0.206 295 L C 2.582 179.428 176.870 -0.041 0.000 1.074 295 L CA 1.570 56.447 54.840 0.062 0.000 0.745 295 L CB -0.618 41.487 42.059 0.077 0.000 0.898 295 L HN 0.333 nan 8.230 nan 0.000 0.433 296 M N -0.976 118.629 119.600 0.009 0.000 2.073 296 M HA -0.299 4.181 4.480 -0.000 0.000 0.258 296 M C 2.376 178.625 176.300 -0.086 0.000 1.070 296 M CA 2.002 57.287 55.300 -0.025 0.000 1.103 296 M CB -0.434 32.176 32.600 0.017 0.000 1.321 296 M HN 0.304 nan 8.290 nan 0.000 0.405 297 M N 0.716 120.281 119.600 -0.057 0.000 2.218 297 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 297 M C 2.094 178.294 176.300 -0.166 0.000 1.081 297 M CA 1.874 57.116 55.300 -0.097 0.000 1.100 297 M CB -0.336 32.284 32.600 0.033 0.000 1.258 297 M HN -0.117 nan 8.290 nan 0.000 0.438 298 K N 0.407 120.625 120.400 -0.302 0.000 2.034 298 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 298 K C 1.813 178.317 176.600 -0.161 0.000 1.051 298 K CA 1.563 57.669 56.287 -0.301 0.000 0.931 298 K CB -0.571 31.585 32.500 -0.573 0.000 0.715 298 K HN 0.401 nan 8.250 nan 0.000 0.446 299 K N 0.581 120.894 120.400 -0.144 0.000 2.374 299 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 299 K C -0.378 176.165 176.600 -0.095 0.000 1.023 299 K CA -0.151 56.075 56.287 -0.103 0.000 1.103 299 K CB 0.402 32.832 32.500 -0.116 0.000 0.848 299 K HN 0.180 nan 8.250 nan 0.000 0.528 300 R N 0.622 121.062 120.500 -0.101 0.000 2.381 300 R HA -0.152 4.188 4.340 -0.000 0.000 0.314 300 R C -0.255 176.000 176.300 -0.076 0.000 1.073 300 R CA 0.577 56.621 56.100 -0.093 0.000 0.953 300 R CB -1.819 28.432 30.300 -0.081 0.000 2.657 300 R HN 0.124 nan 8.270 nan 0.000 0.507 301 V N -1.419 118.453 119.914 -0.069 0.000 3.206 301 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 301 V C 0.058 176.137 176.094 -0.026 0.000 1.257 301 V CA -1.464 60.809 62.300 -0.044 0.000 1.057 301 V CB 2.218 34.016 31.823 -0.043 0.000 1.075 301 V HN 0.331 nan 8.190 nan 0.000 0.443 302 R N 1.099 121.597 120.500 -0.003 0.000 2.543 302 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 302 R C 1.065 177.393 176.300 0.046 0.000 1.074 302 R CA -0.235 55.872 56.100 0.012 0.000 1.076 302 R CB 0.811 31.122 30.300 0.019 0.000 0.993 302 R HN 0.922 nan 8.270 nan 0.000 0.459 303 L N 3.410 124.663 121.223 0.049 0.000 2.137 303 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 303 L C 2.012 178.959 176.870 0.129 0.000 1.085 303 L CA 2.016 56.910 54.840 0.090 0.000 0.760 303 L CB -0.556 41.544 42.059 0.069 0.000 0.893 303 L HN 0.754 nan 8.230 nan 0.000 0.434 304 E N -0.349 119.903 120.200 0.087 0.000 2.012 304 E HA -0.326 4.024 4.350 -0.000 0.000 0.197 304 E C 2.134 178.838 176.600 0.174 0.000 1.007 304 E CA 1.594 58.059 56.400 0.109 0.000 0.816 304 E CB -0.345 29.392 29.700 0.061 0.000 0.762 304 E HN 0.728 nan 8.360 nan 0.000 0.451 305 E N 0.112 120.386 120.200 0.123 0.000 2.049 305 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 305 E C 1.943 178.649 176.600 0.176 0.000 1.007 305 E CA 1.412 57.888 56.400 0.125 0.000 0.809 305 E CB -0.268 29.474 29.700 0.070 0.000 0.749 305 E HN 0.346 nan 8.360 nan 0.000 0.450 306 A N 0.817 123.735 122.820 0.163 0.000 1.841 306 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 306 A C 2.100 179.847 177.584 0.272 0.000 1.199 306 A CA 1.634 53.788 52.037 0.195 0.000 0.621 306 A CB -1.303 17.787 19.000 0.150 0.000 0.835 306 A HN 0.545 nan 8.150 nan 0.000 0.445 307 F N 0.881 120.900 119.950 0.116 0.000 2.106 307 F HA -0.286 4.241 4.527 0.000 0.000 0.299 307 F C 2.341 178.200 175.800 0.098 0.000 1.082 307 F CA 2.419 60.481 58.000 0.103 0.000 1.244 307 F CB -0.051 39.001 39.000 0.086 0.000 0.997 307 F HN 0.273 nan 8.300 nan 0.000 0.486 308 E N -0.225 120.105 120.200 0.217 0.000 2.006 308 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 308 E C 2.152 178.780 176.600 0.047 0.000 0.993 308 E CA 1.411 57.872 56.400 0.101 0.000 0.808 308 E CB -1.338 28.452 29.700 0.150 0.000 0.764 308 E HN 0.487 nan 8.360 nan 0.000 0.449 309 F N 1.649 121.596 119.950 -0.005 0.000 2.167 309 F HA -0.286 4.241 4.527 -0.000 0.000 0.301 309 F C 1.953 177.717 175.800 -0.061 0.000 1.066 309 F CA 1.379 59.365 58.000 -0.023 0.000 1.285 309 F CB 0.035 39.033 39.000 -0.002 0.000 1.032 309 F HN -0.147 nan 8.300 nan 0.000 0.495 310 V N -0.562 119.320 119.914 -0.054 0.000 2.685 310 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 310 V C 2.338 178.280 176.094 -0.254 0.000 1.054 310 V CA 1.114 63.314 62.300 -0.167 0.000 1.076 310 V CB -0.565 31.233 31.823 -0.041 0.000 0.725 310 V HN 0.076 nan 8.190 nan 0.000 0.467 311 K N 0.817 121.038 120.400 -0.297 0.000 2.152 311 K HA -0.215 4.104 4.320 -0.000 0.000 0.206 311 K C 2.131 178.608 176.600 -0.205 0.000 1.048 311 K CA 1.555 57.665 56.287 -0.294 0.000 0.933 311 K CB -0.322 31.998 32.500 -0.300 0.000 0.721 311 K HN 0.577 nan 8.250 nan 0.000 0.447 312 Q N -0.119 119.553 119.800 -0.213 0.000 2.297 312 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 312 Q C 1.868 177.735 176.000 -0.222 0.000 0.962 312 Q CA 0.918 56.601 55.803 -0.200 0.000 0.879 312 Q CB 0.138 28.741 28.738 -0.224 0.000 0.947 312 Q HN 0.094 nan 8.270 nan 0.000 0.462 313 R N 0.158 120.497 120.500 -0.267 0.000 2.064 313 R HA 0.153 4.493 4.340 -0.000 0.000 0.221 313 R C 0.685 176.892 176.300 -0.155 0.000 1.136 313 R CA 0.757 56.714 56.100 -0.237 0.000 0.980 313 R CB -0.053 30.073 30.300 -0.290 0.000 0.876 313 R HN -0.027 nan 8.270 nan 0.000 0.437 314 R N 1.768 122.182 120.500 -0.144 0.000 2.547 314 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 314 R C 0.318 176.552 176.300 -0.111 0.000 1.630 314 R CA 0.041 56.083 56.100 -0.097 0.000 1.470 314 R CB 0.566 30.827 30.300 -0.064 0.000 1.178 314 R HN 0.187 nan 8.270 nan 0.000 0.591 315 S N 1.756 117.394 115.700 -0.103 0.000 2.461 315 S HA -0.205 4.265 4.470 -0.000 0.000 0.249 315 S C 1.431 175.982 174.600 -0.081 0.000 1.012 315 S CA 1.089 59.230 58.200 -0.097 0.000 0.982 315 S CB -0.334 62.824 63.200 -0.069 0.000 0.764 315 S HN 0.555 nan 8.310 nan 0.000 0.506 316 I N 1.494 122.025 120.570 -0.066 0.000 2.928 316 I HA 0.139 4.309 4.170 -0.000 0.000 0.266 316 I C 0.870 176.960 176.117 -0.046 0.000 1.234 316 I CA -0.398 60.874 61.300 -0.046 0.000 1.483 316 I CB -0.908 37.070 38.000 -0.035 0.000 1.097 316 I HN 0.257 nan 8.210 nan 0.000 0.455 317 I N 0.842 121.364 120.570 -0.080 0.000 3.076 317 I HA -0.197 3.973 4.170 -0.000 0.000 0.321 317 I C 0.771 176.888 176.117 -0.001 0.000 1.216 317 I CA 1.019 62.271 61.300 -0.081 0.000 1.460 317 I CB -0.079 37.776 38.000 -0.241 0.000 1.313 317 I HN 0.131 nan 8.210 nan 0.000 0.546 318 S N 6.941 122.685 115.700 0.073 0.000 2.769 318 S HA 0.288 4.758 4.470 -0.000 0.000 0.150 318 S C -2.597 172.050 174.600 0.079 0.000 1.034 318 S CA -0.922 57.349 58.200 0.118 0.000 1.096 318 S CB 0.403 63.621 63.200 0.031 0.000 1.567 318 S HN 0.271 nan 8.310 nan 0.000 0.435 319 P HA 0.145 nan 4.420 nan 0.000 0.266 319 P C -0.171 177.099 177.300 -0.050 0.000 1.215 319 P CA -0.085 63.111 63.100 0.159 0.000 0.763 319 P CB 0.045 31.936 31.700 0.319 0.000 0.806 320 N N 2.642 121.165 118.700 -0.295 0.000 2.345 320 N HA -0.091 4.649 4.740 -0.000 0.000 0.243 320 N C 0.610 175.961 175.510 -0.264 0.000 1.246 320 N CA 0.183 52.943 53.050 -0.483 0.000 0.863 320 N CB -0.228 37.910 38.487 -0.582 0.000 1.096 320 N HN 0.268 nan 8.380 nan 0.000 0.446 321 F N 0.125 120.046 119.950 -0.048 0.000 2.063 321 F HA -0.346 4.181 4.527 0.000 0.000 0.297 321 F C 2.844 178.688 175.800 0.073 0.000 1.099 321 F CA 1.561 59.566 58.000 0.009 0.000 1.220 321 F CB -0.809 38.186 39.000 -0.008 0.000 0.972 321 F HN 0.696 nan 8.300 nan 0.000 0.487 322 S N 0.419 116.272 115.700 0.255 0.000 2.369 322 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 322 S C 1.961 176.817 174.600 0.427 0.000 1.043 322 S CA 1.952 60.330 58.200 0.296 0.000 1.074 322 S CB -0.875 62.500 63.200 0.291 0.000 0.962 322 S HN 0.394 nan 8.310 nan 0.000 0.433 323 F N 0.047 120.090 119.950 0.155 0.000 2.161 323 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 323 F C 2.600 178.517 175.800 0.195 0.000 1.089 323 F CA 0.979 59.082 58.000 0.172 0.000 1.282 323 F CB -0.340 38.753 39.000 0.156 0.000 1.010 323 F HN 0.320 nan 8.300 nan 0.000 0.485 324 M N 0.996 120.820 119.600 0.374 0.000 2.086 324 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 324 M C 2.348 178.782 176.300 0.223 0.000 1.067 324 M CA 1.849 57.303 55.300 0.257 0.000 1.116 324 M CB -1.295 31.438 32.600 0.222 0.000 1.348 324 M HN 0.054 nan 8.290 nan 0.000 0.407 325 G N -1.140 107.795 108.800 0.225 0.000 2.418 325 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 325 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 325 G C 1.421 176.443 174.900 0.203 0.000 1.158 325 G CA 0.738 45.945 45.100 0.179 0.000 0.771 325 G HN 0.592 nan 8.290 nan 0.000 0.545 326 Q N -0.329 119.621 119.800 0.250 0.000 2.170 326 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 326 Q C 2.542 178.772 176.000 0.385 0.000 0.976 326 Q CA 0.601 56.568 55.803 0.272 0.000 0.858 326 Q CB -0.193 28.680 28.738 0.225 0.000 0.907 326 Q HN 0.422 nan 8.270 nan 0.000 0.433 327 L N 0.056 121.492 121.223 0.355 0.000 2.291 327 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 327 L C 1.989 179.015 176.870 0.260 0.000 1.120 327 L CA 0.607 55.636 54.840 0.316 0.000 0.799 327 L CB -0.045 42.157 42.059 0.239 0.000 0.925 327 L HN 0.258 nan 8.230 nan 0.000 0.446 328 L N -1.269 120.077 121.223 0.205 0.000 2.084 328 L HA -0.165 4.175 4.340 -0.000 0.000 0.202 328 L C 2.573 179.528 176.870 0.142 0.000 1.074 328 L CA 0.927 55.848 54.840 0.135 0.000 0.757 328 L CB -0.486 41.632 42.059 0.099 0.000 0.918 328 L HN 0.252 nan 8.230 nan 0.000 0.444 329 Q N -0.083 119.823 119.800 0.176 0.000 2.118 329 Q HA -0.314 4.026 4.340 -0.000 0.000 0.211 329 Q C 2.198 178.324 176.000 0.208 0.000 0.998 329 Q CA 2.443 58.347 55.803 0.168 0.000 0.872 329 Q CB -0.244 28.604 28.738 0.183 0.000 0.925 329 Q HN 0.404 nan 8.270 nan 0.000 0.414 330 F N 1.235 121.269 119.950 0.139 0.000 2.234 330 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 330 F C 2.070 177.904 175.800 0.055 0.000 1.087 330 F CA 1.759 59.840 58.000 0.135 0.000 1.340 330 F CB -0.269 38.863 39.000 0.220 0.000 1.031 330 F HN 0.210 nan 8.300 nan 0.000 0.500 331 E N 0.280 120.453 120.200 -0.045 0.000 2.023 331 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 331 E C 2.357 178.843 176.600 -0.190 0.000 1.003 331 E CA 2.117 58.418 56.400 -0.166 0.000 0.809 331 E CB -0.304 29.380 29.700 -0.026 0.000 0.755 331 E HN 0.519 nan 8.360 nan 0.000 0.449 332 S N 0.511 116.157 115.700 -0.091 0.000 2.368 332 S HA -0.339 4.131 4.470 -0.000 0.000 0.226 332 S C 2.057 176.588 174.600 -0.115 0.000 1.044 332 S CA 1.778 59.934 58.200 -0.074 0.000 1.062 332 S CB -0.774 62.411 63.200 -0.024 0.000 0.931 332 S HN 0.385 nan 8.310 nan 0.000 0.440 333 Q N 0.648 120.368 119.800 -0.133 0.000 2.077 333 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 333 Q C 2.475 178.337 176.000 -0.231 0.000 0.989 333 Q CA 1.852 57.569 55.803 -0.142 0.000 0.853 333 Q CB -0.644 28.045 28.738 -0.082 0.000 0.907 333 Q HN 0.515 nan 8.270 nan 0.000 0.418 334 V N 1.041 120.691 119.914 -0.439 0.000 2.392 334 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 334 V C 2.092 178.053 176.094 -0.222 0.000 1.059 334 V CA 1.512 63.566 62.300 -0.410 0.000 1.051 334 V CB -0.447 31.015 31.823 -0.601 0.000 0.658 334 V HN 0.356 nan 8.190 nan 0.000 0.455 335 L N -0.413 120.700 121.223 -0.184 0.000 2.156 335 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 335 L C 1.786 178.605 176.870 -0.084 0.000 1.095 335 L CA 0.518 55.289 54.840 -0.115 0.000 0.770 335 L CB -0.647 41.356 42.059 -0.094 0.000 0.914 335 L HN 0.355 nan 8.230 nan 0.000 0.439 336 A N 0.000 122.771 122.820 -0.082 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 336 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486