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 1ecs_1_B DATA FIRST_RESID 202 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQGWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNEL 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 202 T HA 0.000 nan 4.350 nan 0.000 0.228 202 T C 0.000 174.699 174.700 -0.002 0.000 1.109 202 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 202 T CB 0.000 68.869 68.868 0.001 0.000 0.612 203 D N 3.228 123.626 120.400 -0.004 0.000 2.414 203 D HA 0.369 5.011 4.640 0.003 0.000 0.242 203 D C 0.465 176.764 176.300 -0.002 0.000 1.129 203 D CA 0.279 54.276 54.000 -0.005 0.000 0.885 203 D CB 0.884 41.681 40.800 -0.006 0.000 1.198 203 D HN 0.689 nan 8.370 nan 0.000 0.437 204 Q N -0.646 119.153 119.800 -0.001 0.000 2.386 204 Q HA 0.663 5.005 4.340 0.003 0.000 0.274 204 Q C -2.040 173.963 176.000 0.006 0.000 1.011 204 Q CA -1.227 54.578 55.803 0.004 0.000 0.867 204 Q CB 1.536 30.280 28.738 0.009 0.000 1.409 204 Q HN 0.322 nan 8.270 nan 0.000 0.395 205 A N 1.822 124.646 122.820 0.007 0.000 2.292 205 A HA 0.785 5.107 4.320 0.003 0.000 0.319 205 A C -0.231 177.363 177.584 0.017 0.000 1.206 205 A CA -0.147 51.897 52.037 0.011 0.000 0.835 205 A CB 1.116 20.120 19.000 0.007 0.000 1.164 205 A HN 0.798 nan 8.150 nan 0.000 0.505 206 T N 0.774 115.344 114.554 0.027 0.000 2.887 206 T HA 0.755 5.107 4.350 0.003 0.000 0.288 206 T C -2.874 171.841 174.700 0.024 0.000 1.021 206 T CA -1.850 60.266 62.100 0.025 0.000 1.000 206 T CB 1.282 70.174 68.868 0.040 0.000 1.034 206 T HN 0.371 nan 8.240 nan 0.000 0.467 207 P HA 0.310 nan 4.420 nan 0.000 0.272 207 P C -0.813 176.449 177.300 -0.063 0.000 1.223 207 P CA -0.454 62.629 63.100 -0.028 0.000 0.784 207 P CB 0.266 31.917 31.700 -0.081 0.000 0.923 208 N N 1.344 120.041 118.700 -0.005 0.000 2.483 208 N HA 0.411 5.153 4.740 0.003 0.000 0.267 208 N C -0.940 174.559 175.510 -0.018 0.000 0.998 208 N CA -0.551 52.505 53.050 0.011 0.000 0.918 208 N CB 0.980 39.609 38.487 0.236 0.000 1.215 208 N HN 0.225 nan 8.380 nan 0.000 0.500 209 L N 2.787 123.755 121.223 -0.424 0.000 2.354 209 L HA 0.667 5.008 4.340 0.003 0.000 0.269 209 L C -2.287 173.998 176.870 -0.975 0.000 1.005 209 L CA -2.134 52.344 54.840 -0.604 0.000 0.819 209 L CB 2.217 43.851 42.059 -0.709 0.000 1.311 209 L HN 0.274 nan 8.230 nan 0.000 0.423 210 P HA 0.147 nan 4.420 nan 0.000 0.281 210 P C -1.075 175.986 177.300 -0.399 0.000 1.249 210 P CA -0.454 61.945 63.100 -1.168 0.000 0.810 210 P CB 1.881 33.073 31.700 -0.846 0.000 1.008 211 S N 1.323 116.868 115.700 -0.258 0.000 2.672 211 S HA 0.305 4.777 4.470 0.003 0.000 0.291 211 S C 0.874 175.420 174.600 -0.090 0.000 1.145 211 S CA -0.716 57.454 58.200 -0.051 0.000 1.013 211 S CB 0.734 64.034 63.200 0.167 0.000 1.017 211 S HN 0.282 nan 8.310 nan 0.000 0.487 212 R N 2.111 122.554 120.500 -0.095 0.000 2.193 212 R HA 0.118 4.459 4.340 0.003 0.000 0.213 212 R C -0.432 175.808 176.300 -0.100 0.000 1.055 212 R CA 0.777 56.817 56.100 -0.099 0.000 0.995 212 R CB 0.092 30.342 30.300 -0.084 0.000 0.893 212 R HN 0.630 nan 8.270 nan 0.000 0.459 213 D N -1.252 119.106 120.400 -0.071 0.000 2.613 213 D HA 0.105 4.747 4.640 0.003 0.000 0.230 213 D C 0.242 176.575 176.300 0.055 0.000 1.365 213 D CA -0.402 53.565 54.000 -0.054 0.000 0.976 213 D CB 0.511 41.291 40.800 -0.033 0.000 1.415 213 D HN -0.157 nan 8.370 nan 0.000 0.589 214 F N 1.087 120.981 119.950 -0.094 0.000 2.126 214 F HA -0.191 4.340 4.527 0.007 0.000 0.299 214 F C 1.689 177.426 175.800 -0.106 0.000 1.096 214 F CA 0.502 58.426 58.000 -0.126 0.000 1.255 214 F CB 0.205 39.153 39.000 -0.087 0.000 0.997 214 F HN 0.417 nan 8.300 nan 0.000 0.479 215 D N 0.119 120.597 120.400 0.130 0.000 2.104 215 D HA -0.152 4.490 4.640 0.003 0.000 0.194 215 D C 2.249 178.571 176.300 0.037 0.000 0.994 215 D CA 1.542 55.578 54.000 0.060 0.000 0.830 215 D CB -0.449 40.375 40.800 0.041 0.000 0.959 215 D HN 0.126 nan 8.370 nan 0.000 0.452 216 S N -0.179 115.539 115.700 0.030 0.000 2.387 216 S HA -0.088 4.384 4.470 0.003 0.000 0.226 216 S C 2.107 176.731 174.600 0.041 0.000 1.026 216 S CA 1.085 59.302 58.200 0.028 0.000 0.972 216 S CB -0.293 62.912 63.200 0.008 0.000 0.814 216 S HN 0.275 nan 8.310 nan 0.000 0.477 217 T N 2.634 117.187 114.554 -0.002 0.000 2.674 217 T HA -0.065 4.287 4.350 0.003 0.000 0.265 217 T C 2.215 176.937 174.700 0.037 0.000 1.039 217 T CA 1.340 63.421 62.100 -0.032 0.000 1.150 217 T CB -0.584 68.101 68.868 -0.304 0.000 0.864 217 T HN 0.468 nan 8.240 nan 0.000 0.427 218 A N 1.435 124.217 122.820 -0.063 0.000 1.908 218 A HA 0.052 4.374 4.320 0.003 0.000 0.218 218 A C 2.614 180.239 177.584 0.069 0.000 1.181 218 A CA 2.042 54.063 52.037 -0.026 0.000 0.627 218 A CB -1.106 17.862 19.000 -0.054 0.000 0.818 218 A HN 0.526 nan 8.150 nan 0.000 0.445 219 A N -1.483 121.376 122.820 0.066 0.000 1.930 219 A HA 0.026 4.348 4.320 0.003 0.000 0.217 219 A C 2.030 179.658 177.584 0.072 0.000 1.175 219 A CA 1.481 53.554 52.037 0.059 0.000 0.627 219 A CB -0.644 18.384 19.000 0.047 0.000 0.815 219 A HN 0.679 nan 8.150 nan 0.000 0.443 220 F N -0.662 119.259 119.950 -0.049 0.000 2.075 220 F HA -0.171 4.358 4.527 0.003 0.000 0.297 220 F C 2.060 177.766 175.800 -0.156 0.000 1.113 220 F CA 1.806 59.722 58.000 -0.139 0.000 1.218 220 F CB -0.388 38.474 39.000 -0.230 0.000 0.984 220 F HN 0.281 nan 8.300 nan 0.000 0.472 221 Y N 0.453 120.771 120.300 0.030 0.000 2.439 221 Y HA -0.113 4.439 4.550 0.003 0.000 0.292 221 Y C 2.484 178.436 175.900 0.087 0.000 1.130 221 Y CA 1.360 59.442 58.100 -0.031 0.000 1.254 221 Y CB -0.647 37.729 38.460 -0.140 0.000 1.000 221 Y HN 0.263 nan 8.280 nan 0.000 0.554 222 E N 0.963 121.262 120.200 0.166 0.000 2.153 222 E HA -0.214 4.138 4.350 0.003 0.000 0.194 222 E C 1.865 178.487 176.600 0.037 0.000 0.988 222 E CA 0.988 57.461 56.400 0.122 0.000 0.811 222 E CB 0.015 29.756 29.700 0.068 0.000 0.746 222 E HN 0.449 nan 8.360 nan 0.000 0.466 223 R N 0.008 120.466 120.500 -0.070 0.000 2.193 223 R HA -0.065 4.276 4.340 0.003 0.000 0.229 223 R C 1.839 178.056 176.300 -0.137 0.000 1.110 223 R CA 0.749 56.768 56.100 -0.134 0.000 0.988 223 R CB -0.163 29.997 30.300 -0.232 0.000 0.871 223 R HN 0.294 nan 8.270 nan 0.000 0.458 224 L N -0.164 121.015 121.223 -0.074 0.000 2.685 224 L HA 0.276 4.618 4.340 0.003 0.000 0.233 224 L C 0.927 177.848 176.870 0.086 0.000 1.173 224 L CA 0.151 54.971 54.840 -0.033 0.000 0.961 224 L CB 0.505 42.587 42.059 0.038 0.000 1.217 224 L HN 0.383 nan 8.230 nan 0.000 0.478 225 G N -0.482 108.360 108.800 0.069 0.000 2.175 225 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 225 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 225 G C 0.070 174.946 174.900 -0.039 0.000 0.982 225 G CA -0.532 44.560 45.100 -0.013 0.000 0.641 225 G HN 0.170 nan 8.290 nan 0.000 0.527 226 F N 1.500 121.515 119.950 0.108 0.000 2.412 226 F HA 0.566 5.095 4.527 0.004 0.000 0.348 226 F C 1.222 177.064 175.800 0.071 0.000 1.102 226 F CA 0.581 58.651 58.000 0.116 0.000 1.196 226 F CB 1.475 40.584 39.000 0.182 0.000 1.144 226 F HN 0.218 nan 8.300 nan 0.000 0.541 227 G N 3.043 111.964 108.800 0.201 0.000 2.489 227 G HA2 0.639 4.601 3.960 0.003 0.000 0.327 227 G HA3 0.639 4.601 3.960 0.003 0.000 0.327 227 G C -0.970 174.005 174.900 0.125 0.000 1.189 227 G CA -0.900 44.276 45.100 0.128 0.000 0.962 227 G HN 0.561 nan 8.290 nan 0.000 0.486 228 I N 1.089 121.705 120.570 0.077 0.000 2.416 228 I HA 0.123 4.295 4.170 0.003 0.000 0.288 228 I C 1.246 177.409 176.117 0.077 0.000 1.051 228 I CA -0.256 61.077 61.300 0.055 0.000 1.375 228 I CB 1.678 39.682 38.000 0.005 0.000 1.407 228 I HN 0.337 nan 8.210 nan 0.000 0.516 229 V N 3.812 123.797 119.914 0.118 0.000 3.604 229 V HA 0.374 4.496 4.120 0.003 0.000 0.277 229 V C -0.061 176.169 176.094 0.227 0.000 1.399 229 V CA -0.003 62.382 62.300 0.142 0.000 1.034 229 V CB 0.066 31.973 31.823 0.139 0.000 0.824 229 V HN 0.556 nan 8.190 nan 0.000 0.439 230 F N 1.022 121.005 119.950 0.055 0.000 2.628 230 F HA 0.806 5.335 4.527 0.003 0.000 0.309 230 F C -0.783 175.048 175.800 0.052 0.000 1.108 230 F CA -0.962 57.082 58.000 0.073 0.000 0.971 230 F CB 1.758 40.831 39.000 0.121 0.000 1.279 230 F HN 0.080 nan 8.300 nan 0.000 0.441 231 R N 4.261 124.357 120.500 -0.673 0.000 2.522 231 R HA 0.412 4.754 4.340 0.003 0.000 0.273 231 R C -2.134 173.850 176.300 -0.526 0.000 1.133 231 R CA -0.469 55.385 56.100 -0.409 0.000 0.969 231 R CB 1.401 31.583 30.300 -0.197 0.000 1.235 231 R HN 0.840 nan 8.270 nan 0.000 0.433 232 D N 3.013 123.320 120.400 -0.155 0.000 2.904 232 D HA 0.326 4.967 4.640 0.003 0.000 0.290 232 D C 0.449 176.882 176.300 0.222 0.000 1.180 232 D CA -0.113 53.886 54.000 -0.001 0.000 1.065 232 D CB 0.408 41.237 40.800 0.049 0.000 1.386 232 D HN 0.370 nan 8.370 nan 0.000 0.599 233 A N -1.045 121.888 122.820 0.188 0.000 2.067 233 A HA 0.258 4.579 4.320 0.003 0.000 0.219 233 A C 1.709 179.427 177.584 0.223 0.000 1.158 233 A CA 1.819 53.958 52.037 0.169 0.000 0.661 233 A CB -0.957 18.102 19.000 0.097 0.000 0.801 233 A HN 0.652 nan 8.150 nan 0.000 0.452 234 G N -3.532 105.492 108.800 0.373 0.000 3.104 234 G HA2 0.332 4.294 3.960 0.003 0.000 0.237 234 G HA3 0.332 4.294 3.960 0.003 0.000 0.237 234 G C -0.083 175.279 174.900 0.771 0.000 1.035 234 G CA -0.216 45.136 45.100 0.420 0.000 0.844 234 G HN 0.343 nan 8.290 nan 0.000 0.531 235 W N 0.448 122.100 121.300 0.587 0.000 3.138 235 W HA 0.739 5.400 4.660 0.002 0.000 0.331 235 W C -1.861 174.772 176.519 0.191 0.000 1.166 235 W CA -0.973 56.653 57.345 0.468 0.000 1.212 235 W CB 2.034 31.735 29.460 0.401 0.000 1.399 235 W HN -0.115 nan 8.180 nan 0.000 0.514 236 M N 6.269 125.672 119.600 -0.329 0.000 2.386 236 M HA 0.515 4.997 4.480 0.003 0.000 0.293 236 M C -1.921 174.321 176.300 -0.098 0.000 1.120 236 M CA -0.424 54.672 55.300 -0.341 0.000 0.909 236 M CB 2.158 34.116 32.600 -1.071 0.000 1.661 236 M HN 0.298 nan 8.290 nan 0.000 0.452 237 I N 5.537 126.193 120.570 0.143 0.000 2.406 237 I HA 0.443 4.615 4.170 0.003 0.000 0.290 237 I C -1.089 175.106 176.117 0.130 0.000 0.999 237 I CA -0.676 60.724 61.300 0.166 0.000 1.124 237 I CB 1.669 39.825 38.000 0.260 0.000 1.289 237 I HN 0.611 nan 8.210 nan 0.000 0.441 238 L N 5.930 127.237 121.223 0.141 0.000 2.334 238 L HA 0.609 4.951 4.340 0.003 0.000 0.273 238 L C -0.494 176.558 176.870 0.304 0.000 1.013 238 L CA -0.579 54.373 54.840 0.186 0.000 0.816 238 L CB 1.953 44.080 42.059 0.113 0.000 1.278 238 L HN 0.600 nan 8.230 nan 0.000 0.431 239 Q N 2.732 122.727 119.800 0.326 0.000 2.359 239 Q HA 0.458 4.800 4.340 0.003 0.000 0.274 239 Q C -1.305 174.740 176.000 0.075 0.000 1.074 239 Q CA -0.851 55.092 55.803 0.234 0.000 0.810 239 Q CB 2.707 31.519 28.738 0.124 0.000 1.342 239 Q HN 0.544 nan 8.270 nan 0.000 0.427 240 R N 3.020 123.417 120.500 -0.171 0.000 2.545 240 R HA 0.431 4.773 4.340 0.003 0.000 0.289 240 R C 0.163 176.341 176.300 -0.204 0.000 1.327 240 R CA 0.718 56.569 56.100 -0.416 0.000 1.040 240 R CB 0.488 30.090 30.300 -1.165 0.000 1.176 240 R HN 0.951 nan 8.270 nan 0.000 0.518 241 G N 3.758 112.498 108.800 -0.100 0.000 2.596 241 G HA2 -0.376 3.586 3.960 0.003 0.000 0.304 241 G HA3 -0.376 3.586 3.960 0.003 0.000 0.304 241 G C 0.237 175.123 174.900 -0.024 0.000 1.189 241 G CA 0.560 45.630 45.100 -0.051 0.000 0.986 241 G HN 0.662 nan 8.290 nan 0.000 0.548 242 D N 1.111 121.501 120.400 -0.017 0.000 2.340 242 D HA 0.143 4.785 4.640 0.003 0.000 0.220 242 D C 1.214 177.525 176.300 0.018 0.000 1.039 242 D CA 0.208 54.210 54.000 0.003 0.000 0.866 242 D CB 0.116 40.918 40.800 0.003 0.000 0.913 242 D HN 0.336 nan 8.370 nan 0.000 0.523 243 L N 1.357 122.588 121.223 0.014 0.000 2.361 243 L HA 0.259 4.601 4.340 0.003 0.000 0.278 243 L C 0.209 177.170 176.870 0.151 0.000 1.113 243 L CA 0.076 54.964 54.840 0.079 0.000 0.849 243 L CB 0.789 42.904 42.059 0.095 0.000 1.155 243 L HN -0.161 nan 8.230 nan 0.000 0.452 244 M N 5.412 125.093 119.600 0.136 0.000 2.253 244 M HA 0.539 5.021 4.480 0.003 0.000 0.314 244 M C -1.590 174.758 176.300 0.080 0.000 1.019 244 M CA -0.447 54.933 55.300 0.133 0.000 0.932 244 M CB 1.565 34.215 32.600 0.085 0.000 1.606 244 M HN 0.449 nan 8.290 nan 0.000 0.430 245 L N 4.408 125.657 121.223 0.043 0.000 2.365 245 L HA 0.594 4.936 4.340 0.003 0.000 0.273 245 L C -0.754 175.972 176.870 -0.239 0.000 1.000 245 L CA -0.734 53.994 54.840 -0.187 0.000 0.819 245 L CB 2.167 44.016 42.059 -0.351 0.000 1.284 245 L HN 0.668 nan 8.230 nan 0.000 0.418 246 E N 2.795 122.756 120.200 -0.398 0.000 2.199 246 E HA 0.580 4.932 4.350 0.003 0.000 0.269 246 E C -1.575 174.510 176.600 -0.858 0.000 0.899 246 E CA -0.607 55.559 56.400 -0.390 0.000 0.772 246 E CB 2.522 32.214 29.700 -0.013 0.000 1.155 246 E HN 0.226 nan 8.360 nan 0.000 0.408 247 F N 2.016 121.498 119.950 -0.780 0.000 2.520 247 F HA 0.418 4.947 4.527 0.003 0.000 0.322 247 F C -0.342 174.980 175.800 -0.797 0.000 1.103 247 F CA -1.157 56.416 58.000 -0.712 0.000 0.926 247 F CB 1.075 39.748 39.000 -0.545 0.000 1.154 247 F HN 0.362 nan 8.300 nan 0.000 0.453 248 F N 0.935 120.671 119.950 -0.356 0.000 2.492 248 F HA 0.889 5.417 4.527 0.002 0.000 0.327 248 F C -0.159 175.739 175.800 0.163 0.000 1.079 248 F CA -1.795 56.143 58.000 -0.103 0.000 0.967 248 F CB 0.590 39.533 39.000 -0.095 0.000 1.169 248 F HN 0.579 nan 8.300 nan 0.000 0.472 249 A N 2.061 125.039 122.820 0.263 0.000 2.491 249 A HA 0.275 4.597 4.320 0.003 0.000 0.261 249 A C -0.745 176.920 177.584 0.135 0.000 1.101 249 A CA 0.097 52.088 52.037 -0.077 0.000 0.772 249 A CB -0.614 18.221 19.000 -0.276 0.000 1.043 249 A HN 0.901 nan 8.150 nan 0.000 0.501 250 H N 4.809 123.829 119.070 -0.085 0.000 2.490 250 H HA 0.308 4.865 4.556 0.002 0.000 0.230 250 H C -2.232 173.081 175.328 -0.024 0.000 1.417 250 H CA -1.974 54.081 56.048 0.013 0.000 1.449 250 H CB 0.872 30.639 29.762 0.007 0.000 1.649 250 H HN 0.402 nan 8.280 nan 0.000 0.519 251 P HA -0.066 nan 4.420 nan 0.000 0.218 251 P C 1.410 178.683 177.300 -0.045 0.000 1.148 251 P CA 1.443 64.532 63.100 -0.019 0.000 0.822 251 P CB 0.056 31.755 31.700 -0.002 0.000 0.784 252 G N -0.330 108.474 108.800 0.007 0.000 3.026 252 G HA2 0.060 4.022 3.960 0.003 0.000 0.208 252 G HA3 0.060 4.022 3.960 0.003 0.000 0.208 252 G C 0.479 175.263 174.900 -0.192 0.000 1.169 252 G CA -0.276 44.812 45.100 -0.019 0.000 0.788 252 G HN 0.226 nan 8.290 nan 0.000 0.533 253 L N 0.666 121.565 121.223 -0.541 0.000 2.514 253 L HA 0.236 4.578 4.340 0.003 0.000 0.280 253 L C -0.426 176.347 176.870 -0.162 0.000 1.223 253 L CA -0.128 54.385 54.840 -0.545 0.000 0.864 253 L CB 0.966 42.690 42.059 -0.559 0.000 1.118 253 L HN -0.067 nan 8.230 nan 0.000 0.494 254 D N 5.944 126.316 120.400 -0.047 0.000 2.473 254 D HA 0.314 4.956 4.640 0.003 0.000 0.226 254 D C -1.920 174.393 176.300 0.022 0.000 1.089 254 D CA -2.055 51.952 54.000 0.012 0.000 0.883 254 D CB 1.458 42.286 40.800 0.048 0.000 1.029 254 D HN 0.337 nan 8.370 nan 0.000 0.517 255 P HA -0.097 nan 4.420 nan 0.000 0.217 255 P C 1.677 178.941 177.300 -0.060 0.000 1.148 255 P CA 0.777 63.823 63.100 -0.090 0.000 0.828 255 P CB 0.385 31.942 31.700 -0.238 0.000 0.783 256 L N -1.478 119.749 121.223 0.007 0.000 2.217 256 L HA -0.016 4.326 4.340 0.003 0.000 0.211 256 L C 2.005 178.874 176.870 -0.002 0.000 1.107 256 L CA 1.023 55.869 54.840 0.010 0.000 0.783 256 L CB -0.738 41.349 42.059 0.046 0.000 0.919 256 L HN -0.073 nan 8.230 nan 0.000 0.442 257 A N -0.895 121.946 122.820 0.036 0.000 2.415 257 A HA 0.123 4.445 4.320 0.003 0.000 0.248 257 A C 0.908 178.562 177.584 0.115 0.000 1.299 257 A CA -0.020 52.062 52.037 0.076 0.000 0.899 257 A CB -0.159 18.908 19.000 0.111 0.000 0.997 257 A HN 0.235 nan 8.150 nan 0.000 0.506 258 S N -1.163 114.567 115.700 0.051 0.000 2.499 258 S HA 0.380 4.852 4.470 0.003 0.000 0.279 258 S C -0.334 174.254 174.600 -0.021 0.000 1.219 258 S CA -0.456 57.806 58.200 0.105 0.000 1.062 258 S CB 0.251 63.576 63.200 0.208 0.000 0.978 258 S HN 0.424 nan 8.310 nan 0.000 0.489 259 W N 4.018 125.170 121.300 -0.247 0.000 3.194 259 W HA 0.403 5.064 4.660 0.002 0.000 0.408 259 W C -0.574 175.794 176.519 -0.251 0.000 1.072 259 W CA -1.052 56.158 57.345 -0.225 0.000 1.953 259 W CB -0.413 28.904 29.460 -0.237 0.000 1.091 259 W HN 0.509 nan 8.180 nan 0.000 0.699 260 F N 1.781 121.840 119.950 0.182 0.000 2.399 260 F HA 0.416 4.945 4.527 0.003 0.000 0.342 260 F C 1.156 177.001 175.800 0.075 0.000 1.106 260 F CA -0.064 58.015 58.000 0.132 0.000 1.196 260 F CB 0.864 39.927 39.000 0.105 0.000 1.163 260 F HN -0.203 nan 8.300 nan 0.000 0.547 261 S N 1.543 117.395 115.700 0.254 0.000 2.587 261 S HA 0.791 5.263 4.470 0.003 0.000 0.269 261 S C -1.006 173.665 174.600 0.118 0.000 1.154 261 S CA -1.013 57.277 58.200 0.151 0.000 0.824 261 S CB 1.248 64.513 63.200 0.108 0.000 1.118 261 S HN 1.159 nan 8.310 nan 0.000 0.462 262 C N -0.428 118.922 119.300 0.085 0.000 3.332 262 C HA 0.917 5.379 4.460 0.003 0.000 0.329 262 C C -0.441 174.581 174.990 0.053 0.000 1.434 262 C CA -0.734 58.318 59.018 0.056 0.000 1.314 262 C CB 0.567 28.322 27.740 0.025 0.000 1.664 262 C HN 1.141 nan 8.230 nan 0.000 0.457 263 C N 1.515 120.836 119.300 0.034 0.000 2.355 263 C HA 0.717 5.179 4.460 0.003 0.000 0.332 263 C C -0.126 174.877 174.990 0.021 0.000 1.255 263 C CA -0.425 58.611 59.018 0.030 0.000 1.792 263 C CB 0.366 28.110 27.740 0.007 0.000 2.300 263 C HN 0.789 nan 8.230 nan 0.000 0.515 264 L N 3.696 124.927 121.223 0.013 0.000 2.277 264 L HA 0.479 4.821 4.340 0.003 0.000 0.284 264 L C 0.217 177.070 176.870 -0.029 0.000 1.028 264 L CA -0.189 54.634 54.840 -0.027 0.000 0.835 264 L CB 0.290 42.285 42.059 -0.107 0.000 1.215 264 L HN 0.633 nan 8.230 nan 0.000 0.425 265 R N 4.715 125.204 120.500 -0.018 0.000 2.205 265 R HA 0.564 4.906 4.340 0.003 0.000 0.342 265 R C -0.926 175.368 176.300 -0.010 0.000 1.058 265 R CA -0.338 55.760 56.100 -0.004 0.000 0.904 265 R CB 0.827 31.123 30.300 -0.007 0.000 1.089 265 R HN 0.523 nan 8.270 nan 0.000 0.471 266 L N 2.275 123.496 121.223 -0.003 0.000 2.329 266 L HA 0.286 4.628 4.340 0.003 0.000 0.279 266 L C 0.559 177.446 176.870 0.028 0.000 1.014 266 L CA -0.747 54.091 54.840 -0.004 0.000 0.814 266 L CB 1.935 43.979 42.059 -0.024 0.000 1.257 266 L HN 0.483 nan 8.230 nan 0.000 0.424 267 D N 0.216 120.633 120.400 0.029 0.000 2.224 267 D HA -0.074 4.568 4.640 0.003 0.000 0.205 267 D C 0.157 176.486 176.300 0.049 0.000 0.965 267 D CA 1.378 55.400 54.000 0.037 0.000 0.852 267 D CB 0.319 41.137 40.800 0.029 0.000 0.947 267 D HN 0.406 nan 8.370 nan 0.000 0.494 268 D N 0.134 120.572 120.400 0.063 0.000 2.378 268 D HA 0.045 4.687 4.640 0.003 0.000 0.265 268 D C 0.841 177.216 176.300 0.125 0.000 1.229 268 D CA -0.433 53.617 54.000 0.083 0.000 0.914 268 D CB 0.717 41.565 40.800 0.080 0.000 1.140 268 D HN -0.159 nan 8.370 nan 0.000 0.516 269 L N 3.498 124.793 121.223 0.119 0.000 2.093 269 L HA 0.099 4.441 4.340 0.003 0.000 0.208 269 L C 1.941 178.948 176.870 0.227 0.000 1.085 269 L CA 2.251 57.191 54.840 0.167 0.000 0.755 269 L CB -0.409 41.721 42.059 0.119 0.000 0.904 269 L HN 0.337 nan 8.230 nan 0.000 0.435 270 A N -0.638 122.278 122.820 0.161 0.000 1.902 270 A HA -0.222 4.099 4.320 0.003 0.000 0.217 270 A C 2.305 180.003 177.584 0.190 0.000 1.181 270 A CA 1.626 53.766 52.037 0.171 0.000 0.623 270 A CB -0.764 18.298 19.000 0.103 0.000 0.818 270 A HN 0.613 nan 8.150 nan 0.000 0.443 271 E N -0.580 119.714 120.200 0.157 0.000 2.038 271 E HA -0.243 4.109 4.350 0.003 0.000 0.195 271 E C 1.882 178.571 176.600 0.148 0.000 1.000 271 E CA 1.712 58.188 56.400 0.127 0.000 0.803 271 E CB -0.439 29.326 29.700 0.109 0.000 0.750 271 E HN 0.549 nan 8.360 nan 0.000 0.448 272 F N 0.460 120.463 119.950 0.087 0.000 2.126 272 F HA -0.266 4.262 4.527 0.003 0.000 0.299 272 F C 2.411 178.274 175.800 0.105 0.000 1.096 272 F CA 1.982 60.037 58.000 0.092 0.000 1.255 272 F CB -0.581 38.491 39.000 0.121 0.000 0.997 272 F HN 0.136 nan 8.300 nan 0.000 0.479 273 Y N 0.733 121.148 120.300 0.192 0.000 2.181 273 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 273 Y C 2.678 178.568 175.900 -0.017 0.000 1.146 273 Y CA 1.867 60.027 58.100 0.101 0.000 1.164 273 Y CB -0.572 37.968 38.460 0.132 0.000 0.982 273 Y HN -0.052 nan 8.280 nan 0.000 0.515 274 R N 0.092 120.623 120.500 0.051 0.000 2.096 274 R HA -0.271 4.071 4.340 0.003 0.000 0.240 274 R C 2.505 178.703 176.300 -0.169 0.000 1.139 274 R CA 2.159 58.232 56.100 -0.044 0.000 0.952 274 R CB -0.459 29.854 30.300 0.021 0.000 0.854 274 R HN 0.516 nan 8.270 nan 0.000 0.436 275 Q N -0.394 119.286 119.800 -0.201 0.000 2.061 275 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 275 Q C 2.073 177.859 176.000 -0.357 0.000 0.984 275 Q CA 2.125 57.766 55.803 -0.270 0.000 0.846 275 Q CB -0.145 28.406 28.738 -0.311 0.000 0.902 275 Q HN 0.466 nan 8.270 nan 0.000 0.421 276 C N 0.667 119.678 119.300 -0.481 0.000 2.413 276 C HA -0.128 4.334 4.460 0.003 0.000 0.276 276 C C 2.484 177.256 174.990 -0.363 0.000 1.248 276 C CA 1.084 59.830 59.018 -0.453 0.000 1.742 276 C CB -0.731 26.725 27.740 -0.473 0.000 2.017 276 C HN 0.515 nan 8.230 nan 0.000 0.481 277 K N 1.117 121.282 120.400 -0.393 0.000 2.155 277 K HA -0.101 4.221 4.320 0.003 0.000 0.203 277 K C 2.269 178.758 176.600 -0.184 0.000 1.052 277 K CA 1.599 57.719 56.287 -0.278 0.000 0.948 277 K CB -0.241 32.100 32.500 -0.264 0.000 0.728 277 K HN 0.630 nan 8.250 nan 0.000 0.448 278 S N 0.897 116.491 115.700 -0.176 0.000 2.423 278 S HA -0.084 4.388 4.470 0.003 0.000 0.231 278 S C 1.965 176.487 174.600 -0.130 0.000 1.014 278 S CA 1.050 59.173 58.200 -0.128 0.000 0.965 278 S CB -0.459 62.675 63.200 -0.110 0.000 0.785 278 S HN 0.159 nan 8.310 nan 0.000 0.495 279 V N -1.988 117.826 119.914 -0.167 0.000 3.623 279 V HA 0.616 4.738 4.120 0.003 0.000 0.271 279 V C 1.507 177.521 176.094 -0.134 0.000 1.248 279 V CA 0.288 62.495 62.300 -0.155 0.000 1.156 279 V CB -1.065 30.637 31.823 -0.202 0.000 0.870 279 V HN 0.850 nan 8.190 nan 0.000 0.453 280 G N 0.499 109.223 108.800 -0.127 0.000 2.148 280 G HA2 -0.200 3.762 3.960 0.003 0.000 0.203 280 G HA3 -0.200 3.762 3.960 0.003 0.000 0.203 280 G C -0.125 174.726 174.900 -0.081 0.000 0.993 280 G CA -0.018 45.027 45.100 -0.092 0.000 0.661 280 G HN 0.574 nan 8.290 nan 0.000 0.518 281 I N 2.121 122.628 120.570 -0.106 0.000 2.556 281 I HA 0.239 4.410 4.170 0.003 0.000 0.284 281 I C 1.188 177.261 176.117 -0.073 0.000 1.114 281 I CA -0.106 61.158 61.300 -0.061 0.000 1.418 281 I CB 0.824 38.787 38.000 -0.062 0.000 1.394 281 I HN 0.385 nan 8.210 nan 0.000 0.552 282 Q N 5.391 125.164 119.800 -0.045 0.000 2.235 282 Q HA 0.335 4.677 4.340 0.003 0.000 0.250 282 Q C -0.643 175.324 176.000 -0.054 0.000 0.909 282 Q CA -0.767 55.007 55.803 -0.049 0.000 0.910 282 Q CB 1.433 30.148 28.738 -0.038 0.000 1.223 282 Q HN 0.496 nan 8.270 nan 0.000 0.432 283 E N 1.754 121.932 120.200 -0.037 0.000 1.858 283 E HA 0.114 4.466 4.350 0.003 0.000 0.267 283 E C -1.063 175.515 176.600 -0.036 0.000 1.215 283 E CA 0.283 56.673 56.400 -0.017 0.000 0.952 283 E CB 0.465 30.193 29.700 0.047 0.000 1.058 283 E HN 0.603 nan 8.360 nan 0.000 0.407 284 T N 0.586 115.083 114.554 -0.096 0.000 2.762 284 T HA 0.207 4.558 4.350 0.003 0.000 0.301 284 T C 0.595 175.251 174.700 -0.075 0.000 1.299 284 T CA -0.053 62.013 62.100 -0.057 0.000 1.005 284 T CB 1.089 69.936 68.868 -0.035 0.000 1.377 284 T HN 0.256 nan 8.240 nan 0.000 0.504 285 S N 0.275 115.985 115.700 0.017 0.000 2.503 285 S HA 0.303 4.775 4.470 0.003 0.000 0.215 285 S C 0.825 175.474 174.600 0.081 0.000 1.003 285 S CA -0.035 58.224 58.200 0.099 0.000 0.910 285 S CB 0.188 63.452 63.200 0.107 0.000 0.790 285 S HN 0.484 nan 8.310 nan 0.000 0.514 286 S N 0.773 116.492 115.700 0.032 0.000 2.489 286 S HA 0.649 5.121 4.470 0.003 0.000 0.291 286 S C 0.520 175.124 174.600 0.005 0.000 1.151 286 S CA 0.329 58.542 58.200 0.023 0.000 1.082 286 S CB 0.392 63.593 63.200 0.003 0.000 1.019 286 S HN 1.323 nan 8.310 nan 0.000 0.492 287 G N 2.689 111.493 108.800 0.007 0.000 2.877 287 G HA2 -0.150 3.812 3.960 0.003 0.000 0.279 287 G HA3 -0.150 3.812 3.960 0.003 0.000 0.279 287 G C -1.130 173.780 174.900 0.016 0.000 1.431 287 G CA 0.249 45.303 45.100 -0.077 0.000 0.883 287 G HN 1.418 nan 8.290 nan 0.000 0.547 288 Y N -2.371 117.907 120.300 -0.036 0.000 2.553 288 Y HA 0.820 5.371 4.550 0.002 0.000 0.347 288 Y C -1.957 173.894 175.900 -0.082 0.000 1.019 288 Y CA -2.327 55.739 58.100 -0.057 0.000 1.032 288 Y CB 0.761 39.183 38.460 -0.063 0.000 1.284 288 Y HN 0.660 nan 8.280 nan 0.000 0.466 289 P HA 0.501 nan 4.420 nan 0.000 0.276 289 P C -1.217 176.122 177.300 0.066 0.000 1.252 289 P CA -0.518 62.615 63.100 0.055 0.000 0.802 289 P CB 1.684 33.348 31.700 -0.059 0.000 1.035 290 R N 0.047 120.587 120.500 0.067 0.000 2.733 290 R HA 0.759 5.101 4.340 0.003 0.000 0.272 290 R C -0.950 175.332 176.300 -0.028 0.000 1.029 290 R CA -1.020 55.074 56.100 -0.010 0.000 0.888 290 R CB 0.826 31.085 30.300 -0.067 0.000 1.251 290 R HN 0.461 nan 8.270 nan 0.000 0.464 291 I N -1.732 118.777 120.570 -0.102 0.000 2.785 291 I HA 0.581 4.753 4.170 0.003 0.000 0.302 291 I C -1.232 174.786 176.117 -0.164 0.000 1.069 291 I CA -1.420 59.872 61.300 -0.012 0.000 1.045 291 I CB 2.419 40.475 38.000 0.095 0.000 1.236 291 I HN 0.652 nan 8.210 nan 0.000 0.429 292 H N 2.700 121.916 119.070 0.243 0.000 2.589 292 H HA 0.701 5.259 4.556 0.003 0.000 0.335 292 H C 0.004 175.409 175.328 0.128 0.000 1.019 292 H CA -0.453 55.695 56.048 0.166 0.000 1.213 292 H CB 1.776 31.599 29.762 0.102 0.000 1.472 292 H HN 0.916 nan 8.280 nan 0.000 0.508 293 A N 4.166 127.067 122.820 0.135 0.000 2.448 293 A HA 0.256 4.578 4.320 0.003 0.000 0.239 293 A C -2.121 175.319 177.584 -0.240 0.000 1.080 293 A CA -1.147 50.770 52.037 -0.199 0.000 0.779 293 A CB -0.341 18.611 19.000 -0.079 0.000 1.026 293 A HN 0.515 nan 8.150 nan 0.000 0.499 294 P HA 0.194 nan 4.420 nan 0.000 0.267 294 P C -0.582 176.634 177.300 -0.140 0.000 1.209 294 P CA 0.449 63.411 63.100 -0.229 0.000 0.763 294 P CB 0.462 32.018 31.700 -0.241 0.000 0.816 295 E N 2.179 122.314 120.200 -0.109 0.000 2.248 295 E HA 0.305 4.657 4.350 0.003 0.000 0.267 295 E C -0.337 176.169 176.600 -0.157 0.000 0.877 295 E CA -1.070 55.266 56.400 -0.106 0.000 0.759 295 E CB 1.811 31.466 29.700 -0.076 0.000 1.182 295 E HN 0.375 nan 8.360 nan 0.000 0.418 296 L N 3.690 124.813 121.223 -0.166 0.000 2.559 296 L HA -0.051 4.291 4.340 0.003 0.000 0.274 296 L C 0.273 176.961 176.870 -0.304 0.000 1.205 296 L CA 0.407 55.105 54.840 -0.237 0.000 0.907 296 L CB 0.207 42.160 42.059 -0.177 0.000 1.153 296 L HN 0.334 nan 8.230 nan 0.000 0.490 297 Q N 2.561 122.035 119.800 -0.543 0.000 2.204 297 Q HA 0.315 4.657 4.340 0.003 0.000 0.254 297 Q C 0.169 175.842 176.000 -0.546 0.000 0.981 297 Q CA -0.545 54.900 55.803 -0.597 0.000 0.897 297 Q CB 1.546 29.713 28.738 -0.952 0.000 1.273 297 Q HN 0.709 nan 8.270 nan 0.000 0.464 298 G N 1.977 110.612 108.800 -0.276 0.000 2.690 298 G HA2 0.277 4.239 3.960 0.003 0.000 0.294 298 G HA3 0.277 4.239 3.960 0.003 0.000 0.294 298 G C -0.026 174.911 174.900 0.061 0.000 0.793 298 G CA -0.213 44.833 45.100 -0.091 0.000 1.818 298 G HN 0.682 nan 8.290 nan 0.000 0.515 299 W N 0.661 121.961 121.300 -0.001 0.000 0.404 299 W HA 0.066 4.728 4.660 0.003 0.000 0.132 299 W C 0.753 177.272 176.519 0.000 0.000 0.585 299 W CA -0.510 56.835 57.345 0.001 0.000 0.215 299 W CB -1.042 28.419 29.460 0.001 0.000 0.665 299 W HN 1.441 nan 8.180 nan 0.000 0.316 300 G N 1.259 109.982 108.800 -0.128 0.000 2.168 300 G HA2 -0.013 3.949 3.960 0.003 0.000 0.263 300 G HA3 -0.013 3.949 3.960 0.003 0.000 0.263 300 G C 0.413 175.168 174.900 -0.242 0.000 0.977 300 G CA 0.591 45.616 45.100 -0.125 0.000 0.659 300 G HN 1.068 nan 8.290 nan 0.000 0.533 301 G N -1.803 106.563 108.800 -0.724 0.000 2.644 301 G HA2 0.699 4.661 3.960 0.003 0.000 0.307 301 G HA3 0.699 4.661 3.960 0.003 0.000 0.307 301 G C -0.524 173.930 174.900 -0.744 0.000 1.250 301 G CA 0.443 45.142 45.100 -0.669 0.000 0.996 301 G HN 0.704 nan 8.290 nan 0.000 0.489 302 T N 0.013 114.381 114.554 -0.310 0.000 2.859 302 T HA 0.647 4.999 4.350 0.003 0.000 0.281 302 T C -0.480 174.187 174.700 -0.055 0.000 1.005 302 T CA -0.429 61.552 62.100 -0.198 0.000 1.025 302 T CB 0.641 69.445 68.868 -0.106 0.000 0.977 302 T HN 0.458 nan 8.240 nan 0.000 0.458 303 M N 3.709 123.282 119.600 -0.045 0.000 2.322 303 M HA 0.659 5.141 4.480 0.003 0.000 0.286 303 M C -1.380 174.937 176.300 0.029 0.000 1.111 303 M CA -0.654 54.688 55.300 0.069 0.000 0.941 303 M CB 1.699 34.407 32.600 0.180 0.000 1.671 303 M HN 0.759 nan 8.290 nan 0.000 0.470 304 A N 2.979 125.837 122.820 0.064 0.000 2.312 304 A HA 1.053 5.375 4.320 0.003 0.000 0.310 304 A C -1.321 176.374 177.584 0.185 0.000 1.139 304 A CA -0.440 51.646 52.037 0.082 0.000 0.886 304 A CB 1.556 20.570 19.000 0.024 0.000 1.350 304 A HN 1.002 nan 8.150 nan 0.000 0.479 305 A N -0.615 122.378 122.820 0.289 0.000 2.455 305 A HA 0.646 4.968 4.320 0.003 0.000 0.300 305 A C -1.497 176.327 177.584 0.401 0.000 1.040 305 A CA -0.352 51.873 52.037 0.314 0.000 0.697 305 A CB 1.269 20.416 19.000 0.245 0.000 1.265 305 A HN 1.687 nan 8.150 nan 0.000 0.407 306 L N 2.605 124.029 121.223 0.335 0.000 2.341 306 L HA 0.793 5.135 4.340 0.003 0.000 0.278 306 L C -1.205 175.812 176.870 0.246 0.000 1.005 306 L CA -0.385 54.640 54.840 0.309 0.000 0.818 306 L CB 2.010 44.288 42.059 0.366 0.000 1.259 306 L HN 0.442 nan 8.230 nan 0.000 0.418 307 V N 4.808 124.838 119.914 0.194 0.000 2.409 307 V HA 0.416 4.538 4.120 0.003 0.000 0.291 307 V C -0.398 175.703 176.094 0.011 0.000 1.020 307 V CA -0.732 61.637 62.300 0.114 0.000 0.848 307 V CB 1.334 33.239 31.823 0.136 0.000 0.990 307 V HN 0.899 nan 8.190 nan 0.000 0.430 308 D N 6.092 126.437 120.400 -0.092 0.000 2.451 308 D HA 0.312 4.954 4.640 0.003 0.000 0.259 308 D C -2.094 173.952 176.300 -0.423 0.000 1.201 308 D CA -2.208 51.535 54.000 -0.428 0.000 1.028 308 D CB 1.035 41.692 40.800 -0.239 0.000 1.095 308 D HN 0.199 nan 8.370 nan 0.000 0.539 309 P HA -0.005 nan 4.420 nan 0.000 0.228 309 P C 0.047 177.319 177.300 -0.047 0.000 1.151 309 P CA 0.945 63.927 63.100 -0.198 0.000 0.770 309 P CB 0.179 31.712 31.700 -0.280 0.000 0.786 310 D N -1.948 118.346 120.400 -0.176 0.000 2.402 310 D HA 0.167 4.809 4.640 0.003 0.000 0.216 310 D C 1.344 177.426 176.300 -0.363 0.000 1.128 310 D CA 0.327 54.213 54.000 -0.189 0.000 0.833 310 D CB 0.138 40.865 40.800 -0.122 0.000 0.971 310 D HN 0.067 nan 8.370 nan 0.000 0.503 311 G N 1.331 109.791 108.800 -0.567 0.000 2.136 311 G HA2 -0.257 3.705 3.960 0.003 0.000 0.242 311 G HA3 -0.257 3.705 3.960 0.003 0.000 0.242 311 G C 0.537 175.304 174.900 -0.222 0.000 0.989 311 G CA 0.214 44.932 45.100 -0.636 0.000 0.682 311 G HN 0.263 nan 8.290 nan 0.000 0.522 312 T N 0.691 115.183 114.554 -0.103 0.000 2.869 312 T HA 0.482 4.834 4.350 0.003 0.000 0.295 312 T C 0.250 174.985 174.700 0.057 0.000 0.987 312 T CA -0.041 62.080 62.100 0.034 0.000 1.109 312 T CB 1.617 70.526 68.868 0.068 0.000 0.932 312 T HN 0.631 nan 8.240 nan 0.000 0.518 313 L N 5.260 126.532 121.223 0.081 0.000 2.265 313 L HA 0.512 4.854 4.340 0.003 0.000 0.288 313 L C -1.271 175.672 176.870 0.121 0.000 1.058 313 L CA -0.294 54.602 54.840 0.094 0.000 0.809 313 L CB 0.282 42.377 42.059 0.058 0.000 1.179 313 L HN 0.464 nan 8.230 nan 0.000 0.429 314 L N 6.014 127.331 121.223 0.157 0.000 2.276 314 L HA 0.510 4.852 4.340 0.003 0.000 0.286 314 L C 0.123 177.087 176.870 0.157 0.000 1.024 314 L CA -0.212 54.726 54.840 0.162 0.000 0.826 314 L CB 1.051 43.242 42.059 0.220 0.000 1.211 314 L HN 0.514 nan 8.230 nan 0.000 0.422 315 R N 4.444 125.015 120.500 0.117 0.000 2.316 315 R HA 0.427 4.769 4.340 0.003 0.000 0.314 315 R C -0.898 175.468 176.300 0.110 0.000 1.069 315 R CA -0.332 55.839 56.100 0.117 0.000 0.959 315 R CB 0.442 30.799 30.300 0.095 0.000 0.987 315 R HN 0.501 nan 8.270 nan 0.000 0.446 316 L N 5.755 127.059 121.223 0.136 0.000 2.257 316 L HA 0.454 4.796 4.340 0.003 0.000 0.290 316 L C -0.177 176.766 176.870 0.121 0.000 1.044 316 L CA -0.382 54.524 54.840 0.109 0.000 0.810 316 L CB 0.575 42.746 42.059 0.188 0.000 1.193 316 L HN 0.498 nan 8.230 nan 0.000 0.425 317 I N 2.755 123.387 120.570 0.104 0.000 2.465 317 I HA 0.222 4.394 4.170 0.003 0.000 0.291 317 I C -0.123 176.077 176.117 0.140 0.000 1.014 317 I CA -0.697 60.705 61.300 0.171 0.000 1.093 317 I CB 2.261 40.370 38.000 0.182 0.000 1.267 317 I HN 0.504 nan 8.210 nan 0.000 0.431 318 Q N 5.549 125.448 119.800 0.164 0.000 2.296 318 Q HA 0.210 4.552 4.340 0.003 0.000 0.262 318 Q C -0.610 175.471 176.000 0.136 0.000 0.981 318 Q CA -0.025 55.849 55.803 0.120 0.000 0.905 318 Q CB 0.520 29.310 28.738 0.088 0.000 1.186 318 Q HN 0.402 nan 8.270 nan 0.000 0.399 319 N N 3.102 121.855 118.700 0.089 0.000 2.458 319 N HA -0.009 4.733 4.740 0.003 0.000 0.258 319 N C -0.925 174.635 175.510 0.083 0.000 1.219 319 N CA 0.010 53.105 53.050 0.075 0.000 0.902 319 N CB 0.531 39.044 38.487 0.045 0.000 1.076 319 N HN 0.533 nan 8.380 nan 0.000 0.455 320 E N 1.718 121.970 120.200 0.087 0.000 2.341 320 E HA 0.022 4.374 4.350 0.003 0.000 0.256 320 E C 0.138 176.770 176.600 0.053 0.000 1.125 320 E CA -0.161 56.287 56.400 0.080 0.000 0.939 320 E CB 0.051 29.800 29.700 0.082 0.000 0.991 320 E HN 0.231 nan 8.360 nan 0.000 0.458 321 L N 0.000 121.251 121.223 0.047 0.000 2.949 321 L HA 0.000 4.342 4.340 0.003 0.000 0.249 321 L CA 0.000 54.861 54.840 0.035 0.000 0.813 321 L CB 0.000 42.079 42.059 0.033 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502