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 1dk7_1_B 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 0.000 176.596 176.600 -0.007 0.000 1.382 191 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 191 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 192 G N 0.177 108.977 108.800 -0.001 0.000 2.612 192 G HA2 0.319 4.279 3.960 0.000 0.000 0.686 192 G HA3 0.319 4.279 3.960 0.000 0.000 0.686 192 G C -0.125 174.783 174.900 0.014 0.000 1.274 192 G CA -0.237 44.865 45.100 0.003 0.000 0.849 192 G HN 0.972 nan 8.290 nan 0.000 0.595 193 M N 1.206 120.825 119.600 0.030 0.000 2.188 193 M HA 0.386 4.866 4.480 0.000 0.000 0.354 193 M C 0.212 176.554 176.300 0.069 0.000 1.342 193 M CA 0.565 55.904 55.300 0.064 0.000 1.117 193 M CB 0.008 32.662 32.600 0.089 0.000 1.670 193 M HN 0.614 nan 8.290 nan 0.000 0.466 194 Q N 5.406 125.255 119.800 0.082 0.000 2.331 194 Q HA 0.637 4.977 4.340 0.000 0.000 0.272 194 Q C -1.514 174.566 176.000 0.134 0.000 1.062 194 Q CA -0.608 55.207 55.803 0.020 0.000 0.806 194 Q CB 2.539 31.260 28.738 -0.028 0.000 1.312 194 Q HN 0.638 nan 8.270 nan 0.000 0.431 195 F N -1.670 118.275 119.950 -0.009 0.000 2.599 195 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 195 F C -0.449 175.343 175.800 -0.013 0.000 1.076 195 F CA -1.260 56.735 58.000 -0.009 0.000 0.937 195 F CB 1.179 40.175 39.000 -0.006 0.000 1.282 195 F HN 0.281 nan 8.300 nan 0.000 0.460 196 D N 2.636 123.136 120.400 0.167 0.000 3.085 196 D HA 0.139 4.779 4.640 0.000 0.000 0.243 196 D C -0.230 176.118 176.300 0.081 0.000 1.232 196 D CA 0.176 54.209 54.000 0.056 0.000 0.913 196 D CB -0.124 40.705 40.800 0.047 0.000 1.108 196 D HN 0.261 nan 8.370 nan 0.000 0.468 197 R N 0.250 120.808 120.500 0.096 0.000 2.513 197 R HA 0.569 4.909 4.340 0.000 0.000 0.301 197 R C 0.488 176.759 176.300 -0.049 0.000 0.968 197 R CA -0.723 55.443 56.100 0.110 0.000 0.872 197 R CB 2.048 32.548 30.300 0.334 0.000 1.177 197 R HN 0.112 nan 8.270 nan 0.000 0.444 198 G N 1.184 109.917 108.800 -0.111 0.000 2.557 198 G HA2 0.394 4.354 3.960 0.000 0.000 0.302 198 G HA3 0.394 4.354 3.960 0.000 0.000 0.302 198 G C -0.656 174.159 174.900 -0.141 0.000 1.311 198 G CA -0.570 44.377 45.100 -0.256 0.000 1.030 198 G HN 0.465 nan 8.290 nan 0.000 0.509 199 Y N -1.170 119.169 120.300 0.065 0.000 2.683 199 Y HA 0.229 4.779 4.550 0.000 0.000 0.340 199 Y C 1.216 177.217 175.900 0.168 0.000 1.245 199 Y CA -0.831 57.362 58.100 0.155 0.000 1.485 199 Y CB 0.285 38.870 38.460 0.208 0.000 1.328 199 Y HN 0.182 nan 8.280 nan 0.000 0.603 200 L N 1.573 123.094 121.223 0.497 0.000 2.492 200 L HA 0.076 4.416 4.340 0.000 0.000 0.223 200 L C 0.735 177.758 176.870 0.255 0.000 1.132 200 L CA 0.933 55.980 54.840 0.344 0.000 0.850 200 L CB -0.064 42.193 42.059 0.330 0.000 0.966 200 L HN 0.780 nan 8.230 nan 0.000 0.454 201 S N -1.594 114.245 115.700 0.232 0.000 2.566 201 S HA 0.367 4.837 4.470 0.000 0.000 0.273 201 S C -2.265 172.064 174.600 -0.451 0.000 1.157 201 S CA -1.057 57.021 58.200 -0.203 0.000 0.938 201 S CB 1.716 64.549 63.200 -0.612 0.000 1.087 201 S HN -0.242 nan 8.310 nan 0.000 0.474 202 P HA -0.000 nan 4.420 nan 0.000 0.225 202 P C 0.331 177.176 177.300 -0.759 0.000 1.148 202 P CA 0.773 63.279 63.100 -0.990 0.000 0.779 202 P CB -0.109 31.161 31.700 -0.717 0.000 0.780 203 Y N -2.601 117.445 120.300 -0.422 0.000 2.578 203 Y HA 0.063 4.613 4.550 0.000 0.000 0.297 203 Y C 1.530 177.272 175.900 -0.264 0.000 1.176 203 Y CA 0.071 57.973 58.100 -0.330 0.000 1.315 203 Y CB -1.182 37.093 38.460 -0.309 0.000 1.031 203 Y HN -0.055 nan 8.280 nan 0.000 0.524 204 F N -0.607 119.294 119.950 -0.083 0.000 2.664 204 F HA 0.139 4.666 4.527 -0.000 0.000 0.296 204 F C 1.096 176.851 175.800 -0.076 0.000 1.125 204 F CA -0.834 57.138 58.000 -0.045 0.000 1.444 204 F CB -0.481 38.505 39.000 -0.023 0.000 1.114 204 F HN -0.180 nan 8.300 nan 0.000 0.576 205 I N 2.733 123.292 120.570 -0.018 0.000 2.821 205 I HA -0.203 3.967 4.170 0.000 0.000 0.294 205 I C 0.723 176.855 176.117 0.026 0.000 1.210 205 I CA 0.558 61.833 61.300 -0.040 0.000 1.430 205 I CB 0.246 38.161 38.000 -0.143 0.000 1.356 205 I HN 0.230 nan 8.210 nan 0.000 0.563 206 N N 4.998 123.720 118.700 0.038 0.000 2.143 206 N HA 0.063 4.803 4.740 0.000 0.000 0.222 206 N C -0.338 175.188 175.510 0.027 0.000 1.264 206 N CA -0.184 52.888 53.050 0.037 0.000 0.897 206 N CB 0.596 39.108 38.487 0.042 0.000 1.092 206 N HN 0.300 nan 8.380 nan 0.000 0.516 207 K N 1.474 121.889 120.400 0.025 0.000 2.920 207 K HA 0.294 4.614 4.320 0.000 0.000 0.175 207 K C -2.088 174.525 176.600 0.022 0.000 1.099 207 K CA -1.386 54.914 56.287 0.022 0.000 0.939 207 K CB 2.372 34.886 32.500 0.024 0.000 1.148 207 K HN -0.007 nan 8.250 nan 0.000 0.613 208 P HA -0.201 nan 4.420 nan 0.000 0.217 208 P C 0.678 177.989 177.300 0.018 0.000 1.148 208 P CA 1.315 64.423 63.100 0.015 0.000 0.828 208 P CB 0.514 32.222 31.700 0.013 0.000 0.783 209 E N 0.030 120.240 120.200 0.017 0.000 2.160 209 E HA -0.109 4.241 4.350 0.000 0.000 0.195 209 E C 1.583 178.194 176.600 0.018 0.000 0.991 209 E CA 1.846 58.255 56.400 0.015 0.000 0.810 209 E CB -1.106 28.601 29.700 0.012 0.000 0.742 209 E HN 0.469 nan 8.360 nan 0.000 0.466 210 T N -3.173 111.395 114.554 0.023 0.000 3.182 210 T HA 0.427 4.777 4.350 0.000 0.000 0.277 210 T C 1.138 175.866 174.700 0.046 0.000 1.013 210 T CA 0.145 62.262 62.100 0.027 0.000 0.900 210 T CB 0.352 69.233 68.868 0.021 0.000 1.098 210 T HN 0.175 nan 8.240 nan 0.000 0.543 211 G N 1.199 110.030 108.800 0.051 0.000 2.421 211 G HA2 0.061 4.021 3.960 0.000 0.000 0.300 211 G HA3 0.061 4.021 3.960 0.000 0.000 0.300 211 G C 0.221 175.208 174.900 0.144 0.000 0.974 211 G CA 0.125 45.276 45.100 0.084 0.000 1.062 211 G HN 1.247 nan 8.290 nan 0.000 0.514 212 A N -1.263 121.615 122.820 0.097 0.000 2.430 212 A HA 0.906 5.226 4.320 0.000 0.000 0.300 212 A C -0.280 177.359 177.584 0.091 0.000 1.124 212 A CA -0.438 51.670 52.037 0.118 0.000 0.766 212 A CB 2.142 21.183 19.000 0.069 0.000 1.328 212 A HN 1.114 nan 8.150 nan 0.000 0.424 213 V N 1.158 121.140 119.914 0.112 0.000 2.417 213 V HA 0.453 4.573 4.120 0.000 0.000 0.291 213 V C -0.285 175.836 176.094 0.046 0.000 1.024 213 V CA -0.325 62.025 62.300 0.083 0.000 0.861 213 V CB 1.207 33.099 31.823 0.114 0.000 0.985 213 V HN 0.901 nan 8.190 nan 0.000 0.436 214 E N 4.874 125.091 120.200 0.029 0.000 2.218 214 E HA 0.529 4.879 4.350 0.000 0.000 0.263 214 E C -1.628 174.974 176.600 0.003 0.000 0.879 214 E CA -0.732 55.674 56.400 0.010 0.000 0.762 214 E CB 2.024 31.729 29.700 0.009 0.000 1.166 214 E HN 0.340 nan 8.360 nan 0.000 0.415 215 L N 2.925 124.143 121.223 -0.009 0.000 2.333 215 L HA 0.404 4.744 4.340 0.000 0.000 0.280 215 L C 0.060 176.914 176.870 -0.027 0.000 1.004 215 L CA -0.732 54.099 54.840 -0.016 0.000 0.820 215 L CB 1.351 43.397 42.059 -0.022 0.000 1.247 215 L HN 0.476 nan 8.230 nan 0.000 0.416 216 E N 1.525 121.708 120.200 -0.029 0.000 2.227 216 E HA 0.255 4.605 4.350 0.000 0.000 0.282 216 E C 0.195 176.754 176.600 -0.067 0.000 1.015 216 E CA -0.316 56.060 56.400 -0.040 0.000 0.823 216 E CB 1.255 30.937 29.700 -0.031 0.000 1.081 216 E HN 0.536 nan 8.360 nan 0.000 0.396 217 S N 1.489 117.137 115.700 -0.088 0.000 3.491 217 S HA -0.138 4.332 4.470 0.000 0.000 0.371 217 S C -2.034 172.436 174.600 -0.216 0.000 0.980 217 S CA 0.526 58.638 58.200 -0.146 0.000 1.204 217 S CB -1.407 61.710 63.200 -0.139 0.000 0.915 217 S HN 0.440 nan 8.310 nan 0.000 0.482 218 P HA 0.479 nan 4.420 nan 0.000 0.276 218 P C -0.043 177.126 177.300 -0.217 0.000 1.252 218 P CA -0.557 62.459 63.100 -0.140 0.000 0.802 218 P CB 0.533 32.203 31.700 -0.049 0.000 1.035 219 F N 0.212 120.158 119.950 -0.006 0.000 2.378 219 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 219 F C 0.839 176.637 175.800 -0.004 0.000 1.097 219 F CA -0.295 57.703 58.000 -0.004 0.000 1.079 219 F CB 0.777 39.774 39.000 -0.005 0.000 1.240 219 F HN 0.054 nan 8.300 nan 0.000 0.519 220 I N 3.795 124.495 120.570 0.217 0.000 2.468 220 I HA 0.223 4.393 4.170 0.000 0.000 0.285 220 I C -1.349 174.826 176.117 0.097 0.000 1.039 220 I CA -0.891 60.481 61.300 0.120 0.000 1.074 220 I CB 1.790 39.841 38.000 0.086 0.000 1.228 220 I HN 0.243 nan 8.210 nan 0.000 0.436 221 L N 8.277 129.540 121.223 0.067 0.000 2.281 221 L HA 0.503 4.843 4.340 0.000 0.000 0.285 221 L C -1.063 175.823 176.870 0.027 0.000 1.074 221 L CA 0.173 55.035 54.840 0.037 0.000 0.817 221 L CB 0.675 42.747 42.059 0.022 0.000 1.168 221 L HN 0.455 nan 8.230 nan 0.000 0.434 222 L N 6.432 127.665 121.223 0.016 0.000 2.294 222 L HA 0.768 5.108 4.340 0.000 0.000 0.283 222 L C -0.173 176.693 176.870 -0.007 0.000 1.015 222 L CA -0.497 54.342 54.840 -0.001 0.000 0.831 222 L CB 1.373 43.427 42.059 -0.008 0.000 1.217 222 L HN 0.816 nan 8.230 nan 0.000 0.420 223 A N 1.734 124.549 122.820 -0.009 0.000 2.332 223 A HA 0.377 4.697 4.320 0.000 0.000 0.300 223 A C -0.638 176.938 177.584 -0.013 0.000 1.153 223 A CA -0.526 51.506 52.037 -0.008 0.000 0.764 223 A CB 0.965 19.966 19.000 0.002 0.000 1.174 223 A HN 0.680 nan 8.150 nan 0.000 0.467 224 D N 2.836 123.226 120.400 -0.017 0.000 2.713 224 D HA 0.328 4.968 4.640 0.000 0.000 0.229 224 D C 0.106 176.401 176.300 -0.008 0.000 1.136 224 D CA 0.397 54.385 54.000 -0.020 0.000 1.010 224 D CB -0.524 40.261 40.800 -0.026 0.000 1.084 224 D HN 0.636 nan 8.370 nan 0.000 0.495 225 K N -0.528 119.872 120.400 -0.001 0.000 2.772 225 K HA 0.245 4.565 4.320 0.000 0.000 0.292 225 K C -1.263 175.346 176.600 0.015 0.000 1.049 225 K CA -1.130 55.162 56.287 0.007 0.000 0.846 225 K CB 0.636 33.139 32.500 0.006 0.000 1.514 225 K HN -0.157 nan 8.250 nan 0.000 0.373 226 K N 1.213 121.625 120.400 0.019 0.000 2.174 226 K HA 0.430 4.750 4.320 0.000 0.000 0.275 226 K C -0.499 176.117 176.600 0.026 0.000 1.015 226 K CA -0.500 55.803 56.287 0.026 0.000 0.933 226 K CB 0.871 33.388 32.500 0.027 0.000 1.025 226 K HN 0.365 nan 8.250 nan 0.000 0.463 227 I N 2.321 122.911 120.570 0.034 0.000 2.382 227 I HA 0.027 4.197 4.170 0.000 0.000 0.286 227 I C 0.724 176.865 176.117 0.040 0.000 1.002 227 I CA -0.014 61.307 61.300 0.034 0.000 1.135 227 I CB 1.623 39.646 38.000 0.038 0.000 1.288 227 I HN 0.782 nan 8.210 nan 0.000 0.448 228 S N 3.049 118.770 115.700 0.034 0.000 2.727 228 S HA 0.112 4.582 4.470 0.000 0.000 0.249 228 S C 0.415 175.034 174.600 0.031 0.000 1.079 228 S CA -0.347 57.874 58.200 0.035 0.000 0.912 228 S CB 0.003 63.221 63.200 0.030 0.000 0.861 228 S HN 0.599 nan 8.310 nan 0.000 0.484 229 N N 0.739 119.454 118.700 0.026 0.000 2.498 229 N HA 0.426 5.166 4.740 0.000 0.000 0.287 229 N C 0.433 175.957 175.510 0.023 0.000 1.097 229 N CA -0.535 52.528 53.050 0.022 0.000 0.973 229 N CB 0.989 39.486 38.487 0.016 0.000 1.153 229 N HN 0.112 nan 8.380 nan 0.000 0.472 230 I N 3.050 123.633 120.570 0.023 0.000 2.617 230 I HA 0.058 4.228 4.170 0.000 0.000 0.256 230 I C 1.921 178.048 176.117 0.016 0.000 1.167 230 I CA 0.864 62.178 61.300 0.023 0.000 1.469 230 I CB -0.139 37.876 38.000 0.024 0.000 1.098 230 I HN 0.607 nan 8.210 nan 0.000 0.436 231 R N 0.206 120.713 120.500 0.012 0.000 2.096 231 R HA -0.267 4.073 4.340 0.000 0.000 0.240 231 R C 2.216 178.520 176.300 0.006 0.000 1.139 231 R CA 2.040 58.144 56.100 0.008 0.000 0.952 231 R CB -0.698 29.606 30.300 0.007 0.000 0.854 231 R HN 0.470 nan 8.270 nan 0.000 0.436 232 E N 0.098 120.303 120.200 0.007 0.000 2.160 232 E HA -0.183 4.167 4.350 0.000 0.000 0.195 232 E C 1.754 178.356 176.600 0.003 0.000 0.991 232 E CA 0.977 57.380 56.400 0.005 0.000 0.810 232 E CB 0.185 29.889 29.700 0.007 0.000 0.742 232 E HN 0.191 nan 8.360 nan 0.000 0.466 233 M N 0.144 119.748 119.600 0.008 0.000 2.447 233 M HA -0.050 4.430 4.480 0.000 0.000 0.264 233 M C 2.002 178.302 176.300 0.000 0.000 1.095 233 M CA 0.391 55.695 55.300 0.007 0.000 1.125 233 M CB -0.383 32.227 32.600 0.017 0.000 1.389 233 M HN 0.239 nan 8.290 nan 0.000 0.459 234 L N 0.642 121.865 121.223 0.001 0.000 2.021 234 L HA -0.209 4.131 4.340 0.000 0.000 0.215 234 L C -0.381 176.481 176.870 -0.013 0.000 1.074 234 L CA 2.593 57.431 54.840 -0.003 0.000 0.760 234 L CB -2.709 39.349 42.059 -0.001 0.000 0.889 234 L HN 0.120 nan 8.230 nan 0.000 0.433 235 P HA -0.128 nan 4.420 nan 0.000 0.216 235 P C 2.175 179.449 177.300 -0.043 0.000 1.153 235 P CA 1.092 64.175 63.100 -0.028 0.000 0.858 235 P CB 0.106 31.791 31.700 -0.026 0.000 0.789 236 V N -0.675 119.215 119.914 -0.041 0.000 2.307 236 V HA -0.214 3.906 4.120 0.000 0.000 0.245 236 V C 2.441 178.502 176.094 -0.056 0.000 1.045 236 V CA 1.608 63.873 62.300 -0.059 0.000 1.024 236 V CB -1.236 30.562 31.823 -0.041 0.000 0.651 236 V HN 0.059 nan 8.190 nan 0.000 0.449 237 L N -0.393 120.813 121.223 -0.027 0.000 2.042 237 L HA -0.176 4.164 4.340 0.000 0.000 0.210 237 L C 2.751 179.608 176.870 -0.021 0.000 1.076 237 L CA 1.474 56.306 54.840 -0.014 0.000 0.749 237 L CB -0.708 41.353 42.059 0.003 0.000 0.893 237 L HN 0.355 nan 8.230 nan 0.000 0.432 238 E N 0.252 120.437 120.200 -0.026 0.000 2.077 238 E HA -0.203 4.147 4.350 0.000 0.000 0.193 238 E C 2.308 178.882 176.600 -0.044 0.000 0.989 238 E CA 1.406 57.790 56.400 -0.026 0.000 0.800 238 E CB -0.196 29.490 29.700 -0.024 0.000 0.746 238 E HN 0.492 nan 8.360 nan 0.000 0.452 239 A N 1.464 124.239 122.820 -0.076 0.000 1.877 239 A HA -0.156 4.164 4.320 0.000 0.000 0.216 239 A C 2.584 180.079 177.584 -0.148 0.000 1.186 239 A CA 2.111 54.074 52.037 -0.124 0.000 0.620 239 A CB -0.875 18.018 19.000 -0.178 0.000 0.822 239 A HN 0.218 nan 8.150 nan 0.000 0.443 240 V N -2.464 117.368 119.914 -0.136 0.000 2.453 240 V HA 0.007 4.127 4.120 0.000 0.000 0.247 240 V C 2.511 178.624 176.094 0.032 0.000 1.048 240 V CA 1.760 64.024 62.300 -0.061 0.000 1.049 240 V CB -1.418 30.416 31.823 0.019 0.000 0.672 240 V HN 0.509 nan 8.190 nan 0.000 0.457 241 A N 0.522 123.349 122.820 0.013 0.000 1.902 241 A HA -0.196 4.124 4.320 0.000 0.000 0.217 241 A C 2.430 180.029 177.584 0.025 0.000 1.181 241 A CA 2.209 54.261 52.037 0.026 0.000 0.623 241 A CB -0.654 18.355 19.000 0.015 0.000 0.818 241 A HN 0.617 nan 8.150 nan 0.000 0.443 242 K N -0.330 120.074 120.400 0.007 0.000 2.097 242 K HA -0.023 4.297 4.320 0.000 0.000 0.205 242 K C 1.953 178.571 176.600 0.031 0.000 1.050 242 K CA 1.095 57.388 56.287 0.009 0.000 0.938 242 K CB -0.255 32.240 32.500 -0.010 0.000 0.718 242 K HN 0.369 nan 8.250 nan 0.000 0.442 243 A N 0.338 123.186 122.820 0.048 0.000 2.119 243 A HA 0.113 4.433 4.320 0.000 0.000 0.216 243 A C 1.366 179.033 177.584 0.139 0.000 1.152 243 A CA 1.061 53.172 52.037 0.122 0.000 0.708 243 A CB -0.491 18.648 19.000 0.232 0.000 0.805 243 A HN 0.545 nan 8.150 nan 0.000 0.460 244 G N -0.912 107.952 108.800 0.106 0.000 2.176 244 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 244 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 244 G C -0.009 174.948 174.900 0.095 0.000 1.024 244 G CA 0.660 45.810 45.100 0.083 0.000 0.755 244 G HN 0.441 nan 8.290 nan 0.000 0.507 245 K N -0.164 120.330 120.400 0.157 0.000 2.267 245 K HA 0.581 4.901 4.320 0.000 0.000 0.246 245 K C -2.457 174.222 176.600 0.132 0.000 0.954 245 K CA -2.091 54.270 56.287 0.122 0.000 0.824 245 K CB 1.880 34.433 32.500 0.088 0.000 1.167 245 K HN -0.012 nan 8.250 nan 0.000 0.431 246 P HA 0.203 nan 4.420 nan 0.000 0.272 246 P C -0.880 176.472 177.300 0.086 0.000 1.240 246 P CA -0.574 62.556 63.100 0.051 0.000 0.791 246 P CB 0.453 32.159 31.700 0.010 0.000 0.978 247 L N 1.541 122.797 121.223 0.054 0.000 2.410 247 L HA 0.605 4.945 4.340 0.000 0.000 0.270 247 L C -1.679 175.186 176.870 -0.008 0.000 0.983 247 L CA -0.858 54.022 54.840 0.066 0.000 0.822 247 L CB 1.718 43.817 42.059 0.067 0.000 1.285 247 L HN 0.127 nan 8.230 nan 0.000 0.409 248 L N 5.994 127.223 121.223 0.010 0.000 2.307 248 L HA 0.667 5.007 4.340 0.000 0.000 0.284 248 L C -1.206 175.666 176.870 0.003 0.000 1.023 248 L CA -0.041 54.785 54.840 -0.023 0.000 0.810 248 L CB 1.271 43.335 42.059 0.008 0.000 1.231 248 L HN 0.587 nan 8.230 nan 0.000 0.423 249 I N 6.491 127.046 120.570 -0.024 0.000 2.362 249 I HA 0.382 4.552 4.170 0.000 0.000 0.289 249 I C -0.608 175.534 176.117 0.041 0.000 0.994 249 I CA -0.356 60.949 61.300 0.009 0.000 1.158 249 I CB 1.477 39.476 38.000 -0.001 0.000 1.315 249 I HN 0.525 nan 8.210 nan 0.000 0.451 250 I N 6.451 127.052 120.570 0.052 0.000 2.405 250 I HA 0.599 4.769 4.170 0.000 0.000 0.280 250 I C 0.033 176.160 176.117 0.017 0.000 1.027 250 I CA -0.131 61.205 61.300 0.060 0.000 1.161 250 I CB 1.241 39.272 38.000 0.051 0.000 1.300 250 I HN 0.620 nan 8.210 nan 0.000 0.463 251 A N 4.307 127.143 122.820 0.027 0.000 2.485 251 A HA 0.439 4.759 4.320 0.000 0.000 0.292 251 A C 0.820 178.415 177.584 0.018 0.000 1.147 251 A CA -0.554 51.493 52.037 0.016 0.000 0.750 251 A CB 1.522 20.538 19.000 0.027 0.000 1.331 251 A HN 0.724 nan 8.150 nan 0.000 0.419 252 E N -0.466 119.741 120.200 0.012 0.000 2.147 252 E HA -0.201 4.149 4.350 0.000 0.000 0.199 252 E C -0.250 176.372 176.600 0.037 0.000 1.005 252 E CA 1.902 58.313 56.400 0.019 0.000 0.810 252 E CB 0.138 29.849 29.700 0.019 0.000 0.736 252 E HN 0.602 nan 8.360 nan 0.000 0.460 253 D N -2.324 118.102 120.400 0.043 0.000 2.783 253 D HA 0.160 4.800 4.640 0.000 0.000 0.253 253 D C -1.939 174.398 176.300 0.062 0.000 1.206 253 D CA -0.467 53.568 54.000 0.057 0.000 0.740 253 D CB 1.849 42.680 40.800 0.052 0.000 1.313 253 D HN -0.141 nan 8.370 nan 0.000 0.427 254 V N 2.637 122.600 119.914 0.081 0.000 2.447 254 V HA 0.531 4.651 4.120 0.000 0.000 0.292 254 V C 0.015 176.165 176.094 0.094 0.000 1.021 254 V CA -0.555 61.799 62.300 0.089 0.000 0.850 254 V CB 1.459 33.352 31.823 0.117 0.000 1.005 254 V HN 0.584 nan 8.190 nan 0.000 0.426 255 E N 3.351 123.595 120.200 0.074 0.000 2.433 255 E HA 0.807 5.157 4.350 0.000 0.000 0.264 255 E C 0.566 177.199 176.600 0.055 0.000 0.960 255 E CA -0.330 56.109 56.400 0.064 0.000 0.866 255 E CB 1.647 31.378 29.700 0.051 0.000 1.615 255 E HN 0.968 nan 8.360 nan 0.000 0.442 256 G N 1.060 109.886 108.800 0.044 0.000 2.627 256 G HA2 -0.491 3.470 3.960 0.000 0.000 0.312 256 G HA3 -0.491 3.470 3.960 0.000 0.000 0.312 256 G C 0.826 175.749 174.900 0.038 0.000 1.299 256 G CA 1.009 46.131 45.100 0.036 0.000 0.989 256 G HN 0.868 nan 8.290 nan 0.000 0.547 257 E N 0.385 120.604 120.200 0.033 0.000 2.070 257 E HA -0.110 4.240 4.350 0.000 0.000 0.197 257 E C 2.952 179.578 176.600 0.044 0.000 1.004 257 E CA 2.177 58.596 56.400 0.032 0.000 0.805 257 E CB -0.513 29.203 29.700 0.026 0.000 0.744 257 E HN 0.955 nan 8.360 nan 0.000 0.451 258 A N 1.135 123.984 122.820 0.049 0.000 1.892 258 A HA -0.220 4.100 4.320 0.000 0.000 0.218 258 A C 2.182 179.821 177.584 0.092 0.000 1.188 258 A CA 1.691 53.766 52.037 0.063 0.000 0.631 258 A CB -0.846 18.190 19.000 0.059 0.000 0.822 258 A HN 0.410 nan 8.150 nan 0.000 0.447 259 L N -0.347 120.935 121.223 0.098 0.000 2.017 259 L HA -0.050 4.290 4.340 0.000 0.000 0.208 259 L C 2.725 179.655 176.870 0.100 0.000 1.073 259 L CA 2.350 57.269 54.840 0.133 0.000 0.745 259 L CB -0.896 41.230 42.059 0.111 0.000 0.894 259 L HN 0.354 nan 8.230 nan 0.000 0.432 260 A N -1.709 121.147 122.820 0.059 0.000 1.940 260 A HA -0.217 4.103 4.320 0.000 0.000 0.219 260 A C 2.259 179.866 177.584 0.039 0.000 1.176 260 A CA 2.351 54.407 52.037 0.032 0.000 0.631 260 A CB -1.203 17.810 19.000 0.022 0.000 0.814 260 A HN 0.540 nan 8.150 nan 0.000 0.446 261 T N 0.192 114.780 114.554 0.056 0.000 2.737 261 T HA -0.078 4.272 4.350 0.000 0.000 0.265 261 T C 1.719 176.473 174.700 0.090 0.000 1.038 261 T CA 1.424 63.558 62.100 0.058 0.000 1.144 261 T CB -0.285 68.614 68.868 0.053 0.000 0.866 261 T HN 0.213 nan 8.240 nan 0.000 0.434 262 L N 1.009 122.319 121.223 0.144 0.000 2.083 262 L HA -0.031 4.309 4.340 0.000 0.000 0.209 262 L C 2.600 179.657 176.870 0.311 0.000 1.083 262 L CA 1.166 56.149 54.840 0.238 0.000 0.752 262 L CB -1.350 40.902 42.059 0.322 0.000 0.899 262 L HN 0.147 nan 8.230 nan 0.000 0.433 263 V N -1.279 118.738 119.914 0.172 0.000 2.270 263 V HA -0.237 3.883 4.120 0.000 0.000 0.245 263 V C 2.490 178.585 176.094 0.002 0.000 1.043 263 V CA 1.367 63.649 62.300 -0.029 0.000 1.014 263 V CB -0.389 31.320 31.823 -0.190 0.000 0.645 263 V HN 0.212 nan 8.190 nan 0.000 0.447 264 V N 0.731 120.644 119.914 -0.001 0.000 2.343 264 V HA -0.305 3.815 4.120 0.000 0.000 0.247 264 V C 2.076 178.176 176.094 0.011 0.000 1.051 264 V CA 2.515 64.804 62.300 -0.019 0.000 1.036 264 V CB -1.101 30.712 31.823 -0.017 0.000 0.654 264 V HN 0.638 nan 8.190 nan 0.000 0.451 265 N N -0.439 118.288 118.700 0.045 0.000 2.223 265 N HA -0.158 4.582 4.740 0.000 0.000 0.185 265 N C 1.792 177.341 175.510 0.065 0.000 1.016 265 N CA 1.609 54.690 53.050 0.051 0.000 0.863 265 N CB -0.163 38.361 38.487 0.062 0.000 0.983 265 N HN 0.455 nan 8.380 nan 0.000 0.429 266 T N 1.114 115.732 114.554 0.107 0.000 2.812 266 T HA -0.018 4.332 4.350 0.000 0.000 0.264 266 T C 1.916 176.658 174.700 0.069 0.000 1.042 266 T CA 0.894 63.070 62.100 0.127 0.000 1.140 266 T CB -0.063 68.960 68.868 0.259 0.000 0.870 266 T HN 0.208 nan 8.240 nan 0.000 0.445 267 M N 0.446 120.064 119.600 0.029 0.000 2.279 267 M HA -0.003 4.477 4.480 0.000 0.000 0.264 267 M C 2.259 178.548 176.300 -0.018 0.000 1.062 267 M CA 1.399 56.686 55.300 -0.021 0.000 1.099 267 M CB -0.248 32.294 32.600 -0.096 0.000 1.394 267 M HN 0.077 nan 8.290 nan 0.000 0.426 268 R N -0.429 120.068 120.500 -0.005 0.000 2.254 268 R HA 0.117 4.457 4.340 0.000 0.000 0.195 268 R C 1.235 177.539 176.300 0.008 0.000 0.957 268 R CA 0.655 56.753 56.100 -0.004 0.000 1.024 268 R CB 0.268 30.566 30.300 -0.003 0.000 0.952 268 R HN 0.540 nan 8.270 nan 0.000 0.484 269 G N 0.823 109.635 108.800 0.021 0.000 2.132 269 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 269 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 269 G C 0.678 175.594 174.900 0.026 0.000 0.989 269 G CA 0.151 45.266 45.100 0.025 0.000 0.676 269 G HN 0.255 nan 8.290 nan 0.000 0.522 270 I N -0.320 120.267 120.570 0.028 0.000 2.286 270 I HA 0.109 4.279 4.170 0.000 0.000 0.245 270 I C 1.163 177.300 176.117 0.034 0.000 1.104 270 I CA 1.831 63.148 61.300 0.027 0.000 1.397 270 I CB 0.004 38.020 38.000 0.026 0.000 1.072 270 I HN 0.398 nan 8.210 nan 0.000 0.417 271 V N -2.703 117.238 119.914 0.044 0.000 2.752 271 V HA 0.528 4.648 4.120 0.000 0.000 0.302 271 V C -0.279 175.850 176.094 0.058 0.000 1.133 271 V CA -1.194 61.135 62.300 0.047 0.000 0.919 271 V CB 0.847 32.697 31.823 0.045 0.000 1.026 271 V HN 0.040 nan 8.190 nan 0.000 0.429 272 K N 2.273 122.702 120.400 0.049 0.000 2.228 272 K HA 0.753 5.073 4.320 0.000 0.000 0.284 272 K C -0.515 176.097 176.600 0.020 0.000 1.088 272 K CA 0.414 56.729 56.287 0.046 0.000 0.941 272 K CB 1.038 33.559 32.500 0.036 0.000 1.158 272 K HN 1.552 nan 8.250 nan 0.000 0.438 273 V N 0.245 120.160 119.914 0.002 0.000 3.074 273 V HA 0.949 5.069 4.120 0.000 0.000 0.314 273 V C -1.052 174.798 176.094 -0.407 0.000 1.117 273 V CA -0.165 62.065 62.300 -0.116 0.000 1.014 273 V CB 2.145 33.927 31.823 -0.068 0.000 1.057 273 V HN 1.286 nan 8.190 nan 0.000 0.438 274 A N 2.926 125.383 122.820 -0.605 0.000 2.549 274 A HA 1.010 5.330 4.320 0.000 0.000 0.297 274 A C -0.878 176.265 177.584 -0.734 0.000 1.061 274 A CA -0.110 51.281 52.037 -1.078 0.000 0.690 274 A CB 1.819 20.561 19.000 -0.430 0.000 1.287 274 A HN 2.110 nan 8.150 nan 0.000 0.402 275 A N 0.615 123.011 122.820 -0.707 0.000 2.393 275 A HA 0.875 5.195 4.320 0.000 0.000 0.306 275 A C -0.486 177.154 177.584 0.093 0.000 1.050 275 A CA -0.057 51.906 52.037 -0.124 0.000 0.724 275 A CB 1.362 20.397 19.000 0.058 0.000 1.248 275 A HN 2.398 nan 8.150 nan 0.000 0.424 276 V N -0.646 119.336 119.914 0.113 0.000 3.049 276 V HA 0.650 4.770 4.120 0.000 0.000 0.309 276 V C -0.705 175.487 176.094 0.163 0.000 1.148 276 V CA -1.196 61.203 62.300 0.166 0.000 0.990 276 V CB 1.682 33.621 31.823 0.193 0.000 1.039 276 V HN 0.852 nan 8.190 nan 0.000 0.430 277 K N 2.176 122.672 120.400 0.159 0.000 2.237 277 K HA 0.696 5.016 4.320 0.000 0.000 0.270 277 K C 0.396 177.052 176.600 0.093 0.000 1.015 277 K CA 0.259 56.613 56.287 0.112 0.000 0.949 277 K CB 1.466 34.024 32.500 0.096 0.000 0.976 277 K HN 1.141 nan 8.250 nan 0.000 0.472 278 A N 4.161 126.977 122.820 -0.008 0.000 2.445 278 A HA 0.248 4.568 4.320 0.000 0.000 0.242 278 A C -2.181 175.314 177.584 -0.147 0.000 1.075 278 A CA -1.162 50.779 52.037 -0.159 0.000 0.777 278 A CB -0.370 18.549 19.000 -0.135 0.000 1.013 278 A HN 0.404 nan 8.150 nan 0.000 0.493 279 P HA 0.432 nan 4.420 nan 0.000 0.272 279 P C 0.843 178.101 177.300 -0.070 0.000 1.223 279 P CA 1.369 64.391 63.100 -0.130 0.000 0.784 279 P CB 0.620 32.195 31.700 -0.208 0.000 0.923 280 G N 1.268 110.082 108.800 0.023 0.000 2.553 280 G HA2 -0.012 3.948 3.960 0.000 0.000 0.242 280 G HA3 -0.012 3.948 3.960 0.000 0.000 0.242 280 G C -0.786 174.208 174.900 0.155 0.000 1.277 280 G CA 0.132 45.268 45.100 0.059 0.000 0.910 280 G HN 0.762 nan 8.290 nan 0.000 0.576 281 F N -2.740 117.197 119.950 -0.021 0.000 2.779 281 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 281 F C 1.162 176.951 175.800 -0.018 0.000 1.164 281 F CA 0.331 58.321 58.000 -0.017 0.000 0.924 281 F CB 0.694 39.688 39.000 -0.009 0.000 1.348 281 F HN 2.389 nan 8.300 nan 0.000 0.467 282 G N 1.544 110.401 108.800 0.096 0.000 2.684 282 G HA2 -0.421 3.539 3.960 0.000 0.000 0.342 282 G HA3 -0.421 3.539 3.960 0.000 0.000 0.342 282 G C 0.439 175.230 174.900 -0.182 0.000 1.316 282 G CA 1.279 46.361 45.100 -0.030 0.000 0.994 282 G HN 0.949 nan 8.290 nan 0.000 0.541 283 D N -0.172 120.091 120.400 -0.228 0.000 2.178 283 D HA 0.010 4.650 4.640 0.000 0.000 0.202 283 D C 2.429 178.593 176.300 -0.226 0.000 0.974 283 D CA 1.284 55.174 54.000 -0.184 0.000 0.841 283 D CB -0.165 40.551 40.800 -0.141 0.000 0.953 283 D HN 0.466 nan 8.370 nan 0.000 0.478 284 R N 0.528 120.809 120.500 -0.365 0.000 2.081 284 R HA -0.069 4.271 4.340 0.000 0.000 0.235 284 R C 2.244 178.412 176.300 -0.219 0.000 1.131 284 R CA 1.024 56.944 56.100 -0.301 0.000 0.960 284 R CB 0.029 30.087 30.300 -0.403 0.000 0.856 284 R HN -0.018 nan 8.270 nan 0.000 0.436 285 R N 0.613 120.980 120.500 -0.222 0.000 2.091 285 R HA -0.161 4.179 4.340 0.000 0.000 0.238 285 R C 2.386 178.610 176.300 -0.128 0.000 1.136 285 R CA 2.322 58.333 56.100 -0.148 0.000 0.959 285 R CB -0.289 29.955 30.300 -0.094 0.000 0.856 285 R HN 0.302 nan 8.270 nan 0.000 0.437 286 K N 0.201 120.533 120.400 -0.113 0.000 2.057 286 K HA 0.011 4.331 4.320 0.000 0.000 0.206 286 K C 2.109 178.656 176.600 -0.088 0.000 1.050 286 K CA 1.489 57.724 56.287 -0.087 0.000 0.935 286 K CB -0.952 31.506 32.500 -0.071 0.000 0.715 286 K HN 0.463 nan 8.250 nan 0.000 0.439 287 A N 0.739 123.499 122.820 -0.099 0.000 1.930 287 A HA -0.018 4.302 4.320 0.000 0.000 0.217 287 A C 2.502 180.033 177.584 -0.087 0.000 1.175 287 A CA 1.822 53.808 52.037 -0.086 0.000 0.627 287 A CB -0.320 18.627 19.000 -0.089 0.000 0.815 287 A HN 0.539 nan 8.150 nan 0.000 0.443 288 M N -0.832 118.701 119.600 -0.112 0.000 2.288 288 M HA 0.032 4.512 4.480 0.000 0.000 0.266 288 M C 2.009 178.227 176.300 -0.137 0.000 1.072 288 M CA 0.864 56.090 55.300 -0.123 0.000 1.132 288 M CB -0.425 32.081 32.600 -0.158 0.000 1.386 288 M HN 0.350 nan 8.290 nan 0.000 0.432 289 L N 0.070 121.211 121.223 -0.137 0.000 2.083 289 L HA -0.238 4.102 4.340 0.000 0.000 0.209 289 L C 2.625 179.448 176.870 -0.078 0.000 1.083 289 L CA 1.224 55.991 54.840 -0.122 0.000 0.752 289 L CB -0.482 41.517 42.059 -0.100 0.000 0.899 289 L HN 0.308 nan 8.230 nan 0.000 0.433 290 Q N -0.012 119.748 119.800 -0.066 0.000 2.172 290 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 290 Q C 1.705 177.683 176.000 -0.037 0.000 0.964 290 Q CA 1.502 57.278 55.803 -0.045 0.000 0.855 290 Q CB -0.035 28.678 28.738 -0.041 0.000 0.918 290 Q HN 0.397 nan 8.270 nan 0.000 0.444 291 D N -0.286 120.087 120.400 -0.046 0.000 2.097 291 D HA -0.119 4.521 4.640 0.000 0.000 0.197 291 D C 1.875 178.163 176.300 -0.020 0.000 0.984 291 D CA 1.295 55.277 54.000 -0.031 0.000 0.826 291 D CB -0.099 40.680 40.800 -0.034 0.000 0.973 291 D HN 0.357 nan 8.370 nan 0.000 0.460 292 I N 1.493 122.044 120.570 -0.032 0.000 2.179 292 I HA -0.259 3.911 4.170 0.000 0.000 0.242 292 I C 2.611 178.729 176.117 0.002 0.000 1.088 292 I CA 1.031 62.327 61.300 -0.007 0.000 1.357 292 I CB -0.323 37.658 38.000 -0.031 0.000 1.051 292 I HN -0.094 nan 8.210 nan 0.000 0.409 293 A N 0.633 123.447 122.820 -0.011 0.000 1.908 293 A HA -0.236 4.084 4.320 0.000 0.000 0.218 293 A C 2.403 179.990 177.584 0.005 0.000 1.181 293 A CA 2.680 54.717 52.037 -0.001 0.000 0.627 293 A CB -1.193 17.801 19.000 -0.010 0.000 0.818 293 A HN 0.419 nan 8.150 nan 0.000 0.445 294 T N -0.038 114.515 114.554 -0.002 0.000 2.708 294 T HA -0.132 4.218 4.350 0.000 0.000 0.266 294 T C 1.862 176.566 174.700 0.007 0.000 1.037 294 T CA 1.483 63.584 62.100 0.001 0.000 1.146 294 T CB -0.411 68.455 68.868 -0.004 0.000 0.865 294 T HN 0.376 nan 8.240 nan 0.000 0.435 295 L N 1.729 122.957 121.223 0.009 0.000 2.083 295 L HA -0.085 4.255 4.340 0.000 0.000 0.209 295 L C 2.392 179.272 176.870 0.016 0.000 1.083 295 L CA 2.032 56.880 54.840 0.013 0.000 0.752 295 L CB -0.706 41.366 42.059 0.020 0.000 0.899 295 L HN 0.415 nan 8.230 nan 0.000 0.433 296 T N -4.409 110.158 114.554 0.021 0.000 3.069 296 T HA 0.355 4.705 4.350 0.000 0.000 0.252 296 T C 1.349 176.067 174.700 0.030 0.000 1.053 296 T CA 0.206 62.321 62.100 0.025 0.000 0.964 296 T CB 0.057 68.946 68.868 0.035 0.000 1.005 296 T HN 0.617 nan 8.240 nan 0.000 0.532 297 G N 0.540 109.355 108.800 0.025 0.000 2.147 297 G HA2 -0.021 3.939 3.960 0.000 0.000 0.244 297 G HA3 -0.021 3.939 3.960 0.000 0.000 0.244 297 G C 0.384 175.305 174.900 0.036 0.000 1.005 297 G CA -0.139 44.978 45.100 0.028 0.000 0.713 297 G HN 1.029 nan 8.290 nan 0.000 0.515 298 G N -1.607 107.214 108.800 0.035 0.000 2.613 298 G HA2 0.742 4.702 3.960 0.000 0.000 0.303 298 G HA3 0.742 4.702 3.960 0.000 0.000 0.303 298 G C -0.340 174.570 174.900 0.017 0.000 1.312 298 G CA 0.279 45.401 45.100 0.036 0.000 1.036 298 G HN 0.608 nan 8.290 nan 0.000 0.513 299 T N -0.261 114.300 114.554 0.012 0.000 2.863 299 T HA 0.412 4.762 4.350 0.000 0.000 0.285 299 T C -0.261 174.436 174.700 -0.003 0.000 1.009 299 T CA -0.293 61.808 62.100 0.001 0.000 0.989 299 T CB 1.876 70.743 68.868 -0.001 0.000 1.004 299 T HN 0.287 nan 8.240 nan 0.000 0.455 300 V N 4.792 124.700 119.914 -0.010 0.000 2.405 300 V HA 0.182 4.302 4.120 0.000 0.000 0.264 300 V C 0.460 176.546 176.094 -0.013 0.000 1.048 300 V CA -0.594 61.697 62.300 -0.015 0.000 0.966 300 V CB -0.155 31.654 31.823 -0.024 0.000 1.015 300 V HN 0.685 nan 8.190 nan 0.000 0.477 301 I N 5.029 125.592 120.570 -0.011 0.000 2.638 301 I HA 0.378 4.548 4.170 0.000 0.000 0.286 301 I C 0.699 176.811 176.117 -0.010 0.000 1.088 301 I CA 0.832 62.126 61.300 -0.009 0.000 1.397 301 I CB 1.478 39.474 38.000 -0.007 0.000 1.414 301 I HN 0.882 nan 8.210 nan 0.000 0.566 302 S N 4.611 120.306 115.700 -0.008 0.000 2.790 302 S HA 0.406 4.876 4.470 0.000 0.000 0.292 302 S C 0.247 174.844 174.600 -0.004 0.000 1.197 302 S CA -0.654 57.542 58.200 -0.007 0.000 0.851 302 S CB 1.885 65.079 63.200 -0.009 0.000 1.217 302 S HN 0.510 nan 8.310 nan 0.000 0.526 303 E N 0.709 120.908 120.200 -0.002 0.000 2.435 303 E HA 0.142 4.492 4.350 0.000 0.000 0.195 303 E C -0.222 176.377 176.600 -0.002 0.000 1.029 303 E CA 0.401 56.800 56.400 -0.001 0.000 0.865 303 E CB -0.056 29.645 29.700 0.001 0.000 0.833 303 E HN 0.513 nan 8.360 nan 0.000 0.510 304 E N 0.885 121.083 120.200 -0.003 0.000 2.373 304 E HA 0.130 4.480 4.350 0.000 0.000 0.267 304 E C 0.610 177.208 176.600 -0.004 0.000 1.032 304 E CA -0.226 56.171 56.400 -0.004 0.000 0.889 304 E CB 1.096 30.793 29.700 -0.005 0.000 0.984 304 E HN 0.096 nan 8.360 nan 0.000 0.425 305 I N 1.065 121.633 120.570 -0.004 0.000 2.710 305 I HA -0.026 4.144 4.170 0.000 0.000 0.286 305 I C 1.515 177.629 176.117 -0.005 0.000 1.181 305 I CA 1.216 62.513 61.300 -0.004 0.000 1.430 305 I CB 0.121 38.119 38.000 -0.003 0.000 1.367 305 I HN 0.811 nan 8.210 nan 0.000 0.577 306 G N 5.647 114.444 108.800 -0.005 0.000 2.194 306 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 306 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 306 G C 0.419 175.314 174.900 -0.007 0.000 0.987 306 G CA -0.137 44.959 45.100 -0.006 0.000 0.635 306 G HN 0.491 nan 8.290 nan 0.000 0.520 307 M N 0.710 120.306 119.600 -0.007 0.000 2.687 307 M HA 0.290 4.770 4.480 0.000 0.000 0.413 307 M C -0.106 176.189 176.300 -0.008 0.000 1.216 307 M CA -0.147 55.149 55.300 -0.008 0.000 0.871 307 M CB 0.522 33.117 32.600 -0.008 0.000 1.481 307 M HN 0.243 nan 8.290 nan 0.000 0.521 308 E N 1.075 121.271 120.200 -0.007 0.000 2.392 308 E HA 0.046 4.396 4.350 0.000 0.000 0.264 308 E C 1.095 177.690 176.600 -0.008 0.000 1.024 308 E CA -0.125 56.272 56.400 -0.006 0.000 0.903 308 E CB 1.230 30.926 29.700 -0.006 0.000 0.963 308 E HN 0.098 nan 8.360 nan 0.000 0.432 309 L N 3.284 124.503 121.223 -0.006 0.000 2.046 309 L HA -0.170 4.170 4.340 0.000 0.000 0.208 309 L C 1.869 178.733 176.870 -0.010 0.000 1.077 309 L CA 2.134 56.970 54.840 -0.007 0.000 0.747 309 L CB -0.568 41.490 42.059 -0.002 0.000 0.896 309 L HN 0.746 nan 8.230 nan 0.000 0.432 310 E N -0.658 119.537 120.200 -0.008 0.000 2.333 310 E HA -0.204 4.146 4.350 0.000 0.000 0.198 310 E C 1.415 178.007 176.600 -0.013 0.000 1.007 310 E CA 1.457 57.852 56.400 -0.009 0.000 0.845 310 E CB -0.321 29.375 29.700 -0.006 0.000 0.766 310 E HN 0.496 nan 8.360 nan 0.000 0.507 311 K N 0.387 120.779 120.400 -0.014 0.000 2.399 311 K HA 0.362 4.682 4.320 0.000 0.000 0.204 311 K C -0.108 176.479 176.600 -0.021 0.000 1.023 311 K CA 0.075 56.352 56.287 -0.016 0.000 1.127 311 K CB 1.049 33.542 32.500 -0.012 0.000 0.856 311 K HN 0.165 nan 8.250 nan 0.000 0.514 312 A N 1.867 124.672 122.820 -0.024 0.000 2.425 312 A HA 0.259 4.579 4.320 0.000 0.000 0.249 312 A C 0.562 178.119 177.584 -0.046 0.000 1.084 312 A CA -0.079 51.940 52.037 -0.031 0.000 0.781 312 A CB 0.231 19.213 19.000 -0.030 0.000 1.019 312 A HN 0.273 nan 8.150 nan 0.000 0.490 313 T N -0.451 114.072 114.554 -0.053 0.000 2.927 313 T HA 0.449 4.799 4.350 0.000 0.000 0.286 313 T C 0.859 175.492 174.700 -0.111 0.000 1.040 313 T CA -0.433 61.623 62.100 -0.072 0.000 1.010 313 T CB 0.606 69.442 68.868 -0.053 0.000 1.177 313 T HN 0.505 nan 8.240 nan 0.000 0.546 314 L N 1.346 122.476 121.223 -0.155 0.000 2.131 314 L HA 0.107 4.447 4.340 0.000 0.000 0.210 314 L C 3.007 179.789 176.870 -0.146 0.000 1.092 314 L CA 2.769 57.448 54.840 -0.267 0.000 0.759 314 L CB -1.346 40.537 42.059 -0.293 0.000 0.903 314 L HN 1.031 nan 8.230 nan 0.000 0.435 315 E N -1.207 118.954 120.200 -0.065 0.000 2.268 315 E HA -0.218 4.132 4.350 0.000 0.000 0.195 315 E C 1.789 178.391 176.600 0.002 0.000 0.995 315 E CA 1.456 57.850 56.400 -0.009 0.000 0.836 315 E CB -0.744 28.952 29.700 -0.006 0.000 0.763 315 E HN 0.638 nan 8.360 nan 0.000 0.491 316 D N -0.481 119.908 120.400 -0.018 0.000 2.317 316 D HA 0.066 4.706 4.640 0.000 0.000 0.211 316 D C 0.607 176.916 176.300 0.014 0.000 0.966 316 D CA 0.106 54.102 54.000 -0.005 0.000 0.876 316 D CB 0.066 40.856 40.800 -0.017 0.000 0.927 316 D HN 0.381 nan 8.370 nan 0.000 0.519 317 L N 1.075 122.309 121.223 0.018 0.000 2.380 317 L HA 0.289 4.629 4.340 0.000 0.000 0.273 317 L C 1.337 178.306 176.870 0.165 0.000 1.138 317 L CA -0.559 54.333 54.840 0.086 0.000 0.832 317 L CB 1.063 43.162 42.059 0.068 0.000 1.124 317 L HN -0.135 nan 8.230 nan 0.000 0.454 318 G N 2.384 111.267 108.800 0.138 0.000 2.599 318 G HA2 0.461 4.421 3.960 0.000 0.000 0.264 318 G HA3 0.461 4.421 3.960 0.000 0.000 0.264 318 G C -0.742 174.234 174.900 0.126 0.000 1.200 318 G CA -0.354 44.812 45.100 0.110 0.000 0.896 318 G HN 0.646 nan 8.290 nan 0.000 0.536 319 Q N -1.270 118.560 119.800 0.050 0.000 2.421 319 Q HA 0.644 4.984 4.340 0.000 0.000 0.280 319 Q C -0.763 175.210 176.000 -0.044 0.000 1.085 319 Q CA -0.823 54.955 55.803 -0.042 0.000 0.807 319 Q CB 2.634 31.319 28.738 -0.089 0.000 1.405 319 Q HN 0.837 nan 8.270 nan 0.000 0.419 320 A N 0.102 122.875 122.820 -0.079 0.000 2.606 320 A HA 0.651 4.971 4.320 0.000 0.000 0.293 320 A C 0.022 177.563 177.584 -0.072 0.000 1.082 320 A CA 0.024 52.029 52.037 -0.052 0.000 0.685 320 A CB 0.845 19.830 19.000 -0.024 0.000 1.284 320 A HN 0.663 nan 8.150 nan 0.000 0.408 321 K N 0.086 120.455 120.400 -0.052 0.000 2.057 321 K HA 0.177 4.497 4.320 0.000 0.000 0.207 321 K C 1.033 177.602 176.600 -0.051 0.000 1.049 321 K CA 2.148 58.403 56.287 -0.053 0.000 0.931 321 K CB -0.102 32.377 32.500 -0.036 0.000 0.714 321 K HN 1.077 nan 8.250 nan 0.000 0.440 322 R N -2.317 118.159 120.500 -0.041 0.000 2.690 322 R HA 0.516 4.856 4.340 0.000 0.000 0.269 322 R C -2.189 174.093 176.300 -0.029 0.000 1.037 322 R CA -0.497 55.581 56.100 -0.036 0.000 0.877 322 R CB 1.996 32.279 30.300 -0.029 0.000 1.255 322 R HN 0.030 nan 8.270 nan 0.000 0.467 323 V N 2.676 122.573 119.914 -0.028 0.000 2.638 323 V HA 0.566 4.686 4.120 0.000 0.000 0.306 323 V C -0.944 175.132 176.094 -0.029 0.000 1.052 323 V CA -0.707 61.575 62.300 -0.029 0.000 0.885 323 V CB 2.083 33.893 31.823 -0.023 0.000 0.999 323 V HN 0.515 nan 8.190 nan 0.000 0.424 324 V N 6.046 125.935 119.914 -0.041 0.000 2.531 324 V HA 0.602 4.722 4.120 0.000 0.000 0.301 324 V C -0.551 175.514 176.094 -0.049 0.000 1.034 324 V CA -0.382 61.900 62.300 -0.030 0.000 0.865 324 V CB 1.831 33.637 31.823 -0.028 0.000 0.995 324 V HN 0.710 nan 8.190 nan 0.000 0.424 325 I N 5.183 125.750 120.570 -0.004 0.000 2.498 325 I HA 0.574 4.744 4.170 0.000 0.000 0.290 325 I C -0.407 175.762 176.117 0.087 0.000 1.032 325 I CA -0.464 60.836 61.300 0.000 0.000 1.073 325 I CB 2.253 40.284 38.000 0.052 0.000 1.251 325 I HN 0.815 nan 8.210 nan 0.000 0.426 326 N N 4.067 122.761 118.700 -0.011 0.000 3.201 326 N HA 0.337 5.077 4.740 0.000 0.000 0.344 326 N C 0.461 175.733 175.510 -0.397 0.000 1.465 326 N CA -0.873 52.186 53.050 0.014 0.000 0.731 326 N CB 0.427 38.913 38.487 -0.001 0.000 1.677 326 N HN 0.279 nan 8.380 nan 0.000 0.631 327 K N -0.830 119.303 120.400 -0.445 0.000 2.152 327 K HA -0.050 4.270 4.320 0.000 0.000 0.206 327 K C 0.036 176.367 176.600 -0.449 0.000 1.048 327 K CA 1.894 57.747 56.287 -0.723 0.000 0.933 327 K CB -0.255 32.087 32.500 -0.265 0.000 0.721 327 K HN 0.603 nan 8.250 nan 0.000 0.447 328 D N -1.401 118.841 120.400 -0.264 0.000 2.473 328 D HA 0.032 4.672 4.640 0.000 0.000 0.230 328 D C 0.097 176.305 176.300 -0.155 0.000 1.097 328 D CA 0.544 54.441 54.000 -0.171 0.000 0.861 328 D CB 0.727 41.465 40.800 -0.105 0.000 1.114 328 D HN 0.315 nan 8.370 nan 0.000 0.500 329 T N -1.219 113.224 114.554 -0.186 0.000 2.906 329 T HA 0.572 4.922 4.350 0.000 0.000 0.295 329 T C -0.545 173.969 174.700 -0.310 0.000 1.075 329 T CA -0.541 61.424 62.100 -0.224 0.000 1.005 329 T CB 2.594 71.362 68.868 -0.166 0.000 1.136 329 T HN -0.308 nan 8.240 nan 0.000 0.498 330 T N 2.087 116.312 114.554 -0.549 0.000 2.841 330 T HA 0.631 4.981 4.350 0.000 0.000 0.285 330 T C -0.756 173.611 174.700 -0.555 0.000 0.991 330 T CA -0.516 61.207 62.100 -0.628 0.000 0.966 330 T CB 1.555 69.778 68.868 -1.075 0.000 0.962 330 T HN 0.814 nan 8.240 nan 0.000 0.438 331 T N 3.927 118.316 114.554 -0.275 0.000 2.792 331 T HA 0.578 4.928 4.350 0.000 0.000 0.280 331 T C -0.136 174.513 174.700 -0.085 0.000 0.990 331 T CA -0.525 61.481 62.100 -0.156 0.000 0.960 331 T CB 0.695 69.504 68.868 -0.099 0.000 0.939 331 T HN 0.434 nan 8.240 nan 0.000 0.439 332 I N 4.074 124.627 120.570 -0.029 0.000 2.330 332 I HA 0.440 4.610 4.170 0.000 0.000 0.289 332 I C -0.335 175.783 176.117 0.001 0.000 1.001 332 I CA -0.721 60.583 61.300 0.007 0.000 1.193 332 I CB 1.129 39.166 38.000 0.062 0.000 1.345 332 I HN 0.446 nan 8.210 nan 0.000 0.461 333 I N 5.614 126.178 120.570 -0.009 0.000 2.354 333 I HA 0.229 4.399 4.170 0.000 0.000 0.292 333 I C -0.419 175.691 176.117 -0.012 0.000 0.989 333 I CA -0.532 60.762 61.300 -0.011 0.000 1.188 333 I CB 1.080 39.069 38.000 -0.017 0.000 1.342 333 I HN 0.606 nan 8.210 nan 0.000 0.457 334 D N 4.503 124.898 120.400 -0.008 0.000 2.927 334 D HA -0.126 4.514 4.640 0.000 0.000 0.236 334 D C 0.346 176.640 176.300 -0.011 0.000 1.163 334 D CA 0.627 54.621 54.000 -0.010 0.000 0.801 334 D CB -0.762 40.028 40.800 -0.017 0.000 0.975 334 D HN 0.873 nan 8.370 nan 0.000 0.413 335 G N 0.243 109.042 108.800 -0.002 0.000 2.334 335 G HA2 0.366 4.326 3.960 0.000 0.000 0.261 335 G HA3 0.366 4.326 3.960 0.000 0.000 0.261 335 G C 1.023 175.921 174.900 -0.002 0.000 1.257 335 G CA -0.479 44.622 45.100 0.001 0.000 0.935 335 G HN 0.258 nan 8.290 nan 0.000 0.480 336 V N 0.000 119.909 119.914 -0.008 0.000 2.409 336 V HA 0.000 4.120 4.120 0.000 0.000 0.244 336 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 336 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556