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 2qk9_1_A DATA FIRST_RESID 134 DATA SEQUENCE SHMGDFVVVY TDGCCSSNGR RRPRAGIGVY WGPGHPLNVG IRLPGRQTNQ DATA SEQUENCE RAEIHAACKA IEQAKTQNIN KLVLYTNSMF TINGITNWVQ GWKKNGWKTS DATA SEQUENCE AGKEVINKED FVALERLTQG MDIQWMHVPG HSGFIGNEEA DRLAREGAKQ DATA SEQUENCE SED 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.617 174.600 0.028 0.000 1.055 134 S CA 0.000 58.214 58.200 0.023 0.000 1.107 134 S CB 0.000 63.212 63.200 0.020 0.000 0.593 135 H N -0.566 118.520 119.070 0.027 0.000 1.455 135 H HA 0.009 4.565 4.556 -0.000 0.000 0.091 135 H C 1.523 176.873 175.328 0.037 0.000 1.182 135 H CA 4.184 60.251 56.048 0.031 0.000 1.900 135 H CB -1.121 28.661 29.762 0.034 0.000 2.256 135 H HN 2.770 nan 8.280 nan 0.000 0.961 136 M N -0.526 119.102 119.600 0.047 0.000 4.042 136 M HA 0.082 4.562 4.480 -0.000 0.000 0.157 136 M C 0.452 176.791 176.300 0.066 0.000 1.531 136 M CA 1.327 56.660 55.300 0.056 0.000 1.095 136 M CB -1.381 31.246 32.600 0.046 0.000 1.346 136 M HN 1.905 nan 8.290 nan 0.000 0.197 137 G N 3.095 111.953 108.800 0.095 0.000 2.494 137 G HA2 0.513 4.473 3.960 -0.000 0.000 0.270 137 G HA3 0.513 4.473 3.960 -0.000 0.000 0.270 137 G C 0.166 175.128 174.900 0.103 0.000 1.423 137 G CA 0.204 45.382 45.100 0.129 0.000 1.055 137 G HN 0.837 nan 8.290 nan 0.000 0.536 138 D N -1.059 119.401 120.400 0.101 0.000 2.398 138 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 138 D C -0.203 176.000 176.300 -0.162 0.000 1.094 138 D CA 0.061 54.018 54.000 -0.073 0.000 0.839 138 D CB 0.452 41.127 40.800 -0.208 0.000 0.963 138 D HN 0.111 nan 8.370 nan 0.000 0.506 139 F N 1.427 121.384 119.950 0.013 0.000 2.379 139 F HA 0.276 4.803 4.527 -0.000 0.000 0.332 139 F C 0.596 176.421 175.800 0.042 0.000 1.096 139 F CA -1.218 56.789 58.000 0.012 0.000 1.105 139 F CB 1.631 40.624 39.000 -0.012 0.000 1.189 139 F HN -0.313 nan 8.300 nan 0.000 0.515 140 V N 3.305 123.361 119.914 0.237 0.000 2.459 140 V HA 0.691 4.810 4.120 -0.000 0.000 0.295 140 V C -0.895 175.337 176.094 0.230 0.000 1.029 140 V CA -0.661 61.775 62.300 0.226 0.000 0.874 140 V CB 1.458 33.411 31.823 0.217 0.000 0.985 140 V HN 0.502 nan 8.190 nan 0.000 0.438 141 V N 6.117 126.160 119.914 0.214 0.000 2.607 141 V HA 0.608 4.728 4.120 -0.000 0.000 0.289 141 V C 0.158 176.312 176.094 0.101 0.000 1.053 141 V CA 0.014 62.416 62.300 0.170 0.000 0.996 141 V CB 1.418 33.402 31.823 0.268 0.000 0.995 141 V HN 0.919 nan 8.190 nan 0.000 0.476 142 V N 5.410 125.278 119.914 -0.077 0.000 3.012 142 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 142 V C -1.892 174.079 176.094 -0.206 0.000 1.166 142 V CA -0.533 61.575 62.300 -0.321 0.000 0.974 142 V CB 2.406 33.673 31.823 -0.926 0.000 1.040 142 V HN 0.758 nan 8.190 nan 0.000 0.428 143 Y N 3.376 123.615 120.300 -0.100 0.000 2.364 143 Y HA 0.691 5.241 4.550 -0.000 0.000 0.340 143 Y C 0.610 176.479 175.900 -0.052 0.000 0.975 143 Y CA -0.350 57.764 58.100 0.024 0.000 1.089 143 Y CB 2.341 40.851 38.460 0.083 0.000 1.192 143 Y HN 0.753 nan 8.280 nan 0.000 0.454 144 T N -0.689 113.906 114.554 0.069 0.000 2.908 144 T HA 0.689 5.038 4.350 -0.000 0.000 0.290 144 T C -1.366 173.390 174.700 0.093 0.000 1.034 144 T CA -0.765 61.365 62.100 0.049 0.000 1.010 144 T CB 2.369 71.249 68.868 0.019 0.000 1.068 144 T HN 0.561 nan 8.240 nan 0.000 0.481 145 D N -0.558 119.891 120.400 0.082 0.000 2.927 145 D HA 0.562 5.202 4.640 -0.000 0.000 0.219 145 D C -0.677 175.670 176.300 0.078 0.000 1.248 145 D CA -0.330 53.719 54.000 0.082 0.000 0.861 145 D CB 1.747 42.586 40.800 0.066 0.000 1.677 145 D HN 0.991 nan 8.370 nan 0.000 0.511 146 G N 1.145 109.993 108.800 0.080 0.000 2.544 146 G HA2 0.578 4.538 3.960 -0.000 0.000 0.313 146 G HA3 0.578 4.538 3.960 -0.000 0.000 0.313 146 G C -0.168 174.769 174.900 0.061 0.000 1.316 146 G CA -0.585 44.562 45.100 0.077 0.000 0.944 146 G HN 0.846 nan 8.290 nan 0.000 0.489 147 C N -0.197 119.133 119.300 0.051 0.000 2.719 147 C HA 0.898 5.358 4.460 -0.000 0.000 0.327 147 C C -0.154 174.856 174.990 0.034 0.000 1.238 147 C CA -1.363 57.680 59.018 0.040 0.000 1.727 147 C CB 1.153 28.914 27.740 0.035 0.000 2.256 147 C HN 0.924 nan 8.230 nan 0.000 0.489 148 C N 3.511 122.827 119.300 0.027 0.000 2.789 148 C HA 0.715 5.175 4.460 -0.000 0.000 0.367 148 C C 0.197 175.197 174.990 0.017 0.000 1.062 148 C CA 0.097 59.127 59.018 0.020 0.000 1.297 148 C CB 0.193 27.942 27.740 0.016 0.000 1.794 148 C HN 1.312 nan 8.230 nan 0.000 0.474 149 S N 3.853 119.562 115.700 0.015 0.000 2.584 149 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 149 S C 0.543 175.149 174.600 0.010 0.000 1.311 149 S CA 0.295 58.503 58.200 0.014 0.000 1.034 149 S CB 1.371 64.578 63.200 0.012 0.000 0.939 149 S HN 1.598 nan 8.310 nan 0.000 0.513 150 S N 0.746 116.451 115.700 0.009 0.000 3.682 150 S HA -0.196 4.274 4.470 -0.000 0.000 0.354 150 S C 0.004 174.607 174.600 0.005 0.000 1.034 150 S CA 0.664 58.867 58.200 0.006 0.000 1.084 150 S CB -1.942 61.261 63.200 0.005 0.000 0.903 150 S HN 0.978 nan 8.310 nan 0.000 0.470 151 N N 1.150 119.853 118.700 0.005 0.000 2.452 151 N HA 0.425 5.165 4.740 -0.000 0.000 0.266 151 N C 0.967 176.477 175.510 -0.001 0.000 1.209 151 N CA 1.588 54.638 53.050 0.002 0.000 0.929 151 N CB 0.391 38.879 38.487 0.002 0.000 1.063 151 N HN 0.688 nan 8.380 nan 0.000 0.472 152 G N 2.097 110.894 108.800 -0.004 0.000 2.147 152 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 152 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 152 G C 0.163 175.062 174.900 -0.002 0.000 1.005 152 G CA 0.277 45.374 45.100 -0.005 0.000 0.713 152 G HN 0.664 nan 8.290 nan 0.000 0.515 153 R N -1.856 118.643 120.500 -0.001 0.000 3.076 153 R HA 0.631 4.971 4.340 -0.000 0.000 0.239 153 R C 1.483 177.782 176.300 -0.001 0.000 1.392 153 R CA -0.595 55.504 56.100 -0.000 0.000 1.044 153 R CB 0.570 30.871 30.300 0.001 0.000 1.389 153 R HN 0.045 nan 8.270 nan 0.000 0.498 154 R N 0.604 121.104 120.500 -0.000 0.000 2.096 154 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 154 R C 0.118 176.418 176.300 -0.001 0.000 1.127 154 R CA 1.667 57.766 56.100 -0.001 0.000 0.968 154 R CB 0.234 30.534 30.300 -0.000 0.000 0.861 154 R HN 0.291 nan 8.270 nan 0.000 0.440 155 R N 0.495 120.995 120.500 0.000 0.000 2.639 155 R HA 0.282 4.622 4.340 -0.000 0.000 0.273 155 R C -2.532 173.768 176.300 0.001 0.000 1.732 155 R CA -1.522 54.578 56.100 -0.000 0.000 1.586 155 R CB 1.735 32.035 30.300 0.000 0.000 1.263 155 R HN 0.182 nan 8.270 nan 0.000 0.615 156 P HA 0.155 nan 4.420 nan 0.000 0.275 156 P C -0.782 176.520 177.300 0.002 0.000 1.228 156 P CA -0.346 62.755 63.100 0.002 0.000 0.786 156 P CB 1.211 32.911 31.700 0.001 0.000 0.927 157 R N 1.351 121.854 120.500 0.005 0.000 2.502 157 R HA 0.697 5.036 4.340 -0.000 0.000 0.300 157 R C -0.758 175.548 176.300 0.010 0.000 0.984 157 R CA -0.691 55.413 56.100 0.006 0.000 0.882 157 R CB 2.320 32.624 30.300 0.007 0.000 1.180 157 R HN 0.548 nan 8.270 nan 0.000 0.444 158 A N 1.593 124.419 122.820 0.010 0.000 2.374 158 A HA 0.914 5.234 4.320 -0.000 0.000 0.317 158 A C -0.523 177.074 177.584 0.020 0.000 1.094 158 A CA -0.729 51.318 52.037 0.016 0.000 0.765 158 A CB 1.975 20.984 19.000 0.016 0.000 1.268 158 A HN 0.760 nan 8.150 nan 0.000 0.438 159 G N -0.079 108.739 108.800 0.031 0.000 2.690 159 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 159 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 159 G C -0.872 174.059 174.900 0.052 0.000 1.403 159 G CA -0.435 44.687 45.100 0.037 0.000 0.864 159 G HN 1.390 nan 8.290 nan 0.000 0.480 160 I N -1.402 119.205 120.570 0.061 0.000 2.646 160 I HA 0.938 5.108 4.170 -0.000 0.000 0.299 160 I C 0.039 176.199 176.117 0.073 0.000 1.036 160 I CA -1.238 60.108 61.300 0.076 0.000 1.074 160 I CB 2.599 40.657 38.000 0.097 0.000 1.258 160 I HN 0.712 nan 8.210 nan 0.000 0.430 161 G N 4.427 113.271 108.800 0.073 0.000 2.662 161 G HA2 0.633 4.593 3.960 -0.000 0.000 0.302 161 G HA3 0.633 4.593 3.960 -0.000 0.000 0.302 161 G C -1.512 173.430 174.900 0.071 0.000 1.389 161 G CA -0.612 44.533 45.100 0.075 0.000 0.998 161 G HN 0.523 nan 8.290 nan 0.000 0.502 162 V N 2.132 122.093 119.914 0.077 0.000 2.531 162 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 162 V C -1.399 174.708 176.094 0.023 0.000 1.034 162 V CA -0.845 61.454 62.300 -0.001 0.000 0.865 162 V CB 1.573 33.397 31.823 0.001 0.000 0.995 162 V HN 0.761 nan 8.190 nan 0.000 0.424 163 Y N 3.372 123.547 120.300 -0.209 0.000 2.326 163 Y HA 0.475 5.025 4.550 -0.000 0.000 0.331 163 Y C -0.217 175.528 175.900 -0.259 0.000 0.962 163 Y CA -0.590 57.429 58.100 -0.134 0.000 1.167 163 Y CB 1.566 39.991 38.460 -0.059 0.000 1.148 163 Y HN 0.748 nan 8.280 nan 0.000 0.463 164 W N 3.929 124.909 121.300 -0.534 0.000 3.211 164 W HA 0.558 5.218 4.660 -0.000 0.000 0.292 164 W C 0.673 176.828 176.519 -0.606 0.000 1.268 164 W CA 0.645 57.658 57.345 -0.554 0.000 1.702 164 W CB 0.909 29.794 29.460 -0.958 0.000 1.092 164 W HN 0.934 nan 8.180 nan 0.000 0.643 165 G N -0.574 107.647 108.800 -0.965 0.000 2.345 165 G HA2 0.104 4.064 3.960 -0.000 0.000 0.310 165 G HA3 0.104 4.064 3.960 -0.000 0.000 0.310 165 G C -3.179 171.482 174.900 -0.398 0.000 1.476 165 G CA -1.501 43.267 45.100 -0.553 0.000 0.978 165 G HN -0.411 nan 8.290 nan 0.000 0.656 166 P HA 0.349 nan 4.420 nan 0.000 0.263 166 P C 1.113 178.459 177.300 0.076 0.000 1.195 166 P CA 1.750 64.916 63.100 0.110 0.000 0.762 166 P CB 0.744 32.507 31.700 0.104 0.000 0.799 167 G N 1.751 110.610 108.800 0.098 0.000 2.233 167 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.270 167 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.270 167 G C 0.333 175.273 174.900 0.068 0.000 1.011 167 G CA -0.041 45.102 45.100 0.072 0.000 0.762 167 G HN 0.833 nan 8.290 nan 0.000 0.511 168 H N 1.306 120.363 119.070 -0.021 0.000 2.803 168 H HA 0.220 4.776 4.556 -0.000 0.000 0.330 168 H C -0.605 174.720 175.328 -0.004 0.000 1.057 168 H CA -0.932 55.102 56.048 -0.023 0.000 1.458 168 H CB 1.507 31.253 29.762 -0.026 0.000 1.470 168 H HN 0.141 nan 8.280 nan 0.000 0.560 169 P HA -0.138 nan 4.420 nan 0.000 0.226 169 P C 1.038 178.439 177.300 0.169 0.000 1.146 169 P CA 0.499 63.623 63.100 0.042 0.000 0.773 169 P CB 0.459 32.096 31.700 -0.105 0.000 0.772 170 L N -0.958 120.510 121.223 0.410 0.000 2.607 170 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 170 L C 0.522 177.562 176.870 0.284 0.000 1.123 170 L CA -0.118 54.818 54.840 0.160 0.000 0.890 170 L CB -1.417 40.501 42.059 -0.236 0.000 1.103 170 L HN -0.162 nan 8.230 nan 0.000 0.468 171 N N 0.512 119.401 118.700 0.315 0.000 2.412 171 N HA 0.246 4.986 4.740 -0.000 0.000 0.254 171 N C -0.279 175.355 175.510 0.208 0.000 1.232 171 N CA 0.272 53.490 53.050 0.280 0.000 0.880 171 N CB 0.992 39.611 38.487 0.220 0.000 1.076 171 N HN -0.005 nan 8.380 nan 0.000 0.458 172 V N -1.667 118.361 119.914 0.190 0.000 2.925 172 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 172 V C 0.175 176.337 176.094 0.113 0.000 1.104 172 V CA -1.141 61.243 62.300 0.141 0.000 0.954 172 V CB 1.839 33.747 31.823 0.141 0.000 1.022 172 V HN 0.568 nan 8.190 nan 0.000 0.427 173 G N 2.977 111.830 108.800 0.089 0.000 2.782 173 G HA2 0.747 4.707 3.960 -0.000 0.000 0.289 173 G HA3 0.747 4.707 3.960 -0.000 0.000 0.289 173 G C -1.217 173.719 174.900 0.060 0.000 1.463 173 G CA -0.479 44.663 45.100 0.070 0.000 1.019 173 G HN 0.771 nan 8.290 nan 0.000 0.536 174 I N 0.898 121.503 120.570 0.058 0.000 2.689 174 I HA 0.468 4.638 4.170 -0.000 0.000 0.299 174 I C 0.038 176.177 176.117 0.037 0.000 1.059 174 I CA -1.310 60.019 61.300 0.048 0.000 1.055 174 I CB 2.645 40.678 38.000 0.055 0.000 1.243 174 I HN 0.377 nan 8.210 nan 0.000 0.425 175 R N 3.614 124.130 120.500 0.026 0.000 2.491 175 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 175 R C -1.078 175.226 176.300 0.007 0.000 1.072 175 R CA -0.235 55.874 56.100 0.016 0.000 1.048 175 R CB 0.506 30.811 30.300 0.009 0.000 0.983 175 R HN 0.497 nan 8.270 nan 0.000 0.450 176 L N 7.250 128.473 121.223 -0.000 0.000 2.319 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 176 L C -2.280 174.560 176.870 -0.050 0.000 1.099 176 L CA -1.657 53.167 54.840 -0.026 0.000 0.828 176 L CB 0.934 42.981 42.059 -0.020 0.000 1.150 176 L HN 0.666 nan 8.230 nan 0.000 0.442 177 P HA 0.522 nan 4.420 nan 0.000 0.278 177 P C -0.099 177.141 177.300 -0.100 0.000 1.238 177 P CA 0.263 63.317 63.100 -0.076 0.000 0.794 177 P CB 1.228 32.881 31.700 -0.077 0.000 0.955 178 G N 1.415 110.175 108.800 -0.067 0.000 2.545 178 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 178 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 178 G C -0.633 174.240 174.900 -0.045 0.000 1.314 178 G CA -0.773 44.289 45.100 -0.062 0.000 0.906 178 G HN 0.722 nan 8.290 nan 0.000 0.563 179 R N 0.807 121.284 120.500 -0.038 0.000 2.538 179 R HA 0.219 4.559 4.340 -0.000 0.000 0.282 179 R C 0.027 176.316 176.300 -0.018 0.000 1.009 179 R CA 0.260 56.347 56.100 -0.021 0.000 1.063 179 R CB 0.142 30.435 30.300 -0.013 0.000 0.945 179 R HN 0.438 nan 8.270 nan 0.000 0.414 180 Q N 3.594 123.387 119.800 -0.012 0.000 2.406 180 Q HA 0.161 4.501 4.340 -0.000 0.000 0.242 180 Q C -0.380 175.620 176.000 0.000 0.000 1.036 180 Q CA -0.076 55.724 55.803 -0.006 0.000 0.904 180 Q CB 1.553 30.288 28.738 -0.005 0.000 1.244 180 Q HN 0.770 nan 8.270 nan 0.000 0.478 181 T N -1.554 113.004 114.554 0.007 0.000 2.843 181 T HA 0.271 4.620 4.350 -0.000 0.000 0.302 181 T C 0.987 175.695 174.700 0.013 0.000 1.232 181 T CA -0.776 61.326 62.100 0.004 0.000 1.009 181 T CB 0.976 69.842 68.868 -0.004 0.000 1.254 181 T HN 0.369 nan 8.240 nan 0.000 0.504 182 N N 1.337 120.038 118.700 0.001 0.000 2.058 182 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 182 N C 1.442 176.964 175.510 0.020 0.000 1.037 182 N CA 1.425 54.482 53.050 0.011 0.000 0.848 182 N CB -0.690 37.797 38.487 -0.001 0.000 1.021 182 N HN 0.651 nan 8.380 nan 0.000 0.422 183 Q N 0.797 120.581 119.800 -0.026 0.000 2.077 183 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 183 Q C 2.228 178.286 176.000 0.096 0.000 0.989 183 Q CA 1.329 57.123 55.803 -0.016 0.000 0.853 183 Q CB -0.420 28.195 28.738 -0.205 0.000 0.907 183 Q HN 0.585 nan 8.270 nan 0.000 0.418 184 R N 0.146 120.700 120.500 0.090 0.000 2.092 184 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 184 R C 2.316 178.737 176.300 0.202 0.000 1.119 184 R CA 1.078 57.274 56.100 0.160 0.000 0.970 184 R CB -0.365 30.012 30.300 0.129 0.000 0.864 184 R HN 0.249 nan 8.270 nan 0.000 0.440 185 A N 1.112 124.007 122.820 0.124 0.000 1.877 185 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 185 A C 2.001 179.662 177.584 0.128 0.000 1.186 185 A CA 1.496 53.605 52.037 0.121 0.000 0.620 185 A CB -0.370 18.676 19.000 0.076 0.000 0.822 185 A HN 0.190 nan 8.150 nan 0.000 0.443 186 E N 0.120 120.387 120.200 0.112 0.000 2.058 186 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 186 E C 1.761 178.424 176.600 0.105 0.000 0.997 186 E CA 1.571 58.043 56.400 0.119 0.000 0.801 186 E CB -0.335 29.449 29.700 0.140 0.000 0.746 186 E HN 0.658 nan 8.360 nan 0.000 0.450 187 I N -0.041 120.563 120.570 0.056 0.000 2.202 187 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 187 I C 2.191 178.225 176.117 -0.138 0.000 1.091 187 I CA 1.153 62.398 61.300 -0.091 0.000 1.368 187 I CB -0.359 37.462 38.000 -0.298 0.000 1.058 187 I HN 0.258 nan 8.210 nan 0.000 0.410 188 H N 0.464 119.550 119.070 0.026 0.000 2.491 188 H HA 0.006 4.561 4.556 -0.000 0.000 0.290 188 H C 2.272 177.637 175.328 0.061 0.000 1.050 188 H CA 1.244 57.316 56.048 0.040 0.000 1.309 188 H CB 0.104 29.883 29.762 0.028 0.000 1.392 188 H HN 0.359 nan 8.280 nan 0.000 0.554 189 A N 1.058 123.961 122.820 0.138 0.000 1.898 189 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 189 A C 2.684 180.319 177.584 0.084 0.000 1.181 189 A CA 1.389 53.491 52.037 0.109 0.000 0.620 189 A CB -0.607 18.451 19.000 0.096 0.000 0.819 189 A HN 0.404 nan 8.150 nan 0.000 0.442 190 A N -0.968 121.910 122.820 0.097 0.000 1.930 190 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 190 A C 2.280 179.920 177.584 0.093 0.000 1.175 190 A CA 1.588 53.690 52.037 0.108 0.000 0.627 190 A CB -1.240 17.931 19.000 0.284 0.000 0.815 190 A HN 0.590 nan 8.150 nan 0.000 0.443 191 C N -0.677 118.669 119.300 0.077 0.000 2.413 191 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 191 C C 2.701 177.753 174.990 0.103 0.000 1.236 191 C CA 1.575 60.639 59.018 0.077 0.000 1.735 191 C CB -0.836 26.925 27.740 0.036 0.000 2.031 191 C HN 0.698 nan 8.230 nan 0.000 0.474 192 K N 1.770 122.240 120.400 0.117 0.000 2.063 192 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 192 K C 1.984 178.676 176.600 0.155 0.000 1.048 192 K CA 1.982 58.349 56.287 0.133 0.000 0.928 192 K CB -0.591 31.988 32.500 0.133 0.000 0.713 192 K HN 0.399 nan 8.250 nan 0.000 0.442 193 A N 0.597 123.482 122.820 0.108 0.000 1.877 193 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 193 A C 2.287 179.993 177.584 0.204 0.000 1.186 193 A CA 1.771 53.877 52.037 0.115 0.000 0.620 193 A CB -0.672 18.245 19.000 -0.138 0.000 0.822 193 A HN 0.344 nan 8.150 nan 0.000 0.443 194 I N -0.721 119.909 120.570 0.101 0.000 2.226 194 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 194 I C 2.575 178.766 176.117 0.122 0.000 1.100 194 I CA 1.750 63.108 61.300 0.097 0.000 1.374 194 I CB -0.361 37.679 38.000 0.066 0.000 1.057 194 I HN 0.513 nan 8.210 nan 0.000 0.413 195 E N 0.813 121.086 120.200 0.121 0.000 2.058 195 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 195 E C 2.226 178.889 176.600 0.105 0.000 0.997 195 E CA 1.414 57.875 56.400 0.103 0.000 0.801 195 E CB 0.029 29.791 29.700 0.103 0.000 0.746 195 E HN 0.528 nan 8.360 nan 0.000 0.450 196 Q N -0.268 119.627 119.800 0.159 0.000 2.124 196 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 196 Q C 2.162 178.183 176.000 0.035 0.000 0.977 196 Q CA 1.141 57.011 55.803 0.113 0.000 0.850 196 Q CB -0.115 28.755 28.738 0.220 0.000 0.901 196 Q HN 0.300 nan 8.270 nan 0.000 0.429 197 A N 1.626 124.541 122.820 0.159 0.000 1.908 197 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 197 A C 1.922 179.517 177.584 0.019 0.000 1.181 197 A CA 1.545 53.643 52.037 0.101 0.000 0.627 197 A CB -0.288 18.848 19.000 0.226 0.000 0.818 197 A HN 0.179 nan 8.150 nan 0.000 0.445 198 K N -1.279 119.143 120.400 0.037 0.000 2.097 198 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 198 K C 1.972 178.569 176.600 -0.005 0.000 1.050 198 K CA 1.471 57.769 56.287 0.017 0.000 0.938 198 K CB -0.409 32.109 32.500 0.031 0.000 0.718 198 K HN 0.387 nan 8.250 nan 0.000 0.442 199 T N 1.582 116.131 114.554 -0.008 0.000 2.918 199 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 199 T C 1.104 175.774 174.700 -0.050 0.000 1.104 199 T CA 1.277 63.362 62.100 -0.024 0.000 1.114 199 T CB -0.039 68.814 68.868 -0.026 0.000 0.855 199 T HN 0.322 nan 8.240 nan 0.000 0.518 200 Q N 0.192 119.950 119.800 -0.069 0.000 2.155 200 Q HA 0.235 4.575 4.340 -0.000 0.000 0.220 200 Q C -0.172 175.792 176.000 -0.060 0.000 0.819 200 Q CA -0.349 55.404 55.803 -0.084 0.000 1.032 200 Q CB 0.598 29.250 28.738 -0.143 0.000 1.151 200 Q HN 0.340 nan 8.270 nan 0.000 0.487 201 N N 0.860 119.535 118.700 -0.041 0.000 2.735 201 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 201 N C -0.755 174.733 175.510 -0.037 0.000 1.083 201 N CA 0.921 53.952 53.050 -0.033 0.000 0.703 201 N CB -1.560 36.907 38.487 -0.033 0.000 1.005 201 N HN 0.410 nan 8.380 nan 0.000 0.550 202 I N 1.378 121.929 120.570 -0.032 0.000 2.359 202 I HA 0.145 4.315 4.170 -0.000 0.000 0.294 202 I C 1.313 177.419 176.117 -0.018 0.000 0.987 202 I CA -0.393 60.892 61.300 -0.025 0.000 1.225 202 I CB 1.054 39.054 38.000 0.001 0.000 1.366 202 I HN 0.181 nan 8.210 nan 0.000 0.466 203 N N 4.593 123.264 118.700 -0.048 0.000 2.143 203 N HA 0.105 4.845 4.740 -0.000 0.000 0.229 203 N C -0.346 175.110 175.510 -0.091 0.000 1.294 203 N CA -0.435 52.586 53.050 -0.047 0.000 0.883 203 N CB 0.861 39.320 38.487 -0.046 0.000 1.148 203 N HN 0.461 nan 8.380 nan 0.000 0.511 204 K N 1.439 121.744 120.400 -0.160 0.000 2.527 204 K HA 0.359 4.679 4.320 -0.000 0.000 0.240 204 K C -1.678 174.892 176.600 -0.050 0.000 0.989 204 K CA -0.467 55.613 56.287 -0.345 0.000 0.985 204 K CB 1.825 33.804 32.500 -0.868 0.000 1.221 204 K HN 0.035 nan 8.250 nan 0.000 0.458 205 L N 2.833 124.159 121.223 0.170 0.000 2.346 205 L HA 0.470 4.810 4.340 -0.000 0.000 0.276 205 L C -1.161 175.766 176.870 0.096 0.000 1.006 205 L CA -0.793 54.143 54.840 0.160 0.000 0.817 205 L CB 1.978 44.044 42.059 0.011 0.000 1.272 205 L HN 0.223 nan 8.230 nan 0.000 0.421 206 V N 6.309 126.219 119.914 -0.007 0.000 2.328 206 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 206 V C -0.231 175.628 176.094 -0.392 0.000 1.021 206 V CA -0.415 61.715 62.300 -0.284 0.000 0.838 206 V CB 1.340 32.987 31.823 -0.293 0.000 0.999 206 V HN 0.630 nan 8.190 nan 0.000 0.447 207 L N 6.515 127.403 121.223 -0.559 0.000 2.276 207 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 207 L C -1.143 175.427 176.870 -0.500 0.000 1.024 207 L CA -0.438 54.071 54.840 -0.551 0.000 0.826 207 L CB 0.815 42.413 42.059 -0.769 0.000 1.211 207 L HN 0.527 nan 8.230 nan 0.000 0.422 208 Y N 3.379 123.403 120.300 -0.459 0.000 2.313 208 Y HA 0.509 5.059 4.550 -0.000 0.000 0.332 208 Y C 0.628 176.404 175.900 -0.206 0.000 1.071 208 Y CA 0.014 57.867 58.100 -0.412 0.000 1.169 208 Y CB 1.937 39.864 38.460 -0.888 0.000 1.192 208 Y HN 0.497 nan 8.280 nan 0.000 0.487 209 T N 1.234 115.861 114.554 0.122 0.000 2.843 209 T HA 0.285 4.635 4.350 -0.000 0.000 0.302 209 T C 0.241 175.051 174.700 0.183 0.000 1.232 209 T CA -0.771 61.426 62.100 0.162 0.000 1.009 209 T CB 1.039 70.039 68.868 0.220 0.000 1.254 209 T HN 0.630 nan 8.240 nan 0.000 0.504 210 N N 0.948 119.749 118.700 0.169 0.000 2.415 210 N HA 0.067 4.807 4.740 -0.000 0.000 0.176 210 N C 0.633 176.340 175.510 0.328 0.000 1.042 210 N CA 0.225 53.386 53.050 0.186 0.000 0.902 210 N CB 0.124 38.675 38.487 0.105 0.000 0.986 210 N HN 0.474 nan 8.380 nan 0.000 0.447 211 S N 1.925 117.773 115.700 0.246 0.000 2.686 211 S HA 0.105 4.575 4.470 -0.000 0.000 0.324 211 S C 1.443 176.152 174.600 0.181 0.000 1.172 211 S CA -0.410 57.923 58.200 0.222 0.000 1.127 211 S CB -0.140 63.194 63.200 0.224 0.000 1.338 211 S HN 0.002 nan 8.310 nan 0.000 0.547 212 M N 4.131 123.799 119.600 0.112 0.000 2.296 212 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 212 M C 1.478 177.787 176.300 0.015 0.000 1.064 212 M CA 1.067 56.354 55.300 -0.020 0.000 1.109 212 M CB -1.323 31.220 32.600 -0.095 0.000 1.396 212 M HN 0.841 nan 8.290 nan 0.000 0.430 213 F N 1.230 121.204 119.950 0.040 0.000 2.134 213 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 213 F C 2.158 178.049 175.800 0.151 0.000 1.097 213 F CA 1.722 59.821 58.000 0.165 0.000 1.264 213 F CB -0.422 38.737 39.000 0.265 0.000 1.001 213 F HN 0.095 nan 8.300 nan 0.000 0.479 214 T N 1.381 116.027 114.554 0.155 0.000 2.812 214 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 214 T C 2.148 176.679 174.700 -0.283 0.000 1.042 214 T CA 1.732 63.827 62.100 -0.009 0.000 1.140 214 T CB -0.343 68.557 68.868 0.054 0.000 0.870 214 T HN 0.243 nan 8.240 nan 0.000 0.445 215 I N 1.623 122.014 120.570 -0.299 0.000 2.142 215 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 215 I C 2.435 178.156 176.117 -0.660 0.000 1.078 215 I CA 1.026 62.024 61.300 -0.503 0.000 1.343 215 I CB -0.389 37.469 38.000 -0.236 0.000 1.046 215 I HN 0.173 nan 8.210 nan 0.000 0.405 216 N N 1.204 119.467 118.700 -0.729 0.000 2.166 216 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 216 N C 1.839 176.463 175.510 -1.476 0.000 1.019 216 N CA 1.564 53.906 53.050 -1.180 0.000 0.856 216 N CB -0.716 36.831 38.487 -1.566 0.000 0.993 216 N HN 0.451 nan 8.380 nan 0.000 0.426 217 G N 1.324 109.440 108.800 -1.141 0.000 2.484 217 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.215 217 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.215 217 G C 1.547 175.983 174.900 -0.773 0.000 1.219 217 G CA 0.481 45.000 45.100 -0.968 0.000 0.791 217 G HN 0.272 nan 8.290 nan 0.000 0.550 218 I N 1.529 121.816 120.570 -0.472 0.000 2.493 218 I HA -0.024 4.146 4.170 -0.000 0.000 0.254 218 I C 2.561 178.393 176.117 -0.475 0.000 1.160 218 I CA 1.989 63.055 61.300 -0.390 0.000 1.445 218 I CB 0.005 37.710 38.000 -0.491 0.000 1.086 218 I HN 0.291 nan 8.210 nan 0.000 0.433 219 T N -3.572 110.621 114.554 -0.601 0.000 3.134 219 T HA 0.257 4.607 4.350 -0.000 0.000 0.260 219 T C 0.864 175.303 174.700 -0.434 0.000 1.027 219 T CA 0.430 62.256 62.100 -0.456 0.000 0.913 219 T CB -0.482 68.130 68.868 -0.427 0.000 1.046 219 T HN 0.582 nan 8.240 nan 0.000 0.553 220 N N -1.809 116.561 118.700 -0.549 0.000 2.626 220 N HA 0.028 4.768 4.740 -0.000 0.000 0.339 220 N C 0.414 175.605 175.510 -0.532 0.000 0.610 220 N CA -0.022 52.726 53.050 -0.505 0.000 1.434 220 N CB -0.456 37.696 38.487 -0.558 0.000 1.551 220 N HN 0.106 nan 8.380 nan 0.000 1.653 221 W N 2.200 122.997 121.300 -0.839 0.000 2.321 221 W HA -0.065 4.595 4.660 0.000 0.000 0.306 221 W C 2.078 177.608 176.519 -1.648 0.000 1.217 221 W CA 0.662 57.164 57.345 -1.405 0.000 1.257 221 W CB -1.260 27.040 29.460 -1.933 0.000 1.145 221 W HN 0.064 nan 8.180 nan 0.000 0.509 222 V N 0.486 119.808 119.914 -0.987 0.000 2.392 222 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 222 V C 2.441 178.256 176.094 -0.465 0.000 1.059 222 V CA 2.384 64.324 62.300 -0.599 0.000 1.051 222 V CB -1.107 30.578 31.823 -0.231 0.000 0.658 222 V HN 0.268 nan 8.190 nan 0.000 0.455 223 Q N 0.317 119.887 119.800 -0.382 0.000 2.077 223 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 223 Q C 2.248 178.078 176.000 -0.282 0.000 0.989 223 Q CA 2.368 58.014 55.803 -0.261 0.000 0.853 223 Q CB -0.542 28.067 28.738 -0.215 0.000 0.907 223 Q HN 0.624 nan 8.270 nan 0.000 0.418 224 G N -0.154 108.426 108.800 -0.367 0.000 2.404 224 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 224 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 224 G C 0.835 175.556 174.900 -0.299 0.000 1.174 224 G CA 0.582 45.495 45.100 -0.312 0.000 0.780 224 G HN 0.414 nan 8.290 nan 0.000 0.537 225 W N 1.300 122.286 121.300 -0.523 0.000 2.342 225 W HA 0.027 4.687 4.660 -0.000 0.000 0.297 225 W C 2.457 178.384 176.519 -0.987 0.000 1.213 225 W CA 1.026 57.867 57.345 -0.840 0.000 1.251 225 W CB -0.532 28.103 29.460 -1.375 0.000 1.136 225 W HN 0.278 nan 8.180 nan 0.000 0.526 226 K N 0.233 120.288 120.400 -0.574 0.000 2.148 226 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 226 K C 1.599 178.128 176.600 -0.118 0.000 1.050 226 K CA 1.068 57.186 56.287 -0.282 0.000 0.942 226 K CB -0.277 32.169 32.500 -0.090 0.000 0.724 226 K HN 0.061 nan 8.250 nan 0.000 0.446 227 K N 1.063 121.385 120.400 -0.130 0.000 2.458 227 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 227 K C 0.640 177.211 176.600 -0.048 0.000 1.024 227 K CA 0.362 56.608 56.287 -0.068 0.000 1.108 227 K CB 0.168 32.624 32.500 -0.073 0.000 0.846 227 K HN 0.164 nan 8.250 nan 0.000 0.518 228 N N -1.122 117.546 118.700 -0.053 0.000 2.217 228 N HA 0.017 4.757 4.740 -0.000 0.000 0.239 228 N C 0.340 175.865 175.510 0.025 0.000 1.330 228 N CA 0.373 53.416 53.050 -0.012 0.000 0.838 228 N CB 0.665 39.146 38.487 -0.011 0.000 1.287 228 N HN 0.066 nan 8.380 nan 0.000 0.498 229 G N 0.282 109.115 108.800 0.056 0.000 2.182 229 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 229 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 229 G C -0.352 174.699 174.900 0.251 0.000 1.042 229 G CA -0.072 45.122 45.100 0.157 0.000 0.775 229 G HN 0.396 nan 8.290 nan 0.000 0.501 230 W N -2.011 119.315 121.300 0.043 0.000 6.357 230 W HA -0.084 4.575 4.660 -0.000 0.000 0.428 230 W C 0.617 177.039 176.519 -0.162 0.000 1.724 230 W CA 1.071 58.379 57.345 -0.062 0.000 1.048 230 W CB -1.083 28.322 29.460 -0.092 0.000 2.943 230 W HN 0.450 nan 8.180 nan 0.000 1.407 231 K N 0.428 120.826 120.400 -0.004 0.000 2.378 231 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 231 K C 0.490 177.075 176.600 -0.025 0.000 0.931 231 K CA -0.746 55.531 56.287 -0.017 0.000 0.794 231 K CB 1.534 34.047 32.500 0.023 0.000 1.181 231 K HN -0.090 nan 8.250 nan 0.000 0.425 232 T N 0.414 114.930 114.554 -0.065 0.000 2.734 232 T HA -0.040 4.310 4.350 -0.000 0.000 0.314 232 T C 1.389 176.084 174.700 -0.009 0.000 1.057 232 T CA 0.354 62.430 62.100 -0.040 0.000 1.047 232 T CB 0.671 69.503 68.868 -0.060 0.000 0.991 232 T HN 0.618 nan 8.240 nan 0.000 0.540 233 S N 0.625 116.308 115.700 -0.028 0.000 2.440 233 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 233 S C 1.588 176.169 174.600 -0.031 0.000 1.010 233 S CA 1.177 59.351 58.200 -0.043 0.000 0.972 233 S CB -0.307 62.848 63.200 -0.075 0.000 0.774 233 S HN 0.707 nan 8.310 nan 0.000 0.501 234 A N -0.709 122.095 122.820 -0.027 0.000 2.500 234 A HA 0.585 4.905 4.320 -0.000 0.000 0.267 234 A C 1.405 178.979 177.584 -0.016 0.000 1.290 234 A CA 0.517 52.541 52.037 -0.021 0.000 0.928 234 A CB -0.717 18.271 19.000 -0.020 0.000 1.066 234 A HN 1.107 nan 8.150 nan 0.000 0.516 235 G N -0.029 108.762 108.800 -0.014 0.000 2.168 235 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.263 235 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.263 235 G C 0.286 175.179 174.900 -0.011 0.000 0.977 235 G CA 0.856 45.951 45.100 -0.009 0.000 0.659 235 G HN 0.598 nan 8.290 nan 0.000 0.533 236 K N 0.426 120.814 120.400 -0.019 0.000 2.090 236 K HA 0.423 4.743 4.320 -0.000 0.000 0.249 236 K C 0.420 177.001 176.600 -0.032 0.000 0.995 236 K CA -0.685 55.589 56.287 -0.021 0.000 0.914 236 K CB 1.053 33.539 32.500 -0.022 0.000 1.057 236 K HN 0.331 nan 8.250 nan 0.000 0.462 237 E N 1.066 121.251 120.200 -0.025 0.000 2.415 237 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 237 E C -0.568 175.990 176.600 -0.069 0.000 0.995 237 E CA -0.197 56.185 56.400 -0.030 0.000 0.915 237 E CB 0.719 30.407 29.700 -0.021 0.000 0.951 237 E HN 0.146 nan 8.360 nan 0.000 0.449 238 V N 6.038 125.879 119.914 -0.121 0.000 2.458 238 V HA -0.103 4.017 4.120 -0.000 0.000 0.287 238 V C 1.548 177.580 176.094 -0.103 0.000 1.009 238 V CA 0.535 62.689 62.300 -0.244 0.000 1.091 238 V CB 0.149 31.659 31.823 -0.522 0.000 0.960 238 V HN 0.700 nan 8.190 nan 0.000 0.476 239 I N 3.979 124.528 120.570 -0.035 0.000 2.286 239 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 239 I C 1.148 177.301 176.117 0.060 0.000 1.115 239 I CA 1.591 62.903 61.300 0.021 0.000 1.392 239 I CB -0.179 37.849 38.000 0.048 0.000 1.065 239 I HN 0.690 nan 8.210 nan 0.000 0.418 240 N N 0.596 119.393 118.700 0.162 0.000 2.451 240 N HA 0.036 4.776 4.740 -0.000 0.000 0.264 240 N C 1.196 176.837 175.510 0.218 0.000 1.167 240 N CA -0.145 53.032 53.050 0.213 0.000 0.898 240 N CB 0.317 39.023 38.487 0.364 0.000 1.176 240 N HN 0.198 nan 8.380 nan 0.000 0.507 241 K N 1.351 121.757 120.400 0.010 0.000 2.009 241 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 241 K C 1.197 177.648 176.600 -0.248 0.000 1.049 241 K CA 1.423 57.533 56.287 -0.295 0.000 0.929 241 K CB 0.136 32.269 32.500 -0.611 0.000 0.714 241 K HN 0.277 nan 8.250 nan 0.000 0.440 242 E N 0.430 120.538 120.200 -0.155 0.000 2.097 242 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 242 E C 1.754 178.352 176.600 -0.004 0.000 1.000 242 E CA 1.593 57.942 56.400 -0.086 0.000 0.804 242 E CB -0.078 29.599 29.700 -0.038 0.000 0.740 242 E HN 0.460 nan 8.360 nan 0.000 0.454 243 D N 0.252 120.665 120.400 0.021 0.000 2.084 243 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 243 D C 1.843 178.073 176.300 -0.117 0.000 0.985 243 D CA 0.984 54.951 54.000 -0.055 0.000 0.826 243 D CB -0.426 40.306 40.800 -0.114 0.000 0.978 243 D HN 0.145 nan 8.370 nan 0.000 0.456 244 F N 1.182 121.173 119.950 0.070 0.000 2.269 244 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 244 F C 2.492 178.379 175.800 0.146 0.000 1.082 244 F CA 0.337 58.428 58.000 0.152 0.000 1.360 244 F CB -0.553 38.681 39.000 0.390 0.000 1.041 244 F HN -0.188 nan 8.300 nan 0.000 0.512 245 V N -0.230 119.809 119.914 0.208 0.000 2.307 245 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 245 V C 2.585 178.748 176.094 0.115 0.000 1.045 245 V CA 1.800 64.180 62.300 0.133 0.000 1.024 245 V CB -1.227 30.572 31.823 -0.039 0.000 0.651 245 V HN 0.341 nan 8.190 nan 0.000 0.449 246 A N -0.264 122.598 122.820 0.070 0.000 1.933 246 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 246 A C 2.149 179.774 177.584 0.067 0.000 1.175 246 A CA 2.147 54.223 52.037 0.065 0.000 0.628 246 A CB -0.571 18.470 19.000 0.069 0.000 0.814 246 A HN 0.461 nan 8.150 nan 0.000 0.444 247 L N -0.020 121.235 121.223 0.053 0.000 2.056 247 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 247 L C 2.192 179.155 176.870 0.156 0.000 1.078 247 L CA 2.658 57.551 54.840 0.087 0.000 0.749 247 L CB -0.736 41.360 42.059 0.062 0.000 0.901 247 L HN 0.582 nan 8.230 nan 0.000 0.433 248 E N -0.497 119.812 120.200 0.182 0.000 2.077 248 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 248 E C 2.415 179.100 176.600 0.141 0.000 0.989 248 E CA 1.129 57.634 56.400 0.175 0.000 0.800 248 E CB -0.156 29.662 29.700 0.197 0.000 0.746 248 E HN 0.487 nan 8.360 nan 0.000 0.452 249 R N 0.360 120.936 120.500 0.126 0.000 2.091 249 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 249 R C 2.335 178.692 176.300 0.095 0.000 1.136 249 R CA 1.407 57.567 56.100 0.100 0.000 0.959 249 R CB -0.281 30.071 30.300 0.086 0.000 0.856 249 R HN 0.243 nan 8.270 nan 0.000 0.437 250 L N 0.534 121.819 121.223 0.103 0.000 2.141 250 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 250 L C 2.441 179.377 176.870 0.109 0.000 1.094 250 L CA 1.718 56.618 54.840 0.100 0.000 0.763 250 L CB -0.438 41.684 42.059 0.104 0.000 0.908 250 L HN 0.467 nan 8.230 nan 0.000 0.437 251 T N -3.858 110.779 114.554 0.139 0.000 3.072 251 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 251 T C 1.014 175.777 174.700 0.106 0.000 1.127 251 T CA 0.024 62.212 62.100 0.147 0.000 1.107 251 T CB -0.197 68.796 68.868 0.210 0.000 0.910 251 T HN 0.073 nan 8.240 nan 0.000 0.513 252 Q N 1.275 121.129 119.800 0.089 0.000 2.286 252 Q HA 0.377 4.717 4.340 -0.000 0.000 0.290 252 Q C 1.519 177.551 176.000 0.054 0.000 1.049 252 Q CA 1.210 57.054 55.803 0.068 0.000 0.923 252 Q CB 0.299 29.074 28.738 0.062 0.000 1.183 252 Q HN 0.677 nan 8.270 nan 0.000 0.383 253 G N 2.005 110.831 108.800 0.044 0.000 2.179 253 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 253 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 253 G C 0.035 174.950 174.900 0.025 0.000 0.977 253 G CA 0.040 45.158 45.100 0.030 0.000 0.641 253 G HN 0.417 nan 8.290 nan 0.000 0.533 254 M N 0.739 120.362 119.600 0.038 0.000 2.383 254 M HA 0.412 4.892 4.480 -0.000 0.000 0.325 254 M C -0.937 175.387 176.300 0.040 0.000 1.092 254 M CA -0.919 54.399 55.300 0.031 0.000 0.961 254 M CB 1.666 34.290 32.600 0.040 0.000 1.672 254 M HN 0.131 nan 8.290 nan 0.000 0.438 255 D N 4.255 124.672 120.400 0.027 0.000 2.485 255 D HA 0.420 5.060 4.640 -0.000 0.000 0.221 255 D C -0.925 175.442 176.300 0.112 0.000 1.112 255 D CA -0.142 53.900 54.000 0.069 0.000 0.911 255 D CB -0.043 40.785 40.800 0.046 0.000 1.019 255 D HN 0.488 nan 8.370 nan 0.000 0.516 256 I N 2.563 123.170 120.570 0.062 0.000 2.353 256 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 256 I C 0.507 176.560 176.117 -0.106 0.000 0.992 256 I CA -0.658 60.593 61.300 -0.082 0.000 1.268 256 I CB 1.521 39.359 38.000 -0.270 0.000 1.387 256 I HN 0.107 nan 8.210 nan 0.000 0.478 257 Q N 5.853 125.527 119.800 -0.210 0.000 2.466 257 Q HA 0.207 4.547 4.340 -0.000 0.000 0.242 257 Q C -1.535 174.260 176.000 -0.341 0.000 1.046 257 Q CA -0.653 55.012 55.803 -0.230 0.000 0.841 257 Q CB 1.015 29.523 28.738 -0.382 0.000 1.193 257 Q HN 0.460 nan 8.270 nan 0.000 0.508 258 W N 4.060 125.249 121.300 -0.184 0.000 2.368 258 W HA 0.207 4.867 4.660 0.000 0.000 0.316 258 W C 0.236 176.605 176.519 -0.249 0.000 1.375 258 W CA 0.097 57.323 57.345 -0.199 0.000 1.261 258 W CB 0.314 29.689 29.460 -0.140 0.000 1.298 258 W HN 0.338 nan 8.180 nan 0.000 0.539 259 M N 3.158 122.646 119.600 -0.187 0.000 2.602 259 M HA 0.262 4.741 4.480 -0.000 0.000 0.312 259 M C -0.402 175.891 176.300 -0.011 0.000 1.181 259 M CA -0.993 54.169 55.300 -0.231 0.000 0.910 259 M CB 2.422 34.609 32.600 -0.688 0.000 1.723 259 M HN 0.379 nan 8.290 nan 0.000 0.459 260 H N 1.172 120.246 119.070 0.006 0.000 2.473 260 H HA 0.601 5.157 4.556 -0.000 0.000 0.327 260 H C -1.827 173.614 175.328 0.189 0.000 1.105 260 H CA -0.554 55.548 56.048 0.091 0.000 1.280 260 H CB 1.761 31.555 29.762 0.053 0.000 1.450 260 H HN 0.504 nan 8.280 nan 0.000 0.492 261 V N 7.061 126.749 119.914 -0.376 0.000 2.531 261 V HA 0.328 4.447 4.120 -0.000 0.000 0.301 261 V C -2.627 173.119 176.094 -0.581 0.000 1.034 261 V CA -2.282 59.849 62.300 -0.282 0.000 0.865 261 V CB 1.893 33.745 31.823 0.049 0.000 0.995 261 V HN 0.755 nan 8.190 nan 0.000 0.424 262 P HA 0.122 nan 4.420 nan 0.000 0.262 262 P C 0.982 178.216 177.300 -0.109 0.000 1.182 262 P CA 0.745 63.736 63.100 -0.181 0.000 0.761 262 P CB 0.792 32.473 31.700 -0.033 0.000 0.795 263 G N 2.830 111.562 108.800 -0.113 0.000 2.469 263 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 263 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 263 G C 0.811 175.619 174.900 -0.154 0.000 1.136 263 G CA 0.738 45.739 45.100 -0.165 0.000 0.759 263 G HN 0.615 nan 8.290 nan 0.000 0.562 264 H N -0.129 118.958 119.070 0.027 0.000 2.519 264 H HA 0.291 4.847 4.556 -0.000 0.000 0.289 264 H C 1.060 176.392 175.328 0.007 0.000 1.040 264 H CA -0.301 55.757 56.048 0.015 0.000 1.165 264 H CB -0.155 29.619 29.762 0.019 0.000 1.462 264 H HN 0.241 nan 8.280 nan 0.000 0.555 265 S N 0.443 116.197 115.700 0.088 0.000 2.544 265 S HA 0.076 4.546 4.470 -0.000 0.000 0.290 265 S C 1.627 176.257 174.600 0.051 0.000 1.276 265 S CA 0.083 58.322 58.200 0.065 0.000 1.075 265 S CB 0.465 63.697 63.200 0.053 0.000 0.849 265 S HN 0.560 nan 8.310 nan 0.000 0.494 266 G N 4.319 113.148 108.800 0.048 0.000 2.985 266 G HA2 0.089 4.049 3.960 -0.000 0.000 0.209 266 G HA3 0.089 4.049 3.960 -0.000 0.000 0.209 266 G C 0.213 175.110 174.900 -0.006 0.000 1.165 266 G CA -0.512 44.592 45.100 0.008 0.000 0.776 266 G HN 0.739 nan 8.290 nan 0.000 0.541 267 F N 0.929 120.793 119.950 -0.143 0.000 2.572 267 F HA 0.147 4.674 4.527 -0.000 0.000 0.370 267 F C 1.707 177.319 175.800 -0.313 0.000 1.103 267 F CA -0.988 56.884 58.000 -0.213 0.000 1.286 267 F CB 0.780 39.630 39.000 -0.249 0.000 1.105 267 F HN 0.006 nan 8.300 nan 0.000 0.583 268 I N 5.937 125.747 120.570 -1.267 0.000 2.236 268 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 268 I C 2.199 177.525 176.117 -1.319 0.000 1.102 268 I CA 2.180 62.822 61.300 -1.096 0.000 1.365 268 I CB -1.158 36.315 38.000 -0.878 0.000 1.051 268 I HN 0.810 nan 8.210 nan 0.000 0.420 269 G N -0.114 107.566 108.800 -1.867 0.000 2.418 269 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 269 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 269 G C 1.624 175.962 174.900 -0.937 0.000 1.158 269 G CA 0.869 45.029 45.100 -1.566 0.000 0.771 269 G HN 0.563 nan 8.290 nan 0.000 0.545 270 N N 0.314 118.678 118.700 -0.559 0.000 2.142 270 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 270 N C 2.121 177.506 175.510 -0.207 0.000 1.023 270 N CA 1.066 54.018 53.050 -0.163 0.000 0.852 270 N CB -0.073 38.409 38.487 -0.008 0.000 0.998 270 N HN 0.422 nan 8.380 nan 0.000 0.424 271 E N 0.303 120.326 120.200 -0.296 0.000 2.077 271 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 271 E C 1.704 178.156 176.600 -0.247 0.000 0.989 271 E CA 0.736 56.999 56.400 -0.228 0.000 0.800 271 E CB 0.070 29.633 29.700 -0.228 0.000 0.746 271 E HN 0.332 nan 8.360 nan 0.000 0.452 272 E N 0.382 120.330 120.200 -0.421 0.000 2.106 272 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 272 E C 1.970 178.464 176.600 -0.177 0.000 0.984 272 E CA 0.841 57.026 56.400 -0.359 0.000 0.806 272 E CB -0.096 29.180 29.700 -0.707 0.000 0.750 272 E HN 0.214 nan 8.360 nan 0.000 0.458 273 A N 1.612 124.322 122.820 -0.182 0.000 1.898 273 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 273 A C 2.061 179.643 177.584 -0.003 0.000 1.181 273 A CA 1.797 53.826 52.037 -0.013 0.000 0.620 273 A CB -0.456 18.571 19.000 0.046 0.000 0.819 273 A HN 0.245 nan 8.150 nan 0.000 0.442 274 D N -0.527 119.854 120.400 -0.031 0.000 2.117 274 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 274 D C 2.125 178.420 176.300 -0.008 0.000 0.982 274 D CA 1.167 55.163 54.000 -0.007 0.000 0.828 274 D CB -0.278 40.515 40.800 -0.011 0.000 0.967 274 D HN 0.416 nan 8.370 nan 0.000 0.464 275 R N -0.378 120.102 120.500 -0.033 0.000 2.096 275 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 275 R C 2.410 178.712 176.300 0.004 0.000 1.127 275 R CA 0.589 56.676 56.100 -0.021 0.000 0.968 275 R CB -0.160 30.114 30.300 -0.043 0.000 0.861 275 R HN 0.184 nan 8.270 nan 0.000 0.440 276 L N 0.402 121.634 121.223 0.016 0.000 2.056 276 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 276 L C 2.474 179.369 176.870 0.043 0.000 1.078 276 L CA 1.900 56.766 54.840 0.043 0.000 0.749 276 L CB -1.119 40.984 42.059 0.073 0.000 0.901 276 L HN 0.188 nan 8.230 nan 0.000 0.433 277 A N -0.842 122.002 122.820 0.039 0.000 1.883 277 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 277 A C 2.525 180.129 177.584 0.033 0.000 1.186 277 A CA 1.770 53.832 52.037 0.042 0.000 0.624 277 A CB -0.507 18.519 19.000 0.043 0.000 0.822 277 A HN 0.324 nan 8.150 nan 0.000 0.444 278 R N -0.785 119.731 120.500 0.025 0.000 2.096 278 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 278 R C 2.073 178.385 176.300 0.020 0.000 1.127 278 R CA 1.346 57.459 56.100 0.020 0.000 0.968 278 R CB -0.114 30.194 30.300 0.015 0.000 0.861 278 R HN 0.489 nan 8.270 nan 0.000 0.440 279 E N -0.748 119.466 120.200 0.022 0.000 2.106 279 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 279 E C 1.939 178.555 176.600 0.026 0.000 0.984 279 E CA 1.298 57.712 56.400 0.023 0.000 0.806 279 E CB -0.290 29.426 29.700 0.026 0.000 0.750 279 E HN 0.491 nan 8.360 nan 0.000 0.458 280 G N 1.250 110.069 108.800 0.031 0.000 2.418 280 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 280 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 280 G C 1.681 176.596 174.900 0.024 0.000 1.158 280 G CA 1.068 46.187 45.100 0.032 0.000 0.771 280 G HN 0.374 nan 8.290 nan 0.000 0.545 281 A N 0.382 123.216 122.820 0.023 0.000 2.178 281 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 281 A C 2.171 179.763 177.584 0.014 0.000 1.157 281 A CA 1.617 53.664 52.037 0.018 0.000 0.689 281 A CB -0.259 18.751 19.000 0.018 0.000 0.787 281 A HN 0.432 nan 8.150 nan 0.000 0.465 282 K N -0.227 120.182 120.400 0.015 0.000 2.418 282 K HA 0.026 4.346 4.320 -0.000 0.000 0.195 282 K C 0.426 177.032 176.600 0.011 0.000 1.035 282 K CA 0.167 56.461 56.287 0.012 0.000 1.003 282 K CB 0.105 32.612 32.500 0.012 0.000 0.793 282 K HN 0.666 nan 8.250 nan 0.000 0.494 283 Q N 0.999 120.806 119.800 0.013 0.000 2.382 283 Q HA 0.091 4.431 4.340 -0.000 0.000 0.229 283 Q C 0.220 176.225 176.000 0.008 0.000 1.006 283 Q CA -0.373 55.437 55.803 0.012 0.000 0.916 283 Q CB 1.167 29.913 28.738 0.015 0.000 1.235 283 Q HN 0.084 nan 8.270 nan 0.000 0.512 284 S N 0.000 115.704 115.700 0.007 0.000 2.681 284 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 284 S C -0.131 174.471 174.600 0.003 0.000 1.209 284 S CA -0.840 57.362 58.200 0.004 0.000 0.988 284 S CB 1.361 64.564 63.200 0.004 0.000 1.006 284 S HN 0.575 nan 8.310 nan 0.000 0.558 285 E N 0.197 120.396 120.200 -0.001 0.000 2.351 285 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 285 E C 0.500 177.098 176.600 -0.002 0.000 1.188 285 E CA 1.481 57.879 56.400 -0.004 0.000 0.940 285 E CB 0.220 29.916 29.700 -0.008 0.000 1.094 285 E HN 1.126 nan 8.360 nan 0.000 0.474 286 D N 0.000 120.397 120.400 -0.004 0.000 6.856 286 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 286 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 286 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683