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 1n3y_1_A DATA FIRST_RESID 129 DATA SEQUENCE QEQDIVFLID GSGSISSRNF ATMMNFVRAV ISQFQRPSTQ FSLMQFSNKF DATA SEQUENCE QTHFTFEEFR RSSNPLSLLA SVHQLQGFTY TATAIQNVVH RLFHASYGAR DATA SEQUENCE RDAAKILIVI TDGKKEGDSL DYKDVIPMAD AAGIIRYAIG VGLAFQNRNS DATA SEQUENCE WKELNDIASK PSQEHIFKVE DFDALKDIQN QLKEKIFAI 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 129 Q HA 0.000 nan 4.340 nan 0.000 0.214 129 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 129 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 129 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 130 E N 2.144 122.321 120.200 -0.039 0.000 2.392 130 E HA 0.196 4.546 4.350 0.000 0.000 0.264 130 E C -0.481 176.052 176.600 -0.111 0.000 1.024 130 E CA 0.174 56.534 56.400 -0.068 0.000 0.903 130 E CB 0.789 30.448 29.700 -0.068 0.000 0.963 130 E HN 0.301 nan 8.360 nan 0.000 0.432 131 Q N 1.923 121.627 119.800 -0.161 0.000 2.285 131 Q HA 0.290 4.630 4.340 0.000 0.000 0.269 131 Q C -1.483 174.327 176.000 -0.316 0.000 1.030 131 Q CA -0.747 54.920 55.803 -0.225 0.000 0.788 131 Q CB 2.004 30.586 28.738 -0.259 0.000 1.266 131 Q HN 0.347 nan 8.270 nan 0.000 0.438 132 D N 3.123 123.332 120.400 -0.318 0.000 2.441 132 D HA 0.405 5.045 4.640 0.000 0.000 0.231 132 D C -0.691 175.565 176.300 -0.073 0.000 1.073 132 D CA -0.118 53.594 54.000 -0.480 0.000 0.850 132 D CB 1.101 41.429 40.800 -0.788 0.000 1.062 132 D HN 0.394 nan 8.370 nan 0.000 0.524 133 I N 1.910 122.433 120.570 -0.078 0.000 2.362 133 I HA 0.288 4.458 4.170 0.000 0.000 0.289 133 I C -0.113 176.068 176.117 0.105 0.000 0.994 133 I CA -1.022 60.218 61.300 -0.099 0.000 1.158 133 I CB 1.939 39.556 38.000 -0.638 0.000 1.315 133 I HN -0.114 nan 8.210 nan 0.000 0.451 134 V N 6.742 126.713 119.914 0.095 0.000 2.427 134 V HA 0.354 4.474 4.120 0.000 0.000 0.286 134 V C -0.431 175.631 176.094 -0.053 0.000 1.034 134 V CA -0.453 61.810 62.300 -0.062 0.000 0.893 134 V CB 1.591 33.298 31.823 -0.192 0.000 0.982 134 V HN 0.388 nan 8.190 nan 0.000 0.452 135 F N 4.938 124.879 119.950 -0.015 0.000 2.415 135 F HA 0.584 5.111 4.527 0.000 0.000 0.348 135 F C -0.155 175.664 175.800 0.031 0.000 1.119 135 F CA -0.437 57.583 58.000 0.034 0.000 1.069 135 F CB 1.689 40.689 39.000 -0.000 0.000 1.124 135 F HN 0.316 nan 8.300 nan 0.000 0.472 136 L N 7.522 128.918 121.223 0.289 0.000 2.318 136 L HA 0.573 4.913 4.340 0.000 0.000 0.277 136 L C -0.735 176.405 176.870 0.449 0.000 1.008 136 L CA -0.578 54.444 54.840 0.304 0.000 0.846 136 L CB 0.629 42.806 42.059 0.198 0.000 1.220 136 L HN 0.468 nan 8.230 nan 0.000 0.423 137 I N 0.623 121.452 120.570 0.432 0.000 2.441 137 I HA 0.559 4.729 4.170 0.000 0.000 0.295 137 I C -0.464 175.755 176.117 0.170 0.000 0.994 137 I CA -0.808 60.694 61.300 0.336 0.000 1.144 137 I CB 1.653 39.753 38.000 0.167 0.000 1.314 137 I HN 0.512 nan 8.210 nan 0.000 0.445 138 D N 4.291 124.667 120.400 -0.041 0.000 2.389 138 D HA 0.382 5.022 4.640 0.000 0.000 0.247 138 D C 0.784 176.987 176.300 -0.161 0.000 1.128 138 D CA 0.109 53.738 54.000 -0.618 0.000 0.884 138 D CB 1.513 42.126 40.800 -0.312 0.000 1.194 138 D HN 0.848 nan 8.370 nan 0.000 0.441 139 G N 1.840 110.494 108.800 -0.244 0.000 3.969 139 G HA2 0.149 4.109 3.960 0.000 0.000 0.291 139 G HA3 0.149 4.109 3.960 0.000 0.000 0.291 139 G C 0.189 174.983 174.900 -0.177 0.000 1.016 139 G CA 0.026 45.100 45.100 -0.043 0.000 0.819 139 G HN 0.580 nan 8.290 nan 0.000 0.493 140 S N -0.639 114.950 115.700 -0.186 0.000 2.569 140 S HA 0.316 4.786 4.470 0.000 0.000 0.274 140 S C 1.801 176.326 174.600 -0.125 0.000 1.353 140 S CA 0.408 58.514 58.200 -0.157 0.000 1.023 140 S CB 1.442 64.595 63.200 -0.078 0.000 0.876 140 S HN 0.392 nan 8.310 nan 0.000 0.540 141 G N 0.959 109.677 108.800 -0.138 0.000 2.479 141 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 141 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 141 G C 1.562 176.424 174.900 -0.063 0.000 1.115 141 G CA 0.795 45.824 45.100 -0.119 0.000 0.757 141 G HN 1.105 nan 8.290 nan 0.000 0.560 142 S N -0.090 115.599 115.700 -0.018 0.000 2.442 142 S HA 0.096 4.566 4.470 0.000 0.000 0.236 142 S C 1.036 175.647 174.600 0.018 0.000 1.007 142 S CA 0.077 58.289 58.200 0.020 0.000 0.965 142 S CB -0.205 63.033 63.200 0.063 0.000 0.773 142 S HN 0.279 nan 8.310 nan 0.000 0.504 143 I N 3.521 124.086 120.570 -0.008 0.000 2.352 143 I HA 0.177 4.347 4.170 0.000 0.000 0.290 143 I C 0.729 176.779 176.117 -0.111 0.000 1.036 143 I CA -0.516 60.748 61.300 -0.061 0.000 1.336 143 I CB 1.062 39.042 38.000 -0.032 0.000 1.407 143 I HN 0.268 nan 8.210 nan 0.000 0.497 144 S N 3.820 119.437 115.700 -0.137 0.000 2.584 144 S HA 0.113 4.583 4.470 0.000 0.000 0.270 144 S C 1.148 175.680 174.600 -0.113 0.000 1.346 144 S CA -0.597 57.536 58.200 -0.112 0.000 1.018 144 S CB 1.405 64.551 63.200 -0.090 0.000 0.899 144 S HN 0.630 nan 8.310 nan 0.000 0.542 145 S N 1.057 116.706 115.700 -0.086 0.000 2.383 145 S HA -0.143 4.327 4.470 0.000 0.000 0.229 145 S C 1.926 176.508 174.600 -0.030 0.000 1.030 145 S CA 1.348 59.514 58.200 -0.058 0.000 1.002 145 S CB -0.536 62.628 63.200 -0.060 0.000 0.829 145 S HN 0.794 nan 8.310 nan 0.000 0.467 146 R N 1.500 121.965 120.500 -0.058 0.000 2.073 146 R HA -0.067 4.273 4.340 0.000 0.000 0.234 146 R C 1.759 177.995 176.300 -0.107 0.000 1.134 146 R CA 1.519 57.584 56.100 -0.058 0.000 0.952 146 R CB -0.246 30.025 30.300 -0.048 0.000 0.850 146 R HN 0.284 nan 8.270 nan 0.000 0.433 147 N N 0.048 118.619 118.700 -0.214 0.000 2.244 147 N HA -0.169 4.571 4.740 0.000 0.000 0.183 147 N C 1.456 176.647 175.510 -0.531 0.000 1.016 147 N CA 1.017 53.769 53.050 -0.497 0.000 0.866 147 N CB -0.351 37.573 38.487 -0.937 0.000 0.980 147 N HN 0.188 nan 8.380 nan 0.000 0.430 148 F N 1.801 121.486 119.950 -0.441 0.000 2.134 148 F HA -0.073 4.454 4.527 0.000 0.000 0.299 148 F C 2.208 177.903 175.800 -0.175 0.000 1.097 148 F CA 1.200 59.026 58.000 -0.292 0.000 1.264 148 F CB -0.288 38.584 39.000 -0.212 0.000 1.001 148 F HN 0.019 nan 8.300 nan 0.000 0.479 149 A N -0.658 122.154 122.820 -0.013 0.000 1.902 149 A HA -0.179 4.141 4.320 0.000 0.000 0.217 149 A C 2.187 179.708 177.584 -0.104 0.000 1.181 149 A CA 2.272 54.276 52.037 -0.055 0.000 0.623 149 A CB -1.418 17.574 19.000 -0.013 0.000 0.818 149 A HN 0.418 nan 8.150 nan 0.000 0.443 150 T N -0.331 114.173 114.554 -0.083 0.000 2.746 150 T HA -0.177 4.173 4.350 0.000 0.000 0.267 150 T C 1.926 176.634 174.700 0.013 0.000 1.039 150 T CA 1.697 63.787 62.100 -0.017 0.000 1.142 150 T CB -0.289 68.598 68.868 0.032 0.000 0.866 150 T HN 0.546 nan 8.240 nan 0.000 0.444 151 M N 0.305 119.888 119.600 -0.029 0.000 2.117 151 M HA -0.083 4.397 4.480 0.000 0.000 0.262 151 M C 1.940 178.180 176.300 -0.100 0.000 1.065 151 M CA 1.518 56.830 55.300 0.020 0.000 1.114 151 M CB -0.164 32.423 32.600 -0.021 0.000 1.361 151 M HN 0.101 nan 8.290 nan 0.000 0.408 152 M N 0.284 119.709 119.600 -0.291 0.000 2.229 152 M HA -0.151 4.329 4.480 0.000 0.000 0.264 152 M C 1.583 177.777 176.300 -0.177 0.000 1.063 152 M CA 1.697 56.820 55.300 -0.295 0.000 1.114 152 M CB -1.850 30.550 32.600 -0.334 0.000 1.387 152 M HN 0.463 nan 8.290 nan 0.000 0.420 153 N N -0.451 118.190 118.700 -0.098 0.000 2.166 153 N HA -0.173 4.567 4.740 0.000 0.000 0.186 153 N C 1.590 177.082 175.510 -0.030 0.000 1.019 153 N CA 0.850 53.865 53.050 -0.057 0.000 0.856 153 N CB -0.174 38.303 38.487 -0.017 0.000 0.993 153 N HN 0.182 nan 8.380 nan 0.000 0.426 154 F N 1.733 121.601 119.950 -0.136 0.000 2.113 154 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 154 F C 2.016 177.695 175.800 -0.201 0.000 1.103 154 F CA 0.892 58.818 58.000 -0.123 0.000 1.248 154 F CB -0.490 38.457 39.000 -0.088 0.000 0.999 154 F HN -0.240 nan 8.300 nan 0.000 0.475 155 V N 1.413 121.094 119.914 -0.389 0.000 2.287 155 V HA -0.320 3.800 4.120 0.000 0.000 0.248 155 V C 2.547 178.266 176.094 -0.624 0.000 1.053 155 V CA 2.369 64.183 62.300 -0.810 0.000 1.027 155 V CB -0.738 30.599 31.823 -0.810 0.000 0.646 155 V HN 0.300 nan 8.190 nan 0.000 0.447 156 R N 0.137 120.412 120.500 -0.375 0.000 2.091 156 R HA -0.143 4.197 4.340 0.000 0.000 0.238 156 R C 2.440 178.609 176.300 -0.219 0.000 1.136 156 R CA 1.521 57.468 56.100 -0.255 0.000 0.959 156 R CB -0.652 29.550 30.300 -0.163 0.000 0.856 156 R HN 0.545 nan 8.270 nan 0.000 0.437 157 A N 0.768 123.456 122.820 -0.220 0.000 1.902 157 A HA -0.109 4.211 4.320 0.000 0.000 0.217 157 A C 2.392 179.877 177.584 -0.165 0.000 1.181 157 A CA 1.397 53.338 52.037 -0.159 0.000 0.623 157 A CB -0.500 18.427 19.000 -0.123 0.000 0.818 157 A HN 0.113 nan 8.150 nan 0.000 0.443 158 V N 0.285 120.015 119.914 -0.305 0.000 2.307 158 V HA -0.258 3.862 4.120 0.000 0.000 0.245 158 V C 2.418 178.563 176.094 0.086 0.000 1.045 158 V CA 1.963 64.186 62.300 -0.128 0.000 1.024 158 V CB -0.705 30.986 31.823 -0.221 0.000 0.651 158 V HN 0.569 nan 8.190 nan 0.000 0.449 159 I N 1.307 121.760 120.570 -0.196 0.000 2.264 159 I HA -0.245 3.925 4.170 0.000 0.000 0.248 159 I C 2.581 178.757 176.117 0.099 0.000 1.111 159 I CA 1.904 63.005 61.300 -0.332 0.000 1.382 159 I CB -0.495 37.130 38.000 -0.625 0.000 1.060 159 I HN 0.507 nan 8.210 nan 0.000 0.418 160 S N 0.124 115.850 115.700 0.044 0.000 2.507 160 S HA -0.144 4.326 4.470 0.000 0.000 0.235 160 S C 1.720 176.395 174.600 0.125 0.000 0.988 160 S CA 0.639 58.888 58.200 0.082 0.000 0.944 160 S CB -0.174 63.032 63.200 0.011 0.000 0.762 160 S HN 0.431 nan 8.310 nan 0.000 0.526 161 Q N -0.061 119.839 119.800 0.166 0.000 2.425 161 Q HA 0.359 4.699 4.340 0.000 0.000 0.204 161 Q C -0.560 175.425 176.000 -0.026 0.000 0.933 161 Q CA 0.310 56.137 55.803 0.040 0.000 0.939 161 Q CB -0.086 28.620 28.738 -0.053 0.000 1.044 161 Q HN 0.624 nan 8.270 nan 0.000 0.513 162 F N 0.165 120.267 119.950 0.254 0.000 2.541 162 F HA 0.424 4.951 4.527 0.000 0.000 0.331 162 F C 0.425 176.374 175.800 0.248 0.000 1.057 162 F CA -0.884 57.274 58.000 0.262 0.000 0.975 162 F CB 1.257 40.435 39.000 0.297 0.000 1.246 162 F HN -0.294 nan 8.300 nan 0.000 0.484 163 Q N 0.805 120.845 119.800 0.400 0.000 2.375 163 Q HA 0.521 4.861 4.340 0.000 0.000 0.271 163 Q C -0.926 175.230 176.000 0.260 0.000 1.074 163 Q CA -1.110 54.862 55.803 0.282 0.000 0.808 163 Q CB 3.066 31.920 28.738 0.193 0.000 1.327 163 Q HN 0.526 nan 8.270 nan 0.000 0.441 164 R N 1.483 122.123 120.500 0.232 0.000 2.528 164 R HA 0.250 4.590 4.340 0.000 0.000 0.271 164 R C -1.430 174.946 176.300 0.127 0.000 1.056 164 R CA -1.362 54.857 56.100 0.198 0.000 1.117 164 R CB 0.405 30.817 30.300 0.186 0.000 1.085 164 R HN 0.466 nan 8.270 nan 0.000 0.530 165 P HA -0.017 nan 4.420 nan 0.000 0.255 165 P C 0.689 178.035 177.300 0.077 0.000 1.248 165 P CA 0.436 63.594 63.100 0.098 0.000 0.807 165 P CB 0.434 32.176 31.700 0.069 0.000 1.150 166 S N -0.147 115.597 115.700 0.073 0.000 2.359 166 S HA -0.062 4.408 4.470 0.000 0.000 0.224 166 S C 1.033 175.632 174.600 -0.002 0.000 1.035 166 S CA 1.018 59.241 58.200 0.038 0.000 1.018 166 S CB -1.576 61.657 63.200 0.056 0.000 0.876 166 S HN 0.153 nan 8.310 nan 0.000 0.448 167 T N 3.001 117.573 114.554 0.031 0.000 2.794 167 T HA 0.586 4.936 4.350 0.000 0.000 0.280 167 T C -0.777 173.904 174.700 -0.032 0.000 0.987 167 T CA -0.691 61.349 62.100 -0.099 0.000 0.993 167 T CB 1.527 70.336 68.868 -0.098 0.000 0.939 167 T HN 0.255 nan 8.240 nan 0.000 0.449 168 Q N 1.857 121.536 119.800 -0.201 0.000 2.413 168 Q HA 0.604 4.944 4.340 0.000 0.000 0.276 168 Q C -1.318 174.505 176.000 -0.295 0.000 1.099 168 Q CA -0.623 55.193 55.803 0.021 0.000 0.814 168 Q CB 2.625 31.488 28.738 0.207 0.000 1.379 168 Q HN 0.584 nan 8.270 nan 0.000 0.436 169 F N -0.059 119.632 119.950 -0.432 0.000 2.579 169 F HA 0.603 5.130 4.527 -0.000 0.000 0.324 169 F C 0.282 175.919 175.800 -0.272 0.000 1.058 169 F CA -0.650 57.127 58.000 -0.372 0.000 0.944 169 F CB 2.351 40.914 39.000 -0.729 0.000 1.245 169 F HN 0.373 nan 8.300 nan 0.000 0.477 170 S N 1.891 117.414 115.700 -0.294 0.000 2.546 170 S HA 0.772 5.242 4.470 0.000 0.000 0.274 170 S C -2.193 171.997 174.600 -0.682 0.000 1.121 170 S CA -0.505 57.255 58.200 -0.734 0.000 0.887 170 S CB 1.445 63.762 63.200 -1.471 0.000 1.094 170 S HN 0.606 nan 8.310 nan 0.000 0.474 171 L N 4.937 125.512 121.223 -1.080 0.000 2.381 171 L HA 0.757 5.097 4.340 0.000 0.000 0.274 171 L C -0.923 175.777 176.870 -0.284 0.000 0.988 171 L CA -0.284 54.177 54.840 -0.632 0.000 0.824 171 L CB 1.611 43.167 42.059 -0.839 0.000 1.263 171 L HN 0.905 nan 8.230 nan 0.000 0.410 172 M N 4.288 123.857 119.600 -0.052 0.000 2.465 172 M HA 0.482 4.962 4.480 0.000 0.000 0.316 172 M C -1.425 175.023 176.300 0.247 0.000 1.121 172 M CA -0.433 54.908 55.300 0.069 0.000 0.934 172 M CB 1.855 34.484 32.600 0.050 0.000 1.692 172 M HN 0.802 nan 8.290 nan 0.000 0.444 173 Q N 4.352 124.331 119.800 0.298 0.000 2.309 173 Q HA 0.638 4.978 4.340 0.000 0.000 0.264 173 Q C -1.998 174.210 176.000 0.346 0.000 1.008 173 Q CA -0.684 55.330 55.803 0.351 0.000 0.853 173 Q CB 1.854 30.862 28.738 0.450 0.000 1.314 173 Q HN 0.684 nan 8.270 nan 0.000 0.448 174 F N 0.902 120.952 119.950 0.167 0.000 2.599 174 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 174 F C -0.470 175.314 175.800 -0.028 0.000 1.076 174 F CA -0.347 57.702 58.000 0.081 0.000 0.937 174 F CB 1.596 40.778 39.000 0.303 0.000 1.282 174 F HN 0.641 nan 8.300 nan 0.000 0.460 175 S N 0.163 115.723 115.700 -0.233 0.000 4.135 175 S HA 0.227 4.697 4.470 0.000 0.000 0.190 175 S C 0.116 174.492 174.600 -0.373 0.000 1.236 175 S CA 0.059 58.065 58.200 -0.324 0.000 1.194 175 S CB -0.145 62.843 63.200 -0.353 0.000 1.975 175 S HN 0.799 nan 8.310 nan 0.000 0.727 176 N N 1.263 119.621 118.700 -0.570 0.000 2.299 176 N HA 0.222 4.962 4.740 0.000 0.000 0.187 176 N C -0.253 174.875 175.510 -0.637 0.000 1.099 176 N CA -0.032 52.572 53.050 -0.743 0.000 0.867 176 N CB 0.148 38.286 38.487 -0.582 0.000 0.974 176 N HN 0.201 nan 8.380 nan 0.000 0.477 177 K N 0.567 120.514 120.400 -0.756 0.000 2.306 177 K HA 0.493 4.813 4.320 0.000 0.000 0.236 177 K C -1.038 174.917 176.600 -1.075 0.000 1.013 177 K CA -0.556 55.293 56.287 -0.730 0.000 0.857 177 K CB 1.095 33.408 32.500 -0.311 0.000 1.214 177 K HN -0.066 nan 8.250 nan 0.000 0.449 178 F N 0.318 120.312 119.950 0.074 0.000 2.561 178 F HA 0.371 4.898 4.527 -0.000 0.000 0.313 178 F C 0.013 175.821 175.800 0.013 0.000 1.126 178 F CA -0.754 57.296 58.000 0.083 0.000 0.918 178 F CB 2.209 41.265 39.000 0.092 0.000 1.199 178 F HN 0.260 nan 8.300 nan 0.000 0.444 179 Q N 1.595 121.455 119.800 0.101 0.000 2.285 179 Q HA 0.463 4.803 4.340 0.000 0.000 0.269 179 Q C -1.479 174.407 176.000 -0.191 0.000 1.030 179 Q CA -0.561 55.189 55.803 -0.089 0.000 0.788 179 Q CB 2.158 30.752 28.738 -0.240 0.000 1.266 179 Q HN 0.719 nan 8.270 nan 0.000 0.438 180 T N 4.439 118.910 114.554 -0.137 0.000 2.747 180 T HA 0.193 4.543 4.350 0.000 0.000 0.301 180 T C 0.596 175.191 174.700 -0.175 0.000 0.952 180 T CA -0.378 61.651 62.100 -0.119 0.000 0.983 180 T CB 0.306 69.176 68.868 0.002 0.000 0.930 180 T HN 0.521 nan 8.240 nan 0.000 0.494 181 H N 2.660 121.713 119.070 -0.028 0.000 2.395 181 H HA 0.123 4.679 4.556 -0.000 0.000 0.299 181 H C 0.382 175.822 175.328 0.187 0.000 1.070 181 H CA 0.963 57.050 56.048 0.064 0.000 1.356 181 H CB 0.239 30.042 29.762 0.069 0.000 1.401 181 H HN 0.684 nan 8.280 nan 0.000 0.524 182 F N -1.028 119.003 119.950 0.134 0.000 2.672 182 F HA 0.408 4.935 4.527 -0.000 0.000 0.311 182 F C -0.276 175.531 175.800 0.012 0.000 1.113 182 F CA -1.292 56.761 58.000 0.088 0.000 0.996 182 F CB 0.800 39.886 39.000 0.144 0.000 1.286 182 F HN -0.170 nan 8.300 nan 0.000 0.441 183 T N -1.221 113.463 114.554 0.217 0.000 2.862 183 T HA 0.421 4.771 4.350 0.000 0.000 0.276 183 T C 0.510 175.324 174.700 0.190 0.000 0.974 183 T CA -0.337 61.812 62.100 0.082 0.000 0.966 183 T CB 0.833 69.751 68.868 0.084 0.000 1.072 183 T HN 0.505 nan 8.240 nan 0.000 0.538 184 F N 0.400 120.500 119.950 0.250 0.000 2.171 184 F HA 0.064 4.591 4.527 0.000 0.000 0.300 184 F C 2.630 178.588 175.800 0.264 0.000 1.090 184 F CA 1.446 59.596 58.000 0.250 0.000 1.293 184 F CB -0.790 38.303 39.000 0.155 0.000 1.013 184 F HN 0.661 nan 8.300 nan 0.000 0.486 185 E N 0.790 121.214 120.200 0.373 0.000 2.077 185 E HA -0.197 4.153 4.350 0.000 0.000 0.193 185 E C 1.899 178.623 176.600 0.207 0.000 0.989 185 E CA 1.709 58.255 56.400 0.243 0.000 0.800 185 E CB -0.301 29.493 29.700 0.157 0.000 0.746 185 E HN 0.481 nan 8.360 nan 0.000 0.452 186 E N -0.919 119.410 120.200 0.215 0.000 2.106 186 E HA -0.148 4.202 4.350 0.000 0.000 0.192 186 E C 1.887 178.584 176.600 0.161 0.000 0.984 186 E CA 0.937 57.437 56.400 0.166 0.000 0.806 186 E CB -0.304 29.508 29.700 0.186 0.000 0.750 186 E HN 0.295 nan 8.360 nan 0.000 0.458 187 F N 1.913 121.937 119.950 0.124 0.000 2.146 187 F HA -0.142 4.385 4.527 0.000 0.000 0.298 187 F C 2.515 178.367 175.800 0.087 0.000 1.096 187 F CA 1.521 59.556 58.000 0.060 0.000 1.275 187 F CB 0.039 39.179 39.000 0.232 0.000 1.008 187 F HN -0.209 nan 8.300 nan 0.000 0.480 188 R N 0.971 121.652 120.500 0.303 0.000 2.081 188 R HA -0.188 4.152 4.340 0.000 0.000 0.235 188 R C 2.383 178.713 176.300 0.049 0.000 1.131 188 R CA 1.944 58.154 56.100 0.182 0.000 0.960 188 R CB -0.404 30.023 30.300 0.211 0.000 0.856 188 R HN 0.413 nan 8.270 nan 0.000 0.436 189 R N -0.075 120.450 120.500 0.042 0.000 2.275 189 R HA 0.099 4.439 4.340 0.000 0.000 0.199 189 R C 0.637 176.910 176.300 -0.045 0.000 0.989 189 R CA 0.460 56.563 56.100 0.006 0.000 1.016 189 R CB -0.145 30.170 30.300 0.024 0.000 0.918 189 R HN -0.048 nan 8.270 nan 0.000 0.473 190 S N 1.237 116.876 115.700 -0.102 0.000 2.549 190 S HA 0.010 4.480 4.470 0.000 0.000 0.286 190 S C 1.091 175.601 174.600 -0.151 0.000 1.314 190 S CA -0.070 58.040 58.200 -0.151 0.000 1.062 190 S CB 1.119 64.163 63.200 -0.260 0.000 0.865 190 S HN 0.516 nan 8.310 nan 0.000 0.498 191 S N 3.268 118.901 115.700 -0.112 0.000 2.527 191 S HA 0.106 4.576 4.470 0.000 0.000 0.222 191 S C 0.458 174.992 174.600 -0.111 0.000 0.985 191 S CA 0.122 58.267 58.200 -0.092 0.000 0.921 191 S CB -0.321 62.843 63.200 -0.061 0.000 0.772 191 S HN 0.736 nan 8.310 nan 0.000 0.529 192 N N 1.394 120.006 118.700 -0.147 0.000 2.751 192 N HA 0.319 5.059 4.740 0.000 0.000 0.234 192 N C -2.142 173.234 175.510 -0.223 0.000 1.403 192 N CA -1.672 51.287 53.050 -0.152 0.000 0.747 192 N CB 1.346 39.771 38.487 -0.104 0.000 1.326 192 N HN -0.084 nan 8.380 nan 0.000 0.532 193 P HA -0.205 nan 4.420 nan 0.000 0.215 193 P C 1.413 178.512 177.300 -0.335 0.000 1.157 193 P CA 1.050 63.817 63.100 -0.556 0.000 0.874 193 P CB 0.499 31.558 31.700 -1.068 0.000 0.790 194 L N 0.376 121.482 121.223 -0.195 0.000 2.261 194 L HA -0.151 4.189 4.340 0.000 0.000 0.216 194 L C 2.832 179.629 176.870 -0.122 0.000 1.114 194 L CA 1.862 56.633 54.840 -0.116 0.000 0.777 194 L CB -1.028 40.983 42.059 -0.080 0.000 0.910 194 L HN 0.171 nan 8.230 nan 0.000 0.440 195 S N -0.297 115.322 115.700 -0.135 0.000 2.453 195 S HA -0.100 4.370 4.470 0.000 0.000 0.231 195 S C 1.793 176.332 174.600 -0.102 0.000 1.005 195 S CA 0.520 58.659 58.200 -0.102 0.000 0.949 195 S CB -0.456 62.690 63.200 -0.091 0.000 0.774 195 S HN 0.437 nan 8.310 nan 0.000 0.510 196 L N 0.634 121.753 121.223 -0.173 0.000 2.549 196 L HA 0.100 4.440 4.340 0.000 0.000 0.229 196 L C 1.449 178.306 176.870 -0.022 0.000 1.158 196 L CA 0.392 55.130 54.840 -0.169 0.000 0.842 196 L CB -0.324 41.425 42.059 -0.516 0.000 0.952 196 L HN 0.353 nan 8.230 nan 0.000 0.452 197 L N -1.153 120.048 121.223 -0.037 0.000 2.640 197 L HA 0.176 4.516 4.340 0.000 0.000 0.230 197 L C 2.389 179.230 176.870 -0.048 0.000 1.123 197 L CA 0.627 55.472 54.840 0.008 0.000 0.900 197 L CB -0.886 41.154 42.059 -0.031 0.000 1.146 197 L HN 0.125 nan 8.230 nan 0.000 0.484 198 A N -0.790 122.002 122.820 -0.046 0.000 1.929 198 A HA -0.071 4.249 4.320 0.000 0.000 0.216 198 A C 1.923 179.467 177.584 -0.068 0.000 1.176 198 A CA 1.195 53.198 52.037 -0.056 0.000 0.628 198 A CB -0.113 18.861 19.000 -0.043 0.000 0.816 198 A HN 0.253 nan 8.150 nan 0.000 0.444 199 S N 0.376 116.057 115.700 -0.032 0.000 2.489 199 S HA 0.420 4.890 4.470 0.000 0.000 0.237 199 S C -0.567 174.007 174.600 -0.044 0.000 1.220 199 S CA -0.410 57.773 58.200 -0.029 0.000 1.231 199 S CB -0.586 62.679 63.200 0.108 0.000 0.900 199 S HN 0.102 nan 8.310 nan 0.000 0.492 200 V N 3.736 123.548 119.914 -0.170 0.000 2.348 200 V HA 0.387 4.507 4.120 0.000 0.000 0.270 200 V C -0.442 175.557 176.094 -0.159 0.000 1.037 200 V CA -0.620 61.562 62.300 -0.196 0.000 0.872 200 V CB 0.371 32.007 31.823 -0.312 0.000 1.002 200 V HN 0.565 nan 8.190 nan 0.000 0.464 201 H N 2.469 121.573 119.070 0.058 0.000 2.458 201 H HA 0.396 4.952 4.556 0.000 0.000 0.330 201 H C 0.148 175.379 175.328 -0.162 0.000 1.111 201 H CA -0.392 55.639 56.048 -0.028 0.000 1.245 201 H CB 0.958 30.704 29.762 -0.026 0.000 1.456 201 H HN 0.655 nan 8.280 nan 0.000 0.488 202 Q N 2.600 122.115 119.800 -0.475 0.000 2.330 202 Q HA 0.019 4.359 4.340 0.000 0.000 0.279 202 Q C 0.370 176.156 176.000 -0.356 0.000 1.024 202 Q CA -0.087 55.202 55.803 -0.858 0.000 0.900 202 Q CB 0.645 28.593 28.738 -1.317 0.000 1.221 202 Q HN 0.752 nan 8.270 nan 0.000 0.396 203 L N 2.308 123.375 121.223 -0.261 0.000 2.131 203 L HA -0.089 4.251 4.340 0.000 0.000 0.206 203 L C 0.403 177.134 176.870 -0.233 0.000 1.087 203 L CA 0.409 55.137 54.840 -0.187 0.000 0.767 203 L CB -0.109 41.858 42.059 -0.154 0.000 0.917 203 L HN 0.777 nan 8.230 nan 0.000 0.441 204 Q N -1.337 118.301 119.800 -0.270 0.000 0.361 204 Q HA -0.096 4.244 4.340 0.000 0.000 0.241 204 Q C 0.175 175.989 176.000 -0.310 0.000 1.096 204 Q CA 1.106 56.750 55.803 -0.264 0.000 0.205 204 Q CB -1.442 27.154 28.738 -0.236 0.000 5.642 204 Q HN 0.498 nan 8.270 nan 0.000 0.291 205 G N -1.113 107.470 108.800 -0.362 0.000 2.428 205 G HA2 -0.009 3.951 3.960 0.000 0.000 0.202 205 G HA3 -0.009 3.951 3.960 0.000 0.000 0.202 205 G C -0.512 174.089 174.900 -0.497 0.000 1.247 205 G CA -0.294 44.459 45.100 -0.579 0.000 1.020 205 G HN 0.450 nan 8.290 nan 0.000 0.529 206 F N -0.141 119.645 119.950 -0.274 0.000 2.190 206 F HA 0.648 5.175 4.527 -0.000 0.000 0.286 206 F C 1.320 176.975 175.800 -0.241 0.000 1.025 206 F CA 0.061 57.906 58.000 -0.259 0.000 1.135 206 F CB 1.070 39.848 39.000 -0.369 0.000 1.748 206 F HN 0.338 nan 8.300 nan 0.000 0.542 207 T N 0.350 114.995 114.554 0.152 0.000 3.141 207 T HA 0.226 4.576 4.350 0.000 0.000 0.377 207 T C -1.349 173.684 174.700 0.555 0.000 1.258 207 T CA -0.352 61.923 62.100 0.292 0.000 1.263 207 T CB -0.338 68.711 68.868 0.301 0.000 1.066 207 T HN 0.187 nan 8.240 nan 0.000 0.546 208 Y N 2.184 122.771 120.300 0.478 0.000 2.817 208 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 208 Y C 1.925 178.001 175.900 0.293 0.000 1.281 208 Y CA -1.625 56.689 58.100 0.356 0.000 1.564 208 Y CB -0.846 37.846 38.460 0.387 0.000 1.628 208 Y HN 0.474 nan 8.280 nan 0.000 0.489 209 T N -0.513 114.256 114.554 0.357 0.000 2.759 209 T HA -0.226 4.124 4.350 0.000 0.000 0.269 209 T C 2.181 176.856 174.700 -0.041 0.000 1.042 209 T CA 1.613 63.712 62.100 -0.002 0.000 1.140 209 T CB 0.098 69.130 68.868 0.272 0.000 0.864 209 T HN 0.583 nan 8.240 nan 0.000 0.455 210 A N 1.492 124.263 122.820 -0.080 0.000 1.873 210 A HA -0.101 4.219 4.320 0.000 0.000 0.215 210 A C 2.598 180.132 177.584 -0.083 0.000 1.186 210 A CA 1.957 53.903 52.037 -0.153 0.000 0.616 210 A CB -1.281 17.488 19.000 -0.386 0.000 0.823 210 A HN 0.447 nan 8.150 nan 0.000 0.442 211 T N 0.252 114.779 114.554 -0.045 0.000 2.788 211 T HA 0.012 4.362 4.350 0.000 0.000 0.268 211 T C 2.166 176.713 174.700 -0.256 0.000 1.044 211 T CA 1.411 63.449 62.100 -0.103 0.000 1.139 211 T CB -0.387 68.502 68.868 0.036 0.000 0.867 211 T HN 0.582 nan 8.240 nan 0.000 0.454 212 A N 1.222 123.984 122.820 -0.096 0.000 1.877 212 A HA -0.018 4.302 4.320 0.000 0.000 0.216 212 A C 2.254 179.718 177.584 -0.199 0.000 1.186 212 A CA 1.196 53.137 52.037 -0.161 0.000 0.620 212 A CB -0.742 18.025 19.000 -0.389 0.000 0.822 212 A HN 0.519 nan 8.150 nan 0.000 0.443 213 I N -0.490 119.988 120.570 -0.154 0.000 2.226 213 I HA -0.314 3.856 4.170 0.000 0.000 0.245 213 I C 2.809 178.907 176.117 -0.033 0.000 1.100 213 I CA 1.805 63.068 61.300 -0.062 0.000 1.374 213 I CB -0.341 37.669 38.000 0.016 0.000 1.057 213 I HN 0.575 nan 8.210 nan 0.000 0.413 214 Q N 1.162 120.932 119.800 -0.051 0.000 2.096 214 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 214 Q C 1.944 177.938 176.000 -0.011 0.000 0.982 214 Q CA 1.808 57.616 55.803 0.009 0.000 0.850 214 Q CB -0.012 28.672 28.738 -0.091 0.000 0.901 214 Q HN 0.466 nan 8.270 nan 0.000 0.422 215 N N -0.139 118.450 118.700 -0.185 0.000 2.166 215 N HA -0.127 4.613 4.740 0.000 0.000 0.186 215 N C 1.813 177.228 175.510 -0.158 0.000 1.019 215 N CA 1.331 54.251 53.050 -0.217 0.000 0.856 215 N CB -0.220 38.022 38.487 -0.408 0.000 0.993 215 N HN 0.123 nan 8.380 nan 0.000 0.426 216 V N 0.790 120.625 119.914 -0.131 0.000 2.270 216 V HA -0.140 3.980 4.120 0.000 0.000 0.245 216 V C 2.439 178.461 176.094 -0.121 0.000 1.043 216 V CA 1.092 63.299 62.300 -0.155 0.000 1.014 216 V CB -0.516 31.249 31.823 -0.096 0.000 0.645 216 V HN 0.038 nan 8.190 nan 0.000 0.447 217 V N -0.266 119.645 119.914 -0.006 0.000 2.469 217 V HA -0.249 3.871 4.120 0.000 0.000 0.251 217 V C 1.986 177.954 176.094 -0.210 0.000 1.064 217 V CA 1.824 64.122 62.300 -0.003 0.000 1.066 217 V CB -0.892 30.905 31.823 -0.043 0.000 0.667 217 V HN 0.664 nan 8.190 nan 0.000 0.461 218 H N -0.991 118.000 119.070 -0.131 0.000 2.517 218 H HA 0.293 4.849 4.556 0.000 0.000 0.282 218 H C 1.696 176.738 175.328 -0.477 0.000 1.023 218 H CA 0.203 56.150 56.048 -0.168 0.000 1.169 218 H CB 0.639 30.353 29.762 -0.081 0.000 1.454 218 H HN 0.454 nan 8.280 nan 0.000 0.556 219 R N -0.882 119.251 120.500 -0.612 0.000 3.718 219 R HA 0.160 4.500 4.340 0.000 0.000 0.136 219 R C 1.849 177.409 176.300 -1.234 0.000 0.698 219 R CA -0.181 55.313 56.100 -1.009 0.000 1.110 219 R CB 0.222 30.170 30.300 -0.586 0.000 1.594 219 R HN -0.008 nan 8.270 nan 0.000 0.490 220 L N 0.965 121.684 121.223 -0.839 0.000 2.261 220 L HA -0.055 4.285 4.340 0.000 0.000 0.216 220 L C 1.028 177.641 176.870 -0.429 0.000 1.114 220 L CA 1.363 55.769 54.840 -0.723 0.000 0.777 220 L CB -0.160 41.503 42.059 -0.661 0.000 0.910 220 L HN 0.117 nan 8.230 nan 0.000 0.440 221 F N -2.277 117.591 119.950 -0.137 0.000 2.660 221 F HA 0.161 4.688 4.527 0.000 0.000 0.302 221 F C 1.071 176.927 175.800 0.093 0.000 1.103 221 F CA -0.648 57.382 58.000 0.051 0.000 1.340 221 F CB -0.437 38.556 39.000 -0.013 0.000 1.048 221 F HN -0.007 nan 8.300 nan 0.000 0.551 222 H N -0.251 118.870 119.070 0.084 0.000 2.690 222 H HA 0.279 4.835 4.556 -0.000 0.000 0.365 222 H C 1.429 176.870 175.328 0.189 0.000 1.142 222 H CA -0.133 55.976 56.048 0.102 0.000 1.417 222 H CB 0.896 30.697 29.762 0.065 0.000 1.446 222 H HN 0.150 nan 8.280 nan 0.000 0.599 223 A N 2.040 125.013 122.820 0.254 0.000 1.972 223 A HA -0.188 4.132 4.320 0.000 0.000 0.219 223 A C 2.272 179.990 177.584 0.224 0.000 1.169 223 A CA 1.764 53.913 52.037 0.186 0.000 0.635 223 A CB -0.740 18.320 19.000 0.101 0.000 0.810 223 A HN 0.717 nan 8.150 nan 0.000 0.446 224 S N -2.032 113.830 115.700 0.271 0.000 2.474 224 S HA -0.105 4.365 4.470 0.000 0.000 0.235 224 S C 1.357 176.133 174.600 0.295 0.000 0.997 224 S CA 1.017 59.370 58.200 0.256 0.000 0.949 224 S CB -0.598 62.755 63.200 0.255 0.000 0.766 224 S HN 0.538 nan 8.310 nan 0.000 0.517 225 Y N 1.612 122.022 120.300 0.185 0.000 2.457 225 Y HA 0.430 4.980 4.550 0.000 0.000 0.263 225 Y C 1.912 177.959 175.900 0.244 0.000 1.164 225 Y CA -0.526 57.683 58.100 0.181 0.000 1.274 225 Y CB 0.158 38.712 38.460 0.157 0.000 1.097 225 Y HN 0.430 nan 8.280 nan 0.000 0.523 226 G N -0.482 108.524 108.800 0.344 0.000 2.179 226 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 226 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 226 G C 0.472 175.510 174.900 0.230 0.000 0.990 226 G CA -0.177 45.096 45.100 0.288 0.000 0.646 226 G HN 0.567 nan 8.290 nan 0.000 0.517 227 A N 0.171 123.135 122.820 0.240 0.000 2.445 227 A HA 0.696 5.016 4.320 0.000 0.000 0.242 227 A C 0.702 178.281 177.584 -0.009 0.000 1.075 227 A CA 0.380 52.419 52.037 0.003 0.000 0.777 227 A CB 0.249 19.346 19.000 0.162 0.000 1.013 227 A HN 0.540 nan 8.150 nan 0.000 0.493 228 R N 0.793 121.232 120.500 -0.102 0.000 2.393 228 R HA 0.332 4.672 4.340 0.000 0.000 0.310 228 R C 1.179 177.444 176.300 -0.058 0.000 0.968 228 R CA -0.688 55.376 56.100 -0.061 0.000 0.867 228 R CB 1.416 31.667 30.300 -0.081 0.000 1.124 228 R HN 0.900 nan 8.270 nan 0.000 0.450 229 R N 1.514 121.995 120.500 -0.031 0.000 2.096 229 R HA -0.171 4.169 4.340 0.000 0.000 0.240 229 R C 0.232 176.499 176.300 -0.055 0.000 1.139 229 R CA 1.871 57.950 56.100 -0.035 0.000 0.952 229 R CB 0.154 30.442 30.300 -0.020 0.000 0.854 229 R HN 0.632 nan 8.270 nan 0.000 0.436 230 D N -0.085 120.284 120.400 -0.052 0.000 2.349 230 D HA 0.067 4.707 4.640 0.000 0.000 0.224 230 D C -0.025 176.231 176.300 -0.073 0.000 1.029 230 D CA 0.355 54.322 54.000 -0.055 0.000 0.879 230 D CB 0.324 41.101 40.800 -0.038 0.000 0.906 230 D HN 0.266 nan 8.370 nan 0.000 0.528 231 A N 0.723 123.484 122.820 -0.098 0.000 2.316 231 A HA 0.604 4.924 4.320 0.000 0.000 0.284 231 A C 0.380 177.876 177.584 -0.146 0.000 1.115 231 A CA -0.445 51.517 52.037 -0.125 0.000 0.812 231 A CB 0.679 19.577 19.000 -0.169 0.000 1.064 231 A HN 0.138 nan 8.150 nan 0.000 0.489 232 A N 2.157 124.894 122.820 -0.138 0.000 2.425 232 A HA 0.517 4.837 4.320 0.000 0.000 0.249 232 A C 0.022 177.490 177.584 -0.195 0.000 1.084 232 A CA -0.229 51.722 52.037 -0.144 0.000 0.781 232 A CB 0.102 19.042 19.000 -0.100 0.000 1.019 232 A HN 0.606 nan 8.150 nan 0.000 0.490 233 K N 2.356 122.594 120.400 -0.270 0.000 2.240 233 K HA 0.594 4.914 4.320 0.000 0.000 0.271 233 K C -1.007 175.442 176.600 -0.252 0.000 1.018 233 K CA 0.109 56.139 56.287 -0.429 0.000 0.874 233 K CB 1.186 33.105 32.500 -0.967 0.000 1.098 233 K HN 0.603 nan 8.250 nan 0.000 0.458 234 I N 3.061 123.619 120.570 -0.019 0.000 2.545 234 I HA 0.357 4.527 4.170 0.000 0.000 0.292 234 I C -0.956 175.280 176.117 0.199 0.000 1.040 234 I CA -1.307 60.033 61.300 0.067 0.000 1.068 234 I CB 1.943 39.961 38.000 0.029 0.000 1.251 234 I HN 0.253 nan 8.210 nan 0.000 0.424 235 L N 7.610 128.930 121.223 0.162 0.000 2.381 235 L HA 0.642 4.982 4.340 0.000 0.000 0.274 235 L C -1.308 175.628 176.870 0.109 0.000 0.988 235 L CA -0.129 54.798 54.840 0.144 0.000 0.824 235 L CB 1.471 43.624 42.059 0.157 0.000 1.263 235 L HN 0.425 nan 8.230 nan 0.000 0.410 236 I N 5.963 126.529 120.570 -0.008 0.000 2.382 236 I HA 0.429 4.599 4.170 0.000 0.000 0.286 236 I C -0.769 175.410 176.117 0.103 0.000 1.002 236 I CA -0.802 60.499 61.300 0.001 0.000 1.135 236 I CB 1.811 39.580 38.000 -0.385 0.000 1.288 236 I HN 0.270 nan 8.210 nan 0.000 0.448 237 V N 7.588 127.604 119.914 0.170 0.000 2.398 237 V HA 0.463 4.583 4.120 0.000 0.000 0.286 237 V C 0.078 176.312 176.094 0.233 0.000 1.026 237 V CA -0.429 61.999 62.300 0.213 0.000 0.868 237 V CB 1.747 33.665 31.823 0.157 0.000 0.982 237 V HN 0.477 nan 8.190 nan 0.000 0.443 238 I N 4.116 124.866 120.570 0.300 0.000 2.389 238 I HA 0.579 4.749 4.170 0.000 0.000 0.288 238 I C -0.081 176.189 176.117 0.256 0.000 0.999 238 I CA -0.059 61.373 61.300 0.220 0.000 1.129 238 I CB 2.020 40.158 38.000 0.230 0.000 1.288 238 I HN 0.635 nan 8.210 nan 0.000 0.444 239 T N 2.821 117.478 114.554 0.172 0.000 2.900 239 T HA 0.227 4.577 4.350 0.000 0.000 0.303 239 T C -0.276 174.572 174.700 0.245 0.000 1.142 239 T CA -0.572 61.686 62.100 0.262 0.000 1.007 239 T CB 1.534 70.640 68.868 0.398 0.000 1.156 239 T HN 0.755 nan 8.240 nan 0.000 0.490 240 D N 1.186 121.786 120.400 0.334 0.000 2.402 240 D HA 0.363 5.003 4.640 0.000 0.000 0.216 240 D C 0.625 177.155 176.300 0.383 0.000 1.128 240 D CA -0.156 54.067 54.000 0.371 0.000 0.833 240 D CB 0.258 41.290 40.800 0.387 0.000 0.971 240 D HN 0.791 nan 8.370 nan 0.000 0.503 241 G N -0.453 108.616 108.800 0.447 0.000 2.506 241 G HA2 0.334 4.294 3.960 0.000 0.000 0.292 241 G HA3 0.334 4.294 3.960 0.000 0.000 0.292 241 G C -1.337 173.774 174.900 0.352 0.000 1.425 241 G CA -1.056 44.188 45.100 0.239 0.000 0.788 241 G HN 0.004 nan 8.290 nan 0.000 0.490 242 K N 0.427 120.945 120.400 0.196 0.000 2.202 242 K HA 0.290 4.610 4.320 0.000 0.000 0.264 242 K C 0.519 177.283 176.600 0.273 0.000 1.010 242 K CA -0.466 55.981 56.287 0.267 0.000 0.940 242 K CB 1.004 33.606 32.500 0.171 0.000 0.983 242 K HN 0.659 nan 8.250 nan 0.000 0.475 243 K N 1.882 122.466 120.400 0.306 0.000 2.350 243 K HA 0.087 4.407 4.320 0.000 0.000 0.279 243 K C -0.560 176.152 176.600 0.187 0.000 1.027 243 K CA -0.015 56.435 56.287 0.272 0.000 0.969 243 K CB 0.702 33.315 32.500 0.189 0.000 0.954 243 K HN 0.342 nan 8.250 nan 0.000 0.474 244 E N 1.734 122.060 120.200 0.210 0.000 2.275 244 E HA 0.245 4.595 4.350 0.000 0.000 0.270 244 E C 0.264 176.949 176.600 0.142 0.000 0.882 244 E CA -0.254 56.220 56.400 0.123 0.000 0.758 244 E CB 1.791 31.544 29.700 0.088 0.000 1.195 244 E HN 0.928 nan 8.360 nan 0.000 0.419 245 G N 2.758 111.567 108.800 0.015 0.000 2.184 245 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 245 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 245 G C 0.156 174.876 174.900 -0.299 0.000 0.975 245 G CA 0.468 45.532 45.100 -0.060 0.000 0.642 245 G HN 0.506 nan 8.290 nan 0.000 0.536 246 D N 0.928 121.148 120.400 -0.299 0.000 2.383 246 D HA 0.400 5.040 4.640 0.000 0.000 0.252 246 D C 1.887 177.978 176.300 -0.349 0.000 1.166 246 D CA 0.573 54.253 54.000 -0.535 0.000 0.879 246 D CB 0.996 41.668 40.800 -0.214 0.000 1.164 246 D HN 0.341 nan 8.370 nan 0.000 0.462 247 S N 3.370 118.854 115.700 -0.359 0.000 2.515 247 S HA -0.001 4.469 4.470 0.000 0.000 0.231 247 S C 1.026 175.529 174.600 -0.163 0.000 0.987 247 S CA 0.087 58.162 58.200 -0.209 0.000 0.936 247 S CB -0.019 63.081 63.200 -0.167 0.000 0.766 247 S HN 0.422 nan 8.310 nan 0.000 0.528 248 L N 1.832 122.946 121.223 -0.182 0.000 2.331 248 L HA 0.554 4.894 4.340 0.000 0.000 0.275 248 L C -0.577 176.177 176.870 -0.193 0.000 1.022 248 L CA -0.925 53.822 54.840 -0.155 0.000 0.812 248 L CB 1.315 43.289 42.059 -0.141 0.000 1.257 248 L HN 0.115 nan 8.230 nan 0.000 0.435 249 D N 0.202 120.511 120.400 -0.152 0.000 2.268 249 D HA 0.145 4.785 4.640 0.000 0.000 0.249 249 D C 0.389 176.607 176.300 -0.137 0.000 1.008 249 D CA -0.404 53.499 54.000 -0.161 0.000 0.939 249 D CB 1.382 42.146 40.800 -0.060 0.000 1.170 249 D HN 0.328 nan 8.370 nan 0.000 0.468 250 Y N 0.834 121.139 120.300 0.008 0.000 2.274 250 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 250 Y C 2.338 178.238 175.900 -0.001 0.000 1.145 250 Y CA 1.115 59.219 58.100 0.007 0.000 1.203 250 Y CB -0.315 38.156 38.460 0.019 0.000 0.984 250 Y HN 0.433 nan 8.280 nan 0.000 0.533 251 K N -0.500 119.984 120.400 0.140 0.000 2.515 251 K HA -0.103 4.217 4.320 0.000 0.000 0.196 251 K C 0.482 177.108 176.600 0.043 0.000 1.038 251 K CA 1.626 57.959 56.287 0.077 0.000 0.967 251 K CB -0.075 32.457 32.500 0.053 0.000 0.780 251 K HN 0.195 nan 8.250 nan 0.000 0.483 252 D N 1.032 121.449 120.400 0.028 0.000 2.346 252 D HA -0.048 4.592 4.640 0.000 0.000 0.206 252 D C 1.835 178.146 176.300 0.018 0.000 1.001 252 D CA 0.988 54.990 54.000 0.004 0.000 0.871 252 D CB 0.827 41.609 40.800 -0.030 0.000 0.943 252 D HN 0.316 nan 8.370 nan 0.000 0.518 253 V N -2.451 117.490 119.914 0.046 0.000 3.371 253 V HA 0.113 4.233 4.120 0.000 0.000 0.246 253 V C 1.974 178.113 176.094 0.076 0.000 1.303 253 V CA -0.126 62.214 62.300 0.066 0.000 1.156 253 V CB 0.120 31.978 31.823 0.058 0.000 0.929 253 V HN -0.120 nan 8.190 nan 0.000 0.459 254 I N 1.329 121.948 120.570 0.082 0.000 2.252 254 I HA -0.003 4.167 4.170 0.000 0.000 0.245 254 I C 0.107 176.230 176.117 0.010 0.000 1.102 254 I CA 1.234 62.560 61.300 0.043 0.000 1.385 254 I CB -2.432 35.593 38.000 0.041 0.000 1.064 254 I HN 0.319 nan 8.210 nan 0.000 0.414 255 P HA -0.143 nan 4.420 nan 0.000 0.215 255 P C 2.177 179.473 177.300 -0.007 0.000 1.153 255 P CA 1.554 64.654 63.100 -0.000 0.000 0.853 255 P CB -0.044 31.661 31.700 0.008 0.000 0.788 256 M N -1.529 118.079 119.600 0.014 0.000 2.175 256 M HA -0.086 4.394 4.480 0.000 0.000 0.264 256 M C 2.131 178.403 176.300 -0.048 0.000 1.063 256 M CA 1.709 57.011 55.300 0.003 0.000 1.119 256 M CB -0.780 31.864 32.600 0.074 0.000 1.377 256 M HN -0.093 nan 8.290 nan 0.000 0.415 257 A N 0.443 123.239 122.820 -0.040 0.000 1.933 257 A HA -0.186 4.134 4.320 0.000 0.000 0.218 257 A C 1.726 179.250 177.584 -0.100 0.000 1.175 257 A CA 1.908 53.900 52.037 -0.074 0.000 0.628 257 A CB -0.638 18.335 19.000 -0.046 0.000 0.814 257 A HN 0.362 nan 8.150 nan 0.000 0.444 258 D N -0.027 120.325 120.400 -0.081 0.000 2.144 258 D HA -0.024 4.616 4.640 0.000 0.000 0.200 258 D C 2.239 178.486 176.300 -0.088 0.000 0.978 258 D CA 1.417 55.362 54.000 -0.091 0.000 0.833 258 D CB -0.379 40.377 40.800 -0.074 0.000 0.961 258 D HN 0.409 nan 8.370 nan 0.000 0.470 259 A N 0.869 123.646 122.820 -0.072 0.000 1.933 259 A HA -0.038 4.282 4.320 0.000 0.000 0.218 259 A C 2.179 179.710 177.584 -0.089 0.000 1.175 259 A CA 1.910 53.907 52.037 -0.067 0.000 0.628 259 A CB -0.456 18.515 19.000 -0.048 0.000 0.814 259 A HN 0.224 nan 8.150 nan 0.000 0.444 260 A N -1.696 121.054 122.820 -0.116 0.000 2.238 260 A HA 0.404 4.724 4.320 0.000 0.000 0.208 260 A C 1.770 179.244 177.584 -0.185 0.000 1.177 260 A CA 1.165 53.110 52.037 -0.153 0.000 0.804 260 A CB -1.005 17.882 19.000 -0.189 0.000 0.823 260 A HN 1.898 nan 8.150 nan 0.000 0.482 261 G N -0.452 108.251 108.800 -0.160 0.000 2.198 261 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 261 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 261 G C 0.046 174.819 174.900 -0.212 0.000 1.025 261 G CA 0.315 45.317 45.100 -0.164 0.000 0.769 261 G HN 0.520 nan 8.290 nan 0.000 0.507 262 I N 0.971 121.398 120.570 -0.239 0.000 2.436 262 I HA 0.243 4.413 4.170 0.000 0.000 0.289 262 I C 1.088 177.089 176.117 -0.194 0.000 1.083 262 I CA -0.370 60.767 61.300 -0.273 0.000 1.372 262 I CB 0.598 38.437 38.000 -0.269 0.000 1.408 262 I HN 0.040 nan 8.210 nan 0.000 0.516 263 I N 7.677 128.146 120.570 -0.168 0.000 2.396 263 I HA 0.202 4.372 4.170 0.000 0.000 0.289 263 I C 0.332 176.359 176.117 -0.150 0.000 1.056 263 I CA -0.118 61.078 61.300 -0.174 0.000 1.365 263 I CB 0.185 38.144 38.000 -0.068 0.000 1.407 263 I HN 0.514 nan 8.210 nan 0.000 0.509 264 R N 5.997 126.332 120.500 -0.275 0.000 2.445 264 R HA 0.543 4.883 4.340 0.000 0.000 0.308 264 R C -1.506 174.622 176.300 -0.286 0.000 0.961 264 R CA -0.771 55.221 56.100 -0.179 0.000 0.862 264 R CB 1.580 31.798 30.300 -0.136 0.000 1.144 264 R HN 0.396 nan 8.270 nan 0.000 0.447 265 Y N 0.567 120.920 120.300 0.089 0.000 2.377 265 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 265 Y C 0.064 176.029 175.900 0.109 0.000 1.011 265 Y CA -0.779 57.419 58.100 0.163 0.000 1.093 265 Y CB 2.295 40.876 38.460 0.201 0.000 1.201 265 Y HN 0.639 nan 8.280 nan 0.000 0.455 266 A N 4.844 127.796 122.820 0.221 0.000 2.304 266 A HA 0.762 5.082 4.320 0.000 0.000 0.314 266 A C -1.023 176.621 177.584 0.100 0.000 1.187 266 A CA -0.618 51.480 52.037 0.102 0.000 0.810 266 A CB 0.268 19.261 19.000 -0.012 0.000 1.183 266 A HN 0.766 nan 8.150 nan 0.000 0.487 267 I N 2.932 123.533 120.570 0.050 0.000 2.354 267 I HA 0.426 4.596 4.170 0.000 0.000 0.286 267 I C 0.691 176.652 176.117 -0.260 0.000 1.007 267 I CA -0.378 60.904 61.300 -0.030 0.000 1.167 267 I CB 1.925 39.930 38.000 0.007 0.000 1.320 267 I HN 0.716 nan 8.210 nan 0.000 0.458 268 G N 5.986 114.471 108.800 -0.525 0.000 2.335 268 G HA2 0.547 4.507 3.960 0.000 0.000 0.314 268 G HA3 0.547 4.507 3.960 0.000 0.000 0.314 268 G C -0.662 173.907 174.900 -0.551 0.000 1.129 268 G CA -0.300 44.133 45.100 -1.112 0.000 0.912 268 G HN 0.331 nan 8.290 nan 0.000 0.443 269 V N 2.040 121.813 119.914 -0.236 0.000 2.347 269 V HA 0.896 5.016 4.120 0.000 0.000 0.280 269 V C 0.654 176.801 176.094 0.088 0.000 1.021 269 V CA 0.423 62.590 62.300 -0.223 0.000 0.847 269 V CB 0.416 31.776 31.823 -0.772 0.000 0.990 269 V HN 1.439 nan 8.190 nan 0.000 0.444 270 G N 3.248 112.109 108.800 0.101 0.000 2.326 270 G HA2 0.015 3.975 3.960 0.000 0.000 0.478 270 G HA3 0.015 3.975 3.960 0.000 0.000 0.478 270 G C -0.246 174.715 174.900 0.102 0.000 1.551 270 G CA -0.845 44.320 45.100 0.110 0.000 0.946 270 G HN 0.544 nan 8.290 nan 0.000 0.671 271 L N 0.987 122.234 121.223 0.040 0.000 2.265 271 L HA -0.028 4.312 4.340 0.000 0.000 0.215 271 L C 3.115 179.989 176.870 0.008 0.000 1.117 271 L CA 1.766 56.624 54.840 0.030 0.000 0.782 271 L CB -0.366 41.707 42.059 0.023 0.000 0.914 271 L HN 0.849 nan 8.230 nan 0.000 0.441 272 A N -0.255 122.524 122.820 -0.067 0.000 2.019 272 A HA -0.160 4.160 4.320 0.000 0.000 0.219 272 A C 1.674 179.152 177.584 -0.177 0.000 1.164 272 A CA 1.147 53.090 52.037 -0.156 0.000 0.644 272 A CB -0.642 18.188 19.000 -0.284 0.000 0.805 272 A HN 0.352 nan 8.150 nan 0.000 0.449 273 F N 0.015 119.958 119.950 -0.012 0.000 2.795 273 F HA 0.047 4.574 4.527 -0.000 0.000 0.303 273 F C 2.024 177.758 175.800 -0.110 0.000 1.186 273 F CA 0.519 58.481 58.000 -0.064 0.000 1.415 273 F CB 0.182 39.099 39.000 -0.137 0.000 1.106 273 F HN 0.247 nan 8.300 nan 0.000 0.558 274 Q N -0.619 119.254 119.800 0.121 0.000 2.384 274 Q HA 0.101 4.441 4.340 0.000 0.000 0.207 274 Q C 0.864 177.067 176.000 0.339 0.000 0.904 274 Q CA 0.243 56.141 55.803 0.157 0.000 0.933 274 Q CB 0.119 28.922 28.738 0.109 0.000 1.077 274 Q HN 0.392 nan 8.270 nan 0.000 0.522 275 N N 0.508 119.372 118.700 0.272 0.000 2.471 275 N HA 0.186 4.926 4.740 0.000 0.000 0.290 275 N C 1.316 177.033 175.510 0.345 0.000 1.345 275 N CA -0.050 53.148 53.050 0.245 0.000 0.920 275 N CB 0.352 38.914 38.487 0.125 0.000 1.093 275 N HN 0.001 nan 8.380 nan 0.000 0.499 276 R N -0.007 120.613 120.500 0.199 0.000 2.194 276 R HA 0.141 4.481 4.340 0.000 0.000 0.194 276 R C 1.674 178.082 176.300 0.179 0.000 0.985 276 R CA 0.039 56.238 56.100 0.164 0.000 1.104 276 R CB -0.257 30.067 30.300 0.041 0.000 1.092 276 R HN 0.527 nan 8.270 nan 0.000 0.555 277 N N 0.910 119.685 118.700 0.125 0.000 2.137 277 N HA -0.140 4.600 4.740 0.000 0.000 0.190 277 N C 1.178 176.771 175.510 0.138 0.000 1.017 277 N CA 1.743 54.855 53.050 0.104 0.000 0.859 277 N CB -0.285 38.238 38.487 0.059 0.000 1.002 277 N HN -0.013 nan 8.380 nan 0.000 0.428 278 S N -0.881 114.904 115.700 0.142 0.000 2.486 278 S HA 0.048 4.518 4.470 0.000 0.000 0.220 278 S C 1.211 176.071 174.600 0.435 0.000 1.011 278 S CA -0.477 57.817 58.200 0.156 0.000 0.921 278 S CB -0.082 62.963 63.200 -0.259 0.000 0.785 278 S HN 0.420 nan 8.310 nan 0.000 0.517 279 W N 4.319 125.741 121.300 0.203 0.000 2.379 279 W HA -0.116 4.544 4.660 -0.000 0.000 0.307 279 W C 1.954 178.543 176.519 0.116 0.000 1.200 279 W CA 1.604 59.056 57.345 0.179 0.000 1.297 279 W CB -0.397 29.126 29.460 0.105 0.000 1.140 279 W HN 0.364 nan 8.180 nan 0.000 0.507 280 K N 0.208 120.848 120.400 0.400 0.000 2.211 280 K HA -0.247 4.073 4.320 0.000 0.000 0.204 280 K C 1.685 178.388 176.600 0.173 0.000 1.047 280 K CA 1.889 58.313 56.287 0.230 0.000 0.935 280 K CB -0.686 31.901 32.500 0.145 0.000 0.728 280 K HN 0.028 nan 8.250 nan 0.000 0.452 281 E N 1.716 122.047 120.200 0.218 0.000 2.051 281 E HA -0.120 4.230 4.350 0.000 0.000 0.192 281 E C 1.983 178.597 176.600 0.024 0.000 0.991 281 E CA 1.237 57.739 56.400 0.169 0.000 0.799 281 E CB -0.166 29.737 29.700 0.340 0.000 0.748 281 E HN 0.396 nan 8.360 nan 0.000 0.449 282 L N 0.578 121.850 121.223 0.081 0.000 2.093 282 L HA -0.139 4.201 4.340 0.000 0.000 0.208 282 L C 2.150 178.999 176.870 -0.035 0.000 1.085 282 L CA 0.953 55.770 54.840 -0.038 0.000 0.755 282 L CB -0.594 41.391 42.059 -0.123 0.000 0.904 282 L HN 0.200 nan 8.230 nan 0.000 0.435 283 N N 0.109 118.840 118.700 0.052 0.000 2.188 283 N HA -0.164 4.576 4.740 0.000 0.000 0.184 283 N C 1.340 176.805 175.510 -0.075 0.000 1.018 283 N CA 1.302 54.370 53.050 0.030 0.000 0.858 283 N CB -0.253 38.294 38.487 0.101 0.000 0.989 283 N HN 0.357 nan 8.380 nan 0.000 0.426 284 D N 0.778 121.089 120.400 -0.149 0.000 2.219 284 D HA -0.005 4.635 4.640 0.000 0.000 0.205 284 D C 2.039 178.093 176.300 -0.410 0.000 0.970 284 D CA 0.443 54.275 54.000 -0.279 0.000 0.851 284 D CB 0.072 40.633 40.800 -0.399 0.000 0.943 284 D HN 0.339 nan 8.370 nan 0.000 0.488 285 I N 0.870 121.186 120.570 -0.422 0.000 2.339 285 I HA -0.027 4.143 4.170 0.000 0.000 0.245 285 I C 1.320 177.334 176.117 -0.171 0.000 1.096 285 I CA 0.088 61.202 61.300 -0.311 0.000 1.408 285 I CB -0.123 37.743 38.000 -0.223 0.000 1.092 285 I HN -0.149 nan 8.210 nan 0.000 0.423 286 A N 0.576 123.310 122.820 -0.143 0.000 2.386 286 A HA 0.344 4.664 4.320 0.000 0.000 0.248 286 A C 0.465 177.911 177.584 -0.230 0.000 1.082 286 A CA -0.104 51.844 52.037 -0.148 0.000 0.789 286 A CB 0.222 19.180 19.000 -0.070 0.000 1.025 286 A HN 0.204 nan 8.150 nan 0.000 0.490 287 S N 0.213 115.659 115.700 -0.422 0.000 2.600 287 S HA 0.253 4.723 4.470 0.000 0.000 0.265 287 S C 0.243 174.538 174.600 -0.508 0.000 1.325 287 S CA -0.292 57.571 58.200 -0.561 0.000 1.002 287 S CB 0.422 63.088 63.200 -0.890 0.000 0.921 287 S HN 0.588 nan 8.310 nan 0.000 0.554 288 K N 1.446 121.649 120.400 -0.328 0.000 2.110 288 K HA 0.403 4.723 4.320 0.000 0.000 0.263 288 K C -2.621 173.953 176.600 -0.043 0.000 0.975 288 K CA -1.780 54.432 56.287 -0.125 0.000 0.895 288 K CB 0.411 32.863 32.500 -0.080 0.000 1.060 288 K HN 0.299 nan 8.250 nan 0.000 0.448 289 P HA 0.062 nan 4.420 nan 0.000 0.271 289 P C -0.012 177.379 177.300 0.152 0.000 1.216 289 P CA 0.089 63.242 63.100 0.089 0.000 0.771 289 P CB 0.940 32.683 31.700 0.071 0.000 0.864 290 S N 1.737 117.479 115.700 0.071 0.000 2.365 290 S HA -0.218 4.252 4.470 0.000 0.000 0.225 290 S C 1.776 176.417 174.600 0.068 0.000 1.039 290 S CA 1.155 59.397 58.200 0.070 0.000 1.033 290 S CB -0.475 62.764 63.200 0.065 0.000 0.887 290 S HN 0.554 nan 8.310 nan 0.000 0.447 291 Q N 1.120 120.950 119.800 0.050 0.000 2.112 291 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 291 Q C 1.891 177.829 176.000 -0.104 0.000 0.987 291 Q CA 1.341 57.143 55.803 -0.002 0.000 0.858 291 Q CB -0.490 28.257 28.738 0.014 0.000 0.905 291 Q HN 0.709 nan 8.270 nan 0.000 0.420 292 E N -0.625 119.519 120.200 -0.093 0.000 2.418 292 E HA -0.129 4.221 4.350 0.000 0.000 0.197 292 E C 0.591 176.954 176.600 -0.395 0.000 1.026 292 E CA 0.583 56.843 56.400 -0.233 0.000 0.862 292 E CB -0.023 29.521 29.700 -0.260 0.000 0.799 292 E HN 0.547 nan 8.360 nan 0.000 0.518 293 H N -0.957 118.049 119.070 -0.106 0.000 2.923 293 H HA 0.331 4.887 4.556 0.000 0.000 0.268 293 H C -0.182 175.131 175.328 -0.025 0.000 1.148 293 H CA -0.125 55.850 56.048 -0.123 0.000 1.146 293 H CB 0.800 30.341 29.762 -0.368 0.000 1.607 293 H HN -0.056 nan 8.280 nan 0.000 0.566 294 I N 0.666 121.173 120.570 -0.105 0.000 2.569 294 I HA 0.316 4.486 4.170 0.000 0.000 0.296 294 I C -1.185 174.685 176.117 -0.412 0.000 1.028 294 I CA -0.829 60.396 61.300 -0.125 0.000 1.082 294 I CB 2.019 39.951 38.000 -0.113 0.000 1.264 294 I HN -0.056 nan 8.210 nan 0.000 0.429 295 F N 3.733 123.636 119.950 -0.079 0.000 2.547 295 F HA 0.482 5.009 4.527 0.000 0.000 0.316 295 F C -0.352 175.307 175.800 -0.236 0.000 1.121 295 F CA -0.750 57.180 58.000 -0.116 0.000 0.911 295 F CB 1.961 40.924 39.000 -0.062 0.000 1.179 295 F HN 0.141 nan 8.300 nan 0.000 0.443 296 K N 3.554 123.899 120.400 -0.092 0.000 2.450 296 K HA 0.692 5.012 4.320 0.000 0.000 0.257 296 K C -1.274 175.261 176.600 -0.109 0.000 0.953 296 K CA -0.855 55.316 56.287 -0.194 0.000 0.844 296 K CB 2.385 34.696 32.500 -0.314 0.000 1.103 296 K HN 0.447 nan 8.250 nan 0.000 0.429 297 V N -0.096 119.740 119.914 -0.129 0.000 2.680 297 V HA 0.313 4.433 4.120 0.000 0.000 0.309 297 V C 0.916 176.952 176.094 -0.097 0.000 1.052 297 V CA -0.741 61.489 62.300 -0.118 0.000 0.908 297 V CB 1.764 33.473 31.823 -0.190 0.000 1.001 297 V HN 0.768 nan 8.190 nan 0.000 0.431 298 E N 2.200 122.365 120.200 -0.060 0.000 2.110 298 E HA -0.073 4.277 4.350 0.000 0.000 0.193 298 E C -0.010 176.570 176.600 -0.033 0.000 0.988 298 E CA 1.871 58.255 56.400 -0.027 0.000 0.804 298 E CB 0.072 29.767 29.700 -0.009 0.000 0.745 298 E HN 1.045 nan 8.360 nan 0.000 0.458 299 D N -2.735 117.624 120.400 -0.069 0.000 2.665 299 D HA 0.072 4.712 4.640 0.000 0.000 0.287 299 D C -0.067 176.158 176.300 -0.125 0.000 1.266 299 D CA -0.770 53.202 54.000 -0.047 0.000 0.830 299 D CB -0.299 40.533 40.800 0.053 0.000 1.356 299 D HN -0.219 nan 8.370 nan 0.000 0.437 300 F N 0.334 120.259 119.950 -0.042 0.000 2.216 300 F HA -0.032 4.495 4.527 0.000 0.000 0.300 300 F C 1.731 177.480 175.800 -0.085 0.000 1.085 300 F CA 1.056 59.009 58.000 -0.078 0.000 1.326 300 F CB -0.193 38.775 39.000 -0.053 0.000 1.027 300 F HN 0.294 nan 8.300 nan 0.000 0.497 301 D N -0.150 120.316 120.400 0.111 0.000 2.350 301 D HA -0.043 4.597 4.640 0.000 0.000 0.216 301 D C 2.033 178.333 176.300 0.001 0.000 0.968 301 D CA 0.986 55.018 54.000 0.052 0.000 0.894 301 D CB -0.164 40.665 40.800 0.049 0.000 0.909 301 D HN 0.290 nan 8.370 nan 0.000 0.520 302 A N 0.000 122.795 122.820 -0.042 0.000 2.275 302 A HA 0.140 4.460 4.320 0.000 0.000 0.212 302 A C 2.119 179.621 177.584 -0.137 0.000 1.201 302 A CA -0.162 51.834 52.037 -0.068 0.000 0.843 302 A CB -0.237 18.723 19.000 -0.066 0.000 0.873 302 A HN 0.130 nan 8.150 nan 0.000 0.492 303 L N 0.263 121.348 121.223 -0.230 0.000 2.046 303 L HA -0.244 4.096 4.340 0.000 0.000 0.208 303 L C 2.646 179.373 176.870 -0.239 0.000 1.077 303 L CA 1.956 56.501 54.840 -0.492 0.000 0.747 303 L CB -0.337 41.227 42.059 -0.825 0.000 0.896 303 L HN 0.590 nan 8.230 nan 0.000 0.432 304 K N -0.841 119.555 120.400 -0.006 0.000 2.281 304 K HA -0.197 4.123 4.320 0.000 0.000 0.203 304 K C 1.086 177.739 176.600 0.087 0.000 1.046 304 K CA 1.635 58.004 56.287 0.136 0.000 0.938 304 K CB -0.364 32.192 32.500 0.093 0.000 0.737 304 K HN 0.279 nan 8.250 nan 0.000 0.458 305 D N 1.554 121.968 120.400 0.023 0.000 2.348 305 D HA -0.058 4.582 4.640 0.000 0.000 0.216 305 D C 1.743 178.066 176.300 0.038 0.000 0.970 305 D CA 1.023 55.038 54.000 0.025 0.000 0.889 305 D CB 0.061 40.866 40.800 0.008 0.000 0.912 305 D HN 0.630 nan 8.370 nan 0.000 0.524 306 I N -2.792 117.794 120.570 0.026 0.000 4.025 306 I HA 0.152 4.322 4.170 0.000 0.000 0.336 306 I C 1.583 177.716 176.117 0.026 0.000 1.390 306 I CA -0.281 61.018 61.300 -0.002 0.000 1.099 306 I CB 0.160 38.064 38.000 -0.160 0.000 1.049 306 I HN -0.290 nan 8.210 nan 0.000 0.394 307 Q N 1.831 121.724 119.800 0.155 0.000 2.030 307 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 307 Q C 1.594 177.621 176.000 0.044 0.000 0.986 307 Q CA 2.139 58.019 55.803 0.128 0.000 0.843 307 Q CB -0.270 28.531 28.738 0.104 0.000 0.904 307 Q HN 0.610 nan 8.270 nan 0.000 0.420 308 N N 0.652 119.377 118.700 0.043 0.000 2.120 308 N HA -0.166 4.574 4.740 0.000 0.000 0.188 308 N C 1.774 177.317 175.510 0.055 0.000 1.024 308 N CA 1.228 54.296 53.050 0.031 0.000 0.852 308 N CB -0.189 38.311 38.487 0.022 0.000 1.003 308 N HN 0.357 nan 8.380 nan 0.000 0.424 309 Q N 0.286 120.134 119.800 0.080 0.000 2.050 309 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 309 Q C 2.097 178.195 176.000 0.163 0.000 0.980 309 Q CA 0.912 56.813 55.803 0.163 0.000 0.840 309 Q CB -0.192 28.729 28.738 0.305 0.000 0.898 309 Q HN 0.193 nan 8.270 nan 0.000 0.424 310 L N 1.385 122.588 121.223 -0.033 0.000 2.046 310 L HA -0.194 4.146 4.340 0.000 0.000 0.208 310 L C 2.236 179.125 176.870 0.032 0.000 1.077 310 L CA 1.894 56.654 54.840 -0.133 0.000 0.747 310 L CB -0.468 41.405 42.059 -0.310 0.000 0.896 310 L HN 0.052 nan 8.230 nan 0.000 0.432 311 K N -0.787 119.679 120.400 0.109 0.000 2.032 311 K HA -0.216 4.104 4.320 0.000 0.000 0.209 311 K C 1.942 178.723 176.600 0.301 0.000 1.048 311 K CA 1.705 58.136 56.287 0.239 0.000 0.927 311 K CB -0.104 32.470 32.500 0.124 0.000 0.712 311 K HN 0.336 nan 8.250 nan 0.000 0.441 312 E N 0.911 121.217 120.200 0.177 0.000 2.110 312 E HA -0.173 4.177 4.350 0.000 0.000 0.193 312 E C 1.954 178.671 176.600 0.196 0.000 0.988 312 E CA 0.994 57.491 56.400 0.162 0.000 0.804 312 E CB -0.030 29.724 29.700 0.091 0.000 0.745 312 E HN 0.271 nan 8.360 nan 0.000 0.458 313 K N 0.655 121.157 120.400 0.170 0.000 2.026 313 K HA -0.065 4.255 4.320 0.000 0.000 0.208 313 K C 2.383 179.084 176.600 0.170 0.000 1.048 313 K CA 0.800 57.184 56.287 0.161 0.000 0.929 313 K CB -0.570 32.021 32.500 0.152 0.000 0.713 313 K HN 0.230 nan 8.250 nan 0.000 0.439 314 I N -0.170 120.476 120.570 0.127 0.000 2.252 314 I HA -0.227 3.943 4.170 0.000 0.000 0.245 314 I C 2.141 178.360 176.117 0.169 0.000 1.102 314 I CA 1.018 62.396 61.300 0.130 0.000 1.385 314 I CB -0.323 37.758 38.000 0.134 0.000 1.064 314 I HN -0.075 nan 8.210 nan 0.000 0.414 315 F N 1.142 121.198 119.950 0.177 0.000 2.333 315 F HA -0.169 4.358 4.527 0.000 0.000 0.300 315 F C 2.448 178.300 175.800 0.086 0.000 1.083 315 F CA 1.238 59.310 58.000 0.119 0.000 1.395 315 F CB -0.356 38.657 39.000 0.021 0.000 1.056 315 F HN 0.012 nan 8.300 nan 0.000 0.529 316 A N -0.455 122.514 122.820 0.248 0.000 2.208 316 A HA 0.147 4.467 4.320 0.000 0.000 0.209 316 A C 1.193 178.854 177.584 0.128 0.000 1.161 316 A CA 0.210 52.346 52.037 0.165 0.000 0.782 316 A CB -0.661 18.421 19.000 0.137 0.000 0.816 316 A HN 0.233 nan 8.150 nan 0.000 0.477 317 I N 0.000 120.645 120.570 0.125 0.000 2.984 317 I HA 0.000 4.170 4.170 0.000 0.000 0.288 317 I CA 0.000 61.353 61.300 0.089 0.000 1.566 317 I CB 0.000 38.057 38.000 0.095 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494