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 2ig6_1_B DATA FIRST_RESID -9 DATA SEQUENCE HHHENLYFQG XKRALEFLKE CGVFYLATNE GDQPRVRPFG AVFEYEGKLY DATA SEQUENCE IVSNNTKKCF KQXIQNPKVE ISGXNKKGQW IRLTGEVAND DRREVKELAL DATA SEQUENCE EAVPSLKNXY SVDDGIFAVL YFTKGEGTIC SFKXXNETFS L 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 -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 175.299 175.328 -0.048 0.000 0.993 -9 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 -9 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 -8 H N -0.738 118.390 119.070 0.097 0.000 2.352 -8 H HA -0.161 4.395 4.556 0.001 0.000 0.299 -8 H C 1.982 177.408 175.328 0.164 0.000 1.097 -8 H CA 2.072 58.180 56.048 0.100 0.000 1.311 -8 H CB 0.073 29.870 29.762 0.059 0.000 1.377 -8 H HN 0.648 nan 8.280 nan 0.000 0.504 -7 H N 0.819 120.017 119.070 0.213 0.000 2.289 -7 H HA -0.152 4.404 4.556 0.001 0.000 0.296 -7 H C 1.864 177.285 175.328 0.157 0.000 1.091 -7 H CA 2.040 58.180 56.048 0.153 0.000 1.274 -7 H CB 0.134 29.963 29.762 0.111 0.000 1.364 -7 H HN 0.278 nan 8.280 nan 0.000 0.490 -6 E N -0.023 120.316 120.200 0.232 0.000 2.153 -6 E HA -0.121 4.230 4.350 0.001 0.000 0.194 -6 E C 1.968 178.709 176.600 0.234 0.000 0.988 -6 E CA 0.975 57.477 56.400 0.170 0.000 0.811 -6 E CB -0.119 29.679 29.700 0.163 0.000 0.746 -6 E HN 0.517 nan 8.360 nan 0.000 0.466 -5 N N 0.243 119.128 118.700 0.309 0.000 2.289 -5 N HA -0.121 4.619 4.740 0.001 0.000 0.184 -5 N C 1.610 177.270 175.510 0.250 0.000 1.016 -5 N CA 0.686 53.947 53.050 0.352 0.000 0.872 -5 N CB -0.143 38.513 38.487 0.281 0.000 0.973 -5 N HN 0.228 nan 8.380 nan 0.000 0.433 -4 L N -0.497 120.792 121.223 0.109 0.000 2.127 -4 L HA -0.197 4.144 4.340 0.001 0.000 0.211 -4 L C 2.174 179.031 176.870 -0.022 0.000 1.089 -4 L CA 1.006 55.859 54.840 0.022 0.000 0.757 -4 L CB -0.577 41.444 42.059 -0.063 0.000 0.899 -4 L HN 0.113 nan 8.230 nan 0.000 0.434 -3 Y N -0.037 120.128 120.300 -0.224 0.000 2.241 -3 Y HA -0.294 4.256 4.550 0.001 0.000 0.286 -3 Y C 1.931 177.568 175.900 -0.438 0.000 1.166 -3 Y CA 1.706 59.550 58.100 -0.427 0.000 1.203 -3 Y CB -0.054 37.969 38.460 -0.728 0.000 0.977 -3 Y HN 0.031 nan 8.280 nan 0.000 0.529 -2 F N -0.759 119.233 119.950 0.071 0.000 2.602 -2 F HA 0.011 4.538 4.527 0.001 0.000 0.284 -2 F C 2.450 178.226 175.800 -0.039 0.000 1.111 -2 F CA 0.606 58.618 58.000 0.020 0.000 1.405 -2 F CB -0.769 38.282 39.000 0.084 0.000 1.121 -2 F HN 0.045 nan 8.300 nan 0.000 0.603 -1 Q N 1.184 121.067 119.800 0.138 0.000 2.084 -1 Q HA -0.001 4.340 4.340 0.001 0.000 0.202 -1 Q C 1.581 177.525 176.000 -0.094 0.000 0.978 -1 Q CA 1.313 57.139 55.803 0.039 0.000 0.844 -1 Q CB -0.982 27.778 28.738 0.037 0.000 0.898 -1 Q HN 0.278 nan 8.270 nan 0.000 0.426 3 R N 2.348 122.688 120.500 -0.267 0.000 2.075 3 R HA 0.130 4.470 4.340 0.001 0.000 0.232 3 R C 1.997 178.113 176.300 -0.307 0.000 1.126 3 R CA 2.150 58.020 56.100 -0.382 0.000 0.963 3 R CB -0.597 29.233 30.300 -0.785 0.000 0.858 3 R HN 0.221 nan 8.270 nan 0.000 0.435 4 A N 0.564 123.186 122.820 -0.331 0.000 1.902 4 A HA -0.119 4.201 4.320 0.001 0.000 0.217 4 A C 2.081 179.639 177.584 -0.044 0.000 1.181 4 A CA 1.504 53.480 52.037 -0.102 0.000 0.623 4 A CB -0.779 18.183 19.000 -0.064 0.000 0.818 4 A HN 0.375 nan 8.150 nan 0.000 0.443 5 L N 0.241 121.432 121.223 -0.053 0.000 1.989 5 L HA -0.195 4.145 4.340 0.001 0.000 0.211 5 L C 2.423 179.309 176.870 0.027 0.000 1.071 5 L CA 2.832 57.669 54.840 -0.004 0.000 0.749 5 L CB -0.620 41.453 42.059 0.023 0.000 0.890 5 L HN 0.639 nan 8.230 nan 0.000 0.431 6 E N -1.210 119.002 120.200 0.020 0.000 2.058 6 E HA -0.321 4.030 4.350 0.001 0.000 0.194 6 E C 2.215 178.845 176.600 0.050 0.000 0.997 6 E CA 1.783 58.200 56.400 0.029 0.000 0.801 6 E CB -0.479 29.227 29.700 0.011 0.000 0.746 6 E HN 0.520 nan 8.360 nan 0.000 0.450 7 F N 1.060 120.981 119.950 -0.049 0.000 2.113 7 F HA -0.087 4.441 4.527 0.001 0.000 0.297 7 F C 2.054 177.855 175.800 0.001 0.000 1.103 7 F CA 1.291 59.280 58.000 -0.018 0.000 1.248 7 F CB -0.029 38.960 39.000 -0.020 0.000 0.999 7 F HN 0.012 nan 8.300 nan 0.000 0.475 8 L N -0.149 121.162 121.223 0.147 0.000 2.201 8 L HA -0.197 4.144 4.340 0.001 0.000 0.212 8 L C 2.267 179.184 176.870 0.079 0.000 1.105 8 L CA 1.193 56.051 54.840 0.030 0.000 0.775 8 L CB -0.591 41.315 42.059 -0.256 0.000 0.913 8 L HN 0.077 nan 8.230 nan 0.000 0.440 9 K N 0.113 120.548 120.400 0.058 0.000 2.097 9 K HA -0.162 4.158 4.320 0.001 0.000 0.205 9 K C 1.944 178.558 176.600 0.024 0.000 1.050 9 K CA 1.204 57.537 56.287 0.076 0.000 0.938 9 K CB -0.017 32.522 32.500 0.066 0.000 0.718 9 K HN 0.348 nan 8.250 nan 0.000 0.442 10 E N 0.183 120.339 120.200 -0.073 0.000 2.106 10 E HA -0.164 4.186 4.350 0.001 0.000 0.192 10 E C 2.091 178.621 176.600 -0.117 0.000 0.984 10 E CA 0.988 57.302 56.400 -0.143 0.000 0.806 10 E CB -0.061 29.450 29.700 -0.315 0.000 0.750 10 E HN 0.306 nan 8.360 nan 0.000 0.458 11 C N -0.468 118.774 119.300 -0.096 0.000 2.446 11 C HA 0.010 4.471 4.460 0.001 0.000 0.277 11 C C 2.110 177.176 174.990 0.126 0.000 1.275 11 C CA 0.842 59.887 59.018 0.045 0.000 1.727 11 C CB -1.110 26.749 27.740 0.198 0.000 2.010 11 C HN 0.789 nan 8.230 nan 0.000 0.486 12 G N -0.502 108.397 108.800 0.164 0.000 5.426 12 G HA2 -0.290 3.671 3.960 0.001 0.000 0.297 12 G HA3 -0.290 3.671 3.960 0.001 0.000 0.297 12 G C 0.150 175.158 174.900 0.181 0.000 1.422 12 G CA 0.293 45.485 45.100 0.153 0.000 0.938 12 G HN 0.485 nan 8.290 nan 0.000 0.754 13 V N 2.946 122.932 119.914 0.121 0.000 2.439 13 V HA 0.722 4.842 4.120 0.001 0.000 0.282 13 V C 0.176 176.334 176.094 0.108 0.000 1.039 13 V CA 0.242 62.530 62.300 -0.020 0.000 0.913 13 V CB 0.778 32.563 31.823 -0.063 0.000 0.983 13 V HN 0.925 nan 8.190 nan 0.000 0.460 14 F N 3.063 122.995 119.950 -0.029 0.000 2.706 14 F HA 0.825 5.352 4.527 0.001 0.000 0.328 14 F C -1.572 174.091 175.800 -0.228 0.000 1.123 14 F CA -1.697 56.337 58.000 0.057 0.000 0.978 14 F CB 1.512 40.618 39.000 0.177 0.000 1.404 14 F HN 0.271 nan 8.300 nan 0.000 0.497 15 Y N 1.420 121.935 120.300 0.359 0.000 2.350 15 Y HA 0.618 5.169 4.550 0.001 0.000 0.338 15 Y C -0.884 175.130 175.900 0.189 0.000 0.961 15 Y CA -0.855 57.361 58.100 0.193 0.000 1.100 15 Y CB 2.040 40.587 38.460 0.145 0.000 1.179 15 Y HN 0.709 nan 8.280 nan 0.000 0.454 16 L N 3.469 124.762 121.223 0.117 0.000 2.305 16 L HA 0.893 5.234 4.340 0.001 0.000 0.284 16 L C -0.630 176.246 176.870 0.010 0.000 1.013 16 L CA -0.560 54.261 54.840 -0.032 0.000 0.819 16 L CB 0.877 42.630 42.059 -0.510 0.000 1.227 16 L HN 0.780 nan 8.230 nan 0.000 0.417 17 A N 3.212 126.054 122.820 0.036 0.000 2.304 17 A HA 0.772 5.093 4.320 0.001 0.000 0.323 17 A C -0.140 177.440 177.584 -0.006 0.000 1.195 17 A CA -0.188 51.869 52.037 0.034 0.000 0.826 17 A CB 1.020 20.050 19.000 0.051 0.000 1.184 17 A HN 0.714 nan 8.150 nan 0.000 0.496 18 T N -0.225 114.325 114.554 -0.007 0.000 2.858 18 T HA 0.648 4.999 4.350 0.001 0.000 0.285 18 T C -0.525 174.168 174.700 -0.013 0.000 1.052 18 T CA -1.043 61.041 62.100 -0.026 0.000 1.009 18 T CB 1.252 70.101 68.868 -0.031 0.000 1.241 18 T HN 0.423 nan 8.240 nan 0.000 0.542 19 N N 0.634 119.320 118.700 -0.024 0.000 2.370 19 N HA 0.410 5.150 4.740 0.001 0.000 0.303 19 N C -1.224 174.277 175.510 -0.015 0.000 1.103 19 N CA -0.611 52.429 53.050 -0.017 0.000 0.848 19 N CB 2.006 40.478 38.487 -0.024 0.000 1.235 19 N HN 0.840 nan 8.380 nan 0.000 0.496 20 E N 1.066 121.262 120.200 -0.006 0.000 2.489 20 E HA 0.404 4.754 4.350 0.001 0.000 0.232 20 E C 0.574 177.171 176.600 -0.006 0.000 0.990 20 E CA -0.509 55.888 56.400 -0.004 0.000 0.768 20 E CB -0.098 29.606 29.700 0.007 0.000 1.270 20 E HN 0.781 nan 8.360 nan 0.000 0.423 21 G N 4.549 113.342 108.800 -0.012 0.000 2.622 21 G HA2 -0.414 3.547 3.960 0.001 0.000 0.307 21 G HA3 -0.414 3.547 3.960 0.001 0.000 0.307 21 G C 0.585 175.479 174.900 -0.010 0.000 1.226 21 G CA 0.561 45.654 45.100 -0.012 0.000 0.997 21 G HN 0.719 nan 8.290 nan 0.000 0.551 22 D N 0.918 121.314 120.400 -0.007 0.000 2.328 22 D HA 0.211 4.852 4.640 0.001 0.000 0.226 22 D C 1.048 177.346 176.300 -0.003 0.000 1.066 22 D CA 0.974 54.971 54.000 -0.006 0.000 0.861 22 D CB 0.198 40.994 40.800 -0.006 0.000 0.912 22 D HN 0.554 nan 8.370 nan 0.000 0.521 23 Q N 1.416 121.216 119.800 -0.001 0.000 2.368 23 Q HA 0.372 4.712 4.340 0.001 0.000 0.256 23 Q C -2.686 173.317 176.000 0.005 0.000 0.980 23 Q CA -2.376 53.430 55.803 0.004 0.000 0.887 23 Q CB 1.641 30.383 28.738 0.007 0.000 1.221 23 Q HN -0.081 nan 8.270 nan 0.000 0.458 24 P HA 0.163 nan 4.420 nan 0.000 0.269 24 P C -1.002 176.310 177.300 0.020 0.000 1.209 24 P CA -0.063 63.043 63.100 0.010 0.000 0.776 24 P CB 0.679 32.385 31.700 0.010 0.000 0.876 25 R N 1.258 121.773 120.500 0.026 0.000 2.686 25 R HA 0.762 5.102 4.340 0.001 0.000 0.283 25 R C -1.315 175.020 176.300 0.059 0.000 0.978 25 R CA -0.966 55.159 56.100 0.043 0.000 0.897 25 R CB 2.191 32.517 30.300 0.044 0.000 1.192 25 R HN 0.332 nan 8.270 nan 0.000 0.457 26 V N 3.432 123.397 119.914 0.085 0.000 3.012 26 V HA 0.766 4.886 4.120 0.001 0.000 0.307 26 V C -1.481 174.717 176.094 0.174 0.000 1.166 26 V CA -0.673 61.703 62.300 0.127 0.000 0.974 26 V CB 2.359 34.261 31.823 0.131 0.000 1.040 26 V HN 0.872 nan 8.190 nan 0.000 0.428 27 R N 4.993 125.626 120.500 0.221 0.000 2.692 27 R HA 0.627 4.967 4.340 0.001 0.000 0.269 27 R C -3.469 172.930 176.300 0.164 0.000 1.030 27 R CA -1.843 54.391 56.100 0.224 0.000 0.882 27 R CB 1.398 31.817 30.300 0.199 0.000 1.250 27 R HN 0.474 nan 8.270 nan 0.000 0.465 28 P HA 0.330 nan 4.420 nan 0.000 0.275 28 P C -1.038 176.177 177.300 -0.142 0.000 1.227 28 P CA -0.158 62.683 63.100 -0.431 0.000 0.781 28 P CB 0.321 31.773 31.700 -0.412 0.000 0.906 29 F N 0.560 120.089 119.950 -0.702 0.000 2.579 29 F HA 0.610 5.137 4.527 0.001 0.000 0.324 29 F C 1.279 176.549 175.800 -0.884 0.000 1.058 29 F CA -0.249 57.321 58.000 -0.718 0.000 0.944 29 F CB 2.164 40.652 39.000 -0.852 0.000 1.245 29 F HN 0.421 nan 8.300 nan 0.000 0.477 30 G N 0.486 109.050 108.800 -0.393 0.000 4.008 30 G HA2 0.574 4.534 3.960 0.001 0.000 0.278 30 G HA3 0.574 4.534 3.960 0.001 0.000 0.278 30 G C -0.806 174.141 174.900 0.078 0.000 1.021 30 G CA 0.312 45.311 45.100 -0.168 0.000 0.833 30 G HN 0.820 nan 8.290 nan 0.000 0.454 31 A N -0.473 122.491 122.820 0.240 0.000 2.574 31 A HA 0.842 5.162 4.320 0.001 0.000 0.297 31 A C -1.831 176.099 177.584 0.577 0.000 1.062 31 A CA -0.566 51.699 52.037 0.379 0.000 0.686 31 A CB 2.221 21.396 19.000 0.291 0.000 1.285 31 A HN 0.655 nan 8.150 nan 0.000 0.403 32 V N 1.502 121.707 119.914 0.484 0.000 3.048 32 V HA 0.797 4.918 4.120 0.001 0.000 0.303 32 V C -1.426 174.928 176.094 0.434 0.000 1.214 32 V CA -0.357 62.191 62.300 0.414 0.000 0.984 32 V CB 2.123 34.101 31.823 0.260 0.000 1.054 32 V HN 1.484 nan 8.190 nan 0.000 0.430 33 F N 1.384 121.494 119.950 0.267 0.000 2.711 33 F HA 0.870 5.398 4.527 0.001 0.000 0.313 33 F C -0.800 175.164 175.800 0.272 0.000 1.141 33 F CA -0.932 57.200 58.000 0.219 0.000 0.941 33 F CB 1.697 40.801 39.000 0.173 0.000 1.349 33 F HN 0.569 nan 8.300 nan 0.000 0.464 34 E N 0.778 121.189 120.200 0.350 0.000 2.227 34 E HA 0.552 4.903 4.350 0.001 0.000 0.268 34 E C -2.285 174.565 176.600 0.416 0.000 0.907 34 E CA -0.922 55.652 56.400 0.291 0.000 0.786 34 E CB 2.974 32.806 29.700 0.220 0.000 1.191 34 E HN 0.803 nan 8.360 nan 0.000 0.411 35 Y N 1.125 121.568 120.300 0.239 0.000 2.330 35 Y HA 0.155 4.706 4.550 0.001 0.000 0.324 35 Y C -0.858 175.173 175.900 0.218 0.000 1.093 35 Y CA -0.570 57.633 58.100 0.172 0.000 1.103 35 Y CB 1.495 39.938 38.460 -0.028 0.000 1.183 35 Y HN 0.876 nan 8.280 nan 0.000 0.433 36 E N 4.298 124.466 120.200 -0.053 0.000 2.199 36 E HA -0.278 4.073 4.350 0.001 0.000 0.208 36 E C 1.043 177.845 176.600 0.337 0.000 1.310 36 E CA 1.155 57.606 56.400 0.085 0.000 0.709 36 E CB -1.236 28.463 29.700 -0.002 0.000 1.127 36 E HN 1.244 nan 8.360 nan 0.000 0.354 37 G N -0.550 108.506 108.800 0.427 0.000 2.176 37 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 37 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 37 G C 0.089 175.098 174.900 0.182 0.000 0.979 37 G CA 0.616 46.011 45.100 0.492 0.000 0.641 37 G HN 0.155 nan 8.290 nan 0.000 0.530 38 K N -0.423 120.110 120.400 0.222 0.000 2.267 38 K HA 0.707 5.028 4.320 0.001 0.000 0.246 38 K C -0.562 176.162 176.600 0.206 0.000 0.954 38 K CA -1.183 55.188 56.287 0.140 0.000 0.824 38 K CB 2.353 34.869 32.500 0.026 0.000 1.167 38 K HN 0.242 nan 8.250 nan 0.000 0.431 39 L N 2.539 123.829 121.223 0.111 0.000 2.264 39 L HA 0.347 4.687 4.340 0.001 0.000 0.289 39 L C -1.378 175.536 176.870 0.074 0.000 1.044 39 L CA -0.119 54.781 54.840 0.100 0.000 0.807 39 L CB 0.106 42.171 42.059 0.010 0.000 1.192 39 L HN 0.380 nan 8.230 nan 0.000 0.425 40 Y N 5.192 125.383 120.300 -0.183 0.000 2.468 40 Y HA 0.662 5.212 4.550 0.001 0.000 0.342 40 Y C 0.344 176.163 175.900 -0.136 0.000 1.021 40 Y CA -0.667 57.248 58.100 -0.309 0.000 1.079 40 Y CB 1.671 39.453 38.460 -1.131 0.000 1.226 40 Y HN 0.584 nan 8.280 nan 0.000 0.460 41 I N 0.299 121.017 120.570 0.248 0.000 3.206 41 I HA 0.918 5.089 4.170 0.001 0.000 0.313 41 I C -1.024 175.354 176.117 0.435 0.000 1.103 41 I CA -1.463 60.095 61.300 0.431 0.000 0.985 41 I CB 2.114 40.428 38.000 0.523 0.000 1.240 41 I HN 0.367 nan 8.210 nan 0.000 0.464 42 V N -0.175 120.013 119.914 0.456 0.000 2.864 42 V HA 0.903 5.023 4.120 0.001 0.000 0.314 42 V C -0.424 175.786 176.094 0.193 0.000 1.073 42 V CA -0.078 62.394 62.300 0.286 0.000 0.956 42 V CB 1.362 33.390 31.823 0.341 0.000 1.023 42 V HN 1.081 nan 8.190 nan 0.000 0.435 43 S N 1.745 117.485 115.700 0.067 0.000 2.800 43 S HA 0.671 5.141 4.470 0.001 0.000 0.293 43 S C -1.507 173.030 174.600 -0.105 0.000 1.209 43 S CA -0.119 58.118 58.200 0.061 0.000 0.884 43 S CB 1.744 65.111 63.200 0.279 0.000 1.244 43 S HN 1.704 nan 8.310 nan 0.000 0.540 44 N N 0.034 118.688 118.700 -0.076 0.000 2.284 44 N HA 0.364 5.105 4.740 0.001 0.000 0.289 44 N C -0.421 174.873 175.510 -0.360 0.000 1.179 44 N CA -0.582 52.352 53.050 -0.194 0.000 0.774 44 N CB 0.720 39.249 38.487 0.070 0.000 1.548 44 N HN 0.521 nan 8.380 nan 0.000 0.473 45 N N -0.694 117.668 118.700 -0.563 0.000 2.521 45 N HA -0.092 4.648 4.740 0.001 0.000 0.188 45 N C 0.669 176.044 175.510 -0.226 0.000 1.146 45 N CA 1.102 53.650 53.050 -0.837 0.000 0.893 45 N CB -0.382 37.649 38.487 -0.760 0.000 0.975 45 N HN 0.751 nan 8.380 nan 0.000 0.451 46 T N -3.893 110.610 114.554 -0.086 0.000 3.060 46 T HA 0.141 4.491 4.350 0.001 0.000 0.249 46 T C 0.517 175.258 174.700 0.067 0.000 1.079 46 T CA -0.256 61.855 62.100 0.017 0.000 1.013 46 T CB 0.050 68.931 68.868 0.023 0.000 0.975 46 T HN -0.105 nan 8.240 nan 0.000 0.518 47 K N 1.733 122.189 120.400 0.093 0.000 2.144 47 K HA 0.339 4.660 4.320 0.001 0.000 0.270 47 K C 0.874 177.573 176.600 0.166 0.000 1.005 47 K CA -0.405 55.959 56.287 0.128 0.000 0.932 47 K CB 1.454 34.042 32.500 0.146 0.000 1.021 47 K HN 0.164 nan 8.250 nan 0.000 0.462 48 K N 0.473 120.949 120.400 0.126 0.000 2.074 48 K HA -0.200 4.121 4.320 0.001 0.000 0.209 48 K C 2.047 178.723 176.600 0.127 0.000 1.048 48 K CA 1.527 57.882 56.287 0.112 0.000 0.926 48 K CB -0.239 32.311 32.500 0.083 0.000 0.713 48 K HN 0.625 nan 8.250 nan 0.000 0.444 49 C N 0.662 120.058 119.300 0.161 0.000 2.429 49 C HA -0.151 4.309 4.460 0.001 0.000 0.277 49 C C 2.414 177.500 174.990 0.160 0.000 1.262 49 C CA 0.530 59.649 59.018 0.169 0.000 1.733 49 C CB -1.029 26.872 27.740 0.268 0.000 2.010 49 C HN 0.499 nan 8.230 nan 0.000 0.483 50 F N 1.770 121.765 119.950 0.075 0.000 2.102 50 F HA -0.081 4.447 4.527 0.001 0.000 0.298 50 F C 2.328 178.134 175.800 0.011 0.000 1.105 50 F CA 2.160 60.185 58.000 0.041 0.000 1.239 50 F CB -0.462 38.559 39.000 0.036 0.000 0.991 50 F HN 0.171 nan 8.300 nan 0.000 0.474 51 K N 0.009 120.490 120.400 0.136 0.000 2.103 51 K HA -0.164 4.156 4.320 0.001 0.000 0.207 51 K C 1.131 177.681 176.600 -0.083 0.000 1.048 51 K CA 1.073 57.374 56.287 0.023 0.000 0.930 51 K CB -0.319 32.242 32.500 0.102 0.000 0.716 51 K HN 0.419 nan 8.250 nan 0.000 0.444 55 Q N 2.387 122.094 119.800 -0.156 0.000 2.119 55 Q HA -0.023 4.317 4.340 0.001 0.000 0.201 55 Q C 0.593 176.533 176.000 -0.100 0.000 0.972 55 Q CA 1.946 57.688 55.803 -0.102 0.000 0.847 55 Q CB 0.099 28.794 28.738 -0.072 0.000 0.903 55 Q HN 0.454 nan 8.270 nan 0.000 0.433 56 N N -0.511 118.119 118.700 -0.117 0.000 2.558 56 N HA 0.217 4.957 4.740 0.001 0.000 0.285 56 N C -2.495 172.930 175.510 -0.143 0.000 1.112 56 N CA -1.769 51.215 53.050 -0.109 0.000 0.857 56 N CB 1.786 40.223 38.487 -0.083 0.000 1.376 56 N HN -0.055 nan 8.380 nan 0.000 0.526 57 P HA -0.017 nan 4.420 nan 0.000 0.237 57 P C -0.447 176.734 177.300 -0.199 0.000 1.178 57 P CA 0.511 63.487 63.100 -0.208 0.000 0.766 57 P CB 0.378 31.952 31.700 -0.209 0.000 0.876 58 K N 1.103 121.419 120.400 -0.141 0.000 2.379 58 K HA 0.315 4.635 4.320 0.001 0.000 0.284 58 K C 0.418 176.957 176.600 -0.102 0.000 1.044 58 K CA -0.224 55.997 56.287 -0.109 0.000 0.974 58 K CB 1.069 33.525 32.500 -0.074 0.000 0.962 58 K HN -0.033 nan 8.250 nan 0.000 0.474 59 V N -0.632 119.231 119.914 -0.086 0.000 3.160 59 V HA 0.597 4.717 4.120 0.001 0.000 0.310 59 V C -1.085 175.026 176.094 0.029 0.000 1.181 59 V CA -0.944 61.325 62.300 -0.052 0.000 1.047 59 V CB 2.084 33.840 31.823 -0.113 0.000 1.068 59 V HN 0.864 nan 8.190 nan 0.000 0.441 60 E N 0.527 120.756 120.200 0.047 0.000 2.331 60 E HA 0.708 5.059 4.350 0.001 0.000 0.275 60 E C -1.838 174.824 176.600 0.104 0.000 0.895 60 E CA -0.806 55.640 56.400 0.076 0.000 0.753 60 E CB 2.544 32.271 29.700 0.045 0.000 1.216 60 E HN 0.818 nan 8.360 nan 0.000 0.434 61 I N 2.144 122.785 120.570 0.117 0.000 2.530 61 I HA 0.434 4.605 4.170 0.001 0.000 0.297 61 I C -0.306 175.910 176.117 0.164 0.000 1.011 61 I CA -0.572 60.825 61.300 0.162 0.000 1.107 61 I CB 2.066 40.135 38.000 0.115 0.000 1.285 61 I HN 0.353 nan 8.210 nan 0.000 0.436 62 S N 2.791 118.652 115.700 0.268 0.000 2.588 62 S HA 0.955 5.426 4.470 0.001 0.000 0.275 62 S C -0.686 174.173 174.600 0.431 0.000 1.130 62 S CA -0.291 58.083 58.200 0.290 0.000 0.855 62 S CB 2.055 65.394 63.200 0.232 0.000 1.116 62 S HN 0.965 nan 8.310 nan 0.000 0.472 66 K N -0.434 119.945 120.400 -0.035 0.000 2.417 66 K HA 0.254 4.574 4.320 0.001 0.000 0.196 66 K C 0.106 176.724 176.600 0.030 0.000 1.023 66 K CA 0.310 56.603 56.287 0.009 0.000 1.122 66 K CB 0.243 32.743 32.500 -0.001 0.000 0.850 66 K HN 0.349 nan 8.250 nan 0.000 0.521 67 K N -0.118 120.308 120.400 0.044 0.000 2.478 67 K HA 0.110 4.431 4.320 0.001 0.000 0.205 67 K C 0.385 177.050 176.600 0.109 0.000 1.033 67 K CA 0.107 56.433 56.287 0.065 0.000 1.091 67 K CB 1.338 33.873 32.500 0.058 0.000 0.844 67 K HN 0.238 nan 8.250 nan 0.000 0.507 68 G N 1.828 110.710 108.800 0.136 0.000 2.153 68 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 68 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 68 G C -0.200 174.879 174.900 0.299 0.000 0.994 68 G CA 0.219 45.433 45.100 0.190 0.000 0.698 68 G HN 0.363 nan 8.290 nan 0.000 0.521 69 Q N -1.307 118.688 119.800 0.325 0.000 2.226 69 Q HA 0.644 4.985 4.340 0.001 0.000 0.256 69 Q C 0.020 176.408 176.000 0.647 0.000 0.962 69 Q CA -0.680 55.369 55.803 0.410 0.000 0.887 69 Q CB 1.226 30.209 28.738 0.410 0.000 1.282 69 Q HN 0.645 nan 8.270 nan 0.000 0.449 70 W N 1.084 122.534 121.300 0.250 0.000 2.950 70 W HA 0.754 5.414 4.660 0.001 0.000 0.340 70 W C -1.771 174.705 176.519 -0.072 0.000 1.139 70 W CA -1.074 56.398 57.345 0.212 0.000 1.188 70 W CB 0.732 30.270 29.460 0.129 0.000 1.426 70 W HN 0.546 nan 8.180 nan 0.000 0.531 71 I N 3.109 123.704 120.570 0.043 0.000 2.562 71 I HA 0.532 4.702 4.170 0.001 0.000 0.301 71 I C -0.607 175.521 176.117 0.018 0.000 1.003 71 I CA -1.283 59.868 61.300 -0.248 0.000 1.127 71 I CB 1.170 38.934 38.000 -0.393 0.000 1.304 71 I HN 0.520 nan 8.210 nan 0.000 0.446 72 R N 7.097 127.540 120.500 -0.096 0.000 2.409 72 R HA 0.472 4.812 4.340 0.001 0.000 0.313 72 R C -1.628 174.586 176.300 -0.144 0.000 0.953 72 R CA -0.833 55.244 56.100 -0.038 0.000 0.849 72 R CB 1.607 31.893 30.300 -0.023 0.000 1.171 72 R HN 0.461 nan 8.270 nan 0.000 0.458 73 L N 2.223 123.382 121.223 -0.107 0.000 2.342 73 L HA 0.426 4.767 4.340 0.001 0.000 0.276 73 L C -0.794 176.029 176.870 -0.079 0.000 0.997 73 L CA 0.036 54.771 54.840 -0.174 0.000 0.838 73 L CB 1.964 43.884 42.059 -0.232 0.000 1.224 73 L HN 0.475 nan 8.230 nan 0.000 0.416 74 T N 3.559 118.066 114.554 -0.078 0.000 2.829 74 T HA 0.932 5.282 4.350 0.001 0.000 0.282 74 T C 0.161 174.899 174.700 0.065 0.000 0.990 74 T CA -0.102 62.000 62.100 0.003 0.000 1.028 74 T CB 1.561 70.407 68.868 -0.038 0.000 0.951 74 T HN 0.919 nan 8.240 nan 0.000 0.460 75 G N 1.520 110.416 108.800 0.160 0.000 2.427 75 G HA2 0.541 4.501 3.960 0.001 0.000 0.306 75 G HA3 0.541 4.501 3.960 0.001 0.000 0.306 75 G C -2.079 172.838 174.900 0.028 0.000 1.280 75 G CA -0.791 44.423 45.100 0.190 0.000 0.837 75 G HN 0.580 nan 8.290 nan 0.000 0.482 76 E N -0.874 119.284 120.200 -0.070 0.000 2.266 76 E HA 0.575 4.925 4.350 0.001 0.000 0.268 76 E C -0.599 175.718 176.600 -0.472 0.000 0.879 76 E CA -0.957 55.297 56.400 -0.243 0.000 0.762 76 E CB 2.985 32.582 29.700 -0.172 0.000 1.199 76 E HN 0.712 nan 8.360 nan 0.000 0.422 77 V N -1.441 118.139 119.914 -0.557 0.000 2.815 77 V HA 0.967 5.088 4.120 0.001 0.000 0.314 77 V C -0.645 175.112 176.094 -0.562 0.000 1.064 77 V CA -0.791 61.093 62.300 -0.693 0.000 0.952 77 V CB 1.585 32.971 31.823 -0.728 0.000 1.020 77 V HN 0.733 nan 8.190 nan 0.000 0.439 78 A N 2.343 124.738 122.820 -0.709 0.000 2.393 78 A HA 0.716 5.037 4.320 0.001 0.000 0.306 78 A C -0.422 176.916 177.584 -0.409 0.000 1.050 78 A CA -0.717 50.974 52.037 -0.578 0.000 0.724 78 A CB 1.186 19.752 19.000 -0.722 0.000 1.248 78 A HN 1.103 nan 8.150 nan 0.000 0.424 79 N N 1.345 119.934 118.700 -0.185 0.000 2.492 79 N HA 0.232 4.973 4.740 0.001 0.000 0.260 79 N C -1.035 174.544 175.510 0.116 0.000 1.215 79 N CA 0.620 53.677 53.050 0.013 0.000 0.923 79 N CB 0.677 39.213 38.487 0.081 0.000 1.092 79 N HN 0.548 nan 8.380 nan 0.000 0.448 80 D N 1.527 122.052 120.400 0.208 0.000 2.505 80 D HA 0.210 4.850 4.640 0.001 0.000 0.250 80 D C -0.630 175.741 176.300 0.119 0.000 1.164 80 D CA -0.416 53.725 54.000 0.236 0.000 0.870 80 D CB 0.811 41.858 40.800 0.411 0.000 1.160 80 D HN 0.455 nan 8.370 nan 0.000 0.549 81 D N 2.200 122.647 120.400 0.080 0.000 2.349 81 D HA 0.006 4.646 4.640 0.001 0.000 0.224 81 D C 0.353 176.659 176.300 0.010 0.000 1.029 81 D CA 0.175 54.196 54.000 0.034 0.000 0.879 81 D CB 0.383 41.206 40.800 0.039 0.000 0.906 81 D HN 0.256 nan 8.370 nan 0.000 0.528 82 R N 1.039 121.542 120.500 0.006 0.000 2.484 82 R HA 0.134 4.474 4.340 0.001 0.000 0.293 82 R C 1.466 177.743 176.300 -0.038 0.000 1.023 82 R CA -0.030 56.059 56.100 -0.018 0.000 1.037 82 R CB 0.926 31.202 30.300 -0.040 0.000 0.951 82 R HN 0.014 nan 8.270 nan 0.000 0.418 83 R N 1.971 122.464 120.500 -0.012 0.000 2.117 83 R HA -0.254 4.086 4.340 0.001 0.000 0.243 83 R C 1.863 178.150 176.300 -0.021 0.000 1.143 83 R CA 1.924 58.023 56.100 -0.002 0.000 0.968 83 R CB -0.051 30.258 30.300 0.014 0.000 0.863 83 R HN 0.685 nan 8.270 nan 0.000 0.444 84 E N 0.130 120.311 120.200 -0.031 0.000 2.110 84 E HA -0.157 4.193 4.350 0.001 0.000 0.193 84 E C 1.742 178.272 176.600 -0.116 0.000 0.988 84 E CA 1.199 57.587 56.400 -0.019 0.000 0.804 84 E CB 0.231 29.957 29.700 0.044 0.000 0.745 84 E HN 0.129 nan 8.360 nan 0.000 0.458 85 V N 1.132 120.867 119.914 -0.298 0.000 2.379 85 V HA -0.193 3.927 4.120 0.001 0.000 0.245 85 V C 2.153 178.096 176.094 -0.252 0.000 1.044 85 V CA 1.757 63.740 62.300 -0.528 0.000 1.036 85 V CB -0.357 31.076 31.823 -0.650 0.000 0.664 85 V HN 0.197 nan 8.190 nan 0.000 0.453 86 K N 0.088 120.419 120.400 -0.116 0.000 2.097 86 K HA -0.189 4.131 4.320 0.001 0.000 0.206 86 K C 2.137 178.775 176.600 0.063 0.000 1.049 86 K CA 1.574 57.888 56.287 0.045 0.000 0.933 86 K CB -0.169 32.408 32.500 0.128 0.000 0.717 86 K HN 0.545 nan 8.250 nan 0.000 0.442 87 E N 0.831 121.029 120.200 -0.002 0.000 2.051 87 E HA -0.207 4.144 4.350 0.001 0.000 0.192 87 E C 1.963 178.528 176.600 -0.058 0.000 0.991 87 E CA 0.942 57.334 56.400 -0.014 0.000 0.799 87 E CB -0.068 29.632 29.700 -0.000 0.000 0.748 87 E HN 0.093 nan 8.360 nan 0.000 0.449 88 L N 0.840 122.014 121.223 -0.082 0.000 2.093 88 L HA -0.097 4.244 4.340 0.001 0.000 0.208 88 L C 2.156 178.828 176.870 -0.330 0.000 1.085 88 L CA 1.876 56.650 54.840 -0.109 0.000 0.755 88 L CB -0.602 41.483 42.059 0.044 0.000 0.904 88 L HN 0.045 nan 8.230 nan 0.000 0.435 89 A N -0.351 122.136 122.820 -0.556 0.000 1.883 89 A HA -0.204 4.116 4.320 0.001 0.000 0.217 89 A C 2.240 179.640 177.584 -0.307 0.000 1.186 89 A CA 2.165 53.712 52.037 -0.815 0.000 0.624 89 A CB -0.985 17.713 19.000 -0.505 0.000 0.822 89 A HN 0.510 nan 8.150 nan 0.000 0.444 90 L N -0.887 120.245 121.223 -0.152 0.000 2.201 90 L HA -0.162 4.179 4.340 0.001 0.000 0.212 90 L C 2.460 179.271 176.870 -0.099 0.000 1.105 90 L CA 1.292 56.056 54.840 -0.125 0.000 0.775 90 L CB -0.491 41.491 42.059 -0.129 0.000 0.913 90 L HN 0.494 nan 8.230 nan 0.000 0.440 91 E N 0.224 120.364 120.200 -0.099 0.000 2.076 91 E HA -0.089 4.261 4.350 0.001 0.000 0.190 91 E C 2.324 178.891 176.600 -0.055 0.000 0.979 91 E CA 0.943 57.305 56.400 -0.064 0.000 0.807 91 E CB -0.077 29.595 29.700 -0.047 0.000 0.761 91 E HN 0.457 nan 8.360 nan 0.000 0.454 92 A N 1.003 123.767 122.820 -0.093 0.000 1.968 92 A HA -0.008 4.313 4.320 0.001 0.000 0.217 92 A C 1.312 178.900 177.584 0.006 0.000 1.169 92 A CA 0.662 52.677 52.037 -0.036 0.000 0.638 92 A CB 0.404 19.375 19.000 -0.048 0.000 0.812 92 A HN 0.078 nan 8.150 nan 0.000 0.446 93 V N 1.196 121.096 119.914 -0.022 0.000 2.313 93 V HA 0.193 4.314 4.120 0.001 0.000 0.262 93 V C -2.006 174.088 176.094 -0.001 0.000 1.011 93 V CA -0.789 61.530 62.300 0.032 0.000 0.858 93 V CB 1.160 33.041 31.823 0.097 0.000 1.104 93 V HN 0.274 nan 8.190 nan 0.000 0.456 94 P HA -0.121 nan 4.420 nan 0.000 0.222 94 P C 1.797 179.078 177.300 -0.031 0.000 1.147 94 P CA 1.435 64.519 63.100 -0.028 0.000 0.790 94 P CB 0.250 31.938 31.700 -0.020 0.000 0.780 95 S N 0.177 115.868 115.700 -0.015 0.000 2.419 95 S HA -0.155 4.316 4.470 0.001 0.000 0.235 95 S C 1.995 176.570 174.600 -0.042 0.000 1.019 95 S CA 1.002 59.187 58.200 -0.024 0.000 0.982 95 S CB -1.748 61.447 63.200 -0.008 0.000 0.789 95 S HN 0.122 nan 8.310 nan 0.000 0.490 96 L N 0.821 122.027 121.223 -0.029 0.000 2.191 96 L HA -0.042 4.299 4.340 0.001 0.000 0.212 96 L C 2.630 179.429 176.870 -0.119 0.000 1.103 96 L CA 1.252 56.073 54.840 -0.031 0.000 0.769 96 L CB -0.522 41.510 42.059 -0.045 0.000 0.908 96 L HN 0.338 nan 8.230 nan 0.000 0.438 97 K N -0.172 120.157 120.400 -0.118 0.000 2.209 97 K HA -0.066 4.255 4.320 0.001 0.000 0.204 97 K C 0.706 177.229 176.600 -0.128 0.000 1.048 97 K CA 0.254 56.466 56.287 -0.125 0.000 0.940 97 K CB -0.317 32.128 32.500 -0.091 0.000 0.729 97 K HN 0.350 nan 8.250 nan 0.000 0.451 101 S N -0.994 114.695 115.700 -0.017 0.000 2.627 101 S HA 0.611 5.081 4.470 0.001 0.000 0.283 101 S C 0.315 174.944 174.600 0.048 0.000 1.127 101 S CA -0.280 57.902 58.200 -0.030 0.000 0.863 101 S CB 1.255 64.445 63.200 -0.016 0.000 1.121 101 S HN 1.128 nan 8.310 nan 0.000 0.479 102 V N -1.859 118.088 119.914 0.055 0.000 2.626 102 V HA 0.045 4.165 4.120 0.001 0.000 0.252 102 V C 0.595 176.748 176.094 0.100 0.000 1.067 102 V CA 1.757 64.125 62.300 0.114 0.000 1.081 102 V CB -0.815 31.051 31.823 0.071 0.000 0.686 102 V HN 0.840 nan 8.190 nan 0.000 0.468 103 D N 1.000 121.439 120.400 0.065 0.000 2.501 103 D HA 0.084 4.724 4.640 0.001 0.000 0.226 103 D C 0.980 177.311 176.300 0.051 0.000 1.198 103 D CA 0.723 54.753 54.000 0.050 0.000 0.830 103 D CB 0.392 41.211 40.800 0.032 0.000 1.014 103 D HN 0.771 nan 8.370 nan 0.000 0.496 104 D N -0.273 120.172 120.400 0.075 0.000 2.363 104 D HA -0.021 4.620 4.640 0.001 0.000 0.220 104 D C 1.654 177.995 176.300 0.068 0.000 0.994 104 D CA 0.701 54.745 54.000 0.074 0.000 0.890 104 D CB -0.201 40.662 40.800 0.105 0.000 0.906 104 D HN 0.166 nan 8.370 nan 0.000 0.530 105 G N 0.800 109.635 108.800 0.057 0.000 2.168 105 G HA2 -0.346 3.614 3.960 0.001 0.000 0.263 105 G HA3 -0.346 3.614 3.960 0.001 0.000 0.263 105 G C 0.906 175.815 174.900 0.015 0.000 0.977 105 G CA 0.973 46.090 45.100 0.029 0.000 0.659 105 G HN 0.695 nan 8.290 nan 0.000 0.533 106 I N -5.124 115.475 120.570 0.049 0.000 4.578 106 I HA 0.577 4.748 4.170 0.001 0.000 0.312 106 I C 0.975 177.080 176.117 -0.021 0.000 1.224 106 I CA -0.635 60.679 61.300 0.022 0.000 1.318 106 I CB 0.177 38.239 38.000 0.105 0.000 1.388 106 I HN 0.015 nan 8.210 nan 0.000 0.461 107 F N 3.966 123.821 119.950 -0.158 0.000 2.608 107 F HA 0.563 5.090 4.527 0.001 0.000 0.380 107 F C 0.255 175.868 175.800 -0.312 0.000 1.083 107 F CA -0.604 57.143 58.000 -0.422 0.000 1.266 107 F CB 0.414 39.212 39.000 -0.337 0.000 1.076 107 F HN 0.239 nan 8.300 nan 0.000 0.574 108 A N 5.802 128.129 122.820 -0.822 0.000 2.475 108 A HA 0.759 5.079 4.320 0.001 0.000 0.301 108 A C -1.346 175.889 177.584 -0.583 0.000 1.059 108 A CA -0.186 51.477 52.037 -0.623 0.000 0.710 108 A CB 1.563 20.284 19.000 -0.466 0.000 1.288 108 A HN 1.323 nan 8.150 nan 0.000 0.408 109 V N -0.336 119.416 119.914 -0.270 0.000 2.789 109 V HA 0.930 5.051 4.120 0.001 0.000 0.311 109 V C -1.203 175.023 176.094 0.220 0.000 1.073 109 V CA -0.839 61.487 62.300 0.044 0.000 0.921 109 V CB 1.136 33.059 31.823 0.167 0.000 1.009 109 V HN 0.752 nan 8.190 nan 0.000 0.426 110 L N 5.002 126.368 121.223 0.238 0.000 2.422 110 L HA 0.770 5.110 4.340 0.001 0.000 0.264 110 L C -0.742 176.039 176.870 -0.148 0.000 0.984 110 L CA -0.535 54.328 54.840 0.038 0.000 0.819 110 L CB 2.112 44.134 42.059 -0.061 0.000 1.330 110 L HN 0.916 nan 8.230 nan 0.000 0.410 111 Y N -0.560 119.427 120.300 -0.521 0.000 2.524 111 Y HA 0.746 5.296 4.550 0.001 0.000 0.344 111 Y C -0.933 174.717 175.900 -0.416 0.000 1.012 111 Y CA -1.765 55.899 58.100 -0.725 0.000 1.068 111 Y CB 0.812 38.454 38.460 -1.364 0.000 1.249 111 Y HN 0.294 nan 8.280 nan 0.000 0.468 112 F N 2.114 121.921 119.950 -0.239 0.000 2.502 112 F HA 0.176 4.703 4.527 0.001 0.000 0.371 112 F C 1.598 177.325 175.800 -0.122 0.000 1.083 112 F CA 0.477 58.359 58.000 -0.197 0.000 1.174 112 F CB 1.221 40.151 39.000 -0.116 0.000 1.096 112 F HN 0.814 nan 8.300 nan 0.000 0.545 113 T N -0.270 114.199 114.554 -0.141 0.000 3.014 113 T HA 0.067 4.417 4.350 0.001 0.000 0.263 113 T C 0.258 174.972 174.700 0.022 0.000 1.078 113 T CA 0.418 62.494 62.100 -0.040 0.000 1.135 113 T CB -0.195 68.583 68.868 -0.150 0.000 0.895 113 T HN 0.610 nan 8.240 nan 0.000 0.480 114 K N -1.004 119.421 120.400 0.041 0.000 2.607 114 K HA 0.657 4.977 4.320 0.001 0.000 0.287 114 K C -0.929 175.729 176.600 0.097 0.000 0.996 114 K CA -1.094 55.215 56.287 0.037 0.000 0.876 114 K CB 1.376 33.874 32.500 -0.003 0.000 1.496 114 K HN 0.230 nan 8.250 nan 0.000 0.415 115 G N 0.589 109.406 108.800 0.030 0.000 2.368 115 G HA2 0.411 4.371 3.960 0.001 0.000 0.293 115 G HA3 0.411 4.371 3.960 0.001 0.000 0.293 115 G C -2.006 172.843 174.900 -0.085 0.000 1.467 115 G CA -0.696 44.406 45.100 0.003 0.000 0.804 115 G HN 0.405 nan 8.290 nan 0.000 0.535 116 E N -0.606 119.504 120.200 -0.149 0.000 2.256 116 E HA 0.636 4.986 4.350 0.001 0.000 0.268 116 E C -0.266 176.081 176.600 -0.422 0.000 0.877 116 E CA -0.610 55.637 56.400 -0.256 0.000 0.757 116 E CB 2.265 31.851 29.700 -0.190 0.000 1.183 116 E HN 0.898 nan 8.360 nan 0.000 0.418 117 G N 0.771 109.067 108.800 -0.840 0.000 2.481 117 G HA2 0.633 4.594 3.960 0.001 0.000 0.315 117 G HA3 0.633 4.594 3.960 0.001 0.000 0.315 117 G C -0.855 173.396 174.900 -1.081 0.000 1.231 117 G CA -0.369 44.065 45.100 -1.110 0.000 0.968 117 G HN 0.253 nan 8.290 nan 0.000 0.482 118 T N 1.200 115.374 114.554 -0.634 0.000 2.881 118 T HA 0.500 4.850 4.350 0.001 0.000 0.290 118 T C -0.402 174.056 174.700 -0.403 0.000 1.000 118 T CA -0.156 61.678 62.100 -0.443 0.000 0.978 118 T CB 1.306 69.982 68.868 -0.319 0.000 0.997 118 T HN 0.363 nan 8.240 nan 0.000 0.443 119 I N 2.203 122.567 120.570 -0.342 0.000 2.378 119 I HA 0.531 4.701 4.170 0.001 0.000 0.291 119 I C -0.008 175.818 176.117 -0.485 0.000 0.992 119 I CA -0.666 60.355 61.300 -0.465 0.000 1.154 119 I CB 1.287 39.049 38.000 -0.396 0.000 1.315 119 I HN 0.616 nan 8.210 nan 0.000 0.448 120 C N 4.677 123.510 119.300 -0.778 0.000 2.667 120 C HA 0.823 5.284 4.460 0.001 0.000 0.323 120 C C 0.029 174.599 174.990 -0.699 0.000 1.214 120 C CA -0.068 58.432 59.018 -0.864 0.000 1.721 120 C CB 1.889 28.812 27.740 -1.362 0.000 2.275 120 C HN 0.837 nan 8.230 nan 0.000 0.491 121 S N 0.390 115.868 115.700 -0.372 0.000 2.667 121 S HA 0.777 5.247 4.470 0.001 0.000 0.292 121 S C -0.321 174.351 174.600 0.120 0.000 1.126 121 S CA -0.202 57.974 58.200 -0.039 0.000 0.881 121 S CB 0.884 64.095 63.200 0.018 0.000 1.132 121 S HN 1.545 nan 8.310 nan 0.000 0.492 122 F N 1.810 121.905 119.950 0.241 0.000 2.613 122 F HA 0.617 5.145 4.527 0.001 0.000 0.341 122 F C 0.571 176.437 175.800 0.109 0.000 1.288 122 F CA -0.174 57.947 58.000 0.202 0.000 1.103 122 F CB -1.357 37.746 39.000 0.172 0.000 1.423 122 F HN 0.676 nan 8.300 nan 0.000 0.651 127 E N 0.957 121.090 120.200 -0.112 0.000 2.156 127 E HA 0.624 4.975 4.350 0.001 0.000 0.279 127 E C -0.842 175.731 176.600 -0.046 0.000 0.965 127 E CA -0.450 55.925 56.400 -0.041 0.000 0.789 127 E CB 0.867 30.564 29.700 -0.006 0.000 1.098 127 E HN 0.583 nan 8.360 nan 0.000 0.397 128 T N 1.291 115.827 114.554 -0.030 0.000 2.912 128 T HA 0.744 5.094 4.350 0.001 0.000 0.288 128 T C -0.448 174.266 174.700 0.025 0.000 1.030 128 T CA -0.779 61.243 62.100 -0.130 0.000 1.020 128 T CB 0.802 69.573 68.868 -0.162 0.000 1.056 128 T HN 0.437 nan 8.240 nan 0.000 0.480 129 F N -1.770 118.115 119.950 -0.109 0.000 2.713 129 F HA 0.797 5.325 4.527 0.001 0.000 0.311 129 F C -1.071 174.669 175.800 -0.100 0.000 1.141 129 F CA -1.211 56.732 58.000 -0.095 0.000 0.939 129 F CB 1.097 40.039 39.000 -0.097 0.000 1.325 129 F HN 0.591 nan 8.300 nan 0.000 0.453 130 S N 1.877 117.647 115.700 0.117 0.000 2.503 130 S HA 0.710 5.181 4.470 0.001 0.000 0.301 130 S C -0.279 174.374 174.600 0.088 0.000 1.087 130 S CA -0.808 57.403 58.200 0.018 0.000 1.042 130 S CB 1.454 64.641 63.200 -0.022 0.000 1.043 130 S HN 0.643 nan 8.310 nan 0.000 0.489 131 L N 0.000 121.241 121.223 0.030 0.000 2.949 131 L HA 0.000 4.340 4.340 0.001 0.000 0.249 131 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 131 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502