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 2ja5_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 N N 0.847 119.554 118.700 0.012 0.000 2.701 3 N HA 0.638 5.378 4.740 -0.000 0.000 0.290 3 N C -0.833 174.694 175.510 0.028 0.000 1.338 3 N CA -0.277 52.786 53.050 0.023 0.000 0.799 3 N CB 1.907 40.414 38.487 0.034 0.000 1.491 3 N HN 0.195 nan 8.380 nan 0.000 0.540 4 T N 0.514 115.093 114.554 0.042 0.000 2.923 4 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 4 T C 1.074 175.826 174.700 0.087 0.000 0.995 4 T CA -0.376 61.758 62.100 0.056 0.000 0.985 4 T CB 0.931 69.834 68.868 0.058 0.000 1.114 4 T HN 0.294 nan 8.240 nan 0.000 0.548 5 L N -0.289 121.009 121.223 0.125 0.000 3.515 5 L HA 0.510 4.850 4.340 -0.000 0.000 0.322 5 L C -0.878 176.170 176.870 0.296 0.000 1.225 5 L CA -0.015 54.930 54.840 0.174 0.000 1.104 5 L CB 0.676 42.832 42.059 0.161 0.000 1.506 5 L HN 0.482 nan 8.230 nan 0.000 0.624 6 F N 0.195 120.184 119.950 0.064 0.000 2.660 6 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 6 F C -1.985 173.871 175.800 0.093 0.000 1.099 6 F CA -0.833 57.217 58.000 0.085 0.000 1.061 6 F CB 1.496 40.531 39.000 0.058 0.000 1.300 6 F HN -0.238 nan 8.300 nan 0.000 0.479 7 D N 4.305 124.346 120.400 -0.599 0.000 2.879 7 D HA 0.465 5.105 4.640 -0.000 0.000 0.236 7 D C -1.880 174.099 176.300 -0.535 0.000 1.171 7 D CA 0.212 54.004 54.000 -0.346 0.000 0.868 7 D CB 2.519 43.221 40.800 -0.164 0.000 1.598 7 D HN 0.702 nan 8.370 nan 0.000 0.497 8 D N 1.793 122.056 120.400 -0.228 0.000 2.926 8 D HA 0.242 4.882 4.640 -0.000 0.000 0.282 8 D C -1.339 174.925 176.300 -0.059 0.000 1.201 8 D CA -0.355 53.503 54.000 -0.236 0.000 0.735 8 D CB 1.284 41.842 40.800 -0.403 0.000 1.257 8 D HN 0.319 nan 8.370 nan 0.000 0.428 9 I N 1.715 122.152 120.570 -0.221 0.000 2.509 9 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 9 I C -0.699 175.295 176.117 -0.205 0.000 1.020 9 I CA -0.639 60.639 61.300 -0.035 0.000 1.088 9 I CB 1.454 39.441 38.000 -0.020 0.000 1.267 9 I HN 0.170 nan 8.210 nan 0.000 0.430 10 F N 2.678 122.665 119.950 0.061 0.000 2.618 10 F HA 0.576 5.103 4.527 0.000 0.000 0.332 10 F C -0.046 175.784 175.800 0.051 0.000 1.061 10 F CA -0.829 57.206 58.000 0.058 0.000 0.974 10 F CB 1.374 40.413 39.000 0.065 0.000 1.310 10 F HN 0.313 nan 8.300 nan 0.000 0.491 11 Q N 0.915 120.864 119.800 0.249 0.000 2.321 11 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 11 Q C -1.671 174.408 176.000 0.133 0.000 1.032 11 Q CA -0.743 55.149 55.803 0.149 0.000 0.784 11 Q CB 2.223 31.015 28.738 0.092 0.000 1.264 11 Q HN 0.563 nan 8.270 nan 0.000 0.448 12 V N 3.882 123.857 119.914 0.102 0.000 2.425 12 V HA -0.048 4.072 4.120 -0.000 0.000 0.276 12 V C 1.427 177.555 176.094 0.056 0.000 1.017 12 V CA 0.967 63.311 62.300 0.073 0.000 1.062 12 V CB 0.396 32.254 31.823 0.057 0.000 0.997 12 V HN 0.970 nan 8.190 nan 0.000 0.476 13 S N 3.191 118.923 115.700 0.054 0.000 2.387 13 S HA -0.001 4.469 4.470 -0.000 0.000 0.226 13 S C 0.581 175.200 174.600 0.032 0.000 1.026 13 S CA 0.745 58.971 58.200 0.042 0.000 0.972 13 S CB 0.201 63.426 63.200 0.041 0.000 0.814 13 S HN 0.837 nan 8.310 nan 0.000 0.477 14 E N -0.681 119.537 120.200 0.030 0.000 2.400 14 E HA 0.453 4.803 4.350 -0.000 0.000 0.285 14 E C -2.160 174.455 176.600 0.025 0.000 1.005 14 E CA -0.603 55.812 56.400 0.024 0.000 0.816 14 E CB 2.072 31.784 29.700 0.021 0.000 1.220 14 E HN 0.088 nan 8.360 nan 0.000 0.426 15 V N 2.956 122.884 119.914 0.023 0.000 2.435 15 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 15 V C -0.645 175.465 176.094 0.026 0.000 1.030 15 V CA -0.356 61.960 62.300 0.027 0.000 0.881 15 V CB 1.685 33.521 31.823 0.022 0.000 0.983 15 V HN 0.692 nan 8.190 nan 0.000 0.445 16 D N 5.922 126.342 120.400 0.034 0.000 2.593 16 D HA 0.554 5.194 4.640 -0.000 0.000 0.251 16 D C -2.794 173.530 176.300 0.041 0.000 1.140 16 D CA -1.484 52.533 54.000 0.029 0.000 0.855 16 D CB 2.819 43.632 40.800 0.021 0.000 1.267 16 D HN 0.329 nan 8.370 nan 0.000 0.532 17 P HA 0.314 nan 4.420 nan 0.000 0.206 17 P C -0.127 177.167 177.300 -0.010 0.000 1.849 17 P CA -0.548 62.578 63.100 0.044 0.000 1.229 17 P CB 1.037 32.767 31.700 0.050 0.000 1.673 18 G N 2.994 111.744 108.800 -0.083 0.000 3.064 18 G HA2 0.137 4.097 3.960 -0.000 0.000 0.286 18 G HA3 0.137 4.097 3.960 -0.000 0.000 0.286 18 G C 0.536 175.272 174.900 -0.273 0.000 0.834 18 G CA -0.527 44.473 45.100 -0.166 0.000 1.856 18 G HN 0.411 nan 8.290 nan 0.000 0.559 19 R N -0.296 120.132 120.500 -0.120 0.000 3.654 19 R HA -0.174 4.166 4.340 -0.000 0.000 0.302 19 R C -0.801 175.553 176.300 0.090 0.000 1.166 19 R CA 0.724 56.788 56.100 -0.060 0.000 0.810 19 R CB -2.306 27.930 30.300 -0.107 0.000 1.323 19 R HN 0.684 nan 8.270 nan 0.000 0.478 20 Y N 0.061 120.367 120.300 0.011 0.000 2.747 20 Y HA 0.170 4.720 4.550 -0.000 0.000 0.362 20 Y C 0.985 176.892 175.900 0.012 0.000 1.026 20 Y CA -1.268 56.840 58.100 0.013 0.000 1.135 20 Y CB 0.666 39.138 38.460 0.019 0.000 1.175 20 Y HN 0.056 nan 8.280 nan 0.000 0.643 21 N N 1.278 120.074 118.700 0.159 0.000 2.202 21 N HA -0.239 4.501 4.740 -0.000 0.000 0.197 21 N C 0.769 176.313 175.510 0.056 0.000 0.995 21 N CA 1.681 54.779 53.050 0.082 0.000 0.894 21 N CB 0.068 38.588 38.487 0.054 0.000 1.010 21 N HN 0.552 nan 8.380 nan 0.000 0.453 22 K N -0.483 119.942 120.400 0.042 0.000 2.447 22 K HA 0.303 4.623 4.320 -0.000 0.000 0.205 22 K C -0.665 175.946 176.600 0.018 0.000 1.059 22 K CA -0.005 56.290 56.287 0.014 0.000 1.065 22 K CB 1.717 34.207 32.500 -0.016 0.000 0.885 22 K HN -0.139 nan 8.250 nan 0.000 0.545 23 V N 0.842 120.787 119.914 0.051 0.000 2.851 23 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 23 V C -0.991 175.198 176.094 0.158 0.000 1.129 23 V CA -0.937 61.407 62.300 0.074 0.000 0.932 23 V CB 2.134 33.953 31.823 -0.006 0.000 1.024 23 V HN 0.143 nan 8.190 nan 0.000 0.426 24 C N 3.200 122.583 119.300 0.138 0.000 2.707 24 C HA 0.708 5.168 4.460 -0.000 0.000 0.313 24 C C 0.032 175.096 174.990 0.123 0.000 1.209 24 C CA -0.916 58.182 59.018 0.133 0.000 1.635 24 C CB 2.014 29.808 27.740 0.090 0.000 2.206 24 C HN 0.974 nan 8.230 nan 0.000 0.485 25 R N 1.726 122.291 120.500 0.108 0.000 2.294 25 R HA 0.759 5.099 4.340 -0.000 0.000 0.319 25 R C -1.218 175.116 176.300 0.058 0.000 0.984 25 R CA -0.231 55.921 56.100 0.087 0.000 0.861 25 R CB 0.469 30.821 30.300 0.088 0.000 1.104 25 R HN 0.762 nan 8.270 nan 0.000 0.451 26 I N 2.828 123.423 120.570 0.042 0.000 2.648 26 I HA 0.305 4.475 4.170 -0.000 0.000 0.304 26 I C -0.389 175.732 176.117 0.006 0.000 1.009 26 I CA -0.744 60.571 61.300 0.026 0.000 1.114 26 I CB 2.151 40.167 38.000 0.028 0.000 1.293 26 I HN 0.622 nan 8.210 nan 0.000 0.449 27 E N 4.178 124.385 120.200 0.011 0.000 2.265 27 E HA 0.656 5.006 4.350 -0.000 0.000 0.262 27 E C -1.309 175.309 176.600 0.029 0.000 0.889 27 E CA -0.533 55.871 56.400 0.008 0.000 0.789 27 E CB 2.293 32.002 29.700 0.016 0.000 1.221 27 E HN 0.652 nan 8.360 nan 0.000 0.414 28 A N 1.898 124.741 122.820 0.038 0.000 2.483 28 A HA 0.983 5.303 4.320 -0.000 0.000 0.286 28 A C -1.245 176.461 177.584 0.203 0.000 1.207 28 A CA -0.396 51.710 52.037 0.115 0.000 0.764 28 A CB 1.628 20.715 19.000 0.145 0.000 1.341 28 A HN 0.584 nan 8.150 nan 0.000 0.428 29 A N -0.618 122.360 122.820 0.263 0.000 2.437 29 A HA 0.820 5.140 4.320 -0.000 0.000 0.292 29 A C -0.111 177.593 177.584 0.199 0.000 1.173 29 A CA -0.020 52.165 52.037 0.246 0.000 0.785 29 A CB 1.105 20.175 19.000 0.116 0.000 1.351 29 A HN 1.653 nan 8.150 nan 0.000 0.431 30 S N -0.629 115.071 115.700 0.001 0.000 2.508 30 S HA 0.463 4.933 4.470 -0.000 0.000 0.284 30 S C 0.009 174.515 174.600 -0.158 0.000 1.192 30 S CA -0.198 57.827 58.200 -0.292 0.000 1.070 30 S CB 0.424 63.445 63.200 -0.299 0.000 1.004 30 S HN 0.606 nan 8.310 nan 0.000 0.493 31 T N 5.281 119.723 114.554 -0.187 0.000 3.591 31 T HA 0.339 4.689 4.350 -0.000 0.000 0.232 31 T C 0.190 174.823 174.700 -0.112 0.000 1.116 31 T CA -0.159 61.879 62.100 -0.105 0.000 1.063 31 T CB -0.464 68.357 68.868 -0.079 0.000 1.227 31 T HN 0.736 nan 8.240 nan 0.000 0.685 32 T N 0.002 114.494 114.554 -0.104 0.000 3.003 32 T HA 0.122 4.472 4.350 -0.000 0.000 0.111 32 T C -0.623 174.044 174.700 -0.055 0.000 0.684 32 T CA -0.734 61.311 62.100 -0.091 0.000 0.740 32 T CB 0.210 69.002 68.868 -0.127 0.000 1.818 32 T HN 0.132 nan 8.240 nan 0.000 0.285 33 Q N 2.437 122.217 119.800 -0.034 0.000 2.337 33 Q HA 0.221 4.561 4.340 -0.000 0.000 0.270 33 Q C -0.118 175.896 176.000 0.024 0.000 1.002 33 Q CA 0.283 56.095 55.803 0.015 0.000 0.888 33 Q CB 0.356 29.146 28.738 0.087 0.000 1.222 33 Q HN 0.373 nan 8.270 nan 0.000 0.400 34 D N 2.268 122.683 120.400 0.025 0.000 2.323 34 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 34 D C 0.380 176.705 176.300 0.041 0.000 1.129 34 D CA 0.515 54.531 54.000 0.026 0.000 0.865 34 D CB 0.491 41.302 40.800 0.019 0.000 0.913 34 D HN 0.580 nan 8.370 nan 0.000 0.517 35 Q N -0.454 119.383 119.800 0.061 0.000 2.387 35 Q HA 0.075 4.415 4.340 -0.000 0.000 0.208 35 Q C 0.996 177.039 176.000 0.071 0.000 0.935 35 Q CA 0.093 55.935 55.803 0.064 0.000 0.891 35 Q CB 0.376 29.163 28.738 0.081 0.000 1.007 35 Q HN 0.104 nan 8.270 nan 0.000 0.548 36 C N 3.785 123.150 119.300 0.108 0.000 2.709 36 C HA 0.104 4.564 4.460 -0.000 0.000 0.388 36 C C 0.016 175.119 174.990 0.189 0.000 1.307 36 C CA -0.004 59.103 59.018 0.148 0.000 1.466 36 C CB -1.634 26.236 27.740 0.217 0.000 2.218 36 C HN 0.162 nan 8.230 nan 0.000 0.599 37 K N 3.827 124.309 120.400 0.136 0.000 2.166 37 K HA 0.790 5.110 4.320 -0.000 0.000 0.245 37 K C -0.897 175.761 176.600 0.097 0.000 0.967 37 K CA -0.751 55.616 56.287 0.133 0.000 0.863 37 K CB 1.647 34.177 32.500 0.049 0.000 1.107 37 K HN 0.432 nan 8.250 nan 0.000 0.436 38 L N 0.289 121.540 121.223 0.046 0.000 2.431 38 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 38 L C -1.471 175.332 176.870 -0.112 0.000 0.978 38 L CA 0.088 54.853 54.840 -0.125 0.000 0.822 38 L CB 2.541 44.355 42.059 -0.408 0.000 1.310 38 L HN 0.599 nan 8.230 nan 0.000 0.409 39 T N 5.763 120.242 114.554 -0.125 0.000 2.930 39 T HA 0.645 4.995 4.350 -0.000 0.000 0.313 39 T C -1.442 173.224 174.700 -0.057 0.000 1.019 39 T CA -0.165 61.894 62.100 -0.068 0.000 1.004 39 T CB 0.835 69.678 68.868 -0.041 0.000 0.987 39 T HN 0.500 nan 8.240 nan 0.000 0.456 40 L N 3.074 124.269 121.223 -0.047 0.000 2.436 40 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 40 L C -1.109 175.771 176.870 0.017 0.000 0.974 40 L CA -0.483 54.344 54.840 -0.022 0.000 0.826 40 L CB 1.779 43.772 42.059 -0.109 0.000 1.291 40 L HN 0.399 nan 8.230 nan 0.000 0.406 41 D N 4.943 125.384 120.400 0.069 0.000 2.372 41 D HA 0.463 5.103 4.640 -0.000 0.000 0.243 41 D C -0.466 175.877 176.300 0.071 0.000 1.121 41 D CA 0.607 54.664 54.000 0.094 0.000 0.898 41 D CB 1.734 42.613 40.800 0.132 0.000 1.202 41 D HN 0.463 nan 8.370 nan 0.000 0.428 42 I N 1.659 122.300 120.570 0.119 0.000 2.710 42 I HA -0.012 4.158 4.170 -0.000 0.000 0.290 42 I C -0.185 176.086 176.117 0.256 0.000 1.318 42 I CA -0.714 60.711 61.300 0.207 0.000 1.045 42 I CB 2.266 40.398 38.000 0.220 0.000 1.307 42 I HN 0.175 nan 8.210 nan 0.000 0.424 43 N N 6.233 125.121 118.700 0.314 0.000 2.394 43 N HA 0.001 4.741 4.740 -0.000 0.000 0.288 43 N C 0.208 175.792 175.510 0.124 0.000 1.272 43 N CA 0.255 53.390 53.050 0.142 0.000 1.004 43 N CB 0.780 39.285 38.487 0.030 0.000 1.393 43 N HN 0.381 nan 8.380 nan 0.000 0.488 44 V N 3.322 123.293 119.914 0.095 0.000 3.387 44 V HA 0.004 4.124 4.120 -0.000 0.000 0.353 44 V C 1.568 177.668 176.094 0.010 0.000 1.193 44 V CA 0.586 62.917 62.300 0.052 0.000 1.379 44 V CB -0.928 30.921 31.823 0.043 0.000 1.157 44 V HN 0.682 nan 8.190 nan 0.000 0.431 45 E N -0.195 120.006 120.200 0.001 0.000 2.444 45 E HA 0.156 4.506 4.350 -0.000 0.000 0.209 45 E C 1.646 178.231 176.600 -0.025 0.000 0.806 45 E CA 0.030 56.421 56.400 -0.015 0.000 1.240 45 E CB 0.457 30.147 29.700 -0.016 0.000 1.238 45 E HN 0.588 nan 8.360 nan 0.000 0.591 46 L N 0.092 121.289 121.223 -0.043 0.000 2.513 46 L HA 0.306 4.646 4.340 -0.000 0.000 0.222 46 L C 0.324 177.206 176.870 0.021 0.000 1.096 46 L CA 0.100 54.906 54.840 -0.056 0.000 0.857 46 L CB 0.534 42.504 42.059 -0.148 0.000 1.026 46 L HN 0.051 nan 8.230 nan 0.000 0.469 47 F N 1.542 121.403 119.950 -0.148 0.000 2.946 47 F HA 0.496 5.023 4.527 -0.000 0.000 0.375 47 F C -2.736 173.078 175.800 0.023 0.000 1.320 47 F CA -2.355 55.608 58.000 -0.062 0.000 1.181 47 F CB 0.495 39.447 39.000 -0.080 0.000 2.051 47 F HN -0.229 nan 8.300 nan 0.000 0.622 48 P HA 0.188 nan 4.420 nan 0.000 0.270 48 P C -1.152 175.866 177.300 -0.470 0.000 1.216 48 P CA 0.116 63.055 63.100 -0.267 0.000 0.788 48 P CB 0.905 32.501 31.700 -0.173 0.000 0.883 49 V N 0.409 120.175 119.914 -0.247 0.000 2.789 49 V HA 0.599 4.719 4.120 -0.000 0.000 0.300 49 V C -0.359 175.684 176.094 -0.085 0.000 1.184 49 V CA -0.658 61.521 62.300 -0.202 0.000 0.930 49 V CB 1.791 33.550 31.823 -0.108 0.000 1.041 49 V HN 0.718 nan 8.190 nan 0.000 0.430 50 A N 3.195 125.974 122.820 -0.067 0.000 2.354 50 A HA 0.985 5.305 4.320 -0.000 0.000 0.321 50 A C 0.359 177.939 177.584 -0.007 0.000 1.125 50 A CA -0.166 51.852 52.037 -0.030 0.000 0.799 50 A CB 1.485 20.466 19.000 -0.032 0.000 1.293 50 A HN 1.848 nan 8.150 nan 0.000 0.452 51 A N 1.007 123.829 122.820 0.002 0.000 2.587 51 A HA 0.384 4.704 4.320 -0.000 0.000 0.235 51 A C 0.422 178.017 177.584 0.018 0.000 1.044 51 A CA 0.968 53.014 52.037 0.014 0.000 0.754 51 A CB -0.697 18.311 19.000 0.012 0.000 0.968 51 A HN 1.203 nan 8.150 nan 0.000 0.509 52 Q N 0.961 120.779 119.800 0.030 0.000 2.397 52 Q HA -0.132 4.208 4.340 -0.000 0.000 0.339 52 Q C -0.991 175.031 176.000 0.037 0.000 1.314 52 Q CA 1.093 56.917 55.803 0.036 0.000 0.927 52 Q CB -0.849 27.905 28.738 0.027 0.000 1.037 52 Q HN 0.879 nan 8.270 nan 0.000 0.305 53 D N 0.086 120.519 120.400 0.055 0.000 2.596 53 D HA 0.271 4.911 4.640 -0.000 0.000 0.262 53 D C -0.431 175.923 176.300 0.091 0.000 1.210 53 D CA -0.327 53.710 54.000 0.062 0.000 0.873 53 D CB 1.538 42.372 40.800 0.056 0.000 1.408 53 D HN 0.302 nan 8.370 nan 0.000 0.441 54 S N 0.728 116.484 115.700 0.093 0.000 2.921 54 S HA 0.465 4.935 4.470 -0.000 0.000 0.244 54 S C 0.060 174.749 174.600 0.148 0.000 1.291 54 S CA -0.709 57.556 58.200 0.107 0.000 1.010 54 S CB -0.475 62.768 63.200 0.072 0.000 1.255 54 S HN 0.253 nan 8.310 nan 0.000 0.492 55 L N 2.514 123.856 121.223 0.197 0.000 2.350 55 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 55 L C 0.203 177.234 176.870 0.268 0.000 1.099 55 L CA -0.332 54.648 54.840 0.232 0.000 0.808 55 L CB 1.270 43.462 42.059 0.222 0.000 1.149 55 L HN 0.445 nan 8.230 nan 0.000 0.442 56 T N 2.387 117.081 114.554 0.234 0.000 2.788 56 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 56 T C -0.157 174.706 174.700 0.271 0.000 1.009 56 T CA -0.423 61.828 62.100 0.252 0.000 0.949 56 T CB 1.272 70.246 68.868 0.176 0.000 0.946 56 T HN 0.152 nan 8.240 nan 0.000 0.453 57 V N 4.442 124.570 119.914 0.357 0.000 2.439 57 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 57 V C 0.457 176.738 176.094 0.312 0.000 1.039 57 V CA -0.293 62.166 62.300 0.265 0.000 0.913 57 V CB 1.478 33.429 31.823 0.213 0.000 0.983 57 V HN 0.976 nan 8.190 nan 0.000 0.460 58 T N 4.850 119.499 114.554 0.158 0.000 2.864 58 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 58 T C 0.107 174.851 174.700 0.074 0.000 1.082 58 T CA -0.362 61.829 62.100 0.151 0.000 1.009 58 T CB 2.230 71.115 68.868 0.027 0.000 1.234 58 T HN 0.372 nan 8.240 nan 0.000 0.526 59 I N -0.231 120.399 120.570 0.099 0.000 2.690 59 I HA 0.624 4.794 4.170 -0.000 0.000 0.265 59 I C -0.190 175.970 176.117 0.073 0.000 0.453 59 I CA -0.734 60.603 61.300 0.061 0.000 3.219 59 I CB -0.018 38.010 38.000 0.048 0.000 1.527 59 I HN 0.896 nan 8.210 nan 0.000 0.543 60 A N 1.329 124.213 122.820 0.106 0.000 2.443 60 A HA -0.100 4.220 4.320 -0.000 0.000 0.686 60 A C 0.059 177.705 177.584 0.102 0.000 0.144 60 A CA 0.321 52.411 52.037 0.088 0.000 0.033 60 A CB -1.273 17.750 19.000 0.039 0.000 3.972 60 A HN 0.976 nan 8.150 nan 0.000 0.548 61 S N 0.336 116.087 115.700 0.085 0.000 2.252 61 S HA 0.701 5.171 4.470 -0.000 0.000 0.180 61 S C -0.163 174.415 174.600 -0.036 0.000 1.534 61 S CA 0.714 58.977 58.200 0.104 0.000 1.141 61 S CB -0.219 63.070 63.200 0.148 0.000 1.122 61 S HN 2.573 nan 8.310 nan 0.000 0.475 62 S N 1.435 116.976 115.700 -0.265 0.000 2.724 62 S HA 0.015 4.485 4.470 -0.000 0.000 0.189 62 S C -0.508 173.866 174.600 -0.377 0.000 0.650 62 S CA -0.834 57.172 58.200 -0.325 0.000 0.769 62 S CB -1.499 61.625 63.200 -0.126 0.000 1.348 62 S HN 0.538 nan 8.310 nan 0.000 0.498 63 L N 2.919 123.775 121.223 -0.611 0.000 2.912 63 L HA 0.250 4.590 4.340 -0.000 0.000 0.246 63 L C 1.300 178.048 176.870 -0.204 0.000 1.371 63 L CA -0.329 54.287 54.840 -0.374 0.000 1.196 63 L CB -0.987 40.828 42.059 -0.407 0.000 1.596 63 L HN 0.595 nan 8.230 nan 0.000 0.429 64 N N 0.302 118.907 118.700 -0.159 0.000 2.523 64 N HA 0.281 5.021 4.740 -0.000 0.000 0.209 64 N C 0.719 176.196 175.510 -0.055 0.000 1.039 64 N CA 0.076 53.073 53.050 -0.089 0.000 1.002 64 N CB 0.493 38.937 38.487 -0.072 0.000 1.270 64 N HN 0.090 nan 8.380 nan 0.000 0.481 77 R N 1.169 121.732 120.500 0.106 0.000 1.141 77 R HA -0.104 4.236 4.340 -0.000 0.000 0.417 77 R C 0.381 176.760 176.300 0.132 0.000 1.358 77 R CA 0.533 56.691 56.100 0.098 0.000 1.340 77 R CB -0.879 29.468 30.300 0.078 0.000 3.720 77 R HN 0.773 nan 8.270 nan 0.000 0.490 78 S N 1.701 117.473 115.700 0.120 0.000 2.542 78 S HA -0.034 4.436 4.470 -0.000 0.000 0.287 78 S C 0.048 174.778 174.600 0.217 0.000 1.315 78 S CA 0.018 58.315 58.200 0.161 0.000 1.037 78 S CB 0.476 63.746 63.200 0.118 0.000 0.822 78 S HN 0.531 nan 8.310 nan 0.000 0.513 79 W N 3.257 124.596 121.300 0.065 0.000 2.331 79 W HA 0.454 5.114 4.660 -0.000 0.000 0.306 79 W C 0.038 176.592 176.519 0.058 0.000 1.162 79 W CA -0.988 56.402 57.345 0.076 0.000 1.232 79 W CB 0.558 30.074 29.460 0.093 0.000 1.235 79 W HN 0.631 nan 8.180 nan 0.000 0.479 80 R N 6.849 126.967 120.500 -0.636 0.000 2.404 80 R HA 0.288 4.628 4.340 -0.000 0.000 0.291 80 R C -1.609 173.988 176.300 -1.172 0.000 1.025 80 R CA -1.304 54.374 56.100 -0.704 0.000 0.991 80 R CB 0.701 30.795 30.300 -0.342 0.000 1.053 80 R HN 0.365 nan 8.270 nan 0.000 0.479 81 P HA -0.028 nan 4.420 nan 0.000 0.273 81 P C -1.610 175.507 177.300 -0.305 0.000 1.372 81 P CA -0.075 62.657 63.100 -0.613 0.000 0.736 81 P CB -0.418 31.096 31.700 -0.311 0.000 1.539 82 P HA 0.008 nan 4.420 nan 0.000 0.223 82 P C 0.478 177.730 177.300 -0.080 0.000 1.128 82 P CA 0.667 63.720 63.100 -0.079 0.000 0.664 82 P CB -0.204 31.476 31.700 -0.033 0.000 0.973 83 Q N -1.625 118.142 119.800 -0.055 0.000 2.451 83 Q HA -0.271 4.069 4.340 -0.000 0.000 0.176 83 Q C 1.536 177.514 176.000 -0.035 0.000 2.730 83 Q CA 1.563 57.339 55.803 -0.046 0.000 0.574 83 Q CB -2.471 26.230 28.738 -0.061 0.000 0.548 83 Q HN 0.501 nan 8.270 nan 0.000 0.607 84 A N 0.962 123.758 122.820 -0.040 0.000 2.253 84 A HA 0.193 4.513 4.320 -0.000 0.000 0.203 84 A C 1.763 179.340 177.584 -0.012 0.000 1.272 84 A CA 1.285 53.306 52.037 -0.026 0.000 0.847 84 A CB -0.882 18.102 19.000 -0.027 0.000 0.772 84 A HN 0.622 nan 8.150 nan 0.000 0.494 85 G N -0.745 108.048 108.800 -0.011 0.000 2.462 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 85 G C 1.013 175.912 174.900 -0.002 0.000 1.121 85 G CA 1.163 46.261 45.100 -0.002 0.000 0.758 85 G HN 0.496 nan 8.290 nan 0.000 0.559 86 D N -1.157 119.239 120.400 -0.007 0.000 2.540 86 D HA 0.193 4.833 4.640 -0.000 0.000 0.229 86 D C 1.047 177.342 176.300 -0.008 0.000 1.250 86 D CA -0.234 53.763 54.000 -0.006 0.000 0.817 86 D CB 0.752 41.548 40.800 -0.007 0.000 1.060 86 D HN 0.193 nan 8.370 nan 0.000 0.508 87 R N -0.037 120.457 120.500 -0.011 0.000 2.719 87 R HA 0.395 4.735 4.340 -0.000 0.000 0.233 87 R C 0.651 176.945 176.300 -0.010 0.000 1.257 87 R CA -0.559 55.533 56.100 -0.014 0.000 1.109 87 R CB 0.883 31.169 30.300 -0.023 0.000 1.447 87 R HN -0.023 nan 8.270 nan 0.000 0.537 88 S N 0.181 115.873 115.700 -0.013 0.000 2.549 88 S HA 0.054 4.524 4.470 -0.000 0.000 0.278 88 S C 0.082 174.679 174.600 -0.005 0.000 1.344 88 S CA -0.043 58.150 58.200 -0.011 0.000 1.025 88 S CB 0.156 63.344 63.200 -0.021 0.000 0.851 88 S HN 0.433 nan 8.310 nan 0.000 0.530 89 L N 0.654 121.879 121.223 0.004 0.000 2.367 89 L HA 0.333 4.673 4.340 -0.000 0.000 0.263 89 L C 0.629 177.522 176.870 0.038 0.000 1.473 89 L CA -0.455 54.397 54.840 0.021 0.000 0.807 89 L CB 0.414 42.490 42.059 0.029 0.000 0.968 89 L HN 0.908 nan 8.230 nan 0.000 0.520 90 A N 0.026 122.857 122.820 0.018 0.000 2.215 90 A HA -0.072 4.248 4.320 -0.000 0.000 0.208 90 A C 1.231 178.887 177.584 0.120 0.000 1.296 90 A CA 0.827 52.891 52.037 0.046 0.000 0.918 90 A CB -0.562 18.417 19.000 -0.035 0.000 0.806 90 A HN 0.710 nan 8.150 nan 0.000 0.490 91 D N -0.730 119.750 120.400 0.135 0.000 2.538 91 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 91 D C -0.456 176.005 176.300 0.268 0.000 1.191 91 D CA -0.244 53.874 54.000 0.197 0.000 0.828 91 D CB -0.228 40.646 40.800 0.123 0.000 0.981 91 D HN 0.209 nan 8.370 nan 0.000 0.490 92 D N 0.491 121.068 120.400 0.295 0.000 2.403 92 D HA -0.028 4.612 4.640 -0.000 0.000 0.260 92 D C -0.311 175.894 176.300 -0.159 0.000 1.243 92 D CA 0.461 54.480 54.000 0.032 0.000 0.918 92 D CB -0.024 40.712 40.800 -0.106 0.000 0.939 92 D HN 0.393 nan 8.370 nan 0.000 0.507 93 Y N -0.758 119.547 120.300 0.009 0.000 3.013 93 Y HA 0.280 4.830 4.550 -0.000 0.000 0.310 93 Y C 1.193 177.092 175.900 -0.001 0.000 1.450 93 Y CA -1.124 56.977 58.100 0.000 0.000 1.091 93 Y CB 0.701 39.149 38.460 -0.019 0.000 1.373 93 Y HN -0.294 nan 8.280 nan 0.000 0.590 94 D N -1.433 119.058 120.400 0.151 0.000 2.520 94 D HA 0.078 4.718 4.640 -0.000 0.000 0.223 94 D C -1.212 175.044 176.300 -0.074 0.000 1.186 94 D CA 0.479 54.511 54.000 0.054 0.000 0.821 94 D CB 1.119 41.995 40.800 0.126 0.000 1.072 94 D HN 0.447 nan 8.370 nan 0.000 0.518 95 Y N 1.186 121.308 120.300 -0.296 0.000 2.287 95 Y HA 0.333 4.883 4.550 -0.000 0.000 0.321 95 Y C -1.870 173.873 175.900 -0.262 0.000 1.173 95 Y CA -0.734 57.141 58.100 -0.375 0.000 1.124 95 Y CB 1.325 39.298 38.460 -0.813 0.000 1.201 95 Y HN -0.373 nan 8.280 nan 0.000 0.421 96 V N 7.165 127.227 119.914 0.247 0.000 2.409 96 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 96 V C -0.181 175.973 176.094 0.100 0.000 1.017 96 V CA -0.459 61.889 62.300 0.079 0.000 0.841 96 V CB 1.332 33.200 31.823 0.076 0.000 1.003 96 V HN 0.830 nan 8.190 nan 0.000 0.426 97 M N 3.615 123.165 119.600 -0.083 0.000 2.792 97 M HA 0.675 5.155 4.480 -0.000 0.000 0.294 97 M C -1.225 175.122 176.300 0.079 0.000 1.215 97 M CA -0.883 54.346 55.300 -0.119 0.000 0.883 97 M CB 2.216 34.420 32.600 -0.660 0.000 1.620 97 M HN 0.656 nan 8.290 nan 0.000 0.511 98 Y N -0.055 120.312 120.300 0.112 0.000 2.313 98 Y HA 0.637 5.187 4.550 0.000 0.000 0.320 98 Y C -1.100 174.968 175.900 0.280 0.000 1.171 98 Y CA -0.987 57.154 58.100 0.068 0.000 1.093 98 Y CB 1.103 39.277 38.460 -0.477 0.000 1.224 98 Y HN 0.703 nan 8.280 nan 0.000 0.421 99 G N 2.374 111.345 108.800 0.284 0.000 2.976 99 G HA2 0.661 4.621 3.960 -0.000 0.000 0.276 99 G HA3 0.661 4.621 3.960 -0.000 0.000 0.276 99 G C -1.368 173.341 174.900 -0.318 0.000 1.207 99 G CA -0.725 44.160 45.100 -0.358 0.000 0.803 99 G HN 0.531 nan 8.290 nan 0.000 0.572 100 T N -0.384 113.937 114.554 -0.389 0.000 2.901 100 T HA 0.718 5.068 4.350 -0.000 0.000 0.293 100 T C -0.503 173.930 174.700 -0.445 0.000 1.084 100 T CA 0.070 61.995 62.100 -0.291 0.000 1.008 100 T CB 1.777 70.522 68.868 -0.204 0.000 1.170 100 T HN 1.085 nan 8.240 nan 0.000 0.509 101 A N 0.665 123.168 122.820 -0.528 0.000 2.317 101 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 101 A C 0.048 177.579 177.584 -0.089 0.000 1.178 101 A CA -0.783 50.849 52.037 -0.673 0.000 0.817 101 A CB 0.415 18.733 19.000 -1.137 0.000 1.189 101 A HN 1.050 nan 8.150 nan 0.000 0.489 102 Y N 1.113 121.294 120.300 -0.198 0.000 2.422 102 Y HA 0.461 5.011 4.550 0.000 0.000 0.291 102 Y C 0.877 176.795 175.900 0.029 0.000 1.144 102 Y CA -0.023 58.026 58.100 -0.086 0.000 1.208 102 Y CB 0.180 38.568 38.460 -0.120 0.000 1.195 102 Y HN 0.478 nan 8.280 nan 0.000 0.535 103 K N 0.203 120.520 120.400 -0.138 0.000 2.328 103 K HA 0.402 4.722 4.320 -0.000 0.000 0.246 103 K C -2.094 174.609 176.600 0.172 0.000 0.955 103 K CA -0.986 55.340 56.287 0.065 0.000 0.817 103 K CB 1.508 33.964 32.500 -0.075 0.000 1.208 103 K HN 0.012 nan 8.250 nan 0.000 0.432 104 F N 2.266 122.213 119.950 -0.005 0.000 2.371 104 F HA 0.238 4.765 4.527 -0.000 0.000 0.343 104 F C 0.338 176.154 175.800 0.027 0.000 1.150 104 F CA -0.631 57.373 58.000 0.007 0.000 1.220 104 F CB 0.851 39.844 39.000 -0.012 0.000 1.475 104 F HN 0.525 nan 8.300 nan 0.000 0.521 105 E N 1.459 121.758 120.200 0.165 0.000 2.404 105 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 105 E C -0.385 176.260 176.600 0.075 0.000 1.074 105 E CA -0.105 56.376 56.400 0.135 0.000 0.917 105 E CB 0.731 30.559 29.700 0.212 0.000 0.965 105 E HN 0.431 nan 8.360 nan 0.000 0.433 106 E N 3.058 123.296 120.200 0.063 0.000 2.103 106 E HA 0.160 4.510 4.350 -0.000 0.000 0.254 106 E C -0.909 175.707 176.600 0.028 0.000 0.940 106 E CA -0.435 55.990 56.400 0.040 0.000 0.771 106 E CB 1.222 30.947 29.700 0.042 0.000 1.153 106 E HN 0.301 nan 8.360 nan 0.000 0.428 107 V N 3.997 123.918 119.914 0.011 0.000 1.956 107 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 107 V C 0.320 176.420 176.094 0.009 0.000 1.615 107 V CA 0.031 62.335 62.300 0.007 0.000 1.558 107 V CB -1.919 29.896 31.823 -0.013 0.000 1.529 107 V HN 0.858 nan 8.190 nan 0.000 0.505 108 S N 1.908 117.618 115.700 0.015 0.000 3.614 108 S HA -0.265 4.205 4.470 -0.000 0.000 0.757 108 S C 0.477 175.086 174.600 0.015 0.000 1.888 108 S CA 0.867 59.077 58.200 0.015 0.000 1.860 108 S CB -0.537 62.672 63.200 0.014 0.000 0.338 108 S HN 0.927 nan 8.310 nan 0.000 0.991 109 K N 0.294 120.703 120.400 0.016 0.000 1.939 109 K HA -0.272 4.048 4.320 -0.000 0.000 0.165 109 K C -0.122 176.490 176.600 0.020 0.000 1.508 109 K CA 1.830 58.127 56.287 0.017 0.000 0.525 109 K CB -1.564 30.947 32.500 0.017 0.000 0.615 109 K HN 1.125 nan 8.250 nan 0.000 0.888 110 D N 1.561 121.974 120.400 0.022 0.000 3.123 110 D HA 0.271 4.911 4.640 -0.000 0.000 0.305 110 D C -0.573 175.740 176.300 0.022 0.000 1.373 110 D CA 0.001 54.017 54.000 0.026 0.000 0.889 110 D CB -0.202 40.618 40.800 0.033 0.000 1.070 110 D HN 0.248 nan 8.370 nan 0.000 0.494 111 L N 1.081 122.311 121.223 0.012 0.000 2.345 111 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 111 L C -0.274 176.586 176.870 -0.016 0.000 0.999 111 L CA -0.624 54.214 54.840 -0.004 0.000 0.849 111 L CB 1.835 43.892 42.059 -0.004 0.000 1.220 111 L HN 0.001 nan 8.230 nan 0.000 0.422 112 I N 2.967 123.517 120.570 -0.033 0.000 2.354 112 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 112 I C 0.116 176.165 176.117 -0.114 0.000 0.989 112 I CA -0.357 60.919 61.300 -0.040 0.000 1.188 112 I CB 1.899 39.898 38.000 -0.001 0.000 1.342 112 I HN 0.590 nan 8.210 nan 0.000 0.457 113 A N 6.646 129.380 122.820 -0.144 0.000 2.356 113 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 113 A C -0.698 176.667 177.584 -0.364 0.000 1.075 113 A CA -0.560 51.320 52.037 -0.263 0.000 0.746 113 A CB 1.536 20.372 19.000 -0.272 0.000 1.221 113 A HN 0.534 nan 8.150 nan 0.000 0.443 114 V N 0.041 119.674 119.914 -0.468 0.000 2.581 114 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 114 V C -1.008 174.804 176.094 -0.471 0.000 1.041 114 V CA -0.931 61.041 62.300 -0.545 0.000 0.907 114 V CB 0.827 32.205 31.823 -0.742 0.000 0.994 114 V HN 0.675 nan 8.190 nan 0.000 0.442 115 Y N 2.872 122.913 120.300 -0.432 0.000 2.352 115 Y HA 0.750 5.300 4.550 -0.000 0.000 0.326 115 Y C -0.372 175.277 175.900 -0.418 0.000 1.166 115 Y CA -0.303 57.521 58.100 -0.459 0.000 1.182 115 Y CB 1.572 39.504 38.460 -0.879 0.000 1.216 115 Y HN 0.687 nan 8.280 nan 0.000 0.474 116 Y N 0.037 120.227 120.300 -0.183 0.000 2.570 116 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 116 Y C -0.395 175.500 175.900 -0.008 0.000 1.014 116 Y CA -1.102 56.901 58.100 -0.161 0.000 1.063 116 Y CB 2.557 40.864 38.460 -0.254 0.000 1.272 116 Y HN 0.469 nan 8.280 nan 0.000 0.477 117 S N 1.807 117.399 115.700 -0.180 0.000 2.668 117 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 117 S C -1.871 172.391 174.600 -0.563 0.000 1.170 117 S CA -0.525 57.554 58.200 -0.201 0.000 0.994 117 S CB 0.022 63.146 63.200 -0.128 0.000 1.051 117 S HN 0.415 nan 8.310 nan 0.000 0.484 118 F N 3.306 123.271 119.950 0.025 0.000 2.344 118 F HA 0.436 4.963 4.527 -0.000 0.000 0.344 118 F C 1.481 177.234 175.800 -0.079 0.000 1.140 118 F CA -0.328 57.649 58.000 -0.038 0.000 1.256 118 F CB 0.771 39.770 39.000 -0.003 0.000 1.573 118 F HN 0.901 nan 8.300 nan 0.000 0.547 119 G N 1.133 109.889 108.800 -0.075 0.000 2.390 119 G HA2 0.010 3.970 3.960 -0.000 0.000 0.299 119 G HA3 0.010 3.970 3.960 -0.000 0.000 0.299 119 G C 1.089 175.959 174.900 -0.049 0.000 1.002 119 G CA 0.693 45.739 45.100 -0.089 0.000 0.979 119 G HN 1.495 nan 8.290 nan 0.000 0.513 120 G N -2.011 106.767 108.800 -0.037 0.000 2.296 120 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.188 120 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.188 120 G C 0.229 175.158 174.900 0.048 0.000 1.000 120 G CA -0.049 45.042 45.100 -0.016 0.000 0.672 120 G HN 1.145 nan 8.290 nan 0.000 0.483 121 L N 2.459 123.759 121.223 0.129 0.000 2.276 121 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 121 L C 0.743 177.791 176.870 0.296 0.000 1.024 121 L CA -0.749 54.217 54.840 0.210 0.000 0.826 121 L CB 1.242 43.448 42.059 0.245 0.000 1.211 121 L HN 0.047 nan 8.230 nan 0.000 0.422 122 L N 3.641 125.001 121.223 0.228 0.000 2.479 122 L HA 0.614 4.954 4.340 -0.000 0.000 0.249 122 L C -0.007 177.019 176.870 0.259 0.000 1.178 122 L CA -0.384 54.607 54.840 0.253 0.000 0.811 122 L CB 1.333 43.536 42.059 0.240 0.000 1.187 122 L HN 0.639 nan 8.230 nan 0.000 0.480 123 M N 0.932 120.670 119.600 0.230 0.000 2.605 123 M HA 0.388 4.868 4.480 -0.000 0.000 0.281 123 M C -1.970 174.332 176.300 0.003 0.000 1.166 123 M CA -0.579 54.796 55.300 0.125 0.000 0.875 123 M CB 2.599 35.309 32.600 0.185 0.000 1.732 123 M HN 0.612 nan 8.290 nan 0.000 0.504 124 R N 3.241 123.661 120.500 -0.133 0.000 2.533 124 R HA 0.718 5.058 4.340 -0.000 0.000 0.288 124 R C -2.433 173.685 176.300 -0.304 0.000 1.039 124 R CA -0.639 55.266 56.100 -0.325 0.000 0.909 124 R CB 2.065 32.153 30.300 -0.353 0.000 1.195 124 R HN 0.692 nan 8.270 nan 0.000 0.438 125 L N 2.406 123.411 121.223 -0.364 0.000 2.362 125 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 125 L C -1.049 175.655 176.870 -0.276 0.000 1.002 125 L CA -0.255 54.400 54.840 -0.309 0.000 0.818 125 L CB 2.023 43.837 42.059 -0.409 0.000 1.298 125 L HN 0.716 nan 8.230 nan 0.000 0.420 126 E N 1.892 121.990 120.200 -0.170 0.000 2.275 126 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 126 E C -0.644 175.904 176.600 -0.086 0.000 0.882 126 E CA -0.015 56.304 56.400 -0.135 0.000 0.758 126 E CB 1.818 31.462 29.700 -0.094 0.000 1.195 126 E HN 0.821 nan 8.360 nan 0.000 0.419 127 G N 2.615 111.347 108.800 -0.113 0.000 2.600 127 G HA2 0.033 3.993 3.960 -0.000 0.000 0.072 127 G HA3 0.033 3.993 3.960 -0.000 0.000 0.072 127 G C -0.261 174.570 174.900 -0.115 0.000 1.051 127 G CA 0.296 45.336 45.100 -0.100 0.000 1.230 127 G HN 0.514 nan 8.290 nan 0.000 0.547 128 N N -1.492 117.071 118.700 -0.229 0.000 2.032 128 N HA -0.067 4.673 4.740 -0.000 0.000 0.240 128 N C 0.386 175.870 175.510 -0.043 0.000 1.470 128 N CA 0.726 53.716 53.050 -0.100 0.000 1.093 128 N CB -0.079 38.419 38.487 0.017 0.000 1.157 128 N HN 0.597 nan 8.380 nan 0.000 0.691 129 Y N 0.744 121.089 120.300 0.076 0.000 2.571 129 Y HA 0.554 5.104 4.550 -0.000 0.000 0.275 129 Y C 0.347 176.306 175.900 0.098 0.000 1.179 129 Y CA -0.491 57.655 58.100 0.078 0.000 1.242 129 Y CB -0.119 38.382 38.460 0.068 0.000 1.126 129 Y HN -0.127 nan 8.280 nan 0.000 0.524 130 R N 0.468 120.981 120.500 0.022 0.000 3.179 130 R HA 0.228 4.568 4.340 -0.000 0.000 0.317 130 R C 0.566 176.931 176.300 0.109 0.000 1.331 130 R CA -0.174 55.992 56.100 0.110 0.000 1.184 130 R CB -0.849 29.486 30.300 0.059 0.000 1.408 130 R HN 0.278 nan 8.270 nan 0.000 0.598 131 N N 0.545 119.312 118.700 0.112 0.000 2.166 131 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 131 N C 0.686 176.255 175.510 0.097 0.000 1.019 131 N CA 1.251 54.360 53.050 0.098 0.000 0.856 131 N CB 0.245 38.784 38.487 0.087 0.000 0.993 131 N HN 0.335 nan 8.380 nan 0.000 0.426 132 L N -0.027 121.259 121.223 0.104 0.000 3.014 132 L HA 0.254 4.594 4.340 -0.000 0.000 0.263 132 L C 0.931 177.864 176.870 0.106 0.000 1.207 132 L CA -0.143 54.752 54.840 0.092 0.000 1.017 132 L CB 0.283 42.388 42.059 0.076 0.000 1.360 132 L HN -0.035 nan 8.230 nan 0.000 0.560 133 N N -0.602 118.177 118.700 0.132 0.000 2.646 133 N HA 0.065 4.805 4.740 -0.000 0.000 0.214 133 N C 0.529 176.131 175.510 0.155 0.000 1.042 133 N CA 0.243 53.381 53.050 0.147 0.000 0.925 133 N CB 0.389 38.990 38.487 0.189 0.000 1.383 133 N HN 0.099 nan 8.380 nan 0.000 0.439 134 N N 2.834 121.630 118.700 0.161 0.000 2.421 134 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 134 N C 0.202 175.867 175.510 0.258 0.000 1.173 134 N CA 0.091 53.253 53.050 0.186 0.000 0.960 134 N CB 0.306 38.871 38.487 0.130 0.000 1.273 134 N HN 0.190 nan 8.380 nan 0.000 0.497 135 L N 2.405 123.765 121.223 0.227 0.000 2.367 135 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 135 L C 1.621 178.669 176.870 0.296 0.000 1.197 135 L CA 0.351 55.307 54.840 0.193 0.000 0.836 135 L CB 0.342 42.490 42.059 0.148 0.000 1.242 135 L HN 0.393 nan 8.230 nan 0.000 0.553 136 K N -1.070 119.407 120.400 0.129 0.000 2.438 136 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 136 K C 0.157 176.800 176.600 0.071 0.000 1.081 136 K CA -0.157 56.154 56.287 0.040 0.000 1.053 136 K CB 0.773 33.022 32.500 -0.419 0.000 0.908 136 K HN 0.472 nan 8.250 nan 0.000 0.556 137 Q N 1.331 121.181 119.800 0.084 0.000 2.631 137 Q HA -0.042 4.298 4.340 -0.000 0.000 0.210 137 Q C 1.123 177.173 176.000 0.083 0.000 1.094 137 Q CA 0.306 56.153 55.803 0.072 0.000 1.055 137 Q CB 0.590 29.381 28.738 0.087 0.000 1.261 137 Q HN 0.184 nan 8.270 nan 0.000 0.615 138 E N 0.837 121.085 120.200 0.081 0.000 2.016 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 138 E C -0.252 176.481 176.600 0.223 0.000 0.985 138 E CA 0.185 56.634 56.400 0.083 0.000 0.802 138 E CB 0.083 29.825 29.700 0.069 0.000 0.762 138 E HN 0.464 nan 8.360 nan 0.000 0.448 139 N N 0.934 119.804 118.700 0.283 0.000 2.132 139 N HA -0.052 4.688 4.740 -0.000 0.000 0.280 139 N C -0.836 174.867 175.510 0.322 0.000 1.318 139 N CA 1.309 54.552 53.050 0.322 0.000 0.822 139 N CB 0.918 39.533 38.487 0.215 0.000 1.058 139 N HN 0.362 nan 8.380 nan 0.000 0.489 140 A N 3.355 126.392 122.820 0.362 0.000 2.503 140 A HA 0.167 4.487 4.320 -0.000 0.000 0.275 140 A C -1.310 176.531 177.584 0.428 0.000 1.339 140 A CA -0.708 51.583 52.037 0.423 0.000 0.984 140 A CB -0.455 18.924 19.000 0.630 0.000 1.382 140 A HN 0.435 nan 8.150 nan 0.000 0.609 141 Y N 0.123 120.485 120.300 0.103 0.000 2.411 141 Y HA 0.498 5.048 4.550 -0.000 0.000 0.333 141 Y C 0.430 176.358 175.900 0.046 0.000 1.186 141 Y CA -0.066 58.081 58.100 0.078 0.000 1.381 141 Y CB 0.806 39.217 38.460 -0.083 0.000 1.273 141 Y HN 0.602 nan 8.280 nan 0.000 0.546 142 L N 3.978 125.267 121.223 0.111 0.000 2.334 142 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 142 L C -1.553 175.177 176.870 -0.233 0.000 1.013 142 L CA -0.645 54.125 54.840 -0.116 0.000 0.816 142 L CB 1.265 43.128 42.059 -0.327 0.000 1.278 142 L HN 0.471 nan 8.230 nan 0.000 0.431 143 L N 5.018 126.061 121.223 -0.300 0.000 2.393 143 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 143 L C -0.893 175.816 176.870 -0.268 0.000 1.002 143 L CA -0.309 54.280 54.840 -0.419 0.000 0.818 143 L CB 1.965 43.445 42.059 -0.965 0.000 1.369 143 L HN 0.407 nan 8.230 nan 0.000 0.412 144 I N 1.319 121.801 120.570 -0.146 0.000 2.752 144 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 144 I C -0.949 175.239 176.117 0.119 0.000 1.219 144 I CA -0.692 60.582 61.300 -0.043 0.000 1.030 144 I CB 2.556 40.364 38.000 -0.320 0.000 1.259 144 I HN 0.718 nan 8.210 nan 0.000 0.423 145 R N 4.366 124.980 120.500 0.190 0.000 2.740 145 R HA 0.885 5.225 4.340 -0.000 0.000 0.273 145 R C -0.860 175.548 176.300 0.181 0.000 0.998 145 R CA -0.852 55.341 56.100 0.154 0.000 0.900 145 R CB 2.229 32.546 30.300 0.027 0.000 1.223 145 R HN 0.683 nan 8.270 nan 0.000 0.466 146 R N 0.000 120.611 120.500 0.186 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.205 56.100 0.175 0.000 0.921 146 R CB 0.000 30.366 30.300 0.110 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535