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 2vum_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX 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 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 N N 1.231 119.923 118.700 -0.013 0.000 2.592 3 N HA 0.600 5.340 4.740 -0.000 0.000 0.292 3 N C -0.523 174.987 175.510 -0.000 0.000 1.260 3 N CA -0.167 52.882 53.050 -0.002 0.000 0.910 3 N CB 1.784 40.278 38.487 0.011 0.000 1.257 3 N HN 0.241 nan 8.380 nan 0.000 0.569 4 T N 0.910 115.473 114.554 0.016 0.000 2.899 4 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 4 T C 1.279 176.013 174.700 0.057 0.000 1.004 4 T CA -0.187 61.932 62.100 0.032 0.000 1.043 4 T CB 0.640 69.534 68.868 0.043 0.000 1.013 4 T HN 0.282 nan 8.240 nan 0.000 0.518 5 L N 0.576 121.853 121.223 0.091 0.000 3.086 5 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 5 L C -0.512 176.505 176.870 0.245 0.000 1.184 5 L CA -0.008 54.912 54.840 0.134 0.000 1.002 5 L CB 0.473 42.604 42.059 0.120 0.000 1.383 5 L HN 0.505 nan 8.230 nan 0.000 0.582 6 F N 0.105 120.078 119.950 0.038 0.000 2.690 6 F HA 0.473 5.000 4.527 -0.000 0.000 0.311 6 F C -2.073 173.777 175.800 0.083 0.000 1.111 6 F CA -0.902 57.135 58.000 0.062 0.000 1.003 6 F CB 1.694 40.708 39.000 0.024 0.000 1.283 6 F HN -0.235 nan 8.300 nan 0.000 0.442 7 D N 4.110 124.178 120.400 -0.553 0.000 2.861 7 D HA 0.331 4.971 4.640 -0.000 0.000 0.216 7 D C -2.136 173.899 176.300 -0.441 0.000 1.323 7 D CA 0.080 53.937 54.000 -0.238 0.000 0.917 7 D CB 1.759 42.493 40.800 -0.111 0.000 1.582 7 D HN 0.681 nan 8.370 nan 0.000 0.576 8 D N 3.200 123.558 120.400 -0.069 0.000 2.734 8 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 8 D C -0.824 175.568 176.300 0.153 0.000 1.222 8 D CA -0.358 53.600 54.000 -0.071 0.000 0.761 8 D CB 1.658 42.315 40.800 -0.238 0.000 1.569 8 D HN 0.339 nan 8.370 nan 0.000 0.477 9 I N 3.057 123.636 120.570 0.016 0.000 2.353 9 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 9 I C -0.171 175.990 176.117 0.074 0.000 0.992 9 I CA -0.446 60.947 61.300 0.155 0.000 1.268 9 I CB 0.624 38.672 38.000 0.080 0.000 1.387 9 I HN 0.149 nan 8.210 nan 0.000 0.478 10 F N 3.005 122.997 119.950 0.071 0.000 2.671 10 F HA 0.579 5.105 4.527 -0.000 0.000 0.373 10 F C 0.114 175.938 175.800 0.039 0.000 1.122 10 F CA -0.989 57.044 58.000 0.055 0.000 1.082 10 F CB 0.838 39.867 39.000 0.049 0.000 1.399 10 F HN 0.330 nan 8.300 nan 0.000 0.509 11 Q N 0.637 120.588 119.800 0.253 0.000 2.275 11 Q HA 0.481 4.821 4.340 -0.000 0.000 0.266 11 Q C -1.682 174.381 176.000 0.105 0.000 1.002 11 Q CA -0.661 55.224 55.803 0.136 0.000 0.761 11 Q CB 1.960 30.750 28.738 0.087 0.000 1.255 11 Q HN 0.516 nan 8.270 nan 0.000 0.446 12 V N 3.883 123.838 119.914 0.070 0.000 2.536 12 V HA -0.124 3.996 4.120 -0.000 0.000 0.287 12 V C 1.470 177.581 176.094 0.029 0.000 0.979 12 V CA 1.328 63.649 62.300 0.035 0.000 1.161 12 V CB -0.206 31.626 31.823 0.014 0.000 0.915 12 V HN 0.941 nan 8.190 nan 0.000 0.467 13 S N 2.682 118.399 115.700 0.029 0.000 2.406 13 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 13 S C 0.556 175.161 174.600 0.009 0.000 1.020 13 S CA 0.784 58.997 58.200 0.022 0.000 0.965 13 S CB 0.309 63.524 63.200 0.025 0.000 0.798 13 S HN 0.868 nan 8.310 nan 0.000 0.488 14 E N -1.171 119.030 120.200 0.001 0.000 2.389 14 E HA 0.435 4.785 4.350 -0.000 0.000 0.281 14 E C -2.321 174.270 176.600 -0.015 0.000 1.111 14 E CA -0.663 55.733 56.400 -0.007 0.000 0.869 14 E CB 1.714 31.409 29.700 -0.007 0.000 1.259 14 E HN 0.042 nan 8.360 nan 0.000 0.434 15 V N 2.348 122.251 119.914 -0.017 0.000 2.444 15 V HA 0.371 4.491 4.120 -0.000 0.000 0.294 15 V C -0.854 175.227 176.094 -0.023 0.000 1.022 15 V CA -0.643 61.644 62.300 -0.021 0.000 0.850 15 V CB 1.508 33.319 31.823 -0.020 0.000 0.992 15 V HN 0.646 nan 8.190 nan 0.000 0.426 16 D N 6.501 126.882 120.400 -0.031 0.000 2.278 16 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 16 D C -2.468 173.798 176.300 -0.058 0.000 1.052 16 D CA -1.794 52.180 54.000 -0.044 0.000 0.834 16 D CB 2.909 43.675 40.800 -0.057 0.000 1.194 16 D HN 0.350 nan 8.370 nan 0.000 0.481 17 P HA 0.276 nan 4.420 nan 0.000 0.267 17 P C 0.139 177.393 177.300 -0.076 0.000 1.804 17 P CA -0.464 62.610 63.100 -0.043 0.000 1.191 17 P CB 0.630 32.335 31.700 0.008 0.000 1.901 18 G N 2.292 110.988 108.800 -0.174 0.000 2.595 18 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.287 18 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.287 18 G C 0.631 175.458 174.900 -0.122 0.000 0.660 18 G CA -0.137 44.866 45.100 -0.163 0.000 2.101 18 G HN 0.219 nan 8.290 nan 0.000 0.529 19 R N -0.737 119.783 120.500 0.033 0.000 3.644 19 R HA -0.157 4.183 4.340 -0.000 0.000 0.308 19 R C -0.928 175.635 176.300 0.440 0.000 1.161 19 R CA 0.691 56.893 56.100 0.170 0.000 0.819 19 R CB -2.701 27.692 30.300 0.156 0.000 1.363 19 R HN 0.750 nan 8.270 nan 0.000 0.479 20 Y N -0.022 120.282 120.300 0.008 0.000 2.363 20 Y HA 0.279 4.829 4.550 -0.000 0.000 0.325 20 Y C 1.334 177.240 175.900 0.009 0.000 0.984 20 Y CA -1.046 57.060 58.100 0.010 0.000 1.248 20 Y CB 1.164 39.632 38.460 0.014 0.000 1.116 20 Y HN -0.114 nan 8.280 nan 0.000 0.470 21 N N 2.281 121.047 118.700 0.111 0.000 2.453 21 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 21 N C 0.480 176.022 175.510 0.054 0.000 1.041 21 N CA 1.265 54.352 53.050 0.062 0.000 0.900 21 N CB 0.241 38.744 38.487 0.025 0.000 0.961 21 N HN 0.612 nan 8.380 nan 0.000 0.443 22 K N -0.174 120.261 120.400 0.059 0.000 2.562 22 K HA 0.272 4.592 4.320 -0.000 0.000 0.201 22 K C -0.835 175.818 176.600 0.087 0.000 1.131 22 K CA 0.032 56.349 56.287 0.051 0.000 1.059 22 K CB 1.834 34.342 32.500 0.012 0.000 0.913 22 K HN -0.178 nan 8.250 nan 0.000 0.563 23 V N 0.663 120.671 119.914 0.157 0.000 2.932 23 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 23 V C -1.060 175.155 176.094 0.202 0.000 1.147 23 V CA -0.929 61.493 62.300 0.203 0.000 0.951 23 V CB 2.228 34.217 31.823 0.276 0.000 1.031 23 V HN 0.112 nan 8.190 nan 0.000 0.426 24 C N 3.371 122.745 119.300 0.124 0.000 2.609 24 C HA 0.574 5.034 4.460 -0.000 0.000 0.313 24 C C 0.029 175.032 174.990 0.023 0.000 1.175 24 C CA -0.838 58.211 59.018 0.051 0.000 1.434 24 C CB 1.840 29.598 27.740 0.030 0.000 2.005 24 C HN 0.954 nan 8.230 nan 0.000 0.471 25 R N 3.549 124.036 120.500 -0.020 0.000 2.196 25 R HA 0.682 5.022 4.340 -0.000 0.000 0.340 25 R C -0.886 175.393 176.300 -0.035 0.000 1.043 25 R CA -0.103 55.982 56.100 -0.026 0.000 0.883 25 R CB 0.245 30.521 30.300 -0.039 0.000 1.078 25 R HN 0.725 nan 8.270 nan 0.000 0.462 26 I N 2.858 123.402 120.570 -0.044 0.000 2.707 26 I HA 0.367 4.537 4.170 -0.000 0.000 0.309 26 I C -0.179 175.901 176.117 -0.062 0.000 1.001 26 I CA -0.894 60.377 61.300 -0.049 0.000 1.129 26 I CB 2.181 40.151 38.000 -0.050 0.000 1.308 26 I HN 0.572 nan 8.210 nan 0.000 0.466 27 E N 2.425 122.597 120.200 -0.047 0.000 2.340 27 E HA 0.824 5.174 4.350 -0.000 0.000 0.273 27 E C -1.431 175.159 176.600 -0.016 0.000 0.891 27 E CA -0.882 55.493 56.400 -0.042 0.000 0.757 27 E CB 2.739 32.425 29.700 -0.022 0.000 1.231 27 E HN 0.687 nan 8.360 nan 0.000 0.439 28 A N 1.001 123.825 122.820 0.008 0.000 2.582 28 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 28 A C -1.396 176.319 177.584 0.218 0.000 1.059 28 A CA -0.409 51.682 52.037 0.089 0.000 0.705 28 A CB 1.185 20.239 19.000 0.089 0.000 1.279 28 A HN 0.620 nan 8.150 nan 0.000 0.404 29 A N 0.666 123.606 122.820 0.199 0.000 2.271 29 A HA 0.815 5.135 4.320 -0.000 0.000 0.288 29 A C 0.735 178.426 177.584 0.179 0.000 1.094 29 A CA 0.334 52.486 52.037 0.193 0.000 0.828 29 A CB 0.604 19.656 19.000 0.087 0.000 1.091 29 A HN 1.966 nan 8.150 nan 0.000 0.493 30 S N -1.048 114.638 115.700 -0.024 0.000 2.601 30 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 30 S C 1.014 175.517 174.600 -0.161 0.000 1.305 30 S CA 0.176 58.171 58.200 -0.343 0.000 1.022 30 S CB 0.622 63.580 63.200 -0.403 0.000 0.940 30 S HN 0.641 nan 8.310 nan 0.000 0.525 31 T N 3.104 117.549 114.554 -0.181 0.000 3.067 31 T HA 0.049 4.399 4.350 -0.000 0.000 0.257 31 T C 1.449 176.097 174.700 -0.087 0.000 1.105 31 T CA 0.970 63.016 62.100 -0.091 0.000 1.104 31 T CB -0.132 68.697 68.868 -0.065 0.000 0.925 31 T HN 0.681 nan 8.240 nan 0.000 0.498 32 T N 1.329 115.814 114.554 -0.115 0.000 3.139 32 T HA 0.140 4.490 4.350 -0.000 0.000 0.226 32 T C 0.815 175.479 174.700 -0.060 0.000 1.010 32 T CA 0.267 62.310 62.100 -0.095 0.000 1.487 32 T CB -0.125 68.668 68.868 -0.126 0.000 1.204 32 T HN 0.136 nan 8.240 nan 0.000 0.437 33 Q N 1.430 121.212 119.800 -0.029 0.000 2.382 33 Q HA 0.199 4.539 4.340 -0.000 0.000 0.229 33 Q C -0.335 175.669 176.000 0.006 0.000 1.006 33 Q CA 0.213 56.023 55.803 0.013 0.000 0.916 33 Q CB 0.434 29.230 28.738 0.097 0.000 1.235 33 Q HN 0.286 nan 8.270 nan 0.000 0.512 34 D N 1.457 121.866 120.400 0.014 0.000 2.755 34 D HA 0.083 4.723 4.640 -0.000 0.000 0.257 34 D C -0.094 176.219 176.300 0.022 0.000 1.291 34 D CA 0.240 54.248 54.000 0.012 0.000 0.836 34 D CB 0.661 41.465 40.800 0.007 0.000 1.059 34 D HN 0.514 nan 8.370 nan 0.000 0.486 35 Q N -0.626 119.194 119.800 0.033 0.000 2.313 35 Q HA 0.134 4.474 4.340 -0.000 0.000 0.263 35 Q C 0.691 176.708 176.000 0.028 0.000 0.820 35 Q CA 0.042 55.865 55.803 0.032 0.000 0.974 35 Q CB 1.321 30.085 28.738 0.044 0.000 1.156 35 Q HN 0.116 nan 8.270 nan 0.000 0.517 36 C N 3.208 122.533 119.300 0.042 0.000 2.349 36 C HA 0.381 4.841 4.460 -0.000 0.000 0.348 36 C C -0.159 174.889 174.990 0.098 0.000 1.223 36 C CA -0.250 58.800 59.018 0.052 0.000 1.746 36 C CB -0.947 26.835 27.740 0.070 0.000 2.360 36 C HN 0.200 nan 8.230 nan 0.000 0.533 37 K N 4.021 124.474 120.400 0.089 0.000 2.258 37 K HA 0.830 5.150 4.320 -0.000 0.000 0.236 37 K C -1.251 175.416 176.600 0.111 0.000 1.008 37 K CA -0.837 55.515 56.287 0.109 0.000 0.869 37 K CB 1.662 34.181 32.500 0.030 0.000 1.171 37 K HN 0.464 nan 8.250 nan 0.000 0.447 38 L N 0.266 121.519 121.223 0.051 0.000 2.464 38 L HA 0.396 4.736 4.340 -0.000 0.000 0.266 38 L C -1.573 175.215 176.870 -0.136 0.000 0.965 38 L CA 0.074 54.840 54.840 -0.124 0.000 0.833 38 L CB 2.412 44.217 42.059 -0.424 0.000 1.296 38 L HN 0.612 nan 8.230 nan 0.000 0.405 39 T N 5.642 120.109 114.554 -0.144 0.000 2.812 39 T HA 0.772 5.122 4.350 -0.000 0.000 0.282 39 T C -1.445 173.195 174.700 -0.100 0.000 0.990 39 T CA -0.296 61.748 62.100 -0.094 0.000 0.960 39 T CB 1.276 70.115 68.868 -0.049 0.000 0.948 39 T HN 0.530 nan 8.240 nan 0.000 0.438 40 L N 2.946 124.110 121.223 -0.098 0.000 2.526 40 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 40 L C -1.480 175.347 176.870 -0.071 0.000 0.943 40 L CA -0.495 54.284 54.840 -0.102 0.000 0.859 40 L CB 2.028 43.958 42.059 -0.216 0.000 1.313 40 L HN 0.494 nan 8.230 nan 0.000 0.406 41 D N 4.896 125.283 120.400 -0.022 0.000 2.313 41 D HA 0.599 5.239 4.640 -0.000 0.000 0.247 41 D C -0.423 175.866 176.300 -0.018 0.000 1.094 41 D CA 0.281 54.292 54.000 0.019 0.000 0.925 41 D CB 2.111 42.967 40.800 0.094 0.000 1.188 41 D HN 0.486 nan 8.370 nan 0.000 0.430 42 I N 1.053 121.651 120.570 0.048 0.000 2.908 42 I HA 0.014 4.184 4.170 -0.000 0.000 0.300 42 I C -0.481 175.763 176.117 0.212 0.000 1.385 42 I CA -0.765 60.603 61.300 0.113 0.000 1.004 42 I CB 2.606 40.611 38.000 0.008 0.000 1.309 42 I HN 0.114 nan 8.210 nan 0.000 0.449 43 N N 3.429 122.330 118.700 0.335 0.000 2.549 43 N HA 0.096 4.836 4.740 -0.000 0.000 0.267 43 N C 0.756 176.395 175.510 0.214 0.000 1.182 43 N CA 0.189 53.366 53.050 0.212 0.000 1.019 43 N CB 0.948 39.498 38.487 0.105 0.000 1.380 43 N HN 0.401 nan 8.380 nan 0.000 0.505 44 V N 2.366 122.369 119.914 0.148 0.000 2.828 44 V HA -0.190 3.930 4.120 -0.000 0.000 0.260 44 V C 2.157 178.292 176.094 0.069 0.000 1.101 44 V CA 1.478 63.836 62.300 0.097 0.000 1.123 44 V CB -0.426 31.433 31.823 0.061 0.000 0.704 44 V HN 0.644 nan 8.190 nan 0.000 0.493 45 E N -0.055 120.185 120.200 0.067 0.000 2.051 45 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 45 E C 2.212 178.837 176.600 0.043 0.000 0.979 45 E CA 0.789 57.213 56.400 0.039 0.000 0.803 45 E CB 0.008 29.723 29.700 0.024 0.000 0.761 45 E HN 0.544 nan 8.360 nan 0.000 0.451 46 L N -0.447 120.805 121.223 0.049 0.000 2.131 46 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 46 L C 0.578 177.542 176.870 0.156 0.000 1.087 46 L CA 0.387 55.248 54.840 0.035 0.000 0.767 46 L CB 0.299 42.306 42.059 -0.087 0.000 0.917 46 L HN 0.103 nan 8.230 nan 0.000 0.441 47 F N 1.076 121.050 119.950 0.039 0.000 2.824 47 F HA 0.456 4.983 4.527 -0.000 0.000 0.375 47 F C -2.574 173.301 175.800 0.124 0.000 1.190 47 F CA -2.941 55.136 58.000 0.129 0.000 1.180 47 F CB 0.617 39.827 39.000 0.351 0.000 1.477 47 F HN -0.262 nan 8.300 nan 0.000 0.542 48 P HA 0.322 nan 4.420 nan 0.000 0.269 48 P C -1.245 175.791 177.300 -0.439 0.000 1.215 48 P CA -0.029 62.925 63.100 -0.244 0.000 0.780 48 P CB 1.235 32.840 31.700 -0.157 0.000 0.898 49 V N 0.962 120.729 119.914 -0.244 0.000 2.882 49 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 49 V C -0.361 175.673 176.094 -0.102 0.000 1.273 49 V CA -0.643 61.531 62.300 -0.211 0.000 0.949 49 V CB 1.843 33.561 31.823 -0.175 0.000 1.071 49 V HN 0.722 nan 8.190 nan 0.000 0.432 50 A N 2.950 125.722 122.820 -0.080 0.000 2.344 50 A HA 1.018 5.338 4.320 -0.000 0.000 0.307 50 A C 0.235 177.801 177.584 -0.030 0.000 1.151 50 A CA -0.200 51.810 52.037 -0.046 0.000 0.842 50 A CB 1.471 20.447 19.000 -0.041 0.000 1.350 50 A HN 1.810 nan 8.150 nan 0.000 0.459 51 A N 0.442 123.251 122.820 -0.019 0.000 2.540 51 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 51 A C 0.225 177.808 177.584 -0.002 0.000 1.061 51 A CA 0.447 52.479 52.037 -0.008 0.000 0.758 51 A CB -0.338 18.659 19.000 -0.005 0.000 0.991 51 A HN 1.158 nan 8.150 nan 0.000 0.502 52 Q N 0.802 120.607 119.800 0.008 0.000 2.419 52 Q HA -0.109 4.231 4.340 -0.000 0.000 0.316 52 Q C -1.162 174.848 176.000 0.017 0.000 1.434 52 Q CA 0.880 56.693 55.803 0.015 0.000 0.780 52 Q CB -1.259 27.485 28.738 0.010 0.000 1.083 52 Q HN 0.912 nan 8.270 nan 0.000 0.357 53 D N 0.298 120.714 120.400 0.028 0.000 2.527 53 D HA 0.348 4.988 4.640 -0.000 0.000 0.233 53 D C -0.130 176.209 176.300 0.065 0.000 1.063 53 D CA -0.276 53.744 54.000 0.034 0.000 0.880 53 D CB 1.521 42.332 40.800 0.019 0.000 1.457 53 D HN 0.211 nan 8.370 nan 0.000 0.475 54 S N 1.448 117.191 115.700 0.071 0.000 2.543 54 S HA 0.528 4.998 4.470 -0.000 0.000 0.299 54 S C -0.151 174.522 174.600 0.122 0.000 1.125 54 S CA -0.733 57.522 58.200 0.092 0.000 1.098 54 S CB -0.086 63.154 63.200 0.067 0.000 1.063 54 S HN 0.271 nan 8.310 nan 0.000 0.493 55 L N 2.676 123.994 121.223 0.157 0.000 2.331 55 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 55 L C -0.051 176.953 176.870 0.223 0.000 1.022 55 L CA -0.661 54.286 54.840 0.178 0.000 0.812 55 L CB 2.146 44.298 42.059 0.156 0.000 1.257 55 L HN 0.502 nan 8.230 nan 0.000 0.435 56 T N 1.538 116.218 114.554 0.209 0.000 2.756 56 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 56 T C -0.188 174.686 174.700 0.290 0.000 0.985 56 T CA -0.504 61.749 62.100 0.255 0.000 0.955 56 T CB 1.298 70.278 68.868 0.186 0.000 0.930 56 T HN 0.154 nan 8.240 nan 0.000 0.451 57 V N 3.951 124.083 119.914 0.362 0.000 2.481 57 V HA 0.636 4.756 4.120 -0.000 0.000 0.286 57 V C 0.440 176.755 176.094 0.369 0.000 1.042 57 V CA -0.492 61.962 62.300 0.257 0.000 0.928 57 V CB 1.547 33.431 31.823 0.101 0.000 0.986 57 V HN 0.991 nan 8.190 nan 0.000 0.462 58 T N 4.763 119.425 114.554 0.180 0.000 2.864 58 T HA 0.812 5.162 4.350 -0.000 0.000 0.289 58 T C -0.508 174.226 174.700 0.057 0.000 1.082 58 T CA -0.385 61.825 62.100 0.182 0.000 1.009 58 T CB 2.011 70.916 68.868 0.061 0.000 1.234 58 T HN 0.452 nan 8.240 nan 0.000 0.526 59 I N -0.339 120.280 120.570 0.082 0.000 3.486 59 I HA 0.771 4.941 4.170 -0.000 0.000 0.316 59 I C -0.902 175.236 176.117 0.035 0.000 1.230 59 I CA -1.236 60.075 61.300 0.018 0.000 0.948 59 I CB 1.801 39.777 38.000 -0.039 0.000 1.340 59 I HN 0.988 nan 8.210 nan 0.000 0.474 60 A N 1.221 124.061 122.820 0.034 0.000 2.437 60 A HA 0.283 4.603 4.320 -0.000 0.000 0.684 60 A C -0.766 176.777 177.584 -0.068 0.000 0.148 60 A CA -0.210 51.829 52.037 0.004 0.000 0.048 60 A CB -1.101 17.890 19.000 -0.015 0.000 3.962 60 A HN 1.201 nan 8.150 nan 0.000 0.547 61 S N 0.389 116.021 115.700 -0.113 0.000 2.594 61 S HA 0.922 5.392 4.470 -0.000 0.000 0.322 61 S C -0.240 174.175 174.600 -0.310 0.000 1.085 61 S CA 0.537 58.600 58.200 -0.227 0.000 1.116 61 S CB 0.948 64.115 63.200 -0.055 0.000 0.979 61 S HN 2.570 nan 8.310 nan 0.000 0.465 62 S N 2.512 117.846 115.700 -0.610 0.000 2.606 62 S HA 0.247 4.717 4.470 -0.000 0.000 0.274 62 S C -0.716 173.606 174.600 -0.464 0.000 1.092 62 S CA -0.844 57.120 58.200 -0.394 0.000 1.013 62 S CB -0.821 62.262 63.200 -0.196 0.000 1.223 62 S HN 0.908 nan 8.310 nan 0.000 0.464 77 R N 0.740 121.292 120.500 0.086 0.000 3.577 77 R HA -0.116 4.224 4.340 -0.000 0.000 0.589 77 R C 0.475 176.835 176.300 0.100 0.000 0.309 77 R CA 0.524 56.670 56.100 0.078 0.000 1.817 77 R CB -1.163 29.180 30.300 0.072 0.000 1.018 77 R HN 0.678 nan 8.270 nan 0.000 0.587 78 S N -0.223 115.531 115.700 0.090 0.000 2.592 78 S HA 0.155 4.625 4.470 -0.000 0.000 0.256 78 S C -0.173 174.542 174.600 0.192 0.000 1.369 78 S CA -0.027 58.248 58.200 0.124 0.000 0.984 78 S CB 0.443 63.698 63.200 0.092 0.000 0.919 78 S HN 0.548 nan 8.310 nan 0.000 0.576 79 W N 2.082 123.392 121.300 0.016 0.000 2.278 79 W HA 0.421 5.081 4.660 -0.000 0.000 0.317 79 W C -0.016 176.519 176.519 0.027 0.000 1.030 79 W CA -0.966 56.395 57.345 0.028 0.000 1.334 79 W CB 0.530 29.999 29.460 0.015 0.000 1.215 79 W HN 0.567 nan 8.180 nan 0.000 0.405 80 R N 5.998 126.193 120.500 -0.508 0.000 2.640 80 R HA 0.035 4.375 4.340 -0.000 0.000 0.270 80 R C -1.745 173.909 176.300 -1.078 0.000 1.024 80 R CA -0.764 54.991 56.100 -0.575 0.000 1.085 80 R CB 0.021 30.120 30.300 -0.335 0.000 0.963 80 R HN 0.331 nan 8.270 nan 0.000 0.426 81 P HA 0.006 nan 4.420 nan 0.000 0.339 81 P C -1.602 175.437 177.300 -0.434 0.000 1.413 81 P CA -0.358 62.370 63.100 -0.620 0.000 0.833 81 P CB -0.448 31.097 31.700 -0.259 0.000 2.004 82 P HA -0.088 nan 4.420 nan 0.000 0.200 82 P C 0.618 177.853 177.300 -0.109 0.000 1.048 82 P CA 0.891 63.923 63.100 -0.114 0.000 0.734 82 P CB -0.309 31.365 31.700 -0.043 0.000 0.648 83 Q N -1.811 117.949 119.800 -0.068 0.000 2.097 83 Q HA -0.283 4.057 4.340 -0.000 0.000 0.148 83 Q C 1.472 177.446 176.000 -0.042 0.000 1.026 83 Q CA 1.744 57.514 55.803 -0.054 0.000 1.406 83 Q CB -2.358 26.338 28.738 -0.069 0.000 1.450 83 Q HN 0.532 nan 8.270 nan 0.000 0.882 84 A N 0.526 123.317 122.820 -0.048 0.000 2.250 84 A HA 0.254 4.574 4.320 -0.000 0.000 0.208 84 A C 1.825 179.406 177.584 -0.006 0.000 1.254 84 A CA 1.179 53.200 52.037 -0.026 0.000 0.858 84 A CB -0.661 18.324 19.000 -0.025 0.000 0.820 84 A HN 0.570 nan 8.150 nan 0.000 0.484 85 G N -0.492 108.304 108.800 -0.006 0.000 2.450 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 85 G C 0.590 175.494 174.900 0.005 0.000 1.130 85 G CA 0.836 45.938 45.100 0.004 0.000 0.760 85 G HN 0.481 nan 8.290 nan 0.000 0.557 86 D N 0.334 120.734 120.400 -0.000 0.000 2.930 86 D HA 0.402 5.042 4.640 -0.000 0.000 0.304 86 D C 0.558 176.858 176.300 0.000 0.000 1.298 86 D CA 0.027 54.027 54.000 0.001 0.000 0.949 86 D CB 0.570 41.369 40.800 -0.002 0.000 1.013 86 D HN 0.238 nan 8.370 nan 0.000 0.510 87 R N -0.894 119.609 120.500 0.005 0.000 2.829 87 R HA 0.272 4.612 4.340 -0.000 0.000 0.267 87 R C -0.077 176.232 176.300 0.016 0.000 1.051 87 R CA -0.762 55.342 56.100 0.006 0.000 0.927 87 R CB 0.807 31.107 30.300 0.000 0.000 1.292 87 R HN 0.109 nan 8.270 nan 0.000 0.445 88 S N 0.304 116.015 115.700 0.019 0.000 2.572 88 S HA 0.269 4.739 4.470 -0.000 0.000 0.267 88 S C 0.307 174.932 174.600 0.040 0.000 1.361 88 S CA -0.161 58.056 58.200 0.027 0.000 1.009 88 S CB 0.245 63.460 63.200 0.024 0.000 0.888 88 S HN 0.460 nan 8.310 nan 0.000 0.553 89 L N 0.176 121.429 121.223 0.050 0.000 2.508 89 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 89 L C 0.675 177.597 176.870 0.088 0.000 1.456 89 L CA -0.477 54.405 54.840 0.070 0.000 0.693 89 L CB 0.217 42.314 42.059 0.063 0.000 0.965 89 L HN 0.906 nan 8.230 nan 0.000 0.517 90 A N 0.230 123.100 122.820 0.083 0.000 2.088 90 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 90 A C 1.168 178.842 177.584 0.150 0.000 1.420 90 A CA 0.804 52.900 52.037 0.098 0.000 1.371 90 A CB -0.640 18.386 19.000 0.044 0.000 0.788 90 A HN 0.658 nan 8.150 nan 0.000 0.575 91 D N -0.873 119.628 120.400 0.168 0.000 2.491 91 D HA -0.005 4.635 4.640 -0.000 0.000 0.228 91 D C -0.714 175.754 176.300 0.281 0.000 1.183 91 D CA -0.300 53.826 54.000 0.209 0.000 0.827 91 D CB -0.137 40.752 40.800 0.148 0.000 0.989 91 D HN 0.161 nan 8.370 nan 0.000 0.494 92 D N 0.938 121.530 120.400 0.321 0.000 2.924 92 D HA 0.019 4.659 4.640 -0.000 0.000 0.239 92 D C -0.494 175.779 176.300 -0.046 0.000 1.198 92 D CA 0.474 54.545 54.000 0.118 0.000 0.958 92 D CB -0.320 40.476 40.800 -0.006 0.000 1.169 92 D HN 0.385 nan 8.370 nan 0.000 0.438 93 Y N -0.854 119.461 120.300 0.025 0.000 3.071 93 Y HA 0.262 4.812 4.550 -0.000 0.000 0.301 93 Y C 0.480 176.379 175.900 -0.001 0.000 1.657 93 Y CA -1.208 56.898 58.100 0.010 0.000 1.078 93 Y CB 0.892 39.351 38.460 -0.002 0.000 1.465 93 Y HN -0.250 nan 8.280 nan 0.000 0.496 94 D N -0.471 120.015 120.400 0.144 0.000 2.692 94 D HA 0.163 4.803 4.640 -0.000 0.000 0.290 94 D C -1.456 174.756 176.300 -0.148 0.000 1.455 94 D CA 0.279 54.294 54.000 0.025 0.000 0.796 94 D CB 0.902 41.761 40.800 0.097 0.000 1.131 94 D HN 0.484 nan 8.370 nan 0.000 0.467 95 Y N 0.352 120.499 120.300 -0.255 0.000 2.194 95 Y HA 0.201 4.751 4.550 -0.000 0.000 0.314 95 Y C -1.979 173.786 175.900 -0.224 0.000 1.323 95 Y CA -0.783 57.117 58.100 -0.334 0.000 1.357 95 Y CB 1.072 39.124 38.460 -0.681 0.000 1.300 95 Y HN -0.218 nan 8.280 nan 0.000 0.396 96 V N 6.969 126.939 119.914 0.094 0.000 2.516 96 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 96 V C -0.235 175.889 176.094 0.050 0.000 0.992 96 V CA -0.509 61.823 62.300 0.054 0.000 0.857 96 V CB 1.071 32.922 31.823 0.047 0.000 1.047 96 V HN 0.739 nan 8.190 nan 0.000 0.455 97 M N 3.351 122.984 119.600 0.056 0.000 2.444 97 M HA 0.611 5.091 4.480 -0.000 0.000 0.319 97 M C -0.946 175.451 176.300 0.161 0.000 1.183 97 M CA -0.645 54.687 55.300 0.053 0.000 1.032 97 M CB 1.916 34.450 32.600 -0.110 0.000 1.569 97 M HN 0.597 nan 8.290 nan 0.000 0.468 98 Y N -0.071 120.269 120.300 0.067 0.000 2.485 98 Y HA 0.794 5.344 4.550 -0.000 0.000 0.345 98 Y C -0.283 175.737 175.900 0.201 0.000 0.998 98 Y CA -0.801 57.265 58.100 -0.056 0.000 1.059 98 Y CB 1.811 40.046 38.460 -0.375 0.000 1.234 98 Y HN 0.731 nan 8.280 nan 0.000 0.461 99 G N 1.656 110.825 108.800 0.616 0.000 2.570 99 G HA2 0.521 4.481 3.960 -0.000 0.000 0.310 99 G HA3 0.521 4.481 3.960 -0.000 0.000 0.310 99 G C -1.594 173.319 174.900 0.020 0.000 1.266 99 G CA -0.733 44.403 45.100 0.059 0.000 0.825 99 G HN 0.601 nan 8.290 nan 0.000 0.483 100 T N -0.354 114.097 114.554 -0.171 0.000 2.906 100 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 100 T C -0.380 174.143 174.700 -0.294 0.000 1.075 100 T CA 0.233 62.262 62.100 -0.118 0.000 1.005 100 T CB 1.753 70.603 68.868 -0.030 0.000 1.136 100 T HN 1.333 nan 8.240 nan 0.000 0.498 101 A N 0.872 123.407 122.820 -0.476 0.000 2.337 101 A HA 0.785 5.105 4.320 -0.000 0.000 0.329 101 A C -0.226 177.261 177.584 -0.161 0.000 1.146 101 A CA -0.773 50.811 52.037 -0.755 0.000 0.800 101 A CB 0.537 18.514 19.000 -1.705 0.000 1.220 101 A HN 0.994 nan 8.150 nan 0.000 0.472 102 Y N 1.255 121.467 120.300 -0.147 0.000 2.610 102 Y HA 0.481 5.031 4.550 -0.000 0.000 0.234 102 Y C 0.889 176.852 175.900 0.105 0.000 1.050 102 Y CA -0.428 57.657 58.100 -0.026 0.000 1.381 102 Y CB -0.279 38.155 38.460 -0.042 0.000 1.187 102 Y HN 0.402 nan 8.280 nan 0.000 0.495 103 K N 0.850 121.266 120.400 0.027 0.000 2.185 103 K HA 0.229 4.549 4.320 -0.000 0.000 0.271 103 K C -1.923 174.822 176.600 0.242 0.000 1.013 103 K CA -0.543 55.839 56.287 0.158 0.000 0.943 103 K CB 0.521 33.063 32.500 0.071 0.000 0.998 103 K HN 0.199 nan 8.250 nan 0.000 0.468 104 F N 2.474 122.440 119.950 0.026 0.000 2.307 104 F HA 0.201 4.728 4.527 -0.000 0.000 0.369 104 F C 0.516 176.346 175.800 0.049 0.000 1.076 104 F CA -0.596 57.418 58.000 0.023 0.000 1.149 104 F CB 0.974 39.974 39.000 -0.001 0.000 1.410 104 F HN 0.487 nan 8.300 nan 0.000 0.481 105 E N 2.372 122.655 120.200 0.138 0.000 2.250 105 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 105 E C -0.914 175.724 176.600 0.062 0.000 1.018 105 E CA -0.486 55.990 56.400 0.126 0.000 0.873 105 E CB 1.137 30.962 29.700 0.209 0.000 1.134 105 E HN 0.494 nan 8.360 nan 0.000 0.403 106 E N 2.317 122.554 120.200 0.061 0.000 2.182 106 E HA 0.230 4.580 4.350 -0.000 0.000 0.258 106 E C -1.232 175.387 176.600 0.031 0.000 0.879 106 E CA -0.614 55.808 56.400 0.037 0.000 0.754 106 E CB 1.924 31.650 29.700 0.044 0.000 1.162 106 E HN 0.263 nan 8.360 nan 0.000 0.419 107 V N 3.855 123.778 119.914 0.015 0.000 2.299 107 V HA 0.058 4.178 4.120 -0.000 0.000 0.255 107 V C 0.410 176.512 176.094 0.013 0.000 1.100 107 V CA -0.388 61.921 62.300 0.015 0.000 0.938 107 V CB -0.748 31.077 31.823 0.003 0.000 1.139 107 V HN 0.944 nan 8.190 nan 0.000 0.490 108 S N 3.646 119.357 115.700 0.018 0.000 3.117 108 S HA -0.276 4.194 4.470 -0.000 0.000 0.639 108 S C 0.543 175.152 174.600 0.016 0.000 2.869 108 S CA 0.900 59.110 58.200 0.017 0.000 3.055 108 S CB -0.744 62.465 63.200 0.015 0.000 0.329 108 S HN 0.990 nan 8.310 nan 0.000 1.794 109 K N 0.120 120.530 120.400 0.016 0.000 2.326 109 K HA -0.266 4.054 4.320 -0.000 0.000 0.145 109 K C 0.092 176.703 176.600 0.019 0.000 1.453 109 K CA 1.920 58.217 56.287 0.017 0.000 0.694 109 K CB -1.217 31.292 32.500 0.016 0.000 0.547 109 K HN 0.996 nan 8.250 nan 0.000 0.982 110 D N 0.779 121.191 120.400 0.020 0.000 2.643 110 D HA 0.193 4.833 4.640 -0.000 0.000 0.244 110 D C -0.238 176.074 176.300 0.020 0.000 1.257 110 D CA -0.007 54.007 54.000 0.023 0.000 0.831 110 D CB -0.203 40.614 40.800 0.027 0.000 1.043 110 D HN 0.147 nan 8.370 nan 0.000 0.488 111 L N 1.115 122.345 121.223 0.012 0.000 2.281 111 L HA 0.356 4.696 4.340 -0.000 0.000 0.285 111 L C 0.474 177.335 176.870 -0.015 0.000 1.074 111 L CA -0.310 54.529 54.840 -0.002 0.000 0.817 111 L CB 1.093 43.150 42.059 -0.003 0.000 1.168 111 L HN -0.141 nan 8.230 nan 0.000 0.434 112 I N 2.504 123.052 120.570 -0.037 0.000 2.924 112 I HA 0.796 4.966 4.170 -0.000 0.000 0.316 112 I C 0.057 176.095 176.117 -0.131 0.000 1.014 112 I CA -0.806 60.457 61.300 -0.061 0.000 1.106 112 I CB 1.830 39.802 38.000 -0.047 0.000 1.311 112 I HN 0.627 nan 8.210 nan 0.000 0.502 113 A N 2.762 125.469 122.820 -0.189 0.000 2.513 113 A HA 0.551 4.871 4.320 -0.000 0.000 0.285 113 A C -0.917 176.399 177.584 -0.446 0.000 1.047 113 A CA -0.559 51.292 52.037 -0.311 0.000 0.864 113 A CB 0.749 19.574 19.000 -0.293 0.000 1.373 113 A HN 0.507 nan 8.150 nan 0.000 0.403 114 V N 0.028 119.622 119.914 -0.534 0.000 2.567 114 V HA 0.746 4.866 4.120 -0.000 0.000 0.289 114 V C -0.693 175.098 176.094 -0.505 0.000 1.049 114 V CA -0.702 61.217 62.300 -0.635 0.000 0.969 114 V CB 0.678 32.080 31.823 -0.701 0.000 0.995 114 V HN 0.625 nan 8.190 nan 0.000 0.471 115 Y N 3.275 123.297 120.300 -0.464 0.000 2.335 115 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 115 Y C -0.562 174.939 175.900 -0.666 0.000 0.987 115 Y CA -0.230 57.529 58.100 -0.569 0.000 1.140 115 Y CB 1.462 39.342 38.460 -0.967 0.000 1.173 115 Y HN 0.649 nan 8.280 nan 0.000 0.486 116 Y N 1.577 121.733 120.300 -0.240 0.000 2.328 116 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 116 Y C 0.129 176.046 175.900 0.028 0.000 0.966 116 Y CA -0.639 57.364 58.100 -0.162 0.000 1.136 116 Y CB 2.080 40.425 38.460 -0.192 0.000 1.170 116 Y HN 0.430 nan 8.280 nan 0.000 0.470 117 S N 3.982 119.767 115.700 0.141 0.000 2.473 117 S HA 0.640 5.110 4.470 -0.000 0.000 0.307 117 S C -1.351 173.173 174.600 -0.128 0.000 1.094 117 S CA -0.522 57.801 58.200 0.204 0.000 1.070 117 S CB 0.158 63.493 63.200 0.225 0.000 1.019 117 S HN 0.393 nan 8.310 nan 0.000 0.480 118 F N 3.237 123.280 119.950 0.156 0.000 2.307 118 F HA 0.420 4.947 4.527 -0.000 0.000 0.369 118 F C 1.510 177.342 175.800 0.053 0.000 1.076 118 F CA -0.658 57.412 58.000 0.116 0.000 1.149 118 F CB 0.712 39.779 39.000 0.111 0.000 1.410 118 F HN 0.868 nan 8.300 nan 0.000 0.481 119 G N 1.426 110.284 108.800 0.095 0.000 2.393 119 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.304 119 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.304 119 G C 1.126 176.051 174.900 0.043 0.000 0.977 119 G CA 0.942 46.058 45.100 0.028 0.000 0.803 119 G HN 1.506 nan 8.290 nan 0.000 0.511 120 G N -2.094 106.757 108.800 0.084 0.000 2.935 120 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.213 120 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.213 120 G C 0.145 175.128 174.900 0.138 0.000 0.984 120 G CA -0.084 45.061 45.100 0.076 0.000 0.790 120 G HN 0.855 nan 8.290 nan 0.000 0.538 121 L N 2.741 124.100 121.223 0.226 0.000 2.276 121 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 121 L C 0.584 177.689 176.870 0.392 0.000 1.024 121 L CA -0.682 54.322 54.840 0.272 0.000 0.826 121 L CB 1.277 43.477 42.059 0.235 0.000 1.211 121 L HN 0.051 nan 8.230 nan 0.000 0.422 122 L N 4.044 125.447 121.223 0.301 0.000 2.466 122 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 122 L C 0.006 177.075 176.870 0.331 0.000 1.189 122 L CA 0.032 55.080 54.840 0.348 0.000 0.813 122 L CB 1.066 43.297 42.059 0.287 0.000 1.118 122 L HN 0.646 nan 8.230 nan 0.000 0.471 123 M N 1.680 121.476 119.600 0.328 0.000 2.523 123 M HA 0.412 4.891 4.480 -0.000 0.000 0.287 123 M C -1.846 174.497 176.300 0.072 0.000 1.160 123 M CA -0.580 54.841 55.300 0.202 0.000 0.902 123 M CB 2.470 35.255 32.600 0.309 0.000 1.752 123 M HN 0.649 nan 8.290 nan 0.000 0.504 124 R N 3.348 123.790 120.500 -0.097 0.000 2.621 124 R HA 0.777 5.117 4.340 -0.000 0.000 0.284 124 R C -2.456 173.653 176.300 -0.320 0.000 0.998 124 R CA -0.648 55.243 56.100 -0.348 0.000 0.895 124 R CB 2.134 32.191 30.300 -0.405 0.000 1.195 124 R HN 0.712 nan 8.270 nan 0.000 0.450 125 L N 1.976 122.968 121.223 -0.386 0.000 2.341 125 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 125 L C -1.096 175.597 176.870 -0.295 0.000 1.009 125 L CA -0.303 54.342 54.840 -0.326 0.000 0.819 125 L CB 2.064 43.880 42.059 -0.404 0.000 1.323 125 L HN 0.836 nan 8.230 nan 0.000 0.425 126 E N 1.293 121.376 120.200 -0.195 0.000 2.383 126 E HA 0.693 5.043 4.350 -0.000 0.000 0.275 126 E C -0.684 175.850 176.600 -0.110 0.000 0.918 126 E CA 0.009 56.317 56.400 -0.153 0.000 0.764 126 E CB 2.052 31.685 29.700 -0.111 0.000 1.252 126 E HN 0.833 nan 8.360 nan 0.000 0.449 127 G N 2.269 111.007 108.800 -0.103 0.000 2.251 127 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.058 127 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.058 127 G C -0.302 174.556 174.900 -0.069 0.000 0.922 127 G CA 0.187 45.240 45.100 -0.078 0.000 1.133 127 G HN 0.589 nan 8.290 nan 0.000 0.410 128 N N -1.433 117.201 118.700 -0.109 0.000 2.804 128 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 128 N C 0.412 175.944 175.510 0.037 0.000 1.303 128 N CA 0.819 53.851 53.050 -0.031 0.000 2.109 128 N CB -0.133 38.371 38.487 0.028 0.000 1.106 128 N HN 0.751 nan 8.380 nan 0.000 0.740 129 Y N 0.915 121.247 120.300 0.053 0.000 2.607 129 Y HA 0.547 5.097 4.550 -0.000 0.000 0.266 129 Y C 0.215 176.154 175.900 0.066 0.000 1.178 129 Y CA -0.483 57.646 58.100 0.048 0.000 1.226 129 Y CB -0.088 38.389 38.460 0.027 0.000 1.144 129 Y HN -0.047 nan 8.280 nan 0.000 0.528 130 R N -0.552 119.978 120.500 0.051 0.000 2.865 130 R HA 0.303 4.643 4.340 -0.000 0.000 0.370 130 R C 0.041 176.399 176.300 0.097 0.000 1.168 130 R CA -0.306 55.859 56.100 0.109 0.000 1.058 130 R CB -1.209 29.140 30.300 0.082 0.000 1.419 130 R HN 0.166 nan 8.270 nan 0.000 0.580 131 N N 0.661 119.421 118.700 0.100 0.000 2.609 131 N HA -0.022 4.718 4.740 -0.000 0.000 0.190 131 N C 0.281 175.845 175.510 0.089 0.000 1.157 131 N CA 0.940 54.044 53.050 0.090 0.000 0.918 131 N CB 0.368 38.904 38.487 0.081 0.000 0.978 131 N HN 0.381 nan 8.380 nan 0.000 0.448 132 L N -1.456 119.824 121.223 0.095 0.000 3.635 132 L HA 0.228 4.568 4.340 -0.000 0.000 0.338 132 L C 0.945 177.868 176.870 0.089 0.000 1.275 132 L CA -0.068 54.821 54.840 0.082 0.000 1.092 132 L CB 0.351 42.449 42.059 0.066 0.000 1.465 132 L HN -0.112 nan 8.230 nan 0.000 0.625 133 N N -0.074 118.692 118.700 0.109 0.000 2.742 133 N HA 0.071 4.811 4.740 -0.000 0.000 0.233 133 N C 0.465 176.052 175.510 0.129 0.000 1.033 133 N CA 0.213 53.333 53.050 0.117 0.000 0.993 133 N CB 0.606 39.177 38.487 0.141 0.000 1.544 133 N HN 0.112 nan 8.380 nan 0.000 0.459 134 N N 2.347 121.131 118.700 0.141 0.000 2.405 134 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 134 N C -0.331 175.318 175.510 0.231 0.000 1.152 134 N CA 0.074 53.222 53.050 0.164 0.000 0.948 134 N CB 0.405 38.957 38.487 0.108 0.000 1.111 134 N HN 0.164 nan 8.380 nan 0.000 0.485 135 L N 3.194 124.550 121.223 0.221 0.000 2.490 135 L HA 0.239 4.579 4.340 -0.000 0.000 0.245 135 L C 1.452 178.505 176.870 0.305 0.000 1.185 135 L CA -0.315 54.645 54.840 0.200 0.000 0.813 135 L CB 0.620 42.749 42.059 0.117 0.000 1.233 135 L HN 0.435 nan 8.230 nan 0.000 0.489 136 K N -0.064 120.379 120.400 0.072 0.000 2.437 136 K HA 0.182 4.502 4.320 -0.000 0.000 0.205 136 K C -0.282 176.291 176.600 -0.045 0.000 1.026 136 K CA -0.128 56.075 56.287 -0.140 0.000 1.153 136 K CB 0.399 32.510 32.500 -0.648 0.000 0.863 136 K HN 0.469 nan 8.250 nan 0.000 0.502 137 Q N 0.847 120.671 119.800 0.041 0.000 2.316 137 Q HA 0.053 4.393 4.340 -0.000 0.000 0.215 137 Q C 1.036 177.064 176.000 0.047 0.000 1.020 137 Q CA -0.196 55.630 55.803 0.038 0.000 0.970 137 Q CB 0.847 29.621 28.738 0.061 0.000 1.187 137 Q HN 0.194 nan 8.270 nan 0.000 0.546 138 E N 0.711 120.947 120.200 0.061 0.000 2.112 138 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 138 E C -0.163 176.528 176.600 0.152 0.000 0.979 138 E CA 0.116 56.564 56.400 0.080 0.000 0.814 138 E CB 0.229 29.988 29.700 0.097 0.000 0.762 138 E HN 0.422 nan 8.360 nan 0.000 0.460 139 N N 0.925 119.726 118.700 0.168 0.000 2.236 139 N HA 0.042 4.782 4.740 -0.000 0.000 0.238 139 N C -0.755 174.831 175.510 0.127 0.000 1.244 139 N CA 1.522 54.665 53.050 0.155 0.000 0.848 139 N CB 0.984 39.547 38.487 0.128 0.000 1.094 139 N HN 0.377 nan 8.380 nan 0.000 0.448 140 A N 1.844 124.687 122.820 0.038 0.000 1.853 140 A HA 0.283 4.603 4.320 -0.000 0.000 0.260 140 A C -2.082 175.534 177.584 0.054 0.000 0.973 140 A CA -0.716 51.407 52.037 0.143 0.000 0.811 140 A CB -0.389 18.814 19.000 0.338 0.000 0.795 140 A HN 0.439 nan 8.150 nan 0.000 0.331 141 Y N 1.645 121.857 120.300 -0.145 0.000 2.350 141 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 141 Y C 0.005 175.880 175.900 -0.041 0.000 0.961 141 Y CA -1.104 56.935 58.100 -0.102 0.000 1.100 141 Y CB 1.956 40.327 38.460 -0.148 0.000 1.179 141 Y HN 0.767 nan 8.280 nan 0.000 0.454 142 L N 4.411 125.704 121.223 0.117 0.000 2.357 142 L HA 0.731 5.071 4.340 -0.000 0.000 0.273 142 L C -1.443 175.336 176.870 -0.151 0.000 1.080 142 L CA -0.477 54.331 54.840 -0.054 0.000 0.803 142 L CB 0.835 42.773 42.059 -0.200 0.000 1.174 142 L HN 0.494 nan 8.230 nan 0.000 0.443 143 L N 5.281 126.341 121.223 -0.271 0.000 2.393 143 L HA 0.688 5.028 4.340 -0.000 0.000 0.260 143 L C -0.912 175.796 176.870 -0.269 0.000 1.002 143 L CA -0.190 54.348 54.840 -0.504 0.000 0.818 143 L CB 2.019 43.318 42.059 -1.267 0.000 1.369 143 L HN 0.462 nan 8.230 nan 0.000 0.412 144 I N 1.105 121.673 120.570 -0.004 0.000 2.842 144 I HA 0.648 4.818 4.170 -0.000 0.000 0.297 144 I C -1.128 175.154 176.117 0.275 0.000 1.380 144 I CA -0.675 60.715 61.300 0.149 0.000 1.018 144 I CB 2.623 40.497 38.000 -0.209 0.000 1.311 144 I HN 0.687 nan 8.210 nan 0.000 0.439 145 R N 3.337 123.958 120.500 0.201 0.000 2.707 145 R HA 0.880 5.220 4.340 -0.000 0.000 0.272 145 R C -1.035 175.356 176.300 0.151 0.000 1.011 145 R CA -1.021 55.147 56.100 0.114 0.000 0.893 145 R CB 1.911 32.164 30.300 -0.079 0.000 1.233 145 R HN 0.659 nan 8.270 nan 0.000 0.464 146 R N 0.000 120.597 120.500 0.161 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.189 56.100 0.149 0.000 0.921 146 R CB 0.000 30.350 30.300 0.083 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535