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 3i8h_1_O DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.522 114.032 114.554 -0.000 0.000 2.903 6 T HA 0.156 4.506 4.350 -0.000 0.000 0.314 6 T C 1.546 176.245 174.700 -0.000 0.000 1.078 6 T CA -0.662 61.438 62.100 -0.000 0.000 1.114 6 T CB 0.486 69.354 68.868 -0.000 0.000 0.987 6 T HN 0.259 nan 8.240 nan 0.000 0.548 7 I N 1.758 122.327 120.570 -0.000 0.000 2.423 7 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 7 I C 2.378 178.495 176.117 -0.000 0.000 1.151 7 I CA 1.378 62.678 61.300 -0.000 0.000 1.421 7 I CB -1.769 36.230 38.000 -0.000 0.000 1.079 7 I HN 0.793 nan 8.210 nan 0.000 0.431 8 N N 0.832 119.532 118.700 -0.000 0.000 2.142 8 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 8 N C 1.854 177.364 175.510 -0.000 0.000 1.023 8 N CA 1.236 54.285 53.050 -0.000 0.000 0.852 8 N CB 0.056 38.543 38.487 -0.000 0.000 0.998 8 N HN 0.384 nan 8.380 nan 0.000 0.424 9 Q N -0.064 119.736 119.800 -0.000 0.000 2.050 9 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 9 Q C 2.069 178.068 176.000 -0.000 0.000 0.980 9 Q CA 1.064 56.867 55.803 -0.000 0.000 0.840 9 Q CB -0.195 28.543 28.738 -0.000 0.000 0.898 9 Q HN 0.434 nan 8.270 nan 0.000 0.424 10 L N 0.344 121.567 121.223 -0.000 0.000 2.187 10 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 10 L C 2.290 179.160 176.870 -0.000 0.000 1.100 10 L CA 0.652 55.492 54.840 -0.000 0.000 0.765 10 L CB -0.505 41.554 42.059 -0.000 0.000 0.904 10 L HN 0.124 nan 8.230 nan 0.000 0.437 11 V N -0.282 119.632 119.914 -0.000 0.000 2.229 11 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 11 V C 2.546 178.640 176.094 -0.000 0.000 1.042 11 V CA 1.582 63.882 62.300 -0.000 0.000 1.000 11 V CB -0.572 31.250 31.823 -0.000 0.000 0.637 11 V HN 0.394 nan 8.190 nan 0.000 0.446 12 R N 0.267 120.767 120.500 -0.000 0.000 2.148 12 R HA -0.246 4.094 4.340 -0.000 0.000 0.230 12 R C 2.418 178.718 176.300 -0.000 0.000 1.120 12 R CA 2.044 58.144 56.100 -0.000 0.000 0.902 12 R CB -0.538 29.762 30.300 -0.000 0.000 0.839 12 R HN 0.309 nan 8.270 nan 0.000 0.431 13 K N -0.479 119.921 120.400 -0.000 0.000 2.057 13 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 13 K C 0.910 177.510 176.600 -0.000 0.000 1.050 13 K CA 0.996 57.283 56.287 -0.000 0.000 0.935 13 K CB -0.525 31.975 32.500 -0.000 0.000 0.715 13 K HN 0.552 nan 8.250 nan 0.000 0.439 14 G N 0.397 109.196 108.800 -0.000 0.000 2.829 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.628 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.628 14 G C -1.102 173.798 174.900 -0.000 0.000 1.412 14 G CA -0.660 44.440 45.100 -0.000 0.000 0.864 14 G HN 0.074 nan 8.290 nan 0.000 0.544 15 R N 0.633 121.132 120.500 -0.000 0.000 2.294 15 R HA 0.326 4.666 4.340 -0.000 0.000 0.319 15 R C 0.564 176.864 176.300 -0.000 0.000 0.984 15 R CA -0.647 55.453 56.100 -0.000 0.000 0.861 15 R CB 1.277 31.577 30.300 -0.001 0.000 1.104 15 R HN 0.746 nan 8.270 nan 0.000 0.451 16 E N 2.461 122.661 120.200 -0.000 0.000 2.480 16 E HA -0.070 4.280 4.350 -0.000 0.000 0.258 16 E C -0.495 176.104 176.600 -0.000 0.000 0.984 16 E CA 0.520 56.920 56.400 -0.000 0.000 0.930 16 E CB 0.576 30.276 29.700 -0.000 0.000 0.936 16 E HN 0.118 nan 8.360 nan 0.000 0.466 17 K N 4.711 125.111 120.400 -0.000 0.000 2.250 17 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 17 K C 1.250 177.850 176.600 -0.000 0.000 1.098 17 K CA -0.385 55.902 56.287 -0.000 0.000 0.916 17 K CB 0.737 33.237 32.500 0.000 0.000 1.209 17 K HN 0.495 nan 8.250 nan 0.000 0.461 18 V N 1.388 121.302 119.914 -0.000 0.000 2.284 18 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 18 V C 0.394 176.488 176.094 0.000 0.000 1.022 18 V CA 0.887 63.187 62.300 -0.001 0.000 1.073 18 V CB -0.697 31.125 31.823 -0.001 0.000 0.713 18 V HN 1.002 nan 8.190 nan 0.000 0.496 19 R N 0.437 120.937 120.500 -0.000 0.000 1.507 19 R HA -0.081 4.259 4.340 -0.000 0.000 0.404 19 R C 0.222 176.523 176.300 0.001 0.000 1.291 19 R CA 0.960 57.060 56.100 0.001 0.000 1.082 19 R CB -0.939 29.362 30.300 0.002 0.000 3.235 19 R HN 1.056 nan 8.270 nan 0.000 0.491 20 K N 2.407 122.808 120.400 0.000 0.000 2.525 20 K HA 0.413 4.733 4.320 -0.000 0.000 0.262 20 K C 0.301 176.903 176.600 0.003 0.000 1.049 20 K CA -0.076 56.211 56.287 0.000 0.000 0.961 20 K CB 0.657 33.156 32.500 -0.002 0.000 1.258 20 K HN 0.292 nan 8.250 nan 0.000 0.501 21 K N -0.864 119.538 120.400 0.003 0.000 2.316 21 K HA 0.307 4.627 4.320 -0.000 0.000 0.234 21 K C -1.033 175.571 176.600 0.008 0.000 1.054 21 K CA -0.710 55.581 56.287 0.007 0.000 0.879 21 K CB 1.710 34.213 32.500 0.005 0.000 1.252 21 K HN 0.569 nan 8.250 nan 0.000 0.471 22 S N 0.496 116.205 115.700 0.015 0.000 2.622 22 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 22 S C -0.443 174.167 174.600 0.016 0.000 1.197 22 S CA -0.570 57.641 58.200 0.017 0.000 1.146 22 S CB 0.028 63.246 63.200 0.031 0.000 1.007 22 S HN 0.499 nan 8.310 nan 0.000 0.478 23 K N 2.321 122.717 120.400 -0.006 0.000 2.664 23 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 23 K C -0.266 176.300 176.600 -0.056 0.000 1.028 23 K CA 0.410 56.677 56.287 -0.035 0.000 1.005 23 K CB 0.027 32.498 32.500 -0.048 0.000 0.815 23 K HN 0.385 nan 8.250 nan 0.000 0.496 24 V N 2.092 122.017 119.914 0.019 0.000 2.791 24 V HA 0.088 4.208 4.120 -0.000 0.000 0.258 24 V C -2.521 173.699 176.094 0.210 0.000 0.875 24 V CA -1.097 61.276 62.300 0.122 0.000 0.922 24 V CB 1.420 33.309 31.823 0.109 0.000 1.034 24 V HN 0.053 nan 8.190 nan 0.000 0.492 25 P HA 0.216 nan 4.420 nan 0.000 0.226 25 P C 0.692 178.020 177.300 0.048 0.000 1.783 25 P CA 0.033 63.233 63.100 0.166 0.000 0.980 25 P CB 0.773 32.603 31.700 0.218 0.000 1.967 26 A N 2.596 125.432 122.820 0.026 0.000 2.291 26 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 26 A C 0.873 178.344 177.584 -0.190 0.000 1.262 26 A CA -0.121 51.825 52.037 -0.152 0.000 0.867 26 A CB -0.656 18.313 19.000 -0.051 0.000 0.888 26 A HN 0.409 nan 8.150 nan 0.000 0.487 27 L N -1.482 119.643 121.223 -0.163 0.000 0.640 27 L HA -0.311 4.029 4.340 -0.000 0.000 0.357 27 L C 1.140 177.961 176.870 -0.082 0.000 1.037 27 L CA 1.847 56.609 54.840 -0.131 0.000 1.221 27 L CB -0.548 41.365 42.059 -0.244 0.000 0.028 27 L HN 0.800 nan 8.230 nan 0.000 0.112 28 K N 0.583 120.954 120.400 -0.048 0.000 3.377 28 K HA -0.247 4.073 4.320 -0.000 0.000 0.314 28 K C 0.941 177.521 176.600 -0.033 0.000 1.246 28 K CA 2.041 58.308 56.287 -0.034 0.000 0.961 28 K CB -1.492 30.985 32.500 -0.038 0.000 1.233 28 K HN 2.028 nan 8.250 nan 0.000 0.428 29 G N -0.180 108.600 108.800 -0.033 0.000 2.416 29 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.301 29 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.301 29 G C 0.208 175.076 174.900 -0.053 0.000 0.985 29 G CA 1.096 46.176 45.100 -0.033 0.000 0.934 29 G HN 0.863 nan 8.290 nan 0.000 0.513 30 A N -0.437 122.345 122.820 -0.063 0.000 2.332 30 A HA 0.744 5.064 4.320 -0.000 0.000 0.258 30 A C -0.035 177.458 177.584 -0.151 0.000 1.087 30 A CA -0.525 51.466 52.037 -0.077 0.000 0.802 30 A CB 0.663 19.634 19.000 -0.047 0.000 1.042 30 A HN 0.161 nan 8.150 nan 0.000 0.489 31 P HA 0.074 nan 4.420 nan 0.000 0.217 31 P C -0.398 176.371 177.300 -0.884 0.000 1.151 31 P CA 1.130 63.879 63.100 -0.584 0.000 0.828 31 P CB 0.068 31.395 31.700 -0.623 0.000 0.788 32 F N -2.349 117.607 119.950 0.010 0.000 2.691 32 F HA 0.697 5.224 4.527 -0.000 0.000 0.334 32 F C 0.202 175.996 175.800 -0.010 0.000 1.107 32 F CA -1.043 56.965 58.000 0.013 0.000 0.991 32 F CB 1.059 40.075 39.000 0.028 0.000 1.400 32 F HN -0.528 nan 8.300 nan 0.000 0.503 33 R N 0.559 121.189 120.500 0.217 0.000 2.536 33 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 33 R C -1.458 174.878 176.300 0.059 0.000 1.113 33 R CA -0.649 55.489 56.100 0.063 0.000 0.948 33 R CB 1.845 32.107 30.300 -0.064 0.000 1.237 33 R HN 0.735 nan 8.270 nan 0.000 0.441 34 R N 1.573 122.085 120.500 0.019 0.000 2.500 34 R HA 0.797 5.137 4.340 -0.000 0.000 0.277 34 R C -0.732 175.515 176.300 -0.087 0.000 1.026 34 R CA 0.009 56.084 56.100 -0.041 0.000 1.058 34 R CB 1.382 31.615 30.300 -0.111 0.000 1.078 34 R HN 0.814 nan 8.270 nan 0.000 0.509 35 G N 0.721 109.452 108.800 -0.115 0.000 2.489 35 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 35 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 35 G C -1.876 172.969 174.900 -0.091 0.000 1.487 35 G CA -0.669 44.375 45.100 -0.094 0.000 0.795 35 G HN 0.471 nan 8.290 nan 0.000 0.513 36 V N -0.101 119.771 119.914 -0.070 0.000 2.547 36 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 36 V C 0.529 176.588 176.094 -0.059 0.000 1.040 36 V CA -0.703 61.560 62.300 -0.060 0.000 0.913 36 V CB 1.422 33.217 31.823 -0.046 0.000 0.992 36 V HN 0.998 nan 8.190 nan 0.000 0.449 37 C N 2.566 121.831 119.300 -0.057 0.000 2.605 37 C HA 0.396 4.856 4.460 -0.000 0.000 0.404 37 C C 1.734 176.654 174.990 -0.117 0.000 1.284 37 C CA 0.279 59.262 59.018 -0.059 0.000 2.199 37 C CB 0.608 28.330 27.740 -0.031 0.000 2.647 37 C HN 1.051 nan 8.230 nan 0.000 0.604 38 T N -0.076 114.420 114.554 -0.096 0.000 2.969 38 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 38 T C -0.235 174.413 174.700 -0.086 0.000 0.962 38 T CA 0.369 62.392 62.100 -0.128 0.000 0.903 38 T CB 0.162 68.978 68.868 -0.086 0.000 1.177 38 T HN 0.539 nan 8.240 nan 0.000 0.511 39 V N 1.796 121.682 119.914 -0.048 0.000 2.752 39 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 39 V C -1.069 175.025 176.094 0.000 0.000 1.133 39 V CA -0.914 61.374 62.300 -0.020 0.000 0.919 39 V CB 2.145 33.962 31.823 -0.010 0.000 1.026 39 V HN 0.023 nan 8.190 nan 0.000 0.429 40 V N 5.558 125.483 119.914 0.018 0.000 2.320 40 V HA 0.494 4.614 4.120 -0.000 0.000 0.268 40 V C 0.403 176.527 176.094 0.050 0.000 1.021 40 V CA -0.509 61.821 62.300 0.050 0.000 0.813 40 V CB 0.816 32.703 31.823 0.108 0.000 1.054 40 V HN 0.811 nan 8.190 nan 0.000 0.444 41 R N 1.612 122.129 120.500 0.029 0.000 2.751 41 R HA 0.783 5.123 4.340 -0.000 0.000 0.217 41 R C 0.382 176.695 176.300 0.021 0.000 1.436 41 R CA -0.079 56.037 56.100 0.028 0.000 1.006 41 R CB 1.348 31.660 30.300 0.021 0.000 2.065 41 R HN 0.651 nan 8.270 nan 0.000 0.525 42 T N -2.594 111.974 114.554 0.023 0.000 2.696 42 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 42 T C 0.080 174.798 174.700 0.030 0.000 1.095 42 T CA -0.414 61.700 62.100 0.024 0.000 1.026 42 T CB 1.055 69.941 68.868 0.029 0.000 1.390 42 T HN 0.448 nan 8.240 nan 0.000 0.513 43 V N -2.534 117.402 119.914 0.038 0.000 5.335 43 V HA 0.978 5.098 4.120 -0.000 0.000 0.307 43 V C -0.961 175.150 176.094 0.028 0.000 1.594 43 V CA -0.232 62.087 62.300 0.032 0.000 0.784 43 V CB 0.881 32.724 31.823 0.034 0.000 1.311 43 V HN 1.708 nan 8.190 nan 0.000 0.439 44 T N -1.680 112.888 114.554 0.022 0.000 3.393 44 T HA 0.705 5.055 4.350 -0.000 0.000 0.359 44 T C -3.324 171.380 174.700 0.007 0.000 1.380 44 T CA -0.718 61.392 62.100 0.016 0.000 1.132 44 T CB 1.276 70.152 68.868 0.012 0.000 1.284 44 T HN 0.790 nan 8.240 nan 0.000 0.477 45 P HA 0.467 nan 4.420 nan 0.000 0.279 45 P C 0.159 177.451 177.300 -0.012 0.000 1.276 45 P CA -0.915 62.176 63.100 -0.014 0.000 0.801 45 P CB 0.744 32.429 31.700 -0.026 0.000 1.127 46 K N 0.425 120.814 120.400 -0.018 0.000 2.191 46 K HA -0.063 4.257 4.320 -0.000 0.000 0.244 46 K C 1.150 177.743 176.600 -0.012 0.000 1.083 46 K CA 0.328 56.606 56.287 -0.015 0.000 0.800 46 K CB 0.084 32.572 32.500 -0.019 0.000 1.088 46 K HN 0.178 nan 8.250 nan 0.000 0.525 47 K N 0.326 120.719 120.400 -0.010 0.000 1.992 47 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 47 K C -1.523 175.072 176.600 -0.008 0.000 1.021 47 K CA 1.412 57.695 56.287 -0.008 0.000 1.018 47 K CB -0.714 31.782 32.500 -0.006 0.000 1.129 47 K HN 0.527 nan 8.250 nan 0.000 0.471 48 P HA -0.290 nan 4.420 nan 0.000 0.205 48 P C -1.136 176.160 177.300 -0.006 0.000 1.155 48 P CA 1.710 64.806 63.100 -0.007 0.000 0.764 48 P CB -0.611 31.083 31.700 -0.009 0.000 0.654 49 N N -3.309 115.387 118.700 -0.006 0.000 2.732 49 N HA 0.490 5.230 4.740 -0.000 0.000 0.259 49 N C -1.454 174.055 175.510 -0.001 0.000 1.402 49 N CA -0.703 52.344 53.050 -0.004 0.000 0.829 49 N CB 1.921 40.403 38.487 -0.009 0.000 1.495 49 N HN -0.264 nan 8.380 nan 0.000 0.511 50 S N -0.226 115.475 115.700 0.003 0.000 2.536 50 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 50 S C -1.451 173.156 174.600 0.012 0.000 1.134 50 S CA -0.008 58.196 58.200 0.006 0.000 0.897 50 S CB 1.358 64.562 63.200 0.007 0.000 1.094 50 S HN 0.832 nan 8.310 nan 0.000 0.473 51 A N 2.968 125.798 122.820 0.016 0.000 4.989 51 A HA 0.758 5.078 4.320 -0.000 0.000 0.238 51 A C -1.960 175.643 177.584 0.031 0.000 0.962 51 A CA -0.504 51.549 52.037 0.026 0.000 0.608 51 A CB 0.034 19.053 19.000 0.031 0.000 1.893 51 A HN 1.072 nan 8.150 nan 0.000 0.923 52 L N 0.104 121.354 121.223 0.044 0.000 2.416 52 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 52 L C -0.731 176.180 176.870 0.068 0.000 1.435 52 L CA -0.612 54.256 54.840 0.047 0.000 0.668 52 L CB 0.940 43.022 42.059 0.039 0.000 0.928 52 L HN 0.562 nan 8.230 nan 0.000 0.519 53 R N 1.152 121.712 120.500 0.101 0.000 2.538 53 R HA 0.111 4.451 4.340 -0.000 0.000 0.282 53 R C -0.048 176.331 176.300 0.132 0.000 1.009 53 R CA 0.093 56.318 56.100 0.208 0.000 1.063 53 R CB 0.013 30.471 30.300 0.264 0.000 0.945 53 R HN -0.040 nan 8.270 nan 0.000 0.414 54 K N 1.877 122.282 120.400 0.010 0.000 2.339 54 K HA 0.288 4.608 4.320 -0.000 0.000 0.286 54 K C -0.328 176.143 176.600 -0.214 0.000 1.050 54 K CA -0.123 56.059 56.287 -0.174 0.000 0.956 54 K CB 0.836 33.090 32.500 -0.410 0.000 0.990 54 K HN 0.266 nan 8.250 nan 0.000 0.475 55 V N 0.400 120.249 119.914 -0.108 0.000 3.155 55 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 55 V C -0.884 175.174 176.094 -0.060 0.000 1.162 55 V CA -1.308 60.955 62.300 -0.061 0.000 1.048 55 V CB 2.143 33.985 31.823 0.031 0.000 1.092 55 V HN 0.709 nan 8.190 nan 0.000 0.447 56 A N 1.024 123.829 122.820 -0.026 0.000 2.456 56 A HA 0.663 4.983 4.320 -0.000 0.000 0.288 56 A C -0.892 176.698 177.584 0.009 0.000 1.042 56 A CA -0.671 51.361 52.037 -0.008 0.000 0.738 56 A CB 1.466 20.458 19.000 -0.013 0.000 1.266 56 A HN 0.512 nan 8.150 nan 0.000 0.407 57 K N 1.455 121.859 120.400 0.006 0.000 2.322 57 K HA 0.470 4.790 4.320 -0.000 0.000 0.283 57 K C -0.759 175.838 176.600 -0.005 0.000 1.042 57 K CA 0.062 56.354 56.287 0.008 0.000 0.958 57 K CB 1.153 33.653 32.500 0.000 0.000 0.984 57 K HN 0.501 nan 8.250 nan 0.000 0.473 58 V N 4.405 124.318 119.914 -0.002 0.000 2.443 58 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 58 V C 0.018 176.099 176.094 -0.022 0.000 1.021 58 V CA -1.013 61.274 62.300 -0.021 0.000 0.848 58 V CB 1.551 33.357 31.823 -0.028 0.000 0.998 58 V HN 0.622 nan 8.190 nan 0.000 0.424 59 R N 5.672 126.156 120.500 -0.026 0.000 2.254 59 R HA 0.737 5.077 4.340 -0.000 0.000 0.318 59 R C -0.530 175.754 176.300 -0.026 0.000 1.031 59 R CA -0.342 55.751 56.100 -0.012 0.000 0.905 59 R CB 0.685 30.977 30.300 -0.013 0.000 1.050 59 R HN 0.822 nan 8.270 nan 0.000 0.456 60 L N 1.246 122.456 121.223 -0.022 0.000 2.211 60 L HA 0.575 4.915 4.340 -0.000 0.000 0.259 60 L C 1.416 178.266 176.870 -0.033 0.000 1.031 60 L CA -0.863 53.946 54.840 -0.050 0.000 0.877 60 L CB 0.605 42.604 42.059 -0.100 0.000 1.457 60 L HN 0.784 nan 8.230 nan 0.000 0.466 61 T N -1.556 112.965 114.554 -0.054 0.000 2.531 61 T HA -0.254 4.096 4.350 -0.000 0.000 0.261 61 T C 1.450 176.144 174.700 -0.009 0.000 1.141 61 T CA 2.270 64.347 62.100 -0.038 0.000 1.176 61 T CB -1.489 67.347 68.868 -0.053 0.000 0.863 61 T HN 0.717 nan 8.240 nan 0.000 0.424 62 S N 1.500 117.179 115.700 -0.035 0.000 2.751 62 S HA 0.267 4.737 4.470 -0.000 0.000 0.248 62 S C 1.922 176.680 174.600 0.263 0.000 0.979 62 S CA 0.687 58.914 58.200 0.046 0.000 0.987 62 S CB -1.509 61.559 63.200 -0.220 0.000 0.777 62 S HN 1.325 nan 8.310 nan 0.000 0.544 63 G N -0.068 108.822 108.800 0.150 0.000 2.284 63 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.268 63 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.268 63 G C 0.455 175.458 174.900 0.172 0.000 0.980 63 G CA 0.929 46.109 45.100 0.133 0.000 0.631 63 G HN 0.525 nan 8.290 nan 0.000 0.548 64 Y N 0.052 120.336 120.300 -0.026 0.000 3.026 64 Y HA 0.403 4.953 4.550 -0.000 0.000 0.525 64 Y C 1.446 177.330 175.900 -0.026 0.000 1.322 64 Y CA 0.715 58.800 58.100 -0.024 0.000 2.224 64 Y CB -0.070 38.368 38.460 -0.037 0.000 1.761 64 Y HN 0.479 nan 8.280 nan 0.000 0.682 65 E N -0.504 119.810 120.200 0.191 0.000 3.553 65 E HA 0.348 4.698 4.350 -0.000 0.000 0.310 65 E C -2.096 174.555 176.600 0.085 0.000 1.158 65 E CA -0.223 56.227 56.400 0.083 0.000 0.601 65 E CB -0.625 29.102 29.700 0.044 0.000 1.093 65 E HN 0.385 nan 8.360 nan 0.000 0.539 66 V N 0.099 120.053 119.914 0.068 0.000 3.155 66 V HA 0.863 4.983 4.120 -0.000 0.000 0.313 66 V C 0.247 176.397 176.094 0.093 0.000 1.162 66 V CA -0.139 62.225 62.300 0.106 0.000 1.048 66 V CB 1.651 33.577 31.823 0.172 0.000 1.092 66 V HN 0.550 nan 8.190 nan 0.000 0.447 67 T N -0.631 114.007 114.554 0.140 0.000 2.928 67 T HA 0.882 5.232 4.350 -0.000 0.000 0.284 67 T C -0.136 174.666 174.700 0.170 0.000 1.008 67 T CA -0.011 62.157 62.100 0.114 0.000 1.057 67 T CB 1.397 70.317 68.868 0.087 0.000 1.018 67 T HN 1.978 nan 8.240 nan 0.000 0.493 68 A N 1.589 124.473 122.820 0.107 0.000 2.455 68 A HA 0.593 4.913 4.320 -0.000 0.000 0.300 68 A C -1.276 176.323 177.584 0.026 0.000 1.040 68 A CA -0.945 51.157 52.037 0.107 0.000 0.697 68 A CB 1.053 20.122 19.000 0.114 0.000 1.265 68 A HN 0.852 nan 8.150 nan 0.000 0.407 69 Y N 1.705 121.877 120.300 -0.214 0.000 2.397 69 Y HA 0.542 5.092 4.550 -0.000 0.000 0.335 69 Y C -0.085 175.703 175.900 -0.186 0.000 1.213 69 Y CA -0.211 57.723 58.100 -0.276 0.000 1.391 69 Y CB 0.566 38.711 38.460 -0.526 0.000 1.293 69 Y HN 0.504 nan 8.280 nan 0.000 0.557 70 I N 8.527 128.505 120.570 -0.985 0.000 2.371 70 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 70 I C -2.294 173.332 176.117 -0.818 0.000 1.031 70 I CA -2.088 58.816 61.300 -0.659 0.000 1.180 70 I CB 1.052 38.718 38.000 -0.556 0.000 1.336 70 I HN 0.512 nan 8.210 nan 0.000 0.467 71 P HA 0.265 nan 4.420 nan 0.000 0.270 71 P C 0.220 177.594 177.300 0.124 0.000 1.223 71 P CA 0.357 63.496 63.100 0.065 0.000 0.785 71 P CB 0.651 32.436 31.700 0.142 0.000 0.923 72 G N 0.746 109.744 108.800 0.330 0.000 2.781 72 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.683 72 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.683 72 G C -1.064 173.912 174.900 0.127 0.000 1.390 72 G CA -0.800 44.475 45.100 0.292 0.000 0.850 72 G HN 0.526 nan 8.290 nan 0.000 0.557 73 E N 0.710 120.963 120.200 0.087 0.000 2.052 73 E HA 0.495 4.845 4.350 -0.000 0.000 0.283 73 E C 0.704 177.347 176.600 0.071 0.000 1.071 73 E CA 0.498 56.935 56.400 0.062 0.000 0.851 73 E CB 0.813 30.535 29.700 0.036 0.000 1.066 73 E HN 2.081 nan 8.360 nan 0.000 0.396 74 G N 3.423 112.278 108.800 0.092 0.000 2.999 74 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 74 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 74 G C -0.614 174.400 174.900 0.191 0.000 1.057 74 G CA -0.394 44.791 45.100 0.142 0.000 0.784 74 G HN 0.702 nan 8.290 nan 0.000 0.575 75 H N 0.274 119.340 119.070 -0.007 0.000 2.931 75 H HA 0.751 5.307 4.556 -0.000 0.000 0.331 75 H C 0.321 175.646 175.328 -0.005 0.000 1.273 75 H CA -0.844 55.199 56.048 -0.009 0.000 1.171 75 H CB 1.364 31.107 29.762 -0.031 0.000 1.898 75 H HN 0.762 nan 8.280 nan 0.000 0.562 76 N N 0.860 119.448 118.700 -0.188 0.000 2.497 76 N HA 0.164 4.904 4.740 -0.000 0.000 0.284 76 N C -0.905 174.486 175.510 -0.199 0.000 1.459 76 N CA -0.274 52.639 53.050 -0.228 0.000 0.899 76 N CB 0.220 38.661 38.487 -0.077 0.000 1.316 76 N HN 0.404 nan 8.380 nan 0.000 0.500 77 L N 0.458 121.511 121.223 -0.282 0.000 2.307 77 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 77 L C 0.169 177.013 176.870 -0.043 0.000 1.051 77 L CA -0.442 54.378 54.840 -0.034 0.000 0.804 77 L CB 1.389 43.558 42.059 0.184 0.000 1.197 77 L HN 0.057 nan 8.230 nan 0.000 0.431 78 Q N 0.555 120.353 119.800 -0.003 0.000 2.484 78 Q HA 0.148 4.488 4.340 -0.000 0.000 0.285 78 Q C 0.310 176.317 176.000 0.011 0.000 1.097 78 Q CA -0.751 55.057 55.803 0.008 0.000 0.802 78 Q CB 2.532 31.280 28.738 0.015 0.000 1.444 78 Q HN 0.596 nan 8.270 nan 0.000 0.429 79 E N 0.075 120.275 120.200 0.000 0.000 2.312 79 E HA -0.296 4.054 4.350 -0.000 0.000 0.209 79 E C 0.206 176.628 176.600 -0.297 0.000 1.047 79 E CA 1.806 58.144 56.400 -0.103 0.000 0.840 79 E CB 0.085 29.753 29.700 -0.053 0.000 0.738 79 E HN 0.493 nan 8.360 nan 0.000 0.478 80 H N -1.319 117.749 119.070 -0.005 0.000 2.662 80 H HA 0.297 4.853 4.556 -0.000 0.000 0.268 80 H C -0.551 174.768 175.328 -0.014 0.000 1.152 80 H CA -0.114 55.928 56.048 -0.011 0.000 1.072 80 H CB 0.965 30.719 29.762 -0.013 0.000 1.660 80 H HN -0.096 nan 8.280 nan 0.000 0.584 81 S N 0.946 116.677 115.700 0.051 0.000 2.562 81 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 81 S C 0.281 174.887 174.600 0.010 0.000 1.333 81 S CA -0.482 57.740 58.200 0.038 0.000 1.052 81 S CB 1.232 64.454 63.200 0.037 0.000 0.884 81 S HN 0.055 nan 8.310 nan 0.000 0.506 82 V N 3.658 123.571 119.914 -0.001 0.000 2.439 82 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 82 V C 0.132 176.223 176.094 -0.006 0.000 1.039 82 V CA -0.471 61.782 62.300 -0.079 0.000 0.913 82 V CB 1.059 32.765 31.823 -0.194 0.000 0.983 82 V HN 0.681 nan 8.190 nan 0.000 0.460 83 V N 6.085 125.994 119.914 -0.009 0.000 3.049 83 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 83 V C -1.491 174.695 176.094 0.154 0.000 1.148 83 V CA -0.888 61.490 62.300 0.131 0.000 0.990 83 V CB 2.253 34.123 31.823 0.078 0.000 1.039 83 V HN 0.735 nan 8.190 nan 0.000 0.430 84 L N 4.689 126.065 121.223 0.255 0.000 2.289 84 L HA 0.638 4.978 4.340 -0.000 0.000 0.285 84 L C -0.292 176.656 176.870 0.131 0.000 1.049 84 L CA 0.040 55.004 54.840 0.207 0.000 0.804 84 L CB 1.200 43.344 42.059 0.142 0.000 1.195 84 L HN 0.770 nan 8.230 nan 0.000 0.428 85 I N 4.573 125.224 120.570 0.136 0.000 2.581 85 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 85 I C 1.149 177.440 176.117 0.290 0.000 1.047 85 I CA 0.546 61.931 61.300 0.142 0.000 1.374 85 I CB 1.091 39.087 38.000 -0.007 0.000 1.423 85 I HN 0.712 nan 8.210 nan 0.000 0.549 86 R N 3.457 124.149 120.500 0.320 0.000 2.276 86 R HA 0.348 4.688 4.340 -0.000 0.000 0.195 86 R C 0.005 176.474 176.300 0.281 0.000 0.908 86 R CA 0.546 56.876 56.100 0.383 0.000 1.083 86 R CB 0.479 30.975 30.300 0.326 0.000 1.182 86 R HN 0.872 nan 8.270 nan 0.000 0.608 87 G N -0.401 108.610 108.800 0.351 0.000 3.209 87 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 87 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 87 G C -0.267 174.731 174.900 0.164 0.000 1.065 87 G CA -0.496 44.763 45.100 0.265 0.000 0.812 87 G HN 0.639 nan 8.290 nan 0.000 0.573 88 G N 1.135 109.992 108.800 0.094 0.000 2.952 88 G HA2 0.585 4.545 3.960 -0.000 0.000 0.431 88 G HA3 0.585 4.545 3.960 -0.000 0.000 0.431 88 G C -0.158 174.863 174.900 0.201 0.000 1.325 88 G CA 0.408 45.575 45.100 0.111 0.000 1.146 88 G HN 2.085 nan 8.290 nan 0.000 0.581 89 R N -0.041 120.483 120.500 0.040 0.000 2.652 89 R HA 0.777 5.117 4.340 -0.000 0.000 0.272 89 R C -0.181 176.146 176.300 0.046 0.000 1.162 89 R CA -0.744 55.350 56.100 -0.010 0.000 1.199 89 R CB 0.644 30.900 30.300 -0.074 0.000 1.166 89 R HN 0.603 nan 8.270 nan 0.000 0.597 90 V N 1.391 121.270 119.914 -0.058 0.000 2.320 90 V HA 0.138 4.258 4.120 -0.000 0.000 0.268 90 V C 0.765 176.795 176.094 -0.107 0.000 1.021 90 V CA -0.745 61.481 62.300 -0.122 0.000 0.813 90 V CB 0.657 32.293 31.823 -0.311 0.000 1.054 90 V HN 0.844 nan 8.190 nan 0.000 0.444 91 K N 2.641 122.999 120.400 -0.070 0.000 2.192 91 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 91 K C 1.389 177.952 176.600 -0.063 0.000 1.046 91 K CA 2.609 58.861 56.287 -0.057 0.000 0.937 91 K CB -0.104 32.369 32.500 -0.045 0.000 0.734 91 K HN 0.621 nan 8.250 nan 0.000 0.473 92 D N -0.860 119.490 120.400 -0.084 0.000 2.219 92 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 92 D C -0.009 176.250 176.300 -0.069 0.000 0.970 92 D CA 0.777 54.732 54.000 -0.076 0.000 0.851 92 D CB 0.165 40.910 40.800 -0.092 0.000 0.943 92 D HN 0.218 nan 8.370 nan 0.000 0.488 93 L N 1.630 122.801 121.223 -0.086 0.000 2.360 93 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 93 L C -2.348 174.497 176.870 -0.042 0.000 1.066 93 L CA -1.848 52.958 54.840 -0.058 0.000 0.929 93 L CB 1.240 43.262 42.059 -0.062 0.000 1.306 93 L HN -0.318 nan 8.230 nan 0.000 0.434 94 P HA 0.037 nan 4.420 nan 0.000 0.260 94 P C 0.965 178.257 177.300 -0.014 0.000 1.185 94 P CA 0.873 63.959 63.100 -0.024 0.000 0.763 94 P CB 0.904 32.594 31.700 -0.016 0.000 0.776 95 G N 1.758 110.548 108.800 -0.016 0.000 2.313 95 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 95 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 95 G C -0.001 174.904 174.900 0.008 0.000 1.023 95 G CA -0.255 44.846 45.100 0.003 0.000 0.626 95 G HN 0.508 nan 8.290 nan 0.000 0.503 96 V N 2.102 122.011 119.914 -0.008 0.000 2.405 96 V HA 0.494 4.614 4.120 -0.000 0.000 0.264 96 V C 1.394 177.446 176.094 -0.070 0.000 1.048 96 V CA 0.937 63.236 62.300 -0.002 0.000 0.966 96 V CB 1.142 32.959 31.823 -0.010 0.000 1.015 96 V HN 0.451 nan 8.190 nan 0.000 0.477 97 R N 3.015 123.438 120.500 -0.129 0.000 2.373 97 R HA 0.244 4.584 4.340 -0.000 0.000 0.221 97 R C -0.464 175.461 176.300 -0.625 0.000 0.893 97 R CA 0.126 55.971 56.100 -0.425 0.000 1.049 97 R CB 0.562 30.482 30.300 -0.635 0.000 1.119 97 R HN 0.667 nan 8.270 nan 0.000 0.535 98 Y N -1.773 118.560 120.300 0.056 0.000 2.662 98 Y HA 0.443 4.993 4.550 -0.000 0.000 0.335 98 Y C -0.557 175.400 175.900 0.095 0.000 1.066 98 Y CA -1.149 57.014 58.100 0.105 0.000 1.116 98 Y CB 1.065 39.573 38.460 0.080 0.000 1.308 98 Y HN -0.112 nan 8.280 nan 0.000 0.502 99 H N -0.093 119.126 119.070 0.248 0.000 2.622 99 H HA 0.550 5.106 4.556 -0.000 0.000 0.363 99 H C -1.061 174.350 175.328 0.137 0.000 1.151 99 H CA -0.706 55.449 56.048 0.179 0.000 1.184 99 H CB 1.601 31.444 29.762 0.135 0.000 1.643 99 H HN 0.481 nan 8.280 nan 0.000 0.531 100 I N 2.930 123.602 120.570 0.170 0.000 2.312 100 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 100 I C -0.240 175.926 176.117 0.082 0.000 1.031 100 I CA -0.592 60.768 61.300 0.100 0.000 1.293 100 I CB 0.801 38.819 38.000 0.030 0.000 1.403 100 I HN 0.240 nan 8.210 nan 0.000 0.484 101 V N 8.214 128.166 119.914 0.062 0.000 2.493 101 V HA 0.040 4.160 4.120 -0.000 0.000 0.292 101 V C 0.892 176.965 176.094 -0.036 0.000 1.016 101 V CA -0.067 62.222 62.300 -0.018 0.000 1.097 101 V CB -0.323 31.426 31.823 -0.124 0.000 0.947 101 V HN 0.660 nan 8.190 nan 0.000 0.479 102 R N 3.639 124.112 120.500 -0.045 0.000 2.531 102 R HA 0.479 4.819 4.340 -0.000 0.000 0.273 102 R C 1.322 177.590 176.300 -0.053 0.000 1.070 102 R CA 0.251 56.336 56.100 -0.026 0.000 1.112 102 R CB 0.533 30.832 30.300 -0.002 0.000 1.049 102 R HN 1.028 nan 8.270 nan 0.000 0.508 103 G N 0.215 108.993 108.800 -0.037 0.000 2.162 103 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 103 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 103 G C -0.145 174.679 174.900 -0.127 0.000 0.976 103 G CA 0.135 45.199 45.100 -0.061 0.000 0.655 103 G HN 0.389 nan 8.290 nan 0.000 0.533 104 V N 0.700 120.523 119.914 -0.153 0.000 2.409 104 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 104 V C 0.857 176.832 176.094 -0.197 0.000 1.020 104 V CA -0.331 61.770 62.300 -0.332 0.000 0.848 104 V CB 0.349 31.919 31.823 -0.421 0.000 0.990 104 V HN 0.593 nan 8.190 nan 0.000 0.430 105 Y N 1.936 122.213 120.300 -0.038 0.000 2.896 105 Y HA -0.362 4.188 4.550 -0.000 0.000 0.466 105 Y C 1.516 177.407 175.900 -0.015 0.000 1.196 105 Y CA 0.998 59.083 58.100 -0.025 0.000 2.514 105 Y CB -1.000 37.446 38.460 -0.023 0.000 1.231 105 Y HN 0.589 nan 8.280 nan 0.000 0.632 106 D N 1.332 121.859 120.400 0.211 0.000 2.403 106 D HA 0.152 4.792 4.640 -0.000 0.000 0.227 106 D C 0.376 176.722 176.300 0.077 0.000 0.995 106 D CA 1.221 55.282 54.000 0.103 0.000 0.928 106 D CB -0.472 40.373 40.800 0.075 0.000 0.887 106 D HN 0.532 nan 8.370 nan 0.000 0.529 107 A N 0.725 123.597 122.820 0.086 0.000 2.269 107 A HA 0.586 4.906 4.320 -0.000 0.000 0.302 107 A C 0.189 177.792 177.584 0.031 0.000 1.266 107 A CA -0.465 51.608 52.037 0.060 0.000 0.894 107 A CB 0.610 19.644 19.000 0.057 0.000 1.147 107 A HN 0.100 nan 8.150 nan 0.000 0.537 108 A N 2.663 125.503 122.820 0.034 0.000 2.306 108 A HA 0.696 5.016 4.320 -0.000 0.000 0.314 108 A C 0.825 178.429 177.584 0.035 0.000 1.164 108 A CA 0.067 52.118 52.037 0.023 0.000 0.822 108 A CB 0.417 19.428 19.000 0.018 0.000 1.130 108 A HN 1.585 nan 8.150 nan 0.000 0.496 109 G N 0.239 109.055 108.800 0.028 0.000 2.559 109 G HA2 0.403 4.363 3.960 -0.000 0.000 0.235 109 G HA3 0.403 4.363 3.960 -0.000 0.000 0.235 109 G C 0.079 175.017 174.900 0.064 0.000 1.266 109 G CA -0.340 44.789 45.100 0.048 0.000 0.847 109 G HN 0.890 nan 8.290 nan 0.000 0.583 110 V N 2.336 122.309 119.914 0.099 0.000 2.475 110 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 110 V C 1.074 177.196 176.094 0.046 0.000 1.003 110 V CA 0.319 62.670 62.300 0.085 0.000 1.120 110 V CB 0.285 32.172 31.823 0.107 0.000 0.937 110 V HN 0.737 nan 8.190 nan 0.000 0.476 111 K N 3.550 123.969 120.400 0.032 0.000 2.237 111 K HA 0.176 4.496 4.320 -0.000 0.000 0.270 111 K C 0.379 176.984 176.600 0.007 0.000 1.015 111 K CA -0.209 56.089 56.287 0.018 0.000 0.949 111 K CB 0.283 32.792 32.500 0.013 0.000 0.976 111 K HN 0.815 nan 8.250 nan 0.000 0.472 112 D N 0.296 120.697 120.400 0.002 0.000 2.945 112 D HA -0.173 4.467 4.640 -0.000 0.000 0.225 112 D C -0.932 175.358 176.300 -0.018 0.000 1.158 112 D CA 0.805 54.801 54.000 -0.006 0.000 0.805 112 D CB -0.639 40.157 40.800 -0.006 0.000 1.098 112 D HN 0.331 nan 8.370 nan 0.000 0.426 113 R N 0.980 121.469 120.500 -0.018 0.000 2.198 113 R HA 0.378 4.718 4.340 -0.000 0.000 0.339 113 R C 0.600 176.880 176.300 -0.032 0.000 1.020 113 R CA -0.223 55.850 56.100 -0.044 0.000 0.864 113 R CB 0.603 30.878 30.300 -0.041 0.000 1.105 113 R HN 0.029 nan 8.270 nan 0.000 0.463 114 K N 2.505 122.880 120.400 -0.041 0.000 2.367 114 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 114 K C 0.638 177.222 176.600 -0.026 0.000 1.060 114 K CA -0.116 56.155 56.287 -0.025 0.000 1.022 114 K CB 0.448 32.936 32.500 -0.020 0.000 0.894 114 K HN 0.346 nan 8.250 nan 0.000 0.540 115 K N 1.159 121.530 120.400 -0.048 0.000 2.780 115 K HA 0.105 4.425 4.320 -0.000 0.000 0.169 115 K C 1.368 177.960 176.600 -0.014 0.000 1.121 115 K CA 0.533 56.797 56.287 -0.039 0.000 1.272 115 K CB -0.634 31.828 32.500 -0.063 0.000 1.772 115 K HN -0.197 nan 8.250 nan 0.000 0.475 116 S N 2.753 118.445 115.700 -0.014 0.000 3.077 116 S HA 0.001 4.471 4.470 -0.000 0.000 0.244 116 S C 1.250 175.945 174.600 0.159 0.000 1.013 116 S CA 0.176 58.423 58.200 0.078 0.000 1.121 116 S CB -0.575 62.709 63.200 0.140 0.000 0.847 116 S HN 0.231 nan 8.310 nan 0.000 0.514 117 R N 1.135 121.690 120.500 0.092 0.000 2.228 117 R HA -0.213 4.127 4.340 -0.000 0.000 0.264 117 R C 2.387 178.764 176.300 0.128 0.000 1.179 117 R CA 1.525 57.692 56.100 0.112 0.000 0.998 117 R CB -0.926 29.406 30.300 0.053 0.000 0.885 117 R HN 0.433 nan 8.270 nan 0.000 0.466 118 S N 0.422 116.182 115.700 0.099 0.000 2.374 118 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 118 S C 0.735 175.365 174.600 0.051 0.000 1.037 118 S CA 1.298 59.534 58.200 0.059 0.000 1.024 118 S CB 0.119 63.346 63.200 0.045 0.000 0.861 118 S HN 0.279 nan 8.310 nan 0.000 0.456 119 K N -1.036 119.421 120.400 0.095 0.000 2.179 119 K HA 0.316 4.636 4.320 -0.000 0.000 0.238 119 K C -0.072 176.553 176.600 0.042 0.000 1.033 119 K CA -0.374 55.875 56.287 -0.063 0.000 0.926 119 K CB 0.032 32.420 32.500 -0.187 0.000 1.151 119 K HN 0.241 nan 8.250 nan 0.000 0.492 120 Y N -0.933 119.377 120.300 0.016 0.000 4.538 120 Y HA -0.226 4.324 4.550 -0.000 0.000 0.225 120 Y C 0.851 176.752 175.900 0.003 0.000 1.074 120 Y CA 0.633 58.743 58.100 0.017 0.000 1.942 120 Y CB -2.599 35.873 38.460 0.021 0.000 1.618 120 Y HN 0.960 nan 8.280 nan 0.000 0.642 121 G N 1.466 110.299 108.800 0.055 0.000 2.066 121 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.238 121 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.238 121 G C -0.011 174.916 174.900 0.045 0.000 0.641 121 G CA 1.177 46.291 45.100 0.025 0.000 1.049 121 G HN 0.514 nan 8.290 nan 0.000 0.369 122 T N 3.720 118.307 114.554 0.055 0.000 2.949 122 T HA 0.351 4.701 4.350 -0.000 0.000 0.300 122 T C 0.477 175.191 174.700 0.025 0.000 0.988 122 T CA -0.990 61.135 62.100 0.042 0.000 0.993 122 T CB 1.449 70.350 68.868 0.055 0.000 0.984 122 T HN 0.445 nan 8.240 nan 0.000 0.442 123 K N 1.746 122.153 120.400 0.011 0.000 2.339 123 K HA 0.067 4.387 4.320 -0.000 0.000 0.260 123 K C 0.458 177.063 176.600 0.007 0.000 0.989 123 K CA -0.272 56.018 56.287 0.005 0.000 0.888 123 K CB 0.463 32.963 32.500 -0.000 0.000 0.983 123 K HN 0.426 nan 8.250 nan 0.000 0.515 124 K N 2.800 123.202 120.400 0.004 0.000 2.349 124 K HA 0.109 4.429 4.320 -0.000 0.000 0.288 124 K C -2.115 174.487 176.600 0.002 0.000 1.058 124 K CA -1.214 55.075 56.287 0.004 0.000 0.953 124 K CB 0.237 32.739 32.500 0.002 0.000 0.997 124 K HN 0.295 nan 8.250 nan 0.000 0.477 125 P HA 0.113 nan 4.420 nan 0.000 0.276 125 P C -1.147 176.152 177.300 -0.000 0.000 1.235 125 P CA -0.460 62.640 63.100 0.000 0.000 0.772 125 P CB 1.229 32.928 31.700 -0.001 0.000 0.871 126 K N 2.817 123.216 120.400 -0.001 0.000 2.154 126 K HA 0.167 4.487 4.320 -0.000 0.000 0.264 126 K C 0.703 177.302 176.600 -0.001 0.000 1.008 126 K CA -0.041 56.245 56.287 -0.001 0.000 0.937 126 K CB 0.565 33.065 32.500 -0.001 0.000 1.002 126 K HN 0.477 nan 8.250 nan 0.000 0.469 127 E N 1.761 121.961 120.200 -0.001 0.000 3.067 127 E HA 0.290 4.640 4.350 -0.000 0.000 0.188 127 E C -1.044 175.555 176.600 -0.001 0.000 0.964 127 E CA -0.564 55.835 56.400 -0.001 0.000 1.286 127 E CB 0.104 29.802 29.700 -0.002 0.000 1.051 127 E HN 0.392 nan 8.360 nan 0.000 0.465 128 A N 0.266 123.085 122.820 -0.001 0.000 2.435 128 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 128 A C -0.621 176.962 177.584 -0.001 0.000 1.147 128 A CA -0.195 51.841 52.037 -0.001 0.000 0.775 128 A CB 1.577 20.577 19.000 -0.001 0.000 1.340 128 A HN 0.328 nan 8.150 nan 0.000 0.427 129 A N 0.000 122.819 122.820 -0.001 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 129 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486