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 3huw_1_L DATA FIRST_RESID 2 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 T N -0.870 113.683 114.554 -0.000 0.000 2.772 3 T HA -0.137 4.213 4.350 0.000 0.000 0.268 3 T C 1.643 176.342 174.700 -0.000 0.000 1.025 3 T CA -0.263 61.837 62.100 -0.000 0.000 1.139 3 T CB 0.572 69.440 68.868 -0.000 0.000 1.053 3 T HN 0.118 nan 8.240 nan 0.000 0.483 4 I N 2.549 123.119 120.570 -0.001 0.000 2.132 4 I HA -0.332 3.838 4.170 0.000 0.000 0.238 4 I C 2.590 178.707 176.117 -0.000 0.000 1.012 4 I CA 2.533 63.833 61.300 -0.001 0.000 1.288 4 I CB -1.960 36.040 38.000 -0.001 0.000 0.997 4 I HN 0.914 nan 8.210 nan 0.000 0.402 5 N N 0.535 119.235 118.700 -0.000 0.000 2.049 5 N HA -0.264 4.476 4.740 0.000 0.000 0.198 5 N C 1.838 177.348 175.510 -0.000 0.000 1.030 5 N CA 2.061 55.111 53.050 -0.000 0.000 0.870 5 N CB -0.168 38.319 38.487 -0.000 0.000 1.045 5 N HN 0.421 nan 8.380 nan 0.000 0.434 6 Q N -0.299 119.501 119.800 -0.000 0.000 2.062 6 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 6 Q C 2.222 178.221 176.000 -0.000 0.000 0.996 6 Q CA 1.625 57.428 55.803 -0.000 0.000 0.859 6 Q CB -0.384 28.354 28.738 -0.000 0.000 0.920 6 Q HN 0.504 nan 8.270 nan 0.000 0.415 7 L N 0.156 121.379 121.223 -0.000 0.000 2.187 7 L HA -0.187 4.153 4.340 0.000 0.000 0.213 7 L C 2.356 179.226 176.870 -0.000 0.000 1.100 7 L CA 0.563 55.402 54.840 -0.001 0.000 0.765 7 L CB -0.495 41.564 42.059 -0.001 0.000 0.904 7 L HN 0.093 nan 8.230 nan 0.000 0.437 8 V N -0.310 119.604 119.914 -0.000 0.000 2.270 8 V HA -0.242 3.878 4.120 0.000 0.000 0.245 8 V C 2.605 178.699 176.094 -0.000 0.000 1.043 8 V CA 1.698 63.998 62.300 -0.000 0.000 1.014 8 V CB -0.532 31.291 31.823 -0.000 0.000 0.645 8 V HN 0.406 nan 8.190 nan 0.000 0.447 9 R N 0.081 120.581 120.500 -0.000 0.000 2.070 9 R HA -0.115 4.225 4.340 0.000 0.000 0.227 9 R C 2.473 178.773 176.300 -0.000 0.000 1.147 9 R CA 1.454 57.554 56.100 -0.000 0.000 0.924 9 R CB -0.390 29.910 30.300 -0.000 0.000 0.827 9 R HN 0.286 nan 8.270 nan 0.000 0.431 10 K N -0.367 120.033 120.400 -0.000 0.000 2.031 10 K HA 0.070 4.390 4.320 0.000 0.000 0.205 10 K C 0.730 177.330 176.600 -0.000 0.000 1.049 10 K CA 0.923 57.210 56.287 -0.000 0.000 0.939 10 K CB -0.459 32.041 32.500 -0.000 0.000 0.717 10 K HN 0.477 nan 8.250 nan 0.000 0.438 11 G N 0.753 109.552 108.800 -0.000 0.000 2.880 11 G HA2 -0.237 3.723 3.960 0.000 0.000 0.617 11 G HA3 -0.237 3.723 3.960 0.000 0.000 0.617 11 G C -1.094 173.805 174.900 -0.001 0.000 1.493 11 G CA -0.645 44.455 45.100 -0.000 0.000 0.916 11 G HN 0.076 nan 8.290 nan 0.000 0.553 12 R N 0.686 121.186 120.500 -0.001 0.000 2.298 12 R HA 0.280 4.620 4.340 0.000 0.000 0.310 12 R C 0.739 177.038 176.300 -0.001 0.000 1.068 12 R CA -0.376 55.724 56.100 -0.001 0.000 0.957 12 R CB 1.008 31.308 30.300 -0.001 0.000 1.003 12 R HN 0.763 nan 8.270 nan 0.000 0.454 13 E N 3.234 123.434 120.200 -0.001 0.000 2.223 13 E HA 0.026 4.376 4.350 0.000 0.000 0.282 13 E C -0.002 176.597 176.600 -0.001 0.000 1.046 13 E CA -0.495 55.905 56.400 -0.001 0.000 0.857 13 E CB 0.722 30.422 29.700 -0.000 0.000 1.055 13 E HN 0.097 nan 8.360 nan 0.000 0.409 14 K N 2.339 122.739 120.400 -0.001 0.000 2.244 14 K HA -0.028 4.293 4.320 0.000 0.000 0.242 14 K C 0.964 177.563 176.600 -0.002 0.000 1.082 14 K CA 0.691 56.977 56.287 -0.002 0.000 0.841 14 K CB 0.584 33.083 32.500 -0.002 0.000 1.129 14 K HN 0.494 nan 8.250 nan 0.000 0.516 15 V N -1.929 117.984 119.914 -0.002 0.000 2.721 15 V HA 0.279 4.399 4.120 0.000 0.000 0.236 15 V C 0.437 176.529 176.094 -0.002 0.000 1.116 15 V CA 0.986 63.285 62.300 -0.002 0.000 1.148 15 V CB -0.421 31.400 31.823 -0.004 0.000 0.886 15 V HN 0.940 nan 8.190 nan 0.000 0.490 16 R N 1.917 122.415 120.500 -0.003 0.000 2.080 16 R HA -0.157 4.183 4.340 0.000 0.000 0.362 16 R C -0.270 176.028 176.300 -0.002 0.000 1.156 16 R CA 0.815 56.914 56.100 -0.002 0.000 0.964 16 R CB -0.935 29.365 30.300 0.000 0.000 2.865 16 R HN 0.919 nan 8.270 nan 0.000 0.490 17 K N 3.393 123.791 120.400 -0.005 0.000 2.174 17 K HA 0.343 4.663 4.320 0.000 0.000 0.275 17 K C -0.704 175.893 176.600 -0.006 0.000 1.015 17 K CA -0.900 55.383 56.287 -0.006 0.000 0.933 17 K CB 1.090 33.583 32.500 -0.011 0.000 1.025 17 K HN 0.169 nan 8.250 nan 0.000 0.463 18 K N 1.645 122.042 120.400 -0.004 0.000 2.339 18 K HA 0.069 4.389 4.320 0.000 0.000 0.286 18 K C -0.139 176.456 176.600 -0.008 0.000 1.050 18 K CA 0.008 56.294 56.287 -0.001 0.000 0.956 18 K CB 1.372 33.874 32.500 0.003 0.000 0.990 18 K HN 0.686 nan 8.250 nan 0.000 0.475 19 S N 2.319 118.015 115.700 -0.007 0.000 2.579 19 S HA 0.075 4.545 4.470 0.000 0.000 0.275 19 S C 0.266 174.852 174.600 -0.023 0.000 1.345 19 S CA -0.149 58.040 58.200 -0.019 0.000 1.031 19 S CB 0.373 63.565 63.200 -0.014 0.000 0.892 19 S HN 0.558 nan 8.310 nan 0.000 0.529 20 K N 2.008 122.377 120.400 -0.050 0.000 2.373 20 K HA 0.254 4.574 4.320 0.000 0.000 0.202 20 K C -0.918 175.609 176.600 -0.120 0.000 1.025 20 K CA -0.003 56.242 56.287 -0.070 0.000 1.115 20 K CB 0.827 33.275 32.500 -0.087 0.000 0.858 20 K HN 0.384 nan 8.250 nan 0.000 0.525 21 V N 2.074 121.932 119.914 -0.093 0.000 2.454 21 V HA 0.187 4.307 4.120 0.000 0.000 0.267 21 V C -2.686 173.417 176.094 0.015 0.000 0.993 21 V CA -1.387 60.849 62.300 -0.107 0.000 0.836 21 V CB 1.198 32.930 31.823 -0.151 0.000 1.055 21 V HN -0.059 nan 8.190 nan 0.000 0.452 22 P HA 0.216 nan 4.420 nan 0.000 0.238 22 P C 0.945 178.094 177.300 -0.252 0.000 1.714 22 P CA 0.267 63.332 63.100 -0.058 0.000 0.908 22 P CB 0.296 32.023 31.700 0.045 0.000 1.893 23 A N 0.441 123.234 122.820 -0.045 0.000 2.307 23 A HA 0.166 4.486 4.320 0.000 0.000 0.218 23 A C 0.457 177.958 177.584 -0.140 0.000 1.228 23 A CA 0.096 52.104 52.037 -0.049 0.000 0.857 23 A CB -0.519 18.558 19.000 0.128 0.000 0.897 23 A HN 0.134 nan 8.150 nan 0.000 0.495 24 L N -2.315 118.802 121.223 -0.176 0.000 0.608 24 L HA -0.266 4.074 4.340 0.000 0.000 0.356 24 L C 0.981 177.817 176.870 -0.056 0.000 1.037 24 L CA 1.533 56.308 54.840 -0.108 0.000 1.223 24 L CB -1.451 40.543 42.059 -0.108 0.000 0.050 24 L HN 0.707 nan 8.230 nan 0.000 0.097 25 K N 0.133 120.517 120.400 -0.027 0.000 2.850 25 K HA -0.318 4.002 4.320 0.000 0.000 0.254 25 K C 1.227 177.807 176.600 -0.033 0.000 0.991 25 K CA 1.644 57.920 56.287 -0.019 0.000 0.751 25 K CB -1.548 30.947 32.500 -0.009 0.000 1.215 25 K HN 1.332 nan 8.250 nan 0.000 0.473 26 G N -0.236 108.537 108.800 -0.046 0.000 2.353 26 G HA2 -0.417 3.543 3.960 0.000 0.000 0.258 26 G HA3 -0.417 3.543 3.960 0.000 0.000 0.258 26 G C 0.425 175.270 174.900 -0.091 0.000 1.013 26 G CA 0.665 45.727 45.100 -0.064 0.000 0.622 26 G HN 1.132 nan 8.290 nan 0.000 0.535 27 A N 1.193 123.969 122.820 -0.073 0.000 2.602 27 A HA 0.301 4.621 4.320 0.000 0.000 0.256 27 A C 0.028 177.506 177.584 -0.177 0.000 0.956 27 A CA 1.185 53.170 52.037 -0.086 0.000 0.878 27 A CB 0.074 19.052 19.000 -0.037 0.000 0.834 27 A HN 0.349 nan 8.150 nan 0.000 0.473 28 P HA 0.011 nan 4.420 nan 0.000 0.217 28 P C -0.187 176.487 177.300 -1.043 0.000 1.150 28 P CA 1.225 63.888 63.100 -0.728 0.000 0.832 28 P CB 0.100 31.279 31.700 -0.869 0.000 0.787 29 F N -2.378 117.579 119.950 0.011 0.000 2.601 29 F HA 0.581 5.108 4.527 0.000 0.000 0.309 29 F C 0.225 176.043 175.800 0.030 0.000 1.089 29 F CA -1.107 56.906 58.000 0.021 0.000 0.940 29 F CB 1.546 40.546 39.000 -0.001 0.000 1.273 29 F HN -0.515 nan 8.300 nan 0.000 0.450 30 R N 1.406 122.044 120.500 0.229 0.000 2.476 30 R HA 0.420 4.760 4.340 0.000 0.000 0.305 30 R C -0.786 175.603 176.300 0.148 0.000 0.965 30 R CA -0.735 55.448 56.100 0.137 0.000 0.867 30 R CB 1.342 31.680 30.300 0.063 0.000 1.176 30 R HN 0.701 nan 8.270 nan 0.000 0.447 31 R N 2.701 123.300 120.500 0.164 0.000 2.351 31 R HA 0.350 4.690 4.340 0.000 0.000 0.318 31 R C -0.527 175.840 176.300 0.113 0.000 1.055 31 R CA 0.326 56.552 56.100 0.209 0.000 0.968 31 R CB 0.339 30.776 30.300 0.228 0.000 0.974 31 R HN 0.804 nan 8.270 nan 0.000 0.439 32 G N 2.007 110.870 108.800 0.105 0.000 3.108 32 G HA2 0.607 4.567 3.960 0.000 0.000 0.268 32 G HA3 0.607 4.567 3.960 0.000 0.000 0.268 32 G C -1.383 173.536 174.900 0.033 0.000 1.361 32 G CA -0.531 44.595 45.100 0.043 0.000 1.047 32 G HN 0.447 nan 8.290 nan 0.000 0.540 33 V N -1.245 118.667 119.914 -0.003 0.000 3.049 33 V HA 0.416 4.536 4.120 0.000 0.000 0.309 33 V C -0.531 175.540 176.094 -0.038 0.000 1.148 33 V CA -0.764 61.521 62.300 -0.024 0.000 0.990 33 V CB 1.866 33.650 31.823 -0.066 0.000 1.039 33 V HN 0.961 nan 8.190 nan 0.000 0.430 34 C N 1.939 121.218 119.300 -0.036 0.000 2.401 34 C HA 0.596 5.056 4.460 0.000 0.000 0.365 34 C C 1.517 176.461 174.990 -0.077 0.000 1.250 34 C CA 0.246 59.246 59.018 -0.030 0.000 2.131 34 C CB 0.689 28.438 27.740 0.014 0.000 2.445 34 C HN 1.077 nan 8.230 nan 0.000 0.550 35 T N -1.528 112.993 114.554 -0.055 0.000 2.958 35 T HA 0.313 4.663 4.350 0.000 0.000 0.256 35 T C 0.072 174.769 174.700 -0.005 0.000 0.983 35 T CA 0.108 62.172 62.100 -0.059 0.000 0.924 35 T CB 0.040 68.870 68.868 -0.063 0.000 1.136 35 T HN 0.458 nan 8.240 nan 0.000 0.506 36 V N 0.668 120.583 119.914 0.001 0.000 3.087 36 V HA 0.581 4.701 4.120 0.000 0.000 0.306 36 V C -0.891 175.215 176.094 0.020 0.000 1.187 36 V CA -0.853 61.455 62.300 0.012 0.000 0.999 36 V CB 2.743 34.568 31.823 0.002 0.000 1.049 36 V HN 0.068 nan 8.190 nan 0.000 0.431 37 V N 2.683 122.614 119.914 0.029 0.000 2.864 37 V HA 0.291 4.411 4.120 0.000 0.000 0.378 37 V C 0.559 176.674 176.094 0.035 0.000 1.346 37 V CA -0.312 62.016 62.300 0.047 0.000 1.328 37 V CB 0.466 32.339 31.823 0.083 0.000 1.361 37 V HN 0.857 nan 8.190 nan 0.000 0.641 38 R N 0.426 120.929 120.500 0.005 0.000 2.973 38 R HA 0.048 4.388 4.340 0.000 0.000 0.277 38 R C 0.567 176.851 176.300 -0.027 0.000 1.000 38 R CA 1.241 57.335 56.100 -0.010 0.000 1.175 38 R CB 0.387 30.673 30.300 -0.023 0.000 1.113 38 R HN 0.330 nan 8.270 nan 0.000 0.495 39 T N 2.641 117.176 114.554 -0.032 0.000 3.585 39 T HA 0.222 4.572 4.350 0.000 0.000 0.252 39 T C -0.189 174.475 174.700 -0.060 0.000 1.382 39 T CA -0.395 61.676 62.100 -0.049 0.000 1.584 39 T CB -0.615 68.243 68.868 -0.017 0.000 0.892 39 T HN 0.455 nan 8.240 nan 0.000 0.671 40 V N 1.728 121.594 119.914 -0.081 0.000 3.524 40 V HA 0.583 4.703 4.120 0.000 0.000 0.303 40 V C 0.557 176.607 176.094 -0.073 0.000 1.130 40 V CA 0.112 62.368 62.300 -0.073 0.000 1.225 40 V CB 0.484 32.255 31.823 -0.087 0.000 1.056 40 V HN 0.699 nan 8.190 nan 0.000 0.495 41 T N 1.168 115.692 114.554 -0.051 0.000 2.829 41 T HA 0.654 5.004 4.350 0.000 0.000 0.280 41 T C -1.920 172.762 174.700 -0.029 0.000 0.999 41 T CA -1.645 60.432 62.100 -0.038 0.000 0.983 41 T CB 1.638 70.492 68.868 -0.022 0.000 0.968 41 T HN 0.993 nan 8.240 nan 0.000 0.446 42 P HA 0.022 nan 4.420 nan 0.000 0.276 42 P C 0.035 177.336 177.300 0.002 0.000 1.274 42 P CA -0.120 62.978 63.100 -0.004 0.000 0.871 42 P CB 0.870 32.574 31.700 0.007 0.000 0.992 43 K N -0.319 120.087 120.400 0.011 0.000 4.643 43 K HA 0.083 4.403 4.320 0.000 0.000 0.226 43 K C 1.862 178.469 176.600 0.012 0.000 1.147 43 K CA -0.411 55.883 56.287 0.011 0.000 1.941 43 K CB -0.172 32.338 32.500 0.016 0.000 2.803 43 K HN 0.145 nan 8.250 nan 0.000 0.590 44 K N 0.502 120.911 120.400 0.015 0.000 2.073 44 K HA -0.118 4.202 4.320 0.000 0.000 0.229 44 K C -1.361 175.247 176.600 0.012 0.000 0.937 44 K CA 1.948 58.242 56.287 0.013 0.000 1.071 44 K CB -0.729 31.780 32.500 0.015 0.000 0.679 44 K HN 0.335 nan 8.250 nan 0.000 0.575 45 P HA 0.230 nan 4.420 nan 0.000 0.263 45 P C -1.563 175.746 177.300 0.014 0.000 1.821 45 P CA -0.017 63.090 63.100 0.013 0.000 1.186 45 P CB -0.003 31.704 31.700 0.012 0.000 1.623 46 N N -0.519 118.190 118.700 0.016 0.000 2.292 46 N HA 0.481 5.221 4.740 0.000 0.000 0.303 46 N C -0.905 174.614 175.510 0.014 0.000 1.140 46 N CA -0.613 52.447 53.050 0.018 0.000 0.788 46 N CB 1.628 40.130 38.487 0.025 0.000 1.361 46 N HN -0.157 nan 8.380 nan 0.000 0.489 47 S N 0.803 116.511 115.700 0.014 0.000 2.557 47 S HA 0.887 5.357 4.470 0.000 0.000 0.291 47 S C -0.836 173.769 174.600 0.010 0.000 1.116 47 S CA -0.603 57.603 58.200 0.009 0.000 0.992 47 S CB 1.737 64.942 63.200 0.008 0.000 1.028 47 S HN 0.782 nan 8.310 nan 0.000 0.484 48 A N 2.145 124.967 122.820 0.003 0.000 2.375 48 A HA 0.648 4.968 4.320 0.000 0.000 0.299 48 A C -2.418 175.158 177.584 -0.014 0.000 1.044 48 A CA -0.651 51.386 52.037 0.001 0.000 0.585 48 A CB 0.417 19.423 19.000 0.010 0.000 1.438 48 A HN 0.570 nan 8.150 nan 0.000 0.574 49 L N 1.079 122.289 121.223 -0.021 0.000 2.488 49 L HA 0.394 4.734 4.340 0.000 0.000 0.250 49 L C -0.192 176.631 176.870 -0.078 0.000 1.280 49 L CA -0.134 54.682 54.840 -0.040 0.000 0.929 49 L CB 0.209 42.256 42.059 -0.020 0.000 1.200 49 L HN 0.703 nan 8.230 nan 0.000 0.495 50 R N 1.162 121.581 120.500 -0.135 0.000 2.404 50 R HA 0.089 4.429 4.340 0.000 0.000 0.315 50 R C 0.248 176.335 176.300 -0.355 0.000 1.032 50 R CA -0.163 55.767 56.100 -0.282 0.000 0.992 50 R CB 0.123 30.175 30.300 -0.415 0.000 0.959 50 R HN 0.035 nan 8.270 nan 0.000 0.428 51 K N 2.503 122.687 120.400 -0.359 0.000 2.079 51 K HA 0.086 4.406 4.320 0.000 0.000 0.255 51 K C -0.460 175.901 176.600 -0.399 0.000 1.114 51 K CA 0.137 56.214 56.287 -0.350 0.000 1.056 51 K CB -0.001 32.196 32.500 -0.505 0.000 1.176 51 K HN 0.247 nan 8.250 nan 0.000 0.353 52 V N 1.170 120.895 119.914 -0.315 0.000 2.837 52 V HA 0.789 4.909 4.120 0.000 0.000 0.310 52 V C -0.012 176.018 176.094 -0.106 0.000 1.059 52 V CA -0.933 61.217 62.300 -0.249 0.000 1.004 52 V CB 1.793 33.481 31.823 -0.225 0.000 1.045 52 V HN 0.673 nan 8.190 nan 0.000 0.465 53 A N 2.659 125.446 122.820 -0.055 0.000 2.515 53 A HA 0.712 5.032 4.320 0.000 0.000 0.298 53 A C -0.882 176.696 177.584 -0.011 0.000 1.059 53 A CA -0.773 51.258 52.037 -0.011 0.000 0.698 53 A CB 1.544 20.558 19.000 0.022 0.000 1.289 53 A HN 0.717 nan 8.150 nan 0.000 0.404 54 K N 1.139 121.533 120.400 -0.010 0.000 2.183 54 K HA 0.635 4.955 4.320 0.000 0.000 0.274 54 K C -1.289 175.297 176.600 -0.023 0.000 1.009 54 K CA -0.288 55.989 56.287 -0.018 0.000 0.888 54 K CB 1.160 33.650 32.500 -0.016 0.000 1.078 54 K HN 0.467 nan 8.250 nan 0.000 0.459 55 V N 4.123 124.015 119.914 -0.036 0.000 2.531 55 V HA 0.357 4.477 4.120 0.000 0.000 0.301 55 V C -0.581 175.486 176.094 -0.045 0.000 1.034 55 V CA -0.979 61.297 62.300 -0.040 0.000 0.865 55 V CB 1.543 33.341 31.823 -0.042 0.000 0.995 55 V HN 0.690 nan 8.190 nan 0.000 0.424 56 R N 4.509 124.987 120.500 -0.037 0.000 2.196 56 R HA 0.501 4.841 4.340 0.000 0.000 0.340 56 R C -0.725 175.565 176.300 -0.016 0.000 1.043 56 R CA -0.207 55.878 56.100 -0.025 0.000 0.883 56 R CB 0.230 30.509 30.300 -0.035 0.000 1.078 56 R HN 0.558 nan 8.270 nan 0.000 0.462 57 L N 2.698 123.918 121.223 -0.005 0.000 2.431 57 L HA 0.402 4.742 4.340 0.000 0.000 0.260 57 L C 0.411 177.295 176.870 0.023 0.000 1.098 57 L CA -0.241 54.598 54.840 -0.002 0.000 0.800 57 L CB 1.445 43.479 42.059 -0.041 0.000 1.210 57 L HN 0.782 nan 8.230 nan 0.000 0.465 58 T N -1.727 112.842 114.554 0.024 0.000 2.891 58 T HA 0.443 4.793 4.350 0.000 0.000 0.315 58 T C 0.452 175.175 174.700 0.038 0.000 1.054 58 T CA 0.142 62.261 62.100 0.032 0.000 0.958 58 T CB 0.304 69.191 68.868 0.031 0.000 1.008 58 T HN 0.735 nan 8.240 nan 0.000 0.521 59 S N 0.887 116.626 115.700 0.066 0.000 3.709 59 S HA 0.301 4.771 4.470 0.000 0.000 0.110 59 S C 1.371 176.107 174.600 0.227 0.000 0.819 59 S CA 0.009 58.265 58.200 0.093 0.000 1.430 59 S CB -0.963 62.236 63.200 -0.003 0.000 0.929 59 S HN 1.884 nan 8.310 nan 0.000 0.712 60 G N 1.009 109.924 108.800 0.191 0.000 2.604 60 G HA2 -0.169 3.791 3.960 0.000 0.000 0.205 60 G HA3 -0.169 3.791 3.960 0.000 0.000 0.205 60 G C -0.071 174.934 174.900 0.175 0.000 1.186 60 G CA -0.061 45.140 45.100 0.167 0.000 0.753 60 G HN 0.626 nan 8.290 nan 0.000 0.526 61 Y N 1.907 122.188 120.300 -0.032 0.000 2.459 61 Y HA 0.503 5.053 4.550 0.000 0.000 0.349 61 Y C 0.999 176.858 175.900 -0.069 0.000 1.266 61 Y CA 0.049 58.120 58.100 -0.048 0.000 1.483 61 Y CB 0.381 38.806 38.460 -0.059 0.000 1.362 61 Y HN 0.403 nan 8.280 nan 0.000 0.628 62 E N 1.592 121.855 120.200 0.105 0.000 2.325 62 E HA 0.525 4.875 4.350 0.000 0.000 0.248 62 E C -1.554 175.041 176.600 -0.009 0.000 0.912 62 E CA -0.599 55.811 56.400 0.015 0.000 0.782 62 E CB 0.788 30.487 29.700 -0.001 0.000 1.264 62 E HN 0.537 nan 8.360 nan 0.000 0.417 63 V N 1.315 121.181 119.914 -0.081 0.000 3.211 63 V HA 0.703 4.823 4.120 0.000 0.000 0.319 63 V C 0.071 176.122 176.094 -0.072 0.000 1.096 63 V CA -0.364 61.865 62.300 -0.118 0.000 1.029 63 V CB 1.612 33.200 31.823 -0.392 0.000 1.137 63 V HN 0.635 nan 8.190 nan 0.000 0.453 64 T N 0.311 114.853 114.554 -0.021 0.000 2.947 64 T HA 0.825 5.175 4.350 0.000 0.000 0.337 64 T C 0.026 174.756 174.700 0.050 0.000 1.139 64 T CA 0.184 62.288 62.100 0.008 0.000 0.992 64 T CB 0.271 69.150 68.868 0.017 0.000 1.043 64 T HN 1.507 nan 8.240 nan 0.000 0.498 65 A N 3.182 126.024 122.820 0.037 0.000 2.250 65 A HA 0.671 4.992 4.320 0.000 0.000 0.283 65 A C -0.743 176.879 177.584 0.064 0.000 1.206 65 A CA -0.998 51.097 52.037 0.096 0.000 0.840 65 A CB 0.596 19.647 19.000 0.085 0.000 1.220 65 A HN 0.937 nan 8.150 nan 0.000 0.505 66 Y N -0.493 119.723 120.300 -0.140 0.000 2.361 66 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 66 Y C -0.806 174.919 175.900 -0.292 0.000 0.965 66 Y CA -1.050 56.888 58.100 -0.269 0.000 1.091 66 Y CB 1.369 39.554 38.460 -0.459 0.000 1.182 66 Y HN 0.490 nan 8.280 nan 0.000 0.450 67 I N 9.255 129.990 120.570 0.275 0.000 2.281 67 I HA 0.249 4.419 4.170 0.000 0.000 0.293 67 I C -2.142 174.067 176.117 0.152 0.000 1.085 67 I CA -1.907 59.446 61.300 0.089 0.000 1.257 67 I CB 0.340 38.274 38.000 -0.111 0.000 1.430 67 I HN 0.373 nan 8.210 nan 0.000 0.489 68 P HA 0.385 nan 4.420 nan 0.000 0.276 68 P C 0.197 177.402 177.300 -0.158 0.000 1.252 68 P CA 0.308 63.272 63.100 -0.227 0.000 0.802 68 P CB 1.369 32.826 31.700 -0.405 0.000 1.035 69 G N 0.369 109.144 108.800 -0.042 0.000 2.661 69 G HA2 -0.105 3.855 3.960 0.000 0.000 0.685 69 G HA3 -0.105 3.855 3.960 0.000 0.000 0.685 69 G C -1.084 173.909 174.900 0.155 0.000 1.298 69 G CA -0.614 44.586 45.100 0.167 0.000 0.855 69 G HN 0.681 nan 8.290 nan 0.000 0.560 70 E N 0.693 121.001 120.200 0.180 0.000 2.052 70 E HA 0.559 4.909 4.350 0.000 0.000 0.283 70 E C 0.983 177.662 176.600 0.132 0.000 1.071 70 E CA 1.694 58.172 56.400 0.129 0.000 0.851 70 E CB 0.195 29.960 29.700 0.109 0.000 1.066 70 E HN 2.337 nan 8.360 nan 0.000 0.396 71 G N 3.714 112.598 108.800 0.141 0.000 2.916 71 G HA2 -0.045 3.915 3.960 0.000 0.000 0.533 71 G HA3 -0.045 3.915 3.960 0.000 0.000 0.533 71 G C -0.642 174.446 174.900 0.313 0.000 1.516 71 G CA 0.037 45.269 45.100 0.220 0.000 0.944 71 G HN 1.130 nan 8.290 nan 0.000 0.555 72 H N -0.839 118.253 119.070 0.038 0.000 2.904 72 H HA 0.461 5.017 4.556 0.000 0.000 0.290 72 H C 0.475 175.819 175.328 0.027 0.000 1.437 72 H CA -0.215 55.854 56.048 0.034 0.000 1.147 72 H CB -0.044 29.738 29.762 0.033 0.000 1.824 72 H HN 0.863 nan 8.280 nan 0.000 0.505 73 N N 0.832 119.427 118.700 -0.174 0.000 1.746 73 N HA 0.219 4.959 4.740 0.000 0.000 0.227 73 N C -0.292 175.064 175.510 -0.256 0.000 1.154 73 N CA -0.048 52.871 53.050 -0.218 0.000 1.033 73 N CB 0.400 38.850 38.487 -0.062 0.000 1.387 73 N HN 0.658 nan 8.380 nan 0.000 0.443 74 L N 0.305 121.495 121.223 -0.056 0.000 2.149 74 L HA -0.239 4.101 4.340 0.000 0.000 0.464 74 L C -1.043 175.823 176.870 -0.006 0.000 1.003 74 L CA 0.358 55.209 54.840 0.017 0.000 1.247 74 L CB -0.677 41.458 42.059 0.128 0.000 1.117 74 L HN 0.677 nan 8.230 nan 0.000 0.567 75 Q N 1.511 121.328 119.800 0.028 0.000 2.456 75 Q HA 0.358 4.698 4.340 0.000 0.000 0.284 75 Q C -0.604 175.446 176.000 0.083 0.000 1.061 75 Q CA -1.036 54.789 55.803 0.037 0.000 0.799 75 Q CB 2.330 31.081 28.738 0.021 0.000 1.445 75 Q HN 0.499 nan 8.270 nan 0.000 0.411 76 E N 1.262 121.524 120.200 0.104 0.000 2.918 76 E HA -0.203 4.147 4.350 0.000 0.000 0.232 76 E C -0.829 176.001 176.600 0.385 0.000 1.073 76 E CA 1.084 57.592 56.400 0.181 0.000 0.949 76 E CB -0.158 29.661 29.700 0.198 0.000 0.937 76 E HN 0.697 nan 8.360 nan 0.000 0.536 77 H N 0.076 119.148 119.070 0.004 0.000 3.889 77 H HA -0.101 4.455 4.556 0.000 0.000 0.144 77 H C -0.315 175.015 175.328 0.003 0.000 0.689 77 H CA 0.630 56.679 56.048 0.001 0.000 1.196 77 H CB -1.265 28.494 29.762 -0.004 0.000 0.712 77 H HN 0.309 nan 8.280 nan 0.000 0.596 78 S N 0.794 116.550 115.700 0.093 0.000 2.568 78 S HA 0.318 4.788 4.470 0.000 0.000 0.282 78 S C 0.576 175.204 174.600 0.047 0.000 1.338 78 S CA -0.079 58.161 58.200 0.068 0.000 1.045 78 S CB 1.333 64.573 63.200 0.067 0.000 0.873 78 S HN 0.187 nan 8.310 nan 0.000 0.516 79 V N 4.046 123.989 119.914 0.047 0.000 2.364 79 V HA 0.351 4.471 4.120 0.000 0.000 0.272 79 V C 0.046 176.239 176.094 0.165 0.000 1.036 79 V CA -0.287 62.033 62.300 0.034 0.000 0.880 79 V CB 0.927 32.696 31.823 -0.091 0.000 0.991 79 V HN 0.655 nan 8.190 nan 0.000 0.460 80 V N 5.568 125.592 119.914 0.183 0.000 3.019 80 V HA 0.558 4.678 4.120 0.000 0.000 0.317 80 V C -0.436 175.819 176.094 0.270 0.000 1.094 80 V CA -0.921 61.511 62.300 0.220 0.000 1.000 80 V CB 2.412 34.304 31.823 0.114 0.000 1.060 80 V HN 0.585 nan 8.190 nan 0.000 0.443 81 L N 3.253 124.548 121.223 0.121 0.000 2.346 81 L HA 0.596 4.936 4.340 0.000 0.000 0.276 81 L C -1.098 175.808 176.870 0.059 0.000 1.006 81 L CA -0.295 54.568 54.840 0.039 0.000 0.817 81 L CB 1.619 43.515 42.059 -0.272 0.000 1.272 81 L HN 0.437 nan 8.230 nan 0.000 0.421 82 I N 5.152 125.806 120.570 0.139 0.000 2.437 82 I HA 0.394 4.564 4.170 0.000 0.000 0.298 82 I C 0.927 177.256 176.117 0.354 0.000 0.984 82 I CA -0.187 61.236 61.300 0.205 0.000 1.214 82 I CB 1.670 39.779 38.000 0.182 0.000 1.365 82 I HN 0.762 nan 8.210 nan 0.000 0.469 83 R N 2.874 123.588 120.500 0.355 0.000 2.167 83 R HA 0.380 4.720 4.340 0.000 0.000 0.195 83 R C 0.456 176.888 176.300 0.219 0.000 1.027 83 R CA 0.760 57.131 56.100 0.451 0.000 1.114 83 R CB 0.853 31.339 30.300 0.309 0.000 1.075 83 R HN 0.928 nan 8.270 nan 0.000 0.538 84 G N -0.732 108.178 108.800 0.185 0.000 2.570 84 G HA2 0.293 4.253 3.960 0.000 0.000 0.686 84 G HA3 0.293 4.253 3.960 0.000 0.000 0.686 84 G C -0.388 174.461 174.900 -0.085 0.000 1.257 84 G CA -0.545 44.541 45.100 -0.023 0.000 0.846 84 G HN 0.782 nan 8.290 nan 0.000 0.627 85 G N -0.515 108.187 108.800 -0.164 0.000 3.226 85 G HA2 0.570 4.530 3.960 0.000 0.000 0.685 85 G HA3 0.570 4.530 3.960 0.000 0.000 0.685 85 G C -0.274 174.629 174.900 0.005 0.000 1.207 85 G CA 0.488 45.507 45.100 -0.135 0.000 0.877 85 G HN 2.282 nan 8.290 nan 0.000 0.585 86 R N -0.224 120.272 120.500 -0.007 0.000 2.602 86 R HA 0.867 5.207 4.340 0.000 0.000 0.237 86 R C -0.300 176.076 176.300 0.126 0.000 1.219 86 R CA -0.957 55.186 56.100 0.071 0.000 1.121 86 R CB 0.745 31.055 30.300 0.016 0.000 1.408 86 R HN 0.811 nan 8.270 nan 0.000 0.559 87 V N 1.046 121.044 119.914 0.139 0.000 2.376 87 V HA 0.255 4.375 4.120 0.000 0.000 0.287 87 V C 0.353 176.506 176.094 0.098 0.000 1.015 87 V CA -0.839 61.551 62.300 0.150 0.000 0.834 87 V CB 1.307 33.283 31.823 0.255 0.000 1.001 87 V HN 0.780 nan 8.190 nan 0.000 0.428 88 K N 2.422 122.865 120.400 0.071 0.000 2.574 88 K HA -0.072 4.248 4.320 0.000 0.000 0.193 88 K C 1.092 177.724 176.600 0.054 0.000 1.035 88 K CA 1.104 57.420 56.287 0.050 0.000 0.982 88 K CB -0.180 32.341 32.500 0.035 0.000 0.795 88 K HN 0.727 nan 8.250 nan 0.000 0.491 89 D N -1.068 119.378 120.400 0.076 0.000 2.262 89 D HA 0.149 4.789 4.640 0.000 0.000 0.212 89 D C -0.350 175.981 176.300 0.051 0.000 0.964 89 D CA 0.590 54.631 54.000 0.068 0.000 0.875 89 D CB 0.468 41.328 40.800 0.099 0.000 0.996 89 D HN 0.077 nan 8.370 nan 0.000 0.497 90 L N 0.857 122.117 121.223 0.062 0.000 2.381 90 L HA 0.497 4.837 4.340 0.000 0.000 0.274 90 L C -2.436 174.460 176.870 0.043 0.000 0.988 90 L CA -2.049 52.811 54.840 0.033 0.000 0.824 90 L CB 2.229 44.288 42.059 0.001 0.000 1.263 90 L HN -0.236 nan 8.230 nan 0.000 0.410 91 P HA 0.262 nan 4.420 nan 0.000 0.276 91 P C 0.810 178.137 177.300 0.045 0.000 1.252 91 P CA 0.199 63.321 63.100 0.037 0.000 0.802 91 P CB 1.158 32.873 31.700 0.027 0.000 1.035 92 G N -0.142 108.694 108.800 0.059 0.000 2.480 92 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 92 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 92 G C 0.117 175.086 174.900 0.114 0.000 1.073 92 G CA 0.416 45.563 45.100 0.078 0.000 0.643 92 G HN 0.546 nan 8.290 nan 0.000 0.525 93 V N 1.529 121.503 119.914 0.100 0.000 2.446 93 V HA 0.447 4.567 4.120 0.000 0.000 0.276 93 V C 1.225 177.420 176.094 0.169 0.000 1.030 93 V CA 0.941 63.324 62.300 0.139 0.000 1.033 93 V CB 0.953 32.840 31.823 0.107 0.000 0.993 93 V HN 0.478 nan 8.190 nan 0.000 0.477 94 R N 3.172 123.831 120.500 0.264 0.000 2.569 94 R HA 0.322 4.662 4.340 0.000 0.000 0.422 94 R C -1.170 175.022 176.300 -0.180 0.000 0.980 94 R CA -0.175 55.960 56.100 0.059 0.000 1.164 94 R CB 0.755 31.043 30.300 -0.021 0.000 1.520 94 R HN 0.666 nan 8.270 nan 0.000 0.567 95 Y N -1.221 119.157 120.300 0.129 0.000 2.625 95 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 95 Y C -0.191 175.835 175.900 0.210 0.000 1.123 95 Y CA -1.214 56.979 58.100 0.156 0.000 1.046 95 Y CB 1.272 39.786 38.460 0.090 0.000 1.299 95 Y HN -0.079 nan 8.280 nan 0.000 0.464 96 H N 0.138 119.320 119.070 0.187 0.000 2.747 96 H HA 0.643 5.199 4.556 -0.000 0.000 0.371 96 H C -0.930 174.451 175.328 0.089 0.000 1.161 96 H CA -0.729 55.375 56.048 0.093 0.000 1.167 96 H CB 1.683 31.438 29.762 -0.013 0.000 1.732 96 H HN 0.505 nan 8.280 nan 0.000 0.544 97 I N 1.514 122.161 120.570 0.129 0.000 2.577 97 I HA 0.177 4.347 4.170 0.000 0.000 0.300 97 I C -0.260 175.870 176.117 0.021 0.000 0.990 97 I CA -0.792 60.550 61.300 0.069 0.000 1.283 97 I CB 1.352 39.377 38.000 0.041 0.000 1.411 97 I HN 0.225 nan 8.210 nan 0.000 0.515 98 V N 6.484 126.372 119.914 -0.043 0.000 2.247 98 V HA 0.251 4.371 4.120 0.000 0.000 0.262 98 V C 0.356 176.379 176.094 -0.119 0.000 1.096 98 V CA -0.896 61.334 62.300 -0.117 0.000 0.895 98 V CB -0.161 31.516 31.823 -0.243 0.000 1.141 98 V HN 0.628 nan 8.190 nan 0.000 0.478 99 R N 2.646 123.092 120.500 -0.090 0.000 2.598 99 R HA 0.038 4.378 4.340 0.000 0.000 0.266 99 R C 1.422 177.688 176.300 -0.057 0.000 0.977 99 R CA 1.024 57.091 56.100 -0.055 0.000 1.097 99 R CB -0.278 29.988 30.300 -0.055 0.000 0.911 99 R HN 1.110 nan 8.270 nan 0.000 0.419 100 G N -0.214 108.567 108.800 -0.031 0.000 2.157 100 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 100 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 100 G C -0.253 174.599 174.900 -0.080 0.000 0.979 100 G CA 0.099 45.177 45.100 -0.036 0.000 0.650 100 G HN 0.451 nan 8.290 nan 0.000 0.529 101 V N 0.267 120.110 119.914 -0.119 0.000 2.525 101 V HA 0.709 4.829 4.120 0.000 0.000 0.299 101 V C 0.659 176.675 176.094 -0.130 0.000 1.034 101 V CA -0.501 61.654 62.300 -0.241 0.000 0.863 101 V CB 0.641 32.179 31.823 -0.475 0.000 0.999 101 V HN 0.616 nan 8.190 nan 0.000 0.423 102 Y N 1.504 121.797 120.300 -0.012 0.000 2.916 102 Y HA -0.360 4.190 4.550 -0.000 0.000 0.465 102 Y C 1.197 177.099 175.900 0.005 0.000 1.210 102 Y CA 0.461 58.560 58.100 -0.002 0.000 2.458 102 Y CB -0.816 37.644 38.460 -0.000 0.000 1.246 102 Y HN 0.641 nan 8.280 nan 0.000 0.635 103 D N 1.456 121.991 120.400 0.225 0.000 2.379 103 D HA 0.278 4.918 4.640 0.000 0.000 0.243 103 D C -0.065 176.294 176.300 0.097 0.000 1.088 103 D CA 1.100 55.171 54.000 0.118 0.000 0.925 103 D CB -0.212 40.644 40.800 0.093 0.000 0.888 103 D HN 0.575 nan 8.370 nan 0.000 0.529 104 A N 0.528 123.405 122.820 0.095 0.000 2.256 104 A HA 0.703 5.023 4.320 0.000 0.000 0.317 104 A C 0.142 177.753 177.584 0.044 0.000 1.318 104 A CA -0.662 51.411 52.037 0.061 0.000 0.894 104 A CB 0.634 19.652 19.000 0.031 0.000 1.165 104 A HN 0.153 nan 8.150 nan 0.000 0.525 105 A N 2.428 125.279 122.820 0.051 0.000 2.327 105 A HA 0.687 5.007 4.320 0.000 0.000 0.283 105 A C 0.878 178.492 177.584 0.050 0.000 1.127 105 A CA 0.156 52.219 52.037 0.044 0.000 0.810 105 A CB 0.306 19.331 19.000 0.042 0.000 1.066 105 A HN 1.532 nan 8.150 nan 0.000 0.492 106 G N -0.089 108.738 108.800 0.045 0.000 2.664 106 G HA2 0.433 4.393 3.960 0.000 0.000 0.242 106 G HA3 0.433 4.393 3.960 0.000 0.000 0.242 106 G C -0.039 174.911 174.900 0.084 0.000 1.225 106 G CA -0.315 44.822 45.100 0.061 0.000 0.849 106 G HN 1.010 nan 8.290 nan 0.000 0.581 107 V N 1.223 121.211 119.914 0.124 0.000 2.470 107 V HA 0.146 4.266 4.120 0.000 0.000 0.276 107 V C 0.618 176.763 176.094 0.085 0.000 1.040 107 V CA -0.424 61.956 62.300 0.133 0.000 1.008 107 V CB 0.470 32.425 31.823 0.220 0.000 0.990 107 V HN 0.578 nan 8.190 nan 0.000 0.477 108 K N 3.836 124.275 120.400 0.066 0.000 2.298 108 K HA 0.246 4.566 4.320 0.000 0.000 0.280 108 K C 0.068 176.688 176.600 0.034 0.000 1.032 108 K CA -0.147 56.165 56.287 0.043 0.000 0.958 108 K CB 0.393 32.915 32.500 0.036 0.000 0.978 108 K HN 0.816 nan 8.250 nan 0.000 0.472 109 D N 0.353 120.764 120.400 0.020 0.000 2.839 109 D HA -0.142 4.498 4.640 0.000 0.000 0.194 109 D C -0.178 176.120 176.300 -0.005 0.000 0.988 109 D CA 0.795 54.800 54.000 0.008 0.000 1.009 109 D CB -0.628 40.180 40.800 0.012 0.000 1.067 109 D HN 0.408 nan 8.370 nan 0.000 0.444 110 R N 1.713 122.209 120.500 -0.006 0.000 2.402 110 R HA 0.166 4.506 4.340 0.000 0.000 0.331 110 R C 1.285 177.555 176.300 -0.050 0.000 1.040 110 R CA 0.594 56.668 56.100 -0.044 0.000 0.980 110 R CB 0.253 30.526 30.300 -0.045 0.000 0.967 110 R HN 0.158 nan 8.270 nan 0.000 0.440 111 K N 2.301 122.667 120.400 -0.057 0.000 2.276 111 K HA 0.115 4.435 4.320 0.000 0.000 0.198 111 K C 0.001 176.563 176.600 -0.064 0.000 1.052 111 K CA 0.590 56.849 56.287 -0.047 0.000 0.984 111 K CB 0.439 32.919 32.500 -0.034 0.000 0.836 111 K HN 0.282 nan 8.250 nan 0.000 0.490 112 K N 1.120 121.464 120.400 -0.093 0.000 2.156 112 K HA 0.257 4.577 4.320 0.000 0.000 0.254 112 K C -0.593 175.905 176.600 -0.170 0.000 0.950 112 K CA -0.345 55.878 56.287 -0.106 0.000 0.849 112 K CB 1.828 34.272 32.500 -0.095 0.000 1.100 112 K HN -0.096 nan 8.250 nan 0.000 0.434 113 S N 1.487 117.104 115.700 -0.139 0.000 3.527 113 S HA -0.142 4.328 4.470 0.000 0.000 0.409 113 S C 0.580 175.072 174.600 -0.181 0.000 0.900 113 S CA 0.451 58.554 58.200 -0.162 0.000 1.320 113 S CB -0.896 62.159 63.200 -0.242 0.000 0.915 113 S HN 0.661 nan 8.310 nan 0.000 0.575 114 R N 0.476 120.928 120.500 -0.079 0.000 2.290 114 R HA 0.104 4.444 4.340 0.000 0.000 0.197 114 R C 2.407 178.729 176.300 0.036 0.000 0.913 114 R CA 0.744 56.829 56.100 -0.024 0.000 1.040 114 R CB -0.095 30.193 30.300 -0.020 0.000 0.992 114 R HN 0.531 nan 8.270 nan 0.000 0.500 115 S N 1.408 117.125 115.700 0.029 0.000 2.359 115 S HA -0.123 4.347 4.470 0.000 0.000 0.224 115 S C 0.760 175.403 174.600 0.073 0.000 1.035 115 S CA 1.204 59.425 58.200 0.034 0.000 1.018 115 S CB 0.135 63.347 63.200 0.022 0.000 0.876 115 S HN 0.176 nan 8.310 nan 0.000 0.448 116 K N -0.745 119.745 120.400 0.150 0.000 2.118 116 K HA 0.252 4.572 4.320 0.000 0.000 0.240 116 K C 0.024 176.883 176.600 0.432 0.000 1.035 116 K CA -0.136 56.300 56.287 0.248 0.000 0.899 116 K CB -0.045 32.694 32.500 0.398 0.000 1.085 116 K HN 0.295 nan 8.250 nan 0.000 0.498 117 Y N -1.121 119.168 120.300 -0.019 0.000 4.899 117 Y HA -0.229 4.321 4.550 0.000 0.000 0.241 117 Y C 1.028 176.920 175.900 -0.014 0.000 0.976 117 Y CA 0.985 59.081 58.100 -0.008 0.000 1.952 117 Y CB -2.603 35.857 38.460 -0.002 0.000 1.496 117 Y HN 1.044 nan 8.280 nan 0.000 0.545 118 G N 1.141 110.004 108.800 0.105 0.000 2.410 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.286 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.286 118 G C 0.185 175.112 174.900 0.044 0.000 0.884 118 G CA 1.027 46.152 45.100 0.041 0.000 1.130 118 G HN 0.552 nan 8.290 nan 0.000 0.492 119 T N 2.077 116.666 114.554 0.059 0.000 2.767 119 T HA 0.383 4.733 4.350 0.000 0.000 0.288 119 T C 0.711 175.423 174.700 0.020 0.000 0.963 119 T CA -0.730 61.394 62.100 0.040 0.000 1.019 119 T CB 1.226 70.120 68.868 0.043 0.000 0.923 119 T HN 0.251 nan 8.240 nan 0.000 0.468 120 K N 2.351 122.760 120.400 0.014 0.000 2.469 120 K HA 0.055 4.375 4.320 0.000 0.000 0.274 120 K C 0.432 177.034 176.600 0.004 0.000 0.983 120 K CA -0.320 55.972 56.287 0.007 0.000 0.974 120 K CB 0.430 32.934 32.500 0.007 0.000 0.913 120 K HN 0.405 nan 8.250 nan 0.000 0.493 121 K N 4.449 124.850 120.400 0.001 0.000 2.447 121 K HA 0.039 4.359 4.320 0.000 0.000 0.281 121 K C -2.095 174.504 176.600 -0.001 0.000 1.031 121 K CA -0.920 55.366 56.287 -0.002 0.000 1.019 121 K CB 0.009 32.507 32.500 -0.003 0.000 0.918 121 K HN 0.325 nan 8.250 nan 0.000 0.476 122 P HA 0.085 nan 4.420 nan 0.000 0.275 122 P C -1.110 176.189 177.300 -0.001 0.000 1.227 122 P CA -0.491 62.608 63.100 -0.001 0.000 0.781 122 P CB 0.968 32.666 31.700 -0.002 0.000 0.906 123 K N 2.302 122.702 120.400 -0.000 0.000 2.414 123 K HA -0.037 4.283 4.320 0.000 0.000 0.272 123 K C 0.541 177.140 176.600 -0.001 0.000 0.993 123 K CA 0.512 56.799 56.287 -0.000 0.000 0.964 123 K CB -0.052 32.448 32.500 0.001 0.000 0.925 123 K HN 0.269 nan 8.250 nan 0.000 0.487 124 E N 3.047 123.246 120.200 -0.002 0.000 3.259 124 E HA 0.067 4.417 4.350 0.000 0.000 0.307 124 E C -0.714 175.885 176.600 -0.002 0.000 1.375 124 E CA 0.946 57.345 56.400 -0.002 0.000 1.472 124 E CB -1.306 28.393 29.700 -0.002 0.000 1.174 124 E HN 0.739 nan 8.360 nan 0.000 0.473 125 A N 0.262 123.081 122.820 -0.001 0.000 1.614 125 A HA 0.084 4.404 4.320 0.000 0.000 0.247 125 A C 0.090 177.674 177.584 -0.000 0.000 1.191 125 A CA 0.514 52.551 52.037 -0.001 0.000 0.602 125 A CB -1.361 17.638 19.000 -0.001 0.000 1.425 125 A HN 0.756 nan 8.150 nan 0.000 0.217 126 A N 0.000 122.820 122.820 0.000 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486