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 2ji1_1_C DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 0.000 177.345 177.300 0.074 0.000 1.155 2 P CA 0.000 63.143 63.100 0.071 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 3 E N 0.166 120.437 120.200 0.118 0.000 2.207 3 E HA 0.450 4.800 4.350 0.000 0.000 0.270 3 E C -0.099 176.549 176.600 0.081 0.000 0.927 3 E CA -1.025 55.420 56.400 0.076 0.000 0.799 3 E CB 2.388 32.126 29.700 0.062 0.000 1.172 3 E HN 0.319 nan 8.360 nan 0.000 0.404 4 R N 2.585 123.115 120.500 0.050 0.000 2.638 4 R HA -0.061 4.279 4.340 0.000 0.000 0.268 4 R C 0.247 176.578 176.300 0.051 0.000 1.006 4 R CA 0.800 56.926 56.100 0.044 0.000 1.088 4 R CB -0.000 30.315 30.300 0.026 0.000 0.950 4 R HN 0.799 nan 8.270 nan 0.000 0.419 5 L N -0.257 120.999 121.223 0.055 0.000 3.803 5 L HA -0.298 4.042 4.340 0.000 0.000 0.407 5 L C 0.030 176.956 176.870 0.092 0.000 0.735 5 L CA 0.874 55.751 54.840 0.061 0.000 2.621 5 L CB -1.299 40.786 42.059 0.043 0.000 1.075 5 L HN 0.763 nan 8.230 nan 0.000 0.644 6 Q N 0.853 120.716 119.800 0.106 0.000 2.421 6 Q HA 0.438 4.778 4.340 0.000 0.000 0.255 6 Q C -0.181 175.876 176.000 0.095 0.000 1.013 6 Q CA 0.002 55.859 55.803 0.090 0.000 0.895 6 Q CB 1.987 30.803 28.738 0.130 0.000 1.271 6 Q HN 0.079 nan 8.270 nan 0.000 0.460 7 V N 2.833 122.733 119.914 -0.024 0.000 2.448 7 V HA 0.354 4.474 4.120 0.000 0.000 0.295 7 V C -1.199 174.782 176.094 -0.188 0.000 1.025 7 V CA -0.653 61.622 62.300 -0.042 0.000 0.859 7 V CB 0.755 32.492 31.823 -0.143 0.000 0.988 7 V HN 0.593 nan 8.190 nan 0.000 0.431 8 Y N 3.128 123.419 120.300 -0.015 0.000 2.446 8 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 8 Y C 0.102 175.996 175.900 -0.011 0.000 0.984 8 Y CA -0.754 57.345 58.100 -0.001 0.000 1.058 8 Y CB 2.066 40.526 38.460 -0.001 0.000 1.220 8 Y HN 0.495 nan 8.280 nan 0.000 0.455 9 K N 1.838 122.327 120.400 0.148 0.000 2.371 9 K HA 0.594 4.914 4.320 0.000 0.000 0.251 9 K C -1.582 175.078 176.600 0.101 0.000 0.934 9 K CA -0.694 55.652 56.287 0.098 0.000 0.798 9 K CB 1.688 34.240 32.500 0.086 0.000 1.204 9 K HN 0.825 nan 8.250 nan 0.000 0.427 10 C N 4.676 124.021 119.300 0.075 0.000 2.281 10 C HA 0.281 4.741 4.460 0.000 0.000 0.336 10 C C 1.003 176.028 174.990 0.058 0.000 1.217 10 C CA -0.252 58.802 59.018 0.061 0.000 1.730 10 C CB -0.665 27.101 27.740 0.043 0.000 2.338 10 C HN 1.019 nan 8.230 nan 0.000 0.521 11 E N 2.757 122.991 120.200 0.056 0.000 2.409 11 E HA -0.099 4.252 4.350 0.000 0.000 0.198 11 E C 1.596 178.220 176.600 0.041 0.000 1.024 11 E CA 0.750 57.180 56.400 0.050 0.000 0.861 11 E CB 0.318 30.044 29.700 0.044 0.000 0.788 11 E HN 0.799 nan 8.360 nan 0.000 0.521 12 V N 0.497 120.433 119.914 0.036 0.000 2.341 12 V HA -0.175 3.945 4.120 0.000 0.000 0.240 12 V C 2.397 178.509 176.094 0.031 0.000 1.035 12 V CA 1.640 63.958 62.300 0.030 0.000 1.033 12 V CB -0.061 31.777 31.823 0.024 0.000 0.678 12 V HN 0.580 nan 8.190 nan 0.000 0.464 13 C N -0.225 119.093 119.300 0.031 0.000 2.780 13 C HA 0.631 5.091 4.460 0.000 0.000 0.267 13 C C 1.911 176.924 174.990 0.039 0.000 1.266 13 C CA -0.005 59.032 59.018 0.031 0.000 1.709 13 C CB -0.215 27.539 27.740 0.024 0.000 1.975 13 C HN 0.965 nan 8.230 nan 0.000 0.582 14 G N 1.410 110.238 108.800 0.047 0.000 2.175 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 14 G C -0.352 174.580 174.900 0.053 0.000 0.982 14 G CA 0.116 45.252 45.100 0.059 0.000 0.641 14 G HN 0.564 nan 8.290 nan 0.000 0.527 15 N N 0.404 119.127 118.700 0.039 0.000 2.458 15 N HA 0.433 5.173 4.740 0.000 0.000 0.258 15 N C 0.276 175.805 175.510 0.031 0.000 1.219 15 N CA 0.608 53.675 53.050 0.028 0.000 0.902 15 N CB 0.518 39.016 38.487 0.018 0.000 1.076 15 N HN 0.446 nan 8.380 nan 0.000 0.455 16 I N 1.671 122.250 120.570 0.014 0.000 2.499 16 I HA 0.333 4.503 4.170 0.000 0.000 0.288 16 I C -0.216 175.883 176.117 -0.030 0.000 1.048 16 I CA -1.029 60.268 61.300 -0.004 0.000 1.062 16 I CB 1.855 39.836 38.000 -0.032 0.000 1.238 16 I HN 0.147 nan 8.210 nan 0.000 0.426 17 V N 2.539 122.451 119.914 -0.003 0.000 3.040 17 V HA 0.718 4.838 4.120 0.000 0.000 0.312 17 V C -0.894 175.204 176.094 0.008 0.000 1.115 17 V CA -0.679 61.610 62.300 -0.017 0.000 0.998 17 V CB 2.066 33.891 31.823 0.003 0.000 1.042 17 V HN 0.862 nan 8.190 nan 0.000 0.433 18 E N 1.707 121.892 120.200 -0.026 0.000 2.199 18 E HA 0.703 5.053 4.350 0.000 0.000 0.269 18 E C -1.148 175.471 176.600 0.031 0.000 0.899 18 E CA -1.011 55.389 56.400 0.001 0.000 0.772 18 E CB 2.183 31.840 29.700 -0.071 0.000 1.155 18 E HN 0.558 nan 8.360 nan 0.000 0.408 19 V N 4.831 124.793 119.914 0.080 0.000 2.508 19 V HA 0.006 4.126 4.120 0.000 0.000 0.281 19 V C 0.952 177.064 176.094 0.031 0.000 1.041 19 V CA 0.010 62.345 62.300 0.058 0.000 1.016 19 V CB 0.447 32.330 31.823 0.099 0.000 0.984 19 V HN 0.806 nan 8.190 nan 0.000 0.478 20 L N 3.069 124.298 121.223 0.011 0.000 2.316 20 L HA 0.293 4.633 4.340 0.000 0.000 0.207 20 L C 0.766 177.640 176.870 0.007 0.000 1.070 20 L CA 0.534 55.378 54.840 0.006 0.000 0.820 20 L CB 0.150 42.208 42.059 -0.002 0.000 0.992 20 L HN 0.706 nan 8.230 nan 0.000 0.466 21 N N -0.367 118.335 118.700 0.003 0.000 2.371 21 N HA 0.408 5.148 4.740 0.000 0.000 0.291 21 N C -0.172 175.338 175.510 -0.000 0.000 1.053 21 N CA -0.242 52.809 53.050 0.001 0.000 0.870 21 N CB 1.768 40.252 38.487 -0.004 0.000 1.503 21 N HN 0.058 nan 8.380 nan 0.000 0.485 22 G N 0.694 109.497 108.800 0.005 0.000 2.651 22 G HA2 0.574 4.534 3.960 0.000 0.000 0.260 22 G HA3 0.574 4.534 3.960 0.000 0.000 0.260 22 G C -0.014 174.882 174.900 -0.007 0.000 1.216 22 G CA 0.150 45.253 45.100 0.005 0.000 0.913 22 G HN 0.744 nan 8.290 nan 0.000 0.535 23 G N -1.633 107.160 108.800 -0.011 0.000 2.441 23 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 23 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 23 G C 0.477 175.366 174.900 -0.018 0.000 1.393 23 G CA -0.057 45.033 45.100 -0.017 0.000 0.796 23 G HN 1.158 nan 8.290 nan 0.000 0.494 24 I N -1.400 119.158 120.570 -0.019 0.000 3.427 24 I HA 0.403 4.573 4.170 0.000 0.000 0.288 24 I C 1.093 177.195 176.117 -0.026 0.000 1.249 24 I CA 0.360 61.650 61.300 -0.016 0.000 1.421 24 I CB 0.054 38.047 38.000 -0.011 0.000 1.086 24 I HN 0.525 nan 8.210 nan 0.000 0.448 25 G N 2.208 110.986 108.800 -0.038 0.000 2.491 25 G HA2 0.097 4.057 3.960 0.000 0.000 0.242 25 G HA3 0.097 4.057 3.960 0.000 0.000 0.242 25 G C -0.644 174.212 174.900 -0.073 0.000 1.266 25 G CA -0.264 44.807 45.100 -0.048 0.000 0.844 25 G HN 0.490 nan 8.290 nan 0.000 0.571 26 E N 1.477 121.637 120.200 -0.066 0.000 2.229 26 E HA 0.224 4.574 4.350 0.000 0.000 0.283 26 E C 0.023 176.551 176.600 -0.119 0.000 1.030 26 E CA -0.521 55.827 56.400 -0.087 0.000 0.836 26 E CB 0.547 30.221 29.700 -0.044 0.000 1.068 26 E HN 0.312 nan 8.360 nan 0.000 0.401 27 L N 4.571 125.668 121.223 -0.210 0.000 2.410 27 L HA 0.226 4.566 4.340 0.000 0.000 0.273 27 L C -0.417 176.386 176.870 -0.112 0.000 1.144 27 L CA -0.385 54.330 54.840 -0.207 0.000 0.863 27 L CB 0.855 42.684 42.059 -0.384 0.000 1.140 27 L HN 0.357 nan 8.230 nan 0.000 0.463 28 V N 2.381 122.253 119.914 -0.069 0.000 2.914 28 V HA 0.568 4.688 4.120 0.000 0.000 0.314 28 V C -0.616 175.466 176.094 -0.021 0.000 1.084 28 V CA -0.623 61.658 62.300 -0.032 0.000 0.963 28 V CB 2.332 34.140 31.823 -0.025 0.000 1.025 28 V HN 0.911 nan 8.190 nan 0.000 0.432 29 C N 2.602 121.900 119.300 -0.004 0.000 3.113 29 C HA 0.506 4.966 4.460 0.000 0.000 0.376 29 C C 0.524 175.519 174.990 0.009 0.000 1.077 29 C CA -0.415 58.604 59.018 0.002 0.000 1.253 29 C CB 0.157 27.902 27.740 0.008 0.000 1.637 29 C HN 1.226 nan 8.230 nan 0.000 0.535 30 C N 5.483 124.787 119.300 0.007 0.000 4.235 30 C HA -0.126 4.334 4.460 0.000 0.000 0.301 30 C C 0.874 175.869 174.990 0.008 0.000 1.409 30 C CA 1.303 60.326 59.018 0.009 0.000 2.024 30 C CB -2.703 25.046 27.740 0.014 0.000 1.286 30 C HN 1.100 nan 8.230 nan 0.000 0.746 31 N N -0.912 117.791 118.700 0.005 0.000 2.741 31 N HA -0.219 4.521 4.740 0.000 0.000 0.251 31 N C -0.079 175.435 175.510 0.007 0.000 1.112 31 N CA 2.025 55.077 53.050 0.004 0.000 0.750 31 N CB -0.743 37.746 38.487 0.005 0.000 1.119 31 N HN 1.083 nan 8.380 nan 0.000 0.561 32 Q N -1.407 118.399 119.800 0.010 0.000 2.482 32 Q HA 0.474 4.814 4.340 0.000 0.000 0.286 32 Q C -1.775 174.236 176.000 0.019 0.000 1.007 32 Q CA -0.963 54.849 55.803 0.015 0.000 0.801 32 Q CB 1.312 30.062 28.738 0.019 0.000 1.455 32 Q HN -0.153 nan 8.270 nan 0.000 0.398 33 D N 2.170 122.584 120.400 0.024 0.000 2.493 33 D HA 0.082 4.722 4.640 0.000 0.000 0.240 33 D C 0.001 176.337 176.300 0.060 0.000 1.142 33 D CA 0.793 54.814 54.000 0.034 0.000 0.872 33 D CB 0.486 41.313 40.800 0.045 0.000 1.173 33 D HN 0.444 nan 8.370 nan 0.000 0.467 34 M N 1.460 121.104 119.600 0.072 0.000 2.243 34 M HA 0.042 4.522 4.480 0.000 0.000 0.341 34 M C 0.768 177.210 176.300 0.236 0.000 1.130 34 M CA 0.106 55.487 55.300 0.135 0.000 1.162 34 M CB 0.746 33.422 32.600 0.127 0.000 1.497 34 M HN 0.091 nan 8.290 nan 0.000 0.456 35 K N 2.830 123.342 120.400 0.187 0.000 2.258 35 K HA 0.282 4.602 4.320 0.000 0.000 0.284 35 K C -1.048 175.572 176.600 0.032 0.000 1.051 35 K CA -0.705 55.657 56.287 0.125 0.000 0.923 35 K CB 0.791 33.331 32.500 0.066 0.000 1.046 35 K HN 0.502 nan 8.250 nan 0.000 0.474 36 L N 5.559 126.715 121.223 -0.110 0.000 2.418 36 L HA 0.147 4.488 4.340 0.000 0.000 0.274 36 L C -0.516 176.214 176.870 -0.235 0.000 1.135 36 L CA 0.447 54.984 54.840 -0.506 0.000 0.870 36 L CB 0.537 42.354 42.059 -0.403 0.000 1.154 36 L HN 0.661 nan 8.230 nan 0.000 0.462 37 M N 4.574 124.052 119.600 -0.204 0.000 2.923 37 M HA 0.216 4.696 4.480 0.000 0.000 0.311 37 M C 0.189 176.509 176.300 0.034 0.000 1.376 37 M CA 0.197 55.486 55.300 -0.018 0.000 1.468 37 M CB -0.742 31.907 32.600 0.081 0.000 1.151 37 M HN 0.579 nan 8.290 nan 0.000 0.517 38 S N 2.063 117.728 115.700 -0.059 0.000 2.531 38 S HA 0.169 4.639 4.470 0.000 0.000 0.279 38 S C 0.314 174.810 174.600 -0.174 0.000 1.305 38 S CA -0.457 57.685 58.200 -0.096 0.000 1.058 38 S CB 0.407 63.537 63.200 -0.116 0.000 0.899 38 S HN 0.475 nan 8.310 nan 0.000 0.493 39 E N 2.660 122.715 120.200 -0.241 0.000 2.413 39 E HA 0.108 4.458 4.350 0.000 0.000 0.263 39 E C 0.248 176.545 176.600 -0.505 0.000 1.015 39 E CA -0.020 56.129 56.400 -0.418 0.000 0.916 39 E CB 0.033 29.479 29.700 -0.424 0.000 0.947 39 E HN 0.517 nan 8.360 nan 0.000 0.440 40 N N 0.611 118.759 118.700 -0.919 0.000 2.735 40 N HA -0.198 4.542 4.740 0.000 0.000 0.248 40 N C 0.185 175.268 175.510 -0.712 0.000 1.083 40 N CA 1.429 53.823 53.050 -1.093 0.000 0.703 40 N CB -1.797 36.440 38.487 -0.418 0.000 1.005 40 N HN 0.684 nan 8.380 nan 0.000 0.550 41 T N -5.756 108.409 114.554 -0.647 0.000 3.000 41 T HA 0.247 4.597 4.350 0.000 0.000 0.248 41 T C 0.724 175.283 174.700 -0.234 0.000 1.034 41 T CA 0.106 62.008 62.100 -0.329 0.000 1.060 41 T CB 0.286 69.018 68.868 -0.227 0.000 0.983 41 T HN -0.001 nan 8.240 nan 0.000 0.482 42 V N 3.405 123.152 119.914 -0.278 0.000 2.740 42 V HA 0.229 4.349 4.120 0.000 0.000 0.303 42 V C 0.351 176.510 176.094 0.108 0.000 1.054 42 V CA -0.484 61.794 62.300 -0.038 0.000 1.106 42 V CB 0.805 32.663 31.823 0.059 0.000 0.957 42 V HN 0.448 nan 8.190 nan 0.000 0.486 43 D N 3.761 124.218 120.400 0.095 0.000 2.435 43 D HA 0.498 5.138 4.640 0.000 0.000 0.230 43 D C -0.014 176.345 176.300 0.099 0.000 1.215 43 D CA 0.349 54.411 54.000 0.103 0.000 0.947 43 D CB 0.232 41.066 40.800 0.056 0.000 1.048 43 D HN 0.784 nan 8.370 nan 0.000 0.512 44 A N 2.222 125.108 122.820 0.109 0.000 2.564 44 A HA 0.792 5.112 4.320 0.000 0.000 0.288 44 A C -0.687 176.814 177.584 -0.138 0.000 1.164 44 A CA -0.509 51.448 52.037 -0.133 0.000 0.712 44 A CB 1.003 19.704 19.000 -0.498 0.000 1.303 44 A HN 0.521 nan 8.150 nan 0.000 0.418 45 A N 0.576 123.298 122.820 -0.163 0.000 2.505 45 A HA 0.336 4.656 4.320 0.000 0.000 0.271 45 A C 0.821 178.314 177.584 -0.151 0.000 1.112 45 A CA 0.219 52.197 52.037 -0.099 0.000 0.781 45 A CB -0.419 18.529 19.000 -0.086 0.000 1.059 45 A HN 0.746 nan 8.150 nan 0.000 0.508 46 K N 1.605 121.913 120.400 -0.154 0.000 2.211 46 K HA -0.134 4.186 4.320 0.000 0.000 0.203 46 K C 1.620 178.119 176.600 -0.168 0.000 1.050 46 K CA 1.391 57.556 56.287 -0.204 0.000 0.945 46 K CB 0.156 32.647 32.500 -0.015 0.000 0.732 46 K HN 0.906 nan 8.250 nan 0.000 0.451 47 E N 1.574 121.703 120.200 -0.119 0.000 2.418 47 E HA -0.160 4.190 4.350 0.000 0.000 0.197 47 E C 0.882 177.394 176.600 -0.147 0.000 1.026 47 E CA 1.168 57.505 56.400 -0.104 0.000 0.862 47 E CB 0.102 29.758 29.700 -0.073 0.000 0.799 47 E HN 0.245 nan 8.360 nan 0.000 0.518 48 K N -0.881 119.390 120.400 -0.216 0.000 2.360 48 K HA 0.162 4.482 4.320 0.000 0.000 0.196 48 K C 0.944 177.236 176.600 -0.514 0.000 1.049 48 K CA 0.257 56.356 56.287 -0.313 0.000 1.049 48 K CB 0.372 32.653 32.500 -0.366 0.000 0.881 48 K HN 0.172 nan 8.250 nan 0.000 0.542 49 H N -0.839 117.957 119.070 -0.456 0.000 2.800 49 H HA 0.153 4.710 4.556 0.000 0.000 0.257 49 H C 0.001 175.024 175.328 -0.508 0.000 0.967 49 H CA -0.220 55.390 56.048 -0.730 0.000 1.192 49 H CB 0.786 29.530 29.762 -1.698 0.000 1.441 49 H HN -0.215 nan 8.280 nan 0.000 0.461 50 V N 4.393 124.163 119.914 -0.240 0.000 2.529 50 V HA 0.073 4.193 4.120 0.000 0.000 0.292 50 V C -2.060 174.037 176.094 0.006 0.000 1.028 50 V CA -1.401 60.915 62.300 0.027 0.000 1.074 50 V CB 0.716 32.580 31.823 0.068 0.000 0.958 50 V HN 0.116 nan 8.190 nan 0.000 0.481 51 P HA 0.134 nan 4.420 nan 0.000 0.268 51 P C -0.714 176.602 177.300 0.026 0.000 1.205 51 P CA 0.015 63.136 63.100 0.034 0.000 0.771 51 P CB 0.550 32.284 31.700 0.057 0.000 0.858 52 V N 5.324 125.253 119.914 0.025 0.000 2.357 52 V HA 0.322 4.442 4.120 0.000 0.000 0.284 52 V C 0.308 176.432 176.094 0.050 0.000 1.018 52 V CA -0.396 61.920 62.300 0.028 0.000 0.841 52 V CB 0.922 32.755 31.823 0.017 0.000 0.991 52 V HN 0.383 nan 8.190 nan 0.000 0.437 53 I N 4.512 125.112 120.570 0.050 0.000 2.331 53 I HA 0.466 4.636 4.170 0.000 0.000 0.292 53 I C 0.147 176.338 176.117 0.123 0.000 0.998 53 I CA -0.133 61.215 61.300 0.081 0.000 1.267 53 I CB 1.319 39.325 38.000 0.011 0.000 1.386 53 I HN 0.663 nan 8.210 nan 0.000 0.476 54 E N 7.242 127.548 120.200 0.176 0.000 2.216 54 E HA 0.243 4.593 4.350 0.000 0.000 0.260 54 E C -0.856 175.866 176.600 0.204 0.000 0.880 54 E CA -0.885 55.607 56.400 0.155 0.000 0.765 54 E CB 1.365 31.120 29.700 0.091 0.000 1.174 54 E HN 0.433 nan 8.360 nan 0.000 0.417 55 K N 5.792 126.297 120.400 0.176 0.000 2.412 55 K HA 0.207 4.527 4.320 0.000 0.000 0.281 55 K C 0.017 176.563 176.600 -0.091 0.000 1.027 55 K CA -0.055 56.214 56.287 -0.030 0.000 0.989 55 K CB 0.342 32.822 32.500 -0.033 0.000 0.935 55 K HN 0.560 nan 8.250 nan 0.000 0.475 56 I N -0.846 119.618 120.570 -0.177 0.000 3.445 56 I HA 0.373 4.543 4.170 0.000 0.000 0.303 56 I C -0.489 175.553 176.117 -0.126 0.000 1.129 56 I CA -1.218 60.021 61.300 -0.101 0.000 0.989 56 I CB 1.262 39.234 38.000 -0.047 0.000 1.314 56 I HN 0.401 nan 8.210 nan 0.000 0.488 57 D N 1.674 122.031 120.400 -0.072 0.000 2.359 57 D HA 0.292 4.932 4.640 0.000 0.000 0.273 57 D C 1.000 177.264 176.300 -0.060 0.000 1.362 57 D CA 1.632 55.596 54.000 -0.060 0.000 1.010 57 D CB -0.261 40.519 40.800 -0.034 0.000 1.090 57 D HN 0.985 nan 8.370 nan 0.000 0.521 58 G N 2.082 110.832 108.800 -0.082 0.000 2.141 58 G HA2 -0.045 3.915 3.960 0.000 0.000 0.242 58 G HA3 -0.045 3.915 3.960 0.000 0.000 0.242 58 G C 0.651 175.508 174.900 -0.073 0.000 0.982 58 G CA 0.045 45.109 45.100 -0.061 0.000 0.662 58 G HN 1.129 nan 8.290 nan 0.000 0.527 59 G N -1.540 107.157 108.800 -0.172 0.000 2.485 59 G HA2 0.608 4.568 3.960 0.000 0.000 0.182 59 G HA3 0.608 4.568 3.960 0.000 0.000 0.182 59 G C -1.557 173.082 174.900 -0.435 0.000 1.172 59 G CA -0.073 44.923 45.100 -0.172 0.000 0.996 59 G HN 0.776 nan 8.290 nan 0.000 0.496 60 Y N 0.065 120.440 120.300 0.125 0.000 2.534 60 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 60 Y C -0.048 175.944 175.900 0.152 0.000 1.031 60 Y CA -0.818 57.360 58.100 0.130 0.000 1.022 60 Y CB 2.673 41.218 38.460 0.141 0.000 1.292 60 Y HN 0.515 nan 8.280 nan 0.000 0.459 61 K N 2.439 122.998 120.400 0.265 0.000 2.274 61 K HA 0.772 5.092 4.320 0.000 0.000 0.262 61 K C -1.930 174.782 176.600 0.187 0.000 0.961 61 K CA -0.532 55.851 56.287 0.159 0.000 0.833 61 K CB 1.185 33.734 32.500 0.083 0.000 1.102 61 K HN 0.541 nan 8.250 nan 0.000 0.436 62 V N 5.233 125.256 119.914 0.182 0.000 2.448 62 V HA 0.401 4.521 4.120 0.000 0.000 0.295 62 V C -0.693 175.463 176.094 0.103 0.000 1.025 62 V CA -0.783 61.621 62.300 0.174 0.000 0.859 62 V CB 1.509 33.503 31.823 0.285 0.000 0.988 62 V HN 0.866 nan 8.190 nan 0.000 0.431 63 K N 3.043 123.483 120.400 0.067 0.000 2.385 63 K HA 0.892 5.212 4.320 0.000 0.000 0.248 63 K C -1.760 174.844 176.600 0.006 0.000 0.955 63 K CA -0.903 55.402 56.287 0.031 0.000 0.816 63 K CB 2.662 35.173 32.500 0.017 0.000 1.250 63 K HN 0.267 nan 8.250 nan 0.000 0.434 64 V N 1.793 121.693 119.914 -0.023 0.000 2.357 64 V HA 0.482 4.602 4.120 0.000 0.000 0.281 64 V C 0.032 176.078 176.094 -0.080 0.000 1.015 64 V CA -0.240 62.015 62.300 -0.073 0.000 0.827 64 V CB 0.667 32.415 31.823 -0.125 0.000 1.018 64 V HN 1.075 nan 8.190 nan 0.000 0.432 65 G N 2.685 111.429 108.800 -0.093 0.000 3.340 65 G HA2 0.577 4.537 3.960 0.000 0.000 0.176 65 G HA3 0.577 4.537 3.960 0.000 0.000 0.176 65 G C 1.073 175.938 174.900 -0.059 0.000 1.103 65 G CA 0.368 45.416 45.100 -0.087 0.000 0.779 65 G HN 0.661 nan 8.290 nan 0.000 0.673 66 A N -1.167 121.618 122.820 -0.058 0.000 1.978 66 A HA 0.321 4.642 4.320 0.000 0.000 0.220 66 A C 0.799 178.356 177.584 -0.045 0.000 1.170 66 A CA 1.374 53.387 52.037 -0.040 0.000 0.636 66 A CB -0.464 18.514 19.000 -0.037 0.000 0.810 66 A HN 0.600 nan 8.150 nan 0.000 0.448 67 V N -0.143 119.732 119.914 -0.066 0.000 2.448 67 V HA 0.573 4.693 4.120 0.000 0.000 0.295 67 V C 0.482 176.528 176.094 -0.080 0.000 1.025 67 V CA -0.857 61.401 62.300 -0.069 0.000 0.859 67 V CB 1.056 32.831 31.823 -0.080 0.000 0.988 67 V HN 0.514 nan 8.190 nan 0.000 0.431 68 A N 4.078 126.860 122.820 -0.062 0.000 2.566 68 A HA 0.099 4.419 4.320 0.000 0.000 0.245 68 A C 0.316 177.851 177.584 -0.081 0.000 1.056 68 A CA 0.319 52.323 52.037 -0.054 0.000 0.757 68 A CB -0.368 18.608 19.000 -0.039 0.000 0.979 68 A HN 0.941 nan 8.150 nan 0.000 0.508 69 H N 3.306 122.264 119.070 -0.186 0.000 2.629 69 H HA 0.316 4.872 4.556 0.000 0.000 0.357 69 H C -2.410 172.794 175.328 -0.206 0.000 1.121 69 H CA -1.606 54.285 56.048 -0.263 0.000 1.406 69 H CB 0.784 30.321 29.762 -0.375 0.000 1.456 69 H HN 0.361 nan 8.280 nan 0.000 0.579 70 P HA 0.010 nan 4.420 nan 0.000 0.268 70 P C -0.103 177.200 177.300 0.005 0.000 1.208 70 P CA 0.118 63.066 63.100 -0.253 0.000 0.777 70 P CB 0.495 31.973 31.700 -0.370 0.000 0.875 71 M N 1.277 120.896 119.600 0.031 0.000 3.124 71 M HA 0.218 4.698 4.480 0.000 0.000 0.298 71 M C -0.352 175.975 176.300 0.045 0.000 1.403 71 M CA -0.261 55.100 55.300 0.101 0.000 0.651 71 M CB 0.245 32.890 32.600 0.076 0.000 1.412 71 M HN 0.252 nan 8.290 nan 0.000 0.477 72 E N 0.822 121.067 120.200 0.075 0.000 2.283 72 E HA 0.212 4.562 4.350 0.000 0.000 0.267 72 E C 0.856 177.462 176.600 0.010 0.000 1.045 72 E CA -0.312 56.117 56.400 0.048 0.000 0.884 72 E CB 1.342 31.100 29.700 0.097 0.000 1.106 72 E HN 0.234 nan 8.360 nan 0.000 0.408 73 E N 1.161 121.334 120.200 -0.045 0.000 2.187 73 E HA -0.204 4.146 4.350 0.000 0.000 0.199 73 E C 0.738 177.359 176.600 0.034 0.000 1.004 73 E CA 1.360 57.704 56.400 -0.094 0.000 0.813 73 E CB 0.204 29.879 29.700 -0.042 0.000 0.736 73 E HN 0.268 nan 8.360 nan 0.000 0.468 74 K N -0.451 120.036 120.400 0.146 0.000 2.374 74 K HA 0.095 4.415 4.320 0.000 0.000 0.202 74 K C 0.190 176.996 176.600 0.344 0.000 1.040 74 K CA -0.019 56.402 56.287 0.223 0.000 1.085 74 K CB 0.800 33.380 32.500 0.133 0.000 0.873 74 K HN 0.219 nan 8.250 nan 0.000 0.539 75 H N 0.215 119.459 119.070 0.289 0.000 3.275 75 H HA 0.188 4.744 4.556 0.000 0.000 0.326 75 H C -1.794 173.793 175.328 0.432 0.000 1.096 75 H CA -0.695 55.522 56.048 0.282 0.000 1.579 75 H CB 0.711 30.577 29.762 0.174 0.000 1.834 75 H HN -0.003 nan 8.280 nan 0.000 0.510 76 Y N 2.718 123.081 120.300 0.104 0.000 2.689 76 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 76 Y C -1.887 173.968 175.900 -0.075 0.000 1.208 76 Y CA -1.769 56.333 58.100 0.003 0.000 1.055 76 Y CB 0.588 39.072 38.460 0.040 0.000 1.304 76 Y HN 0.182 nan 8.280 nan 0.000 0.455 77 I N 3.309 123.773 120.570 -0.177 0.000 2.379 77 I HA 0.165 4.335 4.170 0.000 0.000 0.290 77 I C 0.921 176.917 176.117 -0.202 0.000 1.063 77 I CA 0.148 61.258 61.300 -0.316 0.000 1.351 77 I CB 0.927 38.775 38.000 -0.254 0.000 1.410 77 I HN 0.875 nan 8.210 nan 0.000 0.505 78 Q N 5.062 124.648 119.800 -0.357 0.000 2.172 78 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 78 Q C -0.500 175.728 176.000 0.380 0.000 0.964 78 Q CA 1.319 57.095 55.803 -0.045 0.000 0.855 78 Q CB 0.258 28.991 28.738 -0.008 0.000 0.918 78 Q HN 0.796 nan 8.270 nan 0.000 0.444 79 W N -1.530 119.846 121.300 0.126 0.000 3.161 79 W HA 0.608 5.268 4.660 0.000 0.000 0.314 79 W C -2.073 174.477 176.519 0.051 0.000 1.245 79 W CA -0.951 56.413 57.345 0.032 0.000 1.191 79 W CB 0.395 29.728 29.460 -0.211 0.000 1.392 79 W HN -0.301 nan 8.180 nan 0.000 0.568 80 I N 2.107 122.886 120.570 0.348 0.000 2.498 80 I HA 0.368 4.538 4.170 0.000 0.000 0.290 80 I C -0.610 175.759 176.117 0.420 0.000 1.032 80 I CA -0.975 60.525 61.300 0.332 0.000 1.073 80 I CB 2.124 40.307 38.000 0.306 0.000 1.251 80 I HN 0.610 nan 8.210 nan 0.000 0.426 81 E N 5.851 126.232 120.200 0.302 0.000 2.248 81 E HA 0.520 4.870 4.350 0.000 0.000 0.267 81 E C -1.901 174.596 176.600 -0.172 0.000 0.877 81 E CA -0.861 55.594 56.400 0.092 0.000 0.759 81 E CB 2.651 32.454 29.700 0.170 0.000 1.182 81 E HN 0.388 nan 8.360 nan 0.000 0.418 82 L N 5.566 126.470 121.223 -0.532 0.000 2.333 82 L HA 0.456 4.796 4.340 0.000 0.000 0.280 82 L C -1.627 175.012 176.870 -0.384 0.000 1.004 82 L CA -0.435 54.038 54.840 -0.612 0.000 0.820 82 L CB 1.218 42.567 42.059 -1.182 0.000 1.247 82 L HN 0.530 nan 8.230 nan 0.000 0.416 83 L N 5.550 126.614 121.223 -0.266 0.000 2.305 83 L HA 0.903 5.243 4.340 0.000 0.000 0.284 83 L C -0.345 176.403 176.870 -0.204 0.000 1.013 83 L CA -0.628 54.098 54.840 -0.190 0.000 0.819 83 L CB 1.593 43.584 42.059 -0.114 0.000 1.227 83 L HN 0.762 nan 8.230 nan 0.000 0.417 84 A N 2.419 125.120 122.820 -0.197 0.000 2.429 84 A HA 0.587 4.908 4.320 0.000 0.000 0.289 84 A C -0.330 177.184 177.584 -0.117 0.000 1.043 84 A CA -0.463 51.476 52.037 -0.164 0.000 0.722 84 A CB 0.997 19.882 19.000 -0.193 0.000 1.243 84 A HN 0.861 nan 8.150 nan 0.000 0.415 85 D N 1.070 121.423 120.400 -0.078 0.000 3.845 85 D HA -0.195 4.445 4.640 0.000 0.000 0.144 85 D C -0.208 176.067 176.300 -0.043 0.000 0.889 85 D CA 1.760 55.730 54.000 -0.050 0.000 1.096 85 D CB -0.357 40.418 40.800 -0.041 0.000 0.515 85 D HN 0.633 nan 8.370 nan 0.000 0.525 86 D N 1.833 122.215 120.400 -0.029 0.000 2.491 86 D HA 0.181 4.821 4.640 0.000 0.000 0.228 86 D C -0.219 176.080 176.300 -0.002 0.000 1.183 86 D CA 0.252 54.245 54.000 -0.012 0.000 0.827 86 D CB 0.166 40.968 40.800 0.002 0.000 0.989 86 D HN 0.132 nan 8.370 nan 0.000 0.494 87 K N -0.146 120.232 120.400 -0.036 0.000 2.156 87 K HA 0.469 4.789 4.320 0.000 0.000 0.254 87 K C -0.718 175.862 176.600 -0.032 0.000 0.950 87 K CA -0.577 55.697 56.287 -0.023 0.000 0.849 87 K CB 2.615 34.997 32.500 -0.196 0.000 1.100 87 K HN -0.102 nan 8.250 nan 0.000 0.434 88 C N 4.511 123.881 119.300 0.116 0.000 2.949 88 C HA 0.401 4.861 4.460 0.000 0.000 0.306 88 C C -1.480 173.667 174.990 0.261 0.000 1.045 88 C CA -0.674 58.397 59.018 0.089 0.000 1.414 88 C CB -0.847 26.920 27.740 0.046 0.000 1.854 88 C HN 0.655 nan 8.230 nan 0.000 0.487 89 Y N 3.161 123.379 120.300 -0.138 0.000 2.326 89 Y HA 0.547 5.098 4.550 0.000 0.000 0.337 89 Y C 0.943 176.794 175.900 -0.081 0.000 1.023 89 Y CA -0.412 57.638 58.100 -0.084 0.000 1.143 89 Y CB 1.623 40.040 38.460 -0.071 0.000 1.183 89 Y HN 0.521 nan 8.280 nan 0.000 0.485 90 T N 3.777 118.402 114.554 0.118 0.000 2.841 90 T HA 0.362 4.712 4.350 0.000 0.000 0.283 90 T C -0.839 173.883 174.700 0.036 0.000 1.000 90 T CA -0.833 61.264 62.100 -0.005 0.000 0.977 90 T CB 1.509 70.155 68.868 -0.370 0.000 0.979 90 T HN 0.390 nan 8.240 nan 0.000 0.446 91 Q N 2.783 122.652 119.800 0.116 0.000 2.381 91 Q HA 0.517 4.857 4.340 0.000 0.000 0.263 91 Q C -1.635 174.396 176.000 0.051 0.000 1.030 91 Q CA -0.501 55.361 55.803 0.098 0.000 0.772 91 Q CB 0.182 28.978 28.738 0.096 0.000 1.232 91 Q HN 0.500 nan 8.270 nan 0.000 0.476 92 F N 3.351 123.430 119.950 0.214 0.000 2.399 92 F HA 0.419 4.946 4.527 0.000 0.000 0.342 92 F C 0.124 176.054 175.800 0.216 0.000 1.106 92 F CA -0.135 58.019 58.000 0.257 0.000 1.196 92 F CB 0.616 39.727 39.000 0.186 0.000 1.163 92 F HN 0.437 nan 8.300 nan 0.000 0.547 93 L N 2.194 123.686 121.223 0.448 0.000 2.271 93 L HA 0.643 4.983 4.340 0.000 0.000 0.265 93 L C -0.673 176.416 176.870 0.365 0.000 1.013 93 L CA -1.152 53.883 54.840 0.324 0.000 0.820 93 L CB 2.182 44.400 42.059 0.265 0.000 1.352 93 L HN 0.495 nan 8.230 nan 0.000 0.443 94 K N 0.278 120.815 120.400 0.229 0.000 2.477 94 K HA 0.490 4.810 4.320 0.000 0.000 0.255 94 K C -2.687 173.875 176.600 -0.064 0.000 0.952 94 K CA -1.851 54.483 56.287 0.079 0.000 0.826 94 K CB 2.127 34.648 32.500 0.033 0.000 1.331 94 K HN 0.165 nan 8.250 nan 0.000 0.437 95 P HA -0.040 nan 4.420 nan 0.000 0.267 95 P C 0.547 177.784 177.300 -0.105 0.000 1.200 95 P CA 1.027 63.958 63.100 -0.282 0.000 0.772 95 P CB 0.490 31.949 31.700 -0.403 0.000 0.855 96 G N 0.702 109.472 108.800 -0.049 0.000 2.241 96 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 96 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 96 G C 0.149 175.047 174.900 -0.003 0.000 0.998 96 G CA -0.235 44.850 45.100 -0.024 0.000 0.621 96 G HN 0.576 nan 8.290 nan 0.000 0.519 97 Q N 0.362 120.170 119.800 0.013 0.000 2.185 97 Q HA 0.701 5.041 4.340 0.000 0.000 0.225 97 Q C 0.454 176.472 176.000 0.030 0.000 0.983 97 Q CA -0.179 55.640 55.803 0.026 0.000 0.950 97 Q CB 1.220 29.986 28.738 0.046 0.000 1.176 97 Q HN 0.741 nan 8.270 nan 0.000 0.510 98 A N 2.152 124.986 122.820 0.024 0.000 2.363 98 A HA 0.307 4.628 4.320 0.000 0.000 0.270 98 A C -2.047 175.553 177.584 0.028 0.000 1.121 98 A CA -1.364 50.684 52.037 0.018 0.000 0.800 98 A CB -0.142 18.863 19.000 0.008 0.000 1.052 98 A HN 0.455 nan 8.150 nan 0.000 0.493 99 P HA 0.142 nan 4.420 nan 0.000 0.237 99 P C -0.826 176.481 177.300 0.013 0.000 1.788 99 P CA 0.396 63.508 63.100 0.019 0.000 1.061 99 P CB -0.624 31.080 31.700 0.007 0.000 1.967 100 E N 0.796 121.009 120.200 0.020 0.000 2.416 100 E HA 0.788 5.138 4.350 0.000 0.000 0.280 100 E C -1.908 174.686 176.600 -0.011 0.000 1.055 100 E CA -1.368 55.042 56.400 0.016 0.000 0.825 100 E CB 1.424 31.129 29.700 0.008 0.000 1.312 100 E HN 0.081 nan 8.360 nan 0.000 0.452 101 A N 0.693 123.482 122.820 -0.051 0.000 2.572 101 A HA 0.647 4.967 4.320 0.000 0.000 0.295 101 A C -1.478 175.890 177.584 -0.359 0.000 1.072 101 A CA -0.715 51.179 52.037 -0.238 0.000 0.691 101 A CB 2.041 20.842 19.000 -0.331 0.000 1.291 101 A HN 0.329 nan 8.150 nan 0.000 0.404 102 V N 1.110 120.735 119.914 -0.482 0.000 2.495 102 V HA 0.624 4.744 4.120 0.000 0.000 0.298 102 V C -1.389 174.406 176.094 -0.499 0.000 1.031 102 V CA -0.232 61.874 62.300 -0.324 0.000 0.871 102 V CB 1.089 32.833 31.823 -0.132 0.000 0.988 102 V HN 0.658 nan 8.190 nan 0.000 0.432 103 F N 4.417 124.452 119.950 0.142 0.000 2.477 103 F HA 0.533 5.060 4.527 0.000 0.000 0.335 103 F C 0.062 175.956 175.800 0.157 0.000 1.130 103 F CA -0.682 57.430 58.000 0.186 0.000 0.948 103 F CB 1.571 40.694 39.000 0.206 0.000 1.154 103 F HN 0.187 nan 8.300 nan 0.000 0.439 104 L N 5.818 127.225 121.223 0.307 0.000 2.328 104 L HA 0.489 4.829 4.340 0.000 0.000 0.280 104 L C -0.357 176.646 176.870 0.222 0.000 1.111 104 L CA -0.016 54.943 54.840 0.197 0.000 0.909 104 L CB 0.292 42.434 42.059 0.138 0.000 1.277 104 L HN 0.639 nan 8.230 nan 0.000 0.433 105 I N 0.937 121.604 120.570 0.162 0.000 2.969 105 I HA 0.270 4.440 4.170 0.000 0.000 0.307 105 I C -0.822 175.331 176.117 0.061 0.000 1.149 105 I CA -0.372 60.982 61.300 0.090 0.000 1.008 105 I CB 2.965 40.954 38.000 -0.019 0.000 1.232 105 I HN 0.274 nan 8.210 nan 0.000 0.435 106 E N 5.241 125.464 120.200 0.039 0.000 2.489 106 E HA 0.780 5.130 4.350 0.000 0.000 0.232 106 E C -1.442 175.185 176.600 0.046 0.000 0.990 106 E CA -0.210 56.209 56.400 0.032 0.000 0.768 106 E CB 1.059 30.771 29.700 0.020 0.000 1.270 106 E HN 0.827 nan 8.360 nan 0.000 0.423 107 A N 1.950 124.835 122.820 0.109 0.000 2.459 107 A HA 0.825 5.145 4.320 0.000 0.000 0.296 107 A C 0.811 178.502 177.584 0.179 0.000 1.039 107 A CA -0.045 52.050 52.037 0.097 0.000 0.698 107 A CB 1.473 20.495 19.000 0.036 0.000 1.261 107 A HN 0.947 nan 8.150 nan 0.000 0.405 108 A N 1.310 124.194 122.820 0.106 0.000 1.970 108 A HA 0.244 4.564 4.320 0.000 0.000 0.216 108 A C 1.130 178.769 177.584 0.092 0.000 1.170 108 A CA 1.680 53.790 52.037 0.122 0.000 0.645 108 A CB -0.157 18.880 19.000 0.062 0.000 0.816 108 A HN 0.638 nan 8.150 nan 0.000 0.447 109 K N 0.228 120.639 120.400 0.019 0.000 2.339 109 K HA 0.498 4.818 4.320 0.000 0.000 0.264 109 K C -0.796 175.735 176.600 -0.115 0.000 0.986 109 K CA -0.286 55.975 56.287 -0.044 0.000 0.866 109 K CB 1.324 33.803 32.500 -0.035 0.000 1.103 109 K HN 0.342 nan 8.250 nan 0.000 0.441 110 V N 0.750 120.535 119.914 -0.214 0.000 3.102 110 V HA 0.773 4.893 4.120 0.000 0.000 0.312 110 V C -1.116 174.834 176.094 -0.240 0.000 1.135 110 V CA -0.934 61.193 62.300 -0.288 0.000 1.022 110 V CB 2.158 33.657 31.823 -0.540 0.000 1.056 110 V HN 0.285 nan 8.190 nan 0.000 0.436 111 V N 1.863 121.651 119.914 -0.211 0.000 2.487 111 V HA 0.879 4.999 4.120 0.000 0.000 0.298 111 V C 0.359 176.358 176.094 -0.158 0.000 1.028 111 V CA 0.061 62.269 62.300 -0.153 0.000 0.860 111 V CB 1.481 33.237 31.823 -0.111 0.000 0.991 111 V HN 1.451 nan 8.190 nan 0.000 0.427 112 A N 6.006 128.758 122.820 -0.113 0.000 2.318 112 A HA 0.904 5.224 4.320 0.000 0.000 0.324 112 A C -0.235 177.347 177.584 -0.004 0.000 1.170 112 A CA -0.698 51.297 52.037 -0.069 0.000 0.810 112 A CB 0.989 19.970 19.000 -0.032 0.000 1.198 112 A HN 0.822 nan 8.150 nan 0.000 0.484 113 R N 0.962 121.491 120.500 0.049 0.000 2.807 113 R HA 0.637 4.977 4.340 0.000 0.000 0.276 113 R C -1.231 175.187 176.300 0.197 0.000 0.979 113 R CA -0.695 55.474 56.100 0.115 0.000 0.928 113 R CB 2.261 32.656 30.300 0.159 0.000 1.191 113 R HN 0.921 nan 8.270 nan 0.000 0.471 114 E N 0.616 120.941 120.200 0.208 0.000 2.390 114 E HA 0.311 4.661 4.350 0.000 0.000 0.277 114 E C -1.843 174.792 176.600 0.058 0.000 0.939 114 E CA -0.899 55.548 56.400 0.077 0.000 0.769 114 E CB 1.500 31.212 29.700 0.020 0.000 1.251 114 E HN 0.538 nan 8.360 nan 0.000 0.450 115 Y N 1.215 121.188 120.300 -0.545 0.000 2.338 115 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 115 Y C -1.335 174.237 175.900 -0.546 0.000 0.968 115 Y CA -1.345 56.377 58.100 -0.629 0.000 1.123 115 Y CB 1.548 39.132 38.460 -1.460 0.000 1.165 115 Y HN 1.018 nan 8.280 nan 0.000 0.452 116 C N 7.982 126.857 119.300 -0.708 0.000 2.319 116 C HA 0.250 4.710 4.460 0.000 0.000 0.335 116 C C 1.428 176.086 174.990 -0.554 0.000 1.274 116 C CA -0.355 58.388 59.018 -0.458 0.000 1.806 116 C CB -0.350 27.351 27.740 -0.064 0.000 2.329 116 C HN 1.050 nan 8.230 nan 0.000 0.524 117 N N 4.877 123.407 118.700 -0.283 0.000 2.348 117 N HA -0.171 4.569 4.740 0.000 0.000 0.185 117 N C 1.031 176.495 175.510 -0.077 0.000 1.019 117 N CA 1.760 54.761 53.050 -0.082 0.000 0.880 117 N CB -0.046 38.403 38.487 -0.065 0.000 0.965 117 N HN 0.725 nan 8.380 nan 0.000 0.437 118 I N 0.130 120.628 120.570 -0.120 0.000 3.194 118 I HA 0.008 4.178 4.170 0.000 0.000 0.271 118 I C 0.959 176.848 176.117 -0.381 0.000 1.150 118 I CA 0.601 61.734 61.300 -0.277 0.000 1.440 118 I CB -1.093 36.605 38.000 -0.503 0.000 1.276 118 I HN 0.093 nan 8.210 nan 0.000 0.457 119 H N 1.010 120.067 119.070 -0.021 0.000 2.526 119 H HA 0.435 4.991 4.556 0.000 0.000 0.274 119 H C 1.207 176.521 175.328 -0.023 0.000 0.999 119 H CA 0.532 56.552 56.048 -0.047 0.000 1.157 119 H CB 0.005 29.637 29.762 -0.217 0.000 1.407 119 H HN 0.434 nan 8.280 nan 0.000 0.568 120 G N 0.275 108.926 108.800 -0.247 0.000 2.584 120 G HA2 -0.303 3.657 3.960 0.000 0.000 0.229 120 G HA3 -0.303 3.657 3.960 0.000 0.000 0.229 120 G C -0.701 174.001 174.900 -0.329 0.000 1.320 120 G CA -0.463 44.395 45.100 -0.404 0.000 0.891 120 G HN 0.574 nan 8.290 nan 0.000 0.573 121 H N -0.599 118.347 119.070 -0.207 0.000 2.580 121 H HA 0.511 5.067 4.556 0.000 0.000 0.322 121 H C -0.627 174.495 175.328 -0.343 0.000 1.082 121 H CA -0.521 55.497 56.048 -0.051 0.000 1.383 121 H CB 0.558 30.356 29.762 0.060 0.000 1.450 121 H HN 0.470 nan 8.280 nan 0.000 0.505 122 W N 3.903 125.207 121.300 0.006 0.000 3.033 122 W HA 0.338 4.998 4.660 0.000 0.000 0.336 122 W C -1.029 175.409 176.519 -0.135 0.000 1.173 122 W CA -0.729 56.567 57.345 -0.082 0.000 1.185 122 W CB 1.553 31.002 29.460 -0.018 0.000 1.425 122 W HN 0.554 nan 8.180 nan 0.000 0.536 123 K N 0.816 121.268 120.400 0.087 0.000 2.555 123 K HA 0.995 5.315 4.320 0.000 0.000 0.279 123 K C -1.404 175.220 176.600 0.040 0.000 0.986 123 K CA -1.116 55.178 56.287 0.010 0.000 0.880 123 K CB 2.168 34.599 32.500 -0.114 0.000 1.474 123 K HN 0.593 nan 8.250 nan 0.000 0.433 124 A N 0.643 123.467 122.820 0.006 0.000 2.610 124 A HA 0.646 4.966 4.320 0.000 0.000 0.291 124 A C -1.874 175.687 177.584 -0.039 0.000 1.086 124 A CA -0.718 51.319 52.037 0.000 0.000 0.677 124 A CB 1.664 20.676 19.000 0.020 0.000 1.278 124 A HN 0.926 nan 8.150 nan 0.000 0.414 125 E N 0.570 120.744 120.200 -0.043 0.000 2.383 125 E HA 0.564 4.914 4.350 0.000 0.000 0.275 125 E C -1.041 175.522 176.600 -0.061 0.000 0.918 125 E CA -0.988 55.369 56.400 -0.072 0.000 0.764 125 E CB 1.538 31.197 29.700 -0.068 0.000 1.252 125 E HN 0.699 nan 8.360 nan 0.000 0.449 126 N N 0.000 118.648 118.700 -0.087 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 126 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667