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 3i7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKEFSAGGV LFKDGEVLLI KTPSNVWSFP KGNIEPGEKP EETAVREVWE DATA SEQUENCE ETGVKGEILD YIGEIHYWYT LKGERIFKTV KYYLMKYKEG EPRPSWEVKD DATA SEQUENCE AKFFPIKEAK KLLKYKGDKE IFEKALKLKE KFKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 3.714 124.112 120.400 -0.003 0.000 2.382 2 K HA 0.285 4.610 4.320 0.007 0.000 0.275 2 K C -0.908 175.660 176.600 -0.053 0.000 1.009 2 K CA 0.208 56.478 56.287 -0.028 0.000 0.970 2 K CB 0.654 33.121 32.500 -0.056 0.000 0.934 2 K HN 0.472 nan 8.250 nan 0.000 0.479 3 K N 2.472 122.816 120.400 -0.094 0.000 2.371 3 K HA 0.294 4.619 4.320 0.007 0.000 0.251 3 K C -0.805 175.495 176.600 -0.500 0.000 0.934 3 K CA -0.667 55.462 56.287 -0.264 0.000 0.798 3 K CB 2.244 34.636 32.500 -0.181 0.000 1.204 3 K HN 0.497 nan 8.250 nan 0.000 0.427 4 E N 1.789 121.556 120.200 -0.722 0.000 2.256 4 E HA 0.441 4.795 4.350 0.007 0.000 0.267 4 E C -1.335 174.711 176.600 -0.923 0.000 0.892 4 E CA -0.820 55.216 56.400 -0.607 0.000 0.775 4 E CB 1.604 31.154 29.700 -0.249 0.000 1.207 4 E HN 0.273 nan 8.360 nan 0.000 0.420 5 F N 0.787 120.702 119.950 -0.060 0.000 2.499 5 F HA 0.368 4.899 4.527 0.007 0.000 0.333 5 F C 0.170 175.940 175.800 -0.050 0.000 1.138 5 F CA -0.502 57.458 58.000 -0.066 0.000 0.945 5 F CB 1.883 40.861 39.000 -0.036 0.000 1.181 5 F HN 0.173 nan 8.300 nan 0.000 0.435 6 S N 1.363 117.100 115.700 0.063 0.000 2.715 6 S HA 0.965 5.439 4.470 0.007 0.000 0.307 6 S C -0.905 173.696 174.600 0.002 0.000 1.119 6 S CA -0.795 57.420 58.200 0.024 0.000 0.937 6 S CB 2.130 65.319 63.200 -0.018 0.000 1.150 6 S HN 0.733 nan 8.310 nan 0.000 0.521 7 A N 0.144 122.956 122.820 -0.013 0.000 2.520 7 A HA 0.891 5.216 4.320 0.007 0.000 0.298 7 A C -0.308 177.248 177.584 -0.047 0.000 1.051 7 A CA -0.397 51.639 52.037 -0.003 0.000 0.690 7 A CB 1.516 20.599 19.000 0.138 0.000 1.281 7 A HN 1.039 nan 8.150 nan 0.000 0.402 8 G N -0.605 108.112 108.800 -0.140 0.000 2.727 8 G HA2 0.788 4.752 3.960 0.007 0.000 0.289 8 G HA3 0.788 4.752 3.960 0.007 0.000 0.289 8 G C -0.419 174.657 174.900 0.295 0.000 1.418 8 G CA -0.137 44.988 45.100 0.042 0.000 0.818 8 G HN 1.501 nan 8.290 nan 0.000 0.486 9 G N -1.547 107.463 108.800 0.349 0.000 2.571 9 G HA2 0.561 4.526 3.960 0.007 0.000 0.304 9 G HA3 0.561 4.526 3.960 0.007 0.000 0.304 9 G C -1.455 173.527 174.900 0.136 0.000 1.314 9 G CA -0.482 44.794 45.100 0.293 0.000 0.975 9 G HN 0.905 nan 8.290 nan 0.000 0.485 10 V N 2.519 122.422 119.914 -0.019 0.000 2.275 10 V HA 0.361 4.485 4.120 0.007 0.000 0.272 10 V C -0.020 175.997 176.094 -0.128 0.000 1.028 10 V CA -0.541 61.576 62.300 -0.305 0.000 0.810 10 V CB 0.846 32.381 31.823 -0.479 0.000 1.043 10 V HN 0.643 nan 8.190 nan 0.000 0.453 11 L N 5.252 126.431 121.223 -0.074 0.000 2.295 11 L HA 0.683 5.027 4.340 0.007 0.000 0.285 11 L C -1.111 175.769 176.870 0.017 0.000 1.035 11 L CA -0.181 54.710 54.840 0.085 0.000 0.806 11 L CB 1.111 43.297 42.059 0.212 0.000 1.214 11 L HN 0.410 nan 8.230 nan 0.000 0.426 12 F N 4.122 124.273 119.950 0.335 0.000 2.480 12 F HA 0.504 5.029 4.527 -0.004 0.000 0.329 12 F C -0.032 175.917 175.800 0.248 0.000 1.091 12 F CA -0.619 57.565 58.000 0.306 0.000 0.972 12 F CB 1.678 40.803 39.000 0.210 0.000 1.150 12 F HN 0.303 nan 8.300 nan 0.000 0.467 13 K N 3.494 124.048 120.400 0.257 0.000 2.604 13 K HA 0.260 4.584 4.320 0.007 0.000 0.247 13 K C -0.686 175.868 176.600 -0.077 0.000 0.956 13 K CA -0.414 55.810 56.287 -0.104 0.000 0.896 13 K CB 0.617 32.572 32.500 -0.909 0.000 1.131 13 K HN 0.776 nan 8.250 nan 0.000 0.440 14 D N 2.245 122.652 120.400 0.012 0.000 3.321 14 D HA -0.251 4.393 4.640 0.007 0.000 0.178 14 D C 0.752 177.089 176.300 0.061 0.000 1.208 14 D CA 1.891 55.895 54.000 0.006 0.000 1.074 14 D CB -0.722 40.042 40.800 -0.060 0.000 0.560 14 D HN 0.772 nan 8.370 nan 0.000 0.618 15 G N 1.027 109.852 108.800 0.041 0.000 3.210 15 G HA2 0.178 4.142 3.960 0.007 0.000 0.220 15 G HA3 0.178 4.142 3.960 0.007 0.000 0.220 15 G C 0.215 175.226 174.900 0.186 0.000 1.200 15 G CA 0.361 45.516 45.100 0.091 0.000 0.834 15 G HN 0.288 nan 8.290 nan 0.000 0.524 16 E N -0.925 119.396 120.200 0.202 0.000 2.263 16 E HA 0.556 4.910 4.350 0.007 0.000 0.264 16 E C -1.339 175.531 176.600 0.451 0.000 0.923 16 E CA -0.826 55.737 56.400 0.270 0.000 0.802 16 E CB 3.103 32.864 29.700 0.103 0.000 1.228 16 E HN -0.055 nan 8.360 nan 0.000 0.417 17 V N 2.413 122.581 119.914 0.423 0.000 2.769 17 V HA 0.360 4.485 4.120 0.007 0.000 0.312 17 V C -1.305 174.919 176.094 0.218 0.000 1.061 17 V CA -0.907 61.521 62.300 0.214 0.000 0.931 17 V CB 1.821 33.691 31.823 0.077 0.000 1.010 17 V HN 0.495 nan 8.190 nan 0.000 0.433 18 L N 7.134 128.374 121.223 0.027 0.000 2.281 18 L HA 0.601 4.945 4.340 0.007 0.000 0.285 18 L C -0.827 176.026 176.870 -0.030 0.000 1.074 18 L CA 0.547 55.225 54.840 -0.271 0.000 0.817 18 L CB 0.478 42.271 42.059 -0.443 0.000 1.168 18 L HN 0.620 nan 8.230 nan 0.000 0.434 19 L N 5.620 126.848 121.223 0.008 0.000 2.333 19 L HA 0.663 5.007 4.340 0.007 0.000 0.263 19 L C -0.769 176.270 176.870 0.282 0.000 1.014 19 L CA -1.080 53.830 54.840 0.116 0.000 0.820 19 L CB 2.063 44.172 42.059 0.083 0.000 1.352 19 L HN 0.608 nan 8.230 nan 0.000 0.421 20 I N -1.158 119.572 120.570 0.267 0.000 2.785 20 I HA 0.562 4.737 4.170 0.007 0.000 0.302 20 I C -0.713 175.369 176.117 -0.057 0.000 1.069 20 I CA -0.824 60.569 61.300 0.155 0.000 1.045 20 I CB 1.779 39.797 38.000 0.030 0.000 1.236 20 I HN 0.427 nan 8.210 nan 0.000 0.429 21 K N 2.761 122.881 120.400 -0.467 0.000 2.235 21 K HA 0.545 4.869 4.320 0.007 0.000 0.266 21 K C -0.209 176.125 176.600 -0.443 0.000 0.980 21 K CA -0.374 55.409 56.287 -0.839 0.000 0.849 21 K CB 1.041 32.714 32.500 -1.379 0.000 1.098 21 K HN 0.978 nan 8.250 nan 0.000 0.445 22 T N 1.208 115.556 114.554 -0.343 0.000 2.828 22 T HA 0.222 4.576 4.350 0.007 0.000 0.290 22 T C -1.878 172.691 174.700 -0.219 0.000 1.019 22 T CA -1.537 60.436 62.100 -0.212 0.000 1.031 22 T CB 0.990 69.782 68.868 -0.126 0.000 1.001 22 T HN 0.376 nan 8.240 nan 0.000 0.531 23 P HA -0.042 nan 4.420 nan 0.000 0.221 23 P C 1.361 178.580 177.300 -0.135 0.000 1.145 23 P CA 0.901 63.913 63.100 -0.147 0.000 0.795 23 P CB -0.081 31.558 31.700 -0.102 0.000 0.775 24 S N -2.317 113.308 115.700 -0.126 0.000 2.631 24 S HA 0.072 4.546 4.470 0.007 0.000 0.217 24 S C 0.537 175.043 174.600 -0.156 0.000 0.958 24 S CA -0.046 58.088 58.200 -0.109 0.000 0.920 24 S CB -1.192 61.969 63.200 -0.065 0.000 0.776 24 S HN 0.032 nan 8.310 nan 0.000 0.517 25 N N -0.482 118.087 118.700 -0.219 0.000 2.776 25 N HA -0.115 4.629 4.740 0.007 0.000 0.249 25 N C -1.174 174.132 175.510 -0.340 0.000 1.111 25 N CA 0.799 53.676 53.050 -0.287 0.000 0.711 25 N CB -1.694 36.668 38.487 -0.209 0.000 1.065 25 N HN 0.390 nan 8.380 nan 0.000 0.556 26 V N 0.202 119.905 119.914 -0.351 0.000 2.495 26 V HA 0.439 4.563 4.120 0.007 0.000 0.298 26 V C 0.200 176.070 176.094 -0.373 0.000 1.031 26 V CA -0.702 61.383 62.300 -0.359 0.000 0.871 26 V CB 1.043 32.622 31.823 -0.406 0.000 0.988 26 V HN 0.213 nan 8.190 nan 0.000 0.432 27 W N 3.260 124.386 121.300 -0.290 0.000 2.266 27 W HA 0.582 5.259 4.660 0.029 0.000 0.317 27 W C 0.811 177.111 176.519 -0.365 0.000 1.310 27 W CA 0.714 57.876 57.345 -0.304 0.000 1.207 27 W CB 1.267 30.506 29.460 -0.368 0.000 1.199 27 W HN 0.635 nan 8.180 nan 0.000 0.544 28 S N 2.036 117.680 115.700 -0.093 0.000 2.843 28 S HA 0.641 5.115 4.470 0.007 0.000 0.301 28 S C -1.506 172.893 174.600 -0.335 0.000 1.206 28 S CA -0.815 57.219 58.200 -0.277 0.000 0.875 28 S CB 0.135 63.322 63.200 -0.022 0.000 1.248 28 S HN 0.108 nan 8.310 nan 0.000 0.555 29 F N 2.671 122.659 119.950 0.063 0.000 2.397 29 F HA 0.534 5.062 4.527 0.002 0.000 0.331 29 F C -1.868 174.025 175.800 0.155 0.000 1.090 29 F CA -2.000 56.053 58.000 0.088 0.000 1.065 29 F CB 0.626 39.677 39.000 0.085 0.000 1.184 29 F HN 0.266 nan 8.300 nan 0.000 0.499 30 P HA 0.212 nan 4.420 nan 0.000 0.271 30 P C -1.198 176.250 177.300 0.246 0.000 1.216 30 P CA -0.291 62.940 63.100 0.217 0.000 0.771 30 P CB 1.071 32.865 31.700 0.158 0.000 0.864 31 K N 1.032 121.535 120.400 0.171 0.000 2.571 31 K HA 0.860 5.184 4.320 0.007 0.000 0.289 31 K C -1.164 175.482 176.600 0.077 0.000 1.028 31 K CA -1.064 55.296 56.287 0.121 0.000 0.895 31 K CB 1.340 33.906 32.500 0.110 0.000 1.534 31 K HN 0.527 nan 8.250 nan 0.000 0.421 32 G N 0.202 109.033 108.800 0.051 0.000 2.523 32 G HA2 0.249 4.214 3.960 0.007 0.000 0.291 32 G HA3 0.249 4.214 3.960 0.007 0.000 0.291 32 G C -1.927 172.997 174.900 0.040 0.000 1.450 32 G CA -0.997 44.130 45.100 0.046 0.000 0.790 32 G HN 0.668 nan 8.290 nan 0.000 0.496 33 N N -0.522 118.202 118.700 0.041 0.000 2.492 33 N HA 0.218 4.962 4.740 0.007 0.000 0.260 33 N C 0.419 175.963 175.510 0.058 0.000 1.215 33 N CA -0.139 52.941 53.050 0.051 0.000 0.923 33 N CB 0.331 38.848 38.487 0.050 0.000 1.092 33 N HN 0.384 nan 8.380 nan 0.000 0.448 34 I N 2.910 123.525 120.570 0.074 0.000 2.436 34 I HA 0.032 4.206 4.170 0.007 0.000 0.289 34 I C 0.593 176.741 176.117 0.052 0.000 1.083 34 I CA -0.272 61.062 61.300 0.058 0.000 1.372 34 I CB 0.333 38.371 38.000 0.062 0.000 1.408 34 I HN 0.434 nan 8.210 nan 0.000 0.516 35 E N 8.115 128.337 120.200 0.036 0.000 2.390 35 E HA 0.095 4.449 4.350 0.007 0.000 0.261 35 E C -1.443 175.170 176.600 0.021 0.000 1.076 35 E CA -1.981 54.438 56.400 0.031 0.000 0.905 35 E CB 0.153 29.869 29.700 0.027 0.000 0.984 35 E HN 0.324 nan 8.360 nan 0.000 0.427 36 P HA -0.172 nan 4.420 nan 0.000 0.217 36 P C 0.930 178.229 177.300 -0.001 0.000 1.158 36 P CA 1.889 64.996 63.100 0.010 0.000 0.887 36 P CB 0.208 31.916 31.700 0.012 0.000 0.792 37 G N -1.365 107.434 108.800 -0.001 0.000 3.233 37 G HA2 0.026 3.990 3.960 0.007 0.000 0.227 37 G HA3 0.026 3.990 3.960 0.007 0.000 0.227 37 G C 0.102 174.993 174.900 -0.014 0.000 1.175 37 G CA -0.066 45.029 45.100 -0.008 0.000 0.781 37 G HN 0.277 nan 8.290 nan 0.000 0.542 38 E N 0.495 120.687 120.200 -0.013 0.000 2.212 38 E HA 0.408 4.762 4.350 0.007 0.000 0.270 38 E C -0.373 176.207 176.600 -0.034 0.000 0.956 38 E CA -0.855 55.532 56.400 -0.022 0.000 0.825 38 E CB 1.565 31.257 29.700 -0.012 0.000 1.167 38 E HN -0.139 nan 8.360 nan 0.000 0.400 39 K N 2.087 122.457 120.400 -0.050 0.000 2.098 39 K HA 0.199 4.524 4.320 0.007 0.000 0.261 39 K C -1.720 174.834 176.600 -0.077 0.000 0.987 39 K CA -2.221 54.027 56.287 -0.065 0.000 0.916 39 K CB 0.829 33.281 32.500 -0.080 0.000 1.039 39 K HN 0.276 nan 8.250 nan 0.000 0.455 40 P HA -0.171 nan 4.420 nan 0.000 0.217 40 P C 0.417 177.570 177.300 -0.246 0.000 1.148 40 P CA 1.466 64.544 63.100 -0.037 0.000 0.828 40 P CB 0.461 32.232 31.700 0.118 0.000 0.783 41 E N 0.394 120.331 120.200 -0.437 0.000 2.110 41 E HA -0.175 4.179 4.350 0.007 0.000 0.193 41 E C 2.073 178.486 176.600 -0.311 0.000 0.988 41 E CA 1.244 57.258 56.400 -0.644 0.000 0.804 41 E CB -0.587 28.837 29.700 -0.461 0.000 0.745 41 E HN 0.483 nan 8.360 nan 0.000 0.458 42 E N -0.290 119.803 120.200 -0.178 0.000 2.107 42 E HA -0.103 4.252 4.350 0.007 0.000 0.191 42 E C 1.934 178.502 176.600 -0.053 0.000 0.982 42 E CA 1.372 57.714 56.400 -0.096 0.000 0.809 42 E CB -0.061 29.599 29.700 -0.068 0.000 0.756 42 E HN 0.174 nan 8.360 nan 0.000 0.459 43 T N 1.165 115.690 114.554 -0.048 0.000 2.708 43 T HA -0.150 4.204 4.350 0.007 0.000 0.266 43 T C 2.076 176.791 174.700 0.025 0.000 1.037 43 T CA 1.230 63.332 62.100 0.003 0.000 1.146 43 T CB -0.261 68.617 68.868 0.016 0.000 0.865 43 T HN 0.254 nan 8.240 nan 0.000 0.435 44 A N 1.132 123.953 122.820 0.001 0.000 1.865 44 A HA -0.090 4.234 4.320 0.007 0.000 0.217 44 A C 2.603 180.236 177.584 0.081 0.000 1.191 44 A CA 1.663 53.740 52.037 0.066 0.000 0.623 44 A CB -1.154 17.904 19.000 0.096 0.000 0.826 44 A HN 0.346 nan 8.150 nan 0.000 0.444 45 V N 0.096 120.029 119.914 0.032 0.000 2.295 45 V HA -0.267 3.857 4.120 0.007 0.000 0.246 45 V C 2.680 178.848 176.094 0.123 0.000 1.049 45 V CA 2.361 64.699 62.300 0.064 0.000 1.024 45 V CB -0.849 30.976 31.823 0.003 0.000 0.648 45 V HN 0.690 nan 8.190 nan 0.000 0.447 46 R N -0.137 120.424 120.500 0.103 0.000 2.081 46 R HA -0.163 4.181 4.340 0.007 0.000 0.235 46 R C 2.307 178.731 176.300 0.208 0.000 1.131 46 R CA 1.547 57.749 56.100 0.171 0.000 0.960 46 R CB -0.149 30.219 30.300 0.113 0.000 0.856 46 R HN 0.478 nan 8.270 nan 0.000 0.436 47 E N 0.167 120.452 120.200 0.143 0.000 2.072 47 E HA -0.125 4.230 4.350 0.007 0.000 0.191 47 E C 2.091 178.770 176.600 0.131 0.000 0.985 47 E CA 1.108 57.581 56.400 0.121 0.000 0.801 47 E CB -0.145 29.615 29.700 0.100 0.000 0.750 47 E HN 0.204 nan 8.360 nan 0.000 0.452 48 V N 1.408 121.420 119.914 0.164 0.000 2.295 48 V HA -0.229 3.895 4.120 0.007 0.000 0.246 48 V C 2.159 178.362 176.094 0.181 0.000 1.049 48 V CA 1.866 64.265 62.300 0.164 0.000 1.024 48 V CB -0.678 31.256 31.823 0.186 0.000 0.648 48 V HN 0.475 nan 8.190 nan 0.000 0.447 49 W N 1.191 122.520 121.300 0.050 0.000 2.333 49 W HA -0.209 4.454 4.660 0.006 0.000 0.316 49 W C 2.260 178.804 176.519 0.041 0.000 1.215 49 W CA 2.126 59.497 57.345 0.043 0.000 1.278 49 W CB -0.160 29.319 29.460 0.032 0.000 1.154 49 W HN 0.346 nan 8.180 nan 0.000 0.486 50 E N 0.136 120.282 120.200 -0.090 0.000 2.051 50 E HA -0.247 4.107 4.350 0.007 0.000 0.192 50 E C 1.996 178.489 176.600 -0.177 0.000 0.991 50 E CA 1.835 58.114 56.400 -0.202 0.000 0.799 50 E CB -0.390 29.309 29.700 -0.003 0.000 0.748 50 E HN 0.427 nan 8.360 nan 0.000 0.449 51 E N -0.677 119.479 120.200 -0.074 0.000 2.358 51 E HA -0.083 4.272 4.350 0.007 0.000 0.195 51 E C 1.707 178.257 176.600 -0.084 0.000 1.010 51 E CA 1.406 57.771 56.400 -0.058 0.000 0.856 51 E CB 0.271 29.968 29.700 -0.005 0.000 0.795 51 E HN 0.300 nan 8.360 nan 0.000 0.504 52 T N -4.719 109.771 114.554 -0.106 0.000 3.009 52 T HA 0.290 4.645 4.350 0.007 0.000 0.267 52 T C 1.443 176.058 174.700 -0.141 0.000 0.942 52 T CA 0.443 62.484 62.100 -0.099 0.000 0.883 52 T CB 0.956 69.791 68.868 -0.055 0.000 1.192 52 T HN 0.174 nan 8.240 nan 0.000 0.524 53 G N 1.153 109.773 108.800 -0.300 0.000 2.148 53 G HA2 -0.207 3.758 3.960 0.007 0.000 0.254 53 G HA3 -0.207 3.758 3.960 0.007 0.000 0.254 53 G C -0.012 174.886 174.900 -0.004 0.000 0.981 53 G CA 0.139 44.963 45.100 -0.460 0.000 0.670 53 G HN 0.836 nan 8.290 nan 0.000 0.528 54 V N 0.578 120.604 119.914 0.187 0.000 2.472 54 V HA 0.504 4.628 4.120 0.007 0.000 0.290 54 V C 0.466 176.847 176.094 0.478 0.000 1.037 54 V CA -0.662 61.858 62.300 0.365 0.000 0.908 54 V CB 1.765 33.771 31.823 0.305 0.000 0.985 54 V HN 0.280 nan 8.190 nan 0.000 0.454 55 K N 2.984 123.591 120.400 0.345 0.000 2.213 55 K HA 0.676 5.001 4.320 0.007 0.000 0.270 55 K C 0.151 176.788 176.600 0.061 0.000 1.002 55 K CA -0.226 56.153 56.287 0.153 0.000 0.868 55 K CB 1.868 34.338 32.500 -0.050 0.000 1.093 55 K HN 0.902 nan 8.250 nan 0.000 0.454 56 G N 1.511 110.364 108.800 0.088 0.000 2.569 56 G HA2 0.368 4.332 3.960 0.007 0.000 0.300 56 G HA3 0.368 4.332 3.960 0.007 0.000 0.300 56 G C -1.484 173.450 174.900 0.055 0.000 1.269 56 G CA -0.397 44.760 45.100 0.096 0.000 0.959 56 G HN 0.559 nan 8.290 nan 0.000 0.478 57 E N 0.345 120.588 120.200 0.072 0.000 2.224 57 E HA 0.407 4.761 4.350 0.007 0.000 0.265 57 E C -0.381 176.274 176.600 0.092 0.000 0.878 57 E CA -0.675 55.754 56.400 0.049 0.000 0.759 57 E CB 1.682 31.396 29.700 0.023 0.000 1.164 57 E HN 0.353 nan 8.360 nan 0.000 0.414 58 I N 5.838 126.456 120.570 0.080 0.000 2.556 58 I HA -0.029 4.146 4.170 0.007 0.000 0.284 58 I C 1.015 177.204 176.117 0.120 0.000 1.114 58 I CA 0.242 61.621 61.300 0.131 0.000 1.418 58 I CB 0.714 38.771 38.000 0.096 0.000 1.394 58 I HN 0.683 nan 8.210 nan 0.000 0.552 59 L N 3.909 125.235 121.223 0.172 0.000 2.425 59 L HA 0.297 4.641 4.340 0.007 0.000 0.215 59 L C 0.120 177.079 176.870 0.149 0.000 1.065 59 L CA 0.420 55.323 54.840 0.105 0.000 0.842 59 L CB 0.123 42.266 42.059 0.139 0.000 1.033 59 L HN 0.654 nan 8.230 nan 0.000 0.474 60 D N -2.664 117.912 120.400 0.294 0.000 2.755 60 D HA 0.115 4.760 4.640 0.007 0.000 0.277 60 D C -1.641 174.904 176.300 0.409 0.000 1.261 60 D CA -0.594 53.615 54.000 0.348 0.000 0.759 60 D CB 0.980 42.044 40.800 0.440 0.000 1.279 60 D HN -0.142 nan 8.370 nan 0.000 0.420 61 Y N 1.973 122.403 120.300 0.217 0.000 2.335 61 Y HA 0.422 4.978 4.550 0.010 0.000 0.331 61 Y C 0.726 176.614 175.900 -0.021 0.000 1.094 61 Y CA -0.023 58.091 58.100 0.023 0.000 1.253 61 Y CB 0.462 38.938 38.460 0.027 0.000 1.203 61 Y HN 0.454 nan 8.280 nan 0.000 0.508 62 I N 4.054 124.305 120.570 -0.532 0.000 2.429 62 I HA 0.237 4.411 4.170 0.007 0.000 0.247 62 I C 1.266 176.943 176.117 -0.733 0.000 1.099 62 I CA 1.042 62.071 61.300 -0.451 0.000 1.422 62 I CB -0.187 37.670 38.000 -0.238 0.000 1.112 62 I HN 0.819 nan 8.210 nan 0.000 0.430 63 G N 0.390 108.491 108.800 -1.166 0.000 2.345 63 G HA2 0.155 4.119 3.960 0.007 0.000 0.285 63 G HA3 0.155 4.119 3.960 0.007 0.000 0.285 63 G C -1.788 172.934 174.900 -0.297 0.000 1.297 63 G CA -0.623 43.985 45.100 -0.820 0.000 0.875 63 G HN 0.118 nan 8.290 nan 0.000 0.506 64 E N -0.779 119.433 120.200 0.021 0.000 2.314 64 E HA 0.671 5.025 4.350 0.007 0.000 0.272 64 E C -0.632 176.071 176.600 0.172 0.000 0.884 64 E CA -1.017 55.481 56.400 0.163 0.000 0.753 64 E CB 2.059 31.897 29.700 0.230 0.000 1.213 64 E HN 0.883 nan 8.360 nan 0.000 0.432 65 I N 0.393 121.081 120.570 0.198 0.000 2.957 65 I HA 0.625 4.799 4.170 0.007 0.000 0.310 65 I C -0.649 175.529 176.117 0.102 0.000 1.063 65 I CA -0.877 60.511 61.300 0.147 0.000 1.033 65 I CB 2.157 40.259 38.000 0.170 0.000 1.230 65 I HN 0.555 nan 8.210 nan 0.000 0.447 66 H N 1.590 120.650 119.070 -0.017 0.000 2.946 66 H HA 0.705 5.267 4.556 0.009 0.000 0.365 66 H C -1.983 173.234 175.328 -0.185 0.000 1.197 66 H CA -0.780 55.067 56.048 -0.334 0.000 1.131 66 H CB 1.956 31.429 29.762 -0.482 0.000 1.849 66 H HN 0.876 nan 8.280 nan 0.000 0.555 67 Y N -2.123 117.894 120.300 -0.472 0.000 2.662 67 Y HA 0.460 5.016 4.550 0.009 0.000 0.334 67 Y C -2.063 173.692 175.900 -0.242 0.000 1.185 67 Y CA -1.704 56.238 58.100 -0.263 0.000 1.074 67 Y CB 1.119 39.502 38.460 -0.127 0.000 1.330 67 Y HN 0.608 nan 8.280 nan 0.000 0.458 68 W N 2.890 124.372 121.300 0.304 0.000 2.570 68 W HA 0.590 5.254 4.660 0.006 0.000 0.337 68 W C -1.108 175.607 176.519 0.325 0.000 1.067 68 W CA -0.887 56.599 57.345 0.236 0.000 1.229 68 W CB 1.992 31.585 29.460 0.222 0.000 1.355 68 W HN 0.787 nan 8.180 nan 0.000 0.555 69 Y N -0.917 119.583 120.300 0.333 0.000 2.609 69 Y HA 0.620 5.175 4.550 0.008 0.000 0.336 69 Y C -0.623 175.376 175.900 0.165 0.000 1.129 69 Y CA -1.264 56.973 58.100 0.228 0.000 1.040 69 Y CB 1.021 39.601 38.460 0.200 0.000 1.310 69 Y HN 0.276 nan 8.280 nan 0.000 0.460 70 T N 1.239 115.941 114.554 0.246 0.000 2.918 70 T HA 0.736 5.090 4.350 0.007 0.000 0.286 70 T C -1.620 173.200 174.700 0.200 0.000 1.026 70 T CA -0.681 61.479 62.100 0.101 0.000 1.031 70 T CB 1.838 70.759 68.868 0.088 0.000 1.046 70 T HN 0.972 nan 8.240 nan 0.000 0.479 71 L N 2.065 123.353 121.223 0.108 0.000 2.541 71 L HA 0.512 4.856 4.340 0.007 0.000 0.266 71 L C -0.136 176.778 176.870 0.074 0.000 0.966 71 L CA -0.181 54.743 54.840 0.141 0.000 0.871 71 L CB 1.212 43.393 42.059 0.205 0.000 1.232 71 L HN 0.947 nan 8.230 nan 0.000 0.408 72 K N 4.482 124.921 120.400 0.066 0.000 3.148 72 K HA -0.210 4.114 4.320 0.007 0.000 0.267 72 K C 0.960 177.579 176.600 0.031 0.000 0.996 72 K CA 0.807 57.121 56.287 0.044 0.000 0.737 72 K CB -1.673 30.851 32.500 0.040 0.000 1.308 72 K HN 1.347 nan 8.250 nan 0.000 0.470 73 G N -0.614 108.205 108.800 0.031 0.000 2.225 73 G HA2 -0.288 3.676 3.960 0.007 0.000 0.254 73 G HA3 -0.288 3.676 3.960 0.007 0.000 0.254 73 G C -0.176 174.730 174.900 0.009 0.000 0.988 73 G CA 0.463 45.575 45.100 0.020 0.000 0.625 73 G HN 0.356 nan 8.290 nan 0.000 0.527 74 E N 0.481 120.683 120.200 0.004 0.000 2.216 74 E HA 0.454 4.808 4.350 0.007 0.000 0.279 74 E C 0.269 176.842 176.600 -0.046 0.000 0.997 74 E CA -0.712 55.678 56.400 -0.018 0.000 0.817 74 E CB 1.602 31.288 29.700 -0.023 0.000 1.096 74 E HN 0.449 nan 8.360 nan 0.000 0.393 75 R N 2.649 123.125 120.500 -0.040 0.000 2.297 75 R HA 0.413 4.757 4.340 0.007 0.000 0.308 75 R C -0.732 175.517 176.300 -0.085 0.000 1.029 75 R CA -0.500 55.578 56.100 -0.037 0.000 0.929 75 R CB 0.382 30.695 30.300 0.022 0.000 1.046 75 R HN 0.343 nan 8.270 nan 0.000 0.461 76 I N 4.412 124.840 120.570 -0.237 0.000 2.509 76 I HA 0.311 4.485 4.170 0.007 0.000 0.293 76 I C -0.888 175.132 176.117 -0.161 0.000 1.020 76 I CA -0.591 60.508 61.300 -0.335 0.000 1.088 76 I CB 1.715 39.215 38.000 -0.833 0.000 1.267 76 I HN 0.462 nan 8.210 nan 0.000 0.430 77 F N 6.412 126.208 119.950 -0.258 0.000 2.411 77 F HA 0.622 5.153 4.527 0.008 0.000 0.352 77 F C -0.234 175.283 175.800 -0.472 0.000 1.123 77 F CA -0.479 57.287 58.000 -0.391 0.000 1.044 77 F CB 0.764 39.564 39.000 -0.333 0.000 1.135 77 F HN 0.381 nan 8.300 nan 0.000 0.461 78 K N 3.809 123.493 120.400 -1.194 0.000 2.371 78 K HA 0.619 4.943 4.320 0.007 0.000 0.251 78 K C -1.191 174.707 176.600 -1.170 0.000 0.934 78 K CA -0.625 55.022 56.287 -1.066 0.000 0.798 78 K CB 1.720 33.714 32.500 -0.843 0.000 1.204 78 K HN 0.735 nan 8.250 nan 0.000 0.427 79 T N -0.683 113.445 114.554 -0.711 0.000 2.863 79 T HA 0.605 4.959 4.350 0.007 0.000 0.285 79 T C -0.868 173.740 174.700 -0.155 0.000 1.009 79 T CA -0.750 61.142 62.100 -0.346 0.000 0.989 79 T CB 1.474 70.308 68.868 -0.057 0.000 1.004 79 T HN 0.175 nan 8.240 nan 0.000 0.455 80 V N 2.968 122.848 119.914 -0.057 0.000 2.525 80 V HA 0.471 4.595 4.120 0.007 0.000 0.299 80 V C -0.221 175.813 176.094 -0.101 0.000 1.034 80 V CA -0.979 61.265 62.300 -0.093 0.000 0.863 80 V CB 1.811 33.580 31.823 -0.090 0.000 0.999 80 V HN 0.897 nan 8.190 nan 0.000 0.423 81 K N 4.063 124.405 120.400 -0.097 0.000 2.227 81 K HA 0.574 4.898 4.320 0.007 0.000 0.280 81 K C -1.472 174.993 176.600 -0.226 0.000 1.041 81 K CA -0.425 55.868 56.287 0.011 0.000 0.905 81 K CB 1.246 33.856 32.500 0.182 0.000 1.068 81 K HN 0.548 nan 8.250 nan 0.000 0.470 82 Y N 1.707 121.931 120.300 -0.127 0.000 2.409 82 Y HA 0.310 4.868 4.550 0.013 0.000 0.339 82 Y C -0.540 175.089 175.900 -0.451 0.000 1.033 82 Y CA -0.555 57.445 58.100 -0.167 0.000 1.094 82 Y CB 1.186 39.558 38.460 -0.147 0.000 1.210 82 Y HN 0.414 nan 8.280 nan 0.000 0.456 83 Y N 2.356 122.806 120.300 0.250 0.000 2.446 83 Y HA 0.453 5.007 4.550 0.007 0.000 0.345 83 Y C -0.716 175.288 175.900 0.174 0.000 0.984 83 Y CA -1.231 56.997 58.100 0.214 0.000 1.058 83 Y CB 1.533 40.114 38.460 0.201 0.000 1.220 83 Y HN 0.418 nan 8.280 nan 0.000 0.455 84 L N 4.417 125.819 121.223 0.299 0.000 2.319 84 L HA 0.470 4.814 4.340 0.007 0.000 0.280 84 L C -0.922 176.135 176.870 0.313 0.000 1.099 84 L CA 0.078 55.094 54.840 0.293 0.000 0.828 84 L CB -0.041 42.196 42.059 0.298 0.000 1.150 84 L HN 0.620 nan 8.230 nan 0.000 0.442 85 M N 5.307 125.090 119.600 0.305 0.000 2.591 85 M HA 0.494 4.978 4.480 0.007 0.000 0.306 85 M C -0.725 175.764 176.300 0.314 0.000 1.190 85 M CA -0.790 54.672 55.300 0.270 0.000 0.889 85 M CB 2.261 34.998 32.600 0.229 0.000 1.728 85 M HN 0.512 nan 8.290 nan 0.000 0.458 86 K N 0.764 121.319 120.400 0.258 0.000 2.203 86 K HA 0.448 4.772 4.320 0.007 0.000 0.251 86 K C -1.272 175.491 176.600 0.272 0.000 0.944 86 K CA -0.827 55.627 56.287 0.279 0.000 0.829 86 K CB 1.605 34.227 32.500 0.202 0.000 1.125 86 K HN 0.578 nan 8.250 nan 0.000 0.430 87 Y N 2.406 122.823 120.300 0.196 0.000 2.526 87 Y HA 0.011 4.567 4.550 0.010 0.000 0.330 87 Y C 0.307 176.284 175.900 0.129 0.000 1.156 87 Y CA 0.491 58.703 58.100 0.187 0.000 1.419 87 Y CB 0.839 39.395 38.460 0.159 0.000 1.250 87 Y HN 0.661 nan 8.280 nan 0.000 0.540 88 K N 4.001 124.009 120.400 -0.654 0.000 2.312 88 K HA 0.153 4.477 4.320 0.007 0.000 0.206 88 K C -0.488 175.633 176.600 -0.798 0.000 1.121 88 K CA 0.929 56.903 56.287 -0.522 0.000 0.923 88 K CB 0.271 32.626 32.500 -0.242 0.000 1.162 88 K HN 0.909 nan 8.250 nan 0.000 0.478 89 E N -1.528 118.125 120.200 -0.912 0.000 2.417 89 E HA 0.461 4.816 4.350 0.007 0.000 0.280 89 E C -0.640 175.986 176.600 0.042 0.000 1.112 89 E CA -0.688 55.472 56.400 -0.399 0.000 0.863 89 E CB 1.109 30.739 29.700 -0.118 0.000 1.346 89 E HN 0.123 nan 8.360 nan 0.000 0.443 90 G N 0.598 109.571 108.800 0.289 0.000 2.619 90 G HA2 0.070 4.034 3.960 0.007 0.000 0.686 90 G HA3 0.070 4.034 3.960 0.007 0.000 0.686 90 G C -1.390 173.753 174.900 0.404 0.000 1.256 90 G CA -0.535 44.772 45.100 0.345 0.000 0.826 90 G HN 0.490 nan 8.290 nan 0.000 0.619 91 E N 0.566 120.920 120.200 0.257 0.000 2.210 91 E HA 0.505 4.859 4.350 0.007 0.000 0.266 91 E C -2.420 174.252 176.600 0.121 0.000 0.883 91 E CA -1.708 54.815 56.400 0.204 0.000 0.761 91 E CB 1.843 31.622 29.700 0.132 0.000 1.156 91 E HN 0.297 nan 8.360 nan 0.000 0.412 92 P HA 0.023 nan 4.420 nan 0.000 0.260 92 P C -0.510 176.773 177.300 -0.028 0.000 1.185 92 P CA 0.407 63.489 63.100 -0.030 0.000 0.763 92 P CB 0.494 32.112 31.700 -0.137 0.000 0.776 93 R N 4.048 124.518 120.500 -0.049 0.000 2.515 93 R HA 0.341 4.686 4.340 0.007 0.000 0.278 93 R C -2.850 173.407 176.300 -0.072 0.000 1.107 93 R CA -1.919 54.150 56.100 -0.051 0.000 0.945 93 R CB 2.250 32.522 30.300 -0.048 0.000 1.219 93 R HN 0.297 nan 8.270 nan 0.000 0.434 94 P HA 0.046 nan 4.420 nan 0.000 0.275 94 P C 0.069 177.322 177.300 -0.078 0.000 1.227 94 P CA -0.078 62.972 63.100 -0.084 0.000 0.781 94 P CB 0.974 32.610 31.700 -0.106 0.000 0.906 95 S N 2.757 118.415 115.700 -0.070 0.000 2.640 95 S HA 0.091 4.565 4.470 0.007 0.000 0.262 95 S C 1.096 175.705 174.600 0.014 0.000 1.232 95 S CA -0.772 57.416 58.200 -0.020 0.000 0.988 95 S CB 0.084 63.270 63.200 -0.023 0.000 1.034 95 S HN 0.641 nan 8.310 nan 0.000 0.569 96 W N 0.944 122.207 121.300 -0.061 0.000 2.525 96 W HA -0.010 4.656 4.660 0.010 0.000 0.259 96 W C 0.852 177.342 176.519 -0.049 0.000 1.253 96 W CA 1.160 58.475 57.345 -0.050 0.000 1.262 96 W CB -0.245 29.191 29.460 -0.040 0.000 1.122 96 W HN 0.723 nan 8.180 nan 0.000 0.607 97 E N 0.488 120.734 120.200 0.077 0.000 2.358 97 E HA -0.045 4.309 4.350 0.007 0.000 0.195 97 E C 0.950 177.502 176.600 -0.080 0.000 1.010 97 E CA 0.632 57.046 56.400 0.023 0.000 0.856 97 E CB -0.564 29.165 29.700 0.048 0.000 0.795 97 E HN 0.182 nan 8.360 nan 0.000 0.504 98 V N -2.365 117.470 119.914 -0.131 0.000 3.046 98 V HA 0.397 4.521 4.120 0.007 0.000 0.316 98 V C 0.689 176.643 176.094 -0.233 0.000 1.104 98 V CA -1.004 61.198 62.300 -0.164 0.000 1.006 98 V CB 2.250 33.998 31.823 -0.124 0.000 1.058 98 V HN -0.246 nan 8.190 nan 0.000 0.440 99 K N 0.248 120.492 120.400 -0.259 0.000 2.356 99 K HA 0.318 4.642 4.320 0.007 0.000 0.195 99 K C -0.295 176.156 176.600 -0.248 0.000 1.037 99 K CA 0.483 56.602 56.287 -0.280 0.000 1.014 99 K CB 0.188 32.506 32.500 -0.303 0.000 0.815 99 K HN 0.842 nan 8.250 nan 0.000 0.507 100 D N -1.182 119.077 120.400 -0.235 0.000 2.728 100 D HA 0.419 5.063 4.640 0.007 0.000 0.249 100 D C -2.032 174.258 176.300 -0.017 0.000 1.225 100 D CA -0.478 53.451 54.000 -0.119 0.000 0.748 100 D CB 1.902 42.636 40.800 -0.110 0.000 1.326 100 D HN -0.018 nan 8.370 nan 0.000 0.426 101 A N 2.015 124.881 122.820 0.077 0.000 2.466 101 A HA 0.691 5.016 4.320 0.007 0.000 0.284 101 A C -1.154 176.434 177.584 0.007 0.000 1.049 101 A CA -0.699 51.378 52.037 0.066 0.000 0.760 101 A CB 1.245 20.227 19.000 -0.030 0.000 1.274 101 A HN 0.245 nan 8.150 nan 0.000 0.412 102 K N 1.058 121.432 120.400 -0.043 0.000 2.556 102 K HA 0.509 4.834 4.320 0.007 0.000 0.274 102 K C -1.677 174.623 176.600 -0.501 0.000 0.966 102 K CA -0.454 55.642 56.287 -0.319 0.000 0.865 102 K CB 1.580 33.766 32.500 -0.524 0.000 1.444 102 K HN 0.492 nan 8.250 nan 0.000 0.433 103 F N 0.966 120.667 119.950 -0.415 0.000 2.394 103 F HA 0.465 4.992 4.527 0.001 0.000 0.340 103 F C -0.059 175.416 175.800 -0.542 0.000 1.105 103 F CA -0.033 57.785 58.000 -0.303 0.000 1.124 103 F CB 0.557 39.438 39.000 -0.198 0.000 1.145 103 F HN 0.251 nan 8.300 nan 0.000 0.505 104 F N 3.068 123.071 119.950 0.088 0.000 2.565 104 F HA 0.473 5.002 4.527 0.003 0.000 0.313 104 F C -2.358 173.470 175.800 0.046 0.000 1.091 104 F CA -2.702 55.278 58.000 -0.033 0.000 0.915 104 F CB 1.698 40.569 39.000 -0.215 0.000 1.208 104 F HN 0.245 nan 8.300 nan 0.000 0.453 105 P HA 0.185 nan 4.420 nan 0.000 0.269 105 P C 1.154 178.586 177.300 0.219 0.000 1.209 105 P CA 0.212 63.420 63.100 0.180 0.000 0.776 105 P CB 0.728 32.497 31.700 0.114 0.000 0.876 106 I N 1.945 122.678 120.570 0.271 0.000 2.185 106 I HA -0.350 3.824 4.170 0.007 0.000 0.246 106 I C 2.327 178.601 176.117 0.262 0.000 1.088 106 I CA 1.793 63.318 61.300 0.374 0.000 1.347 106 I CB -0.432 37.760 38.000 0.320 0.000 1.041 106 I HN 0.521 nan 8.210 nan 0.000 0.415 107 K N 1.072 121.560 120.400 0.148 0.000 2.063 107 K HA -0.277 4.047 4.320 0.007 0.000 0.208 107 K C 2.103 178.726 176.600 0.038 0.000 1.048 107 K CA 2.007 58.344 56.287 0.084 0.000 0.928 107 K CB -0.127 32.404 32.500 0.051 0.000 0.713 107 K HN 0.340 nan 8.250 nan 0.000 0.442 108 E N -0.418 119.789 120.200 0.011 0.000 2.107 108 E HA -0.123 4.231 4.350 0.007 0.000 0.191 108 E C 1.847 178.303 176.600 -0.241 0.000 0.982 108 E CA 0.740 57.077 56.400 -0.105 0.000 0.809 108 E CB -0.083 29.567 29.700 -0.084 0.000 0.756 108 E HN 0.449 nan 8.360 nan 0.000 0.459 109 A N 1.703 124.412 122.820 -0.185 0.000 1.917 109 A HA -0.266 4.058 4.320 0.007 0.000 0.219 109 A C 2.001 179.415 177.584 -0.283 0.000 1.182 109 A CA 1.862 53.691 52.037 -0.345 0.000 0.633 109 A CB -0.451 18.404 19.000 -0.242 0.000 0.819 109 A HN 0.151 nan 8.150 nan 0.000 0.448 110 K N -0.288 120.106 120.400 -0.009 0.000 2.074 110 K HA -0.178 4.146 4.320 0.007 0.000 0.209 110 K C 1.957 178.521 176.600 -0.060 0.000 1.048 110 K CA 1.814 58.142 56.287 0.068 0.000 0.926 110 K CB -0.199 32.395 32.500 0.157 0.000 0.713 110 K HN 0.478 nan 8.250 nan 0.000 0.444 111 K N 0.536 120.870 120.400 -0.110 0.000 2.288 111 K HA -0.007 4.317 4.320 0.007 0.000 0.201 111 K C 1.961 178.445 176.600 -0.193 0.000 1.048 111 K CA 0.649 56.859 56.287 -0.129 0.000 0.956 111 K CB 0.096 32.524 32.500 -0.121 0.000 0.746 111 K HN 0.115 nan 8.250 nan 0.000 0.461 112 L N 0.882 121.920 121.223 -0.310 0.000 2.209 112 L HA 0.050 4.394 4.340 0.007 0.000 0.207 112 L C 0.942 177.662 176.870 -0.251 0.000 1.094 112 L CA 0.082 54.705 54.840 -0.362 0.000 0.790 112 L CB -0.198 41.393 42.059 -0.779 0.000 0.932 112 L HN 0.084 nan 8.230 nan 0.000 0.447 113 L N 0.743 121.794 121.223 -0.287 0.000 2.483 113 L HA -0.062 4.283 4.340 0.007 0.000 0.276 113 L C 1.240 177.987 176.870 -0.205 0.000 1.213 113 L CA 0.564 55.245 54.840 -0.266 0.000 0.843 113 L CB 0.514 42.410 42.059 -0.273 0.000 1.107 113 L HN 0.130 nan 8.230 nan 0.000 0.487 114 K N 1.794 122.038 120.400 -0.261 0.000 2.412 114 K HA 0.106 4.430 4.320 0.007 0.000 0.201 114 K C 0.070 176.538 176.600 -0.219 0.000 1.275 114 K CA -0.321 55.794 56.287 -0.287 0.000 0.910 114 K CB 0.138 32.368 32.500 -0.449 0.000 1.346 114 K HN 0.377 nan 8.250 nan 0.000 0.490 115 Y N 2.872 123.103 120.300 -0.115 0.000 2.620 115 Y HA -0.075 4.480 4.550 0.009 0.000 0.330 115 Y C 1.562 177.417 175.900 -0.074 0.000 1.186 115 Y CA 0.054 58.084 58.100 -0.116 0.000 1.467 115 Y CB 0.899 39.253 38.460 -0.177 0.000 1.262 115 Y HN 0.130 nan 8.280 nan 0.000 0.550 116 K N 2.499 122.971 120.400 0.119 0.000 2.103 116 K HA -0.175 4.150 4.320 0.007 0.000 0.207 116 K C 2.110 178.750 176.600 0.066 0.000 1.048 116 K CA 1.463 57.793 56.287 0.071 0.000 0.930 116 K CB -0.447 32.091 32.500 0.063 0.000 0.716 116 K HN 1.025 nan 8.250 nan 0.000 0.444 117 G N 0.991 109.825 108.800 0.056 0.000 2.440 117 G HA2 -0.266 3.698 3.960 0.007 0.000 0.218 117 G HA3 -0.266 3.698 3.960 0.007 0.000 0.218 117 G C 1.048 175.993 174.900 0.075 0.000 1.154 117 G CA 1.129 46.258 45.100 0.049 0.000 0.767 117 G HN 0.328 nan 8.290 nan 0.000 0.552 118 D N 0.661 121.122 120.400 0.101 0.000 2.117 118 D HA -0.056 4.589 4.640 0.007 0.000 0.197 118 D C 2.522 178.929 176.300 0.179 0.000 0.987 118 D CA 0.875 54.956 54.000 0.134 0.000 0.829 118 D CB -0.124 40.704 40.800 0.048 0.000 0.961 118 D HN 0.328 nan 8.370 nan 0.000 0.460 119 K N 0.521 120.993 120.400 0.120 0.000 2.097 119 K HA -0.090 4.234 4.320 0.007 0.000 0.205 119 K C 2.088 178.781 176.600 0.155 0.000 1.050 119 K CA 0.838 57.215 56.287 0.150 0.000 0.938 119 K CB 0.002 32.553 32.500 0.086 0.000 0.718 119 K HN 0.234 nan 8.250 nan 0.000 0.442 120 E N 0.686 120.945 120.200 0.098 0.000 2.072 120 E HA -0.133 4.221 4.350 0.007 0.000 0.191 120 E C 2.000 178.630 176.600 0.050 0.000 0.985 120 E CA 0.716 57.154 56.400 0.063 0.000 0.801 120 E CB 0.042 29.768 29.700 0.043 0.000 0.750 120 E HN 0.152 nan 8.360 nan 0.000 0.452 121 I N 0.531 121.128 120.570 0.044 0.000 2.315 121 I HA -0.202 3.972 4.170 0.007 0.000 0.248 121 I C 2.185 178.318 176.117 0.026 0.000 1.117 121 I CA 1.053 62.327 61.300 -0.043 0.000 1.404 121 I CB -0.657 37.191 38.000 -0.254 0.000 1.071 121 I HN 0.099 nan 8.210 nan 0.000 0.419 122 F N 2.225 122.172 119.950 -0.004 0.000 2.171 122 F HA -0.217 4.300 4.527 -0.016 0.000 0.300 122 F C 2.472 178.309 175.800 0.061 0.000 1.090 122 F CA 1.775 59.823 58.000 0.079 0.000 1.293 122 F CB -0.323 38.833 39.000 0.259 0.000 1.013 122 F HN 0.073 nan 8.300 nan 0.000 0.486 123 E N 0.707 120.923 120.200 0.026 0.000 2.047 123 E HA -0.178 4.176 4.350 0.007 0.000 0.191 123 E C 2.139 178.667 176.600 -0.120 0.000 0.987 123 E CA 1.696 58.034 56.400 -0.103 0.000 0.799 123 E CB -0.300 29.382 29.700 -0.031 0.000 0.752 123 E HN 0.357 nan 8.360 nan 0.000 0.449 124 K N -0.106 120.248 120.400 -0.077 0.000 2.057 124 K HA -0.089 4.236 4.320 0.007 0.000 0.207 124 K C 2.151 178.681 176.600 -0.117 0.000 1.049 124 K CA 1.164 57.393 56.287 -0.097 0.000 0.931 124 K CB -0.250 32.194 32.500 -0.093 0.000 0.714 124 K HN 0.192 nan 8.250 nan 0.000 0.440 125 A N 1.466 124.236 122.820 -0.084 0.000 1.933 125 A HA -0.142 4.182 4.320 0.007 0.000 0.218 125 A C 2.118 179.645 177.584 -0.095 0.000 1.175 125 A CA 1.273 53.300 52.037 -0.016 0.000 0.628 125 A CB -0.592 18.488 19.000 0.133 0.000 0.814 125 A HN 0.158 nan 8.150 nan 0.000 0.444 126 L N -0.939 120.154 121.223 -0.217 0.000 2.056 126 L HA -0.186 4.158 4.340 0.007 0.000 0.207 126 L C 2.606 179.312 176.870 -0.273 0.000 1.078 126 L CA 1.649 56.294 54.840 -0.325 0.000 0.749 126 L CB -0.455 41.367 42.059 -0.396 0.000 0.901 126 L HN 0.350 nan 8.230 nan 0.000 0.433 127 K N -0.152 120.117 120.400 -0.220 0.000 2.002 127 K HA -0.211 4.113 4.320 0.007 0.000 0.209 127 K C 2.051 178.496 176.600 -0.257 0.000 1.048 127 K CA 1.220 57.387 56.287 -0.201 0.000 0.930 127 K CB -0.322 32.084 32.500 -0.158 0.000 0.714 127 K HN 0.038 nan 8.250 nan 0.000 0.438 128 L N 2.042 123.101 121.223 -0.273 0.000 2.079 128 L HA -0.199 4.145 4.340 0.007 0.000 0.210 128 L C 2.261 178.821 176.870 -0.517 0.000 1.081 128 L CA 1.740 56.334 54.840 -0.410 0.000 0.752 128 L CB -0.387 41.505 42.059 -0.279 0.000 0.896 128 L HN 0.087 nan 8.230 nan 0.000 0.433 129 K N -0.967 119.225 120.400 -0.346 0.000 2.009 129 K HA -0.235 4.090 4.320 0.007 0.000 0.210 129 K C 2.149 178.587 176.600 -0.270 0.000 1.049 129 K CA 1.494 57.584 56.287 -0.327 0.000 0.929 129 K CB -0.175 32.001 32.500 -0.540 0.000 0.714 129 K HN 0.173 nan 8.250 nan 0.000 0.440 130 E N 1.477 121.520 120.200 -0.261 0.000 2.085 130 E HA -0.237 4.117 4.350 0.007 0.000 0.194 130 E C 1.831 178.338 176.600 -0.155 0.000 0.994 130 E CA 1.381 57.672 56.400 -0.181 0.000 0.801 130 E CB -0.096 29.507 29.700 -0.162 0.000 0.743 130 E HN 0.302 nan 8.360 nan 0.000 0.453 131 K N -0.593 119.656 120.400 -0.251 0.000 2.089 131 K HA -0.155 4.169 4.320 0.007 0.000 0.210 131 K C 1.855 178.424 176.600 -0.050 0.000 1.048 131 K CA 1.591 57.730 56.287 -0.247 0.000 0.926 131 K CB -0.302 31.902 32.500 -0.493 0.000 0.714 131 K HN 0.172 nan 8.250 nan 0.000 0.448 132 F N 0.533 120.461 119.950 -0.037 0.000 2.765 132 F HA 0.153 4.686 4.527 0.009 0.000 0.302 132 F C 0.314 176.097 175.800 -0.029 0.000 1.111 132 F CA -0.693 57.294 58.000 -0.021 0.000 1.359 132 F CB 0.577 39.573 39.000 -0.006 0.000 1.097 132 F HN -0.104 nan 8.300 nan 0.000 0.577 133 K N 1.065 121.521 120.400 0.093 0.000 3.016 133 K HA -0.222 4.102 4.320 0.007 0.000 0.262 133 K C -0.036 176.586 176.600 0.037 0.000 1.043 133 K CA 0.203 56.510 56.287 0.034 0.000 0.761 133 K CB -1.873 30.651 32.500 0.041 0.000 1.230 133 K HN 0.310 nan 8.250 nan 0.000 0.485 134 L N 0.000 121.247 121.223 0.040 0.000 2.949 134 L HA 0.000 4.344 4.340 0.007 0.000 0.249 134 L CA 0.000 54.865 54.840 0.041 0.000 0.813 134 L CB 0.000 42.100 42.059 0.069 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502