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 1yen_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYAWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 H N 3.242 122.290 119.070 -0.036 0.000 3.224 2 H HA 0.299 4.855 4.556 -0.001 0.000 0.265 2 H C -1.294 174.009 175.328 -0.041 0.000 1.461 2 H CA 0.084 56.111 56.048 -0.034 0.000 1.509 2 H CB 0.463 30.209 29.762 -0.026 0.000 1.686 2 H HN 0.431 nan 8.280 nan 0.000 0.514 3 L N 5.002 126.154 121.223 -0.119 0.000 2.276 3 L HA 0.102 4.441 4.340 -0.001 0.000 0.286 3 L C 0.754 177.542 176.870 -0.137 0.000 1.024 3 L CA -0.418 54.364 54.840 -0.096 0.000 0.826 3 L CB 1.275 43.274 42.059 -0.099 0.000 1.211 3 L HN 0.530 nan 8.230 nan 0.000 0.422 4 T N 2.275 116.776 114.554 -0.088 0.000 2.855 4 T HA 0.173 4.522 4.350 -0.001 0.000 0.314 4 T C -1.692 172.958 174.700 -0.083 0.000 1.077 4 T CA -0.963 61.085 62.100 -0.087 0.000 1.095 4 T CB 0.724 69.574 68.868 -0.029 0.000 0.987 4 T HN 0.452 nan 8.240 nan 0.000 0.546 5 P HA -0.117 nan 4.420 nan 0.000 0.216 5 P C 1.588 178.853 177.300 -0.057 0.000 1.150 5 P CA 1.040 64.100 63.100 -0.067 0.000 0.843 5 P CB 0.089 31.757 31.700 -0.054 0.000 0.787 6 E N 0.070 120.241 120.200 -0.048 0.000 2.031 6 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 6 E C 1.973 178.541 176.600 -0.054 0.000 0.994 6 E CA 1.241 57.616 56.400 -0.042 0.000 0.800 6 E CB -0.835 28.846 29.700 -0.031 0.000 0.752 6 E HN 0.444 nan 8.360 nan 0.000 0.447 7 E N 0.982 121.145 120.200 -0.061 0.000 2.049 7 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 7 E C 2.138 178.673 176.600 -0.108 0.000 1.007 7 E CA 1.503 57.853 56.400 -0.084 0.000 0.809 7 E CB -0.181 29.473 29.700 -0.078 0.000 0.749 7 E HN 0.061 nan 8.360 nan 0.000 0.450 8 K N 0.727 121.065 120.400 -0.102 0.000 2.089 8 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 8 K C 2.267 178.815 176.600 -0.087 0.000 1.048 8 K CA 1.768 57.990 56.287 -0.108 0.000 0.926 8 K CB -0.058 32.383 32.500 -0.099 0.000 0.714 8 K HN -0.066 nan 8.250 nan 0.000 0.448 9 S N -0.117 115.543 115.700 -0.065 0.000 2.338 9 S HA -0.103 4.366 4.470 -0.001 0.000 0.218 9 S C 1.995 176.574 174.600 -0.034 0.000 1.032 9 S CA 1.076 59.250 58.200 -0.043 0.000 0.999 9 S CB -0.446 62.733 63.200 -0.034 0.000 0.905 9 S HN 0.548 nan 8.310 nan 0.000 0.439 10 A N 1.168 123.962 122.820 -0.044 0.000 1.948 10 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 10 A C 2.263 179.834 177.584 -0.021 0.000 1.177 10 A CA 1.769 53.786 52.037 -0.034 0.000 0.636 10 A CB -0.997 17.973 19.000 -0.050 0.000 0.815 10 A HN 0.339 nan 8.150 nan 0.000 0.449 11 V N -0.569 119.289 119.914 -0.094 0.000 2.227 11 V HA -0.240 3.880 4.120 -0.001 0.000 0.238 11 V C 2.668 178.796 176.094 0.057 0.000 1.039 11 V CA 2.481 64.692 62.300 -0.148 0.000 0.990 11 V CB -1.558 30.063 31.823 -0.338 0.000 0.635 11 V HN 0.590 nan 8.190 nan 0.000 0.453 12 T N 0.740 115.304 114.554 0.016 0.000 2.653 12 T HA -0.349 4.001 4.350 -0.001 0.000 0.267 12 T C 1.952 176.743 174.700 0.151 0.000 1.037 12 T CA 2.153 64.305 62.100 0.087 0.000 1.159 12 T CB -0.715 68.165 68.868 0.020 0.000 0.859 12 T HN 0.608 nan 8.240 nan 0.000 0.449 13 A N 1.368 124.240 122.820 0.087 0.000 1.849 13 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 13 A C 2.321 179.956 177.584 0.086 0.000 1.202 13 A CA 2.048 54.126 52.037 0.068 0.000 0.629 13 A CB -1.132 17.885 19.000 0.029 0.000 0.834 13 A HN 0.460 nan 8.150 nan 0.000 0.447 14 L N -1.206 120.065 121.223 0.080 0.000 2.013 14 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 14 L C 2.377 179.289 176.870 0.068 0.000 1.073 14 L CA 2.386 57.212 54.840 -0.023 0.000 0.753 14 L CB -0.505 41.566 42.059 0.020 0.000 0.890 14 L HN 0.696 nan 8.230 nan 0.000 0.432 15 W N 0.579 121.930 121.300 0.086 0.000 2.387 15 W HA -0.125 4.534 4.660 -0.002 0.000 0.272 15 W C 1.817 178.403 176.519 0.111 0.000 1.224 15 W CA 1.232 58.664 57.345 0.144 0.000 1.210 15 W CB -0.370 29.212 29.460 0.202 0.000 1.125 15 W HN 0.434 nan 8.180 nan 0.000 0.572 16 G N 0.390 109.294 108.800 0.173 0.000 2.679 16 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.212 16 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.212 16 G C 1.462 176.377 174.900 0.024 0.000 1.137 16 G CA 0.384 45.539 45.100 0.091 0.000 0.787 16 G HN 0.248 nan 8.290 nan 0.000 0.534 17 K N -0.374 120.044 120.400 0.031 0.000 2.355 17 K HA 0.235 4.554 4.320 -0.001 0.000 0.198 17 K C 0.248 176.894 176.600 0.076 0.000 1.039 17 K CA -0.276 56.070 56.287 0.098 0.000 1.075 17 K CB 1.178 33.825 32.500 0.245 0.000 0.870 17 K HN 0.100 nan 8.250 nan 0.000 0.540 18 V N 2.814 122.670 119.914 -0.097 0.000 2.775 18 V HA -0.001 4.118 4.120 -0.001 0.000 0.299 18 V C 0.238 176.139 176.094 -0.321 0.000 1.062 18 V CA -0.485 61.648 62.300 -0.279 0.000 1.063 18 V CB 1.035 32.425 31.823 -0.722 0.000 0.994 18 V HN 0.248 nan 8.190 nan 0.000 0.483 19 N N 3.616 122.125 118.700 -0.319 0.000 2.699 19 N HA 0.089 4.829 4.740 -0.001 0.000 0.232 19 N C 0.682 176.047 175.510 -0.240 0.000 1.027 19 N CA -0.125 52.784 53.050 -0.235 0.000 0.920 19 N CB 1.444 39.812 38.487 -0.198 0.000 1.148 19 N HN 0.531 nan 8.380 nan 0.000 0.509 20 V N 0.973 120.764 119.914 -0.206 0.000 2.720 20 V HA -0.114 4.005 4.120 -0.001 0.000 0.256 20 V C 1.204 177.252 176.094 -0.078 0.000 1.082 20 V CA 1.627 63.846 62.300 -0.136 0.000 1.101 20 V CB -0.333 31.491 31.823 0.002 0.000 0.693 20 V HN 0.305 nan 8.190 nan 0.000 0.479 21 D N 0.593 120.950 120.400 -0.072 0.000 2.117 21 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 21 D C 2.226 178.487 176.300 -0.065 0.000 0.982 21 D CA 1.765 55.735 54.000 -0.049 0.000 0.828 21 D CB -0.107 40.669 40.800 -0.040 0.000 0.967 21 D HN 0.825 nan 8.370 nan 0.000 0.464 22 E N 0.174 120.314 120.200 -0.099 0.000 2.060 22 E HA -0.090 4.260 4.350 -0.001 0.000 0.189 22 E C 1.905 178.432 176.600 -0.123 0.000 0.974 22 E CA 0.671 57.011 56.400 -0.101 0.000 0.808 22 E CB 0.016 29.651 29.700 -0.108 0.000 0.768 22 E HN 0.052 nan 8.360 nan 0.000 0.453 23 V N 1.123 120.912 119.914 -0.208 0.000 2.667 23 V HA -0.084 4.035 4.120 -0.001 0.000 0.252 23 V C 2.350 178.381 176.094 -0.104 0.000 1.065 23 V CA 1.734 63.904 62.300 -0.217 0.000 1.083 23 V CB -0.259 31.354 31.823 -0.350 0.000 0.692 23 V HN 0.510 nan 8.190 nan 0.000 0.468 24 G N -0.208 108.546 108.800 -0.077 0.000 2.430 24 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.216 24 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.216 24 G C 1.606 176.486 174.900 -0.033 0.000 1.146 24 G CA 0.767 45.844 45.100 -0.038 0.000 0.793 24 G HN 0.545 nan 8.290 nan 0.000 0.537 25 G N 0.698 109.477 108.800 -0.034 0.000 2.459 25 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 25 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 25 G C 1.569 176.453 174.900 -0.027 0.000 1.183 25 G CA 1.034 46.118 45.100 -0.027 0.000 0.776 25 G HN 0.398 nan 8.290 nan 0.000 0.552 26 E N 0.578 120.764 120.200 -0.023 0.000 2.097 26 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 26 E C 2.933 179.510 176.600 -0.038 0.000 1.000 26 E CA 1.106 57.495 56.400 -0.019 0.000 0.804 26 E CB -0.232 29.488 29.700 0.033 0.000 0.740 26 E HN 0.387 nan 8.360 nan 0.000 0.454 27 A N 1.126 123.924 122.820 -0.036 0.000 1.855 27 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 27 A C 2.205 179.773 177.584 -0.026 0.000 1.191 27 A CA 1.164 53.179 52.037 -0.037 0.000 0.613 27 A CB -0.649 18.326 19.000 -0.042 0.000 0.829 27 A HN 0.249 nan 8.150 nan 0.000 0.442 28 L N 0.168 121.378 121.223 -0.020 0.000 2.093 28 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 28 L C 2.324 179.171 176.870 -0.037 0.000 1.085 28 L CA 2.247 57.079 54.840 -0.013 0.000 0.755 28 L CB -1.013 41.043 42.059 -0.005 0.000 0.904 28 L HN 0.309 nan 8.230 nan 0.000 0.435 29 G N -0.520 108.257 108.800 -0.039 0.000 2.545 29 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 29 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 29 G C 1.737 176.597 174.900 -0.067 0.000 1.218 29 G CA 0.939 46.011 45.100 -0.048 0.000 0.787 29 G HN 0.385 nan 8.290 nan 0.000 0.571 30 R N -0.462 119.990 120.500 -0.079 0.000 2.103 30 R HA -0.101 4.238 4.340 -0.001 0.000 0.242 30 R C 2.601 178.830 176.300 -0.117 0.000 1.142 30 R CA 1.412 57.444 56.100 -0.114 0.000 0.960 30 R CB -0.655 29.570 30.300 -0.125 0.000 0.858 30 R HN 0.374 nan 8.270 nan 0.000 0.439 31 L N 1.243 122.433 121.223 -0.056 0.000 2.021 31 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 31 L C 2.018 178.846 176.870 -0.070 0.000 1.074 31 L CA 1.772 56.609 54.840 -0.006 0.000 0.760 31 L CB -0.310 41.789 42.059 0.067 0.000 0.889 31 L HN 0.184 nan 8.230 nan 0.000 0.433 32 L N -1.835 119.348 121.223 -0.068 0.000 2.275 32 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 32 L C 2.183 178.985 176.870 -0.113 0.000 1.119 32 L CA 0.602 55.398 54.840 -0.072 0.000 0.790 32 L CB -0.517 41.515 42.059 -0.045 0.000 0.919 32 L HN 0.192 nan 8.230 nan 0.000 0.443 33 V N -1.299 118.532 119.914 -0.137 0.000 2.500 33 V HA -0.090 4.029 4.120 -0.001 0.000 0.243 33 V C 2.190 178.137 176.094 -0.245 0.000 1.039 33 V CA 0.818 63.025 62.300 -0.155 0.000 1.053 33 V CB 0.382 32.125 31.823 -0.133 0.000 0.695 33 V HN 0.167 nan 8.190 nan 0.000 0.463 34 V N -1.425 118.257 119.914 -0.386 0.000 3.129 34 V HA -0.035 4.085 4.120 -0.001 0.000 0.259 34 V C 1.031 176.601 176.094 -0.873 0.000 1.116 34 V CA 1.154 63.068 62.300 -0.642 0.000 1.127 34 V CB -0.702 30.610 31.823 -0.852 0.000 0.742 34 V HN 0.619 nan 8.190 nan 0.000 0.474 35 Y N -0.632 119.456 120.300 -0.352 0.000 2.634 35 Y HA 0.710 5.258 4.550 -0.002 0.000 0.292 35 Y C 1.609 176.949 175.900 -0.935 0.000 0.996 35 Y CA -0.875 56.725 58.100 -0.833 0.000 1.165 35 Y CB -0.424 37.495 38.460 -0.900 0.000 1.194 35 Y HN 0.048 nan 8.280 nan 0.000 0.585 36 A N 0.882 123.503 122.820 -0.332 0.000 1.885 36 A HA -0.366 3.953 4.320 -0.001 0.000 0.260 36 A C 1.928 179.461 177.584 -0.086 0.000 2.398 36 A CA 3.133 55.089 52.037 -0.134 0.000 0.786 36 A CB -1.628 17.381 19.000 0.014 0.000 0.834 36 A HN 0.899 nan 8.150 nan 0.000 0.548 37 W N 0.331 121.679 121.300 0.080 0.000 2.364 37 W HA -0.037 4.621 4.660 -0.003 0.000 0.281 37 W C 1.488 178.012 176.519 0.007 0.000 1.219 37 W CA 1.559 58.916 57.345 0.019 0.000 1.220 37 W CB -1.549 27.916 29.460 0.010 0.000 1.127 37 W HN 0.614 nan 8.180 nan 0.000 0.556 38 T N -0.425 113.927 114.554 -0.336 0.000 4.029 38 T HA 0.184 4.533 4.350 -0.001 0.000 0.226 38 T C 0.764 175.578 174.700 0.189 0.000 0.838 38 T CA 0.341 62.477 62.100 0.059 0.000 0.907 38 T CB -0.467 68.409 68.868 0.013 0.000 1.296 38 T HN 0.584 nan 8.240 nan 0.000 0.711 39 Q N 0.013 119.868 119.800 0.091 0.000 2.215 39 Q HA 0.169 4.509 4.340 -0.001 0.000 0.257 39 Q C 2.164 178.160 176.000 -0.005 0.000 0.792 39 Q CA -0.330 55.554 55.803 0.135 0.000 0.958 39 Q CB 0.398 29.174 28.738 0.063 0.000 1.158 39 Q HN 0.684 nan 8.270 nan 0.000 0.490 40 R N 0.180 120.551 120.500 -0.214 0.000 2.397 40 R HA -0.076 4.263 4.340 -0.001 0.000 0.213 40 R C 0.279 176.282 176.300 -0.496 0.000 1.102 40 R CA 1.208 57.074 56.100 -0.390 0.000 1.040 40 R CB -0.118 29.860 30.300 -0.537 0.000 0.844 40 R HN 0.092 nan 8.270 nan 0.000 0.478 41 F N -0.821 119.011 119.950 -0.197 0.000 2.724 41 F HA 0.315 4.842 4.527 0.001 0.000 0.306 41 F C 0.126 175.239 175.800 -1.144 0.000 1.100 41 F CA -0.747 56.891 58.000 -0.603 0.000 1.255 41 F CB 0.593 39.186 39.000 -0.678 0.000 1.072 41 F HN -0.113 nan 8.300 nan 0.000 0.589 42 F N 0.087 119.932 119.950 -0.175 0.000 2.749 42 F HA 0.226 4.752 4.527 -0.002 0.000 0.380 42 F C 1.354 176.987 175.800 -0.278 0.000 1.365 42 F CA -0.727 56.964 58.000 -0.514 0.000 1.186 42 F CB -0.408 37.894 39.000 -1.164 0.000 1.080 42 F HN -0.047 nan 8.300 nan 0.000 0.513 43 E N -0.403 119.780 120.200 -0.029 0.000 2.463 43 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 43 E C 1.686 178.339 176.600 0.088 0.000 1.045 43 E CA 1.232 57.653 56.400 0.034 0.000 0.872 43 E CB -0.141 29.566 29.700 0.010 0.000 0.797 43 E HN 0.436 nan 8.360 nan 0.000 0.538 44 S N -0.226 115.541 115.700 0.111 0.000 2.603 44 S HA 0.020 4.489 4.470 -0.001 0.000 0.220 44 S C 0.955 175.822 174.600 0.445 0.000 0.967 44 S CA -0.336 57.997 58.200 0.221 0.000 0.920 44 S CB -0.300 63.019 63.200 0.198 0.000 0.773 44 S HN 0.171 nan 8.310 nan 0.000 0.529 45 F N 2.371 122.371 119.950 0.083 0.000 2.765 45 F HA 0.440 4.966 4.527 -0.001 0.000 0.302 45 F C 1.874 177.695 175.800 0.035 0.000 1.111 45 F CA -0.629 57.405 58.000 0.056 0.000 1.359 45 F CB -0.454 38.580 39.000 0.057 0.000 1.097 45 F HN 0.446 nan 8.300 nan 0.000 0.577 46 G N 0.282 109.205 108.800 0.205 0.000 2.562 46 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.250 46 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.250 46 G C -0.389 174.572 174.900 0.101 0.000 1.269 46 G CA -0.340 44.829 45.100 0.114 0.000 0.919 46 G HN 0.166 nan 8.290 nan 0.000 0.574 47 D N 0.507 120.946 120.400 0.064 0.000 2.648 47 D HA 0.256 4.895 4.640 -0.001 0.000 0.229 47 D C 0.957 177.293 176.300 0.060 0.000 1.119 47 D CA 0.869 54.898 54.000 0.050 0.000 0.850 47 D CB -0.003 40.815 40.800 0.030 0.000 1.169 47 D HN 0.584 nan 8.370 nan 0.000 0.489 48 L N 2.627 123.882 121.223 0.052 0.000 3.088 48 L HA 0.061 4.400 4.340 -0.001 0.000 0.337 48 L C 1.032 177.918 176.870 0.026 0.000 1.293 48 L CA -0.194 54.675 54.840 0.048 0.000 0.784 48 L CB 0.358 42.459 42.059 0.070 0.000 1.215 48 L HN 0.297 nan 8.230 nan 0.000 0.581 49 S N -2.443 113.268 115.700 0.018 0.000 2.502 49 S HA 0.146 4.616 4.470 -0.001 0.000 0.215 49 S C 0.842 175.442 174.600 0.001 0.000 1.009 49 S CA 0.291 58.497 58.200 0.010 0.000 0.908 49 S CB 0.303 63.510 63.200 0.012 0.000 0.801 49 S HN 0.446 nan 8.310 nan 0.000 0.505 50 T N -1.958 112.594 114.554 -0.003 0.000 2.896 50 T HA 0.578 4.928 4.350 -0.001 0.000 0.297 50 T C -2.757 171.932 174.700 -0.019 0.000 1.108 50 T CA -1.817 60.275 62.100 -0.012 0.000 1.004 50 T CB 1.630 70.492 68.868 -0.011 0.000 1.159 50 T HN -0.278 nan 8.240 nan 0.000 0.499 51 P HA -0.108 nan 4.420 nan 0.000 0.216 51 P C 1.089 178.369 177.300 -0.033 0.000 1.157 51 P CA 1.189 64.265 63.100 -0.040 0.000 0.880 51 P CB -0.006 31.665 31.700 -0.048 0.000 0.791 52 D N -1.051 119.332 120.400 -0.027 0.000 2.182 52 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 52 D C 1.928 178.217 176.300 -0.018 0.000 0.986 52 D CA 1.552 55.538 54.000 -0.024 0.000 0.847 52 D CB -0.532 40.256 40.800 -0.020 0.000 0.942 52 D HN 0.106 nan 8.370 nan 0.000 0.467 53 A N 0.487 123.300 122.820 -0.012 0.000 1.897 53 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 53 A C 2.552 180.135 177.584 -0.002 0.000 1.181 53 A CA 0.934 52.968 52.037 -0.004 0.000 0.620 53 A CB -0.623 18.380 19.000 0.004 0.000 0.821 53 A HN 0.123 nan 8.150 nan 0.000 0.443 54 V N 0.109 120.020 119.914 -0.005 0.000 2.261 54 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 54 V C 2.666 178.752 176.094 -0.014 0.000 1.047 54 V CA 2.077 64.376 62.300 -0.002 0.000 1.015 54 V CB -0.698 31.115 31.823 -0.016 0.000 0.642 54 V HN 0.488 nan 8.190 nan 0.000 0.446 55 M N 0.589 120.173 119.600 -0.027 0.000 2.213 55 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 55 M C 2.069 178.351 176.300 -0.030 0.000 1.062 55 M CA 1.889 57.169 55.300 -0.033 0.000 1.105 55 M CB -1.682 30.893 32.600 -0.040 0.000 1.385 55 M HN 0.443 nan 8.290 nan 0.000 0.417 56 G N -0.347 108.437 108.800 -0.026 0.000 3.088 56 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 56 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 56 G C 0.611 175.491 174.900 -0.032 0.000 1.159 56 G CA -0.280 44.804 45.100 -0.028 0.000 0.760 56 G HN 0.378 nan 8.290 nan 0.000 0.550 57 N N 1.239 119.920 118.700 -0.031 0.000 2.452 57 N HA 0.102 4.842 4.740 -0.001 0.000 0.266 57 N C -1.548 173.912 175.510 -0.083 0.000 1.209 57 N CA -1.293 51.731 53.050 -0.044 0.000 0.929 57 N CB 1.971 40.446 38.487 -0.020 0.000 1.063 57 N HN -0.111 nan 8.380 nan 0.000 0.472 58 P HA -0.103 nan 4.420 nan 0.000 0.215 58 P C 0.822 178.016 177.300 -0.177 0.000 1.153 58 P CA 1.611 64.647 63.100 -0.107 0.000 0.853 58 P CB 0.325 31.974 31.700 -0.087 0.000 0.788 59 K N -0.719 119.507 120.400 -0.289 0.000 2.147 59 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 59 K C 1.902 178.103 176.600 -0.665 0.000 1.049 59 K CA 1.123 57.064 56.287 -0.578 0.000 0.936 59 K CB -0.759 31.239 32.500 -0.837 0.000 0.722 59 K HN 0.041 nan 8.250 nan 0.000 0.446 60 V N 1.851 121.531 119.914 -0.390 0.000 2.270 60 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 60 V C 2.036 178.101 176.094 -0.049 0.000 1.043 60 V CA 1.680 63.911 62.300 -0.114 0.000 1.014 60 V CB -0.395 31.426 31.823 -0.003 0.000 0.645 60 V HN 0.277 nan 8.190 nan 0.000 0.447 61 K N 0.490 120.849 120.400 -0.069 0.000 2.074 61 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 61 K C 2.287 178.869 176.600 -0.030 0.000 1.048 61 K CA 1.690 57.951 56.287 -0.043 0.000 0.926 61 K CB -0.508 31.964 32.500 -0.047 0.000 0.713 61 K HN 0.484 nan 8.250 nan 0.000 0.444 62 A N 0.976 123.767 122.820 -0.049 0.000 1.877 62 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 62 A C 2.008 179.624 177.584 0.054 0.000 1.186 62 A CA 1.876 53.905 52.037 -0.013 0.000 0.620 62 A CB -0.738 18.239 19.000 -0.039 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.383 118.666 119.070 -0.035 0.000 2.357 63 H HA 0.006 4.562 4.556 -0.001 0.000 0.301 63 H C 2.190 177.574 175.328 0.094 0.000 1.082 63 H CA 1.733 57.834 56.048 0.089 0.000 1.342 63 H CB -0.615 29.295 29.762 0.247 0.000 1.389 63 H HN 0.336 nan 8.280 nan 0.000 0.511 64 G N 0.354 109.155 108.800 0.001 0.000 2.422 64 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 64 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 64 G C 1.725 176.604 174.900 -0.036 0.000 1.146 64 G CA 0.750 45.821 45.100 -0.048 0.000 0.769 64 G HN 0.431 nan 8.290 nan 0.000 0.547 65 K N 0.429 120.822 120.400 -0.012 0.000 2.063 65 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 65 K C 2.423 179.037 176.600 0.025 0.000 1.048 65 K CA 1.512 57.805 56.287 0.009 0.000 0.928 65 K CB -0.192 32.315 32.500 0.011 0.000 0.713 65 K HN 0.257 nan 8.250 nan 0.000 0.442 66 K N 0.194 120.594 120.400 -0.000 0.000 1.991 66 K HA -0.143 4.176 4.320 -0.001 0.000 0.212 66 K C 1.994 178.604 176.600 0.017 0.000 1.049 66 K CA 1.689 57.984 56.287 0.014 0.000 0.932 66 K CB -0.113 32.379 32.500 -0.013 0.000 0.717 66 K HN -0.016 nan 8.250 nan 0.000 0.441 67 V N 1.823 121.696 119.914 -0.068 0.000 2.282 67 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 67 V C 2.304 178.469 176.094 0.119 0.000 1.057 67 V CA 1.683 63.983 62.300 0.001 0.000 1.032 67 V CB -0.365 31.427 31.823 -0.053 0.000 0.645 67 V HN 0.398 nan 8.190 nan 0.000 0.447 68 L N 0.070 121.361 121.223 0.114 0.000 2.191 68 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 68 L C 2.480 179.542 176.870 0.320 0.000 1.103 68 L CA 1.638 56.612 54.840 0.223 0.000 0.769 68 L CB -1.111 41.044 42.059 0.160 0.000 0.908 68 L HN 0.525 nan 8.230 nan 0.000 0.438 69 G N -0.570 108.363 108.800 0.221 0.000 2.404 69 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 69 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 69 G C 1.760 176.800 174.900 0.235 0.000 1.174 69 G CA 0.714 45.944 45.100 0.216 0.000 0.780 69 G HN 0.467 nan 8.290 nan 0.000 0.537 70 A N 0.157 123.117 122.820 0.232 0.000 1.933 70 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 70 A C 2.165 179.960 177.584 0.351 0.000 1.175 70 A CA 1.458 53.663 52.037 0.281 0.000 0.628 70 A CB -0.536 18.633 19.000 0.280 0.000 0.814 70 A HN 0.344 nan 8.150 nan 0.000 0.444 71 F N 0.740 120.794 119.950 0.173 0.000 2.051 71 F HA -0.166 4.360 4.527 -0.001 0.000 0.296 71 F C 2.786 178.601 175.800 0.025 0.000 1.122 71 F CA 2.077 60.143 58.000 0.110 0.000 1.201 71 F CB -0.345 38.693 39.000 0.063 0.000 0.978 71 F HN 0.195 nan 8.300 nan 0.000 0.472 72 S N -0.251 115.643 115.700 0.325 0.000 2.387 72 S HA -0.270 4.199 4.470 -0.001 0.000 0.230 72 S C 1.464 176.102 174.600 0.063 0.000 1.035 72 S CA 1.860 60.184 58.200 0.208 0.000 1.014 72 S CB -0.534 62.968 63.200 0.505 0.000 0.836 72 S HN 0.441 nan 8.310 nan 0.000 0.466 73 D N 0.069 120.534 120.400 0.109 0.000 2.224 73 D HA 0.069 4.708 4.640 -0.001 0.000 0.205 73 D C 2.003 178.296 176.300 -0.010 0.000 0.965 73 D CA 0.900 54.942 54.000 0.070 0.000 0.852 73 D CB -0.336 40.517 40.800 0.088 0.000 0.947 73 D HN 0.424 nan 8.370 nan 0.000 0.494 74 G N -0.033 108.707 108.800 -0.101 0.000 2.464 74 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.217 74 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.217 74 G C 1.460 176.217 174.900 -0.238 0.000 1.138 74 G CA -0.007 44.956 45.100 -0.230 0.000 0.793 74 G HN 0.238 nan 8.290 nan 0.000 0.539 75 L N 0.586 121.622 121.223 -0.312 0.000 2.362 75 L HA 0.045 4.384 4.340 -0.001 0.000 0.219 75 L C 2.811 179.544 176.870 -0.228 0.000 1.134 75 L CA 0.719 55.366 54.840 -0.321 0.000 0.807 75 L CB -0.133 41.640 42.059 -0.476 0.000 0.927 75 L HN 0.318 nan 8.230 nan 0.000 0.447 76 A N -1.552 121.146 122.820 -0.203 0.000 2.337 76 A HA 0.051 4.370 4.320 -0.001 0.000 0.227 76 A C -0.105 177.076 177.584 -0.672 0.000 1.259 76 A CA 0.128 51.963 52.037 -0.337 0.000 0.870 76 A CB -0.523 18.297 19.000 -0.301 0.000 0.927 76 A HN 0.512 nan 8.150 nan 0.000 0.497 77 H N -1.335 117.636 119.070 -0.165 0.000 2.696 77 H HA 0.271 4.826 4.556 -0.001 0.000 0.221 77 H C 0.541 175.763 175.328 -0.177 0.000 1.399 77 H CA -0.393 55.555 56.048 -0.165 0.000 1.408 77 H CB 0.193 29.836 29.762 -0.197 0.000 1.853 77 H HN 0.172 nan 8.280 nan 0.000 0.546 78 L N -0.128 121.037 121.223 -0.097 0.000 2.291 78 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 78 L C 1.107 177.926 176.870 -0.086 0.000 1.120 78 L CA 1.147 55.921 54.840 -0.111 0.000 0.799 78 L CB 0.178 42.158 42.059 -0.131 0.000 0.925 78 L HN 0.563 nan 8.230 nan 0.000 0.446 79 D N -0.361 119.998 120.400 -0.068 0.000 2.340 79 D HA -0.038 4.601 4.640 -0.001 0.000 0.220 79 D C 0.355 176.622 176.300 -0.055 0.000 1.039 79 D CA 0.484 54.447 54.000 -0.061 0.000 0.866 79 D CB 0.249 41.014 40.800 -0.059 0.000 0.913 79 D HN 0.184 nan 8.370 nan 0.000 0.523 80 N N 0.294 118.959 118.700 -0.058 0.000 2.604 80 N HA 0.064 4.803 4.740 -0.001 0.000 0.284 80 N C 1.044 176.477 175.510 -0.129 0.000 1.716 80 N CA -0.027 52.974 53.050 -0.081 0.000 0.859 80 N CB 0.007 38.449 38.487 -0.075 0.000 1.403 80 N HN -0.099 nan 8.380 nan 0.000 0.501 81 L N 0.038 121.195 121.223 -0.110 0.000 2.042 81 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 81 L C 2.135 178.982 176.870 -0.037 0.000 1.076 81 L CA 1.113 55.892 54.840 -0.102 0.000 0.749 81 L CB -0.266 41.803 42.059 0.017 0.000 0.893 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 K N 0.287 120.666 120.400 -0.035 0.000 2.020 82 K HA -0.186 4.133 4.320 -0.001 0.000 0.212 82 K C 2.142 178.756 176.600 0.023 0.000 1.050 82 K CA 1.671 57.957 56.287 -0.001 0.000 0.929 82 K CB -0.555 31.863 32.500 -0.137 0.000 0.714 82 K HN 0.441 nan 8.250 nan 0.000 0.443 83 G N 0.036 108.804 108.800 -0.053 0.000 2.414 83 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 83 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 83 G C 1.408 176.225 174.900 -0.139 0.000 1.188 83 G CA 1.318 46.377 45.100 -0.068 0.000 0.783 83 G HN 0.257 nan 8.290 nan 0.000 0.537 84 T N 1.033 115.411 114.554 -0.292 0.000 2.760 84 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 84 T C 1.523 175.936 174.700 -0.478 0.000 1.047 84 T CA 1.100 62.901 62.100 -0.497 0.000 1.139 84 T CB -0.260 68.135 68.868 -0.788 0.000 0.855 84 T HN 0.228 nan 8.240 nan 0.000 0.471 85 F N 0.174 120.088 119.950 -0.061 0.000 2.653 85 F HA 0.603 5.130 4.527 -0.001 0.000 0.304 85 F C 1.986 177.791 175.800 0.008 0.000 1.092 85 F CA -1.204 56.772 58.000 -0.041 0.000 1.279 85 F CB -0.714 38.238 39.000 -0.080 0.000 1.044 85 F HN 0.079 nan 8.300 nan 0.000 0.564 86 A N 0.460 123.370 122.820 0.150 0.000 1.873 86 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 86 A C 2.341 179.997 177.584 0.119 0.000 1.193 86 A CA 2.756 54.873 52.037 0.133 0.000 0.629 86 A CB -1.341 17.711 19.000 0.087 0.000 0.826 86 A HN 0.379 nan 8.150 nan 0.000 0.447 87 T N -2.284 112.326 114.554 0.094 0.000 2.929 87 T HA -0.048 4.301 4.350 -0.001 0.000 0.271 87 T C 1.480 176.255 174.700 0.126 0.000 1.085 87 T CA 1.439 63.591 62.100 0.088 0.000 1.125 87 T CB -0.149 68.756 68.868 0.062 0.000 0.874 87 T HN 0.177 nan 8.240 nan 0.000 0.494 88 L N 0.817 122.147 121.223 0.179 0.000 2.513 88 L HA 0.423 4.762 4.340 -0.001 0.000 0.222 88 L C 2.500 179.543 176.870 0.289 0.000 1.096 88 L CA 0.694 55.677 54.840 0.238 0.000 0.857 88 L CB -0.420 41.795 42.059 0.260 0.000 1.026 88 L HN 0.336 nan 8.230 nan 0.000 0.469 89 S N -0.525 115.295 115.700 0.201 0.000 2.335 89 S HA -0.187 4.282 4.470 -0.001 0.000 0.217 89 S C 1.832 176.557 174.600 0.208 0.000 1.032 89 S CA 1.443 59.773 58.200 0.218 0.000 0.985 89 S CB -0.231 63.098 63.200 0.214 0.000 0.896 89 S HN 0.513 nan 8.310 nan 0.000 0.445 90 E N 0.301 120.578 120.200 0.129 0.000 2.086 90 E HA -0.220 4.129 4.350 -0.001 0.000 0.200 90 E C 2.060 178.659 176.600 -0.002 0.000 1.012 90 E CA 1.624 58.053 56.400 0.049 0.000 0.812 90 E CB -0.369 29.364 29.700 0.055 0.000 0.743 90 E HN 0.480 nan 8.360 nan 0.000 0.453 91 L N 0.354 121.604 121.223 0.046 0.000 1.989 91 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 91 L C 1.970 178.788 176.870 -0.087 0.000 1.071 91 L CA 2.061 56.885 54.840 -0.026 0.000 0.749 91 L CB -0.382 41.669 42.059 -0.013 0.000 0.890 91 L HN 0.143 nan 8.230 nan 0.000 0.431 92 H N -2.231 116.825 119.070 -0.022 0.000 2.489 92 H HA -0.149 4.406 4.556 -0.002 0.000 0.293 92 H C 2.240 177.468 175.328 -0.166 0.000 1.066 92 H CA 1.484 57.538 56.048 0.011 0.000 1.305 92 H CB -0.353 29.573 29.762 0.274 0.000 1.386 92 H HN 0.557 nan 8.280 nan 0.000 0.551 93 C N 0.076 119.171 119.300 -0.342 0.000 2.668 93 C HA -0.050 4.409 4.460 -0.001 0.000 0.283 93 C C 2.215 176.947 174.990 -0.430 0.000 1.317 93 C CA 0.673 59.194 59.018 -0.830 0.000 1.696 93 C CB -0.339 26.592 27.740 -1.348 0.000 2.138 93 C HN 0.504 nan 8.230 nan 0.000 0.520 94 D N 0.729 120.956 120.400 -0.289 0.000 2.117 94 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 94 D C 2.105 178.220 176.300 -0.309 0.000 0.982 94 D CA 1.252 55.152 54.000 -0.166 0.000 0.828 94 D CB -0.285 40.492 40.800 -0.039 0.000 0.967 94 D HN 0.367 nan 8.370 nan 0.000 0.464 95 K N -0.309 119.879 120.400 -0.353 0.000 2.244 95 K HA 0.257 4.577 4.320 -0.001 0.000 0.200 95 K C 1.959 178.215 176.600 -0.574 0.000 1.052 95 K CA 0.240 56.296 56.287 -0.385 0.000 0.980 95 K CB 0.100 32.476 32.500 -0.206 0.000 0.838 95 K HN 0.163 nan 8.250 nan 0.000 0.481 96 L N -0.182 120.732 121.223 -0.514 0.000 2.638 96 L HA 0.186 4.525 4.340 -0.001 0.000 0.232 96 L C -0.482 176.253 176.870 -0.225 0.000 1.099 96 L CA -0.169 54.460 54.840 -0.353 0.000 0.883 96 L CB -0.282 41.604 42.059 -0.289 0.000 1.136 96 L HN 0.257 nan 8.230 nan 0.000 0.492 97 H N -0.182 118.856 119.070 -0.053 0.000 2.677 97 H HA -0.103 4.452 4.556 -0.001 0.000 0.321 97 H C -0.425 174.927 175.328 0.040 0.000 1.171 97 H CA 0.140 56.186 56.048 -0.003 0.000 1.139 97 H CB -1.989 27.790 29.762 0.028 0.000 1.515 97 H HN 0.044 nan 8.280 nan 0.000 0.423 98 V N 1.426 121.387 119.914 0.078 0.000 2.394 98 V HA 0.081 4.200 4.120 -0.001 0.000 0.282 98 V C 0.878 176.980 176.094 0.013 0.000 1.031 98 V CA -0.705 61.541 62.300 -0.089 0.000 0.881 98 V CB 2.073 33.762 31.823 -0.224 0.000 0.982 98 V HN 0.348 nan 8.190 nan 0.000 0.451 99 D N 7.290 127.671 120.400 -0.031 0.000 2.358 99 D HA 0.151 4.790 4.640 -0.001 0.000 0.258 99 D C -1.500 174.561 176.300 -0.398 0.000 1.223 99 D CA -1.867 52.069 54.000 -0.106 0.000 0.886 99 D CB 1.866 42.641 40.800 -0.042 0.000 1.120 99 D HN 0.195 nan 8.370 nan 0.000 0.482 100 P HA -0.207 nan 4.420 nan 0.000 0.218 100 P C 0.925 177.875 177.300 -0.583 0.000 1.147 100 P CA 1.095 63.673 63.100 -0.870 0.000 0.827 100 P CB 0.278 31.617 31.700 -0.602 0.000 0.778 101 E N -0.489 119.516 120.200 -0.325 0.000 2.331 101 E HA -0.164 4.185 4.350 -0.001 0.000 0.199 101 E C 1.130 177.652 176.600 -0.130 0.000 1.008 101 E CA 1.154 57.452 56.400 -0.169 0.000 0.843 101 E CB -1.074 28.558 29.700 -0.114 0.000 0.761 101 E HN 0.345 nan 8.360 nan 0.000 0.507 102 N N -1.215 117.356 118.700 -0.215 0.000 2.398 102 N HA 0.007 4.746 4.740 -0.001 0.000 0.188 102 N C 0.300 175.819 175.510 0.016 0.000 1.122 102 N CA -0.035 52.981 53.050 -0.056 0.000 0.866 102 N CB 0.125 38.609 38.487 -0.005 0.000 0.970 102 N HN 0.094 nan 8.380 nan 0.000 0.462 103 F N 0.906 120.848 119.950 -0.013 0.000 2.416 103 F HA 0.146 4.673 4.527 -0.000 0.000 0.296 103 F C 2.031 177.832 175.800 0.002 0.000 1.099 103 F CA 0.426 58.410 58.000 -0.027 0.000 1.427 103 F CB -0.243 38.710 39.000 -0.079 0.000 1.079 103 F HN -0.031 nan 8.300 nan 0.000 0.536 104 R N 0.074 120.673 120.500 0.165 0.000 2.075 104 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 104 R C 2.197 178.552 176.300 0.091 0.000 1.126 104 R CA 1.084 57.251 56.100 0.112 0.000 0.963 104 R CB -0.708 29.630 30.300 0.064 0.000 0.858 104 R HN 0.281 nan 8.270 nan 0.000 0.435 105 L N 0.647 121.900 121.223 0.050 0.000 1.989 105 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 105 L C 2.480 179.417 176.870 0.110 0.000 1.071 105 L CA 0.958 55.803 54.840 0.008 0.000 0.749 105 L CB -0.545 41.424 42.059 -0.150 0.000 0.890 105 L HN 0.200 nan 8.230 nan 0.000 0.431 106 L N 0.217 121.518 121.223 0.130 0.000 2.131 106 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 106 L C 2.235 179.157 176.870 0.087 0.000 1.092 106 L CA 2.082 56.996 54.840 0.123 0.000 0.759 106 L CB -1.081 41.061 42.059 0.139 0.000 0.903 106 L HN 0.120 nan 8.230 nan 0.000 0.435 107 G N -0.692 108.173 108.800 0.108 0.000 2.422 107 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 107 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 107 G C 1.439 176.401 174.900 0.102 0.000 1.140 107 G CA 0.707 45.872 45.100 0.108 0.000 0.775 107 G HN 0.455 nan 8.290 nan 0.000 0.545 108 N N -0.023 118.744 118.700 0.112 0.000 2.333 108 N HA -0.021 4.718 4.740 -0.001 0.000 0.178 108 N C 2.301 177.870 175.510 0.097 0.000 1.018 108 N CA 0.464 53.585 53.050 0.117 0.000 0.882 108 N CB 0.048 38.613 38.487 0.131 0.000 0.984 108 N HN 0.155 nan 8.380 nan 0.000 0.434 109 V N 1.385 121.359 119.914 0.101 0.000 2.515 109 V HA -0.141 3.978 4.120 -0.001 0.000 0.250 109 V C 2.304 178.396 176.094 -0.004 0.000 1.058 109 V CA 0.808 63.146 62.300 0.063 0.000 1.064 109 V CB -0.411 31.458 31.823 0.077 0.000 0.675 109 V HN 0.181 nan 8.190 nan 0.000 0.461 110 L N 0.101 121.317 121.223 -0.012 0.000 1.961 110 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 110 L C 2.415 179.238 176.870 -0.078 0.000 1.072 110 L CA 1.967 56.769 54.840 -0.063 0.000 0.749 110 L CB -0.603 41.382 42.059 -0.123 0.000 0.889 110 L HN 0.098 nan 8.230 nan 0.000 0.432 111 V N -0.646 119.254 119.914 -0.024 0.000 2.370 111 V HA -0.436 3.683 4.120 -0.001 0.000 0.252 111 V C 2.672 178.639 176.094 -0.212 0.000 1.068 111 V CA 2.033 64.314 62.300 -0.032 0.000 1.061 111 V CB -0.974 30.951 31.823 0.170 0.000 0.656 111 V HN 0.723 nan 8.190 nan 0.000 0.455 112 C N -1.106 118.130 119.300 -0.106 0.000 2.432 112 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 112 C C 2.723 177.614 174.990 -0.164 0.000 1.249 112 C CA 1.030 59.975 59.018 -0.121 0.000 1.725 112 C CB -0.757 26.946 27.740 -0.063 0.000 2.028 112 C HN 0.456 nan 8.230 nan 0.000 0.477 113 V N 0.892 120.729 119.914 -0.128 0.000 2.427 113 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 113 V C 2.267 178.345 176.094 -0.027 0.000 1.051 113 V CA 1.681 63.950 62.300 -0.052 0.000 1.048 113 V CB -0.540 31.271 31.823 -0.021 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 L N 0.007 121.107 121.223 -0.205 0.000 2.083 114 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 114 L C 2.680 179.368 176.870 -0.302 0.000 1.083 114 L CA 1.543 56.278 54.840 -0.176 0.000 0.752 114 L CB -0.770 41.112 42.059 -0.295 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -1.334 121.018 122.820 -0.779 0.000 2.015 115 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 115 A C 2.235 179.765 177.584 -0.091 0.000 1.163 115 A CA 1.295 53.017 52.037 -0.524 0.000 0.646 115 A CB -0.831 17.903 19.000 -0.444 0.000 0.806 115 A HN 0.489 nan 8.150 nan 0.000 0.448 116 H N -1.616 117.338 119.070 -0.194 0.000 2.395 116 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 116 H C 1.847 177.019 175.328 -0.260 0.000 1.070 116 H CA 1.572 57.502 56.048 -0.197 0.000 1.356 116 H CB -0.036 29.587 29.762 -0.232 0.000 1.401 116 H HN 0.638 nan 8.280 nan 0.000 0.524 117 H N -0.884 118.049 119.070 -0.228 0.000 2.372 117 H HA -0.069 4.486 4.556 -0.001 0.000 0.301 117 H C 1.802 176.846 175.328 -0.474 0.000 1.065 117 H CA 1.141 56.918 56.048 -0.452 0.000 1.364 117 H CB -0.044 29.318 29.762 -0.668 0.000 1.406 117 H HN 0.346 nan 8.280 nan 0.000 0.521 118 F N 0.247 120.227 119.950 0.050 0.000 2.619 118 F HA 0.163 4.690 4.527 -0.001 0.000 0.293 118 F C 1.997 177.825 175.800 0.047 0.000 1.119 118 F CA 0.579 58.616 58.000 0.063 0.000 1.445 118 F CB -0.143 38.934 39.000 0.129 0.000 1.119 118 F HN 0.248 nan 8.300 nan 0.000 0.573 119 G N 1.979 110.877 108.800 0.163 0.000 2.611 119 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.301 119 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.301 119 G C 1.412 176.416 174.900 0.174 0.000 1.233 119 G CA 0.687 45.856 45.100 0.115 0.000 0.993 119 G HN 0.288 nan 8.290 nan 0.000 0.553 120 K N 1.249 121.720 120.400 0.118 0.000 2.189 120 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 120 K C 2.014 178.691 176.600 0.128 0.000 1.046 120 K CA 2.734 59.086 56.287 0.107 0.000 0.928 120 K CB -0.728 31.815 32.500 0.072 0.000 0.720 120 K HN 0.761 nan 8.250 nan 0.000 0.458 121 E N -0.265 120.033 120.200 0.164 0.000 2.204 121 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 121 E C 0.163 176.855 176.600 0.154 0.000 0.989 121 E CA 0.224 56.711 56.400 0.145 0.000 0.824 121 E CB -0.129 29.675 29.700 0.173 0.000 0.756 121 E HN 0.356 nan 8.360 nan 0.000 0.477 122 F N 2.411 122.417 119.950 0.094 0.000 2.705 122 F HA 0.055 4.581 4.527 -0.001 0.000 0.355 122 F C 0.128 175.971 175.800 0.071 0.000 1.172 122 F CA -0.225 57.821 58.000 0.078 0.000 1.332 122 F CB -0.499 38.571 39.000 0.118 0.000 1.621 122 F HN -0.207 nan 8.300 nan 0.000 0.605 123 T N 0.907 115.425 114.554 -0.060 0.000 2.900 123 T HA 0.119 4.468 4.350 -0.001 0.000 0.307 123 T C -1.423 173.195 174.700 -0.137 0.000 1.065 123 T CA -1.405 60.664 62.100 -0.051 0.000 1.105 123 T CB 1.034 69.884 68.868 -0.030 0.000 0.979 123 T HN 0.121 nan 8.240 nan 0.000 0.544 124 P HA -0.146 nan 4.420 nan 0.000 0.219 124 P C -1.426 175.824 177.300 -0.083 0.000 1.161 124 P CA 1.725 64.798 63.100 -0.046 0.000 0.909 124 P CB -1.296 30.402 31.700 -0.002 0.000 0.793 125 P HA -0.096 nan 4.420 nan 0.000 0.214 125 P C 1.763 179.007 177.300 -0.093 0.000 1.162 125 P CA 0.988 64.052 63.100 -0.061 0.000 0.879 125 P CB -0.637 31.037 31.700 -0.043 0.000 0.786 126 V N 0.340 120.172 119.914 -0.137 0.000 2.278 126 V HA -0.324 3.795 4.120 -0.001 0.000 0.251 126 V C 2.806 178.803 176.094 -0.160 0.000 1.062 126 V CA 2.153 64.365 62.300 -0.147 0.000 1.038 126 V CB -1.301 30.391 31.823 -0.219 0.000 0.646 126 V HN 0.220 nan 8.190 nan 0.000 0.447 127 Q N -0.672 118.898 119.800 -0.383 0.000 2.112 127 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 127 Q C 2.263 178.290 176.000 0.045 0.000 0.987 127 Q CA 2.055 57.721 55.803 -0.229 0.000 0.858 127 Q CB -0.248 28.413 28.738 -0.128 0.000 0.905 127 Q HN 0.688 nan 8.270 nan 0.000 0.420 128 A N 0.354 123.174 122.820 -0.001 0.000 1.969 128 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 128 A C 2.182 179.779 177.584 0.022 0.000 1.169 128 A CA 1.535 53.587 52.037 0.026 0.000 0.635 128 A CB -0.667 18.336 19.000 0.004 0.000 0.810 128 A HN 0.528 nan 8.150 nan 0.000 0.445 129 A N -1.509 121.300 122.820 -0.019 0.000 1.872 129 A HA -0.015 4.304 4.320 -0.001 0.000 0.214 129 A C 2.079 179.607 177.584 -0.094 0.000 1.187 129 A CA 1.417 53.401 52.037 -0.088 0.000 0.614 129 A CB -0.771 18.127 19.000 -0.170 0.000 0.826 129 A HN 0.517 nan 8.150 nan 0.000 0.442 130 Y N 0.428 120.757 120.300 0.050 0.000 2.224 130 Y HA -0.203 4.346 4.550 -0.001 0.000 0.289 130 Y C 2.826 178.815 175.900 0.149 0.000 1.146 130 Y CA 1.768 59.951 58.100 0.139 0.000 1.182 130 Y CB -0.122 38.481 38.460 0.239 0.000 0.983 130 Y HN 0.317 nan 8.280 nan 0.000 0.524 131 Q N 0.360 120.320 119.800 0.267 0.000 2.124 131 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 131 Q C 2.085 178.165 176.000 0.133 0.000 0.977 131 Q CA 1.374 57.296 55.803 0.198 0.000 0.850 131 Q CB -0.312 28.518 28.738 0.152 0.000 0.901 131 Q HN 0.498 nan 8.270 nan 0.000 0.429 132 K N -0.082 120.367 120.400 0.082 0.000 2.057 132 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 132 K C 2.175 178.795 176.600 0.033 0.000 1.049 132 K CA 1.128 57.440 56.287 0.042 0.000 0.931 132 K CB 0.039 32.544 32.500 0.008 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.440 133 V N 1.150 121.079 119.914 0.025 0.000 2.379 133 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 133 V C 2.319 178.476 176.094 0.105 0.000 1.044 133 V CA 1.736 64.041 62.300 0.009 0.000 1.036 133 V CB -0.279 31.500 31.823 -0.074 0.000 0.664 133 V HN 0.239 nan 8.190 nan 0.000 0.453 134 V N -0.598 119.460 119.914 0.241 0.000 2.427 134 V HA -0.116 4.003 4.120 -0.001 0.000 0.248 134 V C 2.500 178.681 176.094 0.145 0.000 1.051 134 V CA 1.809 64.275 62.300 0.277 0.000 1.048 134 V CB -1.372 30.634 31.823 0.305 0.000 0.666 134 V HN 0.367 nan 8.190 nan 0.000 0.456 135 A N 1.474 124.361 122.820 0.112 0.000 1.908 135 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 135 A C 2.398 180.011 177.584 0.048 0.000 1.181 135 A CA 2.269 54.352 52.037 0.077 0.000 0.627 135 A CB -1.553 17.486 19.000 0.066 0.000 0.818 135 A HN 0.725 nan 8.150 nan 0.000 0.445 136 G N -0.691 108.127 108.800 0.030 0.000 2.414 136 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.215 136 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.215 136 G C 1.517 176.411 174.900 -0.010 0.000 1.188 136 G CA 1.178 46.281 45.100 0.005 0.000 0.783 136 G HN 0.319 nan 8.290 nan 0.000 0.537 137 V N 1.704 121.593 119.914 -0.042 0.000 2.332 137 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 137 V C 3.332 179.315 176.094 -0.186 0.000 1.055 137 V CA 2.072 64.288 62.300 -0.140 0.000 1.038 137 V CB -0.852 30.828 31.823 -0.238 0.000 0.651 137 V HN 0.483 nan 8.190 nan 0.000 0.450 138 A N 0.232 123.016 122.820 -0.060 0.000 1.933 138 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 138 A C 2.079 179.675 177.584 0.019 0.000 1.175 138 A CA 1.937 53.965 52.037 -0.015 0.000 0.628 138 A CB -0.592 18.480 19.000 0.120 0.000 0.814 138 A HN 0.594 nan 8.150 nan 0.000 0.444 139 N N 0.408 119.123 118.700 0.026 0.000 2.188 139 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 139 N C 1.924 177.474 175.510 0.068 0.000 1.018 139 N CA 1.401 54.482 53.050 0.051 0.000 0.858 139 N CB -0.548 37.964 38.487 0.041 0.000 0.989 139 N HN 0.463 nan 8.380 nan 0.000 0.426 140 A N 1.614 124.454 122.820 0.034 0.000 1.865 140 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 140 A C 2.348 179.977 177.584 0.076 0.000 1.191 140 A CA 0.978 53.075 52.037 0.100 0.000 0.623 140 A CB -0.890 18.225 19.000 0.192 0.000 0.826 140 A HN 0.221 nan 8.150 nan 0.000 0.444 141 L N -1.029 120.097 121.223 -0.162 0.000 2.191 141 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 141 L C 2.812 179.735 176.870 0.088 0.000 1.103 141 L CA 0.929 55.613 54.840 -0.260 0.000 0.769 141 L CB -0.319 41.111 42.059 -1.048 0.000 0.908 141 L HN 0.491 nan 8.230 nan 0.000 0.438 142 A N -1.406 121.493 122.820 0.132 0.000 2.132 142 A HA -0.180 4.139 4.320 -0.001 0.000 0.213 142 A C 1.883 179.543 177.584 0.126 0.000 1.154 142 A CA 0.599 52.688 52.037 0.087 0.000 0.753 142 A CB -0.635 18.384 19.000 0.031 0.000 0.826 142 A HN 0.546 nan 8.150 nan 0.000 0.469 143 H N -0.750 118.379 119.070 0.099 0.000 2.556 143 H HA 0.170 4.726 4.556 -0.001 0.000 0.268 143 H C 0.872 176.293 175.328 0.154 0.000 0.996 143 H CA 1.039 57.149 56.048 0.103 0.000 1.157 143 H CB 0.228 30.032 29.762 0.071 0.000 1.355 143 H HN 0.070 nan 8.280 nan 0.000 0.597 144 K N 0.383 120.789 120.400 0.010 0.000 2.438 144 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 144 K C -0.965 175.753 176.600 0.197 0.000 1.033 144 K CA -0.252 56.039 56.287 0.007 0.000 1.089 144 K CB 0.049 32.600 32.500 0.084 0.000 0.857 144 K HN 0.227 nan 8.250 nan 0.000 0.522 145 Y N 1.581 121.879 120.300 -0.003 0.000 2.346 145 Y HA 0.138 4.687 4.550 -0.002 0.000 0.330 145 Y C 1.093 176.964 175.900 -0.047 0.000 1.178 145 Y CA -0.540 57.529 58.100 -0.053 0.000 1.331 145 Y CB 0.523 38.949 38.460 -0.057 0.000 1.253 145 Y HN 0.242 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.140 119.070 0.116 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496