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 2dn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.836 176.094 -0.431 0.000 1.182 1 V CA 0.000 61.926 62.300 -0.623 0.000 1.235 1 V CB 0.000 31.667 31.823 -0.259 0.000 1.184 2 H N 5.429 124.487 119.070 -0.019 0.000 2.556 2 H HA 0.491 5.047 4.556 -0.000 0.000 0.240 2 H C -0.846 174.463 175.328 -0.032 0.000 1.543 2 H CA -0.578 55.456 56.048 -0.023 0.000 1.287 2 H CB 0.639 30.391 29.762 -0.017 0.000 1.529 2 H HN 0.228 nan 8.280 nan 0.000 0.553 3 L N 2.622 123.872 121.223 0.046 0.000 2.307 3 L HA 0.140 4.480 4.340 -0.001 0.000 0.282 3 L C 1.143 178.013 176.870 -0.000 0.000 1.051 3 L CA -0.338 54.508 54.840 0.010 0.000 0.804 3 L CB 1.684 43.716 42.059 -0.045 0.000 1.197 3 L HN 0.546 nan 8.230 nan 0.000 0.431 4 T N 0.248 114.798 114.554 -0.007 0.000 2.813 4 T HA 0.226 4.576 4.350 -0.001 0.000 0.297 4 T C -1.860 172.825 174.700 -0.026 0.000 1.036 4 T CA -1.357 60.735 62.100 -0.013 0.000 1.044 4 T CB 0.750 69.608 68.868 -0.017 0.000 0.993 4 T HN 0.402 nan 8.240 nan 0.000 0.535 5 P HA -0.091 nan 4.420 nan 0.000 0.216 5 P C 1.343 178.625 177.300 -0.030 0.000 1.153 5 P CA 1.222 64.306 63.100 -0.027 0.000 0.858 5 P CB 0.040 31.728 31.700 -0.020 0.000 0.789 6 E N -0.477 119.707 120.200 -0.027 0.000 2.106 6 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 6 E C 1.956 178.532 176.600 -0.040 0.000 0.984 6 E CA 0.935 57.318 56.400 -0.028 0.000 0.806 6 E CB -0.359 29.326 29.700 -0.024 0.000 0.750 6 E HN 0.427 nan 8.360 nan 0.000 0.458 7 E N 0.855 121.026 120.200 -0.048 0.000 2.106 7 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 7 E C 1.903 178.444 176.600 -0.098 0.000 0.984 7 E CA 0.816 57.174 56.400 -0.071 0.000 0.806 7 E CB 0.033 29.693 29.700 -0.067 0.000 0.750 7 E HN 0.139 nan 8.360 nan 0.000 0.458 8 K N 0.514 120.864 120.400 -0.083 0.000 2.097 8 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 8 K C 2.401 178.955 176.600 -0.076 0.000 1.049 8 K CA 1.224 57.454 56.287 -0.096 0.000 0.933 8 K CB -0.182 32.275 32.500 -0.073 0.000 0.717 8 K HN -0.047 nan 8.250 nan 0.000 0.442 9 S N 0.744 116.414 115.700 -0.050 0.000 2.356 9 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 9 S C 2.115 176.702 174.600 -0.021 0.000 1.032 9 S CA 1.220 59.404 58.200 -0.028 0.000 1.005 9 S CB -0.199 62.989 63.200 -0.020 0.000 0.867 9 S HN 0.348 nan 8.310 nan 0.000 0.449 10 A N 0.920 123.720 122.820 -0.033 0.000 1.883 10 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 10 A C 2.396 179.978 177.584 -0.004 0.000 1.186 10 A CA 1.937 53.963 52.037 -0.018 0.000 0.624 10 A CB -1.193 17.786 19.000 -0.036 0.000 0.822 10 A HN 0.472 nan 8.150 nan 0.000 0.444 11 V N 0.458 120.306 119.914 -0.110 0.000 2.295 11 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 11 V C 3.018 179.115 176.094 0.006 0.000 1.049 11 V CA 2.511 64.664 62.300 -0.245 0.000 1.024 11 V CB -1.220 30.275 31.823 -0.546 0.000 0.648 11 V HN 0.864 nan 8.190 nan 0.000 0.447 12 T N -1.786 112.766 114.554 -0.003 0.000 2.985 12 T HA 0.043 4.393 4.350 -0.001 0.000 0.266 12 T C 1.879 176.661 174.700 0.137 0.000 1.076 12 T CA 1.114 63.266 62.100 0.087 0.000 1.135 12 T CB -0.206 68.679 68.868 0.029 0.000 0.890 12 T HN 0.410 nan 8.240 nan 0.000 0.480 13 A N 1.344 124.214 122.820 0.083 0.000 1.933 13 A HA 0.156 4.475 4.320 -0.001 0.000 0.218 13 A C 2.271 179.897 177.584 0.070 0.000 1.175 13 A CA 1.329 53.408 52.037 0.070 0.000 0.628 13 A CB -0.892 18.131 19.000 0.039 0.000 0.814 13 A HN 0.453 nan 8.150 nan 0.000 0.444 14 L N -1.500 119.767 121.223 0.073 0.000 2.072 14 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 14 L C 2.277 179.156 176.870 0.016 0.000 1.079 14 L CA 1.411 56.193 54.840 -0.097 0.000 0.752 14 L CB -0.471 41.519 42.059 -0.116 0.000 0.906 14 L HN 0.701 nan 8.230 nan 0.000 0.436 15 W N 0.128 121.463 121.300 0.058 0.000 2.374 15 W HA -0.140 4.521 4.660 0.001 0.000 0.288 15 W C 1.858 178.439 176.519 0.104 0.000 1.218 15 W CA 1.222 58.641 57.345 0.122 0.000 1.245 15 W CB -0.246 29.312 29.460 0.164 0.000 1.126 15 W HN 0.355 nan 8.180 nan 0.000 0.545 16 G N 0.565 109.487 108.800 0.204 0.000 2.509 16 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 16 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 16 G C 1.413 176.352 174.900 0.064 0.000 1.124 16 G CA 0.567 45.736 45.100 0.114 0.000 0.776 16 G HN 0.273 nan 8.290 nan 0.000 0.547 17 K N -0.233 120.223 120.400 0.094 0.000 2.367 17 K HA 0.242 4.561 4.320 -0.001 0.000 0.194 17 K C 0.225 176.937 176.600 0.188 0.000 1.027 17 K CA -0.332 56.058 56.287 0.171 0.000 1.075 17 K CB 1.068 33.764 32.500 0.327 0.000 0.845 17 K HN 0.096 nan 8.250 nan 0.000 0.529 18 V N 3.127 123.074 119.914 0.055 0.000 2.572 18 V HA -0.043 4.076 4.120 -0.001 0.000 0.291 18 V C 0.354 176.359 176.094 -0.148 0.000 1.039 18 V CA -0.513 61.737 62.300 -0.082 0.000 1.055 18 V CB 0.632 32.135 31.823 -0.534 0.000 0.969 18 V HN 0.296 nan 8.190 nan 0.000 0.482 19 N N 4.280 122.914 118.700 -0.110 0.000 2.399 19 N HA 0.036 4.775 4.740 -0.001 0.000 0.259 19 N C 0.794 176.237 175.510 -0.112 0.000 1.160 19 N CA -0.068 52.922 53.050 -0.101 0.000 0.946 19 N CB 1.598 40.029 38.487 -0.093 0.000 1.156 19 N HN 0.562 nan 8.380 nan 0.000 0.489 20 V N 0.370 120.220 119.914 -0.107 0.000 3.217 20 V HA 0.036 4.155 4.120 -0.001 0.000 0.264 20 V C 0.872 176.950 176.094 -0.026 0.000 1.135 20 V CA 1.072 63.325 62.300 -0.079 0.000 1.142 20 V CB -0.135 31.662 31.823 -0.043 0.000 0.754 20 V HN 0.373 nan 8.190 nan 0.000 0.484 21 D N 0.563 120.946 120.400 -0.028 0.000 2.348 21 D HA 0.043 4.683 4.640 -0.001 0.000 0.211 21 D C 1.892 178.184 176.300 -0.013 0.000 0.998 21 D CA 0.953 54.945 54.000 -0.013 0.000 0.873 21 D CB 0.582 41.371 40.800 -0.017 0.000 0.925 21 D HN 0.691 nan 8.370 nan 0.000 0.524 22 E N -0.504 119.683 120.200 -0.022 0.000 2.367 22 E HA 0.053 4.403 4.350 -0.001 0.000 0.204 22 E C 2.020 178.624 176.600 0.007 0.000 0.840 22 E CA -0.012 56.382 56.400 -0.010 0.000 1.051 22 E CB 0.788 30.474 29.700 -0.022 0.000 1.051 22 E HN -0.084 nan 8.360 nan 0.000 0.509 23 V N 1.232 121.142 119.914 -0.007 0.000 2.515 23 V HA -0.148 3.972 4.120 -0.001 0.000 0.250 23 V C 2.242 178.325 176.094 -0.019 0.000 1.058 23 V CA 2.116 64.408 62.300 -0.014 0.000 1.064 23 V CB -0.670 31.107 31.823 -0.077 0.000 0.675 23 V HN 0.389 nan 8.190 nan 0.000 0.461 24 G N 0.091 108.899 108.800 0.013 0.000 2.408 24 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 24 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 24 G C 1.615 176.545 174.900 0.051 0.000 1.150 24 G CA 0.816 45.950 45.100 0.057 0.000 0.776 24 G HN 0.570 nan 8.290 nan 0.000 0.542 25 G N 0.498 109.319 108.800 0.035 0.000 2.422 25 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 25 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 25 G C 1.580 176.484 174.900 0.007 0.000 1.140 25 G CA 1.251 46.368 45.100 0.027 0.000 0.775 25 G HN 0.495 nan 8.290 nan 0.000 0.545 26 E N 0.874 121.072 120.200 -0.003 0.000 2.072 26 E HA 0.086 4.435 4.350 -0.001 0.000 0.191 26 E C 2.656 179.227 176.600 -0.049 0.000 0.985 26 E CA 1.361 57.746 56.400 -0.025 0.000 0.801 26 E CB -0.436 29.257 29.700 -0.012 0.000 0.750 26 E HN 0.267 nan 8.360 nan 0.000 0.452 27 A N 0.374 123.168 122.820 -0.043 0.000 1.873 27 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 27 A C 2.172 179.759 177.584 0.005 0.000 1.186 27 A CA 1.376 53.392 52.037 -0.035 0.000 0.616 27 A CB -0.787 18.192 19.000 -0.035 0.000 0.823 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N 0.195 121.436 121.223 0.029 0.000 2.046 28 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 28 L C 2.374 179.225 176.870 -0.032 0.000 1.077 28 L CA 2.292 57.146 54.840 0.024 0.000 0.747 28 L CB -1.029 41.060 42.059 0.051 0.000 0.896 28 L HN 0.301 nan 8.230 nan 0.000 0.432 29 G N -0.862 107.918 108.800 -0.032 0.000 2.418 29 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 29 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 29 G C 1.763 176.625 174.900 -0.063 0.000 1.158 29 G CA 0.775 45.846 45.100 -0.048 0.000 0.771 29 G HN 0.386 nan 8.290 nan 0.000 0.545 30 R N -0.579 119.881 120.500 -0.066 0.000 2.096 30 R HA 0.040 4.379 4.340 -0.001 0.000 0.235 30 R C 2.500 178.748 176.300 -0.086 0.000 1.127 30 R CA 0.963 57.007 56.100 -0.093 0.000 0.968 30 R CB -0.480 29.758 30.300 -0.104 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 1.106 122.321 121.223 -0.015 0.000 2.012 31 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 31 L C 1.919 178.769 176.870 -0.034 0.000 1.073 31 L CA 1.717 56.593 54.840 0.059 0.000 0.748 31 L CB -0.237 41.884 42.059 0.103 0.000 0.891 31 L HN 0.142 nan 8.230 nan 0.000 0.431 32 L N -1.861 119.322 121.223 -0.066 0.000 2.141 32 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 32 L C 2.271 179.077 176.870 -0.107 0.000 1.094 32 L CA 0.623 55.415 54.840 -0.081 0.000 0.763 32 L CB -0.494 41.516 42.059 -0.081 0.000 0.908 32 L HN 0.145 nan 8.230 nan 0.000 0.437 33 V N -1.246 118.593 119.914 -0.124 0.000 2.446 33 V HA -0.132 3.987 4.120 -0.001 0.000 0.244 33 V C 2.240 178.206 176.094 -0.214 0.000 1.039 33 V CA 1.024 63.243 62.300 -0.135 0.000 1.045 33 V CB 0.319 32.072 31.823 -0.117 0.000 0.681 33 V HN 0.151 nan 8.190 nan 0.000 0.459 34 V N -1.464 118.248 119.914 -0.337 0.000 2.591 34 V HA -0.074 4.045 4.120 -0.001 0.000 0.249 34 V C 0.697 176.312 176.094 -0.799 0.000 1.053 34 V CA 1.207 63.152 62.300 -0.593 0.000 1.068 34 V CB -0.504 30.831 31.823 -0.812 0.000 0.689 34 V HN 0.598 nan 8.190 nan 0.000 0.462 35 Y N -0.107 119.973 120.300 -0.366 0.000 2.658 35 Y HA 0.408 4.958 4.550 -0.000 0.000 0.362 35 Y C -1.988 173.355 175.900 -0.929 0.000 1.017 35 Y CA -3.060 54.504 58.100 -0.895 0.000 1.134 35 Y CB 0.459 38.296 38.460 -1.038 0.000 1.144 35 Y HN 0.188 nan 8.280 nan 0.000 0.655 36 P HA -0.115 nan 4.420 nan 0.000 0.230 36 P C 1.238 178.534 177.300 -0.006 0.000 1.158 36 P CA 0.964 63.990 63.100 -0.122 0.000 0.769 36 P CB -0.108 31.593 31.700 0.003 0.000 0.807 37 W N 0.816 122.206 121.300 0.149 0.000 2.421 37 W HA -0.133 4.526 4.660 -0.001 0.000 0.270 37 W C 1.484 178.123 176.519 0.201 0.000 1.233 37 W CA 1.614 59.039 57.345 0.134 0.000 1.226 37 W CB -2.546 26.985 29.460 0.118 0.000 1.121 37 W HN -0.057 nan 8.180 nan 0.000 0.579 38 T N -1.558 112.903 114.554 -0.156 0.000 3.007 38 T HA -0.193 4.157 4.350 -0.001 0.000 0.270 38 T C 1.529 176.451 174.700 0.371 0.000 1.107 38 T CA 1.538 63.754 62.100 0.194 0.000 1.118 38 T CB -0.582 68.322 68.868 0.059 0.000 0.889 38 T HN 0.490 nan 8.240 nan 0.000 0.506 39 Q N 0.481 120.410 119.800 0.215 0.000 2.291 39 Q HA -0.028 4.311 4.340 -0.001 0.000 0.206 39 Q C 2.452 178.551 176.000 0.164 0.000 0.976 39 Q CA 0.797 56.733 55.803 0.222 0.000 0.875 39 Q CB -0.280 28.525 28.738 0.113 0.000 0.927 39 Q HN 0.567 nan 8.270 nan 0.000 0.450 40 R N 0.174 120.722 120.500 0.080 0.000 2.170 40 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 40 R C 1.019 177.135 176.300 -0.307 0.000 1.145 40 R CA 1.299 57.310 56.100 -0.147 0.000 0.984 40 R CB -0.043 30.085 30.300 -0.287 0.000 0.869 40 R HN 0.230 nan 8.270 nan 0.000 0.455 41 F N -1.625 118.233 119.950 -0.153 0.000 2.765 41 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 41 F C 0.362 175.635 175.800 -0.878 0.000 1.111 41 F CA 0.186 57.890 58.000 -0.494 0.000 1.359 41 F CB 0.538 39.156 39.000 -0.636 0.000 1.097 41 F HN -0.087 nan 8.300 nan 0.000 0.577 42 F N -0.644 119.219 119.950 -0.146 0.000 2.835 42 F HA 0.218 4.744 4.527 -0.001 0.000 0.342 42 F C 1.107 176.770 175.800 -0.229 0.000 1.202 42 F CA -0.498 57.228 58.000 -0.456 0.000 1.240 42 F CB -0.167 38.428 39.000 -0.674 0.000 1.005 42 F HN -0.147 nan 8.300 nan 0.000 0.507 43 E N 0.100 120.290 120.200 -0.017 0.000 2.160 43 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 43 E C 2.178 178.840 176.600 0.104 0.000 0.991 43 E CA 1.657 58.081 56.400 0.040 0.000 0.810 43 E CB -0.220 29.480 29.700 0.000 0.000 0.742 43 E HN 0.351 nan 8.360 nan 0.000 0.466 44 S N -0.264 115.512 115.700 0.126 0.000 2.607 44 S HA 0.011 4.481 4.470 -0.001 0.000 0.224 44 S C 1.461 176.282 174.600 0.369 0.000 0.969 44 S CA 0.054 58.377 58.200 0.205 0.000 0.927 44 S CB -0.483 62.825 63.200 0.181 0.000 0.772 44 S HN 0.265 nan 8.310 nan 0.000 0.533 45 F N 2.209 122.215 119.950 0.093 0.000 2.748 45 F HA 0.237 4.763 4.527 -0.001 0.000 0.299 45 F C 2.094 177.924 175.800 0.049 0.000 1.154 45 F CA -0.012 58.035 58.000 0.077 0.000 1.446 45 F CB -0.149 38.906 39.000 0.092 0.000 1.112 45 F HN 0.565 nan 8.300 nan 0.000 0.584 46 G N 0.581 109.515 108.800 0.223 0.000 2.527 46 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.262 46 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.262 46 G C -0.555 174.408 174.900 0.105 0.000 1.153 46 G CA -0.091 45.083 45.100 0.124 0.000 0.954 46 G HN 0.195 nan 8.290 nan 0.000 0.552 47 D N 1.827 122.270 120.400 0.072 0.000 2.342 47 D HA 0.407 5.046 4.640 -0.001 0.000 0.260 47 D C 1.157 177.493 176.300 0.061 0.000 1.278 47 D CA 0.154 54.186 54.000 0.054 0.000 0.910 47 D CB -0.137 40.682 40.800 0.032 0.000 1.079 47 D HN 0.428 nan 8.370 nan 0.000 0.496 48 L N 2.877 124.138 121.223 0.062 0.000 3.110 48 L HA 0.093 4.433 4.340 -0.001 0.000 0.266 48 L C 1.794 178.683 176.870 0.031 0.000 1.257 48 L CA -0.211 54.660 54.840 0.052 0.000 1.038 48 L CB 0.196 42.297 42.059 0.071 0.000 1.395 48 L HN 0.272 nan 8.230 nan 0.000 0.566 49 S N -1.645 114.070 115.700 0.025 0.000 2.461 49 S HA 0.007 4.477 4.470 -0.001 0.000 0.228 49 S C 0.991 175.596 174.600 0.008 0.000 1.005 49 S CA 0.579 58.790 58.200 0.018 0.000 0.942 49 S CB -0.284 62.926 63.200 0.017 0.000 0.776 49 S HN 0.490 nan 8.310 nan 0.000 0.514 50 T N -3.072 111.484 114.554 0.003 0.000 2.883 50 T HA 0.580 4.929 4.350 -0.001 0.000 0.296 50 T C -2.811 171.881 174.700 -0.014 0.000 1.117 50 T CA -1.750 60.346 62.100 -0.006 0.000 1.006 50 T CB 1.514 70.378 68.868 -0.006 0.000 1.191 50 T HN -0.245 nan 8.240 nan 0.000 0.508 51 P HA -0.063 nan 4.420 nan 0.000 0.216 51 P C 0.878 178.161 177.300 -0.028 0.000 1.153 51 P CA 1.115 64.195 63.100 -0.034 0.000 0.858 51 P CB 0.007 31.681 31.700 -0.043 0.000 0.789 52 D N -1.018 119.369 120.400 -0.022 0.000 2.144 52 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 52 D C 2.009 178.301 176.300 -0.014 0.000 0.978 52 D CA 1.443 55.431 54.000 -0.019 0.000 0.833 52 D CB -0.772 40.019 40.800 -0.016 0.000 0.961 52 D HN 0.051 nan 8.370 nan 0.000 0.470 53 A N 0.410 123.225 122.820 -0.008 0.000 1.898 53 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 53 A C 2.497 180.081 177.584 0.000 0.000 1.181 53 A CA 1.141 53.178 52.037 -0.002 0.000 0.620 53 A CB -0.701 18.302 19.000 0.006 0.000 0.819 53 A HN 0.139 nan 8.150 nan 0.000 0.442 54 V N 0.024 119.937 119.914 -0.003 0.000 2.295 54 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 54 V C 2.619 178.707 176.094 -0.011 0.000 1.049 54 V CA 2.028 64.328 62.300 -0.001 0.000 1.024 54 V CB -0.643 31.170 31.823 -0.016 0.000 0.648 54 V HN 0.506 nan 8.190 nan 0.000 0.447 55 M N 0.354 119.941 119.600 -0.021 0.000 2.394 55 M HA 0.049 4.529 4.480 -0.001 0.000 0.264 55 M C 1.954 178.242 176.300 -0.020 0.000 1.073 55 M CA 1.576 56.862 55.300 -0.024 0.000 1.111 55 M CB -1.396 31.186 32.600 -0.030 0.000 1.401 55 M HN 0.426 nan 8.290 nan 0.000 0.448 56 G N 0.056 108.846 108.800 -0.018 0.000 3.233 56 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.234 56 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.234 56 G C 0.426 175.313 174.900 -0.022 0.000 1.137 56 G CA -0.296 44.793 45.100 -0.019 0.000 0.763 56 G HN 0.341 nan 8.290 nan 0.000 0.549 57 N N 1.525 120.212 118.700 -0.021 0.000 2.431 57 N HA 0.118 4.857 4.740 -0.001 0.000 0.265 57 N C -1.361 174.112 175.510 -0.062 0.000 1.184 57 N CA -1.538 51.493 53.050 -0.032 0.000 0.943 57 N CB 2.102 40.583 38.487 -0.010 0.000 1.080 57 N HN -0.076 nan 8.380 nan 0.000 0.477 58 P HA -0.089 nan 4.420 nan 0.000 0.220 58 P C 0.726 177.942 177.300 -0.141 0.000 1.148 58 P CA 1.293 64.343 63.100 -0.082 0.000 0.803 58 P CB 0.433 32.091 31.700 -0.069 0.000 0.782 59 K N -0.592 119.657 120.400 -0.252 0.000 2.155 59 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 59 K C 1.967 178.269 176.600 -0.496 0.000 1.052 59 K CA 0.771 56.747 56.287 -0.517 0.000 0.948 59 K CB -0.509 31.425 32.500 -0.943 0.000 0.728 59 K HN -0.020 nan 8.250 nan 0.000 0.448 60 V N 1.886 121.656 119.914 -0.241 0.000 2.295 60 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 60 V C 2.340 178.448 176.094 0.024 0.000 1.049 60 V CA 1.693 63.993 62.300 0.001 0.000 1.024 60 V CB -0.345 31.494 31.823 0.026 0.000 0.648 60 V HN 0.320 nan 8.190 nan 0.000 0.447 61 K N 0.238 120.626 120.400 -0.019 0.000 2.057 61 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 61 K C 2.171 178.781 176.600 0.017 0.000 1.049 61 K CA 1.624 57.910 56.287 -0.000 0.000 0.931 61 K CB -0.317 32.173 32.500 -0.018 0.000 0.714 61 K HN 0.418 nan 8.250 nan 0.000 0.440 62 A N 0.150 122.968 122.820 -0.004 0.000 1.898 62 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 62 A C 1.930 179.563 177.584 0.082 0.000 1.181 62 A CA 1.773 53.821 52.037 0.019 0.000 0.620 62 A CB -0.820 18.172 19.000 -0.013 0.000 0.819 62 A HN 0.532 nan 8.150 nan 0.000 0.442 63 H N -0.432 118.657 119.070 0.032 0.000 2.389 63 H HA 0.020 4.576 4.556 -0.001 0.000 0.299 63 H C 2.202 177.623 175.328 0.154 0.000 1.081 63 H CA 1.603 57.747 56.048 0.160 0.000 1.345 63 H CB -0.445 29.533 29.762 0.360 0.000 1.393 63 H HN 0.371 nan 8.280 nan 0.000 0.520 64 G N 0.358 109.256 108.800 0.164 0.000 2.442 64 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.219 64 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.219 64 G C 1.684 176.630 174.900 0.077 0.000 1.141 64 G CA 0.896 46.062 45.100 0.110 0.000 0.763 64 G HN 0.429 nan 8.290 nan 0.000 0.554 65 K N 0.554 120.985 120.400 0.053 0.000 2.097 65 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 65 K C 2.454 179.084 176.600 0.049 0.000 1.049 65 K CA 1.330 57.647 56.287 0.050 0.000 0.933 65 K CB -0.148 32.372 32.500 0.032 0.000 0.717 65 K HN 0.249 nan 8.250 nan 0.000 0.442 66 K N 0.134 120.530 120.400 -0.006 0.000 2.026 66 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 66 K C 2.037 178.648 176.600 0.019 0.000 1.048 66 K CA 1.428 57.697 56.287 -0.030 0.000 0.929 66 K CB -0.114 32.301 32.500 -0.143 0.000 0.713 66 K HN -0.032 nan 8.250 nan 0.000 0.439 67 V N 1.728 121.658 119.914 0.026 0.000 2.287 67 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 67 V C 2.219 178.508 176.094 0.326 0.000 1.053 67 V CA 1.580 63.978 62.300 0.164 0.000 1.027 67 V CB -0.373 31.585 31.823 0.225 0.000 0.646 67 V HN 0.246 nan 8.190 nan 0.000 0.447 68 L N 0.888 122.295 121.223 0.306 0.000 2.141 68 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 68 L C 2.346 179.466 176.870 0.417 0.000 1.094 68 L CA 2.078 57.173 54.840 0.425 0.000 0.763 68 L CB -1.049 41.166 42.059 0.260 0.000 0.908 68 L HN 0.301 nan 8.230 nan 0.000 0.437 69 G N -1.191 107.758 108.800 0.249 0.000 2.422 69 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 69 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 69 G C 1.625 176.620 174.900 0.158 0.000 1.146 69 G CA 0.723 45.940 45.100 0.194 0.000 0.769 69 G HN 0.567 nan 8.290 nan 0.000 0.547 70 A N 0.425 123.313 122.820 0.112 0.000 1.902 70 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 70 A C 2.168 179.809 177.584 0.094 0.000 1.181 70 A CA 1.290 53.321 52.037 -0.010 0.000 0.623 70 A CB -0.571 18.404 19.000 -0.042 0.000 0.818 70 A HN 0.309 nan 8.150 nan 0.000 0.443 71 F N 0.698 120.780 119.950 0.221 0.000 2.126 71 F HA -0.188 4.339 4.527 0.000 0.000 0.299 71 F C 2.863 178.686 175.800 0.039 0.000 1.096 71 F CA 1.743 59.848 58.000 0.175 0.000 1.255 71 F CB -0.255 38.862 39.000 0.196 0.000 0.997 71 F HN 0.149 nan 8.300 nan 0.000 0.479 72 S N -0.558 115.355 115.700 0.355 0.000 2.368 72 S HA -0.235 4.235 4.470 -0.001 0.000 0.225 72 S C 1.729 176.396 174.600 0.112 0.000 1.030 72 S CA 1.497 59.851 58.200 0.258 0.000 0.999 72 S CB -0.396 63.085 63.200 0.469 0.000 0.844 72 S HN 0.367 nan 8.310 nan 0.000 0.459 73 D N 1.049 121.509 120.400 0.099 0.000 2.117 73 D HA -0.048 4.591 4.640 -0.001 0.000 0.197 73 D C 2.097 178.463 176.300 0.110 0.000 0.987 73 D CA 1.339 55.381 54.000 0.070 0.000 0.829 73 D CB -0.750 39.991 40.800 -0.097 0.000 0.961 73 D HN 0.376 nan 8.370 nan 0.000 0.460 74 G N 0.619 109.469 108.800 0.083 0.000 2.440 74 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 74 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 74 G C 1.884 176.824 174.900 0.066 0.000 1.154 74 G CA 0.565 45.779 45.100 0.190 0.000 0.767 74 G HN 0.356 nan 8.290 nan 0.000 0.552 75 L N 0.530 121.722 121.223 -0.052 0.000 2.127 75 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 75 L C 3.205 180.003 176.870 -0.120 0.000 1.089 75 L CA 0.975 55.710 54.840 -0.175 0.000 0.757 75 L CB -0.219 41.586 42.059 -0.424 0.000 0.899 75 L HN 0.346 nan 8.230 nan 0.000 0.434 76 A N -1.691 121.085 122.820 -0.073 0.000 2.169 76 A HA -0.065 4.254 4.320 -0.001 0.000 0.212 76 A C 0.474 177.809 177.584 -0.415 0.000 1.153 76 A CA 0.589 52.504 52.037 -0.203 0.000 0.756 76 A CB -0.448 18.435 19.000 -0.195 0.000 0.813 76 A HN 0.527 nan 8.150 nan 0.000 0.471 77 H N -1.200 117.840 119.070 -0.050 0.000 2.716 77 H HA 0.368 4.922 4.556 -0.002 0.000 0.230 77 H C 0.685 175.991 175.328 -0.036 0.000 1.401 77 H CA -0.384 55.638 56.048 -0.044 0.000 1.168 77 H CB 0.088 29.818 29.762 -0.053 0.000 1.935 77 H HN 0.208 nan 8.280 nan 0.000 0.538 78 L N -0.418 120.815 121.223 0.017 0.000 2.349 78 L HA -0.137 4.203 4.340 -0.001 0.000 0.220 78 L C 0.584 177.451 176.870 -0.006 0.000 1.130 78 L CA 1.568 56.405 54.840 -0.006 0.000 0.791 78 L CB 0.075 42.103 42.059 -0.051 0.000 0.918 78 L HN 0.408 nan 8.230 nan 0.000 0.444 79 D N -1.154 119.249 120.400 0.005 0.000 2.340 79 D HA -0.001 4.638 4.640 -0.001 0.000 0.217 79 D C 0.391 176.694 176.300 0.004 0.000 1.081 79 D CA 0.165 54.160 54.000 -0.007 0.000 0.842 79 D CB 0.195 40.989 40.800 -0.012 0.000 0.934 79 D HN 0.059 nan 8.370 nan 0.000 0.511 80 N N 0.577 119.294 118.700 0.028 0.000 2.666 80 N HA 0.096 4.836 4.740 -0.001 0.000 0.253 80 N C 0.282 175.802 175.510 0.016 0.000 1.621 80 N CA -0.055 52.999 53.050 0.007 0.000 0.785 80 N CB -0.003 38.483 38.487 -0.002 0.000 1.332 80 N HN -0.026 nan 8.380 nan 0.000 0.514 81 L N -0.031 121.213 121.223 0.035 0.000 2.141 81 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 81 L C 2.389 179.331 176.870 0.120 0.000 1.094 81 L CA 0.856 55.770 54.840 0.124 0.000 0.763 81 L CB -0.092 42.004 42.059 0.062 0.000 0.908 81 L HN 0.368 nan 8.230 nan 0.000 0.437 82 K N 0.620 121.017 120.400 -0.006 0.000 2.057 82 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 82 K C 1.992 178.553 176.600 -0.066 0.000 1.049 82 K CA 1.577 57.823 56.287 -0.069 0.000 0.931 82 K CB -0.246 32.139 32.500 -0.192 0.000 0.714 82 K HN 0.331 nan 8.250 nan 0.000 0.440 83 G N 0.166 108.916 108.800 -0.083 0.000 2.402 83 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 83 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 83 G C 1.439 176.247 174.900 -0.154 0.000 1.162 83 G CA 1.270 46.304 45.100 -0.109 0.000 0.777 83 G HN 0.337 nan 8.290 nan 0.000 0.539 84 T N 0.755 115.194 114.554 -0.191 0.000 2.720 84 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 84 T C 1.631 176.030 174.700 -0.502 0.000 1.037 84 T CA 0.995 62.863 62.100 -0.386 0.000 1.144 84 T CB -0.278 68.353 68.868 -0.397 0.000 0.864 84 T HN 0.264 nan 8.240 nan 0.000 0.444 85 F N 0.427 120.271 119.950 -0.176 0.000 2.664 85 F HA 0.511 5.037 4.527 -0.002 0.000 0.303 85 F C 2.011 177.725 175.800 -0.144 0.000 1.092 85 F CA -0.517 57.374 58.000 -0.181 0.000 1.305 85 F CB -0.308 38.559 39.000 -0.222 0.000 1.054 85 F HN 0.073 nan 8.300 nan 0.000 0.565 86 A N 0.455 123.260 122.820 -0.025 0.000 1.873 86 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 86 A C 2.431 180.002 177.584 -0.021 0.000 1.193 86 A CA 2.734 54.762 52.037 -0.015 0.000 0.629 86 A CB -1.328 17.650 19.000 -0.037 0.000 0.826 86 A HN 0.402 nan 8.150 nan 0.000 0.447 87 T N -1.977 112.548 114.554 -0.049 0.000 2.904 87 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 87 T C 1.794 176.488 174.700 -0.010 0.000 1.059 87 T CA 1.336 63.414 62.100 -0.037 0.000 1.137 87 T CB -0.478 68.360 68.868 -0.049 0.000 0.879 87 T HN 0.281 nan 8.240 nan 0.000 0.467 88 L N 0.979 122.203 121.223 0.001 0.000 2.201 88 L HA 0.009 4.349 4.340 -0.001 0.000 0.212 88 L C 3.163 180.097 176.870 0.107 0.000 1.105 88 L CA 1.041 55.936 54.840 0.092 0.000 0.775 88 L CB -0.547 41.552 42.059 0.066 0.000 0.913 88 L HN 0.360 nan 8.230 nan 0.000 0.440 89 S N -0.118 115.588 115.700 0.010 0.000 2.355 89 S HA -0.184 4.286 4.470 -0.001 0.000 0.222 89 S C 1.805 176.369 174.600 -0.059 0.000 1.031 89 S CA 1.291 59.464 58.200 -0.045 0.000 0.993 89 S CB -0.032 63.151 63.200 -0.029 0.000 0.859 89 S HN 0.432 nan 8.310 nan 0.000 0.453 90 E N 0.481 120.653 120.200 -0.047 0.000 2.085 90 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 90 E C 2.082 178.631 176.600 -0.084 0.000 0.994 90 E CA 1.470 57.827 56.400 -0.073 0.000 0.801 90 E CB -0.328 29.342 29.700 -0.050 0.000 0.743 90 E HN 0.431 nan 8.360 nan 0.000 0.453 91 L N 0.491 121.685 121.223 -0.048 0.000 1.994 91 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 91 L C 1.950 178.728 176.870 -0.154 0.000 1.071 91 L CA 2.068 56.846 54.840 -0.102 0.000 0.745 91 L CB -0.440 41.559 42.059 -0.101 0.000 0.892 91 L HN 0.064 nan 8.230 nan 0.000 0.431 92 H N -1.962 117.053 119.070 -0.092 0.000 2.470 92 H HA 0.011 4.566 4.556 -0.001 0.000 0.289 92 H C 2.107 177.432 175.328 -0.006 0.000 1.033 92 H CA 1.532 57.567 56.048 -0.022 0.000 1.331 92 H CB -0.196 29.572 29.762 0.010 0.000 1.414 92 H HN 0.413 nan 8.280 nan 0.000 0.545 93 C N -0.376 118.883 119.300 -0.068 0.000 2.611 93 C HA 0.016 4.475 4.460 -0.001 0.000 0.283 93 C C 2.169 176.967 174.990 -0.320 0.000 1.340 93 C CA 0.268 59.033 59.018 -0.423 0.000 1.716 93 C CB -0.020 27.131 27.740 -0.981 0.000 2.134 93 C HN 0.551 nan 8.230 nan 0.000 0.526 94 D N 0.797 121.029 120.400 -0.279 0.000 2.162 94 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 94 D C 2.046 178.126 176.300 -0.367 0.000 0.967 94 D CA 1.244 55.115 54.000 -0.215 0.000 0.840 94 D CB -0.189 40.535 40.800 -0.126 0.000 0.972 94 D HN 0.366 nan 8.370 nan 0.000 0.482 95 K N 0.071 120.265 120.400 -0.343 0.000 2.190 95 K HA 0.192 4.512 4.320 -0.001 0.000 0.202 95 K C 1.919 178.253 176.600 -0.444 0.000 1.045 95 K CA 0.382 56.472 56.287 -0.328 0.000 0.976 95 K CB 0.039 32.437 32.500 -0.170 0.000 0.849 95 K HN 0.002 nan 8.250 nan 0.000 0.468 96 L N -0.045 120.981 121.223 -0.328 0.000 2.477 96 L HA 0.090 4.430 4.340 -0.001 0.000 0.220 96 L C -0.158 176.769 176.870 0.094 0.000 1.106 96 L CA 0.125 54.905 54.840 -0.100 0.000 0.851 96 L CB -0.240 41.756 42.059 -0.105 0.000 0.994 96 L HN 0.407 nan 8.230 nan 0.000 0.462 97 H N -1.253 117.934 119.070 0.196 0.000 2.791 97 H HA -0.107 4.449 4.556 -0.001 0.000 0.302 97 H C 0.010 175.532 175.328 0.324 0.000 1.198 97 H CA 0.132 56.349 56.048 0.281 0.000 1.145 97 H CB -2.290 27.602 29.762 0.217 0.000 1.385 97 H HN 0.059 nan 8.280 nan 0.000 0.409 98 V N 1.450 121.532 119.914 0.281 0.000 2.521 98 V HA -0.029 4.090 4.120 -0.001 0.000 0.286 98 V C 1.357 177.483 176.094 0.053 0.000 1.034 98 V CA -0.002 62.335 62.300 0.061 0.000 1.045 98 V CB 1.402 33.187 31.823 -0.063 0.000 0.974 98 V HN 0.325 nan 8.190 nan 0.000 0.480 99 D N 7.837 128.222 120.400 -0.025 0.000 2.458 99 D HA 0.050 4.690 4.640 -0.001 0.000 0.243 99 D C -1.331 174.660 176.300 -0.515 0.000 1.146 99 D CA -1.227 52.635 54.000 -0.230 0.000 0.877 99 D CB 1.923 42.631 40.800 -0.153 0.000 1.176 99 D HN 0.313 nan 8.370 nan 0.000 0.461 100 P HA -0.122 nan 4.420 nan 0.000 0.226 100 P C 0.965 177.927 177.300 -0.563 0.000 1.153 100 P CA 0.641 63.160 63.100 -0.968 0.000 0.777 100 P CB 0.396 31.906 31.700 -0.318 0.000 0.794 101 E N 1.143 121.158 120.200 -0.308 0.000 2.171 101 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 101 E C 1.777 178.307 176.600 -0.116 0.000 0.997 101 E CA 1.312 57.621 56.400 -0.153 0.000 0.810 101 E CB -0.855 28.781 29.700 -0.106 0.000 0.738 101 E HN 0.151 nan 8.360 nan 0.000 0.467 102 N N -0.402 118.199 118.700 -0.165 0.000 2.381 102 N HA -0.118 4.622 4.740 -0.001 0.000 0.182 102 N C 1.188 176.759 175.510 0.101 0.000 1.025 102 N CA 0.820 53.859 53.050 -0.018 0.000 0.888 102 N CB -0.205 38.314 38.487 0.054 0.000 0.965 102 N HN 0.242 nan 8.380 nan 0.000 0.438 103 F N 1.559 121.527 119.950 0.029 0.000 2.186 103 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 103 F C 2.512 178.332 175.800 0.034 0.000 1.090 103 F CA 0.340 58.344 58.000 0.008 0.000 1.307 103 F CB -0.954 38.022 39.000 -0.041 0.000 1.019 103 F HN 0.009 nan 8.300 nan 0.000 0.489 104 R N 0.790 121.401 120.500 0.185 0.000 2.081 104 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 104 R C 2.183 178.538 176.300 0.093 0.000 1.131 104 R CA 1.268 57.440 56.100 0.120 0.000 0.960 104 R CB -0.454 29.887 30.300 0.068 0.000 0.856 104 R HN 0.293 nan 8.270 nan 0.000 0.436 105 L N 0.571 121.810 121.223 0.028 0.000 2.046 105 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 105 L C 2.504 179.416 176.870 0.070 0.000 1.077 105 L CA 0.711 55.516 54.840 -0.059 0.000 0.747 105 L CB -0.492 41.359 42.059 -0.345 0.000 0.896 105 L HN 0.269 nan 8.230 nan 0.000 0.432 106 L N 0.347 121.652 121.223 0.136 0.000 2.093 106 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 106 L C 2.345 179.328 176.870 0.188 0.000 1.085 106 L CA 1.986 56.939 54.840 0.189 0.000 0.755 106 L CB -1.067 41.143 42.059 0.253 0.000 0.904 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 G N -0.777 108.162 108.800 0.231 0.000 2.422 107 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 107 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 107 G C 1.437 176.404 174.900 0.111 0.000 1.146 107 G CA 0.838 46.063 45.100 0.209 0.000 0.769 107 G HN 0.439 nan 8.290 nan 0.000 0.547 108 N N 0.067 118.837 118.700 0.118 0.000 2.270 108 N HA -0.043 4.696 4.740 -0.001 0.000 0.181 108 N C 2.301 177.859 175.510 0.080 0.000 1.016 108 N CA 0.621 53.734 53.050 0.105 0.000 0.870 108 N CB -0.232 38.324 38.487 0.115 0.000 0.979 108 N HN 0.182 nan 8.380 nan 0.000 0.431 109 V N 1.146 121.116 119.914 0.093 0.000 2.343 109 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 109 V C 2.298 178.367 176.094 -0.042 0.000 1.051 109 V CA 0.985 63.315 62.300 0.049 0.000 1.036 109 V CB -0.490 31.389 31.823 0.093 0.000 0.654 109 V HN 0.215 nan 8.190 nan 0.000 0.451 110 L N 0.026 121.212 121.223 -0.062 0.000 2.046 110 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 110 L C 2.353 179.117 176.870 -0.176 0.000 1.077 110 L CA 1.842 56.588 54.840 -0.156 0.000 0.747 110 L CB -0.549 41.342 42.059 -0.281 0.000 0.896 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.084 118.774 119.914 -0.092 0.000 2.332 111 V HA -0.375 3.744 4.120 -0.001 0.000 0.248 111 V C 2.649 178.603 176.094 -0.234 0.000 1.055 111 V CA 1.968 64.210 62.300 -0.096 0.000 1.038 111 V CB -0.887 31.008 31.823 0.119 0.000 0.651 111 V HN 0.657 nan 8.190 nan 0.000 0.450 112 C N -0.719 118.502 119.300 -0.132 0.000 2.425 112 C HA -0.112 4.348 4.460 -0.001 0.000 0.277 112 C C 2.746 177.592 174.990 -0.240 0.000 1.280 112 C CA 0.877 59.808 59.018 -0.144 0.000 1.744 112 C CB -0.882 26.811 27.740 -0.078 0.000 1.989 112 C HN 0.454 nan 8.230 nan 0.000 0.491 113 V N 0.966 120.708 119.914 -0.286 0.000 2.343 113 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 113 V C 2.320 178.085 176.094 -0.549 0.000 1.051 113 V CA 1.818 63.864 62.300 -0.423 0.000 1.036 113 V CB -0.599 30.985 31.823 -0.399 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.141 121.056 121.223 -0.513 0.000 2.046 114 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 114 L C 2.761 179.230 176.870 -0.668 0.000 1.077 114 L CA 1.547 56.074 54.840 -0.521 0.000 0.747 114 L CB -0.888 40.718 42.059 -0.755 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.839 121.409 122.820 -0.953 0.000 1.908 115 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 115 A C 2.301 179.817 177.584 -0.114 0.000 1.181 115 A CA 1.856 53.594 52.037 -0.498 0.000 0.627 115 A CB -1.000 17.867 19.000 -0.220 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.445 116 H N -1.213 117.726 119.070 -0.219 0.000 2.353 116 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 116 H C 1.924 177.257 175.328 0.009 0.000 1.090 116 H CA 2.013 58.006 56.048 -0.092 0.000 1.327 116 H CB -0.174 29.515 29.762 -0.121 0.000 1.383 116 H HN 0.780 nan 8.280 nan 0.000 0.508 117 H N -1.767 117.140 119.070 -0.272 0.000 2.470 117 H HA -0.050 4.505 4.556 -0.001 0.000 0.289 117 H C 1.256 176.199 175.328 -0.642 0.000 1.033 117 H CA 0.745 56.485 56.048 -0.513 0.000 1.331 117 H CB 0.266 29.653 29.762 -0.624 0.000 1.414 117 H HN 0.315 nan 8.280 nan 0.000 0.545 118 F N -0.263 119.681 119.950 -0.009 0.000 2.720 118 F HA 0.199 4.726 4.527 -0.000 0.000 0.301 118 F C 1.823 177.652 175.800 0.047 0.000 1.103 118 F CA 0.309 58.326 58.000 0.029 0.000 1.291 118 F CB 0.727 39.779 39.000 0.086 0.000 1.086 118 F HN 0.212 nan 8.300 nan 0.000 0.592 119 G N 1.408 110.292 108.800 0.140 0.000 2.611 119 G HA2 -0.502 3.458 3.960 -0.001 0.000 0.301 119 G HA3 -0.502 3.458 3.960 -0.001 0.000 0.301 119 G C 1.063 176.068 174.900 0.176 0.000 1.233 119 G CA 0.752 45.917 45.100 0.108 0.000 0.993 119 G HN 0.332 nan 8.290 nan 0.000 0.553 120 K N 0.734 121.209 120.400 0.125 0.000 2.280 120 K HA -0.002 4.318 4.320 -0.001 0.000 0.202 120 K C 2.276 178.958 176.600 0.136 0.000 1.047 120 K CA 2.104 58.459 56.287 0.114 0.000 0.942 120 K CB -0.209 32.335 32.500 0.074 0.000 0.739 120 K HN 0.586 nan 8.250 nan 0.000 0.457 121 E N -0.577 119.730 120.200 0.179 0.000 2.268 121 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 121 E C -0.222 176.499 176.600 0.201 0.000 0.995 121 E CA 0.259 56.765 56.400 0.177 0.000 0.836 121 E CB 0.023 29.859 29.700 0.225 0.000 0.763 121 E HN 0.235 nan 8.360 nan 0.000 0.491 122 F N 2.700 122.710 119.950 0.101 0.000 2.640 122 F HA 0.028 4.554 4.527 -0.001 0.000 0.354 122 F C 0.529 176.366 175.800 0.063 0.000 1.213 122 F CA -0.334 57.709 58.000 0.072 0.000 1.314 122 F CB -0.478 38.577 39.000 0.092 0.000 1.679 122 F HN -0.223 nan 8.300 nan 0.000 0.622 123 T N 1.307 115.806 114.554 -0.091 0.000 2.802 123 T HA 0.161 4.510 4.350 -0.001 0.000 0.305 123 T C -1.556 173.043 174.700 -0.168 0.000 1.053 123 T CA -1.342 60.712 62.100 -0.077 0.000 1.058 123 T CB 0.932 69.771 68.868 -0.049 0.000 0.988 123 T HN 0.148 nan 8.240 nan 0.000 0.539 124 P HA -0.016 nan 4.420 nan 0.000 0.216 124 P C -1.470 175.765 177.300 -0.108 0.000 1.153 124 P CA 1.207 64.258 63.100 -0.082 0.000 0.858 124 P CB -1.139 30.544 31.700 -0.027 0.000 0.789 125 P HA -0.082 nan 4.420 nan 0.000 0.217 125 P C 1.582 178.811 177.300 -0.118 0.000 1.151 125 P CA 0.953 64.004 63.100 -0.082 0.000 0.828 125 P CB -0.430 31.236 31.700 -0.057 0.000 0.788 126 V N 0.160 119.966 119.914 -0.180 0.000 2.343 126 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 126 V C 2.740 178.651 176.094 -0.304 0.000 1.051 126 V CA 1.919 64.094 62.300 -0.210 0.000 1.036 126 V CB -1.259 30.417 31.823 -0.246 0.000 0.654 126 V HN 0.193 nan 8.190 nan 0.000 0.451 127 Q N 0.073 119.513 119.800 -0.600 0.000 2.096 127 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 127 Q C 2.249 178.225 176.000 -0.039 0.000 0.982 127 Q CA 2.098 57.649 55.803 -0.420 0.000 0.850 127 Q CB -0.284 28.281 28.738 -0.288 0.000 0.901 127 Q HN 0.626 nan 8.270 nan 0.000 0.422 128 A N 0.754 123.539 122.820 -0.057 0.000 1.902 128 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 128 A C 2.280 179.871 177.584 0.010 0.000 1.181 128 A CA 1.727 53.763 52.037 -0.002 0.000 0.623 128 A CB -0.952 18.037 19.000 -0.019 0.000 0.818 128 A HN 0.579 nan 8.150 nan 0.000 0.443 129 A N -1.464 121.342 122.820 -0.024 0.000 1.877 129 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 129 A C 2.078 179.615 177.584 -0.079 0.000 1.186 129 A CA 1.549 53.545 52.037 -0.068 0.000 0.620 129 A CB -0.840 18.083 19.000 -0.128 0.000 0.822 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.246 120.550 120.300 0.007 0.000 2.333 130 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 130 Y C 2.796 178.747 175.900 0.085 0.000 1.144 130 Y CA 1.594 59.739 58.100 0.075 0.000 1.228 130 Y CB -0.010 38.574 38.460 0.206 0.000 0.985 130 Y HN 0.326 nan 8.280 nan 0.000 0.542 131 Q N 0.455 120.382 119.800 0.211 0.000 2.119 131 Q HA -0.172 4.168 4.340 -0.001 0.000 0.201 131 Q C 1.987 178.053 176.000 0.111 0.000 0.972 131 Q CA 1.252 57.150 55.803 0.157 0.000 0.847 131 Q CB -0.255 28.557 28.738 0.124 0.000 0.903 131 Q HN 0.519 nan 8.270 nan 0.000 0.433 132 K N 0.075 120.521 120.400 0.077 0.000 2.057 132 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 132 K C 2.224 178.843 176.600 0.032 0.000 1.049 132 K CA 1.292 57.616 56.287 0.063 0.000 0.931 132 K CB -0.122 32.413 32.500 0.057 0.000 0.714 132 K HN -0.003 nan 8.250 nan 0.000 0.440 133 V N 1.512 121.433 119.914 0.011 0.000 2.261 133 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 133 V C 2.434 178.576 176.094 0.081 0.000 1.047 133 V CA 2.070 64.372 62.300 0.004 0.000 1.015 133 V CB -0.666 31.125 31.823 -0.055 0.000 0.642 133 V HN 0.259 nan 8.190 nan 0.000 0.446 134 V N -0.871 119.140 119.914 0.161 0.000 2.626 134 V HA -0.053 4.066 4.120 -0.001 0.000 0.252 134 V C 2.447 178.610 176.094 0.116 0.000 1.067 134 V CA 1.678 64.110 62.300 0.221 0.000 1.081 134 V CB -1.242 30.733 31.823 0.254 0.000 0.686 134 V HN 0.381 nan 8.190 nan 0.000 0.468 135 A N 1.543 124.414 122.820 0.085 0.000 1.902 135 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 135 A C 2.393 179.979 177.584 0.004 0.000 1.181 135 A CA 1.970 54.041 52.037 0.057 0.000 0.623 135 A CB -1.485 17.554 19.000 0.066 0.000 0.818 135 A HN 0.690 nan 8.150 nan 0.000 0.443 136 G N -0.743 108.040 108.800 -0.027 0.000 2.408 136 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.217 136 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.217 136 G C 1.488 176.280 174.900 -0.180 0.000 1.150 136 G CA 1.147 46.196 45.100 -0.084 0.000 0.776 136 G HN 0.305 nan 8.290 nan 0.000 0.542 137 V N 1.513 121.280 119.914 -0.245 0.000 2.295 137 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 137 V C 3.321 179.070 176.094 -0.575 0.000 1.049 137 V CA 2.007 63.928 62.300 -0.632 0.000 1.024 137 V CB -0.800 30.631 31.823 -0.653 0.000 0.648 137 V HN 0.462 nan 8.190 nan 0.000 0.447 138 A N 0.203 122.882 122.820 -0.234 0.000 1.902 138 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 138 A C 2.219 179.815 177.584 0.020 0.000 1.181 138 A CA 2.119 54.124 52.037 -0.054 0.000 0.623 138 A CB -0.854 18.220 19.000 0.123 0.000 0.818 138 A HN 0.632 nan 8.150 nan 0.000 0.443 139 N N 0.286 118.995 118.700 0.015 0.000 2.120 139 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 139 N C 1.908 177.461 175.510 0.071 0.000 1.024 139 N CA 1.432 54.554 53.050 0.120 0.000 0.852 139 N CB -0.201 38.340 38.487 0.090 0.000 1.003 139 N HN 0.375 nan 8.380 nan 0.000 0.424 140 A N 1.153 123.913 122.820 -0.100 0.000 1.930 140 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 140 A C 2.113 179.620 177.584 -0.128 0.000 1.175 140 A CA 0.643 52.615 52.037 -0.107 0.000 0.627 140 A CB -0.638 18.262 19.000 -0.166 0.000 0.815 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 L N -0.562 120.458 121.223 -0.338 0.000 2.201 141 L HA 0.028 4.367 4.340 -0.001 0.000 0.212 141 L C 2.324 179.096 176.870 -0.164 0.000 1.105 141 L CA 1.718 56.302 54.840 -0.427 0.000 0.775 141 L CB -0.416 41.054 42.059 -0.982 0.000 0.913 141 L HN 0.332 nan 8.230 nan 0.000 0.440 142 A N -2.717 120.139 122.820 0.059 0.000 2.307 142 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 142 A C 1.826 179.208 177.584 -0.337 0.000 1.228 142 A CA 0.431 52.557 52.037 0.149 0.000 0.857 142 A CB -0.923 18.235 19.000 0.263 0.000 0.897 142 A HN 0.596 nan 8.150 nan 0.000 0.495 143 H N 0.916 119.810 119.070 -0.294 0.000 2.390 143 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 143 H C 1.545 176.738 175.328 -0.225 0.000 1.106 143 H CA 2.002 57.892 56.048 -0.263 0.000 1.297 143 H CB 0.211 29.929 29.762 -0.072 0.000 1.375 143 H HN 0.179 nan 8.280 nan 0.000 0.509 144 K N -0.052 120.156 120.400 -0.319 0.000 2.442 144 K HA -0.108 4.212 4.320 -0.001 0.000 0.198 144 K C 1.127 177.540 176.600 -0.312 0.000 1.042 144 K CA 0.647 56.729 56.287 -0.342 0.000 0.958 144 K CB -0.223 32.107 32.500 -0.284 0.000 0.766 144 K HN 0.495 nan 8.250 nan 0.000 0.474 145 Y N -0.201 119.967 120.300 -0.219 0.000 2.523 145 Y HA 0.060 4.610 4.550 -0.000 0.000 0.279 145 Y C 0.979 176.863 175.900 -0.027 0.000 1.139 145 Y CA -0.130 57.905 58.100 -0.109 0.000 1.296 145 Y CB -0.143 38.272 38.460 -0.074 0.000 1.045 145 Y HN 0.161 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.080 119.070 0.016 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 146 H CB 0.000 29.763 29.762 0.002 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496