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 1xzu_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 0.000 176.122 176.094 0.046 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 3.413 122.458 119.070 -0.042 0.000 2.360 2 H HA 0.530 5.085 4.556 -0.002 0.000 0.233 2 H C -1.713 173.587 175.328 -0.046 0.000 1.473 2 H CA -0.447 55.578 56.048 -0.038 0.000 1.352 2 H CB 0.956 30.701 29.762 -0.028 0.000 1.493 2 H HN 0.463 nan 8.280 nan 0.000 0.533 3 L N 4.196 125.264 121.223 -0.258 0.000 2.265 3 L HA 0.132 4.471 4.340 -0.002 0.000 0.289 3 L C 0.921 177.608 176.870 -0.305 0.000 1.033 3 L CA -0.257 54.415 54.840 -0.281 0.000 0.814 3 L CB 1.482 43.429 42.059 -0.186 0.000 1.203 3 L HN 0.571 nan 8.230 nan 0.000 0.423 4 T N 2.650 116.999 114.554 -0.341 0.000 2.856 4 T HA 0.190 4.539 4.350 -0.002 0.000 0.306 4 T C -1.443 173.166 174.700 -0.152 0.000 1.062 4 T CA -1.051 60.912 62.100 -0.229 0.000 1.083 4 T CB 0.829 69.586 68.868 -0.185 0.000 0.984 4 T HN 0.508 nan 8.240 nan 0.000 0.542 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 1.292 178.543 177.300 -0.082 0.000 1.153 5 P CA 1.637 64.686 63.100 -0.086 0.000 0.858 5 P CB -0.043 31.620 31.700 -0.062 0.000 0.789 6 E N 0.410 120.565 120.200 -0.076 0.000 2.338 6 E HA -0.161 4.188 4.350 -0.002 0.000 0.197 6 E C 1.686 178.239 176.600 -0.078 0.000 1.007 6 E CA 0.854 57.215 56.400 -0.065 0.000 0.849 6 E CB -0.552 29.117 29.700 -0.052 0.000 0.774 6 E HN 0.434 nan 8.360 nan 0.000 0.506 7 E N 1.311 121.448 120.200 -0.105 0.000 2.086 7 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 7 E C 2.005 178.519 176.600 -0.144 0.000 0.975 7 E CA 0.634 56.959 56.400 -0.126 0.000 0.813 7 E CB 0.018 29.626 29.700 -0.153 0.000 0.768 7 E HN 0.100 nan 8.360 nan 0.000 0.457 8 K N 1.225 121.543 120.400 -0.138 0.000 2.147 8 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 8 K C 2.277 178.812 176.600 -0.107 0.000 1.049 8 K CA 1.549 57.752 56.287 -0.139 0.000 0.936 8 K CB -0.024 32.403 32.500 -0.123 0.000 0.722 8 K HN 0.057 nan 8.250 nan 0.000 0.446 9 S N -0.365 115.287 115.700 -0.079 0.000 2.395 9 S HA 0.019 4.488 4.470 -0.002 0.000 0.225 9 S C 2.136 176.717 174.600 -0.031 0.000 1.027 9 S CA 0.627 58.798 58.200 -0.048 0.000 0.965 9 S CB -0.141 63.037 63.200 -0.037 0.000 0.812 9 S HN 0.347 nan 8.310 nan 0.000 0.482 10 A N 1.240 124.034 122.820 -0.044 0.000 1.969 10 A HA 0.160 4.479 4.320 -0.002 0.000 0.218 10 A C 2.337 179.928 177.584 0.011 0.000 1.169 10 A CA 1.390 53.417 52.037 -0.016 0.000 0.635 10 A CB -0.947 18.036 19.000 -0.028 0.000 0.810 10 A HN 0.461 nan 8.150 nan 0.000 0.445 11 V N -0.576 119.282 119.914 -0.093 0.000 2.295 11 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 11 V C 2.735 178.869 176.094 0.066 0.000 1.049 11 V CA 2.509 64.689 62.300 -0.199 0.000 1.024 11 V CB -1.176 30.371 31.823 -0.460 0.000 0.648 11 V HN 0.563 nan 8.190 nan 0.000 0.447 12 T N 0.095 114.661 114.554 0.021 0.000 2.777 12 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 12 T C 2.043 176.826 174.700 0.139 0.000 1.040 12 T CA 1.505 63.658 62.100 0.089 0.000 1.141 12 T CB -0.368 68.505 68.868 0.010 0.000 0.868 12 T HN 0.559 nan 8.240 nan 0.000 0.444 13 A N 1.197 124.071 122.820 0.090 0.000 1.865 13 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 13 A C 2.245 179.884 177.584 0.090 0.000 1.191 13 A CA 1.464 53.547 52.037 0.076 0.000 0.623 13 A CB -1.011 18.014 19.000 0.042 0.000 0.826 13 A HN 0.415 nan 8.150 nan 0.000 0.444 14 L N -1.318 119.962 121.223 0.096 0.000 2.012 14 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 14 L C 2.387 179.307 176.870 0.084 0.000 1.073 14 L CA 1.859 56.687 54.840 -0.019 0.000 0.748 14 L CB -0.418 41.622 42.059 -0.031 0.000 0.891 14 L HN 0.705 nan 8.230 nan 0.000 0.431 15 W N 0.187 121.551 121.300 0.108 0.000 2.387 15 W HA -0.161 4.498 4.660 -0.002 0.000 0.272 15 W C 1.881 178.470 176.519 0.117 0.000 1.224 15 W CA 1.175 58.614 57.345 0.157 0.000 1.210 15 W CB -0.292 29.295 29.460 0.212 0.000 1.125 15 W HN 0.388 nan 8.180 nan 0.000 0.572 16 G N 0.605 109.515 108.800 0.183 0.000 2.443 16 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 16 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 16 G C 1.481 176.407 174.900 0.044 0.000 1.131 16 G CA 0.642 45.802 45.100 0.101 0.000 0.775 16 G HN 0.268 nan 8.290 nan 0.000 0.547 17 K N -0.038 120.401 120.400 0.065 0.000 2.426 17 K HA 0.202 4.521 4.320 -0.002 0.000 0.193 17 K C 0.189 176.877 176.600 0.147 0.000 1.028 17 K CA -0.224 56.156 56.287 0.154 0.000 1.047 17 K CB 0.743 33.446 32.500 0.339 0.000 0.821 17 K HN 0.142 nan 8.250 nan 0.000 0.513 18 V N 2.883 122.768 119.914 -0.048 0.000 2.649 18 V HA 0.013 4.132 4.120 -0.002 0.000 0.292 18 V C 0.238 176.190 176.094 -0.237 0.000 1.055 18 V CA -0.785 61.385 62.300 -0.216 0.000 1.023 18 V CB 1.058 32.441 31.823 -0.734 0.000 0.992 18 V HN 0.227 nan 8.190 nan 0.000 0.480 19 N N 3.913 122.511 118.700 -0.170 0.000 2.645 19 N HA 0.067 4.806 4.740 -0.002 0.000 0.233 19 N C 0.812 176.241 175.510 -0.136 0.000 1.058 19 N CA 0.009 52.990 53.050 -0.116 0.000 0.942 19 N CB 1.347 39.795 38.487 -0.065 0.000 1.210 19 N HN 0.562 nan 8.380 nan 0.000 0.512 20 V N 2.196 122.031 119.914 -0.132 0.000 2.469 20 V HA -0.197 3.921 4.120 -0.002 0.000 0.251 20 V C 1.280 177.358 176.094 -0.027 0.000 1.064 20 V CA 1.858 64.115 62.300 -0.072 0.000 1.066 20 V CB -0.237 31.610 31.823 0.042 0.000 0.667 20 V HN 0.436 nan 8.190 nan 0.000 0.461 21 D N 0.581 120.968 120.400 -0.021 0.000 2.087 21 D HA -0.237 4.402 4.640 -0.002 0.000 0.192 21 D C 2.130 178.419 176.300 -0.018 0.000 0.993 21 D CA 2.290 56.284 54.000 -0.009 0.000 0.828 21 D CB -0.292 40.504 40.800 -0.008 0.000 0.968 21 D HN 0.886 nan 8.370 nan 0.000 0.448 22 E N 0.945 121.130 120.200 -0.026 0.000 2.028 22 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 22 E C 2.247 178.827 176.600 -0.034 0.000 0.984 22 E CA 0.920 57.312 56.400 -0.013 0.000 0.800 22 E CB -0.197 29.511 29.700 0.012 0.000 0.758 22 E HN -0.007 nan 8.360 nan 0.000 0.448 23 V N 1.622 121.474 119.914 -0.103 0.000 2.332 23 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 23 V C 2.550 178.574 176.094 -0.118 0.000 1.055 23 V CA 2.038 64.216 62.300 -0.202 0.000 1.038 23 V CB -1.098 30.532 31.823 -0.322 0.000 0.651 23 V HN 0.575 nan 8.190 nan 0.000 0.450 24 G N 0.032 108.793 108.800 -0.065 0.000 2.459 24 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 24 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 24 G C 1.642 176.528 174.900 -0.023 0.000 1.183 24 G CA 0.981 46.065 45.100 -0.027 0.000 0.776 24 G HN 0.588 nan 8.290 nan 0.000 0.552 25 G N 0.168 108.957 108.800 -0.019 0.000 2.418 25 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.217 25 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.217 25 G C 1.663 176.552 174.900 -0.019 0.000 1.158 25 G CA 1.063 46.156 45.100 -0.012 0.000 0.771 25 G HN 0.414 nan 8.290 nan 0.000 0.545 26 E N 0.584 120.769 120.200 -0.024 0.000 2.072 26 E HA -0.060 4.288 4.350 -0.002 0.000 0.191 26 E C 2.980 179.554 176.600 -0.044 0.000 0.985 26 E CA 0.975 57.362 56.400 -0.022 0.000 0.801 26 E CB -0.239 29.459 29.700 -0.004 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.452 27 A N 1.127 123.912 122.820 -0.058 0.000 1.898 27 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 27 A C 2.210 179.779 177.584 -0.025 0.000 1.181 27 A CA 1.003 53.008 52.037 -0.053 0.000 0.620 27 A CB -0.557 18.397 19.000 -0.076 0.000 0.819 27 A HN 0.214 nan 8.150 nan 0.000 0.442 28 L N -0.042 121.171 121.223 -0.016 0.000 2.056 28 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 28 L C 2.445 179.293 176.870 -0.038 0.000 1.078 28 L CA 2.136 56.971 54.840 -0.008 0.000 0.749 28 L CB -0.890 41.177 42.059 0.014 0.000 0.901 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 G N -0.917 107.859 108.800 -0.039 0.000 2.421 29 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 29 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 29 G C 1.758 176.623 174.900 -0.059 0.000 1.171 29 G CA 0.756 45.827 45.100 -0.048 0.000 0.775 29 G HN 0.343 nan 8.290 nan 0.000 0.543 30 R N -0.547 119.917 120.500 -0.060 0.000 2.105 30 R HA -0.041 4.298 4.340 -0.002 0.000 0.239 30 R C 2.533 178.777 176.300 -0.093 0.000 1.135 30 R CA 1.227 57.276 56.100 -0.085 0.000 0.967 30 R CB -0.458 29.793 30.300 -0.083 0.000 0.861 30 R HN 0.405 nan 8.270 nan 0.000 0.442 31 L N 0.981 122.187 121.223 -0.028 0.000 2.017 31 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 31 L C 1.920 178.774 176.870 -0.027 0.000 1.073 31 L CA 1.650 56.514 54.840 0.041 0.000 0.745 31 L CB -0.200 41.914 42.059 0.091 0.000 0.894 31 L HN 0.126 nan 8.230 nan 0.000 0.432 32 L N -1.690 119.508 121.223 -0.042 0.000 2.201 32 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 32 L C 2.238 179.052 176.870 -0.093 0.000 1.105 32 L CA 0.521 55.334 54.840 -0.043 0.000 0.775 32 L CB -0.516 41.520 42.059 -0.038 0.000 0.913 32 L HN 0.165 nan 8.230 nan 0.000 0.440 33 V N -1.174 118.663 119.914 -0.127 0.000 2.426 33 V HA -0.115 4.004 4.120 -0.002 0.000 0.242 33 V C 2.269 178.214 176.094 -0.249 0.000 1.036 33 V CA 0.939 63.151 62.300 -0.147 0.000 1.044 33 V CB 0.360 32.112 31.823 -0.118 0.000 0.688 33 V HN 0.130 nan 8.190 nan 0.000 0.462 34 V N -1.276 118.404 119.914 -0.389 0.000 2.453 34 V HA -0.101 4.018 4.120 -0.002 0.000 0.247 34 V C 0.719 176.210 176.094 -1.004 0.000 1.048 34 V CA 1.302 63.180 62.300 -0.702 0.000 1.049 34 V CB -0.581 30.722 31.823 -0.866 0.000 0.672 34 V HN 0.613 nan 8.190 nan 0.000 0.457 35 Y N -0.223 119.823 120.300 -0.422 0.000 2.748 35 Y HA 0.414 4.962 4.550 -0.003 0.000 0.359 35 Y C -1.821 173.602 175.900 -0.794 0.000 1.030 35 Y CA -3.238 54.270 58.100 -0.987 0.000 1.169 35 Y CB 0.303 38.040 38.460 -1.206 0.000 1.127 35 Y HN 0.137 nan 8.280 nan 0.000 0.644 36 P HA -0.206 nan 4.420 nan 0.000 0.220 36 P C 1.240 178.551 177.300 0.018 0.000 1.144 36 P CA 1.668 64.719 63.100 -0.081 0.000 0.800 36 P CB -0.076 31.637 31.700 0.021 0.000 0.772 37 W N 0.611 121.970 121.300 0.100 0.000 2.425 37 W HA -0.089 4.569 4.660 -0.003 0.000 0.277 37 W C 1.614 178.169 176.519 0.061 0.000 1.231 37 W CA 1.519 58.895 57.345 0.052 0.000 1.248 37 W CB -2.540 26.946 29.460 0.043 0.000 1.117 37 W HN -0.042 nan 8.180 nan 0.000 0.568 38 T N -1.457 113.052 114.554 -0.074 0.000 3.098 38 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 38 T C 1.457 176.328 174.700 0.284 0.000 1.145 38 T CA 1.325 63.536 62.100 0.186 0.000 1.092 38 T CB -0.467 68.479 68.868 0.130 0.000 0.908 38 T HN 0.486 nan 8.240 nan 0.000 0.526 39 Q N 0.970 120.861 119.800 0.152 0.000 2.369 39 Q HA -0.043 4.296 4.340 -0.002 0.000 0.206 39 Q C 2.525 178.523 176.000 -0.004 0.000 0.963 39 Q CA 0.863 56.773 55.803 0.178 0.000 0.894 39 Q CB -0.211 28.582 28.738 0.093 0.000 0.965 39 Q HN 0.758 nan 8.270 nan 0.000 0.475 40 R N 0.008 120.374 120.500 -0.225 0.000 2.154 40 R HA -0.176 4.163 4.340 -0.002 0.000 0.248 40 R C 1.304 177.230 176.300 -0.624 0.000 1.155 40 R CA 1.688 57.503 56.100 -0.475 0.000 0.979 40 R CB -0.737 29.147 30.300 -0.694 0.000 0.869 40 R HN 0.222 nan 8.270 nan 0.000 0.452 41 F N 0.122 119.852 119.950 -0.368 0.000 2.615 41 F HA 0.171 4.698 4.527 0.000 0.000 0.297 41 F C 0.686 175.920 175.800 -0.943 0.000 1.124 41 F CA 0.187 57.754 58.000 -0.721 0.000 1.451 41 F CB 0.148 38.538 39.000 -1.017 0.000 1.103 41 F HN -0.123 nan 8.300 nan 0.000 0.569 42 F N 0.444 120.259 119.950 -0.225 0.000 2.928 42 F HA 0.204 4.729 4.527 -0.003 0.000 0.337 42 F C 1.543 177.178 175.800 -0.275 0.000 1.259 42 F CA -0.728 56.938 58.000 -0.555 0.000 1.267 42 F CB -0.622 37.827 39.000 -0.919 0.000 0.986 42 F HN 0.050 nan 8.300 nan 0.000 0.507 43 E N -0.374 119.798 120.200 -0.048 0.000 2.338 43 E HA -0.146 4.203 4.350 -0.002 0.000 0.197 43 E C 1.490 178.140 176.600 0.084 0.000 1.007 43 E CA 1.337 57.749 56.400 0.020 0.000 0.849 43 E CB -0.145 29.546 29.700 -0.014 0.000 0.774 43 E HN 0.426 nan 8.360 nan 0.000 0.506 44 S N -0.415 115.358 115.700 0.121 0.000 2.575 44 S HA 0.116 4.585 4.470 -0.002 0.000 0.215 44 S C 1.393 176.215 174.600 0.369 0.000 0.966 44 S CA -0.438 57.883 58.200 0.203 0.000 0.911 44 S CB -0.626 62.685 63.200 0.185 0.000 0.780 44 S HN 0.327 nan 8.310 nan 0.000 0.514 45 F N 2.323 122.329 119.950 0.092 0.000 2.615 45 F HA 0.280 4.806 4.527 -0.002 0.000 0.297 45 F C 1.988 177.816 175.800 0.046 0.000 1.124 45 F CA 0.119 58.163 58.000 0.074 0.000 1.451 45 F CB 0.037 39.088 39.000 0.085 0.000 1.103 45 F HN 0.575 nan 8.300 nan 0.000 0.569 46 G N 0.667 109.607 108.800 0.233 0.000 2.475 46 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.223 46 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.223 46 G C -0.980 173.986 174.900 0.110 0.000 1.201 46 G CA -0.334 44.844 45.100 0.130 0.000 0.962 46 G HN 0.161 nan 8.290 nan 0.000 0.586 47 D N 1.143 121.589 120.400 0.076 0.000 2.363 47 D HA 0.434 5.073 4.640 -0.002 0.000 0.263 47 D C 1.213 177.548 176.300 0.057 0.000 1.258 47 D CA 0.350 54.383 54.000 0.054 0.000 0.907 47 D CB 0.027 40.848 40.800 0.035 0.000 1.107 47 D HN 0.478 nan 8.370 nan 0.000 0.495 48 L N 2.938 124.193 121.223 0.054 0.000 3.229 48 L HA 0.077 4.416 4.340 -0.002 0.000 0.286 48 L C 1.960 178.844 176.870 0.025 0.000 1.239 48 L CA -0.151 54.716 54.840 0.044 0.000 1.035 48 L CB 0.149 42.245 42.059 0.063 0.000 1.408 48 L HN 0.381 nan 8.230 nan 0.000 0.593 49 S N -0.740 114.973 115.700 0.021 0.000 2.400 49 S HA -0.096 4.373 4.470 -0.002 0.000 0.232 49 S C 1.056 175.659 174.600 0.004 0.000 1.025 49 S CA 1.325 59.533 58.200 0.013 0.000 0.993 49 S CB -0.548 62.660 63.200 0.013 0.000 0.808 49 S HN 0.530 nan 8.310 nan 0.000 0.478 50 T N -3.654 110.900 114.554 0.000 0.000 2.812 50 T HA 0.601 4.950 4.350 -0.002 0.000 0.294 50 T C -2.813 171.878 174.700 -0.016 0.000 1.159 50 T CA -1.656 60.439 62.100 -0.009 0.000 1.008 50 T CB 1.372 70.235 68.868 -0.008 0.000 1.289 50 T HN -0.156 nan 8.240 nan 0.000 0.514 51 P HA -0.008 nan 4.420 nan 0.000 0.217 51 P C 0.943 178.227 177.300 -0.026 0.000 1.150 51 P CA 1.016 64.096 63.100 -0.033 0.000 0.832 51 P CB 0.002 31.677 31.700 -0.043 0.000 0.787 52 D N -0.294 120.093 120.400 -0.021 0.000 2.144 52 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 52 D C 1.996 178.288 176.300 -0.012 0.000 0.978 52 D CA 1.360 55.349 54.000 -0.017 0.000 0.833 52 D CB -0.501 40.289 40.800 -0.016 0.000 0.961 52 D HN 0.090 nan 8.370 nan 0.000 0.470 53 A N 1.010 123.826 122.820 -0.008 0.000 1.940 53 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 53 A C 2.544 180.130 177.584 0.003 0.000 1.176 53 A CA 1.203 53.240 52.037 0.001 0.000 0.631 53 A CB -0.608 18.396 19.000 0.007 0.000 0.814 53 A HN 0.136 nan 8.150 nan 0.000 0.446 54 V N -0.227 119.686 119.914 -0.002 0.000 2.302 54 V HA -0.194 3.924 4.120 -0.002 0.000 0.243 54 V C 2.599 178.687 176.094 -0.012 0.000 1.036 54 V CA 1.725 64.024 62.300 -0.001 0.000 1.020 54 V CB -0.614 31.201 31.823 -0.014 0.000 0.657 54 V HN 0.483 nan 8.190 nan 0.000 0.453 55 M N 0.685 120.273 119.600 -0.021 0.000 2.202 55 M HA -0.075 4.403 4.480 -0.002 0.000 0.262 55 M C 2.009 178.297 176.300 -0.019 0.000 1.063 55 M CA 1.988 57.275 55.300 -0.023 0.000 1.097 55 M CB -1.526 31.057 32.600 -0.028 0.000 1.382 55 M HN 0.460 nan 8.290 nan 0.000 0.413 56 G N -0.446 108.344 108.800 -0.017 0.000 3.020 56 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.217 56 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.217 56 G C 0.578 175.465 174.900 -0.021 0.000 1.144 56 G CA -0.299 44.790 45.100 -0.018 0.000 0.760 56 G HN 0.378 nan 8.290 nan 0.000 0.548 57 N N 1.864 120.553 118.700 -0.019 0.000 2.434 57 N HA 0.052 4.791 4.740 -0.002 0.000 0.268 57 N C -0.988 174.487 175.510 -0.058 0.000 1.256 57 N CA -1.333 51.700 53.050 -0.027 0.000 0.914 57 N CB 1.949 40.435 38.487 -0.001 0.000 1.088 57 N HN 0.010 nan 8.380 nan 0.000 0.478 58 P HA -0.149 nan 4.420 nan 0.000 0.219 58 P C 0.678 177.893 177.300 -0.142 0.000 1.146 58 P CA 1.352 64.403 63.100 -0.082 0.000 0.808 58 P CB 0.442 32.102 31.700 -0.067 0.000 0.779 59 K N -0.302 119.954 120.400 -0.239 0.000 2.057 59 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 59 K C 2.167 178.476 176.600 -0.485 0.000 1.050 59 K CA 0.991 56.968 56.287 -0.517 0.000 0.935 59 K CB -0.646 31.301 32.500 -0.921 0.000 0.715 59 K HN 0.024 nan 8.250 nan 0.000 0.439 60 V N 2.345 122.121 119.914 -0.230 0.000 2.343 60 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 60 V C 2.164 178.259 176.094 0.002 0.000 1.051 60 V CA 1.644 63.940 62.300 -0.007 0.000 1.036 60 V CB -0.380 31.458 31.823 0.024 0.000 0.654 60 V HN 0.286 nan 8.190 nan 0.000 0.451 61 K N 0.358 120.737 120.400 -0.035 0.000 2.057 61 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 61 K C 2.321 178.919 176.600 -0.003 0.000 1.049 61 K CA 1.565 57.842 56.287 -0.017 0.000 0.931 61 K CB -0.466 32.018 32.500 -0.028 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N 1.076 123.886 122.820 -0.017 0.000 1.877 62 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 62 A C 2.020 179.642 177.584 0.062 0.000 1.186 62 A CA 1.779 53.818 52.037 0.003 0.000 0.620 62 A CB -0.756 18.222 19.000 -0.036 0.000 0.822 62 A HN 0.343 nan 8.150 nan 0.000 0.443 63 H N -0.408 118.667 119.070 0.007 0.000 2.321 63 H HA -0.010 4.545 4.556 -0.001 0.000 0.300 63 H C 2.227 177.624 175.328 0.116 0.000 1.087 63 H CA 1.798 57.919 56.048 0.122 0.000 1.319 63 H CB -0.596 29.334 29.762 0.281 0.000 1.379 63 H HN 0.359 nan 8.280 nan 0.000 0.501 64 G N 0.471 109.312 108.800 0.068 0.000 2.450 64 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.220 64 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.220 64 G C 1.663 176.558 174.900 -0.008 0.000 1.130 64 G CA 1.093 46.200 45.100 0.013 0.000 0.760 64 G HN 0.553 nan 8.290 nan 0.000 0.557 65 K N 0.548 120.948 120.400 0.000 0.000 2.167 65 K HA 0.054 4.373 4.320 -0.002 0.000 0.203 65 K C 2.272 178.888 176.600 0.026 0.000 1.052 65 K CA 1.265 57.563 56.287 0.018 0.000 0.956 65 K CB -0.228 32.282 32.500 0.018 0.000 0.735 65 K HN 0.276 nan 8.250 nan 0.000 0.451 66 K N 0.846 121.236 120.400 -0.017 0.000 1.985 66 K HA -0.103 4.215 4.320 -0.002 0.000 0.210 66 K C 2.004 178.601 176.600 -0.006 0.000 1.047 66 K CA 1.564 57.837 56.287 -0.023 0.000 0.932 66 K CB -0.129 32.322 32.500 -0.081 0.000 0.716 66 K HN 0.033 nan 8.250 nan 0.000 0.439 67 V N 2.040 121.904 119.914 -0.084 0.000 2.252 67 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 67 V C 2.383 178.563 176.094 0.143 0.000 1.056 67 V CA 1.645 63.962 62.300 0.028 0.000 1.022 67 V CB -0.384 31.440 31.823 0.002 0.000 0.641 67 V HN 0.453 nan 8.190 nan 0.000 0.445 68 L N 0.182 121.480 121.223 0.125 0.000 2.275 68 L HA -0.063 4.275 4.340 -0.002 0.000 0.215 68 L C 2.374 179.443 176.870 0.333 0.000 1.119 68 L CA 1.787 56.766 54.840 0.233 0.000 0.790 68 L CB -1.279 40.874 42.059 0.157 0.000 0.919 68 L HN 0.494 nan 8.230 nan 0.000 0.443 69 G N -0.642 108.290 108.800 0.220 0.000 2.404 69 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.215 69 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.215 69 G C 1.702 176.736 174.900 0.224 0.000 1.174 69 G CA 0.725 45.948 45.100 0.205 0.000 0.780 69 G HN 0.483 nan 8.290 nan 0.000 0.537 70 A N 0.164 123.118 122.820 0.223 0.000 1.972 70 A HA 0.062 4.381 4.320 -0.002 0.000 0.219 70 A C 2.164 179.951 177.584 0.338 0.000 1.169 70 A CA 1.525 53.705 52.037 0.238 0.000 0.635 70 A CB -0.505 18.660 19.000 0.275 0.000 0.810 70 A HN 0.425 nan 8.150 nan 0.000 0.446 71 F N 1.544 121.632 119.950 0.230 0.000 2.146 71 F HA -0.155 4.372 4.527 -0.002 0.000 0.298 71 F C 2.523 178.374 175.800 0.084 0.000 1.096 71 F CA 1.884 60.007 58.000 0.206 0.000 1.275 71 F CB -0.109 38.967 39.000 0.127 0.000 1.008 71 F HN 0.241 nan 8.300 nan 0.000 0.480 72 S N 0.078 115.985 115.700 0.345 0.000 2.399 72 S HA -0.203 4.266 4.470 -0.002 0.000 0.231 72 S C 1.463 176.073 174.600 0.018 0.000 1.022 72 S CA 1.377 59.701 58.200 0.207 0.000 0.983 72 S CB -0.560 62.965 63.200 0.542 0.000 0.803 72 S HN 0.415 nan 8.310 nan 0.000 0.480 73 D N 1.837 122.266 120.400 0.047 0.000 2.117 73 D HA -0.024 4.615 4.640 -0.002 0.000 0.197 73 D C 2.236 178.489 176.300 -0.079 0.000 0.987 73 D CA 1.351 55.348 54.000 -0.005 0.000 0.829 73 D CB -0.967 39.818 40.800 -0.025 0.000 0.961 73 D HN 0.464 nan 8.370 nan 0.000 0.460 74 G N 0.722 109.413 108.800 -0.181 0.000 2.442 74 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 74 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 74 G C 1.542 176.293 174.900 -0.249 0.000 1.141 74 G CA 0.163 45.131 45.100 -0.220 0.000 0.763 74 G HN 0.263 nan 8.290 nan 0.000 0.554 75 L N 0.471 121.470 121.223 -0.374 0.000 2.456 75 L HA 0.019 4.357 4.340 -0.002 0.000 0.224 75 L C 2.839 179.531 176.870 -0.296 0.000 1.148 75 L CA 1.089 55.679 54.840 -0.416 0.000 0.825 75 L CB -0.288 41.401 42.059 -0.617 0.000 0.937 75 L HN 0.384 nan 8.230 nan 0.000 0.450 76 A N -2.054 120.596 122.820 -0.284 0.000 2.348 76 A HA 0.030 4.349 4.320 -0.002 0.000 0.224 76 A C 0.478 177.632 177.584 -0.717 0.000 1.227 76 A CA 0.057 51.843 52.037 -0.418 0.000 0.885 76 A CB -0.289 18.470 19.000 -0.402 0.000 0.933 76 A HN 0.514 nan 8.150 nan 0.000 0.506 77 H N -1.431 117.544 119.070 -0.159 0.000 2.790 77 H HA 0.275 4.830 4.556 -0.002 0.000 0.232 77 H C 0.573 175.815 175.328 -0.144 0.000 1.313 77 H CA -0.437 55.523 56.048 -0.146 0.000 1.011 77 H CB 0.445 30.106 29.762 -0.168 0.000 2.105 77 H HN 0.185 nan 8.280 nan 0.000 0.580 78 L N 0.541 121.700 121.223 -0.106 0.000 2.450 78 L HA -0.112 4.227 4.340 -0.002 0.000 0.224 78 L C 1.267 178.091 176.870 -0.077 0.000 1.149 78 L CA 1.496 56.267 54.840 -0.115 0.000 0.816 78 L CB -0.049 41.914 42.059 -0.160 0.000 0.932 78 L HN 0.425 nan 8.230 nan 0.000 0.449 79 D N -1.512 118.857 120.400 -0.053 0.000 2.301 79 D HA -0.006 4.633 4.640 -0.002 0.000 0.206 79 D C 0.542 176.824 176.300 -0.029 0.000 0.979 79 D CA 0.458 54.435 54.000 -0.038 0.000 0.874 79 D CB 0.228 41.011 40.800 -0.030 0.000 0.968 79 D HN 0.175 nan 8.370 nan 0.000 0.510 80 N N 0.147 118.836 118.700 -0.019 0.000 2.711 80 N HA 0.147 4.886 4.740 -0.002 0.000 0.263 80 N C 0.472 175.949 175.510 -0.054 0.000 1.667 80 N CA -0.027 52.998 53.050 -0.040 0.000 0.785 80 N CB 0.092 38.553 38.487 -0.043 0.000 1.231 80 N HN -0.075 nan 8.380 nan 0.000 0.503 81 L N 0.485 121.688 121.223 -0.032 0.000 2.056 81 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 81 L C 2.007 178.899 176.870 0.037 0.000 1.078 81 L CA 0.956 55.821 54.840 0.041 0.000 0.749 81 L CB -0.115 41.986 42.059 0.069 0.000 0.901 81 L HN 0.349 nan 8.230 nan 0.000 0.433 82 K N 0.091 120.429 120.400 -0.104 0.000 2.103 82 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 82 K C 2.105 178.590 176.600 -0.191 0.000 1.048 82 K CA 1.381 57.475 56.287 -0.321 0.000 0.930 82 K CB -0.526 31.622 32.500 -0.587 0.000 0.716 82 K HN 0.405 nan 8.250 nan 0.000 0.444 83 G N 1.283 110.007 108.800 -0.126 0.000 2.453 83 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.215 83 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.215 83 G C 1.537 176.371 174.900 -0.111 0.000 1.201 83 G CA 1.363 46.410 45.100 -0.090 0.000 0.784 83 G HN 0.200 nan 8.290 nan 0.000 0.545 84 T N 0.927 115.362 114.554 -0.198 0.000 2.665 84 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 84 T C 1.864 176.324 174.700 -0.400 0.000 1.035 84 T CA 1.226 63.095 62.100 -0.386 0.000 1.151 84 T CB -0.345 68.197 68.868 -0.544 0.000 0.862 84 T HN 0.257 nan 8.240 nan 0.000 0.438 85 F N 0.684 120.601 119.950 -0.056 0.000 2.732 85 F HA 0.424 4.950 4.527 -0.001 0.000 0.303 85 F C 2.176 178.012 175.800 0.060 0.000 1.110 85 F CA -0.347 57.642 58.000 -0.019 0.000 1.355 85 F CB -0.258 38.708 39.000 -0.058 0.000 1.081 85 F HN 0.105 nan 8.300 nan 0.000 0.565 86 A N 0.534 123.493 122.820 0.231 0.000 1.883 86 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 86 A C 2.363 180.032 177.584 0.142 0.000 1.186 86 A CA 2.569 54.766 52.037 0.266 0.000 0.624 86 A CB -1.295 17.854 19.000 0.247 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.444 87 T N -1.850 112.761 114.554 0.095 0.000 2.821 87 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 87 T C 1.703 176.466 174.700 0.104 0.000 1.046 87 T CA 1.383 63.524 62.100 0.069 0.000 1.139 87 T CB -0.370 68.521 68.868 0.039 0.000 0.871 87 T HN 0.103 nan 8.240 nan 0.000 0.454 88 L N 1.519 122.839 121.223 0.162 0.000 2.056 88 L HA 0.082 4.421 4.340 -0.002 0.000 0.207 88 L C 2.943 179.970 176.870 0.261 0.000 1.078 88 L CA 1.418 56.408 54.840 0.250 0.000 0.749 88 L CB -1.347 40.893 42.059 0.302 0.000 0.901 88 L HN 0.385 nan 8.230 nan 0.000 0.433 89 S N -0.807 114.997 115.700 0.174 0.000 2.359 89 S HA -0.257 4.212 4.470 -0.002 0.000 0.224 89 S C 1.965 176.591 174.600 0.043 0.000 1.035 89 S CA 1.783 60.065 58.200 0.136 0.000 1.018 89 S CB -0.164 63.121 63.200 0.141 0.000 0.876 89 S HN 0.523 nan 8.310 nan 0.000 0.448 90 E N -0.034 120.174 120.200 0.014 0.000 2.085 90 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 90 E C 2.045 178.611 176.600 -0.057 0.000 0.994 90 E CA 1.310 57.683 56.400 -0.045 0.000 0.801 90 E CB -0.252 29.437 29.700 -0.018 0.000 0.743 90 E HN 0.411 nan 8.360 nan 0.000 0.453 91 L N 0.299 121.529 121.223 0.011 0.000 2.017 91 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 91 L C 1.933 178.745 176.870 -0.098 0.000 1.073 91 L CA 2.014 56.833 54.840 -0.035 0.000 0.745 91 L CB -0.402 41.659 42.059 0.004 0.000 0.894 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 H N -2.040 117.009 119.070 -0.035 0.000 2.352 92 H HA -0.214 4.340 4.556 -0.002 0.000 0.299 92 H C 2.381 177.631 175.328 -0.131 0.000 1.097 92 H CA 1.986 58.057 56.048 0.039 0.000 1.311 92 H CB -0.704 29.276 29.762 0.363 0.000 1.377 92 H HN 0.580 nan 8.280 nan 0.000 0.504 93 C N 0.596 119.662 119.300 -0.390 0.000 2.762 93 C HA -0.122 4.337 4.460 -0.002 0.000 0.288 93 C C 2.333 177.116 174.990 -0.345 0.000 1.272 93 C CA 1.302 59.860 59.018 -0.766 0.000 1.729 93 C CB -0.601 26.367 27.740 -1.287 0.000 2.135 93 C HN 0.572 nan 8.230 nan 0.000 0.482 94 D N 0.052 120.294 120.400 -0.264 0.000 2.178 94 D HA -0.068 4.571 4.640 -0.002 0.000 0.202 94 D C 2.088 178.223 176.300 -0.276 0.000 0.974 94 D CA 1.339 55.246 54.000 -0.155 0.000 0.841 94 D CB -0.247 40.537 40.800 -0.027 0.000 0.953 94 D HN 0.487 nan 8.370 nan 0.000 0.478 95 K N -0.463 119.732 120.400 -0.342 0.000 2.286 95 K HA 0.263 4.582 4.320 -0.002 0.000 0.203 95 K C 2.108 178.363 176.600 -0.575 0.000 1.078 95 K CA 0.064 56.134 56.287 -0.362 0.000 0.957 95 K CB 0.239 32.630 32.500 -0.183 0.000 1.018 95 K HN -0.021 nan 8.250 nan 0.000 0.484 96 L N 0.069 121.015 121.223 -0.462 0.000 2.209 96 L HA 0.024 4.362 4.340 -0.002 0.000 0.207 96 L C -0.203 176.525 176.870 -0.236 0.000 1.094 96 L CA 0.456 55.104 54.840 -0.321 0.000 0.790 96 L CB -0.573 41.310 42.059 -0.293 0.000 0.932 96 L HN 0.436 nan 8.230 nan 0.000 0.447 97 H N -1.098 117.982 119.070 0.018 0.000 2.819 97 H HA -0.091 4.464 4.556 -0.002 0.000 0.315 97 H C -0.381 175.034 175.328 0.144 0.000 1.242 97 H CA 0.095 56.195 56.048 0.086 0.000 1.157 97 H CB -2.267 27.550 29.762 0.091 0.000 1.451 97 H HN 0.097 nan 8.280 nan 0.000 0.430 98 V N 1.517 121.491 119.914 0.099 0.000 2.406 98 V HA 0.046 4.165 4.120 -0.002 0.000 0.272 98 V C 1.010 177.057 176.094 -0.079 0.000 1.043 98 V CA -0.553 61.599 62.300 -0.245 0.000 0.915 98 V CB 1.791 33.329 31.823 -0.476 0.000 0.988 98 V HN 0.298 nan 8.190 nan 0.000 0.466 99 D N 8.374 128.733 120.400 -0.069 0.000 2.472 99 D HA 0.059 4.698 4.640 -0.002 0.000 0.248 99 D C -1.300 174.712 176.300 -0.481 0.000 1.174 99 D CA -1.631 52.286 54.000 -0.139 0.000 0.883 99 D CB 1.729 42.539 40.800 0.017 0.000 1.149 99 D HN 0.248 nan 8.370 nan 0.000 0.488 100 P HA -0.137 nan 4.420 nan 0.000 0.225 100 P C 0.961 177.972 177.300 -0.483 0.000 1.148 100 P CA 0.690 63.322 63.100 -0.779 0.000 0.779 100 P CB 0.332 31.656 31.700 -0.626 0.000 0.780 101 E N 0.924 120.941 120.200 -0.304 0.000 2.204 101 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 101 E C 1.638 178.142 176.600 -0.161 0.000 0.990 101 E CA 1.344 57.650 56.400 -0.157 0.000 0.821 101 E CB -1.154 28.497 29.700 -0.081 0.000 0.750 101 E HN 0.272 nan 8.360 nan 0.000 0.477 102 N N -0.983 117.560 118.700 -0.263 0.000 2.149 102 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 102 N C 1.100 176.516 175.510 -0.157 0.000 1.019 102 N CA 1.300 54.221 53.050 -0.214 0.000 0.857 102 N CB -0.223 38.099 38.487 -0.275 0.000 0.997 102 N HN 0.176 nan 8.380 nan 0.000 0.426 103 F N 1.214 121.124 119.950 -0.067 0.000 2.234 103 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 103 F C 2.142 177.908 175.800 -0.055 0.000 1.087 103 F CA 0.717 58.670 58.000 -0.077 0.000 1.340 103 F CB -0.431 38.494 39.000 -0.125 0.000 1.031 103 F HN 0.029 nan 8.300 nan 0.000 0.500 104 R N 0.424 120.974 120.500 0.082 0.000 2.119 104 R HA 0.018 4.356 4.340 -0.002 0.000 0.222 104 R C 2.140 178.444 176.300 0.007 0.000 1.088 104 R CA 0.918 57.046 56.100 0.047 0.000 0.984 104 R CB -0.984 29.328 30.300 0.021 0.000 0.884 104 R HN 0.336 nan 8.270 nan 0.000 0.447 105 L N 0.981 122.170 121.223 -0.058 0.000 2.017 105 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 105 L C 2.535 179.395 176.870 -0.016 0.000 1.073 105 L CA 0.873 55.623 54.840 -0.151 0.000 0.745 105 L CB -0.583 41.245 42.059 -0.384 0.000 0.894 105 L HN 0.112 nan 8.230 nan 0.000 0.432 106 L N 0.539 121.781 121.223 0.031 0.000 2.079 106 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 106 L C 2.361 179.256 176.870 0.042 0.000 1.081 106 L CA 2.137 57.013 54.840 0.061 0.000 0.752 106 L CB -1.117 41.000 42.059 0.096 0.000 0.896 106 L HN 0.169 nan 8.230 nan 0.000 0.433 107 G N -0.794 108.042 108.800 0.060 0.000 2.446 107 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.217 107 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.217 107 G C 1.460 176.404 174.900 0.074 0.000 1.168 107 G CA 0.943 46.087 45.100 0.073 0.000 0.771 107 G HN 0.463 nan 8.290 nan 0.000 0.551 108 N N 0.243 118.987 118.700 0.074 0.000 2.142 108 N HA -0.079 4.659 4.740 -0.002 0.000 0.186 108 N C 2.353 177.913 175.510 0.083 0.000 1.023 108 N CA 1.006 54.110 53.050 0.090 0.000 0.852 108 N CB -0.568 37.971 38.487 0.088 0.000 0.998 108 N HN 0.194 nan 8.380 nan 0.000 0.424 109 V N 1.468 121.433 119.914 0.085 0.000 2.287 109 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 109 V C 2.385 178.475 176.094 -0.007 0.000 1.053 109 V CA 1.188 63.522 62.300 0.057 0.000 1.027 109 V CB -0.598 31.275 31.823 0.085 0.000 0.646 109 V HN 0.215 nan 8.190 nan 0.000 0.447 110 L N 0.001 121.209 121.223 -0.024 0.000 2.042 110 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 110 L C 2.333 179.151 176.870 -0.086 0.000 1.076 110 L CA 1.935 56.728 54.840 -0.079 0.000 0.749 110 L CB -0.515 41.467 42.059 -0.129 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.201 118.706 119.914 -0.012 0.000 2.407 111 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 111 V C 2.593 178.628 176.094 -0.097 0.000 1.055 111 V CA 1.765 64.067 62.300 0.003 0.000 1.049 111 V CB -0.713 31.226 31.823 0.192 0.000 0.662 111 V HN 0.665 nan 8.190 nan 0.000 0.455 112 C N -0.856 118.422 119.300 -0.036 0.000 2.446 112 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 112 C C 2.731 177.670 174.990 -0.086 0.000 1.275 112 C CA 0.692 59.686 59.018 -0.040 0.000 1.727 112 C CB -0.765 26.969 27.740 -0.010 0.000 2.010 112 C HN 0.434 nan 8.230 nan 0.000 0.486 113 V N 1.241 121.089 119.914 -0.110 0.000 2.343 113 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 113 V C 2.307 178.285 176.094 -0.193 0.000 1.051 113 V CA 1.897 64.129 62.300 -0.113 0.000 1.036 113 V CB -0.605 31.113 31.823 -0.176 0.000 0.654 113 V HN 0.562 nan 8.190 nan 0.000 0.451 114 L N -0.075 120.935 121.223 -0.354 0.000 2.141 114 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 114 L C 2.662 179.203 176.870 -0.548 0.000 1.094 114 L CA 1.325 55.887 54.840 -0.462 0.000 0.763 114 L CB -0.777 40.808 42.059 -0.789 0.000 0.908 114 L HN 0.354 nan 8.230 nan 0.000 0.437 115 A N -0.994 121.455 122.820 -0.618 0.000 1.897 115 A HA -0.239 4.079 4.320 -0.002 0.000 0.215 115 A C 2.236 179.825 177.584 0.008 0.000 1.181 115 A CA 1.302 53.166 52.037 -0.289 0.000 0.620 115 A CB -0.888 18.078 19.000 -0.057 0.000 0.821 115 A HN 0.464 nan 8.150 nan 0.000 0.443 116 H N -1.205 117.826 119.070 -0.065 0.000 2.319 116 H HA -0.207 4.349 4.556 -0.001 0.000 0.297 116 H C 2.045 177.371 175.328 -0.004 0.000 1.097 116 H CA 2.095 58.145 56.048 0.004 0.000 1.285 116 H CB -0.128 29.676 29.762 0.071 0.000 1.368 116 H HN 0.722 nan 8.280 nan 0.000 0.495 117 H N -1.485 117.442 119.070 -0.239 0.000 2.363 117 H HA -0.088 4.467 4.556 -0.002 0.000 0.301 117 H C 1.592 176.574 175.328 -0.576 0.000 1.074 117 H CA 1.092 56.853 56.048 -0.478 0.000 1.354 117 H CB 0.035 29.459 29.762 -0.563 0.000 1.397 117 H HN 0.340 nan 8.280 nan 0.000 0.516 118 F N 0.447 120.390 119.950 -0.011 0.000 2.749 118 F HA 0.159 4.685 4.527 -0.002 0.000 0.300 118 F C 1.893 177.718 175.800 0.041 0.000 1.103 118 F CA 0.279 58.291 58.000 0.021 0.000 1.342 118 F CB 0.327 39.370 39.000 0.073 0.000 1.098 118 F HN 0.224 nan 8.300 nan 0.000 0.586 119 G N 2.026 110.907 108.800 0.135 0.000 2.652 119 G HA2 -0.485 3.474 3.960 -0.002 0.000 0.318 119 G HA3 -0.485 3.474 3.960 -0.002 0.000 0.318 119 G C 1.514 176.526 174.900 0.188 0.000 1.295 119 G CA 0.845 46.014 45.100 0.115 0.000 0.999 119 G HN 0.321 nan 8.290 nan 0.000 0.548 120 K N 1.569 122.051 120.400 0.137 0.000 2.281 120 K HA -0.114 4.204 4.320 -0.002 0.000 0.203 120 K C 2.040 178.732 176.600 0.153 0.000 1.046 120 K CA 2.475 58.840 56.287 0.129 0.000 0.938 120 K CB -0.495 32.055 32.500 0.084 0.000 0.737 120 K HN 0.763 nan 8.250 nan 0.000 0.458 121 E N -0.348 119.973 120.200 0.202 0.000 2.268 121 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 121 E C -0.299 176.425 176.600 0.207 0.000 0.995 121 E CA 0.157 56.677 56.400 0.199 0.000 0.836 121 E CB -0.067 29.798 29.700 0.276 0.000 0.763 121 E HN 0.280 nan 8.360 nan 0.000 0.491 122 F N 2.421 122.428 119.950 0.095 0.000 2.626 122 F HA 0.062 4.588 4.527 -0.002 0.000 0.353 122 F C 0.259 176.098 175.800 0.065 0.000 1.230 122 F CA -0.281 57.759 58.000 0.066 0.000 1.298 122 F CB -0.397 38.661 39.000 0.096 0.000 1.670 122 F HN -0.196 nan 8.300 nan 0.000 0.633 123 T N 1.732 116.236 114.554 -0.084 0.000 2.813 123 T HA 0.189 4.538 4.350 -0.002 0.000 0.297 123 T C -1.518 173.089 174.700 -0.155 0.000 1.036 123 T CA -1.477 60.580 62.100 -0.072 0.000 1.044 123 T CB 1.100 69.943 68.868 -0.041 0.000 0.993 123 T HN 0.150 nan 8.240 nan 0.000 0.535 124 P HA -0.121 nan 4.420 nan 0.000 0.217 124 P C -1.249 175.994 177.300 -0.095 0.000 1.162 124 P CA 1.736 64.800 63.100 -0.060 0.000 0.901 124 P CB -1.203 30.487 31.700 -0.016 0.000 0.793 125 P HA -0.030 nan 4.420 nan 0.000 0.223 125 P C 1.526 178.754 177.300 -0.120 0.000 1.151 125 P CA 0.920 63.971 63.100 -0.081 0.000 0.787 125 P CB -0.338 31.329 31.700 -0.055 0.000 0.788 126 V N 0.214 120.009 119.914 -0.199 0.000 2.591 126 V HA -0.157 3.962 4.120 -0.002 0.000 0.249 126 V C 2.865 178.768 176.094 -0.318 0.000 1.053 126 V CA 1.483 63.646 62.300 -0.229 0.000 1.068 126 V CB -0.991 30.676 31.823 -0.260 0.000 0.689 126 V HN 0.158 nan 8.190 nan 0.000 0.462 127 Q N 0.197 119.680 119.800 -0.529 0.000 2.079 127 Q HA -0.172 4.166 4.340 -0.002 0.000 0.200 127 Q C 2.257 178.243 176.000 -0.023 0.000 0.974 127 Q CA 1.756 57.341 55.803 -0.364 0.000 0.840 127 Q CB -0.199 28.401 28.738 -0.230 0.000 0.898 127 Q HN 0.609 nan 8.270 nan 0.000 0.430 128 A N 0.863 123.658 122.820 -0.043 0.000 1.940 128 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 128 A C 2.254 179.838 177.584 -0.000 0.000 1.176 128 A CA 1.751 53.788 52.037 -0.001 0.000 0.631 128 A CB -0.868 18.124 19.000 -0.014 0.000 0.814 128 A HN 0.558 nan 8.150 nan 0.000 0.446 129 A N -1.626 121.172 122.820 -0.036 0.000 1.873 129 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 129 A C 2.094 179.618 177.584 -0.101 0.000 1.186 129 A CA 1.481 53.460 52.037 -0.095 0.000 0.616 129 A CB -0.775 18.136 19.000 -0.149 0.000 0.823 129 A HN 0.551 nan 8.150 nan 0.000 0.442 130 Y N 0.338 120.653 120.300 0.024 0.000 2.242 130 Y HA -0.207 4.342 4.550 -0.002 0.000 0.291 130 Y C 2.860 178.831 175.900 0.119 0.000 1.137 130 Y CA 1.719 59.892 58.100 0.122 0.000 1.181 130 Y CB -0.103 38.524 38.460 0.278 0.000 0.989 130 Y HN 0.311 nan 8.280 nan 0.000 0.527 131 Q N 0.598 120.529 119.800 0.219 0.000 2.061 131 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 131 Q C 2.071 178.129 176.000 0.097 0.000 0.984 131 Q CA 1.622 57.518 55.803 0.155 0.000 0.846 131 Q CB -0.406 28.402 28.738 0.116 0.000 0.902 131 Q HN 0.504 nan 8.270 nan 0.000 0.421 132 K N -0.049 120.381 120.400 0.051 0.000 2.032 132 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 132 K C 2.258 178.857 176.600 -0.002 0.000 1.048 132 K CA 1.439 57.735 56.287 0.016 0.000 0.927 132 K CB -0.181 32.308 32.500 -0.018 0.000 0.712 132 K HN -0.012 nan 8.250 nan 0.000 0.441 133 V N 1.371 121.271 119.914 -0.024 0.000 2.261 133 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 133 V C 2.384 178.499 176.094 0.035 0.000 1.047 133 V CA 1.985 64.251 62.300 -0.056 0.000 1.015 133 V CB -0.589 31.130 31.823 -0.173 0.000 0.642 133 V HN 0.290 nan 8.190 nan 0.000 0.446 134 V N -0.666 119.345 119.914 0.162 0.000 2.626 134 V HA -0.104 4.015 4.120 -0.002 0.000 0.252 134 V C 2.397 178.552 176.094 0.102 0.000 1.067 134 V CA 1.859 64.285 62.300 0.210 0.000 1.081 134 V CB -1.204 30.767 31.823 0.248 0.000 0.686 134 V HN 0.382 nan 8.190 nan 0.000 0.468 135 A N 1.343 124.205 122.820 0.070 0.000 1.898 135 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 135 A C 2.396 179.985 177.584 0.008 0.000 1.181 135 A CA 1.733 53.794 52.037 0.041 0.000 0.620 135 A CB -1.459 17.565 19.000 0.041 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.292 108.502 108.800 -0.010 0.000 2.459 136 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 136 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 136 G C 1.525 176.381 174.900 -0.073 0.000 1.183 136 G CA 1.407 46.485 45.100 -0.037 0.000 0.776 136 G HN 0.316 nan 8.290 nan 0.000 0.552 137 V N 1.638 121.486 119.914 -0.109 0.000 2.295 137 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 137 V C 3.352 179.261 176.094 -0.309 0.000 1.049 137 V CA 2.061 64.202 62.300 -0.266 0.000 1.024 137 V CB -1.011 30.656 31.823 -0.260 0.000 0.648 137 V HN 0.483 nan 8.190 nan 0.000 0.447 138 A N 0.373 123.111 122.820 -0.138 0.000 1.940 138 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 138 A C 2.041 179.597 177.584 -0.046 0.000 1.176 138 A CA 2.391 54.387 52.037 -0.069 0.000 0.631 138 A CB -0.904 18.135 19.000 0.066 0.000 0.814 138 A HN 0.723 nan 8.150 nan 0.000 0.446 139 N N 0.117 118.798 118.700 -0.032 0.000 2.084 139 N HA -0.079 4.660 4.740 -0.002 0.000 0.190 139 N C 2.030 177.551 175.510 0.019 0.000 1.030 139 N CA 1.083 54.138 53.050 0.007 0.000 0.849 139 N CB -0.303 38.190 38.487 0.009 0.000 1.012 139 N HN 0.488 nan 8.380 nan 0.000 0.423 140 A N 1.394 124.188 122.820 -0.044 0.000 1.917 140 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 140 A C 2.129 179.753 177.584 0.067 0.000 1.182 140 A CA 1.221 53.254 52.037 -0.007 0.000 0.633 140 A CB -0.802 18.193 19.000 -0.008 0.000 0.819 140 A HN 0.225 nan 8.150 nan 0.000 0.448 141 L N -1.374 119.724 121.223 -0.208 0.000 2.291 141 L HA -0.084 4.255 4.340 -0.002 0.000 0.214 141 L C 2.671 179.572 176.870 0.051 0.000 1.120 141 L CA 0.762 55.399 54.840 -0.339 0.000 0.799 141 L CB -0.180 41.197 42.059 -1.135 0.000 0.925 141 L HN 0.461 nan 8.230 nan 0.000 0.446 142 A N -1.135 121.767 122.820 0.137 0.000 2.220 142 A HA -0.095 4.224 4.320 -0.002 0.000 0.211 142 A C 1.884 179.648 177.584 0.299 0.000 1.176 142 A CA 0.501 52.666 52.037 0.213 0.000 0.834 142 A CB -0.635 18.391 19.000 0.043 0.000 0.868 142 A HN 0.628 nan 8.150 nan 0.000 0.488 143 H N -0.054 119.112 119.070 0.160 0.000 2.390 143 H HA -0.054 4.501 4.556 -0.002 0.000 0.298 143 H C 1.142 176.578 175.328 0.180 0.000 1.106 143 H CA 1.986 58.117 56.048 0.137 0.000 1.297 143 H CB 0.063 29.876 29.762 0.086 0.000 1.375 143 H HN 0.145 nan 8.280 nan 0.000 0.509 144 K N 0.525 120.756 120.400 -0.282 0.000 2.458 144 K HA 0.039 4.358 4.320 -0.002 0.000 0.194 144 K C -0.593 176.050 176.600 0.071 0.000 1.024 144 K CA -0.131 56.011 56.287 -0.242 0.000 1.108 144 K CB -0.126 32.193 32.500 -0.301 0.000 0.846 144 K HN 0.412 nan 8.250 nan 0.000 0.518 145 Y N 1.149 121.470 120.300 0.035 0.000 2.397 145 Y HA 0.004 4.553 4.550 -0.002 0.000 0.335 145 Y C 1.141 177.101 175.900 0.101 0.000 1.213 145 Y CA 0.108 58.242 58.100 0.057 0.000 1.391 145 Y CB 0.608 39.092 38.460 0.040 0.000 1.293 145 Y HN 0.283 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.149 119.070 0.131 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.095 56.048 0.079 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496