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 1j3y_1_D 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 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 H N 1.613 120.661 119.070 -0.037 0.000 2.882 2 H HA 0.588 5.144 4.556 -0.000 0.000 0.258 2 H C -0.665 174.639 175.328 -0.040 0.000 1.579 2 H CA -0.527 55.500 56.048 -0.035 0.000 1.340 2 H CB 0.253 29.999 29.762 -0.026 0.000 1.645 2 H HN 0.178 nan 8.280 nan 0.000 0.541 3 L N 3.006 124.299 121.223 0.117 0.000 2.305 3 L HA 0.125 4.465 4.340 -0.000 0.000 0.281 3 L C 0.858 177.761 176.870 0.056 0.000 1.085 3 L CA 0.185 55.042 54.840 0.028 0.000 0.813 3 L CB 1.685 43.727 42.059 -0.028 0.000 1.157 3 L HN 0.437 nan 8.230 nan 0.000 0.436 4 T N 4.246 118.791 114.554 -0.014 0.000 2.882 4 T HA 0.224 4.573 4.350 -0.000 0.000 0.287 4 T C -1.610 173.082 174.700 -0.014 0.000 1.014 4 T CA -1.534 60.555 62.100 -0.019 0.000 1.049 4 T CB 1.211 70.030 68.868 -0.081 0.000 1.001 4 T HN 0.400 nan 8.240 nan 0.000 0.525 5 P HA -0.106 nan 4.420 nan 0.000 0.216 5 P C 0.960 178.248 177.300 -0.019 0.000 1.154 5 P CA 1.274 64.367 63.100 -0.012 0.000 0.865 5 P CB 0.195 31.891 31.700 -0.007 0.000 0.789 6 E N -0.588 119.598 120.200 -0.023 0.000 2.107 6 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 6 E C 1.983 178.566 176.600 -0.029 0.000 0.982 6 E CA 1.001 57.386 56.400 -0.024 0.000 0.809 6 E CB -0.638 29.047 29.700 -0.026 0.000 0.756 6 E HN 0.392 nan 8.360 nan 0.000 0.459 7 E N 0.767 120.943 120.200 -0.040 0.000 2.051 7 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 7 E C 1.905 178.469 176.600 -0.060 0.000 0.991 7 E CA 1.081 57.450 56.400 -0.051 0.000 0.799 7 E CB -0.022 29.641 29.700 -0.062 0.000 0.748 7 E HN 0.118 nan 8.360 nan 0.000 0.449 8 K N 0.487 120.853 120.400 -0.056 0.000 2.020 8 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 8 K C 2.492 179.067 176.600 -0.042 0.000 1.050 8 K CA 1.787 58.036 56.287 -0.063 0.000 0.929 8 K CB -0.272 32.198 32.500 -0.050 0.000 0.714 8 K HN 0.112 nan 8.250 nan 0.000 0.443 9 S N 0.762 116.449 115.700 -0.022 0.000 2.399 9 S HA -0.111 4.358 4.470 -0.000 0.000 0.231 9 S C 2.236 176.846 174.600 0.017 0.000 1.022 9 S CA 0.981 59.180 58.200 -0.001 0.000 0.983 9 S CB -0.260 62.940 63.200 -0.000 0.000 0.803 9 S HN 0.315 nan 8.310 nan 0.000 0.480 10 A N 1.613 124.438 122.820 0.009 0.000 1.877 10 A HA 0.049 4.368 4.320 -0.000 0.000 0.216 10 A C 2.445 180.088 177.584 0.098 0.000 1.186 10 A CA 1.743 53.802 52.037 0.036 0.000 0.620 10 A CB -1.213 17.797 19.000 0.015 0.000 0.822 10 A HN 0.464 nan 8.150 nan 0.000 0.443 11 V N -0.413 119.513 119.914 0.021 0.000 2.261 11 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 11 V C 2.768 178.965 176.094 0.172 0.000 1.047 11 V CA 2.547 64.829 62.300 -0.030 0.000 1.015 11 V CB -1.232 30.391 31.823 -0.334 0.000 0.642 11 V HN 0.605 nan 8.190 nan 0.000 0.446 12 T N 0.170 114.781 114.554 0.094 0.000 2.821 12 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 12 T C 2.028 176.846 174.700 0.197 0.000 1.046 12 T CA 1.498 63.684 62.100 0.144 0.000 1.139 12 T CB -0.389 68.515 68.868 0.060 0.000 0.871 12 T HN 0.560 nan 8.240 nan 0.000 0.454 13 A N 1.373 124.278 122.820 0.141 0.000 1.877 13 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 13 A C 2.292 179.952 177.584 0.127 0.000 1.186 13 A CA 0.996 53.101 52.037 0.113 0.000 0.620 13 A CB -0.826 18.215 19.000 0.068 0.000 0.822 13 A HN 0.432 nan 8.150 nan 0.000 0.443 14 L N -1.385 119.932 121.223 0.157 0.000 2.056 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 14 L C 2.453 179.435 176.870 0.188 0.000 1.078 14 L CA 1.699 56.571 54.840 0.052 0.000 0.749 14 L CB -0.520 41.575 42.059 0.061 0.000 0.901 14 L HN 0.784 nan 8.230 nan 0.000 0.433 15 W N 0.819 122.239 121.300 0.200 0.000 2.374 15 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 15 W C 1.916 178.539 176.519 0.174 0.000 1.218 15 W CA 1.272 58.760 57.345 0.238 0.000 1.245 15 W CB -0.239 29.382 29.460 0.268 0.000 1.126 15 W HN 0.283 nan 8.180 nan 0.000 0.545 16 G N 0.612 109.550 108.800 0.230 0.000 2.501 16 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.220 16 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.220 16 G C 1.427 176.361 174.900 0.056 0.000 1.114 16 G CA 0.642 45.815 45.100 0.122 0.000 0.757 16 G HN 0.262 nan 8.290 nan 0.000 0.559 17 K N -0.338 120.113 120.400 0.085 0.000 2.374 17 K HA 0.251 4.571 4.320 -0.000 0.000 0.196 17 K C -0.109 176.560 176.600 0.115 0.000 1.023 17 K CA -0.299 56.077 56.287 0.148 0.000 1.103 17 K CB 1.217 33.902 32.500 0.308 0.000 0.848 17 K HN 0.105 nan 8.250 nan 0.000 0.528 18 V N 2.763 122.610 119.914 -0.111 0.000 2.461 18 V HA 0.038 4.158 4.120 -0.000 0.000 0.275 18 V C 0.145 176.007 176.094 -0.387 0.000 1.047 18 V CA -0.856 61.239 62.300 -0.340 0.000 0.955 18 V CB 1.090 32.383 31.823 -0.884 0.000 0.988 18 V HN 0.249 nan 8.190 nan 0.000 0.471 19 N N 4.742 123.217 118.700 -0.376 0.000 2.448 19 N HA 0.081 4.821 4.740 -0.000 0.000 0.250 19 N C 0.818 176.160 175.510 -0.279 0.000 1.136 19 N CA 0.045 52.922 53.050 -0.287 0.000 0.953 19 N CB 1.564 39.883 38.487 -0.280 0.000 1.251 19 N HN 0.422 nan 8.380 nan 0.000 0.502 20 V N 3.104 122.888 119.914 -0.217 0.000 2.490 20 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 20 V C 1.385 177.439 176.094 -0.067 0.000 1.061 20 V CA 1.536 63.765 62.300 -0.119 0.000 1.064 20 V CB -0.344 31.491 31.823 0.021 0.000 0.670 20 V HN 0.543 nan 8.190 nan 0.000 0.461 21 D N 0.134 120.491 120.400 -0.072 0.000 2.092 21 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 21 D C 2.230 178.480 176.300 -0.085 0.000 0.994 21 D CA 1.533 55.496 54.000 -0.060 0.000 0.828 21 D CB -0.213 40.552 40.800 -0.057 0.000 0.963 21 D HN 0.526 nan 8.370 nan 0.000 0.450 22 E N 0.043 120.166 120.200 -0.129 0.000 2.028 22 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 22 E C 2.298 178.808 176.600 -0.151 0.000 0.988 22 E CA 0.621 56.933 56.400 -0.146 0.000 0.799 22 E CB 0.048 29.625 29.700 -0.204 0.000 0.755 22 E HN 0.043 nan 8.360 nan 0.000 0.447 23 V N 0.839 120.637 119.914 -0.194 0.000 2.343 23 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 23 V C 2.303 178.341 176.094 -0.093 0.000 1.051 23 V CA 1.961 64.158 62.300 -0.172 0.000 1.036 23 V CB -0.915 30.769 31.823 -0.231 0.000 0.654 23 V HN 0.408 nan 8.190 nan 0.000 0.451 24 G N 0.088 108.850 108.800 -0.063 0.000 2.421 24 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 24 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 24 G C 1.646 176.523 174.900 -0.038 0.000 1.171 24 G CA 0.918 46.000 45.100 -0.029 0.000 0.775 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.509 109.282 108.800 -0.045 0.000 2.418 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 25 G C 1.621 176.497 174.900 -0.041 0.000 1.158 25 G CA 1.356 46.433 45.100 -0.039 0.000 0.771 25 G HN 0.494 nan 8.290 nan 0.000 0.545 26 E N 0.705 120.874 120.200 -0.052 0.000 2.051 26 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 26 E C 2.724 179.302 176.600 -0.038 0.000 0.991 26 E CA 1.421 57.795 56.400 -0.044 0.000 0.799 26 E CB -0.457 29.211 29.700 -0.052 0.000 0.748 26 E HN 0.295 nan 8.360 nan 0.000 0.449 27 A N 0.314 123.109 122.820 -0.042 0.000 1.877 27 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 27 A C 2.187 179.760 177.584 -0.019 0.000 1.186 27 A CA 1.496 53.514 52.037 -0.033 0.000 0.620 27 A CB -0.818 18.154 19.000 -0.047 0.000 0.822 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N 0.050 121.259 121.223 -0.023 0.000 2.056 28 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 28 L C 2.412 179.259 176.870 -0.038 0.000 1.078 28 L CA 2.207 57.033 54.840 -0.023 0.000 0.749 28 L CB -1.021 41.020 42.059 -0.029 0.000 0.901 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 G N -0.872 107.906 108.800 -0.037 0.000 2.421 29 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 29 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 29 G C 1.765 176.639 174.900 -0.044 0.000 1.171 29 G CA 0.757 45.834 45.100 -0.038 0.000 0.775 29 G HN 0.367 nan 8.290 nan 0.000 0.543 30 R N -0.604 119.870 120.500 -0.043 0.000 2.120 30 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 30 R C 2.468 178.732 176.300 -0.060 0.000 1.123 30 R CA 0.904 56.968 56.100 -0.061 0.000 0.975 30 R CB -0.457 29.810 30.300 -0.054 0.000 0.866 30 R HN 0.361 nan 8.270 nan 0.000 0.446 31 L N 1.057 122.279 121.223 -0.003 0.000 2.012 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 31 L C 1.863 178.727 176.870 -0.010 0.000 1.073 31 L CA 1.771 56.649 54.840 0.063 0.000 0.748 31 L CB -0.275 41.828 42.059 0.074 0.000 0.891 31 L HN 0.155 nan 8.230 nan 0.000 0.431 32 L N -2.041 119.162 121.223 -0.034 0.000 2.217 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 32 L C 2.291 179.107 176.870 -0.090 0.000 1.107 32 L CA 0.500 55.314 54.840 -0.044 0.000 0.783 32 L CB -0.490 41.556 42.059 -0.022 0.000 0.919 32 L HN 0.141 nan 8.230 nan 0.000 0.442 33 V N -0.914 118.935 119.914 -0.109 0.000 2.346 33 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 33 V C 2.291 178.253 176.094 -0.220 0.000 1.037 33 V CA 1.134 63.357 62.300 -0.128 0.000 1.029 33 V CB 0.204 31.964 31.823 -0.104 0.000 0.663 33 V HN 0.148 nan 8.190 nan 0.000 0.454 34 V N -1.427 118.282 119.914 -0.341 0.000 2.488 34 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 34 V C 0.709 176.252 176.094 -0.919 0.000 1.046 34 V CA 1.209 63.138 62.300 -0.617 0.000 1.053 34 V CB -0.500 30.859 31.823 -0.773 0.000 0.679 34 V HN 0.617 nan 8.190 nan 0.000 0.458 35 Y N 0.286 120.311 120.300 -0.457 0.000 2.837 35 Y HA 0.398 4.948 4.550 -0.000 0.000 0.356 35 Y C -1.804 173.494 175.900 -1.002 0.000 1.035 35 Y CA -2.879 54.549 58.100 -1.119 0.000 1.165 35 Y CB 0.376 38.121 38.460 -1.191 0.000 1.147 35 Y HN 0.158 nan 8.280 nan 0.000 0.628 36 P HA -0.152 nan 4.420 nan 0.000 0.225 36 P C 1.069 178.366 177.300 -0.005 0.000 1.148 36 P CA 1.156 64.178 63.100 -0.130 0.000 0.779 36 P CB -0.097 31.603 31.700 0.000 0.000 0.780 37 W N 0.969 122.317 121.300 0.079 0.000 2.468 37 W HA -0.085 4.575 4.660 -0.000 0.000 0.262 37 W C 1.458 177.992 176.519 0.026 0.000 1.241 37 W CA 1.433 58.796 57.345 0.029 0.000 1.232 37 W CB -2.461 27.012 29.460 0.021 0.000 1.124 37 W HN -0.058 nan 8.180 nan 0.000 0.597 38 T N -1.697 112.791 114.554 -0.111 0.000 3.113 38 T HA -0.098 4.251 4.350 -0.000 0.000 0.263 38 T C 1.452 176.293 174.700 0.236 0.000 1.143 38 T CA 1.184 63.348 62.100 0.108 0.000 1.090 38 T CB -0.440 68.475 68.868 0.079 0.000 0.922 38 T HN 0.457 nan 8.240 nan 0.000 0.521 39 Q N 0.974 120.851 119.800 0.129 0.000 2.436 39 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 39 Q C 2.513 178.527 176.000 0.024 0.000 0.965 39 Q CA 0.698 56.608 55.803 0.177 0.000 0.910 39 Q CB -0.236 28.559 28.738 0.094 0.000 0.980 39 Q HN 0.750 nan 8.270 nan 0.000 0.491 40 R N -0.026 120.367 120.500 -0.177 0.000 2.159 40 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 40 R C 0.935 176.885 176.300 -0.583 0.000 1.131 40 R CA 1.462 57.319 56.100 -0.405 0.000 0.982 40 R CB -0.422 29.554 30.300 -0.540 0.000 0.868 40 R HN 0.177 nan 8.270 nan 0.000 0.453 41 F N -0.265 119.433 119.950 -0.420 0.000 2.780 41 F HA 0.205 4.732 4.527 -0.000 0.000 0.299 41 F C 0.519 175.683 175.800 -1.061 0.000 1.146 41 F CA 0.171 57.681 58.000 -0.815 0.000 1.428 41 F CB 0.237 38.522 39.000 -1.192 0.000 1.115 41 F HN -0.089 nan 8.300 nan 0.000 0.583 42 F N -0.755 119.078 119.950 -0.195 0.000 2.791 42 F HA 0.240 4.767 4.527 -0.000 0.000 0.316 42 F C 1.479 177.134 175.800 -0.241 0.000 1.134 42 F CA -0.832 56.867 58.000 -0.501 0.000 1.222 42 F CB -0.485 38.068 39.000 -0.746 0.000 1.034 42 F HN -0.109 nan 8.300 nan 0.000 0.516 43 E N 0.296 120.488 120.200 -0.013 0.000 2.171 43 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 43 E C 2.160 178.829 176.600 0.115 0.000 0.997 43 E CA 1.750 58.177 56.400 0.046 0.000 0.810 43 E CB -0.200 29.504 29.700 0.007 0.000 0.738 43 E HN 0.446 nan 8.360 nan 0.000 0.467 44 S N 0.254 116.041 115.700 0.146 0.000 2.507 44 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 44 S C 1.555 176.398 174.600 0.405 0.000 0.988 44 S CA 0.266 58.606 58.200 0.234 0.000 0.944 44 S CB -0.319 63.015 63.200 0.223 0.000 0.762 44 S HN 0.053 nan 8.310 nan 0.000 0.526 45 F N 2.753 122.768 119.950 0.109 0.000 2.748 45 F HA 0.353 4.880 4.527 -0.000 0.000 0.299 45 F C 2.048 177.880 175.800 0.053 0.000 1.154 45 F CA -0.399 57.652 58.000 0.084 0.000 1.446 45 F CB -0.961 38.096 39.000 0.096 0.000 1.112 45 F HN 0.502 nan 8.300 nan 0.000 0.584 46 G N -0.030 108.908 108.800 0.229 0.000 2.520 46 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.248 46 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.248 46 G C -0.500 174.468 174.900 0.113 0.000 1.161 46 G CA -0.155 45.023 45.100 0.130 0.000 0.946 46 G HN 0.190 nan 8.290 nan 0.000 0.565 47 D N 1.724 122.172 120.400 0.081 0.000 2.346 47 D HA 0.441 5.081 4.640 -0.000 0.000 0.260 47 D C 1.116 177.456 176.300 0.067 0.000 1.252 47 D CA 0.123 54.159 54.000 0.061 0.000 0.895 47 D CB -0.016 40.807 40.800 0.039 0.000 1.097 47 D HN 0.449 nan 8.370 nan 0.000 0.489 48 L N 2.964 124.226 121.223 0.065 0.000 3.202 48 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 48 L C 1.791 178.683 176.870 0.036 0.000 1.268 48 L CA -0.221 54.653 54.840 0.057 0.000 1.034 48 L CB 0.236 42.340 42.059 0.075 0.000 1.407 48 L HN 0.292 nan 8.230 nan 0.000 0.581 49 S N -1.545 114.173 115.700 0.029 0.000 2.461 49 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 49 S C 1.010 175.617 174.600 0.012 0.000 1.005 49 S CA 0.675 58.888 58.200 0.021 0.000 0.942 49 S CB -0.264 62.947 63.200 0.019 0.000 0.776 49 S HN 0.487 nan 8.310 nan 0.000 0.514 50 T N -3.152 111.407 114.554 0.008 0.000 2.883 50 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 50 T C -2.730 171.966 174.700 -0.006 0.000 1.117 50 T CA -1.798 60.302 62.100 -0.000 0.000 1.006 50 T CB 1.432 70.299 68.868 -0.001 0.000 1.191 50 T HN -0.234 nan 8.240 nan 0.000 0.508 51 P HA -0.088 nan 4.420 nan 0.000 0.215 51 P C 0.936 178.226 177.300 -0.017 0.000 1.157 51 P CA 1.217 64.303 63.100 -0.023 0.000 0.874 51 P CB -0.039 31.642 31.700 -0.031 0.000 0.790 52 D N -0.926 119.466 120.400 -0.013 0.000 2.123 52 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 52 D C 2.018 178.314 176.300 -0.006 0.000 0.992 52 D CA 1.627 55.620 54.000 -0.011 0.000 0.833 52 D CB -0.861 39.933 40.800 -0.009 0.000 0.954 52 D HN 0.064 nan 8.370 nan 0.000 0.455 53 A N 0.464 123.283 122.820 -0.001 0.000 1.902 53 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 53 A C 2.533 180.124 177.584 0.011 0.000 1.181 53 A CA 1.323 53.364 52.037 0.007 0.000 0.623 53 A CB -0.748 18.260 19.000 0.013 0.000 0.818 53 A HN 0.149 nan 8.150 nan 0.000 0.443 54 V N 0.007 119.925 119.914 0.008 0.000 2.261 54 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 54 V C 2.699 178.793 176.094 0.000 0.000 1.047 54 V CA 2.063 64.369 62.300 0.010 0.000 1.015 54 V CB -0.696 31.126 31.823 -0.002 0.000 0.642 54 V HN 0.497 nan 8.190 nan 0.000 0.446 55 M N 0.632 120.226 119.600 -0.011 0.000 2.117 55 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 55 M C 2.189 178.479 176.300 -0.017 0.000 1.065 55 M CA 2.080 57.370 55.300 -0.017 0.000 1.114 55 M CB -1.806 30.782 32.600 -0.020 0.000 1.361 55 M HN 0.437 nan 8.290 nan 0.000 0.408 56 G N -0.048 108.744 108.800 -0.013 0.000 2.880 56 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 56 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 56 G C 0.698 175.589 174.900 -0.016 0.000 1.157 56 G CA -0.235 44.856 45.100 -0.015 0.000 0.779 56 G HN 0.422 nan 8.290 nan 0.000 0.539 57 N N 1.296 119.991 118.700 -0.008 0.000 2.434 57 N HA 0.070 4.809 4.740 -0.000 0.000 0.268 57 N C -1.487 173.998 175.510 -0.042 0.000 1.256 57 N CA -1.224 51.821 53.050 -0.010 0.000 0.914 57 N CB 1.810 40.312 38.487 0.025 0.000 1.088 57 N HN -0.082 nan 8.380 nan 0.000 0.478 58 P HA -0.109 nan 4.420 nan 0.000 0.218 58 P C 0.780 177.993 177.300 -0.145 0.000 1.148 58 P CA 1.481 64.532 63.100 -0.081 0.000 0.822 58 P CB 0.354 32.012 31.700 -0.071 0.000 0.784 59 K N -0.819 119.438 120.400 -0.239 0.000 2.116 59 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 59 K C 1.929 178.223 176.600 -0.510 0.000 1.052 59 K CA 0.894 56.853 56.287 -0.548 0.000 0.952 59 K CB -0.628 31.320 32.500 -0.919 0.000 0.729 59 K HN -0.004 nan 8.250 nan 0.000 0.446 60 V N 2.113 121.932 119.914 -0.158 0.000 2.343 60 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 60 V C 2.101 178.202 176.094 0.012 0.000 1.051 60 V CA 1.696 64.031 62.300 0.059 0.000 1.036 60 V CB -0.352 31.507 31.823 0.061 0.000 0.654 60 V HN 0.281 nan 8.190 nan 0.000 0.451 61 K N 0.148 120.528 120.400 -0.033 0.000 2.026 61 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 61 K C 2.318 178.906 176.600 -0.020 0.000 1.048 61 K CA 1.527 57.797 56.287 -0.029 0.000 0.929 61 K CB -0.413 32.064 32.500 -0.039 0.000 0.713 61 K HN 0.473 nan 8.250 nan 0.000 0.439 62 A N 0.825 123.621 122.820 -0.039 0.000 1.898 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 62 A C 1.949 179.568 177.584 0.059 0.000 1.181 62 A CA 1.703 53.732 52.037 -0.013 0.000 0.620 62 A CB -0.678 18.292 19.000 -0.050 0.000 0.819 62 A HN 0.336 nan 8.150 nan 0.000 0.442 63 H N -0.366 118.696 119.070 -0.014 0.000 2.357 63 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 63 H C 2.195 177.582 175.328 0.099 0.000 1.082 63 H CA 1.552 57.664 56.048 0.107 0.000 1.342 63 H CB -0.586 29.352 29.762 0.293 0.000 1.389 63 H HN 0.339 nan 8.280 nan 0.000 0.511 64 G N 0.663 109.476 108.800 0.022 0.000 2.491 64 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.218 64 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.218 64 G C 1.726 176.608 174.900 -0.030 0.000 1.180 64 G CA 0.990 46.070 45.100 -0.033 0.000 0.774 64 G HN 0.467 nan 8.290 nan 0.000 0.562 65 K N 0.605 121.000 120.400 -0.007 0.000 2.063 65 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 65 K C 2.426 179.046 176.600 0.033 0.000 1.048 65 K CA 1.787 58.082 56.287 0.014 0.000 0.928 65 K CB -0.243 32.265 32.500 0.012 0.000 0.713 65 K HN 0.332 nan 8.250 nan 0.000 0.442 66 K N 0.381 120.788 120.400 0.011 0.000 2.026 66 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 66 K C 1.968 178.582 176.600 0.023 0.000 1.048 66 K CA 1.437 57.741 56.287 0.029 0.000 0.929 66 K CB -0.010 32.521 32.500 0.052 0.000 0.713 66 K HN 0.032 nan 8.250 nan 0.000 0.439 67 V N 1.852 121.714 119.914 -0.088 0.000 2.287 67 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 67 V C 2.340 178.502 176.094 0.113 0.000 1.053 67 V CA 1.530 63.816 62.300 -0.024 0.000 1.027 67 V CB -0.305 31.442 31.823 -0.127 0.000 0.646 67 V HN 0.419 nan 8.190 nan 0.000 0.447 68 L N 0.017 121.308 121.223 0.115 0.000 2.313 68 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 68 L C 2.417 179.503 176.870 0.359 0.000 1.119 68 L CA 1.409 56.393 54.840 0.239 0.000 0.809 68 L CB -0.898 41.271 42.059 0.184 0.000 0.933 68 L HN 0.490 nan 8.230 nan 0.000 0.449 69 G N -0.516 108.431 108.800 0.244 0.000 2.418 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 69 G C 1.686 176.727 174.900 0.235 0.000 1.158 69 G CA 0.753 45.994 45.100 0.234 0.000 0.771 69 G HN 0.482 nan 8.290 nan 0.000 0.545 70 A N 0.262 123.220 122.820 0.231 0.000 1.930 70 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 70 A C 2.139 179.933 177.584 0.351 0.000 1.175 70 A CA 1.388 53.575 52.037 0.250 0.000 0.627 70 A CB -0.516 18.648 19.000 0.273 0.000 0.815 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 F N 0.884 120.957 119.950 0.204 0.000 2.095 71 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 71 F C 2.741 178.566 175.800 0.041 0.000 1.104 71 F CA 2.011 60.099 58.000 0.146 0.000 1.232 71 F CB -0.334 38.696 39.000 0.049 0.000 0.987 71 F HN 0.250 nan 8.300 nan 0.000 0.475 72 S N 0.035 115.887 115.700 0.253 0.000 2.359 72 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 72 S C 1.818 176.409 174.600 -0.016 0.000 1.035 72 S CA 1.893 60.152 58.200 0.099 0.000 1.018 72 S CB -0.680 62.853 63.200 0.556 0.000 0.876 72 S HN 0.505 nan 8.310 nan 0.000 0.448 73 D N 0.886 121.322 120.400 0.059 0.000 2.149 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 73 D C 2.107 178.383 176.300 -0.040 0.000 0.990 73 D CA 1.302 55.312 54.000 0.015 0.000 0.839 73 D CB -1.139 39.675 40.800 0.024 0.000 0.948 73 D HN 0.560 nan 8.370 nan 0.000 0.460 74 G N 0.747 109.482 108.800 -0.109 0.000 2.462 74 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 74 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 74 G C 1.642 176.440 174.900 -0.170 0.000 1.121 74 G CA 0.228 45.226 45.100 -0.170 0.000 0.758 74 G HN 0.293 nan 8.290 nan 0.000 0.559 75 L N 0.455 121.493 121.223 -0.307 0.000 2.456 75 L HA 0.056 4.396 4.340 -0.000 0.000 0.224 75 L C 2.995 179.728 176.870 -0.228 0.000 1.148 75 L CA 0.553 55.187 54.840 -0.343 0.000 0.825 75 L CB -0.194 41.571 42.059 -0.490 0.000 0.937 75 L HN 0.291 nan 8.230 nan 0.000 0.450 76 A N -1.260 121.432 122.820 -0.213 0.000 2.238 76 A HA -0.060 4.260 4.320 -0.000 0.000 0.208 76 A C 0.680 177.963 177.584 -0.501 0.000 1.177 76 A CA 0.548 52.389 52.037 -0.327 0.000 0.804 76 A CB -0.587 18.190 19.000 -0.373 0.000 0.823 76 A HN 0.502 nan 8.150 nan 0.000 0.482 77 H N -1.318 117.652 119.070 -0.167 0.000 2.676 77 H HA 0.278 4.834 4.556 -0.000 0.000 0.238 77 H C 0.746 175.991 175.328 -0.138 0.000 1.276 77 H CA -0.577 55.378 56.048 -0.154 0.000 0.983 77 H CB 0.488 30.131 29.762 -0.198 0.000 2.000 77 H HN 0.156 nan 8.280 nan 0.000 0.584 78 L N 0.618 121.799 121.223 -0.070 0.000 2.187 78 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 78 L C 1.134 177.973 176.870 -0.052 0.000 1.100 78 L CA 1.656 56.448 54.840 -0.079 0.000 0.765 78 L CB -0.235 41.759 42.059 -0.109 0.000 0.904 78 L HN 0.476 nan 8.230 nan 0.000 0.437 79 D N -1.568 118.806 120.400 -0.042 0.000 2.340 79 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 79 D C 0.599 176.877 176.300 -0.037 0.000 1.039 79 D CA 0.340 54.315 54.000 -0.042 0.000 0.866 79 D CB 0.167 40.940 40.800 -0.045 0.000 0.913 79 D HN 0.179 nan 8.370 nan 0.000 0.523 80 N N 0.492 119.180 118.700 -0.020 0.000 2.651 80 N HA 0.118 4.858 4.740 -0.000 0.000 0.277 80 N C 0.879 176.363 175.510 -0.044 0.000 1.787 80 N CA -0.067 52.964 53.050 -0.033 0.000 0.818 80 N CB 0.079 38.550 38.487 -0.027 0.000 1.316 80 N HN -0.076 nan 8.380 nan 0.000 0.503 81 L N 0.183 121.394 121.223 -0.021 0.000 2.083 81 L HA -0.092 4.247 4.340 -0.000 0.000 0.209 81 L C 2.016 178.924 176.870 0.064 0.000 1.083 81 L CA 1.117 55.985 54.840 0.045 0.000 0.752 81 L CB -0.039 42.066 42.059 0.076 0.000 0.899 81 L HN 0.266 nan 8.230 nan 0.000 0.433 82 K N -0.037 120.349 120.400 -0.023 0.000 2.057 82 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 82 K C 2.162 178.751 176.600 -0.019 0.000 1.049 82 K CA 1.272 57.533 56.287 -0.044 0.000 0.931 82 K CB -0.457 31.907 32.500 -0.226 0.000 0.714 82 K HN 0.378 nan 8.250 nan 0.000 0.440 83 G N 0.086 108.846 108.800 -0.066 0.000 2.421 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 83 G C 1.564 176.361 174.900 -0.172 0.000 1.171 83 G CA 1.437 46.484 45.100 -0.088 0.000 0.775 83 G HN 0.290 nan 8.290 nan 0.000 0.543 84 T N -0.322 114.048 114.554 -0.305 0.000 2.904 84 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 84 T C 1.603 175.968 174.700 -0.557 0.000 1.059 84 T CA 0.601 62.351 62.100 -0.583 0.000 1.137 84 T CB -0.231 68.051 68.868 -0.976 0.000 0.879 84 T HN 0.160 nan 8.240 nan 0.000 0.467 85 F N 0.789 120.652 119.950 -0.145 0.000 2.732 85 F HA 0.509 5.036 4.527 -0.000 0.000 0.303 85 F C 2.014 177.786 175.800 -0.046 0.000 1.110 85 F CA -0.287 57.650 58.000 -0.106 0.000 1.355 85 F CB -0.465 38.453 39.000 -0.136 0.000 1.081 85 F HN 0.152 nan 8.300 nan 0.000 0.565 86 A N -0.159 122.710 122.820 0.080 0.000 1.902 86 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 86 A C 2.331 179.969 177.584 0.090 0.000 1.181 86 A CA 2.412 54.509 52.037 0.099 0.000 0.623 86 A CB -1.098 17.939 19.000 0.061 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.443 87 T N 0.389 114.974 114.554 0.053 0.000 2.708 87 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 87 T C 1.787 176.549 174.700 0.102 0.000 1.037 87 T CA 1.480 63.613 62.100 0.054 0.000 1.146 87 T CB -0.360 68.521 68.868 0.021 0.000 0.865 87 T HN 0.350 nan 8.240 nan 0.000 0.435 88 L N 0.787 122.102 121.223 0.154 0.000 2.201 88 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 88 L C 2.832 179.880 176.870 0.297 0.000 1.105 88 L CA 0.660 55.656 54.840 0.259 0.000 0.775 88 L CB -0.477 41.769 42.059 0.312 0.000 0.913 88 L HN 0.282 nan 8.230 nan 0.000 0.440 89 S N 0.207 116.024 115.700 0.194 0.000 2.343 89 S HA -0.265 4.205 4.470 -0.000 0.000 0.219 89 S C 1.942 176.606 174.600 0.108 0.000 1.033 89 S CA 1.891 60.216 58.200 0.207 0.000 1.014 89 S CB -0.090 63.241 63.200 0.218 0.000 0.915 89 S HN 0.478 nan 8.310 nan 0.000 0.435 90 E N 0.821 121.061 120.200 0.066 0.000 2.085 90 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 90 E C 1.956 178.522 176.600 -0.057 0.000 0.994 90 E CA 1.488 57.885 56.400 -0.006 0.000 0.801 90 E CB -0.756 28.975 29.700 0.051 0.000 0.743 90 E HN 0.484 nan 8.360 nan 0.000 0.453 91 L N 0.008 121.240 121.223 0.015 0.000 1.989 91 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 91 L C 2.100 178.909 176.870 -0.102 0.000 1.071 91 L CA 2.270 57.087 54.840 -0.039 0.000 0.749 91 L CB -0.622 41.432 42.059 -0.007 0.000 0.890 91 L HN 0.262 nan 8.230 nan 0.000 0.431 92 H N -2.182 116.875 119.070 -0.020 0.000 2.457 92 H HA -0.152 4.404 4.556 -0.000 0.000 0.294 92 H C 2.323 177.570 175.328 -0.135 0.000 1.064 92 H CA 1.573 57.650 56.048 0.047 0.000 1.330 92 H CB -0.462 29.528 29.762 0.380 0.000 1.395 92 H HN 0.581 nan 8.280 nan 0.000 0.541 93 C N 0.219 119.269 119.300 -0.418 0.000 2.541 93 C HA -0.109 4.350 4.460 -0.000 0.000 0.282 93 C C 2.598 177.328 174.990 -0.433 0.000 1.263 93 C CA 1.651 60.153 59.018 -0.860 0.000 1.709 93 C CB -0.486 26.408 27.740 -1.409 0.000 2.097 93 C HN 0.658 nan 8.230 nan 0.000 0.480 94 D N -0.547 119.629 120.400 -0.375 0.000 2.183 94 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 94 D C 2.240 178.295 176.300 -0.407 0.000 0.962 94 D CA 1.048 54.885 54.000 -0.273 0.000 0.849 94 D CB 0.038 40.767 40.800 -0.119 0.000 0.978 94 D HN 0.336 nan 8.370 nan 0.000 0.488 95 K N -0.274 119.903 120.400 -0.372 0.000 2.202 95 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 95 K C 1.934 178.250 176.600 -0.474 0.000 1.051 95 K CA 0.428 56.507 56.287 -0.347 0.000 0.977 95 K CB 0.183 32.574 32.500 -0.182 0.000 0.792 95 K HN 0.282 nan 8.250 nan 0.000 0.469 96 L N -0.094 120.868 121.223 -0.434 0.000 2.556 96 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 96 L C -0.259 176.533 176.870 -0.130 0.000 1.089 96 L CA -0.033 54.643 54.840 -0.272 0.000 0.864 96 L CB -0.300 41.604 42.059 -0.259 0.000 1.067 96 L HN 0.270 nan 8.230 nan 0.000 0.477 97 H N -0.555 118.527 119.070 0.020 0.000 2.770 97 H HA -0.107 4.449 4.556 -0.000 0.000 0.309 97 H C -0.297 175.145 175.328 0.190 0.000 1.206 97 H CA 0.193 56.295 56.048 0.090 0.000 1.147 97 H CB -2.110 27.704 29.762 0.087 0.000 1.422 97 H HN 0.053 nan 8.280 nan 0.000 0.420 98 V N 1.565 121.565 119.914 0.143 0.000 2.368 98 V HA 0.035 4.155 4.120 -0.000 0.000 0.266 98 V C 0.999 177.107 176.094 0.023 0.000 1.045 98 V CA -0.611 61.615 62.300 -0.124 0.000 0.899 98 V CB 1.647 33.219 31.823 -0.418 0.000 1.006 98 V HN 0.278 nan 8.190 nan 0.000 0.470 99 D N 7.871 128.306 120.400 0.058 0.000 2.487 99 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 99 D C -1.521 174.529 176.300 -0.417 0.000 1.154 99 D CA -1.525 52.437 54.000 -0.065 0.000 0.876 99 D CB 1.748 42.573 40.800 0.043 0.000 1.161 99 D HN 0.245 nan 8.370 nan 0.000 0.478 100 P HA -0.112 nan 4.420 nan 0.000 0.228 100 P C 0.903 177.938 177.300 -0.442 0.000 1.151 100 P CA 0.632 63.303 63.100 -0.715 0.000 0.770 100 P CB 0.276 31.682 31.700 -0.489 0.000 0.786 101 E N 0.678 120.713 120.200 -0.275 0.000 2.209 101 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 101 E C 1.462 177.961 176.600 -0.169 0.000 0.993 101 E CA 1.552 57.864 56.400 -0.146 0.000 0.819 101 E CB -1.058 28.604 29.700 -0.063 0.000 0.745 101 E HN 0.258 nan 8.360 nan 0.000 0.477 102 N N -0.917 117.610 118.700 -0.287 0.000 2.205 102 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 102 N C 1.150 176.552 175.510 -0.180 0.000 1.015 102 N CA 1.411 54.316 53.050 -0.241 0.000 0.862 102 N CB -0.233 38.075 38.487 -0.298 0.000 0.986 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 0.950 120.851 119.950 -0.081 0.000 2.186 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 103 F C 2.207 177.961 175.800 -0.076 0.000 1.090 103 F CA 0.743 58.683 58.000 -0.100 0.000 1.307 103 F CB -0.558 38.351 39.000 -0.150 0.000 1.019 103 F HN -0.053 nan 8.300 nan 0.000 0.489 104 R N 0.216 120.765 120.500 0.082 0.000 2.066 104 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 104 R C 2.266 178.558 176.300 -0.012 0.000 1.131 104 R CA 1.190 57.309 56.100 0.032 0.000 0.955 104 R CB -0.742 29.559 30.300 0.002 0.000 0.851 104 R HN 0.276 nan 8.270 nan 0.000 0.432 105 L N 0.505 121.678 121.223 -0.083 0.000 2.012 105 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 105 L C 2.441 179.280 176.870 -0.051 0.000 1.073 105 L CA 0.941 55.672 54.840 -0.181 0.000 0.748 105 L CB -0.515 41.324 42.059 -0.367 0.000 0.891 105 L HN 0.205 nan 8.230 nan 0.000 0.431 106 L N 0.271 121.495 121.223 0.002 0.000 2.083 106 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 106 L C 2.353 179.233 176.870 0.018 0.000 1.083 106 L CA 2.064 56.924 54.840 0.034 0.000 0.752 106 L CB -1.037 41.060 42.059 0.063 0.000 0.899 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 G N -0.737 108.081 108.800 0.031 0.000 2.446 107 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.217 107 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.217 107 G C 1.445 176.382 174.900 0.062 0.000 1.168 107 G CA 0.884 46.008 45.100 0.041 0.000 0.771 107 G HN 0.448 nan 8.290 nan 0.000 0.551 108 N N 0.159 118.898 118.700 0.064 0.000 2.188 108 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 108 N C 2.323 177.886 175.510 0.090 0.000 1.018 108 N CA 0.821 53.924 53.050 0.088 0.000 0.858 108 N CB -0.363 38.174 38.487 0.082 0.000 0.989 108 N HN 0.192 nan 8.380 nan 0.000 0.426 109 V N 1.268 121.235 119.914 0.088 0.000 2.343 109 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 109 V C 2.332 178.436 176.094 0.017 0.000 1.051 109 V CA 0.966 63.311 62.300 0.074 0.000 1.036 109 V CB -0.526 31.354 31.823 0.095 0.000 0.654 109 V HN 0.208 nan 8.190 nan 0.000 0.451 110 L N 0.162 121.383 121.223 -0.003 0.000 2.042 110 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 110 L C 2.365 179.214 176.870 -0.035 0.000 1.076 110 L CA 1.911 56.726 54.840 -0.042 0.000 0.749 110 L CB -0.634 41.361 42.059 -0.108 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.050 118.882 119.914 0.029 0.000 2.332 111 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 111 V C 2.655 178.690 176.094 -0.099 0.000 1.055 111 V CA 1.954 64.280 62.300 0.044 0.000 1.038 111 V CB -0.905 31.051 31.823 0.220 0.000 0.651 111 V HN 0.663 nan 8.190 nan 0.000 0.450 112 C N -0.811 118.475 119.300 -0.025 0.000 2.429 112 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 112 C C 2.752 177.696 174.990 -0.076 0.000 1.262 112 C CA 0.807 59.802 59.018 -0.039 0.000 1.733 112 C CB -0.865 26.869 27.740 -0.008 0.000 2.010 112 C HN 0.444 nan 8.230 nan 0.000 0.483 113 V N 1.003 120.874 119.914 -0.071 0.000 2.343 113 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 113 V C 2.334 178.362 176.094 -0.110 0.000 1.051 113 V CA 1.882 64.152 62.300 -0.049 0.000 1.036 113 V CB -0.590 31.199 31.823 -0.056 0.000 0.654 113 V HN 0.556 nan 8.190 nan 0.000 0.451 114 L N -0.025 121.048 121.223 -0.250 0.000 2.046 114 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 114 L C 2.730 179.298 176.870 -0.504 0.000 1.077 114 L CA 1.565 56.197 54.840 -0.348 0.000 0.747 114 L CB -0.829 40.876 42.059 -0.591 0.000 0.896 114 L HN 0.355 nan 8.230 nan 0.000 0.432 115 A N -0.659 121.692 122.820 -0.782 0.000 1.902 115 A HA -0.294 4.025 4.320 -0.000 0.000 0.217 115 A C 2.173 179.749 177.584 -0.014 0.000 1.181 115 A CA 1.919 53.748 52.037 -0.347 0.000 0.623 115 A CB -0.801 18.154 19.000 -0.076 0.000 0.818 115 A HN 0.478 nan 8.150 nan 0.000 0.443 116 H N -0.953 118.041 119.070 -0.126 0.000 2.353 116 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 116 H C 1.940 177.215 175.328 -0.087 0.000 1.090 116 H CA 2.260 58.261 56.048 -0.077 0.000 1.327 116 H CB -0.488 29.229 29.762 -0.074 0.000 1.383 116 H HN 0.740 nan 8.280 nan 0.000 0.508 117 H N -1.106 117.805 119.070 -0.264 0.000 2.333 117 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 117 H C 1.510 176.585 175.328 -0.422 0.000 1.075 117 H CA 1.928 57.698 56.048 -0.464 0.000 1.348 117 H CB -0.453 28.942 29.762 -0.611 0.000 1.393 117 H HN 0.296 nan 8.280 nan 0.000 0.509 118 F N 0.196 120.013 119.950 -0.222 0.000 2.664 118 F HA 0.204 4.731 4.527 -0.000 0.000 0.296 118 F C 2.099 177.850 175.800 -0.083 0.000 1.125 118 F CA 0.786 58.681 58.000 -0.175 0.000 1.444 118 F CB -0.231 38.786 39.000 0.028 0.000 1.114 118 F HN 0.519 nan 8.300 nan 0.000 0.576 119 G N 0.812 109.675 108.800 0.105 0.000 2.583 119 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.292 119 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.292 119 G C 1.190 176.187 174.900 0.162 0.000 1.203 119 G CA 0.724 45.883 45.100 0.098 0.000 0.987 119 G HN 0.246 nan 8.290 nan 0.000 0.554 120 K N 0.699 121.164 120.400 0.109 0.000 2.211 120 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 120 K C 2.397 179.063 176.600 0.110 0.000 1.047 120 K CA 1.702 58.048 56.287 0.098 0.000 0.935 120 K CB -0.131 32.405 32.500 0.059 0.000 0.728 120 K HN 0.570 nan 8.250 nan 0.000 0.452 121 E N -0.299 119.984 120.200 0.138 0.000 2.265 121 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 121 E C -0.212 176.464 176.600 0.126 0.000 0.996 121 E CA 0.348 56.820 56.400 0.120 0.000 0.832 121 E CB 0.069 29.863 29.700 0.158 0.000 0.756 121 E HN 0.161 nan 8.360 nan 0.000 0.491 122 F N 2.791 122.764 119.950 0.038 0.000 2.626 122 F HA 0.097 4.623 4.527 -0.000 0.000 0.353 122 F C 0.162 175.977 175.800 0.025 0.000 1.230 122 F CA -0.293 57.712 58.000 0.009 0.000 1.298 122 F CB -0.449 38.595 39.000 0.073 0.000 1.670 122 F HN -0.171 nan 8.300 nan 0.000 0.633 123 T N 1.808 116.278 114.554 -0.140 0.000 2.813 123 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 123 T C -1.547 173.028 174.700 -0.208 0.000 1.036 123 T CA -1.391 60.641 62.100 -0.113 0.000 1.044 123 T CB 0.993 69.816 68.868 -0.075 0.000 0.993 123 T HN 0.170 nan 8.240 nan 0.000 0.535 124 P HA -0.039 nan 4.420 nan 0.000 0.215 124 P C -1.458 175.768 177.300 -0.123 0.000 1.157 124 P CA 1.345 64.383 63.100 -0.103 0.000 0.874 124 P CB -1.238 30.437 31.700 -0.042 0.000 0.790 125 P HA -0.095 nan 4.420 nan 0.000 0.217 125 P C 1.651 178.884 177.300 -0.112 0.000 1.150 125 P CA 0.992 64.040 63.100 -0.086 0.000 0.832 125 P CB -0.429 31.235 31.700 -0.061 0.000 0.787 126 V N -0.071 119.734 119.914 -0.182 0.000 2.358 126 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 126 V C 2.729 178.653 176.094 -0.284 0.000 1.047 126 V CA 1.832 64.019 62.300 -0.188 0.000 1.035 126 V CB -1.203 30.466 31.823 -0.256 0.000 0.658 126 V HN 0.179 nan 8.190 nan 0.000 0.452 127 Q N 0.057 119.468 119.800 -0.649 0.000 2.077 127 Q HA -0.268 4.071 4.340 -0.000 0.000 0.206 127 Q C 2.234 178.206 176.000 -0.047 0.000 0.989 127 Q CA 2.335 57.840 55.803 -0.497 0.000 0.853 127 Q CB -0.291 28.223 28.738 -0.373 0.000 0.907 127 Q HN 0.630 nan 8.270 nan 0.000 0.418 128 A N 0.586 123.371 122.820 -0.059 0.000 1.933 128 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 128 A C 2.266 179.860 177.584 0.017 0.000 1.175 128 A CA 1.642 53.678 52.037 -0.002 0.000 0.628 128 A CB -0.894 18.092 19.000 -0.024 0.000 0.814 128 A HN 0.576 nan 8.150 nan 0.000 0.444 129 A N -1.477 121.347 122.820 0.006 0.000 1.902 129 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 129 A C 2.089 179.655 177.584 -0.030 0.000 1.181 129 A CA 1.557 53.579 52.037 -0.025 0.000 0.623 129 A CB -0.814 18.160 19.000 -0.044 0.000 0.818 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.247 120.581 120.300 0.057 0.000 2.293 130 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 130 Y C 2.844 178.834 175.900 0.150 0.000 1.137 130 Y CA 1.656 59.851 58.100 0.160 0.000 1.202 130 Y CB -0.003 38.642 38.460 0.308 0.000 0.990 130 Y HN 0.333 nan 8.280 nan 0.000 0.537 131 Q N 0.521 120.458 119.800 0.230 0.000 2.084 131 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 131 Q C 2.001 178.057 176.000 0.093 0.000 0.978 131 Q CA 1.373 57.270 55.803 0.157 0.000 0.844 131 Q CB -0.300 28.508 28.738 0.117 0.000 0.898 131 Q HN 0.524 nan 8.270 nan 0.000 0.426 132 K N 0.119 120.547 120.400 0.047 0.000 2.057 132 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 132 K C 2.251 178.849 176.600 -0.003 0.000 1.049 132 K CA 1.223 57.516 56.287 0.010 0.000 0.931 132 K CB -0.124 32.364 32.500 -0.019 0.000 0.714 132 K HN 0.011 nan 8.250 nan 0.000 0.440 133 V N 1.618 121.515 119.914 -0.027 0.000 2.261 133 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 133 V C 2.484 178.613 176.094 0.058 0.000 1.047 133 V CA 1.985 64.252 62.300 -0.055 0.000 1.015 133 V CB -0.608 31.111 31.823 -0.174 0.000 0.642 133 V HN 0.241 nan 8.190 nan 0.000 0.446 134 V N -0.629 119.391 119.914 0.177 0.000 2.427 134 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 134 V C 2.480 178.635 176.094 0.102 0.000 1.051 134 V CA 1.835 64.266 62.300 0.218 0.000 1.048 134 V CB -1.365 30.591 31.823 0.221 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 A N 1.518 124.382 122.820 0.072 0.000 1.883 135 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 135 A C 2.429 180.018 177.584 0.008 0.000 1.186 135 A CA 2.203 54.264 52.037 0.039 0.000 0.624 135 A CB -1.599 17.423 19.000 0.036 0.000 0.822 135 A HN 0.726 nan 8.150 nan 0.000 0.444 136 G N -0.754 108.042 108.800 -0.007 0.000 2.418 136 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 136 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 136 G C 1.508 176.366 174.900 -0.070 0.000 1.158 136 G CA 1.238 46.318 45.100 -0.033 0.000 0.771 136 G HN 0.325 nan 8.290 nan 0.000 0.545 137 V N 1.491 121.345 119.914 -0.099 0.000 2.358 137 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 137 V C 3.322 179.219 176.094 -0.327 0.000 1.047 137 V CA 1.956 64.096 62.300 -0.267 0.000 1.035 137 V CB -0.803 30.871 31.823 -0.247 0.000 0.658 137 V HN 0.468 nan 8.190 nan 0.000 0.452 138 A N -0.095 122.636 122.820 -0.148 0.000 1.902 138 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 138 A C 2.158 179.707 177.584 -0.059 0.000 1.181 138 A CA 2.081 54.069 52.037 -0.082 0.000 0.623 138 A CB -0.748 18.285 19.000 0.055 0.000 0.818 138 A HN 0.600 nan 8.150 nan 0.000 0.443 139 N N -0.044 118.633 118.700 -0.038 0.000 2.166 139 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 139 N C 1.983 177.496 175.510 0.005 0.000 1.019 139 N CA 1.262 54.312 53.050 -0.000 0.000 0.856 139 N CB -0.189 38.298 38.487 -0.000 0.000 0.993 139 N HN 0.464 nan 8.380 nan 0.000 0.426 140 A N 1.277 124.061 122.820 -0.059 0.000 1.898 140 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 140 A C 2.258 179.837 177.584 -0.009 0.000 1.181 140 A CA 0.838 52.867 52.037 -0.013 0.000 0.620 140 A CB -0.613 18.410 19.000 0.038 0.000 0.819 140 A HN 0.214 nan 8.150 nan 0.000 0.442 141 L N -0.977 120.096 121.223 -0.249 0.000 2.201 141 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 141 L C 2.805 179.695 176.870 0.033 0.000 1.105 141 L CA 0.804 55.427 54.840 -0.361 0.000 0.775 141 L CB -0.270 41.036 42.059 -1.255 0.000 0.913 141 L HN 0.435 nan 8.230 nan 0.000 0.440 142 A N -1.782 121.088 122.820 0.084 0.000 2.123 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 142 A C 2.148 179.883 177.584 0.251 0.000 1.152 142 A CA 0.484 52.572 52.037 0.085 0.000 0.728 142 A CB -0.699 18.296 19.000 -0.008 0.000 0.814 142 A HN 0.436 nan 8.150 nan 0.000 0.464 143 H N 0.131 119.291 119.070 0.150 0.000 2.423 143 H HA -0.014 4.542 4.556 -0.000 0.000 0.297 143 H C 0.609 176.050 175.328 0.189 0.000 1.075 143 H CA 1.285 57.414 56.048 0.135 0.000 1.342 143 H CB 0.265 30.078 29.762 0.086 0.000 1.395 143 H HN 0.179 nan 8.280 nan 0.000 0.530 144 K N 0.677 121.204 120.400 0.213 0.000 2.437 144 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 144 K C -0.462 176.277 176.600 0.232 0.000 1.024 144 K CA -0.227 56.146 56.287 0.143 0.000 1.148 144 K CB -0.480 32.112 32.500 0.152 0.000 0.860 144 K HN 0.212 nan 8.250 nan 0.000 0.515 145 Y N 1.793 122.140 120.300 0.078 0.000 2.480 145 Y HA -0.006 4.544 4.550 -0.000 0.000 0.338 145 Y C 1.166 177.112 175.900 0.076 0.000 1.220 145 Y CA 0.306 58.425 58.100 0.032 0.000 1.430 145 Y CB 0.368 38.846 38.460 0.030 0.000 1.311 145 Y HN 0.316 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.128 119.070 0.097 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496