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 1j7w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 H N 2.039 121.085 119.070 -0.040 0.000 2.623 2 H HA 0.677 1.611 4.556 -6.036 0.000 0.299 2 H C -1.547 173.754 175.328 -0.044 0.000 1.052 2 H CA -0.099 55.926 56.048 -0.038 0.000 1.231 2 H CB 0.711 30.455 29.762 -0.030 0.000 1.389 2 H HN 0.200 nan 8.280 nan 0.000 0.469 3 L N 3.737 124.579 121.223 -0.635 0.000 2.341 3 L HA 0.282 1.000 4.340 -6.036 0.000 0.267 3 L C 0.966 177.491 176.870 -0.575 0.000 1.009 3 L CA -1.041 53.517 54.840 -0.470 0.000 0.819 3 L CB 2.198 44.097 42.059 -0.267 0.000 1.323 3 L HN 0.590 nan 8.230 nan 0.000 0.425 4 T N -2.105 112.260 114.554 -0.315 0.000 2.788 4 T HA 0.237 0.965 4.350 -6.036 0.000 0.287 4 T C -1.992 172.619 174.700 -0.149 0.000 1.007 4 T CA -1.372 60.614 62.100 -0.191 0.000 1.005 4 T CB 1.151 69.968 68.868 -0.085 0.000 1.012 4 T HN 0.329 nan 8.240 nan 0.000 0.530 5 P HA -0.041 nan 4.420 nan 0.000 0.216 5 P C 1.351 178.609 177.300 -0.070 0.000 1.153 5 P CA 0.973 64.029 63.100 -0.073 0.000 0.848 5 P CB 0.026 31.700 31.700 -0.043 0.000 0.787 6 E N 0.007 120.171 120.200 -0.061 0.000 2.058 6 E HA -0.197 0.531 4.350 -6.036 0.000 0.194 6 E C 1.940 178.498 176.600 -0.072 0.000 0.997 6 E CA 1.375 57.742 56.400 -0.054 0.000 0.801 6 E CB -0.922 28.752 29.700 -0.043 0.000 0.746 6 E HN 0.427 nan 8.360 nan 0.000 0.450 7 E N 0.302 120.446 120.200 -0.093 0.000 2.051 7 E HA -0.199 0.530 4.350 -6.036 0.000 0.192 7 E C 2.038 178.552 176.600 -0.143 0.000 0.991 7 E CA 1.209 57.538 56.400 -0.119 0.000 0.799 7 E CB -0.080 29.540 29.700 -0.133 0.000 0.748 7 E HN 0.018 nan 8.360 nan 0.000 0.449 8 K N 0.717 121.032 120.400 -0.141 0.000 2.026 8 K HA -0.111 0.587 4.320 -6.036 0.000 0.208 8 K C 2.249 178.787 176.600 -0.104 0.000 1.048 8 K CA 1.540 57.742 56.287 -0.140 0.000 0.929 8 K CB -0.059 32.365 32.500 -0.126 0.000 0.713 8 K HN -0.085 nan 8.250 nan 0.000 0.439 9 S N 0.204 115.858 115.700 -0.076 0.000 2.359 9 S HA -0.171 0.678 4.470 -6.036 0.000 0.224 9 S C 2.021 176.602 174.600 -0.031 0.000 1.035 9 S CA 1.225 59.398 58.200 -0.045 0.000 1.018 9 S CB -0.470 62.710 63.200 -0.034 0.000 0.876 9 S HN 0.523 nan 8.310 nan 0.000 0.448 10 A N 1.081 123.875 122.820 -0.044 0.000 1.902 10 A HA -0.059 0.639 4.320 -6.036 0.000 0.217 10 A C 2.350 179.946 177.584 0.021 0.000 1.181 10 A CA 1.548 53.577 52.037 -0.013 0.000 0.623 10 A CB -0.914 18.067 19.000 -0.032 0.000 0.818 10 A HN 0.340 nan 8.150 nan 0.000 0.443 11 V N -0.683 119.168 119.914 -0.105 0.000 2.261 11 V HA -0.228 0.271 4.120 -6.036 0.000 0.246 11 V C 2.757 178.886 176.094 0.058 0.000 1.047 11 V CA 2.543 64.716 62.300 -0.213 0.000 1.015 11 V CB -1.190 30.369 31.823 -0.440 0.000 0.642 11 V HN 0.584 nan 8.190 nan 0.000 0.446 12 T N 0.043 114.608 114.554 0.018 0.000 2.788 12 T HA -0.127 0.602 4.350 -6.036 0.000 0.268 12 T C 1.954 176.737 174.700 0.138 0.000 1.044 12 T CA 1.568 63.716 62.100 0.081 0.000 1.139 12 T CB -0.333 68.540 68.868 0.007 0.000 0.867 12 T HN 0.558 nan 8.240 nan 0.000 0.454 13 A N 1.174 124.051 122.820 0.095 0.000 1.929 13 A HA 0.101 0.800 4.320 -6.036 0.000 0.216 13 A C 2.233 179.867 177.584 0.083 0.000 1.176 13 A CA 0.770 52.852 52.037 0.076 0.000 0.628 13 A CB -0.578 18.445 19.000 0.038 0.000 0.816 13 A HN 0.406 nan 8.150 nan 0.000 0.444 14 L N -1.240 120.058 121.223 0.124 0.000 2.044 14 L HA -0.089 0.629 4.340 -6.036 0.000 0.205 14 L C 2.211 179.159 176.870 0.129 0.000 1.075 14 L CA 1.695 56.547 54.840 0.019 0.000 0.747 14 L CB -0.990 41.110 42.059 0.067 0.000 0.903 14 L HN 0.759 nan 8.230 nan 0.000 0.435 15 W N 1.056 122.437 121.300 0.134 0.000 2.392 15 W HA -0.161 0.866 4.660 -6.054 0.000 0.279 15 W C 1.911 178.493 176.519 0.104 0.000 1.225 15 W CA 1.170 58.613 57.345 0.163 0.000 1.233 15 W CB -0.198 29.384 29.460 0.204 0.000 1.122 15 W HN 0.338 nan 8.180 nan 0.000 0.561 16 G N 0.807 109.716 108.800 0.183 0.000 2.450 16 G HA2 -0.306 0.032 3.960 -6.036 0.000 0.220 16 G HA3 -0.306 0.032 3.960 -6.036 0.000 0.220 16 G C 1.413 176.322 174.900 0.014 0.000 1.130 16 G CA 0.937 46.089 45.100 0.086 0.000 0.760 16 G HN 0.256 nan 8.290 nan 0.000 0.557 17 K N -0.514 119.892 120.400 0.010 0.000 2.393 17 K HA 0.265 0.963 4.320 -6.036 0.000 0.193 17 K C 0.167 176.801 176.600 0.056 0.000 1.026 17 K CA -0.303 56.024 56.287 0.066 0.000 1.064 17 K CB 1.032 33.623 32.500 0.153 0.000 0.833 17 K HN 0.122 nan 8.250 nan 0.000 0.521 18 V N 3.000 122.833 119.914 -0.134 0.000 2.488 18 V HA 0.025 0.523 4.120 -6.036 0.000 0.277 18 V C -0.013 175.881 176.094 -0.333 0.000 1.046 18 V CA -0.873 61.239 62.300 -0.312 0.000 0.986 18 V CB 0.838 32.187 31.823 -0.790 0.000 0.989 18 V HN 0.265 nan 8.190 nan 0.000 0.475 19 N N 5.068 123.604 118.700 -0.275 0.000 2.415 19 N HA 0.110 1.228 4.740 -6.036 0.000 0.246 19 N C 0.755 176.131 175.510 -0.223 0.000 1.078 19 N CA 0.012 52.943 53.050 -0.197 0.000 0.942 19 N CB 1.568 39.975 38.487 -0.134 0.000 1.140 19 N HN 0.334 nan 8.380 nan 0.000 0.501 20 V N 3.276 123.080 119.914 -0.184 0.000 2.282 20 V HA -0.261 0.237 4.120 -6.036 0.000 0.249 20 V C 1.403 177.463 176.094 -0.057 0.000 1.057 20 V CA 1.942 64.177 62.300 -0.110 0.000 1.032 20 V CB -0.416 31.419 31.823 0.019 0.000 0.645 20 V HN 0.617 nan 8.190 nan 0.000 0.447 21 D N -0.587 119.785 120.400 -0.046 0.000 2.117 21 D HA -0.171 0.847 4.640 -6.036 0.000 0.197 21 D C 2.174 178.445 176.300 -0.049 0.000 0.987 21 D CA 1.496 55.477 54.000 -0.033 0.000 0.829 21 D CB -0.191 40.592 40.800 -0.028 0.000 0.961 21 D HN 0.593 nan 8.370 nan 0.000 0.460 22 E N 0.284 120.440 120.200 -0.073 0.000 2.031 22 E HA -0.136 0.592 4.350 -6.036 0.000 0.193 22 E C 2.077 178.620 176.600 -0.095 0.000 0.994 22 E CA 0.809 57.162 56.400 -0.078 0.000 0.800 22 E CB 0.119 29.765 29.700 -0.090 0.000 0.752 22 E HN -0.018 nan 8.360 nan 0.000 0.447 23 V N 0.549 120.368 119.914 -0.158 0.000 2.407 23 V HA -0.191 0.308 4.120 -6.036 0.000 0.248 23 V C 2.323 178.376 176.094 -0.067 0.000 1.055 23 V CA 1.869 64.070 62.300 -0.165 0.000 1.049 23 V CB -0.825 30.837 31.823 -0.268 0.000 0.662 23 V HN 0.520 nan 8.190 nan 0.000 0.455 24 G N 0.068 108.847 108.800 -0.034 0.000 2.446 24 G HA2 -0.178 0.160 3.960 -6.036 0.000 0.217 24 G HA3 -0.178 0.160 3.960 -6.036 0.000 0.217 24 G C 1.641 176.564 174.900 0.037 0.000 1.168 24 G CA 0.952 46.066 45.100 0.023 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.551 25 G N 0.013 108.815 108.800 0.003 0.000 2.418 25 G HA2 -0.135 0.203 3.960 -6.036 0.000 0.217 25 G HA3 -0.135 0.203 3.960 -6.036 0.000 0.217 25 G C 1.640 176.559 174.900 0.033 0.000 1.158 25 G CA 1.069 46.176 45.100 0.012 0.000 0.771 25 G HN 0.424 nan 8.290 nan 0.000 0.545 26 E N 0.430 120.636 120.200 0.010 0.000 2.046 26 E HA -0.002 0.726 4.350 -6.036 0.000 0.190 26 E C 2.990 179.596 176.600 0.010 0.000 0.982 26 E CA 0.787 57.190 56.400 0.006 0.000 0.800 26 E CB -0.151 29.548 29.700 -0.003 0.000 0.756 26 E HN 0.311 nan 8.360 nan 0.000 0.449 27 A N 0.351 123.181 122.820 0.017 0.000 1.908 27 A HA -0.215 0.483 4.320 -6.036 0.000 0.218 27 A C 2.042 179.643 177.584 0.029 0.000 1.181 27 A CA 1.377 53.421 52.037 0.012 0.000 0.627 27 A CB -0.874 18.134 19.000 0.014 0.000 0.818 27 A HN 0.346 nan 8.150 nan 0.000 0.445 28 Y N 0.370 120.647 120.300 -0.038 0.000 2.314 28 Y HA 0.018 4.574 4.550 0.011 0.000 0.293 28 Y C 2.574 178.438 175.900 -0.060 0.000 1.129 28 Y CA 1.055 59.129 58.100 -0.042 0.000 1.201 28 Y CB -0.455 37.979 38.460 -0.044 0.000 0.999 28 Y HN 0.303 nan 8.280 nan 0.000 0.541 29 G N -0.434 108.419 108.800 0.087 0.000 2.402 29 G HA2 -0.211 0.128 3.960 -6.036 0.000 0.216 29 G HA3 -0.211 0.128 3.960 -6.036 0.000 0.216 29 G C 1.752 176.622 174.900 -0.049 0.000 1.162 29 G CA 0.530 45.642 45.100 0.021 0.000 0.777 29 G HN 0.274 nan 8.290 nan 0.000 0.539 30 R N -0.575 119.886 120.500 -0.064 0.000 2.148 30 R HA 0.053 0.772 4.340 -6.036 0.000 0.227 30 R C 2.437 178.651 176.300 -0.143 0.000 1.103 30 R CA 0.721 56.757 56.100 -0.107 0.000 0.983 30 R CB -0.404 29.837 30.300 -0.099 0.000 0.874 30 R HN 0.378 nan 8.270 nan 0.000 0.451 31 L N 0.905 122.043 121.223 -0.140 0.000 2.012 31 L HA -0.197 0.521 4.340 -6.036 0.000 0.210 31 L C 1.812 178.581 176.870 -0.167 0.000 1.073 31 L CA 1.773 56.523 54.840 -0.150 0.000 0.748 31 L CB -0.408 41.456 42.059 -0.326 0.000 0.891 31 L HN 0.059 nan 8.230 nan 0.000 0.431 32 L N -1.269 119.853 121.223 -0.169 0.000 2.141 32 L HA -0.107 0.612 4.340 -6.036 0.000 0.209 32 L C 2.417 179.212 176.870 -0.126 0.000 1.094 32 L CA 1.190 55.958 54.840 -0.119 0.000 0.763 32 L CB -0.976 41.044 42.059 -0.064 0.000 0.908 32 L HN 0.136 nan 8.230 nan 0.000 0.437 33 V N -1.851 117.979 119.914 -0.141 0.000 2.346 33 V HA -0.144 0.354 4.120 -6.036 0.000 0.244 33 V C 2.289 178.246 176.094 -0.228 0.000 1.037 33 V CA 1.068 63.281 62.300 -0.144 0.000 1.029 33 V CB -0.036 31.712 31.823 -0.125 0.000 0.663 33 V HN 0.182 nan 8.190 nan 0.000 0.454 34 V N -1.513 118.186 119.914 -0.359 0.000 2.649 34 V HA -0.034 0.464 4.120 -6.036 0.000 0.248 34 V C 0.577 176.135 176.094 -0.892 0.000 1.054 34 V CA 1.065 63.000 62.300 -0.609 0.000 1.073 34 V CB -0.401 30.961 31.823 -0.767 0.000 0.699 34 V HN 0.612 nan 8.190 nan 0.000 0.463 35 Y N 0.053 120.081 120.300 -0.453 0.000 2.748 35 Y HA 0.402 1.313 4.550 -6.065 0.000 0.359 35 Y C -1.827 173.520 175.900 -0.921 0.000 1.030 35 Y CA -2.971 54.519 58.100 -1.017 0.000 1.169 35 Y CB 0.400 38.135 38.460 -1.207 0.000 1.127 35 Y HN 0.151 nan 8.280 nan 0.000 0.644 36 P HA -0.169 nan 4.420 nan 0.000 0.226 36 P C 0.967 178.277 177.300 0.017 0.000 1.146 36 P CA 1.330 64.374 63.100 -0.093 0.000 0.773 36 P CB -0.137 31.582 31.700 0.032 0.000 0.772 37 W N 0.252 121.595 121.300 0.072 0.000 2.800 37 W HA 0.038 1.103 4.660 -5.992 0.000 0.249 37 W C 1.480 178.010 176.519 0.018 0.000 1.294 37 W CA 1.125 58.484 57.345 0.023 0.000 1.402 37 W CB -2.189 27.277 29.460 0.009 0.000 1.126 37 W HN -0.085 nan 8.180 nan 0.000 0.652 38 T N -1.734 112.734 114.554 -0.143 0.000 3.072 38 T HA -0.142 0.586 4.350 -6.036 0.000 0.266 38 T C 1.475 176.306 174.700 0.219 0.000 1.127 38 T CA 1.241 63.377 62.100 0.060 0.000 1.107 38 T CB -0.486 68.366 68.868 -0.027 0.000 0.910 38 T HN 0.447 nan 8.240 nan 0.000 0.513 39 Q N 0.972 120.850 119.800 0.130 0.000 2.500 39 Q HA -0.034 0.685 4.340 -6.036 0.000 0.213 39 Q C 2.470 178.508 176.000 0.064 0.000 0.974 39 Q CA 0.688 56.605 55.803 0.191 0.000 0.918 39 Q CB -0.245 28.557 28.738 0.106 0.000 0.980 39 Q HN 0.759 nan 8.270 nan 0.000 0.505 40 R N -0.333 120.091 120.500 -0.127 0.000 2.193 40 R HA -0.110 0.608 4.340 -6.036 0.000 0.229 40 R C 0.959 176.932 176.300 -0.546 0.000 1.110 40 R CA 1.215 57.113 56.100 -0.338 0.000 0.988 40 R CB -0.295 29.715 30.300 -0.484 0.000 0.871 40 R HN 0.158 nan 8.270 nan 0.000 0.458 41 F N 0.036 119.778 119.950 -0.347 0.000 2.710 41 F HA 0.189 1.088 4.527 -6.047 0.000 0.298 41 F C 0.569 175.841 175.800 -0.879 0.000 1.137 41 F CA 0.248 57.827 58.000 -0.702 0.000 1.444 41 F CB 0.203 38.550 39.000 -1.088 0.000 1.111 41 F HN -0.103 nan 8.300 nan 0.000 0.580 42 F N -0.705 119.198 119.950 -0.080 0.000 2.855 42 F HA 0.281 1.222 4.527 -5.976 0.000 0.317 42 F C 1.457 177.165 175.800 -0.154 0.000 1.169 42 F CA -0.635 57.156 58.000 -0.349 0.000 1.299 42 F CB -0.384 38.241 39.000 -0.624 0.000 0.962 42 F HN -0.211 nan 8.300 nan 0.000 0.506 43 E N 0.416 120.634 120.200 0.030 0.000 2.219 43 E HA -0.183 0.546 4.350 -6.036 0.000 0.198 43 E C 2.154 178.837 176.600 0.138 0.000 0.998 43 E CA 1.558 58.002 56.400 0.073 0.000 0.818 43 E CB -0.230 29.489 29.700 0.032 0.000 0.741 43 E HN 0.417 nan 8.360 nan 0.000 0.477 44 S N -0.501 115.309 115.700 0.182 0.000 2.607 44 S HA 0.009 0.857 4.470 -6.036 0.000 0.224 44 S C 1.369 176.241 174.600 0.453 0.000 0.969 44 S CA -0.087 58.271 58.200 0.264 0.000 0.927 44 S CB -0.252 63.103 63.200 0.258 0.000 0.772 44 S HN 0.006 nan 8.310 nan 0.000 0.533 45 F N 2.571 122.613 119.950 0.152 0.000 2.780 45 F HA 0.400 1.292 4.527 -6.057 0.000 0.299 45 F C 1.947 177.794 175.800 0.079 0.000 1.146 45 F CA -0.420 57.654 58.000 0.123 0.000 1.428 45 F CB -0.569 38.517 39.000 0.144 0.000 1.115 45 F HN 0.486 nan 8.300 nan 0.000 0.583 46 G N 0.035 108.985 108.800 0.250 0.000 2.503 46 G HA2 -0.258 0.081 3.960 -6.036 0.000 0.235 46 G HA3 -0.258 0.081 3.960 -6.036 0.000 0.235 46 G C -0.694 174.281 174.900 0.126 0.000 1.179 46 G CA -0.280 44.907 45.100 0.144 0.000 0.944 46 G HN 0.127 nan 8.290 nan 0.000 0.580 47 D N 1.536 121.990 120.400 0.090 0.000 2.338 47 D HA 0.494 1.513 4.640 -6.036 0.000 0.255 47 D C 1.204 177.550 176.300 0.076 0.000 1.237 47 D CA 0.167 54.208 54.000 0.069 0.000 0.883 47 D CB 0.114 40.941 40.800 0.045 0.000 1.087 47 D HN 0.439 nan 8.370 nan 0.000 0.485 48 L N 2.737 124.005 121.223 0.075 0.000 3.229 48 L HA 0.063 0.781 4.340 -6.036 0.000 0.286 48 L C 1.950 178.846 176.870 0.044 0.000 1.239 48 L CA -0.146 54.734 54.840 0.068 0.000 1.035 48 L CB 0.225 42.340 42.059 0.093 0.000 1.408 48 L HN 0.306 nan 8.230 nan 0.000 0.593 49 S N -0.672 115.050 115.700 0.036 0.000 2.368 49 S HA -0.075 0.773 4.470 -6.036 0.000 0.225 49 S C 1.132 175.741 174.600 0.014 0.000 1.030 49 S CA 1.183 59.398 58.200 0.025 0.000 0.999 49 S CB -0.503 62.711 63.200 0.023 0.000 0.844 49 S HN 0.488 nan 8.310 nan 0.000 0.459 50 T N -2.494 112.066 114.554 0.010 0.000 2.930 50 T HA 0.611 1.339 4.350 -6.036 0.000 0.290 50 T C -2.559 172.138 174.700 -0.006 0.000 1.052 50 T CA -1.992 60.108 62.100 -0.000 0.000 1.017 50 T CB 1.455 70.323 68.868 -0.001 0.000 1.137 50 T HN -0.166 nan 8.240 nan 0.000 0.511 51 P HA -0.069 nan 4.420 nan 0.000 0.215 51 P C 1.133 178.422 177.300 -0.018 0.000 1.157 51 P CA 0.991 64.075 63.100 -0.027 0.000 0.868 51 P CB 0.033 31.710 31.700 -0.037 0.000 0.788 52 D N -0.726 119.665 120.400 -0.014 0.000 2.104 52 D HA -0.150 0.868 4.640 -6.036 0.000 0.194 52 D C 1.977 178.275 176.300 -0.003 0.000 0.994 52 D CA 1.691 55.685 54.000 -0.010 0.000 0.830 52 D CB -0.596 40.199 40.800 -0.009 0.000 0.959 52 D HN 0.052 nan 8.370 nan 0.000 0.452 53 A N 0.758 123.580 122.820 0.003 0.000 1.902 53 A HA -0.137 0.561 4.320 -6.036 0.000 0.217 53 A C 2.593 180.188 177.584 0.018 0.000 1.181 53 A CA 1.253 53.297 52.037 0.012 0.000 0.623 53 A CB -0.725 18.286 19.000 0.018 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N 0.080 120.003 119.914 0.016 0.000 2.261 54 V HA -0.281 0.218 4.120 -6.036 0.000 0.246 54 V C 2.632 178.735 176.094 0.015 0.000 1.047 54 V CA 2.020 64.334 62.300 0.023 0.000 1.015 54 V CB -0.693 31.136 31.823 0.010 0.000 0.642 54 V HN 0.515 nan 8.190 nan 0.000 0.446 55 M N 0.459 120.059 119.600 -0.000 0.000 2.279 55 M HA -0.007 0.851 4.480 -6.036 0.000 0.264 55 M C 1.881 178.178 176.300 -0.005 0.000 1.062 55 M CA 1.739 57.036 55.300 -0.004 0.000 1.099 55 M CB -1.369 31.223 32.600 -0.014 0.000 1.394 55 M HN 0.454 nan 8.290 nan 0.000 0.426 56 G N -0.023 108.775 108.800 -0.004 0.000 3.393 56 G HA2 -0.012 0.326 3.960 -6.036 0.000 0.255 56 G HA3 -0.012 0.326 3.960 -6.036 0.000 0.255 56 G C 0.319 175.211 174.900 -0.013 0.000 1.097 56 G CA -0.338 44.756 45.100 -0.010 0.000 0.780 56 G HN 0.340 nan 8.290 nan 0.000 0.540 57 N N 1.322 120.020 118.700 -0.005 0.000 2.475 57 N HA 0.139 1.258 4.740 -6.036 0.000 0.267 57 N C -1.577 173.902 175.510 -0.052 0.000 1.169 57 N CA -1.390 51.653 53.050 -0.013 0.000 0.947 57 N CB 2.303 40.805 38.487 0.025 0.000 1.061 57 N HN -0.113 nan 8.380 nan 0.000 0.466 58 P HA 0.003 nan 4.420 nan 0.000 0.217 58 P C 0.750 177.937 177.300 -0.188 0.000 1.151 58 P CA 1.250 64.286 63.100 -0.106 0.000 0.828 58 P CB 0.437 32.083 31.700 -0.090 0.000 0.788 59 K N -0.668 119.548 120.400 -0.306 0.000 2.148 59 K HA -0.040 0.659 4.320 -6.036 0.000 0.204 59 K C 1.884 178.136 176.600 -0.580 0.000 1.050 59 K CA 0.762 56.660 56.287 -0.649 0.000 0.942 59 K CB -0.886 30.888 32.500 -1.210 0.000 0.724 59 K HN -0.068 nan 8.250 nan 0.000 0.446 60 V N 1.403 121.193 119.914 -0.206 0.000 2.358 60 V HA -0.247 0.251 4.120 -6.036 0.000 0.246 60 V C 1.878 177.946 176.094 -0.043 0.000 1.047 60 V CA 1.655 63.972 62.300 0.028 0.000 1.035 60 V CB -0.281 31.605 31.823 0.106 0.000 0.658 60 V HN 0.283 nan 8.190 nan 0.000 0.452 61 K N 0.335 120.694 120.400 -0.069 0.000 2.097 61 K HA -0.110 0.589 4.320 -6.036 0.000 0.206 61 K C 2.282 178.826 176.600 -0.093 0.000 1.049 61 K CA 1.453 57.702 56.287 -0.063 0.000 0.933 61 K CB -0.383 32.084 32.500 -0.055 0.000 0.717 61 K HN 0.471 nan 8.250 nan 0.000 0.442 62 A N 1.392 124.136 122.820 -0.126 0.000 1.930 62 A HA -0.232 0.466 4.320 -6.036 0.000 0.217 62 A C 2.180 179.695 177.584 -0.116 0.000 1.175 62 A CA 1.587 53.556 52.037 -0.115 0.000 0.627 62 A CB -0.430 18.489 19.000 -0.136 0.000 0.815 62 A HN 0.272 nan 8.150 nan 0.000 0.443 63 Q N -0.047 119.661 119.800 -0.153 0.000 2.079 63 Q HA -0.013 0.705 4.340 -6.036 0.000 0.200 63 Q C 1.938 177.694 176.000 -0.406 0.000 0.974 63 Q CA 2.206 57.883 55.803 -0.211 0.000 0.840 63 Q CB -0.967 27.663 28.738 -0.180 0.000 0.898 63 Q HN 0.457 nan 8.270 nan 0.000 0.430 64 G N 0.690 109.238 108.800 -0.421 0.000 2.440 64 G HA2 -0.313 0.025 3.960 -6.036 0.000 0.218 64 G HA3 -0.313 0.025 3.960 -6.036 0.000 0.218 64 G C 1.388 176.235 174.900 -0.089 0.000 1.154 64 G CA 0.917 45.860 45.100 -0.263 0.000 0.767 64 G HN 0.371 nan 8.290 nan 0.000 0.552 65 K N 0.239 120.599 120.400 -0.068 0.000 2.015 65 K HA -0.165 0.534 4.320 -6.036 0.000 0.216 65 K C 2.579 179.189 176.600 0.016 0.000 1.052 65 K CA 1.769 58.046 56.287 -0.015 0.000 0.937 65 K CB -0.219 32.266 32.500 -0.025 0.000 0.719 65 K HN 0.189 nan 8.250 nan 0.000 0.446 66 K N 0.066 120.462 120.400 -0.007 0.000 2.044 66 K HA -0.171 0.527 4.320 -6.036 0.000 0.210 66 K C 2.041 178.692 176.600 0.084 0.000 1.049 66 K CA 1.711 58.020 56.287 0.036 0.000 0.927 66 K CB -0.109 32.406 32.500 0.025 0.000 0.713 66 K HN 0.005 nan 8.250 nan 0.000 0.443 67 V N 1.426 121.373 119.914 0.056 0.000 2.270 67 V HA -0.224 0.274 4.120 -6.036 0.000 0.245 67 V C 2.211 178.436 176.094 0.220 0.000 1.043 67 V CA 1.340 63.724 62.300 0.139 0.000 1.014 67 V CB -0.290 31.600 31.823 0.112 0.000 0.645 67 V HN 0.374 nan 8.190 nan 0.000 0.447 68 L N 0.431 121.771 121.223 0.194 0.000 2.191 68 L HA -0.111 0.607 4.340 -6.036 0.000 0.212 68 L C 2.470 179.579 176.870 0.399 0.000 1.103 68 L CA 2.033 57.051 54.840 0.295 0.000 0.769 68 L CB -1.380 40.807 42.059 0.215 0.000 0.908 68 L HN 0.497 nan 8.230 nan 0.000 0.438 69 G N -0.692 108.268 108.800 0.267 0.000 2.418 69 G HA2 -0.247 0.092 3.960 -6.036 0.000 0.217 69 G HA3 -0.247 0.092 3.960 -6.036 0.000 0.217 69 G C 1.705 176.760 174.900 0.257 0.000 1.158 69 G CA 0.783 46.030 45.100 0.245 0.000 0.771 69 G HN 0.497 nan 8.290 nan 0.000 0.545 70 A N 0.176 123.150 122.820 0.257 0.000 1.969 70 A HA 0.144 0.842 4.320 -6.036 0.000 0.218 70 A C 2.125 179.924 177.584 0.358 0.000 1.169 70 A CA 1.372 53.566 52.037 0.262 0.000 0.635 70 A CB -0.487 18.683 19.000 0.282 0.000 0.810 70 A HN 0.395 nan 8.150 nan 0.000 0.445 71 F N 0.794 120.891 119.950 0.245 0.000 2.095 71 F HA -0.181 0.740 4.527 -6.011 0.000 0.298 71 F C 2.699 178.567 175.800 0.113 0.000 1.104 71 F CA 1.965 60.085 58.000 0.200 0.000 1.232 71 F CB -0.414 38.665 39.000 0.132 0.000 0.987 71 F HN 0.233 nan 8.300 nan 0.000 0.475 72 S N 0.077 115.980 115.700 0.339 0.000 2.370 72 S HA -0.223 0.626 4.470 -6.036 0.000 0.226 72 S C 1.768 176.382 174.600 0.024 0.000 1.033 72 S CA 1.837 60.164 58.200 0.211 0.000 1.011 72 S CB -0.677 62.886 63.200 0.605 0.000 0.852 72 S HN 0.536 nan 8.310 nan 0.000 0.457 73 D N 0.698 121.141 120.400 0.072 0.000 2.144 73 D HA -0.045 0.973 4.640 -6.036 0.000 0.199 73 D C 2.086 178.355 176.300 -0.051 0.000 0.984 73 D CA 1.207 55.216 54.000 0.015 0.000 0.834 73 D CB -1.042 39.782 40.800 0.039 0.000 0.955 73 D HN 0.559 nan 8.370 nan 0.000 0.465 74 G N 0.841 109.582 108.800 -0.098 0.000 2.432 74 G HA2 -0.201 0.137 3.960 -6.036 0.000 0.219 74 G HA3 -0.201 0.137 3.960 -6.036 0.000 0.219 74 G C 1.574 176.358 174.900 -0.194 0.000 1.135 74 G CA 0.135 45.168 45.100 -0.111 0.000 0.767 74 G HN 0.153 nan 8.290 nan 0.000 0.550 75 L N 1.176 122.190 121.223 -0.348 0.000 2.187 75 L HA 0.069 0.787 4.340 -6.036 0.000 0.213 75 L C 3.082 179.772 176.870 -0.300 0.000 1.100 75 L CA 1.370 55.974 54.840 -0.393 0.000 0.765 75 L CB -0.721 41.015 42.059 -0.540 0.000 0.904 75 L HN 0.295 nan 8.230 nan 0.000 0.437 76 A N -1.784 120.834 122.820 -0.337 0.000 2.014 76 A HA -0.122 0.576 4.320 -6.036 0.000 0.218 76 A C 1.047 178.230 177.584 -0.669 0.000 1.163 76 A CA 0.884 52.628 52.037 -0.487 0.000 0.652 76 A CB -0.715 17.926 19.000 -0.599 0.000 0.808 76 A HN 0.596 nan 8.150 nan 0.000 0.449 77 H N -0.755 118.231 119.070 -0.140 0.000 2.507 77 H HA 0.404 1.337 4.556 -6.038 0.000 0.281 77 H C 0.915 176.175 175.328 -0.114 0.000 1.160 77 H CA -0.374 55.598 56.048 -0.127 0.000 0.981 77 H CB 0.106 29.775 29.762 -0.155 0.000 1.665 77 H HN 0.245 nan 8.280 nan 0.000 0.554 78 L N 0.163 121.338 121.223 -0.081 0.000 2.349 78 L HA -0.163 0.555 4.340 -6.036 0.000 0.220 78 L C 0.890 177.732 176.870 -0.047 0.000 1.130 78 L CA 1.103 55.892 54.840 -0.085 0.000 0.791 78 L CB 0.062 42.039 42.059 -0.136 0.000 0.918 78 L HN 0.480 nan 8.230 nan 0.000 0.444 79 D N -0.890 119.495 120.400 -0.025 0.000 2.349 79 D HA -0.026 0.993 4.640 -6.036 0.000 0.215 79 D C 0.575 176.875 176.300 -0.001 0.000 1.016 79 D CA 0.617 54.612 54.000 -0.009 0.000 0.870 79 D CB 0.066 40.863 40.800 -0.004 0.000 0.917 79 D HN 0.298 nan 8.370 nan 0.000 0.524 80 N N 0.305 119.008 118.700 0.006 0.000 2.700 80 N HA 0.152 1.270 4.740 -6.036 0.000 0.242 80 N C 0.818 176.325 175.510 -0.005 0.000 1.541 80 N CA -0.035 53.010 53.050 -0.008 0.000 0.764 80 N CB 0.627 39.103 38.487 -0.019 0.000 1.319 80 N HN -0.172 nan 8.380 nan 0.000 0.518 81 L N 0.588 121.824 121.223 0.021 0.000 2.056 81 L HA -0.120 0.599 4.340 -6.036 0.000 0.207 81 L C 2.151 179.097 176.870 0.126 0.000 1.078 81 L CA 1.287 56.193 54.840 0.110 0.000 0.749 81 L CB -0.168 41.948 42.059 0.095 0.000 0.901 81 L HN 0.390 nan 8.230 nan 0.000 0.433 82 K N -0.062 120.341 120.400 0.006 0.000 2.063 82 K HA -0.138 0.561 4.320 -6.036 0.000 0.208 82 K C 2.072 178.679 176.600 0.012 0.000 1.048 82 K CA 1.422 57.687 56.287 -0.037 0.000 0.928 82 K CB -0.460 31.878 32.500 -0.270 0.000 0.713 82 K HN 0.389 nan 8.250 nan 0.000 0.442 83 G N 0.160 108.944 108.800 -0.027 0.000 2.421 83 G HA2 -0.180 0.158 3.960 -6.036 0.000 0.217 83 G HA3 -0.180 0.158 3.960 -6.036 0.000 0.217 83 G C 1.405 176.246 174.900 -0.098 0.000 1.143 83 G CA 0.976 46.050 45.100 -0.042 0.000 0.784 83 G HN 0.209 nan 8.290 nan 0.000 0.541 84 T N 0.778 115.236 114.554 -0.162 0.000 2.777 84 T HA -0.031 0.698 4.350 -6.036 0.000 0.266 84 T C 1.515 175.969 174.700 -0.410 0.000 1.040 84 T CA 0.689 62.570 62.100 -0.366 0.000 1.141 84 T CB -0.232 68.346 68.868 -0.483 0.000 0.868 84 T HN 0.216 nan 8.240 nan 0.000 0.444 85 F N 0.752 120.671 119.950 -0.053 0.000 2.660 85 F HA 0.536 1.445 4.527 -6.030 0.000 0.302 85 F C 1.992 177.797 175.800 0.009 0.000 1.103 85 F CA -0.894 57.086 58.000 -0.033 0.000 1.340 85 F CB -0.451 38.514 39.000 -0.059 0.000 1.048 85 F HN 0.089 nan 8.300 nan 0.000 0.551 86 A N -0.232 122.669 122.820 0.135 0.000 1.902 86 A HA -0.172 0.526 4.320 -6.036 0.000 0.217 86 A C 2.311 179.962 177.584 0.111 0.000 1.181 86 A CA 2.443 54.563 52.037 0.137 0.000 0.623 86 A CB -1.016 18.042 19.000 0.098 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.443 87 T N 0.323 114.921 114.554 0.074 0.000 2.737 87 T HA -0.039 0.689 4.350 -6.036 0.000 0.265 87 T C 1.788 176.551 174.700 0.105 0.000 1.038 87 T CA 1.390 63.527 62.100 0.062 0.000 1.144 87 T CB -0.329 68.555 68.868 0.026 0.000 0.866 87 T HN 0.353 nan 8.240 nan 0.000 0.434 88 L N 0.913 122.233 121.223 0.161 0.000 2.141 88 L HA -0.052 0.667 4.340 -6.036 0.000 0.209 88 L C 2.851 179.905 176.870 0.306 0.000 1.094 88 L CA 0.757 55.748 54.840 0.252 0.000 0.763 88 L CB -0.523 41.726 42.059 0.317 0.000 0.908 88 L HN 0.294 nan 8.230 nan 0.000 0.437 89 S N 0.076 115.908 115.700 0.221 0.000 2.359 89 S HA -0.234 0.615 4.470 -6.036 0.000 0.224 89 S C 1.830 176.509 174.600 0.133 0.000 1.035 89 S CA 1.634 59.965 58.200 0.218 0.000 1.018 89 S CB -0.070 63.269 63.200 0.231 0.000 0.876 89 S HN 0.441 nan 8.310 nan 0.000 0.448 90 E N 0.282 120.531 120.200 0.083 0.000 2.058 90 E HA -0.168 0.561 4.350 -6.036 0.000 0.194 90 E C 2.134 178.721 176.600 -0.023 0.000 0.997 90 E CA 1.430 57.836 56.400 0.010 0.000 0.801 90 E CB -0.355 29.360 29.700 0.024 0.000 0.746 90 E HN 0.476 nan 8.360 nan 0.000 0.450 91 L N 0.625 121.862 121.223 0.024 0.000 2.043 91 L HA -0.236 0.482 4.340 -6.036 0.000 0.212 91 L C 2.003 178.810 176.870 -0.105 0.000 1.075 91 L CA 2.032 56.848 54.840 -0.040 0.000 0.752 91 L CB -0.384 41.659 42.059 -0.026 0.000 0.891 91 L HN 0.118 nan 8.230 nan 0.000 0.432 92 H N -2.071 116.983 119.070 -0.026 0.000 2.389 92 H HA -0.164 0.760 4.556 -6.053 0.000 0.299 92 H C 2.376 177.630 175.328 -0.124 0.000 1.081 92 H CA 1.890 57.963 56.048 0.041 0.000 1.345 92 H CB -0.416 29.543 29.762 0.328 0.000 1.393 92 H HN 0.592 nan 8.280 nan 0.000 0.520 93 C N 0.367 119.454 119.300 -0.355 0.000 2.543 93 C HA -0.087 0.751 4.460 -6.036 0.000 0.281 93 C C 2.199 176.996 174.990 -0.321 0.000 1.276 93 C CA 1.089 59.712 59.018 -0.657 0.000 1.700 93 C CB -0.472 26.566 27.740 -1.171 0.000 2.093 93 C HN 0.551 nan 8.230 nan 0.000 0.488 94 D N 0.380 120.643 120.400 -0.230 0.000 2.149 94 D HA -0.043 0.976 4.640 -6.036 0.000 0.201 94 D C 2.221 178.377 176.300 -0.240 0.000 0.972 94 D CA 1.121 55.044 54.000 -0.129 0.000 0.835 94 D CB -0.272 40.522 40.800 -0.010 0.000 0.966 94 D HN 0.593 nan 8.370 nan 0.000 0.476 95 K N -0.149 120.061 120.400 -0.317 0.000 2.329 95 K HA 0.230 0.928 4.320 -6.036 0.000 0.198 95 K C 2.159 178.457 176.600 -0.502 0.000 1.085 95 K CA 0.096 56.186 56.287 -0.328 0.000 0.961 95 K CB 0.430 32.829 32.500 -0.167 0.000 0.971 95 K HN 0.161 nan 8.250 nan 0.000 0.502 96 L N 0.479 121.431 121.223 -0.453 0.000 2.416 96 L HA 0.125 0.844 4.340 -6.036 0.000 0.216 96 L C -0.189 176.541 176.870 -0.234 0.000 1.098 96 L CA 0.104 54.753 54.840 -0.317 0.000 0.840 96 L CB -0.512 41.377 42.059 -0.284 0.000 0.981 96 L HN 0.287 nan 8.230 nan 0.000 0.462 97 H N -0.834 118.257 119.070 0.036 0.000 2.756 97 H HA -0.101 0.834 4.556 -6.036 0.000 0.315 97 H C -0.314 175.123 175.328 0.182 0.000 1.210 97 H CA 0.107 56.218 56.048 0.105 0.000 1.150 97 H CB -2.166 27.663 29.762 0.110 0.000 1.463 97 H HN 0.066 nan 8.280 nan 0.000 0.427 98 V N 1.473 121.472 119.914 0.141 0.000 2.406 98 V HA 0.022 0.521 4.120 -6.036 0.000 0.272 98 V C 1.062 177.188 176.094 0.053 0.000 1.043 98 V CA -0.532 61.721 62.300 -0.078 0.000 0.915 98 V CB 1.680 33.371 31.823 -0.220 0.000 0.988 98 V HN 0.289 nan 8.190 nan 0.000 0.466 99 D N 8.806 129.253 120.400 0.078 0.000 2.479 99 D HA 0.008 1.026 4.640 -6.036 0.000 0.257 99 D C -1.120 174.923 176.300 -0.428 0.000 1.230 99 D CA -1.427 52.528 54.000 -0.075 0.000 0.912 99 D CB 1.492 42.320 40.800 0.048 0.000 1.130 99 D HN 0.279 nan 8.370 nan 0.000 0.515 100 P HA -0.170 nan 4.420 nan 0.000 0.223 100 P C 1.001 177.915 177.300 -0.642 0.000 1.144 100 P CA 0.736 63.258 63.100 -0.964 0.000 0.783 100 P CB 0.335 31.631 31.700 -0.673 0.000 0.771 101 E N 1.008 120.994 120.200 -0.356 0.000 2.265 101 E HA -0.182 0.546 4.350 -6.036 0.000 0.196 101 E C 1.549 178.034 176.600 -0.193 0.000 0.996 101 E CA 1.258 57.541 56.400 -0.195 0.000 0.832 101 E CB -1.096 28.545 29.700 -0.099 0.000 0.756 101 E HN 0.237 nan 8.360 nan 0.000 0.491 102 N N -0.910 117.610 118.700 -0.300 0.000 2.289 102 N HA -0.100 1.018 4.740 -6.036 0.000 0.184 102 N C 0.845 176.267 175.510 -0.147 0.000 1.016 102 N CA 1.178 54.100 53.050 -0.213 0.000 0.872 102 N CB -0.147 38.213 38.487 -0.210 0.000 0.973 102 N HN 0.173 nan 8.380 nan 0.000 0.433 103 F N 0.745 120.652 119.950 -0.070 0.000 2.186 103 F HA 0.034 0.915 4.527 -6.076 0.000 0.299 103 F C 2.119 177.879 175.800 -0.067 0.000 1.090 103 F CA 0.695 58.648 58.000 -0.079 0.000 1.307 103 F CB -0.526 38.407 39.000 -0.112 0.000 1.019 103 F HN -0.110 nan 8.300 nan 0.000 0.489 104 R N 0.205 120.741 120.500 0.061 0.000 2.090 104 R HA -0.029 0.690 4.340 -6.036 0.000 0.228 104 R C 2.245 178.531 176.300 -0.024 0.000 1.110 104 R CA 0.770 56.883 56.100 0.022 0.000 0.973 104 R CB -0.767 29.527 30.300 -0.011 0.000 0.869 104 R HN 0.266 nan 8.270 nan 0.000 0.440 105 L N -0.081 121.085 121.223 -0.095 0.000 2.017 105 L HA -0.160 0.559 4.340 -6.036 0.000 0.208 105 L C 2.141 178.963 176.870 -0.081 0.000 1.073 105 L CA 0.828 55.551 54.840 -0.196 0.000 0.745 105 L CB -0.487 41.347 42.059 -0.375 0.000 0.894 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.292 121.488 121.223 -0.045 0.000 2.083 106 L HA -0.079 0.639 4.340 -6.036 0.000 0.209 106 L C 2.323 179.193 176.870 -0.000 0.000 1.083 106 L CA 2.067 56.892 54.840 -0.025 0.000 0.752 106 L CB -1.074 40.989 42.059 0.007 0.000 0.899 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 G N -0.671 108.146 108.800 0.027 0.000 2.440 107 G HA2 -0.322 0.016 3.960 -6.036 0.000 0.218 107 G HA3 -0.322 0.016 3.960 -6.036 0.000 0.218 107 G C 1.426 176.359 174.900 0.055 0.000 1.154 107 G CA 0.902 46.029 45.100 0.044 0.000 0.767 107 G HN 0.466 nan 8.290 nan 0.000 0.552 108 N N 0.164 118.896 118.700 0.053 0.000 2.270 108 N HA -0.058 1.061 4.740 -6.036 0.000 0.181 108 N C 2.272 177.825 175.510 0.071 0.000 1.016 108 N CA 0.757 53.853 53.050 0.076 0.000 0.870 108 N CB -0.376 38.158 38.487 0.078 0.000 0.979 108 N HN 0.191 nan 8.380 nan 0.000 0.431 109 V N 1.251 121.202 119.914 0.062 0.000 2.427 109 V HA -0.146 0.353 4.120 -6.036 0.000 0.248 109 V C 2.284 178.373 176.094 -0.007 0.000 1.051 109 V CA 0.890 63.212 62.300 0.037 0.000 1.048 109 V CB -0.456 31.386 31.823 0.033 0.000 0.666 109 V HN 0.206 nan 8.190 nan 0.000 0.456 110 L N -0.113 121.101 121.223 -0.015 0.000 2.083 110 L HA -0.106 0.613 4.340 -6.036 0.000 0.209 110 L C 2.311 179.148 176.870 -0.056 0.000 1.083 110 L CA 1.877 56.690 54.840 -0.045 0.000 0.752 110 L CB -0.490 41.521 42.059 -0.079 0.000 0.899 110 L HN 0.113 nan 8.230 nan 0.000 0.433 111 V N -1.204 118.712 119.914 0.003 0.000 2.358 111 V HA -0.324 0.175 4.120 -6.036 0.000 0.246 111 V C 2.641 178.679 176.094 -0.095 0.000 1.047 111 V CA 1.795 64.106 62.300 0.018 0.000 1.035 111 V CB -0.656 31.279 31.823 0.186 0.000 0.658 111 V HN 0.650 nan 8.190 nan 0.000 0.452 112 C N -0.611 118.674 119.300 -0.025 0.000 2.413 112 C HA -0.144 0.694 4.460 -6.036 0.000 0.276 112 C C 2.753 177.691 174.990 -0.086 0.000 1.236 112 C CA 1.100 60.095 59.018 -0.038 0.000 1.735 112 C CB -0.885 26.840 27.740 -0.024 0.000 2.031 112 C HN 0.442 nan 8.230 nan 0.000 0.474 113 V N 0.717 120.577 119.914 -0.090 0.000 2.427 113 V HA -0.189 0.309 4.120 -6.036 0.000 0.248 113 V C 2.280 178.294 176.094 -0.133 0.000 1.051 113 V CA 1.704 63.967 62.300 -0.062 0.000 1.048 113 V CB -0.539 31.248 31.823 -0.060 0.000 0.666 113 V HN 0.563 nan 8.190 nan 0.000 0.456 114 L N -0.034 121.009 121.223 -0.300 0.000 2.093 114 L HA -0.134 0.584 4.340 -6.036 0.000 0.208 114 L C 2.697 179.254 176.870 -0.521 0.000 1.085 114 L CA 1.486 56.077 54.840 -0.414 0.000 0.755 114 L CB -0.749 40.869 42.059 -0.735 0.000 0.904 114 L HN 0.359 nan 8.230 nan 0.000 0.435 115 A N -1.063 121.327 122.820 -0.716 0.000 1.898 115 A HA -0.260 0.438 4.320 -6.036 0.000 0.216 115 A C 2.256 179.830 177.584 -0.016 0.000 1.181 115 A CA 1.522 53.371 52.037 -0.313 0.000 0.620 115 A CB -0.909 18.050 19.000 -0.068 0.000 0.819 115 A HN 0.508 nan 8.150 nan 0.000 0.442 116 H N -1.883 117.114 119.070 -0.122 0.000 2.321 116 H HA -0.207 0.726 4.556 -6.038 0.000 0.300 116 H C 2.200 177.465 175.328 -0.104 0.000 1.087 116 H CA 1.881 57.878 56.048 -0.084 0.000 1.319 116 H CB -0.250 29.460 29.762 -0.085 0.000 1.379 116 H HN 0.665 nan 8.280 nan 0.000 0.501 117 H N -0.169 118.692 119.070 -0.350 0.000 2.299 117 H HA -0.118 0.818 4.556 -6.034 0.000 0.302 117 H C 1.671 176.674 175.328 -0.541 0.000 1.078 117 H CA 1.715 57.431 56.048 -0.554 0.000 1.323 117 H CB -0.210 29.149 29.762 -0.672 0.000 1.381 117 H HN 0.316 nan 8.280 nan 0.000 0.498 118 F N 0.333 120.293 119.950 0.017 0.000 2.789 118 F HA 0.155 1.058 4.527 -6.040 0.000 0.300 118 F C 2.009 177.830 175.800 0.035 0.000 1.132 118 F CA 0.608 58.635 58.000 0.044 0.000 1.404 118 F CB -0.224 38.838 39.000 0.104 0.000 1.114 118 F HN 0.375 nan 8.300 nan 0.000 0.584 119 G N 1.746 110.630 108.800 0.140 0.000 2.611 119 G HA2 -0.495 -0.157 3.960 -6.036 0.000 0.301 119 G HA3 -0.495 -0.157 3.960 -6.036 0.000 0.301 119 G C 1.152 176.164 174.900 0.186 0.000 1.233 119 G CA 0.868 46.037 45.100 0.115 0.000 0.993 119 G HN 0.451 nan 8.290 nan 0.000 0.553 120 K N 1.618 122.098 120.400 0.134 0.000 2.504 120 K HA 0.170 0.869 4.320 -6.036 0.000 0.195 120 K C 1.855 178.535 176.600 0.134 0.000 1.036 120 K CA 2.097 58.459 56.287 0.124 0.000 0.984 120 K CB -0.172 32.376 32.500 0.079 0.000 0.788 120 K HN 0.781 nan 8.250 nan 0.000 0.488 121 E N -0.143 120.159 120.200 0.170 0.000 2.435 121 E HA -0.072 0.656 4.350 -6.036 0.000 0.195 121 E C -0.086 176.618 176.600 0.173 0.000 1.029 121 E CA -0.144 56.339 56.400 0.139 0.000 0.865 121 E CB -0.200 29.576 29.700 0.125 0.000 0.833 121 E HN 0.260 nan 8.360 nan 0.000 0.510 122 F N 4.447 124.449 119.950 0.086 0.000 2.662 122 F HA 0.063 0.971 4.527 -6.031 0.000 0.365 122 F C 0.491 176.333 175.800 0.070 0.000 1.222 122 F CA -0.541 57.504 58.000 0.075 0.000 1.315 122 F CB -0.645 38.426 39.000 0.118 0.000 1.711 122 F HN -0.125 nan 8.300 nan 0.000 0.651 123 T N 1.165 115.661 114.554 -0.096 0.000 2.726 123 T HA 0.180 0.909 4.350 -6.036 0.000 0.294 123 T C -1.451 173.146 174.700 -0.172 0.000 1.013 123 T CA -1.333 60.718 62.100 -0.080 0.000 0.996 123 T CB 0.783 69.622 68.868 -0.048 0.000 1.016 123 T HN 0.127 nan 8.240 nan 0.000 0.529 124 P HA -0.048 nan 4.420 nan 0.000 0.215 124 P C -1.420 175.816 177.300 -0.107 0.000 1.157 124 P CA 1.403 64.456 63.100 -0.080 0.000 0.874 124 P CB -1.095 30.588 31.700 -0.027 0.000 0.790 125 P HA -0.078 nan 4.420 nan 0.000 0.218 125 P C 1.575 178.810 177.300 -0.108 0.000 1.149 125 P CA 0.999 64.051 63.100 -0.079 0.000 0.817 125 P CB -0.402 31.265 31.700 -0.056 0.000 0.785 126 V N 0.040 119.853 119.914 -0.169 0.000 2.379 126 V HA -0.233 0.265 4.120 -6.036 0.000 0.245 126 V C 2.780 178.730 176.094 -0.240 0.000 1.044 126 V CA 1.737 63.932 62.300 -0.175 0.000 1.036 126 V CB -1.189 30.511 31.823 -0.207 0.000 0.664 126 V HN 0.166 nan 8.190 nan 0.000 0.453 127 Q N 0.140 119.613 119.800 -0.545 0.000 2.096 127 Q HA -0.261 0.457 4.340 -6.036 0.000 0.204 127 Q C 2.238 178.224 176.000 -0.024 0.000 0.982 127 Q CA 2.232 57.799 55.803 -0.394 0.000 0.850 127 Q CB -0.288 28.302 28.738 -0.248 0.000 0.901 127 Q HN 0.628 nan 8.270 nan 0.000 0.422 128 A N 0.634 123.425 122.820 -0.050 0.000 1.940 128 A HA -0.134 0.564 4.320 -6.036 0.000 0.219 128 A C 2.255 179.838 177.584 -0.001 0.000 1.176 128 A CA 1.753 53.787 52.037 -0.005 0.000 0.631 128 A CB -0.901 18.086 19.000 -0.022 0.000 0.814 128 A HN 0.579 nan 8.150 nan 0.000 0.446 129 A N -1.723 121.077 122.820 -0.033 0.000 1.898 129 A HA -0.041 0.657 4.320 -6.036 0.000 0.216 129 A C 2.070 179.588 177.584 -0.111 0.000 1.181 129 A CA 1.439 53.420 52.037 -0.094 0.000 0.620 129 A CB -0.738 18.175 19.000 -0.144 0.000 0.819 129 A HN 0.560 nan 8.150 nan 0.000 0.442 130 Y N 0.184 120.507 120.300 0.040 0.000 2.293 130 Y HA -0.181 0.747 4.550 -6.038 0.000 0.291 130 Y C 2.807 178.780 175.900 0.122 0.000 1.137 130 Y CA 1.658 59.835 58.100 0.129 0.000 1.202 130 Y CB -0.008 38.620 38.460 0.281 0.000 0.990 130 Y HN 0.309 nan 8.280 nan 0.000 0.537 131 Q N 0.448 120.378 119.800 0.217 0.000 2.079 131 Q HA -0.182 0.536 4.340 -6.036 0.000 0.200 131 Q C 2.069 178.124 176.000 0.091 0.000 0.974 131 Q CA 1.330 57.226 55.803 0.155 0.000 0.840 131 Q CB -0.297 28.509 28.738 0.114 0.000 0.898 131 Q HN 0.492 nan 8.270 nan 0.000 0.430 132 K N -0.018 120.408 120.400 0.043 0.000 2.063 132 K HA -0.119 0.579 4.320 -6.036 0.000 0.208 132 K C 2.187 178.787 176.600 0.001 0.000 1.048 132 K CA 1.383 57.674 56.287 0.008 0.000 0.928 132 K CB -0.119 32.363 32.500 -0.030 0.000 0.713 132 K HN -0.002 nan 8.250 nan 0.000 0.442 133 V N 1.229 121.136 119.914 -0.011 0.000 2.358 133 V HA -0.202 0.296 4.120 -6.036 0.000 0.246 133 V C 2.320 178.446 176.094 0.052 0.000 1.047 133 V CA 1.809 64.089 62.300 -0.032 0.000 1.035 133 V CB -0.296 31.464 31.823 -0.105 0.000 0.658 133 V HN 0.247 nan 8.190 nan 0.000 0.452 134 V N -1.023 118.983 119.914 0.153 0.000 2.515 134 V HA -0.056 0.442 4.120 -6.036 0.000 0.250 134 V C 2.435 178.585 176.094 0.094 0.000 1.058 134 V CA 1.684 64.097 62.300 0.188 0.000 1.064 134 V CB -1.261 30.684 31.823 0.203 0.000 0.675 134 V HN 0.366 nan 8.190 nan 0.000 0.461 135 A N 1.460 124.321 122.820 0.068 0.000 1.930 135 A HA 0.098 0.796 4.320 -6.036 0.000 0.217 135 A C 2.363 179.955 177.584 0.012 0.000 1.175 135 A CA 1.827 53.888 52.037 0.040 0.000 0.627 135 A CB -1.390 17.633 19.000 0.037 0.000 0.815 135 A HN 0.660 nan 8.150 nan 0.000 0.443 136 G N -0.555 108.243 108.800 -0.003 0.000 2.404 136 G HA2 -0.097 0.241 3.960 -6.036 0.000 0.215 136 G HA3 -0.097 0.241 3.960 -6.036 0.000 0.215 136 G C 1.499 176.358 174.900 -0.069 0.000 1.174 136 G CA 1.215 46.297 45.100 -0.030 0.000 0.780 136 G HN 0.301 nan 8.290 nan 0.000 0.537 137 V N 1.537 121.389 119.914 -0.102 0.000 2.427 137 V HA -0.096 0.403 4.120 -6.036 0.000 0.248 137 V C 3.300 179.219 176.094 -0.293 0.000 1.051 137 V CA 1.914 64.055 62.300 -0.265 0.000 1.048 137 V CB -0.698 30.975 31.823 -0.250 0.000 0.666 137 V HN 0.473 nan 8.190 nan 0.000 0.456 138 A N 0.087 122.832 122.820 -0.125 0.000 1.933 138 A HA -0.229 0.469 4.320 -6.036 0.000 0.218 138 A C 2.088 179.664 177.584 -0.013 0.000 1.175 138 A CA 2.003 54.012 52.037 -0.047 0.000 0.628 138 A CB -0.703 18.349 19.000 0.087 0.000 0.814 138 A HN 0.662 nan 8.150 nan 0.000 0.444 139 N N 0.041 118.733 118.700 -0.014 0.000 2.188 139 N HA -0.099 1.019 4.740 -6.036 0.000 0.184 139 N C 2.009 177.535 175.510 0.028 0.000 1.018 139 N CA 0.986 54.049 53.050 0.022 0.000 0.858 139 N CB -0.195 38.301 38.487 0.015 0.000 0.989 139 N HN 0.503 nan 8.380 nan 0.000 0.426 140 A N 1.645 124.438 122.820 -0.044 0.000 1.902 140 A HA -0.070 0.628 4.320 -6.036 0.000 0.217 140 A C 2.205 179.798 177.584 0.015 0.000 1.181 140 A CA 0.922 52.951 52.037 -0.012 0.000 0.623 140 A CB -0.677 18.317 19.000 -0.011 0.000 0.818 140 A HN 0.164 nan 8.150 nan 0.000 0.443 141 L N -0.998 120.111 121.223 -0.190 0.000 2.141 141 L HA -0.143 0.576 4.340 -6.036 0.000 0.209 141 L C 2.786 179.754 176.870 0.163 0.000 1.094 141 L CA 0.912 55.615 54.840 -0.228 0.000 0.763 141 L CB -0.268 41.201 42.059 -0.983 0.000 0.908 141 L HN 0.448 nan 8.230 nan 0.000 0.437 142 A N -2.057 120.877 122.820 0.190 0.000 2.218 142 A HA -0.143 0.555 4.320 -6.036 0.000 0.209 142 A C 2.044 179.841 177.584 0.355 0.000 1.168 142 A CA 0.250 52.416 52.037 0.215 0.000 0.804 142 A CB -0.757 18.244 19.000 0.002 0.000 0.834 142 A HN 0.438 nan 8.150 nan 0.000 0.482 143 H N 0.501 119.690 119.070 0.199 0.000 2.321 143 H HA -0.119 0.814 4.556 -6.038 0.000 0.295 143 H C 0.657 176.112 175.328 0.211 0.000 1.102 143 H CA 1.649 57.797 56.048 0.167 0.000 1.266 143 H CB 0.255 30.086 29.762 0.115 0.000 1.363 143 H HN 0.186 nan 8.280 nan 0.000 0.492 144 K N 0.669 121.170 120.400 0.169 0.000 2.437 144 K HA 0.018 0.716 4.320 -6.036 0.000 0.198 144 K C -0.514 176.191 176.600 0.175 0.000 1.024 144 K CA -0.161 56.169 56.287 0.073 0.000 1.148 144 K CB -0.620 31.931 32.500 0.086 0.000 0.860 144 K HN 0.251 nan 8.250 nan 0.000 0.515 145 Y N 1.583 121.949 120.300 0.109 0.000 2.480 145 Y HA 0.046 0.971 4.550 -6.041 0.000 0.338 145 Y C 1.174 177.146 175.900 0.119 0.000 1.220 145 Y CA 0.242 58.403 58.100 0.100 0.000 1.430 145 Y CB 0.415 38.911 38.460 0.061 0.000 1.311 145 Y HN 0.330 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 0.935 4.556 -6.036 0.000 0.296 146 H CA 0.000 56.086 56.048 0.064 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