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 3fou_1_B DATA FIRST_RESID 46 DATA SEQUENCE TPEKEPLKPG DILVYAQGGG EPKPIRLEEL KPGDPFVLAY PMDPKTKVVK DATA SEQUENCE SGEAKNTLLV ARFDPEELAP EVAQHAAEGV VAYSAVCTHL GcIVSQWVAD DATA SEQUENCE EEAALCPcHG GVYDLRHGAQ VIAGPPPRPV PQLPVRVEDG VLVAAGEFLG DATA SEQUENCE PVGVQA 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 46 T HA 0.000 nan 4.350 nan 0.000 0.228 46 T C 0.000 174.697 174.700 -0.005 0.000 1.109 46 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 46 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 47 P HA 0.091 nan 4.420 nan 0.000 0.220 47 P C 0.842 178.136 177.300 -0.010 0.000 1.152 47 P CA 1.024 64.121 63.100 -0.006 0.000 0.812 47 P CB 0.213 31.909 31.700 -0.007 0.000 0.792 48 E N 0.258 120.447 120.200 -0.019 0.000 2.396 48 E HA -0.123 4.223 4.350 -0.006 0.000 0.200 48 E C 1.414 177.997 176.600 -0.027 0.000 1.023 48 E CA 0.960 57.340 56.400 -0.033 0.000 0.857 48 E CB -0.424 29.248 29.700 -0.047 0.000 0.775 48 E HN 0.367 nan 8.360 nan 0.000 0.525 49 K N 0.426 120.819 120.400 -0.011 0.000 2.373 49 K HA 0.095 4.412 4.320 -0.006 0.000 0.202 49 K C -0.143 176.465 176.600 0.014 0.000 1.025 49 K CA -0.094 56.194 56.287 0.001 0.000 1.115 49 K CB 0.708 33.208 32.500 0.001 0.000 0.858 49 K HN 0.040 nan 8.250 nan 0.000 0.525 50 E N 2.824 123.032 120.200 0.013 0.000 2.398 50 E HA 0.071 4.417 4.350 -0.006 0.000 0.263 50 E C -2.239 174.382 176.600 0.035 0.000 1.046 50 E CA -1.910 54.502 56.400 0.019 0.000 0.908 50 E CB 0.204 29.911 29.700 0.012 0.000 0.963 50 E HN 0.074 nan 8.360 nan 0.000 0.431 51 P HA 0.049 nan 4.420 nan 0.000 0.272 51 P C 0.166 177.501 177.300 0.057 0.000 1.230 51 P CA -0.374 62.763 63.100 0.063 0.000 0.788 51 P CB 0.673 32.409 31.700 0.060 0.000 0.949 52 L N 1.773 123.046 121.223 0.083 0.000 2.525 52 L HA 0.064 4.401 4.340 -0.006 0.000 0.278 52 L C 0.132 176.989 176.870 -0.022 0.000 1.218 52 L CA 0.489 55.344 54.840 0.025 0.000 0.878 52 L CB 0.054 42.111 42.059 -0.003 0.000 1.127 52 L HN 0.231 nan 8.230 nan 0.000 0.492 53 K N 5.155 125.530 120.400 -0.041 0.000 2.328 53 K HA 0.558 4.875 4.320 -0.006 0.000 0.246 53 K C -2.496 174.060 176.600 -0.073 0.000 0.955 53 K CA -2.349 53.909 56.287 -0.048 0.000 0.817 53 K CB 1.398 33.882 32.500 -0.025 0.000 1.208 53 K HN 0.310 nan 8.250 nan 0.000 0.432 54 P HA 0.014 nan 4.420 nan 0.000 0.265 54 P C 0.705 177.972 177.300 -0.056 0.000 1.187 54 P CA 0.988 64.043 63.100 -0.075 0.000 0.766 54 P CB 0.398 32.062 31.700 -0.060 0.000 0.820 55 G N 1.498 110.264 108.800 -0.056 0.000 2.217 55 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.246 55 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.246 55 G C -0.071 174.804 174.900 -0.041 0.000 0.990 55 G CA -0.268 44.806 45.100 -0.042 0.000 0.627 55 G HN 0.516 nan 8.290 nan 0.000 0.522 56 D N 0.923 121.295 120.400 -0.048 0.000 2.455 56 D HA 0.349 4.986 4.640 -0.006 0.000 0.241 56 D C 1.235 177.510 176.300 -0.043 0.000 1.138 56 D CA 0.115 54.092 54.000 -0.039 0.000 0.877 56 D CB 0.648 41.425 40.800 -0.039 0.000 1.187 56 D HN 0.405 nan 8.370 nan 0.000 0.451 57 I N 2.439 122.991 120.570 -0.030 0.000 2.556 57 I HA -0.006 4.160 4.170 -0.006 0.000 0.284 57 I C 0.511 176.605 176.117 -0.038 0.000 1.114 57 I CA -0.322 60.958 61.300 -0.034 0.000 1.418 57 I CB 0.438 38.425 38.000 -0.021 0.000 1.394 57 I HN 0.069 nan 8.210 nan 0.000 0.552 58 L N 7.428 128.611 121.223 -0.065 0.000 2.281 58 L HA 0.391 4.728 4.340 -0.006 0.000 0.285 58 L C -0.022 176.779 176.870 -0.115 0.000 1.074 58 L CA -0.571 54.218 54.840 -0.085 0.000 0.817 58 L CB 0.826 42.814 42.059 -0.117 0.000 1.168 58 L HN 0.429 nan 8.230 nan 0.000 0.434 59 V N 0.495 120.369 119.914 -0.067 0.000 2.864 59 V HA 0.480 4.597 4.120 -0.006 0.000 0.314 59 V C -0.509 175.561 176.094 -0.040 0.000 1.073 59 V CA -0.973 61.294 62.300 -0.054 0.000 0.956 59 V CB 1.539 33.398 31.823 0.061 0.000 1.023 59 V HN 0.470 nan 8.190 nan 0.000 0.435 60 Y N 2.007 122.343 120.300 0.060 0.000 2.497 60 Y HA 0.491 5.036 4.550 -0.008 0.000 0.334 60 Y C 1.385 177.353 175.900 0.113 0.000 1.199 60 Y CA 0.801 58.935 58.100 0.057 0.000 1.425 60 Y CB 0.607 39.090 38.460 0.037 0.000 1.291 60 Y HN 1.059 nan 8.280 nan 0.000 0.562 61 A N 3.036 126.023 122.820 0.278 0.000 2.565 61 A HA 0.147 4.464 4.320 -0.006 0.000 0.237 61 A C -0.126 177.614 177.584 0.260 0.000 1.053 61 A CA -0.078 52.155 52.037 0.326 0.000 0.755 61 A CB 0.073 19.216 19.000 0.239 0.000 0.980 61 A HN 0.685 nan 8.150 nan 0.000 0.506 62 Q N 1.466 121.406 119.800 0.234 0.000 2.356 62 Q HA 0.594 4.931 4.340 -0.006 0.000 0.270 62 Q C 0.505 176.556 176.000 0.085 0.000 1.058 62 Q CA 0.187 56.070 55.803 0.134 0.000 0.802 62 Q CB 1.766 30.572 28.738 0.112 0.000 1.303 62 Q HN 0.802 nan 8.270 nan 0.000 0.444 63 G N 1.604 110.439 108.800 0.059 0.000 3.078 63 G HA2 0.381 4.338 3.960 -0.006 0.000 0.163 63 G HA3 0.381 4.338 3.960 -0.006 0.000 0.163 63 G C 0.177 175.089 174.900 0.021 0.000 1.894 63 G CA -0.056 45.066 45.100 0.037 0.000 0.951 63 G HN 0.746 nan 8.290 nan 0.000 0.446 64 G N -1.863 106.946 108.800 0.015 0.000 2.599 64 G HA2 0.572 4.528 3.960 -0.006 0.000 0.264 64 G HA3 0.572 4.528 3.960 -0.006 0.000 0.264 64 G C 0.550 175.457 174.900 0.012 0.000 1.200 64 G CA 0.719 45.824 45.100 0.009 0.000 0.896 64 G HN 1.861 nan 8.290 nan 0.000 0.536 65 G N -0.941 107.864 108.800 0.009 0.000 2.660 65 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.247 65 G HA3 -0.146 3.811 3.960 -0.006 0.000 0.247 65 G C -0.141 174.769 174.900 0.016 0.000 1.328 65 G CA -0.250 44.856 45.100 0.011 0.000 0.884 65 G HN 0.756 nan 8.290 nan 0.000 0.531 66 E N 1.686 121.897 120.200 0.018 0.000 2.344 66 E HA 0.291 4.638 4.350 -0.006 0.000 0.270 66 E C -1.466 175.158 176.600 0.040 0.000 1.021 66 E CA -0.791 55.624 56.400 0.024 0.000 0.887 66 E CB 0.985 30.697 29.700 0.021 0.000 0.997 66 E HN 0.369 nan 8.360 nan 0.000 0.429 67 P HA 0.179 nan 4.420 nan 0.000 0.276 67 P C -0.897 176.460 177.300 0.095 0.000 1.252 67 P CA -0.356 62.792 63.100 0.080 0.000 0.802 67 P CB 0.900 32.646 31.700 0.077 0.000 1.035 68 K N 1.734 122.228 120.400 0.157 0.000 2.394 68 K HA 0.438 4.755 4.320 -0.006 0.000 0.260 68 K C -2.555 174.166 176.600 0.201 0.000 0.967 68 K CA -2.324 54.081 56.287 0.198 0.000 0.855 68 K CB 0.958 33.611 32.500 0.255 0.000 1.101 68 K HN 0.209 nan 8.250 nan 0.000 0.433 69 P HA 0.016 nan 4.420 nan 0.000 0.268 69 P C -0.598 176.674 177.300 -0.046 0.000 1.205 69 P CA 0.104 63.207 63.100 0.006 0.000 0.771 69 P CB 0.475 32.182 31.700 0.011 0.000 0.858 70 I N 3.614 124.029 120.570 -0.258 0.000 2.337 70 I HA 0.193 4.360 4.170 -0.006 0.000 0.291 70 I C 1.094 177.136 176.117 -0.125 0.000 1.046 70 I CA -0.096 60.976 61.300 -0.380 0.000 1.324 70 I CB 0.287 37.929 38.000 -0.597 0.000 1.409 70 I HN 0.141 nan 8.210 nan 0.000 0.494 71 R N 4.545 125.033 120.500 -0.020 0.000 2.407 71 R HA 0.219 4.555 4.340 -0.006 0.000 0.303 71 R C 0.950 177.253 176.300 0.004 0.000 0.981 71 R CA -0.811 55.291 56.100 0.003 0.000 0.905 71 R CB 1.644 31.964 30.300 0.034 0.000 1.099 71 R HN 0.542 nan 8.270 nan 0.000 0.459 72 L N 3.665 124.885 121.223 -0.005 0.000 2.051 72 L HA -0.264 4.073 4.340 -0.006 0.000 0.214 72 L C 1.978 178.854 176.870 0.010 0.000 1.076 72 L CA 2.105 56.944 54.840 -0.002 0.000 0.758 72 L CB -0.379 41.678 42.059 -0.003 0.000 0.890 72 L HN 0.775 nan 8.230 nan 0.000 0.433 73 E N -1.172 119.037 120.200 0.014 0.000 2.338 73 E HA -0.234 4.113 4.350 -0.006 0.000 0.197 73 E C 1.586 178.199 176.600 0.022 0.000 1.007 73 E CA 1.265 57.674 56.400 0.015 0.000 0.849 73 E CB -0.421 29.287 29.700 0.014 0.000 0.774 73 E HN 0.705 nan 8.360 nan 0.000 0.506 74 E N 0.703 120.928 120.200 0.042 0.000 2.371 74 E HA 0.094 4.440 4.350 -0.006 0.000 0.194 74 E C 0.218 176.847 176.600 0.048 0.000 1.012 74 E CA 0.151 56.588 56.400 0.062 0.000 0.860 74 E CB 0.213 29.999 29.700 0.142 0.000 0.811 74 E HN 0.273 nan 8.360 nan 0.000 0.502 75 L N 1.953 123.195 121.223 0.032 0.000 2.255 75 L HA 0.293 4.630 4.340 -0.006 0.000 0.289 75 L C -0.123 176.736 176.870 -0.018 0.000 1.046 75 L CA -0.581 54.263 54.840 0.006 0.000 0.816 75 L CB 0.903 42.963 42.059 0.002 0.000 1.197 75 L HN -0.179 nan 8.230 nan 0.000 0.427 76 K N 5.427 125.802 120.400 -0.041 0.000 2.227 76 K HA 0.349 4.665 4.320 -0.006 0.000 0.280 76 K C -2.367 174.195 176.600 -0.064 0.000 1.041 76 K CA -1.583 54.677 56.287 -0.044 0.000 0.905 76 K CB 1.069 33.540 32.500 -0.048 0.000 1.068 76 K HN 0.134 nan 8.250 nan 0.000 0.470 77 P HA -0.006 nan 4.420 nan 0.000 0.264 77 P C 0.355 177.611 177.300 -0.073 0.000 1.183 77 P CA 0.839 63.912 63.100 -0.046 0.000 0.763 77 P CB 0.699 32.398 31.700 -0.002 0.000 0.807 78 G N 1.642 110.360 108.800 -0.136 0.000 2.225 78 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.254 78 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.254 78 G C 0.123 174.949 174.900 -0.123 0.000 0.988 78 G CA -0.113 44.928 45.100 -0.098 0.000 0.625 78 G HN 0.507 nan 8.290 nan 0.000 0.527 79 D N 1.884 122.152 120.400 -0.220 0.000 2.344 79 D HA 0.507 5.144 4.640 -0.006 0.000 0.244 79 D C -1.744 174.125 176.300 -0.718 0.000 1.134 79 D CA -1.145 52.665 54.000 -0.317 0.000 0.930 79 D CB 0.603 41.258 40.800 -0.241 0.000 1.175 79 D HN 0.134 nan 8.370 nan 0.000 0.437 80 P HA 0.036 nan 4.420 nan 0.000 0.268 80 P C -0.189 176.442 177.300 -1.116 0.000 1.208 80 P CA -0.208 61.759 63.100 -1.887 0.000 0.777 80 P CB 0.148 31.099 31.700 -1.248 0.000 0.875 81 F N 1.202 120.596 119.950 -0.927 0.000 2.539 81 F HA 0.338 4.861 4.527 -0.007 0.000 0.340 81 F C 0.040 175.733 175.800 -0.178 0.000 1.185 81 F CA -1.262 56.539 58.000 -0.332 0.000 1.333 81 F CB -0.527 38.442 39.000 -0.053 0.000 1.152 81 F HN 0.152 nan 8.300 nan 0.000 0.602 82 V N 1.521 121.569 119.914 0.224 0.000 2.547 82 V HA 0.540 4.657 4.120 -0.006 0.000 0.299 82 V C -0.284 175.998 176.094 0.312 0.000 1.040 82 V CA -1.290 61.143 62.300 0.221 0.000 0.913 82 V CB 1.264 33.221 31.823 0.223 0.000 0.992 82 V HN 0.930 nan 8.190 nan 0.000 0.449 83 L N 4.105 125.482 121.223 0.257 0.000 2.380 83 L HA 0.730 5.067 4.340 -0.006 0.000 0.273 83 L C 0.556 177.413 176.870 -0.022 0.000 1.138 83 L CA 0.488 55.393 54.840 0.108 0.000 0.832 83 L CB 1.052 43.172 42.059 0.102 0.000 1.124 83 L HN 1.081 nan 8.230 nan 0.000 0.454 84 A N 3.493 126.197 122.820 -0.193 0.000 2.569 84 A HA 0.821 5.137 4.320 -0.006 0.000 0.290 84 A C -1.831 175.472 177.584 -0.467 0.000 1.136 84 A CA -0.448 51.458 52.037 -0.218 0.000 0.710 84 A CB 1.339 20.258 19.000 -0.134 0.000 1.303 84 A HN 0.538 nan 8.150 nan 0.000 0.413 85 Y N -0.360 119.953 120.300 0.022 0.000 2.553 85 Y HA 0.594 5.147 4.550 0.005 0.000 0.347 85 Y C -2.391 173.506 175.900 -0.004 0.000 1.019 85 Y CA -2.156 55.960 58.100 0.025 0.000 1.032 85 Y CB 2.716 41.196 38.460 0.033 0.000 1.284 85 Y HN 0.472 nan 8.280 nan 0.000 0.466 86 P HA 0.233 nan 4.420 nan 0.000 0.285 86 P C -1.039 176.302 177.300 0.068 0.000 1.259 86 P CA -0.379 62.760 63.100 0.065 0.000 0.794 86 P CB 1.416 33.134 31.700 0.031 0.000 0.940 87 M N 2.717 122.336 119.600 0.033 0.000 2.311 87 M HA 0.277 4.754 4.480 -0.006 0.000 0.325 87 M C -0.200 176.104 176.300 0.006 0.000 1.061 87 M CA -0.706 54.608 55.300 0.023 0.000 0.957 87 M CB 1.347 33.961 32.600 0.024 0.000 1.646 87 M HN 0.254 nan 8.290 nan 0.000 0.434 88 D N 6.456 126.858 120.400 0.004 0.000 2.472 88 D HA 0.043 4.680 4.640 -0.006 0.000 0.248 88 D C -1.865 174.433 176.300 -0.003 0.000 1.174 88 D CA -0.932 53.067 54.000 -0.002 0.000 0.883 88 D CB 1.313 42.112 40.800 -0.002 0.000 1.149 88 D HN 0.414 nan 8.370 nan 0.000 0.488 89 P HA -0.166 nan 4.420 nan 0.000 0.219 89 P C 1.091 178.388 177.300 -0.005 0.000 1.146 89 P CA 1.437 64.533 63.100 -0.007 0.000 0.808 89 P CB 0.188 31.881 31.700 -0.011 0.000 0.779 90 K N -1.544 118.854 120.400 -0.004 0.000 2.286 90 K HA 0.079 4.396 4.320 -0.006 0.000 0.203 90 K C 1.797 178.396 176.600 -0.002 0.000 1.078 90 K CA 1.679 57.964 56.287 -0.003 0.000 0.957 90 K CB -1.487 31.011 32.500 -0.004 0.000 1.018 90 K HN 0.121 nan 8.250 nan 0.000 0.484 91 T N -0.300 114.253 114.554 -0.002 0.000 2.995 91 T HA 0.048 4.395 4.350 -0.006 0.000 0.269 91 T C 0.596 175.295 174.700 -0.001 0.000 1.091 91 T CA 0.379 62.478 62.100 -0.002 0.000 1.128 91 T CB -0.231 68.636 68.868 -0.002 0.000 0.891 91 T HN 0.189 nan 8.240 nan 0.000 0.492 92 K N 0.067 120.468 120.400 0.000 0.000 3.281 92 K HA -0.108 4.209 4.320 -0.006 0.000 0.295 92 K C -0.265 176.336 176.600 0.002 0.000 1.233 92 K CA 0.426 56.715 56.287 0.003 0.000 0.866 92 K CB -2.779 29.724 32.500 0.004 0.000 1.265 92 K HN 0.499 nan 8.250 nan 0.000 0.482 93 V N 1.814 121.728 119.914 -0.001 0.000 2.427 93 V HA 0.112 4.228 4.120 -0.006 0.000 0.268 93 V C 0.828 176.919 176.094 -0.005 0.000 1.046 93 V CA -0.502 61.795 62.300 -0.006 0.000 0.970 93 V CB 1.423 33.241 31.823 -0.008 0.000 1.001 93 V HN 0.160 nan 8.190 nan 0.000 0.476 94 V N 6.501 126.408 119.914 -0.012 0.000 2.432 94 V HA 0.355 4.471 4.120 -0.006 0.000 0.271 94 V C 0.760 176.821 176.094 -0.054 0.000 1.046 94 V CA -0.436 61.856 62.300 -0.013 0.000 0.945 94 V CB 1.083 32.911 31.823 0.008 0.000 0.992 94 V HN 0.892 nan 8.190 nan 0.000 0.471 95 K N 4.420 124.807 120.400 -0.021 0.000 3.277 95 K HA 0.167 4.484 4.320 -0.006 0.000 0.280 95 K C 1.349 177.898 176.600 -0.085 0.000 1.182 95 K CA 0.710 56.983 56.287 -0.023 0.000 1.219 95 K CB -0.188 32.334 32.500 0.037 0.000 1.373 95 K HN 0.956 nan 8.250 nan 0.000 0.392 96 S N -2.122 113.391 115.700 -0.311 0.000 2.558 96 S HA 0.005 4.471 4.470 -0.006 0.000 0.217 96 S C 1.829 176.218 174.600 -0.352 0.000 0.975 96 S CA 0.101 57.850 58.200 -0.751 0.000 0.912 96 S CB 0.502 62.951 63.200 -1.251 0.000 0.776 96 S HN 0.416 nan 8.310 nan 0.000 0.526 97 G N 0.814 109.512 108.800 -0.169 0.000 2.712 97 G HA2 0.077 4.034 3.960 -0.006 0.000 0.212 97 G HA3 0.077 4.034 3.960 -0.006 0.000 0.212 97 G C 0.301 175.185 174.900 -0.027 0.000 1.142 97 G CA -0.049 45.001 45.100 -0.082 0.000 0.789 97 G HN 0.486 nan 8.290 nan 0.000 0.535 98 E N 0.617 120.814 120.200 -0.004 0.000 2.081 98 E HA 0.620 4.966 4.350 -0.006 0.000 0.276 98 E C 1.058 177.717 176.600 0.100 0.000 0.950 98 E CA -0.256 56.170 56.400 0.043 0.000 0.776 98 E CB 1.113 30.842 29.700 0.049 0.000 1.094 98 E HN -0.034 nan 8.360 nan 0.000 0.402 99 A N 5.426 128.301 122.820 0.092 0.000 2.067 99 A HA -0.100 4.217 4.320 -0.006 0.000 0.219 99 A C 1.545 179.190 177.584 0.102 0.000 1.158 99 A CA 0.956 53.071 52.037 0.130 0.000 0.661 99 A CB -0.206 18.846 19.000 0.088 0.000 0.801 99 A HN 0.615 nan 8.150 nan 0.000 0.452 100 K N 0.215 120.651 120.400 0.061 0.000 2.519 100 K HA -0.066 4.251 4.320 -0.006 0.000 0.196 100 K C 0.491 177.138 176.600 0.079 0.000 1.041 100 K CA 0.755 57.049 56.287 0.012 0.000 0.954 100 K CB -0.110 32.382 32.500 -0.014 0.000 0.774 100 K HN 0.390 nan 8.250 nan 0.000 0.480 101 N N 0.631 119.442 118.700 0.186 0.000 2.398 101 N HA -0.031 4.705 4.740 -0.006 0.000 0.188 101 N C -0.251 175.413 175.510 0.256 0.000 1.122 101 N CA 0.398 53.621 53.050 0.288 0.000 0.866 101 N CB 0.269 38.926 38.487 0.283 0.000 0.970 101 N HN 0.017 nan 8.380 nan 0.000 0.462 102 T N 2.057 116.702 114.554 0.153 0.000 2.829 102 T HA 0.168 4.515 4.350 -0.006 0.000 0.293 102 T C 0.571 175.233 174.700 -0.065 0.000 0.970 102 T CA 0.265 62.318 62.100 -0.077 0.000 1.168 102 T CB 0.432 69.276 68.868 -0.040 0.000 0.911 102 T HN 0.016 nan 8.240 nan 0.000 0.535 103 L N 3.629 124.759 121.223 -0.155 0.000 2.342 103 L HA 0.671 5.008 4.340 -0.006 0.000 0.271 103 L C -0.301 176.507 176.870 -0.103 0.000 1.008 103 L CA -1.470 53.341 54.840 -0.049 0.000 0.818 103 L CB 1.440 43.483 42.059 -0.027 0.000 1.296 103 L HN 0.514 nan 8.230 nan 0.000 0.427 104 L N 0.876 122.041 121.223 -0.098 0.000 2.317 104 L HA 0.849 5.185 4.340 -0.006 0.000 0.281 104 L C -0.642 176.226 176.870 -0.003 0.000 1.024 104 L CA -0.595 54.151 54.840 -0.157 0.000 0.810 104 L CB 1.607 43.270 42.059 -0.659 0.000 1.240 104 L HN 0.198 nan 8.230 nan 0.000 0.427 105 V N 2.153 122.115 119.914 0.079 0.000 2.531 105 V HA 0.945 5.062 4.120 -0.006 0.000 0.301 105 V C 0.086 176.270 176.094 0.151 0.000 1.034 105 V CA -0.160 62.196 62.300 0.094 0.000 0.865 105 V CB 1.185 33.012 31.823 0.007 0.000 0.995 105 V HN 1.181 nan 8.190 nan 0.000 0.424 106 A N 4.554 127.485 122.820 0.184 0.000 2.475 106 A HA 0.891 5.207 4.320 -0.006 0.000 0.301 106 A C -0.742 176.910 177.584 0.114 0.000 1.059 106 A CA -0.881 51.225 52.037 0.116 0.000 0.710 106 A CB 1.827 20.948 19.000 0.202 0.000 1.288 106 A HN 0.807 nan 8.150 nan 0.000 0.408 107 R N 1.435 121.904 120.500 -0.051 0.000 2.295 107 R HA 0.656 4.993 4.340 -0.006 0.000 0.324 107 R C -1.675 174.557 176.300 -0.114 0.000 0.968 107 R CA -0.206 55.898 56.100 0.005 0.000 0.837 107 R CB 0.474 30.764 30.300 -0.016 0.000 1.133 107 R HN 0.581 nan 8.270 nan 0.000 0.450 108 F N 0.982 120.981 119.950 0.081 0.000 2.497 108 F HA 0.212 4.735 4.527 -0.006 0.000 0.331 108 F C 0.705 176.539 175.800 0.056 0.000 1.060 108 F CA -0.642 57.412 58.000 0.089 0.000 0.989 108 F CB 1.019 40.077 39.000 0.097 0.000 1.245 108 F HN 0.424 nan 8.300 nan 0.000 0.486 109 D N 2.540 123.088 120.400 0.248 0.000 2.472 109 D HA 0.021 4.658 4.640 -0.006 0.000 0.248 109 D C -1.782 174.606 176.300 0.147 0.000 1.174 109 D CA -1.003 53.090 54.000 0.155 0.000 0.883 109 D CB 1.370 42.246 40.800 0.128 0.000 1.149 109 D HN 0.138 nan 8.370 nan 0.000 0.488 110 P HA -0.137 nan 4.420 nan 0.000 0.217 110 P C 0.440 177.765 177.300 0.041 0.000 1.148 110 P CA 1.173 64.313 63.100 0.066 0.000 0.828 110 P CB 0.295 32.021 31.700 0.043 0.000 0.783 111 E N -0.737 119.489 120.200 0.042 0.000 2.502 111 E HA -0.098 4.248 4.350 -0.006 0.000 0.194 111 E C 1.501 178.116 176.600 0.024 0.000 1.062 111 E CA 0.345 56.761 56.400 0.027 0.000 0.867 111 E CB -0.587 29.130 29.700 0.028 0.000 0.888 111 E HN 0.566 nan 8.360 nan 0.000 0.510 112 E N 0.412 120.632 120.200 0.035 0.000 2.479 112 E HA 0.029 4.376 4.350 -0.006 0.000 0.193 112 E C 0.016 176.557 176.600 -0.098 0.000 1.049 112 E CA -0.091 56.310 56.400 0.002 0.000 0.870 112 E CB 0.103 29.838 29.700 0.059 0.000 0.944 112 E HN 0.160 nan 8.360 nan 0.000 0.492 113 L N 1.962 123.134 121.223 -0.085 0.000 2.371 113 L HA 0.381 4.717 4.340 -0.006 0.000 0.272 113 L C 0.533 177.339 176.870 -0.107 0.000 1.124 113 L CA -0.746 54.004 54.840 -0.151 0.000 0.816 113 L CB 0.969 42.968 42.059 -0.099 0.000 1.129 113 L HN 0.065 nan 8.230 nan 0.000 0.448 114 A N 4.359 127.108 122.820 -0.119 0.000 2.483 114 A HA 0.252 4.569 4.320 -0.006 0.000 0.238 114 A C -1.473 176.110 177.584 -0.003 0.000 1.070 114 A CA -0.941 51.092 52.037 -0.008 0.000 0.770 114 A CB -0.138 18.912 19.000 0.083 0.000 1.008 114 A HN 0.645 nan 8.150 nan 0.000 0.497 115 P HA -0.217 nan 4.420 nan 0.000 0.216 115 P C 1.317 178.604 177.300 -0.021 0.000 1.157 115 P CA 1.803 64.898 63.100 -0.008 0.000 0.880 115 P CB 0.263 31.965 31.700 0.004 0.000 0.791 116 E N -0.437 119.773 120.200 0.016 0.000 2.106 116 E HA -0.121 4.226 4.350 -0.006 0.000 0.192 116 E C 1.803 178.432 176.600 0.048 0.000 0.984 116 E CA 1.032 57.456 56.400 0.039 0.000 0.806 116 E CB -1.112 28.645 29.700 0.095 0.000 0.750 116 E HN -0.057 nan 8.360 nan 0.000 0.458 117 V N 0.927 120.874 119.914 0.055 0.000 2.295 117 V HA -0.241 3.876 4.120 -0.006 0.000 0.246 117 V C 2.416 178.495 176.094 -0.026 0.000 1.049 117 V CA 1.852 64.187 62.300 0.058 0.000 1.024 117 V CB -1.091 30.751 31.823 0.032 0.000 0.648 117 V HN 0.438 nan 8.190 nan 0.000 0.447 118 A N -0.804 121.978 122.820 -0.063 0.000 2.019 118 A HA -0.273 4.044 4.320 -0.006 0.000 0.219 118 A C 2.151 179.640 177.584 -0.157 0.000 1.164 118 A CA 1.675 53.663 52.037 -0.081 0.000 0.644 118 A CB -0.511 18.453 19.000 -0.058 0.000 0.805 118 A HN 0.656 nan 8.150 nan 0.000 0.449 119 Q N -1.071 118.551 119.800 -0.296 0.000 2.291 119 Q HA -0.150 4.186 4.340 -0.006 0.000 0.206 119 Q C 0.566 176.177 176.000 -0.648 0.000 0.976 119 Q CA 1.234 56.728 55.803 -0.516 0.000 0.875 119 Q CB -0.100 28.163 28.738 -0.791 0.000 0.927 119 Q HN 0.855 nan 8.270 nan 0.000 0.450 120 H N -2.110 116.929 119.070 -0.051 0.000 2.785 120 H HA 0.468 5.020 4.556 -0.005 0.000 0.268 120 H C -0.162 175.116 175.328 -0.084 0.000 1.153 120 H CA 0.065 56.069 56.048 -0.074 0.000 1.111 120 H CB 0.487 30.191 29.762 -0.096 0.000 1.633 120 H HN 0.070 nan 8.280 nan 0.000 0.576 121 A N 1.145 123.952 122.820 -0.021 0.000 2.281 121 A HA 0.793 5.110 4.320 -0.006 0.000 0.329 121 A C -0.246 177.330 177.584 -0.013 0.000 1.122 121 A CA -0.302 51.727 52.037 -0.012 0.000 0.850 121 A CB 0.890 19.889 19.000 -0.001 0.000 1.207 121 A HN 0.284 nan 8.150 nan 0.000 0.495 122 A N 0.790 123.609 122.820 -0.002 0.000 2.409 122 A HA 0.627 4.944 4.320 -0.006 0.000 0.300 122 A C -0.150 177.440 177.584 0.009 0.000 1.273 122 A CA -0.339 51.695 52.037 -0.004 0.000 0.774 122 A CB -0.412 18.581 19.000 -0.013 0.000 1.144 122 A HN 1.076 nan 8.150 nan 0.000 0.472 123 E N 1.304 121.510 120.200 0.010 0.000 2.297 123 E HA -0.254 4.093 4.350 -0.006 0.000 0.228 123 E C 1.130 177.754 176.600 0.041 0.000 1.213 123 E CA 1.481 57.893 56.400 0.020 0.000 0.712 123 E CB -1.421 28.287 29.700 0.013 0.000 1.202 123 E HN 2.233 nan 8.360 nan 0.000 0.376 124 G N -1.812 107.022 108.800 0.056 0.000 2.225 124 G HA2 -0.358 3.599 3.960 -0.006 0.000 0.254 124 G HA3 -0.358 3.599 3.960 -0.006 0.000 0.254 124 G C 0.418 175.410 174.900 0.153 0.000 0.988 124 G CA 0.028 45.193 45.100 0.109 0.000 0.625 124 G HN 0.462 nan 8.290 nan 0.000 0.527 125 V N 2.390 122.363 119.914 0.097 0.000 2.455 125 V HA 0.508 4.624 4.120 -0.006 0.000 0.273 125 V C 1.023 177.173 176.094 0.094 0.000 1.045 125 V CA -0.020 62.341 62.300 0.101 0.000 0.976 125 V CB 1.184 33.032 31.823 0.041 0.000 0.993 125 V HN 1.040 nan 8.190 nan 0.000 0.475 126 V N 2.660 122.668 119.914 0.157 0.000 2.769 126 V HA 1.033 5.150 4.120 -0.006 0.000 0.312 126 V C 0.019 176.129 176.094 0.026 0.000 1.058 126 V CA -0.736 61.602 62.300 0.063 0.000 0.952 126 V CB 1.651 33.547 31.823 0.121 0.000 1.019 126 V HN 0.995 nan 8.190 nan 0.000 0.445 127 A N 2.810 125.544 122.820 -0.143 0.000 2.386 127 A HA 0.933 5.250 4.320 -0.006 0.000 0.311 127 A C -1.503 175.927 177.584 -0.258 0.000 1.068 127 A CA -0.636 51.342 52.037 -0.098 0.000 0.743 127 A CB 1.418 20.362 19.000 -0.093 0.000 1.258 127 A HN 0.934 nan 8.150 nan 0.000 0.429 128 Y N 0.062 120.370 120.300 0.013 0.000 2.576 128 Y HA 0.556 5.103 4.550 -0.006 0.000 0.346 128 Y C 0.894 176.829 175.900 0.058 0.000 1.018 128 Y CA -0.344 57.773 58.100 0.029 0.000 1.050 128 Y CB 2.115 40.531 38.460 -0.073 0.000 1.280 128 Y HN 0.725 nan 8.280 nan 0.000 0.474 129 S N 0.921 116.771 115.700 0.249 0.000 2.552 129 S HA 0.298 4.764 4.470 -0.006 0.000 0.289 129 S C 0.590 175.116 174.600 -0.125 0.000 1.304 129 S CA 0.152 58.326 58.200 -0.042 0.000 1.063 129 S CB 0.359 63.285 63.200 -0.457 0.000 0.848 129 S HN 0.806 nan 8.310 nan 0.000 0.499 130 A N 4.860 127.598 122.820 -0.137 0.000 2.507 130 A HA 0.445 4.761 4.320 -0.006 0.000 0.270 130 A C 0.016 177.518 177.584 -0.137 0.000 1.318 130 A CA -0.426 51.506 52.037 -0.176 0.000 0.924 130 A CB -0.009 18.903 19.000 -0.147 0.000 1.061 130 A HN 0.679 nan 8.150 nan 0.000 0.516 131 V N 0.436 120.258 119.914 -0.154 0.000 2.364 131 V HA 0.103 4.219 4.120 -0.006 0.000 0.272 131 V C 0.650 176.690 176.094 -0.090 0.000 1.036 131 V CA -1.039 61.202 62.300 -0.099 0.000 0.880 131 V CB 0.554 32.318 31.823 -0.099 0.000 0.991 131 V HN 0.479 nan 8.190 nan 0.000 0.460 132 C N 5.346 124.643 119.300 -0.005 0.000 2.596 132 C HA 0.103 4.560 4.460 -0.006 0.000 0.414 132 C C 2.229 177.275 174.990 0.094 0.000 1.396 132 C CA 0.657 59.731 59.018 0.093 0.000 1.698 132 C CB 0.187 28.047 27.740 0.202 0.000 2.572 132 C HN 1.094 nan 8.230 nan 0.000 0.604 133 T N 1.890 116.531 114.554 0.145 0.000 3.118 133 T HA -0.091 4.256 4.350 -0.006 0.000 0.260 133 T C 1.513 176.297 174.700 0.140 0.000 1.139 133 T CA 1.483 63.649 62.100 0.110 0.000 1.085 133 T CB -0.478 68.458 68.868 0.114 0.000 0.934 133 T HN 0.932 nan 8.240 nan 0.000 0.518 134 H N 1.418 120.543 119.070 0.092 0.000 2.290 134 H HA 0.197 4.750 4.556 -0.006 0.000 0.306 134 H C 0.975 176.327 175.328 0.040 0.000 1.049 134 H CA 1.122 57.202 56.048 0.052 0.000 1.288 134 H CB -0.085 29.713 29.762 0.060 0.000 1.406 134 H HN 0.343 nan 8.280 nan 0.000 0.515 135 L N 0.070 121.220 121.223 -0.122 0.000 3.267 135 L HA 0.250 4.587 4.340 -0.006 0.000 0.289 135 L C 1.034 177.906 176.870 0.004 0.000 1.260 135 L CA 0.427 55.179 54.840 -0.147 0.000 1.034 135 L CB 1.447 43.373 42.059 -0.221 0.000 1.413 135 L HN 0.791 nan 8.230 nan 0.000 0.594 136 G N -0.494 108.331 108.800 0.040 0.000 2.176 136 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.253 136 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.253 136 G C 0.487 175.416 174.900 0.048 0.000 0.979 136 G CA 0.052 45.171 45.100 0.031 0.000 0.641 136 G HN 0.359 nan 8.290 nan 0.000 0.530 137 c N 1.658 120.307 118.600 0.081 0.000 2.703 137 c HA 0.419 4.986 4.570 -0.006 0.000 0.411 137 c C 1.339 175.470 174.090 0.067 0.000 1.290 137 c CA -0.662 55.712 56.329 0.076 0.000 2.054 137 c CB -0.231 42.331 42.510 0.087 0.000 2.732 137 c HN 0.403 nan 8.230 nan 0.000 0.650 138 I N 3.070 123.678 120.570 0.063 0.000 2.533 138 I HA 0.061 4.228 4.170 -0.006 0.000 0.284 138 I C 0.424 176.590 176.117 0.081 0.000 1.109 138 I CA 0.026 61.359 61.300 0.056 0.000 1.412 138 I CB 0.233 38.274 38.000 0.068 0.000 1.396 138 I HN 0.332 nan 8.210 nan 0.000 0.543 139 V N 7.196 127.142 119.914 0.053 0.000 2.302 139 V HA 0.029 4.146 4.120 -0.006 0.000 0.244 139 V C 1.365 177.570 176.094 0.184 0.000 1.160 139 V CA 0.225 62.584 62.300 0.097 0.000 1.127 139 V CB -0.469 31.352 31.823 -0.004 0.000 1.253 139 V HN 0.955 nan 8.190 nan 0.000 0.496 140 S N 2.514 118.374 115.700 0.267 0.000 2.524 140 S HA 0.245 4.711 4.470 -0.006 0.000 0.215 140 S C 0.487 175.338 174.600 0.419 0.000 0.986 140 S CA -0.373 58.044 58.200 0.362 0.000 0.911 140 S CB 0.175 63.495 63.200 0.200 0.000 0.805 140 S HN 0.704 nan 8.310 nan 0.000 0.501 141 Q N 0.347 120.401 119.800 0.423 0.000 2.301 141 Q HA 0.415 4.752 4.340 -0.006 0.000 0.267 141 Q C -1.502 174.749 176.000 0.418 0.000 1.035 141 Q CA -0.790 55.183 55.803 0.283 0.000 0.856 141 Q CB 1.721 30.567 28.738 0.180 0.000 1.337 141 Q HN 0.619 nan 8.270 nan 0.000 0.450 142 W N 2.711 124.000 121.300 -0.019 0.000 2.520 142 W HA 0.517 5.174 4.660 -0.005 0.000 0.323 142 W C -1.567 174.983 176.519 0.050 0.000 1.062 142 W CA -0.792 56.559 57.345 0.010 0.000 1.215 142 W CB 1.209 30.542 29.460 -0.212 0.000 1.340 142 W HN 0.345 nan 8.180 nan 0.000 0.516 143 V N 7.360 127.010 119.914 -0.440 0.000 2.311 143 V HA 0.187 4.304 4.120 -0.006 0.000 0.275 143 V C 0.985 176.605 176.094 -0.790 0.000 1.022 143 V CA 0.071 62.112 62.300 -0.431 0.000 0.830 143 V CB 0.385 32.057 31.823 -0.251 0.000 1.012 143 V HN 0.805 nan 8.190 nan 0.000 0.452 144 A N 4.016 126.542 122.820 -0.490 0.000 1.897 144 A HA -0.116 4.200 4.320 -0.006 0.000 0.215 144 A C 1.900 179.367 177.584 -0.195 0.000 1.181 144 A CA 1.583 53.427 52.037 -0.321 0.000 0.620 144 A CB -0.273 18.743 19.000 0.027 0.000 0.821 144 A HN 0.883 nan 8.150 nan 0.000 0.443 145 D N -0.341 119.974 120.400 -0.141 0.000 2.264 145 D HA -0.130 4.506 4.640 -0.006 0.000 0.208 145 D C 1.179 177.425 176.300 -0.090 0.000 0.966 145 D CA 1.196 55.149 54.000 -0.078 0.000 0.864 145 D CB -0.344 40.427 40.800 -0.049 0.000 0.933 145 D HN 0.502 nan 8.370 nan 0.000 0.499 146 E N 0.141 120.242 120.200 -0.165 0.000 2.489 146 E HA 0.017 4.363 4.350 -0.006 0.000 0.204 146 E C -0.194 176.310 176.600 -0.160 0.000 1.006 146 E CA -0.101 56.225 56.400 -0.124 0.000 0.936 146 E CB 0.385 30.014 29.700 -0.118 0.000 1.002 146 E HN 0.418 nan 8.360 nan 0.000 0.488 147 E N 0.346 120.319 120.200 -0.378 0.000 2.252 147 E HA -0.204 4.143 4.350 -0.006 0.000 0.218 147 E C -0.460 175.892 176.600 -0.413 0.000 1.253 147 E CA 0.395 56.464 56.400 -0.553 0.000 0.705 147 E CB -1.289 28.510 29.700 0.165 0.000 1.172 147 E HN 0.229 nan 8.360 nan 0.000 0.369 148 A N 0.242 122.720 122.820 -0.570 0.000 2.413 148 A HA 0.847 5.164 4.320 -0.006 0.000 0.307 148 A C -0.290 177.309 177.584 0.024 0.000 1.087 148 A CA 0.008 51.968 52.037 -0.129 0.000 0.750 148 A CB 1.739 20.678 19.000 -0.102 0.000 1.296 148 A HN 0.411 nan 8.150 nan 0.000 0.423 149 A N 0.624 123.587 122.820 0.239 0.000 2.309 149 A HA 0.642 4.959 4.320 -0.006 0.000 0.298 149 A C -0.707 177.061 177.584 0.306 0.000 1.165 149 A CA -0.315 51.962 52.037 0.400 0.000 0.821 149 A CB 0.444 19.542 19.000 0.164 0.000 1.102 149 A HN 1.653 nan 8.150 nan 0.000 0.500 150 L N 3.064 124.473 121.223 0.309 0.000 2.341 150 L HA 0.588 4.925 4.340 -0.006 0.000 0.278 150 L C -0.467 176.535 176.870 0.220 0.000 1.005 150 L CA -0.387 54.572 54.840 0.198 0.000 0.818 150 L CB 1.380 43.517 42.059 0.129 0.000 1.259 150 L HN 0.749 nan 8.230 nan 0.000 0.418 151 C N 7.853 127.268 119.300 0.191 0.000 2.415 151 C HA 0.529 4.985 4.460 -0.006 0.000 0.369 151 C C -1.009 174.038 174.990 0.095 0.000 1.279 151 C CA -1.317 57.800 59.018 0.166 0.000 1.886 151 C CB 0.553 28.415 27.740 0.204 0.000 2.468 151 C HN 0.839 nan 8.230 nan 0.000 0.553 152 P HA 0.033 nan 4.420 nan 0.000 0.236 152 P C 1.366 178.641 177.300 -0.042 0.000 1.177 152 P CA 0.897 64.013 63.100 0.027 0.000 0.773 152 P CB -0.119 31.601 31.700 0.034 0.000 0.878 153 c N -0.744 117.812 118.600 -0.072 0.000 2.453 153 c HA -0.052 4.515 4.570 -0.006 0.000 0.277 153 c C 1.748 175.473 174.090 -0.609 0.000 1.262 153 c CA 1.154 57.298 56.329 -0.308 0.000 1.718 153 c CB -1.908 40.460 42.510 -0.238 0.000 2.031 153 c HN 0.400 nan 8.230 nan 0.000 0.480 154 H N -1.904 117.198 119.070 0.054 0.000 3.124 154 H HA 0.371 4.924 4.556 -0.006 0.000 0.250 154 H C 1.179 176.474 175.328 -0.055 0.000 1.184 154 H CA 0.593 56.637 56.048 -0.007 0.000 1.013 154 H CB -0.075 29.660 29.762 -0.046 0.000 1.891 154 H HN 0.370 nan 8.280 nan 0.000 0.687 155 G N 0.746 109.568 108.800 0.036 0.000 2.132 155 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.234 155 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.234 155 G C 0.735 175.608 174.900 -0.046 0.000 0.989 155 G CA -0.145 44.953 45.100 -0.003 0.000 0.676 155 G HN 0.737 nan 8.290 nan 0.000 0.522 156 G N -0.763 108.009 108.800 -0.047 0.000 2.305 156 G HA2 0.526 4.483 3.960 -0.006 0.000 0.243 156 G HA3 0.526 4.483 3.960 -0.006 0.000 0.243 156 G C -0.032 174.736 174.900 -0.221 0.000 1.288 156 G CA 0.588 45.579 45.100 -0.182 0.000 0.901 156 G HN 1.101 nan 8.290 nan 0.000 0.516 157 V N 3.346 123.040 119.914 -0.367 0.000 2.588 157 V HA 0.384 4.501 4.120 -0.006 0.000 0.304 157 V C -1.115 174.744 176.094 -0.391 0.000 1.042 157 V CA -0.770 61.388 62.300 -0.237 0.000 0.877 157 V CB 1.593 33.337 31.823 -0.131 0.000 0.996 157 V HN 0.675 nan 8.190 nan 0.000 0.425 158 Y N 1.678 121.944 120.300 -0.058 0.000 2.328 158 Y HA 0.380 4.927 4.550 -0.004 0.000 0.333 158 Y C 0.357 176.192 175.900 -0.108 0.000 0.958 158 Y CA -0.848 57.191 58.100 -0.102 0.000 1.167 158 Y CB 1.383 39.746 38.460 -0.162 0.000 1.151 158 Y HN 0.561 nan 8.280 nan 0.000 0.470 159 D N 4.075 124.497 120.400 0.036 0.000 2.441 159 D HA 0.025 4.662 4.640 -0.006 0.000 0.243 159 D C 0.874 177.154 176.300 -0.032 0.000 1.257 159 D CA 0.301 54.319 54.000 0.029 0.000 1.027 159 D CB 0.502 41.348 40.800 0.078 0.000 1.084 159 D HN 0.487 nan 8.370 nan 0.000 0.514 160 L N 3.800 124.985 121.223 -0.062 0.000 2.021 160 L HA -0.224 4.113 4.340 -0.006 0.000 0.215 160 L C 2.549 179.262 176.870 -0.261 0.000 1.074 160 L CA 1.726 56.470 54.840 -0.160 0.000 0.760 160 L CB -0.837 41.324 42.059 0.169 0.000 0.889 160 L HN 0.528 nan 8.230 nan 0.000 0.433 161 R N -1.037 119.169 120.500 -0.489 0.000 2.148 161 R HA -0.128 4.208 4.340 -0.006 0.000 0.227 161 R C 0.538 176.574 176.300 -0.440 0.000 1.103 161 R CA 1.412 57.114 56.100 -0.665 0.000 0.983 161 R CB -0.693 29.180 30.300 -0.712 0.000 0.874 161 R HN 0.415 nan 8.270 nan 0.000 0.451 162 H N 0.093 119.110 119.070 -0.088 0.000 2.540 162 H HA 0.320 4.873 4.556 -0.005 0.000 0.264 162 H C 0.251 175.589 175.328 0.017 0.000 1.427 162 H CA 0.181 56.214 56.048 -0.025 0.000 1.103 162 H CB 0.894 30.642 29.762 -0.024 0.000 1.572 162 H HN 0.555 nan 8.280 nan 0.000 0.511 163 G N 0.965 109.856 108.800 0.153 0.000 2.225 163 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.267 163 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.267 163 G C 0.865 175.832 174.900 0.112 0.000 1.024 163 G CA 0.189 45.430 45.100 0.234 0.000 0.784 163 G HN 1.143 nan 8.290 nan 0.000 0.507 164 A N -1.790 120.960 122.820 -0.116 0.000 2.905 164 A HA -0.206 4.111 4.320 -0.006 0.000 0.260 164 A C 0.905 178.539 177.584 0.083 0.000 1.398 164 A CA 2.423 54.339 52.037 -0.203 0.000 0.840 164 A CB -1.821 16.859 19.000 -0.534 0.000 1.059 164 A HN 2.229 nan 8.150 nan 0.000 0.647 165 Q N 0.163 120.001 119.800 0.063 0.000 2.315 165 Q HA 0.336 4.672 4.340 -0.006 0.000 0.289 165 Q C 0.077 176.073 176.000 -0.008 0.000 1.044 165 Q CA 0.337 56.168 55.803 0.046 0.000 0.920 165 Q CB 0.530 29.287 28.738 0.031 0.000 1.214 165 Q HN 0.703 nan 8.270 nan 0.000 0.392 166 V N 7.594 127.472 119.914 -0.059 0.000 2.446 166 V HA -0.030 4.087 4.120 -0.006 0.000 0.276 166 V C 1.031 177.031 176.094 -0.157 0.000 1.030 166 V CA 0.517 62.694 62.300 -0.205 0.000 1.033 166 V CB -0.138 31.559 31.823 -0.210 0.000 0.993 166 V HN 0.815 nan 8.190 nan 0.000 0.477 167 I N 1.965 122.431 120.570 -0.174 0.000 4.082 167 I HA 0.766 4.933 4.170 -0.006 0.000 0.337 167 I C 0.577 176.618 176.117 -0.126 0.000 1.352 167 I CA 0.069 61.295 61.300 -0.122 0.000 1.097 167 I CB 0.431 38.380 38.000 -0.086 0.000 1.048 167 I HN 0.535 nan 8.210 nan 0.000 0.393 168 A N 0.544 123.264 122.820 -0.167 0.000 2.601 168 A HA 0.756 5.072 4.320 -0.006 0.000 0.291 168 A C 0.093 177.569 177.584 -0.179 0.000 1.075 168 A CA -0.143 51.809 52.037 -0.143 0.000 0.671 168 A CB 0.398 19.332 19.000 -0.110 0.000 1.277 168 A HN 0.997 nan 8.150 nan 0.000 0.417 169 G N -0.079 108.634 108.800 -0.145 0.000 2.750 169 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.228 169 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.228 169 G C -1.680 173.096 174.900 -0.207 0.000 1.367 169 G CA 0.170 45.170 45.100 -0.166 0.000 0.871 169 G HN 1.100 nan 8.290 nan 0.000 0.560 170 P HA 0.241 nan 4.420 nan 0.000 0.261 170 P C -2.164 175.024 177.300 -0.187 0.000 1.268 170 P CA -0.291 62.620 63.100 -0.317 0.000 0.833 170 P CB -0.154 31.175 31.700 -0.618 0.000 1.231 171 P HA -0.000 nan 4.420 nan 0.000 0.262 171 P C -1.528 175.785 177.300 0.022 0.000 1.182 171 P CA -0.495 62.624 63.100 0.032 0.000 0.761 171 P CB -0.294 31.404 31.700 -0.002 0.000 0.795 172 P HA -0.090 nan 4.420 nan 0.000 0.226 172 P C 0.021 177.347 177.300 0.043 0.000 1.153 172 P CA 1.343 64.471 63.100 0.046 0.000 0.777 172 P CB 0.388 32.120 31.700 0.054 0.000 0.794 173 R N -2.737 117.808 120.500 0.075 0.000 2.728 173 R HA 0.488 4.825 4.340 -0.006 0.000 0.274 173 R C -3.517 172.884 176.300 0.167 0.000 1.032 173 R CA -1.929 54.221 56.100 0.084 0.000 0.866 173 R CB -0.206 30.130 30.300 0.061 0.000 1.263 173 R HN -0.336 nan 8.270 nan 0.000 0.475 174 P HA -0.018 nan 4.420 nan 0.000 0.267 174 P C -0.074 177.283 177.300 0.095 0.000 1.200 174 P CA -0.444 62.779 63.100 0.206 0.000 0.772 174 P CB 0.510 32.287 31.700 0.129 0.000 0.855 175 V N 1.127 120.974 119.914 -0.112 0.000 2.740 175 V HA 0.272 4.389 4.120 -0.006 0.000 0.303 175 V C -2.019 174.091 176.094 0.028 0.000 1.054 175 V CA -1.544 60.634 62.300 -0.203 0.000 1.106 175 V CB -0.367 31.158 31.823 -0.496 0.000 0.957 175 V HN 0.463 nan 8.190 nan 0.000 0.486 176 P HA 0.245 nan 4.420 nan 0.000 0.278 176 P C -0.880 176.586 177.300 0.277 0.000 1.238 176 P CA -0.391 62.796 63.100 0.145 0.000 0.794 176 P CB 1.043 32.777 31.700 0.058 0.000 0.955 177 Q N 1.415 121.297 119.800 0.137 0.000 2.299 177 Q HA 0.377 4.713 4.340 -0.006 0.000 0.246 177 Q C -1.143 174.797 176.000 -0.099 0.000 0.935 177 Q CA -0.703 54.955 55.803 -0.243 0.000 0.887 177 Q CB 0.693 29.176 28.738 -0.425 0.000 1.223 177 Q HN 0.345 nan 8.270 nan 0.000 0.439 178 L N 6.090 127.195 121.223 -0.197 0.000 2.287 178 L HA 0.517 4.854 4.340 -0.006 0.000 0.287 178 L C -2.465 174.259 176.870 -0.242 0.000 1.022 178 L CA -2.039 52.631 54.840 -0.283 0.000 0.814 178 L CB 1.452 43.250 42.059 -0.435 0.000 1.217 178 L HN 0.568 nan 8.230 nan 0.000 0.420 179 P HA 0.149 nan 4.420 nan 0.000 0.267 179 P C -1.277 175.963 177.300 -0.100 0.000 1.205 179 P CA -0.044 63.000 63.100 -0.093 0.000 0.765 179 P CB 0.779 32.449 31.700 -0.051 0.000 0.828 180 V N 1.530 121.405 119.914 -0.064 0.000 2.914 180 V HA 0.869 4.986 4.120 -0.006 0.000 0.314 180 V C -0.336 175.733 176.094 -0.042 0.000 1.084 180 V CA -1.047 61.212 62.300 -0.068 0.000 0.963 180 V CB 2.399 34.179 31.823 -0.070 0.000 1.025 180 V HN 0.654 nan 8.190 nan 0.000 0.432 181 R N 1.189 121.663 120.500 -0.043 0.000 2.817 181 R HA 0.899 5.235 4.340 -0.006 0.000 0.268 181 R C -1.977 174.304 176.300 -0.032 0.000 1.027 181 R CA -0.855 55.226 56.100 -0.032 0.000 0.928 181 R CB 2.077 32.360 30.300 -0.028 0.000 1.228 181 R HN 0.509 nan 8.270 nan 0.000 0.469 182 V N 0.929 120.829 119.914 -0.024 0.000 2.435 182 V HA 0.372 4.489 4.120 -0.006 0.000 0.290 182 V C -0.704 175.378 176.094 -0.020 0.000 1.030 182 V CA -0.499 61.788 62.300 -0.022 0.000 0.881 182 V CB 1.300 33.113 31.823 -0.016 0.000 0.983 182 V HN 0.851 nan 8.190 nan 0.000 0.445 183 E N 3.344 123.531 120.200 -0.020 0.000 2.255 183 E HA 0.359 4.705 4.350 -0.006 0.000 0.256 183 E C -0.471 176.121 176.600 -0.013 0.000 0.887 183 E CA -0.353 56.037 56.400 -0.017 0.000 0.782 183 E CB 0.836 30.524 29.700 -0.020 0.000 1.214 183 E HN 0.654 nan 8.360 nan 0.000 0.417 184 D N 4.107 124.501 120.400 -0.010 0.000 2.751 184 D HA -0.234 4.402 4.640 -0.006 0.000 0.233 184 D C 0.760 177.057 176.300 -0.005 0.000 1.149 184 D CA 1.610 55.606 54.000 -0.006 0.000 0.682 184 D CB -1.221 39.576 40.800 -0.005 0.000 1.068 184 D HN 1.004 nan 8.370 nan 0.000 0.429 185 G N -2.149 106.647 108.800 -0.007 0.000 2.205 185 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.261 185 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.261 185 G C 0.391 175.286 174.900 -0.008 0.000 0.980 185 G CA 0.368 45.465 45.100 -0.005 0.000 0.632 185 G HN 0.591 nan 8.290 nan 0.000 0.533 186 V N 2.520 122.426 119.914 -0.014 0.000 2.472 186 V HA 0.547 4.664 4.120 -0.006 0.000 0.290 186 V C 0.883 176.955 176.094 -0.037 0.000 1.037 186 V CA -1.191 61.094 62.300 -0.025 0.000 0.908 186 V CB 1.742 33.552 31.823 -0.021 0.000 0.985 186 V HN 0.218 nan 8.190 nan 0.000 0.454 187 L N 5.219 126.409 121.223 -0.055 0.000 2.455 187 L HA 0.359 4.696 4.340 -0.006 0.000 0.272 187 L C 0.003 176.833 176.870 -0.067 0.000 1.174 187 L CA 0.768 55.570 54.840 -0.064 0.000 0.869 187 L CB 1.001 43.010 42.059 -0.085 0.000 1.130 187 L HN 0.423 nan 8.230 nan 0.000 0.474 188 V N 2.417 122.294 119.914 -0.062 0.000 2.962 188 V HA 0.589 4.705 4.120 -0.006 0.000 0.313 188 V C 0.174 176.221 176.094 -0.079 0.000 1.099 188 V CA -1.214 61.048 62.300 -0.063 0.000 0.971 188 V CB 2.081 33.875 31.823 -0.048 0.000 1.028 188 V HN 0.891 nan 8.190 nan 0.000 0.430 189 A N 2.295 125.058 122.820 -0.094 0.000 2.491 189 A HA 0.574 4.891 4.320 -0.006 0.000 0.261 189 A C 1.080 178.605 177.584 -0.099 0.000 1.101 189 A CA 0.579 52.541 52.037 -0.126 0.000 0.772 189 A CB 0.444 19.348 19.000 -0.160 0.000 1.043 189 A HN 1.444 nan 8.150 nan 0.000 0.501 190 A N 2.485 125.247 122.820 -0.096 0.000 2.169 190 A HA 0.547 4.863 4.320 -0.006 0.000 0.210 190 A C 1.127 178.671 177.584 -0.068 0.000 1.168 190 A CA 1.214 53.212 52.037 -0.065 0.000 0.813 190 A CB -0.119 18.855 19.000 -0.043 0.000 0.861 190 A HN 1.708 nan 8.150 nan 0.000 0.481 191 G N -1.204 107.533 108.800 -0.105 0.000 2.650 191 G HA2 0.488 4.445 3.960 -0.006 0.000 0.310 191 G HA3 0.488 4.445 3.960 -0.006 0.000 0.310 191 G C -1.345 173.455 174.900 -0.166 0.000 1.270 191 G CA -0.544 44.492 45.100 -0.107 0.000 0.810 191 G HN 0.145 nan 8.290 nan 0.000 0.493 192 E N -0.717 119.397 120.200 -0.143 0.000 2.280 192 E HA 0.480 4.826 4.350 -0.006 0.000 0.264 192 E C -0.609 175.889 176.600 -0.170 0.000 1.064 192 E CA -0.556 55.750 56.400 -0.157 0.000 0.900 192 E CB 1.098 30.768 29.700 -0.049 0.000 1.123 192 E HN 0.227 nan 8.360 nan 0.000 0.418 193 F N 1.375 121.285 119.950 -0.067 0.000 2.629 193 F HA -0.110 4.412 4.527 -0.008 0.000 0.369 193 F C 1.406 177.153 175.800 -0.088 0.000 1.125 193 F CA 0.562 58.515 58.000 -0.078 0.000 1.330 193 F CB 0.199 39.169 39.000 -0.050 0.000 1.071 193 F HN 0.421 nan 8.300 nan 0.000 0.595 194 L N 1.818 123.095 121.223 0.089 0.000 2.270 194 L HA 0.141 4.477 4.340 -0.006 0.000 0.210 194 L C 1.411 178.295 176.870 0.023 0.000 1.104 194 L CA 0.719 55.550 54.840 -0.014 0.000 0.804 194 L CB -0.671 41.313 42.059 -0.124 0.000 0.937 194 L HN 0.736 nan 8.230 nan 0.000 0.450 195 G N -0.906 107.926 108.800 0.053 0.000 3.108 195 G HA2 0.506 4.463 3.960 -0.006 0.000 0.268 195 G HA3 0.506 4.463 3.960 -0.006 0.000 0.268 195 G C -2.632 172.279 174.900 0.018 0.000 1.361 195 G CA -0.863 44.256 45.100 0.031 0.000 1.047 195 G HN -0.215 nan 8.290 nan 0.000 0.540 196 P HA 0.238 nan 4.420 nan 0.000 0.269 196 P C -0.451 176.789 177.300 -0.100 0.000 1.209 196 P CA -0.127 62.952 63.100 -0.035 0.000 0.776 196 P CB 1.392 33.078 31.700 -0.022 0.000 0.876 197 V N 2.494 122.311 119.914 -0.161 0.000 2.432 197 V HA 0.544 4.661 4.120 -0.006 0.000 0.275 197 V C 1.146 177.148 176.094 -0.153 0.000 1.043 197 V CA 1.112 63.257 62.300 -0.259 0.000 0.925 197 V CB 0.031 31.598 31.823 -0.426 0.000 0.985 197 V HN 1.171 nan 8.190 nan 0.000 0.466 198 G N 4.392 113.111 108.800 -0.134 0.000 2.499 198 G HA2 -0.157 3.800 3.960 -0.006 0.000 0.232 198 G HA3 -0.157 3.800 3.960 -0.006 0.000 0.232 198 G C -0.346 174.530 174.900 -0.040 0.000 1.251 198 G CA -0.368 44.684 45.100 -0.080 0.000 0.917 198 G HN 0.891 nan 8.290 nan 0.000 0.580 199 V N 2.036 121.933 119.914 -0.029 0.000 2.530 199 V HA 0.408 4.525 4.120 -0.006 0.000 0.282 199 V C 1.082 177.163 176.094 -0.022 0.000 1.048 199 V CA 0.431 62.718 62.300 -0.022 0.000 0.997 199 V CB 1.457 33.261 31.823 -0.032 0.000 0.987 199 V HN 0.805 nan 8.190 nan 0.000 0.477 200 Q N 3.083 122.873 119.800 -0.016 0.000 2.289 200 Q HA 0.456 4.792 4.340 -0.006 0.000 0.273 200 Q C 0.033 176.025 176.000 -0.015 0.000 1.029 200 Q CA -0.152 55.643 55.803 -0.013 0.000 0.896 200 Q CB 0.893 29.628 28.738 -0.006 0.000 1.182 200 Q HN 0.923 nan 8.270 nan 0.000 0.385 201 A N 0.000 122.812 122.820 -0.013 0.000 2.254 201 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 201 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 201 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486