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 3m9b_1_A DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.589 174.600 -0.018 0.000 1.055 52 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 52 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 53 A N 1.610 124.423 122.820 -0.011 0.000 2.085 53 A HA 0.285 4.605 4.320 0.001 0.000 0.208 53 A C 1.885 179.454 177.584 -0.024 0.000 1.191 53 A CA 0.444 52.457 52.037 -0.040 0.000 0.799 53 A CB -0.187 18.804 19.000 -0.015 0.000 0.877 53 A HN 0.205 nan 8.150 nan 0.000 0.473 54 R N 0.773 121.310 120.500 0.063 0.000 2.092 54 R HA -0.136 4.204 4.340 0.001 0.000 0.231 54 R C 1.068 177.406 176.300 0.064 0.000 1.119 54 R CA 1.660 57.838 56.100 0.130 0.000 0.970 54 R CB -0.631 29.725 30.300 0.093 0.000 0.864 54 R HN 0.485 nan 8.270 nan 0.000 0.440 55 D N 0.478 120.888 120.400 0.017 0.000 2.149 55 D HA -0.210 4.431 4.640 0.001 0.000 0.194 55 D C 1.729 178.017 176.300 -0.020 0.000 1.001 55 D CA 1.560 55.560 54.000 0.002 0.000 0.849 55 D CB -0.023 40.772 40.800 -0.008 0.000 0.939 55 D HN 0.240 nan 8.370 nan 0.000 0.449 56 I N 0.490 121.013 120.570 -0.079 0.000 3.251 56 I HA -0.117 4.053 4.170 0.001 0.000 0.277 56 I C 2.026 178.051 176.117 -0.154 0.000 1.268 56 I CA 0.553 61.778 61.300 -0.124 0.000 1.449 56 I CB -0.110 37.793 38.000 -0.161 0.000 1.083 56 I HN 0.048 nan 8.210 nan 0.000 0.464 57 H N -0.222 118.848 119.070 -0.000 0.000 2.294 57 H HA -0.054 4.502 4.556 0.001 0.000 0.306 57 H C 2.001 177.329 175.328 -0.000 0.000 1.065 57 H CA 1.245 57.292 56.048 -0.000 0.000 1.343 57 H CB -0.353 29.409 29.762 -0.000 0.000 1.396 57 H HN 0.338 nan 8.280 nan 0.000 0.506 58 Q N 0.717 120.596 119.800 0.131 0.000 2.028 58 Q HA -0.201 4.139 4.340 0.001 0.000 0.213 58 Q C 2.468 178.495 176.000 0.044 0.000 1.017 58 Q CA 2.204 58.047 55.803 0.068 0.000 0.875 58 Q CB -0.191 28.575 28.738 0.046 0.000 0.962 58 Q HN 0.335 nan 8.270 nan 0.000 0.413 59 L N 0.022 121.261 121.223 0.026 0.000 1.955 59 L HA -0.232 4.108 4.340 0.001 0.000 0.213 59 L C 2.339 179.220 176.870 0.018 0.000 1.072 59 L CA 1.732 56.580 54.840 0.013 0.000 0.755 59 L CB -0.656 41.402 42.059 -0.001 0.000 0.888 59 L HN 0.336 nan 8.230 nan 0.000 0.432 60 E N -0.447 119.764 120.200 0.018 0.000 2.448 60 E HA -0.216 4.134 4.350 0.001 0.000 0.203 60 E C 1.761 178.384 176.600 0.038 0.000 1.046 60 E CA 0.815 57.230 56.400 0.025 0.000 0.871 60 E CB 0.005 29.723 29.700 0.028 0.000 0.790 60 E HN 0.513 nan 8.360 nan 0.000 0.545 61 A N -0.223 122.623 122.820 0.044 0.000 2.167 61 A HA 0.122 4.443 4.320 0.001 0.000 0.208 61 A C 1.852 179.451 177.584 0.024 0.000 1.198 61 A CA -0.086 51.973 52.037 0.038 0.000 0.863 61 A CB 0.230 19.257 19.000 0.046 0.000 0.904 61 A HN -0.004 nan 8.150 nan 0.000 0.484 62 R N -0.029 120.483 120.500 0.021 0.000 2.062 62 R HA 0.069 4.409 4.340 0.001 0.000 0.229 62 R C 1.799 178.106 176.300 0.011 0.000 1.128 62 R CA 1.291 57.399 56.100 0.014 0.000 0.960 62 R CB -0.303 30.004 30.300 0.012 0.000 0.855 62 R HN 0.515 nan 8.270 nan 0.000 0.432 63 I N 1.308 121.884 120.570 0.011 0.000 2.052 63 I HA -0.351 3.820 4.170 0.001 0.000 0.235 63 I C 1.534 177.656 176.117 0.009 0.000 1.046 63 I CA 1.627 62.932 61.300 0.009 0.000 1.308 63 I CB -0.520 37.484 38.000 0.007 0.000 1.031 63 I HN 0.201 nan 8.210 nan 0.000 0.395 64 D N 0.142 120.549 120.400 0.012 0.000 2.322 64 D HA -0.185 4.455 4.640 0.001 0.000 0.210 64 D C 2.133 178.438 176.300 0.009 0.000 0.983 64 D CA 1.442 55.449 54.000 0.011 0.000 0.902 64 D CB -0.148 40.662 40.800 0.016 0.000 0.905 64 D HN 0.270 nan 8.370 nan 0.000 0.483 65 S N -1.220 114.485 115.700 0.009 0.000 2.468 65 S HA 0.089 4.559 4.470 0.001 0.000 0.226 65 S C 1.891 176.494 174.600 0.005 0.000 1.051 65 S CA -0.158 58.046 58.200 0.007 0.000 0.943 65 S CB 0.054 63.259 63.200 0.007 0.000 0.810 65 S HN 0.135 nan 8.310 nan 0.000 0.509 66 L N 1.566 122.792 121.223 0.005 0.000 2.007 66 L HA 0.114 4.454 4.340 0.001 0.000 0.205 66 L C 2.946 179.818 176.870 0.004 0.000 1.073 66 L CA 1.238 56.080 54.840 0.004 0.000 0.744 66 L CB -0.793 41.268 42.059 0.004 0.000 0.898 66 L HN 0.411 nan 8.230 nan 0.000 0.435 67 A N -0.229 122.593 122.820 0.004 0.000 2.245 67 A HA -0.051 4.269 4.320 0.001 0.000 0.217 67 A C 1.928 179.514 177.584 0.003 0.000 1.171 67 A CA 1.648 53.687 52.037 0.003 0.000 0.688 67 A CB -0.548 18.454 19.000 0.004 0.000 0.781 67 A HN 0.468 nan 8.150 nan 0.000 0.479 68 A N -1.705 121.117 122.820 0.003 0.000 2.508 68 A HA 0.358 4.678 4.320 0.001 0.000 0.250 68 A C 1.757 179.343 177.584 0.002 0.000 1.208 68 A CA 0.414 52.453 52.037 0.003 0.000 0.960 68 A CB -0.053 18.949 19.000 0.003 0.000 1.099 68 A HN 0.429 nan 8.150 nan 0.000 0.542 69 R N 0.008 120.509 120.500 0.002 0.000 2.112 69 R HA 0.001 4.341 4.340 0.001 0.000 0.216 69 R C 1.737 178.038 176.300 0.002 0.000 1.080 69 R CA 1.209 57.310 56.100 0.002 0.000 0.996 69 R CB -0.196 30.105 30.300 0.002 0.000 0.902 69 R HN 0.502 nan 8.270 nan 0.000 0.449 70 N N -0.347 118.354 118.700 0.002 0.000 2.272 70 N HA -0.132 4.608 4.740 0.001 0.000 0.185 70 N C 1.312 176.823 175.510 0.001 0.000 1.014 70 N CA 1.456 54.507 53.050 0.001 0.000 0.870 70 N CB 0.051 38.539 38.487 0.001 0.000 0.975 70 N HN 0.021 nan 8.380 nan 0.000 0.433 71 S N -1.118 114.583 115.700 0.001 0.000 2.524 71 S HA 0.169 4.639 4.470 0.001 0.000 0.215 71 S C 1.461 176.061 174.600 0.001 0.000 0.986 71 S CA -0.107 58.094 58.200 0.001 0.000 0.911 71 S CB -0.036 63.165 63.200 0.001 0.000 0.805 71 S HN 0.293 nan 8.310 nan 0.000 0.501 72 K N 0.558 120.958 120.400 0.001 0.000 2.243 72 K HA 0.183 4.503 4.320 0.001 0.000 0.201 72 K C 1.640 178.241 176.600 0.000 0.000 1.051 72 K CA 0.543 56.831 56.287 0.001 0.000 0.970 72 K CB 0.015 32.515 32.500 0.001 0.000 0.755 72 K HN 0.338 nan 8.250 nan 0.000 0.465 73 L N 0.321 121.544 121.223 0.000 0.000 2.049 73 L HA -0.126 4.214 4.340 0.001 0.000 0.203 73 L C 2.442 179.312 176.870 0.000 0.000 1.074 73 L CA 0.459 55.299 54.840 0.000 0.000 0.749 73 L CB -0.408 41.652 42.059 0.000 0.000 0.907 73 L HN 0.164 nan 8.230 nan 0.000 0.439 74 M N 0.102 119.702 119.600 0.000 0.000 2.186 74 M HA -0.363 4.117 4.480 0.001 0.000 0.249 74 M C 2.199 178.499 176.300 -0.000 0.000 1.081 74 M CA 1.947 57.247 55.300 0.000 0.000 1.072 74 M CB -0.964 31.637 32.600 0.000 0.000 1.318 74 M HN 0.336 nan 8.290 nan 0.000 0.405 75 E N -1.291 118.909 120.200 0.000 0.000 2.076 75 E HA -0.125 4.225 4.350 0.001 0.000 0.190 75 E C 1.662 178.262 176.600 -0.000 0.000 0.979 75 E CA 1.675 58.075 56.400 -0.000 0.000 0.807 75 E CB 0.096 29.796 29.700 0.000 0.000 0.761 75 E HN 0.667 nan 8.360 nan 0.000 0.454 76 T N 0.403 114.957 114.554 -0.000 0.000 2.951 76 T HA -0.086 4.264 4.350 0.001 0.000 0.268 76 T C 1.910 176.610 174.700 -0.000 0.000 1.073 76 T CA 0.357 62.457 62.100 -0.000 0.000 1.134 76 T CB -0.093 68.775 68.868 -0.000 0.000 0.884 76 T HN 0.093 nan 8.240 nan 0.000 0.479 77 L N 0.959 122.182 121.223 -0.000 0.000 2.217 77 L HA 0.181 4.522 4.340 0.001 0.000 0.211 77 L C 2.275 179.145 176.870 -0.001 0.000 1.107 77 L CA 1.638 56.478 54.840 -0.001 0.000 0.783 77 L CB -0.813 41.246 42.059 -0.000 0.000 0.919 77 L HN 0.306 nan 8.230 nan 0.000 0.442 78 K N -0.057 120.342 120.400 -0.001 0.000 2.025 78 K HA -0.205 4.115 4.320 0.001 0.000 0.207 78 K C 1.855 178.455 176.600 -0.001 0.000 1.049 78 K CA 1.251 57.537 56.287 -0.001 0.000 0.933 78 K CB -0.066 32.434 32.500 -0.001 0.000 0.714 78 K HN 0.216 nan 8.250 nan 0.000 0.438 79 E N -0.194 120.006 120.200 -0.001 0.000 2.478 79 E HA -0.103 4.247 4.350 0.001 0.000 0.198 79 E C 1.205 177.805 176.600 -0.001 0.000 1.046 79 E CA 0.500 56.900 56.400 -0.001 0.000 0.870 79 E CB 0.225 29.925 29.700 -0.001 0.000 0.818 79 E HN 0.413 nan 8.360 nan 0.000 0.527 80 A N 0.764 123.583 122.820 -0.001 0.000 1.871 80 A HA 0.011 4.331 4.320 0.001 0.000 0.211 80 A C 2.133 179.716 177.584 -0.001 0.000 1.207 80 A CA 0.392 52.428 52.037 -0.001 0.000 0.620 80 A CB -0.189 18.811 19.000 -0.001 0.000 0.860 80 A HN 0.084 nan 8.150 nan 0.000 0.450 81 R N -0.288 120.211 120.500 -0.001 0.000 2.117 81 R HA -0.195 4.145 4.340 0.001 0.000 0.243 81 R C 2.448 178.747 176.300 -0.002 0.000 1.143 81 R CA 1.695 57.795 56.100 -0.001 0.000 0.968 81 R CB -0.249 30.050 30.300 -0.001 0.000 0.863 81 R HN 0.777 nan 8.270 nan 0.000 0.444 82 Q N 0.393 120.192 119.800 -0.001 0.000 2.364 82 Q HA -0.172 4.168 4.340 0.001 0.000 0.207 82 Q C 1.354 177.353 176.000 -0.002 0.000 0.970 82 Q CA 1.287 57.089 55.803 -0.002 0.000 0.888 82 Q CB 0.264 29.001 28.738 -0.001 0.000 0.951 82 Q HN 0.465 nan 8.270 nan 0.000 0.469 83 Q N -0.652 119.147 119.800 -0.002 0.000 2.396 83 Q HA 0.087 4.428 4.340 0.001 0.000 0.220 83 Q C 1.800 177.798 176.000 -0.002 0.000 0.900 83 Q CA -0.043 55.759 55.803 -0.002 0.000 0.925 83 Q CB 0.436 29.173 28.738 -0.002 0.000 1.065 83 Q HN 0.296 nan 8.270 nan 0.000 0.535 84 L N 0.622 121.844 121.223 -0.002 0.000 2.341 84 L HA -0.014 4.327 4.340 0.001 0.000 0.214 84 L C 1.469 178.338 176.870 -0.002 0.000 1.115 84 L CA 0.938 55.776 54.840 -0.002 0.000 0.820 84 L CB -0.046 42.012 42.059 -0.002 0.000 0.944 84 L HN 0.287 nan 8.230 nan 0.000 0.452 85 L N -0.499 120.722 121.223 -0.002 0.000 2.298 85 L HA 0.111 4.451 4.340 0.001 0.000 0.209 85 L C 2.707 179.575 176.870 -0.003 0.000 1.084 85 L CA 1.286 56.125 54.840 -0.003 0.000 0.816 85 L CB -1.406 40.651 42.059 -0.002 0.000 0.967 85 L HN 0.169 nan 8.230 nan 0.000 0.460 86 A N -0.432 122.386 122.820 -0.003 0.000 1.969 86 A HA -0.151 4.169 4.320 0.001 0.000 0.218 86 A C 2.184 179.766 177.584 -0.003 0.000 1.169 86 A CA 1.084 53.119 52.037 -0.003 0.000 0.635 86 A CB -0.428 18.570 19.000 -0.003 0.000 0.810 86 A HN 0.300 nan 8.150 nan 0.000 0.445 87 L N -0.531 120.690 121.223 -0.003 0.000 2.023 87 L HA -0.041 4.299 4.340 0.001 0.000 0.205 87 L C 2.423 179.291 176.870 -0.004 0.000 1.073 87 L CA 1.899 56.737 54.840 -0.003 0.000 0.745 87 L CB -0.903 41.154 42.059 -0.003 0.000 0.900 87 L HN 0.438 nan 8.230 nan 0.000 0.435 88 R N 0.044 120.542 120.500 -0.004 0.000 2.127 88 R HA -0.217 4.123 4.340 0.001 0.000 0.238 88 R C 2.206 178.504 176.300 -0.004 0.000 1.134 88 R CA 1.782 57.880 56.100 -0.004 0.000 0.975 88 R CB -0.054 30.244 30.300 -0.004 0.000 0.865 88 R HN 0.643 nan 8.270 nan 0.000 0.447 89 E N 0.583 120.780 120.200 -0.004 0.000 2.047 89 E HA -0.224 4.126 4.350 0.001 0.000 0.191 89 E C 1.305 177.902 176.600 -0.006 0.000 0.987 89 E CA 1.225 57.622 56.400 -0.005 0.000 0.799 89 E CB -0.249 29.448 29.700 -0.004 0.000 0.752 89 E HN 0.424 nan 8.360 nan 0.000 0.449 90 E N 0.670 120.866 120.200 -0.005 0.000 2.065 90 E HA -0.209 4.141 4.350 0.001 0.000 0.201 90 E C 2.356 178.952 176.600 -0.007 0.000 1.016 90 E CA 1.887 58.284 56.400 -0.006 0.000 0.818 90 E CB -0.170 29.527 29.700 -0.005 0.000 0.749 90 E HN 0.168 nan 8.360 nan 0.000 0.453 91 V N 1.916 121.826 119.914 -0.006 0.000 2.407 91 V HA -0.220 3.901 4.120 0.001 0.000 0.248 91 V C 1.765 177.855 176.094 -0.007 0.000 1.055 91 V CA 1.804 64.100 62.300 -0.007 0.000 1.049 91 V CB -0.403 31.417 31.823 -0.006 0.000 0.662 91 V HN 0.212 nan 8.190 nan 0.000 0.455 92 D N -0.431 119.965 120.400 -0.007 0.000 2.218 92 D HA -0.163 4.478 4.640 0.001 0.000 0.204 92 D C 2.318 178.613 176.300 -0.009 0.000 0.976 92 D CA 0.971 54.967 54.000 -0.007 0.000 0.853 92 D CB -0.124 40.672 40.800 -0.006 0.000 0.939 92 D HN 0.327 nan 8.370 nan 0.000 0.481 93 R N 0.183 120.677 120.500 -0.009 0.000 2.115 93 R HA 0.037 4.377 4.340 0.001 0.000 0.230 93 R C 2.273 178.565 176.300 -0.013 0.000 1.111 93 R CA 0.421 56.515 56.100 -0.011 0.000 0.976 93 R CB -0.038 30.256 30.300 -0.011 0.000 0.870 93 R HN 0.158 nan 8.270 nan 0.000 0.445 94 L N -0.758 120.458 121.223 -0.012 0.000 2.376 94 L HA 0.015 4.355 4.340 0.001 0.000 0.219 94 L C 2.253 179.114 176.870 -0.014 0.000 1.133 94 L CA 0.845 55.677 54.840 -0.013 0.000 0.816 94 L CB -0.459 41.593 42.059 -0.012 0.000 0.933 94 L HN 0.408 nan 8.230 nan 0.000 0.449 95 G N 0.310 109.102 108.800 -0.012 0.000 2.404 95 G HA2 -0.218 3.743 3.960 0.001 0.000 0.215 95 G HA3 -0.218 3.743 3.960 0.001 0.000 0.215 95 G C 0.813 175.704 174.900 -0.014 0.000 1.174 95 G CA -0.089 45.003 45.100 -0.012 0.000 0.780 95 G HN 0.542 nan 8.290 nan 0.000 0.537 96 Q N 2.119 121.909 119.800 -0.015 0.000 2.255 96 Q HA 0.257 4.597 4.340 0.001 0.000 0.280 96 Q C -2.321 173.665 176.000 -0.023 0.000 1.068 96 Q CA -1.593 54.200 55.803 -0.018 0.000 0.911 96 Q CB 0.406 29.134 28.738 -0.017 0.000 1.157 96 Q HN 0.139 nan 8.270 nan 0.000 0.380 97 P HA 0.074 nan 4.420 nan 0.000 0.268 97 P C -2.186 175.091 177.300 -0.040 0.000 1.208 97 P CA -0.707 62.375 63.100 -0.029 0.000 0.777 97 P CB -0.197 31.488 31.700 -0.026 0.000 0.875 98 P HA 0.177 nan 4.420 nan 0.000 0.286 98 P C -0.617 176.628 177.300 -0.091 0.000 1.293 98 P CA -0.265 62.794 63.100 -0.069 0.000 0.770 98 P CB 0.592 32.252 31.700 -0.068 0.000 1.206 99 S N -1.487 114.128 115.700 -0.142 0.000 2.500 99 S HA 0.615 5.086 4.470 0.001 0.000 0.301 99 S C 0.135 174.588 174.600 -0.245 0.000 1.092 99 S CA -0.562 57.530 58.200 -0.180 0.000 1.030 99 S CB 1.555 64.629 63.200 -0.210 0.000 1.031 99 S HN 0.714 nan 8.310 nan 0.000 0.483 100 G N 1.063 109.764 108.800 -0.165 0.000 2.476 100 G HA2 0.566 4.526 3.960 0.001 0.000 0.286 100 G HA3 0.566 4.526 3.960 0.001 0.000 0.286 100 G C -1.605 173.251 174.900 -0.074 0.000 1.177 100 G CA -0.053 44.974 45.100 -0.120 0.000 0.870 100 G HN 0.476 nan 8.290 nan 0.000 0.528 101 Y N -0.841 119.463 120.300 0.006 0.000 2.536 101 Y HA 0.733 5.283 4.550 0.000 0.000 0.347 101 Y C 0.638 176.559 175.900 0.035 0.000 1.000 101 Y CA -0.906 57.201 58.100 0.011 0.000 1.051 101 Y CB 2.603 41.066 38.460 0.004 0.000 1.259 101 Y HN 0.901 nan 8.280 nan 0.000 0.468 102 G N 0.326 109.252 108.800 0.211 0.000 2.646 102 G HA2 0.544 4.504 3.960 0.001 0.000 0.291 102 G HA3 0.544 4.504 3.960 0.001 0.000 0.291 102 G C -1.939 173.047 174.900 0.144 0.000 1.445 102 G CA -0.774 44.434 45.100 0.181 0.000 0.814 102 G HN 0.437 nan 8.290 nan 0.000 0.495 103 V N 0.016 120.054 119.914 0.208 0.000 2.904 103 V HA 0.602 4.722 4.120 0.001 0.000 0.305 103 V C 0.043 176.185 176.094 0.081 0.000 1.067 103 V CA -0.780 61.601 62.300 0.134 0.000 1.044 103 V CB 1.617 33.546 31.823 0.178 0.000 1.050 103 V HN 0.705 nan 8.190 nan 0.000 0.475 104 L N 2.322 123.508 121.223 -0.061 0.000 2.265 104 L HA 0.446 4.786 4.340 0.001 0.000 0.289 104 L C 0.292 177.044 176.870 -0.197 0.000 1.033 104 L CA 0.330 55.108 54.840 -0.103 0.000 0.814 104 L CB 0.943 42.932 42.059 -0.116 0.000 1.203 104 L HN 0.535 nan 8.230 nan 0.000 0.423 105 L N 4.983 126.168 121.223 -0.064 0.000 2.408 105 L HA 0.646 4.987 4.340 0.001 0.000 0.215 105 L C 0.323 177.074 176.870 -0.200 0.000 1.081 105 L CA 0.837 55.669 54.840 -0.013 0.000 0.840 105 L CB 0.075 42.200 42.059 0.109 0.000 1.002 105 L HN 0.796 nan 8.230 nan 0.000 0.468 106 A N -1.667 121.012 122.820 -0.235 0.000 2.580 106 A HA 0.478 4.798 4.320 0.001 0.000 0.301 106 A C -0.294 177.093 177.584 -0.329 0.000 1.054 106 A CA -0.490 51.356 52.037 -0.318 0.000 0.751 106 A CB -0.122 18.618 19.000 -0.433 0.000 1.275 106 A HN -0.002 nan 8.150 nan 0.000 0.403 107 T N 1.210 115.629 114.554 -0.226 0.000 2.928 107 T HA 0.447 4.797 4.350 0.001 0.000 0.305 107 T C -0.032 174.558 174.700 -0.184 0.000 1.035 107 T CA 0.199 62.207 62.100 -0.154 0.000 1.145 107 T CB 0.133 68.958 68.868 -0.072 0.000 0.963 107 T HN 0.560 nan 8.240 nan 0.000 0.545 108 H N 1.992 121.047 119.070 -0.025 0.000 2.469 108 H HA 0.225 4.781 4.556 0.000 0.000 0.342 108 H C 0.669 175.990 175.328 -0.011 0.000 1.115 108 H CA -1.233 54.805 56.048 -0.018 0.000 1.204 108 H CB 1.588 31.343 29.762 -0.010 0.000 1.492 108 H HN 0.805 nan 8.280 nan 0.000 0.499 109 D N 0.644 121.125 120.400 0.135 0.000 2.379 109 D HA -0.107 4.533 4.640 0.001 0.000 0.243 109 D C 0.324 176.649 176.300 0.042 0.000 1.088 109 D CA 0.257 54.294 54.000 0.063 0.000 0.925 109 D CB 0.401 41.227 40.800 0.043 0.000 0.888 109 D HN 0.392 nan 8.370 nan 0.000 0.529 110 D N 0.398 120.832 120.400 0.056 0.000 2.475 110 D HA 0.051 4.691 4.640 0.001 0.000 0.286 110 D C -0.042 176.284 176.300 0.044 0.000 1.205 110 D CA -0.459 53.557 54.000 0.027 0.000 1.092 110 D CB 1.137 41.936 40.800 -0.002 0.000 1.147 110 D HN -0.208 nan 8.370 nan 0.000 0.575 111 D N -1.129 119.293 120.400 0.036 0.000 2.350 111 D HA 0.042 4.682 4.640 0.001 0.000 0.213 111 D C 0.008 176.339 176.300 0.052 0.000 1.031 111 D CA 0.268 54.290 54.000 0.036 0.000 0.861 111 D CB 0.386 41.199 40.800 0.022 0.000 0.926 111 D HN 0.248 nan 8.370 nan 0.000 0.520 112 T N -1.365 113.239 114.554 0.084 0.000 2.918 112 T HA 0.532 4.882 4.350 0.001 0.000 0.283 112 T C 0.126 174.901 174.700 0.126 0.000 1.001 112 T CA -0.813 61.351 62.100 0.106 0.000 1.041 112 T CB 1.685 70.626 68.868 0.123 0.000 1.028 112 T HN -0.139 nan 8.240 nan 0.000 0.511 113 V N -0.435 119.527 119.914 0.080 0.000 2.769 113 V HA 0.591 4.711 4.120 0.001 0.000 0.312 113 V C -0.811 175.301 176.094 0.031 0.000 1.061 113 V CA -1.173 61.138 62.300 0.018 0.000 0.931 113 V CB 1.796 33.614 31.823 -0.009 0.000 1.010 113 V HN 0.840 nan 8.190 nan 0.000 0.433 114 D N 2.508 122.882 120.400 -0.044 0.000 2.441 114 D HA 0.536 5.176 4.640 0.001 0.000 0.221 114 D C 0.212 176.534 176.300 0.036 0.000 1.156 114 D CA 0.192 54.196 54.000 0.007 0.000 0.896 114 D CB 1.108 41.869 40.800 -0.065 0.000 1.028 114 D HN 0.725 nan 8.370 nan 0.000 0.509 115 V N -0.082 119.881 119.914 0.081 0.000 3.420 115 V HA 0.665 4.785 4.120 0.001 0.000 0.295 115 V C -0.418 175.818 176.094 0.236 0.000 1.201 115 V CA -0.980 61.395 62.300 0.126 0.000 0.995 115 V CB 1.385 33.265 31.823 0.095 0.000 1.244 115 V HN 0.241 nan 8.190 nan 0.000 0.466 116 F N -0.122 119.868 119.950 0.067 0.000 2.831 116 F HA 0.607 5.134 4.527 0.000 0.000 0.346 116 F C 0.153 176.004 175.800 0.084 0.000 1.224 116 F CA 0.332 58.386 58.000 0.089 0.000 1.048 116 F CB 1.635 40.711 39.000 0.127 0.000 1.339 116 F HN 0.881 nan 8.300 nan 0.000 0.514 117 T N 1.205 115.672 114.554 -0.145 0.000 2.281 117 T HA 0.232 4.583 4.350 0.001 0.000 0.180 117 T C 0.305 174.951 174.700 -0.090 0.000 0.683 117 T CA 0.164 62.241 62.100 -0.039 0.000 1.735 117 T CB 0.060 68.923 68.868 -0.009 0.000 3.036 117 T HN 0.316 nan 8.240 nan 0.000 0.399 118 S N 1.184 116.835 115.700 -0.081 0.000 3.944 118 S HA 0.395 4.865 4.470 0.001 0.000 0.215 118 S C 1.374 175.900 174.600 -0.124 0.000 1.220 118 S CA 0.321 58.484 58.200 -0.061 0.000 0.950 118 S CB -0.992 62.182 63.200 -0.044 0.000 1.615 118 S HN 1.135 nan 8.310 nan 0.000 0.466 119 G N 2.711 111.413 108.800 -0.162 0.000 2.507 119 G HA2 -0.364 3.596 3.960 0.001 0.000 0.240 119 G HA3 -0.364 3.596 3.960 0.001 0.000 0.240 119 G C 0.348 174.942 174.900 -0.510 0.000 1.119 119 G CA 0.501 45.478 45.100 -0.205 0.000 0.664 119 G HN 0.712 nan 8.290 nan 0.000 0.516 120 R N -0.057 120.133 120.500 -0.516 0.000 2.740 120 R HA 0.799 5.139 4.340 0.001 0.000 0.223 120 R C 0.071 175.987 176.300 -0.640 0.000 1.362 120 R CA -0.509 55.312 56.100 -0.466 0.000 1.069 120 R CB 0.653 30.845 30.300 -0.180 0.000 1.739 120 R HN 0.168 nan 8.270 nan 0.000 0.533 121 K N 1.436 121.721 120.400 -0.192 0.000 2.478 121 K HA 0.297 4.617 4.320 0.001 0.000 0.236 121 K C -0.938 175.684 176.600 0.035 0.000 1.021 121 K CA -0.327 55.980 56.287 0.033 0.000 1.010 121 K CB 0.556 33.188 32.500 0.221 0.000 1.331 121 K HN 0.578 nan 8.250 nan 0.000 0.470 122 M N 1.342 120.951 119.600 0.015 0.000 2.644 122 M HA 0.528 5.008 4.480 0.001 0.000 0.316 122 M C -0.401 175.936 176.300 0.060 0.000 1.200 122 M CA -1.084 54.235 55.300 0.032 0.000 0.944 122 M CB 1.957 34.558 32.600 0.002 0.000 1.691 122 M HN 0.183 nan 8.290 nan 0.000 0.471 123 R N 2.503 123.041 120.500 0.063 0.000 2.343 123 R HA 0.821 5.161 4.340 0.001 0.000 0.320 123 R C -1.604 174.732 176.300 0.060 0.000 0.956 123 R CA -0.484 55.665 56.100 0.082 0.000 0.836 123 R CB 1.126 31.492 30.300 0.110 0.000 1.151 123 R HN 0.875 nan 8.270 nan 0.000 0.450 124 L N -0.156 121.101 121.223 0.058 0.000 2.540 124 L HA 0.656 4.996 4.340 0.001 0.000 0.256 124 L C -0.494 176.400 176.870 0.039 0.000 1.001 124 L CA -1.107 53.757 54.840 0.040 0.000 0.843 124 L CB 2.170 44.246 42.059 0.030 0.000 1.436 124 L HN 0.481 nan 8.230 nan 0.000 0.410 125 T N -1.531 113.040 114.554 0.029 0.000 2.882 125 T HA 0.511 4.861 4.350 0.001 0.000 0.287 125 T C 0.117 174.829 174.700 0.021 0.000 1.014 125 T CA -0.482 61.633 62.100 0.025 0.000 1.049 125 T CB 1.078 69.957 68.868 0.018 0.000 1.001 125 T HN 0.683 nan 8.240 nan 0.000 0.525 126 C N 1.579 120.890 119.300 0.018 0.000 2.364 126 C HA 0.709 5.169 4.460 0.001 0.000 0.356 126 C C 1.131 176.127 174.990 0.010 0.000 1.201 126 C CA -0.740 58.286 59.018 0.014 0.000 2.227 126 C CB 1.159 28.906 27.740 0.012 0.000 2.387 126 C HN 1.010 nan 8.230 nan 0.000 0.546 127 S N 2.010 117.714 115.700 0.008 0.000 2.545 127 S HA 0.226 4.697 4.470 0.001 0.000 0.275 127 S C -1.173 173.429 174.600 0.004 0.000 1.299 127 S CA -0.821 57.382 58.200 0.005 0.000 1.048 127 S CB 0.593 63.795 63.200 0.004 0.000 0.938 127 S HN 0.610 nan 8.310 nan 0.000 0.496 128 P HA -0.266 nan 4.420 nan 0.000 0.232 128 P C 0.973 178.274 177.300 0.002 0.000 1.135 128 P CA 1.790 64.892 63.100 0.003 0.000 0.969 128 P CB -0.222 31.479 31.700 0.002 0.000 0.777 129 N N -0.352 118.348 118.700 0.001 0.000 2.461 129 N HA -0.031 4.709 4.740 0.001 0.000 0.188 129 N C 0.321 175.830 175.510 -0.001 0.000 1.134 129 N CA 0.175 53.225 53.050 -0.000 0.000 0.878 129 N CB -0.833 37.654 38.487 -0.000 0.000 0.972 129 N HN 0.232 nan 8.380 nan 0.000 0.456 130 I N -3.785 116.784 120.570 -0.001 0.000 2.797 130 I HA 0.414 4.584 4.170 0.001 0.000 0.307 130 I C -0.269 175.846 176.117 -0.003 0.000 1.033 130 I CA -1.134 60.164 61.300 -0.003 0.000 1.071 130 I CB 1.101 39.098 38.000 -0.005 0.000 1.255 130 I HN -0.303 nan 8.210 nan 0.000 0.445 131 D N 3.881 124.277 120.400 -0.006 0.000 2.441 131 D HA 0.197 4.837 4.640 0.001 0.000 0.243 131 D C 1.497 177.795 176.300 -0.003 0.000 1.257 131 D CA 0.699 54.697 54.000 -0.004 0.000 1.027 131 D CB 0.940 41.737 40.800 -0.006 0.000 1.084 131 D HN 0.826 nan 8.370 nan 0.000 0.514 132 A N 3.469 126.289 122.820 0.001 0.000 2.077 132 A HA -0.310 4.011 4.320 0.001 0.000 0.227 132 A C 1.809 179.394 177.584 0.003 0.000 1.316 132 A CA 2.735 54.775 52.037 0.004 0.000 0.701 132 A CB -0.087 18.918 19.000 0.008 0.000 0.829 132 A HN 0.605 nan 8.150 nan 0.000 0.512 133 A N -2.340 120.481 122.820 0.001 0.000 2.242 133 A HA 0.359 4.679 4.320 0.001 0.000 0.205 133 A C 1.855 179.437 177.584 -0.003 0.000 1.353 133 A CA 1.179 53.216 52.037 -0.000 0.000 1.005 133 A CB -0.420 18.583 19.000 0.005 0.000 1.127 133 A HN 1.170 nan 8.150 nan 0.000 0.498 134 S N 0.998 116.697 115.700 -0.003 0.000 2.607 134 S HA 0.170 4.640 4.470 0.001 0.000 0.224 134 S C 0.755 175.352 174.600 -0.006 0.000 0.969 134 S CA 0.020 58.219 58.200 -0.002 0.000 0.927 134 S CB -1.151 62.048 63.200 -0.001 0.000 0.772 134 S HN 0.653 nan 8.310 nan 0.000 0.533 135 L N -0.552 120.663 121.223 -0.014 0.000 2.350 135 L HA 0.689 5.029 4.340 0.001 0.000 0.275 135 L C -0.565 176.298 176.870 -0.011 0.000 1.099 135 L CA -0.971 53.855 54.840 -0.023 0.000 0.808 135 L CB 0.462 42.498 42.059 -0.038 0.000 1.149 135 L HN -0.174 nan 8.230 nan 0.000 0.442 136 K N 2.310 122.717 120.400 0.012 0.000 2.130 136 K HA 0.303 4.624 4.320 0.001 0.000 0.268 136 K C -0.405 176.220 176.600 0.041 0.000 0.983 136 K CA -0.588 55.732 56.287 0.056 0.000 0.893 136 K CB 1.103 33.687 32.500 0.139 0.000 1.066 136 K HN 0.425 nan 8.250 nan 0.000 0.450 137 K N 1.658 122.062 120.400 0.007 0.000 2.366 137 K HA -0.025 4.296 4.320 0.001 0.000 0.272 137 K C 0.204 176.686 176.600 -0.197 0.000 1.151 137 K CA 1.060 57.304 56.287 -0.072 0.000 1.173 137 K CB -0.443 32.058 32.500 0.002 0.000 0.853 137 K HN 0.914 nan 8.250 nan 0.000 0.473 138 G N 2.752 111.295 108.800 -0.428 0.000 2.467 138 G HA2 -0.216 3.744 3.960 0.001 0.000 0.242 138 G HA3 -0.216 3.744 3.960 0.001 0.000 0.242 138 G C -0.351 174.583 174.900 0.056 0.000 1.127 138 G CA -0.014 44.627 45.100 -0.766 0.000 0.924 138 G HN 0.669 nan 8.290 nan 0.000 0.499 139 Q N -0.462 119.397 119.800 0.099 0.000 2.351 139 Q HA 0.755 5.095 4.340 0.001 0.000 0.273 139 Q C -0.043 175.929 176.000 -0.047 0.000 1.077 139 Q CA -0.731 55.132 55.803 0.101 0.000 0.843 139 Q CB 1.457 30.026 28.738 -0.281 0.000 1.367 139 Q HN 0.137 nan 8.270 nan 0.000 0.449 140 T N 1.519 115.994 114.554 -0.132 0.000 2.928 140 T HA 0.321 4.671 4.350 0.001 0.000 0.305 140 T C 0.214 174.808 174.700 -0.175 0.000 1.035 140 T CA -0.225 61.771 62.100 -0.173 0.000 1.145 140 T CB 0.499 69.183 68.868 -0.307 0.000 0.963 140 T HN 0.547 nan 8.240 nan 0.000 0.545 141 V N 1.532 121.391 119.914 -0.092 0.000 3.102 141 V HA 0.797 4.918 4.120 0.001 0.000 0.312 141 V C -0.501 175.673 176.094 0.133 0.000 1.135 141 V CA -1.503 60.784 62.300 -0.022 0.000 1.022 141 V CB 2.219 34.042 31.823 0.001 0.000 1.056 141 V HN 0.809 nan 8.190 nan 0.000 0.436 142 R N 1.019 121.641 120.500 0.203 0.000 2.643 142 R HA 0.913 5.254 4.340 0.001 0.000 0.272 142 R C -1.545 174.840 176.300 0.141 0.000 0.995 142 R CA -0.718 55.589 56.100 0.344 0.000 1.032 142 R CB 1.638 32.111 30.300 0.288 0.000 1.126 142 R HN 0.859 nan 8.270 nan 0.000 0.505 143 L N 2.369 123.632 121.223 0.067 0.000 2.472 143 L HA 0.369 4.709 4.340 0.001 0.000 0.260 143 L C -0.601 176.259 176.870 -0.017 0.000 0.963 143 L CA -1.010 53.846 54.840 0.026 0.000 0.829 143 L CB 2.066 44.146 42.059 0.035 0.000 1.348 143 L HN 0.805 nan 8.230 nan 0.000 0.408 144 N N 0.153 118.846 118.700 -0.013 0.000 2.452 144 N HA 0.123 4.863 4.740 0.001 0.000 0.296 144 N C 0.599 176.094 175.510 -0.025 0.000 1.304 144 N CA -0.302 52.733 53.050 -0.026 0.000 0.956 144 N CB 0.262 38.738 38.487 -0.017 0.000 1.106 144 N HN 0.675 nan 8.380 nan 0.000 0.555 145 E N -1.353 118.832 120.200 -0.025 0.000 2.072 145 E HA -0.040 4.310 4.350 0.001 0.000 0.191 145 E C 0.849 177.440 176.600 -0.016 0.000 0.985 145 E CA 1.036 57.422 56.400 -0.023 0.000 0.801 145 E CB -0.242 29.445 29.700 -0.021 0.000 0.750 145 E HN 0.669 nan 8.360 nan 0.000 0.452 146 A N 0.388 123.201 122.820 -0.011 0.000 2.370 146 A HA 0.231 4.551 4.320 0.001 0.000 0.238 146 A C 0.105 177.687 177.584 -0.004 0.000 1.289 146 A CA -0.216 51.816 52.037 -0.007 0.000 0.885 146 A CB -0.432 18.564 19.000 -0.006 0.000 0.961 146 A HN 0.333 nan 8.150 nan 0.000 0.499 147 L N -0.658 120.562 121.223 -0.005 0.000 3.177 147 L HA -0.159 4.181 4.340 0.001 0.000 0.640 147 L C -0.506 176.368 176.870 0.007 0.000 1.018 147 L CA 0.831 55.672 54.840 0.001 0.000 1.288 147 L CB -1.969 40.091 42.059 0.001 0.000 1.594 147 L HN 0.251 nan 8.230 nan 0.000 0.796 148 T N 1.349 115.909 114.554 0.009 0.000 4.111 148 T HA 0.418 4.768 4.350 0.001 0.000 0.346 148 T C 0.122 174.831 174.700 0.014 0.000 0.893 148 T CA -0.573 61.534 62.100 0.011 0.000 1.011 148 T CB 1.276 70.147 68.868 0.006 0.000 1.094 148 T HN 0.297 nan 8.240 nan 0.000 0.467 149 V N 2.880 122.806 119.914 0.020 0.000 3.332 149 V HA 0.285 4.405 4.120 0.001 0.000 0.305 149 V C 1.470 177.576 176.094 0.019 0.000 1.114 149 V CA 0.187 62.502 62.300 0.025 0.000 1.194 149 V CB 0.750 32.586 31.823 0.022 0.000 1.027 149 V HN 0.866 nan 8.190 nan 0.000 0.492 150 V N -1.779 118.149 119.914 0.024 0.000 3.623 150 V HA 0.519 4.639 4.120 0.001 0.000 0.283 150 V C -0.035 176.069 176.094 0.017 0.000 1.643 150 V CA 0.118 62.428 62.300 0.017 0.000 1.121 150 V CB -0.395 31.437 31.823 0.016 0.000 0.933 150 V HN 0.892 nan 8.190 nan 0.000 0.420 151 E N -0.304 119.908 120.200 0.020 0.000 2.447 151 E HA 0.822 5.173 4.350 0.001 0.000 0.279 151 E C -0.919 175.671 176.600 -0.017 0.000 1.053 151 E CA -0.044 56.361 56.400 0.008 0.000 0.840 151 E CB 2.375 32.093 29.700 0.030 0.000 1.409 151 E HN 0.425 nan 8.360 nan 0.000 0.461 152 A N -0.112 122.681 122.820 -0.045 0.000 2.392 152 A HA 0.993 5.313 4.320 0.001 0.000 0.283 152 A C -0.046 177.462 177.584 -0.127 0.000 1.197 152 A CA 0.171 52.154 52.037 -0.090 0.000 0.895 152 A CB 1.467 20.407 19.000 -0.100 0.000 1.400 152 A HN 0.627 nan 8.150 nan 0.000 0.461 153 G N -2.014 106.661 108.800 -0.209 0.000 2.772 153 G HA2 0.541 4.501 3.960 0.001 0.000 0.284 153 G HA3 0.541 4.501 3.960 0.001 0.000 0.284 153 G C -0.236 174.448 174.900 -0.361 0.000 1.217 153 G CA 0.526 45.475 45.100 -0.253 0.000 0.831 153 G HN 0.928 nan 8.290 nan 0.000 0.523 154 T N -0.453 113.885 114.554 -0.361 0.000 2.990 154 T HA 0.641 4.992 4.350 0.001 0.000 0.296 154 T C -1.039 173.330 174.700 -0.552 0.000 1.189 154 T CA -0.099 61.766 62.100 -0.393 0.000 0.938 154 T CB 0.534 69.282 68.868 -0.200 0.000 1.994 154 T HN 0.151 nan 8.240 nan 0.000 0.584 155 F N 1.044 120.927 119.950 -0.111 0.000 2.467 155 F HA 0.474 5.001 4.527 0.000 0.000 0.336 155 F C 0.320 175.935 175.800 -0.307 0.000 1.123 155 F CA -1.572 56.345 58.000 -0.137 0.000 0.964 155 F CB 1.277 40.279 39.000 0.003 0.000 1.136 155 F HN 0.455 nan 8.300 nan 0.000 0.447 156 E N 1.987 121.944 120.200 -0.404 0.000 2.694 156 E HA 0.230 4.581 4.350 0.001 0.000 0.250 156 E C 0.197 176.550 176.600 -0.412 0.000 0.963 156 E CA 0.486 56.561 56.400 -0.542 0.000 0.949 156 E CB 0.606 29.803 29.700 -0.838 0.000 0.911 156 E HN 0.657 nan 8.360 nan 0.000 0.500 157 A N 3.963 126.662 122.820 -0.202 0.000 2.503 157 A HA 0.362 4.682 4.320 0.001 0.000 0.263 157 A C -0.737 176.812 177.584 -0.058 0.000 1.258 157 A CA 0.166 52.149 52.037 -0.090 0.000 0.936 157 A CB 0.056 19.026 19.000 -0.051 0.000 1.070 157 A HN 0.404 nan 8.150 nan 0.000 0.522 158 V N -4.326 115.545 119.914 -0.073 0.000 3.000 158 V HA 0.937 5.057 4.120 0.001 0.000 0.300 158 V C -0.024 176.062 176.094 -0.013 0.000 1.251 158 V CA -0.131 62.152 62.300 -0.028 0.000 0.972 158 V CB 0.918 32.725 31.823 -0.027 0.000 1.065 158 V HN 1.275 nan 8.190 nan 0.000 0.431 159 G N 2.104 110.916 108.800 0.020 0.000 2.441 159 G HA2 0.321 4.281 3.960 0.001 0.000 0.222 159 G HA3 0.321 4.281 3.960 0.001 0.000 0.222 159 G C -1.176 173.760 174.900 0.059 0.000 1.254 159 G CA -0.146 44.982 45.100 0.046 0.000 0.959 159 G HN 1.033 nan 8.290 nan 0.000 0.474 160 E N -0.340 119.909 120.200 0.082 0.000 2.390 160 E HA 0.458 4.808 4.350 0.001 0.000 0.261 160 E C -0.416 176.231 176.600 0.077 0.000 1.076 160 E CA -0.451 56.000 56.400 0.083 0.000 0.905 160 E CB 0.537 30.296 29.700 0.098 0.000 0.984 160 E HN 0.255 nan 8.360 nan 0.000 0.427 161 I N 2.453 123.063 120.570 0.068 0.000 2.406 161 I HA 0.257 4.427 4.170 0.001 0.000 0.290 161 I C -0.321 175.831 176.117 0.057 0.000 0.999 161 I CA -0.358 60.975 61.300 0.057 0.000 1.124 161 I CB 1.158 39.184 38.000 0.042 0.000 1.289 161 I HN 0.345 nan 8.210 nan 0.000 0.441 162 S N 3.468 119.194 115.700 0.044 0.000 2.638 162 S HA 0.751 5.222 4.470 0.001 0.000 0.302 162 S C 0.048 174.659 174.600 0.020 0.000 1.096 162 S CA -0.624 57.595 58.200 0.032 0.000 0.953 162 S CB 2.304 65.515 63.200 0.019 0.000 1.107 162 S HN 0.694 nan 8.310 nan 0.000 0.503 163 T N 0.079 114.640 114.554 0.011 0.000 2.944 163 T HA 0.643 4.993 4.350 0.001 0.000 0.284 163 T C -0.675 174.020 174.700 -0.008 0.000 1.010 163 T CA -0.763 61.339 62.100 0.003 0.000 1.025 163 T CB 0.730 69.600 68.868 0.003 0.000 1.079 163 T HN 0.296 nan 8.240 nan 0.000 0.516 164 L N 1.529 122.745 121.223 -0.012 0.000 2.262 164 L HA 0.586 4.927 4.340 0.001 0.000 0.288 164 L C 1.036 177.892 176.870 -0.023 0.000 1.035 164 L CA -0.752 54.075 54.840 -0.021 0.000 0.820 164 L CB 0.955 43.002 42.059 -0.020 0.000 1.204 164 L HN 0.732 nan 8.230 nan 0.000 0.424 165 R N 3.043 123.525 120.500 -0.029 0.000 2.057 165 R HA 0.193 4.533 4.340 0.001 0.000 0.224 165 R C -0.491 175.791 176.300 -0.029 0.000 1.136 165 R CA 1.508 57.592 56.100 -0.028 0.000 0.968 165 R CB 0.311 30.591 30.300 -0.032 0.000 0.863 165 R HN 0.822 nan 8.270 nan 0.000 0.433 166 E N -1.038 119.141 120.200 -0.035 0.000 2.400 166 E HA 0.235 4.585 4.350 0.001 0.000 0.285 166 E C -1.062 175.513 176.600 -0.041 0.000 1.005 166 E CA -0.751 55.628 56.400 -0.034 0.000 0.816 166 E CB 0.775 30.456 29.700 -0.032 0.000 1.220 166 E HN -0.023 nan 8.360 nan 0.000 0.426 167 I N 1.133 121.679 120.570 -0.039 0.000 3.004 167 I HA 0.180 4.351 4.170 0.001 0.000 0.287 167 I C 0.250 176.339 176.117 -0.046 0.000 1.144 167 I CA -0.482 60.791 61.300 -0.044 0.000 1.353 167 I CB 0.056 38.031 38.000 -0.043 0.000 1.417 167 I HN 0.462 nan 8.210 nan 0.000 0.602 168 L N 2.449 123.643 121.223 -0.048 0.000 2.334 168 L HA 0.458 4.798 4.340 0.001 0.000 0.272 168 L C 1.412 178.262 176.870 -0.033 0.000 1.020 168 L CA -0.559 54.253 54.840 -0.048 0.000 0.812 168 L CB 1.726 43.745 42.059 -0.066 0.000 1.264 168 L HN 0.967 nan 8.230 nan 0.000 0.439 169 A N 2.464 125.266 122.820 -0.030 0.000 1.818 169 A HA -0.364 3.956 4.320 0.001 0.000 0.310 169 A C 1.423 179.004 177.584 -0.005 0.000 3.572 169 A CA 2.780 54.807 52.037 -0.017 0.000 0.984 169 A CB -1.365 17.625 19.000 -0.017 0.000 0.719 169 A HN 0.947 nan 8.150 nan 0.000 0.500 170 D N -1.291 119.120 120.400 0.019 0.000 2.347 170 D HA 0.294 4.934 4.640 0.001 0.000 0.213 170 D C 1.278 177.582 176.300 0.007 0.000 0.985 170 D CA 1.406 55.441 54.000 0.059 0.000 0.879 170 D CB -0.649 40.239 40.800 0.148 0.000 0.919 170 D HN 1.789 nan 8.370 nan 0.000 0.526 171 G N 0.389 109.160 108.800 -0.048 0.000 2.131 171 G HA2 -0.254 3.706 3.960 0.001 0.000 0.223 171 G HA3 -0.254 3.706 3.960 0.001 0.000 0.223 171 G C 0.636 175.363 174.900 -0.288 0.000 0.990 171 G CA 0.283 45.287 45.100 -0.160 0.000 0.671 171 G HN 0.458 nan 8.290 nan 0.000 0.521 172 H N -0.636 118.456 119.070 0.038 0.000 2.926 172 H HA 0.204 4.760 4.556 0.000 0.000 0.249 172 H C 1.476 176.850 175.328 0.076 0.000 0.963 172 H CA 0.570 56.678 56.048 0.100 0.000 1.158 172 H CB 0.732 30.607 29.762 0.188 0.000 1.445 172 H HN 0.414 nan 8.280 nan 0.000 0.452 173 R N 0.777 121.323 120.500 0.076 0.000 2.532 173 R HA 0.674 5.015 4.340 0.001 0.000 0.295 173 R C -0.520 175.722 176.300 -0.097 0.000 0.968 173 R CA -0.567 55.465 56.100 -0.113 0.000 0.916 173 R CB 2.292 32.432 30.300 -0.266 0.000 1.124 173 R HN 0.047 nan 8.270 nan 0.000 0.463 174 A N 2.435 125.183 122.820 -0.120 0.000 2.311 174 A HA 0.557 4.877 4.320 0.001 0.000 0.334 174 A C -1.113 176.401 177.584 -0.116 0.000 1.139 174 A CA -0.724 51.255 52.037 -0.097 0.000 0.830 174 A CB 1.099 20.054 19.000 -0.075 0.000 1.234 174 A HN 0.622 nan 8.150 nan 0.000 0.483 175 L N 2.468 123.637 121.223 -0.090 0.000 2.276 175 L HA 0.638 4.979 4.340 0.001 0.000 0.286 175 L C -0.599 176.231 176.870 -0.067 0.000 1.024 175 L CA -0.342 54.446 54.840 -0.086 0.000 0.826 175 L CB 1.194 43.208 42.059 -0.074 0.000 1.211 175 L HN 0.624 nan 8.230 nan 0.000 0.422 176 V N 3.117 122.992 119.914 -0.066 0.000 2.815 176 V HA 0.767 4.888 4.120 0.001 0.000 0.314 176 V C -0.210 175.859 176.094 -0.041 0.000 1.064 176 V CA -0.802 61.470 62.300 -0.046 0.000 0.952 176 V CB 1.607 33.406 31.823 -0.040 0.000 1.020 176 V HN 0.578 nan 8.190 nan 0.000 0.439 177 V N 0.864 120.761 119.914 -0.028 0.000 2.370 177 V HA 0.926 5.046 4.120 0.001 0.000 0.283 177 V C 0.749 176.834 176.094 -0.016 0.000 1.023 177 V CA 0.538 62.822 62.300 -0.028 0.000 0.857 177 V CB 0.419 32.228 31.823 -0.022 0.000 0.985 177 V HN 1.278 nan 8.190 nan 0.000 0.443 178 G N 3.765 112.549 108.800 -0.027 0.000 2.467 178 G HA2 0.110 4.071 3.960 0.001 0.000 0.243 178 G HA3 0.110 4.071 3.960 0.001 0.000 0.243 178 G C 0.648 175.558 174.900 0.018 0.000 1.521 178 G CA 0.806 45.898 45.100 -0.013 0.000 1.055 178 G HN 1.304 nan 8.290 nan 0.000 0.553 179 H N -1.370 117.702 119.070 0.003 0.000 2.451 179 H HA 0.571 5.128 4.556 0.001 0.000 0.294 179 H C 1.036 176.366 175.328 0.003 0.000 1.028 179 H CA 0.689 56.740 56.048 0.005 0.000 1.349 179 H CB -0.381 29.386 29.762 0.009 0.000 1.444 179 H HN 0.545 nan 8.280 nan 0.000 0.538 180 A N 0.498 123.175 122.820 -0.238 0.000 2.299 180 A HA 0.321 4.642 4.320 0.001 0.000 0.332 180 A C 0.020 177.532 177.584 -0.120 0.000 1.131 180 A CA -0.233 51.753 52.037 -0.085 0.000 0.844 180 A CB 0.720 19.654 19.000 -0.110 0.000 1.251 180 A HN 0.331 nan 8.150 nan 0.000 0.486 181 D N 0.686 121.051 120.400 -0.059 0.000 2.417 181 D HA -0.015 4.626 4.640 0.001 0.000 0.240 181 D C 0.408 176.673 176.300 -0.059 0.000 1.062 181 D CA 0.934 54.907 54.000 -0.045 0.000 0.959 181 D CB -0.356 40.428 40.800 -0.026 0.000 0.877 181 D HN 0.754 nan 8.370 nan 0.000 0.528 182 E N 0.949 121.096 120.200 -0.087 0.000 2.360 182 E HA 0.138 4.488 4.350 0.001 0.000 0.269 182 E C -0.402 176.159 176.600 -0.065 0.000 1.022 182 E CA -0.274 56.081 56.400 -0.075 0.000 0.887 182 E CB 0.616 30.264 29.700 -0.086 0.000 0.990 182 E HN 0.145 nan 8.360 nan 0.000 0.426 183 E N 3.966 124.132 120.200 -0.057 0.000 2.133 183 E HA 0.352 4.702 4.350 0.001 0.000 0.274 183 E C -0.447 176.114 176.600 -0.065 0.000 0.930 183 E CA -0.680 55.687 56.400 -0.056 0.000 0.770 183 E CB 1.440 31.109 29.700 -0.051 0.000 1.104 183 E HN 0.439 nan 8.360 nan 0.000 0.403 184 R N 1.244 121.702 120.500 -0.071 0.000 2.892 184 R HA 0.658 4.999 4.340 0.001 0.000 0.265 184 R C -0.917 175.316 176.300 -0.111 0.000 1.025 184 R CA -1.115 54.933 56.100 -0.087 0.000 0.982 184 R CB 2.008 32.261 30.300 -0.078 0.000 1.185 184 R HN 0.207 nan 8.270 nan 0.000 0.484 185 V N 2.395 122.218 119.914 -0.152 0.000 2.409 185 V HA 0.321 4.441 4.120 0.001 0.000 0.290 185 V C -0.698 175.218 176.094 -0.296 0.000 1.017 185 V CA -0.561 61.618 62.300 -0.202 0.000 0.841 185 V CB 1.845 33.544 31.823 -0.207 0.000 1.003 185 V HN 0.466 nan 8.190 nan 0.000 0.426 186 V N 3.247 122.989 119.914 -0.285 0.000 2.815 186 V HA 0.558 4.678 4.120 0.001 0.000 0.314 186 V C -0.514 175.344 176.094 -0.392 0.000 1.064 186 V CA -1.289 60.819 62.300 -0.320 0.000 0.952 186 V CB 1.849 33.558 31.823 -0.190 0.000 1.020 186 V HN 0.838 nan 8.190 nan 0.000 0.439 187 W N 1.968 122.977 121.300 -0.485 0.000 2.150 187 W HA 0.590 5.250 4.660 0.001 0.000 0.341 187 W C -0.156 176.143 176.519 -0.366 0.000 1.276 187 W CA -0.311 56.703 57.345 -0.551 0.000 1.238 187 W CB 0.274 29.013 29.460 -1.202 0.000 1.128 187 W HN 0.357 nan 8.180 nan 0.000 0.581 188 L N 2.655 123.947 121.223 0.114 0.000 2.343 188 L HA 0.693 5.034 4.340 0.001 0.000 0.275 188 L C 0.425 177.397 176.870 0.170 0.000 1.056 188 L CA -0.882 54.007 54.840 0.082 0.000 0.804 188 L CB 0.915 42.997 42.059 0.038 0.000 1.203 188 L HN 0.535 nan 8.230 nan 0.000 0.440 189 A N 0.831 123.672 122.820 0.035 0.000 2.325 189 A HA 0.392 4.712 4.320 0.001 0.000 0.333 189 A C 0.346 177.881 177.584 -0.082 0.000 1.155 189 A CA -0.534 51.489 52.037 -0.025 0.000 0.814 189 A CB 0.733 19.577 19.000 -0.259 0.000 1.206 189 A HN 0.854 nan 8.150 nan 0.000 0.482 190 D N 1.327 121.718 120.400 -0.015 0.000 2.303 190 D HA -0.169 4.471 4.640 0.001 0.000 0.190 190 D C -1.161 175.123 176.300 -0.028 0.000 1.011 190 D CA 2.594 56.604 54.000 0.017 0.000 0.860 190 D CB -1.225 39.617 40.800 0.069 0.000 0.961 190 D HN 0.451 nan 8.370 nan 0.000 0.453 191 P HA -0.023 nan 4.420 nan 0.000 0.261 191 P C 0.510 177.763 177.300 -0.077 0.000 1.288 191 P CA 0.729 63.792 63.100 -0.062 0.000 0.751 191 P CB -0.206 31.437 31.700 -0.094 0.000 1.103 192 L N -1.989 119.190 121.223 -0.074 0.000 2.642 192 L HA 0.170 4.511 4.340 0.001 0.000 0.233 192 L C 1.310 178.159 176.870 -0.036 0.000 1.077 192 L CA 0.343 55.150 54.840 -0.055 0.000 0.879 192 L CB -0.011 42.011 42.059 -0.062 0.000 1.151 192 L HN -0.065 nan 8.230 nan 0.000 0.495 193 I N -2.906 117.646 120.570 -0.030 0.000 4.050 193 I HA 0.475 4.646 4.170 0.001 0.000 0.327 193 I C 0.976 177.081 176.117 -0.020 0.000 1.473 193 I CA -0.973 60.308 61.300 -0.031 0.000 1.124 193 I CB -0.582 37.388 38.000 -0.051 0.000 1.129 193 I HN -0.104 nan 8.210 nan 0.000 0.428 194 A N 1.295 124.111 122.820 -0.008 0.000 2.577 194 A HA 0.049 4.369 4.320 0.001 0.000 0.233 194 A C 1.503 179.087 177.584 -0.001 0.000 1.076 194 A CA 0.333 52.373 52.037 0.005 0.000 0.767 194 A CB 0.224 19.233 19.000 0.014 0.000 1.017 194 A HN 0.417 nan 8.150 nan 0.000 0.511 195 E N 0.357 120.559 120.200 0.004 0.000 2.150 195 E HA -0.118 4.232 4.350 0.001 0.000 0.193 195 E C -0.036 176.564 176.600 -0.000 0.000 0.985 195 E CA 1.350 57.750 56.400 0.000 0.000 0.814 195 E CB -0.060 29.643 29.700 0.005 0.000 0.752 195 E HN 0.797 nan 8.360 nan 0.000 0.466 196 D N 0.193 120.595 120.400 0.003 0.000 2.590 196 D HA 0.171 4.811 4.640 0.001 0.000 0.280 196 D C -0.329 175.973 176.300 0.002 0.000 1.197 196 D CA -0.200 53.801 54.000 0.003 0.000 0.967 196 D CB -0.412 40.392 40.800 0.005 0.000 0.987 196 D HN -0.060 nan 8.370 nan 0.000 0.508 197 L N 1.116 122.338 121.223 -0.001 0.000 2.325 197 L HA 0.411 4.751 4.340 0.001 0.000 0.281 197 L C -2.170 174.698 176.870 -0.004 0.000 1.004 197 L CA -2.079 52.759 54.840 -0.002 0.000 0.823 197 L CB 1.920 43.976 42.059 -0.006 0.000 1.236 197 L HN -0.106 nan 8.230 nan 0.000 0.415 198 P HA -0.102 nan 4.420 nan 0.000 0.259 198 P C 0.436 177.733 177.300 -0.004 0.000 1.163 198 P CA 0.212 63.310 63.100 -0.002 0.000 0.760 198 P CB 0.508 32.207 31.700 -0.001 0.000 0.762 199 D N 2.529 122.926 120.400 -0.005 0.000 2.254 199 D HA -0.210 4.430 4.640 0.001 0.000 0.201 199 D C 1.505 177.801 176.300 -0.006 0.000 0.998 199 D CA 2.202 56.198 54.000 -0.006 0.000 0.885 199 D CB 0.123 40.920 40.800 -0.006 0.000 0.915 199 D HN 0.636 nan 8.370 nan 0.000 0.460 200 G N -1.172 107.625 108.800 -0.005 0.000 3.426 200 G HA2 -0.123 3.837 3.960 0.001 0.000 0.196 200 G HA3 -0.123 3.837 3.960 0.001 0.000 0.196 200 G C -0.021 174.877 174.900 -0.003 0.000 1.763 200 G CA -0.109 44.989 45.100 -0.004 0.000 1.210 200 G HN 0.398 nan 8.290 nan 0.000 0.472 201 L N 0.064 121.285 121.223 -0.003 0.000 0.584 201 L HA -0.086 4.254 4.340 0.001 0.000 0.356 201 L C -1.005 175.863 176.870 -0.003 0.000 1.004 201 L CA -0.061 54.777 54.840 -0.003 0.000 1.223 201 L CB -0.882 41.176 42.059 -0.002 0.000 0.014 201 L HN 0.488 nan 8.230 nan 0.000 0.091 202 P HA -0.039 nan 4.420 nan 0.000 0.213 202 P C 0.498 177.796 177.300 -0.003 0.000 1.169 202 P CA 1.806 64.904 63.100 -0.003 0.000 0.885 202 P CB 0.275 31.974 31.700 -0.003 0.000 0.779 203 E N -3.866 116.333 120.200 -0.002 0.000 1.614 203 E HA 0.041 4.391 4.350 0.001 0.000 0.178 203 E C 0.498 177.097 176.600 -0.001 0.000 0.742 203 E CA 0.421 56.820 56.400 -0.002 0.000 1.147 203 E CB -0.957 28.742 29.700 -0.002 0.000 3.484 203 E HN 0.107 nan 8.360 nan 0.000 0.547 204 A N 1.142 123.961 122.820 -0.001 0.000 2.250 204 A HA 0.201 4.521 4.320 0.001 0.000 0.208 204 A C 0.458 178.041 177.584 -0.001 0.000 1.254 204 A CA 0.454 52.490 52.037 -0.001 0.000 0.858 204 A CB 0.048 19.047 19.000 -0.001 0.000 0.820 204 A HN 0.091 nan 8.150 nan 0.000 0.484 205 L N -0.523 120.700 121.223 -0.000 0.000 2.513 205 L HA 0.473 4.813 4.340 0.001 0.000 0.261 205 L C -1.819 175.051 176.870 0.000 0.000 0.945 205 L CA -0.502 54.338 54.840 -0.000 0.000 0.848 205 L CB 1.763 43.822 42.059 0.000 0.000 1.334 205 L HN 0.154 nan 8.230 nan 0.000 0.407 206 N N 2.665 121.365 118.700 0.000 0.000 2.508 206 N HA 0.638 5.378 4.740 0.001 0.000 0.285 206 N C -1.312 174.199 175.510 0.001 0.000 1.144 206 N CA 0.224 53.275 53.050 0.001 0.000 0.978 206 N CB 0.821 39.308 38.487 0.001 0.000 1.180 206 N HN 0.539 nan 8.380 nan 0.000 0.484 207 D N -0.035 120.366 120.400 0.001 0.000 6.809 207 D HA -0.071 4.570 4.640 0.001 0.000 0.235 207 D C -1.297 175.004 176.300 0.002 0.000 1.943 207 D CA -0.176 53.825 54.000 0.002 0.000 1.792 207 D CB -0.260 40.541 40.800 0.002 0.000 0.671 207 D HN 0.545 nan 8.370 nan 0.000 0.355 208 D N 0.337 120.739 120.400 0.002 0.000 2.469 208 D HA 0.069 4.709 4.640 0.001 0.000 0.213 208 D C 1.733 178.035 176.300 0.003 0.000 1.135 208 D CA 0.954 54.955 54.000 0.002 0.000 0.834 208 D CB 0.486 41.287 40.800 0.002 0.000 1.009 208 D HN 0.462 nan 8.370 nan 0.000 0.507 209 T N -0.802 113.755 114.554 0.004 0.000 3.093 209 T HA -0.194 4.156 4.350 0.001 0.000 0.270 209 T C 0.863 175.567 174.700 0.006 0.000 1.170 209 T CA 0.290 62.393 62.100 0.006 0.000 1.072 209 T CB -0.577 68.295 68.868 0.006 0.000 0.863 209 T HN 0.220 nan 8.240 nan 0.000 0.562 210 R N 0.480 120.983 120.500 0.005 0.000 2.460 210 R HA 0.635 4.975 4.340 0.001 0.000 0.303 210 R C -3.091 173.211 176.300 0.005 0.000 0.968 210 R CA -2.337 53.767 56.100 0.006 0.000 0.889 210 R CB -0.065 30.238 30.300 0.005 0.000 1.123 210 R HN -0.058 nan 8.270 nan 0.000 0.455 211 P HA -0.145 nan 4.420 nan 0.000 0.261 211 P C -0.927 176.374 177.300 0.001 0.000 1.158 211 P CA 0.595 63.698 63.100 0.004 0.000 0.758 211 P CB 0.371 32.076 31.700 0.008 0.000 0.763 212 R N 1.155 121.653 120.500 -0.002 0.000 2.870 212 R HA 0.569 4.909 4.340 0.001 0.000 0.262 212 R C -1.009 175.286 176.300 -0.009 0.000 1.112 212 R CA -1.176 54.921 56.100 -0.005 0.000 0.976 212 R CB 1.217 31.514 30.300 -0.004 0.000 1.261 212 R HN 0.071 nan 8.270 nan 0.000 0.453 213 K N 0.876 121.269 120.400 -0.011 0.000 2.144 213 K HA 0.331 4.652 4.320 0.001 0.000 0.270 213 K C -0.511 176.079 176.600 -0.016 0.000 1.005 213 K CA -0.631 55.647 56.287 -0.016 0.000 0.932 213 K CB 0.899 33.390 32.500 -0.016 0.000 1.021 213 K HN 0.418 nan 8.250 nan 0.000 0.462 214 L N 4.374 125.585 121.223 -0.020 0.000 2.361 214 L HA 0.189 4.529 4.340 0.001 0.000 0.278 214 L C 0.431 177.290 176.870 -0.019 0.000 1.113 214 L CA 0.056 54.885 54.840 -0.020 0.000 0.849 214 L CB 0.465 42.510 42.059 -0.024 0.000 1.155 214 L HN 0.473 nan 8.230 nan 0.000 0.452 215 R N 4.411 124.902 120.500 -0.015 0.000 2.368 215 R HA 0.379 4.720 4.340 0.001 0.000 0.302 215 R C -2.296 173.996 176.300 -0.014 0.000 1.002 215 R CA -1.482 54.609 56.100 -0.014 0.000 0.929 215 R CB 1.214 31.508 30.300 -0.011 0.000 1.073 215 R HN 0.305 nan 8.270 nan 0.000 0.464 216 P HA 0.114 nan 4.420 nan 0.000 0.269 216 P C 0.372 177.665 177.300 -0.012 0.000 1.215 216 P CA 0.396 63.486 63.100 -0.016 0.000 0.780 216 P CB 0.956 32.646 31.700 -0.017 0.000 0.898 217 G N 1.193 109.986 108.800 -0.011 0.000 2.490 217 G HA2 -0.215 3.745 3.960 0.001 0.000 0.214 217 G HA3 -0.215 3.745 3.960 0.001 0.000 0.214 217 G C -0.131 174.766 174.900 -0.004 0.000 1.151 217 G CA -0.089 45.007 45.100 -0.007 0.000 0.684 217 G HN 0.578 nan 8.290 nan 0.000 0.518 218 D N 2.249 122.646 120.400 -0.005 0.000 2.583 218 D HA 0.428 5.068 4.640 0.001 0.000 0.232 218 D C 0.771 177.071 176.300 0.000 0.000 1.128 218 D CA 1.142 55.141 54.000 -0.003 0.000 0.859 218 D CB 0.676 41.473 40.800 -0.005 0.000 1.169 218 D HN 0.488 nan 8.370 nan 0.000 0.481 219 S N 2.706 118.409 115.700 0.005 0.000 2.448 219 S HA 0.470 4.941 4.470 0.001 0.000 0.279 219 S C -0.013 174.596 174.600 0.014 0.000 1.195 219 S CA -0.954 57.252 58.200 0.011 0.000 1.051 219 S CB 0.154 63.362 63.200 0.014 0.000 0.948 219 S HN 0.444 nan 8.310 nan 0.000 0.493 220 L N 1.384 122.616 121.223 0.016 0.000 2.301 220 L HA 0.819 5.160 4.340 0.001 0.000 0.264 220 L C -0.715 176.181 176.870 0.044 0.000 1.016 220 L CA -1.400 53.454 54.840 0.024 0.000 0.821 220 L CB 1.397 43.462 42.059 0.011 0.000 1.346 220 L HN 0.630 nan 8.230 nan 0.000 0.429 221 L N 2.642 123.908 121.223 0.072 0.000 2.325 221 L HA 0.882 5.222 4.340 0.001 0.000 0.279 221 L C -0.782 176.193 176.870 0.175 0.000 1.054 221 L CA -0.649 54.257 54.840 0.111 0.000 0.804 221 L CB 1.798 43.926 42.059 0.115 0.000 1.200 221 L HN 0.760 nan 8.230 nan 0.000 0.436 222 V N 2.705 122.730 119.914 0.186 0.000 3.178 222 V HA 0.472 4.592 4.120 0.001 0.000 0.302 222 V C -1.779 174.450 176.094 0.225 0.000 1.262 222 V CA -0.578 61.839 62.300 0.194 0.000 1.030 222 V CB 2.243 34.109 31.823 0.073 0.000 1.074 222 V HN 0.900 nan 8.190 nan 0.000 0.438 223 D N 2.663 123.213 120.400 0.250 0.000 2.795 223 D HA 0.207 4.848 4.640 0.001 0.000 0.335 223 D C 1.453 177.815 176.300 0.104 0.000 1.262 223 D CA 0.549 54.688 54.000 0.231 0.000 0.885 223 D CB 0.689 41.738 40.800 0.415 0.000 1.047 223 D HN 0.953 nan 8.370 nan 0.000 0.500 224 T N -1.274 113.319 114.554 0.064 0.000 2.795 224 T HA -0.277 4.073 4.350 0.001 0.000 0.266 224 T C 1.632 176.336 174.700 0.007 0.000 1.056 224 T CA 1.103 63.212 62.100 0.016 0.000 1.141 224 T CB -0.082 68.796 68.868 0.017 0.000 0.840 224 T HN 0.187 nan 8.240 nan 0.000 0.493 225 K N 0.540 120.964 120.400 0.039 0.000 2.525 225 K HA 0.385 4.705 4.320 0.001 0.000 0.192 225 K C 2.107 178.640 176.600 -0.111 0.000 1.029 225 K CA 0.559 56.889 56.287 0.071 0.000 1.029 225 K CB -0.033 32.577 32.500 0.182 0.000 0.814 225 K HN 0.545 nan 8.250 nan 0.000 0.503 226 A N -1.087 121.550 122.820 -0.305 0.000 2.009 226 A HA 0.355 4.676 4.320 0.001 0.000 0.197 226 A C 1.271 178.673 177.584 -0.303 0.000 1.471 226 A CA 0.682 52.202 52.037 -0.862 0.000 0.973 226 A CB 0.665 19.208 19.000 -0.761 0.000 1.020 226 A HN 0.248 nan 8.150 nan 0.000 0.476 227 G N -2.339 106.402 108.800 -0.099 0.000 2.198 227 G HA2 -0.122 3.838 3.960 0.001 0.000 0.156 227 G HA3 -0.122 3.838 3.960 0.001 0.000 0.156 227 G C -0.174 174.637 174.900 -0.148 0.000 1.012 227 G CA -0.037 45.004 45.100 -0.098 0.000 0.692 227 G HN 0.357 nan 8.290 nan 0.000 0.492 228 Y N 0.759 120.959 120.300 -0.166 0.000 2.534 228 Y HA 0.739 5.289 4.550 0.001 0.000 0.329 228 Y C 0.736 176.348 175.900 -0.481 0.000 1.154 228 Y CA 0.099 57.977 58.100 -0.370 0.000 1.192 228 Y CB 1.840 39.860 38.460 -0.733 0.000 1.275 228 Y HN 0.375 nan 8.280 nan 0.000 0.491 229 A N 0.547 123.196 122.820 -0.286 0.000 2.288 229 A HA 0.742 5.062 4.320 0.001 0.000 0.328 229 A C -1.048 176.295 177.584 -0.401 0.000 1.123 229 A CA -0.257 51.638 52.037 -0.236 0.000 0.861 229 A CB 0.506 19.453 19.000 -0.088 0.000 1.272 229 A HN 0.746 nan 8.150 nan 0.000 0.490 230 F N -1.014 118.916 119.950 -0.033 0.000 2.995 230 F HA 0.256 4.784 4.527 0.000 0.000 0.382 230 F C 0.327 176.010 175.800 -0.195 0.000 1.019 230 F CA 0.825 58.740 58.000 -0.142 0.000 1.078 230 F CB 0.734 39.704 39.000 -0.051 0.000 1.192 230 F HN 0.813 nan 8.300 nan 0.000 0.553 231 E N -0.555 119.685 120.200 0.067 0.000 2.381 231 E HA 0.272 4.623 4.350 0.001 0.000 0.281 231 E C -1.512 175.104 176.600 0.026 0.000 1.151 231 E CA -0.919 55.493 56.400 0.020 0.000 0.904 231 E CB 1.228 30.954 29.700 0.042 0.000 1.234 231 E HN 0.015 nan 8.360 nan 0.000 0.427 232 R N 1.059 121.567 120.500 0.012 0.000 2.607 232 R HA 0.605 4.945 4.340 0.001 0.000 0.261 232 R C -0.675 175.635 176.300 0.017 0.000 1.051 232 R CA -0.711 55.395 56.100 0.011 0.000 1.110 232 R CB 0.906 31.207 30.300 0.002 0.000 1.158 232 R HN 0.482 nan 8.270 nan 0.000 0.543 233 I N 3.301 123.879 120.570 0.014 0.000 2.478 233 I HA 0.275 4.445 4.170 0.001 0.000 0.287 233 I C -2.195 173.928 176.117 0.010 0.000 1.042 233 I CA -3.047 58.261 61.300 0.015 0.000 1.067 233 I CB 1.596 39.607 38.000 0.018 0.000 1.233 233 I HN 0.546 nan 8.210 nan 0.000 0.431 234 P HA -0.026 nan 4.420 nan 0.000 0.247 234 P C -0.123 177.181 177.300 0.007 0.000 1.141 234 P CA 0.096 63.200 63.100 0.007 0.000 0.858 234 P CB 0.306 32.011 31.700 0.007 0.000 0.804 235 L N 5.315 126.542 121.223 0.006 0.000 2.436 235 L HA 0.336 4.676 4.340 0.001 0.000 0.265 235 L C -0.602 176.270 176.870 0.004 0.000 1.168 235 L CA -0.246 54.597 54.840 0.005 0.000 0.815 235 L CB 1.392 43.453 42.059 0.004 0.000 1.109 235 L HN 0.045 nan 8.230 nan 0.000 0.462 236 V N 4.322 124.239 119.914 0.004 0.000 2.668 236 V HA 0.545 4.666 4.120 0.001 0.000 0.304 236 V C -2.142 173.953 176.094 0.003 0.000 1.071 236 V CA -0.830 61.472 62.300 0.003 0.000 0.894 236 V CB 1.549 33.374 31.823 0.003 0.000 1.008 236 V HN 0.869 nan 8.190 nan 0.000 0.425 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.101 63.100 0.002 0.000 0.800 237 P CB 0.000 31.701 31.700 0.002 0.000 0.726