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 3m9d_1_K 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 0.000 174.613 174.600 0.021 0.000 1.055 52 S CA 0.000 58.210 58.200 0.017 0.000 1.107 52 S CB 0.000 63.211 63.200 0.017 0.000 0.593 53 A N 2.738 125.577 122.820 0.033 0.000 2.346 53 A HA 0.312 4.632 4.320 0.000 0.000 0.242 53 A C 1.698 179.348 177.584 0.109 0.000 1.323 53 A CA -0.222 51.843 52.037 0.047 0.000 0.940 53 A CB -0.384 18.649 19.000 0.056 0.000 0.943 53 A HN 0.650 nan 8.150 nan 0.000 0.501 54 R N -0.376 120.174 120.500 0.082 0.000 2.206 54 R HA 0.026 4.366 4.340 0.000 0.000 0.198 54 R C 0.623 176.970 176.300 0.079 0.000 0.986 54 R CA 0.581 56.740 56.100 0.099 0.000 1.029 54 R CB -0.067 30.267 30.300 0.057 0.000 0.966 54 R HN 0.518 nan 8.270 nan 0.000 0.487 55 D N 0.872 121.295 120.400 0.039 0.000 2.117 55 D HA -0.080 4.560 4.640 0.000 0.000 0.198 55 D C 1.951 178.253 176.300 0.003 0.000 0.982 55 D CA 1.049 55.061 54.000 0.019 0.000 0.828 55 D CB 0.055 40.859 40.800 0.007 0.000 0.967 55 D HN 0.160 nan 8.370 nan 0.000 0.464 56 I N 0.405 120.956 120.570 -0.032 0.000 2.208 56 I HA -0.269 3.901 4.170 0.000 0.000 0.245 56 I C 2.150 178.197 176.117 -0.116 0.000 1.097 56 I CA 1.348 62.589 61.300 -0.098 0.000 1.363 56 I CB -0.433 37.462 38.000 -0.175 0.000 1.051 56 I HN 0.042 nan 8.210 nan 0.000 0.413 57 H N -0.420 118.650 119.070 -0.000 0.000 2.436 57 H HA -0.086 4.470 4.556 0.000 0.000 0.294 57 H C 2.244 177.572 175.328 -0.000 0.000 1.048 57 H CA 0.807 56.855 56.048 -0.000 0.000 1.353 57 H CB 0.127 29.889 29.762 -0.000 0.000 1.414 57 H HN 0.332 nan 8.280 nan 0.000 0.536 58 Q N 0.482 120.349 119.800 0.111 0.000 2.167 58 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 58 Q C 1.763 177.786 176.000 0.038 0.000 0.970 58 Q CA 0.941 56.780 55.803 0.060 0.000 0.855 58 Q CB 0.227 28.990 28.738 0.042 0.000 0.911 58 Q HN 0.523 nan 8.270 nan 0.000 0.438 59 L N -0.365 120.873 121.223 0.026 0.000 2.145 59 L HA -0.025 4.315 4.340 0.000 0.000 0.201 59 L C 2.079 178.957 176.870 0.012 0.000 1.075 59 L CA 0.525 55.372 54.840 0.012 0.000 0.773 59 L CB -0.354 41.704 42.059 -0.001 0.000 0.936 59 L HN 0.163 nan 8.230 nan 0.000 0.451 60 E N 0.378 120.585 120.200 0.010 0.000 2.339 60 E HA -0.264 4.086 4.350 0.000 0.000 0.201 60 E C 1.929 178.547 176.600 0.031 0.000 1.015 60 E CA 1.023 57.432 56.400 0.016 0.000 0.841 60 E CB 0.068 29.779 29.700 0.018 0.000 0.754 60 E HN 0.500 nan 8.360 nan 0.000 0.508 61 A N 0.645 123.487 122.820 0.036 0.000 1.871 61 A HA -0.040 4.280 4.320 0.000 0.000 0.211 61 A C 2.015 179.611 177.584 0.019 0.000 1.207 61 A CA 0.709 52.764 52.037 0.031 0.000 0.620 61 A CB -0.212 18.808 19.000 0.034 0.000 0.860 61 A HN 0.038 nan 8.150 nan 0.000 0.450 62 R N -0.346 120.163 120.500 0.016 0.000 2.120 62 R HA -0.057 4.283 4.340 0.000 0.000 0.234 62 R C 1.994 178.299 176.300 0.008 0.000 1.123 62 R CA 1.363 57.470 56.100 0.011 0.000 0.975 62 R CB -0.360 29.946 30.300 0.009 0.000 0.866 62 R HN 0.617 nan 8.270 nan 0.000 0.446 63 I N 0.853 121.428 120.570 0.008 0.000 2.127 63 I HA -0.327 3.843 4.170 0.000 0.000 0.241 63 I C 1.045 177.166 176.117 0.006 0.000 1.075 63 I CA 1.840 63.143 61.300 0.005 0.000 1.334 63 I CB -0.111 37.891 38.000 0.003 0.000 1.040 63 I HN 0.244 nan 8.210 nan 0.000 0.405 64 D N -0.269 120.137 120.400 0.009 0.000 2.269 64 D HA -0.126 4.513 4.640 0.000 0.000 0.208 64 D C 2.225 178.530 176.300 0.008 0.000 0.963 64 D CA 0.822 54.827 54.000 0.009 0.000 0.864 64 D CB 0.118 40.925 40.800 0.012 0.000 0.936 64 D HN 0.266 nan 8.370 nan 0.000 0.505 65 S N 0.123 115.828 115.700 0.008 0.000 2.348 65 S HA -0.081 4.389 4.470 0.000 0.000 0.221 65 S C 2.097 176.700 174.600 0.005 0.000 1.033 65 S CA 0.751 58.955 58.200 0.007 0.000 1.010 65 S CB -0.151 63.054 63.200 0.007 0.000 0.891 65 S HN 0.163 nan 8.310 nan 0.000 0.442 66 L N 1.056 122.281 121.223 0.005 0.000 2.027 66 L HA -0.013 4.327 4.340 0.000 0.000 0.206 66 L C 2.847 179.719 176.870 0.003 0.000 1.074 66 L CA 1.142 55.984 54.840 0.004 0.000 0.745 66 L CB -0.670 41.391 42.059 0.003 0.000 0.898 66 L HN 0.368 nan 8.230 nan 0.000 0.433 67 A N 0.048 122.870 122.820 0.003 0.000 2.084 67 A HA -0.202 4.118 4.320 0.000 0.000 0.221 67 A C 2.462 180.048 177.584 0.003 0.000 1.161 67 A CA 1.819 53.857 52.037 0.003 0.000 0.653 67 A CB -0.583 18.419 19.000 0.003 0.000 0.802 67 A HN 0.443 nan 8.150 nan 0.000 0.457 68 A N -0.239 122.584 122.820 0.003 0.000 1.854 68 A HA -0.055 4.265 4.320 0.000 0.000 0.214 68 A C 2.230 179.815 177.584 0.003 0.000 1.192 68 A CA 1.302 53.341 52.037 0.003 0.000 0.611 68 A CB -0.408 18.594 19.000 0.004 0.000 0.832 68 A HN 0.510 nan 8.150 nan 0.000 0.442 69 R N -0.178 120.324 120.500 0.003 0.000 2.081 69 R HA -0.074 4.266 4.340 0.000 0.000 0.235 69 R C 2.085 178.386 176.300 0.002 0.000 1.131 69 R CA 1.364 57.466 56.100 0.002 0.000 0.960 69 R CB -0.407 29.895 30.300 0.002 0.000 0.856 69 R HN 0.573 nan 8.270 nan 0.000 0.436 70 N N 0.353 119.054 118.700 0.002 0.000 2.272 70 N HA -0.144 4.596 4.740 0.000 0.000 0.185 70 N C 1.590 177.100 175.510 0.001 0.000 1.014 70 N CA 1.624 54.675 53.050 0.001 0.000 0.870 70 N CB 0.052 38.540 38.487 0.001 0.000 0.975 70 N HN 0.248 nan 8.380 nan 0.000 0.433 71 S N 0.748 116.449 115.700 0.001 0.000 2.461 71 S HA -0.068 4.402 4.470 0.000 0.000 0.228 71 S C 1.530 176.131 174.600 0.001 0.000 1.005 71 S CA 0.641 58.842 58.200 0.001 0.000 0.942 71 S CB 0.041 63.242 63.200 0.002 0.000 0.776 71 S HN 0.435 nan 8.310 nan 0.000 0.514 72 K N -0.087 120.314 120.400 0.001 0.000 2.373 72 K HA 0.419 4.739 4.320 0.000 0.000 0.200 72 K C 1.555 178.156 176.600 0.001 0.000 1.054 72 K CA -0.087 56.201 56.287 0.001 0.000 1.065 72 K CB -0.172 32.328 32.500 0.001 0.000 0.886 72 K HN 0.251 nan 8.250 nan 0.000 0.546 73 L N 0.879 122.103 121.223 0.001 0.000 2.034 73 L HA 0.135 4.475 4.340 0.000 0.000 0.203 73 L C 2.419 179.289 176.870 0.001 0.000 1.074 73 L CA 1.116 55.956 54.840 0.001 0.000 0.748 73 L CB -0.243 41.816 42.059 0.001 0.000 0.905 73 L HN 0.147 nan 8.230 nan 0.000 0.439 74 M N -0.316 119.285 119.600 0.001 0.000 2.610 74 M HA -0.261 4.219 4.480 0.000 0.000 0.257 74 M C 1.823 178.123 176.300 0.000 0.000 1.070 74 M CA 1.777 57.077 55.300 0.000 0.000 1.047 74 M CB -0.179 32.421 32.600 0.000 0.000 1.386 74 M HN 0.371 nan 8.290 nan 0.000 0.493 75 E N -1.774 118.426 120.200 0.000 0.000 2.364 75 E HA -0.049 4.301 4.350 0.000 0.000 0.203 75 E C 1.690 178.290 176.600 0.000 0.000 0.888 75 E CA 0.875 57.276 56.400 0.000 0.000 0.989 75 E CB -0.261 29.439 29.700 0.000 0.000 0.985 75 E HN 0.400 nan 8.360 nan 0.000 0.499 76 T N 0.249 114.804 114.554 0.000 0.000 2.746 76 T HA -0.151 4.199 4.350 0.000 0.000 0.267 76 T C 1.984 176.684 174.700 0.000 0.000 1.039 76 T CA 1.126 63.226 62.100 0.000 0.000 1.142 76 T CB -0.560 68.308 68.868 0.000 0.000 0.866 76 T HN 0.203 nan 8.240 nan 0.000 0.444 77 L N 0.727 121.950 121.223 0.000 0.000 1.997 77 L HA -0.147 4.193 4.340 0.000 0.000 0.216 77 L C 2.780 179.650 176.870 -0.000 0.000 1.074 77 L CA 1.820 56.660 54.840 0.000 0.000 0.763 77 L CB -0.408 41.651 42.059 0.000 0.000 0.890 77 L HN 0.136 nan 8.230 nan 0.000 0.434 78 K N -0.518 119.882 120.400 -0.000 0.000 2.442 78 K HA -0.217 4.103 4.320 0.000 0.000 0.198 78 K C 1.815 178.415 176.600 -0.000 0.000 1.044 78 K CA 1.268 57.554 56.287 -0.000 0.000 0.948 78 K CB 0.059 32.559 32.500 -0.000 0.000 0.762 78 K HN 0.558 nan 8.250 nan 0.000 0.472 79 E N -0.067 120.133 120.200 -0.000 0.000 2.079 79 E HA 0.004 4.354 4.350 0.000 0.000 0.191 79 E C 1.876 178.476 176.600 -0.000 0.000 0.961 79 E CA 0.494 56.894 56.400 -0.000 0.000 0.823 79 E CB 0.086 29.786 29.700 -0.000 0.000 0.789 79 E HN 0.194 nan 8.360 nan 0.000 0.459 80 A N 1.870 124.690 122.820 -0.000 0.000 1.933 80 A HA -0.183 4.137 4.320 0.000 0.000 0.218 80 A C 2.163 179.747 177.584 -0.000 0.000 1.175 80 A CA 1.256 53.293 52.037 -0.000 0.000 0.628 80 A CB -0.555 18.445 19.000 -0.000 0.000 0.814 80 A HN 0.100 nan 8.150 nan 0.000 0.444 81 R N -0.180 120.319 120.500 -0.000 0.000 2.127 81 R HA -0.174 4.166 4.340 0.000 0.000 0.238 81 R C 2.085 178.385 176.300 -0.000 0.000 1.134 81 R CA 2.016 58.116 56.100 -0.000 0.000 0.975 81 R CB -0.381 29.919 30.300 -0.000 0.000 0.865 81 R HN 0.749 nan 8.270 nan 0.000 0.447 82 Q N -0.282 119.517 119.800 -0.000 0.000 2.083 82 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 82 Q C 2.109 178.108 176.000 -0.000 0.000 0.969 82 Q CA 1.498 57.301 55.803 -0.000 0.000 0.838 82 Q CB 0.117 28.854 28.738 -0.000 0.000 0.900 82 Q HN 0.407 nan 8.270 nan 0.000 0.436 83 Q N -0.026 119.774 119.800 -0.000 0.000 2.245 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 83 Q C 1.947 177.947 176.000 -0.000 0.000 0.955 83 Q CA 0.541 56.344 55.803 -0.000 0.000 0.870 83 Q CB 0.125 28.863 28.738 -0.000 0.000 0.945 83 Q HN 0.337 nan 8.270 nan 0.000 0.461 84 L N 0.154 121.377 121.223 -0.000 0.000 2.056 84 L HA -0.155 4.185 4.340 0.000 0.000 0.207 84 L C 1.965 178.834 176.870 -0.001 0.000 1.078 84 L CA 0.909 55.749 54.840 -0.001 0.000 0.749 84 L CB -0.030 42.029 42.059 -0.001 0.000 0.901 84 L HN 0.269 nan 8.230 nan 0.000 0.433 85 L N -1.032 120.191 121.223 -0.001 0.000 2.456 85 L HA -0.132 4.208 4.340 0.000 0.000 0.224 85 L C 2.164 179.034 176.870 -0.001 0.000 1.148 85 L CA 0.913 55.752 54.840 -0.001 0.000 0.825 85 L CB -0.143 41.916 42.059 -0.001 0.000 0.937 85 L HN 0.325 nan 8.230 nan 0.000 0.450 86 A N -1.129 121.691 122.820 -0.001 0.000 1.920 86 A HA 0.057 4.377 4.320 0.000 0.000 0.209 86 A C 1.990 179.574 177.584 -0.000 0.000 1.229 86 A CA 0.178 52.215 52.037 -0.001 0.000 0.671 86 A CB -0.280 18.720 19.000 -0.000 0.000 0.886 86 A HN 0.215 nan 8.150 nan 0.000 0.461 87 L N -0.431 120.792 121.223 -0.000 0.000 1.970 87 L HA -0.169 4.171 4.340 0.000 0.000 0.212 87 L C 2.769 179.639 176.870 -0.000 0.000 1.071 87 L CA 1.914 56.754 54.840 -0.000 0.000 0.751 87 L CB -0.833 41.225 42.059 -0.000 0.000 0.889 87 L HN 0.455 nan 8.230 nan 0.000 0.432 88 R N 0.445 120.945 120.500 -0.000 0.000 2.117 88 R HA -0.241 4.099 4.340 0.000 0.000 0.243 88 R C 2.010 178.310 176.300 -0.000 0.000 1.143 88 R CA 1.668 57.767 56.100 -0.001 0.000 0.968 88 R CB -0.102 30.197 30.300 -0.001 0.000 0.863 88 R HN 0.265 nan 8.270 nan 0.000 0.444 89 E N 0.262 120.461 120.200 -0.000 0.000 2.333 89 E HA -0.158 4.192 4.350 0.000 0.000 0.198 89 E C 1.440 178.040 176.600 -0.000 0.000 1.007 89 E CA 1.064 57.464 56.400 -0.000 0.000 0.845 89 E CB 0.154 29.854 29.700 -0.001 0.000 0.766 89 E HN 0.272 nan 8.360 nan 0.000 0.507 90 E N -1.064 119.136 120.200 0.000 0.000 2.201 90 E HA 0.005 4.355 4.350 0.000 0.000 0.193 90 E C 1.965 178.566 176.600 0.001 0.000 0.957 90 E CA 0.388 56.788 56.400 0.001 0.000 0.858 90 E CB 0.279 29.979 29.700 0.000 0.000 0.816 90 E HN 0.149 nan 8.360 nan 0.000 0.475 91 V N 2.163 122.078 119.914 0.001 0.000 2.343 91 V HA -0.237 3.883 4.120 0.000 0.000 0.247 91 V C 1.696 177.790 176.094 0.001 0.000 1.051 91 V CA 1.947 64.248 62.300 0.001 0.000 1.036 91 V CB -0.426 31.397 31.823 0.000 0.000 0.654 91 V HN 0.112 nan 8.190 nan 0.000 0.451 92 D N 0.052 120.453 120.400 0.001 0.000 2.133 92 D HA -0.163 4.477 4.640 0.000 0.000 0.195 92 D C 2.322 178.623 176.300 0.002 0.000 0.997 92 D CA 1.200 55.200 54.000 0.001 0.000 0.840 92 D CB -0.278 40.522 40.800 0.000 0.000 0.947 92 D HN 0.337 nan 8.370 nan 0.000 0.452 93 R N -0.236 120.265 120.500 0.002 0.000 2.323 93 R HA 0.092 4.432 4.340 0.000 0.000 0.198 93 R C 1.841 178.143 176.300 0.003 0.000 0.988 93 R CA 0.036 56.138 56.100 0.002 0.000 1.041 93 R CB 0.070 30.371 30.300 0.001 0.000 0.926 93 R HN 0.255 nan 8.270 nan 0.000 0.476 94 L N -1.388 119.838 121.223 0.005 0.000 2.130 94 L HA 0.072 4.412 4.340 0.000 0.000 0.200 94 L C 2.502 179.378 176.870 0.010 0.000 1.075 94 L CA 1.105 55.949 54.840 0.007 0.000 0.768 94 L CB -0.595 41.468 42.059 0.007 0.000 0.933 94 L HN 0.214 nan 8.230 nan 0.000 0.451 95 G N -0.922 107.884 108.800 0.010 0.000 2.485 95 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 95 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 95 G C 0.880 175.789 174.900 0.015 0.000 1.115 95 G CA -0.012 45.096 45.100 0.015 0.000 0.751 95 G HN 0.327 nan 8.290 nan 0.000 0.567 96 Q N 1.484 121.289 119.800 0.009 0.000 2.286 96 Q HA 0.086 4.426 4.340 0.000 0.000 0.290 96 Q C -1.824 174.179 176.000 0.005 0.000 1.049 96 Q CA -1.448 54.358 55.803 0.005 0.000 0.923 96 Q CB 0.752 29.491 28.738 0.002 0.000 1.183 96 Q HN 0.158 nan 8.270 nan 0.000 0.383 97 P HA 0.016 nan 4.420 nan 0.000 0.271 97 P C -2.458 174.838 177.300 -0.007 0.000 1.233 97 P CA -0.753 62.344 63.100 -0.006 0.000 0.795 97 P CB -0.562 31.129 31.700 -0.014 0.000 0.936 98 P HA 0.221 nan 4.420 nan 0.000 0.275 98 P C -0.746 176.547 177.300 -0.013 0.000 1.228 98 P CA 0.030 63.118 63.100 -0.019 0.000 0.786 98 P CB 0.613 32.302 31.700 -0.020 0.000 0.927 99 S N 0.047 115.732 115.700 -0.026 0.000 2.540 99 S HA 0.688 5.158 4.470 0.000 0.000 0.275 99 S C -0.040 174.551 174.600 -0.015 0.000 1.123 99 S CA -0.598 57.601 58.200 -0.001 0.000 0.907 99 S CB 2.028 65.243 63.200 0.025 0.000 1.081 99 S HN 0.704 nan 8.310 nan 0.000 0.476 100 G N 0.455 109.289 108.800 0.058 0.000 2.552 100 G HA2 0.723 4.683 3.960 0.000 0.000 0.318 100 G HA3 0.723 4.683 3.960 0.000 0.000 0.318 100 G C -1.728 173.366 174.900 0.322 0.000 1.240 100 G CA -0.565 44.595 45.100 0.100 0.000 1.002 100 G HN 0.625 nan 8.290 nan 0.000 0.493 101 Y N -0.760 119.550 120.300 0.017 0.000 2.323 101 Y HA 0.459 5.009 4.550 0.000 0.000 0.322 101 Y C 0.603 176.528 175.900 0.042 0.000 1.133 101 Y CA -0.846 57.266 58.100 0.018 0.000 1.093 101 Y CB 2.223 40.690 38.460 0.013 0.000 1.203 101 Y HN 0.887 nan 8.280 nan 0.000 0.427 102 G N 1.730 110.598 108.800 0.114 0.000 3.008 102 G HA2 0.732 4.692 3.960 0.000 0.000 0.181 102 G HA3 0.732 4.692 3.960 0.000 0.000 0.181 102 G C -1.283 173.656 174.900 0.065 0.000 1.309 102 G CA -0.676 44.495 45.100 0.117 0.000 1.009 102 G HN 0.322 nan 8.290 nan 0.000 0.584 103 V N -0.113 119.848 119.914 0.079 0.000 2.925 103 V HA 0.534 4.654 4.120 0.000 0.000 0.311 103 V C -0.861 175.196 176.094 -0.061 0.000 1.104 103 V CA -0.646 61.647 62.300 -0.012 0.000 0.954 103 V CB 1.810 33.606 31.823 -0.045 0.000 1.022 103 V HN 0.773 nan 8.190 nan 0.000 0.427 104 L N 2.952 124.085 121.223 -0.150 0.000 2.307 104 L HA 0.585 4.925 4.340 0.000 0.000 0.284 104 L C -0.018 176.665 176.870 -0.312 0.000 1.023 104 L CA -0.040 54.704 54.840 -0.160 0.000 0.810 104 L CB 1.442 43.441 42.059 -0.100 0.000 1.231 104 L HN 0.632 nan 8.230 nan 0.000 0.423 105 L N 4.854 125.930 121.223 -0.244 0.000 2.425 105 L HA 0.642 4.982 4.340 0.000 0.000 0.215 105 L C 0.344 177.013 176.870 -0.335 0.000 1.065 105 L CA 0.865 55.508 54.840 -0.328 0.000 0.842 105 L CB 0.467 42.420 42.059 -0.177 0.000 1.033 105 L HN 0.829 nan 8.230 nan 0.000 0.474 106 A N -1.868 120.803 122.820 -0.248 0.000 2.605 106 A HA 0.566 4.886 4.320 0.000 0.000 0.294 106 A C -0.667 176.773 177.584 -0.241 0.000 1.062 106 A CA -0.400 51.478 52.037 -0.265 0.000 0.682 106 A CB 0.384 19.193 19.000 -0.318 0.000 1.278 106 A HN -0.013 nan 8.150 nan 0.000 0.410 107 T N 0.233 114.667 114.554 -0.200 0.000 2.884 107 T HA 0.558 4.908 4.350 0.000 0.000 0.298 107 T C -0.190 174.392 174.700 -0.196 0.000 0.998 107 T CA 0.273 62.293 62.100 -0.133 0.000 1.124 107 T CB 0.276 69.110 68.868 -0.056 0.000 0.931 107 T HN 0.608 nan 8.240 nan 0.000 0.531 108 H N 0.409 119.472 119.070 -0.012 0.000 2.569 108 H HA 0.295 4.851 4.556 0.000 0.000 0.357 108 H C 0.604 175.930 175.328 -0.003 0.000 1.153 108 H CA -0.913 55.132 56.048 -0.006 0.000 1.193 108 H CB 1.767 31.526 29.762 -0.005 0.000 1.602 108 H HN 0.861 nan 8.280 nan 0.000 0.523 109 D N -0.046 120.460 120.400 0.176 0.000 2.183 109 D HA -0.176 4.464 4.640 0.000 0.000 0.203 109 D C 0.640 176.966 176.300 0.044 0.000 0.969 109 D CA 0.836 54.884 54.000 0.080 0.000 0.842 109 D CB 0.190 41.028 40.800 0.063 0.000 0.957 109 D HN 0.606 nan 8.370 nan 0.000 0.484 110 D N -0.015 120.399 120.400 0.024 0.000 2.370 110 D HA 0.010 4.650 4.640 0.000 0.000 0.230 110 D C -0.463 175.841 176.300 0.006 0.000 1.143 110 D CA -0.155 53.844 54.000 -0.001 0.000 0.834 110 D CB -0.252 40.529 40.800 -0.033 0.000 0.944 110 D HN -0.009 nan 8.370 nan 0.000 0.504 111 D N 0.536 120.951 120.400 0.025 0.000 2.800 111 D HA -0.112 4.528 4.640 0.000 0.000 0.248 111 D C -0.693 175.625 176.300 0.029 0.000 1.091 111 D CA 1.177 55.192 54.000 0.025 0.000 0.746 111 D CB -1.494 39.313 40.800 0.012 0.000 1.062 111 D HN 0.537 nan 8.370 nan 0.000 0.431 112 T N -3.231 111.359 114.554 0.060 0.000 2.894 112 T HA 0.800 5.150 4.350 0.000 0.000 0.309 112 T C -0.377 174.399 174.700 0.126 0.000 1.208 112 T CA -0.567 61.580 62.100 0.079 0.000 1.016 112 T CB 2.536 71.436 68.868 0.053 0.000 1.192 112 T HN 0.404 nan 8.240 nan 0.000 0.491 113 V N -1.106 118.866 119.914 0.095 0.000 3.087 113 V HA 0.663 4.783 4.120 0.000 0.000 0.306 113 V C -1.462 174.657 176.094 0.042 0.000 1.187 113 V CA -1.165 61.168 62.300 0.056 0.000 0.999 113 V CB 2.085 33.913 31.823 0.007 0.000 1.049 113 V HN 0.903 nan 8.190 nan 0.000 0.431 114 D N 2.619 123.010 120.400 -0.016 0.000 2.422 114 D HA 0.531 5.171 4.640 0.000 0.000 0.227 114 D C 0.259 176.543 176.300 -0.027 0.000 1.190 114 D CA 0.254 54.243 54.000 -0.019 0.000 0.905 114 D CB 1.195 41.956 40.800 -0.064 0.000 1.034 114 D HN 0.705 nan 8.370 nan 0.000 0.507 115 V N -0.060 119.860 119.914 0.010 0.000 3.267 115 V HA 0.643 4.763 4.120 0.000 0.000 0.317 115 V C -0.292 175.871 176.094 0.114 0.000 1.131 115 V CA -1.121 61.202 62.300 0.038 0.000 1.031 115 V CB 1.527 33.370 31.823 0.035 0.000 1.159 115 V HN 0.249 nan 8.190 nan 0.000 0.454 116 F N 0.279 120.207 119.950 -0.036 0.000 2.561 116 F HA 0.702 5.229 4.527 0.000 0.000 0.313 116 F C -0.381 175.423 175.800 0.006 0.000 1.126 116 F CA 0.160 58.154 58.000 -0.010 0.000 0.918 116 F CB 1.990 40.978 39.000 -0.020 0.000 1.199 116 F HN 0.891 nan 8.300 nan 0.000 0.444 117 T N 2.829 117.413 114.554 0.051 0.000 3.193 117 T HA 0.363 4.713 4.350 0.000 0.000 0.332 117 T C -0.738 173.963 174.700 0.002 0.000 1.208 117 T CA -0.319 61.840 62.100 0.097 0.000 1.080 117 T CB 1.053 69.963 68.868 0.070 0.000 1.180 117 T HN 0.806 nan 8.240 nan 0.000 0.469 118 S N 2.704 118.444 115.700 0.066 0.000 3.356 118 S HA -0.076 4.394 4.470 0.000 0.000 0.376 118 S C 1.580 176.140 174.600 -0.067 0.000 0.924 118 S CA 1.718 59.935 58.200 0.028 0.000 1.316 118 S CB -1.650 61.557 63.200 0.011 0.000 0.922 118 S HN 2.407 nan 8.310 nan 0.000 0.553 119 G N 0.724 109.478 108.800 -0.076 0.000 2.284 119 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 119 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 119 G C -0.042 174.507 174.900 -0.585 0.000 0.997 119 G CA 0.695 45.690 45.100 -0.175 0.000 0.621 119 G HN 1.032 nan 8.290 nan 0.000 0.534 120 R N -0.335 119.772 120.500 -0.656 0.000 2.892 120 R HA 0.796 5.136 4.340 0.000 0.000 0.265 120 R C -0.387 175.550 176.300 -0.605 0.000 1.025 120 R CA -1.110 54.665 56.100 -0.542 0.000 0.982 120 R CB 1.444 31.599 30.300 -0.242 0.000 1.185 120 R HN 0.101 nan 8.270 nan 0.000 0.484 121 K N 1.208 121.413 120.400 -0.324 0.000 2.249 121 K HA 0.309 4.629 4.320 0.000 0.000 0.280 121 K C -0.550 175.998 176.600 -0.087 0.000 1.033 121 K CA 0.172 56.374 56.287 -0.142 0.000 0.946 121 K CB 0.882 33.379 32.500 -0.005 0.000 1.005 121 K HN 0.421 nan 8.250 nan 0.000 0.469 122 M N 2.687 122.261 119.600 -0.043 0.000 2.238 122 M HA 0.251 4.731 4.480 0.000 0.000 0.278 122 M C -0.917 175.390 176.300 0.011 0.000 1.040 122 M CA -0.512 54.776 55.300 -0.020 0.000 0.969 122 M CB 2.386 34.964 32.600 -0.035 0.000 1.694 122 M HN 0.438 nan 8.290 nan 0.000 0.472 123 R N 2.488 123.003 120.500 0.025 0.000 2.254 123 R HA 0.772 5.112 4.340 0.000 0.000 0.318 123 R C -1.590 174.729 176.300 0.032 0.000 1.031 123 R CA -0.281 55.848 56.100 0.049 0.000 0.905 123 R CB 1.154 31.498 30.300 0.073 0.000 1.050 123 R HN 0.655 nan 8.270 nan 0.000 0.456 124 L N 1.961 123.205 121.223 0.035 0.000 2.409 124 L HA 0.407 4.747 4.340 0.000 0.000 0.262 124 L C -0.425 176.458 176.870 0.021 0.000 0.992 124 L CA -0.581 54.272 54.840 0.021 0.000 0.817 124 L CB 2.694 44.764 42.059 0.018 0.000 1.350 124 L HN 0.677 nan 8.230 nan 0.000 0.411 125 T N -0.368 114.195 114.554 0.014 0.000 2.794 125 T HA 0.446 4.796 4.350 0.000 0.000 0.296 125 T C -0.006 174.701 174.700 0.010 0.000 0.949 125 T CA -0.749 61.357 62.100 0.011 0.000 1.101 125 T CB 0.194 69.066 68.868 0.006 0.000 0.905 125 T HN 0.656 nan 8.240 nan 0.000 0.516 126 C N 1.541 120.847 119.300 0.010 0.000 2.470 126 C HA 0.834 5.294 4.460 0.000 0.000 0.341 126 C C 0.719 175.712 174.990 0.005 0.000 1.190 126 C CA -1.139 57.883 59.018 0.007 0.000 1.904 126 C CB 1.001 28.745 27.740 0.006 0.000 2.354 126 C HN 0.889 nan 8.230 nan 0.000 0.509 127 S N 1.937 117.638 115.700 0.003 0.000 2.548 127 S HA 0.339 4.809 4.470 0.000 0.000 0.277 127 S C -1.098 173.503 174.600 0.001 0.000 1.315 127 S CA -0.690 57.511 58.200 0.002 0.000 1.050 127 S CB 0.687 63.888 63.200 0.001 0.000 0.918 127 S HN 0.722 nan 8.310 nan 0.000 0.497 128 P HA -0.163 nan 4.420 nan 0.000 0.219 128 P C 0.883 178.182 177.300 -0.001 0.000 1.153 128 P CA 1.186 64.286 63.100 0.000 0.000 0.865 128 P CB -0.037 31.663 31.700 0.000 0.000 0.788 129 N N -1.388 117.311 118.700 -0.002 0.000 2.586 129 N HA -0.099 4.641 4.740 0.000 0.000 0.191 129 N C 0.322 175.828 175.510 -0.007 0.000 1.085 129 N CA 0.719 53.767 53.050 -0.004 0.000 0.921 129 N CB -0.403 38.081 38.487 -0.004 0.000 0.954 129 N HN 0.118 nan 8.380 nan 0.000 0.448 130 I N 0.426 120.993 120.570 -0.006 0.000 2.441 130 I HA 0.084 4.254 4.170 0.000 0.000 0.295 130 I C -0.140 175.973 176.117 -0.006 0.000 0.994 130 I CA -1.532 59.764 61.300 -0.008 0.000 1.144 130 I CB 1.508 39.503 38.000 -0.009 0.000 1.314 130 I HN -0.127 nan 8.210 nan 0.000 0.445 131 D N 6.347 126.741 120.400 -0.010 0.000 2.441 131 D HA 0.130 4.770 4.640 0.000 0.000 0.243 131 D C 1.134 177.432 176.300 -0.004 0.000 1.257 131 D CA 0.173 54.168 54.000 -0.008 0.000 1.027 131 D CB 0.843 41.636 40.800 -0.012 0.000 1.084 131 D HN 0.656 nan 8.370 nan 0.000 0.514 132 A N 3.799 126.620 122.820 0.001 0.000 1.896 132 A HA -0.189 4.131 4.320 0.000 0.000 0.220 132 A C 1.822 179.411 177.584 0.008 0.000 1.206 132 A CA 2.193 54.234 52.037 0.006 0.000 0.647 132 A CB -0.173 18.834 19.000 0.011 0.000 0.828 132 A HN 0.593 nan 8.150 nan 0.000 0.455 133 A N -1.133 121.692 122.820 0.008 0.000 2.508 133 A HA 0.408 4.728 4.320 0.000 0.000 0.257 133 A C 1.621 179.211 177.584 0.010 0.000 1.226 133 A CA 0.988 53.032 52.037 0.011 0.000 0.947 133 A CB -0.282 18.728 19.000 0.015 0.000 1.079 133 A HN 0.948 nan 8.150 nan 0.000 0.531 134 S N -0.074 115.629 115.700 0.006 0.000 2.671 134 S HA 0.264 4.734 4.470 0.000 0.000 0.220 134 S C 0.282 174.884 174.600 0.004 0.000 0.951 134 S CA -0.219 57.984 58.200 0.006 0.000 0.932 134 S CB -0.719 62.480 63.200 -0.002 0.000 0.777 134 S HN 0.365 nan 8.310 nan 0.000 0.508 135 L N 2.946 124.171 121.223 0.003 0.000 2.334 135 L HA 0.300 4.640 4.340 0.000 0.000 0.286 135 L C 0.190 177.076 176.870 0.027 0.000 1.108 135 L CA -0.474 54.366 54.840 0.001 0.000 0.875 135 L CB 0.391 42.443 42.059 -0.012 0.000 1.246 135 L HN 0.200 nan 8.230 nan 0.000 0.439 136 K N 3.406 123.841 120.400 0.059 0.000 2.436 136 K HA 0.087 4.407 4.320 0.000 0.000 0.275 136 K C -0.108 176.569 176.600 0.129 0.000 0.999 136 K CA -0.195 56.163 56.287 0.119 0.000 0.980 136 K CB 0.568 33.188 32.500 0.199 0.000 0.919 136 K HN 0.367 nan 8.250 nan 0.000 0.484 137 K N 1.174 121.649 120.400 0.125 0.000 2.412 137 K HA 0.072 4.392 4.320 0.000 0.000 0.284 137 K C 0.433 177.150 176.600 0.195 0.000 1.046 137 K CA 0.492 56.844 56.287 0.109 0.000 0.999 137 K CB 0.500 33.072 32.500 0.120 0.000 0.941 137 K HN 0.859 nan 8.250 nan 0.000 0.474 138 G N 2.780 111.564 108.800 -0.027 0.000 2.546 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.285 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.285 138 G C -0.588 174.460 174.900 0.247 0.000 1.105 138 G CA -0.408 44.603 45.100 -0.149 0.000 1.189 138 G HN 0.579 nan 8.290 nan 0.000 0.534 139 Q N 0.567 120.472 119.800 0.176 0.000 2.290 139 Q HA 0.480 4.820 4.340 0.000 0.000 0.269 139 Q C 0.424 176.422 176.000 -0.003 0.000 1.016 139 Q CA -0.593 55.361 55.803 0.252 0.000 0.754 139 Q CB 1.113 29.927 28.738 0.127 0.000 1.247 139 Q HN 0.379 nan 8.270 nan 0.000 0.451 140 T N 2.598 117.105 114.554 -0.079 0.000 2.656 140 T HA 0.057 4.407 4.350 0.000 0.000 0.258 140 T C 0.373 174.909 174.700 -0.273 0.000 1.020 140 T CA 0.330 62.301 62.100 -0.216 0.000 1.191 140 T CB -0.474 68.209 68.868 -0.309 0.000 1.004 140 T HN 0.446 nan 8.240 nan 0.000 0.498 141 V N 1.441 121.209 119.914 -0.243 0.000 3.181 141 V HA 0.837 4.957 4.120 0.000 0.000 0.314 141 V C -0.307 175.635 176.094 -0.255 0.000 1.173 141 V CA -1.532 60.635 62.300 -0.222 0.000 1.052 141 V CB 2.237 33.994 31.823 -0.110 0.000 1.123 141 V HN 0.806 nan 8.190 nan 0.000 0.454 142 R N 0.519 120.943 120.500 -0.127 0.000 2.686 142 R HA 0.816 5.156 4.340 0.000 0.000 0.283 142 R C -2.145 174.199 176.300 0.073 0.000 0.978 142 R CA -0.674 55.443 56.100 0.028 0.000 0.897 142 R CB 1.848 32.197 30.300 0.081 0.000 1.192 142 R HN 0.787 nan 8.270 nan 0.000 0.457 143 L N 3.503 124.800 121.223 0.122 0.000 2.401 143 L HA 0.448 4.788 4.340 0.000 0.000 0.266 143 L C -0.002 176.905 176.870 0.063 0.000 0.991 143 L CA -0.950 53.934 54.840 0.073 0.000 0.818 143 L CB 1.644 43.740 42.059 0.062 0.000 1.321 143 L HN 0.709 nan 8.230 nan 0.000 0.413 144 N N 0.739 119.463 118.700 0.039 0.000 2.364 144 N HA 0.135 4.875 4.740 0.000 0.000 0.264 144 N C 0.583 176.106 175.510 0.022 0.000 1.263 144 N CA -0.330 52.737 53.050 0.027 0.000 0.959 144 N CB 0.782 39.280 38.487 0.019 0.000 1.204 144 N HN 0.776 nan 8.380 nan 0.000 0.550 145 E N 0.149 120.357 120.200 0.014 0.000 2.017 145 E HA -0.184 4.166 4.350 0.000 0.000 0.220 145 E C 0.160 176.766 176.600 0.011 0.000 1.032 145 E CA 1.994 58.400 56.400 0.010 0.000 0.888 145 E CB -0.500 29.204 29.700 0.006 0.000 0.801 145 E HN 0.751 nan 8.360 nan 0.000 0.503 146 A N 1.038 123.863 122.820 0.008 0.000 2.639 146 A HA 0.181 4.501 4.320 0.000 0.000 0.295 146 A C -0.386 177.204 177.584 0.010 0.000 1.443 146 A CA -0.071 51.971 52.037 0.007 0.000 1.117 146 A CB -0.956 18.047 19.000 0.005 0.000 1.098 146 A HN 0.320 nan 8.150 nan 0.000 0.552 147 L N 2.417 123.647 121.223 0.012 0.000 2.884 147 L HA -0.084 4.256 4.340 0.000 0.000 0.294 147 L C 0.493 177.372 176.870 0.015 0.000 1.164 147 L CA 1.087 55.937 54.840 0.017 0.000 0.918 147 L CB -0.973 41.095 42.059 0.015 0.000 1.281 147 L HN 0.576 nan 8.230 nan 0.000 0.478 148 T N 2.250 116.814 114.554 0.017 0.000 3.071 148 T HA 0.432 4.782 4.350 0.000 0.000 0.311 148 T C -0.226 174.483 174.700 0.015 0.000 1.042 148 T CA -0.736 61.373 62.100 0.014 0.000 1.028 148 T CB 1.592 70.467 68.868 0.011 0.000 1.068 148 T HN 0.230 nan 8.240 nan 0.000 0.451 149 V N 3.577 123.497 119.914 0.011 0.000 2.572 149 V HA 0.212 4.332 4.120 0.000 0.000 0.291 149 V C 1.342 177.438 176.094 0.003 0.000 1.039 149 V CA -0.074 62.230 62.300 0.006 0.000 1.055 149 V CB 0.659 32.479 31.823 -0.004 0.000 0.969 149 V HN 0.878 nan 8.190 nan 0.000 0.482 150 V N 0.428 120.345 119.914 0.004 0.000 3.485 150 V HA 0.467 4.587 4.120 0.000 0.000 0.280 150 V C 0.299 176.390 176.094 -0.005 0.000 1.495 150 V CA 0.195 62.497 62.300 0.004 0.000 1.018 150 V CB -0.085 31.747 31.823 0.015 0.000 0.818 150 V HN 0.865 nan 8.190 nan 0.000 0.436 151 E N -0.066 120.124 120.200 -0.018 0.000 2.460 151 E HA 0.806 5.156 4.350 0.000 0.000 0.277 151 E C -1.511 175.047 176.600 -0.070 0.000 1.010 151 E CA -0.349 56.029 56.400 -0.037 0.000 0.838 151 E CB 2.480 32.164 29.700 -0.027 0.000 1.448 151 E HN 0.366 nan 8.360 nan 0.000 0.462 152 A N 0.268 123.035 122.820 -0.088 0.000 2.386 152 A HA 0.820 5.140 4.320 0.000 0.000 0.311 152 A C -0.331 177.151 177.584 -0.170 0.000 1.068 152 A CA 0.123 52.084 52.037 -0.128 0.000 0.743 152 A CB 1.703 20.639 19.000 -0.107 0.000 1.258 152 A HN 0.568 nan 8.150 nan 0.000 0.429 153 G N -0.450 108.207 108.800 -0.239 0.000 3.262 153 G HA2 0.642 4.602 3.960 0.000 0.000 0.229 153 G HA3 0.642 4.602 3.960 0.000 0.000 0.229 153 G C 0.316 174.986 174.900 -0.384 0.000 1.280 153 G CA 0.411 45.343 45.100 -0.279 0.000 0.951 153 G HN 1.008 nan 8.290 nan 0.000 0.589 154 T N -1.679 112.629 114.554 -0.410 0.000 3.485 154 T HA 0.546 4.896 4.350 0.000 0.000 0.237 154 T C -0.725 173.542 174.700 -0.721 0.000 0.947 154 T CA -0.024 61.703 62.100 -0.623 0.000 1.490 154 T CB 0.361 69.016 68.868 -0.355 0.000 2.655 154 T HN 0.118 nan 8.240 nan 0.000 0.416 155 F N 1.594 121.389 119.950 -0.258 0.000 2.676 155 F HA 0.521 5.048 4.527 0.000 0.000 0.371 155 F C -0.044 175.473 175.800 -0.472 0.000 1.141 155 F CA -1.981 55.753 58.000 -0.443 0.000 1.133 155 F CB 0.304 39.114 39.000 -0.317 0.000 1.376 155 F HN 0.558 nan 8.300 nan 0.000 0.491 156 E N 2.095 122.076 120.200 -0.365 0.000 3.666 156 E HA 0.035 4.385 4.350 0.000 0.000 0.292 156 E C 0.210 176.693 176.600 -0.194 0.000 0.764 156 E CA 0.807 57.031 56.400 -0.292 0.000 1.027 156 E CB 0.340 29.802 29.700 -0.397 0.000 0.873 156 E HN 0.648 nan 8.360 nan 0.000 0.551 157 A N 4.133 126.929 122.820 -0.040 0.000 2.855 157 A HA 0.452 4.772 4.320 0.000 0.000 0.301 157 A C -0.940 176.679 177.584 0.058 0.000 1.076 157 A CA 0.010 52.060 52.037 0.022 0.000 1.004 157 A CB -0.025 18.988 19.000 0.021 0.000 1.152 157 A HN 0.432 nan 8.150 nan 0.000 0.531 158 V N -3.885 116.080 119.914 0.085 0.000 3.077 158 V HA 0.980 5.100 4.120 0.000 0.000 0.299 158 V C 0.234 176.387 176.094 0.098 0.000 1.276 158 V CA -0.169 62.178 62.300 0.079 0.000 0.993 158 V CB 0.888 32.745 31.823 0.057 0.000 1.076 158 V HN 1.718 nan 8.190 nan 0.000 0.434 159 G N 1.715 110.558 108.800 0.072 0.000 2.217 159 G HA2 0.040 4.000 3.960 0.000 0.000 0.173 159 G HA3 0.040 4.000 3.960 0.000 0.000 0.173 159 G C -0.695 174.232 174.900 0.045 0.000 1.324 159 G CA -0.047 45.090 45.100 0.063 0.000 1.225 159 G HN 1.121 nan 8.290 nan 0.000 0.494 160 E N 0.438 120.664 120.200 0.043 0.000 2.344 160 E HA 0.378 4.728 4.350 0.000 0.000 0.270 160 E C -0.356 176.264 176.600 0.033 0.000 1.021 160 E CA -0.470 55.946 56.400 0.026 0.000 0.887 160 E CB 0.405 30.128 29.700 0.038 0.000 0.997 160 E HN 0.254 nan 8.360 nan 0.000 0.429 161 I N 3.702 124.287 120.570 0.024 0.000 2.312 161 I HA 0.137 4.307 4.170 0.000 0.000 0.290 161 I C -0.270 175.872 176.117 0.042 0.000 1.008 161 I CA -0.099 61.219 61.300 0.030 0.000 1.226 161 I CB 0.959 38.972 38.000 0.022 0.000 1.371 161 I HN 0.332 nan 8.210 nan 0.000 0.468 162 S N 4.421 120.141 115.700 0.034 0.000 2.537 162 S HA 0.620 5.090 4.470 0.000 0.000 0.301 162 S C 0.176 174.784 174.600 0.014 0.000 1.092 162 S CA -0.675 57.544 58.200 0.032 0.000 1.048 162 S CB 1.828 65.039 63.200 0.019 0.000 1.053 162 S HN 0.667 nan 8.310 nan 0.000 0.501 163 T N 1.552 116.113 114.554 0.012 0.000 2.922 163 T HA 0.639 4.989 4.350 0.000 0.000 0.285 163 T C -0.220 174.474 174.700 -0.010 0.000 1.005 163 T CA -0.942 61.159 62.100 0.002 0.000 1.061 163 T CB 0.522 69.393 68.868 0.005 0.000 1.007 163 T HN 0.426 nan 8.240 nan 0.000 0.502 164 L N 0.135 121.348 121.223 -0.016 0.000 2.330 164 L HA 0.668 5.008 4.340 0.000 0.000 0.271 164 L C 0.703 177.557 176.870 -0.027 0.000 1.013 164 L CA -1.281 53.544 54.840 -0.027 0.000 0.816 164 L CB 1.396 43.435 42.059 -0.033 0.000 1.287 164 L HN 0.831 nan 8.230 nan 0.000 0.435 165 R N 0.350 120.830 120.500 -0.033 0.000 2.121 165 R HA 0.261 4.601 4.340 0.000 0.000 0.206 165 R C -0.386 175.894 176.300 -0.032 0.000 1.094 165 R CA 0.978 57.059 56.100 -0.031 0.000 1.055 165 R CB 0.661 30.942 30.300 -0.033 0.000 0.964 165 R HN 0.937 nan 8.270 nan 0.000 0.473 166 E N -0.232 119.945 120.200 -0.039 0.000 2.392 166 E HA 0.138 4.488 4.350 0.000 0.000 0.281 166 E C -0.619 175.952 176.600 -0.049 0.000 1.088 166 E CA -0.751 55.626 56.400 -0.039 0.000 0.850 166 E CB 0.821 30.500 29.700 -0.036 0.000 1.267 166 E HN 0.122 nan 8.360 nan 0.000 0.438 167 I N -0.838 119.704 120.570 -0.048 0.000 3.468 167 I HA 0.524 4.694 4.170 0.000 0.000 0.276 167 I C -0.150 175.934 176.117 -0.054 0.000 1.182 167 I CA -1.028 60.239 61.300 -0.056 0.000 0.881 167 I CB 0.269 38.236 38.000 -0.054 0.000 1.609 167 I HN 0.398 nan 8.210 nan 0.000 0.780 168 L N -0.316 120.873 121.223 -0.056 0.000 2.283 168 L HA 0.480 4.820 4.340 0.000 0.000 0.259 168 L C 1.416 178.263 176.870 -0.038 0.000 1.027 168 L CA -0.738 54.069 54.840 -0.055 0.000 0.828 168 L CB 1.778 43.791 42.059 -0.076 0.000 1.380 168 L HN 0.881 nan 8.230 nan 0.000 0.425 169 A N 0.386 123.185 122.820 -0.036 0.000 1.894 169 A HA -0.308 4.012 4.320 0.000 0.000 0.220 169 A C 1.543 179.122 177.584 -0.007 0.000 1.237 169 A CA 2.813 54.837 52.037 -0.023 0.000 0.660 169 A CB -0.839 18.145 19.000 -0.027 0.000 0.835 169 A HN 0.927 nan 8.150 nan 0.000 0.461 170 D N -1.731 118.663 120.400 -0.010 0.000 2.263 170 D HA 0.183 4.824 4.640 0.000 0.000 0.208 170 D C 1.648 178.002 176.300 0.090 0.000 0.971 170 D CA 1.707 55.730 54.000 0.039 0.000 0.867 170 D CB -0.305 40.495 40.800 0.001 0.000 0.929 170 D HN 0.745 nan 8.370 nan 0.000 0.492 171 G N -0.221 108.588 108.800 0.014 0.000 2.249 171 G HA2 -0.412 3.548 3.960 0.000 0.000 0.269 171 G HA3 -0.412 3.548 3.960 0.000 0.000 0.269 171 G C 1.025 175.877 174.900 -0.081 0.000 0.979 171 G CA 0.962 46.042 45.100 -0.034 0.000 0.644 171 G HN 0.467 nan 8.290 nan 0.000 0.546 172 H N -0.059 119.000 119.070 -0.017 0.000 2.563 172 H HA 0.181 4.737 4.556 0.000 0.000 0.264 172 H C 1.374 176.682 175.328 -0.033 0.000 0.957 172 H CA 0.713 56.775 56.048 0.023 0.000 1.173 172 H CB 0.561 30.395 29.762 0.120 0.000 1.420 172 H HN 0.414 nan 8.280 nan 0.000 0.551 173 R N 0.079 120.564 120.500 -0.025 0.000 2.686 173 R HA 0.680 5.020 4.340 0.000 0.000 0.283 173 R C -1.118 175.100 176.300 -0.137 0.000 0.978 173 R CA -0.637 55.365 56.100 -0.162 0.000 0.897 173 R CB 2.736 32.846 30.300 -0.316 0.000 1.192 173 R HN 0.021 nan 8.270 nan 0.000 0.457 174 A N 2.097 124.829 122.820 -0.147 0.000 2.515 174 A HA 0.585 4.905 4.320 0.000 0.000 0.296 174 A C -1.667 175.851 177.584 -0.109 0.000 1.094 174 A CA -0.694 51.276 52.037 -0.112 0.000 0.718 174 A CB 1.568 20.513 19.000 -0.092 0.000 1.307 174 A HN 0.524 nan 8.150 nan 0.000 0.408 175 L N 1.628 122.800 121.223 -0.086 0.000 2.265 175 L HA 0.564 4.904 4.340 0.000 0.000 0.288 175 L C -0.702 176.130 176.870 -0.062 0.000 1.058 175 L CA 0.080 54.875 54.840 -0.075 0.000 0.809 175 L CB 1.268 43.288 42.059 -0.064 0.000 1.179 175 L HN 0.453 nan 8.230 nan 0.000 0.429 176 V N 5.421 125.299 119.914 -0.060 0.000 2.459 176 V HA 0.459 4.579 4.120 0.000 0.000 0.295 176 V C -0.215 175.856 176.094 -0.039 0.000 1.029 176 V CA -0.865 61.407 62.300 -0.047 0.000 0.874 176 V CB 1.779 33.572 31.823 -0.048 0.000 0.985 176 V HN 0.433 nan 8.190 nan 0.000 0.438 177 V N 4.150 124.047 119.914 -0.029 0.000 2.427 177 V HA 0.764 4.884 4.120 0.000 0.000 0.286 177 V C 0.849 176.936 176.094 -0.011 0.000 1.034 177 V CA 0.621 62.904 62.300 -0.028 0.000 0.893 177 V CB 1.462 33.270 31.823 -0.026 0.000 0.982 177 V HN 1.032 nan 8.190 nan 0.000 0.452 178 G N 3.824 112.611 108.800 -0.021 0.000 3.137 178 G HA2 0.165 4.125 3.960 0.000 0.000 0.163 178 G HA3 0.165 4.125 3.960 0.000 0.000 0.163 178 G C 0.837 175.767 174.900 0.050 0.000 1.602 178 G CA 0.746 45.867 45.100 0.035 0.000 1.067 178 G HN 0.837 nan 8.290 nan 0.000 0.568 179 H N -1.343 117.725 119.070 -0.004 0.000 2.506 179 H HA 0.317 4.873 4.556 0.000 0.000 0.289 179 H C 1.934 177.261 175.328 -0.002 0.000 1.009 179 H CA 0.735 56.782 56.048 -0.001 0.000 1.303 179 H CB -0.440 29.324 29.762 0.002 0.000 1.453 179 H HN 0.385 nan 8.280 nan 0.000 0.526 180 A N 1.263 123.816 122.820 -0.444 0.000 2.310 180 A HA 0.083 4.403 4.320 0.000 0.000 0.230 180 A C -0.353 177.144 177.584 -0.145 0.000 1.294 180 A CA 0.369 52.264 52.037 -0.237 0.000 0.898 180 A CB -0.827 17.997 19.000 -0.292 0.000 0.917 180 A HN 0.445 nan 8.150 nan 0.000 0.491 181 D N -0.509 119.824 120.400 -0.112 0.000 2.772 181 D HA -0.175 4.465 4.640 0.000 0.000 0.233 181 D C 0.125 176.375 176.300 -0.085 0.000 1.143 181 D CA 1.390 55.346 54.000 -0.073 0.000 0.700 181 D CB -1.147 39.626 40.800 -0.046 0.000 1.076 181 D HN 0.818 nan 8.370 nan 0.000 0.430 182 E N 1.356 121.483 120.200 -0.122 0.000 2.014 182 E HA 0.129 4.479 4.350 0.000 0.000 0.275 182 E C -0.439 176.113 176.600 -0.080 0.000 0.997 182 E CA -0.467 55.866 56.400 -0.111 0.000 0.804 182 E CB 0.536 30.136 29.700 -0.167 0.000 1.090 182 E HN 0.230 nan 8.360 nan 0.000 0.401 183 E N 5.119 125.283 120.200 -0.061 0.000 2.223 183 E HA 0.244 4.594 4.350 0.000 0.000 0.282 183 E C -0.164 176.405 176.600 -0.051 0.000 1.046 183 E CA -0.059 56.309 56.400 -0.052 0.000 0.857 183 E CB 1.216 30.888 29.700 -0.047 0.000 1.055 183 E HN 0.408 nan 8.360 nan 0.000 0.409 184 R N 1.283 121.752 120.500 -0.052 0.000 2.960 184 R HA 0.655 4.995 4.340 0.000 0.000 0.249 184 R C -0.897 175.362 176.300 -0.068 0.000 1.192 184 R CA -1.077 54.992 56.100 -0.051 0.000 1.035 184 R CB 1.622 31.899 30.300 -0.039 0.000 1.234 184 R HN 0.216 nan 8.270 nan 0.000 0.493 185 V N 2.249 122.116 119.914 -0.077 0.000 2.409 185 V HA 0.315 4.435 4.120 0.000 0.000 0.290 185 V C -0.609 175.408 176.094 -0.129 0.000 1.017 185 V CA -0.584 61.645 62.300 -0.119 0.000 0.841 185 V CB 1.763 33.500 31.823 -0.143 0.000 1.003 185 V HN 0.537 nan 8.190 nan 0.000 0.426 186 V N 1.647 121.474 119.914 -0.145 0.000 2.881 186 V HA 0.723 4.843 4.120 0.000 0.000 0.316 186 V C -0.599 175.364 176.094 -0.219 0.000 1.070 186 V CA -1.115 61.106 62.300 -0.132 0.000 0.976 186 V CB 1.645 33.388 31.823 -0.133 0.000 1.038 186 V HN 0.765 nan 8.190 nan 0.000 0.446 187 W N 1.452 122.460 121.300 -0.487 0.000 2.213 187 W HA 0.780 5.440 4.660 0.000 0.000 0.356 187 W C -0.666 175.404 176.519 -0.748 0.000 1.273 187 W CA -1.105 55.866 57.345 -0.623 0.000 1.391 187 W CB -0.056 28.930 29.460 -0.790 0.000 1.187 187 W HN 0.356 nan 8.180 nan 0.000 0.649 188 L N 2.093 123.181 121.223 -0.225 0.000 2.329 188 L HA 0.675 5.015 4.340 0.000 0.000 0.279 188 L C 0.391 177.188 176.870 -0.121 0.000 1.014 188 L CA -1.066 53.659 54.840 -0.192 0.000 0.814 188 L CB 1.012 43.003 42.059 -0.113 0.000 1.257 188 L HN 0.551 nan 8.230 nan 0.000 0.424 189 A N 1.312 124.101 122.820 -0.052 0.000 2.388 189 A HA 0.244 4.564 4.320 0.000 0.000 0.257 189 A C 0.904 178.462 177.584 -0.044 0.000 1.095 189 A CA -0.440 51.603 52.037 0.010 0.000 0.791 189 A CB 0.065 18.984 19.000 -0.135 0.000 1.029 189 A HN 0.906 nan 8.150 nan 0.000 0.489 190 D N 2.603 123.019 120.400 0.027 0.000 2.200 190 D HA -0.175 4.465 4.640 0.000 0.000 0.192 190 D C -1.095 175.215 176.300 0.017 0.000 1.008 190 D CA 1.666 55.686 54.000 0.034 0.000 0.872 190 D CB -1.817 39.037 40.800 0.089 0.000 0.923 190 D HN 0.379 nan 8.370 nan 0.000 0.447 191 P HA -0.056 nan 4.420 nan 0.000 0.303 191 P C 0.539 177.838 177.300 -0.002 0.000 1.438 191 P CA 0.797 63.920 63.100 0.039 0.000 0.737 191 P CB -0.592 31.147 31.700 0.066 0.000 1.402 192 L N -2.916 118.294 121.223 -0.022 0.000 3.195 192 L HA 0.198 4.538 4.340 0.000 0.000 0.290 192 L C 0.678 177.521 176.870 -0.044 0.000 1.092 192 L CA -0.033 54.788 54.840 -0.032 0.000 1.094 192 L CB 0.093 42.124 42.059 -0.047 0.000 1.743 192 L HN -0.162 nan 8.230 nan 0.000 0.579 193 I N -1.240 119.295 120.570 -0.058 0.000 2.997 193 I HA 0.637 4.807 4.170 0.000 0.000 0.329 193 I C 0.280 176.368 176.117 -0.048 0.000 1.367 193 I CA -0.987 60.268 61.300 -0.075 0.000 0.902 193 I CB 0.573 38.485 38.000 -0.147 0.000 2.104 193 I HN -0.050 nan 8.210 nan 0.000 0.581 194 A N 1.945 124.755 122.820 -0.017 0.000 2.366 194 A HA 0.509 4.829 4.320 0.000 0.000 0.272 194 A C 1.393 178.973 177.584 -0.006 0.000 1.135 194 A CA -0.430 51.608 52.037 0.001 0.000 0.804 194 A CB 0.530 19.542 19.000 0.019 0.000 1.064 194 A HN 0.560 nan 8.150 nan 0.000 0.499 195 E N 2.615 122.813 120.200 -0.004 0.000 2.049 195 E HA -0.255 4.095 4.350 0.000 0.000 0.198 195 E C 0.187 176.786 176.600 -0.000 0.000 1.007 195 E CA 1.810 58.208 56.400 -0.004 0.000 0.809 195 E CB -0.813 28.888 29.700 0.002 0.000 0.749 195 E HN 0.908 nan 8.360 nan 0.000 0.450 196 D N 1.429 121.832 120.400 0.005 0.000 2.801 196 D HA 0.056 4.696 4.640 0.000 0.000 0.249 196 D C -0.070 176.234 176.300 0.006 0.000 1.273 196 D CA 0.312 54.316 54.000 0.007 0.000 0.953 196 D CB -0.635 40.171 40.800 0.010 0.000 1.134 196 D HN 0.080 nan 8.370 nan 0.000 0.449 197 L N 0.262 121.486 121.223 0.003 0.000 2.313 197 L HA 0.424 4.764 4.340 0.000 0.000 0.283 197 L C -2.197 174.674 176.870 0.000 0.000 1.013 197 L CA -2.468 52.373 54.840 0.003 0.000 0.816 197 L CB 1.791 43.850 42.059 0.000 0.000 1.236 197 L HN -0.202 nan 8.230 nan 0.000 0.419 198 P HA -0.019 nan 4.420 nan 0.000 0.265 198 P C -0.005 177.294 177.300 -0.002 0.000 1.187 198 P CA -0.014 63.087 63.100 0.001 0.000 0.766 198 P CB 0.797 32.498 31.700 0.002 0.000 0.820 199 D N 1.525 121.923 120.400 -0.003 0.000 2.117 199 D HA -0.078 4.562 4.640 0.000 0.000 0.197 199 D C 1.642 177.940 176.300 -0.004 0.000 0.987 199 D CA 2.113 56.110 54.000 -0.004 0.000 0.829 199 D CB -0.027 40.770 40.800 -0.004 0.000 0.961 199 D HN 0.635 nan 8.370 nan 0.000 0.460 200 G N -0.974 107.824 108.800 -0.002 0.000 3.638 200 G HA2 -0.140 3.820 3.960 0.000 0.000 0.196 200 G HA3 -0.140 3.820 3.960 0.000 0.000 0.196 200 G C 0.068 174.967 174.900 -0.001 0.000 1.315 200 G CA -0.146 44.953 45.100 -0.002 0.000 0.944 200 G HN 0.281 nan 8.290 nan 0.000 0.434 201 L N 1.413 122.635 121.223 -0.002 0.000 0.590 201 L HA -0.085 4.255 4.340 0.000 0.000 0.356 201 L C -1.397 175.472 176.870 -0.001 0.000 1.004 201 L CA 0.166 55.005 54.840 -0.001 0.000 1.223 201 L CB -0.709 41.349 42.059 -0.001 0.000 0.012 201 L HN 0.518 nan 8.230 nan 0.000 0.094 202 P HA 0.084 nan 4.420 nan 0.000 0.272 202 P C -0.933 176.366 177.300 -0.001 0.000 1.254 202 P CA 0.004 63.103 63.100 -0.002 0.000 0.795 202 P CB 0.394 32.093 31.700 -0.002 0.000 1.022 203 E N -0.287 119.912 120.200 -0.001 0.000 2.731 203 E HA 0.419 4.769 4.350 0.000 0.000 0.220 203 E C 0.012 176.612 176.600 0.000 0.000 1.087 203 E CA -0.305 56.095 56.400 0.000 0.000 1.020 203 E CB 0.297 29.997 29.700 0.001 0.000 1.339 203 E HN 0.469 nan 8.360 nan 0.000 0.444 204 A N 1.676 124.496 122.820 0.000 0.000 2.530 204 A HA 0.196 4.516 4.320 0.000 0.000 0.214 204 A C 0.967 178.551 177.584 0.000 0.000 1.352 204 A CA -0.240 51.797 52.037 0.000 0.000 1.035 204 A CB 0.466 19.465 19.000 -0.000 0.000 1.296 204 A HN 0.421 nan 8.150 nan 0.000 0.563 205 L N 0.406 121.629 121.223 0.000 0.000 2.783 205 L HA 0.214 4.554 4.340 0.000 0.000 0.236 205 L C 0.787 177.658 176.870 0.001 0.000 1.225 205 L CA 0.057 54.897 54.840 0.001 0.000 1.026 205 L CB -0.348 41.712 42.059 0.001 0.000 1.314 205 L HN 0.555 nan 8.230 nan 0.000 0.489 206 N N 0.060 118.760 118.700 0.001 0.000 3.201 206 N HA -0.208 4.532 4.740 0.000 0.000 0.239 206 N C -0.272 175.240 175.510 0.002 0.000 0.491 206 N CA 1.269 54.320 53.050 0.002 0.000 2.117 206 N CB -0.400 38.088 38.487 0.002 0.000 1.713 206 N HN 0.301 nan 8.380 nan 0.000 0.325 207 D N 0.296 120.698 120.400 0.003 0.000 2.819 207 D HA 0.570 5.210 4.640 0.000 0.000 0.232 207 D C -0.398 175.905 176.300 0.004 0.000 1.160 207 D CA -0.284 53.718 54.000 0.003 0.000 0.858 207 D CB 1.421 42.223 40.800 0.004 0.000 1.610 207 D HN 0.307 nan 8.370 nan 0.000 0.481 208 D N -0.271 120.131 120.400 0.004 0.000 2.464 208 D HA -0.046 4.594 4.640 0.000 0.000 0.272 208 D C 0.325 176.629 176.300 0.006 0.000 1.224 208 D CA 1.090 55.093 54.000 0.005 0.000 1.118 208 D CB 0.603 41.406 40.800 0.005 0.000 1.710 208 D HN 0.653 nan 8.370 nan 0.000 0.479 209 T N 0.252 114.810 114.554 0.007 0.000 4.242 209 T HA -0.287 4.063 4.350 0.000 0.000 0.327 209 T C 0.277 174.983 174.700 0.010 0.000 0.837 209 T CA 0.857 62.962 62.100 0.008 0.000 1.949 209 T CB -2.148 66.725 68.868 0.009 0.000 1.943 209 T HN 0.170 nan 8.240 nan 0.000 0.863 210 R N 1.620 122.125 120.500 0.009 0.000 2.438 210 R HA 0.349 4.689 4.340 0.000 0.000 0.287 210 R C -2.036 174.271 176.300 0.011 0.000 1.077 210 R CA -1.782 54.324 56.100 0.010 0.000 1.034 210 R CB 0.306 30.611 30.300 0.008 0.000 0.993 210 R HN 0.193 nan 8.270 nan 0.000 0.459 211 P HA -0.184 nan 4.420 nan 0.000 0.228 211 P C -0.829 176.477 177.300 0.010 0.000 1.031 211 P CA 0.943 64.053 63.100 0.016 0.000 0.917 211 P CB -0.052 31.660 31.700 0.020 0.000 0.847 212 R N 2.097 122.602 120.500 0.008 0.000 2.782 212 R HA 0.589 4.929 4.340 0.000 0.000 0.258 212 R C -0.260 176.039 176.300 -0.001 0.000 1.055 212 R CA -1.108 54.994 56.100 0.003 0.000 1.065 212 R CB 1.356 31.657 30.300 0.002 0.000 1.172 212 R HN 0.002 nan 8.270 nan 0.000 0.510 213 K N 1.021 121.418 120.400 -0.005 0.000 2.185 213 K HA 0.183 4.503 4.320 0.000 0.000 0.271 213 K C -0.603 175.989 176.600 -0.013 0.000 1.013 213 K CA -0.748 55.532 56.287 -0.010 0.000 0.943 213 K CB 0.698 33.191 32.500 -0.012 0.000 0.998 213 K HN 0.366 nan 8.250 nan 0.000 0.468 214 L N 5.143 126.354 121.223 -0.020 0.000 2.500 214 L HA 0.089 4.429 4.340 0.000 0.000 0.272 214 L C -0.053 176.804 176.870 -0.022 0.000 1.149 214 L CA 0.987 55.814 54.840 -0.022 0.000 0.897 214 L CB -0.144 41.896 42.059 -0.032 0.000 1.178 214 L HN 0.594 nan 8.230 nan 0.000 0.473 215 R N 5.520 126.010 120.500 -0.017 0.000 2.664 215 R HA 0.452 4.792 4.340 0.000 0.000 0.286 215 R C -2.359 173.931 176.300 -0.017 0.000 0.967 215 R CA -1.927 54.164 56.100 -0.016 0.000 0.933 215 R CB 1.242 31.536 30.300 -0.011 0.000 1.146 215 R HN 0.335 nan 8.270 nan 0.000 0.468 216 P HA 0.186 nan 4.420 nan 0.000 0.268 216 P C 0.240 177.532 177.300 -0.014 0.000 1.541 216 P CA 0.269 63.358 63.100 -0.018 0.000 1.093 216 P CB 0.388 32.076 31.700 -0.019 0.000 1.551 217 G N 1.777 110.569 108.800 -0.012 0.000 4.106 217 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 217 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 217 G C -0.353 174.544 174.900 -0.006 0.000 0.853 217 G CA -0.485 44.610 45.100 -0.009 0.000 0.920 217 G HN 0.330 nan 8.290 nan 0.000 0.715 218 D N 1.265 121.661 120.400 -0.007 0.000 2.383 218 D HA 0.552 5.192 4.640 0.000 0.000 0.248 218 D C 0.256 176.555 176.300 -0.002 0.000 1.170 218 D CA 0.156 54.154 54.000 -0.003 0.000 0.977 218 D CB 1.196 41.993 40.800 -0.004 0.000 1.120 218 D HN 0.057 nan 8.370 nan 0.000 0.481 219 S N -0.067 115.635 115.700 0.004 0.000 2.489 219 S HA 0.561 5.031 4.470 0.000 0.000 0.291 219 S C -0.281 174.324 174.600 0.009 0.000 1.151 219 S CA -0.721 57.483 58.200 0.007 0.000 1.082 219 S CB 0.716 63.923 63.200 0.012 0.000 1.019 219 S HN 0.182 nan 8.310 nan 0.000 0.492 220 L N 2.371 123.598 121.223 0.007 0.000 2.354 220 L HA 0.598 4.938 4.340 0.000 0.000 0.269 220 L C -0.681 176.202 176.870 0.021 0.000 1.005 220 L CA -0.686 54.160 54.840 0.010 0.000 0.819 220 L CB 1.473 43.525 42.059 -0.012 0.000 1.311 220 L HN 0.622 nan 8.230 nan 0.000 0.423 221 L N 4.118 125.369 121.223 0.046 0.000 2.265 221 L HA 0.816 5.156 4.340 0.000 0.000 0.288 221 L C -0.411 176.493 176.870 0.058 0.000 1.058 221 L CA -0.141 54.743 54.840 0.074 0.000 0.809 221 L CB 1.126 43.257 42.059 0.119 0.000 1.179 221 L HN 0.474 nan 8.230 nan 0.000 0.429 222 V N 1.199 121.121 119.914 0.013 0.000 3.074 222 V HA 0.674 4.794 4.120 0.000 0.000 0.314 222 V C -1.086 174.959 176.094 -0.081 0.000 1.117 222 V CA -0.631 61.608 62.300 -0.101 0.000 1.014 222 V CB 2.026 33.792 31.823 -0.095 0.000 1.057 222 V HN 0.784 nan 8.190 nan 0.000 0.438 223 D N 1.692 121.964 120.400 -0.213 0.000 2.460 223 D HA 0.289 4.929 4.640 0.000 0.000 0.268 223 D C 1.462 177.691 176.300 -0.118 0.000 1.153 223 D CA 0.445 54.378 54.000 -0.111 0.000 0.929 223 D CB 1.080 41.836 40.800 -0.074 0.000 1.015 223 D HN 0.943 nan 8.370 nan 0.000 0.502 224 T N 0.305 114.829 114.554 -0.050 0.000 2.795 224 T HA -0.272 4.078 4.350 0.000 0.000 0.266 224 T C 1.622 176.308 174.700 -0.024 0.000 1.056 224 T CA 1.000 63.086 62.100 -0.022 0.000 1.141 224 T CB 0.123 69.004 68.868 0.023 0.000 0.840 224 T HN 0.133 nan 8.240 nan 0.000 0.493 225 K N 1.509 121.876 120.400 -0.055 0.000 2.021 225 K HA 0.347 4.667 4.320 0.000 0.000 0.205 225 K C 2.871 179.279 176.600 -0.319 0.000 1.047 225 K CA 1.372 57.635 56.287 -0.040 0.000 0.943 225 K CB -1.152 31.384 32.500 0.059 0.000 0.725 225 K HN 0.487 nan 8.250 nan 0.000 0.439 226 A N -0.043 122.313 122.820 -0.773 0.000 1.855 226 A HA 0.083 4.403 4.320 0.000 0.000 0.215 226 A C 1.372 178.821 177.584 -0.223 0.000 1.191 226 A CA 2.155 53.511 52.037 -1.136 0.000 0.613 226 A CB -0.459 17.983 19.000 -0.931 0.000 0.829 226 A HN 0.433 nan 8.150 nan 0.000 0.442 227 G N -3.189 105.582 108.800 -0.048 0.000 2.188 227 G HA2 -0.063 3.897 3.960 0.000 0.000 0.112 227 G HA3 -0.063 3.897 3.960 0.000 0.000 0.112 227 G C -0.346 174.714 174.900 0.266 0.000 1.048 227 G CA -0.182 45.019 45.100 0.169 0.000 0.720 227 G HN 0.424 nan 8.290 nan 0.000 0.487 228 Y N 0.146 120.271 120.300 -0.292 0.000 2.462 228 Y HA 0.672 5.221 4.550 0.000 0.000 0.346 228 Y C 0.686 176.212 175.900 -0.623 0.000 0.976 228 Y CA -0.433 57.414 58.100 -0.422 0.000 1.044 228 Y CB 2.142 40.246 38.460 -0.593 0.000 1.230 228 Y HN 0.416 nan 8.280 nan 0.000 0.455 229 A N 1.547 124.155 122.820 -0.354 0.000 2.259 229 A HA 0.565 4.885 4.320 0.000 0.000 0.278 229 A C -0.690 176.731 177.584 -0.272 0.000 1.107 229 A CA 0.248 52.111 52.037 -0.291 0.000 0.828 229 A CB 0.349 19.257 19.000 -0.154 0.000 1.111 229 A HN 0.769 nan 8.150 nan 0.000 0.498 230 F N -1.299 118.606 119.950 -0.075 0.000 2.743 230 F HA 0.227 4.754 4.527 0.000 0.000 0.356 230 F C 0.600 176.317 175.800 -0.139 0.000 0.845 230 F CA 0.901 58.812 58.000 -0.149 0.000 1.058 230 F CB 0.222 39.183 39.000 -0.065 0.000 0.952 230 F HN 0.821 nan 8.300 nan 0.000 0.620 231 E N -0.730 119.542 120.200 0.119 0.000 2.427 231 E HA 0.321 4.671 4.350 0.000 0.000 0.279 231 E C -1.136 175.491 176.600 0.046 0.000 1.120 231 E CA -0.976 55.462 56.400 0.064 0.000 0.869 231 E CB 1.767 31.515 29.700 0.080 0.000 1.393 231 E HN -0.023 nan 8.360 nan 0.000 0.443 232 R N 0.379 120.899 120.500 0.034 0.000 2.577 232 R HA 0.568 4.908 4.340 0.000 0.000 0.269 232 R C -0.651 175.666 176.300 0.029 0.000 1.084 232 R CA -0.387 55.727 56.100 0.023 0.000 1.163 232 R CB 0.664 30.975 30.300 0.017 0.000 1.100 232 R HN 0.474 nan 8.270 nan 0.000 0.547 233 I N 3.103 123.686 120.570 0.022 0.000 2.710 233 I HA 0.236 4.406 4.170 0.000 0.000 0.290 233 I C -2.437 173.690 176.117 0.016 0.000 1.318 233 I CA -2.203 59.110 61.300 0.022 0.000 1.045 233 I CB 1.873 39.889 38.000 0.026 0.000 1.307 233 I HN 0.652 nan 8.210 nan 0.000 0.424 234 P HA 0.392 nan 4.420 nan 0.000 0.280 234 P C -0.977 176.329 177.300 0.010 0.000 1.244 234 P CA -0.478 62.629 63.100 0.011 0.000 0.784 234 P CB 1.751 33.458 31.700 0.010 0.000 0.913 235 L N 4.950 126.178 121.223 0.009 0.000 2.325 235 L HA 0.379 4.719 4.340 0.000 0.000 0.281 235 L C -0.328 176.546 176.870 0.006 0.000 1.004 235 L CA -0.979 53.866 54.840 0.008 0.000 0.823 235 L CB 1.694 43.758 42.059 0.008 0.000 1.236 235 L HN 0.261 nan 8.230 nan 0.000 0.415 236 V N 4.054 123.972 119.914 0.006 0.000 2.649 236 V HA 0.618 4.738 4.120 0.000 0.000 0.292 236 V C -1.465 174.631 176.094 0.005 0.000 1.055 236 V CA -1.141 61.162 62.300 0.005 0.000 1.023 236 V CB -0.644 31.182 31.823 0.005 0.000 0.992 236 V HN 0.911 nan 8.190 nan 0.000 0.480 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.003 0.000 0.800 237 P CB 0.000 31.702 31.700 0.003 0.000 0.726