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_M 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 0.022 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 0.018 0.000 0.593 53 A N 2.663 125.504 122.820 0.034 0.000 2.346 53 A HA 0.315 4.635 4.320 0.000 0.000 0.242 53 A C 1.695 179.346 177.584 0.111 0.000 1.323 53 A CA -0.230 51.837 52.037 0.049 0.000 0.940 53 A CB -0.381 18.653 19.000 0.057 0.000 0.943 53 A HN 0.649 nan 8.150 nan 0.000 0.501 54 R N -0.360 120.190 120.500 0.084 0.000 2.206 54 R HA 0.025 4.365 4.340 0.000 0.000 0.198 54 R C 0.629 176.977 176.300 0.081 0.000 0.986 54 R CA 0.588 56.748 56.100 0.101 0.000 1.029 54 R CB -0.070 30.264 30.300 0.057 0.000 0.966 54 R HN 0.522 nan 8.270 nan 0.000 0.487 55 D N 0.879 121.304 120.400 0.041 0.000 2.117 55 D HA -0.087 4.553 4.640 0.000 0.000 0.198 55 D C 1.949 178.252 176.300 0.004 0.000 0.982 55 D CA 1.061 55.074 54.000 0.021 0.000 0.828 55 D CB 0.054 40.858 40.800 0.008 0.000 0.967 55 D HN 0.164 nan 8.370 nan 0.000 0.464 56 I N 0.419 120.971 120.570 -0.029 0.000 2.208 56 I HA -0.271 3.899 4.170 0.000 0.000 0.245 56 I C 2.175 178.225 176.117 -0.112 0.000 1.097 56 I CA 1.354 62.596 61.300 -0.097 0.000 1.363 56 I CB -0.436 37.459 38.000 -0.174 0.000 1.051 56 I HN 0.040 nan 8.210 nan 0.000 0.413 57 H N -0.388 118.682 119.070 -0.000 0.000 2.428 57 H HA -0.096 4.460 4.556 -0.000 0.000 0.296 57 H C 2.248 177.576 175.328 -0.000 0.000 1.062 57 H CA 0.865 56.913 56.048 -0.000 0.000 1.350 57 H CB 0.110 29.872 29.762 -0.000 0.000 1.403 57 H HN 0.329 nan 8.280 nan 0.000 0.533 58 Q N 0.482 120.349 119.800 0.112 0.000 2.224 58 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 58 Q C 1.746 177.769 176.000 0.038 0.000 0.970 58 Q CA 0.988 56.828 55.803 0.061 0.000 0.865 58 Q CB 0.210 28.974 28.738 0.042 0.000 0.922 58 Q HN 0.526 nan 8.270 nan 0.000 0.445 59 L N -0.471 120.768 121.223 0.026 0.000 2.200 59 L HA -0.012 4.328 4.340 0.000 0.000 0.200 59 L C 2.075 178.952 176.870 0.012 0.000 1.072 59 L CA 0.452 55.299 54.840 0.012 0.000 0.787 59 L CB -0.319 41.739 42.059 -0.001 0.000 0.957 59 L HN 0.152 nan 8.230 nan 0.000 0.459 60 E N 0.440 120.646 120.200 0.010 0.000 2.339 60 E HA -0.261 4.089 4.350 0.000 0.000 0.201 60 E C 1.948 178.566 176.600 0.030 0.000 1.015 60 E CA 1.043 57.452 56.400 0.015 0.000 0.841 60 E CB 0.073 29.784 29.700 0.017 0.000 0.754 60 E HN 0.498 nan 8.360 nan 0.000 0.508 61 A N 0.694 123.536 122.820 0.036 0.000 1.862 61 A HA -0.049 4.271 4.320 0.000 0.000 0.211 61 A C 2.020 179.616 177.584 0.019 0.000 1.220 61 A CA 0.744 52.799 52.037 0.031 0.000 0.616 61 A CB -0.231 18.789 19.000 0.034 0.000 0.878 61 A HN 0.040 nan 8.150 nan 0.000 0.453 62 R N -0.361 120.149 120.500 0.016 0.000 2.120 62 R HA -0.060 4.280 4.340 0.000 0.000 0.234 62 R C 1.985 178.290 176.300 0.008 0.000 1.123 62 R CA 1.342 57.449 56.100 0.011 0.000 0.975 62 R CB -0.359 29.947 30.300 0.009 0.000 0.866 62 R HN 0.621 nan 8.270 nan 0.000 0.446 63 I N 0.819 121.394 120.570 0.008 0.000 2.127 63 I HA -0.322 3.848 4.170 0.000 0.000 0.241 63 I C 1.038 177.158 176.117 0.006 0.000 1.075 63 I CA 1.828 63.132 61.300 0.005 0.000 1.334 63 I CB -0.101 37.900 38.000 0.003 0.000 1.040 63 I HN 0.239 nan 8.210 nan 0.000 0.405 64 D N -0.303 120.103 120.400 0.009 0.000 2.277 64 D HA -0.120 4.520 4.640 0.000 0.000 0.208 64 D C 2.215 178.519 176.300 0.008 0.000 0.962 64 D CA 0.773 54.779 54.000 0.009 0.000 0.865 64 D CB 0.158 40.965 40.800 0.012 0.000 0.939 64 D HN 0.261 nan 8.370 nan 0.000 0.510 65 S N 0.120 115.825 115.700 0.008 0.000 2.348 65 S HA -0.074 4.396 4.470 0.000 0.000 0.221 65 S C 2.084 176.687 174.600 0.005 0.000 1.033 65 S CA 0.729 58.933 58.200 0.007 0.000 1.010 65 S CB -0.115 63.089 63.200 0.007 0.000 0.891 65 S HN 0.162 nan 8.310 nan 0.000 0.442 66 L N 1.031 122.256 121.223 0.005 0.000 2.044 66 L HA 0.010 4.350 4.340 0.000 0.000 0.205 66 L C 2.852 179.724 176.870 0.003 0.000 1.075 66 L CA 1.109 55.951 54.840 0.003 0.000 0.747 66 L CB -0.665 41.396 42.059 0.003 0.000 0.903 66 L HN 0.363 nan 8.230 nan 0.000 0.435 67 A N 0.076 122.898 122.820 0.003 0.000 2.084 67 A HA -0.208 4.112 4.320 0.000 0.000 0.221 67 A C 2.458 180.044 177.584 0.003 0.000 1.161 67 A CA 1.841 53.880 52.037 0.003 0.000 0.653 67 A CB -0.587 18.415 19.000 0.003 0.000 0.802 67 A HN 0.442 nan 8.150 nan 0.000 0.457 68 A N -0.274 122.548 122.820 0.003 0.000 1.855 68 A HA -0.051 4.269 4.320 0.000 0.000 0.213 68 A C 2.227 179.812 177.584 0.003 0.000 1.195 68 A CA 1.281 53.320 52.037 0.003 0.000 0.610 68 A CB -0.410 18.592 19.000 0.004 0.000 0.837 68 A HN 0.510 nan 8.150 nan 0.000 0.444 69 R N -0.164 120.338 120.500 0.003 0.000 2.081 69 R HA -0.084 4.256 4.340 0.000 0.000 0.235 69 R C 2.090 178.391 176.300 0.002 0.000 1.131 69 R CA 1.398 57.500 56.100 0.002 0.000 0.960 69 R CB -0.418 29.884 30.300 0.002 0.000 0.856 69 R HN 0.574 nan 8.270 nan 0.000 0.436 70 N N 0.350 119.051 118.700 0.002 0.000 2.272 70 N HA -0.143 4.597 4.740 0.000 0.000 0.185 70 N C 1.591 177.102 175.510 0.001 0.000 1.014 70 N CA 1.635 54.686 53.050 0.001 0.000 0.870 70 N CB 0.054 38.542 38.487 0.001 0.000 0.975 70 N HN 0.253 nan 8.380 nan 0.000 0.433 71 S N 0.730 116.431 115.700 0.001 0.000 2.461 71 S HA -0.070 4.400 4.470 0.000 0.000 0.228 71 S C 1.541 176.142 174.600 0.001 0.000 1.005 71 S CA 0.641 58.842 58.200 0.001 0.000 0.942 71 S CB 0.032 63.233 63.200 0.002 0.000 0.776 71 S HN 0.435 nan 8.310 nan 0.000 0.514 72 K N -0.027 120.373 120.400 0.001 0.000 2.373 72 K HA 0.418 4.738 4.320 0.000 0.000 0.200 72 K C 1.570 178.170 176.600 0.001 0.000 1.054 72 K CA -0.075 56.213 56.287 0.001 0.000 1.065 72 K CB -0.182 32.319 32.500 0.001 0.000 0.886 72 K HN 0.249 nan 8.250 nan 0.000 0.546 73 L N 0.866 122.089 121.223 0.001 0.000 2.049 73 L HA 0.133 4.473 4.340 0.000 0.000 0.203 73 L C 2.422 179.292 176.870 0.001 0.000 1.074 73 L CA 1.112 55.953 54.840 0.001 0.000 0.749 73 L CB -0.238 41.821 42.059 0.001 0.000 0.907 73 L HN 0.148 nan 8.230 nan 0.000 0.439 74 M N -0.328 119.272 119.600 0.001 0.000 2.610 74 M HA -0.257 4.223 4.480 0.000 0.000 0.257 74 M C 1.825 178.125 176.300 0.000 0.000 1.070 74 M CA 1.756 57.056 55.300 0.000 0.000 1.047 74 M CB -0.167 32.433 32.600 0.000 0.000 1.386 74 M HN 0.369 nan 8.290 nan 0.000 0.493 75 E N -1.782 118.419 120.200 0.000 0.000 2.364 75 E HA -0.050 4.300 4.350 0.000 0.000 0.203 75 E C 1.698 178.298 176.600 0.000 0.000 0.888 75 E CA 0.875 57.276 56.400 0.000 0.000 0.989 75 E CB -0.281 29.419 29.700 0.000 0.000 0.985 75 E HN 0.395 nan 8.360 nan 0.000 0.499 76 T N 0.305 114.859 114.554 0.000 0.000 2.746 76 T HA -0.164 4.186 4.350 0.000 0.000 0.267 76 T C 1.988 176.688 174.700 0.000 0.000 1.039 76 T CA 1.171 63.271 62.100 0.000 0.000 1.142 76 T CB -0.585 68.284 68.868 0.000 0.000 0.866 76 T HN 0.207 nan 8.240 nan 0.000 0.444 77 L N 0.722 121.945 121.223 0.000 0.000 1.997 77 L HA -0.150 4.190 4.340 0.000 0.000 0.216 77 L C 2.779 179.649 176.870 -0.000 0.000 1.074 77 L CA 1.833 56.673 54.840 -0.000 0.000 0.763 77 L CB -0.411 41.648 42.059 0.000 0.000 0.890 77 L HN 0.142 nan 8.230 nan 0.000 0.434 78 K N -0.516 119.884 120.400 -0.000 0.000 2.442 78 K HA -0.212 4.108 4.320 0.000 0.000 0.198 78 K C 1.800 178.399 176.600 -0.000 0.000 1.044 78 K CA 1.225 57.512 56.287 -0.000 0.000 0.948 78 K CB 0.069 32.569 32.500 -0.000 0.000 0.762 78 K HN 0.559 nan 8.250 nan 0.000 0.472 79 E N -0.041 120.159 120.200 -0.000 0.000 2.079 79 E HA 0.005 4.355 4.350 0.000 0.000 0.191 79 E C 1.869 178.469 176.600 -0.000 0.000 0.961 79 E CA 0.499 56.898 56.400 -0.000 0.000 0.823 79 E CB 0.078 29.778 29.700 -0.000 0.000 0.789 79 E HN 0.191 nan 8.360 nan 0.000 0.459 80 A N 1.843 124.662 122.820 -0.000 0.000 1.933 80 A HA -0.180 4.140 4.320 0.000 0.000 0.218 80 A C 2.157 179.740 177.584 -0.000 0.000 1.175 80 A CA 1.226 53.263 52.037 -0.000 0.000 0.628 80 A CB -0.548 18.452 19.000 -0.000 0.000 0.814 80 A HN 0.099 nan 8.150 nan 0.000 0.444 81 R N -0.179 120.321 120.500 -0.000 0.000 2.127 81 R HA -0.166 4.174 4.340 0.000 0.000 0.238 81 R C 2.070 178.370 176.300 -0.000 0.000 1.134 81 R CA 1.986 58.086 56.100 -0.000 0.000 0.975 81 R CB -0.372 29.928 30.300 -0.000 0.000 0.865 81 R HN 0.746 nan 8.270 nan 0.000 0.447 82 Q N -0.263 119.536 119.800 -0.000 0.000 2.083 82 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 82 Q C 2.123 178.123 176.000 -0.001 0.000 0.969 82 Q CA 1.501 57.304 55.803 -0.000 0.000 0.838 82 Q CB 0.113 28.851 28.738 -0.000 0.000 0.900 82 Q HN 0.406 nan 8.270 nan 0.000 0.436 83 Q N 0.008 119.807 119.800 -0.001 0.000 2.172 83 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 83 Q C 1.974 177.973 176.000 -0.001 0.000 0.964 83 Q CA 0.584 56.387 55.803 -0.001 0.000 0.855 83 Q CB 0.102 28.840 28.738 -0.001 0.000 0.918 83 Q HN 0.338 nan 8.270 nan 0.000 0.444 84 L N 0.188 121.411 121.223 -0.001 0.000 2.046 84 L HA -0.169 4.171 4.340 0.000 0.000 0.208 84 L C 1.992 178.862 176.870 -0.001 0.000 1.077 84 L CA 0.945 55.785 54.840 -0.001 0.000 0.747 84 L CB -0.048 42.010 42.059 -0.001 0.000 0.896 84 L HN 0.270 nan 8.230 nan 0.000 0.432 85 L N -1.051 120.172 121.223 -0.001 0.000 2.456 85 L HA -0.141 4.199 4.340 0.000 0.000 0.224 85 L C 2.183 179.052 176.870 -0.001 0.000 1.148 85 L CA 0.946 55.786 54.840 -0.001 0.000 0.825 85 L CB -0.153 41.906 42.059 -0.001 0.000 0.937 85 L HN 0.328 nan 8.230 nan 0.000 0.450 86 A N -1.148 121.672 122.820 -0.001 0.000 1.920 86 A HA 0.056 4.376 4.320 0.000 0.000 0.209 86 A C 1.999 179.582 177.584 -0.001 0.000 1.229 86 A CA 0.195 52.232 52.037 -0.001 0.000 0.671 86 A CB -0.278 18.722 19.000 -0.001 0.000 0.886 86 A HN 0.219 nan 8.150 nan 0.000 0.461 87 L N -0.461 120.762 121.223 -0.001 0.000 1.970 87 L HA -0.164 4.176 4.340 0.000 0.000 0.212 87 L C 2.769 179.639 176.870 -0.001 0.000 1.071 87 L CA 1.890 56.729 54.840 -0.001 0.000 0.751 87 L CB -0.821 41.237 42.059 -0.001 0.000 0.889 87 L HN 0.453 nan 8.230 nan 0.000 0.432 88 R N 0.453 120.953 120.500 -0.001 0.000 2.117 88 R HA -0.241 4.099 4.340 0.000 0.000 0.243 88 R C 2.007 178.307 176.300 -0.001 0.000 1.143 88 R CA 1.657 57.756 56.100 -0.001 0.000 0.968 88 R CB -0.100 30.199 30.300 -0.001 0.000 0.863 88 R HN 0.265 nan 8.270 nan 0.000 0.444 89 E N 0.261 120.461 120.200 -0.001 0.000 2.333 89 E HA -0.159 4.191 4.350 0.000 0.000 0.198 89 E C 1.433 178.033 176.600 -0.000 0.000 1.007 89 E CA 1.073 57.473 56.400 -0.000 0.000 0.845 89 E CB 0.155 29.855 29.700 -0.000 0.000 0.766 89 E HN 0.272 nan 8.360 nan 0.000 0.507 90 E N -1.082 119.118 120.200 -0.000 0.000 2.201 90 E HA 0.008 4.358 4.350 0.000 0.000 0.193 90 E C 1.955 178.555 176.600 0.000 0.000 0.957 90 E CA 0.373 56.773 56.400 0.000 0.000 0.858 90 E CB 0.298 29.998 29.700 -0.000 0.000 0.816 90 E HN 0.149 nan 8.360 nan 0.000 0.475 91 V N 2.129 122.043 119.914 -0.000 0.000 2.358 91 V HA -0.233 3.887 4.120 0.000 0.000 0.246 91 V C 1.693 177.787 176.094 0.000 0.000 1.047 91 V CA 1.919 64.219 62.300 -0.001 0.000 1.035 91 V CB -0.412 31.410 31.823 -0.001 0.000 0.658 91 V HN 0.108 nan 8.190 nan 0.000 0.452 92 D N 0.070 120.470 120.400 0.000 0.000 2.123 92 D HA -0.160 4.480 4.640 0.000 0.000 0.196 92 D C 2.334 178.636 176.300 0.002 0.000 0.992 92 D CA 1.196 55.197 54.000 0.001 0.000 0.833 92 D CB -0.275 40.526 40.800 0.001 0.000 0.954 92 D HN 0.331 nan 8.370 nan 0.000 0.455 93 R N -0.226 120.275 120.500 0.002 0.000 2.339 93 R HA 0.080 4.420 4.340 0.000 0.000 0.199 93 R C 1.875 178.178 176.300 0.004 0.000 1.018 93 R CA 0.057 56.158 56.100 0.003 0.000 1.036 93 R CB 0.054 30.355 30.300 0.002 0.000 0.899 93 R HN 0.256 nan 8.270 nan 0.000 0.473 94 L N -1.357 119.869 121.223 0.005 0.000 2.084 94 L HA 0.062 4.402 4.340 0.000 0.000 0.202 94 L C 2.519 179.395 176.870 0.010 0.000 1.074 94 L CA 1.148 55.992 54.840 0.006 0.000 0.757 94 L CB -0.632 41.429 42.059 0.005 0.000 0.918 94 L HN 0.216 nan 8.230 nan 0.000 0.444 95 G N -0.915 107.891 108.800 0.010 0.000 2.485 95 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 95 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 95 G C 0.884 175.796 174.900 0.019 0.000 1.115 95 G CA 0.004 45.113 45.100 0.015 0.000 0.751 95 G HN 0.330 nan 8.290 nan 0.000 0.567 96 Q N 1.499 121.307 119.800 0.013 0.000 2.283 96 Q HA 0.082 4.422 4.340 0.000 0.000 0.301 96 Q C -1.873 174.135 176.000 0.015 0.000 1.063 96 Q CA -1.443 54.367 55.803 0.012 0.000 0.952 96 Q CB 0.721 29.463 28.738 0.007 0.000 1.166 96 Q HN 0.155 nan 8.270 nan 0.000 0.381 97 P HA 0.012 nan 4.420 nan 0.000 0.270 97 P C -2.465 174.840 177.300 0.007 0.000 1.221 97 P CA -0.752 62.355 63.100 0.012 0.000 0.788 97 P CB -0.462 31.241 31.700 0.005 0.000 0.904 98 P HA 0.234 nan 4.420 nan 0.000 0.278 98 P C -0.856 176.452 177.300 0.014 0.000 1.238 98 P CA -0.073 63.028 63.100 0.003 0.000 0.794 98 P CB 0.674 32.373 31.700 -0.002 0.000 0.955 99 S N 0.002 115.712 115.700 0.017 0.000 2.536 99 S HA 0.694 5.164 4.470 0.000 0.000 0.271 99 S C -0.046 174.597 174.600 0.071 0.000 1.134 99 S CA -0.679 57.553 58.200 0.053 0.000 0.897 99 S CB 2.009 65.258 63.200 0.082 0.000 1.094 99 S HN 0.706 nan 8.310 nan 0.000 0.473 100 G N 0.273 109.147 108.800 0.123 0.000 2.613 100 G HA2 0.742 4.702 3.960 0.000 0.000 0.303 100 G HA3 0.742 4.702 3.960 0.000 0.000 0.303 100 G C -1.727 173.408 174.900 0.392 0.000 1.312 100 G CA -0.666 44.535 45.100 0.169 0.000 1.036 100 G HN 0.602 nan 8.290 nan 0.000 0.513 101 Y N -1.474 118.838 120.300 0.019 0.000 2.442 101 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 101 Y C 0.546 176.474 175.900 0.046 0.000 1.100 101 Y CA -0.611 57.504 58.100 0.024 0.000 1.034 101 Y CB 2.488 40.958 38.460 0.016 0.000 1.285 101 Y HN 0.918 nan 8.280 nan 0.000 0.440 102 G N 1.397 110.258 108.800 0.103 0.000 3.247 102 G HA2 0.746 4.706 3.960 0.000 0.000 0.226 102 G HA3 0.746 4.706 3.960 0.000 0.000 0.226 102 G C -1.597 173.355 174.900 0.087 0.000 1.220 102 G CA -0.700 44.474 45.100 0.124 0.000 0.875 102 G HN 0.392 nan 8.290 nan 0.000 0.606 103 V N 0.164 120.138 119.914 0.101 0.000 3.049 103 V HA 0.617 4.737 4.120 0.000 0.000 0.309 103 V C -0.746 175.331 176.094 -0.029 0.000 1.148 103 V CA -0.720 61.591 62.300 0.018 0.000 0.990 103 V CB 1.904 33.713 31.823 -0.023 0.000 1.039 103 V HN 0.912 nan 8.190 nan 0.000 0.430 104 L N 1.637 122.777 121.223 -0.138 0.000 2.322 104 L HA 0.654 4.994 4.340 0.000 0.000 0.281 104 L C -0.108 176.598 176.870 -0.274 0.000 1.014 104 L CA -0.360 54.399 54.840 -0.134 0.000 0.815 104 L CB 1.650 43.656 42.059 -0.087 0.000 1.247 104 L HN 0.502 nan 8.230 nan 0.000 0.421 105 L N 4.043 125.162 121.223 -0.174 0.000 2.127 105 L HA 0.509 4.849 4.340 0.000 0.000 0.203 105 L C 0.857 177.563 176.870 -0.272 0.000 1.080 105 L CA 1.499 56.202 54.840 -0.228 0.000 0.768 105 L CB 0.074 42.084 42.059 -0.083 0.000 0.924 105 L HN 0.945 nan 8.230 nan 0.000 0.444 106 A N -2.214 120.506 122.820 -0.168 0.000 2.605 106 A HA 0.564 4.884 4.320 0.000 0.000 0.294 106 A C -0.636 176.890 177.584 -0.096 0.000 1.062 106 A CA -0.479 51.458 52.037 -0.167 0.000 0.682 106 A CB 0.399 19.262 19.000 -0.228 0.000 1.278 106 A HN -0.007 nan 8.150 nan 0.000 0.410 107 T N 0.310 114.796 114.554 -0.113 0.000 2.851 107 T HA 0.498 4.848 4.350 0.000 0.000 0.298 107 T C -0.222 174.395 174.700 -0.137 0.000 0.977 107 T CA 0.388 62.441 62.100 -0.077 0.000 1.126 107 T CB 0.126 68.956 68.868 -0.064 0.000 0.916 107 T HN 0.592 nan 8.240 nan 0.000 0.529 108 H N 1.255 120.309 119.070 -0.027 0.000 2.472 108 H HA 0.245 4.801 4.556 -0.000 0.000 0.338 108 H C 1.265 176.584 175.328 -0.014 0.000 1.133 108 H CA -0.591 55.445 56.048 -0.019 0.000 1.216 108 H CB 1.341 31.093 29.762 -0.017 0.000 1.497 108 H HN 0.801 nan 8.280 nan 0.000 0.500 109 D N 1.908 122.384 120.400 0.126 0.000 2.218 109 D HA -0.175 4.465 4.640 0.000 0.000 0.204 109 D C 0.299 176.639 176.300 0.066 0.000 0.976 109 D CA 0.913 54.955 54.000 0.070 0.000 0.853 109 D CB 0.205 41.037 40.800 0.053 0.000 0.939 109 D HN 0.711 nan 8.370 nan 0.000 0.481 110 D N 0.253 120.702 120.400 0.082 0.000 2.615 110 D HA 0.078 4.718 4.640 0.000 0.000 0.236 110 D C -0.679 175.635 176.300 0.023 0.000 1.233 110 D CA -0.562 53.462 54.000 0.039 0.000 0.829 110 D CB -0.375 40.439 40.800 0.025 0.000 1.024 110 D HN -0.105 nan 8.370 nan 0.000 0.490 111 D N 0.268 120.686 120.400 0.029 0.000 2.739 111 D HA -0.134 4.506 4.640 0.000 0.000 0.240 111 D C -0.548 175.758 176.300 0.011 0.000 1.114 111 D CA 1.464 55.474 54.000 0.016 0.000 0.695 111 D CB -1.445 39.358 40.800 0.006 0.000 1.078 111 D HN 0.577 nan 8.370 nan 0.000 0.434 112 T N -3.454 111.117 114.554 0.029 0.000 2.906 112 T HA 0.830 5.180 4.350 0.000 0.000 0.295 112 T C -0.269 174.467 174.700 0.061 0.000 1.075 112 T CA -0.611 61.496 62.100 0.012 0.000 1.005 112 T CB 2.620 71.446 68.868 -0.071 0.000 1.136 112 T HN 0.338 nan 8.240 nan 0.000 0.498 113 V N -1.065 118.873 119.914 0.039 0.000 3.012 113 V HA 0.605 4.725 4.120 0.000 0.000 0.307 113 V C -1.512 174.616 176.094 0.055 0.000 1.166 113 V CA -1.158 61.179 62.300 0.062 0.000 0.974 113 V CB 2.077 33.913 31.823 0.023 0.000 1.040 113 V HN 0.900 nan 8.190 nan 0.000 0.428 114 D N 2.550 122.992 120.400 0.070 0.000 2.468 114 D HA 0.527 5.167 4.640 0.000 0.000 0.218 114 D C 0.295 176.610 176.300 0.025 0.000 1.155 114 D CA 0.223 54.254 54.000 0.053 0.000 0.924 114 D CB 1.128 41.964 40.800 0.061 0.000 1.029 114 D HN 0.697 nan 8.370 nan 0.000 0.515 115 V N -0.036 119.900 119.914 0.037 0.000 3.463 115 V HA 0.627 4.747 4.120 0.000 0.000 0.302 115 V C -0.183 175.997 176.094 0.144 0.000 1.097 115 V CA -1.001 61.336 62.300 0.062 0.000 1.003 115 V CB 1.288 33.138 31.823 0.044 0.000 1.229 115 V HN 0.269 nan 8.190 nan 0.000 0.444 116 F N 0.507 120.455 119.950 -0.003 0.000 2.653 116 F HA 0.634 5.161 4.527 -0.000 0.000 0.327 116 F C -0.415 175.404 175.800 0.032 0.000 1.195 116 F CA 0.237 58.252 58.000 0.025 0.000 0.993 116 F CB 1.661 40.684 39.000 0.038 0.000 1.259 116 F HN 0.963 nan 8.300 nan 0.000 0.478 117 T N 1.714 116.308 114.554 0.066 0.000 2.868 117 T HA 0.430 4.780 4.350 0.000 0.000 0.306 117 T C -0.354 174.342 174.700 -0.008 0.000 1.224 117 T CA -0.196 61.966 62.100 0.103 0.000 1.012 117 T CB 1.515 70.429 68.868 0.076 0.000 1.221 117 T HN 0.796 nan 8.240 nan 0.000 0.499 118 S N 1.382 117.111 115.700 0.048 0.000 3.378 118 S HA -0.093 4.377 4.470 0.000 0.000 0.365 118 S C 1.586 176.146 174.600 -0.067 0.000 0.951 118 S CA 1.499 59.705 58.200 0.010 0.000 1.274 118 S CB -1.950 61.250 63.200 -0.001 0.000 0.915 118 S HN 2.308 nan 8.310 nan 0.000 0.513 119 G N 0.738 109.490 108.800 -0.081 0.000 2.550 119 G HA2 -0.394 3.566 3.960 0.000 0.000 0.233 119 G HA3 -0.394 3.566 3.960 0.000 0.000 0.233 119 G C 0.066 174.626 174.900 -0.567 0.000 1.170 119 G CA 0.520 45.520 45.100 -0.166 0.000 0.693 119 G HN 1.018 nan 8.290 nan 0.000 0.512 120 R N 0.172 120.357 120.500 -0.525 0.000 2.797 120 R HA 0.815 5.155 4.340 0.000 0.000 0.251 120 R C -0.148 175.829 176.300 -0.538 0.000 1.107 120 R CA -0.837 54.980 56.100 -0.471 0.000 1.084 120 R CB 1.154 31.328 30.300 -0.210 0.000 1.205 120 R HN 0.179 nan 8.270 nan 0.000 0.515 121 K N 1.046 121.278 120.400 -0.280 0.000 2.201 121 K HA 0.328 4.648 4.320 0.000 0.000 0.278 121 K C -0.942 175.616 176.600 -0.070 0.000 1.027 121 K CA -0.101 56.114 56.287 -0.121 0.000 0.909 121 K CB 0.803 33.303 32.500 -0.000 0.000 1.062 121 K HN 0.499 nan 8.250 nan 0.000 0.465 122 M N 3.809 123.388 119.600 -0.035 0.000 2.277 122 M HA 0.305 4.785 4.480 0.000 0.000 0.282 122 M C -0.859 175.438 176.300 -0.006 0.000 1.074 122 M CA -0.595 54.690 55.300 -0.026 0.000 0.954 122 M CB 2.326 34.904 32.600 -0.038 0.000 1.672 122 M HN 0.434 nan 8.290 nan 0.000 0.471 123 R N 2.973 123.464 120.500 -0.015 0.000 2.234 123 R HA 0.702 5.042 4.340 0.000 0.000 0.324 123 R C -1.132 175.150 176.300 -0.030 0.000 1.054 123 R CA -0.171 55.915 56.100 -0.024 0.000 0.912 123 R CB 0.976 31.238 30.300 -0.063 0.000 1.030 123 R HN 0.613 nan 8.270 nan 0.000 0.455 124 L N 2.180 123.392 121.223 -0.019 0.000 2.362 124 L HA 0.405 4.745 4.340 0.000 0.000 0.271 124 L C 0.267 177.127 176.870 -0.017 0.000 1.002 124 L CA -1.030 53.800 54.840 -0.017 0.000 0.818 124 L CB 2.399 44.454 42.059 -0.007 0.000 1.298 124 L HN 0.653 nan 8.230 nan 0.000 0.420 125 T N -1.048 113.496 114.554 -0.017 0.000 2.814 125 T HA 0.350 4.700 4.350 0.000 0.000 0.297 125 T C 0.015 174.710 174.700 -0.009 0.000 0.956 125 T CA -0.808 61.283 62.100 -0.014 0.000 1.123 125 T CB 0.269 69.128 68.868 -0.015 0.000 0.902 125 T HN 0.672 nan 8.240 nan 0.000 0.528 126 C N 1.325 120.621 119.300 -0.007 0.000 2.562 126 C HA 0.845 5.305 4.460 0.000 0.000 0.332 126 C C 0.651 175.637 174.990 -0.006 0.000 1.201 126 C CA -1.160 57.854 59.018 -0.007 0.000 1.803 126 C CB 1.144 28.879 27.740 -0.008 0.000 2.328 126 C HN 0.866 nan 8.230 nan 0.000 0.500 127 S N 1.830 117.525 115.700 -0.007 0.000 2.548 127 S HA 0.355 4.825 4.470 0.000 0.000 0.277 127 S C -1.090 173.506 174.600 -0.006 0.000 1.315 127 S CA -0.690 57.506 58.200 -0.006 0.000 1.050 127 S CB 0.658 63.854 63.200 -0.006 0.000 0.918 127 S HN 0.726 nan 8.310 nan 0.000 0.497 128 P HA -0.164 nan 4.420 nan 0.000 0.219 128 P C 0.863 178.160 177.300 -0.006 0.000 1.153 128 P CA 1.178 64.275 63.100 -0.005 0.000 0.865 128 P CB -0.060 31.638 31.700 -0.004 0.000 0.788 129 N N -1.330 117.366 118.700 -0.007 0.000 2.586 129 N HA -0.103 4.637 4.740 0.000 0.000 0.191 129 N C 0.385 175.889 175.510 -0.011 0.000 1.085 129 N CA 0.759 53.804 53.050 -0.008 0.000 0.921 129 N CB -0.394 38.088 38.487 -0.008 0.000 0.954 129 N HN 0.140 nan 8.380 nan 0.000 0.448 130 I N 0.309 120.872 120.570 -0.011 0.000 2.441 130 I HA 0.107 4.277 4.170 0.000 0.000 0.295 130 I C -0.190 175.920 176.117 -0.012 0.000 0.994 130 I CA -1.289 60.003 61.300 -0.015 0.000 1.144 130 I CB 1.660 39.650 38.000 -0.016 0.000 1.314 130 I HN -0.192 nan 8.210 nan 0.000 0.445 131 D N 5.967 126.358 120.400 -0.016 0.000 2.508 131 D HA 0.234 4.874 4.640 0.000 0.000 0.224 131 D C 1.050 177.343 176.300 -0.012 0.000 1.171 131 D CA 0.015 54.007 54.000 -0.013 0.000 1.006 131 D CB 0.768 41.559 40.800 -0.016 0.000 1.073 131 D HN 0.618 nan 8.370 nan 0.000 0.513 132 A N 2.406 125.222 122.820 -0.007 0.000 2.186 132 A HA -0.015 4.305 4.320 0.000 0.000 0.219 132 A C 1.648 179.230 177.584 -0.003 0.000 1.159 132 A CA 1.605 53.640 52.037 -0.004 0.000 0.680 132 A CB 0.180 19.181 19.000 0.002 0.000 0.787 132 A HN 0.484 nan 8.150 nan 0.000 0.467 133 A N -1.029 121.788 122.820 -0.005 0.000 2.551 133 A HA 0.344 4.664 4.320 0.000 0.000 0.252 133 A C 1.598 179.180 177.584 -0.004 0.000 1.199 133 A CA 0.861 52.895 52.037 -0.004 0.000 0.972 133 A CB -0.318 18.681 19.000 -0.002 0.000 1.153 133 A HN 0.837 nan 8.150 nan 0.000 0.559 134 S N -0.012 115.684 115.700 -0.007 0.000 2.671 134 S HA 0.299 4.769 4.470 0.000 0.000 0.220 134 S C 0.245 174.838 174.600 -0.011 0.000 0.951 134 S CA -0.189 58.006 58.200 -0.007 0.000 0.932 134 S CB -0.716 62.477 63.200 -0.012 0.000 0.777 134 S HN 0.342 nan 8.310 nan 0.000 0.508 135 L N 2.832 124.048 121.223 -0.011 0.000 2.312 135 L HA 0.343 4.683 4.340 0.000 0.000 0.287 135 L C 0.182 177.052 176.870 0.001 0.000 1.091 135 L CA -0.469 54.362 54.840 -0.015 0.000 0.846 135 L CB 0.650 42.696 42.059 -0.022 0.000 1.219 135 L HN 0.180 nan 8.230 nan 0.000 0.439 136 K N 3.434 123.849 120.400 0.024 0.000 2.258 136 K HA 0.185 4.505 4.320 0.000 0.000 0.264 136 K C -0.190 176.449 176.600 0.066 0.000 1.007 136 K CA -0.549 55.784 56.287 0.077 0.000 0.941 136 K CB 0.796 33.392 32.500 0.160 0.000 0.966 136 K HN 0.356 nan 8.250 nan 0.000 0.480 137 K N 1.317 121.751 120.400 0.057 0.000 2.336 137 K HA 0.080 4.400 4.320 0.000 0.000 0.290 137 K C 0.260 176.843 176.600 -0.028 0.000 1.067 137 K CA 0.222 56.511 56.287 0.003 0.000 0.962 137 K CB 0.185 32.711 32.500 0.043 0.000 1.008 137 K HN 0.901 nan 8.250 nan 0.000 0.467 138 G N 2.794 111.426 108.800 -0.280 0.000 2.742 138 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 138 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 138 G C -0.637 174.254 174.900 -0.015 0.000 1.143 138 G CA -0.636 44.082 45.100 -0.637 0.000 1.064 138 G HN 0.569 nan 8.290 nan 0.000 0.529 139 Q N 0.477 120.343 119.800 0.110 0.000 2.321 139 Q HA 0.540 4.880 4.340 0.000 0.000 0.270 139 Q C 0.448 176.511 176.000 0.105 0.000 1.032 139 Q CA -0.599 55.372 55.803 0.281 0.000 0.784 139 Q CB 1.277 30.063 28.738 0.080 0.000 1.264 139 Q HN 0.361 nan 8.270 nan 0.000 0.448 140 T N 2.351 116.985 114.554 0.134 0.000 2.819 140 T HA 0.127 4.477 4.350 0.000 0.000 0.282 140 T C 0.287 174.876 174.700 -0.185 0.000 1.013 140 T CA 0.154 62.227 62.100 -0.046 0.000 1.159 140 T CB -0.213 68.601 68.868 -0.089 0.000 1.007 140 T HN 0.454 nan 8.240 nan 0.000 0.514 141 V N 1.239 121.019 119.914 -0.223 0.000 3.158 141 V HA 0.839 4.959 4.120 0.000 0.000 0.311 141 V C -0.539 175.342 176.094 -0.355 0.000 1.181 141 V CA -1.543 60.607 62.300 -0.250 0.000 1.054 141 V CB 2.357 34.102 31.823 -0.129 0.000 1.085 141 V HN 0.830 nan 8.190 nan 0.000 0.446 142 R N 0.637 120.988 120.500 -0.247 0.000 2.686 142 R HA 0.843 5.183 4.340 0.000 0.000 0.286 142 R C -2.118 174.180 176.300 -0.004 0.000 0.969 142 R CA -0.661 55.350 56.100 -0.149 0.000 0.898 142 R CB 1.846 32.072 30.300 -0.123 0.000 1.183 142 R HN 0.797 nan 8.270 nan 0.000 0.456 143 L N 3.359 124.626 121.223 0.074 0.000 2.409 143 L HA 0.459 4.799 4.340 0.000 0.000 0.262 143 L C -0.244 176.663 176.870 0.063 0.000 0.992 143 L CA -0.969 53.903 54.840 0.054 0.000 0.817 143 L CB 1.722 43.809 42.059 0.047 0.000 1.350 143 L HN 0.698 nan 8.230 nan 0.000 0.411 144 N N 0.487 119.210 118.700 0.039 0.000 2.447 144 N HA 0.266 5.006 4.740 0.000 0.000 0.271 144 N C 0.389 175.913 175.510 0.025 0.000 1.226 144 N CA -0.471 52.598 53.050 0.032 0.000 0.980 144 N CB 0.876 39.376 38.487 0.021 0.000 1.206 144 N HN 0.738 nan 8.380 nan 0.000 0.558 145 E N 0.426 120.638 120.200 0.019 0.000 2.146 145 E HA -0.255 4.095 4.350 0.000 0.000 0.241 145 E C 0.230 176.837 176.600 0.011 0.000 0.937 145 E CA 2.447 58.855 56.400 0.013 0.000 0.916 145 E CB -0.720 28.985 29.700 0.008 0.000 0.884 145 E HN 0.811 nan 8.360 nan 0.000 0.561 146 A N 0.821 123.645 122.820 0.007 0.000 2.545 146 A HA 0.150 4.470 4.320 0.000 0.000 0.253 146 A C -0.370 177.217 177.584 0.005 0.000 1.074 146 A CA 0.066 52.105 52.037 0.004 0.000 0.760 146 A CB -0.336 18.664 19.000 0.001 0.000 1.005 146 A HN 0.270 nan 8.150 nan 0.000 0.506 147 L N 3.625 124.851 121.223 0.005 0.000 2.623 147 L HA 0.207 4.547 4.340 0.000 0.000 0.281 147 L C 0.405 177.278 176.870 0.004 0.000 1.150 147 L CA 0.787 55.632 54.840 0.008 0.000 0.965 147 L CB -0.572 41.491 42.059 0.006 0.000 1.303 147 L HN 0.585 nan 8.230 nan 0.000 0.467 148 T N 2.036 116.594 114.554 0.007 0.000 2.841 148 T HA 0.449 4.799 4.350 0.000 0.000 0.285 148 T C -0.059 174.642 174.700 0.002 0.000 0.991 148 T CA -0.588 61.513 62.100 0.002 0.000 0.966 148 T CB 1.729 70.598 68.868 0.001 0.000 0.962 148 T HN 0.118 nan 8.240 nan 0.000 0.438 149 V N 4.157 124.068 119.914 -0.005 0.000 2.508 149 V HA 0.208 4.328 4.120 0.000 0.000 0.281 149 V C 1.201 177.286 176.094 -0.015 0.000 1.041 149 V CA -0.225 62.067 62.300 -0.014 0.000 1.016 149 V CB 0.638 32.447 31.823 -0.023 0.000 0.984 149 V HN 0.870 nan 8.190 nan 0.000 0.478 150 V N 0.898 120.802 119.914 -0.017 0.000 3.398 150 V HA 0.499 4.619 4.120 0.000 0.000 0.298 150 V C 0.195 176.275 176.094 -0.022 0.000 1.496 150 V CA 0.071 62.364 62.300 -0.013 0.000 1.044 150 V CB -0.210 31.614 31.823 0.001 0.000 0.880 150 V HN 0.883 nan 8.190 nan 0.000 0.443 151 E N 0.030 120.204 120.200 -0.043 0.000 2.423 151 E HA 0.761 5.111 4.350 0.000 0.000 0.280 151 E C -1.459 175.087 176.600 -0.089 0.000 1.030 151 E CA -0.265 56.101 56.400 -0.056 0.000 0.812 151 E CB 2.394 32.065 29.700 -0.049 0.000 1.313 151 E HN 0.341 nan 8.360 nan 0.000 0.456 152 A N 0.751 123.514 122.820 -0.094 0.000 2.337 152 A HA 0.880 5.200 4.320 0.000 0.000 0.331 152 A C -0.137 177.357 177.584 -0.149 0.000 1.137 152 A CA 0.217 52.179 52.037 -0.125 0.000 0.807 152 A CB 1.616 20.552 19.000 -0.107 0.000 1.250 152 A HN 0.595 nan 8.150 nan 0.000 0.468 153 G N -0.771 107.911 108.800 -0.197 0.000 3.257 153 G HA2 0.619 4.579 3.960 0.000 0.000 0.205 153 G HA3 0.619 4.579 3.960 0.000 0.000 0.205 153 G C 0.233 174.972 174.900 -0.269 0.000 1.234 153 G CA 0.488 45.467 45.100 -0.200 0.000 0.918 153 G HN 0.987 nan 8.290 nan 0.000 0.602 154 T N -1.580 112.814 114.554 -0.266 0.000 2.235 154 T HA 0.577 4.927 4.350 0.000 0.000 0.194 154 T C -0.867 173.557 174.700 -0.459 0.000 0.754 154 T CA -0.136 61.694 62.100 -0.451 0.000 1.547 154 T CB 0.437 69.173 68.868 -0.220 0.000 3.195 154 T HN 0.126 nan 8.240 nan 0.000 0.408 155 F N 1.934 121.922 119.950 0.063 0.000 2.610 155 F HA 0.439 4.966 4.527 0.000 0.000 0.355 155 F C 0.043 175.806 175.800 -0.061 0.000 1.140 155 F CA -1.758 56.321 58.000 0.132 0.000 1.037 155 F CB 0.507 39.670 39.000 0.271 0.000 1.287 155 F HN 0.455 nan 8.300 nan 0.000 0.457 156 E N 1.872 122.042 120.200 -0.049 0.000 2.975 156 E HA 0.120 4.470 4.350 0.000 0.000 0.269 156 E C 0.087 176.512 176.600 -0.293 0.000 0.905 156 E CA 0.577 56.827 56.400 -0.250 0.000 0.967 156 E CB 0.541 29.951 29.700 -0.482 0.000 0.925 156 E HN 0.637 nan 8.360 nan 0.000 0.507 157 A N 3.448 126.182 122.820 -0.143 0.000 3.253 157 A HA 0.438 4.758 4.320 0.000 0.000 0.290 157 A C -0.879 176.662 177.584 -0.072 0.000 0.950 157 A CA -0.462 51.525 52.037 -0.083 0.000 0.986 157 A CB 0.044 19.044 19.000 0.001 0.000 1.104 157 A HN 0.297 nan 8.150 nan 0.000 0.481 158 V N -2.941 116.906 119.914 -0.111 0.000 3.036 158 V HA 0.937 5.057 4.120 0.000 0.000 0.280 158 V C 0.115 176.166 176.094 -0.071 0.000 1.497 158 V CA -0.171 62.088 62.300 -0.069 0.000 0.982 158 V CB 0.813 32.604 31.823 -0.053 0.000 1.171 158 V HN 1.991 nan 8.190 nan 0.000 0.444 159 G N 1.660 110.437 108.800 -0.039 0.000 2.240 159 G HA2 0.181 4.141 3.960 0.000 0.000 0.199 159 G HA3 0.181 4.141 3.960 0.000 0.000 0.199 159 G C -0.921 173.972 174.900 -0.011 0.000 1.342 159 G CA -0.069 45.016 45.100 -0.025 0.000 1.145 159 G HN 1.177 nan 8.290 nan 0.000 0.477 160 E N 0.248 120.453 120.200 0.009 0.000 2.316 160 E HA 0.392 4.742 4.350 0.000 0.000 0.275 160 E C -0.416 176.204 176.600 0.033 0.000 1.029 160 E CA -0.551 55.857 56.400 0.014 0.000 0.871 160 E CB 0.464 30.188 29.700 0.039 0.000 1.022 160 E HN 0.237 nan 8.360 nan 0.000 0.418 161 I N 4.258 124.840 120.570 0.021 0.000 2.304 161 I HA 0.105 4.275 4.170 0.000 0.000 0.291 161 I C -0.260 175.886 176.117 0.050 0.000 1.018 161 I CA -0.216 61.104 61.300 0.033 0.000 1.260 161 I CB 0.596 38.608 38.000 0.019 0.000 1.390 161 I HN 0.362 nan 8.210 nan 0.000 0.475 162 S N 4.008 119.741 115.700 0.055 0.000 2.536 162 S HA 0.736 5.206 4.470 0.000 0.000 0.298 162 S C -0.074 174.548 174.600 0.036 0.000 1.083 162 S CA -0.856 57.378 58.200 0.056 0.000 0.995 162 S CB 1.654 64.892 63.200 0.062 0.000 1.058 162 S HN 0.567 nan 8.310 nan 0.000 0.488 163 T N 2.177 116.749 114.554 0.029 0.000 2.913 163 T HA 0.579 4.929 4.350 0.000 0.000 0.287 163 T C -0.016 174.687 174.700 0.006 0.000 1.008 163 T CA -0.973 61.136 62.100 0.016 0.000 1.067 163 T CB 0.508 69.384 68.868 0.014 0.000 0.996 163 T HN 0.706 nan 8.240 nan 0.000 0.513 164 L N 0.339 121.561 121.223 -0.002 0.000 2.334 164 L HA 0.628 4.968 4.340 0.000 0.000 0.276 164 L C 0.793 177.653 176.870 -0.017 0.000 1.014 164 L CA -1.127 53.705 54.840 -0.013 0.000 0.815 164 L CB 1.317 43.364 42.059 -0.020 0.000 1.268 164 L HN 0.774 nan 8.230 nan 0.000 0.428 165 R N 1.320 121.807 120.500 -0.022 0.000 2.064 165 R HA 0.189 4.529 4.340 0.000 0.000 0.221 165 R C -0.049 176.235 176.300 -0.025 0.000 1.136 165 R CA 1.210 57.297 56.100 -0.022 0.000 0.980 165 R CB 0.564 30.849 30.300 -0.024 0.000 0.876 165 R HN 0.940 nan 8.270 nan 0.000 0.437 166 E N -0.780 119.401 120.200 -0.033 0.000 2.429 166 E HA 0.192 4.542 4.350 0.000 0.000 0.280 166 E C -0.741 175.832 176.600 -0.046 0.000 1.068 166 E CA -0.790 55.589 56.400 -0.035 0.000 0.837 166 E CB 1.061 30.742 29.700 -0.032 0.000 1.357 166 E HN 0.051 nan 8.360 nan 0.000 0.455 167 I N -0.042 120.500 120.570 -0.046 0.000 3.488 167 I HA 0.383 4.553 4.170 0.000 0.000 0.259 167 I C 0.374 176.456 176.117 -0.059 0.000 1.247 167 I CA -0.987 60.279 61.300 -0.056 0.000 0.812 167 I CB 0.138 38.105 38.000 -0.054 0.000 1.672 167 I HN 0.316 nan 8.210 nan 0.000 0.819 168 L N -0.033 121.153 121.223 -0.063 0.000 2.303 168 L HA 0.445 4.785 4.340 0.000 0.000 0.266 168 L C 1.304 178.148 176.870 -0.044 0.000 1.011 168 L CA -0.808 53.995 54.840 -0.062 0.000 0.818 168 L CB 1.860 43.867 42.059 -0.086 0.000 1.326 168 L HN 0.810 nan 8.230 nan 0.000 0.435 169 A N 0.734 123.529 122.820 -0.041 0.000 1.896 169 A HA -0.285 4.035 4.320 0.000 0.000 0.220 169 A C 1.543 179.120 177.584 -0.011 0.000 1.206 169 A CA 2.655 54.676 52.037 -0.027 0.000 0.647 169 A CB -0.676 18.306 19.000 -0.030 0.000 0.828 169 A HN 0.915 nan 8.150 nan 0.000 0.455 170 D N -1.765 118.629 120.400 -0.011 0.000 2.264 170 D HA 0.196 4.836 4.640 0.000 0.000 0.208 170 D C 1.581 177.934 176.300 0.088 0.000 0.966 170 D CA 1.510 55.536 54.000 0.045 0.000 0.864 170 D CB -0.247 40.563 40.800 0.016 0.000 0.933 170 D HN 0.663 nan 8.370 nan 0.000 0.499 171 G N -0.164 108.638 108.800 0.003 0.000 2.219 171 G HA2 -0.391 3.569 3.960 0.000 0.000 0.271 171 G HA3 -0.391 3.569 3.960 0.000 0.000 0.271 171 G C 0.952 175.786 174.900 -0.110 0.000 0.991 171 G CA 0.958 46.026 45.100 -0.053 0.000 0.685 171 G HN 0.474 nan 8.290 nan 0.000 0.531 172 H N -0.477 118.573 119.070 -0.032 0.000 2.654 172 H HA 0.176 4.732 4.556 -0.000 0.000 0.264 172 H C 1.540 176.834 175.328 -0.057 0.000 0.954 172 H CA 0.674 56.729 56.048 0.012 0.000 1.199 172 H CB 0.679 30.513 29.762 0.119 0.000 1.446 172 H HN 0.428 nan 8.280 nan 0.000 0.516 173 R N 0.059 120.525 120.500 -0.057 0.000 2.807 173 R HA 0.713 5.053 4.340 0.000 0.000 0.276 173 R C -1.081 175.122 176.300 -0.162 0.000 0.979 173 R CA -0.708 55.262 56.100 -0.215 0.000 0.928 173 R CB 2.708 32.764 30.300 -0.407 0.000 1.191 173 R HN 0.029 nan 8.270 nan 0.000 0.471 174 A N 1.471 124.190 122.820 -0.168 0.000 2.587 174 A HA 0.509 4.829 4.320 0.000 0.000 0.293 174 A C -1.716 175.803 177.584 -0.109 0.000 1.087 174 A CA -0.710 51.256 52.037 -0.119 0.000 0.692 174 A CB 1.540 20.486 19.000 -0.091 0.000 1.291 174 A HN 0.521 nan 8.150 nan 0.000 0.407 175 L N 1.723 122.896 121.223 -0.083 0.000 2.313 175 L HA 0.563 4.903 4.340 0.000 0.000 0.282 175 L C -0.729 176.111 176.870 -0.050 0.000 1.092 175 L CA 0.316 55.116 54.840 -0.066 0.000 0.831 175 L CB 0.876 42.901 42.059 -0.056 0.000 1.159 175 L HN 0.435 nan 8.230 nan 0.000 0.442 176 V N 5.603 125.492 119.914 -0.042 0.000 2.604 176 V HA 0.436 4.556 4.120 0.000 0.000 0.305 176 V C -0.505 175.580 176.094 -0.015 0.000 1.043 176 V CA -0.850 61.436 62.300 -0.023 0.000 0.888 176 V CB 1.900 33.715 31.823 -0.014 0.000 0.995 176 V HN 0.467 nan 8.190 nan 0.000 0.429 177 V N 4.929 124.838 119.914 -0.007 0.000 2.347 177 V HA 0.777 4.897 4.120 0.000 0.000 0.280 177 V C 0.835 176.938 176.094 0.015 0.000 1.021 177 V CA 0.444 62.740 62.300 -0.007 0.000 0.847 177 V CB 0.932 32.748 31.823 -0.012 0.000 0.990 177 V HN 0.993 nan 8.190 nan 0.000 0.444 178 G N 5.231 114.043 108.800 0.020 0.000 2.529 178 G HA2 0.086 4.046 3.960 0.000 0.000 0.234 178 G HA3 0.086 4.046 3.960 0.000 0.000 0.234 178 G C 0.892 175.847 174.900 0.091 0.000 1.527 178 G CA 0.773 45.928 45.100 0.092 0.000 1.062 178 G HN 0.929 nan 8.290 nan 0.000 0.558 179 H N -0.802 118.273 119.070 0.008 0.000 2.287 179 H HA 0.218 4.774 4.556 0.000 0.000 0.309 179 H C 1.894 177.225 175.328 0.005 0.000 1.059 179 H CA 0.922 56.974 56.048 0.007 0.000 1.357 179 H CB -1.024 28.743 29.762 0.008 0.000 1.409 179 H HN 0.395 nan 8.280 nan 0.000 0.515 180 A N 1.575 124.071 122.820 -0.539 0.000 2.916 180 A HA 0.059 4.379 4.320 0.000 0.000 0.254 180 A C -0.027 177.436 177.584 -0.202 0.000 1.544 180 A CA 0.321 52.178 52.037 -0.299 0.000 1.224 180 A CB -0.876 17.924 19.000 -0.333 0.000 1.012 180 A HN 0.514 nan 8.150 nan 0.000 0.636 181 D N -0.460 119.860 120.400 -0.134 0.000 3.067 181 D HA -0.193 4.447 4.640 0.000 0.000 0.216 181 D C 0.439 176.689 176.300 -0.082 0.000 1.162 181 D CA 1.592 55.544 54.000 -0.080 0.000 0.960 181 D CB -0.886 39.881 40.800 -0.054 0.000 1.129 181 D HN 0.951 nan 8.370 nan 0.000 0.408 182 E N 1.662 121.790 120.200 -0.120 0.000 2.324 182 E HA 0.123 4.473 4.350 0.000 0.000 0.271 182 E C -0.527 176.040 176.600 -0.056 0.000 1.028 182 E CA 0.331 56.678 56.400 -0.088 0.000 0.890 182 E CB 0.553 30.188 29.700 -0.109 0.000 1.004 182 E HN 0.160 nan 8.360 nan 0.000 0.431 183 E N 5.057 125.233 120.200 -0.041 0.000 2.113 183 E HA 0.327 4.677 4.350 0.000 0.000 0.273 183 E C -0.529 176.052 176.600 -0.032 0.000 0.924 183 E CA -0.545 55.834 56.400 -0.034 0.000 0.764 183 E CB 1.571 31.251 29.700 -0.034 0.000 1.104 183 E HN 0.427 nan 8.360 nan 0.000 0.406 184 R N 1.248 121.731 120.500 -0.028 0.000 2.856 184 R HA 0.666 5.006 4.340 0.000 0.000 0.258 184 R C -0.777 175.492 176.300 -0.053 0.000 1.066 184 R CA -1.041 55.041 56.100 -0.029 0.000 1.045 184 R CB 1.651 31.947 30.300 -0.007 0.000 1.178 184 R HN 0.191 nan 8.270 nan 0.000 0.499 185 V N 1.712 121.584 119.914 -0.070 0.000 2.487 185 V HA 0.474 4.594 4.120 0.000 0.000 0.298 185 V C -0.987 175.018 176.094 -0.149 0.000 1.028 185 V CA -0.522 61.703 62.300 -0.125 0.000 0.860 185 V CB 1.897 33.631 31.823 -0.149 0.000 0.991 185 V HN 0.522 nan 8.190 nan 0.000 0.427 186 V N 5.736 125.536 119.914 -0.191 0.000 2.971 186 V HA 0.704 4.824 4.120 0.000 0.000 0.309 186 V C -1.581 174.331 176.094 -0.302 0.000 1.130 186 V CA -0.669 61.522 62.300 -0.183 0.000 0.964 186 V CB 2.195 33.965 31.823 -0.088 0.000 1.029 186 V HN 0.851 nan 8.190 nan 0.000 0.427 187 W N 4.456 125.429 121.300 -0.544 0.000 2.237 187 W HA 0.687 5.347 4.660 0.000 0.000 0.335 187 W C -0.356 175.739 176.519 -0.707 0.000 1.230 187 W CA -0.583 56.350 57.345 -0.686 0.000 1.253 187 W CB 0.457 29.270 29.460 -1.079 0.000 1.129 187 W HN 0.437 nan 8.180 nan 0.000 0.590 188 L N 2.850 123.982 121.223 -0.153 0.000 2.295 188 L HA 0.597 4.937 4.340 0.000 0.000 0.285 188 L C 0.532 177.348 176.870 -0.091 0.000 1.035 188 L CA -0.838 53.913 54.840 -0.148 0.000 0.806 188 L CB 0.827 42.825 42.059 -0.103 0.000 1.214 188 L HN 0.552 nan 8.230 nan 0.000 0.426 189 A N 1.645 124.372 122.820 -0.157 0.000 2.388 189 A HA 0.252 4.572 4.320 0.000 0.000 0.257 189 A C 0.755 178.246 177.584 -0.155 0.000 1.095 189 A CA -0.541 51.392 52.037 -0.175 0.000 0.791 189 A CB 0.178 18.827 19.000 -0.585 0.000 1.029 189 A HN 0.877 nan 8.150 nan 0.000 0.489 190 D N 2.336 122.712 120.400 -0.040 0.000 2.412 190 D HA -0.214 4.426 4.640 0.000 0.000 0.191 190 D C -1.001 175.290 176.300 -0.016 0.000 1.019 190 D CA 2.348 56.352 54.000 0.007 0.000 0.866 190 D CB -2.186 38.662 40.800 0.079 0.000 0.966 190 D HN 0.442 nan 8.370 nan 0.000 0.459 191 P HA -0.149 nan 4.420 nan 0.000 0.229 191 P C 0.728 178.014 177.300 -0.024 0.000 1.145 191 P CA 1.106 64.217 63.100 0.018 0.000 0.776 191 P CB -0.433 31.284 31.700 0.029 0.000 0.775 192 L N -3.574 117.618 121.223 -0.051 0.000 3.076 192 L HA 0.207 4.547 4.340 0.000 0.000 0.271 192 L C 0.693 177.527 176.870 -0.059 0.000 1.152 192 L CA -0.096 54.712 54.840 -0.054 0.000 0.996 192 L CB 0.139 42.153 42.059 -0.075 0.000 1.453 192 L HN -0.181 nan 8.230 nan 0.000 0.571 193 I N -1.484 119.045 120.570 -0.068 0.000 2.954 193 I HA 0.653 4.823 4.170 0.000 0.000 0.312 193 I C 0.166 176.253 176.117 -0.050 0.000 1.391 193 I CA -1.164 60.088 61.300 -0.079 0.000 0.906 193 I CB 0.507 38.419 38.000 -0.147 0.000 2.079 193 I HN -0.070 nan 8.210 nan 0.000 0.618 194 A N 2.185 124.992 122.820 -0.022 0.000 2.327 194 A HA 0.635 4.955 4.320 0.000 0.000 0.283 194 A C 1.380 178.958 177.584 -0.010 0.000 1.127 194 A CA -0.441 51.594 52.037 -0.004 0.000 0.810 194 A CB 0.690 19.698 19.000 0.015 0.000 1.066 194 A HN 0.565 nan 8.150 nan 0.000 0.492 195 E N 2.332 122.529 120.200 -0.006 0.000 2.017 195 E HA -0.224 4.126 4.350 0.000 0.000 0.193 195 E C 0.327 176.926 176.600 -0.002 0.000 0.997 195 E CA 1.427 57.824 56.400 -0.006 0.000 0.804 195 E CB -0.856 28.842 29.700 -0.002 0.000 0.757 195 E HN 0.835 nan 8.360 nan 0.000 0.448 196 D N 1.626 122.028 120.400 0.003 0.000 2.430 196 D HA -0.097 4.543 4.640 0.000 0.000 0.260 196 D C 0.209 176.513 176.300 0.006 0.000 1.244 196 D CA 0.418 54.422 54.000 0.006 0.000 0.986 196 D CB -0.482 40.324 40.800 0.010 0.000 0.925 196 D HN 0.183 nan 8.370 nan 0.000 0.506 197 L N 0.688 121.912 121.223 0.002 0.000 2.275 197 L HA 0.318 4.658 4.340 0.000 0.000 0.288 197 L C -2.072 174.797 176.870 -0.001 0.000 1.046 197 L CA -1.990 52.851 54.840 0.001 0.000 0.805 197 L CB 1.288 43.345 42.059 -0.003 0.000 1.193 197 L HN -0.342 nan 8.230 nan 0.000 0.426 198 P HA -0.022 nan 4.420 nan 0.000 0.271 198 P C -0.754 176.545 177.300 -0.002 0.000 1.238 198 P CA -0.105 62.995 63.100 0.000 0.000 0.794 198 P CB 0.567 32.269 31.700 0.002 0.000 0.959 199 D N 0.686 121.085 120.400 -0.003 0.000 2.970 199 D HA 0.222 4.862 4.640 0.000 0.000 0.282 199 D C 1.526 177.824 176.300 -0.003 0.000 1.291 199 D CA 0.314 54.312 54.000 -0.004 0.000 0.967 199 D CB -0.236 40.561 40.800 -0.005 0.000 1.017 199 D HN 0.521 nan 8.370 nan 0.000 0.512 200 G N 1.494 110.293 108.800 -0.002 0.000 4.608 200 G HA2 -0.368 3.592 3.960 0.000 0.000 0.352 200 G HA3 -0.368 3.592 3.960 0.000 0.000 0.352 200 G C 0.414 175.314 174.900 -0.000 0.000 1.395 200 G CA 0.462 45.562 45.100 -0.001 0.000 1.148 200 G HN 0.563 nan 8.290 nan 0.000 0.804 201 L N -0.141 121.081 121.223 -0.001 0.000 0.610 201 L HA -0.084 4.256 4.340 0.000 0.000 0.357 201 L C -1.554 175.315 176.870 -0.001 0.000 1.004 201 L CA -0.008 54.831 54.840 -0.001 0.000 1.222 201 L CB -0.772 41.287 42.059 -0.000 0.000 0.146 201 L HN 0.704 nan 8.230 nan 0.000 0.122 202 P HA 0.016 nan 4.420 nan 0.000 0.271 202 P C -0.504 176.797 177.300 0.000 0.000 1.233 202 P CA 0.161 63.261 63.100 -0.001 0.000 0.795 202 P CB 0.381 32.080 31.700 -0.001 0.000 0.936 203 E N -0.241 119.959 120.200 0.000 0.000 2.598 203 E HA 0.310 4.660 4.350 0.000 0.000 0.233 203 E C 0.379 176.979 176.600 0.001 0.000 1.173 203 E CA -0.232 56.169 56.400 0.001 0.000 1.473 203 E CB 0.079 29.780 29.700 0.002 0.000 1.398 203 E HN 0.437 nan 8.360 nan 0.000 0.431 204 A N 0.342 123.163 122.820 0.001 0.000 2.456 204 A HA 0.222 4.542 4.320 0.000 0.000 0.237 204 A C 1.031 178.616 177.584 0.001 0.000 1.217 204 A CA -0.227 51.811 52.037 0.001 0.000 0.962 204 A CB 0.474 19.474 19.000 0.000 0.000 1.079 204 A HN 0.250 nan 8.150 nan 0.000 0.536 205 L N 0.969 122.192 121.223 0.001 0.000 2.978 205 L HA 0.172 4.512 4.340 0.000 0.000 0.239 205 L C 0.004 176.875 176.870 0.002 0.000 1.293 205 L CA -0.404 54.437 54.840 0.001 0.000 1.085 205 L CB -0.790 41.270 42.059 0.001 0.000 1.432 205 L HN 0.391 nan 8.230 nan 0.000 0.512 206 N N 0.785 119.487 118.700 0.002 0.000 2.318 206 N HA -0.294 4.446 4.740 0.000 0.000 0.141 206 N C 0.179 175.691 175.510 0.003 0.000 0.808 206 N CA 1.205 54.256 53.050 0.003 0.000 0.878 206 N CB -0.186 38.303 38.487 0.003 0.000 0.783 206 N HN 0.301 nan 8.380 nan 0.000 0.739 207 D N 0.491 120.893 120.400 0.004 0.000 2.629 207 D HA -0.013 4.627 4.640 0.000 0.000 0.228 207 D C 0.556 176.859 176.300 0.005 0.000 1.127 207 D CA 0.716 54.719 54.000 0.004 0.000 0.855 207 D CB 0.371 41.173 40.800 0.005 0.000 1.180 207 D HN 0.203 nan 8.370 nan 0.000 0.484 208 D N -0.302 120.101 120.400 0.006 0.000 2.949 208 D HA 0.016 4.656 4.640 0.000 0.000 0.247 208 D C 0.503 176.808 176.300 0.008 0.000 1.552 208 D CA 1.791 55.795 54.000 0.006 0.000 1.231 208 D CB -0.642 40.161 40.800 0.005 0.000 0.990 208 D HN 0.612 nan 8.370 nan 0.000 0.270 209 T N -0.432 114.127 114.554 0.009 0.000 4.040 209 T HA -0.307 4.043 4.350 0.000 0.000 0.341 209 T C 0.108 174.816 174.700 0.014 0.000 0.758 209 T CA 1.067 63.175 62.100 0.012 0.000 1.893 209 T CB -1.955 66.920 68.868 0.012 0.000 1.886 209 T HN 0.267 nan 8.240 nan 0.000 0.833 210 R N 1.058 121.565 120.500 0.012 0.000 2.371 210 R HA 0.490 4.830 4.340 0.000 0.000 0.312 210 R C -2.520 173.787 176.300 0.013 0.000 0.980 210 R CA -2.285 53.822 56.100 0.012 0.000 0.867 210 R CB 1.042 31.347 30.300 0.009 0.000 1.163 210 R HN 0.111 nan 8.270 nan 0.000 0.492 211 P HA -0.199 nan 4.420 nan 0.000 0.207 211 P C -0.903 176.404 177.300 0.012 0.000 0.945 211 P CA 0.963 64.074 63.100 0.018 0.000 1.033 211 P CB -0.141 31.572 31.700 0.023 0.000 1.023 212 R N 1.551 122.056 120.500 0.008 0.000 2.797 212 R HA 0.587 4.927 4.340 0.000 0.000 0.251 212 R C -0.330 175.969 176.300 -0.002 0.000 1.107 212 R CA -1.147 54.955 56.100 0.003 0.000 1.084 212 R CB 1.359 31.660 30.300 0.002 0.000 1.205 212 R HN -0.051 nan 8.270 nan 0.000 0.515 213 K N 0.853 121.249 120.400 -0.006 0.000 2.218 213 K HA 0.206 4.526 4.320 0.000 0.000 0.276 213 K C -0.654 175.937 176.600 -0.015 0.000 1.022 213 K CA -0.610 55.669 56.287 -0.013 0.000 0.946 213 K CB 0.763 33.254 32.500 -0.015 0.000 1.000 213 K HN 0.356 nan 8.250 nan 0.000 0.468 214 L N 4.563 125.773 121.223 -0.022 0.000 2.462 214 L HA 0.107 4.447 4.340 0.000 0.000 0.272 214 L C 0.274 177.131 176.870 -0.021 0.000 1.166 214 L CA 0.905 55.731 54.840 -0.022 0.000 0.880 214 L CB 0.343 42.383 42.059 -0.032 0.000 1.142 214 L HN 0.482 nan 8.230 nan 0.000 0.473 215 R N 4.412 124.902 120.500 -0.016 0.000 2.637 215 R HA 0.387 4.727 4.340 0.000 0.000 0.291 215 R C -2.381 173.911 176.300 -0.014 0.000 0.963 215 R CA -1.990 54.102 56.100 -0.014 0.000 0.901 215 R CB 1.072 31.366 30.300 -0.009 0.000 1.160 215 R HN 0.248 nan 8.270 nan 0.000 0.457 216 P HA 0.095 nan 4.420 nan 0.000 0.244 216 P C 0.316 177.609 177.300 -0.011 0.000 1.723 216 P CA 0.536 63.627 63.100 -0.015 0.000 1.110 216 P CB -0.036 31.654 31.700 -0.016 0.000 1.972 217 G N 0.351 109.146 108.800 -0.008 0.000 4.378 217 G HA2 -0.073 3.887 3.960 0.000 0.000 0.214 217 G HA3 -0.073 3.887 3.960 0.000 0.000 0.214 217 G C -0.169 174.731 174.900 -0.001 0.000 0.740 217 G CA -0.429 44.668 45.100 -0.004 0.000 0.826 217 G HN 0.224 nan 8.290 nan 0.000 0.549 218 D N 1.397 121.795 120.400 -0.002 0.000 2.362 218 D HA 0.452 5.092 4.640 0.000 0.000 0.238 218 D C 0.293 176.596 176.300 0.005 0.000 1.212 218 D CA 0.667 54.667 54.000 0.001 0.000 0.902 218 D CB 1.057 41.856 40.800 -0.001 0.000 1.180 218 D HN 0.066 nan 8.370 nan 0.000 0.445 219 S N 0.236 115.942 115.700 0.010 0.000 2.437 219 S HA 0.524 4.994 4.470 0.000 0.000 0.305 219 S C -0.321 174.291 174.600 0.020 0.000 1.109 219 S CA -0.708 57.501 58.200 0.016 0.000 1.099 219 S CB 0.679 63.890 63.200 0.017 0.000 1.004 219 S HN 0.164 nan 8.310 nan 0.000 0.475 220 L N 2.616 123.854 121.223 0.025 0.000 2.333 220 L HA 0.646 4.986 4.340 0.000 0.000 0.269 220 L C -0.661 176.242 176.870 0.056 0.000 1.010 220 L CA -0.734 54.128 54.840 0.036 0.000 0.818 220 L CB 1.224 43.298 42.059 0.026 0.000 1.306 220 L HN 0.556 nan 8.230 nan 0.000 0.430 221 L N 3.385 124.657 121.223 0.082 0.000 2.265 221 L HA 0.810 5.150 4.340 0.000 0.000 0.289 221 L C -0.532 176.444 176.870 0.176 0.000 1.033 221 L CA -0.307 54.593 54.840 0.100 0.000 0.814 221 L CB 1.208 43.322 42.059 0.091 0.000 1.203 221 L HN 0.443 nan 8.230 nan 0.000 0.423 222 V N 1.106 121.114 119.914 0.157 0.000 3.074 222 V HA 0.679 4.799 4.120 0.000 0.000 0.314 222 V C -0.915 175.300 176.094 0.202 0.000 1.117 222 V CA -0.672 61.761 62.300 0.222 0.000 1.014 222 V CB 1.984 33.887 31.823 0.134 0.000 1.057 222 V HN 0.716 nan 8.190 nan 0.000 0.438 223 D N 1.487 122.051 120.400 0.273 0.000 2.483 223 D HA 0.302 4.942 4.640 0.000 0.000 0.281 223 D C 1.526 177.890 176.300 0.107 0.000 1.174 223 D CA 0.458 54.561 54.000 0.171 0.000 0.938 223 D CB 0.727 41.655 40.800 0.212 0.000 1.002 223 D HN 0.919 nan 8.370 nan 0.000 0.501 224 T N 0.071 114.679 114.554 0.091 0.000 2.731 224 T HA -0.326 4.024 4.350 0.000 0.000 0.263 224 T C 1.751 176.491 174.700 0.066 0.000 1.033 224 T CA 1.069 63.216 62.100 0.079 0.000 1.160 224 T CB -0.026 68.893 68.868 0.084 0.000 0.849 224 T HN 0.157 nan 8.240 nan 0.000 0.469 225 K N 1.544 121.969 120.400 0.043 0.000 2.031 225 K HA 0.268 4.588 4.320 0.000 0.000 0.205 225 K C 2.810 179.311 176.600 -0.164 0.000 1.049 225 K CA 1.535 57.850 56.287 0.046 0.000 0.939 225 K CB -0.995 31.577 32.500 0.119 0.000 0.717 225 K HN 0.546 nan 8.250 nan 0.000 0.438 226 A N -0.475 122.042 122.820 -0.505 0.000 1.930 226 A HA 0.182 4.502 4.320 0.000 0.000 0.215 226 A C 1.271 178.793 177.584 -0.104 0.000 1.176 226 A CA 1.648 53.078 52.037 -1.012 0.000 0.632 226 A CB -0.093 18.327 19.000 -0.967 0.000 0.819 226 A HN 0.390 nan 8.150 nan 0.000 0.445 227 G N -2.827 106.034 108.800 0.101 0.000 2.189 227 G HA2 -0.081 3.879 3.960 0.000 0.000 0.113 227 G HA3 -0.081 3.879 3.960 0.000 0.000 0.113 227 G C -0.393 174.625 174.900 0.197 0.000 1.038 227 G CA -0.176 45.054 45.100 0.216 0.000 0.704 227 G HN 0.384 nan 8.290 nan 0.000 0.490 228 Y N -0.185 120.116 120.300 0.001 0.000 2.545 228 Y HA 0.717 5.267 4.550 0.000 0.000 0.348 228 Y C 0.559 176.371 175.900 -0.147 0.000 1.002 228 Y CA -0.148 57.860 58.100 -0.154 0.000 1.039 228 Y CB 2.176 40.341 38.460 -0.491 0.000 1.271 228 Y HN 0.444 nan 8.280 nan 0.000 0.467 229 A N 1.087 123.817 122.820 -0.151 0.000 2.247 229 A HA 0.762 5.082 4.320 0.000 0.000 0.313 229 A C -0.914 176.475 177.584 -0.324 0.000 1.109 229 A CA 0.028 52.023 52.037 -0.069 0.000 0.890 229 A CB 0.495 19.450 19.000 -0.075 0.000 1.239 229 A HN 0.809 nan 8.150 nan 0.000 0.506 230 F N -1.445 118.464 119.950 -0.068 0.000 2.440 230 F HA 0.214 4.741 4.527 -0.000 0.000 0.341 230 F C 0.620 176.332 175.800 -0.148 0.000 0.812 230 F CA 0.745 58.645 58.000 -0.166 0.000 1.031 230 F CB 0.571 39.530 39.000 -0.068 0.000 0.993 230 F HN 0.776 nan 8.300 nan 0.000 0.667 231 E N -0.229 120.045 120.200 0.124 0.000 2.439 231 E HA 0.403 4.753 4.350 0.000 0.000 0.279 231 E C -1.136 175.495 176.600 0.051 0.000 1.077 231 E CA -0.998 55.442 56.400 0.066 0.000 0.849 231 E CB 2.047 31.803 29.700 0.094 0.000 1.408 231 E HN -0.025 nan 8.360 nan 0.000 0.457 232 R N 0.022 120.544 120.500 0.037 0.000 2.531 232 R HA 0.593 4.933 4.340 0.000 0.000 0.260 232 R C -0.648 175.671 176.300 0.031 0.000 1.144 232 R CA -0.503 55.613 56.100 0.027 0.000 1.171 232 R CB 0.654 30.966 30.300 0.019 0.000 1.199 232 R HN 0.492 nan 8.270 nan 0.000 0.594 233 I N 1.916 122.500 120.570 0.024 0.000 2.752 233 I HA 0.208 4.378 4.170 0.000 0.000 0.290 233 I C -2.406 173.721 176.117 0.017 0.000 1.507 233 I CA -2.156 59.157 61.300 0.022 0.000 1.038 233 I CB 1.730 39.744 38.000 0.024 0.000 1.390 233 I HN 0.634 nan 8.210 nan 0.000 0.435 234 P HA 0.495 nan 4.420 nan 0.000 0.271 234 P C -1.088 176.219 177.300 0.011 0.000 1.218 234 P CA -0.357 62.750 63.100 0.012 0.000 0.780 234 P CB 1.503 33.210 31.700 0.012 0.000 0.901 235 L N 2.146 123.374 121.223 0.009 0.000 2.641 235 L HA 0.294 4.634 4.340 0.000 0.000 0.261 235 L C -1.490 175.384 176.870 0.007 0.000 0.926 235 L CA -0.601 54.244 54.840 0.008 0.000 0.917 235 L CB 2.072 44.137 42.059 0.009 0.000 1.361 235 L HN 0.063 nan 8.230 nan 0.000 0.417 236 V N 5.379 125.297 119.914 0.006 0.000 2.383 236 V HA 0.709 4.829 4.120 0.000 0.000 0.275 236 V C -1.607 174.490 176.094 0.005 0.000 1.036 236 V CA -0.650 61.653 62.300 0.005 0.000 0.889 236 V CB 0.459 32.285 31.823 0.005 0.000 0.985 236 V HN 0.862 nan 8.190 nan 0.000 0.459 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.103 63.100 0.006 0.000 0.800 237 P CB 0.000 31.704 31.700 0.006 0.000 0.726