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_F 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 0.000 174.611 174.600 0.019 0.000 1.055 52 S CA 0.000 58.209 58.200 0.016 0.000 1.107 52 S CB 0.000 63.210 63.200 0.016 0.000 0.593 53 A N 2.294 125.132 122.820 0.031 0.000 2.327 53 A HA 0.307 4.627 4.320 0.000 0.000 0.228 53 A C 1.741 179.385 177.584 0.100 0.000 1.275 53 A CA -0.169 51.895 52.037 0.046 0.000 0.875 53 A CB -0.315 18.719 19.000 0.056 0.000 0.925 53 A HN 0.631 nan 8.150 nan 0.000 0.493 54 R N -0.241 120.305 120.500 0.077 0.000 2.206 54 R HA 0.032 4.372 4.340 0.000 0.000 0.198 54 R C 0.595 176.939 176.300 0.074 0.000 0.986 54 R CA 0.579 56.734 56.100 0.092 0.000 1.029 54 R CB -0.109 30.224 30.300 0.054 0.000 0.966 54 R HN 0.494 nan 8.270 nan 0.000 0.487 55 D N 0.800 121.223 120.400 0.039 0.000 2.123 55 D HA -0.062 4.578 4.640 0.000 0.000 0.200 55 D C 1.947 178.250 176.300 0.006 0.000 0.976 55 D CA 0.972 54.984 54.000 0.020 0.000 0.831 55 D CB 0.091 40.896 40.800 0.008 0.000 0.974 55 D HN 0.166 nan 8.370 nan 0.000 0.469 56 I N 0.339 120.894 120.570 -0.025 0.000 2.226 56 I HA -0.261 3.909 4.170 0.000 0.000 0.245 56 I C 2.162 178.218 176.117 -0.102 0.000 1.100 56 I CA 1.304 62.551 61.300 -0.087 0.000 1.374 56 I CB -0.453 37.452 38.000 -0.157 0.000 1.057 56 I HN 0.027 nan 8.210 nan 0.000 0.413 57 H N -0.260 118.810 119.070 0.000 0.000 2.462 57 H HA -0.111 4.445 4.556 0.000 0.000 0.292 57 H C 2.253 177.581 175.328 0.000 0.000 1.049 57 H CA 0.905 56.953 56.048 0.000 0.000 1.334 57 H CB 0.123 29.885 29.762 0.000 0.000 1.404 57 H HN 0.347 nan 8.280 nan 0.000 0.544 58 Q N 0.392 120.259 119.800 0.111 0.000 2.224 58 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 58 Q C 1.739 177.762 176.000 0.039 0.000 0.970 58 Q CA 0.895 56.735 55.803 0.061 0.000 0.865 58 Q CB 0.239 29.002 28.738 0.042 0.000 0.922 58 Q HN 0.526 nan 8.270 nan 0.000 0.445 59 L N -0.368 120.871 121.223 0.026 0.000 2.200 59 L HA -0.012 4.328 4.340 0.000 0.000 0.200 59 L C 1.984 178.861 176.870 0.012 0.000 1.072 59 L CA 0.537 55.384 54.840 0.012 0.000 0.787 59 L CB -0.312 41.746 42.059 -0.001 0.000 0.957 59 L HN 0.168 nan 8.230 nan 0.000 0.459 60 E N 0.351 120.556 120.200 0.009 0.000 2.393 60 E HA -0.228 4.122 4.350 0.000 0.000 0.201 60 E C 1.856 178.475 176.600 0.031 0.000 1.025 60 E CA 0.885 57.293 56.400 0.014 0.000 0.856 60 E CB 0.103 29.809 29.700 0.010 0.000 0.771 60 E HN 0.482 nan 8.360 nan 0.000 0.526 61 A N 0.533 123.376 122.820 0.037 0.000 1.887 61 A HA 0.009 4.329 4.320 0.000 0.000 0.210 61 A C 1.991 179.587 177.584 0.020 0.000 1.221 61 A CA 0.394 52.451 52.037 0.032 0.000 0.635 61 A CB -0.091 18.931 19.000 0.037 0.000 0.881 61 A HN 0.018 nan 8.150 nan 0.000 0.456 62 R N -0.361 120.149 120.500 0.017 0.000 2.148 62 R HA 0.001 4.341 4.340 0.000 0.000 0.227 62 R C 1.924 178.229 176.300 0.009 0.000 1.103 62 R CA 1.185 57.291 56.100 0.012 0.000 0.983 62 R CB -0.292 30.014 30.300 0.010 0.000 0.874 62 R HN 0.614 nan 8.270 nan 0.000 0.451 63 I N 0.746 121.321 120.570 0.009 0.000 2.179 63 I HA -0.284 3.886 4.170 0.000 0.000 0.242 63 I C 0.961 177.082 176.117 0.007 0.000 1.088 63 I CA 1.668 62.971 61.300 0.006 0.000 1.357 63 I CB -0.044 37.958 38.000 0.003 0.000 1.051 63 I HN 0.187 nan 8.210 nan 0.000 0.409 64 D N -0.305 120.101 120.400 0.010 0.000 2.317 64 D HA -0.107 4.533 4.640 0.000 0.000 0.211 64 D C 2.183 178.488 176.300 0.009 0.000 0.966 64 D CA 0.622 54.628 54.000 0.010 0.000 0.876 64 D CB 0.246 41.053 40.800 0.013 0.000 0.927 64 D HN 0.238 nan 8.370 nan 0.000 0.519 65 S N 0.117 115.822 115.700 0.009 0.000 2.343 65 S HA -0.063 4.407 4.470 0.000 0.000 0.219 65 S C 2.086 176.689 174.600 0.006 0.000 1.033 65 S CA 0.690 58.894 58.200 0.007 0.000 1.014 65 S CB -0.151 63.054 63.200 0.008 0.000 0.915 65 S HN 0.157 nan 8.310 nan 0.000 0.435 66 L N 1.151 122.377 121.223 0.005 0.000 2.056 66 L HA -0.042 4.298 4.340 0.000 0.000 0.207 66 L C 2.791 179.663 176.870 0.003 0.000 1.078 66 L CA 1.196 56.038 54.840 0.004 0.000 0.749 66 L CB -0.601 41.460 42.059 0.003 0.000 0.901 66 L HN 0.378 nan 8.230 nan 0.000 0.433 67 A N -0.184 122.638 122.820 0.004 0.000 2.076 67 A HA -0.136 4.184 4.320 0.000 0.000 0.220 67 A C 2.437 180.023 177.584 0.003 0.000 1.160 67 A CA 1.675 53.714 52.037 0.003 0.000 0.653 67 A CB -0.525 18.477 19.000 0.004 0.000 0.801 67 A HN 0.432 nan 8.150 nan 0.000 0.455 68 A N -0.196 122.627 122.820 0.004 0.000 1.855 68 A HA -0.009 4.311 4.320 0.000 0.000 0.213 68 A C 2.213 179.799 177.584 0.003 0.000 1.195 68 A CA 1.160 53.199 52.037 0.004 0.000 0.610 68 A CB -0.358 18.644 19.000 0.004 0.000 0.837 68 A HN 0.487 nan 8.150 nan 0.000 0.444 69 R N -0.176 120.325 120.500 0.003 0.000 2.092 69 R HA -0.057 4.283 4.340 0.000 0.000 0.231 69 R C 2.122 178.424 176.300 0.002 0.000 1.119 69 R CA 1.256 57.358 56.100 0.002 0.000 0.970 69 R CB -0.352 29.950 30.300 0.002 0.000 0.864 69 R HN 0.588 nan 8.270 nan 0.000 0.440 70 N N 0.344 119.045 118.700 0.002 0.000 2.166 70 N HA -0.145 4.595 4.740 0.000 0.000 0.186 70 N C 1.670 177.181 175.510 0.002 0.000 1.019 70 N CA 1.689 54.740 53.050 0.002 0.000 0.856 70 N CB 0.075 38.563 38.487 0.002 0.000 0.993 70 N HN 0.214 nan 8.380 nan 0.000 0.426 71 S N 0.943 116.644 115.700 0.002 0.000 2.423 71 S HA -0.123 4.347 4.470 0.000 0.000 0.231 71 S C 1.576 176.177 174.600 0.001 0.000 1.014 71 S CA 0.993 59.194 58.200 0.002 0.000 0.965 71 S CB -0.100 63.101 63.200 0.002 0.000 0.785 71 S HN 0.470 nan 8.310 nan 0.000 0.495 72 K N 0.047 120.447 120.400 0.001 0.000 2.358 72 K HA 0.421 4.741 4.320 0.000 0.000 0.200 72 K C 1.639 178.239 176.600 0.001 0.000 1.030 72 K CA -0.059 56.228 56.287 0.001 0.000 1.097 72 K CB -0.162 32.338 32.500 0.001 0.000 0.862 72 K HN 0.277 nan 8.250 nan 0.000 0.534 73 L N 0.786 122.010 121.223 0.001 0.000 2.034 73 L HA 0.105 4.445 4.340 0.000 0.000 0.203 73 L C 2.366 179.237 176.870 0.001 0.000 1.074 73 L CA 1.131 55.971 54.840 0.001 0.000 0.748 73 L CB -0.252 41.808 42.059 0.001 0.000 0.905 73 L HN 0.177 nan 8.230 nan 0.000 0.439 74 M N -0.228 119.372 119.600 0.001 0.000 2.699 74 M HA -0.244 4.236 4.480 0.000 0.000 0.253 74 M C 1.782 178.082 176.300 0.001 0.000 1.062 74 M CA 1.604 56.904 55.300 0.001 0.000 1.050 74 M CB -0.222 32.378 32.600 0.001 0.000 1.380 74 M HN 0.371 nan 8.290 nan 0.000 0.520 75 E N -1.541 118.659 120.200 0.001 0.000 2.332 75 E HA -0.052 4.298 4.350 0.000 0.000 0.202 75 E C 1.714 178.314 176.600 0.001 0.000 0.877 75 E CA 0.928 57.329 56.400 0.001 0.000 0.979 75 E CB -0.292 29.408 29.700 0.001 0.000 0.969 75 E HN 0.396 nan 8.360 nan 0.000 0.495 76 T N 0.222 114.776 114.554 0.001 0.000 2.788 76 T HA -0.135 4.215 4.350 0.000 0.000 0.268 76 T C 1.975 176.676 174.700 0.001 0.000 1.044 76 T CA 1.067 63.168 62.100 0.001 0.000 1.139 76 T CB -0.483 68.386 68.868 0.001 0.000 0.867 76 T HN 0.187 nan 8.240 nan 0.000 0.454 77 L N 0.735 121.958 121.223 0.001 0.000 1.971 77 L HA -0.120 4.220 4.340 0.000 0.000 0.215 77 L C 2.830 179.701 176.870 0.000 0.000 1.072 77 L CA 1.787 56.627 54.840 0.001 0.000 0.758 77 L CB -0.393 41.667 42.059 0.001 0.000 0.889 77 L HN 0.101 nan 8.230 nan 0.000 0.433 78 K N -0.462 119.938 120.400 0.000 0.000 2.360 78 K HA -0.246 4.074 4.320 0.000 0.000 0.201 78 K C 1.893 178.493 176.600 0.000 0.000 1.046 78 K CA 1.509 57.796 56.287 0.000 0.000 0.940 78 K CB -0.026 32.474 32.500 0.000 0.000 0.748 78 K HN 0.551 nan 8.250 nan 0.000 0.465 79 E N -0.100 120.100 120.200 0.000 0.000 2.057 79 E HA -0.023 4.327 4.350 0.000 0.000 0.190 79 E C 1.914 178.514 176.600 0.000 0.000 0.969 79 E CA 0.573 56.973 56.400 0.000 0.000 0.812 79 E CB 0.059 29.759 29.700 0.000 0.000 0.777 79 E HN 0.214 nan 8.360 nan 0.000 0.455 80 A N 1.797 124.617 122.820 0.000 0.000 1.902 80 A HA -0.184 4.136 4.320 0.000 0.000 0.217 80 A C 2.166 179.750 177.584 0.000 0.000 1.181 80 A CA 1.245 53.282 52.037 0.000 0.000 0.623 80 A CB -0.554 18.446 19.000 0.001 0.000 0.818 80 A HN 0.102 nan 8.150 nan 0.000 0.443 81 R N -0.215 120.285 120.500 0.000 0.000 2.127 81 R HA -0.179 4.161 4.340 0.000 0.000 0.238 81 R C 2.111 178.411 176.300 -0.000 0.000 1.134 81 R CA 2.024 58.124 56.100 0.000 0.000 0.975 81 R CB -0.361 29.939 30.300 0.000 0.000 0.865 81 R HN 0.755 nan 8.270 nan 0.000 0.447 82 Q N -0.420 119.380 119.800 -0.000 0.000 2.123 82 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 82 Q C 2.078 178.077 176.000 -0.000 0.000 0.966 82 Q CA 1.347 57.150 55.803 -0.000 0.000 0.845 82 Q CB 0.127 28.865 28.738 -0.000 0.000 0.907 82 Q HN 0.411 nan 8.270 nan 0.000 0.439 83 Q N 0.005 119.805 119.800 -0.000 0.000 2.245 83 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 83 Q C 1.887 177.887 176.000 -0.000 0.000 0.955 83 Q CA 0.507 56.310 55.803 -0.000 0.000 0.870 83 Q CB 0.153 28.891 28.738 -0.000 0.000 0.945 83 Q HN 0.325 nan 8.270 nan 0.000 0.461 84 L N 0.100 121.323 121.223 0.000 0.000 2.201 84 L HA -0.107 4.233 4.340 0.000 0.000 0.212 84 L C 1.775 178.645 176.870 -0.000 0.000 1.105 84 L CA 0.717 55.557 54.840 0.000 0.000 0.775 84 L CB 0.115 42.175 42.059 0.000 0.000 0.913 84 L HN 0.252 nan 8.230 nan 0.000 0.440 85 L N -1.303 119.920 121.223 -0.000 0.000 2.552 85 L HA 0.012 4.352 4.340 0.000 0.000 0.227 85 L C 2.027 178.897 176.870 -0.001 0.000 1.146 85 L CA 0.676 55.516 54.840 -0.001 0.000 0.858 85 L CB -0.030 42.029 42.059 -0.001 0.000 0.969 85 L HN 0.269 nan 8.230 nan 0.000 0.451 86 A N -1.163 121.657 122.820 -0.001 0.000 1.944 86 A HA 0.094 4.414 4.320 0.000 0.000 0.207 86 A C 1.934 179.518 177.584 -0.001 0.000 1.265 86 A CA 0.036 52.072 52.037 -0.001 0.000 0.712 86 A CB -0.198 18.802 19.000 -0.001 0.000 0.915 86 A HN 0.168 nan 8.150 nan 0.000 0.470 87 L N -0.245 120.977 121.223 -0.001 0.000 1.970 87 L HA -0.183 4.157 4.340 0.000 0.000 0.212 87 L C 2.763 179.632 176.870 -0.001 0.000 1.071 87 L CA 2.048 56.888 54.840 -0.001 0.000 0.751 87 L CB -0.865 41.194 42.059 -0.000 0.000 0.889 87 L HN 0.475 nan 8.230 nan 0.000 0.432 88 R N 0.422 120.921 120.500 -0.000 0.000 2.103 88 R HA -0.250 4.090 4.340 0.000 0.000 0.242 88 R C 2.074 178.373 176.300 -0.001 0.000 1.142 88 R CA 1.895 57.995 56.100 -0.000 0.000 0.960 88 R CB -0.141 30.159 30.300 -0.000 0.000 0.858 88 R HN 0.268 nan 8.270 nan 0.000 0.439 89 E N 0.173 120.372 120.200 -0.001 0.000 2.273 89 E HA -0.181 4.169 4.350 0.000 0.000 0.198 89 E C 1.585 178.183 176.600 -0.002 0.000 1.002 89 E CA 1.215 57.614 56.400 -0.002 0.000 0.828 89 E CB 0.140 29.839 29.700 -0.002 0.000 0.747 89 E HN 0.289 nan 8.360 nan 0.000 0.491 90 E N -0.943 119.256 120.200 -0.002 0.000 2.166 90 E HA -0.023 4.327 4.350 0.000 0.000 0.192 90 E C 2.075 178.674 176.600 -0.002 0.000 0.967 90 E CA 0.504 56.903 56.400 -0.002 0.000 0.840 90 E CB 0.171 29.870 29.700 -0.002 0.000 0.795 90 E HN 0.159 nan 8.360 nan 0.000 0.470 91 V N 2.141 122.054 119.914 -0.001 0.000 2.343 91 V HA -0.236 3.884 4.120 0.000 0.000 0.247 91 V C 1.710 177.804 176.094 -0.001 0.000 1.051 91 V CA 1.939 64.239 62.300 -0.001 0.000 1.036 91 V CB -0.455 31.368 31.823 0.000 0.000 0.654 91 V HN 0.101 nan 8.190 nan 0.000 0.451 92 D N 0.024 120.424 120.400 -0.001 0.000 2.149 92 D HA -0.148 4.492 4.640 0.000 0.000 0.198 92 D C 2.335 178.633 176.300 -0.003 0.000 0.990 92 D CA 1.137 55.136 54.000 -0.002 0.000 0.839 92 D CB -0.264 40.535 40.800 -0.002 0.000 0.948 92 D HN 0.337 nan 8.370 nan 0.000 0.460 93 R N -0.206 120.292 120.500 -0.003 0.000 2.323 93 R HA 0.109 4.449 4.340 0.000 0.000 0.198 93 R C 1.897 178.194 176.300 -0.006 0.000 0.988 93 R CA -0.007 56.090 56.100 -0.005 0.000 1.041 93 R CB 0.075 30.372 30.300 -0.005 0.000 0.926 93 R HN 0.253 nan 8.270 nan 0.000 0.476 94 L N -1.207 120.014 121.223 -0.004 0.000 2.034 94 L HA 0.012 4.352 4.340 0.000 0.000 0.203 94 L C 2.476 179.343 176.870 -0.005 0.000 1.074 94 L CA 1.323 56.160 54.840 -0.004 0.000 0.748 94 L CB -0.673 41.385 42.059 -0.002 0.000 0.905 94 L HN 0.254 nan 8.230 nan 0.000 0.439 95 G N -0.966 107.833 108.800 -0.002 0.000 2.501 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 95 G C 0.855 175.751 174.900 -0.006 0.000 1.114 95 G CA -0.115 44.985 45.100 -0.000 0.000 0.757 95 G HN 0.333 nan 8.290 nan 0.000 0.559 96 Q N 1.462 121.256 119.800 -0.009 0.000 2.286 96 Q HA 0.102 4.442 4.340 0.000 0.000 0.290 96 Q C -1.838 174.150 176.000 -0.021 0.000 1.049 96 Q CA -1.499 54.296 55.803 -0.013 0.000 0.923 96 Q CB 0.810 29.541 28.738 -0.012 0.000 1.183 96 Q HN 0.144 nan 8.270 nan 0.000 0.383 97 P HA 0.028 nan 4.420 nan 0.000 0.271 97 P C -2.483 174.797 177.300 -0.034 0.000 1.238 97 P CA -0.819 62.257 63.100 -0.040 0.000 0.794 97 P CB -0.601 31.072 31.700 -0.044 0.000 0.959 98 P HA 0.169 nan 4.420 nan 0.000 0.271 98 P C -0.691 176.570 177.300 -0.065 0.000 1.216 98 P CA 0.271 63.339 63.100 -0.054 0.000 0.776 98 P CB 0.435 32.107 31.700 -0.046 0.000 0.881 99 S N 0.296 115.936 115.700 -0.100 0.000 2.533 99 S HA 0.698 5.168 4.470 0.000 0.000 0.271 99 S C -0.148 174.327 174.600 -0.209 0.000 1.143 99 S CA -0.625 57.503 58.200 -0.119 0.000 0.891 99 S CB 2.147 65.285 63.200 -0.104 0.000 1.105 99 S HN 0.695 nan 8.310 nan 0.000 0.468 100 G N 0.375 109.078 108.800 -0.160 0.000 2.735 100 G HA2 0.788 4.748 3.960 0.000 0.000 0.301 100 G HA3 0.788 4.748 3.960 0.000 0.000 0.301 100 G C -1.351 173.519 174.900 -0.049 0.000 1.279 100 G CA -0.582 44.411 45.100 -0.178 0.000 1.019 100 G HN 0.594 nan 8.290 nan 0.000 0.497 101 Y N -0.939 119.365 120.300 0.006 0.000 3.300 101 Y HA 0.632 5.182 4.550 0.000 0.000 0.297 101 Y C 0.775 176.693 175.900 0.029 0.000 1.747 101 Y CA -0.259 57.847 58.100 0.010 0.000 0.937 101 Y CB 2.078 40.540 38.460 0.003 0.000 1.377 101 Y HN 1.092 nan 8.280 nan 0.000 0.662 102 G N 0.201 109.138 108.800 0.228 0.000 2.576 102 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 102 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 102 G C -1.905 173.054 174.900 0.098 0.000 1.242 102 G CA -1.026 44.172 45.100 0.163 0.000 0.819 102 G HN 0.408 nan 8.290 nan 0.000 0.655 103 V N 1.771 121.743 119.914 0.097 0.000 3.036 103 V HA 0.774 4.894 4.120 0.000 0.000 0.308 103 V C 1.132 177.207 176.094 -0.032 0.000 1.070 103 V CA -0.109 62.194 62.300 0.005 0.000 1.056 103 V CB 1.521 33.313 31.823 -0.050 0.000 1.084 103 V HN 1.229 nan 8.190 nan 0.000 0.471 104 L N 1.383 122.523 121.223 -0.140 0.000 2.334 104 L HA 0.623 4.963 4.340 0.000 0.000 0.273 104 L C 0.178 176.854 176.870 -0.323 0.000 1.013 104 L CA -0.446 54.305 54.840 -0.149 0.000 0.816 104 L CB 1.601 43.607 42.059 -0.088 0.000 1.278 104 L HN 0.441 nan 8.230 nan 0.000 0.431 105 L N 2.998 124.081 121.223 -0.234 0.000 2.316 105 L HA 0.611 4.951 4.340 0.000 0.000 0.207 105 L C 0.704 177.394 176.870 -0.300 0.000 1.070 105 L CA 1.218 55.862 54.840 -0.327 0.000 0.820 105 L CB 0.407 42.363 42.059 -0.172 0.000 0.992 105 L HN 0.981 nan 8.230 nan 0.000 0.466 106 A N -2.199 120.530 122.820 -0.151 0.000 2.586 106 A HA 0.590 4.910 4.320 0.000 0.000 0.290 106 A C -0.892 176.712 177.584 0.034 0.000 1.086 106 A CA -0.286 51.709 52.037 -0.070 0.000 0.665 106 A CB 0.422 19.388 19.000 -0.057 0.000 1.279 106 A HN -0.024 nan 8.150 nan 0.000 0.423 107 T N 0.362 114.962 114.554 0.076 0.000 2.771 107 T HA 0.622 4.972 4.350 0.000 0.000 0.291 107 T C -0.397 174.434 174.700 0.218 0.000 0.954 107 T CA -0.032 62.134 62.100 0.110 0.000 1.045 107 T CB 0.506 69.409 68.868 0.059 0.000 0.917 107 T HN 0.571 nan 8.240 nan 0.000 0.484 108 H N 1.057 120.124 119.070 -0.004 0.000 2.533 108 H HA 0.357 4.913 4.556 0.000 0.000 0.343 108 H C 0.786 176.116 175.328 0.003 0.000 1.160 108 H CA -1.117 54.932 56.048 0.001 0.000 1.218 108 H CB 1.586 31.349 29.762 0.002 0.000 1.566 108 H HN 0.828 nan 8.280 nan 0.000 0.522 109 D N -0.983 119.436 120.400 0.031 0.000 2.213 109 D HA -0.124 4.516 4.640 0.000 0.000 0.205 109 D C 0.383 176.703 176.300 0.034 0.000 0.961 109 D CA 0.564 54.571 54.000 0.011 0.000 0.853 109 D CB 0.187 40.968 40.800 -0.033 0.000 0.967 109 D HN 0.570 nan 8.370 nan 0.000 0.496 110 D N 0.197 120.632 120.400 0.058 0.000 2.370 110 D HA 0.023 4.663 4.640 0.000 0.000 0.230 110 D C -0.436 175.892 176.300 0.048 0.000 1.143 110 D CA -0.252 53.777 54.000 0.048 0.000 0.834 110 D CB -0.410 40.421 40.800 0.052 0.000 0.944 110 D HN -0.020 nan 8.370 nan 0.000 0.504 111 D N 0.435 120.866 120.400 0.052 0.000 2.778 111 D HA -0.122 4.518 4.640 0.000 0.000 0.246 111 D C -0.460 175.862 176.300 0.037 0.000 1.107 111 D CA 1.250 55.273 54.000 0.039 0.000 0.732 111 D CB -1.643 39.172 40.800 0.025 0.000 1.055 111 D HN 0.554 nan 8.370 nan 0.000 0.429 112 T N -3.602 110.985 114.554 0.055 0.000 2.843 112 T HA 0.837 5.187 4.350 0.000 0.000 0.302 112 T C -0.298 174.398 174.700 -0.007 0.000 1.232 112 T CA -0.549 61.560 62.100 0.015 0.000 1.009 112 T CB 2.714 71.583 68.868 0.001 0.000 1.254 112 T HN 0.320 nan 8.240 nan 0.000 0.504 113 V N -1.164 118.701 119.914 -0.082 0.000 3.147 113 V HA 0.663 4.783 4.120 0.000 0.000 0.306 113 V C -1.574 174.432 176.094 -0.148 0.000 1.209 113 V CA -1.174 61.069 62.300 -0.095 0.000 1.023 113 V CB 2.104 33.908 31.823 -0.033 0.000 1.059 113 V HN 0.927 nan 8.190 nan 0.000 0.435 114 D N 2.054 122.377 120.400 -0.129 0.000 2.428 114 D HA 0.585 5.225 4.640 0.000 0.000 0.221 114 D C 0.052 176.319 176.300 -0.056 0.000 1.123 114 D CA 0.204 54.144 54.000 -0.099 0.000 0.869 114 D CB 1.288 42.039 40.800 -0.080 0.000 1.032 114 D HN 0.653 nan 8.370 nan 0.000 0.506 115 V N 0.545 120.443 119.914 -0.026 0.000 3.193 115 V HA 0.628 4.748 4.120 0.000 0.000 0.320 115 V C -0.303 175.855 176.094 0.105 0.000 1.112 115 V CA -1.127 61.187 62.300 0.023 0.000 1.026 115 V CB 1.637 33.473 31.823 0.021 0.000 1.128 115 V HN 0.294 nan 8.190 nan 0.000 0.452 116 F N 0.756 120.681 119.950 -0.042 0.000 2.557 116 F HA 0.679 5.206 4.527 0.000 0.000 0.316 116 F C -0.442 175.360 175.800 0.004 0.000 1.141 116 F CA 0.138 58.130 58.000 -0.013 0.000 0.922 116 F CB 1.938 40.929 39.000 -0.016 0.000 1.194 116 F HN 0.829 nan 8.300 nan 0.000 0.443 117 T N 2.777 117.325 114.554 -0.010 0.000 3.578 117 T HA 0.390 4.740 4.350 0.000 0.000 0.343 117 T C -0.846 173.820 174.700 -0.057 0.000 1.126 117 T CA -0.212 61.916 62.100 0.047 0.000 1.092 117 T CB 0.719 69.616 68.868 0.047 0.000 1.160 117 T HN 0.953 nan 8.240 nan 0.000 0.469 118 S N 2.879 118.579 115.700 -0.001 0.000 3.527 118 S HA -0.040 4.430 4.470 0.000 0.000 0.409 118 S C 1.661 176.172 174.600 -0.149 0.000 0.900 118 S CA 1.358 59.538 58.200 -0.034 0.000 1.320 118 S CB -1.725 61.458 63.200 -0.029 0.000 0.915 118 S HN 2.520 nan 8.310 nan 0.000 0.575 119 G N 1.292 109.959 108.800 -0.222 0.000 2.507 119 G HA2 -0.410 3.550 3.960 0.000 0.000 0.240 119 G HA3 -0.410 3.550 3.960 0.000 0.000 0.240 119 G C 0.029 174.534 174.900 -0.658 0.000 1.119 119 G CA 0.739 45.643 45.100 -0.326 0.000 0.664 119 G HN 1.122 nan 8.290 nan 0.000 0.516 120 R N 0.274 120.443 120.500 -0.553 0.000 2.720 120 R HA 0.784 5.124 4.340 0.000 0.000 0.272 120 R C -0.278 175.747 176.300 -0.458 0.000 0.991 120 R CA -0.985 54.857 56.100 -0.429 0.000 1.010 120 R CB 1.477 31.654 30.300 -0.204 0.000 1.141 120 R HN 0.151 nan 8.270 nan 0.000 0.494 121 K N 1.406 121.659 120.400 -0.246 0.000 2.298 121 K HA 0.252 4.572 4.320 0.000 0.000 0.280 121 K C -0.500 176.053 176.600 -0.079 0.000 1.032 121 K CA 0.262 56.491 56.287 -0.096 0.000 0.958 121 K CB 0.822 33.330 32.500 0.012 0.000 0.978 121 K HN 0.468 nan 8.250 nan 0.000 0.472 122 M N 3.259 122.825 119.600 -0.057 0.000 2.221 122 M HA 0.233 4.713 4.480 0.000 0.000 0.259 122 M C -0.782 175.479 176.300 -0.064 0.000 1.001 122 M CA -0.470 54.795 55.300 -0.058 0.000 1.009 122 M CB 2.032 34.596 32.600 -0.060 0.000 1.939 122 M HN 0.433 nan 8.290 nan 0.000 0.477 123 R N 2.124 122.573 120.500 -0.085 0.000 2.543 123 R HA 0.701 5.041 4.340 0.000 0.000 0.277 123 R C -1.066 175.186 176.300 -0.080 0.000 1.074 123 R CA 0.035 56.061 56.100 -0.123 0.000 1.076 123 R CB 1.017 31.209 30.300 -0.180 0.000 0.993 123 R HN 0.645 nan 8.270 nan 0.000 0.459 124 L N 1.194 122.372 121.223 -0.075 0.000 2.666 124 L HA 0.180 4.520 4.340 0.000 0.000 0.259 124 L C -0.707 176.143 176.870 -0.033 0.000 0.919 124 L CA -0.539 54.275 54.840 -0.044 0.000 0.927 124 L CB 2.506 44.544 42.059 -0.036 0.000 1.423 124 L HN 0.732 nan 8.230 nan 0.000 0.426 125 T N 0.235 114.777 114.554 -0.019 0.000 2.851 125 T HA 0.435 4.785 4.350 0.000 0.000 0.298 125 T C 0.182 174.879 174.700 -0.005 0.000 0.977 125 T CA -0.576 61.518 62.100 -0.009 0.000 1.126 125 T CB 0.298 69.163 68.868 -0.005 0.000 0.916 125 T HN 0.667 nan 8.240 nan 0.000 0.529 126 C N 1.642 120.942 119.300 0.000 0.000 2.399 126 C HA 0.843 5.303 4.460 0.000 0.000 0.348 126 C C 0.748 175.741 174.990 0.005 0.000 1.183 126 C CA -1.122 57.898 59.018 0.003 0.000 2.023 126 C CB 0.989 28.731 27.740 0.005 0.000 2.361 126 C HN 0.928 nan 8.230 nan 0.000 0.521 127 S N 1.808 117.511 115.700 0.005 0.000 2.584 127 S HA 0.395 4.865 4.470 0.000 0.000 0.273 127 S C -1.071 173.532 174.600 0.005 0.000 1.311 127 S CA -0.746 57.457 58.200 0.005 0.000 1.034 127 S CB 0.706 63.909 63.200 0.004 0.000 0.939 127 S HN 0.741 nan 8.310 nan 0.000 0.513 128 P HA -0.182 nan 4.420 nan 0.000 0.219 128 P C 1.061 178.363 177.300 0.004 0.000 1.161 128 P CA 1.354 64.456 63.100 0.004 0.000 0.909 128 P CB -0.148 31.554 31.700 0.003 0.000 0.793 129 N N -1.362 117.340 118.700 0.003 0.000 2.389 129 N HA -0.156 4.584 4.740 0.000 0.000 0.194 129 N C 0.485 175.996 175.510 0.002 0.000 1.008 129 N CA 0.886 53.938 53.050 0.002 0.000 0.898 129 N CB -0.479 38.010 38.487 0.002 0.000 0.957 129 N HN 0.144 nan 8.380 nan 0.000 0.447 130 I N 0.194 120.765 120.570 0.003 0.000 2.493 130 I HA 0.119 4.289 4.170 0.000 0.000 0.298 130 I C -0.283 175.836 176.117 0.004 0.000 0.998 130 I CA -1.428 59.873 61.300 0.003 0.000 1.137 130 I CB 1.644 39.646 38.000 0.004 0.000 1.310 130 I HN -0.168 nan 8.210 nan 0.000 0.445 131 D N 5.711 126.113 120.400 0.003 0.000 2.494 131 D HA 0.296 4.936 4.640 0.000 0.000 0.217 131 D C 1.011 177.316 176.300 0.008 0.000 1.153 131 D CA -0.026 53.977 54.000 0.004 0.000 0.954 131 D CB 0.986 41.786 40.800 0.000 0.000 1.034 131 D HN 0.631 nan 8.370 nan 0.000 0.518 132 A N 3.092 125.919 122.820 0.012 0.000 1.958 132 A HA -0.190 4.130 4.320 0.000 0.000 0.221 132 A C 1.994 179.591 177.584 0.020 0.000 1.178 132 A CA 2.091 54.138 52.037 0.017 0.000 0.642 132 A CB -0.092 18.920 19.000 0.020 0.000 0.816 132 A HN 0.541 nan 8.150 nan 0.000 0.453 133 A N -0.655 122.176 122.820 0.018 0.000 1.997 133 A HA 0.161 4.481 4.320 0.000 0.000 0.212 133 A C 2.163 179.761 177.584 0.022 0.000 1.178 133 A CA 1.366 53.416 52.037 0.021 0.000 0.698 133 A CB -0.600 18.411 19.000 0.018 0.000 0.842 133 A HN 1.014 nan 8.150 nan 0.000 0.458 134 S N -0.038 115.672 115.700 0.016 0.000 2.720 134 S HA 0.208 4.678 4.470 0.000 0.000 0.222 134 S C 0.306 174.915 174.600 0.015 0.000 0.958 134 S CA -0.208 58.000 58.200 0.015 0.000 0.943 134 S CB -0.801 62.402 63.200 0.005 0.000 0.779 134 S HN 0.341 nan 8.310 nan 0.000 0.526 135 L N 2.750 123.985 121.223 0.020 0.000 2.302 135 L HA 0.313 4.653 4.340 0.000 0.000 0.285 135 L C 0.317 177.213 176.870 0.044 0.000 1.090 135 L CA -0.525 54.328 54.840 0.021 0.000 0.866 135 L CB 0.359 42.427 42.059 0.015 0.000 1.244 135 L HN 0.187 nan 8.230 nan 0.000 0.435 136 K N 2.778 123.217 120.400 0.065 0.000 2.397 136 K HA 0.088 4.408 4.320 0.000 0.000 0.265 136 K C -0.062 176.608 176.600 0.117 0.000 0.982 136 K CA -0.189 56.168 56.287 0.116 0.000 0.931 136 K CB 0.617 33.228 32.500 0.185 0.000 0.943 136 K HN 0.351 nan 8.250 nan 0.000 0.501 137 K N 1.226 121.701 120.400 0.125 0.000 2.338 137 K HA 0.111 4.431 4.320 0.000 0.000 0.290 137 K C 0.021 176.682 176.600 0.102 0.000 1.069 137 K CA 0.259 56.601 56.287 0.091 0.000 0.941 137 K CB 0.480 33.060 32.500 0.132 0.000 1.023 137 K HN 0.832 nan 8.250 nan 0.000 0.477 138 G N 3.064 111.779 108.800 -0.142 0.000 2.846 138 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 138 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 138 G C -0.812 174.218 174.900 0.217 0.000 1.017 138 G CA -0.564 44.317 45.100 -0.365 0.000 1.188 138 G HN 0.555 nan 8.290 nan 0.000 0.518 139 Q N 1.003 120.942 119.800 0.233 0.000 2.313 139 Q HA 0.446 4.786 4.340 0.000 0.000 0.260 139 Q C 0.223 176.282 176.000 0.099 0.000 0.972 139 Q CA -0.528 55.493 55.803 0.364 0.000 0.886 139 Q CB 1.204 30.053 28.738 0.185 0.000 1.373 139 Q HN 0.573 nan 8.270 nan 0.000 0.416 140 T N 2.304 116.874 114.554 0.026 0.000 2.750 140 T HA 0.145 4.495 4.350 0.000 0.000 0.277 140 T C 0.363 174.960 174.700 -0.172 0.000 0.996 140 T CA 0.272 62.278 62.100 -0.158 0.000 1.195 140 T CB -0.344 68.312 68.868 -0.353 0.000 0.963 140 T HN 0.421 nan 8.240 nan 0.000 0.516 141 V N 1.921 121.779 119.914 -0.094 0.000 2.919 141 V HA 0.760 4.880 4.120 0.000 0.000 0.316 141 V C -0.191 175.940 176.094 0.062 0.000 1.077 141 V CA -1.533 60.743 62.300 -0.039 0.000 0.977 141 V CB 2.113 33.933 31.823 -0.006 0.000 1.039 141 V HN 0.807 nan 8.190 nan 0.000 0.441 142 R N 1.657 122.237 120.500 0.133 0.000 2.668 142 R HA 0.851 5.191 4.340 0.000 0.000 0.279 142 R C -1.693 174.687 176.300 0.134 0.000 0.976 142 R CA -0.726 55.544 56.100 0.282 0.000 0.978 142 R CB 1.599 32.079 30.300 0.300 0.000 1.133 142 R HN 0.811 nan 8.270 nan 0.000 0.484 143 L N 3.056 124.338 121.223 0.098 0.000 2.422 143 L HA 0.386 4.726 4.340 0.000 0.000 0.264 143 L C -0.342 176.530 176.870 0.003 0.000 0.984 143 L CA -0.873 53.991 54.840 0.039 0.000 0.819 143 L CB 1.854 43.935 42.059 0.036 0.000 1.330 143 L HN 0.736 nan 8.230 nan 0.000 0.410 144 N N 0.962 119.661 118.700 -0.002 0.000 2.447 144 N HA 0.239 4.979 4.740 0.000 0.000 0.271 144 N C 0.419 175.921 175.510 -0.014 0.000 1.226 144 N CA -0.472 52.569 53.050 -0.014 0.000 0.980 144 N CB 1.009 39.490 38.487 -0.010 0.000 1.206 144 N HN 0.693 nan 8.380 nan 0.000 0.558 145 E N 0.416 120.605 120.200 -0.018 0.000 1.969 145 E HA -0.158 4.192 4.350 0.000 0.000 0.222 145 E C 0.216 176.808 176.600 -0.013 0.000 0.996 145 E CA 1.891 58.281 56.400 -0.017 0.000 0.886 145 E CB -0.558 29.131 29.700 -0.018 0.000 0.810 145 E HN 0.785 nan 8.360 nan 0.000 0.545 146 A N 1.113 123.926 122.820 -0.012 0.000 2.540 146 A HA 0.021 4.341 4.320 0.000 0.000 0.264 146 A C -0.345 177.233 177.584 -0.009 0.000 1.080 146 A CA 0.238 52.268 52.037 -0.011 0.000 0.776 146 A CB -0.611 18.383 19.000 -0.009 0.000 1.011 146 A HN 0.250 nan 8.150 nan 0.000 0.514 147 L N 3.560 124.777 121.223 -0.010 0.000 2.654 147 L HA 0.185 4.525 4.340 0.000 0.000 0.271 147 L C 0.542 177.409 176.870 -0.005 0.000 1.169 147 L CA 0.921 55.757 54.840 -0.007 0.000 0.947 147 L CB -0.261 41.793 42.059 -0.010 0.000 1.232 147 L HN 0.667 nan 8.230 nan 0.000 0.486 148 T N 2.049 116.603 114.554 -0.000 0.000 3.032 148 T HA 0.378 4.728 4.350 0.000 0.000 0.312 148 T C -0.314 174.391 174.700 0.008 0.000 1.078 148 T CA -0.630 61.471 62.100 0.001 0.000 1.028 148 T CB 1.718 70.585 68.868 -0.001 0.000 1.091 148 T HN 0.124 nan 8.240 nan 0.000 0.457 149 V N 3.843 123.763 119.914 0.009 0.000 2.614 149 V HA 0.277 4.397 4.120 0.000 0.000 0.291 149 V C 1.359 177.463 176.094 0.016 0.000 1.049 149 V CA -0.018 62.292 62.300 0.017 0.000 1.038 149 V CB 0.780 32.611 31.823 0.012 0.000 0.980 149 V HN 0.874 nan 8.190 nan 0.000 0.481 150 V N 0.811 120.740 119.914 0.025 0.000 3.054 150 V HA 0.403 4.523 4.120 0.000 0.000 0.227 150 V C 0.609 176.716 176.094 0.020 0.000 1.252 150 V CA 0.137 62.449 62.300 0.020 0.000 1.279 150 V CB -0.051 31.783 31.823 0.019 0.000 1.118 150 V HN 0.734 nan 8.190 nan 0.000 0.504 151 E N 0.093 120.312 120.200 0.032 0.000 2.259 151 E HA 0.760 5.110 4.350 0.000 0.000 0.257 151 E C -0.834 175.767 176.600 0.001 0.000 0.998 151 E CA -0.382 56.029 56.400 0.019 0.000 0.866 151 E CB 2.159 31.879 29.700 0.034 0.000 1.220 151 E HN 0.688 nan 8.360 nan 0.000 0.415 152 A N 0.297 123.101 122.820 -0.026 0.000 2.365 152 A HA 0.745 5.065 4.320 0.000 0.000 0.318 152 A C -0.211 177.312 177.584 -0.100 0.000 1.091 152 A CA 0.015 52.017 52.037 -0.059 0.000 0.763 152 A CB 1.668 20.633 19.000 -0.058 0.000 1.248 152 A HN 0.617 nan 8.150 nan 0.000 0.442 153 G N -0.345 108.358 108.800 -0.162 0.000 3.212 153 G HA2 0.587 4.547 3.960 0.000 0.000 0.188 153 G HA3 0.587 4.547 3.960 0.000 0.000 0.188 153 G C 0.238 174.946 174.900 -0.320 0.000 1.254 153 G CA 0.500 45.468 45.100 -0.220 0.000 0.957 153 G HN 0.711 nan 8.290 nan 0.000 0.596 154 T N -0.602 113.738 114.554 -0.358 0.000 2.437 154 T HA 0.476 4.826 4.350 0.000 0.000 0.186 154 T C -0.980 173.359 174.700 -0.602 0.000 0.692 154 T CA 0.307 62.081 62.100 -0.543 0.000 1.890 154 T CB 0.191 68.875 68.868 -0.307 0.000 3.035 154 T HN 0.119 nan 8.240 nan 0.000 0.386 155 F N 1.629 121.491 119.950 -0.146 0.000 3.034 155 F HA 0.450 4.977 4.527 0.000 0.000 0.371 155 F C -0.294 175.263 175.800 -0.405 0.000 1.233 155 F CA -1.952 55.918 58.000 -0.217 0.000 1.134 155 F CB 0.478 39.461 39.000 -0.028 0.000 1.495 155 F HN 0.354 nan 8.300 nan 0.000 0.563 156 E N 2.191 122.159 120.200 -0.388 0.000 3.661 156 E HA 0.079 4.429 4.350 0.000 0.000 0.262 156 E C 0.278 176.599 176.600 -0.465 0.000 0.817 156 E CA 0.720 56.823 56.400 -0.496 0.000 0.977 156 E CB 0.299 29.545 29.700 -0.756 0.000 0.854 156 E HN 0.608 nan 8.360 nan 0.000 0.566 157 A N 4.120 126.810 122.820 -0.216 0.000 2.911 157 A HA 0.444 4.764 4.320 0.000 0.000 0.304 157 A C -0.984 176.556 177.584 -0.074 0.000 1.144 157 A CA -0.035 51.931 52.037 -0.119 0.000 0.988 157 A CB -0.093 18.882 19.000 -0.042 0.000 1.141 157 A HN 0.457 nan 8.150 nan 0.000 0.552 158 V N -3.520 116.340 119.914 -0.091 0.000 2.882 158 V HA 0.920 5.040 4.120 0.000 0.000 0.295 158 V C -0.008 176.071 176.094 -0.026 0.000 1.273 158 V CA -0.077 62.197 62.300 -0.042 0.000 0.949 158 V CB 0.821 32.622 31.823 -0.037 0.000 1.071 158 V HN 1.503 nan 8.190 nan 0.000 0.432 159 G N 2.421 111.220 108.800 -0.001 0.000 2.491 159 G HA2 0.273 4.233 3.960 0.000 0.000 0.183 159 G HA3 0.273 4.233 3.960 0.000 0.000 0.183 159 G C -1.172 173.737 174.900 0.017 0.000 1.221 159 G CA -0.154 44.955 45.100 0.014 0.000 0.996 159 G HN 1.011 nan 8.290 nan 0.000 0.474 160 E N 0.225 120.443 120.200 0.030 0.000 2.316 160 E HA 0.381 4.731 4.350 0.000 0.000 0.275 160 E C -0.459 176.163 176.600 0.037 0.000 1.029 160 E CA -0.471 55.940 56.400 0.017 0.000 0.871 160 E CB 0.531 30.251 29.700 0.032 0.000 1.022 160 E HN 0.210 nan 8.360 nan 0.000 0.418 161 I N 3.588 124.171 120.570 0.022 0.000 2.312 161 I HA 0.151 4.321 4.170 0.000 0.000 0.290 161 I C -0.147 176.000 176.117 0.051 0.000 1.008 161 I CA -0.138 61.183 61.300 0.035 0.000 1.226 161 I CB 0.955 38.968 38.000 0.022 0.000 1.371 161 I HN 0.346 nan 8.210 nan 0.000 0.468 162 S N 4.355 120.087 115.700 0.053 0.000 2.621 162 S HA 0.713 5.183 4.470 0.000 0.000 0.302 162 S C 0.135 174.754 174.600 0.031 0.000 1.093 162 S CA -0.669 57.563 58.200 0.054 0.000 1.017 162 S CB 1.946 65.177 63.200 0.052 0.000 1.077 162 S HN 0.659 nan 8.310 nan 0.000 0.517 163 T N 1.182 115.751 114.554 0.024 0.000 2.943 163 T HA 0.690 5.040 4.350 0.000 0.000 0.284 163 T C -0.431 174.268 174.700 -0.001 0.000 1.015 163 T CA -0.956 61.150 62.100 0.010 0.000 1.042 163 T CB 0.713 69.588 68.868 0.011 0.000 1.055 163 T HN 0.435 nan 8.240 nan 0.000 0.500 164 L N -0.369 120.848 121.223 -0.010 0.000 2.319 164 L HA 0.685 5.025 4.340 0.000 0.000 0.267 164 L C 0.436 177.292 176.870 -0.022 0.000 1.011 164 L CA -1.204 53.624 54.840 -0.021 0.000 0.818 164 L CB 1.438 43.480 42.059 -0.029 0.000 1.316 164 L HN 0.741 nan 8.230 nan 0.000 0.432 165 R N 0.047 120.530 120.500 -0.029 0.000 2.140 165 R HA 0.283 4.623 4.340 0.000 0.000 0.200 165 R C -0.356 175.926 176.300 -0.030 0.000 1.069 165 R CA 0.777 56.860 56.100 -0.027 0.000 1.088 165 R CB 0.714 30.997 30.300 -0.028 0.000 1.012 165 R HN 0.913 nan 8.270 nan 0.000 0.500 166 E N 0.129 120.307 120.200 -0.037 0.000 2.401 166 E HA 0.185 4.535 4.350 0.000 0.000 0.280 166 E C -0.671 175.899 176.600 -0.049 0.000 1.039 166 E CA -0.674 55.703 56.400 -0.039 0.000 0.814 166 E CB 1.184 30.863 29.700 -0.035 0.000 1.275 166 E HN -0.035 nan 8.360 nan 0.000 0.448 167 I N 0.131 120.671 120.570 -0.049 0.000 3.264 167 I HA 0.371 4.541 4.170 0.000 0.000 0.227 167 I C 0.434 176.516 176.117 -0.059 0.000 1.290 167 I CA -0.821 60.444 61.300 -0.059 0.000 0.734 167 I CB 0.000 37.967 38.000 -0.056 0.000 1.745 167 I HN 0.361 nan 8.210 nan 0.000 0.908 168 L N -0.807 120.380 121.223 -0.061 0.000 2.303 168 L HA 0.445 4.785 4.340 0.000 0.000 0.256 168 L C 1.220 178.066 176.870 -0.040 0.000 1.034 168 L CA -0.868 53.937 54.840 -0.058 0.000 0.832 168 L CB 1.853 43.863 42.059 -0.082 0.000 1.403 168 L HN 0.758 nan 8.230 nan 0.000 0.419 169 A N 0.144 122.941 122.820 -0.038 0.000 1.940 169 A HA -0.277 4.043 4.320 0.000 0.000 0.221 169 A C 1.465 179.042 177.584 -0.012 0.000 1.190 169 A CA 2.676 54.698 52.037 -0.026 0.000 0.647 169 A CB -0.649 18.333 19.000 -0.030 0.000 0.821 169 A HN 0.901 nan 8.150 nan 0.000 0.457 170 D N -1.883 118.504 120.400 -0.020 0.000 2.224 170 D HA 0.209 4.849 4.640 0.000 0.000 0.205 170 D C 1.681 178.041 176.300 0.100 0.000 0.965 170 D CA 1.567 55.577 54.000 0.017 0.000 0.852 170 D CB -0.241 40.533 40.800 -0.043 0.000 0.947 170 D HN 0.649 nan 8.370 nan 0.000 0.494 171 G N -0.209 108.608 108.800 0.028 0.000 2.238 171 G HA2 -0.404 3.556 3.960 0.000 0.000 0.270 171 G HA3 -0.404 3.556 3.960 0.000 0.000 0.270 171 G C 1.019 175.889 174.900 -0.051 0.000 0.977 171 G CA 0.928 46.024 45.100 -0.006 0.000 0.639 171 G HN 0.476 nan 8.290 nan 0.000 0.544 172 H N -0.154 118.889 119.070 -0.044 0.000 2.592 172 H HA 0.189 4.745 4.556 0.000 0.000 0.265 172 H C 1.294 176.567 175.328 -0.091 0.000 0.955 172 H CA 0.550 56.589 56.048 -0.014 0.000 1.175 172 H CB 0.642 30.451 29.762 0.077 0.000 1.433 172 H HN 0.369 nan 8.280 nan 0.000 0.537 173 R N 0.330 120.787 120.500 -0.071 0.000 2.628 173 R HA 0.659 4.999 4.340 0.000 0.000 0.288 173 R C -1.151 175.049 176.300 -0.166 0.000 0.980 173 R CA -0.544 55.426 56.100 -0.217 0.000 0.891 173 R CB 2.675 32.752 30.300 -0.372 0.000 1.188 173 R HN 0.032 nan 8.270 nan 0.000 0.450 174 A N 2.236 124.955 122.820 -0.168 0.000 2.515 174 A HA 0.571 4.891 4.320 0.000 0.000 0.296 174 A C -1.660 175.857 177.584 -0.111 0.000 1.094 174 A CA -0.708 51.255 52.037 -0.123 0.000 0.718 174 A CB 1.548 20.487 19.000 -0.101 0.000 1.307 174 A HN 0.533 nan 8.150 nan 0.000 0.408 175 L N 1.913 123.085 121.223 -0.085 0.000 2.261 175 L HA 0.556 4.896 4.340 0.000 0.000 0.289 175 L C -0.769 176.069 176.870 -0.054 0.000 1.059 175 L CA 0.106 54.905 54.840 -0.069 0.000 0.816 175 L CB 0.870 42.893 42.059 -0.059 0.000 1.191 175 L HN 0.424 nan 8.230 nan 0.000 0.431 176 V N 5.368 125.254 119.914 -0.047 0.000 2.459 176 V HA 0.455 4.575 4.120 0.000 0.000 0.295 176 V C -0.277 175.805 176.094 -0.020 0.000 1.029 176 V CA -0.885 61.397 62.300 -0.030 0.000 0.874 176 V CB 1.681 33.490 31.823 -0.024 0.000 0.985 176 V HN 0.471 nan 8.190 nan 0.000 0.438 177 V N 5.007 124.914 119.914 -0.012 0.000 2.347 177 V HA 0.796 4.916 4.120 0.000 0.000 0.280 177 V C 0.806 176.908 176.094 0.014 0.000 1.021 177 V CA 0.506 62.800 62.300 -0.010 0.000 0.847 177 V CB 0.871 32.685 31.823 -0.016 0.000 0.990 177 V HN 0.983 nan 8.190 nan 0.000 0.444 178 G N 5.122 113.935 108.800 0.021 0.000 2.803 178 G HA2 0.103 4.063 3.960 0.000 0.000 0.177 178 G HA3 0.103 4.063 3.960 0.000 0.000 0.177 178 G C 0.853 175.811 174.900 0.097 0.000 1.629 178 G CA 0.776 45.940 45.100 0.107 0.000 1.077 178 G HN 0.938 nan 8.290 nan 0.000 0.556 179 H N -1.180 117.895 119.070 0.008 0.000 2.418 179 H HA 0.306 4.862 4.556 0.000 0.000 0.300 179 H C 1.811 177.142 175.328 0.006 0.000 1.041 179 H CA 0.789 56.842 56.048 0.007 0.000 1.364 179 H CB -0.630 29.138 29.762 0.010 0.000 1.439 179 H HN 0.381 nan 8.280 nan 0.000 0.540 180 A N 1.543 124.076 122.820 -0.478 0.000 2.579 180 A HA 0.093 4.413 4.320 0.000 0.000 0.273 180 A C -0.162 177.324 177.584 -0.163 0.000 1.363 180 A CA 0.124 52.006 52.037 -0.258 0.000 0.953 180 A CB -0.564 18.258 19.000 -0.296 0.000 1.034 180 A HN 0.405 nan 8.150 nan 0.000 0.536 181 D N -0.218 120.112 120.400 -0.116 0.000 2.911 181 D HA -0.170 4.470 4.640 0.000 0.000 0.227 181 D C 0.197 176.449 176.300 -0.081 0.000 1.164 181 D CA 1.376 55.332 54.000 -0.073 0.000 0.782 181 D CB -0.914 39.858 40.800 -0.048 0.000 1.094 181 D HN 0.883 nan 8.370 nan 0.000 0.425 182 E N 1.595 121.722 120.200 -0.121 0.000 1.996 182 E HA 0.136 4.486 4.350 0.000 0.000 0.280 182 E C -0.356 176.208 176.600 -0.061 0.000 1.092 182 E CA -0.122 56.218 56.400 -0.100 0.000 0.862 182 E CB 0.443 30.055 29.700 -0.146 0.000 1.066 182 E HN 0.155 nan 8.360 nan 0.000 0.396 183 E N 5.518 125.691 120.200 -0.045 0.000 2.105 183 E HA 0.245 4.595 4.350 0.000 0.000 0.285 183 E C -0.192 176.388 176.600 -0.033 0.000 1.055 183 E CA -0.222 56.156 56.400 -0.036 0.000 0.843 183 E CB 1.210 30.889 29.700 -0.036 0.000 1.067 183 E HN 0.395 nan 8.360 nan 0.000 0.398 184 R N 1.315 121.798 120.500 -0.028 0.000 2.843 184 R HA 0.655 4.995 4.340 0.000 0.000 0.232 184 R C -0.661 175.610 176.300 -0.048 0.000 1.305 184 R CA -1.043 55.041 56.100 -0.027 0.000 1.096 184 R CB 1.235 31.532 30.300 -0.006 0.000 1.455 184 R HN 0.196 nan 8.270 nan 0.000 0.520 185 V N 2.158 122.036 119.914 -0.059 0.000 2.447 185 V HA 0.273 4.393 4.120 0.000 0.000 0.292 185 V C -0.644 175.378 176.094 -0.120 0.000 1.021 185 V CA -0.588 61.647 62.300 -0.107 0.000 0.850 185 V CB 1.759 33.501 31.823 -0.136 0.000 1.005 185 V HN 0.529 nan 8.190 nan 0.000 0.426 186 V N 1.705 121.538 119.914 -0.136 0.000 2.850 186 V HA 0.710 4.830 4.120 0.000 0.000 0.315 186 V C -0.474 175.470 176.094 -0.250 0.000 1.064 186 V CA -1.108 61.113 62.300 -0.132 0.000 0.979 186 V CB 1.539 33.292 31.823 -0.118 0.000 1.039 186 V HN 0.756 nan 8.190 nan 0.000 0.452 187 W N 1.464 122.423 121.300 -0.567 0.000 2.213 187 W HA 0.756 5.416 4.660 0.000 0.000 0.356 187 W C -0.614 175.418 176.519 -0.813 0.000 1.273 187 W CA -0.951 55.958 57.345 -0.727 0.000 1.391 187 W CB 0.019 28.845 29.460 -1.058 0.000 1.187 187 W HN 0.363 nan 8.180 nan 0.000 0.649 188 L N 2.081 123.132 121.223 -0.287 0.000 2.329 188 L HA 0.666 5.006 4.340 0.000 0.000 0.279 188 L C 0.412 177.170 176.870 -0.187 0.000 1.014 188 L CA -1.017 53.665 54.840 -0.263 0.000 0.814 188 L CB 0.953 42.908 42.059 -0.174 0.000 1.257 188 L HN 0.534 nan 8.230 nan 0.000 0.424 189 A N 1.171 123.885 122.820 -0.177 0.000 2.371 189 A HA 0.251 4.571 4.320 0.000 0.000 0.257 189 A C 0.814 178.345 177.584 -0.089 0.000 1.089 189 A CA -0.418 51.568 52.037 -0.085 0.000 0.794 189 A CB 0.138 18.937 19.000 -0.334 0.000 1.029 189 A HN 0.866 nan 8.150 nan 0.000 0.488 190 D N 1.581 121.994 120.400 0.022 0.000 2.157 190 D HA -0.136 4.504 4.640 0.000 0.000 0.191 190 D C -1.103 175.206 176.300 0.014 0.000 1.004 190 D CA 1.828 55.847 54.000 0.032 0.000 0.854 190 D CB -1.776 39.084 40.800 0.099 0.000 0.936 190 D HN 0.384 nan 8.370 nan 0.000 0.446 191 P HA -0.013 nan 4.420 nan 0.000 0.311 191 P C 0.360 177.655 177.300 -0.010 0.000 1.543 191 P CA 0.697 63.829 63.100 0.055 0.000 0.766 191 P CB -0.640 31.148 31.700 0.147 0.000 1.711 192 L N -2.428 118.770 121.223 -0.041 0.000 3.617 192 L HA 0.216 4.556 4.340 0.000 0.000 0.336 192 L C 0.576 177.407 176.870 -0.066 0.000 1.141 192 L CA -0.035 54.771 54.840 -0.055 0.000 1.225 192 L CB 0.213 42.222 42.059 -0.083 0.000 1.725 192 L HN -0.124 nan 8.230 nan 0.000 0.621 193 I N -1.735 118.788 120.570 -0.079 0.000 2.944 193 I HA 0.647 4.817 4.170 0.000 0.000 0.334 193 I C 0.330 176.411 176.117 -0.059 0.000 1.420 193 I CA -0.957 60.288 61.300 -0.092 0.000 0.856 193 I CB 0.408 38.302 38.000 -0.176 0.000 2.091 193 I HN -0.058 nan 8.210 nan 0.000 0.571 194 A N 1.178 123.986 122.820 -0.021 0.000 2.351 194 A HA 0.572 4.892 4.320 0.000 0.000 0.257 194 A C 1.316 178.896 177.584 -0.006 0.000 1.087 194 A CA -0.281 51.757 52.037 0.000 0.000 0.798 194 A CB 0.617 19.630 19.000 0.021 0.000 1.033 194 A HN 0.491 nan 8.150 nan 0.000 0.488 195 E N 1.558 121.759 120.200 0.001 0.000 2.017 195 E HA -0.201 4.149 4.350 0.000 0.000 0.193 195 E C 0.418 177.019 176.600 0.001 0.000 0.997 195 E CA 1.612 58.012 56.400 -0.000 0.000 0.804 195 E CB -0.933 28.770 29.700 0.006 0.000 0.757 195 E HN 0.912 nan 8.360 nan 0.000 0.448 196 D N 1.566 121.970 120.400 0.007 0.000 2.886 196 D HA -0.006 4.634 4.640 0.000 0.000 0.226 196 D C -0.231 176.073 176.300 0.007 0.000 1.117 196 D CA 0.316 54.321 54.000 0.008 0.000 1.121 196 D CB -0.930 39.877 40.800 0.011 0.000 1.186 196 D HN 0.062 nan 8.370 nan 0.000 0.440 197 L N 0.103 121.328 121.223 0.003 0.000 2.319 197 L HA 0.434 4.774 4.340 0.000 0.000 0.281 197 L C -2.183 174.687 176.870 -0.000 0.000 1.005 197 L CA -2.520 52.321 54.840 0.002 0.000 0.828 197 L CB 1.610 43.667 42.059 -0.003 0.000 1.227 197 L HN -0.181 nan 8.230 nan 0.000 0.415 198 P HA -0.053 nan 4.420 nan 0.000 0.266 198 P C 0.002 177.301 177.300 -0.002 0.000 1.186 198 P CA 0.084 63.184 63.100 0.001 0.000 0.767 198 P CB 0.792 32.493 31.700 0.002 0.000 0.820 199 D N 1.048 121.446 120.400 -0.002 0.000 2.277 199 D HA -0.009 4.631 4.640 0.000 0.000 0.208 199 D C 1.619 177.916 176.300 -0.004 0.000 0.962 199 D CA 1.640 55.638 54.000 -0.004 0.000 0.865 199 D CB 0.158 40.956 40.800 -0.004 0.000 0.939 199 D HN 0.635 nan 8.370 nan 0.000 0.510 200 G N -0.193 108.606 108.800 -0.002 0.000 2.697 200 G HA2 -0.205 3.755 3.960 0.000 0.000 0.200 200 G HA3 -0.205 3.755 3.960 0.000 0.000 0.200 200 G C 0.231 175.130 174.900 -0.001 0.000 1.106 200 G CA -0.172 44.926 45.100 -0.002 0.000 0.748 200 G HN 0.282 nan 8.290 nan 0.000 0.503 201 L N 1.274 122.496 121.223 -0.002 0.000 0.606 201 L HA -0.094 4.246 4.340 0.000 0.000 0.356 201 L C -1.180 175.689 176.870 -0.001 0.000 1.005 201 L CA 0.266 55.105 54.840 -0.001 0.000 1.222 201 L CB -0.753 41.306 42.059 -0.001 0.000 0.015 201 L HN 0.520 nan 8.230 nan 0.000 0.100 202 P HA 0.060 nan 4.420 nan 0.000 0.272 202 P C -0.844 176.456 177.300 -0.001 0.000 1.248 202 P CA 0.096 63.195 63.100 -0.002 0.000 0.799 202 P CB 0.380 32.079 31.700 -0.002 0.000 0.997 203 E N -0.605 119.595 120.200 -0.001 0.000 3.786 203 E HA 0.406 4.756 4.350 0.000 0.000 0.215 203 E C -0.232 176.368 176.600 -0.000 0.000 1.188 203 E CA -0.286 56.114 56.400 -0.000 0.000 1.248 203 E CB 0.414 30.114 29.700 0.000 0.000 1.260 203 E HN 0.449 nan 8.360 nan 0.000 0.426 204 A N 1.332 124.152 122.820 -0.000 0.000 2.628 204 A HA 0.250 4.570 4.320 0.000 0.000 0.267 204 A C 0.685 178.269 177.584 0.000 0.000 1.159 204 A CA -0.220 51.817 52.037 0.000 0.000 0.972 204 A CB 0.478 19.478 19.000 -0.000 0.000 1.211 204 A HN 0.375 nan 8.150 nan 0.000 0.576 205 L N 0.749 121.972 121.223 0.001 0.000 3.094 205 L HA 0.269 4.609 4.340 0.000 0.000 0.254 205 L C -0.391 176.480 176.870 0.001 0.000 1.298 205 L CA -0.191 54.650 54.840 0.001 0.000 1.050 205 L CB -0.511 41.548 42.059 0.001 0.000 1.420 205 L HN 0.489 nan 8.230 nan 0.000 0.548 206 N N 0.506 119.206 118.700 0.001 0.000 6.084 206 N HA -0.189 4.551 4.740 0.000 0.000 0.397 206 N C -0.542 174.969 175.510 0.002 0.000 1.184 206 N CA 0.334 53.385 53.050 0.002 0.000 2.157 206 N CB 0.068 38.556 38.487 0.002 0.000 0.675 206 N HN 0.118 nan 8.380 nan 0.000 0.568 207 D N 1.437 121.839 120.400 0.003 0.000 2.441 207 D HA 0.110 4.750 4.640 0.000 0.000 0.243 207 D C 0.658 176.960 176.300 0.004 0.000 1.257 207 D CA 0.149 54.151 54.000 0.003 0.000 1.027 207 D CB -0.008 40.794 40.800 0.004 0.000 1.084 207 D HN 0.216 nan 8.370 nan 0.000 0.514 208 D N 0.232 120.634 120.400 0.004 0.000 2.154 208 D HA -0.107 4.533 4.640 0.000 0.000 0.211 208 D C 0.707 177.010 176.300 0.006 0.000 0.977 208 D CA 1.284 55.286 54.000 0.004 0.000 0.869 208 D CB -0.344 40.458 40.800 0.004 0.000 1.022 208 D HN 0.562 nan 8.370 nan 0.000 0.461 209 T N -0.067 114.491 114.554 0.005 0.000 3.433 209 T HA -0.271 4.079 4.350 0.000 0.000 0.412 209 T C 0.068 174.774 174.700 0.009 0.000 0.768 209 T CA 0.459 62.563 62.100 0.007 0.000 2.077 209 T CB -1.845 67.027 68.868 0.007 0.000 1.700 209 T HN 0.163 nan 8.240 nan 0.000 0.666 210 R N 1.347 121.852 120.500 0.008 0.000 2.596 210 R HA 0.551 4.891 4.340 0.000 0.000 0.267 210 R C -2.139 174.168 176.300 0.012 0.000 1.026 210 R CA -2.451 53.655 56.100 0.010 0.000 1.087 210 R CB 0.528 30.833 30.300 0.008 0.000 1.132 210 R HN 0.161 nan 8.270 nan 0.000 0.531 211 P HA -0.104 nan 4.420 nan 0.000 0.242 211 P C -1.146 176.161 177.300 0.011 0.000 1.116 211 P CA 0.763 63.873 63.100 0.017 0.000 0.954 211 P CB -0.046 31.667 31.700 0.021 0.000 0.908 212 R N 1.692 122.196 120.500 0.007 0.000 2.960 212 R HA 0.642 4.982 4.340 0.000 0.000 0.249 212 R C -0.502 175.796 176.300 -0.004 0.000 1.192 212 R CA -1.204 54.897 56.100 0.001 0.000 1.035 212 R CB 1.176 31.476 30.300 0.000 0.000 1.234 212 R HN -0.100 nan 8.270 nan 0.000 0.493 213 K N 1.023 121.418 120.400 -0.007 0.000 2.276 213 K HA 0.193 4.513 4.320 0.000 0.000 0.283 213 K C -0.396 176.194 176.600 -0.017 0.000 1.044 213 K CA -0.645 55.634 56.287 -0.014 0.000 0.944 213 K CB 0.661 33.153 32.500 -0.013 0.000 1.012 213 K HN 0.387 nan 8.250 nan 0.000 0.472 214 L N 5.246 126.455 121.223 -0.024 0.000 2.628 214 L HA -0.032 4.308 4.340 0.000 0.000 0.274 214 L C 0.265 177.120 176.870 -0.024 0.000 1.209 214 L CA 1.276 56.099 54.840 -0.028 0.000 0.930 214 L CB -0.298 41.736 42.059 -0.040 0.000 1.183 214 L HN 0.676 nan 8.230 nan 0.000 0.492 215 R N 5.569 126.058 120.500 -0.019 0.000 2.562 215 R HA 0.379 4.719 4.340 0.000 0.000 0.298 215 R C -2.209 174.081 176.300 -0.017 0.000 0.961 215 R CA -1.923 54.167 56.100 -0.016 0.000 0.881 215 R CB 1.342 31.635 30.300 -0.011 0.000 1.159 215 R HN 0.266 nan 8.270 nan 0.000 0.450 216 P HA 0.183 nan 4.420 nan 0.000 0.230 216 P C 0.300 177.591 177.300 -0.014 0.000 1.791 216 P CA 0.253 63.342 63.100 -0.018 0.000 1.020 216 P CB 0.118 31.806 31.700 -0.019 0.000 1.977 217 G N 0.248 109.041 108.800 -0.012 0.000 4.589 217 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 217 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 217 G C -0.260 174.637 174.900 -0.005 0.000 0.678 217 G CA -0.406 44.690 45.100 -0.008 0.000 0.859 217 G HN 0.211 nan 8.290 nan 0.000 0.650 218 D N 1.253 121.649 120.400 -0.007 0.000 2.371 218 D HA 0.515 5.155 4.640 0.000 0.000 0.242 218 D C 0.295 176.595 176.300 -0.001 0.000 1.218 218 D CA 0.449 54.447 54.000 -0.004 0.000 0.945 218 D CB 1.113 41.909 40.800 -0.006 0.000 1.137 218 D HN 0.048 nan 8.370 nan 0.000 0.464 219 S N 0.025 115.727 115.700 0.004 0.000 2.451 219 S HA 0.549 5.019 4.470 0.000 0.000 0.301 219 S C -0.432 174.175 174.600 0.011 0.000 1.116 219 S CA -0.716 57.490 58.200 0.009 0.000 1.093 219 S CB 0.757 63.964 63.200 0.013 0.000 1.017 219 S HN 0.158 nan 8.310 nan 0.000 0.482 220 L N 2.634 123.865 121.223 0.013 0.000 2.342 220 L HA 0.629 4.969 4.340 0.000 0.000 0.271 220 L C -0.555 176.339 176.870 0.040 0.000 1.008 220 L CA -0.684 54.167 54.840 0.018 0.000 0.818 220 L CB 1.311 43.369 42.059 -0.001 0.000 1.296 220 L HN 0.615 nan 8.230 nan 0.000 0.427 221 L N 3.768 125.030 121.223 0.066 0.000 2.292 221 L HA 0.856 5.196 4.340 0.000 0.000 0.284 221 L C -0.512 176.455 176.870 0.162 0.000 1.065 221 L CA -0.196 54.704 54.840 0.100 0.000 0.806 221 L CB 1.308 43.429 42.059 0.103 0.000 1.175 221 L HN 0.466 nan 8.230 nan 0.000 0.431 222 V N 0.766 120.774 119.914 0.157 0.000 3.078 222 V HA 0.626 4.746 4.120 0.000 0.000 0.311 222 V C -1.135 175.083 176.094 0.207 0.000 1.138 222 V CA -0.683 61.719 62.300 0.171 0.000 1.007 222 V CB 1.934 33.798 31.823 0.069 0.000 1.045 222 V HN 0.744 nan 8.190 nan 0.000 0.432 223 D N 1.788 122.324 120.400 0.227 0.000 2.485 223 D HA 0.324 4.964 4.640 0.000 0.000 0.256 223 D C 1.541 177.887 176.300 0.075 0.000 1.141 223 D CA 0.453 54.556 54.000 0.172 0.000 0.942 223 D CB 1.002 41.954 40.800 0.253 0.000 1.003 223 D HN 0.923 nan 8.370 nan 0.000 0.507 224 T N -0.106 114.495 114.554 0.078 0.000 2.795 224 T HA -0.266 4.084 4.350 0.000 0.000 0.266 224 T C 1.644 176.383 174.700 0.065 0.000 1.056 224 T CA 1.016 63.158 62.100 0.070 0.000 1.141 224 T CB 0.114 69.034 68.868 0.088 0.000 0.840 224 T HN 0.161 nan 8.240 nan 0.000 0.493 225 K N 1.257 121.689 120.400 0.053 0.000 2.067 225 K HA 0.326 4.646 4.320 0.000 0.000 0.203 225 K C 2.885 179.388 176.600 -0.160 0.000 1.048 225 K CA 1.209 57.548 56.287 0.087 0.000 0.954 225 K CB -0.890 31.728 32.500 0.196 0.000 0.737 225 K HN 0.476 nan 8.250 nan 0.000 0.444 226 A N 0.202 122.698 122.820 -0.541 0.000 1.858 226 A HA 0.020 4.340 4.320 0.000 0.000 0.216 226 A C 1.473 178.890 177.584 -0.279 0.000 1.190 226 A CA 2.291 53.660 52.037 -1.113 0.000 0.617 226 A CB -0.490 18.076 19.000 -0.724 0.000 0.827 226 A HN 0.441 nan 8.150 nan 0.000 0.443 227 G N -3.637 105.180 108.800 0.028 0.000 2.148 227 G HA2 -0.056 3.904 3.960 0.000 0.000 0.120 227 G HA3 -0.056 3.904 3.960 0.000 0.000 0.120 227 G C -0.275 174.798 174.900 0.289 0.000 1.034 227 G CA -0.088 45.167 45.100 0.259 0.000 0.710 227 G HN 0.455 nan 8.290 nan 0.000 0.495 228 Y N -0.105 120.100 120.300 -0.158 0.000 2.545 228 Y HA 0.706 5.256 4.550 0.000 0.000 0.348 228 Y C 0.572 176.191 175.900 -0.468 0.000 1.002 228 Y CA -0.279 57.600 58.100 -0.368 0.000 1.039 228 Y CB 2.158 40.181 38.460 -0.728 0.000 1.271 228 Y HN 0.397 nan 8.280 nan 0.000 0.467 229 A N 0.851 123.423 122.820 -0.414 0.000 2.298 229 A HA 0.758 5.078 4.320 0.000 0.000 0.302 229 A C -0.934 176.284 177.584 -0.609 0.000 1.177 229 A CA 0.061 51.897 52.037 -0.335 0.000 0.912 229 A CB 0.464 19.344 19.000 -0.199 0.000 1.331 229 A HN 0.767 nan 8.150 nan 0.000 0.504 230 F N -1.568 118.312 119.950 -0.116 0.000 2.656 230 F HA 0.213 4.740 4.527 0.000 0.000 0.384 230 F C 0.403 176.085 175.800 -0.197 0.000 0.822 230 F CA 0.818 58.679 58.000 -0.232 0.000 0.994 230 F CB 0.503 39.417 39.000 -0.143 0.000 1.019 230 F HN 0.802 nan 8.300 nan 0.000 0.611 231 E N -0.543 119.702 120.200 0.075 0.000 2.421 231 E HA 0.319 4.669 4.350 0.000 0.000 0.278 231 E C -1.054 175.563 176.600 0.029 0.000 1.141 231 E CA -0.969 55.453 56.400 0.037 0.000 0.880 231 E CB 1.537 31.275 29.700 0.064 0.000 1.381 231 E HN -0.019 nan 8.360 nan 0.000 0.436 232 R N 0.069 120.582 120.500 0.021 0.000 2.840 232 R HA 0.466 4.806 4.340 0.000 0.000 0.282 232 R C -0.467 175.845 176.300 0.021 0.000 1.133 232 R CA -0.042 56.067 56.100 0.014 0.000 1.208 232 R CB 0.375 30.683 30.300 0.012 0.000 1.160 232 R HN 0.473 nan 8.270 nan 0.000 0.576 233 I N 1.511 122.091 120.570 0.015 0.000 2.739 233 I HA 0.140 4.310 4.170 0.000 0.000 0.288 233 I C -2.498 173.626 176.117 0.011 0.000 1.582 233 I CA -2.094 59.215 61.300 0.016 0.000 1.035 233 I CB 1.664 39.675 38.000 0.018 0.000 1.432 233 I HN 0.615 nan 8.210 nan 0.000 0.444 234 P HA 0.315 nan 4.420 nan 0.000 0.276 234 P C -0.692 176.613 177.300 0.008 0.000 1.243 234 P CA -0.365 62.740 63.100 0.008 0.000 0.768 234 P CB 1.185 32.890 31.700 0.008 0.000 0.856 235 L N 5.564 126.791 121.223 0.007 0.000 2.322 235 L HA 0.373 4.713 4.340 0.000 0.000 0.279 235 L C -0.293 176.580 176.870 0.005 0.000 1.036 235 L CA -0.826 54.017 54.840 0.007 0.000 0.807 235 L CB 1.640 43.703 42.059 0.007 0.000 1.226 235 L HN 0.255 nan 8.230 nan 0.000 0.433 236 V N 3.016 122.933 119.914 0.005 0.000 2.567 236 V HA 0.657 4.777 4.120 0.000 0.000 0.289 236 V C -1.677 174.419 176.094 0.004 0.000 1.049 236 V CA -1.250 61.052 62.300 0.004 0.000 0.969 236 V CB -0.068 31.758 31.823 0.004 0.000 0.995 236 V HN 0.905 nan 8.190 nan 0.000 0.471 237 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 31.701 31.700 0.002 0.000 0.726