REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3m9b_1_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 0.000 174.615 174.600 0.025 0.000 1.055 52 S CA 0.000 58.211 58.200 0.018 0.000 1.107 52 S CB 0.000 63.211 63.200 0.018 0.000 0.593 53 A N 0.998 123.843 122.820 0.042 0.000 2.508 53 A HA 0.414 4.735 4.320 0.002 0.000 0.257 53 A C 1.580 179.243 177.584 0.133 0.000 1.226 53 A CA -0.405 51.674 52.037 0.071 0.000 0.947 53 A CB -0.016 19.033 19.000 0.082 0.000 1.079 53 A HN 0.615 nan 8.150 nan 0.000 0.531 54 R N 0.348 120.903 120.500 0.091 0.000 2.156 54 R HA 0.019 4.361 4.340 0.002 0.000 0.207 54 R C 0.613 176.966 176.300 0.087 0.000 1.040 54 R CA 0.836 56.995 56.100 0.099 0.000 1.013 54 R CB -0.205 30.125 30.300 0.050 0.000 0.931 54 R HN 0.474 nan 8.270 nan 0.000 0.465 55 D N 1.181 121.612 120.400 0.051 0.000 2.097 55 D HA -0.105 4.536 4.640 0.002 0.000 0.195 55 D C 2.032 178.346 176.300 0.023 0.000 0.989 55 D CA 1.130 55.149 54.000 0.032 0.000 0.827 55 D CB -0.041 40.769 40.800 0.016 0.000 0.966 55 D HN 0.147 nan 8.370 nan 0.000 0.456 56 I N 0.554 121.124 120.570 0.001 0.000 2.163 56 I HA -0.285 3.887 4.170 0.002 0.000 0.243 56 I C 2.196 178.267 176.117 -0.076 0.000 1.085 56 I CA 1.403 62.668 61.300 -0.058 0.000 1.347 56 I CB -0.504 37.428 38.000 -0.114 0.000 1.044 56 I HN 0.034 nan 8.210 nan 0.000 0.408 57 H N -0.384 118.686 119.070 -0.000 0.000 2.491 57 H HA -0.140 4.418 4.556 0.002 0.000 0.290 57 H C 2.209 177.537 175.328 -0.000 0.000 1.050 57 H CA 1.029 57.077 56.048 -0.000 0.000 1.309 57 H CB 0.075 29.837 29.762 -0.000 0.000 1.392 57 H HN 0.400 nan 8.280 nan 0.000 0.554 58 Q N 0.187 120.050 119.800 0.105 0.000 2.245 58 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 58 Q C 1.644 177.665 176.000 0.035 0.000 0.955 58 Q CA 0.569 56.408 55.803 0.060 0.000 0.870 58 Q CB 0.313 29.077 28.738 0.043 0.000 0.945 58 Q HN 0.500 nan 8.270 nan 0.000 0.461 59 L N -0.083 121.152 121.223 0.021 0.000 2.084 59 L HA -0.031 4.310 4.340 0.002 0.000 0.202 59 L C 1.974 178.847 176.870 0.005 0.000 1.074 59 L CA 0.756 55.600 54.840 0.007 0.000 0.757 59 L CB -0.352 41.705 42.059 -0.004 0.000 0.918 59 L HN 0.157 nan 8.230 nan 0.000 0.444 60 E N 0.438 120.635 120.200 -0.004 0.000 2.393 60 E HA -0.228 4.123 4.350 0.002 0.000 0.201 60 E C 1.907 178.518 176.600 0.018 0.000 1.025 60 E CA 0.988 57.386 56.400 -0.004 0.000 0.856 60 E CB -0.013 29.670 29.700 -0.028 0.000 0.771 60 E HN 0.503 nan 8.360 nan 0.000 0.526 61 A N 0.472 123.310 122.820 0.030 0.000 2.014 61 A HA 0.043 4.365 4.320 0.002 0.000 0.210 61 A C 1.961 179.557 177.584 0.020 0.000 1.188 61 A CA 0.189 52.245 52.037 0.032 0.000 0.731 61 A CB 0.064 19.090 19.000 0.042 0.000 0.858 61 A HN 0.006 nan 8.150 nan 0.000 0.464 62 R N -0.256 120.254 120.500 0.016 0.000 2.090 62 R HA 0.073 4.414 4.340 0.002 0.000 0.228 62 R C 1.915 178.219 176.300 0.007 0.000 1.110 62 R CA 1.264 57.370 56.100 0.011 0.000 0.973 62 R CB -0.283 30.023 30.300 0.009 0.000 0.869 62 R HN 0.540 nan 8.270 nan 0.000 0.440 63 I N 0.948 121.522 120.570 0.006 0.000 2.361 63 I HA -0.285 3.886 4.170 0.002 0.000 0.251 63 I C 0.780 176.900 176.117 0.004 0.000 1.133 63 I CA 1.667 62.969 61.300 0.003 0.000 1.413 63 I CB -0.002 37.998 38.000 -0.000 0.000 1.073 63 I HN 0.228 nan 8.210 nan 0.000 0.424 64 D N -0.318 120.086 120.400 0.007 0.000 2.137 64 D HA -0.143 4.499 4.640 0.002 0.000 0.202 64 D C 2.222 178.526 176.300 0.007 0.000 0.970 64 D CA 1.265 55.270 54.000 0.008 0.000 0.837 64 D CB -0.208 40.599 40.800 0.011 0.000 0.981 64 D HN 0.241 nan 8.370 nan 0.000 0.475 65 S N -0.408 115.297 115.700 0.008 0.000 2.500 65 S HA -0.015 4.457 4.470 0.002 0.000 0.239 65 S C 1.689 176.292 174.600 0.005 0.000 0.989 65 S CA 0.490 58.694 58.200 0.007 0.000 0.951 65 S CB -0.055 63.150 63.200 0.008 0.000 0.759 65 S HN 0.176 nan 8.310 nan 0.000 0.523 66 L N -0.216 121.010 121.223 0.004 0.000 2.537 66 L HA 0.370 4.711 4.340 0.002 0.000 0.224 66 L C 2.657 179.528 176.870 0.003 0.000 1.065 66 L CA 0.698 55.540 54.840 0.003 0.000 0.860 66 L CB -0.447 41.613 42.059 0.003 0.000 1.086 66 L HN 0.311 nan 8.230 nan 0.000 0.482 67 A N 0.511 123.333 122.820 0.003 0.000 1.969 67 A HA -0.026 4.295 4.320 0.002 0.000 0.218 67 A C 2.444 180.030 177.584 0.002 0.000 1.169 67 A CA 1.548 53.586 52.037 0.002 0.000 0.635 67 A CB -0.329 18.672 19.000 0.002 0.000 0.810 67 A HN 0.340 nan 8.150 nan 0.000 0.445 68 A N -0.227 122.594 122.820 0.003 0.000 1.872 68 A HA -0.075 4.246 4.320 0.002 0.000 0.214 68 A C 2.198 179.783 177.584 0.002 0.000 1.187 68 A CA 1.211 53.249 52.037 0.003 0.000 0.614 68 A CB -0.421 18.581 19.000 0.004 0.000 0.826 68 A HN 0.463 nan 8.150 nan 0.000 0.442 69 R N -0.242 120.260 120.500 0.002 0.000 2.193 69 R HA -0.035 4.306 4.340 0.002 0.000 0.229 69 R C 1.575 177.876 176.300 0.002 0.000 1.110 69 R CA 1.091 57.193 56.100 0.002 0.000 0.988 69 R CB -0.265 30.036 30.300 0.002 0.000 0.871 69 R HN 0.603 nan 8.270 nan 0.000 0.458 70 N N -0.227 118.474 118.700 0.002 0.000 2.395 70 N HA -0.078 4.664 4.740 0.002 0.000 0.175 70 N C 1.639 177.150 175.510 0.001 0.000 1.029 70 N CA 1.038 54.089 53.050 0.001 0.000 0.897 70 N CB 0.274 38.762 38.487 0.001 0.000 0.991 70 N HN 0.188 nan 8.380 nan 0.000 0.441 71 S N 1.708 117.408 115.700 0.001 0.000 2.371 71 S HA -0.151 4.320 4.470 0.002 0.000 0.224 71 S C 1.841 176.442 174.600 0.001 0.000 1.029 71 S CA 0.908 59.109 58.200 0.001 0.000 0.978 71 S CB -0.273 62.928 63.200 0.001 0.000 0.833 71 S HN 0.358 nan 8.310 nan 0.000 0.466 72 K N 1.228 121.629 120.400 0.001 0.000 2.296 72 K HA 0.184 4.505 4.320 0.002 0.000 0.200 72 K C 1.986 178.586 176.600 0.001 0.000 1.048 72 K CA 0.712 57.000 56.287 0.001 0.000 0.966 72 K CB -0.355 32.145 32.500 0.001 0.000 0.754 72 K HN 0.394 nan 8.250 nan 0.000 0.466 73 L N 0.436 121.660 121.223 0.001 0.000 2.102 73 L HA 0.039 4.380 4.340 0.002 0.000 0.202 73 L C 2.704 179.574 176.870 0.001 0.000 1.076 73 L CA 0.847 55.687 54.840 0.001 0.000 0.761 73 L CB -0.362 41.697 42.059 0.001 0.000 0.921 73 L HN 0.194 nan 8.230 nan 0.000 0.444 74 M N 0.092 119.693 119.600 0.001 0.000 2.195 74 M HA -0.259 4.222 4.480 0.002 0.000 0.260 74 M C 2.240 178.541 176.300 0.000 0.000 1.066 74 M CA 2.058 57.358 55.300 0.000 0.000 1.089 74 M CB -0.373 32.227 32.600 0.000 0.000 1.377 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 E N -0.351 119.849 120.200 0.000 0.000 2.051 75 E HA -0.157 4.194 4.350 0.002 0.000 0.189 75 E C 1.716 178.316 176.600 0.000 0.000 0.979 75 E CA 1.822 58.222 56.400 0.000 0.000 0.803 75 E CB -0.629 29.071 29.700 0.001 0.000 0.761 75 E HN 0.521 nan 8.360 nan 0.000 0.451 76 T N 0.170 114.724 114.554 0.001 0.000 2.803 76 T HA -0.179 4.172 4.350 0.002 0.000 0.269 76 T C 2.026 176.726 174.700 0.000 0.000 1.052 76 T CA 1.173 63.273 62.100 0.000 0.000 1.136 76 T CB -0.511 68.358 68.868 0.001 0.000 0.864 76 T HN 0.219 nan 8.240 nan 0.000 0.467 77 L N 0.466 121.689 121.223 0.000 0.000 1.994 77 L HA -0.072 4.269 4.340 0.002 0.000 0.208 77 L C 2.879 179.749 176.870 0.000 0.000 1.071 77 L CA 1.662 56.502 54.840 0.000 0.000 0.745 77 L CB -0.364 41.696 42.059 0.000 0.000 0.892 77 L HN 0.086 nan 8.230 nan 0.000 0.431 78 K N -0.275 120.125 120.400 0.000 0.000 2.160 78 K HA -0.281 4.040 4.320 0.002 0.000 0.206 78 K C 1.999 178.599 176.600 0.000 0.000 1.047 78 K CA 1.875 58.162 56.287 0.000 0.000 0.930 78 K CB -0.180 32.320 32.500 0.000 0.000 0.720 78 K HN 0.527 nan 8.250 nan 0.000 0.450 79 E N 0.067 120.267 120.200 0.000 0.000 2.072 79 E HA -0.131 4.220 4.350 0.002 0.000 0.191 79 E C 1.847 178.447 176.600 0.000 0.000 0.985 79 E CA 0.904 57.305 56.400 0.000 0.000 0.801 79 E CB 0.054 29.754 29.700 0.000 0.000 0.750 79 E HN 0.279 nan 8.360 nan 0.000 0.452 80 A N 1.295 124.115 122.820 0.000 0.000 1.897 80 A HA -0.104 4.218 4.320 0.002 0.000 0.215 80 A C 2.186 179.770 177.584 0.000 0.000 1.181 80 A CA 0.891 52.928 52.037 0.000 0.000 0.620 80 A CB -0.357 18.643 19.000 0.000 0.000 0.821 80 A HN 0.069 nan 8.150 nan 0.000 0.443 81 R N -0.313 120.188 120.500 0.000 0.000 2.148 81 R HA -0.072 4.269 4.340 0.002 0.000 0.223 81 R C 2.080 178.380 176.300 -0.000 0.000 1.088 81 R CA 1.528 57.628 56.100 -0.000 0.000 0.985 81 R CB -0.281 30.018 30.300 -0.000 0.000 0.880 81 R HN 0.716 nan 8.270 nan 0.000 0.451 82 Q N -0.096 119.704 119.800 -0.000 0.000 2.083 82 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 82 Q C 2.153 178.153 176.000 0.000 0.000 0.969 82 Q CA 1.501 57.304 55.803 -0.000 0.000 0.838 82 Q CB 0.076 28.814 28.738 -0.000 0.000 0.900 82 Q HN 0.369 nan 8.270 nan 0.000 0.436 83 Q N 0.213 120.013 119.800 0.000 0.000 2.030 83 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 83 Q C 2.122 178.122 176.000 0.000 0.000 0.986 83 Q CA 1.372 57.175 55.803 0.000 0.000 0.843 83 Q CB -0.149 28.590 28.738 0.000 0.000 0.904 83 Q HN 0.327 nan 8.270 nan 0.000 0.420 84 L N 0.292 121.515 121.223 0.000 0.000 2.042 84 L HA -0.194 4.147 4.340 0.002 0.000 0.210 84 L C 2.146 179.016 176.870 0.000 0.000 1.076 84 L CA 1.122 55.962 54.840 0.000 0.000 0.749 84 L CB -0.171 41.888 42.059 0.000 0.000 0.893 84 L HN 0.276 nan 8.230 nan 0.000 0.432 85 L N -1.145 120.078 121.223 -0.000 0.000 2.353 85 L HA -0.176 4.166 4.340 0.002 0.000 0.220 85 L C 2.277 179.147 176.870 -0.000 0.000 1.133 85 L CA 0.994 55.833 54.840 -0.000 0.000 0.798 85 L CB -0.210 41.849 42.059 -0.000 0.000 0.922 85 L HN 0.374 nan 8.230 nan 0.000 0.445 86 A N -0.900 121.920 122.820 0.000 0.000 1.911 86 A HA -0.028 4.294 4.320 0.002 0.000 0.212 86 A C 2.062 179.647 177.584 0.000 0.000 1.189 86 A CA 0.477 52.514 52.037 0.000 0.000 0.639 86 A CB -0.331 18.669 19.000 0.000 0.000 0.839 86 A HN 0.282 nan 8.150 nan 0.000 0.449 87 L N -0.570 120.653 121.223 0.001 0.000 2.017 87 L HA -0.125 4.217 4.340 0.002 0.000 0.208 87 L C 2.734 179.605 176.870 0.001 0.000 1.073 87 L CA 1.788 56.628 54.840 0.001 0.000 0.745 87 L CB -0.722 41.338 42.059 0.001 0.000 0.894 87 L HN 0.466 nan 8.230 nan 0.000 0.432 88 R N 0.411 120.912 120.500 0.001 0.000 2.189 88 R HA -0.194 4.147 4.340 0.002 0.000 0.218 88 R C 1.982 178.283 176.300 0.001 0.000 1.074 88 R CA 1.132 57.232 56.100 0.001 0.000 0.991 88 R CB 0.121 30.421 30.300 0.000 0.000 0.883 88 R HN 0.315 nan 8.270 nan 0.000 0.457 89 E N 0.821 121.021 120.200 0.000 0.000 2.204 89 E HA -0.180 4.171 4.350 0.002 0.000 0.194 89 E C 1.524 178.125 176.600 0.001 0.000 0.989 89 E CA 1.384 57.785 56.400 0.000 0.000 0.824 89 E CB 0.017 29.717 29.700 -0.000 0.000 0.756 89 E HN 0.372 nan 8.360 nan 0.000 0.477 90 E N -0.709 119.492 120.200 0.001 0.000 2.152 90 E HA -0.093 4.258 4.350 0.002 0.000 0.192 90 E C 1.811 178.413 176.600 0.002 0.000 0.983 90 E CA 0.929 57.330 56.400 0.001 0.000 0.818 90 E CB 0.164 29.865 29.700 0.002 0.000 0.758 90 E HN 0.181 nan 8.360 nan 0.000 0.467 91 V N 1.673 121.588 119.914 0.002 0.000 2.667 91 V HA -0.184 3.937 4.120 0.002 0.000 0.252 91 V C 1.113 177.209 176.094 0.003 0.000 1.065 91 V CA 1.702 64.003 62.300 0.003 0.000 1.083 91 V CB -0.202 31.623 31.823 0.003 0.000 0.692 91 V HN 0.256 nan 8.190 nan 0.000 0.468 92 D N -0.179 120.223 120.400 0.002 0.000 2.289 92 D HA -0.053 4.588 4.640 0.002 0.000 0.207 92 D C 2.249 178.551 176.300 0.003 0.000 0.966 92 D CA 0.509 54.511 54.000 0.003 0.000 0.868 92 D CB -0.208 40.593 40.800 0.001 0.000 0.943 92 D HN 0.388 nan 8.370 nan 0.000 0.514 93 R N 0.229 120.730 120.500 0.002 0.000 2.189 93 R HA 0.060 4.401 4.340 0.002 0.000 0.223 93 R C 2.200 178.501 176.300 0.003 0.000 1.092 93 R CA 0.415 56.516 56.100 0.002 0.000 0.989 93 R CB -0.108 30.192 30.300 0.001 0.000 0.876 93 R HN 0.218 nan 8.270 nan 0.000 0.457 94 L N -0.714 120.512 121.223 0.004 0.000 2.109 94 L HA 0.002 4.343 4.340 0.002 0.000 0.207 94 L C 2.074 178.949 176.870 0.009 0.000 1.086 94 L CA 1.066 55.910 54.840 0.007 0.000 0.760 94 L CB -0.382 41.681 42.059 0.007 0.000 0.910 94 L HN 0.298 nan 8.230 nan 0.000 0.437 95 G N -0.551 108.255 108.800 0.009 0.000 3.210 95 G HA2 -0.051 3.910 3.960 0.002 0.000 0.220 95 G HA3 -0.051 3.910 3.960 0.002 0.000 0.220 95 G C 0.490 175.397 174.900 0.011 0.000 1.200 95 G CA -0.279 44.829 45.100 0.014 0.000 0.834 95 G HN 0.272 nan 8.290 nan 0.000 0.524 96 Q N 1.160 120.964 119.800 0.006 0.000 2.293 96 Q HA 0.310 4.651 4.340 0.002 0.000 0.251 96 Q C -2.078 173.920 176.000 -0.004 0.000 0.930 96 Q CA -1.942 53.861 55.803 0.001 0.000 0.893 96 Q CB 1.362 30.099 28.738 -0.002 0.000 1.215 96 Q HN 0.042 nan 8.270 nan 0.000 0.425 97 P HA 0.061 nan 4.420 nan 0.000 0.268 97 P C -2.511 174.776 177.300 -0.022 0.000 1.208 97 P CA -0.802 62.284 63.100 -0.023 0.000 0.777 97 P CB -0.221 31.464 31.700 -0.026 0.000 0.875 98 P HA 0.263 nan 4.420 nan 0.000 0.285 98 P C -0.706 176.566 177.300 -0.048 0.000 1.259 98 P CA -0.133 62.939 63.100 -0.047 0.000 0.794 98 P CB 0.887 32.561 31.700 -0.044 0.000 0.940 99 S N 0.350 116.003 115.700 -0.078 0.000 2.541 99 S HA 0.710 5.181 4.470 0.002 0.000 0.271 99 S C -0.191 174.331 174.600 -0.130 0.000 1.133 99 S CA -0.566 57.596 58.200 -0.064 0.000 0.876 99 S CB 1.922 65.113 63.200 -0.016 0.000 1.105 99 S HN 0.694 nan 8.310 nan 0.000 0.470 100 G N 0.645 109.411 108.800 -0.056 0.000 2.537 100 G HA2 0.686 4.648 3.960 0.002 0.000 0.323 100 G HA3 0.686 4.648 3.960 0.002 0.000 0.323 100 G C -1.722 173.267 174.900 0.149 0.000 1.207 100 G CA -0.485 44.581 45.100 -0.057 0.000 0.976 100 G HN 0.634 nan 8.290 nan 0.000 0.487 101 Y N -0.295 119.986 120.300 -0.031 0.000 2.338 101 Y HA 0.536 5.086 4.550 0.000 0.000 0.333 101 Y C 0.608 176.485 175.900 -0.038 0.000 0.968 101 Y CA -0.990 57.092 58.100 -0.029 0.000 1.123 101 Y CB 2.526 40.968 38.460 -0.030 0.000 1.165 101 Y HN 0.765 nan 8.280 nan 0.000 0.452 102 G N 1.944 110.798 108.800 0.090 0.000 2.537 102 G HA2 0.554 4.516 3.960 0.002 0.000 0.308 102 G HA3 0.554 4.516 3.960 0.002 0.000 0.308 102 G C -1.464 173.448 174.900 0.020 0.000 1.237 102 G CA -0.587 44.528 45.100 0.025 0.000 0.968 102 G HN 0.382 nan 8.290 nan 0.000 0.481 103 V N 0.671 120.620 119.914 0.058 0.000 2.607 103 V HA 0.327 4.449 4.120 0.002 0.000 0.289 103 V C 0.083 176.204 176.094 0.044 0.000 1.053 103 V CA -0.503 61.843 62.300 0.077 0.000 0.996 103 V CB 1.476 33.405 31.823 0.177 0.000 0.995 103 V HN 0.683 nan 8.190 nan 0.000 0.476 104 L N 5.469 126.661 121.223 -0.051 0.000 2.268 104 L HA 0.363 4.705 4.340 0.002 0.000 0.289 104 L C 0.423 177.187 176.870 -0.178 0.000 1.064 104 L CA 0.438 55.230 54.840 -0.081 0.000 0.824 104 L CB 0.586 42.598 42.059 -0.078 0.000 1.202 104 L HN 0.454 nan 8.230 nan 0.000 0.433 105 L N 4.741 125.912 121.223 -0.087 0.000 2.022 105 L HA 0.472 4.813 4.340 0.002 0.000 0.204 105 L C 1.064 177.809 176.870 -0.209 0.000 1.076 105 L CA 1.685 56.468 54.840 -0.095 0.000 0.749 105 L CB -0.777 41.299 42.059 0.028 0.000 0.903 105 L HN 0.868 nan 8.230 nan 0.000 0.439 106 A N -2.366 120.333 122.820 -0.202 0.000 2.606 106 A HA 0.605 4.926 4.320 0.002 0.000 0.293 106 A C -0.595 176.812 177.584 -0.294 0.000 1.082 106 A CA -0.184 51.693 52.037 -0.267 0.000 0.685 106 A CB 0.643 19.445 19.000 -0.329 0.000 1.284 106 A HN 0.145 nan 8.150 nan 0.000 0.408 107 T N -0.446 113.954 114.554 -0.257 0.000 2.889 107 T HA 0.622 4.973 4.350 0.002 0.000 0.291 107 T C -0.082 174.447 174.700 -0.286 0.000 0.995 107 T CA 0.020 61.997 62.100 -0.204 0.000 1.092 107 T CB 0.416 69.221 68.868 -0.104 0.000 0.954 107 T HN 0.629 nan 8.240 nan 0.000 0.506 108 H N 0.317 119.373 119.070 -0.023 0.000 2.615 108 H HA 0.306 4.864 4.556 0.003 0.000 0.346 108 H C 1.164 176.484 175.328 -0.014 0.000 1.200 108 H CA -0.719 55.319 56.048 -0.017 0.000 1.264 108 H CB 1.231 30.987 29.762 -0.010 0.000 1.699 108 H HN 0.797 nan 8.280 nan 0.000 0.567 109 D N 0.314 120.811 120.400 0.161 0.000 2.097 109 D HA -0.188 4.453 4.640 0.002 0.000 0.197 109 D C 0.992 177.327 176.300 0.057 0.000 0.984 109 D CA 1.219 55.264 54.000 0.075 0.000 0.826 109 D CB -0.426 40.405 40.800 0.051 0.000 0.973 109 D HN 0.718 nan 8.370 nan 0.000 0.460 110 D N 0.311 120.741 120.400 0.050 0.000 2.346 110 D HA -0.048 4.594 4.640 0.002 0.000 0.248 110 D C -0.372 175.944 176.300 0.027 0.000 1.173 110 D CA -0.110 53.901 54.000 0.018 0.000 0.878 110 D CB -0.414 40.377 40.800 -0.015 0.000 0.919 110 D HN -0.033 nan 8.370 nan 0.000 0.513 111 D N -0.571 119.858 120.400 0.048 0.000 2.988 111 D HA -0.132 4.510 4.640 0.002 0.000 0.221 111 D C -0.441 175.891 176.300 0.053 0.000 1.122 111 D CA 1.284 55.308 54.000 0.041 0.000 0.821 111 D CB -1.786 39.027 40.800 0.023 0.000 1.098 111 D HN 0.603 nan 8.370 nan 0.000 0.433 112 T N -3.257 111.356 114.554 0.098 0.000 2.942 112 T HA 0.777 5.129 4.350 0.002 0.000 0.289 112 T C 0.006 174.807 174.700 0.168 0.000 1.044 112 T CA -0.737 61.442 62.100 0.132 0.000 1.023 112 T CB 3.043 71.986 68.868 0.125 0.000 1.123 112 T HN -0.061 nan 8.240 nan 0.000 0.512 113 V N 0.781 120.773 119.914 0.131 0.000 2.760 113 V HA 0.422 4.543 4.120 0.002 0.000 0.309 113 V C -1.038 175.100 176.094 0.073 0.000 1.077 113 V CA -1.141 61.193 62.300 0.057 0.000 0.910 113 V CB 1.932 33.766 31.823 0.017 0.000 1.008 113 V HN 0.925 nan 8.190 nan 0.000 0.424 114 D N 3.480 123.879 120.400 -0.002 0.000 2.383 114 D HA 0.374 5.016 4.640 0.002 0.000 0.245 114 D C 0.082 176.406 176.300 0.039 0.000 1.263 114 D CA 0.387 54.403 54.000 0.028 0.000 0.936 114 D CB 0.902 41.683 40.800 -0.031 0.000 1.053 114 D HN 0.526 nan 8.370 nan 0.000 0.507 115 V N 0.059 120.025 119.914 0.087 0.000 2.850 115 V HA 0.600 4.721 4.120 0.002 0.000 0.315 115 V C -0.380 175.851 176.094 0.228 0.000 1.064 115 V CA -1.157 61.211 62.300 0.113 0.000 0.979 115 V CB 1.878 33.748 31.823 0.079 0.000 1.039 115 V HN 0.171 nan 8.190 nan 0.000 0.452 116 F N 2.318 122.295 119.950 0.045 0.000 2.445 116 F HA 0.767 5.295 4.527 0.002 0.000 0.348 116 F C -0.211 175.631 175.800 0.070 0.000 1.125 116 F CA -0.362 57.681 58.000 0.071 0.000 0.983 116 F CB 1.251 40.312 39.000 0.102 0.000 1.198 116 F HN 0.893 nan 8.300 nan 0.000 0.436 117 T N 2.717 117.164 114.554 -0.178 0.000 2.916 117 T HA 0.455 4.806 4.350 0.002 0.000 0.305 117 T C -0.055 174.504 174.700 -0.235 0.000 1.119 117 T CA 0.016 61.988 62.100 -0.213 0.000 1.008 117 T CB 1.330 70.172 68.868 -0.042 0.000 1.129 117 T HN 0.671 nan 8.240 nan 0.000 0.480 118 S N 1.783 117.361 115.700 -0.203 0.000 3.477 118 S HA -0.177 4.294 4.470 0.002 0.000 0.357 118 S C 1.382 175.913 174.600 -0.115 0.000 1.083 118 S CA 1.743 59.872 58.200 -0.118 0.000 1.042 118 S CB -1.827 61.345 63.200 -0.046 0.000 0.911 118 S HN 2.270 nan 8.310 nan 0.000 0.490 119 G N 0.424 109.052 108.800 -0.287 0.000 2.184 119 G HA2 -0.372 3.589 3.960 0.002 0.000 0.264 119 G HA3 -0.372 3.589 3.960 0.002 0.000 0.264 119 G C -0.039 175.070 174.900 0.348 0.000 0.975 119 G CA 0.716 45.773 45.100 -0.072 0.000 0.642 119 G HN 1.092 nan 8.290 nan 0.000 0.536 120 R N -0.835 119.864 120.500 0.331 0.000 2.939 120 R HA 0.803 5.145 4.340 0.002 0.000 0.254 120 R C -0.520 176.128 176.300 0.580 0.000 1.123 120 R CA -1.098 55.276 56.100 0.456 0.000 1.020 120 R CB 1.226 31.654 30.300 0.213 0.000 1.206 120 R HN 0.060 nan 8.270 nan 0.000 0.491 121 K N 1.312 121.893 120.400 0.301 0.000 2.262 121 K HA 0.304 4.625 4.320 0.002 0.000 0.282 121 K C -0.730 175.978 176.600 0.180 0.000 1.066 121 K CA -0.058 56.362 56.287 0.221 0.000 0.901 121 K CB 0.885 33.426 32.500 0.070 0.000 1.089 121 K HN 0.452 nan 8.250 nan 0.000 0.476 122 M N 2.584 122.292 119.600 0.180 0.000 2.602 122 M HA 0.394 4.875 4.480 0.002 0.000 0.312 122 M C -0.392 175.974 176.300 0.111 0.000 1.181 122 M CA -0.889 54.486 55.300 0.125 0.000 0.910 122 M CB 2.286 34.950 32.600 0.108 0.000 1.723 122 M HN 0.371 nan 8.290 nan 0.000 0.459 123 R N 2.651 123.208 120.500 0.096 0.000 2.272 123 R HA 0.607 4.948 4.340 0.002 0.000 0.323 123 R C -1.880 174.469 176.300 0.081 0.000 1.002 123 R CA -0.237 55.927 56.100 0.106 0.000 0.900 123 R CB 0.662 31.029 30.300 0.112 0.000 1.151 123 R HN 0.721 nan 8.270 nan 0.000 0.507 124 L N 2.999 124.272 121.223 0.084 0.000 2.334 124 L HA 0.460 4.801 4.340 0.002 0.000 0.276 124 L C 0.178 177.081 176.870 0.055 0.000 1.014 124 L CA -0.775 54.102 54.840 0.061 0.000 0.815 124 L CB 2.420 44.513 42.059 0.056 0.000 1.268 124 L HN 0.641 nan 8.230 nan 0.000 0.428 125 T N -0.708 113.870 114.554 0.039 0.000 2.845 125 T HA 0.454 4.805 4.350 0.002 0.000 0.288 125 T C -0.015 174.701 174.700 0.027 0.000 0.980 125 T CA -0.860 61.258 62.100 0.030 0.000 1.071 125 T CB 0.897 69.778 68.868 0.021 0.000 0.941 125 T HN 0.694 nan 8.240 nan 0.000 0.487 126 C N 1.307 120.622 119.300 0.024 0.000 2.531 126 C HA 0.884 5.345 4.460 0.002 0.000 0.369 126 C C 0.750 175.748 174.990 0.013 0.000 1.258 126 C CA -1.091 57.938 59.018 0.018 0.000 1.876 126 C CB 1.020 28.769 27.740 0.016 0.000 2.256 126 C HN 0.982 nan 8.230 nan 0.000 0.510 127 S N 1.643 117.349 115.700 0.011 0.000 2.548 127 S HA 0.380 4.851 4.470 0.002 0.000 0.277 127 S C -1.046 173.557 174.600 0.006 0.000 1.315 127 S CA -0.422 57.783 58.200 0.008 0.000 1.050 127 S CB 0.304 63.508 63.200 0.008 0.000 0.918 127 S HN 0.728 nan 8.310 nan 0.000 0.497 128 P HA -0.264 nan 4.420 nan 0.000 0.224 128 P C 0.942 178.243 177.300 0.001 0.000 1.031 128 P CA 1.841 64.943 63.100 0.003 0.000 1.031 128 P CB -0.244 31.458 31.700 0.003 0.000 0.742 129 N N -1.546 117.155 118.700 0.001 0.000 2.503 129 N HA -0.108 4.634 4.740 0.002 0.000 0.189 129 N C 0.401 175.909 175.510 -0.004 0.000 1.048 129 N CA 0.709 53.758 53.050 -0.001 0.000 0.905 129 N CB -0.512 37.975 38.487 -0.000 0.000 0.951 129 N HN 0.161 nan 8.380 nan 0.000 0.446 130 I N 0.561 121.129 120.570 -0.003 0.000 2.378 130 I HA 0.099 4.270 4.170 0.002 0.000 0.291 130 I C -0.402 175.711 176.117 -0.007 0.000 0.992 130 I CA -1.714 59.581 61.300 -0.007 0.000 1.154 130 I CB 1.432 39.428 38.000 -0.007 0.000 1.315 130 I HN -0.172 nan 8.210 nan 0.000 0.448 131 D N 6.292 126.685 120.400 -0.011 0.000 2.435 131 D HA 0.266 4.907 4.640 0.002 0.000 0.230 131 D C 0.959 177.252 176.300 -0.011 0.000 1.215 131 D CA 0.021 54.014 54.000 -0.011 0.000 0.947 131 D CB 1.047 41.840 40.800 -0.013 0.000 1.048 131 D HN 0.630 nan 8.370 nan 0.000 0.512 132 A N 3.590 126.406 122.820 -0.006 0.000 2.070 132 A HA -0.052 4.270 4.320 0.002 0.000 0.220 132 A C 2.077 179.655 177.584 -0.010 0.000 1.159 132 A CA 1.597 53.630 52.037 -0.006 0.000 0.656 132 A CB -0.158 18.845 19.000 0.003 0.000 0.800 132 A HN 0.578 nan 8.150 nan 0.000 0.453 133 A N 0.333 123.148 122.820 -0.008 0.000 1.855 133 A HA -0.053 4.269 4.320 0.002 0.000 0.215 133 A C 2.356 179.933 177.584 -0.011 0.000 1.191 133 A CA 1.978 54.010 52.037 -0.008 0.000 0.613 133 A CB -0.927 18.070 19.000 -0.005 0.000 0.829 133 A HN 1.058 nan 8.150 nan 0.000 0.442 134 S N -0.548 115.144 115.700 -0.014 0.000 2.660 134 S HA 0.254 4.725 4.470 0.002 0.000 0.223 134 S C 0.379 174.965 174.600 -0.025 0.000 0.963 134 S CA -0.318 57.871 58.200 -0.018 0.000 0.932 134 S CB -0.796 62.392 63.200 -0.020 0.000 0.775 134 S HN 0.329 nan 8.310 nan 0.000 0.531 135 L N 2.383 123.591 121.223 -0.025 0.000 2.418 135 L HA 0.272 4.613 4.340 0.002 0.000 0.274 135 L C 0.511 177.369 176.870 -0.019 0.000 1.135 135 L CA 0.058 54.880 54.840 -0.030 0.000 0.870 135 L CB 0.476 42.515 42.059 -0.034 0.000 1.154 135 L HN 0.124 nan 8.230 nan 0.000 0.462 136 K N 4.231 124.629 120.400 -0.002 0.000 2.185 136 K HA 0.261 4.583 4.320 0.002 0.000 0.269 136 K C -0.368 176.260 176.600 0.047 0.000 0.987 136 K CA -0.903 55.411 56.287 0.046 0.000 0.865 136 K CB 1.627 34.195 32.500 0.113 0.000 1.090 136 K HN 0.398 nan 8.250 nan 0.000 0.450 137 K N 0.653 121.055 120.400 0.004 0.000 2.405 137 K HA -0.097 4.224 4.320 0.002 0.000 0.273 137 K C 0.636 177.147 176.600 -0.149 0.000 1.116 137 K CA 1.066 57.309 56.287 -0.074 0.000 1.155 137 K CB -0.129 32.351 32.500 -0.034 0.000 0.858 137 K HN 0.943 nan 8.250 nan 0.000 0.477 138 G N 2.450 111.004 108.800 -0.410 0.000 2.255 138 G HA2 -0.257 3.704 3.960 0.002 0.000 0.239 138 G HA3 -0.257 3.704 3.960 0.002 0.000 0.239 138 G C -0.382 174.465 174.900 -0.089 0.000 1.083 138 G CA 0.091 44.681 45.100 -0.849 0.000 0.826 138 G HN 0.636 nan 8.290 nan 0.000 0.493 139 Q N 0.156 120.047 119.800 0.151 0.000 2.301 139 Q HA 0.683 5.025 4.340 0.002 0.000 0.267 139 Q C -0.280 175.790 176.000 0.118 0.000 1.035 139 Q CA -0.444 55.590 55.803 0.385 0.000 0.856 139 Q CB 1.484 30.328 28.738 0.177 0.000 1.337 139 Q HN 0.167 nan 8.270 nan 0.000 0.450 140 T N 2.748 117.351 114.554 0.082 0.000 2.794 140 T HA 0.361 4.713 4.350 0.002 0.000 0.296 140 T C 0.288 174.878 174.700 -0.183 0.000 0.949 140 T CA -0.445 61.614 62.100 -0.067 0.000 1.101 140 T CB 0.666 69.456 68.868 -0.131 0.000 0.905 140 T HN 0.515 nan 8.240 nan 0.000 0.516 141 V N 2.063 121.880 119.914 -0.161 0.000 3.193 141 V HA 0.793 4.914 4.120 0.002 0.000 0.320 141 V C -0.154 175.839 176.094 -0.169 0.000 1.112 141 V CA -1.453 60.761 62.300 -0.144 0.000 1.026 141 V CB 1.816 33.604 31.823 -0.059 0.000 1.128 141 V HN 0.849 nan 8.190 nan 0.000 0.452 142 R N 0.688 121.166 120.500 -0.037 0.000 2.832 142 R HA 0.887 5.228 4.340 0.002 0.000 0.271 142 R C -1.922 174.454 176.300 0.126 0.000 0.996 142 R CA -0.688 55.514 56.100 0.170 0.000 0.977 142 R CB 1.665 32.111 30.300 0.243 0.000 1.168 142 R HN 0.801 nan 8.270 nan 0.000 0.482 143 L N 2.827 124.133 121.223 0.139 0.000 2.513 143 L HA 0.393 4.734 4.340 0.002 0.000 0.261 143 L C -0.341 176.557 176.870 0.048 0.000 0.945 143 L CA -1.078 53.806 54.840 0.073 0.000 0.848 143 L CB 1.552 43.648 42.059 0.062 0.000 1.334 143 L HN 0.785 nan 8.230 nan 0.000 0.407 144 N N 0.813 119.532 118.700 0.031 0.000 2.386 144 N HA 0.159 4.900 4.740 0.002 0.000 0.291 144 N C 0.679 176.195 175.510 0.010 0.000 1.309 144 N CA -0.127 52.932 53.050 0.016 0.000 0.948 144 N CB 0.328 38.823 38.487 0.013 0.000 1.083 144 N HN 0.734 nan 8.380 nan 0.000 0.527 145 E N -0.075 120.128 120.200 0.004 0.000 2.000 145 E HA -0.009 4.342 4.350 0.002 0.000 0.199 145 E C 0.176 176.780 176.600 0.007 0.000 1.011 145 E CA 1.725 58.126 56.400 0.002 0.000 0.836 145 E CB -0.567 29.133 29.700 -0.000 0.000 0.778 145 E HN 0.711 nan 8.360 nan 0.000 0.462 146 A N 0.520 123.345 122.820 0.009 0.000 2.450 146 A HA 0.261 4.583 4.320 0.002 0.000 0.255 146 A C -0.651 176.942 177.584 0.016 0.000 1.096 146 A CA -0.191 51.853 52.037 0.012 0.000 0.778 146 A CB 0.009 19.016 19.000 0.011 0.000 1.031 146 A HN 0.198 nan 8.150 nan 0.000 0.494 147 L N 2.236 123.472 121.223 0.021 0.000 2.410 147 L HA 0.478 4.819 4.340 0.002 0.000 0.273 147 L C 0.674 177.560 176.870 0.027 0.000 1.152 147 L CA 0.987 55.842 54.840 0.026 0.000 0.855 147 L CB 0.815 42.892 42.059 0.031 0.000 1.129 147 L HN 0.679 nan 8.230 nan 0.000 0.463 148 T N 1.671 116.241 114.554 0.028 0.000 4.307 148 T HA 0.243 4.595 4.350 0.002 0.000 0.339 148 T C -0.472 174.243 174.700 0.026 0.000 0.801 148 T CA -0.651 61.464 62.100 0.024 0.000 0.962 148 T CB 0.542 69.422 68.868 0.019 0.000 1.110 148 T HN 0.233 nan 8.240 nan 0.000 0.466 149 V N 3.211 123.140 119.914 0.025 0.000 3.139 149 V HA 0.339 4.460 4.120 0.002 0.000 0.307 149 V C 1.501 177.607 176.094 0.020 0.000 1.095 149 V CA 0.272 62.587 62.300 0.024 0.000 1.160 149 V CB 0.982 32.815 31.823 0.016 0.000 1.003 149 V HN 0.868 nan 8.190 nan 0.000 0.489 150 V N -1.354 118.574 119.914 0.022 0.000 3.544 150 V HA 0.574 4.695 4.120 0.002 0.000 0.298 150 V C -0.136 175.966 176.094 0.013 0.000 1.580 150 V CA 0.130 62.441 62.300 0.019 0.000 1.122 150 V CB -0.374 31.464 31.823 0.026 0.000 0.951 150 V HN 0.942 nan 8.190 nan 0.000 0.448 151 E N -0.214 119.987 120.200 0.003 0.000 2.439 151 E HA 0.820 5.171 4.350 0.002 0.000 0.279 151 E C -1.086 175.486 176.600 -0.047 0.000 1.077 151 E CA -0.114 56.276 56.400 -0.016 0.000 0.849 151 E CB 2.219 31.917 29.700 -0.004 0.000 1.408 151 E HN 0.500 nan 8.360 nan 0.000 0.457 152 A N -0.047 122.732 122.820 -0.069 0.000 2.387 152 A HA 0.997 5.319 4.320 0.002 0.000 0.298 152 A C -0.339 177.161 177.584 -0.140 0.000 1.165 152 A CA 0.063 52.037 52.037 -0.104 0.000 0.814 152 A CB 1.766 20.708 19.000 -0.097 0.000 1.357 152 A HN 0.586 nan 8.150 nan 0.000 0.443 153 G N -1.645 107.041 108.800 -0.191 0.000 2.663 153 G HA2 0.537 4.498 3.960 0.002 0.000 0.299 153 G HA3 0.537 4.498 3.960 0.002 0.000 0.299 153 G C -0.146 174.585 174.900 -0.282 0.000 1.372 153 G CA 0.305 45.274 45.100 -0.219 0.000 0.781 153 G HN 0.838 nan 8.290 nan 0.000 0.491 154 T N -0.171 114.236 114.554 -0.245 0.000 3.290 154 T HA 0.298 4.649 4.350 0.002 0.000 0.434 154 T C -0.426 174.077 174.700 -0.327 0.000 1.097 154 T CA 0.659 62.593 62.100 -0.278 0.000 1.136 154 T CB -0.035 68.760 68.868 -0.122 0.000 1.322 154 T HN 0.186 nan 8.240 nan 0.000 0.506 155 F N 0.449 120.391 119.950 -0.014 0.000 2.538 155 F HA 0.426 4.953 4.527 0.000 0.000 0.325 155 F C 0.622 176.342 175.800 -0.133 0.000 1.066 155 F CA -1.578 56.434 58.000 0.020 0.000 0.946 155 F CB 0.887 39.990 39.000 0.171 0.000 1.199 155 F HN 0.441 nan 8.300 nan 0.000 0.473 156 E N 0.481 120.601 120.200 -0.134 0.000 2.414 156 E HA 0.331 4.683 4.350 0.002 0.000 0.263 156 E C -0.059 176.343 176.600 -0.331 0.000 1.000 156 E CA 0.302 56.474 56.400 -0.379 0.000 0.914 156 E CB 0.721 30.038 29.700 -0.638 0.000 0.948 156 E HN 0.680 nan 8.360 nan 0.000 0.444 157 A N 3.380 126.101 122.820 -0.166 0.000 2.469 157 A HA 0.221 4.542 4.320 0.002 0.000 0.245 157 A C -0.192 177.352 177.584 -0.068 0.000 1.221 157 A CA -0.163 51.828 52.037 -0.077 0.000 0.946 157 A CB 0.454 19.441 19.000 -0.022 0.000 1.049 157 A HN 0.294 nan 8.150 nan 0.000 0.529 158 V N -3.663 116.194 119.914 -0.095 0.000 2.962 158 V HA 0.986 5.108 4.120 0.002 0.000 0.313 158 V C 0.295 176.351 176.094 -0.065 0.000 1.099 158 V CA -0.232 62.035 62.300 -0.056 0.000 0.971 158 V CB 0.829 32.627 31.823 -0.041 0.000 1.028 158 V HN 1.291 nan 8.190 nan 0.000 0.430 159 G N 1.169 109.950 108.800 -0.031 0.000 2.288 159 G HA2 0.090 4.052 3.960 0.002 0.000 0.227 159 G HA3 0.090 4.052 3.960 0.002 0.000 0.227 159 G C -1.033 173.869 174.900 0.003 0.000 1.339 159 G CA -0.322 44.768 45.100 -0.017 0.000 1.057 159 G HN 0.948 nan 8.290 nan 0.000 0.470 160 E N 0.375 120.589 120.200 0.023 0.000 2.290 160 E HA 0.372 4.723 4.350 0.002 0.000 0.277 160 E C -0.253 176.375 176.600 0.047 0.000 1.035 160 E CA -0.446 55.969 56.400 0.025 0.000 0.873 160 E CB 0.445 30.166 29.700 0.035 0.000 1.029 160 E HN 0.250 nan 8.360 nan 0.000 0.419 161 I N 3.350 123.940 120.570 0.034 0.000 2.385 161 I HA 0.171 4.343 4.170 0.002 0.000 0.294 161 I C 0.045 176.195 176.117 0.054 0.000 0.988 161 I CA -0.202 61.125 61.300 0.045 0.000 1.265 161 I CB 1.070 39.090 38.000 0.034 0.000 1.388 161 I HN 0.417 nan 8.210 nan 0.000 0.480 162 S N 2.808 118.543 115.700 0.057 0.000 2.541 162 S HA 0.645 5.117 4.470 0.002 0.000 0.271 162 S C -0.379 174.244 174.600 0.039 0.000 1.133 162 S CA -0.943 57.290 58.200 0.054 0.000 0.876 162 S CB 1.694 64.930 63.200 0.060 0.000 1.105 162 S HN 0.613 nan 8.310 nan 0.000 0.470 163 T N 1.079 115.652 114.554 0.031 0.000 2.913 163 T HA 0.625 4.977 4.350 0.002 0.000 0.287 163 T C 0.136 174.842 174.700 0.010 0.000 1.008 163 T CA -0.915 61.197 62.100 0.019 0.000 1.067 163 T CB 0.592 69.470 68.868 0.017 0.000 0.996 163 T HN 0.919 nan 8.240 nan 0.000 0.513 164 L N 0.538 121.763 121.223 0.003 0.000 2.331 164 L HA 0.622 4.963 4.340 0.002 0.000 0.275 164 L C 0.472 177.336 176.870 -0.011 0.000 1.022 164 L CA -1.005 53.831 54.840 -0.007 0.000 0.812 164 L CB 1.549 43.600 42.059 -0.012 0.000 1.257 164 L HN 0.781 nan 8.230 nan 0.000 0.435 165 R N 0.510 121.000 120.500 -0.017 0.000 2.225 165 R HA 0.245 4.586 4.340 0.002 0.000 0.194 165 R C -0.448 175.840 176.300 -0.020 0.000 0.957 165 R CA 0.557 56.646 56.100 -0.017 0.000 1.042 165 R CB 0.781 31.070 30.300 -0.019 0.000 1.004 165 R HN 0.929 nan 8.270 nan 0.000 0.509 166 E N -0.146 120.038 120.200 -0.025 0.000 2.403 166 E HA 0.199 4.550 4.350 0.002 0.000 0.280 166 E C -1.292 175.289 176.600 -0.032 0.000 1.101 166 E CA -0.825 55.559 56.400 -0.026 0.000 0.856 166 E CB 0.832 30.517 29.700 -0.024 0.000 1.303 166 E HN -0.115 nan 8.360 nan 0.000 0.441 167 I N 0.383 120.936 120.570 -0.029 0.000 2.566 167 I HA 0.397 4.569 4.170 0.002 0.000 0.303 167 I C -0.038 176.062 176.117 -0.029 0.000 0.983 167 I CA -0.791 60.490 61.300 -0.031 0.000 1.235 167 I CB 0.447 38.431 38.000 -0.028 0.000 1.386 167 I HN 0.404 nan 8.210 nan 0.000 0.494 168 L N 2.566 123.772 121.223 -0.029 0.000 2.400 168 L HA 0.522 4.864 4.340 0.002 0.000 0.264 168 L C 1.664 178.530 176.870 -0.007 0.000 1.061 168 L CA -0.738 54.086 54.840 -0.027 0.000 0.799 168 L CB 1.263 43.294 42.059 -0.046 0.000 1.240 168 L HN 0.877 nan 8.230 nan 0.000 0.461 169 A N 0.333 123.149 122.820 -0.008 0.000 1.927 169 A HA -0.267 4.054 4.320 0.002 0.000 0.220 169 A C 1.692 179.294 177.584 0.029 0.000 1.185 169 A CA 2.210 54.249 52.037 0.005 0.000 0.639 169 A CB -0.604 18.396 19.000 -0.001 0.000 0.820 169 A HN 0.933 nan 8.150 nan 0.000 0.451 170 D N -1.428 118.996 120.400 0.041 0.000 2.133 170 D HA -0.028 4.613 4.640 0.002 0.000 0.192 170 D C 1.664 178.069 176.300 0.176 0.000 1.001 170 D CA 2.515 56.578 54.000 0.105 0.000 0.844 170 D CB -0.420 40.443 40.800 0.105 0.000 0.944 170 D HN 0.826 nan 8.370 nan 0.000 0.447 171 G N -1.840 107.024 108.800 0.107 0.000 2.176 171 G HA2 -0.276 3.685 3.960 0.002 0.000 0.232 171 G HA3 -0.276 3.685 3.960 0.002 0.000 0.232 171 G C 0.783 175.650 174.900 -0.056 0.000 0.986 171 G CA 0.448 45.563 45.100 0.025 0.000 0.643 171 G HN 0.492 nan 8.290 nan 0.000 0.522 172 H N -0.444 118.650 119.070 0.040 0.000 3.255 172 H HA 0.205 4.762 4.556 0.002 0.000 0.256 172 H C 1.132 176.493 175.328 0.055 0.000 1.049 172 H CA 0.207 56.306 56.048 0.085 0.000 1.202 172 H CB 1.020 30.902 29.762 0.200 0.000 1.497 172 H HN 0.337 nan 8.280 nan 0.000 0.503 173 R N 0.765 121.313 120.500 0.080 0.000 2.670 173 R HA 0.671 5.012 4.340 0.002 0.000 0.289 173 R C -0.897 175.348 176.300 -0.092 0.000 0.965 173 R CA -0.624 55.428 56.100 -0.081 0.000 0.899 173 R CB 2.650 32.820 30.300 -0.216 0.000 1.173 173 R HN 0.010 nan 8.270 nan 0.000 0.456 174 A N 2.427 125.176 122.820 -0.120 0.000 2.337 174 A HA 0.526 4.848 4.320 0.002 0.000 0.331 174 A C -1.018 176.507 177.584 -0.099 0.000 1.137 174 A CA -0.704 51.279 52.037 -0.091 0.000 0.807 174 A CB 1.052 20.010 19.000 -0.071 0.000 1.250 174 A HN 0.589 nan 8.150 nan 0.000 0.468 175 L N 2.586 123.765 121.223 -0.073 0.000 2.268 175 L HA 0.434 4.776 4.340 0.002 0.000 0.289 175 L C -0.588 176.254 176.870 -0.047 0.000 1.064 175 L CA 0.159 54.961 54.840 -0.064 0.000 0.824 175 L CB 0.702 42.729 42.059 -0.053 0.000 1.202 175 L HN 0.449 nan 8.230 nan 0.000 0.433 176 V N 4.750 124.637 119.914 -0.045 0.000 2.612 176 V HA 0.431 4.552 4.120 0.002 0.000 0.301 176 V C -0.253 175.833 176.094 -0.015 0.000 1.046 176 V CA -0.797 61.489 62.300 -0.024 0.000 0.946 176 V CB 1.835 33.647 31.823 -0.019 0.000 1.003 176 V HN 0.389 nan 8.190 nan 0.000 0.459 177 V N 4.290 124.203 119.914 -0.002 0.000 2.325 177 V HA 0.707 4.828 4.120 0.002 0.000 0.280 177 V C 0.826 176.934 176.094 0.024 0.000 1.016 177 V CA 0.193 62.494 62.300 0.002 0.000 0.818 177 V CB 0.694 32.512 31.823 -0.009 0.000 1.019 177 V HN 1.048 nan 8.190 nan 0.000 0.434 178 G N 5.167 113.993 108.800 0.043 0.000 2.332 178 G HA2 -0.084 3.877 3.960 0.002 0.000 0.311 178 G HA3 -0.084 3.877 3.960 0.002 0.000 0.311 178 G C 0.935 175.889 174.900 0.091 0.000 1.392 178 G CA 0.826 45.986 45.100 0.101 0.000 1.110 178 G HN 1.010 nan 8.290 nan 0.000 0.594 179 H N -1.357 117.718 119.070 0.009 0.000 2.384 179 H HA 0.278 4.836 4.556 0.003 0.000 0.300 179 H C 1.345 176.677 175.328 0.006 0.000 1.057 179 H CA 0.920 56.973 56.048 0.009 0.000 1.370 179 H CB -0.504 29.265 29.762 0.012 0.000 1.417 179 H HN 0.435 nan 8.280 nan 0.000 0.527 180 A N 2.145 124.520 122.820 -0.741 0.000 3.095 180 A HA 0.153 4.475 4.320 0.002 0.000 0.301 180 A C -0.505 176.944 177.584 -0.226 0.000 1.432 180 A CA -0.272 51.517 52.037 -0.412 0.000 1.140 180 A CB -0.543 18.183 19.000 -0.457 0.000 1.174 180 A HN 0.385 nan 8.150 nan 0.000 0.546 181 D N 0.871 121.193 120.400 -0.129 0.000 2.720 181 D HA -0.172 4.469 4.640 0.002 0.000 0.229 181 D C 0.214 176.467 176.300 -0.078 0.000 1.198 181 D CA 1.621 55.575 54.000 -0.076 0.000 0.639 181 D CB -0.338 40.427 40.800 -0.059 0.000 1.003 181 D HN 0.866 nan 8.370 nan 0.000 0.411 182 E N 0.990 121.141 120.200 -0.081 0.000 2.183 182 E HA 0.392 4.743 4.350 0.002 0.000 0.271 182 E C -0.715 175.870 176.600 -0.026 0.000 0.919 182 E CA -0.497 55.870 56.400 -0.056 0.000 0.781 182 E CB 1.342 31.004 29.700 -0.064 0.000 1.140 182 E HN 0.092 nan 8.360 nan 0.000 0.402 183 E N 3.462 123.645 120.200 -0.027 0.000 2.210 183 E HA 0.476 4.828 4.350 0.002 0.000 0.266 183 E C -0.755 175.825 176.600 -0.034 0.000 0.883 183 E CA -0.647 55.737 56.400 -0.028 0.000 0.761 183 E CB 2.134 31.814 29.700 -0.034 0.000 1.156 183 E HN 0.408 nan 8.360 nan 0.000 0.412 184 R N 0.968 121.444 120.500 -0.040 0.000 2.831 184 R HA 0.656 4.997 4.340 0.002 0.000 0.266 184 R C -1.365 174.882 176.300 -0.089 0.000 1.051 184 R CA -1.031 55.035 56.100 -0.057 0.000 0.943 184 R CB 1.859 32.137 30.300 -0.037 0.000 1.228 184 R HN 0.196 nan 8.270 nan 0.000 0.467 185 V N 2.292 122.126 119.914 -0.133 0.000 2.409 185 V HA 0.319 4.440 4.120 0.002 0.000 0.290 185 V C -0.524 175.405 176.094 -0.275 0.000 1.017 185 V CA -0.645 61.538 62.300 -0.195 0.000 0.841 185 V CB 1.768 33.461 31.823 -0.218 0.000 1.003 185 V HN 0.552 nan 8.190 nan 0.000 0.426 186 V N 1.244 121.000 119.914 -0.265 0.000 2.732 186 V HA 0.647 4.768 4.120 0.002 0.000 0.310 186 V C -0.370 175.467 176.094 -0.428 0.000 1.053 186 V CA -1.314 60.790 62.300 -0.326 0.000 0.957 186 V CB 1.351 33.053 31.823 -0.202 0.000 1.018 186 V HN 0.792 nan 8.190 nan 0.000 0.452 187 W N 1.994 122.949 121.300 -0.574 0.000 2.158 187 W HA 0.528 5.189 4.660 0.001 0.000 0.339 187 W C -0.071 176.024 176.519 -0.707 0.000 1.294 187 W CA -0.371 56.521 57.345 -0.755 0.000 1.231 187 W CB 0.385 28.978 29.460 -1.446 0.000 1.143 187 W HN 0.458 nan 8.180 nan 0.000 0.571 188 L N 3.470 124.639 121.223 -0.089 0.000 2.275 188 L HA 0.445 4.786 4.340 0.002 0.000 0.288 188 L C 0.576 177.445 176.870 -0.002 0.000 1.046 188 L CA -0.666 54.131 54.840 -0.072 0.000 0.805 188 L CB 0.823 42.861 42.059 -0.035 0.000 1.193 188 L HN 0.538 nan 8.230 nan 0.000 0.426 189 A N 2.207 124.984 122.820 -0.072 0.000 2.492 189 A HA 0.094 4.415 4.320 0.002 0.000 0.254 189 A C 0.886 178.419 177.584 -0.085 0.000 1.091 189 A CA -0.403 51.553 52.037 -0.135 0.000 0.768 189 A CB 0.051 18.700 19.000 -0.585 0.000 1.028 189 A HN 0.895 nan 8.150 nan 0.000 0.498 190 D N 2.463 122.868 120.400 0.009 0.000 2.248 190 D HA -0.181 4.461 4.640 0.002 0.000 0.191 190 D C -1.022 175.300 176.300 0.036 0.000 1.013 190 D CA 2.361 56.388 54.000 0.045 0.000 0.883 190 D CB -1.234 39.619 40.800 0.087 0.000 0.915 190 D HN 0.467 nan 8.370 nan 0.000 0.448 191 P HA -0.041 nan 4.420 nan 0.000 0.249 191 P C 0.326 177.643 177.300 0.028 0.000 1.227 191 P CA 0.792 63.941 63.100 0.081 0.000 0.753 191 P CB 0.035 31.841 31.700 0.177 0.000 0.966 192 L N -3.170 118.048 121.223 -0.009 0.000 3.128 192 L HA 0.181 4.522 4.340 0.002 0.000 0.277 192 L C 1.434 178.287 176.870 -0.028 0.000 1.171 192 L CA 0.533 55.364 54.840 -0.015 0.000 1.008 192 L CB -0.333 41.710 42.059 -0.027 0.000 1.442 192 L HN -0.103 nan 8.230 nan 0.000 0.584 193 I N -2.411 118.132 120.570 -0.045 0.000 4.070 193 I HA 0.495 4.666 4.170 0.002 0.000 0.328 193 I C 1.328 177.415 176.117 -0.049 0.000 1.298 193 I CA -0.640 60.620 61.300 -0.068 0.000 1.173 193 I CB -0.743 37.174 38.000 -0.138 0.000 1.051 193 I HN -0.060 nan 8.210 nan 0.000 0.409 194 A N 2.185 124.991 122.820 -0.023 0.000 2.630 194 A HA -0.132 4.190 4.320 0.002 0.000 0.231 194 A C 1.543 179.123 177.584 -0.008 0.000 1.023 194 A CA 0.647 52.681 52.037 -0.004 0.000 0.773 194 A CB 0.025 19.038 19.000 0.022 0.000 0.923 194 A HN 0.504 nan 8.150 nan 0.000 0.497 195 E N 1.401 121.599 120.200 -0.004 0.000 2.041 195 E HA -0.235 4.116 4.350 0.002 0.000 0.227 195 E C 0.343 176.942 176.600 -0.002 0.000 1.039 195 E CA 2.118 58.516 56.400 -0.004 0.000 0.904 195 E CB -0.420 29.281 29.700 0.002 0.000 0.808 195 E HN 0.944 nan 8.360 nan 0.000 0.510 196 D N 0.871 121.273 120.400 0.003 0.000 2.558 196 D HA 0.214 4.855 4.640 0.002 0.000 0.221 196 D C -0.278 176.025 176.300 0.006 0.000 1.143 196 D CA 0.141 54.143 54.000 0.004 0.000 1.010 196 D CB -0.443 40.360 40.800 0.005 0.000 1.068 196 D HN -0.000 nan 8.370 nan 0.000 0.511 197 L N 1.694 122.919 121.223 0.003 0.000 2.287 197 L HA 0.386 4.727 4.340 0.002 0.000 0.287 197 L C -2.003 174.869 176.870 0.003 0.000 1.022 197 L CA -2.162 52.681 54.840 0.005 0.000 0.814 197 L CB 1.613 43.673 42.059 0.003 0.000 1.217 197 L HN -0.046 nan 8.230 nan 0.000 0.420 198 P HA -0.089 nan 4.420 nan 0.000 0.266 198 P C 0.166 177.467 177.300 0.002 0.000 1.180 198 P CA 0.022 63.124 63.100 0.004 0.000 0.765 198 P CB 0.523 32.227 31.700 0.006 0.000 0.806 199 D N 2.018 122.419 120.400 0.001 0.000 2.157 199 D HA -0.223 4.419 4.640 0.002 0.000 0.191 199 D C 1.639 177.939 176.300 0.000 0.000 1.004 199 D CA 2.389 56.389 54.000 0.000 0.000 0.854 199 D CB -0.389 40.412 40.800 0.000 0.000 0.936 199 D HN 0.672 nan 8.370 nan 0.000 0.446 200 G N -0.892 107.909 108.800 0.002 0.000 2.541 200 G HA2 -0.185 3.777 3.960 0.002 0.000 0.201 200 G HA3 -0.185 3.777 3.960 0.002 0.000 0.201 200 G C 0.304 175.206 174.900 0.003 0.000 1.026 200 G CA -0.125 44.976 45.100 0.003 0.000 0.687 200 G HN 0.339 nan 8.290 nan 0.000 0.492 201 L N 0.452 121.677 121.223 0.002 0.000 0.588 201 L HA -0.113 4.229 4.340 0.002 0.000 0.356 201 L C -0.870 176.001 176.870 0.002 0.000 0.994 201 L CA 0.410 55.251 54.840 0.002 0.000 1.223 201 L CB -1.158 40.903 42.059 0.003 0.000 0.021 201 L HN 0.472 nan 8.230 nan 0.000 0.092 202 P HA 0.097 nan 4.420 nan 0.000 0.306 202 P C -0.707 176.595 177.300 0.003 0.000 1.301 202 P CA 0.073 63.175 63.100 0.002 0.000 0.744 202 P CB 0.335 32.036 31.700 0.002 0.000 1.400 203 E N -1.320 118.881 120.200 0.003 0.000 3.896 203 E HA 0.425 4.776 4.350 0.002 0.000 0.217 203 E C -0.329 176.272 176.600 0.003 0.000 1.150 203 E CA -0.209 56.193 56.400 0.003 0.000 1.338 203 E CB 0.109 29.811 29.700 0.003 0.000 1.242 203 E HN 0.408 nan 8.360 nan 0.000 0.435 204 A N 0.876 123.698 122.820 0.003 0.000 2.628 204 A HA 0.266 4.587 4.320 0.002 0.000 0.267 204 A C 0.750 178.335 177.584 0.003 0.000 1.159 204 A CA -0.232 51.806 52.037 0.003 0.000 0.972 204 A CB 0.392 19.394 19.000 0.002 0.000 1.211 204 A HN 0.365 nan 8.150 nan 0.000 0.576 205 L N 0.218 121.443 121.223 0.003 0.000 2.928 205 L HA 0.202 4.543 4.340 0.002 0.000 0.246 205 L C 0.394 177.267 176.870 0.004 0.000 1.239 205 L CA -0.324 54.518 54.840 0.004 0.000 1.035 205 L CB -0.280 41.781 42.059 0.004 0.000 1.360 205 L HN 0.508 nan 8.230 nan 0.000 0.529 206 N N 0.539 119.241 118.700 0.004 0.000 3.733 206 N HA -0.288 4.453 4.740 0.002 0.000 0.228 206 N C -0.092 175.422 175.510 0.006 0.000 0.875 206 N CA 1.133 54.186 53.050 0.005 0.000 0.959 206 N CB -0.211 38.279 38.487 0.005 0.000 0.790 206 N HN 0.167 nan 8.380 nan 0.000 0.647 207 D N 0.514 120.918 120.400 0.006 0.000 2.412 207 D HA 0.091 4.733 4.640 0.002 0.000 0.257 207 D C 0.658 176.963 176.300 0.008 0.000 1.217 207 D CA 0.378 54.383 54.000 0.007 0.000 0.897 207 D CB 0.296 41.101 40.800 0.008 0.000 1.132 207 D HN 0.407 nan 8.370 nan 0.000 0.493 208 D N 0.766 121.171 120.400 0.009 0.000 2.597 208 D HA -0.094 4.547 4.640 0.002 0.000 0.261 208 D C 1.324 177.631 176.300 0.011 0.000 1.023 208 D CA 1.728 55.733 54.000 0.009 0.000 0.927 208 D CB 0.329 41.134 40.800 0.008 0.000 1.168 208 D HN 0.552 nan 8.370 nan 0.000 0.491 209 T N -1.799 112.762 114.554 0.012 0.000 8.916 209 T HA -0.353 3.998 4.350 0.002 0.000 0.358 209 T C 0.567 175.277 174.700 0.017 0.000 1.831 209 T CA 1.293 63.401 62.100 0.015 0.000 2.710 209 T CB -1.880 66.997 68.868 0.016 0.000 2.731 209 T HN 0.329 nan 8.240 nan 0.000 1.221 210 R N 2.166 122.675 120.500 0.015 0.000 2.643 210 R HA 0.352 4.694 4.340 0.002 0.000 0.270 210 R C -2.171 174.140 176.300 0.018 0.000 1.061 210 R CA -1.162 54.947 56.100 0.016 0.000 1.107 210 R CB 0.012 30.320 30.300 0.013 0.000 0.999 210 R HN 0.281 nan 8.270 nan 0.000 0.460 211 P HA -0.070 nan 4.420 nan 0.000 0.258 211 P C -0.838 176.472 177.300 0.017 0.000 1.172 211 P CA 0.635 63.748 63.100 0.023 0.000 0.762 211 P CB 0.353 32.069 31.700 0.027 0.000 0.764 212 R N 2.106 122.616 120.500 0.016 0.000 3.006 212 R HA 0.623 4.964 4.340 0.002 0.000 0.235 212 R C -0.457 175.847 176.300 0.008 0.000 1.362 212 R CA -1.150 54.956 56.100 0.010 0.000 1.067 212 R CB 1.282 31.587 30.300 0.008 0.000 1.396 212 R HN 0.107 nan 8.270 nan 0.000 0.504 213 K N 0.372 120.774 120.400 0.003 0.000 2.087 213 K HA 0.252 4.574 4.320 0.002 0.000 0.255 213 K C -0.757 175.840 176.600 -0.004 0.000 0.988 213 K CA -0.869 55.417 56.287 -0.003 0.000 0.915 213 K CB 0.926 33.422 32.500 -0.007 0.000 1.043 213 K HN 0.318 nan 8.250 nan 0.000 0.457 214 L N 3.542 124.760 121.223 -0.009 0.000 2.360 214 L HA 0.212 4.553 4.340 0.002 0.000 0.276 214 L C 0.146 177.011 176.870 -0.008 0.000 1.121 214 L CA 0.662 55.497 54.840 -0.008 0.000 0.845 214 L CB 0.505 42.555 42.059 -0.014 0.000 1.143 214 L HN 0.554 nan 8.230 nan 0.000 0.452 215 R N 5.160 125.658 120.500 -0.004 0.000 2.532 215 R HA 0.394 4.735 4.340 0.002 0.000 0.295 215 R C -2.215 174.082 176.300 -0.005 0.000 0.968 215 R CA -1.877 54.220 56.100 -0.004 0.000 0.916 215 R CB 1.339 31.639 30.300 -0.001 0.000 1.124 215 R HN 0.359 nan 8.270 nan 0.000 0.463 216 P HA 0.065 nan 4.420 nan 0.000 0.258 216 P C 0.046 177.344 177.300 -0.004 0.000 1.563 216 P CA 0.603 63.699 63.100 -0.007 0.000 1.241 216 P CB 0.349 32.044 31.700 -0.009 0.000 1.811 217 G N 2.151 110.951 108.800 -0.001 0.000 4.197 217 G HA2 -0.093 3.868 3.960 0.002 0.000 0.197 217 G HA3 -0.093 3.868 3.960 0.002 0.000 0.197 217 G C -0.293 174.610 174.900 0.006 0.000 1.033 217 G CA -0.474 44.628 45.100 0.002 0.000 0.876 217 G HN 0.363 nan 8.290 nan 0.000 0.314 218 D N 1.567 121.971 120.400 0.006 0.000 2.461 218 D HA 0.400 5.041 4.640 0.002 0.000 0.231 218 D C 0.291 176.599 176.300 0.015 0.000 1.208 218 D CA 1.115 55.121 54.000 0.011 0.000 0.879 218 D CB 0.658 41.464 40.800 0.011 0.000 1.220 218 D HN 0.240 nan 8.370 nan 0.000 0.480 219 S N 0.628 116.340 115.700 0.020 0.000 2.462 219 S HA 0.537 5.009 4.470 0.002 0.000 0.294 219 S C -0.662 173.958 174.600 0.034 0.000 1.144 219 S CA -0.853 57.363 58.200 0.026 0.000 1.088 219 S CB 0.732 63.949 63.200 0.027 0.000 1.009 219 S HN 0.189 nan 8.310 nan 0.000 0.484 220 L N 2.549 123.797 121.223 0.040 0.000 2.334 220 L HA 0.580 4.921 4.340 0.002 0.000 0.273 220 L C -0.512 176.407 176.870 0.082 0.000 1.013 220 L CA -0.711 54.163 54.840 0.057 0.000 0.816 220 L CB 1.103 43.191 42.059 0.048 0.000 1.278 220 L HN 0.564 nan 8.230 nan 0.000 0.431 221 L N 3.942 125.234 121.223 0.114 0.000 2.281 221 L HA 0.729 5.070 4.340 0.002 0.000 0.285 221 L C -0.356 176.676 176.870 0.270 0.000 1.074 221 L CA -0.064 54.862 54.840 0.145 0.000 0.817 221 L CB 1.023 43.156 42.059 0.122 0.000 1.168 221 L HN 0.479 nan 8.230 nan 0.000 0.434 222 V N 1.655 121.719 119.914 0.250 0.000 3.102 222 V HA 0.690 4.812 4.120 0.002 0.000 0.312 222 V C -1.242 175.073 176.094 0.369 0.000 1.135 222 V CA -0.725 61.782 62.300 0.346 0.000 1.022 222 V CB 2.108 34.035 31.823 0.173 0.000 1.056 222 V HN 0.757 nan 8.190 nan 0.000 0.436 223 D N 1.713 122.411 120.400 0.497 0.000 2.432 223 D HA 0.347 4.989 4.640 0.002 0.000 0.265 223 D C 1.373 177.847 176.300 0.291 0.000 1.160 223 D CA 0.437 54.671 54.000 0.390 0.000 0.911 223 D CB 1.243 42.346 40.800 0.505 0.000 1.052 223 D HN 0.944 nan 8.370 nan 0.000 0.508 224 T N 0.490 115.160 114.554 0.193 0.000 2.737 224 T HA -0.227 4.125 4.350 0.002 0.000 0.269 224 T C 1.764 176.568 174.700 0.173 0.000 1.040 224 T CA 0.748 62.932 62.100 0.141 0.000 1.142 224 T CB -0.008 68.922 68.868 0.103 0.000 0.861 224 T HN 0.083 nan 8.240 nan 0.000 0.456 225 K N 1.606 122.143 120.400 0.228 0.000 2.103 225 K HA 0.157 4.478 4.320 0.002 0.000 0.207 225 K C 2.440 179.355 176.600 0.524 0.000 1.048 225 K CA 1.506 57.982 56.287 0.315 0.000 0.930 225 K CB -0.900 31.767 32.500 0.278 0.000 0.716 225 K HN 0.616 nan 8.250 nan 0.000 0.444 226 A N -1.012 122.131 122.820 0.538 0.000 1.972 226 A HA 0.388 4.710 4.320 0.002 0.000 0.219 226 A C 1.327 179.069 177.584 0.264 0.000 1.467 226 A CA 1.253 53.649 52.037 0.597 0.000 0.631 226 A CB -0.088 19.349 19.000 0.729 0.000 1.143 226 A HN 0.304 nan 8.150 nan 0.000 0.502 227 G N -2.381 106.649 108.800 0.385 0.000 4.398 227 G HA2 0.278 4.239 3.960 0.002 0.000 0.224 227 G HA3 0.278 4.239 3.960 0.002 0.000 0.224 227 G C -0.768 174.149 174.900 0.027 0.000 0.991 227 G CA -0.439 44.751 45.100 0.151 0.000 1.262 227 G HN 0.247 nan 8.290 nan 0.000 0.704 228 Y N 0.778 121.106 120.300 0.048 0.000 2.429 228 Y HA 0.703 5.254 4.550 0.002 0.000 0.342 228 Y C 0.736 176.465 175.900 -0.286 0.000 1.004 228 Y CA -0.219 57.733 58.100 -0.246 0.000 1.075 228 Y CB 2.133 40.151 38.460 -0.737 0.000 1.214 228 Y HN 0.314 nan 8.280 nan 0.000 0.455 229 A N 1.659 124.325 122.820 -0.256 0.000 2.259 229 A HA 0.616 4.938 4.320 0.002 0.000 0.278 229 A C -0.672 176.651 177.584 -0.434 0.000 1.107 229 A CA 0.254 52.193 52.037 -0.164 0.000 0.828 229 A CB 0.283 19.219 19.000 -0.107 0.000 1.111 229 A HN 0.840 nan 8.150 nan 0.000 0.498 230 F N -1.592 118.337 119.950 -0.036 0.000 2.532 230 F HA 0.205 4.735 4.527 0.004 0.000 0.372 230 F C 0.424 176.158 175.800 -0.110 0.000 0.806 230 F CA 0.766 58.676 58.000 -0.149 0.000 0.992 230 F CB 0.492 39.450 39.000 -0.071 0.000 0.990 230 F HN 0.783 nan 8.300 nan 0.000 0.632 231 E N -0.115 120.179 120.200 0.157 0.000 2.409 231 E HA 0.409 4.760 4.350 0.002 0.000 0.280 231 E C -1.269 175.379 176.600 0.078 0.000 1.079 231 E CA -0.968 55.497 56.400 0.108 0.000 0.840 231 E CB 1.982 31.762 29.700 0.133 0.000 1.309 231 E HN 0.001 nan 8.360 nan 0.000 0.447 232 R N 0.669 121.205 120.500 0.061 0.000 2.549 232 R HA 0.600 4.941 4.340 0.002 0.000 0.259 232 R C -0.529 175.798 176.300 0.045 0.000 1.095 232 R CA -0.596 55.531 56.100 0.045 0.000 1.148 232 R CB 0.809 31.131 30.300 0.036 0.000 1.181 232 R HN 0.501 nan 8.270 nan 0.000 0.571 233 I N 2.475 123.066 120.570 0.036 0.000 2.680 233 I HA 0.238 4.409 4.170 0.002 0.000 0.291 233 I C -2.338 173.794 176.117 0.025 0.000 1.244 233 I CA -2.184 59.135 61.300 0.032 0.000 1.042 233 I CB 1.963 39.983 38.000 0.034 0.000 1.277 233 I HN 0.598 nan 8.210 nan 0.000 0.423 234 P HA 0.240 nan 4.420 nan 0.000 0.265 234 P C -0.844 176.466 177.300 0.017 0.000 1.222 234 P CA -0.121 62.990 63.100 0.018 0.000 0.767 234 P CB 1.130 32.840 31.700 0.017 0.000 0.801 235 L N 5.010 126.243 121.223 0.016 0.000 2.341 235 L HA 0.505 4.846 4.340 0.002 0.000 0.267 235 L C -0.363 176.515 176.870 0.012 0.000 1.009 235 L CA -0.843 54.006 54.840 0.015 0.000 0.819 235 L CB 2.463 44.532 42.059 0.016 0.000 1.323 235 L HN 0.243 nan 8.230 nan 0.000 0.425 236 V N 1.715 121.636 119.914 0.011 0.000 2.383 236 V HA 0.611 4.732 4.120 0.002 0.000 0.261 236 V C -1.961 174.139 176.094 0.009 0.000 0.987 236 V CA -0.816 61.490 62.300 0.010 0.000 0.853 236 V CB -0.388 31.440 31.823 0.009 0.000 1.095 236 V HN 0.830 nan 8.190 nan 0.000 0.461 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.106 63.100 0.009 0.000 0.800 237 P CB 0.000 31.706 31.700 0.010 0.000 0.726