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 2dm9_1_B DATA FIRST_RESID 81 DATA SEQUENCE EIISSVLEEV KRRLETMSED EYFESVKALL KEAIKELNEK KVRVMSNEKT DATA SEQUENCE LGLIASRIEE IKSELGDVSI ELGETVDTMG GVIVETEDGR IRIDNTFEAR DATA SEQUENCE MERFEGEIRS TIAKVLFG 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.611 176.600 0.018 0.000 1.382 81 E CA 0.000 56.410 56.400 0.016 0.000 0.976 81 E CB 0.000 29.711 29.700 0.018 0.000 0.812 82 I N 4.130 124.712 120.570 0.020 0.000 2.315 82 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 82 I C 1.509 177.641 176.117 0.026 0.000 1.117 82 I CA 1.178 62.491 61.300 0.022 0.000 1.404 82 I CB -0.105 37.909 38.000 0.024 0.000 1.071 82 I HN 0.755 nan 8.210 nan 0.000 0.419 83 I N 0.039 120.628 120.570 0.031 0.000 2.202 83 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 83 I C 2.611 178.750 176.117 0.036 0.000 1.091 83 I CA 1.540 62.863 61.300 0.039 0.000 1.368 83 I CB -0.589 37.437 38.000 0.042 0.000 1.058 83 I HN 0.320 nan 8.210 nan 0.000 0.410 84 S N -0.391 115.326 115.700 0.029 0.000 2.382 84 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 84 S C 2.092 176.705 174.600 0.021 0.000 1.027 84 S CA 1.551 59.767 58.200 0.027 0.000 0.991 84 S CB -0.520 62.693 63.200 0.022 0.000 0.823 84 S HN 0.315 nan 8.310 nan 0.000 0.469 85 S N 1.070 116.781 115.700 0.017 0.000 2.368 85 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 85 S C 1.913 176.518 174.600 0.008 0.000 1.029 85 S CA 1.188 59.395 58.200 0.011 0.000 0.988 85 S CB -0.433 62.772 63.200 0.009 0.000 0.838 85 S HN 0.459 nan 8.310 nan 0.000 0.462 86 V N 1.915 121.836 119.914 0.011 0.000 2.548 86 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 86 V C 2.043 178.138 176.094 0.001 0.000 1.055 86 V CA 1.147 63.449 62.300 0.004 0.000 1.065 86 V CB -0.640 31.189 31.823 0.011 0.000 0.681 86 V HN 0.404 nan 8.190 nan 0.000 0.462 87 L N -0.258 120.975 121.223 0.017 0.000 2.201 87 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 87 L C 2.528 179.406 176.870 0.012 0.000 1.105 87 L CA 1.392 56.245 54.840 0.023 0.000 0.775 87 L CB -0.457 41.630 42.059 0.048 0.000 0.913 87 L HN 0.395 nan 8.230 nan 0.000 0.440 88 E N -0.260 119.945 120.200 0.009 0.000 2.110 88 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 88 E C 1.974 178.569 176.600 -0.008 0.000 0.988 88 E CA 1.144 57.546 56.400 0.004 0.000 0.804 88 E CB 0.089 29.792 29.700 0.004 0.000 0.745 88 E HN 0.318 nan 8.360 nan 0.000 0.458 89 E N 0.490 120.681 120.200 -0.015 0.000 2.107 89 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 89 E C 1.911 178.484 176.600 -0.045 0.000 0.982 89 E CA 0.714 57.098 56.400 -0.027 0.000 0.809 89 E CB -0.006 29.676 29.700 -0.030 0.000 0.756 89 E HN 0.020 nan 8.360 nan 0.000 0.459 90 V N 1.085 120.965 119.914 -0.057 0.000 2.343 90 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 90 V C 2.487 178.543 176.094 -0.065 0.000 1.051 90 V CA 2.141 64.379 62.300 -0.103 0.000 1.036 90 V CB -0.551 31.187 31.823 -0.142 0.000 0.654 90 V HN 0.299 nan 8.190 nan 0.000 0.451 91 K N -0.041 120.347 120.400 -0.020 0.000 2.032 91 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 91 K C 2.435 179.028 176.600 -0.012 0.000 1.048 91 K CA 1.559 57.846 56.287 0.000 0.000 0.927 91 K CB -0.134 32.373 32.500 0.012 0.000 0.712 91 K HN 0.345 nan 8.250 nan 0.000 0.441 92 R N 0.010 120.500 120.500 -0.017 0.000 2.081 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 92 R C 2.543 178.830 176.300 -0.021 0.000 1.131 92 R CA 1.560 57.650 56.100 -0.017 0.000 0.960 92 R CB -0.253 30.037 30.300 -0.017 0.000 0.856 92 R HN 0.204 nan 8.270 nan 0.000 0.436 93 R N 0.917 121.398 120.500 -0.032 0.000 2.092 93 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 93 R C 2.134 178.421 176.300 -0.022 0.000 1.119 93 R CA 1.072 57.152 56.100 -0.033 0.000 0.970 93 R CB -0.131 30.137 30.300 -0.054 0.000 0.864 93 R HN 0.178 nan 8.270 nan 0.000 0.440 94 L N 0.464 121.671 121.223 -0.026 0.000 2.275 94 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 94 L C 2.031 178.885 176.870 -0.028 0.000 1.119 94 L CA 0.997 55.824 54.840 -0.022 0.000 0.790 94 L CB -0.296 41.755 42.059 -0.014 0.000 0.919 94 L HN 0.275 nan 8.230 nan 0.000 0.443 95 E N -0.204 119.984 120.200 -0.020 0.000 2.160 95 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 95 E C 1.817 178.409 176.600 -0.014 0.000 0.991 95 E CA 1.879 58.268 56.400 -0.018 0.000 0.810 95 E CB 0.016 29.708 29.700 -0.012 0.000 0.742 95 E HN 0.575 nan 8.360 nan 0.000 0.466 96 T N -2.579 111.970 114.554 -0.008 0.000 3.044 96 T HA 0.201 4.551 4.350 -0.000 0.000 0.260 96 T C 0.702 175.407 174.700 0.009 0.000 1.019 96 T CA -0.383 61.716 62.100 -0.001 0.000 0.921 96 T CB 0.121 68.989 68.868 -0.000 0.000 1.053 96 T HN -0.084 nan 8.240 nan 0.000 0.533 97 M N 4.064 123.673 119.600 0.014 0.000 2.252 97 M HA 0.258 4.738 4.480 -0.000 0.000 0.348 97 M C 0.510 176.845 176.300 0.058 0.000 1.334 97 M CA -0.244 55.083 55.300 0.045 0.000 1.071 97 M CB 0.548 33.193 32.600 0.075 0.000 1.763 97 M HN 0.479 nan 8.290 nan 0.000 0.452 98 S N 2.862 118.605 115.700 0.072 0.000 2.589 98 S HA 0.035 4.505 4.470 -0.000 0.000 0.265 98 S C 0.755 175.431 174.600 0.126 0.000 1.342 98 S CA -0.323 57.922 58.200 0.076 0.000 1.005 98 S CB 1.031 64.269 63.200 0.065 0.000 0.909 98 S HN 0.899 nan 8.310 nan 0.000 0.555 99 E N 0.527 120.793 120.200 0.110 0.000 2.110 99 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 99 E C 1.057 177.774 176.600 0.196 0.000 0.988 99 E CA 1.571 58.063 56.400 0.153 0.000 0.804 99 E CB -0.077 29.667 29.700 0.075 0.000 0.745 99 E HN 0.722 nan 8.360 nan 0.000 0.458 100 D N -0.031 120.452 120.400 0.139 0.000 2.117 100 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 100 D C 1.752 178.156 176.300 0.174 0.000 0.982 100 D CA 0.925 55.016 54.000 0.151 0.000 0.828 100 D CB -0.178 40.679 40.800 0.094 0.000 0.967 100 D HN 0.282 nan 8.370 nan 0.000 0.464 101 E N -0.537 119.751 120.200 0.148 0.000 2.051 101 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 101 E C 2.115 178.819 176.600 0.175 0.000 0.991 101 E CA 0.659 57.137 56.400 0.131 0.000 0.799 101 E CB -0.218 29.546 29.700 0.107 0.000 0.748 101 E HN 0.371 nan 8.360 nan 0.000 0.449 102 Y N -0.407 119.968 120.300 0.125 0.000 2.224 102 Y HA -0.254 4.296 4.550 -0.000 0.000 0.289 102 Y C 1.921 177.940 175.900 0.197 0.000 1.146 102 Y CA 1.599 59.794 58.100 0.159 0.000 1.182 102 Y CB -0.169 38.387 38.460 0.160 0.000 0.983 102 Y HN 0.162 nan 8.280 nan 0.000 0.524 103 F N 1.231 121.150 119.950 -0.052 0.000 2.293 103 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 103 F C 2.088 177.814 175.800 -0.125 0.000 1.086 103 F CA 1.318 59.241 58.000 -0.128 0.000 1.375 103 F CB -0.248 38.742 39.000 -0.018 0.000 1.045 103 F HN 0.063 nan 8.300 nan 0.000 0.516 104 E N -0.519 119.640 120.200 -0.068 0.000 2.110 104 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 104 E C 2.471 178.963 176.600 -0.180 0.000 0.988 104 E CA 1.217 57.541 56.400 -0.127 0.000 0.804 104 E CB -0.835 28.849 29.700 -0.026 0.000 0.745 104 E HN 0.375 nan 8.360 nan 0.000 0.458 105 S N 0.351 115.950 115.700 -0.168 0.000 2.356 105 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 105 S C 2.202 176.647 174.600 -0.258 0.000 1.032 105 S CA 1.305 59.423 58.200 -0.138 0.000 1.005 105 S CB -0.197 62.995 63.200 -0.012 0.000 0.867 105 S HN 0.062 nan 8.310 nan 0.000 0.449 106 V N 2.134 121.761 119.914 -0.479 0.000 2.255 106 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 106 V C 2.614 178.463 176.094 -0.408 0.000 1.051 106 V CA 2.229 64.251 62.300 -0.463 0.000 1.018 106 V CB -0.693 30.836 31.823 -0.489 0.000 0.641 106 V HN 0.495 nan 8.190 nan 0.000 0.445 107 K N -0.043 120.023 120.400 -0.556 0.000 2.057 107 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 107 K C 2.298 178.762 176.600 -0.227 0.000 1.049 107 K CA 1.491 57.524 56.287 -0.424 0.000 0.931 107 K CB -0.416 31.810 32.500 -0.456 0.000 0.714 107 K HN 0.491 nan 8.250 nan 0.000 0.440 108 A N 1.309 124.019 122.820 -0.184 0.000 1.898 108 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 108 A C 2.074 179.617 177.584 -0.068 0.000 1.181 108 A CA 1.207 53.185 52.037 -0.099 0.000 0.620 108 A CB -0.513 18.447 19.000 -0.068 0.000 0.819 108 A HN 0.151 nan 8.150 nan 0.000 0.442 109 L N -0.861 120.317 121.223 -0.075 0.000 2.179 109 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 109 L C 2.456 179.291 176.870 -0.058 0.000 1.096 109 L CA 0.418 55.234 54.840 -0.040 0.000 0.779 109 L CB -0.464 41.578 42.059 -0.027 0.000 0.922 109 L HN 0.341 nan 8.230 nan 0.000 0.443 110 L N 0.176 121.343 121.223 -0.094 0.000 2.027 110 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 110 L C 2.779 179.614 176.870 -0.058 0.000 1.074 110 L CA 1.369 56.162 54.840 -0.079 0.000 0.745 110 L CB -0.420 41.577 42.059 -0.103 0.000 0.898 110 L HN 0.262 nan 8.230 nan 0.000 0.433 111 K N 0.409 120.769 120.400 -0.066 0.000 2.032 111 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 111 K C 2.027 178.610 176.600 -0.028 0.000 1.048 111 K CA 1.993 58.251 56.287 -0.047 0.000 0.927 111 K CB -0.073 32.395 32.500 -0.053 0.000 0.712 111 K HN 0.280 nan 8.250 nan 0.000 0.441 112 E N -0.251 119.936 120.200 -0.022 0.000 2.051 112 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 112 E C 1.809 178.405 176.600 -0.007 0.000 0.991 112 E CA 1.166 57.563 56.400 -0.006 0.000 0.799 112 E CB -0.149 29.557 29.700 0.011 0.000 0.748 112 E HN 0.447 nan 8.360 nan 0.000 0.449 113 A N 0.909 123.721 122.820 -0.013 0.000 1.898 113 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 113 A C 2.165 179.741 177.584 -0.014 0.000 1.181 113 A CA 1.166 53.195 52.037 -0.014 0.000 0.620 113 A CB -0.553 18.435 19.000 -0.019 0.000 0.819 113 A HN 0.331 nan 8.150 nan 0.000 0.442 114 I N -0.660 119.899 120.570 -0.018 0.000 2.394 114 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 114 I C 2.516 178.625 176.117 -0.012 0.000 1.136 114 I CA 1.694 62.984 61.300 -0.015 0.000 1.425 114 I CB -0.180 37.809 38.000 -0.018 0.000 1.079 114 I HN 0.377 nan 8.210 nan 0.000 0.425 115 K N 1.114 121.507 120.400 -0.012 0.000 2.057 115 K HA -0.253 4.066 4.320 -0.000 0.000 0.206 115 K C 2.084 178.680 176.600 -0.007 0.000 1.050 115 K CA 1.698 57.980 56.287 -0.008 0.000 0.935 115 K CB -0.003 32.493 32.500 -0.007 0.000 0.715 115 K HN 0.237 nan 8.250 nan 0.000 0.439 116 E N 0.425 120.621 120.200 -0.007 0.000 2.072 116 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 116 E C 1.932 178.527 176.600 -0.007 0.000 0.985 116 E CA 0.864 57.260 56.400 -0.007 0.000 0.801 116 E CB 0.018 29.713 29.700 -0.007 0.000 0.750 116 E HN 0.305 nan 8.360 nan 0.000 0.452 117 L N 0.493 121.711 121.223 -0.008 0.000 2.217 117 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 117 L C 0.942 177.808 176.870 -0.007 0.000 1.107 117 L CA 0.506 55.341 54.840 -0.008 0.000 0.783 117 L CB -0.397 41.657 42.059 -0.009 0.000 0.919 117 L HN 0.275 nan 8.230 nan 0.000 0.442 118 N N 1.265 119.961 118.700 -0.006 0.000 2.714 118 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 118 N C -0.478 175.029 175.510 -0.005 0.000 1.014 118 N CA 0.680 53.727 53.050 -0.005 0.000 0.735 118 N CB -0.591 37.893 38.487 -0.005 0.000 0.924 118 N HN 0.469 nan 8.380 nan 0.000 0.540 119 E N -0.787 119.410 120.200 -0.005 0.000 2.336 119 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 119 E C 0.467 177.064 176.600 -0.004 0.000 0.906 119 E CA -0.840 55.557 56.400 -0.004 0.000 0.781 119 E CB 1.117 30.815 29.700 -0.004 0.000 1.261 119 E HN 0.027 nan 8.360 nan 0.000 0.436 120 K N 0.751 121.149 120.400 -0.003 0.000 2.067 120 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 120 K C 0.210 176.809 176.600 -0.002 0.000 1.048 120 K CA 1.088 57.373 56.287 -0.002 0.000 0.954 120 K CB 0.136 32.635 32.500 -0.001 0.000 0.737 120 K HN 0.165 nan 8.250 nan 0.000 0.444 121 K N 1.279 121.678 120.400 -0.001 0.000 2.211 121 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 121 K C -0.683 175.916 176.600 -0.002 0.000 1.024 121 K CA -0.662 55.625 56.287 -0.001 0.000 0.887 121 K CB 1.889 34.389 32.500 -0.000 0.000 1.084 121 K HN -0.058 nan 8.250 nan 0.000 0.463 122 V N -0.320 119.593 119.914 -0.002 0.000 3.130 122 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 122 V C -0.897 175.196 176.094 -0.002 0.000 1.158 122 V CA -1.286 61.012 62.300 -0.003 0.000 1.029 122 V CB 2.007 33.826 31.823 -0.006 0.000 1.057 122 V HN 0.829 nan 8.190 nan 0.000 0.436 123 R N 1.140 121.639 120.500 -0.003 0.000 2.514 123 R HA 0.842 5.181 4.340 -0.000 0.000 0.301 123 R C -1.826 174.472 176.300 -0.004 0.000 0.962 123 R CA -0.513 55.586 56.100 -0.002 0.000 0.882 123 R CB 2.129 32.428 30.300 -0.001 0.000 1.143 123 R HN 0.768 nan 8.270 nan 0.000 0.452 124 V N 5.681 125.594 119.914 -0.002 0.000 2.487 124 V HA 0.460 4.579 4.120 -0.000 0.000 0.298 124 V C -0.298 175.794 176.094 -0.002 0.000 1.028 124 V CA -0.702 61.595 62.300 -0.005 0.000 0.860 124 V CB 1.744 33.566 31.823 -0.002 0.000 0.991 124 V HN 0.816 nan 8.190 nan 0.000 0.427 125 M N 3.519 123.115 119.600 -0.008 0.000 2.456 125 M HA 0.764 5.244 4.480 -0.000 0.000 0.324 125 M C -0.195 176.097 176.300 -0.013 0.000 1.124 125 M CA 0.018 55.314 55.300 -0.007 0.000 0.959 125 M CB 2.213 34.808 32.600 -0.007 0.000 1.692 125 M HN 0.736 nan 8.290 nan 0.000 0.444 126 S N 0.550 116.246 115.700 -0.006 0.000 2.694 126 S HA 0.452 4.922 4.470 -0.000 0.000 0.273 126 S C -1.780 172.821 174.600 0.002 0.000 1.180 126 S CA -0.959 57.235 58.200 -0.010 0.000 0.864 126 S CB 0.806 64.004 63.200 -0.003 0.000 1.198 126 S HN 0.892 nan 8.310 nan 0.000 0.499 127 N N 1.518 120.220 118.700 0.004 0.000 2.371 127 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 127 N C 0.835 176.358 175.510 0.021 0.000 1.287 127 N CA -0.091 52.965 53.050 0.009 0.000 0.911 127 N CB 0.130 38.618 38.487 0.002 0.000 1.142 127 N HN 0.653 nan 8.380 nan 0.000 0.451 128 E N 0.264 120.473 120.200 0.015 0.000 2.118 128 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 128 E C 1.237 177.855 176.600 0.029 0.000 0.992 128 E CA 1.361 57.772 56.400 0.018 0.000 0.804 128 E CB -0.064 29.642 29.700 0.010 0.000 0.741 128 E HN 0.690 nan 8.360 nan 0.000 0.458 129 K N 0.031 120.448 120.400 0.028 0.000 2.026 129 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 129 K C 2.099 178.760 176.600 0.101 0.000 1.048 129 K CA 2.180 58.491 56.287 0.040 0.000 0.929 129 K CB -0.558 31.943 32.500 0.002 0.000 0.713 129 K HN 0.019 nan 8.250 nan 0.000 0.439 130 T N 1.334 115.971 114.554 0.138 0.000 2.737 130 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 130 T C 1.678 176.464 174.700 0.144 0.000 1.038 130 T CA 1.439 63.673 62.100 0.223 0.000 1.144 130 T CB -0.198 68.798 68.868 0.212 0.000 0.866 130 T HN 0.117 nan 8.240 nan 0.000 0.434 131 L N 0.756 122.031 121.223 0.086 0.000 2.083 131 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 131 L C 3.002 179.908 176.870 0.059 0.000 1.083 131 L CA 1.418 56.295 54.840 0.062 0.000 0.752 131 L CB -1.173 40.908 42.059 0.038 0.000 0.899 131 L HN 0.372 nan 8.230 nan 0.000 0.433 132 G N 0.302 109.134 108.800 0.053 0.000 2.418 132 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 132 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 132 G C 1.656 176.573 174.900 0.028 0.000 1.158 132 G CA 0.516 45.636 45.100 0.034 0.000 0.771 132 G HN 0.226 nan 8.290 nan 0.000 0.545 133 L N 0.008 121.267 121.223 0.059 0.000 2.093 133 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 133 L C 2.844 179.734 176.870 0.033 0.000 1.085 133 L CA 0.582 55.429 54.840 0.012 0.000 0.755 133 L CB -0.286 41.844 42.059 0.119 0.000 0.904 133 L HN 0.201 nan 8.230 nan 0.000 0.435 134 I N -0.274 120.392 120.570 0.159 0.000 2.226 134 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 134 I C 2.770 178.943 176.117 0.094 0.000 1.100 134 I CA 1.148 62.565 61.300 0.194 0.000 1.374 134 I CB -0.413 37.672 38.000 0.142 0.000 1.057 134 I HN 0.203 nan 8.210 nan 0.000 0.413 135 A N 0.691 123.541 122.820 0.050 0.000 1.902 135 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 135 A C 2.485 180.070 177.584 0.002 0.000 1.181 135 A CA 2.191 54.243 52.037 0.025 0.000 0.623 135 A CB -0.776 18.234 19.000 0.017 0.000 0.818 135 A HN 0.519 nan 8.150 nan 0.000 0.443 136 S N -0.761 114.923 115.700 -0.026 0.000 2.436 136 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 136 S C 1.453 176.003 174.600 -0.083 0.000 1.014 136 S CA 0.712 58.878 58.200 -0.056 0.000 0.950 136 S CB -0.171 62.984 63.200 -0.075 0.000 0.784 136 S HN 0.560 nan 8.310 nan 0.000 0.504 137 R N -0.093 120.339 120.500 -0.114 0.000 2.633 137 R HA 0.406 4.746 4.340 -0.000 0.000 0.348 137 R C 0.784 177.122 176.300 0.063 0.000 1.100 137 R CA -0.189 55.835 56.100 -0.127 0.000 1.068 137 R CB -0.067 29.909 30.300 -0.540 0.000 1.351 137 R HN 0.285 nan 8.270 nan 0.000 0.575 138 I N 1.792 122.397 120.570 0.057 0.000 2.264 138 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 138 I C 1.859 178.019 176.117 0.072 0.000 1.111 138 I CA 1.803 63.150 61.300 0.079 0.000 1.382 138 I CB 0.159 38.187 38.000 0.047 0.000 1.060 138 I HN 0.142 nan 8.210 nan 0.000 0.418 139 E N 0.132 120.362 120.200 0.050 0.000 2.072 139 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 139 E C 2.074 178.710 176.600 0.061 0.000 0.985 139 E CA 1.367 57.792 56.400 0.042 0.000 0.801 139 E CB -0.413 29.302 29.700 0.025 0.000 0.750 139 E HN 0.684 nan 8.360 nan 0.000 0.452 140 E N 0.818 121.072 120.200 0.090 0.000 2.110 140 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 140 E C 2.241 178.924 176.600 0.138 0.000 0.988 140 E CA 0.634 57.112 56.400 0.131 0.000 0.804 140 E CB -0.056 29.766 29.700 0.204 0.000 0.745 140 E HN 0.188 nan 8.360 nan 0.000 0.458 141 I N 0.894 121.563 120.570 0.165 0.000 2.163 141 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 141 I C 2.436 178.577 176.117 0.039 0.000 1.085 141 I CA 1.387 62.738 61.300 0.085 0.000 1.347 141 I CB -0.185 37.874 38.000 0.099 0.000 1.044 141 I HN 0.058 nan 8.210 nan 0.000 0.408 142 K N 0.242 120.668 120.400 0.044 0.000 2.148 142 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 142 K C 2.259 178.872 176.600 0.020 0.000 1.050 142 K CA 1.352 57.654 56.287 0.025 0.000 0.942 142 K CB -0.125 32.390 32.500 0.025 0.000 0.724 142 K HN 0.182 nan 8.250 nan 0.000 0.446 143 S N 1.223 116.940 115.700 0.028 0.000 2.368 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 143 S C 1.694 176.303 174.600 0.014 0.000 1.030 143 S CA 1.327 59.541 58.200 0.023 0.000 0.999 143 S CB -0.070 63.148 63.200 0.031 0.000 0.844 143 S HN 0.356 nan 8.310 nan 0.000 0.459 144 E N 0.044 120.250 120.200 0.011 0.000 2.127 144 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 144 E C 1.445 178.038 176.600 -0.012 0.000 0.964 144 E CA 0.474 56.872 56.400 -0.003 0.000 0.832 144 E CB -0.030 29.661 29.700 -0.015 0.000 0.790 144 E HN 0.242 nan 8.360 nan 0.000 0.465 145 L N -0.235 120.980 121.223 -0.014 0.000 2.509 145 L HA 0.176 4.516 4.340 -0.000 0.000 0.222 145 L C 1.116 177.981 176.870 -0.009 0.000 1.123 145 L CA 0.987 55.816 54.840 -0.018 0.000 0.856 145 L CB -0.071 41.973 42.059 -0.025 0.000 0.985 145 L HN 0.210 nan 8.230 nan 0.000 0.456 146 G N -0.322 108.477 108.800 -0.002 0.000 2.545 146 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 146 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 146 G C -0.372 174.529 174.900 0.002 0.000 1.314 146 G CA -0.125 44.975 45.100 0.000 0.000 0.906 146 G HN 0.163 nan 8.290 nan 0.000 0.563 147 D N 0.788 121.189 120.400 0.002 0.000 2.608 147 D HA 0.416 5.055 4.640 -0.000 0.000 0.224 147 D C 1.010 177.312 176.300 0.002 0.000 1.123 147 D CA 0.581 54.583 54.000 0.003 0.000 1.030 147 D CB -0.232 40.570 40.800 0.003 0.000 1.093 147 D HN 1.098 nan 8.370 nan 0.000 0.497 148 V N 0.165 120.081 119.914 0.003 0.000 2.713 148 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 148 V C -0.021 176.075 176.094 0.005 0.000 1.052 148 V CA -0.932 61.369 62.300 0.001 0.000 0.967 148 V CB 1.789 33.611 31.823 -0.002 0.000 1.019 148 V HN 0.259 nan 8.190 nan 0.000 0.459 149 S N 4.031 119.734 115.700 0.004 0.000 2.640 149 S HA 0.678 5.148 4.470 -0.000 0.000 0.320 149 S C -0.809 173.794 174.600 0.005 0.000 1.097 149 S CA -0.644 57.560 58.200 0.006 0.000 1.092 149 S CB 0.199 63.402 63.200 0.004 0.000 0.988 149 S HN 0.717 nan 8.310 nan 0.000 0.470 150 I N 3.721 124.296 120.570 0.009 0.000 2.377 150 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 150 I C 0.180 176.303 176.117 0.011 0.000 0.987 150 I CA -0.458 60.848 61.300 0.009 0.000 1.185 150 I CB 1.707 39.716 38.000 0.014 0.000 1.341 150 I HN 0.663 nan 8.210 nan 0.000 0.455 151 E N 6.663 126.867 120.200 0.008 0.000 2.171 151 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 151 E C -1.146 175.459 176.600 0.009 0.000 0.916 151 E CA -0.759 55.646 56.400 0.008 0.000 0.774 151 E CB 1.403 31.106 29.700 0.005 0.000 1.128 151 E HN 0.489 nan 8.360 nan 0.000 0.403 152 L N 3.322 124.552 121.223 0.011 0.000 2.426 152 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 152 L C 0.901 177.775 176.870 0.008 0.000 1.169 152 L CA -0.114 54.733 54.840 0.012 0.000 0.836 152 L CB 0.668 42.735 42.059 0.015 0.000 1.112 152 L HN 0.661 nan 8.230 nan 0.000 0.465 153 G N 2.032 110.836 108.800 0.006 0.000 2.971 153 G HA2 0.355 4.314 3.960 -0.000 0.000 0.235 153 G HA3 0.355 4.314 3.960 -0.000 0.000 0.235 153 G C -0.640 174.263 174.900 0.004 0.000 1.351 153 G CA -0.603 44.499 45.100 0.004 0.000 1.039 153 G HN 0.592 nan 8.290 nan 0.000 0.563 154 E N 0.186 120.387 120.200 0.002 0.000 2.404 154 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 154 E C 0.359 176.960 176.600 0.003 0.000 1.074 154 E CA 0.115 56.517 56.400 0.003 0.000 0.917 154 E CB 0.582 30.283 29.700 0.001 0.000 0.965 154 E HN 0.519 nan 8.360 nan 0.000 0.433 155 T N -1.530 113.026 114.554 0.004 0.000 2.899 155 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 155 T C 0.232 174.933 174.700 0.001 0.000 1.033 155 T CA -0.973 61.129 62.100 0.004 0.000 1.084 155 T CB 0.818 69.689 68.868 0.005 0.000 0.979 155 T HN 0.284 nan 8.240 nan 0.000 0.532 156 V N -1.273 118.641 119.914 -0.001 0.000 3.001 156 V HA 0.597 4.717 4.120 -0.000 0.000 0.314 156 V C -0.641 175.452 176.094 -0.001 0.000 1.099 156 V CA -1.286 61.013 62.300 -0.002 0.000 0.989 156 V CB 1.918 33.738 31.823 -0.005 0.000 1.040 156 V HN 0.850 nan 8.190 nan 0.000 0.434 157 D N 2.156 122.557 120.400 0.002 0.000 2.435 157 D HA 0.455 5.095 4.640 -0.000 0.000 0.230 157 D C -0.177 176.127 176.300 0.007 0.000 1.215 157 D CA 0.713 54.716 54.000 0.005 0.000 0.947 157 D CB 0.205 41.009 40.800 0.007 0.000 1.048 157 D HN 0.991 nan 8.370 nan 0.000 0.512 158 T N 2.465 117.021 114.554 0.003 0.000 2.903 158 T HA 0.198 4.548 4.350 -0.000 0.000 0.299 158 T C 1.100 175.809 174.700 0.016 0.000 1.093 158 T CA -0.663 61.440 62.100 0.005 0.000 1.002 158 T CB 1.351 70.203 68.868 -0.028 0.000 1.127 158 T HN 0.321 nan 8.240 nan 0.000 0.488 159 M N 2.041 121.677 119.600 0.061 0.000 2.213 159 M HA 0.210 4.690 4.480 -0.000 0.000 0.263 159 M C 0.914 177.288 176.300 0.124 0.000 1.062 159 M CA 1.971 57.347 55.300 0.127 0.000 1.105 159 M CB -0.323 32.430 32.600 0.254 0.000 1.385 159 M HN 0.906 nan 8.290 nan 0.000 0.417 160 G N -2.030 106.723 108.800 -0.079 0.000 2.343 160 G HA2 0.402 4.362 3.960 -0.000 0.000 0.289 160 G HA3 0.402 4.362 3.960 -0.000 0.000 0.289 160 G C -0.465 173.796 174.900 -1.065 0.000 1.295 160 G CA -0.486 44.392 45.100 -0.371 0.000 0.869 160 G HN 0.719 nan 8.290 nan 0.000 0.522 161 G N -2.310 105.861 108.800 -1.049 0.000 2.681 161 G HA2 0.474 4.434 3.960 -0.000 0.000 0.220 161 G HA3 0.474 4.434 3.960 -0.000 0.000 0.220 161 G C 0.068 174.793 174.900 -0.292 0.000 1.353 161 G CA 0.734 45.410 45.100 -0.706 0.000 0.872 161 G HN 2.431 nan 8.290 nan 0.000 0.557 162 V N -2.924 116.879 119.914 -0.186 0.000 2.971 162 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 162 V C 0.095 176.148 176.094 -0.069 0.000 1.130 162 V CA -1.243 60.996 62.300 -0.101 0.000 0.964 162 V CB 1.951 33.725 31.823 -0.082 0.000 1.029 162 V HN 1.119 nan 8.190 nan 0.000 0.427 163 I N 2.888 123.430 120.570 -0.047 0.000 2.354 163 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 163 I C -0.748 175.354 176.117 -0.024 0.000 0.989 163 I CA -0.895 60.387 61.300 -0.031 0.000 1.188 163 I CB 1.949 39.935 38.000 -0.023 0.000 1.342 163 I HN 0.471 nan 8.210 nan 0.000 0.457 164 V N 5.932 125.833 119.914 -0.021 0.000 2.487 164 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 164 V C -0.281 175.805 176.094 -0.013 0.000 1.028 164 V CA -0.629 61.661 62.300 -0.017 0.000 0.860 164 V CB 1.887 33.698 31.823 -0.020 0.000 0.991 164 V HN 0.698 nan 8.190 nan 0.000 0.427 165 E N 1.472 121.666 120.200 -0.010 0.000 2.277 165 E HA 0.536 4.886 4.350 -0.000 0.000 0.266 165 E C -0.387 176.209 176.600 -0.007 0.000 0.901 165 E CA -0.673 55.722 56.400 -0.008 0.000 0.782 165 E CB 2.395 32.091 29.700 -0.007 0.000 1.228 165 E HN 0.847 nan 8.360 nan 0.000 0.424 166 T N -1.303 113.247 114.554 -0.006 0.000 2.856 166 T HA -0.008 4.341 4.350 -0.000 0.000 0.306 166 T C 1.115 175.812 174.700 -0.004 0.000 1.062 166 T CA -0.276 61.822 62.100 -0.005 0.000 1.083 166 T CB 1.152 70.018 68.868 -0.005 0.000 0.984 166 T HN 0.693 nan 8.240 nan 0.000 0.542 167 E N 0.799 120.997 120.200 -0.003 0.000 2.118 167 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 167 E C 1.457 178.056 176.600 -0.002 0.000 0.992 167 E CA 1.739 58.138 56.400 -0.002 0.000 0.804 167 E CB -0.170 29.529 29.700 -0.001 0.000 0.741 167 E HN 0.871 nan 8.360 nan 0.000 0.458 168 D N -1.342 119.057 120.400 -0.002 0.000 2.363 168 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 168 D C 1.368 177.667 176.300 -0.002 0.000 0.994 168 D CA 0.941 54.940 54.000 -0.002 0.000 0.890 168 D CB -0.001 40.798 40.800 -0.002 0.000 0.906 168 D HN 0.360 nan 8.370 nan 0.000 0.530 169 G N 0.896 109.694 108.800 -0.003 0.000 2.176 169 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.253 169 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.253 169 G C 1.088 175.986 174.900 -0.004 0.000 0.979 169 G CA 0.404 45.502 45.100 -0.003 0.000 0.641 169 G HN 0.499 nan 8.290 nan 0.000 0.530 170 R N -0.082 120.415 120.500 -0.004 0.000 2.073 170 R HA 0.176 4.516 4.340 -0.000 0.000 0.234 170 R C 0.826 177.122 176.300 -0.005 0.000 1.134 170 R CA 1.426 57.524 56.100 -0.004 0.000 0.952 170 R CB -0.117 30.181 30.300 -0.004 0.000 0.850 170 R HN 0.506 nan 8.270 nan 0.000 0.433 171 I N 0.691 121.257 120.570 -0.006 0.000 2.465 171 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 171 I C -0.470 175.643 176.117 -0.008 0.000 1.014 171 I CA -0.811 60.485 61.300 -0.007 0.000 1.093 171 I CB 2.053 40.049 38.000 -0.007 0.000 1.267 171 I HN 0.039 nan 8.210 nan 0.000 0.431 172 R N 6.668 127.163 120.500 -0.009 0.000 2.532 172 R HA 0.590 4.930 4.340 -0.000 0.000 0.297 172 R C -1.664 174.629 176.300 -0.012 0.000 0.984 172 R CA -0.639 55.455 56.100 -0.010 0.000 0.884 172 R CB 1.532 31.827 30.300 -0.009 0.000 1.182 172 R HN 0.504 nan 8.270 nan 0.000 0.442 173 I N 3.564 124.126 120.570 -0.013 0.000 2.339 173 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 173 I C -0.311 175.797 176.117 -0.015 0.000 0.994 173 I CA -0.554 60.737 61.300 -0.014 0.000 1.191 173 I CB 1.402 39.393 38.000 -0.014 0.000 1.343 173 I HN 0.630 nan 8.210 nan 0.000 0.458 174 D N 5.908 126.299 120.400 -0.014 0.000 2.441 174 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 174 D C 0.222 176.517 176.300 -0.007 0.000 1.156 174 D CA 0.045 54.037 54.000 -0.013 0.000 0.896 174 D CB 0.391 41.186 40.800 -0.009 0.000 1.028 174 D HN 0.267 nan 8.370 nan 0.000 0.509 175 N N 1.963 120.655 118.700 -0.013 0.000 2.389 175 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 175 N C -0.392 175.099 175.510 -0.032 0.000 1.191 175 N CA -0.161 52.889 53.050 0.001 0.000 0.885 175 N CB 0.579 39.065 38.487 -0.002 0.000 1.162 175 N HN 0.416 nan 8.380 nan 0.000 0.512 176 T N -2.305 112.223 114.554 -0.044 0.000 2.900 176 T HA 0.079 4.429 4.350 -0.000 0.000 0.307 176 T C 1.449 176.177 174.700 0.046 0.000 1.065 176 T CA -0.277 61.766 62.100 -0.096 0.000 1.105 176 T CB 0.418 69.257 68.868 -0.049 0.000 0.979 176 T HN -0.075 nan 8.240 nan 0.000 0.544 177 F N 0.900 120.897 119.950 0.078 0.000 2.171 177 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 177 F C 2.362 178.207 175.800 0.075 0.000 1.090 177 F CA 0.979 59.030 58.000 0.085 0.000 1.293 177 F CB -1.342 37.709 39.000 0.085 0.000 1.013 177 F HN 0.627 nan 8.300 nan 0.000 0.486 178 E N 0.410 120.746 120.200 0.228 0.000 2.038 178 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 178 E C 2.447 179.114 176.600 0.111 0.000 1.000 178 E CA 1.556 58.040 56.400 0.141 0.000 0.803 178 E CB -0.688 29.066 29.700 0.090 0.000 0.750 178 E HN 0.272 nan 8.360 nan 0.000 0.448 179 A N 0.839 123.712 122.820 0.088 0.000 1.902 179 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 179 A C 2.071 179.695 177.584 0.066 0.000 1.181 179 A CA 1.623 53.693 52.037 0.055 0.000 0.623 179 A CB -0.399 18.619 19.000 0.029 0.000 0.818 179 A HN 0.072 nan 8.150 nan 0.000 0.443 180 R N -1.851 118.729 120.500 0.133 0.000 2.081 180 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 180 R C 2.190 178.644 176.300 0.258 0.000 1.131 180 R CA 1.639 57.855 56.100 0.193 0.000 0.960 180 R CB -0.373 30.131 30.300 0.341 0.000 0.856 180 R HN 0.527 nan 8.270 nan 0.000 0.436 181 M N 1.424 121.164 119.600 0.233 0.000 2.117 181 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 181 M C 1.633 178.017 176.300 0.140 0.000 1.065 181 M CA 1.730 57.153 55.300 0.204 0.000 1.114 181 M CB -0.069 32.615 32.600 0.140 0.000 1.361 181 M HN 0.048 nan 8.290 nan 0.000 0.408 182 E N -0.512 119.738 120.200 0.083 0.000 2.085 182 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 182 E C 2.139 178.736 176.600 -0.005 0.000 0.994 182 E CA 1.234 57.656 56.400 0.037 0.000 0.801 182 E CB -0.322 29.390 29.700 0.021 0.000 0.743 182 E HN 0.589 nan 8.360 nan 0.000 0.453 183 R N -0.202 120.257 120.500 -0.069 0.000 2.148 183 R HA -0.036 4.303 4.340 -0.000 0.000 0.223 183 R C 1.440 177.551 176.300 -0.316 0.000 1.088 183 R CA 0.717 56.680 56.100 -0.230 0.000 0.985 183 R CB -0.055 30.020 30.300 -0.374 0.000 0.880 183 R HN 0.142 nan 8.270 nan 0.000 0.451 184 F N 0.683 120.646 119.950 0.022 0.000 2.660 184 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 184 F C 2.026 177.835 175.800 0.015 0.000 1.103 184 F CA -0.322 57.688 58.000 0.017 0.000 1.340 184 F CB -0.048 38.962 39.000 0.016 0.000 1.048 184 F HN 0.010 nan 8.300 nan 0.000 0.551 185 E N 0.809 121.087 120.200 0.131 0.000 2.130 185 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 185 E C 2.526 179.174 176.600 0.080 0.000 0.998 185 E CA 1.342 57.795 56.400 0.089 0.000 0.806 185 E CB -0.307 29.424 29.700 0.052 0.000 0.738 185 E HN 0.488 nan 8.360 nan 0.000 0.459 186 G N 0.975 109.817 108.800 0.071 0.000 2.469 186 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 186 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 186 G C 1.317 176.263 174.900 0.077 0.000 1.136 186 G CA 0.957 46.095 45.100 0.062 0.000 0.759 186 G HN 0.365 nan 8.290 nan 0.000 0.562 187 E N 0.011 120.279 120.200 0.112 0.000 2.106 187 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 187 E C 2.524 179.162 176.600 0.063 0.000 0.984 187 E CA 0.532 56.989 56.400 0.095 0.000 0.806 187 E CB -0.071 29.701 29.700 0.120 0.000 0.750 187 E HN 0.347 nan 8.360 nan 0.000 0.458 188 I N 1.147 121.757 120.570 0.066 0.000 2.202 188 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 188 I C 2.317 178.459 176.117 0.041 0.000 1.091 188 I CA 1.318 62.645 61.300 0.045 0.000 1.368 188 I CB -1.020 37.007 38.000 0.045 0.000 1.058 188 I HN 0.086 nan 8.210 nan 0.000 0.410 189 R N 0.185 120.714 120.500 0.048 0.000 2.120 189 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 189 R C 2.465 178.797 176.300 0.055 0.000 1.123 189 R CA 1.426 57.555 56.100 0.049 0.000 0.975 189 R CB -0.383 29.946 30.300 0.049 0.000 0.866 189 R HN 0.289 nan 8.270 nan 0.000 0.446 190 S N -0.117 115.614 115.700 0.052 0.000 2.383 190 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 190 S C 1.768 176.396 174.600 0.047 0.000 1.026 190 S CA 1.598 59.830 58.200 0.053 0.000 0.981 190 S CB -0.049 63.180 63.200 0.048 0.000 0.818 190 S HN 0.288 nan 8.310 nan 0.000 0.472 191 T N 2.302 116.877 114.554 0.036 0.000 2.777 191 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 191 T C 1.696 176.407 174.700 0.019 0.000 1.040 191 T CA 1.426 63.540 62.100 0.023 0.000 1.141 191 T CB -0.332 68.543 68.868 0.013 0.000 0.868 191 T HN 0.387 nan 8.240 nan 0.000 0.444 192 I N 1.390 121.974 120.570 0.023 0.000 2.226 192 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 192 I C 2.873 179.003 176.117 0.021 0.000 1.100 192 I CA 1.134 62.441 61.300 0.013 0.000 1.374 192 I CB -0.425 37.587 38.000 0.020 0.000 1.057 192 I HN 0.187 nan 8.210 nan 0.000 0.413 193 A N 0.366 123.230 122.820 0.074 0.000 1.972 193 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 193 A C 2.399 180.066 177.584 0.137 0.000 1.169 193 A CA 1.657 53.792 52.037 0.162 0.000 0.635 193 A CB -0.466 18.641 19.000 0.178 0.000 0.810 193 A HN 0.342 nan 8.150 nan 0.000 0.446 194 K N -0.189 120.255 120.400 0.073 0.000 2.057 194 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 194 K C 1.818 178.420 176.600 0.004 0.000 1.050 194 K CA 1.397 57.715 56.287 0.052 0.000 0.935 194 K CB -0.230 32.291 32.500 0.035 0.000 0.715 194 K HN 0.242 nan 8.250 nan 0.000 0.439 195 V N 1.787 121.685 119.914 -0.026 0.000 2.332 195 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 195 V C 2.296 178.307 176.094 -0.138 0.000 1.055 195 V CA 1.632 63.894 62.300 -0.064 0.000 1.038 195 V CB -0.306 31.481 31.823 -0.060 0.000 0.651 195 V HN 0.304 nan 8.190 nan 0.000 0.450 196 L N -1.950 119.127 121.223 -0.243 0.000 2.068 196 L HA 0.006 4.345 4.340 -0.000 0.000 0.204 196 L C 1.853 178.346 176.870 -0.629 0.000 1.076 196 L CA 1.525 56.016 54.840 -0.582 0.000 0.753 196 L CB -0.188 41.264 42.059 -1.013 0.000 0.910 196 L HN 0.284 nan 8.230 nan 0.000 0.439 197 F N -0.859 119.093 119.950 0.003 0.000 2.706 197 F HA 0.464 4.991 4.527 -0.000 0.000 0.313 197 F C 1.113 176.914 175.800 0.002 0.000 1.096 197 F CA 0.074 58.075 58.000 0.003 0.000 1.219 197 F CB 0.110 39.111 39.000 0.003 0.000 1.051 197 F HN 0.056 nan 8.300 nan 0.000 0.568 198 G N 0.000 108.867 108.800 0.112 0.000 5.446 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G CA 0.000 45.143 45.100 0.072 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925