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 3erv_1_A DATA FIRST_RESID 51 DATA SEQUENCE DEKVILSNVP FIQQLPELDR GCEVTSLAMM LQYAGITVDK MKLANEIKKV DATA SEQUENCE DFMNDGVRGN PNEGFVGNIY TFSESGYGVY HGPLFQLAKK YLPNKAVDLT DATA SEQUENCE GKSIEELYKS VKAGQPVVII TNATFAPLDE DEFTTWETNN GDVSITYNEH DATA SEQUENCE CVVLIGYDQE SVYIRDPLKD SLDVKVPREK FEQAWVQMGS QAISYVKRSK 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 51 D HA 0.000 nan 4.640 nan 0.000 0.175 51 D C 0.000 176.279 176.300 -0.035 0.000 2.045 51 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 51 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 52 E N 2.108 122.291 120.200 -0.029 0.000 2.238 52 E HA 0.186 4.536 4.350 -0.000 0.000 0.264 52 E C -0.105 176.402 176.600 -0.155 0.000 1.136 52 E CA -0.036 56.325 56.400 -0.066 0.000 0.929 52 E CB 0.385 30.073 29.700 -0.019 0.000 1.010 52 E HN 0.354 nan 8.360 nan 0.000 0.440 53 K N 2.332 122.614 120.400 -0.198 0.000 2.253 53 K HA 0.468 4.788 4.320 -0.000 0.000 0.277 53 K C -1.177 175.174 176.600 -0.414 0.000 1.053 53 K CA -0.429 55.679 56.287 -0.300 0.000 0.892 53 K CB 1.167 33.539 32.500 -0.212 0.000 1.102 53 K HN 0.375 nan 8.250 nan 0.000 0.469 54 V N 6.454 125.955 119.914 -0.688 0.000 2.495 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 54 V C -0.464 175.347 176.094 -0.472 0.000 1.031 54 V CA -0.936 61.017 62.300 -0.578 0.000 0.871 54 V CB 1.499 32.913 31.823 -0.682 0.000 0.988 54 V HN 0.783 nan 8.190 nan 0.000 0.432 55 I N 4.775 125.151 120.570 -0.324 0.000 2.644 55 I HA 0.459 4.628 4.170 -0.000 0.000 0.291 55 I C -1.069 174.949 176.117 -0.165 0.000 1.180 55 I CA -0.487 60.649 61.300 -0.274 0.000 1.040 55 I CB 1.905 39.657 38.000 -0.415 0.000 1.255 55 I HN 0.532 nan 8.210 nan 0.000 0.422 56 L N 7.378 128.527 121.223 -0.124 0.000 2.449 56 L HA 0.273 4.612 4.340 -0.000 0.000 0.255 56 L C 1.210 177.998 176.870 -0.138 0.000 1.167 56 L CA -0.201 54.579 54.840 -0.100 0.000 1.090 56 L CB 0.425 42.405 42.059 -0.132 0.000 1.385 56 L HN 0.788 nan 8.230 nan 0.000 0.411 57 S N -1.102 114.539 115.700 -0.098 0.000 2.561 57 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 57 S C 1.106 175.676 174.600 -0.051 0.000 0.977 57 S CA 0.230 58.376 58.200 -0.091 0.000 0.926 57 S CB -0.084 63.057 63.200 -0.098 0.000 0.769 57 S HN 0.559 nan 8.310 nan 0.000 0.533 58 N N 1.242 119.934 118.700 -0.015 0.000 2.235 58 N HA 0.251 4.991 4.740 -0.000 0.000 0.209 58 N C -0.558 174.982 175.510 0.050 0.000 1.122 58 N CA -0.106 52.983 53.050 0.066 0.000 0.845 58 N CB 0.582 39.158 38.487 0.149 0.000 1.004 58 N HN 0.224 nan 8.380 nan 0.000 0.499 59 V N 3.193 122.950 119.914 -0.261 0.000 2.557 59 V HA 0.029 4.149 4.120 -0.000 0.000 0.301 59 V C -1.812 174.257 176.094 -0.043 0.000 1.026 59 V CA -0.820 61.239 62.300 -0.403 0.000 1.137 59 V CB 0.199 31.740 31.823 -0.469 0.000 0.917 59 V HN 0.062 nan 8.190 nan 0.000 0.484 60 P HA 0.099 nan 4.420 nan 0.000 0.268 60 P C -0.830 176.547 177.300 0.130 0.000 1.208 60 P CA -0.042 63.121 63.100 0.105 0.000 0.777 60 P CB 0.326 32.082 31.700 0.094 0.000 0.875 61 F N 3.562 123.517 119.950 0.008 0.000 2.426 61 F HA 0.617 5.144 4.527 -0.000 0.000 0.348 61 F C -0.966 174.845 175.800 0.018 0.000 1.124 61 F CA -0.657 57.350 58.000 0.011 0.000 1.008 61 F CB 0.513 39.520 39.000 0.012 0.000 1.139 61 F HN 0.102 nan 8.300 nan 0.000 0.452 62 I N 5.241 125.442 120.570 -0.615 0.000 2.730 62 I HA 0.344 4.514 4.170 -0.000 0.000 0.298 62 I C -0.976 174.736 176.117 -0.675 0.000 1.089 62 I CA -1.084 59.881 61.300 -0.558 0.000 1.041 62 I CB 2.092 39.950 38.000 -0.236 0.000 1.235 62 I HN 0.430 nan 8.210 nan 0.000 0.423 63 Q N 3.904 123.417 119.800 -0.480 0.000 2.274 63 Q HA 0.234 4.574 4.340 -0.000 0.000 0.260 63 Q C 0.432 176.359 176.000 -0.122 0.000 0.974 63 Q CA -0.484 55.159 55.803 -0.267 0.000 0.876 63 Q CB 2.276 30.924 28.738 -0.151 0.000 1.297 63 Q HN 0.749 nan 8.270 nan 0.000 0.446 64 Q N 1.675 121.443 119.800 -0.053 0.000 2.119 64 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 64 Q C 0.108 176.098 176.000 -0.016 0.000 0.972 64 Q CA 0.872 56.658 55.803 -0.029 0.000 0.847 64 Q CB 0.002 28.742 28.738 0.003 0.000 0.903 64 Q HN 0.439 nan 8.270 nan 0.000 0.433 65 L N 2.193 123.421 121.223 0.009 0.000 2.418 65 L HA 0.200 4.540 4.340 -0.000 0.000 0.265 65 L C -1.457 175.424 176.870 0.017 0.000 1.143 65 L CA -1.784 53.069 54.840 0.023 0.000 0.809 65 L CB 0.649 42.742 42.059 0.057 0.000 1.124 65 L HN 0.046 nan 8.230 nan 0.000 0.456 66 P HA 0.012 nan 4.420 nan 0.000 0.239 66 P C 0.663 177.972 177.300 0.015 0.000 1.188 66 P CA 0.547 63.663 63.100 0.026 0.000 0.794 66 P CB 0.450 32.167 31.700 0.028 0.000 0.937 67 E N 0.334 120.540 120.200 0.010 0.000 2.153 67 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 67 E C 0.699 177.322 176.600 0.038 0.000 0.988 67 E CA 0.862 57.276 56.400 0.022 0.000 0.811 67 E CB -0.323 29.391 29.700 0.023 0.000 0.746 67 E HN 0.302 nan 8.360 nan 0.000 0.466 68 L N 1.387 122.603 121.223 -0.012 0.000 2.417 68 L HA 0.223 4.563 4.340 -0.000 0.000 0.259 68 L C -0.097 176.690 176.870 -0.139 0.000 1.023 68 L CA -0.508 54.290 54.840 -0.069 0.000 0.901 68 L CB 1.498 43.500 42.059 -0.095 0.000 1.227 68 L HN -0.108 nan 8.230 nan 0.000 0.454 69 D N 1.258 121.511 120.400 -0.245 0.000 2.149 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 69 D C 1.137 177.112 176.300 -0.543 0.000 0.990 69 D CA 1.517 55.175 54.000 -0.569 0.000 0.839 69 D CB 0.306 40.442 40.800 -1.106 0.000 0.948 69 D HN 0.402 nan 8.370 nan 0.000 0.460 70 R N -0.241 120.072 120.500 -0.312 0.000 2.865 70 R HA 0.335 4.675 4.340 -0.000 0.000 0.370 70 R C 0.881 177.185 176.300 0.006 0.000 1.168 70 R CA -0.162 55.907 56.100 -0.052 0.000 1.058 70 R CB 0.910 31.323 30.300 0.188 0.000 1.419 70 R HN -0.059 nan 8.270 nan 0.000 0.580 71 G N -0.067 108.702 108.800 -0.052 0.000 3.448 71 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.261 71 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.261 71 G C 1.326 176.234 174.900 0.013 0.000 1.173 71 G CA -0.235 44.830 45.100 -0.058 0.000 0.835 71 G HN 0.527 nan 8.290 nan 0.000 0.534 72 C N -0.222 119.125 119.300 0.079 0.000 2.432 72 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 72 C C 2.325 177.332 174.990 0.028 0.000 1.249 72 C CA 1.265 60.324 59.018 0.067 0.000 1.725 72 C CB -0.708 27.102 27.740 0.116 0.000 2.028 72 C HN 0.439 nan 8.230 nan 0.000 0.477 73 E N 2.019 122.261 120.200 0.070 0.000 2.051 73 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 73 E C 2.493 179.123 176.600 0.051 0.000 0.991 73 E CA 1.875 58.321 56.400 0.076 0.000 0.799 73 E CB -0.460 29.323 29.700 0.137 0.000 0.748 73 E HN 0.766 nan 8.360 nan 0.000 0.449 74 V N -1.235 118.695 119.914 0.028 0.000 2.667 74 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 74 V C 1.899 177.973 176.094 -0.034 0.000 1.065 74 V CA 1.949 64.240 62.300 -0.014 0.000 1.083 74 V CB -0.844 30.940 31.823 -0.065 0.000 0.692 74 V HN 0.146 nan 8.190 nan 0.000 0.468 75 T N 0.758 115.292 114.554 -0.033 0.000 2.812 75 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 75 T C 2.149 176.825 174.700 -0.041 0.000 1.042 75 T CA 1.846 63.916 62.100 -0.049 0.000 1.140 75 T CB -0.344 68.492 68.868 -0.053 0.000 0.870 75 T HN 0.607 nan 8.240 nan 0.000 0.445 76 S N 1.550 117.239 115.700 -0.018 0.000 2.368 76 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 76 S C 1.947 176.555 174.600 0.015 0.000 1.030 76 S CA 0.723 58.923 58.200 0.000 0.000 0.999 76 S CB -0.514 62.694 63.200 0.013 0.000 0.844 76 S HN 0.249 nan 8.310 nan 0.000 0.459 77 L N 1.960 123.194 121.223 0.017 0.000 2.046 77 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 77 L C 2.364 179.215 176.870 -0.031 0.000 1.077 77 L CA 1.855 56.705 54.840 0.017 0.000 0.747 77 L CB -1.041 41.032 42.059 0.024 0.000 0.896 77 L HN 0.250 nan 8.230 nan 0.000 0.432 78 A N -0.692 122.092 122.820 -0.059 0.000 1.883 78 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 78 A C 2.309 179.859 177.584 -0.057 0.000 1.186 78 A CA 2.327 54.310 52.037 -0.090 0.000 0.624 78 A CB -0.617 18.328 19.000 -0.092 0.000 0.822 78 A HN 0.534 nan 8.150 nan 0.000 0.444 79 M N -1.516 118.065 119.600 -0.031 0.000 2.108 79 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 79 M C 2.510 178.836 176.300 0.043 0.000 1.066 79 M CA 2.193 57.493 55.300 0.000 0.000 1.107 79 M CB -0.377 32.219 32.600 -0.006 0.000 1.356 79 M HN 0.620 nan 8.290 nan 0.000 0.406 80 M N 0.445 120.076 119.600 0.052 0.000 2.067 80 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 80 M C 2.053 178.379 176.300 0.043 0.000 1.069 80 M CA 1.791 57.164 55.300 0.121 0.000 1.117 80 M CB -0.174 32.517 32.600 0.151 0.000 1.334 80 M HN 0.270 nan 8.290 nan 0.000 0.407 81 L N -0.027 121.167 121.223 -0.048 0.000 2.012 81 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 81 L C 2.544 179.346 176.870 -0.113 0.000 1.073 81 L CA 1.616 56.371 54.840 -0.142 0.000 0.748 81 L CB -0.854 41.081 42.059 -0.207 0.000 0.891 81 L HN 0.440 nan 8.230 nan 0.000 0.431 82 Q N -1.037 118.731 119.800 -0.053 0.000 2.045 82 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 82 Q C 2.177 178.211 176.000 0.056 0.000 0.991 82 Q CA 2.215 58.015 55.803 -0.005 0.000 0.851 82 Q CB -0.393 28.357 28.738 0.019 0.000 0.911 82 Q HN 0.412 nan 8.270 nan 0.000 0.418 83 Y N 0.540 120.820 120.300 -0.034 0.000 2.274 83 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 83 Y C 2.061 177.949 175.900 -0.020 0.000 1.145 83 Y CA 1.125 59.231 58.100 0.011 0.000 1.203 83 Y CB -0.329 38.179 38.460 0.080 0.000 0.984 83 Y HN 0.105 nan 8.280 nan 0.000 0.533 84 A N -0.888 121.867 122.820 -0.108 0.000 2.209 84 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 84 A C 1.956 179.406 177.584 -0.224 0.000 1.158 84 A CA 1.181 52.986 52.037 -0.387 0.000 0.742 84 A CB -1.214 17.194 19.000 -0.987 0.000 0.790 84 A HN 0.887 nan 8.150 nan 0.000 0.472 85 G N -1.679 107.037 108.800 -0.140 0.000 2.184 85 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.206 85 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.206 85 G C -0.075 174.787 174.900 -0.063 0.000 0.995 85 G CA -0.010 45.035 45.100 -0.092 0.000 0.651 85 G HN 0.288 nan 8.290 nan 0.000 0.511 86 I N 2.226 122.752 120.570 -0.074 0.000 2.365 86 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 86 I C 0.713 176.803 176.117 -0.045 0.000 1.004 86 I CA -0.165 61.109 61.300 -0.042 0.000 1.311 86 I CB 0.876 38.843 38.000 -0.055 0.000 1.401 86 I HN -0.030 nan 8.210 nan 0.000 0.491 87 T N 6.010 120.556 114.554 -0.013 0.000 2.738 87 T HA 0.411 4.761 4.350 -0.000 0.000 0.293 87 T C -0.037 174.642 174.700 -0.035 0.000 0.913 87 T CA -0.069 62.022 62.100 -0.016 0.000 1.103 87 T CB 0.448 69.320 68.868 0.007 0.000 0.880 87 T HN 0.466 nan 8.240 nan 0.000 0.526 88 V N 3.798 123.663 119.914 -0.082 0.000 3.167 88 V HA 0.548 4.668 4.120 -0.000 0.000 0.293 88 V C -1.901 174.128 176.094 -0.108 0.000 1.379 88 V CA -1.053 61.168 62.300 -0.132 0.000 1.019 88 V CB 2.810 34.413 31.823 -0.367 0.000 1.115 88 V HN 1.004 nan 8.190 nan 0.000 0.442 89 D N 2.641 122.989 120.400 -0.088 0.000 2.493 89 D HA 0.415 5.055 4.640 -0.000 0.000 0.239 89 D C 0.725 176.980 176.300 -0.075 0.000 1.049 89 D CA -0.247 53.711 54.000 -0.069 0.000 1.008 89 D CB 1.517 42.294 40.800 -0.039 0.000 1.398 89 D HN 0.631 nan 8.370 nan 0.000 0.513 90 K N 0.039 120.399 120.400 -0.066 0.000 2.152 90 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 90 K C 1.293 177.865 176.600 -0.047 0.000 1.048 90 K CA 1.112 57.360 56.287 -0.065 0.000 0.933 90 K CB -0.297 32.164 32.500 -0.064 0.000 0.721 90 K HN 0.355 nan 8.250 nan 0.000 0.447 91 M N 1.541 121.129 119.600 -0.020 0.000 2.200 91 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 91 M C 2.227 178.540 176.300 0.021 0.000 1.066 91 M CA 1.574 56.885 55.300 0.017 0.000 1.127 91 M CB -0.740 31.877 32.600 0.028 0.000 1.379 91 M HN 0.217 nan 8.290 nan 0.000 0.420 92 K N 0.837 121.241 120.400 0.007 0.000 2.057 92 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 92 K C 1.955 178.570 176.600 0.026 0.000 1.050 92 K CA 0.957 57.261 56.287 0.028 0.000 0.935 92 K CB -0.058 32.466 32.500 0.039 0.000 0.715 92 K HN 0.247 nan 8.250 nan 0.000 0.439 93 L N 0.204 121.416 121.223 -0.018 0.000 2.093 93 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 93 L C 2.548 179.390 176.870 -0.046 0.000 1.085 93 L CA 1.040 55.866 54.840 -0.024 0.000 0.755 93 L CB -0.556 41.460 42.059 -0.073 0.000 0.904 93 L HN 0.283 nan 8.230 nan 0.000 0.435 94 A N -0.004 122.766 122.820 -0.084 0.000 1.972 94 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 94 A C 2.139 179.633 177.584 -0.149 0.000 1.169 94 A CA 1.944 53.867 52.037 -0.190 0.000 0.635 94 A CB -0.727 18.133 19.000 -0.232 0.000 0.810 94 A HN 0.536 nan 8.150 nan 0.000 0.446 95 N N -0.717 117.974 118.700 -0.015 0.000 2.300 95 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 95 N C 1.512 177.032 175.510 0.017 0.000 1.016 95 N CA 1.080 54.151 53.050 0.035 0.000 0.876 95 N CB -0.002 38.531 38.487 0.076 0.000 0.979 95 N HN 0.631 nan 8.380 nan 0.000 0.432 96 E N 0.301 120.515 120.200 0.023 0.000 2.299 96 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 96 E C 0.468 177.089 176.600 0.036 0.000 0.998 96 E CA -0.241 56.185 56.400 0.042 0.000 0.851 96 E CB 0.303 30.055 29.700 0.088 0.000 0.795 96 E HN 0.271 nan 8.360 nan 0.000 0.492 97 I N 2.327 122.907 120.570 0.017 0.000 2.775 97 I HA -0.119 4.051 4.170 -0.000 0.000 0.290 97 I C 0.347 176.495 176.117 0.051 0.000 1.203 97 I CA 0.263 61.586 61.300 0.037 0.000 1.433 97 I CB 0.419 38.435 38.000 0.026 0.000 1.354 97 I HN -0.194 nan 8.210 nan 0.000 0.579 98 K N 7.618 128.061 120.400 0.073 0.000 2.448 98 K HA 0.135 4.455 4.320 -0.000 0.000 0.278 98 K C -0.758 175.911 176.600 0.115 0.000 1.009 98 K CA 0.084 56.417 56.287 0.076 0.000 0.995 98 K CB 0.434 32.974 32.500 0.067 0.000 0.917 98 K HN 0.589 nan 8.250 nan 0.000 0.481 99 K N 2.713 123.178 120.400 0.108 0.000 2.267 99 K HA 0.398 4.718 4.320 -0.000 0.000 0.246 99 K C -0.916 175.759 176.600 0.125 0.000 0.954 99 K CA -1.092 55.287 56.287 0.154 0.000 0.824 99 K CB 2.072 34.652 32.500 0.133 0.000 1.167 99 K HN 0.476 nan 8.250 nan 0.000 0.431 100 V N -1.752 118.248 119.914 0.144 0.000 2.914 100 V HA 0.410 4.530 4.120 -0.000 0.000 0.314 100 V C -0.595 175.573 176.094 0.124 0.000 1.084 100 V CA -1.155 61.206 62.300 0.101 0.000 0.963 100 V CB 1.826 33.686 31.823 0.063 0.000 1.025 100 V HN 0.570 nan 8.190 nan 0.000 0.432 101 D N 1.421 121.877 120.400 0.093 0.000 2.443 101 D HA 0.142 4.782 4.640 -0.000 0.000 0.239 101 D C 0.487 176.856 176.300 0.115 0.000 1.136 101 D CA 0.171 54.240 54.000 0.114 0.000 0.879 101 D CB 0.761 41.606 40.800 0.074 0.000 1.195 101 D HN 0.671 nan 8.370 nan 0.000 0.443 102 F N 1.485 121.451 119.950 0.026 0.000 2.095 102 F HA -0.107 4.420 4.527 0.000 0.000 0.298 102 F C 0.860 176.584 175.800 -0.128 0.000 1.104 102 F CA 1.136 59.123 58.000 -0.023 0.000 1.232 102 F CB 0.171 39.174 39.000 0.006 0.000 0.987 102 F HN 0.348 nan 8.300 nan 0.000 0.475 103 M N 0.106 119.724 119.600 0.030 0.000 2.322 103 M HA 0.316 4.796 4.480 -0.000 0.000 0.286 103 M C -2.033 174.258 176.300 -0.015 0.000 1.111 103 M CA -0.404 54.847 55.300 -0.082 0.000 0.941 103 M CB 1.740 34.334 32.600 -0.009 0.000 1.671 103 M HN -0.007 nan 8.290 nan 0.000 0.470 104 N N 2.440 121.112 118.700 -0.047 0.000 2.503 104 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 104 N C -1.440 174.051 175.510 -0.031 0.000 1.096 104 N CA 0.102 53.140 53.050 -0.020 0.000 0.936 104 N CB 1.440 39.922 38.487 -0.008 0.000 1.570 104 N HN 0.788 nan 8.380 nan 0.000 0.504 105 D N 3.216 123.604 120.400 -0.021 0.000 2.870 105 D HA -0.133 4.507 4.640 -0.000 0.000 0.228 105 D C 0.884 177.164 176.300 -0.035 0.000 1.147 105 D CA 2.465 56.452 54.000 -0.022 0.000 0.757 105 D CB -1.172 39.616 40.800 -0.019 0.000 1.091 105 D HN 1.126 nan 8.370 nan 0.000 0.429 106 G N -2.221 106.553 108.800 -0.044 0.000 2.189 106 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.267 106 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.267 106 G C 0.399 175.245 174.900 -0.090 0.000 0.975 106 G CA 0.451 45.515 45.100 -0.060 0.000 0.644 106 G HN 0.973 nan 8.290 nan 0.000 0.537 107 V N 1.513 121.370 119.914 -0.093 0.000 2.427 107 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 107 V C 1.000 176.977 176.094 -0.194 0.000 1.034 107 V CA -0.999 61.229 62.300 -0.120 0.000 0.893 107 V CB 1.455 33.231 31.823 -0.078 0.000 0.982 107 V HN 0.389 nan 8.190 nan 0.000 0.452 108 R N 2.449 122.769 120.500 -0.299 0.000 2.594 108 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 108 R C 0.755 176.886 176.300 -0.281 0.000 1.074 108 R CA -0.033 55.773 56.100 -0.489 0.000 1.105 108 R CB 0.581 30.375 30.300 -0.843 0.000 1.008 108 R HN 0.942 nan 8.270 nan 0.000 0.472 109 G N 1.322 109.948 108.800 -0.289 0.000 2.491 109 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.242 109 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.242 109 G C -0.310 174.597 174.900 0.011 0.000 1.266 109 G CA -0.395 44.649 45.100 -0.093 0.000 0.844 109 G HN 0.486 nan 8.290 nan 0.000 0.571 110 N N 1.798 120.503 118.700 0.008 0.000 2.425 110 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 110 N C -1.480 173.996 175.510 -0.058 0.000 0.991 110 N CA -2.231 50.816 53.050 -0.004 0.000 0.931 110 N CB 2.488 40.972 38.487 -0.005 0.000 1.130 110 N HN 0.106 nan 8.380 nan 0.000 0.493 111 P HA -0.009 nan 4.420 nan 0.000 0.233 111 P C 0.344 177.538 177.300 -0.176 0.000 1.167 111 P CA 0.688 63.611 63.100 -0.295 0.000 0.770 111 P CB 0.528 31.777 31.700 -0.751 0.000 0.837 112 N N 0.179 118.828 118.700 -0.085 0.000 2.457 112 N HA -0.094 4.645 4.740 -0.000 0.000 0.180 112 N C 1.684 177.190 175.510 -0.008 0.000 1.050 112 N CA 0.691 53.742 53.050 0.001 0.000 0.906 112 N CB 0.068 38.579 38.487 0.040 0.000 0.968 112 N HN 0.408 nan 8.380 nan 0.000 0.445 113 E N 0.019 120.215 120.200 -0.006 0.000 2.201 113 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 113 E C 0.570 177.189 176.600 0.033 0.000 0.957 113 E CA 0.142 56.550 56.400 0.014 0.000 0.858 113 E CB 0.549 30.257 29.700 0.014 0.000 0.816 113 E HN 0.210 nan 8.360 nan 0.000 0.475 114 G N -0.275 108.548 108.800 0.037 0.000 0.000 114 G HA2 0.231 4.190 3.960 -0.000 0.000 0.000 114 G HA3 0.231 4.190 3.960 -0.000 0.000 0.000 114 G C -1.706 173.252 174.900 0.097 0.000 0.000 114 G CA -0.945 44.205 45.100 0.084 0.000 0.000 114 G HN 0.124 nan 8.290 nan 0.000 0.000 115 F N 1.101 121.068 119.950 0.028 0.000 2.578 115 F HA 0.413 4.939 4.527 -0.000 0.000 0.381 115 F C 0.560 176.406 175.800 0.077 0.000 1.069 115 F CA -0.020 58.000 58.000 0.033 0.000 1.231 115 F CB 0.812 39.813 39.000 0.002 0.000 1.086 115 F HN 0.159 nan 8.300 nan 0.000 0.564 116 V N 8.133 127.866 119.914 -0.302 0.000 2.368 116 V HA 0.542 4.662 4.120 -0.000 0.000 0.266 116 V C 0.706 176.965 176.094 0.275 0.000 1.045 116 V CA 0.381 62.714 62.300 0.055 0.000 0.899 116 V CB -0.089 31.819 31.823 0.142 0.000 1.006 116 V HN 1.247 nan 8.190 nan 0.000 0.470 117 G N 5.217 114.268 108.800 0.417 0.000 2.498 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.245 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.245 117 G C -0.016 175.167 174.900 0.471 0.000 1.204 117 G CA 0.035 45.405 45.100 0.451 0.000 0.933 117 G HN 0.738 nan 8.290 nan 0.000 0.574 118 N N 0.988 119.910 118.700 0.370 0.000 2.462 118 N HA 0.358 5.098 4.740 -0.000 0.000 0.242 118 N C 1.415 176.992 175.510 0.112 0.000 1.010 118 N CA 0.023 53.190 53.050 0.196 0.000 0.939 118 N CB 1.056 39.618 38.487 0.126 0.000 1.127 118 N HN 0.558 nan 8.380 nan 0.000 0.509 119 I N 3.943 124.294 120.570 -0.364 0.000 2.676 119 I HA -0.186 3.984 4.170 -0.000 0.000 0.259 119 I C 0.571 176.368 176.117 -0.533 0.000 1.194 119 I CA 1.035 61.848 61.300 -0.811 0.000 1.473 119 I CB 0.165 37.283 38.000 -1.470 0.000 1.096 119 I HN 0.509 nan 8.210 nan 0.000 0.443 120 Y N -0.307 119.886 120.300 -0.178 0.000 2.301 120 Y HA 0.125 4.675 4.550 -0.000 0.000 0.295 120 Y C 1.337 177.139 175.900 -0.163 0.000 1.126 120 Y CA 0.574 58.581 58.100 -0.154 0.000 1.154 120 Y CB -0.245 38.151 38.460 -0.106 0.000 1.075 120 Y HN -0.034 nan 8.280 nan 0.000 0.534 121 T N -0.749 113.825 114.554 0.034 0.000 2.881 121 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 121 T C 0.136 174.832 174.700 -0.006 0.000 1.000 121 T CA -0.586 61.506 62.100 -0.013 0.000 0.978 121 T CB 0.342 69.242 68.868 0.052 0.000 0.997 121 T HN -0.028 nan 8.240 nan 0.000 0.443 122 F N 2.783 122.767 119.950 0.057 0.000 2.333 122 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 122 F C 2.807 178.614 175.800 0.011 0.000 1.083 122 F CA 1.362 59.384 58.000 0.038 0.000 1.395 122 F CB -0.440 38.578 39.000 0.031 0.000 1.056 122 F HN 0.715 nan 8.300 nan 0.000 0.529 123 S N -1.516 114.287 115.700 0.172 0.000 2.547 123 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 123 S C 0.538 175.167 174.600 0.048 0.000 0.980 123 S CA 0.380 58.635 58.200 0.091 0.000 0.941 123 S CB -0.289 62.950 63.200 0.065 0.000 0.763 123 S HN 0.191 nan 8.310 nan 0.000 0.532 124 E N 1.140 121.369 120.200 0.048 0.000 2.299 124 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 124 E C -0.785 175.782 176.600 -0.056 0.000 0.911 124 E CA -0.640 55.755 56.400 -0.008 0.000 0.789 124 E CB 1.952 31.662 29.700 0.017 0.000 1.246 124 E HN 0.155 nan 8.360 nan 0.000 0.427 125 S N 0.010 115.573 115.700 -0.229 0.000 2.568 125 S HA 0.550 5.019 4.470 -0.000 0.000 0.282 125 S C 0.266 174.672 174.600 -0.322 0.000 1.338 125 S CA 0.080 57.946 58.200 -0.556 0.000 1.045 125 S CB 0.742 63.077 63.200 -1.441 0.000 0.873 125 S HN 0.641 nan 8.310 nan 0.000 0.516 126 G N 0.172 108.926 108.800 -0.077 0.000 2.466 126 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 126 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 126 G C -1.085 174.147 174.900 0.553 0.000 1.460 126 G CA -0.505 44.817 45.100 0.370 0.000 0.791 126 G HN 0.557 nan 8.290 nan 0.000 0.505 127 Y N -0.076 120.358 120.300 0.223 0.000 3.223 127 Y HA 0.677 5.226 4.550 -0.000 0.000 0.159 127 Y C 1.020 176.788 175.900 -0.221 0.000 0.875 127 Y CA 1.480 59.645 58.100 0.107 0.000 1.850 127 Y CB 0.810 39.361 38.460 0.152 0.000 1.362 127 Y HN 1.457 nan 8.280 nan 0.000 0.341 128 G N 0.271 108.488 108.800 -0.971 0.000 2.335 128 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 128 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 128 G C -2.264 172.113 174.900 -0.872 0.000 1.261 128 G CA -0.009 44.462 45.100 -1.048 0.000 0.871 128 G HN 0.709 nan 8.290 nan 0.000 0.491 129 V N -0.506 119.207 119.914 -0.334 0.000 3.012 129 V HA 0.787 4.907 4.120 -0.000 0.000 0.307 129 V C -1.317 174.883 176.094 0.176 0.000 1.166 129 V CA -0.892 61.356 62.300 -0.086 0.000 0.974 129 V CB 1.726 33.637 31.823 0.147 0.000 1.040 129 V HN 0.775 nan 8.190 nan 0.000 0.428 130 Y N 3.403 123.706 120.300 0.005 0.000 2.534 130 Y HA 0.396 4.946 4.550 -0.000 0.000 0.338 130 Y C 1.721 177.647 175.900 0.043 0.000 1.279 130 Y CA -0.059 58.061 58.100 0.033 0.000 1.436 130 Y CB 0.428 38.905 38.460 0.028 0.000 1.573 130 Y HN 0.989 nan 8.280 nan 0.000 0.567 131 H N -1.882 117.313 119.070 0.207 0.000 2.421 131 H HA 0.001 4.556 4.556 -0.000 0.000 0.298 131 H C 1.867 177.312 175.328 0.196 0.000 1.087 131 H CA 1.394 57.534 56.048 0.154 0.000 1.330 131 H CB -0.673 29.127 29.762 0.064 0.000 1.388 131 H HN 0.676 nan 8.280 nan 0.000 0.526 132 G N 1.505 110.003 108.800 -0.503 0.000 2.511 132 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.216 132 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.216 132 G C -0.443 174.511 174.900 0.090 0.000 1.218 132 G CA 0.866 45.858 45.100 -0.180 0.000 0.788 132 G HN 0.436 nan 8.290 nan 0.000 0.560 133 P HA -0.034 nan 4.420 nan 0.000 0.217 133 P C 1.990 179.366 177.300 0.128 0.000 1.150 133 P CA 0.394 63.550 63.100 0.093 0.000 0.832 133 P CB -0.058 31.693 31.700 0.086 0.000 0.787 134 L N -1.456 119.864 121.223 0.160 0.000 2.046 134 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 134 L C 2.208 179.207 176.870 0.215 0.000 1.077 134 L CA 1.674 56.622 54.840 0.181 0.000 0.747 134 L CB -1.506 40.673 42.059 0.200 0.000 0.896 134 L HN -0.132 nan 8.230 nan 0.000 0.432 135 F N -0.136 119.881 119.950 0.111 0.000 2.134 135 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 135 F C 2.424 178.283 175.800 0.099 0.000 1.097 135 F CA 1.591 59.661 58.000 0.118 0.000 1.264 135 F CB -0.356 38.725 39.000 0.136 0.000 1.001 135 F HN 0.176 nan 8.300 nan 0.000 0.479 136 Q N 0.068 119.856 119.800 -0.020 0.000 2.135 136 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 136 Q C 2.318 178.254 176.000 -0.107 0.000 0.981 136 Q CA 1.442 57.166 55.803 -0.131 0.000 0.856 136 Q CB -1.057 27.680 28.738 -0.001 0.000 0.902 136 Q HN 0.480 nan 8.270 nan 0.000 0.425 137 L N 0.453 121.673 121.223 -0.005 0.000 2.056 137 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 137 L C 2.064 178.983 176.870 0.083 0.000 1.078 137 L CA 1.947 56.822 54.840 0.057 0.000 0.749 137 L CB -0.979 41.136 42.059 0.093 0.000 0.901 137 L HN 0.108 nan 8.230 nan 0.000 0.433 138 A N -0.583 122.249 122.820 0.021 0.000 1.902 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 138 A C 2.283 179.851 177.584 -0.027 0.000 1.181 138 A CA 1.771 53.830 52.037 0.036 0.000 0.623 138 A CB -0.511 18.531 19.000 0.069 0.000 0.818 138 A HN 0.470 nan 8.150 nan 0.000 0.443 139 K N -0.310 119.947 120.400 -0.240 0.000 2.209 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 139 K C 2.058 178.577 176.600 -0.136 0.000 1.048 139 K CA 1.289 57.425 56.287 -0.251 0.000 0.940 139 K CB -0.172 32.067 32.500 -0.435 0.000 0.729 139 K HN 0.556 nan 8.250 nan 0.000 0.451 140 K N 0.273 120.603 120.400 -0.117 0.000 2.103 140 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 140 K C 1.511 177.923 176.600 -0.313 0.000 1.048 140 K CA 1.612 57.770 56.287 -0.215 0.000 0.930 140 K CB -0.019 32.325 32.500 -0.259 0.000 0.716 140 K HN 0.153 nan 8.250 nan 0.000 0.444 141 Y N -0.528 119.730 120.300 -0.069 0.000 2.503 141 Y HA 0.185 4.735 4.550 -0.000 0.000 0.277 141 Y C 0.600 176.462 175.900 -0.063 0.000 1.102 141 Y CA 0.188 58.252 58.100 -0.060 0.000 1.261 141 Y CB 0.727 39.152 38.460 -0.059 0.000 1.096 141 Y HN -0.113 nan 8.280 nan 0.000 0.546 142 L N 1.960 123.222 121.223 0.066 0.000 2.732 142 L HA 0.274 4.614 4.340 -0.000 0.000 0.246 142 L C -1.877 174.998 176.870 0.008 0.000 1.407 142 L CA -1.235 53.623 54.840 0.030 0.000 0.861 142 L CB 1.123 43.202 42.059 0.035 0.000 1.161 142 L HN -0.098 nan 8.230 nan 0.000 0.510 143 P HA -0.130 nan 4.420 nan 0.000 0.219 143 P C 0.534 177.842 177.300 0.013 0.000 1.146 143 P CA 1.366 64.449 63.100 -0.028 0.000 0.808 143 P CB 0.304 31.983 31.700 -0.036 0.000 0.779 144 N N -1.054 117.667 118.700 0.034 0.000 2.205 144 N HA 0.079 4.818 4.740 -0.000 0.000 0.201 144 N C 1.184 176.749 175.510 0.090 0.000 1.128 144 N CA 0.242 53.326 53.050 0.057 0.000 0.867 144 N CB 0.583 39.096 38.487 0.043 0.000 0.996 144 N HN 0.308 nan 8.380 nan 0.000 0.503 145 K N 0.081 120.549 120.400 0.113 0.000 2.474 145 K HA 0.307 4.627 4.320 -0.000 0.000 0.204 145 K C 0.469 177.217 176.600 0.247 0.000 1.220 145 K CA -0.118 56.274 56.287 0.176 0.000 0.966 145 K CB 1.074 33.694 32.500 0.200 0.000 1.049 145 K HN -0.052 nan 8.250 nan 0.000 0.554 146 A N 2.274 125.228 122.820 0.225 0.000 2.477 146 A HA 0.346 4.666 4.320 -0.000 0.000 0.246 146 A C 0.204 178.079 177.584 0.486 0.000 1.078 146 A CA -0.206 52.021 52.037 0.316 0.000 0.770 146 A CB 0.030 19.115 19.000 0.143 0.000 1.011 146 A HN 0.082 nan 8.150 nan 0.000 0.494 147 V N -0.006 120.206 119.914 0.498 0.000 2.841 147 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 147 V C -0.887 175.268 176.094 0.101 0.000 1.090 147 V CA -1.028 61.460 62.300 0.313 0.000 0.930 147 V CB 2.086 33.990 31.823 0.135 0.000 1.014 147 V HN 0.766 nan 8.190 nan 0.000 0.425 148 D N 3.098 123.257 120.400 -0.402 0.000 2.373 148 D HA 0.427 5.067 4.640 -0.000 0.000 0.227 148 D C 0.374 176.550 176.300 -0.207 0.000 1.091 148 D CA -0.209 53.526 54.000 -0.441 0.000 0.840 148 D CB 1.582 41.849 40.800 -0.889 0.000 1.060 148 D HN 0.687 nan 8.370 nan 0.000 0.502 149 L N 2.935 124.106 121.223 -0.085 0.000 2.728 149 L HA 0.140 4.479 4.340 -0.000 0.000 0.235 149 L C 0.804 177.646 176.870 -0.046 0.000 1.197 149 L CA -0.111 54.701 54.840 -0.047 0.000 0.992 149 L CB 0.016 42.075 42.059 0.000 0.000 1.263 149 L HN 0.216 nan 8.230 nan 0.000 0.484 150 T N 0.646 115.102 114.554 -0.164 0.000 2.902 150 T HA 0.270 4.620 4.350 -0.000 0.000 0.301 150 T C 1.268 175.821 174.700 -0.246 0.000 1.012 150 T CA 1.103 63.028 62.100 -0.293 0.000 1.151 150 T CB 1.079 69.480 68.868 -0.779 0.000 0.946 150 T HN 0.637 nan 8.240 nan 0.000 0.542 151 G N 2.740 111.392 108.800 -0.247 0.000 2.225 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 151 G C 0.449 175.286 174.900 -0.105 0.000 0.988 151 G CA -0.108 44.868 45.100 -0.205 0.000 0.625 151 G HN 0.573 nan 8.290 nan 0.000 0.527 152 K N 1.005 121.392 120.400 -0.022 0.000 2.140 152 K HA 0.561 4.881 4.320 -0.000 0.000 0.237 152 K C 1.010 177.675 176.600 0.107 0.000 1.045 152 K CA 0.357 56.658 56.287 0.025 0.000 0.896 152 K CB 0.721 33.238 32.500 0.029 0.000 1.122 152 K HN 0.567 nan 8.250 nan 0.000 0.503 153 S N -0.287 115.463 115.700 0.083 0.000 2.632 153 S HA 0.102 4.572 4.470 -0.000 0.000 0.271 153 S C 1.377 176.034 174.600 0.096 0.000 1.260 153 S CA -0.578 57.691 58.200 0.116 0.000 1.010 153 S CB 0.631 63.857 63.200 0.042 0.000 0.965 153 S HN 0.470 nan 8.310 nan 0.000 0.534 154 I N 1.998 122.631 120.570 0.105 0.000 2.300 154 I HA -0.133 4.037 4.170 -0.000 0.000 0.252 154 I C 2.043 177.853 176.117 -0.512 0.000 1.119 154 I CA 1.791 62.897 61.300 -0.323 0.000 1.384 154 I CB -0.689 37.181 38.000 -0.217 0.000 1.062 154 I HN 0.843 nan 8.210 nan 0.000 0.426 155 E N 0.268 120.360 120.200 -0.181 0.000 2.106 155 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 155 E C 2.139 178.670 176.600 -0.115 0.000 0.984 155 E CA 0.952 57.304 56.400 -0.080 0.000 0.806 155 E CB -0.229 29.476 29.700 0.009 0.000 0.750 155 E HN 0.449 nan 8.360 nan 0.000 0.458 156 E N 0.039 120.172 120.200 -0.112 0.000 2.097 156 E HA -0.195 4.154 4.350 -0.000 0.000 0.196 156 E C 2.008 178.516 176.600 -0.153 0.000 1.000 156 E CA 0.834 57.178 56.400 -0.093 0.000 0.804 156 E CB -0.187 29.478 29.700 -0.058 0.000 0.740 156 E HN 0.208 nan 8.360 nan 0.000 0.454 157 L N 0.002 121.044 121.223 -0.301 0.000 2.056 157 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 157 L C 2.324 179.029 176.870 -0.275 0.000 1.078 157 L CA 1.366 55.986 54.840 -0.366 0.000 0.749 157 L CB -0.871 40.807 42.059 -0.635 0.000 0.901 157 L HN 0.140 nan 8.230 nan 0.000 0.433 158 Y N -0.118 120.016 120.300 -0.277 0.000 2.224 158 Y HA -0.203 4.346 4.550 -0.000 0.000 0.289 158 Y C 2.472 178.279 175.900 -0.155 0.000 1.146 158 Y CA 0.729 58.591 58.100 -0.397 0.000 1.182 158 Y CB -0.808 37.169 38.460 -0.805 0.000 0.983 158 Y HN 0.147 nan 8.280 nan 0.000 0.524 159 K N -0.421 119.992 120.400 0.021 0.000 2.026 159 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 159 K C 2.571 179.190 176.600 0.032 0.000 1.048 159 K CA 1.464 57.773 56.287 0.036 0.000 0.929 159 K CB -0.366 32.137 32.500 0.004 0.000 0.713 159 K HN 0.155 nan 8.250 nan 0.000 0.439 160 S N 0.423 116.117 115.700 -0.010 0.000 2.353 160 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 160 S C 1.979 176.582 174.600 0.006 0.000 1.035 160 S CA 1.521 59.701 58.200 -0.033 0.000 1.025 160 S CB -0.250 62.907 63.200 -0.073 0.000 0.902 160 S HN 0.106 nan 8.310 nan 0.000 0.440 161 V N 2.000 121.952 119.914 0.065 0.000 2.343 161 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 161 V C 2.532 178.710 176.094 0.140 0.000 1.051 161 V CA 2.291 64.665 62.300 0.123 0.000 1.036 161 V CB -0.768 31.204 31.823 0.248 0.000 0.654 161 V HN 0.559 nan 8.190 nan 0.000 0.451 162 K N 1.343 121.864 120.400 0.201 0.000 2.097 162 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 162 K C 1.887 178.530 176.600 0.073 0.000 1.049 162 K CA 1.649 58.025 56.287 0.149 0.000 0.933 162 K CB -0.499 32.122 32.500 0.201 0.000 0.717 162 K HN 0.385 nan 8.250 nan 0.000 0.442 163 A N -0.398 122.454 122.820 0.054 0.000 2.209 163 A HA 0.206 4.526 4.320 -0.000 0.000 0.212 163 A C 1.474 179.073 177.584 0.024 0.000 1.158 163 A CA 0.922 52.974 52.037 0.025 0.000 0.742 163 A CB -0.652 18.350 19.000 0.004 0.000 0.790 163 A HN 0.647 nan 8.150 nan 0.000 0.472 164 G N -2.229 106.597 108.800 0.044 0.000 2.168 164 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.197 164 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.197 164 G C -0.210 174.761 174.900 0.118 0.000 0.997 164 G CA 0.099 45.253 45.100 0.089 0.000 0.658 164 G HN 0.488 nan 8.290 nan 0.000 0.513 165 Q N 1.343 121.135 119.800 -0.012 0.000 2.368 165 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 165 Q C -2.151 173.810 176.000 -0.065 0.000 1.009 165 Q CA -1.872 53.833 55.803 -0.163 0.000 0.818 165 Q CB 2.642 31.037 28.738 -0.572 0.000 1.239 165 Q HN 0.335 nan 8.270 nan 0.000 0.464 166 P HA 0.142 nan 4.420 nan 0.000 0.272 166 P C -0.786 176.540 177.300 0.044 0.000 1.240 166 P CA -0.309 62.808 63.100 0.028 0.000 0.791 166 P CB 0.974 32.672 31.700 -0.004 0.000 0.978 167 V N 1.090 121.019 119.914 0.025 0.000 2.577 167 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 167 V C 0.237 176.359 176.094 0.046 0.000 1.042 167 V CA -0.916 61.398 62.300 0.024 0.000 0.872 167 V CB 2.047 33.836 31.823 -0.057 0.000 0.998 167 V HN 0.240 nan 8.190 nan 0.000 0.423 168 V N 6.299 126.266 119.914 0.089 0.000 2.488 168 V HA 0.432 4.552 4.120 -0.000 0.000 0.277 168 V C -0.064 176.093 176.094 0.105 0.000 1.046 168 V CA -0.017 62.340 62.300 0.095 0.000 0.986 168 V CB 1.013 32.906 31.823 0.118 0.000 0.989 168 V HN 0.816 nan 8.190 nan 0.000 0.475 169 I N 3.809 124.441 120.570 0.104 0.000 2.608 169 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 169 I C -0.765 175.449 176.117 0.162 0.000 1.049 169 I CA -0.573 60.821 61.300 0.157 0.000 1.063 169 I CB 1.801 39.843 38.000 0.070 0.000 1.248 169 I HN 0.224 nan 8.210 nan 0.000 0.424 170 I N 4.527 125.209 120.570 0.187 0.000 2.365 170 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 170 I C 0.491 176.675 176.117 0.111 0.000 1.004 170 I CA 0.144 61.501 61.300 0.094 0.000 1.311 170 I CB 0.860 38.853 38.000 -0.011 0.000 1.401 170 I HN 0.966 nan 8.210 nan 0.000 0.491 171 T N 5.086 119.690 114.554 0.084 0.000 2.587 171 T HA 0.441 4.791 4.350 -0.000 0.000 0.282 171 T C -1.129 173.598 174.700 0.044 0.000 1.018 171 T CA -0.556 61.581 62.100 0.062 0.000 1.120 171 T CB 1.403 70.305 68.868 0.057 0.000 1.538 171 T HN 0.766 nan 8.240 nan 0.000 0.480 172 N N -0.133 118.564 118.700 -0.005 0.000 2.328 172 N HA 0.666 5.406 4.740 -0.000 0.000 0.299 172 N C 0.836 176.190 175.510 -0.260 0.000 1.179 172 N CA -0.154 52.855 53.050 -0.069 0.000 0.793 172 N CB 1.432 39.868 38.487 -0.084 0.000 1.366 172 N HN 0.649 nan 8.380 nan 0.000 0.493 173 A N -0.052 122.597 122.820 -0.285 0.000 2.076 173 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 173 A C 1.841 178.964 177.584 -0.769 0.000 1.160 173 A CA 2.031 53.740 52.037 -0.546 0.000 0.653 173 A CB -1.425 17.332 19.000 -0.405 0.000 0.801 173 A HN 0.898 nan 8.150 nan 0.000 0.455 174 T N -5.821 108.450 114.554 -0.472 0.000 3.081 174 T HA 0.137 4.487 4.350 -0.000 0.000 0.255 174 T C 0.606 175.238 174.700 -0.113 0.000 1.113 174 T CA 0.617 62.561 62.100 -0.260 0.000 1.082 174 T CB -0.627 68.186 68.868 -0.091 0.000 0.939 174 T HN 0.680 nan 8.240 nan 0.000 0.506 175 F N 0.483 120.472 119.950 0.065 0.000 3.084 175 F HA -0.091 4.436 4.527 -0.000 0.000 0.286 175 F C 0.586 176.423 175.800 0.061 0.000 0.855 175 F CA 0.069 58.108 58.000 0.065 0.000 1.091 175 F CB -2.224 36.895 39.000 0.199 0.000 1.177 175 F HN 0.651 nan 8.300 nan 0.000 0.542 176 A N -1.987 120.913 122.820 0.135 0.000 2.556 176 A HA 0.878 5.198 4.320 -0.000 0.000 0.294 176 A C -2.745 174.879 177.584 0.068 0.000 1.091 176 A CA -1.946 50.157 52.037 0.109 0.000 0.704 176 A CB 1.550 20.610 19.000 0.100 0.000 1.300 176 A HN -0.158 nan 8.150 nan 0.000 0.406 177 P HA 0.313 nan 4.420 nan 0.000 0.266 177 P C -0.891 176.454 177.300 0.075 0.000 1.195 177 P CA 0.315 63.457 63.100 0.070 0.000 0.768 177 P CB 0.328 32.063 31.700 0.058 0.000 0.838 178 L N 2.043 123.340 121.223 0.123 0.000 2.331 178 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 178 L C 0.866 177.832 176.870 0.161 0.000 1.022 178 L CA -0.927 53.979 54.840 0.110 0.000 0.812 178 L CB 0.959 43.047 42.059 0.049 0.000 1.257 178 L HN 0.337 nan 8.230 nan 0.000 0.435 179 D N 1.549 122.009 120.400 0.100 0.000 2.472 179 D HA -0.089 4.550 4.640 -0.000 0.000 0.237 179 D C 0.905 177.314 176.300 0.182 0.000 1.141 179 D CA 0.187 54.247 54.000 0.101 0.000 0.875 179 D CB 1.190 42.025 40.800 0.059 0.000 1.192 179 D HN 0.507 nan 8.370 nan 0.000 0.450 180 E N 1.848 122.139 120.200 0.151 0.000 2.171 180 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 180 E C 1.230 177.961 176.600 0.218 0.000 0.997 180 E CA 1.147 57.656 56.400 0.181 0.000 0.810 180 E CB 0.020 29.753 29.700 0.056 0.000 0.738 180 E HN 0.613 nan 8.360 nan 0.000 0.467 181 D N 0.063 120.540 120.400 0.128 0.000 2.347 181 D HA -0.117 4.522 4.640 -0.000 0.000 0.215 181 D C 1.312 177.656 176.300 0.074 0.000 0.976 181 D CA 0.403 54.459 54.000 0.093 0.000 0.884 181 D CB -0.363 40.472 40.800 0.058 0.000 0.915 181 D HN 0.136 nan 8.370 nan 0.000 0.526 182 E N -0.418 119.808 120.200 0.043 0.000 2.265 182 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 182 E C 0.033 176.471 176.600 -0.270 0.000 0.996 182 E CA 0.410 56.740 56.400 -0.116 0.000 0.832 182 E CB -0.108 29.450 29.700 -0.237 0.000 0.756 182 E HN 0.365 nan 8.360 nan 0.000 0.491 183 F N 0.873 120.787 119.950 -0.060 0.000 2.371 183 F HA 0.181 4.708 4.527 -0.000 0.000 0.329 183 F C 1.007 176.739 175.800 -0.114 0.000 1.107 183 F CA -0.267 57.657 58.000 -0.126 0.000 1.137 183 F CB 1.106 40.032 39.000 -0.123 0.000 1.214 183 F HN -0.363 nan 8.300 nan 0.000 0.536 184 T N -0.042 114.494 114.554 -0.031 0.000 2.942 184 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 184 T C -0.607 174.061 174.700 -0.054 0.000 1.044 184 T CA -0.855 61.238 62.100 -0.011 0.000 1.023 184 T CB 1.562 70.436 68.868 0.009 0.000 1.123 184 T HN 0.443 nan 8.240 nan 0.000 0.512 185 T N 1.890 116.465 114.554 0.034 0.000 2.779 185 T HA 0.412 4.762 4.350 -0.000 0.000 0.280 185 T C -1.102 173.716 174.700 0.197 0.000 0.987 185 T CA -0.634 61.484 62.100 0.030 0.000 0.966 185 T CB 0.470 69.355 68.868 0.027 0.000 0.933 185 T HN 0.366 nan 8.240 nan 0.000 0.442 186 W N 1.868 123.099 121.300 -0.114 0.000 2.496 186 W HA 0.458 5.118 4.660 -0.000 0.000 0.327 186 W C 0.438 176.892 176.519 -0.108 0.000 1.086 186 W CA -1.394 55.870 57.345 -0.135 0.000 1.222 186 W CB 0.520 29.851 29.460 -0.216 0.000 1.304 186 W HN 0.626 nan 8.180 nan 0.000 0.547 187 E N 1.299 121.562 120.200 0.104 0.000 2.174 187 E HA 0.361 4.711 4.350 -0.000 0.000 0.282 187 E C 0.206 176.803 176.600 -0.004 0.000 0.992 187 E CA -0.000 56.419 56.400 0.031 0.000 0.803 187 E CB 1.296 30.994 29.700 -0.003 0.000 1.090 187 E HN 0.382 nan 8.360 nan 0.000 0.396 188 T N -0.835 113.723 114.554 0.006 0.000 2.858 188 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 188 T C 0.936 175.627 174.700 -0.015 0.000 1.052 188 T CA -0.116 61.975 62.100 -0.015 0.000 1.009 188 T CB 0.933 69.806 68.868 0.010 0.000 1.241 188 T HN 0.354 nan 8.240 nan 0.000 0.542 189 N N 0.426 119.115 118.700 -0.019 0.000 2.635 189 N HA -0.003 4.737 4.740 -0.000 0.000 0.191 189 N C 0.740 176.247 175.510 -0.004 0.000 1.155 189 N CA 0.721 53.764 53.050 -0.012 0.000 0.927 189 N CB -0.781 37.699 38.487 -0.012 0.000 0.976 189 N HN 0.682 nan 8.380 nan 0.000 0.448 190 N N -0.449 118.251 118.700 -0.000 0.000 2.466 190 N HA 0.379 5.119 4.740 -0.000 0.000 0.272 190 N C 0.459 175.973 175.510 0.007 0.000 1.455 190 N CA 0.474 53.526 53.050 0.004 0.000 0.875 190 N CB 0.890 39.381 38.487 0.007 0.000 1.372 190 N HN 0.605 nan 8.380 nan 0.000 0.492 191 G N 1.074 109.877 108.800 0.005 0.000 2.655 191 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.680 191 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.680 191 G C -1.524 173.384 174.900 0.013 0.000 1.302 191 G CA -0.878 44.225 45.100 0.006 0.000 0.872 191 G HN 0.137 nan 8.290 nan 0.000 0.540 192 D N -0.689 119.718 120.400 0.010 0.000 2.341 192 D HA 0.500 5.140 4.640 -0.000 0.000 0.245 192 D C 0.326 176.630 176.300 0.008 0.000 1.106 192 D CA 0.413 54.422 54.000 0.016 0.000 0.905 192 D CB 1.896 42.699 40.800 0.005 0.000 1.202 192 D HN 1.033 nan 8.370 nan 0.000 0.426 193 V N 0.399 120.315 119.914 0.003 0.000 2.760 193 V HA 0.396 4.515 4.120 -0.000 0.000 0.309 193 V C -0.771 175.257 176.094 -0.110 0.000 1.077 193 V CA -0.537 61.744 62.300 -0.031 0.000 0.910 193 V CB 2.145 33.949 31.823 -0.032 0.000 1.008 193 V HN 0.484 nan 8.190 nan 0.000 0.424 194 S N 6.947 122.597 115.700 -0.084 0.000 2.489 194 S HA 0.665 5.135 4.470 -0.000 0.000 0.277 194 S C -0.273 174.271 174.600 -0.094 0.000 1.230 194 S CA -0.228 57.913 58.200 -0.100 0.000 1.053 194 S CB 0.524 63.648 63.200 -0.127 0.000 0.955 194 S HN 0.944 nan 8.310 nan 0.000 0.488 195 I N 0.570 120.945 120.570 -0.326 0.000 2.785 195 I HA 0.879 5.049 4.170 -0.000 0.000 0.302 195 I C -0.315 175.517 176.117 -0.475 0.000 1.069 195 I CA -0.424 60.535 61.300 -0.568 0.000 1.045 195 I CB 2.380 39.338 38.000 -1.736 0.000 1.236 195 I HN 0.432 nan 8.210 nan 0.000 0.429 196 T N 2.879 117.181 114.554 -0.421 0.000 2.952 196 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 196 T C -0.329 174.178 174.700 -0.322 0.000 1.064 196 T CA -0.340 61.400 62.100 -0.600 0.000 1.008 196 T CB 0.682 69.070 68.868 -0.800 0.000 1.078 196 T HN 0.519 nan 8.240 nan 0.000 0.459 197 Y N 2.993 123.291 120.300 -0.002 0.000 2.553 197 Y HA 0.250 4.800 4.550 0.000 0.000 0.303 197 Y C 2.249 178.166 175.900 0.028 0.000 1.194 197 Y CA -0.206 57.955 58.100 0.102 0.000 1.305 197 Y CB -0.370 38.144 38.460 0.090 0.000 1.045 197 Y HN 0.567 nan 8.280 nan 0.000 0.514 198 N N 0.551 119.273 118.700 0.036 0.000 2.412 198 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 198 N C 0.566 176.065 175.510 -0.018 0.000 1.101 198 N CA 0.102 53.130 53.050 -0.036 0.000 0.881 198 N CB 0.213 38.620 38.487 -0.134 0.000 0.969 198 N HN 0.429 nan 8.380 nan 0.000 0.459 199 E N 1.434 121.652 120.200 0.030 0.000 2.568 199 E HA -0.144 4.206 4.350 -0.000 0.000 0.262 199 E C -0.920 175.740 176.600 0.100 0.000 0.961 199 E CA 0.982 57.407 56.400 0.041 0.000 0.945 199 E CB 0.332 30.009 29.700 -0.039 0.000 0.924 199 E HN 0.225 nan 8.360 nan 0.000 0.467 200 H N 1.799 120.855 119.070 -0.024 0.000 3.008 200 H HA 0.432 4.988 4.556 -0.000 0.000 0.354 200 H C -1.703 173.668 175.328 0.073 0.000 1.252 200 H CA -0.681 55.374 56.048 0.012 0.000 1.117 200 H CB 1.664 31.408 29.762 -0.030 0.000 1.857 200 H HN 0.521 nan 8.280 nan 0.000 0.547 201 C N 4.437 123.471 119.300 -0.442 0.000 2.608 201 C HA 0.811 5.271 4.460 -0.000 0.000 0.325 201 C C -1.193 173.616 174.990 -0.302 0.000 1.147 201 C CA 0.252 59.143 59.018 -0.212 0.000 1.359 201 C CB -0.491 27.218 27.740 -0.051 0.000 1.912 201 C HN 0.728 nan 8.230 nan 0.000 0.466 202 V N 3.791 123.664 119.914 -0.069 0.000 3.181 202 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 202 V C -1.090 175.040 176.094 0.059 0.000 1.214 202 V CA -0.604 61.704 62.300 0.013 0.000 1.053 202 V CB 1.629 33.538 31.823 0.144 0.000 1.069 202 V HN 0.694 nan 8.190 nan 0.000 0.441 203 V N 2.535 122.483 119.914 0.056 0.000 2.370 203 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 203 V C -0.072 176.042 176.094 0.035 0.000 1.029 203 V CA -0.388 61.939 62.300 0.046 0.000 0.870 203 V CB 1.094 32.935 31.823 0.029 0.000 0.984 203 V HN 0.866 nan 8.190 nan 0.000 0.451 204 L N 7.271 128.509 121.223 0.025 0.000 2.369 204 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 204 L C 0.607 177.476 176.870 -0.002 0.000 1.108 204 L CA 0.615 55.450 54.840 -0.009 0.000 0.852 204 L CB 0.302 42.338 42.059 -0.039 0.000 1.169 204 L HN 0.748 nan 8.230 nan 0.000 0.452 205 I N 1.904 122.474 120.570 0.001 0.000 4.240 205 I HA 0.713 4.883 4.170 -0.000 0.000 0.331 205 I C 0.484 176.608 176.117 0.011 0.000 1.381 205 I CA 0.071 61.362 61.300 -0.016 0.000 1.136 205 I CB 0.268 38.233 38.000 -0.059 0.000 1.137 205 I HN 0.620 nan 8.210 nan 0.000 0.411 206 G N 1.067 109.923 108.800 0.093 0.000 2.368 206 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 206 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 206 G C -2.054 173.024 174.900 0.296 0.000 1.467 206 G CA -0.427 44.731 45.100 0.097 0.000 0.804 206 G HN 0.373 nan 8.290 nan 0.000 0.535 207 Y N -0.770 119.587 120.300 0.095 0.000 2.592 207 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 207 Y C -0.985 174.930 175.900 0.024 0.000 1.136 207 Y CA -1.076 57.027 58.100 0.005 0.000 1.042 207 Y CB 1.540 39.781 38.460 -0.365 0.000 1.325 207 Y HN 0.863 nan 8.280 nan 0.000 0.457 208 D N -0.199 120.289 120.400 0.146 0.000 2.801 208 D HA 0.225 4.865 4.640 -0.000 0.000 0.277 208 D C 0.572 176.891 176.300 0.032 0.000 1.125 208 D CA -0.646 53.384 54.000 0.050 0.000 1.102 208 D CB 0.934 41.780 40.800 0.076 0.000 1.400 208 D HN 0.675 nan 8.370 nan 0.000 0.601 209 Q N -1.173 118.632 119.800 0.009 0.000 2.084 209 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 209 Q C 1.895 177.884 176.000 -0.017 0.000 0.978 209 Q CA 2.524 58.324 55.803 -0.006 0.000 0.844 209 Q CB -0.076 28.660 28.738 -0.004 0.000 0.898 209 Q HN 0.664 nan 8.270 nan 0.000 0.426 210 E N -0.734 119.454 120.200 -0.020 0.000 2.364 210 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 210 E C 0.523 177.078 176.600 -0.075 0.000 0.990 210 E CA 0.537 56.918 56.400 -0.032 0.000 0.886 210 E CB 0.688 30.373 29.700 -0.025 0.000 0.866 210 E HN 0.192 nan 8.360 nan 0.000 0.493 211 S N -1.006 114.619 115.700 -0.124 0.000 2.634 211 S HA 0.697 5.166 4.470 -0.000 0.000 0.296 211 S C -0.300 174.092 174.600 -0.347 0.000 1.104 211 S CA -0.054 57.970 58.200 -0.292 0.000 0.920 211 S CB 1.846 64.739 63.200 -0.512 0.000 1.111 211 S HN 0.816 nan 8.310 nan 0.000 0.493 212 V N -0.046 119.564 119.914 -0.506 0.000 2.881 212 V HA 0.747 4.867 4.120 -0.000 0.000 0.316 212 V C -1.890 173.765 176.094 -0.732 0.000 1.070 212 V CA -0.724 61.266 62.300 -0.517 0.000 0.976 212 V CB 0.998 32.373 31.823 -0.746 0.000 1.038 212 V HN 0.827 nan 8.190 nan 0.000 0.446 213 Y N 3.430 123.578 120.300 -0.253 0.000 2.350 213 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 213 Y C 0.264 176.050 175.900 -0.190 0.000 0.961 213 Y CA -0.701 57.281 58.100 -0.196 0.000 1.100 213 Y CB 1.885 40.259 38.460 -0.144 0.000 1.179 213 Y HN 0.870 nan 8.280 nan 0.000 0.454 214 I N -0.309 120.230 120.570 -0.053 0.000 3.042 214 I HA 0.721 4.891 4.170 -0.000 0.000 0.310 214 I C -0.924 175.218 176.117 0.041 0.000 1.117 214 I CA -1.503 59.774 61.300 -0.037 0.000 1.003 214 I CB 2.301 40.242 38.000 -0.097 0.000 1.228 214 I HN 0.348 nan 8.210 nan 0.000 0.443 215 R N 2.551 123.092 120.500 0.069 0.000 2.229 215 R HA 0.341 4.681 4.340 -0.000 0.000 0.332 215 R C -1.325 175.062 176.300 0.145 0.000 0.989 215 R CA -0.468 55.715 56.100 0.139 0.000 0.842 215 R CB 0.951 31.323 30.300 0.121 0.000 1.119 215 R HN 0.654 nan 8.270 nan 0.000 0.456 216 D N 4.853 125.382 120.400 0.216 0.000 2.414 216 D HA 0.216 4.856 4.640 -0.000 0.000 0.232 216 D C -1.637 174.805 176.300 0.237 0.000 1.070 216 D CA -2.190 51.969 54.000 0.266 0.000 0.839 216 D CB 1.940 42.969 40.800 0.382 0.000 1.079 216 D HN 0.130 nan 8.370 nan 0.000 0.521 217 P HA -0.040 nan 4.420 nan 0.000 0.228 217 P C 1.247 178.623 177.300 0.128 0.000 1.151 217 P CA 0.485 63.620 63.100 0.059 0.000 0.770 217 P CB 0.509 32.226 31.700 0.029 0.000 0.786 218 L N -1.670 119.703 121.223 0.251 0.000 2.640 218 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 218 L C 0.663 177.651 176.870 0.196 0.000 1.123 218 L CA 0.226 55.188 54.840 0.203 0.000 0.900 218 L CB 0.077 42.240 42.059 0.172 0.000 1.146 218 L HN -0.151 nan 8.230 nan 0.000 0.484 219 K N 0.159 120.709 120.400 0.249 0.000 2.413 219 K HA 0.178 4.498 4.320 -0.000 0.000 0.257 219 K C -0.746 176.043 176.600 0.316 0.000 0.946 219 K CA -0.612 55.820 56.287 0.241 0.000 0.823 219 K CB 1.917 34.559 32.500 0.237 0.000 1.109 219 K HN -0.267 nan 8.250 nan 0.000 0.427 220 D N 2.354 122.907 120.400 0.254 0.000 2.671 220 D HA 0.042 4.682 4.640 -0.000 0.000 0.228 220 D C -1.067 175.284 176.300 0.084 0.000 1.102 220 D CA 0.523 54.703 54.000 0.300 0.000 1.044 220 D CB -0.073 40.844 40.800 0.196 0.000 1.113 220 D HN 0.383 nan 8.370 nan 0.000 0.480 221 S N 1.295 116.969 115.700 -0.042 0.000 2.560 221 S HA 0.183 4.653 4.470 -0.000 0.000 0.283 221 S C 0.604 174.984 174.600 -0.365 0.000 1.141 221 S CA -0.730 57.325 58.200 -0.243 0.000 0.902 221 S CB 0.496 63.663 63.200 -0.054 0.000 1.104 221 S HN 0.188 nan 8.310 nan 0.000 0.454 222 L N 2.036 122.998 121.223 -0.434 0.000 2.552 222 L HA 0.276 4.616 4.340 -0.000 0.000 0.227 222 L C -0.007 176.805 176.870 -0.097 0.000 1.146 222 L CA 0.606 55.283 54.840 -0.273 0.000 0.858 222 L CB -0.120 41.791 42.059 -0.246 0.000 0.969 222 L HN 0.535 nan 8.230 nan 0.000 0.451 223 D N 0.463 120.823 120.400 -0.067 0.000 2.446 223 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 223 D C -0.899 175.416 176.300 0.025 0.000 1.137 223 D CA 0.147 54.146 54.000 -0.001 0.000 0.890 223 D CB 2.396 43.190 40.800 -0.010 0.000 1.071 223 D HN -0.263 nan 8.370 nan 0.000 0.528 224 V N 3.443 123.384 119.914 0.046 0.000 2.488 224 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 224 V C -0.120 175.932 176.094 -0.069 0.000 1.027 224 V CA -0.802 61.505 62.300 0.010 0.000 0.862 224 V CB 1.995 33.838 31.823 0.033 0.000 1.008 224 V HN 0.355 nan 8.190 nan 0.000 0.428 225 K N 4.240 124.556 120.400 -0.141 0.000 2.375 225 K HA 0.946 5.266 4.320 -0.000 0.000 0.249 225 K C -1.126 175.302 176.600 -0.288 0.000 0.942 225 K CA -0.823 55.236 56.287 -0.380 0.000 0.806 225 K CB 2.897 35.029 32.500 -0.612 0.000 1.227 225 K HN 0.489 nan 8.250 nan 0.000 0.430 226 V N -2.498 117.206 119.914 -0.350 0.000 3.007 226 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 226 V C -2.918 173.082 176.094 -0.158 0.000 1.120 226 V CA -2.816 59.378 62.300 -0.177 0.000 0.980 226 V CB 1.415 33.154 31.823 -0.139 0.000 1.033 226 V HN 0.670 nan 8.190 nan 0.000 0.429 227 P HA 0.091 nan 4.420 nan 0.000 0.258 227 P C 0.629 177.955 177.300 0.043 0.000 1.172 227 P CA 0.495 63.594 63.100 -0.001 0.000 0.762 227 P CB 0.416 32.148 31.700 0.053 0.000 0.764 228 R N 4.312 124.810 120.500 -0.004 0.000 2.080 228 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 228 R C 1.886 178.286 176.300 0.167 0.000 1.137 228 R CA 1.855 57.978 56.100 0.039 0.000 0.943 228 R CB -0.280 30.012 30.300 -0.013 0.000 0.846 228 R HN 0.457 nan 8.270 nan 0.000 0.431 229 E N 0.071 120.345 120.200 0.123 0.000 2.051 229 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 229 E C 1.782 178.481 176.600 0.165 0.000 0.991 229 E CA 1.158 57.639 56.400 0.135 0.000 0.799 229 E CB 0.169 29.922 29.700 0.089 0.000 0.748 229 E HN 0.210 nan 8.360 nan 0.000 0.449 230 K N 0.173 120.669 120.400 0.160 0.000 2.057 230 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 230 K C 2.051 178.782 176.600 0.217 0.000 1.049 230 K CA 1.003 57.388 56.287 0.164 0.000 0.931 230 K CB -0.613 31.978 32.500 0.153 0.000 0.714 230 K HN 0.209 nan 8.250 nan 0.000 0.440 231 F N 2.754 122.781 119.950 0.129 0.000 2.065 231 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 231 F C 2.077 177.988 175.800 0.184 0.000 1.112 231 F CA 1.797 59.889 58.000 0.155 0.000 1.212 231 F CB -0.023 39.014 39.000 0.062 0.000 0.975 231 F HN 0.121 nan 8.300 nan 0.000 0.476 232 E N -0.541 119.897 120.200 0.398 0.000 2.106 232 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 232 E C 2.158 178.908 176.600 0.249 0.000 0.984 232 E CA 1.376 57.983 56.400 0.345 0.000 0.806 232 E CB -0.277 29.603 29.700 0.301 0.000 0.750 232 E HN 0.629 nan 8.360 nan 0.000 0.458 233 Q N 0.344 120.242 119.800 0.163 0.000 2.083 233 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 233 Q C 2.295 178.327 176.000 0.053 0.000 0.969 233 Q CA 1.080 56.939 55.803 0.093 0.000 0.838 233 Q CB -0.118 28.668 28.738 0.079 0.000 0.900 233 Q HN 0.234 nan 8.270 nan 0.000 0.436 234 A N 0.542 123.396 122.820 0.056 0.000 1.883 234 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 234 A C 1.741 179.326 177.584 0.001 0.000 1.186 234 A CA 1.497 53.549 52.037 0.025 0.000 0.624 234 A CB -1.096 17.914 19.000 0.017 0.000 0.822 234 A HN 0.656 nan 8.150 nan 0.000 0.444 235 W N 0.641 121.812 121.300 -0.214 0.000 2.354 235 W HA -0.177 4.483 4.660 -0.000 0.000 0.315 235 W C 2.044 178.475 176.519 -0.147 0.000 1.206 235 W CA 2.205 59.418 57.345 -0.220 0.000 1.290 235 W CB -0.665 28.641 29.460 -0.257 0.000 1.152 235 W HN 0.097 nan 8.180 nan 0.000 0.489 236 V N 0.906 120.676 119.914 -0.240 0.000 2.343 236 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 236 V C 2.458 178.342 176.094 -0.350 0.000 1.051 236 V CA 2.474 64.512 62.300 -0.436 0.000 1.036 236 V CB -1.151 30.562 31.823 -0.182 0.000 0.654 236 V HN 0.388 nan 8.190 nan 0.000 0.451 237 Q N -0.862 118.816 119.800 -0.204 0.000 2.135 237 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 237 Q C 1.977 177.853 176.000 -0.207 0.000 0.981 237 Q CA 1.542 57.239 55.803 -0.176 0.000 0.856 237 Q CB -0.050 28.651 28.738 -0.062 0.000 0.902 237 Q HN 0.421 nan 8.270 nan 0.000 0.425 238 M N -1.097 118.384 119.600 -0.199 0.000 2.628 238 M HA 0.124 4.604 4.480 -0.000 0.000 0.232 238 M C 0.882 176.957 176.300 -0.374 0.000 1.128 238 M CA 1.119 56.290 55.300 -0.214 0.000 1.040 238 M CB 0.404 32.917 32.600 -0.145 0.000 1.608 238 M HN 0.491 nan 8.290 nan 0.000 0.507 239 G N -0.590 107.941 108.800 -0.448 0.000 2.159 239 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.170 239 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.170 239 G C 0.475 174.999 174.900 -0.627 0.000 1.007 239 G CA 0.107 44.935 45.100 -0.454 0.000 0.672 239 G HN 0.265 nan 8.290 nan 0.000 0.507 240 S N -0.419 114.669 115.700 -1.019 0.000 3.581 240 S HA -0.210 4.260 4.470 -0.000 0.000 0.354 240 S C 0.704 174.790 174.600 -0.855 0.000 1.059 240 S CA 1.767 58.945 58.200 -1.703 0.000 1.060 240 S CB -0.900 61.577 63.200 -1.204 0.000 0.908 240 S HN 0.995 nan 8.310 nan 0.000 0.475 241 Q N 0.342 119.838 119.800 -0.506 0.000 2.288 241 Q HA 0.634 4.973 4.340 -0.000 0.000 0.258 241 Q C -0.064 176.084 176.000 0.247 0.000 0.957 241 Q CA 0.253 55.960 55.803 -0.159 0.000 0.919 241 Q CB 1.311 29.962 28.738 -0.144 0.000 1.185 241 Q HN 0.544 nan 8.270 nan 0.000 0.408 242 A N 3.385 126.308 122.820 0.171 0.000 2.540 242 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 242 A C -1.492 176.169 177.584 0.129 0.000 1.056 242 A CA -0.641 51.522 52.037 0.211 0.000 0.700 242 A CB 1.339 20.488 19.000 0.248 0.000 1.280 242 A HN 0.534 nan 8.150 nan 0.000 0.398 243 I N 1.219 121.880 120.570 0.152 0.000 2.545 243 I HA 0.767 4.937 4.170 -0.000 0.000 0.292 243 I C 0.503 176.727 176.117 0.179 0.000 1.040 243 I CA -0.199 61.216 61.300 0.193 0.000 1.068 243 I CB 1.477 39.640 38.000 0.272 0.000 1.251 243 I HN 0.740 nan 8.210 nan 0.000 0.424 244 S N 4.773 120.592 115.700 0.198 0.000 3.121 244 S HA 0.810 5.280 4.470 -0.000 0.000 0.324 244 S C -1.657 173.135 174.600 0.319 0.000 1.192 244 S CA -0.282 58.036 58.200 0.196 0.000 0.937 244 S CB 1.530 64.745 63.200 0.024 0.000 1.336 244 S HN 0.514 nan 8.310 nan 0.000 0.664 245 Y N -0.585 119.789 120.300 0.122 0.000 2.689 245 Y HA 0.799 5.349 4.550 -0.000 0.000 0.333 245 Y C -0.883 175.074 175.900 0.095 0.000 1.190 245 Y CA -1.195 56.978 58.100 0.121 0.000 1.063 245 Y CB 0.798 39.325 38.460 0.113 0.000 1.294 245 Y HN 0.514 nan 8.280 nan 0.000 0.466 246 V N -0.789 119.207 119.914 0.138 0.000 2.815 246 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 246 V C 0.726 176.909 176.094 0.148 0.000 1.064 246 V CA -1.074 61.249 62.300 0.038 0.000 0.952 246 V CB 1.890 33.744 31.823 0.052 0.000 1.020 246 V HN 0.986 nan 8.190 nan 0.000 0.439 247 K N 1.076 121.521 120.400 0.075 0.000 2.044 247 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 247 K C 1.127 177.790 176.600 0.105 0.000 1.049 247 K CA 2.517 58.871 56.287 0.110 0.000 0.927 247 K CB -0.120 32.413 32.500 0.055 0.000 0.713 247 K HN 0.931 nan 8.250 nan 0.000 0.443 248 R N 0.487 121.035 120.500 0.079 0.000 2.711 248 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 248 R C -0.302 176.039 176.300 0.068 0.000 0.968 248 R CA 0.091 56.230 56.100 0.064 0.000 0.924 248 R CB 0.415 30.742 30.300 0.044 0.000 1.162 248 R HN 0.320 nan 8.270 nan 0.000 0.465 249 S N 0.607 116.342 115.700 0.058 0.000 2.558 249 S HA 0.507 4.976 4.470 -0.000 0.000 0.288 249 S C 0.750 175.381 174.600 0.052 0.000 1.318 249 S CA 0.504 58.738 58.200 0.056 0.000 1.056 249 S CB -0.090 63.135 63.200 0.042 0.000 0.853 249 S HN 1.384 nan 8.310 nan 0.000 0.505 250 K N 0.000 120.435 120.400 0.058 0.000 2.780 250 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 250 K CA 0.000 56.320 56.287 0.055 0.000 0.838 250 K CB 0.000 32.542 32.500 0.070 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543