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 1ojl_1_C DATA FIRST_RESID 139 DATA SEQUENCE SHMIGSSPAM QHLLNEIAMV APSDATVLIH GDSGTGKELV ARALHACSAR DATA SEQUENCE SDRPLVTLNC AALNESLLES ELFGHEKGAF TGADKRREGR FVEADGGTLF DATA SEQUENCE LDEIGDISPL MQVRLLRAIQ EREVQRVGSN QTISVDVRLI AATHRDLAEE DATA SEQUENCE VSAGRFRQDL YYRLNVVAIE MPSLRQRRED IPLLADHFLR RFAERNRKVV DATA SEQUENCE KGFTPQAMDL LIHYDWPGNI RELENAIERA VVLLTGEYIS ERELPLAIAA DATA SEQUENCE TP 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.574 174.600 -0.043 0.000 1.055 139 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 139 S CB 0.000 nan 63.200 nan 0.000 0.593 140 H N -0.255 118.780 119.070 -0.058 0.000 3.150 140 H HA 0.968 5.524 4.556 0.000 0.000 0.270 140 H C -0.867 174.418 175.328 -0.072 0.000 1.573 140 H CA -0.025 55.991 56.048 -0.053 0.000 1.195 140 H CB 0.498 nan 29.762 nan 0.000 1.874 140 H HN 1.472 nan 8.280 nan 0.000 0.691 141 M N 0.348 119.910 119.600 -0.064 0.000 2.644 141 M HA 0.754 5.234 4.480 0.000 0.000 0.273 141 M C -2.188 174.078 176.300 -0.057 0.000 1.253 141 M CA -0.737 54.521 55.300 -0.071 0.000 0.852 141 M CB 2.076 34.642 32.600 -0.057 0.000 1.708 141 M HN 0.542 nan 8.290 nan 0.000 0.471 142 I N 2.422 122.959 120.570 -0.055 0.000 2.312 142 I HA 0.739 4.909 4.170 0.000 0.000 0.290 142 I C 0.404 176.508 176.117 -0.022 0.000 1.008 142 I CA 0.327 61.607 61.300 -0.034 0.000 1.226 142 I CB 1.343 39.325 38.000 -0.030 0.000 1.371 142 I HN 0.851 nan 8.210 nan 0.000 0.468 143 G N 2.979 111.770 108.800 -0.015 0.000 3.262 143 G HA2 0.547 4.507 3.960 0.000 0.000 0.229 143 G HA3 0.547 4.507 3.960 0.000 0.000 0.229 143 G C -0.619 174.278 174.900 -0.005 0.000 1.280 143 G CA -0.398 44.695 45.100 -0.011 0.000 0.951 143 G HN 0.731 nan 8.290 nan 0.000 0.589 144 S N -0.803 114.896 115.700 -0.002 0.000 4.609 144 S HA 0.178 4.649 4.470 0.000 0.000 0.546 144 S C 0.111 174.712 174.600 0.002 0.000 1.001 144 S CA 0.670 58.871 58.200 0.002 0.000 1.031 144 S CB -1.240 61.964 63.200 0.007 0.000 1.782 144 S HN 2.280 nan 8.310 nan 0.000 0.374 145 S N 2.458 118.159 115.700 0.002 0.000 2.570 145 S HA 0.765 5.235 4.470 0.000 0.000 0.270 145 S C -2.154 172.448 174.600 0.004 0.000 1.149 145 S CA -1.131 57.068 58.200 -0.001 0.000 0.837 145 S CB 1.953 65.148 63.200 -0.008 0.000 1.124 145 S HN 0.418 nan 8.310 nan 0.000 0.465 146 P HA -0.254 nan 4.420 nan 0.000 0.209 146 P C 1.678 178.995 177.300 0.028 0.000 1.167 146 P CA 2.680 65.783 63.100 0.006 0.000 0.941 146 P CB -0.635 31.060 31.700 -0.009 0.000 0.787 147 A N -0.537 122.297 122.820 0.022 0.000 1.927 147 A HA -0.258 4.062 4.320 0.000 0.000 0.220 147 A C 2.375 179.994 177.584 0.059 0.000 1.185 147 A CA 3.102 55.171 52.037 0.054 0.000 0.639 147 A CB -1.581 17.433 19.000 0.023 0.000 0.820 147 A HN 0.213 nan 8.150 nan 0.000 0.451 148 M N -0.415 119.200 119.600 0.024 0.000 2.213 148 M HA -0.168 4.312 4.480 0.000 0.000 0.263 148 M C 2.050 178.362 176.300 0.020 0.000 1.062 148 M CA 2.232 57.539 55.300 0.011 0.000 1.105 148 M CB -0.670 31.930 32.600 -0.000 0.000 1.385 148 M HN 0.606 nan 8.290 nan 0.000 0.417 149 Q N -1.101 118.721 119.800 0.038 0.000 1.965 149 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 149 Q C 2.262 178.309 176.000 0.078 0.000 0.981 149 Q CA 1.919 57.748 55.803 0.044 0.000 0.834 149 Q CB -0.589 28.174 28.738 0.041 0.000 0.900 149 Q HN 0.759 nan 8.270 nan 0.000 0.426 150 H N 0.385 119.449 119.070 -0.011 0.000 2.330 150 H HA -0.230 4.326 4.556 0.000 0.000 0.290 150 H C 2.169 177.493 175.328 -0.008 0.000 1.111 150 H CA 1.702 57.745 56.048 -0.008 0.000 1.226 150 H CB -0.167 29.590 29.762 -0.008 0.000 1.355 150 H HN 0.371 nan 8.280 nan 0.000 0.485 151 L N 0.944 122.118 121.223 -0.080 0.000 2.042 151 L HA -0.209 4.131 4.340 0.000 0.000 0.210 151 L C 2.464 179.272 176.870 -0.103 0.000 1.076 151 L CA 1.491 56.242 54.840 -0.148 0.000 0.749 151 L CB -0.567 41.447 42.059 -0.075 0.000 0.893 151 L HN 0.392 nan 8.230 nan 0.000 0.432 152 L N -0.083 121.110 121.223 -0.049 0.000 2.083 152 L HA -0.248 4.093 4.340 0.000 0.000 0.209 152 L C 2.547 179.397 176.870 -0.034 0.000 1.083 152 L CA 1.367 56.186 54.840 -0.035 0.000 0.752 152 L CB -0.884 41.165 42.059 -0.016 0.000 0.899 152 L HN 0.422 nan 8.230 nan 0.000 0.433 153 N N 0.528 119.214 118.700 -0.023 0.000 2.069 153 N HA -0.227 4.514 4.740 0.000 0.000 0.191 153 N C 1.709 177.196 175.510 -0.039 0.000 1.031 153 N CA 1.771 54.817 53.050 -0.007 0.000 0.852 153 N CB 0.075 38.595 38.487 0.054 0.000 1.018 153 N HN 0.450 nan 8.380 nan 0.000 0.423 154 E N 0.366 120.504 120.200 -0.104 0.000 2.031 154 E HA -0.138 4.212 4.350 0.000 0.000 0.193 154 E C 2.275 178.835 176.600 -0.066 0.000 0.994 154 E CA 1.011 57.348 56.400 -0.105 0.000 0.800 154 E CB -0.135 29.454 29.700 -0.184 0.000 0.752 154 E HN 0.399 nan 8.360 nan 0.000 0.447 155 I N 1.534 122.064 120.570 -0.066 0.000 2.194 155 I HA -0.339 3.831 4.170 0.000 0.000 0.246 155 I C 2.592 178.688 176.117 -0.035 0.000 1.093 155 I CA 1.211 62.482 61.300 -0.048 0.000 1.355 155 I CB -0.397 37.574 38.000 -0.048 0.000 1.046 155 I HN 0.100 nan 8.210 nan 0.000 0.413 156 A N 0.249 123.050 122.820 -0.031 0.000 1.851 156 A HA -0.305 4.015 4.320 0.000 0.000 0.216 156 A C 2.298 179.871 177.584 -0.019 0.000 1.195 156 A CA 2.301 54.325 52.037 -0.022 0.000 0.622 156 A CB -0.729 18.262 19.000 -0.016 0.000 0.831 156 A HN 0.380 nan 8.150 nan 0.000 0.444 157 M N -0.136 119.454 119.600 -0.017 0.000 2.082 157 M HA -0.130 4.350 4.480 0.000 0.000 0.258 157 M C 1.961 178.253 176.300 -0.012 0.000 1.071 157 M CA 2.267 57.560 55.300 -0.011 0.000 1.103 157 M CB -0.709 31.887 32.600 -0.007 0.000 1.307 157 M HN 0.153 nan 8.290 nan 0.000 0.409 158 V N 0.225 120.129 119.914 -0.017 0.000 2.283 158 V HA -0.143 3.977 4.120 0.000 0.000 0.243 158 V C 2.509 178.595 176.094 -0.014 0.000 1.039 158 V CA 1.561 63.853 62.300 -0.014 0.000 1.016 158 V CB -1.918 29.896 31.823 -0.016 0.000 0.650 158 V HN 0.650 nan 8.190 nan 0.000 0.449 159 A N 0.506 123.314 122.820 -0.019 0.000 2.054 159 A HA -0.216 4.105 4.320 0.000 0.000 0.225 159 A C -0.845 176.725 177.584 -0.024 0.000 1.209 159 A CA 1.549 53.573 52.037 -0.023 0.000 0.678 159 A CB -2.338 16.644 19.000 -0.031 0.000 0.823 159 A HN 0.511 nan 8.150 nan 0.000 0.484 160 P HA -0.053 nan 4.420 nan 0.000 0.260 160 P C 1.006 178.297 177.300 -0.016 0.000 1.147 160 P CA 1.052 64.139 63.100 -0.020 0.000 0.758 160 P CB 0.377 32.069 31.700 -0.013 0.000 0.744 161 S N 3.031 118.718 115.700 -0.021 0.000 2.380 161 S HA -0.300 4.170 4.470 0.000 0.000 0.229 161 S C 1.671 176.274 174.600 0.005 0.000 1.050 161 S CA 2.241 60.433 58.200 -0.015 0.000 1.100 161 S CB -0.821 62.367 63.200 -0.020 0.000 0.984 161 S HN 0.671 nan 8.310 nan 0.000 0.434 162 D N 0.915 121.321 120.400 0.009 0.000 2.182 162 D HA 0.019 4.659 4.640 0.000 0.000 0.201 162 D C 0.583 176.900 176.300 0.028 0.000 0.986 162 D CA 1.071 55.083 54.000 0.020 0.000 0.847 162 D CB -0.369 40.442 40.800 0.017 0.000 0.942 162 D HN 0.466 nan 8.370 nan 0.000 0.467 163 A N 0.028 122.861 122.820 0.022 0.000 2.450 163 A HA 0.407 4.727 4.320 0.000 0.000 0.255 163 A C 0.569 178.176 177.584 0.038 0.000 1.096 163 A CA -0.243 51.810 52.037 0.027 0.000 0.778 163 A CB 0.239 19.250 19.000 0.018 0.000 1.031 163 A HN 0.218 nan 8.150 nan 0.000 0.494 164 T N 1.212 115.794 114.554 0.047 0.000 2.856 164 T HA 0.416 4.766 4.350 0.000 0.000 0.306 164 T C -0.009 174.718 174.700 0.046 0.000 1.062 164 T CA 0.126 62.262 62.100 0.060 0.000 1.083 164 T CB 0.582 69.492 68.868 0.070 0.000 0.984 164 T HN 0.518 nan 8.240 nan 0.000 0.542 165 V N 2.695 122.644 119.914 0.057 0.000 2.733 165 V HA 0.425 4.545 4.120 0.000 0.000 0.306 165 V C -1.031 175.096 176.094 0.055 0.000 1.084 165 V CA -0.879 61.448 62.300 0.044 0.000 0.905 165 V CB 1.920 33.769 31.823 0.042 0.000 1.010 165 V HN 0.603 nan 8.190 nan 0.000 0.424 166 L N 6.288 127.527 121.223 0.026 0.000 2.280 166 L HA 0.639 4.979 4.340 0.000 0.000 0.287 166 L C -0.517 176.385 176.870 0.053 0.000 1.023 166 L CA 0.002 54.858 54.840 0.026 0.000 0.819 166 L CB 1.138 43.170 42.059 -0.045 0.000 1.212 166 L HN 0.551 nan 8.230 nan 0.000 0.420 167 I N 5.232 125.859 120.570 0.094 0.000 2.307 167 I HA 0.231 4.401 4.170 0.000 0.000 0.289 167 I C -0.616 175.581 176.117 0.134 0.000 1.021 167 I CA -0.533 60.828 61.300 0.102 0.000 1.224 167 I CB 0.743 38.812 38.000 0.116 0.000 1.376 167 I HN 0.622 nan 8.210 nan 0.000 0.470 168 H N 5.373 124.452 119.070 0.016 0.000 2.499 168 H HA 0.858 5.415 4.556 0.000 0.000 0.340 168 H C -0.272 175.073 175.328 0.028 0.000 1.148 168 H CA -0.348 55.709 56.048 0.016 0.000 1.215 168 H CB 1.766 31.527 29.762 -0.002 0.000 1.529 168 H HN 0.712 nan 8.280 nan 0.000 0.510 169 G N 3.351 111.727 108.800 -0.706 0.000 2.352 169 G HA2 0.100 4.061 3.960 0.000 0.000 0.303 169 G HA3 0.100 4.061 3.960 0.000 0.000 0.303 169 G C -1.453 173.313 174.900 -0.224 0.000 1.593 169 G CA -0.914 43.894 45.100 -0.486 0.000 0.963 169 G HN 0.658 nan 8.290 nan 0.000 0.685 170 D N 0.126 120.434 120.400 -0.153 0.000 2.364 170 D HA 0.338 4.978 4.640 0.000 0.000 0.236 170 D C 1.215 177.482 176.300 -0.056 0.000 1.221 170 D CA 0.852 54.819 54.000 -0.054 0.000 0.891 170 D CB 1.156 41.927 40.800 -0.047 0.000 1.190 170 D HN 0.614 nan 8.370 nan 0.000 0.449 171 S N -0.778 114.865 115.700 -0.095 0.000 2.545 171 S HA 0.472 4.942 4.470 0.000 0.000 0.275 171 S C 0.924 175.475 174.600 -0.083 0.000 1.299 171 S CA 0.340 58.464 58.200 -0.127 0.000 1.048 171 S CB 1.096 64.146 63.200 -0.250 0.000 0.938 171 S HN 0.713 nan 8.310 nan 0.000 0.496 172 G N 1.785 110.551 108.800 -0.056 0.000 2.318 172 G HA2 -0.067 3.893 3.960 0.000 0.000 0.172 172 G HA3 -0.067 3.893 3.960 0.000 0.000 0.172 172 G C 0.166 175.051 174.900 -0.026 0.000 1.002 172 G CA 0.081 45.156 45.100 -0.042 0.000 0.697 172 G HN 1.433 nan 8.290 nan 0.000 0.483 173 T N -0.512 114.028 114.554 -0.023 0.000 2.829 173 T HA 0.583 4.933 4.350 0.000 0.000 0.280 173 T C 1.057 175.754 174.700 -0.005 0.000 0.999 173 T CA 0.787 62.877 62.100 -0.016 0.000 0.983 173 T CB 1.396 70.246 68.868 -0.030 0.000 0.968 173 T HN 1.455 nan 8.240 nan 0.000 0.446 174 G N 3.881 112.681 108.800 -0.000 0.000 2.554 174 G HA2 0.018 3.978 3.960 0.000 0.000 0.280 174 G HA3 0.018 3.978 3.960 0.000 0.000 0.280 174 G C 0.900 175.794 174.900 -0.009 0.000 0.635 174 G CA -0.124 44.976 45.100 -0.001 0.000 2.103 174 G HN 0.885 nan 8.290 nan 0.000 0.551 175 K N 0.420 120.829 120.400 0.015 0.000 2.025 175 K HA -0.100 4.220 4.320 0.000 0.000 0.207 175 K C 2.069 178.667 176.600 -0.004 0.000 1.049 175 K CA 1.240 57.545 56.287 0.030 0.000 0.933 175 K CB 0.048 32.601 32.500 0.088 0.000 0.714 175 K HN 0.534 nan 8.250 nan 0.000 0.438 176 E N 1.506 121.728 120.200 0.036 0.000 2.055 176 E HA -0.240 4.110 4.350 0.000 0.000 0.209 176 E C 2.012 178.498 176.600 -0.190 0.000 1.036 176 E CA 1.649 58.013 56.400 -0.060 0.000 0.849 176 E CB -0.203 29.523 29.700 0.044 0.000 0.767 176 E HN 0.167 nan 8.360 nan 0.000 0.461 177 L N 0.091 121.254 121.223 -0.099 0.000 2.034 177 L HA -0.282 4.058 4.340 0.000 0.000 0.217 177 L C 2.500 179.292 176.870 -0.130 0.000 1.077 177 L CA 1.484 56.261 54.840 -0.105 0.000 0.769 177 L CB -0.716 41.303 42.059 -0.067 0.000 0.890 177 L HN 0.206 nan 8.230 nan 0.000 0.435 178 V N -0.570 119.273 119.914 -0.118 0.000 2.759 178 V HA -0.207 3.913 4.120 0.000 0.000 0.256 178 V C 2.624 178.619 176.094 -0.165 0.000 1.080 178 V CA 1.468 63.703 62.300 -0.109 0.000 1.101 178 V CB -1.126 30.654 31.823 -0.071 0.000 0.698 178 V HN 0.464 nan 8.190 nan 0.000 0.477 179 A N 0.483 123.117 122.820 -0.309 0.000 1.872 179 A HA -0.158 4.162 4.320 0.000 0.000 0.214 179 A C 2.339 179.727 177.584 -0.327 0.000 1.187 179 A CA 1.693 53.434 52.037 -0.492 0.000 0.614 179 A CB -0.488 17.707 19.000 -1.343 0.000 0.826 179 A HN 0.413 nan 8.150 nan 0.000 0.442 180 R N 0.054 120.374 120.500 -0.300 0.000 2.122 180 R HA -0.191 4.149 4.340 0.000 0.000 0.236 180 R C 2.308 178.565 176.300 -0.073 0.000 1.129 180 R CA 2.225 58.225 56.100 -0.167 0.000 0.925 180 R CB -1.036 29.183 30.300 -0.136 0.000 0.850 180 R HN 0.462 nan 8.270 nan 0.000 0.431 181 A N 0.197 122.971 122.820 -0.078 0.000 1.997 181 A HA -0.186 4.134 4.320 0.000 0.000 0.221 181 A C 2.240 179.806 177.584 -0.030 0.000 1.172 181 A CA 1.753 53.763 52.037 -0.046 0.000 0.645 181 A CB -0.701 18.266 19.000 -0.054 0.000 0.813 181 A HN 0.334 nan 8.150 nan 0.000 0.454 182 L N -1.905 119.293 121.223 -0.041 0.000 1.973 182 L HA -0.189 4.151 4.340 0.000 0.000 0.208 182 L C 2.735 179.609 176.870 0.007 0.000 1.073 182 L CA 1.702 56.527 54.840 -0.025 0.000 0.746 182 L CB -0.997 41.042 42.059 -0.033 0.000 0.891 182 L HN 0.607 nan 8.230 nan 0.000 0.433 183 H N 0.629 119.655 119.070 -0.073 0.000 2.321 183 H HA -0.259 4.297 4.556 0.000 0.000 0.295 183 H C 2.037 177.341 175.328 -0.040 0.000 1.102 183 H CA 2.137 58.155 56.048 -0.050 0.000 1.266 183 H CB 0.197 29.923 29.762 -0.060 0.000 1.363 183 H HN 0.367 nan 8.280 nan 0.000 0.492 184 A N 0.520 123.416 122.820 0.127 0.000 1.851 184 A HA -0.200 4.120 4.320 0.000 0.000 0.216 184 A C 2.986 180.554 177.584 -0.028 0.000 1.195 184 A CA 1.712 53.788 52.037 0.065 0.000 0.622 184 A CB -1.366 17.666 19.000 0.053 0.000 0.831 184 A HN 0.634 nan 8.150 nan 0.000 0.444 185 C N -0.938 118.345 119.300 -0.028 0.000 2.449 185 C HA 0.122 4.582 4.460 0.000 0.000 0.283 185 C C 2.841 177.803 174.990 -0.047 0.000 1.453 185 C CA 1.046 60.044 59.018 -0.034 0.000 1.779 185 C CB -1.318 26.405 27.740 -0.028 0.000 1.779 185 C HN 0.625 nan 8.230 nan 0.000 0.546 186 S N -0.838 114.820 115.700 -0.071 0.000 3.026 186 S HA 0.469 4.939 4.470 0.000 0.000 0.169 186 S C 1.595 176.149 174.600 -0.078 0.000 0.680 186 S CA 0.577 58.738 58.200 -0.066 0.000 0.826 186 S CB -0.038 63.129 63.200 -0.055 0.000 0.779 186 S HN 0.479 nan 8.310 nan 0.000 0.664 187 A N 0.191 122.950 122.820 -0.102 0.000 2.427 187 A HA 0.442 4.762 4.320 0.000 0.000 0.225 187 A C 0.366 177.884 177.584 -0.111 0.000 1.257 187 A CA -0.205 51.781 52.037 -0.085 0.000 0.985 187 A CB 0.255 19.223 19.000 -0.053 0.000 1.136 187 A HN 0.395 nan 8.150 nan 0.000 0.538 188 R N 0.758 121.138 120.500 -0.200 0.000 2.724 188 R HA 0.231 4.571 4.340 0.000 0.000 0.284 188 R C 0.588 176.646 176.300 -0.402 0.000 1.481 188 R CA 0.565 56.538 56.100 -0.211 0.000 1.652 188 R CB 0.603 30.807 30.300 -0.160 0.000 1.175 188 R HN 0.358 nan 8.270 nan 0.000 0.613 189 S N -0.953 114.615 115.700 -0.220 0.000 2.524 189 S HA -0.054 4.416 4.470 0.000 0.000 0.216 189 S C 0.847 175.477 174.600 0.050 0.000 0.987 189 S CA 0.411 58.527 58.200 -0.140 0.000 0.909 189 S CB 0.132 63.292 63.200 -0.068 0.000 0.781 189 S HN 0.451 nan 8.310 nan 0.000 0.521 190 D N 0.785 121.200 120.400 0.025 0.000 2.388 190 D HA 0.152 4.792 4.640 0.000 0.000 0.208 190 D C 0.688 177.038 176.300 0.083 0.000 1.035 190 D CA -0.021 54.012 54.000 0.054 0.000 0.875 190 D CB -0.159 40.654 40.800 0.023 0.000 0.984 190 D HN 0.278 nan 8.370 nan 0.000 0.508 191 R N 1.416 121.971 120.500 0.092 0.000 2.528 191 R HA 0.425 4.765 4.340 0.000 0.000 0.271 191 R C -2.153 174.270 176.300 0.204 0.000 1.056 191 R CA -1.659 54.508 56.100 0.111 0.000 1.117 191 R CB -0.020 30.326 30.300 0.076 0.000 1.085 191 R HN 0.079 nan 8.270 nan 0.000 0.530 192 P HA -0.042 nan 4.420 nan 0.000 0.271 192 P C -0.907 176.427 177.300 0.057 0.000 1.244 192 P CA -0.139 63.003 63.100 0.069 0.000 0.793 192 P CB 0.572 32.298 31.700 0.043 0.000 0.984 193 L N 1.750 122.901 121.223 -0.119 0.000 2.457 193 L HA 0.244 4.584 4.340 0.000 0.000 0.252 193 L C -0.742 176.078 176.870 -0.083 0.000 1.132 193 L CA -0.803 53.907 54.840 -0.216 0.000 0.938 193 L CB 0.429 42.119 42.059 -0.615 0.000 1.246 193 L HN -0.024 nan 8.230 nan 0.000 0.476 194 V N 2.110 122.012 119.914 -0.020 0.000 2.843 194 V HA 0.460 4.580 4.120 0.000 0.000 0.305 194 V C 0.653 176.752 176.094 0.008 0.000 1.065 194 V CA 0.116 62.405 62.300 -0.017 0.000 1.116 194 V CB 1.101 32.904 31.823 -0.034 0.000 0.968 194 V HN 0.794 nan 8.190 nan 0.000 0.487 195 T N 5.374 119.931 114.554 0.005 0.000 3.548 195 T HA 0.539 4.889 4.350 0.000 0.000 0.329 195 T C -1.090 173.594 174.700 -0.027 0.000 0.960 195 T CA -0.555 61.575 62.100 0.050 0.000 1.041 195 T CB 0.457 69.433 68.868 0.179 0.000 1.065 195 T HN 0.774 nan 8.240 nan 0.000 0.459 196 L N 2.923 124.075 121.223 -0.119 0.000 2.279 196 L HA 0.858 5.198 4.340 0.000 0.000 0.262 196 L C -0.614 176.145 176.870 -0.185 0.000 1.019 196 L CA -1.027 53.738 54.840 -0.125 0.000 0.823 196 L CB 2.012 43.996 42.059 -0.125 0.000 1.358 196 L HN 0.482 nan 8.230 nan 0.000 0.432 197 N N 0.620 119.241 118.700 -0.132 0.000 2.446 197 N HA 0.256 4.996 4.740 0.000 0.000 0.265 197 N C 0.041 175.489 175.510 -0.103 0.000 0.975 197 N CA -0.612 52.361 53.050 -0.129 0.000 0.928 197 N CB 1.693 40.140 38.487 -0.067 0.000 1.160 197 N HN 0.922 nan 8.380 nan 0.000 0.495 198 C N 2.779 122.015 119.300 -0.107 0.000 2.539 198 C HA 0.182 4.642 4.460 0.000 0.000 0.271 198 C C 2.436 177.401 174.990 -0.041 0.000 1.412 198 C CA 0.015 58.988 59.018 -0.076 0.000 1.729 198 C CB -2.058 25.639 27.740 -0.072 0.000 1.739 198 C HN 0.817 nan 8.230 nan 0.000 0.570 199 A N 2.006 124.809 122.820 -0.027 0.000 2.223 199 A HA -0.238 4.082 4.320 0.000 0.000 0.247 199 A C 2.011 179.596 177.584 0.002 0.000 2.041 199 A CA 3.159 55.196 52.037 -0.000 0.000 0.965 199 A CB -1.326 17.674 19.000 0.001 0.000 0.749 199 A HN 1.128 nan 8.150 nan 0.000 0.510 200 A N -1.872 120.944 122.820 -0.006 0.000 2.571 200 A HA 0.573 4.893 4.320 0.000 0.000 0.274 200 A C 0.330 177.906 177.584 -0.014 0.000 1.196 200 A CA -0.350 51.685 52.037 -0.004 0.000 0.957 200 A CB -0.163 18.838 19.000 0.001 0.000 1.150 200 A HN 0.462 nan 8.150 nan 0.000 0.539 201 L N 1.972 123.180 121.223 -0.026 0.000 2.455 201 L HA 0.179 4.519 4.340 0.000 0.000 0.272 201 L C 0.443 177.294 176.870 -0.031 0.000 1.174 201 L CA -0.561 54.259 54.840 -0.034 0.000 0.869 201 L CB -0.187 41.841 42.059 -0.051 0.000 1.130 201 L HN 0.535 nan 8.230 nan 0.000 0.474 202 N N 0.783 119.467 118.700 -0.027 0.000 2.416 202 N HA -0.079 4.662 4.740 0.000 0.000 0.246 202 N C 0.722 176.216 175.510 -0.027 0.000 1.260 202 N CA -0.261 52.776 53.050 -0.021 0.000 0.897 202 N CB 0.440 38.917 38.487 -0.016 0.000 1.110 202 N HN 0.727 nan 8.380 nan 0.000 0.439 203 E N 0.259 120.449 120.200 -0.017 0.000 2.200 203 E HA -0.412 3.938 4.350 0.000 0.000 0.211 203 E C 1.422 178.010 176.600 -0.020 0.000 1.048 203 E CA 2.422 58.813 56.400 -0.014 0.000 0.851 203 E CB -0.152 29.547 29.700 -0.002 0.000 0.747 203 E HN 0.776 nan 8.360 nan 0.000 0.462 204 S N 0.096 115.784 115.700 -0.021 0.000 2.336 204 S HA -0.161 4.309 4.470 0.000 0.000 0.214 204 S C 2.117 176.682 174.600 -0.059 0.000 1.032 204 S CA 1.201 59.386 58.200 -0.026 0.000 1.001 204 S CB -0.841 62.347 63.200 -0.020 0.000 0.953 204 S HN 0.370 nan 8.310 nan 0.000 0.430 205 L N 0.814 121.997 121.223 -0.067 0.000 2.021 205 L HA -0.161 4.179 4.340 0.000 0.000 0.215 205 L C 2.819 179.620 176.870 -0.114 0.000 1.074 205 L CA 1.785 56.567 54.840 -0.095 0.000 0.760 205 L CB -0.792 41.223 42.059 -0.073 0.000 0.889 205 L HN 0.386 nan 8.230 nan 0.000 0.433 206 L N 0.117 121.281 121.223 -0.099 0.000 1.989 206 L HA -0.279 4.061 4.340 0.000 0.000 0.211 206 L C 2.476 179.230 176.870 -0.193 0.000 1.071 206 L CA 2.043 56.804 54.840 -0.132 0.000 0.749 206 L CB -0.461 41.534 42.059 -0.106 0.000 0.890 206 L HN 0.245 nan 8.230 nan 0.000 0.431 207 E N -0.886 119.228 120.200 -0.143 0.000 2.055 207 E HA -0.343 4.007 4.350 0.000 0.000 0.209 207 E C 2.264 178.771 176.600 -0.155 0.000 1.036 207 E CA 2.127 58.451 56.400 -0.127 0.000 0.849 207 E CB -0.452 29.266 29.700 0.029 0.000 0.767 207 E HN 0.594 nan 8.360 nan 0.000 0.461 208 S N -0.033 115.600 115.700 -0.111 0.000 2.359 208 S HA -0.304 4.166 4.470 0.000 0.000 0.222 208 S C 1.985 176.504 174.600 -0.134 0.000 1.038 208 S CA 2.031 60.146 58.200 -0.142 0.000 1.051 208 S CB -0.487 62.484 63.200 -0.381 0.000 0.944 208 S HN 0.378 nan 8.310 nan 0.000 0.433 209 E N 0.388 120.488 120.200 -0.168 0.000 2.130 209 E HA -0.123 4.227 4.350 0.000 0.000 0.196 209 E C 1.973 178.485 176.600 -0.146 0.000 0.998 209 E CA 1.414 57.733 56.400 -0.135 0.000 0.806 209 E CB -0.323 29.295 29.700 -0.136 0.000 0.738 209 E HN 0.579 nan 8.360 nan 0.000 0.459 210 L N -0.970 120.089 121.223 -0.274 0.000 2.022 210 L HA 0.039 4.379 4.340 0.000 0.000 0.204 210 L C 1.077 177.834 176.870 -0.188 0.000 1.076 210 L CA 0.518 55.130 54.840 -0.379 0.000 0.749 210 L CB -0.165 41.408 42.059 -0.811 0.000 0.903 210 L HN 0.110 nan 8.230 nan 0.000 0.439 211 F N -0.980 119.043 119.950 0.121 0.000 2.137 211 F HA 0.362 4.889 4.527 0.000 0.000 0.238 211 F C 1.147 177.010 175.800 0.104 0.000 0.875 211 F CA -0.560 57.514 58.000 0.124 0.000 1.146 211 F CB -0.447 38.603 39.000 0.083 0.000 1.988 211 F HN -0.093 nan 8.300 nan 0.000 0.595 212 G N -1.906 107.091 108.800 0.329 0.000 2.735 212 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 212 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 212 G C -2.036 173.029 174.900 0.276 0.000 1.279 212 G CA -0.322 44.919 45.100 0.234 0.000 1.019 212 G HN 0.769 nan 8.290 nan 0.000 0.497 213 H N -1.968 117.145 119.070 0.072 0.000 3.112 213 H HA 0.630 5.186 4.556 0.000 0.000 0.347 213 H C -1.206 174.145 175.328 0.039 0.000 1.188 213 H CA 0.195 56.276 56.048 0.055 0.000 1.240 213 H CB 1.235 31.028 29.762 0.052 0.000 1.920 213 H HN 0.890 nan 8.280 nan 0.000 0.535 214 E N 1.219 121.258 120.200 -0.267 0.000 2.339 214 E HA 0.537 4.887 4.350 0.000 0.000 0.262 214 E C 1.068 177.484 176.600 -0.306 0.000 0.934 214 E CA -0.086 56.153 56.400 -0.269 0.000 0.802 214 E CB 0.531 30.170 29.700 -0.102 0.000 1.275 214 E HN 0.892 nan 8.360 nan 0.000 0.427 215 K N -0.297 119.986 120.400 -0.194 0.000 2.248 215 K HA -0.111 4.209 4.320 0.000 0.000 0.208 215 K C 1.665 178.219 176.600 -0.075 0.000 1.044 215 K CA 2.374 58.588 56.287 -0.122 0.000 0.933 215 K CB -1.163 31.297 32.500 -0.068 0.000 0.723 215 K HN 1.461 nan 8.250 nan 0.000 0.475 216 G N -0.037 108.728 108.800 -0.058 0.000 3.541 216 G HA2 0.496 4.456 3.960 0.000 0.000 0.253 216 G HA3 0.496 4.456 3.960 0.000 0.000 0.253 216 G C 0.027 174.938 174.900 0.018 0.000 1.017 216 G CA 0.355 45.446 45.100 -0.015 0.000 1.832 216 G HN 0.954 nan 8.290 nan 0.000 0.649 217 A N -0.400 122.442 122.820 0.037 0.000 2.331 217 A HA 0.650 4.970 4.320 0.000 0.000 0.320 217 A C 1.085 178.717 177.584 0.078 0.000 1.138 217 A CA -0.165 51.935 52.037 0.104 0.000 0.790 217 A CB 0.451 19.605 19.000 0.258 0.000 1.206 217 A HN 1.032 nan 8.150 nan 0.000 0.470 218 F N 1.045 121.032 119.950 0.061 0.000 2.271 218 F HA 0.190 4.717 4.527 0.000 0.000 0.302 218 F C 1.461 177.282 175.800 0.034 0.000 1.063 218 F CA 1.912 59.936 58.000 0.040 0.000 1.362 218 F CB -1.376 37.644 39.000 0.032 0.000 1.060 218 F HN 1.089 nan 8.300 nan 0.000 0.521 219 T N -1.026 113.553 114.554 0.040 0.000 2.963 219 T HA 0.537 4.888 4.350 0.000 0.000 0.343 219 T C 1.442 176.164 174.700 0.037 0.000 1.146 219 T CA -0.212 61.907 62.100 0.031 0.000 1.016 219 T CB -0.207 68.676 68.868 0.024 0.000 1.046 219 T HN 1.734 nan 8.240 nan 0.000 0.496 220 G N 1.992 110.810 108.800 0.030 0.000 2.374 220 G HA2 0.017 3.977 3.960 0.000 0.000 0.322 220 G HA3 0.017 3.977 3.960 0.000 0.000 0.322 220 G C 0.672 175.591 174.900 0.031 0.000 0.986 220 G CA 0.965 46.081 45.100 0.027 0.000 0.712 220 G HN 1.732 nan 8.290 nan 0.000 0.525 221 A N -0.619 122.230 122.820 0.049 0.000 2.249 221 A HA 0.669 4.989 4.320 0.000 0.000 0.314 221 A C 0.060 177.660 177.584 0.027 0.000 1.290 221 A CA 0.713 52.780 52.037 0.050 0.000 0.893 221 A CB 0.913 19.960 19.000 0.078 0.000 1.165 221 A HN 1.083 nan 8.150 nan 0.000 0.530 222 D N 1.280 121.678 120.400 -0.003 0.000 2.420 222 D HA 0.676 5.316 4.640 0.000 0.000 0.255 222 D C -0.378 175.900 176.300 -0.038 0.000 1.185 222 D CA 0.219 54.195 54.000 -0.039 0.000 0.904 222 D CB 0.874 41.657 40.800 -0.028 0.000 1.102 222 D HN 1.247 nan 8.370 nan 0.000 0.534 223 K N 1.804 122.167 120.400 -0.061 0.000 2.604 223 K HA 0.552 4.872 4.320 0.000 0.000 0.313 223 K C 0.021 176.580 176.600 -0.068 0.000 1.206 223 K CA -0.602 55.662 56.287 -0.039 0.000 1.059 223 K CB 0.343 32.840 32.500 -0.006 0.000 1.363 223 K HN 0.916 nan 8.250 nan 0.000 0.494 224 R N 0.932 121.382 120.500 -0.084 0.000 2.504 224 R HA 0.422 4.762 4.340 0.000 0.000 0.291 224 R C 0.197 176.478 176.300 -0.031 0.000 0.974 224 R CA 0.884 56.917 56.100 -0.110 0.000 1.077 224 R CB 0.274 30.533 30.300 -0.069 0.000 0.926 224 R HN 0.873 nan 8.270 nan 0.000 0.407 225 R N 3.373 123.879 120.500 0.010 0.000 2.368 225 R HA 0.099 4.439 4.340 0.000 0.000 0.302 225 R C 0.710 177.088 176.300 0.129 0.000 1.002 225 R CA 0.015 56.203 56.100 0.147 0.000 0.929 225 R CB 0.622 31.142 30.300 0.367 0.000 1.073 225 R HN 1.001 nan 8.270 nan 0.000 0.464 226 E N 0.827 121.086 120.200 0.098 0.000 1.999 226 E HA 0.177 4.527 4.350 0.000 0.000 0.194 226 E C 0.828 177.502 176.600 0.124 0.000 0.995 226 E CA 1.856 58.313 56.400 0.094 0.000 0.825 226 E CB 0.020 29.764 29.700 0.074 0.000 0.777 226 E HN 1.060 nan 8.360 nan 0.000 0.459 227 G N -1.730 107.138 108.800 0.112 0.000 2.359 227 G HA2 -0.035 3.925 3.960 0.000 0.000 0.303 227 G HA3 -0.035 3.925 3.960 0.000 0.000 0.303 227 G C -0.248 174.709 174.900 0.094 0.000 1.293 227 G CA -0.199 44.975 45.100 0.123 0.000 0.964 227 G HN 0.048 nan 8.290 nan 0.000 0.531 228 R N -0.978 119.573 120.500 0.086 0.000 2.167 228 R HA 0.306 4.646 4.340 0.000 0.000 0.201 228 R C 2.295 178.634 176.300 0.065 0.000 1.024 228 R CA 0.535 56.648 56.100 0.021 0.000 1.053 228 R CB -0.370 29.879 30.300 -0.084 0.000 0.987 228 R HN 0.450 nan 8.270 nan 0.000 0.493 229 F N 2.005 122.011 119.950 0.094 0.000 2.069 229 F HA -0.291 4.236 4.527 0.000 0.000 0.298 229 F C 2.504 178.358 175.800 0.090 0.000 1.113 229 F CA 1.863 59.931 58.000 0.114 0.000 1.214 229 F CB -0.280 38.835 39.000 0.192 0.000 0.978 229 F HN -0.241 nan 8.300 nan 0.000 0.474 230 V N -0.800 119.298 119.914 0.306 0.000 2.220 230 V HA -0.390 3.730 4.120 0.000 0.000 0.250 230 V C 2.023 178.196 176.094 0.131 0.000 1.056 230 V CA 2.249 64.659 62.300 0.183 0.000 1.016 230 V CB -1.460 30.448 31.823 0.142 0.000 0.639 230 V HN 0.434 nan 8.190 nan 0.000 0.446 231 E N 1.097 121.358 120.200 0.102 0.000 2.352 231 E HA -0.267 4.083 4.350 0.000 0.000 0.203 231 E C 1.805 178.441 176.600 0.060 0.000 1.024 231 E CA 1.417 57.856 56.400 0.065 0.000 0.842 231 E CB -0.254 29.472 29.700 0.042 0.000 0.753 231 E HN 0.755 nan 8.360 nan 0.000 0.508 232 A N 0.291 123.157 122.820 0.077 0.000 2.343 232 A HA 0.022 4.342 4.320 0.000 0.000 0.223 232 A C 0.478 178.123 177.584 0.101 0.000 1.214 232 A CA -0.153 51.928 52.037 0.073 0.000 0.900 232 A CB 0.309 19.333 19.000 0.040 0.000 0.942 232 A HN 0.178 nan 8.150 nan 0.000 0.507 233 D N 1.125 121.596 120.400 0.117 0.000 2.854 233 D HA 0.188 4.828 4.640 0.000 0.000 0.243 233 D C 1.335 177.687 176.300 0.086 0.000 1.243 233 D CA 1.983 56.051 54.000 0.113 0.000 0.883 233 D CB -0.374 40.484 40.800 0.097 0.000 1.145 233 D HN 0.720 nan 8.370 nan 0.000 0.555 234 G N 2.179 111.031 108.800 0.087 0.000 2.141 234 G HA2 -0.150 3.810 3.960 0.000 0.000 0.242 234 G HA3 -0.150 3.810 3.960 0.000 0.000 0.242 234 G C 0.626 175.566 174.900 0.067 0.000 0.982 234 G CA 0.392 45.531 45.100 0.066 0.000 0.662 234 G HN 0.872 nan 8.290 nan 0.000 0.527 235 G N -1.661 107.191 108.800 0.086 0.000 3.356 235 G HA2 0.726 4.686 3.960 0.000 0.000 0.178 235 G HA3 0.726 4.686 3.960 0.000 0.000 0.178 235 G C -0.580 174.391 174.900 0.120 0.000 1.130 235 G CA 0.612 45.774 45.100 0.104 0.000 0.800 235 G HN 0.865 nan 8.290 nan 0.000 0.669 236 T N 0.475 115.121 114.554 0.153 0.000 3.109 236 T HA 0.456 4.806 4.350 0.000 0.000 0.311 236 T C -1.563 173.200 174.700 0.105 0.000 1.011 236 T CA -0.241 61.957 62.100 0.163 0.000 1.026 236 T CB 1.865 70.925 68.868 0.319 0.000 1.047 236 T HN 0.432 nan 8.240 nan 0.000 0.448 237 L N 4.011 125.268 121.223 0.056 0.000 2.295 237 L HA 0.803 5.143 4.340 0.000 0.000 0.285 237 L C -1.398 175.519 176.870 0.077 0.000 1.035 237 L CA -0.768 54.052 54.840 -0.034 0.000 0.806 237 L CB 0.723 42.618 42.059 -0.272 0.000 1.214 237 L HN 0.653 nan 8.230 nan 0.000 0.426 238 F N 6.438 126.328 119.950 -0.099 0.000 2.532 238 F HA 0.571 5.098 4.527 0.000 0.000 0.365 238 F C -1.547 174.210 175.800 -0.072 0.000 1.112 238 F CA -0.979 56.982 58.000 -0.064 0.000 1.082 238 F CB 0.709 39.682 39.000 -0.044 0.000 1.319 238 F HN 0.304 nan 8.300 nan 0.000 0.457 239 L N 5.168 126.049 121.223 -0.569 0.000 2.276 239 L HA 0.423 4.763 4.340 0.000 0.000 0.286 239 L C -0.273 176.129 176.870 -0.779 0.000 1.061 239 L CA -0.298 54.211 54.840 -0.551 0.000 0.807 239 L CB 0.773 42.668 42.059 -0.273 0.000 1.177 239 L HN 0.441 nan 8.230 nan 0.000 0.429 240 D N 2.606 122.602 120.400 -0.673 0.000 2.248 240 D HA 0.248 4.888 4.640 0.000 0.000 0.246 240 D C -0.420 175.784 176.300 -0.160 0.000 1.027 240 D CA -0.294 53.439 54.000 -0.446 0.000 0.853 240 D CB 1.111 41.706 40.800 -0.343 0.000 1.243 240 D HN 0.567 nan 8.370 nan 0.000 0.462 241 E N 1.892 122.067 120.200 -0.043 0.000 2.313 241 E HA -0.220 4.130 4.350 0.000 0.000 0.190 241 E C 0.485 177.083 176.600 -0.003 0.000 1.406 241 E CA 0.045 56.466 56.400 0.035 0.000 0.668 241 E CB -0.872 28.869 29.700 0.070 0.000 1.135 241 E HN 0.526 nan 8.360 nan 0.000 0.375 242 I N -0.574 119.992 120.570 -0.006 0.000 3.228 242 I HA 0.016 4.186 4.170 0.000 0.000 0.279 242 I C 2.151 178.326 176.117 0.097 0.000 1.221 242 I CA 0.974 62.295 61.300 0.035 0.000 1.458 242 I CB 0.240 38.273 38.000 0.054 0.000 1.105 242 I HN 0.401 nan 8.210 nan 0.000 0.445 243 G N 0.097 108.910 108.800 0.023 0.000 2.564 243 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 243 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 243 G C 0.468 175.420 174.900 0.086 0.000 1.124 243 G CA 0.923 46.027 45.100 0.008 0.000 0.764 243 G HN 0.402 nan 8.290 nan 0.000 0.550 244 D N -0.345 120.101 120.400 0.078 0.000 2.513 244 D HA 0.142 4.782 4.640 0.000 0.000 0.222 244 D C 1.235 177.576 176.300 0.067 0.000 1.210 244 D CA -0.543 53.501 54.000 0.074 0.000 0.825 244 D CB 0.328 41.153 40.800 0.041 0.000 1.037 244 D HN 0.495 nan 8.370 nan 0.000 0.506 245 I N -0.265 120.351 120.570 0.077 0.000 2.892 245 I HA 0.170 4.340 4.170 0.000 0.000 0.287 245 I C 0.848 176.969 176.117 0.008 0.000 1.205 245 I CA -0.701 60.616 61.300 0.029 0.000 1.409 245 I CB 0.573 38.586 38.000 0.022 0.000 1.367 245 I HN -0.111 nan 8.210 nan 0.000 0.597 246 S N 4.290 119.987 115.700 -0.006 0.000 2.593 246 S HA 0.280 4.750 4.470 0.000 0.000 0.269 246 S C -1.378 173.198 174.600 -0.041 0.000 1.334 246 S CA -0.940 57.251 58.200 -0.014 0.000 1.015 246 S CB 0.843 64.039 63.200 -0.007 0.000 0.912 246 S HN 0.646 nan 8.310 nan 0.000 0.541 247 P HA -0.241 nan 4.420 nan 0.000 0.212 247 P C 1.849 179.114 177.300 -0.059 0.000 1.174 247 P CA 1.119 64.174 63.100 -0.075 0.000 0.934 247 P CB -0.196 31.477 31.700 -0.045 0.000 0.791 248 L N -1.453 119.754 121.223 -0.026 0.000 2.030 248 L HA -0.256 4.084 4.340 0.000 0.000 0.222 248 L C 2.655 179.535 176.870 0.018 0.000 1.082 248 L CA 2.244 57.082 54.840 -0.003 0.000 0.785 248 L CB -0.600 41.466 42.059 0.011 0.000 0.895 248 L HN -0.057 nan 8.230 nan 0.000 0.439 249 M N -1.097 118.517 119.600 0.024 0.000 2.202 249 M HA -0.245 4.235 4.480 0.000 0.000 0.262 249 M C 2.086 178.406 176.300 0.033 0.000 1.063 249 M CA 1.675 57.011 55.300 0.060 0.000 1.097 249 M CB -1.086 31.530 32.600 0.027 0.000 1.382 249 M HN 0.445 nan 8.290 nan 0.000 0.413 250 Q N -0.098 119.666 119.800 -0.061 0.000 1.993 250 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 250 Q C 2.285 178.243 176.000 -0.071 0.000 0.984 250 Q CA 1.599 57.315 55.803 -0.145 0.000 0.837 250 Q CB -0.485 28.049 28.738 -0.341 0.000 0.902 250 Q HN 0.311 nan 8.270 nan 0.000 0.423 251 V N 1.438 121.315 119.914 -0.061 0.000 2.250 251 V HA -0.367 3.753 4.120 0.000 0.000 0.253 251 V C 2.331 178.415 176.094 -0.016 0.000 1.065 251 V CA 2.235 64.513 62.300 -0.037 0.000 1.039 251 V CB -0.695 31.109 31.823 -0.032 0.000 0.647 251 V HN 0.348 nan 8.190 nan 0.000 0.446 252 R N -0.767 119.748 120.500 0.025 0.000 2.082 252 R HA -0.172 4.168 4.340 0.000 0.000 0.234 252 R C 2.283 178.606 176.300 0.037 0.000 1.136 252 R CA 1.771 57.875 56.100 0.007 0.000 0.935 252 R CB -0.883 29.514 30.300 0.162 0.000 0.842 252 R HN 0.389 nan 8.270 nan 0.000 0.430 253 L N 1.552 122.902 121.223 0.213 0.000 2.137 253 L HA -0.212 4.128 4.340 0.000 0.000 0.213 253 L C 2.058 178.986 176.870 0.096 0.000 1.085 253 L CA 1.511 56.501 54.840 0.249 0.000 0.760 253 L CB -0.681 41.505 42.059 0.211 0.000 0.893 253 L HN 0.158 nan 8.230 nan 0.000 0.434 254 L N -0.079 121.164 121.223 0.033 0.000 1.948 254 L HA -0.215 4.125 4.340 0.000 0.000 0.212 254 L C 2.714 179.563 176.870 -0.034 0.000 1.074 254 L CA 1.940 56.785 54.840 0.008 0.000 0.753 254 L CB -1.014 41.041 42.059 -0.006 0.000 0.888 254 L HN 0.290 nan 8.230 nan 0.000 0.432 255 R N -0.353 120.102 120.500 -0.075 0.000 2.134 255 R HA -0.267 4.073 4.340 0.000 0.000 0.248 255 R C 2.171 178.366 176.300 -0.176 0.000 1.143 255 R CA 1.691 57.719 56.100 -0.120 0.000 0.957 255 R CB -1.038 29.171 30.300 -0.152 0.000 0.867 255 R HN 0.603 nan 8.270 nan 0.000 0.441 256 A N 1.430 124.099 122.820 -0.252 0.000 1.882 256 A HA -0.264 4.056 4.320 0.000 0.000 0.220 256 A C 2.215 179.643 177.584 -0.260 0.000 1.253 256 A CA 2.166 53.962 52.037 -0.401 0.000 0.664 256 A CB -0.795 17.930 19.000 -0.457 0.000 0.838 256 A HN 0.293 nan 8.150 nan 0.000 0.460 257 I N -1.523 118.984 120.570 -0.104 0.000 2.353 257 I HA -0.206 3.964 4.170 0.000 0.000 0.248 257 I C 2.720 178.823 176.117 -0.023 0.000 1.119 257 I CA 1.465 62.755 61.300 -0.017 0.000 1.417 257 I CB -0.344 37.693 38.000 0.062 0.000 1.078 257 I HN 0.439 nan 8.210 nan 0.000 0.421 258 Q N 1.881 121.661 119.800 -0.033 0.000 1.975 258 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 258 Q C 0.535 176.513 176.000 -0.036 0.000 0.990 258 Q CA 1.588 57.377 55.803 -0.023 0.000 0.845 258 Q CB 0.045 28.766 28.738 -0.028 0.000 0.913 258 Q HN 0.615 nan 8.270 nan 0.000 0.420 259 E N -0.882 119.281 120.200 -0.063 0.000 2.220 259 E HA 0.283 4.633 4.350 0.000 0.000 0.256 259 E C -0.279 176.267 176.600 -0.090 0.000 0.881 259 E CA -0.708 55.655 56.400 -0.063 0.000 0.766 259 E CB 1.027 30.692 29.700 -0.059 0.000 1.187 259 E HN 0.007 nan 8.360 nan 0.000 0.419 260 R N 1.608 122.064 120.500 -0.072 0.000 2.524 260 R HA -0.175 4.165 4.340 0.000 0.000 0.256 260 R C -0.235 175.996 176.300 -0.115 0.000 1.231 260 R CA 0.932 56.983 56.100 -0.082 0.000 1.118 260 R CB -1.065 29.211 30.300 -0.039 0.000 0.825 260 R HN 0.687 nan 8.270 nan 0.000 0.514 261 E N -0.463 119.657 120.200 -0.134 0.000 2.342 261 E HA 0.363 4.713 4.350 0.000 0.000 0.257 261 E C -0.572 175.894 176.600 -0.224 0.000 1.150 261 E CA -0.492 55.823 56.400 -0.143 0.000 0.926 261 E CB 1.334 30.963 29.700 -0.118 0.000 1.074 261 E HN -0.247 nan 8.360 nan 0.000 0.449 262 V N 2.120 121.917 119.914 -0.194 0.000 2.674 262 V HA 0.052 4.173 4.120 0.000 0.000 0.279 262 V C -1.076 174.917 176.094 -0.168 0.000 1.051 262 V CA -0.695 61.451 62.300 -0.257 0.000 0.912 262 V CB 1.286 33.023 31.823 -0.143 0.000 1.044 262 V HN 0.591 nan 8.190 nan 0.000 0.464 263 Q N 2.970 122.644 119.800 -0.209 0.000 2.286 263 Q HA 0.619 4.959 4.340 0.000 0.000 0.257 263 Q C 0.650 176.630 176.000 -0.035 0.000 0.941 263 Q CA -0.266 55.474 55.803 -0.104 0.000 0.912 263 Q CB 1.110 29.787 28.738 -0.101 0.000 1.192 263 Q HN 0.812 nan 8.270 nan 0.000 0.410 264 R N 1.165 121.683 120.500 0.030 0.000 2.694 264 R HA 0.388 4.728 4.340 0.000 0.000 0.268 264 R C 0.417 176.780 176.300 0.105 0.000 1.061 264 R CA 0.352 56.512 56.100 0.100 0.000 1.133 264 R CB -0.749 29.602 30.300 0.084 0.000 1.020 264 R HN 0.733 nan 8.270 nan 0.000 0.475 265 V N 1.538 121.553 119.914 0.169 0.000 2.357 265 V HA 0.456 4.576 4.120 0.000 0.000 0.239 265 V C 1.232 177.393 176.094 0.111 0.000 1.168 265 V CA 1.486 63.880 62.300 0.156 0.000 1.262 265 V CB -1.128 30.816 31.823 0.203 0.000 1.314 265 V HN 1.574 nan 8.190 nan 0.000 0.486 266 G N 2.594 111.433 108.800 0.066 0.000 2.341 266 G HA2 0.342 4.302 3.960 0.000 0.000 0.059 266 G HA3 0.342 4.302 3.960 0.000 0.000 0.059 266 G C 0.357 175.268 174.900 0.020 0.000 0.897 266 G CA 0.584 45.707 45.100 0.039 0.000 1.142 266 G HN 1.707 nan 8.290 nan 0.000 0.433 267 S N 0.192 115.899 115.700 0.012 0.000 2.634 267 S HA 0.327 4.797 4.470 0.000 0.000 0.254 267 S C 0.560 175.158 174.600 -0.003 0.000 1.299 267 S CA 0.475 58.676 58.200 0.002 0.000 0.974 267 S CB 0.565 63.765 63.200 -0.000 0.000 1.001 267 S HN 0.471 nan 8.310 nan 0.000 0.584 268 N N 1.175 119.869 118.700 -0.009 0.000 2.906 268 N HA 0.072 4.812 4.740 0.000 0.000 0.282 268 N C -0.287 175.213 175.510 -0.018 0.000 1.293 268 N CA 0.119 53.158 53.050 -0.018 0.000 1.059 268 N CB -0.569 37.907 38.487 -0.018 0.000 1.388 268 N HN 0.480 nan 8.380 nan 0.000 0.533 269 Q N 0.249 120.041 119.800 -0.012 0.000 2.828 269 Q HA -0.019 4.321 4.340 0.000 0.000 0.234 269 Q C -0.254 175.732 176.000 -0.024 0.000 1.348 269 Q CA 0.410 56.208 55.803 -0.009 0.000 0.878 269 Q CB -0.486 28.256 28.738 0.005 0.000 1.721 269 Q HN 0.257 nan 8.270 nan 0.000 0.550 270 T N 2.194 116.730 114.554 -0.030 0.000 2.902 270 T HA 0.233 4.583 4.350 0.000 0.000 0.301 270 T C 0.197 174.877 174.700 -0.032 0.000 1.012 270 T CA 0.466 62.541 62.100 -0.043 0.000 1.151 270 T CB 0.205 69.050 68.868 -0.038 0.000 0.946 270 T HN 0.332 nan 8.240 nan 0.000 0.542 271 I N 3.387 123.933 120.570 -0.040 0.000 2.586 271 I HA 0.178 4.348 4.170 0.000 0.000 0.281 271 I C 0.404 176.502 176.117 -0.032 0.000 1.145 271 I CA -0.657 60.632 61.300 -0.019 0.000 1.073 271 I CB 1.664 39.665 38.000 0.001 0.000 1.238 271 I HN 0.645 nan 8.210 nan 0.000 0.461 272 S N 5.934 121.618 115.700 -0.026 0.000 2.624 272 S HA 0.814 5.284 4.470 0.000 0.000 0.263 272 S C -0.042 174.553 174.600 -0.010 0.000 1.287 272 S CA -0.329 57.851 58.200 -0.033 0.000 0.990 272 S CB 2.022 65.208 63.200 -0.024 0.000 0.950 272 S HN 0.652 nan 8.310 nan 0.000 0.561 273 V N -2.363 117.546 119.914 -0.009 0.000 3.195 273 V HA 0.708 4.828 4.120 0.000 0.000 0.304 273 V C -1.931 174.188 176.094 0.042 0.000 1.445 273 V CA -0.694 61.627 62.300 0.034 0.000 1.058 273 V CB 1.819 33.684 31.823 0.071 0.000 1.089 273 V HN 1.024 nan 8.190 nan 0.000 0.464 274 D N 0.562 121.009 120.400 0.079 0.000 2.328 274 D HA 0.543 5.183 4.640 0.000 0.000 0.243 274 D C -1.627 174.742 176.300 0.115 0.000 1.324 274 D CA 0.108 54.155 54.000 0.079 0.000 0.966 274 D CB 1.712 42.544 40.800 0.053 0.000 1.324 274 D HN 0.623 nan 8.370 nan 0.000 0.549 275 V N 2.971 122.982 119.914 0.162 0.000 2.769 275 V HA 0.535 4.655 4.120 0.000 0.000 0.312 275 V C 0.277 176.469 176.094 0.163 0.000 1.061 275 V CA -0.996 61.418 62.300 0.190 0.000 0.931 275 V CB 2.320 34.334 31.823 0.318 0.000 1.010 275 V HN 0.412 nan 8.190 nan 0.000 0.433 276 R N 2.914 123.490 120.500 0.127 0.000 2.229 276 R HA 0.561 4.901 4.340 0.000 0.000 0.328 276 R C -1.436 174.938 176.300 0.123 0.000 1.009 276 R CA -0.534 55.630 56.100 0.107 0.000 0.864 276 R CB 1.192 31.535 30.300 0.072 0.000 1.085 276 R HN 0.598 nan 8.270 nan 0.000 0.453 277 L N 5.783 127.086 121.223 0.132 0.000 2.325 277 L HA 0.526 4.866 4.340 0.000 0.000 0.279 277 L C -0.925 176.025 176.870 0.132 0.000 1.054 277 L CA -0.307 54.614 54.840 0.134 0.000 0.804 277 L CB 1.408 43.570 42.059 0.172 0.000 1.200 277 L HN 0.655 nan 8.230 nan 0.000 0.436 278 I N 4.855 125.527 120.570 0.169 0.000 2.531 278 I HA 0.541 4.711 4.170 0.000 0.000 0.283 278 I C -0.542 175.750 176.117 0.291 0.000 1.083 278 I CA -0.366 61.074 61.300 0.234 0.000 1.071 278 I CB 1.671 39.845 38.000 0.291 0.000 1.210 278 I HN 0.745 nan 8.210 nan 0.000 0.450 279 A N 4.789 127.710 122.820 0.168 0.000 2.306 279 A HA 0.982 5.302 4.320 0.000 0.000 0.330 279 A C -0.508 177.160 177.584 0.140 0.000 1.146 279 A CA -0.441 51.643 52.037 0.077 0.000 0.827 279 A CB 1.477 20.503 19.000 0.045 0.000 1.178 279 A HN 0.772 nan 8.150 nan 0.000 0.490 280 A N 0.257 123.122 122.820 0.074 0.000 2.475 280 A HA 0.898 5.218 4.320 0.000 0.000 0.301 280 A C -0.377 177.251 177.584 0.074 0.000 1.059 280 A CA -0.006 52.112 52.037 0.135 0.000 0.710 280 A CB 1.744 20.899 19.000 0.259 0.000 1.288 280 A HN 1.817 nan 8.150 nan 0.000 0.408 281 T N -0.288 114.327 114.554 0.102 0.000 2.775 281 T HA 0.444 4.794 4.350 0.000 0.000 0.320 281 T C -0.793 173.987 174.700 0.135 0.000 1.597 281 T CA -0.125 62.024 62.100 0.081 0.000 1.022 281 T CB 0.904 69.763 68.868 -0.014 0.000 1.485 281 T HN 1.152 nan 8.240 nan 0.000 0.494 282 H N 1.434 120.540 119.070 0.059 0.000 2.486 282 H HA 0.523 5.079 4.556 0.000 0.000 0.284 282 H C 0.307 175.698 175.328 0.106 0.000 1.103 282 H CA -0.594 55.480 56.048 0.044 0.000 1.089 282 H CB 0.180 29.941 29.762 -0.002 0.000 1.603 282 H HN 0.246 nan 8.280 nan 0.000 0.557 283 R N 0.426 120.832 120.500 -0.155 0.000 2.828 283 R HA 0.143 4.483 4.340 0.000 0.000 0.264 283 R C -0.332 175.948 176.300 -0.033 0.000 1.022 283 R CA -0.797 55.245 56.100 -0.096 0.000 1.021 283 R CB 1.306 31.480 30.300 -0.210 0.000 1.163 283 R HN 0.036 nan 8.270 nan 0.000 0.494 284 D N 2.641 123.007 120.400 -0.056 0.000 2.600 284 D HA -0.021 4.619 4.640 0.000 0.000 0.226 284 D C 1.009 177.204 176.300 -0.176 0.000 1.119 284 D CA -0.011 53.910 54.000 -0.133 0.000 1.051 284 D CB 0.421 41.173 40.800 -0.081 0.000 1.106 284 D HN 0.309 nan 8.370 nan 0.000 0.491 285 L N 2.948 124.043 121.223 -0.213 0.000 2.113 285 L HA -0.318 4.022 4.340 0.000 0.000 0.221 285 L C 2.483 179.205 176.870 -0.247 0.000 1.084 285 L CA 2.304 56.984 54.840 -0.267 0.000 0.787 285 L CB -0.799 41.150 42.059 -0.183 0.000 0.893 285 L HN 0.433 nan 8.230 nan 0.000 0.440 286 A N -1.511 121.198 122.820 -0.186 0.000 1.908 286 A HA -0.269 4.051 4.320 0.000 0.000 0.218 286 A C 2.269 179.684 177.584 -0.283 0.000 1.181 286 A CA 1.912 53.726 52.037 -0.372 0.000 0.627 286 A CB -0.533 18.334 19.000 -0.221 0.000 0.818 286 A HN 0.461 nan 8.150 nan 0.000 0.445 287 E N -0.086 120.005 120.200 -0.182 0.000 2.028 287 E HA -0.160 4.191 4.350 0.000 0.000 0.191 287 E C 1.891 178.424 176.600 -0.112 0.000 0.988 287 E CA 1.577 57.902 56.400 -0.125 0.000 0.799 287 E CB -0.365 29.285 29.700 -0.084 0.000 0.755 287 E HN 0.550 nan 8.360 nan 0.000 0.447 288 E N -0.421 119.709 120.200 -0.117 0.000 2.136 288 E HA -0.199 4.151 4.350 0.000 0.000 0.202 288 E C 1.979 178.570 176.600 -0.016 0.000 1.019 288 E CA 1.665 58.032 56.400 -0.055 0.000 0.819 288 E CB -0.299 29.349 29.700 -0.085 0.000 0.739 288 E HN 0.172 nan 8.360 nan 0.000 0.458 289 V N 0.359 120.212 119.914 -0.101 0.000 2.233 289 V HA -0.322 3.798 4.120 0.000 0.000 0.247 289 V C 2.355 178.402 176.094 -0.078 0.000 1.050 289 V CA 2.198 64.447 62.300 -0.085 0.000 1.010 289 V CB -0.962 30.677 31.823 -0.307 0.000 0.637 289 V HN 0.450 nan 8.190 nan 0.000 0.444 290 S N 1.134 116.766 115.700 -0.114 0.000 2.402 290 S HA -0.064 4.406 4.470 0.000 0.000 0.229 290 S C 2.039 176.614 174.600 -0.043 0.000 1.021 290 S CA 1.099 59.253 58.200 -0.077 0.000 0.974 290 S CB -0.586 62.565 63.200 -0.081 0.000 0.800 290 S HN 0.595 nan 8.310 nan 0.000 0.484 291 A N 1.401 124.199 122.820 -0.037 0.000 2.125 291 A HA 0.397 4.717 4.320 0.000 0.000 0.219 291 A C 1.947 179.529 177.584 -0.003 0.000 1.156 291 A CA 1.036 53.063 52.037 -0.016 0.000 0.671 291 A CB -1.393 17.601 19.000 -0.011 0.000 0.794 291 A HN 1.581 nan 8.150 nan 0.000 0.459 292 G N -1.411 107.391 108.800 0.002 0.000 2.136 292 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 292 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 292 G C 0.761 175.678 174.900 0.028 0.000 0.989 292 G CA 0.499 45.606 45.100 0.012 0.000 0.682 292 G HN 0.570 nan 8.290 nan 0.000 0.522 293 R N -1.457 119.076 120.500 0.056 0.000 2.362 293 R HA 0.488 4.828 4.340 0.000 0.000 0.227 293 R C 0.296 176.681 176.300 0.140 0.000 0.905 293 R CA 0.299 56.444 56.100 0.075 0.000 1.067 293 R CB 0.550 30.894 30.300 0.073 0.000 1.078 293 R HN 0.413 nan 8.270 nan 0.000 0.516 294 F N 0.854 120.788 119.950 -0.026 0.000 2.645 294 F HA 0.385 4.911 4.527 -0.000 0.000 0.310 294 F C -1.036 174.751 175.800 -0.022 0.000 1.102 294 F CA -1.286 56.706 58.000 -0.013 0.000 0.952 294 F CB 1.352 40.346 39.000 -0.010 0.000 1.326 294 F HN -0.265 nan 8.300 nan 0.000 0.456 295 R N 3.078 123.540 120.500 -0.063 0.000 2.598 295 R HA 0.442 4.782 4.340 0.000 0.000 0.279 295 R C 0.155 176.564 176.300 0.183 0.000 0.984 295 R CA -0.812 55.314 56.100 0.043 0.000 0.999 295 R CB 1.519 31.778 30.300 -0.069 0.000 1.114 295 R HN 0.778 nan 8.270 nan 0.000 0.493 296 Q N 1.054 120.913 119.800 0.098 0.000 1.975 296 Q HA -0.251 4.089 4.340 0.000 0.000 0.205 296 Q C 1.268 177.410 176.000 0.236 0.000 0.990 296 Q CA 2.544 58.402 55.803 0.092 0.000 0.845 296 Q CB -0.232 28.585 28.738 0.131 0.000 0.913 296 Q HN 0.851 nan 8.270 nan 0.000 0.420 297 D N 0.608 121.128 120.400 0.200 0.000 2.160 297 D HA -0.262 4.378 4.640 0.000 0.000 0.189 297 D C 1.691 178.108 176.300 0.194 0.000 1.003 297 D CA 1.323 55.437 54.000 0.190 0.000 0.846 297 D CB -0.748 40.113 40.800 0.102 0.000 0.949 297 D HN 0.186 nan 8.370 nan 0.000 0.446 298 L N -0.969 120.342 121.223 0.146 0.000 2.079 298 L HA -0.095 4.245 4.340 0.000 0.000 0.210 298 L C 2.332 179.401 176.870 0.331 0.000 1.081 298 L CA 1.488 56.433 54.840 0.175 0.000 0.752 298 L CB -1.231 40.847 42.059 0.030 0.000 0.896 298 L HN 0.284 nan 8.230 nan 0.000 0.433 299 Y N -1.249 119.223 120.300 0.287 0.000 2.163 299 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 299 Y C 2.241 178.194 175.900 0.088 0.000 1.136 299 Y CA 1.757 59.964 58.100 0.179 0.000 1.147 299 Y CB -0.588 37.855 38.460 -0.028 0.000 0.987 299 Y HN 0.220 nan 8.280 nan 0.000 0.509 300 Y N -0.081 120.407 120.300 0.313 0.000 2.639 300 Y HA -0.102 4.448 4.550 -0.000 0.000 0.297 300 Y C 1.975 177.901 175.900 0.044 0.000 1.151 300 Y CA 0.169 58.366 58.100 0.162 0.000 1.335 300 Y CB 0.152 38.730 38.460 0.196 0.000 0.994 300 Y HN 0.062 nan 8.280 nan 0.000 0.548 301 R N -0.886 119.726 120.500 0.186 0.000 2.335 301 R HA 0.153 4.493 4.340 0.000 0.000 0.210 301 R C 1.467 177.809 176.300 0.069 0.000 0.892 301 R CA 0.284 56.454 56.100 0.117 0.000 1.048 301 R CB 0.320 30.689 30.300 0.116 0.000 1.067 301 R HN 0.408 nan 8.270 nan 0.000 0.524 302 L N -0.133 121.103 121.223 0.022 0.000 2.269 302 L HA 0.091 4.431 4.340 0.000 0.000 0.200 302 L C 1.204 178.016 176.870 -0.097 0.000 1.069 302 L CA 0.427 55.259 54.840 -0.013 0.000 0.804 302 L CB -0.110 41.950 42.059 0.002 0.000 0.987 302 L HN -0.014 nan 8.230 nan 0.000 0.468 303 N N 0.126 118.671 118.700 -0.258 0.000 2.683 303 N HA -0.020 4.720 4.740 0.000 0.000 0.256 303 N C 0.960 176.409 175.510 -0.102 0.000 1.270 303 N CA 0.112 52.992 53.050 -0.283 0.000 0.954 303 N CB 0.084 38.168 38.487 -0.671 0.000 1.289 303 N HN -0.028 nan 8.380 nan 0.000 0.508 304 V N -0.893 119.001 119.914 -0.034 0.000 2.221 304 V HA -0.054 4.066 4.120 0.000 0.000 0.242 304 V C 0.632 176.727 176.094 0.003 0.000 1.041 304 V CA 1.012 63.317 62.300 0.008 0.000 0.995 304 V CB 0.003 31.838 31.823 0.019 0.000 0.635 304 V HN 0.185 nan 8.190 nan 0.000 0.448 305 V N 0.693 120.607 119.914 -0.000 0.000 2.334 305 V HA 0.741 4.861 4.120 0.000 0.000 0.281 305 V C -0.127 175.964 176.094 -0.005 0.000 1.016 305 V CA -0.302 61.999 62.300 0.001 0.000 0.832 305 V CB 0.907 32.732 31.823 0.004 0.000 0.999 305 V HN 0.402 nan 8.190 nan 0.000 0.439 306 A N 6.887 129.704 122.820 -0.006 0.000 2.303 306 A HA 0.870 5.190 4.320 0.000 0.000 0.320 306 A C -0.673 176.914 177.584 0.005 0.000 1.192 306 A CA -0.479 51.556 52.037 -0.003 0.000 0.821 306 A CB 0.659 19.652 19.000 -0.012 0.000 1.188 306 A HN 0.759 nan 8.150 nan 0.000 0.492 307 I N 1.596 122.173 120.570 0.012 0.000 2.412 307 I HA 0.338 4.508 4.170 0.000 0.000 0.296 307 I C 0.137 176.272 176.117 0.031 0.000 0.987 307 I CA -0.400 60.897 61.300 -0.005 0.000 1.180 307 I CB 1.821 39.809 38.000 -0.020 0.000 1.340 307 I HN 0.671 nan 8.210 nan 0.000 0.455 308 E N 7.009 127.219 120.200 0.017 0.000 2.129 308 E HA 0.252 4.602 4.350 0.000 0.000 0.268 308 E C -1.197 175.399 176.600 -0.007 0.000 0.900 308 E CA -0.880 55.547 56.400 0.046 0.000 0.755 308 E CB 1.335 31.085 29.700 0.083 0.000 1.117 308 E HN 0.359 nan 8.360 nan 0.000 0.410 309 M N 6.613 126.193 119.600 -0.034 0.000 2.194 309 M HA 0.260 4.740 4.480 0.000 0.000 0.347 309 M C -2.196 174.075 176.300 -0.049 0.000 1.439 309 M CA -2.794 52.479 55.300 -0.044 0.000 1.131 309 M CB 0.383 32.956 32.600 -0.045 0.000 1.733 309 M HN 0.239 nan 8.290 nan 0.000 0.467 310 P HA 0.191 nan 4.420 nan 0.000 0.274 310 P C -0.616 176.658 177.300 -0.044 0.000 1.231 310 P CA -0.264 62.817 63.100 -0.032 0.000 0.790 310 P CB 0.491 32.180 31.700 -0.018 0.000 0.951 311 S N 1.298 116.964 115.700 -0.055 0.000 2.634 311 S HA 0.149 4.619 4.470 0.000 0.000 0.261 311 S C 1.625 176.189 174.600 -0.060 0.000 1.271 311 S CA -0.751 57.412 58.200 -0.061 0.000 0.985 311 S CB 0.141 63.294 63.200 -0.079 0.000 0.968 311 S HN 0.439 nan 8.310 nan 0.000 0.568 312 L N 1.356 122.546 121.223 -0.054 0.000 2.017 312 L HA -0.171 4.169 4.340 0.000 0.000 0.208 312 L C 2.946 179.770 176.870 -0.077 0.000 1.073 312 L CA 1.650 56.463 54.840 -0.045 0.000 0.745 312 L CB -0.396 41.646 42.059 -0.028 0.000 0.894 312 L HN 0.768 nan 8.230 nan 0.000 0.432 313 R N 0.038 120.457 120.500 -0.134 0.000 2.185 313 R HA -0.259 4.081 4.340 0.000 0.000 0.247 313 R C 1.482 177.680 176.300 -0.171 0.000 1.159 313 R CA 1.915 57.874 56.100 -0.236 0.000 0.988 313 R CB -0.551 29.486 30.300 -0.437 0.000 0.871 313 R HN 0.510 nan 8.270 nan 0.000 0.458 314 Q N 0.685 120.415 119.800 -0.118 0.000 2.322 314 Q HA 0.068 4.409 4.340 0.000 0.000 0.203 314 Q C 0.238 176.205 176.000 -0.054 0.000 0.923 314 Q CA 0.285 56.038 55.803 -0.083 0.000 0.949 314 Q CB 0.476 29.177 28.738 -0.060 0.000 1.039 314 Q HN 0.539 nan 8.270 nan 0.000 0.496 315 R N -1.235 119.232 120.500 -0.054 0.000 2.559 315 R HA 0.290 4.630 4.340 0.000 0.000 0.448 315 R C 0.421 176.706 176.300 -0.026 0.000 0.953 315 R CA -0.588 55.493 56.100 -0.032 0.000 1.086 315 R CB 0.257 30.543 30.300 -0.022 0.000 1.491 315 R HN -0.112 nan 8.270 nan 0.000 0.597 316 R N 1.978 122.456 120.500 -0.037 0.000 2.261 316 R HA -0.266 4.074 4.340 0.000 0.000 0.241 316 R C 0.913 177.212 176.300 -0.003 0.000 1.113 316 R CA 2.515 58.603 56.100 -0.020 0.000 0.908 316 R CB -0.835 29.459 30.300 -0.010 0.000 0.938 316 R HN 0.346 nan 8.270 nan 0.000 0.427 317 E N 0.415 120.615 120.200 0.000 0.000 2.355 317 E HA -0.204 4.146 4.350 0.000 0.000 0.209 317 E C 1.470 178.074 176.600 0.006 0.000 1.050 317 E CA 1.877 58.280 56.400 0.006 0.000 0.843 317 E CB -0.196 29.506 29.700 0.004 0.000 0.742 317 E HN 0.459 nan 8.360 nan 0.000 0.489 318 D N -0.745 119.657 120.400 0.004 0.000 2.269 318 D HA 0.064 4.704 4.640 0.000 0.000 0.220 318 D C 2.030 178.338 176.300 0.014 0.000 0.962 318 D CA 0.161 54.165 54.000 0.006 0.000 0.884 318 D CB -0.292 40.508 40.800 0.001 0.000 1.023 318 D HN 0.115 nan 8.370 nan 0.000 0.484 319 I N 2.355 122.934 120.570 0.015 0.000 2.504 319 I HA -0.353 3.817 4.170 0.000 0.000 0.230 319 I C -0.586 175.534 176.117 0.005 0.000 0.933 319 I CA 2.095 63.406 61.300 0.020 0.000 1.236 319 I CB -1.929 36.076 38.000 0.008 0.000 0.947 319 I HN 0.119 nan 8.210 nan 0.000 0.390 320 P HA -0.229 nan 4.420 nan 0.000 0.213 320 P C 1.869 179.175 177.300 0.010 0.000 1.176 320 P CA 1.796 64.867 63.100 -0.048 0.000 0.919 320 P CB -0.322 31.368 31.700 -0.016 0.000 0.791 321 L N -0.796 120.447 121.223 0.034 0.000 2.042 321 L HA -0.143 4.197 4.340 0.000 0.000 0.210 321 L C 2.490 179.404 176.870 0.072 0.000 1.076 321 L CA 1.687 56.561 54.840 0.056 0.000 0.749 321 L CB -1.931 40.149 42.059 0.035 0.000 0.893 321 L HN -0.155 nan 8.230 nan 0.000 0.432 322 L N -0.124 121.135 121.223 0.059 0.000 2.046 322 L HA -0.102 4.238 4.340 0.000 0.000 0.208 322 L C 2.566 179.550 176.870 0.190 0.000 1.077 322 L CA 2.016 56.897 54.840 0.069 0.000 0.747 322 L CB -1.217 40.898 42.059 0.092 0.000 0.896 322 L HN 0.350 nan 8.230 nan 0.000 0.432 323 A N -0.832 122.104 122.820 0.192 0.000 1.859 323 A HA -0.312 4.008 4.320 0.000 0.000 0.217 323 A C 2.178 180.022 177.584 0.434 0.000 1.198 323 A CA 2.078 54.271 52.037 0.260 0.000 0.629 323 A CB -1.144 17.779 19.000 -0.128 0.000 0.830 323 A HN 0.507 nan 8.150 nan 0.000 0.446 324 D N -1.337 119.279 120.400 0.360 0.000 2.133 324 D HA -0.244 4.396 4.640 0.000 0.000 0.192 324 D C 1.806 178.252 176.300 0.243 0.000 1.001 324 D CA 1.646 55.870 54.000 0.372 0.000 0.844 324 D CB -0.520 40.421 40.800 0.235 0.000 0.944 324 D HN 0.636 nan 8.370 nan 0.000 0.447 325 H N -0.337 118.757 119.070 0.040 0.000 2.292 325 H HA -0.216 4.340 4.556 0.000 0.000 0.292 325 H C 2.237 177.470 175.328 -0.159 0.000 1.100 325 H CA 1.953 57.915 56.048 -0.144 0.000 1.238 325 H CB -0.774 28.786 29.762 -0.336 0.000 1.355 325 H HN 0.245 nan 8.280 nan 0.000 0.484 326 F N -0.032 120.118 119.950 0.333 0.000 2.206 326 F HA -0.099 4.428 4.527 0.000 0.000 0.298 326 F C 2.722 178.704 175.800 0.303 0.000 1.090 326 F CA 0.380 58.567 58.000 0.312 0.000 1.323 326 F CB -0.515 38.797 39.000 0.518 0.000 1.028 326 F HN 0.128 nan 8.300 nan 0.000 0.492 327 L N 0.834 122.346 121.223 0.481 0.000 2.089 327 L HA -0.243 4.097 4.340 0.000 0.000 0.213 327 L C 2.256 179.207 176.870 0.136 0.000 1.079 327 L CA 1.821 56.828 54.840 0.279 0.000 0.758 327 L CB -0.634 41.521 42.059 0.161 0.000 0.891 327 L HN 0.056 nan 8.230 nan 0.000 0.433 328 R N -1.487 119.045 120.500 0.052 0.000 2.080 328 R HA -0.056 4.284 4.340 0.000 0.000 0.222 328 R C 2.387 178.620 176.300 -0.112 0.000 1.107 328 R CA 0.933 56.998 56.100 -0.058 0.000 0.980 328 R CB -0.315 29.913 30.300 -0.120 0.000 0.879 328 R HN 0.348 nan 8.270 nan 0.000 0.439 329 R N 0.516 120.888 120.500 -0.213 0.000 2.080 329 R HA -0.156 4.184 4.340 0.000 0.000 0.236 329 R C 1.751 177.881 176.300 -0.283 0.000 1.137 329 R CA 1.840 57.726 56.100 -0.357 0.000 0.943 329 R CB -0.223 29.715 30.300 -0.603 0.000 0.846 329 R HN 0.145 nan 8.270 nan 0.000 0.431 330 F N 0.217 120.193 119.950 0.043 0.000 2.335 330 F HA 0.141 4.668 4.527 0.000 0.000 0.296 330 F C 2.526 178.326 175.800 0.000 0.000 1.091 330 F CA 0.521 58.541 58.000 0.034 0.000 1.399 330 F CB -0.361 38.675 39.000 0.059 0.000 1.067 330 F HN 0.154 nan 8.300 nan 0.000 0.520 331 A N 0.091 123.000 122.820 0.150 0.000 1.978 331 A HA -0.266 4.054 4.320 0.000 0.000 0.220 331 A C 2.157 179.756 177.584 0.026 0.000 1.170 331 A CA 2.153 54.223 52.037 0.056 0.000 0.636 331 A CB -0.748 18.250 19.000 -0.004 0.000 0.810 331 A HN 0.488 nan 8.150 nan 0.000 0.448 332 E N -0.714 119.489 120.200 0.005 0.000 2.060 332 E HA -0.122 4.228 4.350 0.000 0.000 0.189 332 E C 2.242 178.842 176.600 0.000 0.000 0.974 332 E CA 0.573 56.962 56.400 -0.018 0.000 0.808 332 E CB -0.154 29.513 29.700 -0.055 0.000 0.768 332 E HN 0.531 nan 8.360 nan 0.000 0.453 333 R N 0.158 120.666 120.500 0.013 0.000 2.170 333 R HA -0.125 4.215 4.340 0.000 0.000 0.242 333 R C 0.716 177.053 176.300 0.061 0.000 1.145 333 R CA 1.852 57.974 56.100 0.037 0.000 0.984 333 R CB -0.037 30.305 30.300 0.070 0.000 0.869 333 R HN 0.167 nan 8.270 nan 0.000 0.455 334 N N -0.477 118.265 118.700 0.070 0.000 2.203 334 N HA 0.094 4.834 4.740 0.000 0.000 0.207 334 N C -0.598 174.927 175.510 0.024 0.000 1.130 334 N CA -0.182 52.898 53.050 0.050 0.000 0.861 334 N CB 0.827 39.348 38.487 0.057 0.000 1.005 334 N HN -0.034 nan 8.380 nan 0.000 0.507 335 R N 0.041 120.550 120.500 0.015 0.000 3.641 335 R HA -0.183 4.157 4.340 0.000 0.000 0.286 335 R C -1.022 175.275 176.300 -0.005 0.000 1.153 335 R CA 0.675 56.775 56.100 0.000 0.000 0.775 335 R CB -2.051 28.249 30.300 -0.001 0.000 1.215 335 R HN 0.312 nan 8.270 nan 0.000 0.474 336 K N -0.007 120.391 120.400 -0.003 0.000 2.159 336 K HA 0.443 4.763 4.320 0.000 0.000 0.266 336 K C -0.059 176.523 176.600 -0.031 0.000 0.975 336 K CA -0.861 55.419 56.287 -0.013 0.000 0.865 336 K CB 1.943 34.438 32.500 -0.008 0.000 1.087 336 K HN -0.150 nan 8.250 nan 0.000 0.446 337 V N 3.345 123.236 119.914 -0.039 0.000 2.470 337 V HA 0.184 4.304 4.120 0.000 0.000 0.276 337 V C 0.012 176.054 176.094 -0.087 0.000 1.040 337 V CA -0.414 61.850 62.300 -0.060 0.000 1.008 337 V CB 0.629 32.419 31.823 -0.055 0.000 0.990 337 V HN 0.444 nan 8.190 nan 0.000 0.477 338 V N 4.351 124.197 119.914 -0.115 0.000 2.932 338 V HA 0.788 4.908 4.120 0.000 0.000 0.307 338 V C -0.630 175.330 176.094 -0.223 0.000 1.147 338 V CA -0.884 61.314 62.300 -0.171 0.000 0.951 338 V CB 2.512 34.254 31.823 -0.135 0.000 1.031 338 V HN 0.805 nan 8.190 nan 0.000 0.426 339 K N 1.998 122.187 120.400 -0.353 0.000 2.575 339 K HA 0.633 4.953 4.320 0.000 0.000 0.271 339 K C -0.545 175.758 176.600 -0.494 0.000 1.013 339 K CA 0.618 56.697 56.287 -0.348 0.000 0.939 339 K CB 1.342 33.685 32.500 -0.262 0.000 1.328 339 K HN 1.735 nan 8.250 nan 0.000 0.450 340 G N 2.525 111.166 108.800 -0.264 0.000 2.712 340 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 340 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 340 G C -1.233 173.661 174.900 -0.011 0.000 1.181 340 G CA -0.936 44.154 45.100 -0.017 0.000 0.762 340 G HN 0.228 nan 8.290 nan 0.000 0.641 341 F N 0.707 120.777 119.950 0.200 0.000 2.470 341 F HA 0.702 5.229 4.527 0.000 0.000 0.329 341 F C 1.430 177.341 175.800 0.185 0.000 1.072 341 F CA 0.168 58.273 58.000 0.175 0.000 0.989 341 F CB 2.134 41.207 39.000 0.121 0.000 1.193 341 F HN 0.694 nan 8.300 nan 0.000 0.481 342 T N 0.069 114.801 114.554 0.297 0.000 2.869 342 T HA 0.179 4.529 4.350 0.000 0.000 0.295 342 T C -1.819 172.969 174.700 0.147 0.000 0.987 342 T CA -1.725 60.462 62.100 0.143 0.000 1.109 342 T CB 1.209 70.114 68.868 0.061 0.000 0.932 342 T HN 0.347 nan 8.240 nan 0.000 0.518 343 P HA -0.240 nan 4.420 nan 0.000 0.218 343 P C 1.337 178.677 177.300 0.066 0.000 1.146 343 P CA 1.220 64.367 63.100 0.078 0.000 0.820 343 P CB 0.286 32.012 31.700 0.044 0.000 0.778 344 Q N 0.645 120.481 119.800 0.060 0.000 2.020 344 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 344 Q C 2.250 178.289 176.000 0.065 0.000 0.974 344 Q CA 1.947 57.780 55.803 0.050 0.000 0.829 344 Q CB -1.263 27.496 28.738 0.034 0.000 0.894 344 Q HN 0.121 nan 8.270 nan 0.000 0.433 345 A N 0.607 123.484 122.820 0.096 0.000 1.858 345 A HA -0.201 4.119 4.320 0.000 0.000 0.216 345 A C 2.191 179.814 177.584 0.065 0.000 1.190 345 A CA 2.074 54.175 52.037 0.106 0.000 0.617 345 A CB -0.921 18.189 19.000 0.184 0.000 0.827 345 A HN 0.597 nan 8.150 nan 0.000 0.443 346 M N 0.398 120.029 119.600 0.051 0.000 2.255 346 M HA -0.214 4.267 4.480 0.000 0.000 0.259 346 M C 1.568 177.861 176.300 -0.012 0.000 1.071 346 M CA 2.432 57.685 55.300 -0.078 0.000 1.074 346 M CB -0.468 32.101 32.600 -0.052 0.000 1.384 346 M HN 0.579 nan 8.290 nan 0.000 0.415 347 D N -0.455 119.968 120.400 0.039 0.000 2.103 347 D HA -0.129 4.511 4.640 0.000 0.000 0.199 347 D C 1.756 178.123 176.300 0.112 0.000 0.978 347 D CA 1.424 55.464 54.000 0.066 0.000 0.829 347 D CB 0.044 40.878 40.800 0.056 0.000 0.981 347 D HN 0.415 nan 8.370 nan 0.000 0.464 348 L N 0.937 122.219 121.223 0.097 0.000 2.093 348 L HA -0.090 4.250 4.340 0.000 0.000 0.208 348 L C 2.677 179.642 176.870 0.157 0.000 1.085 348 L CA 0.712 55.630 54.840 0.130 0.000 0.755 348 L CB -0.723 41.371 42.059 0.060 0.000 0.904 348 L HN 0.108 nan 8.230 nan 0.000 0.435 349 L N -0.823 120.452 121.223 0.087 0.000 1.971 349 L HA -0.296 4.044 4.340 0.000 0.000 0.215 349 L C 2.522 179.449 176.870 0.096 0.000 1.072 349 L CA 1.722 56.603 54.840 0.068 0.000 0.758 349 L CB -0.576 41.445 42.059 -0.065 0.000 0.889 349 L HN 0.227 nan 8.230 nan 0.000 0.433 350 I N -0.919 119.692 120.570 0.069 0.000 2.335 350 I HA -0.348 3.823 4.170 0.000 0.000 0.251 350 I C 2.319 178.518 176.117 0.136 0.000 1.129 350 I CA 1.388 62.736 61.300 0.080 0.000 1.402 350 I CB -0.297 37.745 38.000 0.070 0.000 1.069 350 I HN 0.364 nan 8.210 nan 0.000 0.424 351 H N -1.366 117.797 119.070 0.156 0.000 2.562 351 H HA -0.016 4.540 4.556 0.000 0.000 0.267 351 H C 0.997 176.632 175.328 0.512 0.000 0.959 351 H CA 0.523 56.718 56.048 0.245 0.000 1.204 351 H CB 0.310 30.189 29.762 0.194 0.000 1.430 351 H HN 0.278 nan 8.280 nan 0.000 0.545 352 Y N 0.667 121.071 120.300 0.174 0.000 3.214 352 Y HA 0.166 4.716 4.550 0.000 0.000 0.404 352 Y C 0.133 176.204 175.900 0.286 0.000 1.177 352 Y CA -0.105 58.093 58.100 0.164 0.000 1.288 352 Y CB 0.075 38.443 38.460 -0.154 0.000 1.262 352 Y HN 0.051 nan 8.280 nan 0.000 0.883 353 D N 0.538 120.489 120.400 -0.749 0.000 2.740 353 D HA -0.230 4.410 4.640 0.000 0.000 0.231 353 D C -0.084 176.065 176.300 -0.251 0.000 1.194 353 D CA 0.841 54.499 54.000 -0.569 0.000 0.673 353 D CB -1.018 39.748 40.800 -0.057 0.000 0.995 353 D HN 0.460 nan 8.370 nan 0.000 0.411 354 W N -0.339 120.414 121.300 -0.913 0.000 2.681 354 W HA 0.118 4.778 4.660 0.000 0.000 0.311 354 W C -0.481 175.855 176.519 -0.306 0.000 1.100 354 W CA 0.647 57.708 57.345 -0.473 0.000 1.504 354 W CB -2.378 26.850 29.460 -0.386 0.000 1.201 354 W HN 0.153 nan 8.180 nan 0.000 0.488 355 P HA -0.009 nan 4.420 nan 0.000 0.221 355 P C 0.846 178.129 177.300 -0.029 0.000 1.145 355 P CA 2.088 65.187 63.100 -0.001 0.000 0.795 355 P CB -0.162 31.544 31.700 0.010 0.000 0.775 356 G N -1.089 107.679 108.800 -0.053 0.000 4.876 356 G HA2 0.109 4.069 3.960 0.000 0.000 0.304 356 G HA3 0.109 4.069 3.960 0.000 0.000 0.304 356 G C 0.345 175.213 174.900 -0.054 0.000 1.396 356 G CA -0.403 44.668 45.100 -0.048 0.000 0.978 356 G HN 0.080 nan 8.290 nan 0.000 0.565 357 N N 0.293 118.963 118.700 -0.050 0.000 1.668 357 N HA -0.330 4.410 4.740 0.000 0.000 0.135 357 N C 1.495 176.983 175.510 -0.035 0.000 0.630 357 N CA 1.889 54.914 53.050 -0.043 0.000 0.819 357 N CB -0.171 38.297 38.487 -0.032 0.000 0.811 357 N HN 0.274 nan 8.380 nan 0.000 1.247 358 I N 1.034 121.594 120.570 -0.017 0.000 2.133 358 I HA -0.131 4.039 4.170 0.000 0.000 0.238 358 I C 2.456 178.530 176.117 -0.071 0.000 1.074 358 I CA 1.033 62.326 61.300 -0.011 0.000 1.342 358 I CB -0.899 37.135 38.000 0.056 0.000 1.053 358 I HN 0.169 nan 8.210 nan 0.000 0.404 359 R N 0.538 121.011 120.500 -0.045 0.000 2.196 359 R HA -0.298 4.042 4.340 0.000 0.000 0.259 359 R C 2.214 178.466 176.300 -0.080 0.000 1.154 359 R CA 2.165 58.232 56.100 -0.055 0.000 0.976 359 R CB -0.932 29.345 30.300 -0.038 0.000 0.888 359 R HN 0.604 nan 8.270 nan 0.000 0.453 360 E N 0.201 120.360 120.200 -0.069 0.000 2.016 360 E HA -0.146 4.204 4.350 0.000 0.000 0.190 360 E C 2.052 178.611 176.600 -0.069 0.000 0.985 360 E CA 1.017 57.385 56.400 -0.054 0.000 0.802 360 E CB -0.290 29.387 29.700 -0.038 0.000 0.762 360 E HN 0.147 nan 8.360 nan 0.000 0.448 361 L N 1.728 122.904 121.223 -0.078 0.000 1.971 361 L HA -0.251 4.089 4.340 0.000 0.000 0.215 361 L C 2.276 179.023 176.870 -0.205 0.000 1.072 361 L CA 2.614 57.403 54.840 -0.085 0.000 0.758 361 L CB -0.916 41.100 42.059 -0.071 0.000 0.889 361 L HN 0.332 nan 8.230 nan 0.000 0.433 362 E N -0.650 119.311 120.200 -0.398 0.000 2.233 362 E HA -0.299 4.051 4.350 0.000 0.000 0.199 362 E C 1.940 178.341 176.600 -0.333 0.000 1.004 362 E CA 1.323 57.363 56.400 -0.601 0.000 0.819 362 E CB -0.324 28.994 29.700 -0.636 0.000 0.738 362 E HN 0.808 nan 8.360 nan 0.000 0.478 363 N N 0.528 119.097 118.700 -0.220 0.000 2.124 363 N HA -0.130 4.610 4.740 0.000 0.000 0.188 363 N C 1.952 177.354 175.510 -0.180 0.000 1.045 363 N CA 1.471 54.411 53.050 -0.183 0.000 0.846 363 N CB -0.396 38.025 38.487 -0.110 0.000 1.020 363 N HN 0.116 nan 8.380 nan 0.000 0.432 364 A N 1.353 124.105 122.820 -0.113 0.000 1.997 364 A HA -0.127 4.193 4.320 0.000 0.000 0.221 364 A C 2.387 179.936 177.584 -0.059 0.000 1.172 364 A CA 1.120 53.117 52.037 -0.067 0.000 0.645 364 A CB -0.659 18.334 19.000 -0.012 0.000 0.813 364 A HN 0.484 nan 8.150 nan 0.000 0.454 365 I N -1.458 119.063 120.570 -0.081 0.000 2.185 365 I HA -0.185 3.985 4.170 0.000 0.000 0.235 365 I C 2.484 178.495 176.117 -0.177 0.000 1.069 365 I CA 1.381 62.675 61.300 -0.011 0.000 1.354 365 I CB -0.361 37.703 38.000 0.107 0.000 1.093 365 I HN 0.538 nan 8.210 nan 0.000 0.411 366 E N 1.035 120.920 120.200 -0.524 0.000 2.233 366 E HA -0.371 3.979 4.350 0.000 0.000 0.210 366 E C 2.289 178.658 176.600 -0.385 0.000 1.046 366 E CA 1.824 57.695 56.400 -0.881 0.000 0.844 366 E CB -0.112 28.741 29.700 -1.412 0.000 0.741 366 E HN 0.247 nan 8.360 nan 0.000 0.465 367 R N -0.311 120.033 120.500 -0.260 0.000 2.070 367 R HA -0.172 4.168 4.340 0.000 0.000 0.233 367 R C 2.387 178.633 176.300 -0.091 0.000 1.137 367 R CA 1.439 57.452 56.100 -0.146 0.000 0.945 367 R CB -0.360 29.876 30.300 -0.107 0.000 0.845 367 R HN 0.276 nan 8.270 nan 0.000 0.430 368 A N 0.129 122.912 122.820 -0.062 0.000 1.865 368 A HA -0.157 4.163 4.320 0.000 0.000 0.217 368 A C 2.280 179.842 177.584 -0.035 0.000 1.191 368 A CA 1.843 53.866 52.037 -0.024 0.000 0.623 368 A CB -0.784 18.232 19.000 0.026 0.000 0.826 368 A HN 0.233 nan 8.150 nan 0.000 0.444 369 V N -0.176 119.712 119.914 -0.044 0.000 2.332 369 V HA -0.240 3.880 4.120 0.000 0.000 0.248 369 V C 2.545 178.624 176.094 -0.025 0.000 1.055 369 V CA 2.040 64.323 62.300 -0.029 0.000 1.038 369 V CB -0.697 31.135 31.823 0.014 0.000 0.651 369 V HN 0.399 nan 8.190 nan 0.000 0.450 370 V N -0.630 119.259 119.914 -0.042 0.000 2.626 370 V HA -0.165 3.955 4.120 0.000 0.000 0.252 370 V C 2.123 178.202 176.094 -0.026 0.000 1.067 370 V CA 1.429 63.711 62.300 -0.030 0.000 1.081 370 V CB -0.447 31.351 31.823 -0.042 0.000 0.686 370 V HN 0.443 nan 8.190 nan 0.000 0.468 371 L N -0.579 120.626 121.223 -0.030 0.000 2.375 371 L HA 0.151 4.491 4.340 0.000 0.000 0.215 371 L C 1.042 177.903 176.870 -0.015 0.000 1.108 371 L CA 0.094 54.921 54.840 -0.023 0.000 0.830 371 L CB -0.042 42.002 42.059 -0.024 0.000 0.959 371 L HN 0.323 nan 8.230 nan 0.000 0.457 372 L N 1.730 122.943 121.223 -0.017 0.000 2.534 372 L HA -0.009 4.331 4.340 0.000 0.000 0.271 372 L C 0.655 177.520 176.870 -0.008 0.000 1.178 372 L CA 0.700 55.533 54.840 -0.012 0.000 0.907 372 L CB 0.497 42.542 42.059 -0.023 0.000 1.164 372 L HN 0.081 nan 8.230 nan 0.000 0.482 373 T N 2.554 117.108 114.554 -0.000 0.000 3.375 373 T HA 0.790 5.140 4.350 0.000 0.000 0.363 373 T C 0.267 174.973 174.700 0.010 0.000 1.837 373 T CA -0.003 62.098 62.100 0.002 0.000 1.445 373 T CB 0.167 69.036 68.868 0.002 0.000 1.089 373 T HN 1.045 nan 8.240 nan 0.000 0.722 374 G N 2.008 110.812 108.800 0.008 0.000 2.534 374 G HA2 0.190 4.150 3.960 0.000 0.000 0.142 374 G HA3 0.190 4.150 3.960 0.000 0.000 0.142 374 G C -0.475 174.427 174.900 0.004 0.000 1.178 374 G CA -0.278 44.836 45.100 0.023 0.000 1.037 374 G HN 0.312 nan 8.290 nan 0.000 0.474 375 E N -1.185 119.036 120.200 0.034 0.000 2.467 375 E HA 0.244 4.594 4.350 0.000 0.000 0.213 375 E C -0.730 175.736 176.600 -0.223 0.000 0.823 375 E CA 0.117 56.452 56.400 -0.108 0.000 1.233 375 E CB 1.312 30.900 29.700 -0.188 0.000 1.233 375 E HN 0.326 nan 8.360 nan 0.000 0.585 376 Y N 1.275 121.539 120.300 -0.060 0.000 2.335 376 Y HA 0.300 4.850 4.550 0.000 0.000 0.338 376 Y C 0.096 175.946 175.900 -0.083 0.000 0.977 376 Y CA -1.730 56.320 58.100 -0.082 0.000 1.114 376 Y CB 0.871 39.312 38.460 -0.031 0.000 1.182 376 Y HN -0.019 nan 8.280 nan 0.000 0.463 377 I N 1.919 122.470 120.570 -0.032 0.000 2.496 377 I HA 0.492 4.662 4.170 0.000 0.000 0.285 377 I C 0.258 176.447 176.117 0.120 0.000 1.080 377 I CA 0.318 61.621 61.300 0.005 0.000 1.404 377 I CB 0.468 38.433 38.000 -0.059 0.000 1.403 377 I HN 0.542 nan 8.210 nan 0.000 0.539 378 S N 3.965 119.725 115.700 0.100 0.000 2.776 378 S HA 0.421 4.891 4.470 0.000 0.000 0.306 378 S C 0.880 175.529 174.600 0.083 0.000 1.114 378 S CA -0.107 58.153 58.200 0.099 0.000 0.973 378 S CB 0.835 64.071 63.200 0.060 0.000 1.250 378 S HN 0.813 nan 8.310 nan 0.000 0.549 379 E N 0.621 120.856 120.200 0.058 0.000 2.110 379 E HA -0.145 4.205 4.350 0.000 0.000 0.193 379 E C 1.075 177.684 176.600 0.014 0.000 0.988 379 E CA 0.867 57.287 56.400 0.034 0.000 0.804 379 E CB -0.052 29.659 29.700 0.018 0.000 0.745 379 E HN 0.583 nan 8.360 nan 0.000 0.458 380 R N 0.494 121.002 120.500 0.013 0.000 3.081 380 R HA 0.115 4.455 4.340 0.000 0.000 0.280 380 R C 0.059 176.361 176.300 0.003 0.000 1.372 380 R CA 0.131 56.231 56.100 0.001 0.000 1.242 380 R CB 0.173 30.472 30.300 -0.002 0.000 1.316 380 R HN 0.121 nan 8.270 nan 0.000 0.585 381 E N 0.404 120.611 120.200 0.012 0.000 2.639 381 E HA 0.256 4.606 4.350 0.000 0.000 0.225 381 E C 0.241 176.845 176.600 0.007 0.000 0.921 381 E CA -0.146 56.260 56.400 0.010 0.000 1.184 381 E CB 0.807 30.521 29.700 0.024 0.000 1.160 381 E HN 0.216 nan 8.360 nan 0.000 0.547 382 L N 3.676 124.904 121.223 0.008 0.000 2.379 382 L HA 0.347 4.687 4.340 0.000 0.000 0.269 382 L C -2.061 174.784 176.870 -0.042 0.000 1.084 382 L CA -1.829 53.009 54.840 -0.004 0.000 0.802 382 L CB 0.684 42.746 42.059 0.004 0.000 1.175 382 L HN -0.225 nan 8.230 nan 0.000 0.448 383 P HA -0.018 nan 4.420 nan 0.000 0.266 383 P C 0.988 178.221 177.300 -0.112 0.000 1.193 383 P CA -0.036 63.016 63.100 -0.080 0.000 0.770 383 P CB 0.757 32.407 31.700 -0.084 0.000 0.836 384 L N 2.255 123.418 121.223 -0.101 0.000 2.064 384 L HA -0.273 4.067 4.340 0.000 0.000 0.216 384 L C 2.374 179.141 176.870 -0.172 0.000 1.077 384 L CA 2.204 56.977 54.840 -0.112 0.000 0.766 384 L CB -1.312 40.694 42.059 -0.088 0.000 0.890 384 L HN 0.399 nan 8.230 nan 0.000 0.435 385 A N 0.282 122.972 122.820 -0.217 0.000 2.277 385 A HA -0.075 4.245 4.320 0.000 0.000 0.208 385 A C 2.037 179.262 177.584 -0.599 0.000 1.202 385 A CA 1.070 52.895 52.037 -0.353 0.000 0.762 385 A CB -0.861 17.949 19.000 -0.316 0.000 0.770 385 A HN 0.643 nan 8.150 nan 0.000 0.487 386 I N -3.632 116.689 120.570 -0.415 0.000 2.235 386 I HA 0.048 4.218 4.170 0.000 0.000 0.241 386 I C 2.298 178.246 176.117 -0.281 0.000 1.085 386 I CA 1.268 62.336 61.300 -0.387 0.000 1.378 386 I CB -0.598 37.284 38.000 -0.197 0.000 1.076 386 I HN 0.109 nan 8.210 nan 0.000 0.415 387 A N 1.170 123.875 122.820 -0.191 0.000 1.943 387 A HA 0.377 4.697 4.320 0.000 0.000 0.213 387 A C 2.499 179.998 177.584 -0.141 0.000 1.181 387 A CA 0.962 52.920 52.037 -0.130 0.000 0.653 387 A CB -0.854 18.094 19.000 -0.086 0.000 0.833 387 A HN 0.513 nan 8.150 nan 0.000 0.451 388 A N -0.524 122.198 122.820 -0.163 0.000 2.084 388 A HA -0.129 4.191 4.320 0.000 0.000 0.221 388 A C 2.072 179.561 177.584 -0.158 0.000 1.161 388 A CA 2.238 54.190 52.037 -0.143 0.000 0.653 388 A CB -1.090 17.827 19.000 -0.139 0.000 0.802 388 A HN 0.397 nan 8.150 nan 0.000 0.457 389 T N -0.298 114.114 114.554 -0.237 0.000 3.055 389 T HA 0.281 4.631 4.350 0.000 0.000 0.265 389 T C 0.266 174.920 174.700 -0.078 0.000 1.111 389 T CA 0.821 62.801 62.100 -0.200 0.000 1.118 389 T CB -0.971 67.685 68.868 -0.355 0.000 0.909 389 T HN 0.709 nan 8.240 nan 0.000 0.501 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.106 63.100 0.010 0.000 0.800 390 P CB 0.000 31.702 31.700 0.004 0.000 0.726