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 3o6q_1_C DATA FIRST_RESID 98 DATA SEQUENCE DTREILEENN EXLHXYLNRL KTYQYLLKNE PIHVYYGSID AYAEGIDKLL DATA SEQUENCE KTYADKXNLT ASLCHYSTQA DKDRLTEHXD DPADVQTRLD RKDVYYDQYG DATA SEQUENCE KVVLIPFTIE TQNYVIKLTS DSIVTEFDYL LFTSLTSIYD LVLP 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 98 D HA 0.000 nan 4.640 nan 0.000 0.175 98 D C 0.000 176.302 176.300 0.003 0.000 2.045 98 D CA 0.000 54.002 54.000 0.003 0.000 0.868 98 D CB 0.000 40.802 40.800 0.003 0.000 0.688 99 T N -0.368 114.188 114.554 0.003 0.000 2.951 99 T HA -0.154 4.318 4.350 0.203 0.000 0.268 99 T C 1.761 176.464 174.700 0.006 0.000 1.073 99 T CA 1.254 63.357 62.100 0.004 0.000 1.134 99 T CB 0.042 68.912 68.868 0.004 0.000 0.884 99 T HN 0.426 nan 8.240 nan 0.000 0.479 100 R N 1.565 122.068 120.500 0.005 0.000 2.094 100 R HA -0.158 4.304 4.340 0.203 0.000 0.239 100 R C 2.393 178.697 176.300 0.006 0.000 1.137 100 R CA 1.946 58.049 56.100 0.005 0.000 0.943 100 R CB -0.492 29.811 30.300 0.004 0.000 0.850 100 R HN 0.300 nan 8.270 nan 0.000 0.433 101 E N 0.428 120.632 120.200 0.006 0.000 2.038 101 E HA -0.184 4.287 4.350 0.203 0.000 0.195 101 E C 2.107 178.712 176.600 0.009 0.000 1.000 101 E CA 1.628 58.032 56.400 0.007 0.000 0.803 101 E CB -0.321 29.383 29.700 0.006 0.000 0.750 101 E HN 0.416 nan 8.360 nan 0.000 0.448 102 I N 0.827 121.402 120.570 0.008 0.000 2.264 102 I HA -0.267 4.025 4.170 0.203 0.000 0.248 102 I C 2.344 178.469 176.117 0.013 0.000 1.111 102 I CA 0.696 62.002 61.300 0.010 0.000 1.382 102 I CB -0.359 37.645 38.000 0.008 0.000 1.060 102 I HN 0.077 nan 8.210 nan 0.000 0.418 103 L N 0.220 121.450 121.223 0.012 0.000 2.056 103 L HA -0.166 4.296 4.340 0.203 0.000 0.207 103 L C 2.433 179.314 176.870 0.019 0.000 1.078 103 L CA 1.773 56.621 54.840 0.015 0.000 0.749 103 L CB -0.821 41.245 42.059 0.012 0.000 0.901 103 L HN 0.264 nan 8.230 nan 0.000 0.433 104 E N -0.874 119.335 120.200 0.016 0.000 2.110 104 E HA -0.218 4.254 4.350 0.203 0.000 0.193 104 E C 2.037 178.648 176.600 0.019 0.000 0.988 104 E CA 1.239 57.648 56.400 0.015 0.000 0.804 104 E CB 0.060 29.764 29.700 0.008 0.000 0.745 104 E HN 0.538 nan 8.360 nan 0.000 0.458 105 E N 0.273 120.484 120.200 0.018 0.000 2.047 105 E HA -0.174 4.298 4.350 0.203 0.000 0.191 105 E C 1.856 178.473 176.600 0.029 0.000 0.987 105 E CA 1.058 57.471 56.400 0.022 0.000 0.799 105 E CB -0.116 29.596 29.700 0.021 0.000 0.752 105 E HN 0.219 nan 8.360 nan 0.000 0.449 106 N N 1.000 119.716 118.700 0.027 0.000 2.084 106 N HA -0.177 4.684 4.740 0.203 0.000 0.190 106 N C 1.651 177.178 175.510 0.028 0.000 1.030 106 N CA 1.248 54.315 53.050 0.027 0.000 0.849 106 N CB -0.203 38.297 38.487 0.022 0.000 1.012 106 N HN 0.041 nan 8.380 nan 0.000 0.423 107 N N 1.045 119.769 118.700 0.040 0.000 2.120 107 N HA -0.135 4.727 4.740 0.203 0.000 0.188 107 N C 0.486 176.066 175.510 0.117 0.000 1.024 107 N CA 0.720 53.816 53.050 0.077 0.000 0.852 107 N CB -0.109 38.432 38.487 0.091 0.000 1.003 107 N HN 0.343 nan 8.380 nan 0.000 0.424 114 L N 1.500 122.714 121.223 -0.014 0.000 2.017 114 L HA -0.124 4.338 4.340 0.203 0.000 0.208 114 L C 1.343 178.228 176.870 0.025 0.000 1.073 114 L CA 2.486 57.326 54.840 -0.000 0.000 0.745 114 L CB -0.795 41.233 42.059 -0.050 0.000 0.894 114 L HN 0.264 nan 8.230 nan 0.000 0.432 115 N N -0.972 117.732 118.700 0.007 0.000 2.120 115 N HA -0.163 4.699 4.740 0.203 0.000 0.188 115 N C 1.829 177.367 175.510 0.046 0.000 1.024 115 N CA 1.431 54.493 53.050 0.019 0.000 0.852 115 N CB -0.153 38.332 38.487 -0.003 0.000 1.003 115 N HN 0.320 nan 8.380 nan 0.000 0.424 116 R N 0.202 120.734 120.500 0.053 0.000 2.115 116 R HA -0.040 4.422 4.340 0.203 0.000 0.230 116 R C 1.966 178.367 176.300 0.168 0.000 1.111 116 R CA 0.635 56.810 56.100 0.125 0.000 0.976 116 R CB -0.299 30.106 30.300 0.175 0.000 0.870 116 R HN 0.196 nan 8.270 nan 0.000 0.445 117 L N 1.546 122.859 121.223 0.150 0.000 2.109 117 L HA -0.104 4.358 4.340 0.203 0.000 0.207 117 L C 1.773 178.762 176.870 0.198 0.000 1.086 117 L CA 1.772 56.708 54.840 0.159 0.000 0.760 117 L CB -0.188 41.942 42.059 0.118 0.000 0.910 117 L HN -0.068 nan 8.230 nan 0.000 0.437 118 K N -1.151 119.331 120.400 0.137 0.000 2.044 118 K HA -0.177 4.265 4.320 0.203 0.000 0.210 118 K C 1.896 178.585 176.600 0.148 0.000 1.049 118 K CA 2.170 58.531 56.287 0.124 0.000 0.927 118 K CB -0.487 32.056 32.500 0.070 0.000 0.713 118 K HN 0.379 nan 8.250 nan 0.000 0.443 119 T N 0.376 115.005 114.554 0.124 0.000 2.684 119 T HA -0.214 4.257 4.350 0.203 0.000 0.267 119 T C 1.577 176.362 174.700 0.142 0.000 1.036 119 T CA 1.554 63.713 62.100 0.098 0.000 1.148 119 T CB -0.474 68.431 68.868 0.061 0.000 0.863 119 T HN 0.318 nan 8.240 nan 0.000 0.436 120 Y N 1.766 122.126 120.300 0.101 0.000 2.128 120 Y HA -0.218 4.455 4.550 0.204 0.000 0.284 120 Y C 2.834 178.848 175.900 0.191 0.000 1.154 120 Y CA 1.860 60.093 58.100 0.222 0.000 1.149 120 Y CB -0.300 38.260 38.460 0.165 0.000 0.976 120 Y HN 0.087 nan 8.280 nan 0.000 0.505 121 Q N -0.590 119.353 119.800 0.237 0.000 2.079 121 Q HA -0.269 4.192 4.340 0.203 0.000 0.200 121 Q C 2.276 178.284 176.000 0.014 0.000 0.974 121 Q CA 1.985 57.843 55.803 0.091 0.000 0.840 121 Q CB -0.797 28.040 28.738 0.166 0.000 0.898 121 Q HN 0.757 nan 8.270 nan 0.000 0.430 122 Y N 1.030 121.313 120.300 -0.028 0.000 2.181 122 Y HA -0.219 4.453 4.550 0.203 0.000 0.288 122 Y C 2.033 177.868 175.900 -0.107 0.000 1.146 122 Y CA 1.731 59.796 58.100 -0.059 0.000 1.164 122 Y CB -0.327 38.099 38.460 -0.057 0.000 0.982 122 Y HN 0.077 nan 8.280 nan 0.000 0.515 123 L N -0.397 120.738 121.223 -0.147 0.000 2.056 123 L HA -0.224 4.238 4.340 0.203 0.000 0.207 123 L C 2.493 179.247 176.870 -0.193 0.000 1.078 123 L CA 1.145 55.805 54.840 -0.301 0.000 0.749 123 L CB -0.685 40.907 42.059 -0.778 0.000 0.901 123 L HN 0.280 nan 8.230 nan 0.000 0.433 124 L N -0.024 121.121 121.223 -0.130 0.000 2.127 124 L HA -0.237 4.225 4.340 0.203 0.000 0.211 124 L C 2.658 179.431 176.870 -0.162 0.000 1.089 124 L CA 1.172 55.933 54.840 -0.131 0.000 0.757 124 L CB -0.324 41.589 42.059 -0.243 0.000 0.899 124 L HN 0.223 nan 8.230 nan 0.000 0.434 125 K N 0.271 120.531 120.400 -0.232 0.000 2.137 125 K HA -0.057 4.384 4.320 0.203 0.000 0.202 125 K C 1.441 177.869 176.600 -0.286 0.000 1.052 125 K CA 1.547 57.694 56.287 -0.233 0.000 0.961 125 K CB 0.121 32.487 32.500 -0.223 0.000 0.741 125 K HN 0.255 nan 8.250 nan 0.000 0.452 126 N N -0.308 118.115 118.700 -0.462 0.000 2.397 126 N HA 0.051 4.913 4.740 0.203 0.000 0.190 126 N C -0.659 174.720 175.510 -0.217 0.000 1.099 126 N CA -0.057 52.750 53.050 -0.406 0.000 0.876 126 N CB 0.537 38.597 38.487 -0.711 0.000 1.143 126 N HN 0.006 nan 8.380 nan 0.000 0.468 127 E N 2.225 122.317 120.200 -0.180 0.000 2.229 127 E HA 0.190 4.662 4.350 0.203 0.000 0.283 127 E C -2.317 174.286 176.600 0.005 0.000 1.030 127 E CA -1.747 54.631 56.400 -0.037 0.000 0.836 127 E CB 1.003 30.704 29.700 0.002 0.000 1.068 127 E HN 0.175 nan 8.360 nan 0.000 0.401 128 P HA 0.187 nan 4.420 nan 0.000 0.276 128 P C -0.011 177.333 177.300 0.074 0.000 1.243 128 P CA -0.001 63.093 63.100 -0.009 0.000 0.768 128 P CB 0.628 32.280 31.700 -0.080 0.000 0.856 129 I N 4.214 124.807 120.570 0.038 0.000 2.396 129 I HA 0.098 4.390 4.170 0.203 0.000 0.289 129 I C 1.158 177.298 176.117 0.037 0.000 1.056 129 I CA -0.338 61.030 61.300 0.114 0.000 1.365 129 I CB 0.020 38.061 38.000 0.068 0.000 1.407 129 I HN 0.277 nan 8.210 nan 0.000 0.509 130 H N 6.112 125.194 119.070 0.019 0.000 2.705 130 H HA 0.247 4.925 4.556 0.203 0.000 0.291 130 H C -0.572 174.636 175.328 -0.199 0.000 1.085 130 H CA -0.614 55.364 56.048 -0.117 0.000 1.357 130 H CB 1.300 31.002 29.762 -0.100 0.000 1.419 130 H HN 0.271 nan 8.280 nan 0.000 0.462 131 V N 6.167 125.980 119.914 -0.169 0.000 2.348 131 V HA 0.084 4.326 4.120 0.203 0.000 0.270 131 V C -0.398 175.642 176.094 -0.091 0.000 1.037 131 V CA -0.541 61.705 62.300 -0.091 0.000 0.872 131 V CB -0.241 31.510 31.823 -0.121 0.000 1.002 131 V HN 0.599 nan 8.190 nan 0.000 0.464 132 Y N 6.136 126.684 120.300 0.413 0.000 2.328 132 Y HA 0.653 5.325 4.550 0.203 0.000 0.337 132 Y C 0.066 176.192 175.900 0.377 0.000 1.008 132 Y CA -0.544 57.735 58.100 0.298 0.000 1.129 132 Y CB 1.104 39.702 38.460 0.229 0.000 1.185 132 Y HN 0.738 nan 8.280 nan 0.000 0.476 133 Y N -1.279 119.101 120.300 0.134 0.000 2.689 133 Y HA 0.837 5.508 4.550 0.203 0.000 0.333 133 Y C 0.492 176.243 175.900 -0.247 0.000 1.190 133 Y CA -1.237 56.768 58.100 -0.158 0.000 1.063 133 Y CB 1.701 40.230 38.460 0.116 0.000 1.294 133 Y HN 0.610 nan 8.280 nan 0.000 0.466 134 G N 0.274 108.888 108.800 -0.310 0.000 2.229 134 G HA2 0.227 4.309 3.960 0.203 0.000 0.189 134 G HA3 0.227 4.309 3.960 0.203 0.000 0.189 134 G C -0.222 174.555 174.900 -0.205 0.000 1.000 134 G CA 0.145 45.126 45.100 -0.200 0.000 0.663 134 G HN 1.839 nan 8.290 nan 0.000 0.493 135 S N -1.614 113.863 115.700 -0.371 0.000 2.627 135 S HA 0.599 5.191 4.470 0.203 0.000 0.268 135 S C 0.799 175.307 174.600 -0.153 0.000 1.130 135 S CA -0.166 57.934 58.200 -0.167 0.000 0.819 135 S CB 0.447 63.606 63.200 -0.068 0.000 1.100 135 S HN 0.435 nan 8.310 nan 0.000 0.465 136 I N 1.103 121.732 120.570 0.097 0.000 2.179 136 I HA -0.152 4.139 4.170 0.203 0.000 0.242 136 I C 1.809 178.053 176.117 0.211 0.000 1.088 136 I CA 1.601 63.054 61.300 0.254 0.000 1.357 136 I CB -0.414 37.736 38.000 0.250 0.000 1.051 136 I HN 0.664 nan 8.210 nan 0.000 0.409 137 D N 1.002 121.487 120.400 0.142 0.000 2.144 137 D HA -0.129 4.633 4.640 0.203 0.000 0.199 137 D C 2.238 178.570 176.300 0.054 0.000 0.984 137 D CA 1.486 55.562 54.000 0.127 0.000 0.834 137 D CB -0.147 40.716 40.800 0.105 0.000 0.955 137 D HN 0.357 nan 8.370 nan 0.000 0.465 138 A N 0.473 123.293 122.820 -0.001 0.000 1.858 138 A HA -0.206 4.236 4.320 0.203 0.000 0.216 138 A C 2.027 179.698 177.584 0.145 0.000 1.190 138 A CA 1.093 53.132 52.037 0.004 0.000 0.617 138 A CB -1.088 17.877 19.000 -0.059 0.000 0.827 138 A HN 0.156 nan 8.150 nan 0.000 0.443 139 Y N 0.079 120.501 120.300 0.205 0.000 2.114 139 Y HA -0.187 4.485 4.550 0.203 0.000 0.282 139 Y C 2.999 178.914 175.900 0.025 0.000 1.165 139 Y CA 0.675 58.916 58.100 0.235 0.000 1.148 139 Y CB -1.160 37.430 38.460 0.217 0.000 0.972 139 Y HN 0.325 nan 8.280 nan 0.000 0.504 140 A N -0.145 122.744 122.820 0.115 0.000 1.908 140 A HA -0.271 4.171 4.320 0.203 0.000 0.218 140 A C 2.253 179.758 177.584 -0.132 0.000 1.181 140 A CA 1.892 53.850 52.037 -0.133 0.000 0.627 140 A CB -0.824 18.067 19.000 -0.183 0.000 0.818 140 A HN 0.563 nan 8.150 nan 0.000 0.445 141 E N -0.536 119.620 120.200 -0.073 0.000 2.051 141 E HA -0.115 4.357 4.350 0.203 0.000 0.192 141 E C 2.075 178.607 176.600 -0.113 0.000 0.991 141 E CA 1.199 57.513 56.400 -0.143 0.000 0.799 141 E CB -0.505 29.033 29.700 -0.270 0.000 0.748 141 E HN 0.476 nan 8.360 nan 0.000 0.449 142 G N 1.431 110.274 108.800 0.071 0.000 2.418 142 G HA2 -0.228 3.853 3.960 0.203 0.000 0.217 142 G HA3 -0.228 3.853 3.960 0.203 0.000 0.217 142 G C 1.622 176.367 174.900 -0.259 0.000 1.158 142 G CA 0.867 46.161 45.100 0.323 0.000 0.771 142 G HN 0.244 nan 8.290 nan 0.000 0.545 143 I N 0.940 121.164 120.570 -0.578 0.000 2.142 143 I HA -0.156 4.136 4.170 0.203 0.000 0.240 143 I C 2.446 178.415 176.117 -0.246 0.000 1.078 143 I CA 1.850 62.826 61.300 -0.539 0.000 1.343 143 I CB -0.575 37.173 38.000 -0.419 0.000 1.046 143 I HN 0.169 nan 8.210 nan 0.000 0.405 144 D N 1.219 121.511 120.400 -0.180 0.000 2.133 144 D HA -0.220 4.542 4.640 0.203 0.000 0.195 144 D C 2.170 178.449 176.300 -0.035 0.000 0.997 144 D CA 1.598 55.537 54.000 -0.102 0.000 0.840 144 D CB 0.101 40.846 40.800 -0.091 0.000 0.947 144 D HN 0.202 nan 8.370 nan 0.000 0.452 145 K N -0.693 119.703 120.400 -0.007 0.000 2.155 145 K HA -0.077 4.365 4.320 0.203 0.000 0.203 145 K C 1.978 178.639 176.600 0.103 0.000 1.052 145 K CA 0.375 56.696 56.287 0.056 0.000 0.948 145 K CB -0.091 32.474 32.500 0.107 0.000 0.728 145 K HN 0.181 nan 8.250 nan 0.000 0.448 146 L N 1.610 122.887 121.223 0.091 0.000 2.044 146 L HA -0.096 4.365 4.340 0.203 0.000 0.205 146 L C 1.930 178.878 176.870 0.131 0.000 1.075 146 L CA 1.423 56.337 54.840 0.124 0.000 0.747 146 L CB -0.448 41.640 42.059 0.049 0.000 0.903 146 L HN 0.084 nan 8.230 nan 0.000 0.435 147 L N -0.608 120.657 121.223 0.071 0.000 2.013 147 L HA -0.291 4.171 4.340 0.203 0.000 0.212 147 L C 2.594 179.642 176.870 0.297 0.000 1.073 147 L CA 1.754 56.719 54.840 0.209 0.000 0.753 147 L CB -0.738 41.393 42.059 0.119 0.000 0.890 147 L HN 0.273 nan 8.230 nan 0.000 0.432 148 K N -0.576 119.929 120.400 0.174 0.000 2.097 148 K HA -0.139 4.303 4.320 0.203 0.000 0.206 148 K C 2.084 178.801 176.600 0.196 0.000 1.049 148 K CA 1.785 58.166 56.287 0.156 0.000 0.933 148 K CB -0.233 32.316 32.500 0.082 0.000 0.717 148 K HN 0.269 nan 8.250 nan 0.000 0.442 149 T N 0.195 114.887 114.554 0.230 0.000 2.720 149 T HA -0.157 4.315 4.350 0.203 0.000 0.268 149 T C 1.456 176.282 174.700 0.209 0.000 1.037 149 T CA 1.395 63.621 62.100 0.209 0.000 1.144 149 T CB -0.259 68.757 68.868 0.246 0.000 0.864 149 T HN 0.183 nan 8.240 nan 0.000 0.444 150 Y N 1.102 121.476 120.300 0.124 0.000 2.206 150 Y HA 0.228 4.899 4.550 0.202 0.000 0.292 150 Y C 2.689 178.728 175.900 0.231 0.000 1.123 150 Y CA 0.253 58.428 58.100 0.124 0.000 1.142 150 Y CB -0.986 37.464 38.460 -0.015 0.000 1.006 150 Y HN 0.166 nan 8.280 nan 0.000 0.518 151 A N 0.076 123.209 122.820 0.522 0.000 1.933 151 A HA -0.193 4.249 4.320 0.203 0.000 0.218 151 A C 1.889 179.596 177.584 0.204 0.000 1.175 151 A CA 1.970 54.249 52.037 0.403 0.000 0.628 151 A CB -0.765 18.385 19.000 0.251 0.000 0.814 151 A HN 0.357 nan 8.150 nan 0.000 0.444 152 D N 0.112 120.605 120.400 0.155 0.000 2.190 152 D HA -0.084 4.677 4.640 0.203 0.000 0.200 152 D C 0.995 177.331 176.300 0.061 0.000 0.992 152 D CA 1.146 55.197 54.000 0.086 0.000 0.854 152 D CB -0.027 40.814 40.800 0.068 0.000 0.936 152 D HN 0.524 nan 8.370 nan 0.000 0.462 156 L N -2.442 118.811 121.223 0.049 0.000 2.775 156 L HA 0.816 5.278 4.340 0.203 0.000 0.263 156 L C -0.982 175.901 176.870 0.022 0.000 1.017 156 L CA -0.607 54.252 54.840 0.033 0.000 0.891 156 L CB 1.559 43.644 42.059 0.044 0.000 1.482 156 L HN 0.099 nan 8.230 nan 0.000 0.410 157 T N -0.545 114.000 114.554 -0.015 0.000 2.829 157 T HA 0.945 5.416 4.350 0.203 0.000 0.280 157 T C -0.336 174.310 174.700 -0.089 0.000 0.999 157 T CA 0.072 62.158 62.100 -0.024 0.000 0.983 157 T CB 1.558 70.415 68.868 -0.018 0.000 0.968 157 T HN 1.367 nan 8.240 nan 0.000 0.446 158 A N 2.530 125.296 122.820 -0.089 0.000 2.374 158 A HA 0.870 5.312 4.320 0.203 0.000 0.317 158 A C -0.268 177.270 177.584 -0.075 0.000 1.094 158 A CA -0.797 51.143 52.037 -0.162 0.000 0.765 158 A CB 1.631 20.481 19.000 -0.249 0.000 1.268 158 A HN 0.973 nan 8.150 nan 0.000 0.438 159 S N -0.069 115.581 115.700 -0.083 0.000 2.579 159 S HA 0.616 5.207 4.470 0.203 0.000 0.272 159 S C -1.574 172.997 174.600 -0.049 0.000 1.141 159 S CA -0.477 57.697 58.200 -0.043 0.000 0.843 159 S CB 1.559 64.749 63.200 -0.016 0.000 1.122 159 S HN 0.908 nan 8.310 nan 0.000 0.468 160 L N 1.972 123.173 121.223 -0.035 0.000 2.298 160 L HA 0.660 5.122 4.340 0.203 0.000 0.284 160 L C -1.314 175.593 176.870 0.061 0.000 1.013 160 L CA -0.066 54.761 54.840 -0.022 0.000 0.824 160 L CB 0.244 42.231 42.059 -0.119 0.000 1.221 160 L HN 0.841 nan 8.230 nan 0.000 0.418 161 C N 3.712 123.101 119.300 0.147 0.000 2.382 161 C HA 0.486 5.068 4.460 0.203 0.000 0.327 161 C C 0.103 175.246 174.990 0.256 0.000 1.250 161 C CA -0.910 58.215 59.018 0.178 0.000 1.707 161 C CB 0.781 28.612 27.740 0.151 0.000 2.272 161 C HN 0.653 nan 8.230 nan 0.000 0.506 162 H N 1.073 120.274 119.070 0.218 0.000 2.897 162 H HA 0.010 4.687 4.556 0.202 0.000 0.347 162 H C -0.710 174.658 175.328 0.068 0.000 1.068 162 H CA 1.198 57.237 56.048 -0.014 0.000 1.426 162 H CB 0.520 30.246 29.762 -0.061 0.000 1.410 162 H HN 0.802 nan 8.280 nan 0.000 0.597 163 Y N 1.874 122.130 120.300 -0.072 0.000 2.720 163 Y HA 0.096 4.767 4.550 0.201 0.000 0.264 163 Y C 0.816 176.677 175.900 -0.066 0.000 0.989 163 Y CA -0.177 57.904 58.100 -0.032 0.000 1.100 163 Y CB 0.475 38.940 38.460 0.007 0.000 1.196 163 Y HN 0.507 nan 8.280 nan 0.000 0.631 164 S N -0.856 114.757 115.700 -0.145 0.000 2.433 164 S HA 0.085 4.677 4.470 0.203 0.000 0.216 164 S C 0.870 175.362 174.600 -0.179 0.000 1.031 164 S CA 1.014 59.126 58.200 -0.147 0.000 0.931 164 S CB -0.105 63.020 63.200 -0.124 0.000 0.875 164 S HN 0.544 nan 8.310 nan 0.000 0.553 165 T N 0.366 114.819 114.554 -0.168 0.000 2.899 165 T HA 0.374 4.846 4.350 0.203 0.000 0.284 165 T C 0.645 175.231 174.700 -0.190 0.000 1.004 165 T CA -0.389 61.620 62.100 -0.151 0.000 1.043 165 T CB 1.168 69.965 68.868 -0.119 0.000 1.013 165 T HN 0.128 nan 8.240 nan 0.000 0.518 166 Q N 1.310 121.017 119.800 -0.155 0.000 2.181 166 Q HA -0.056 4.405 4.340 0.203 0.000 0.205 166 Q C 2.281 178.205 176.000 -0.127 0.000 0.980 166 Q CA 2.156 57.868 55.803 -0.152 0.000 0.862 166 Q CB -1.088 27.587 28.738 -0.104 0.000 0.905 166 Q HN 0.926 nan 8.270 nan 0.000 0.429 167 A N 0.463 123.222 122.820 -0.102 0.000 1.902 167 A HA -0.208 4.234 4.320 0.203 0.000 0.217 167 A C 1.784 179.326 177.584 -0.069 0.000 1.181 167 A CA 1.796 53.788 52.037 -0.075 0.000 0.623 167 A CB -0.745 18.217 19.000 -0.064 0.000 0.818 167 A HN 0.471 nan 8.150 nan 0.000 0.443 168 D N -0.038 120.308 120.400 -0.090 0.000 2.117 168 D HA -0.135 4.626 4.640 0.203 0.000 0.197 168 D C 1.925 178.190 176.300 -0.058 0.000 0.987 168 D CA 1.488 55.456 54.000 -0.053 0.000 0.829 168 D CB -0.274 40.490 40.800 -0.060 0.000 0.961 168 D HN 0.547 nan 8.370 nan 0.000 0.460 169 K N 0.495 120.774 120.400 -0.200 0.000 2.025 169 K HA -0.092 4.350 4.320 0.203 0.000 0.207 169 K C 1.653 178.237 176.600 -0.027 0.000 1.049 169 K CA 0.985 57.147 56.287 -0.208 0.000 0.933 169 K CB 0.016 32.266 32.500 -0.416 0.000 0.714 169 K HN 0.071 nan 8.250 nan 0.000 0.438 170 D N 0.801 121.169 120.400 -0.054 0.000 2.144 170 D HA -0.127 4.635 4.640 0.203 0.000 0.199 170 D C 1.987 178.280 176.300 -0.011 0.000 0.984 170 D CA 0.985 54.966 54.000 -0.032 0.000 0.834 170 D CB -0.132 40.641 40.800 -0.045 0.000 0.955 170 D HN 0.157 nan 8.370 nan 0.000 0.465 171 R N 0.051 120.555 120.500 0.006 0.000 2.083 171 R HA -0.135 4.326 4.340 0.203 0.000 0.237 171 R C 2.330 178.679 176.300 0.081 0.000 1.137 171 R CA 0.610 56.733 56.100 0.038 0.000 0.951 171 R CB -0.572 29.758 30.300 0.051 0.000 0.851 171 R HN 0.156 nan 8.270 nan 0.000 0.434 172 L N 0.903 122.187 121.223 0.101 0.000 2.017 172 L HA -0.147 4.314 4.340 0.203 0.000 0.208 172 L C 2.205 179.135 176.870 0.100 0.000 1.073 172 L CA 2.275 57.191 54.840 0.128 0.000 0.745 172 L CB -0.697 41.475 42.059 0.188 0.000 0.894 172 L HN 0.278 nan 8.230 nan 0.000 0.432 173 T N -4.544 110.047 114.554 0.061 0.000 3.129 173 T HA 0.042 4.513 4.350 0.203 0.000 0.251 173 T C 1.350 176.040 174.700 -0.017 0.000 1.117 173 T CA 0.407 62.515 62.100 0.013 0.000 1.034 173 T CB -0.400 68.465 68.868 -0.006 0.000 0.968 173 T HN 0.456 nan 8.240 nan 0.000 0.526 174 E N 0.857 121.027 120.200 -0.051 0.000 2.085 174 E HA -0.103 4.369 4.350 0.203 0.000 0.194 174 E C 0.877 177.325 176.600 -0.253 0.000 0.994 174 E CA 0.941 57.216 56.400 -0.208 0.000 0.801 174 E CB -0.147 29.297 29.700 -0.428 0.000 0.743 174 E HN 0.679 nan 8.360 nan 0.000 0.453 178 D N 1.380 121.806 120.400 0.044 0.000 2.434 178 D HA 0.291 5.053 4.640 0.203 0.000 0.275 178 D C -1.884 174.408 176.300 -0.013 0.000 1.172 178 D CA -1.878 52.136 54.000 0.023 0.000 0.916 178 D CB 1.918 42.744 40.800 0.044 0.000 1.041 178 D HN -0.151 nan 8.370 nan 0.000 0.501 179 P HA -0.122 nan 4.420 nan 0.000 0.215 179 P C 1.230 178.511 177.300 -0.033 0.000 1.157 179 P CA 1.208 64.284 63.100 -0.040 0.000 0.868 179 P CB 0.299 31.979 31.700 -0.033 0.000 0.788 180 A N -0.023 122.787 122.820 -0.018 0.000 1.908 180 A HA -0.264 4.178 4.320 0.203 0.000 0.218 180 A C 2.326 179.907 177.584 -0.005 0.000 1.181 180 A CA 2.169 54.201 52.037 -0.009 0.000 0.627 180 A CB -1.562 17.436 19.000 -0.003 0.000 0.818 180 A HN 0.219 nan 8.150 nan 0.000 0.445 181 D N -0.306 120.091 120.400 -0.005 0.000 2.123 181 D HA -0.097 4.664 4.640 0.203 0.000 0.200 181 D C 1.997 178.282 176.300 -0.025 0.000 0.976 181 D CA 1.585 55.590 54.000 0.009 0.000 0.831 181 D CB -0.006 40.816 40.800 0.037 0.000 0.974 181 D HN 0.197 nan 8.370 nan 0.000 0.469 182 V N 1.189 121.032 119.914 -0.117 0.000 2.282 182 V HA -0.275 3.967 4.120 0.203 0.000 0.249 182 V C 2.736 178.737 176.094 -0.156 0.000 1.057 182 V CA 1.811 63.917 62.300 -0.323 0.000 1.032 182 V CB -0.667 30.870 31.823 -0.477 0.000 0.645 182 V HN 0.266 nan 8.190 nan 0.000 0.447 183 Q N -0.643 119.128 119.800 -0.048 0.000 2.135 183 Q HA -0.201 4.261 4.340 0.203 0.000 0.204 183 Q C 2.370 178.413 176.000 0.071 0.000 0.981 183 Q CA 2.123 57.965 55.803 0.064 0.000 0.856 183 Q CB -0.301 28.476 28.738 0.065 0.000 0.902 183 Q HN 0.673 nan 8.270 nan 0.000 0.425 184 T N 0.489 115.064 114.554 0.034 0.000 2.746 184 T HA -0.116 4.355 4.350 0.203 0.000 0.267 184 T C 1.679 176.406 174.700 0.045 0.000 1.039 184 T CA 0.858 62.982 62.100 0.041 0.000 1.142 184 T CB -0.047 68.840 68.868 0.032 0.000 0.866 184 T HN 0.227 nan 8.240 nan 0.000 0.444 185 R N 0.739 121.262 120.500 0.040 0.000 2.073 185 R HA 0.048 4.510 4.340 0.203 0.000 0.234 185 R C 2.514 178.831 176.300 0.028 0.000 1.134 185 R CA 1.019 57.152 56.100 0.054 0.000 0.952 185 R CB -0.925 29.447 30.300 0.120 0.000 0.850 185 R HN 0.395 nan 8.270 nan 0.000 0.433 186 L N 0.868 122.087 121.223 -0.007 0.000 2.027 186 L HA -0.184 4.277 4.340 0.203 0.000 0.206 186 L C 1.975 178.855 176.870 0.015 0.000 1.074 186 L CA 1.215 56.008 54.840 -0.077 0.000 0.745 186 L CB -0.556 41.345 42.059 -0.263 0.000 0.898 186 L HN 0.098 nan 8.230 nan 0.000 0.433 187 D N -0.027 120.447 120.400 0.124 0.000 2.149 187 D HA -0.227 4.535 4.640 0.203 0.000 0.198 187 D C 2.169 178.517 176.300 0.080 0.000 0.990 187 D CA 1.164 55.252 54.000 0.148 0.000 0.839 187 D CB -0.200 40.673 40.800 0.121 0.000 0.948 187 D HN 0.175 nan 8.370 nan 0.000 0.460 188 R N 0.369 120.902 120.500 0.054 0.000 2.316 188 R HA -0.080 4.382 4.340 0.203 0.000 0.202 188 R C 0.117 176.435 176.300 0.031 0.000 1.029 188 R CA 0.417 56.540 56.100 0.039 0.000 1.018 188 R CB 0.096 30.416 30.300 0.034 0.000 0.888 188 R HN -0.176 nan 8.270 nan 0.000 0.471 189 K N 0.520 120.937 120.400 0.028 0.000 3.338 189 K HA -0.114 4.328 4.320 0.203 0.000 0.292 189 K C -1.593 175.012 176.600 0.007 0.000 1.268 189 K CA 1.076 57.376 56.287 0.021 0.000 0.853 189 K CB -1.276 31.244 32.500 0.033 0.000 1.342 189 K HN 0.326 nan 8.250 nan 0.000 0.501 190 D N -0.264 120.134 120.400 -0.003 0.000 2.193 190 D HA 0.277 5.039 4.640 0.203 0.000 0.249 190 D C 0.226 176.490 176.300 -0.060 0.000 1.034 190 D CA -0.527 53.458 54.000 -0.024 0.000 0.902 190 D CB 1.285 42.085 40.800 -0.000 0.000 1.182 190 D HN -0.111 nan 8.370 nan 0.000 0.436 191 V N 1.837 121.664 119.914 -0.144 0.000 2.740 191 V HA -0.042 4.200 4.120 0.203 0.000 0.303 191 V C -0.267 175.671 176.094 -0.260 0.000 1.054 191 V CA 0.083 62.212 62.300 -0.284 0.000 1.106 191 V CB 0.022 31.506 31.823 -0.566 0.000 0.957 191 V HN 0.436 nan 8.190 nan 0.000 0.486 192 Y N 4.899 124.973 120.300 -0.376 0.000 2.328 192 Y HA 0.581 5.216 4.550 0.142 0.000 0.336 192 Y C -1.030 174.695 175.900 -0.291 0.000 0.960 192 Y CA -0.926 57.030 58.100 -0.240 0.000 1.134 192 Y CB 1.214 39.602 38.460 -0.120 0.000 1.166 192 Y HN 0.575 nan 8.280 nan 0.000 0.464 193 Y N 4.514 124.462 120.300 -0.586 0.000 2.328 193 Y HA 0.233 4.897 4.550 0.191 0.000 0.337 193 Y C -0.031 175.486 175.900 -0.639 0.000 0.966 193 Y CA -1.188 56.675 58.100 -0.395 0.000 1.136 193 Y CB 1.009 39.327 38.460 -0.237 0.000 1.170 193 Y HN 0.671 nan 8.280 nan 0.000 0.470 194 D N 1.922 122.227 120.400 -0.159 0.000 2.414 194 D HA -0.026 4.735 4.640 0.203 0.000 0.242 194 D C 1.132 177.437 176.300 0.009 0.000 1.129 194 D CA -0.023 53.975 54.000 -0.003 0.000 0.885 194 D CB 1.201 42.132 40.800 0.218 0.000 1.198 194 D HN 0.695 nan 8.370 nan 0.000 0.437 195 Q N 2.072 121.855 119.800 -0.029 0.000 2.224 195 Q HA -0.193 4.269 4.340 0.203 0.000 0.203 195 Q C 0.891 176.805 176.000 -0.144 0.000 0.970 195 Q CA 1.444 57.154 55.803 -0.154 0.000 0.865 195 Q CB -0.417 28.145 28.738 -0.293 0.000 0.922 195 Q HN 0.683 nan 8.270 nan 0.000 0.445 196 Y N 0.345 120.655 120.300 0.017 0.000 2.529 196 Y HA 0.304 4.906 4.550 0.088 0.000 0.290 196 Y C 1.401 177.318 175.900 0.028 0.000 1.177 196 Y CA 0.334 58.447 58.100 0.022 0.000 1.305 196 Y CB 0.451 38.928 38.460 0.030 0.000 1.047 196 Y HN 0.344 nan 8.280 nan 0.000 0.522 197 G N 0.018 108.914 108.800 0.160 0.000 2.136 197 G HA2 -0.265 3.817 3.960 0.203 0.000 0.242 197 G HA3 -0.265 3.817 3.960 0.203 0.000 0.242 197 G C 1.126 176.108 174.900 0.137 0.000 0.989 197 G CA 0.381 45.556 45.100 0.125 0.000 0.682 197 G HN 0.275 nan 8.290 nan 0.000 0.522 198 K N -0.857 119.631 120.400 0.146 0.000 2.370 198 K HA 0.399 4.841 4.320 0.203 0.000 0.194 198 K C 0.671 177.334 176.600 0.105 0.000 1.070 198 K CA 0.603 56.956 56.287 0.110 0.000 0.998 198 K CB 1.263 33.816 32.500 0.088 0.000 0.911 198 K HN 0.453 nan 8.250 nan 0.000 0.533 199 V N 1.927 121.921 119.914 0.133 0.000 2.577 199 V HA 0.355 4.596 4.120 0.203 0.000 0.303 199 V C -0.585 175.590 176.094 0.135 0.000 1.042 199 V CA -1.055 61.319 62.300 0.123 0.000 0.872 199 V CB 2.337 34.247 31.823 0.146 0.000 0.998 199 V HN -0.246 nan 8.190 nan 0.000 0.423 200 V N 5.843 125.808 119.914 0.086 0.000 2.448 200 V HA 0.577 4.819 4.120 0.203 0.000 0.295 200 V C -0.434 175.650 176.094 -0.017 0.000 1.025 200 V CA -0.549 61.758 62.300 0.011 0.000 0.859 200 V CB 1.727 33.574 31.823 0.040 0.000 0.988 200 V HN 0.675 nan 8.190 nan 0.000 0.431 201 L N 5.923 127.126 121.223 -0.033 0.000 2.325 201 L HA 0.646 5.108 4.340 0.203 0.000 0.281 201 L C -0.790 176.033 176.870 -0.078 0.000 1.004 201 L CA -0.356 54.466 54.840 -0.031 0.000 0.823 201 L CB 1.887 43.947 42.059 0.003 0.000 1.236 201 L HN 0.503 nan 8.230 nan 0.000 0.415 202 I N 4.405 124.946 120.570 -0.049 0.000 2.420 202 I HA 0.322 4.614 4.170 0.203 0.000 0.282 202 I C -2.330 173.806 176.117 0.032 0.000 1.019 202 I CA -2.016 59.289 61.300 0.007 0.000 1.130 202 I CB 1.843 39.890 38.000 0.078 0.000 1.262 202 I HN 0.263 nan 8.210 nan 0.000 0.454 203 P HA 0.060 nan 4.420 nan 0.000 0.264 203 P C -0.976 176.449 177.300 0.208 0.000 1.193 203 P CA 0.341 63.459 63.100 0.029 0.000 0.763 203 P CB 0.271 31.961 31.700 -0.017 0.000 0.810 204 F N 2.488 122.466 119.950 0.047 0.000 2.591 204 F HA 0.530 5.178 4.527 0.202 0.000 0.309 204 F C -1.068 174.824 175.800 0.152 0.000 1.098 204 F CA -0.281 57.767 58.000 0.079 0.000 0.937 204 F CB 1.723 40.754 39.000 0.051 0.000 1.250 204 F HN 0.068 nan 8.300 nan 0.000 0.447 205 T N 6.806 120.982 114.554 -0.630 0.000 2.841 205 T HA 0.595 5.067 4.350 0.203 0.000 0.285 205 T C -0.577 173.723 174.700 -0.667 0.000 0.991 205 T CA -0.377 61.473 62.100 -0.417 0.000 0.966 205 T CB 1.169 69.931 68.868 -0.177 0.000 0.962 205 T HN 0.414 nan 8.240 nan 0.000 0.438 206 I N 3.390 123.774 120.570 -0.310 0.000 2.328 206 I HA 0.293 4.584 4.170 0.203 0.000 0.287 206 I C 1.035 177.147 176.117 -0.008 0.000 1.012 206 I CA -0.468 60.720 61.300 -0.186 0.000 1.195 206 I CB 0.845 38.818 38.000 -0.046 0.000 1.350 206 I HN 0.834 nan 8.210 nan 0.000 0.464 207 E N 2.450 122.624 120.200 -0.043 0.000 3.418 207 E HA -0.390 4.081 4.350 0.203 0.000 0.455 207 E C 1.091 177.699 176.600 0.014 0.000 1.600 207 E CA 2.493 58.899 56.400 0.009 0.000 1.186 207 E CB -0.749 29.000 29.700 0.082 0.000 1.319 207 E HN 0.808 nan 8.360 nan 0.000 0.429 208 T N -1.157 113.426 114.554 0.047 0.000 3.132 208 T HA 0.210 4.682 4.350 0.203 0.000 0.274 208 T C 0.057 174.779 174.700 0.037 0.000 1.011 208 T CA -0.282 61.838 62.100 0.034 0.000 0.899 208 T CB 0.485 69.373 68.868 0.033 0.000 1.089 208 T HN 0.133 nan 8.240 nan 0.000 0.543 209 Q N 1.748 121.589 119.800 0.069 0.000 2.293 209 Q HA 0.422 4.884 4.340 0.203 0.000 0.261 209 Q C -0.858 175.155 176.000 0.022 0.000 0.960 209 Q CA -0.667 55.163 55.803 0.045 0.000 0.882 209 Q CB 1.466 30.280 28.738 0.127 0.000 1.275 209 Q HN 0.296 nan 8.270 nan 0.000 0.445 210 N N 2.065 120.714 118.700 -0.085 0.000 2.479 210 N HA 0.382 5.244 4.740 0.203 0.000 0.285 210 N C -1.107 174.313 175.510 -0.151 0.000 1.075 210 N CA 0.214 53.263 53.050 -0.002 0.000 0.967 210 N CB 0.796 39.339 38.487 0.094 0.000 1.137 210 N HN 0.409 nan 8.380 nan 0.000 0.472 211 Y N -0.675 119.711 120.300 0.143 0.000 2.705 211 Y HA 0.585 5.256 4.550 0.201 0.000 0.332 211 Y C -0.306 175.675 175.900 0.135 0.000 1.157 211 Y CA -0.975 57.226 58.100 0.168 0.000 1.091 211 Y CB 1.539 40.098 38.460 0.165 0.000 1.301 211 Y HN 0.040 nan 8.280 nan 0.000 0.488 212 V N 2.328 122.402 119.914 0.266 0.000 2.569 212 V HA 0.351 4.593 4.120 0.203 0.000 0.301 212 V C -0.690 175.455 176.094 0.084 0.000 1.044 212 V CA -0.851 61.494 62.300 0.074 0.000 0.874 212 V CB 1.745 33.494 31.823 -0.123 0.000 1.002 212 V HN 0.502 nan 8.190 nan 0.000 0.424 213 I N 4.747 125.335 120.570 0.029 0.000 2.421 213 I HA 0.223 4.515 4.170 0.203 0.000 0.291 213 I C 0.570 176.647 176.117 -0.067 0.000 1.089 213 I CA 0.180 61.441 61.300 -0.066 0.000 1.354 213 I CB 0.400 38.301 38.000 -0.165 0.000 1.413 213 I HN 0.503 nan 8.210 nan 0.000 0.513 214 K N 8.101 128.465 120.400 -0.060 0.000 2.285 214 K HA 0.473 4.914 4.320 0.203 0.000 0.286 214 K C -1.132 175.404 176.600 -0.108 0.000 1.072 214 K CA -0.448 55.806 56.287 -0.056 0.000 0.913 214 K CB 0.526 33.013 32.500 -0.020 0.000 1.067 214 K HN 0.557 nan 8.250 nan 0.000 0.479 215 L N 4.674 125.829 121.223 -0.113 0.000 2.298 215 L HA 0.394 4.856 4.340 0.203 0.000 0.284 215 L C 0.120 176.957 176.870 -0.054 0.000 1.013 215 L CA -0.769 53.978 54.840 -0.156 0.000 0.824 215 L CB 1.636 43.566 42.059 -0.215 0.000 1.221 215 L HN 0.735 nan 8.230 nan 0.000 0.418 216 T N -0.718 113.808 114.554 -0.046 0.000 2.930 216 T HA 0.770 5.242 4.350 0.203 0.000 0.290 216 T C -0.467 174.235 174.700 0.003 0.000 1.052 216 T CA -0.851 61.248 62.100 -0.002 0.000 1.017 216 T CB 2.197 71.063 68.868 -0.003 0.000 1.137 216 T HN 0.440 nan 8.240 nan 0.000 0.511 217 S N -0.588 115.126 115.700 0.022 0.000 2.535 217 S HA 0.329 4.921 4.470 0.203 0.000 0.272 217 S C -0.187 174.424 174.600 0.020 0.000 1.149 217 S CA -0.631 57.583 58.200 0.023 0.000 0.888 217 S CB 1.762 64.986 63.200 0.040 0.000 1.110 217 S HN 0.748 nan 8.310 nan 0.000 0.463 218 D N 1.852 122.257 120.400 0.009 0.000 2.183 218 D HA -0.026 4.736 4.640 0.203 0.000 0.203 218 D C 1.806 178.109 176.300 0.005 0.000 0.969 218 D CA 1.683 55.684 54.000 0.002 0.000 0.842 218 D CB 0.155 40.952 40.800 -0.005 0.000 0.957 218 D HN 0.576 nan 8.370 nan 0.000 0.484 219 S N -0.073 115.629 115.700 0.005 0.000 2.356 219 S HA 0.144 4.736 4.470 0.203 0.000 0.179 219 S C 0.813 175.428 174.600 0.025 0.000 0.940 219 S CA -0.305 57.897 58.200 0.003 0.000 0.955 219 S CB 0.704 63.892 63.200 -0.021 0.000 0.861 219 S HN 0.199 nan 8.310 nan 0.000 0.527 220 I N 1.192 121.779 120.570 0.029 0.000 2.722 220 I HA 0.562 4.853 4.170 0.203 0.000 0.292 220 I C -2.101 174.087 176.117 0.119 0.000 1.267 220 I CA -1.176 60.167 61.300 0.071 0.000 1.036 220 I CB 2.122 40.159 38.000 0.062 0.000 1.281 220 I HN 0.447 nan 8.210 nan 0.000 0.423 221 V N 2.926 122.943 119.914 0.171 0.000 2.680 221 V HA 0.928 5.170 4.120 0.203 0.000 0.309 221 V C -0.197 176.073 176.094 0.293 0.000 1.052 221 V CA -0.021 62.432 62.300 0.254 0.000 0.908 221 V CB 1.175 33.113 31.823 0.192 0.000 1.001 221 V HN 0.883 nan 8.190 nan 0.000 0.431 222 T N -0.754 114.022 114.554 0.370 0.000 2.696 222 T HA 0.444 4.916 4.350 0.203 0.000 0.291 222 T C 0.830 175.700 174.700 0.284 0.000 1.095 222 T CA 0.193 62.441 62.100 0.246 0.000 1.026 222 T CB 1.814 70.813 68.868 0.219 0.000 1.390 222 T HN 0.915 nan 8.240 nan 0.000 0.513 223 E N 0.633 120.906 120.200 0.120 0.000 2.233 223 E HA -0.184 4.287 4.350 0.203 0.000 0.199 223 E C 1.447 178.090 176.600 0.073 0.000 1.004 223 E CA 1.523 58.011 56.400 0.147 0.000 0.819 223 E CB -0.898 28.757 29.700 -0.076 0.000 0.738 223 E HN 0.701 nan 8.360 nan 0.000 0.478 224 F N 2.371 122.215 119.950 -0.176 0.000 2.171 224 F HA -0.147 4.500 4.527 0.200 0.000 0.300 224 F C 2.168 177.951 175.800 -0.029 0.000 1.090 224 F CA 1.849 59.670 58.000 -0.299 0.000 1.293 224 F CB -0.119 38.233 39.000 -1.080 0.000 1.013 224 F HN -0.004 nan 8.300 nan 0.000 0.486 225 D N -1.110 119.496 120.400 0.345 0.000 2.117 225 D HA -0.226 4.536 4.640 0.203 0.000 0.198 225 D C 1.988 178.519 176.300 0.384 0.000 0.982 225 D CA 1.193 55.463 54.000 0.450 0.000 0.828 225 D CB -0.823 40.243 40.800 0.443 0.000 0.967 225 D HN 0.324 nan 8.370 nan 0.000 0.464 226 Y N 2.201 122.617 120.300 0.193 0.000 2.069 226 Y HA -0.267 4.406 4.550 0.205 0.000 0.278 226 Y C 2.256 178.203 175.900 0.077 0.000 1.175 226 Y CA 1.521 59.690 58.100 0.115 0.000 1.134 226 Y CB -0.636 37.882 38.460 0.097 0.000 0.965 226 Y HN -0.115 nan 8.280 nan 0.000 0.498 227 L N -0.547 120.623 121.223 -0.088 0.000 2.046 227 L HA -0.248 4.213 4.340 0.203 0.000 0.208 227 L C 2.608 179.333 176.870 -0.242 0.000 1.077 227 L CA 1.336 56.029 54.840 -0.246 0.000 0.747 227 L CB -0.637 41.341 42.059 -0.135 0.000 0.896 227 L HN 0.322 nan 8.230 nan 0.000 0.432 228 L N -1.571 119.563 121.223 -0.148 0.000 2.027 228 L HA -0.192 4.270 4.340 0.203 0.000 0.206 228 L C 2.508 179.209 176.870 -0.282 0.000 1.074 228 L CA 1.396 56.050 54.840 -0.311 0.000 0.745 228 L CB -0.438 41.462 42.059 -0.266 0.000 0.898 228 L HN 0.138 nan 8.230 nan 0.000 0.433 229 F N 0.111 119.984 119.950 -0.129 0.000 2.259 229 F HA -0.177 4.474 4.527 0.208 0.000 0.298 229 F C 2.839 178.496 175.800 -0.239 0.000 1.088 229 F CA 1.647 59.560 58.000 -0.145 0.000 1.358 229 F CB -0.630 38.307 39.000 -0.105 0.000 1.040 229 F HN 0.187 nan 8.300 nan 0.000 0.505 230 T N -4.006 110.432 114.554 -0.194 0.000 2.942 230 T HA -0.094 4.378 4.350 0.203 0.000 0.265 230 T C 2.128 176.721 174.700 -0.180 0.000 1.062 230 T CA 1.176 63.116 62.100 -0.266 0.000 1.139 230 T CB -0.611 67.982 68.868 -0.458 0.000 0.883 230 T HN 0.078 nan 8.240 nan 0.000 0.468 231 S N 1.735 117.331 115.700 -0.172 0.000 2.374 231 S HA 0.005 4.596 4.470 0.203 0.000 0.227 231 S C 1.906 176.489 174.600 -0.028 0.000 1.037 231 S CA 1.269 59.423 58.200 -0.075 0.000 1.024 231 S CB -0.610 62.551 63.200 -0.064 0.000 0.861 231 S HN 0.431 nan 8.310 nan 0.000 0.456 232 L N 1.152 122.329 121.223 -0.076 0.000 2.093 232 L HA -0.123 4.339 4.340 0.203 0.000 0.208 232 L C 2.978 179.801 176.870 -0.078 0.000 1.085 232 L CA 1.611 56.369 54.840 -0.136 0.000 0.755 232 L CB -1.169 40.687 42.059 -0.340 0.000 0.904 232 L HN 0.512 nan 8.230 nan 0.000 0.435 233 T N -4.305 110.188 114.554 -0.102 0.000 2.788 233 T HA -0.155 4.317 4.350 0.203 0.000 0.268 233 T C 1.991 176.743 174.700 0.087 0.000 1.044 233 T CA 1.554 63.628 62.100 -0.042 0.000 1.139 233 T CB -0.357 68.401 68.868 -0.182 0.000 0.867 233 T HN 0.181 nan 8.240 nan 0.000 0.454 234 S N 1.531 117.258 115.700 0.044 0.000 2.368 234 S HA 0.090 4.682 4.470 0.203 0.000 0.224 234 S C 1.964 176.590 174.600 0.043 0.000 1.029 234 S CA 1.204 59.434 58.200 0.050 0.000 0.988 234 S CB -0.488 62.724 63.200 0.021 0.000 0.838 234 S HN 0.514 nan 8.310 nan 0.000 0.462 235 I N 0.157 120.745 120.570 0.030 0.000 2.226 235 I HA -0.217 4.075 4.170 0.203 0.000 0.245 235 I C 2.200 178.338 176.117 0.035 0.000 1.100 235 I CA 1.348 62.655 61.300 0.011 0.000 1.374 235 I CB -0.392 37.595 38.000 -0.021 0.000 1.057 235 I HN 0.257 nan 8.210 nan 0.000 0.413 236 Y N 1.574 121.849 120.300 -0.043 0.000 2.128 236 Y HA -0.368 4.305 4.550 0.204 0.000 0.284 236 Y C 2.373 178.261 175.900 -0.020 0.000 1.154 236 Y CA 2.173 60.263 58.100 -0.017 0.000 1.149 236 Y CB -0.238 38.227 38.460 0.008 0.000 0.976 236 Y HN 0.203 nan 8.280 nan 0.000 0.505 237 D N 0.057 120.531 120.400 0.124 0.000 2.117 237 D HA -0.182 4.580 4.640 0.203 0.000 0.197 237 D C 2.080 178.336 176.300 -0.073 0.000 0.987 237 D CA 1.468 55.473 54.000 0.008 0.000 0.829 237 D CB -0.285 40.532 40.800 0.029 0.000 0.961 237 D HN 0.473 nan 8.370 nan 0.000 0.460 238 L N -0.216 120.975 121.223 -0.053 0.000 2.275 238 L HA -0.083 4.379 4.340 0.203 0.000 0.215 238 L C 2.356 179.162 176.870 -0.105 0.000 1.119 238 L CA 0.260 55.059 54.840 -0.068 0.000 0.790 238 L CB 0.074 42.107 42.059 -0.044 0.000 0.919 238 L HN -0.046 nan 8.230 nan 0.000 0.443 239 V N -0.079 119.746 119.914 -0.149 0.000 3.541 239 V HA 0.010 4.252 4.120 0.203 0.000 0.267 239 V C 1.216 177.168 176.094 -0.238 0.000 1.213 239 V CA 0.170 62.359 62.300 -0.184 0.000 1.149 239 V CB -0.095 31.609 31.823 -0.199 0.000 0.822 239 V HN 0.171 nan 8.190 nan 0.000 0.462 240 L N 2.073 123.142 121.223 -0.257 0.000 2.467 240 L HA 0.231 4.692 4.340 0.203 0.000 0.270 240 L C -1.279 175.445 176.870 -0.245 0.000 1.205 240 L CA -0.859 53.818 54.840 -0.272 0.000 0.828 240 L CB 0.020 41.956 42.059 -0.205 0.000 1.101 240 L HN 0.216 nan 8.230 nan 0.000 0.479 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 62.946 63.100 -0.256 0.000 0.800 241 P CB 0.000 31.515 31.700 -0.309 0.000 0.726