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 3cs6_1_A DATA FIRST_RESID 119 DATA SEQUENCE SLRPKLSEEQ QRIIAILLDA HHKTYDPTYS DFCQFRPPVR VNDGGGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSVT DATA SEQUENCE LELSQLSMLP HLADLVSYSI QKVIGFAKMI PGFRDLTSED QIVLLKSSAI DATA SEQUENCE EVIMLRSNES FTMDDMSWTC GNQDYKYRVS DVTKAGHSLE LIEPLIKFQV DATA SEQUENCE GLKKLNLHEE EHVLLMAICI VSPDRPGVQD AALIEAIQDR LSNTLQTYIR DATA SEQUENCE CRHPPPGSHL LYAKMIQKLA DLRSLNEEHS KQYRCLSFQP ECSMKLTPLV DATA SEQUENCE LEVFG 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.597 174.600 -0.004 0.000 1.055 119 S CA 0.000 58.201 58.200 0.001 0.000 1.107 119 S CB 0.000 63.200 63.200 0.001 0.000 0.593 120 L N 3.015 124.232 121.223 -0.009 0.000 2.453 120 L HA 0.431 4.774 4.340 0.004 0.000 0.272 120 L C 0.082 176.942 176.870 -0.016 0.000 1.182 120 L CA 0.336 55.169 54.840 -0.012 0.000 0.858 120 L CB 0.318 42.369 42.059 -0.013 0.000 1.120 120 L HN 0.376 nan 8.230 nan 0.000 0.474 121 R N 3.520 124.010 120.500 -0.016 0.000 2.564 121 R HA 0.288 4.631 4.340 0.004 0.000 0.282 121 R C -2.295 173.992 176.300 -0.021 0.000 1.573 121 R CA -1.474 54.613 56.100 -0.021 0.000 1.588 121 R CB 0.440 30.728 30.300 -0.020 0.000 1.154 121 R HN 0.444 nan 8.270 nan 0.000 0.606 122 P HA 0.034 nan 4.420 nan 0.000 0.269 122 P C -0.617 176.674 177.300 -0.015 0.000 1.209 122 P CA -0.129 62.961 63.100 -0.016 0.000 0.776 122 P CB 1.067 32.758 31.700 -0.016 0.000 0.876 123 K N 1.338 121.732 120.400 -0.010 0.000 2.219 123 K HA 0.266 4.588 4.320 0.004 0.000 0.258 123 K C 0.328 176.930 176.600 0.003 0.000 1.008 123 K CA -0.670 55.613 56.287 -0.007 0.000 0.928 123 K CB 0.241 32.740 32.500 -0.003 0.000 0.983 123 K HN 0.392 nan 8.250 nan 0.000 0.484 124 L N 2.287 123.517 121.223 0.012 0.000 2.455 124 L HA -0.003 4.340 4.340 0.004 0.000 0.272 124 L C 0.866 177.752 176.870 0.026 0.000 1.174 124 L CA -0.159 54.700 54.840 0.032 0.000 0.869 124 L CB 0.588 42.684 42.059 0.061 0.000 1.130 124 L HN 0.773 nan 8.230 nan 0.000 0.474 125 S N 1.574 117.288 115.700 0.024 0.000 2.608 125 S HA 0.092 4.564 4.470 0.004 0.000 0.261 125 S C 0.868 175.482 174.600 0.023 0.000 1.314 125 S CA -0.621 57.590 58.200 0.019 0.000 0.992 125 S CB 0.974 64.183 63.200 0.014 0.000 0.935 125 S HN 0.687 nan 8.310 nan 0.000 0.564 126 E N 0.441 120.652 120.200 0.019 0.000 2.110 126 E HA -0.207 4.146 4.350 0.004 0.000 0.193 126 E C 1.968 178.580 176.600 0.021 0.000 0.988 126 E CA 1.385 57.797 56.400 0.020 0.000 0.804 126 E CB -0.138 29.571 29.700 0.015 0.000 0.745 126 E HN 0.879 nan 8.360 nan 0.000 0.458 127 E N 0.936 121.146 120.200 0.017 0.000 2.077 127 E HA -0.235 4.118 4.350 0.004 0.000 0.193 127 E C 2.047 178.659 176.600 0.020 0.000 0.989 127 E CA 1.047 57.456 56.400 0.015 0.000 0.800 127 E CB 0.118 29.825 29.700 0.011 0.000 0.746 127 E HN 0.271 nan 8.360 nan 0.000 0.452 128 Q N -0.066 119.750 119.800 0.026 0.000 2.124 128 Q HA -0.194 4.149 4.340 0.004 0.000 0.202 128 Q C 2.255 178.285 176.000 0.049 0.000 0.977 128 Q CA 1.432 57.257 55.803 0.037 0.000 0.850 128 Q CB -0.017 28.749 28.738 0.045 0.000 0.901 128 Q HN 0.401 nan 8.270 nan 0.000 0.429 129 Q N 0.263 120.094 119.800 0.050 0.000 2.079 129 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 129 Q C 2.097 178.123 176.000 0.043 0.000 0.974 129 Q CA 1.052 56.891 55.803 0.059 0.000 0.840 129 Q CB -0.159 28.611 28.738 0.053 0.000 0.898 129 Q HN 0.244 nan 8.270 nan 0.000 0.430 130 R N 0.936 121.454 120.500 0.030 0.000 2.081 130 R HA -0.122 4.220 4.340 0.004 0.000 0.235 130 R C 2.103 178.410 176.300 0.012 0.000 1.131 130 R CA 1.122 57.234 56.100 0.020 0.000 0.960 130 R CB -0.164 30.144 30.300 0.014 0.000 0.856 130 R HN 0.225 nan 8.270 nan 0.000 0.436 131 I N 0.638 121.215 120.570 0.010 0.000 2.179 131 I HA -0.310 3.863 4.170 0.004 0.000 0.242 131 I C 2.271 178.384 176.117 -0.006 0.000 1.088 131 I CA 1.375 62.674 61.300 -0.002 0.000 1.357 131 I CB -0.214 37.787 38.000 0.002 0.000 1.051 131 I HN 0.242 nan 8.210 nan 0.000 0.409 132 I N 0.688 121.263 120.570 0.008 0.000 2.226 132 I HA -0.290 3.882 4.170 0.004 0.000 0.245 132 I C 2.811 178.928 176.117 -0.000 0.000 1.100 132 I CA 1.354 62.652 61.300 -0.003 0.000 1.374 132 I CB -0.480 37.531 38.000 0.018 0.000 1.057 132 I HN 0.189 nan 8.210 nan 0.000 0.413 133 A N 1.031 123.861 122.820 0.016 0.000 1.902 133 A HA -0.186 4.137 4.320 0.004 0.000 0.217 133 A C 2.302 179.887 177.584 0.003 0.000 1.181 133 A CA 1.535 53.584 52.037 0.020 0.000 0.623 133 A CB -0.823 18.195 19.000 0.030 0.000 0.818 133 A HN 0.380 nan 8.150 nan 0.000 0.443 134 I N -0.351 120.215 120.570 -0.007 0.000 2.226 134 I HA -0.262 3.911 4.170 0.004 0.000 0.245 134 I C 2.340 178.434 176.117 -0.038 0.000 1.100 134 I CA 1.178 62.464 61.300 -0.023 0.000 1.374 134 I CB -0.301 37.677 38.000 -0.037 0.000 1.057 134 I HN 0.301 nan 8.210 nan 0.000 0.413 135 L N -0.026 121.175 121.223 -0.037 0.000 2.093 135 L HA -0.192 4.150 4.340 0.004 0.000 0.208 135 L C 2.494 179.400 176.870 0.060 0.000 1.085 135 L CA 1.101 55.943 54.840 0.003 0.000 0.755 135 L CB -0.462 41.606 42.059 0.017 0.000 0.904 135 L HN 0.275 nan 8.230 nan 0.000 0.435 136 L N -0.227 120.969 121.223 -0.045 0.000 2.056 136 L HA -0.237 4.105 4.340 0.004 0.000 0.207 136 L C 2.245 178.877 176.870 -0.397 0.000 1.078 136 L CA 1.534 56.238 54.840 -0.226 0.000 0.749 136 L CB -0.481 41.483 42.059 -0.158 0.000 0.901 136 L HN 0.303 nan 8.230 nan 0.000 0.433 137 D N -0.048 120.279 120.400 -0.122 0.000 2.117 137 D HA -0.183 4.459 4.640 0.004 0.000 0.197 137 D C 2.160 178.488 176.300 0.047 0.000 0.987 137 D CA 1.332 55.329 54.000 -0.005 0.000 0.829 137 D CB 0.148 40.970 40.800 0.037 0.000 0.961 137 D HN 0.243 nan 8.370 nan 0.000 0.460 138 A N -0.553 122.308 122.820 0.068 0.000 1.908 138 A HA -0.229 4.094 4.320 0.004 0.000 0.218 138 A C 2.172 179.957 177.584 0.334 0.000 1.181 138 A CA 2.099 54.227 52.037 0.151 0.000 0.627 138 A CB -1.185 17.830 19.000 0.025 0.000 0.818 138 A HN 0.515 nan 8.150 nan 0.000 0.445 139 H N -0.820 118.395 119.070 0.240 0.000 2.357 139 H HA -0.106 4.453 4.556 0.005 0.000 0.301 139 H C 1.829 177.273 175.328 0.194 0.000 1.082 139 H CA 2.131 58.270 56.048 0.152 0.000 1.342 139 H CB -0.468 29.287 29.762 -0.011 0.000 1.389 139 H HN 0.760 nan 8.280 nan 0.000 0.511 140 H N -0.412 118.708 119.070 0.084 0.000 2.456 140 H HA -0.030 4.528 4.556 0.004 0.000 0.296 140 H C 1.741 177.072 175.328 0.003 0.000 1.079 140 H CA 0.921 56.971 56.048 0.003 0.000 1.322 140 H CB 0.326 30.119 29.762 0.052 0.000 1.388 140 H HN 0.327 nan 8.280 nan 0.000 0.538 141 K N 0.060 120.552 120.400 0.154 0.000 2.314 141 K HA -0.011 4.311 4.320 0.004 0.000 0.198 141 K C 1.550 178.191 176.600 0.068 0.000 1.045 141 K CA 1.371 57.716 56.287 0.096 0.000 0.988 141 K CB 0.505 33.057 32.500 0.087 0.000 0.783 141 K HN 0.318 nan 8.250 nan 0.000 0.484 142 T N -3.095 111.508 114.554 0.082 0.000 3.040 142 T HA 0.081 4.433 4.350 0.004 0.000 0.266 142 T C -0.349 174.383 174.700 0.054 0.000 1.005 142 T CA -0.397 61.741 62.100 0.064 0.000 0.906 142 T CB -0.034 68.911 68.868 0.129 0.000 1.082 142 T HN 0.042 nan 8.240 nan 0.000 0.531 143 Y N 2.296 122.513 120.300 -0.139 0.000 2.402 143 Y HA 0.501 5.054 4.550 0.005 0.000 0.325 143 Y C -1.226 174.596 175.900 -0.130 0.000 1.009 143 Y CA -1.922 56.091 58.100 -0.145 0.000 1.278 143 Y CB 1.125 39.324 38.460 -0.435 0.000 1.105 143 Y HN 0.032 nan 8.280 nan 0.000 0.476 144 D N 8.391 128.630 120.400 -0.268 0.000 2.352 144 D HA 0.184 4.827 4.640 0.004 0.000 0.245 144 D C -1.806 174.140 176.300 -0.589 0.000 1.224 144 D CA -2.359 51.472 54.000 -0.282 0.000 0.879 144 D CB 1.513 42.193 40.800 -0.200 0.000 1.057 144 D HN 0.348 nan 8.370 nan 0.000 0.491 145 P HA -0.067 nan 4.420 nan 0.000 0.242 145 P C 0.764 177.569 177.300 -0.826 0.000 1.197 145 P CA 0.697 63.525 63.100 -0.454 0.000 0.765 145 P CB 0.075 31.731 31.700 -0.073 0.000 0.936 146 T N -6.051 108.058 114.554 -0.743 0.000 3.040 146 T HA 0.034 4.386 4.350 0.004 0.000 0.250 146 T C 0.658 175.006 174.700 -0.587 0.000 1.058 146 T CA -0.287 61.502 62.100 -0.518 0.000 0.988 146 T CB -1.048 67.654 68.868 -0.277 0.000 0.993 146 T HN -0.003 nan 8.240 nan 0.000 0.519 147 Y N 1.927 121.931 120.300 -0.494 0.000 3.721 147 Y HA -0.289 4.263 4.550 0.004 0.000 0.218 147 Y C 1.814 177.226 175.900 -0.813 0.000 1.188 147 Y CA 0.276 57.759 58.100 -1.028 0.000 1.607 147 Y CB -2.938 34.646 38.460 -1.459 0.000 1.496 147 Y HN 0.544 nan 8.280 nan 0.000 0.626 148 S N -1.656 113.808 115.700 -0.393 0.000 2.469 148 S HA -0.153 4.319 4.470 0.004 0.000 0.238 148 S C 1.302 175.763 174.600 -0.231 0.000 0.998 148 S CA 1.311 59.348 58.200 -0.270 0.000 0.957 148 S CB 0.102 63.195 63.200 -0.178 0.000 0.764 148 S HN 0.536 nan 8.310 nan 0.000 0.514 149 D N 0.410 120.688 120.400 -0.204 0.000 2.348 149 D HA 0.162 4.805 4.640 0.004 0.000 0.211 149 D C 0.970 176.946 176.300 -0.540 0.000 0.998 149 D CA 0.189 54.055 54.000 -0.222 0.000 0.873 149 D CB -0.293 40.458 40.800 -0.081 0.000 0.925 149 D HN 0.347 nan 8.370 nan 0.000 0.524 150 F N 1.438 120.815 119.950 -0.954 0.000 2.250 150 F HA -0.164 4.365 4.527 0.003 0.000 0.301 150 F C 2.492 177.799 175.800 -0.821 0.000 1.077 150 F CA 0.177 57.410 58.000 -1.280 0.000 1.348 150 F CB -1.415 37.151 39.000 -0.724 0.000 1.040 150 F HN 0.159 nan 8.300 nan 0.000 0.509 151 C N -1.039 118.049 119.300 -0.354 0.000 2.491 151 C HA -0.028 4.435 4.460 0.004 0.000 0.277 151 C C 2.053 177.024 174.990 -0.032 0.000 1.455 151 C CA 0.012 58.998 59.018 -0.054 0.000 1.758 151 C CB -1.698 26.022 27.740 -0.033 0.000 1.745 151 C HN 0.483 nan 8.230 nan 0.000 0.558 152 Q N -0.047 119.641 119.800 -0.185 0.000 2.398 152 Q HA 0.240 4.582 4.340 0.004 0.000 0.204 152 Q C 0.333 176.424 176.000 0.152 0.000 0.932 152 Q CA 0.251 56.037 55.803 -0.028 0.000 0.916 152 Q CB 0.038 28.761 28.738 -0.025 0.000 1.024 152 Q HN 0.774 nan 8.270 nan 0.000 0.504 153 F N 1.173 121.161 119.950 0.063 0.000 2.440 153 F HA 0.189 4.718 4.527 0.004 0.000 0.323 153 F C 1.045 176.929 175.800 0.140 0.000 1.192 153 F CA -1.106 56.916 58.000 0.036 0.000 1.252 153 F CB 0.496 39.430 39.000 -0.110 0.000 1.214 153 F HN -0.146 nan 8.300 nan 0.000 0.578 154 R N 2.114 122.804 120.500 0.317 0.000 2.640 154 R HA 0.063 4.405 4.340 0.004 0.000 0.270 154 R C -2.269 174.235 176.300 0.340 0.000 1.024 154 R CA -1.278 54.963 56.100 0.235 0.000 1.085 154 R CB -0.175 30.213 30.300 0.147 0.000 0.963 154 R HN 0.243 nan 8.270 nan 0.000 0.426 155 P HA 0.013 nan 4.420 nan 0.000 0.266 155 P C -2.500 174.821 177.300 0.035 0.000 1.195 155 P CA -1.030 62.146 63.100 0.126 0.000 0.768 155 P CB 0.266 32.000 31.700 0.057 0.000 0.838 156 P HA 0.152 nan 4.420 nan 0.000 0.279 156 P C -0.770 176.469 177.300 -0.101 0.000 1.239 156 P CA -0.086 62.876 63.100 -0.230 0.000 0.789 156 P CB 0.825 32.206 31.700 -0.531 0.000 0.933 157 V N 4.878 124.775 119.914 -0.028 0.000 2.577 157 V HA 0.385 4.508 4.120 0.004 0.000 0.303 157 V C 0.171 176.263 176.094 -0.003 0.000 1.042 157 V CA -0.631 61.659 62.300 -0.018 0.000 0.872 157 V CB 1.989 33.813 31.823 0.002 0.000 0.998 157 V HN 0.444 nan 8.190 nan 0.000 0.423 158 R N 2.773 123.267 120.500 -0.010 0.000 2.312 158 R HA 0.554 4.897 4.340 0.004 0.000 0.310 158 R C -0.388 175.914 176.300 0.003 0.000 1.064 158 R CA -0.349 55.753 56.100 0.003 0.000 0.983 158 R CB 1.581 31.881 30.300 -0.000 0.000 1.139 158 R HN 0.728 nan 8.270 nan 0.000 0.536 159 V N 0.128 120.047 119.914 0.008 0.000 3.051 159 V HA 0.229 4.351 4.120 0.004 0.000 0.306 159 V C 0.287 176.385 176.094 0.008 0.000 1.083 159 V CA -0.893 61.411 62.300 0.006 0.000 1.104 159 V CB 0.833 32.661 31.823 0.007 0.000 1.027 159 V HN 0.578 nan 8.190 nan 0.000 0.483 160 N N 2.650 121.354 118.700 0.006 0.000 2.406 160 N HA 0.180 4.922 4.740 0.004 0.000 0.265 160 N C -0.438 175.078 175.510 0.009 0.000 1.203 160 N CA 0.416 53.470 53.050 0.007 0.000 0.945 160 N CB 0.670 39.159 38.487 0.004 0.000 1.165 160 N HN 0.966 nan 8.380 nan 0.000 0.485 161 D N 0.653 121.061 120.400 0.013 0.000 2.997 161 D HA 0.212 4.855 4.640 0.004 0.000 0.362 161 D C 1.287 177.598 176.300 0.018 0.000 1.298 161 D CA -0.516 53.493 54.000 0.015 0.000 0.756 161 D CB -0.182 40.629 40.800 0.017 0.000 1.216 161 D HN 0.499 nan 8.370 nan 0.000 0.496 162 G N -0.212 108.597 108.800 0.016 0.000 2.462 162 G HA2 -0.163 3.800 3.960 0.004 0.000 0.220 162 G HA3 -0.163 3.800 3.960 0.004 0.000 0.220 162 G C 1.378 176.288 174.900 0.018 0.000 1.121 162 G CA 0.653 45.763 45.100 0.017 0.000 0.758 162 G HN 0.423 nan 8.290 nan 0.000 0.559 163 G N -0.188 108.621 108.800 0.015 0.000 2.813 163 G HA2 0.412 4.374 3.960 0.004 0.000 0.209 163 G HA3 0.412 4.374 3.960 0.004 0.000 0.209 163 G C 1.065 175.975 174.900 0.017 0.000 1.150 163 G CA 0.560 45.669 45.100 0.015 0.000 0.785 163 G HN 1.227 nan 8.290 nan 0.000 0.535 217 V N 4.534 124.449 119.914 0.002 0.000 2.407 217 V HA -0.109 4.014 4.120 0.004 0.000 0.248 217 V C 2.641 178.729 176.094 -0.009 0.000 1.055 217 V CA 2.597 64.894 62.300 -0.005 0.000 1.049 217 V CB -1.109 30.711 31.823 -0.005 0.000 0.662 217 V HN 0.923 nan 8.190 nan 0.000 0.455 218 T N 0.667 115.217 114.554 -0.006 0.000 2.708 218 T HA -0.198 4.155 4.350 0.004 0.000 0.266 218 T C 1.902 176.598 174.700 -0.007 0.000 1.037 218 T CA 1.975 64.071 62.100 -0.007 0.000 1.146 218 T CB -0.344 68.522 68.868 -0.004 0.000 0.865 218 T HN 0.333 nan 8.240 nan 0.000 0.435 219 L N 1.292 122.513 121.223 -0.004 0.000 2.056 219 L HA -0.002 4.341 4.340 0.004 0.000 0.207 219 L C 2.260 179.127 176.870 -0.005 0.000 1.078 219 L CA 1.786 56.624 54.840 -0.003 0.000 0.749 219 L CB -0.648 41.411 42.059 0.001 0.000 0.901 219 L HN 0.234 nan 8.230 nan 0.000 0.433 220 E N -0.430 119.767 120.200 -0.006 0.000 2.085 220 E HA -0.235 4.118 4.350 0.004 0.000 0.194 220 E C 2.241 178.828 176.600 -0.023 0.000 0.994 220 E CA 1.737 58.131 56.400 -0.010 0.000 0.801 220 E CB -0.291 29.404 29.700 -0.008 0.000 0.743 220 E HN 0.512 nan 8.360 nan 0.000 0.453 221 L N 0.778 121.984 121.223 -0.028 0.000 2.156 221 L HA -0.117 4.226 4.340 0.004 0.000 0.208 221 L C 2.637 179.492 176.870 -0.027 0.000 1.095 221 L CA 1.049 55.866 54.840 -0.037 0.000 0.770 221 L CB -0.395 41.642 42.059 -0.036 0.000 0.914 221 L HN 0.205 nan 8.230 nan 0.000 0.439 222 S N -1.090 114.600 115.700 -0.017 0.000 2.402 222 S HA -0.159 4.314 4.470 0.004 0.000 0.229 222 S C 1.864 176.458 174.600 -0.011 0.000 1.021 222 S CA 0.701 58.894 58.200 -0.012 0.000 0.974 222 S CB -0.071 63.124 63.200 -0.008 0.000 0.800 222 S HN 0.398 nan 8.310 nan 0.000 0.484 223 Q N 0.605 120.399 119.800 -0.010 0.000 2.387 223 Q HA 0.389 4.731 4.340 0.004 0.000 0.208 223 Q C 0.964 176.960 176.000 -0.006 0.000 0.935 223 Q CA 0.243 56.043 55.803 -0.005 0.000 0.891 223 Q CB -0.372 28.366 28.738 -0.001 0.000 1.007 223 Q HN 0.585 nan 8.270 nan 0.000 0.548 224 L N 2.660 123.876 121.223 -0.012 0.000 3.739 224 L HA -0.275 4.068 4.340 0.004 0.000 0.442 224 L C 1.411 178.283 176.870 0.003 0.000 1.241 224 L CA 0.294 55.126 54.840 -0.015 0.000 0.819 224 L CB -1.820 40.221 42.059 -0.031 0.000 1.679 224 L HN 0.231 nan 8.230 nan 0.000 0.889 225 S N -1.040 114.666 115.700 0.011 0.000 2.383 225 S HA -0.161 4.311 4.470 0.004 0.000 0.229 225 S C 1.528 176.150 174.600 0.037 0.000 1.030 225 S CA 1.430 59.642 58.200 0.020 0.000 1.002 225 S CB -0.031 63.179 63.200 0.017 0.000 0.829 225 S HN 0.539 nan 8.310 nan 0.000 0.467 226 M N 0.404 120.031 119.600 0.045 0.000 2.495 226 M HA 0.359 4.842 4.480 0.004 0.000 0.237 226 M C 1.659 178.002 176.300 0.071 0.000 1.131 226 M CA 0.106 55.451 55.300 0.075 0.000 1.032 226 M CB -0.678 31.973 32.600 0.085 0.000 1.513 226 M HN 0.377 nan 8.290 nan 0.000 0.488 227 L N 1.755 123.001 121.223 0.038 0.000 2.046 227 L HA -0.045 4.297 4.340 0.004 0.000 0.208 227 L C -0.852 176.027 176.870 0.016 0.000 1.077 227 L CA 2.316 57.166 54.840 0.017 0.000 0.747 227 L CB -1.685 40.371 42.059 -0.005 0.000 0.896 227 L HN 0.070 nan 8.230 nan 0.000 0.432 228 P HA -0.185 nan 4.420 nan 0.000 0.215 228 P C 1.244 178.562 177.300 0.029 0.000 1.157 228 P CA 1.670 64.790 63.100 0.033 0.000 0.868 228 P CB -0.079 31.656 31.700 0.057 0.000 0.788 229 H N -0.548 118.521 119.070 -0.002 0.000 2.326 229 H HA -0.028 4.530 4.556 0.004 0.000 0.301 229 H C 1.781 177.042 175.328 -0.113 0.000 1.081 229 H CA 1.473 57.529 56.048 0.013 0.000 1.334 229 H CB -0.909 28.910 29.762 0.094 0.000 1.385 229 H HN -0.054 nan 8.280 nan 0.000 0.504 230 L N -0.413 120.734 121.223 -0.126 0.000 2.141 230 L HA -0.047 4.295 4.340 0.004 0.000 0.209 230 L C 2.750 179.450 176.870 -0.284 0.000 1.094 230 L CA 0.769 55.443 54.840 -0.278 0.000 0.763 230 L CB -0.572 41.389 42.059 -0.163 0.000 0.908 230 L HN 0.414 nan 8.230 nan 0.000 0.437 231 A N -0.062 122.651 122.820 -0.179 0.000 1.898 231 A HA -0.206 4.117 4.320 0.004 0.000 0.216 231 A C 1.902 179.330 177.584 -0.259 0.000 1.181 231 A CA 1.782 53.739 52.037 -0.133 0.000 0.620 231 A CB -0.395 18.577 19.000 -0.046 0.000 0.819 231 A HN 0.299 nan 8.150 nan 0.000 0.442 232 D N -0.460 119.703 120.400 -0.395 0.000 2.117 232 D HA -0.116 4.527 4.640 0.004 0.000 0.198 232 D C 1.855 177.483 176.300 -1.120 0.000 0.982 232 D CA 1.233 54.843 54.000 -0.650 0.000 0.828 232 D CB -0.348 40.064 40.800 -0.646 0.000 0.967 232 D HN 0.357 nan 8.370 nan 0.000 0.464 233 L N 0.423 120.940 121.223 -1.177 0.000 2.046 233 L HA -0.116 4.227 4.340 0.004 0.000 0.208 233 L C 2.121 178.694 176.870 -0.495 0.000 1.077 233 L CA 1.387 55.593 54.840 -1.058 0.000 0.747 233 L CB -0.520 41.042 42.059 -0.828 0.000 0.896 233 L HN -0.123 nan 8.230 nan 0.000 0.432 234 V N -1.039 118.658 119.914 -0.362 0.000 2.358 234 V HA -0.240 3.882 4.120 0.004 0.000 0.246 234 V C 2.757 178.781 176.094 -0.116 0.000 1.047 234 V CA 1.756 63.951 62.300 -0.174 0.000 1.035 234 V CB -0.531 31.235 31.823 -0.096 0.000 0.658 234 V HN 0.625 nan 8.190 nan 0.000 0.452 235 S N -1.145 114.460 115.700 -0.159 0.000 2.356 235 S HA -0.267 4.206 4.470 0.004 0.000 0.223 235 S C 2.007 176.558 174.600 -0.082 0.000 1.032 235 S CA 2.053 60.184 58.200 -0.116 0.000 1.005 235 S CB -0.451 62.671 63.200 -0.130 0.000 0.867 235 S HN 0.697 nan 8.310 nan 0.000 0.449 236 Y N 1.912 122.043 120.300 -0.281 0.000 2.165 236 Y HA -0.128 4.425 4.550 0.004 0.000 0.286 236 Y C 2.482 178.345 175.900 -0.063 0.000 1.155 236 Y CA 2.058 60.066 58.100 -0.153 0.000 1.164 236 Y CB -0.671 37.680 38.460 -0.182 0.000 0.978 236 Y HN 0.275 nan 8.280 nan 0.000 0.513 237 S N 0.620 116.370 115.700 0.084 0.000 2.383 237 S HA -0.156 4.317 4.470 0.004 0.000 0.227 237 S C 1.969 176.544 174.600 -0.041 0.000 1.026 237 S CA 1.549 59.773 58.200 0.040 0.000 0.981 237 S CB -0.444 62.804 63.200 0.080 0.000 0.818 237 S HN 0.509 nan 8.310 nan 0.000 0.472 238 I N 1.661 122.195 120.570 -0.060 0.000 2.226 238 I HA -0.236 3.937 4.170 0.004 0.000 0.245 238 I C 2.663 178.728 176.117 -0.085 0.000 1.100 238 I CA 1.163 62.417 61.300 -0.077 0.000 1.374 238 I CB -0.396 37.538 38.000 -0.111 0.000 1.057 238 I HN 0.343 nan 8.210 nan 0.000 0.413 239 Q N 0.554 120.288 119.800 -0.111 0.000 2.084 239 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 239 Q C 2.203 178.131 176.000 -0.119 0.000 0.978 239 Q CA 1.150 56.884 55.803 -0.116 0.000 0.844 239 Q CB -0.056 28.599 28.738 -0.139 0.000 0.898 239 Q HN 0.355 nan 8.270 nan 0.000 0.426 240 K N 0.240 120.537 120.400 -0.171 0.000 2.097 240 K HA -0.073 4.250 4.320 0.004 0.000 0.205 240 K C 2.108 178.712 176.600 0.007 0.000 1.050 240 K CA 0.772 56.992 56.287 -0.112 0.000 0.938 240 K CB -0.557 31.851 32.500 -0.154 0.000 0.718 240 K HN 0.085 nan 8.250 nan 0.000 0.442 241 V N 1.812 121.730 119.914 0.006 0.000 2.407 241 V HA -0.196 3.926 4.120 0.004 0.000 0.248 241 V C 2.326 178.444 176.094 0.040 0.000 1.055 241 V CA 1.306 63.637 62.300 0.053 0.000 1.049 241 V CB -0.391 31.438 31.823 0.009 0.000 0.662 241 V HN 0.184 nan 8.190 nan 0.000 0.455 242 I N 0.615 121.176 120.570 -0.014 0.000 2.226 242 I HA -0.176 3.997 4.170 0.004 0.000 0.245 242 I C 2.578 178.676 176.117 -0.033 0.000 1.100 242 I CA 1.738 63.018 61.300 -0.033 0.000 1.374 242 I CB -0.868 37.116 38.000 -0.027 0.000 1.057 242 I HN 0.408 nan 8.210 nan 0.000 0.413 243 G N 0.506 109.304 108.800 -0.004 0.000 2.418 243 G HA2 -0.310 3.652 3.960 0.004 0.000 0.217 243 G HA3 -0.310 3.652 3.960 0.004 0.000 0.217 243 G C 1.595 176.506 174.900 0.018 0.000 1.158 243 G CA 0.515 45.618 45.100 0.006 0.000 0.771 243 G HN 0.337 nan 8.290 nan 0.000 0.545 244 F N 2.481 122.381 119.950 -0.083 0.000 2.102 244 F HA 0.072 4.602 4.527 0.004 0.000 0.298 244 F C 2.786 178.478 175.800 -0.180 0.000 1.105 244 F CA 1.387 59.338 58.000 -0.082 0.000 1.239 244 F CB -0.442 38.535 39.000 -0.037 0.000 0.991 244 F HN 0.224 nan 8.300 nan 0.000 0.474 245 A N 0.443 123.080 122.820 -0.305 0.000 1.908 245 A HA -0.253 4.070 4.320 0.004 0.000 0.218 245 A C 2.210 179.291 177.584 -0.838 0.000 1.181 245 A CA 2.042 53.623 52.037 -0.760 0.000 0.627 245 A CB -0.811 17.671 19.000 -0.862 0.000 0.818 245 A HN 0.507 nan 8.150 nan 0.000 0.445 246 K N -1.026 119.142 120.400 -0.387 0.000 2.280 246 K HA 0.014 4.337 4.320 0.004 0.000 0.202 246 K C 1.596 178.147 176.600 -0.081 0.000 1.047 246 K CA 1.306 57.555 56.287 -0.063 0.000 0.942 246 K CB -0.188 32.324 32.500 0.020 0.000 0.739 246 K HN 0.534 nan 8.250 nan 0.000 0.457 247 M N 0.489 119.956 119.600 -0.222 0.000 2.502 247 M HA 0.117 4.600 4.480 0.004 0.000 0.243 247 M C 0.169 176.316 176.300 -0.254 0.000 1.130 247 M CA 0.135 55.316 55.300 -0.198 0.000 1.055 247 M CB 0.323 32.807 32.600 -0.193 0.000 1.457 247 M HN -0.008 nan 8.290 nan 0.000 0.488 248 I N 2.632 122.986 120.570 -0.360 0.000 2.598 248 I HA 0.036 4.209 4.170 0.004 0.000 0.284 248 I C -2.026 174.039 176.117 -0.087 0.000 1.140 248 I CA -1.694 59.429 61.300 -0.294 0.000 1.420 248 I CB 0.067 37.872 38.000 -0.325 0.000 1.387 248 I HN -0.221 nan 8.210 nan 0.000 0.553 249 P HA 0.000 nan 4.420 nan 0.000 0.260 249 P C 0.810 178.120 177.300 0.017 0.000 1.185 249 P CA 0.827 63.915 63.100 -0.020 0.000 0.763 249 P CB 0.554 32.240 31.700 -0.023 0.000 0.776 250 G N 2.912 111.731 108.800 0.031 0.000 2.258 250 G HA2 -0.375 3.588 3.960 0.004 0.000 0.233 250 G HA3 -0.375 3.588 3.960 0.004 0.000 0.233 250 G C 0.917 175.852 174.900 0.059 0.000 1.006 250 G CA 0.109 45.229 45.100 0.034 0.000 0.620 250 G HN 0.472 nan 8.290 nan 0.000 0.511 251 F N 2.335 122.248 119.950 -0.061 0.000 2.161 251 F HA 0.015 4.545 4.527 0.004 0.000 0.300 251 F C 2.628 178.399 175.800 -0.048 0.000 1.089 251 F CA 2.222 60.187 58.000 -0.059 0.000 1.282 251 F CB 0.041 38.992 39.000 -0.082 0.000 1.010 251 F HN 0.120 nan 8.300 nan 0.000 0.485 252 R N 0.452 120.978 120.500 0.043 0.000 2.237 252 R HA -0.092 4.250 4.340 0.004 0.000 0.219 252 R C 1.473 177.721 176.300 -0.087 0.000 1.080 252 R CA 1.003 57.083 56.100 -0.033 0.000 0.995 252 R CB -1.124 29.187 30.300 0.018 0.000 0.875 252 R HN 0.396 nan 8.270 nan 0.000 0.462 253 D N 0.567 120.919 120.400 -0.081 0.000 2.317 253 D HA 0.001 4.643 4.640 0.004 0.000 0.211 253 D C 0.768 176.998 176.300 -0.116 0.000 0.966 253 D CA 0.370 54.324 54.000 -0.077 0.000 0.876 253 D CB 0.247 41.017 40.800 -0.050 0.000 0.927 253 D HN 0.138 nan 8.370 nan 0.000 0.519 254 L N 1.205 122.310 121.223 -0.196 0.000 2.436 254 L HA 0.128 4.470 4.340 0.004 0.000 0.265 254 L C 1.241 177.986 176.870 -0.208 0.000 1.168 254 L CA -0.511 54.192 54.840 -0.228 0.000 0.815 254 L CB 0.740 42.575 42.059 -0.374 0.000 1.109 254 L HN -0.054 nan 8.230 nan 0.000 0.462 255 T N -2.023 112.436 114.554 -0.159 0.000 2.856 255 T HA -0.017 4.335 4.350 0.004 0.000 0.306 255 T C 1.196 175.808 174.700 -0.146 0.000 1.062 255 T CA -0.134 61.892 62.100 -0.123 0.000 1.083 255 T CB 1.296 70.111 68.868 -0.088 0.000 0.984 255 T HN 0.638 nan 8.240 nan 0.000 0.542 256 S N 0.032 115.668 115.700 -0.107 0.000 2.370 256 S HA -0.203 4.270 4.470 0.004 0.000 0.226 256 S C 1.898 176.448 174.600 -0.084 0.000 1.033 256 S CA 1.860 60.005 58.200 -0.093 0.000 1.011 256 S CB -0.696 62.470 63.200 -0.057 0.000 0.852 256 S HN 0.908 nan 8.310 nan 0.000 0.457 257 E N 0.071 120.228 120.200 -0.072 0.000 2.058 257 E HA -0.206 4.147 4.350 0.004 0.000 0.194 257 E C 1.407 177.967 176.600 -0.066 0.000 0.997 257 E CA 1.711 58.077 56.400 -0.057 0.000 0.801 257 E CB -0.231 29.441 29.700 -0.047 0.000 0.746 257 E HN 0.462 nan 8.360 nan 0.000 0.450 258 D N 0.107 120.451 120.400 -0.093 0.000 2.149 258 D HA -0.117 4.526 4.640 0.004 0.000 0.201 258 D C 2.017 178.241 176.300 -0.126 0.000 0.972 258 D CA 0.766 54.706 54.000 -0.099 0.000 0.835 258 D CB -0.141 40.589 40.800 -0.116 0.000 0.966 258 D HN 0.320 nan 8.370 nan 0.000 0.476 259 Q N -0.089 119.582 119.800 -0.216 0.000 2.050 259 Q HA -0.119 4.224 4.340 0.004 0.000 0.202 259 Q C 2.104 178.126 176.000 0.036 0.000 0.980 259 Q CA 0.771 56.418 55.803 -0.260 0.000 0.840 259 Q CB 0.093 28.608 28.738 -0.371 0.000 0.898 259 Q HN 0.282 nan 8.270 nan 0.000 0.424 260 I N 0.081 120.650 120.570 -0.002 0.000 2.252 260 I HA -0.193 3.979 4.170 0.004 0.000 0.245 260 I C 2.334 178.457 176.117 0.009 0.000 1.102 260 I CA 0.994 62.304 61.300 0.016 0.000 1.385 260 I CB -1.174 36.818 38.000 -0.013 0.000 1.064 260 I HN 0.057 nan 8.210 nan 0.000 0.414 261 V N 1.170 121.082 119.914 -0.004 0.000 2.295 261 V HA -0.255 3.867 4.120 0.004 0.000 0.246 261 V C 2.637 178.741 176.094 0.018 0.000 1.049 261 V CA 1.529 63.826 62.300 -0.004 0.000 1.024 261 V CB -0.529 31.287 31.823 -0.012 0.000 0.648 261 V HN 0.320 nan 8.190 nan 0.000 0.447 262 L N -0.954 120.300 121.223 0.052 0.000 2.046 262 L HA -0.176 4.166 4.340 0.004 0.000 0.208 262 L C 2.407 179.332 176.870 0.091 0.000 1.077 262 L CA 1.438 56.335 54.840 0.095 0.000 0.747 262 L CB -0.524 41.648 42.059 0.189 0.000 0.896 262 L HN 0.302 nan 8.230 nan 0.000 0.432 263 L N -0.384 120.905 121.223 0.111 0.000 2.027 263 L HA -0.210 4.132 4.340 0.004 0.000 0.206 263 L C 2.684 179.538 176.870 -0.026 0.000 1.074 263 L CA 1.412 56.282 54.840 0.050 0.000 0.745 263 L CB -0.417 41.682 42.059 0.068 0.000 0.898 263 L HN 0.191 nan 8.230 nan 0.000 0.433 264 K N -0.161 120.213 120.400 -0.044 0.000 2.057 264 K HA -0.141 4.181 4.320 0.004 0.000 0.207 264 K C 2.314 178.864 176.600 -0.084 0.000 1.049 264 K CA 1.748 57.971 56.287 -0.106 0.000 0.931 264 K CB -0.158 32.283 32.500 -0.099 0.000 0.714 264 K HN 0.383 nan 8.250 nan 0.000 0.440 265 S N 0.400 116.080 115.700 -0.032 0.000 2.428 265 S HA -0.091 4.382 4.470 0.004 0.000 0.230 265 S C 1.997 176.593 174.600 -0.006 0.000 1.014 265 S CA 1.273 59.467 58.200 -0.011 0.000 0.957 265 S CB -0.085 63.116 63.200 0.001 0.000 0.784 265 S HN 0.276 nan 8.310 nan 0.000 0.499 266 S N 1.234 116.928 115.700 -0.010 0.000 2.503 266 S HA 0.505 4.978 4.470 0.004 0.000 0.215 266 S C 1.976 176.561 174.600 -0.025 0.000 1.003 266 S CA 0.298 58.490 58.200 -0.012 0.000 0.910 266 S CB -0.371 62.830 63.200 0.001 0.000 0.790 266 S HN 0.655 nan 8.310 nan 0.000 0.514 267 A N 2.714 125.510 122.820 -0.039 0.000 1.894 267 A HA -0.182 4.140 4.320 0.004 0.000 0.220 267 A C 2.103 179.676 177.584 -0.018 0.000 1.237 267 A CA 2.122 54.128 52.037 -0.050 0.000 0.660 267 A CB -1.191 17.728 19.000 -0.135 0.000 0.835 267 A HN 0.585 nan 8.150 nan 0.000 0.461 268 I N -0.006 120.580 120.570 0.027 0.000 2.361 268 I HA -0.190 3.983 4.170 0.004 0.000 0.251 268 I C 2.175 178.216 176.117 -0.126 0.000 1.133 268 I CA 1.926 63.189 61.300 -0.063 0.000 1.413 268 I CB -0.418 37.460 38.000 -0.203 0.000 1.073 268 I HN 0.504 nan 8.210 nan 0.000 0.424 269 E N -0.593 119.549 120.200 -0.096 0.000 2.072 269 E HA -0.154 4.199 4.350 0.004 0.000 0.191 269 E C 2.239 178.796 176.600 -0.072 0.000 0.985 269 E CA 1.496 57.826 56.400 -0.116 0.000 0.801 269 E CB -0.123 29.521 29.700 -0.094 0.000 0.750 269 E HN 0.359 nan 8.360 nan 0.000 0.452 270 V N 1.363 121.249 119.914 -0.046 0.000 2.515 270 V HA -0.212 3.910 4.120 0.004 0.000 0.250 270 V C 2.160 178.251 176.094 -0.005 0.000 1.058 270 V CA 1.222 63.501 62.300 -0.035 0.000 1.064 270 V CB -0.331 31.471 31.823 -0.036 0.000 0.675 270 V HN 0.259 nan 8.190 nan 0.000 0.461 271 I N -0.639 119.926 120.570 -0.009 0.000 2.202 271 I HA -0.288 3.885 4.170 0.004 0.000 0.242 271 I C 2.504 178.649 176.117 0.047 0.000 1.091 271 I CA 1.796 63.106 61.300 0.016 0.000 1.368 271 I CB -0.206 37.769 38.000 -0.041 0.000 1.058 271 I HN 0.266 nan 8.210 nan 0.000 0.410 272 M N -0.098 119.502 119.600 0.000 0.000 2.117 272 M HA -0.231 4.252 4.480 0.004 0.000 0.262 272 M C 2.323 178.777 176.300 0.257 0.000 1.065 272 M CA 1.839 57.184 55.300 0.075 0.000 1.114 272 M CB -0.341 32.203 32.600 -0.092 0.000 1.361 272 M HN 0.242 nan 8.290 nan 0.000 0.408 273 L N 0.044 121.386 121.223 0.199 0.000 1.994 273 L HA -0.211 4.131 4.340 0.004 0.000 0.208 273 L C 2.819 179.841 176.870 0.252 0.000 1.071 273 L CA 1.477 56.462 54.840 0.242 0.000 0.745 273 L CB -0.718 41.384 42.059 0.072 0.000 0.892 273 L HN 0.380 nan 8.230 nan 0.000 0.431 274 R N 0.178 120.789 120.500 0.185 0.000 2.148 274 R HA -0.123 4.220 4.340 0.004 0.000 0.227 274 R C 2.168 178.732 176.300 0.439 0.000 1.103 274 R CA 1.577 57.849 56.100 0.286 0.000 0.983 274 R CB -0.792 29.676 30.300 0.280 0.000 0.874 274 R HN 0.396 nan 8.270 nan 0.000 0.451 275 S N 0.566 116.526 115.700 0.433 0.000 2.507 275 S HA -0.149 4.323 4.470 0.004 0.000 0.235 275 S C 1.678 176.663 174.600 0.642 0.000 0.988 275 S CA 0.952 59.487 58.200 0.559 0.000 0.944 275 S CB -0.622 62.833 63.200 0.424 0.000 0.762 275 S HN 0.523 nan 8.310 nan 0.000 0.526 276 N N 1.445 120.415 118.700 0.450 0.000 2.364 276 N HA -0.176 4.567 4.740 0.004 0.000 0.183 276 N C 1.766 177.431 175.510 0.259 0.000 1.022 276 N CA 1.200 54.435 53.050 0.309 0.000 0.883 276 N CB -0.170 38.418 38.487 0.169 0.000 0.965 276 N HN 0.757 nan 8.380 nan 0.000 0.438 277 E N 0.108 120.451 120.200 0.239 0.000 2.150 277 E HA -0.098 4.254 4.350 0.004 0.000 0.193 277 E C 1.703 178.512 176.600 0.348 0.000 0.985 277 E CA 1.241 57.740 56.400 0.165 0.000 0.814 277 E CB 0.106 29.791 29.700 -0.025 0.000 0.752 277 E HN 0.407 nan 8.360 nan 0.000 0.466 278 S N -0.641 115.360 115.700 0.502 0.000 2.503 278 S HA 0.037 4.509 4.470 0.004 0.000 0.215 278 S C 0.524 175.309 174.600 0.307 0.000 1.003 278 S CA -0.636 57.818 58.200 0.423 0.000 0.910 278 S CB -0.207 63.201 63.200 0.346 0.000 0.790 278 S HN 0.221 nan 8.310 nan 0.000 0.514 279 F N 3.192 123.225 119.950 0.139 0.000 2.518 279 F HA 0.482 5.012 4.527 0.004 0.000 0.359 279 F C 0.340 176.066 175.800 -0.123 0.000 1.118 279 F CA 0.550 58.421 58.000 -0.215 0.000 1.287 279 F CB 0.994 39.755 39.000 -0.398 0.000 1.132 279 F HN 0.083 nan 8.300 nan 0.000 0.587 280 T N 6.763 120.763 114.554 -0.923 0.000 2.916 280 T HA 0.303 4.656 4.350 0.004 0.000 0.298 280 T C 0.482 174.734 174.700 -0.746 0.000 1.031 280 T CA -0.742 61.022 62.100 -0.560 0.000 0.993 280 T CB 1.110 69.800 68.868 -0.297 0.000 1.045 280 T HN 0.750 nan 8.240 nan 0.000 0.454 281 M N 2.514 121.893 119.600 -0.370 0.000 2.618 281 M HA 0.083 4.565 4.480 0.004 0.000 0.240 281 M C 0.940 177.130 176.300 -0.183 0.000 1.123 281 M CA 0.335 55.493 55.300 -0.237 0.000 1.060 281 M CB -0.016 32.548 32.600 -0.060 0.000 1.535 281 M HN 0.600 nan 8.290 nan 0.000 0.507 282 D N 1.783 122.069 120.400 -0.190 0.000 2.104 282 D HA -0.160 4.482 4.640 0.004 0.000 0.194 282 D C 1.021 177.244 176.300 -0.129 0.000 0.994 282 D CA 1.524 55.447 54.000 -0.129 0.000 0.830 282 D CB -0.070 40.661 40.800 -0.115 0.000 0.959 282 D HN 0.529 nan 8.370 nan 0.000 0.452 283 D N -1.835 118.455 120.400 -0.183 0.000 2.602 283 D HA 0.001 4.643 4.640 0.004 0.000 0.265 283 D C 0.111 176.298 176.300 -0.187 0.000 1.454 283 D CA -0.178 53.735 54.000 -0.144 0.000 0.795 283 D CB 0.006 40.743 40.800 -0.105 0.000 1.140 283 D HN -0.179 nan 8.370 nan 0.000 0.486 284 M N 0.551 119.953 119.600 -0.331 0.000 2.360 284 M HA -0.165 4.318 4.480 0.004 0.000 0.202 284 M C -0.420 175.636 176.300 -0.407 0.000 0.390 284 M CA 0.706 55.769 55.300 -0.395 0.000 0.470 284 M CB -3.083 29.478 32.600 -0.065 0.000 1.637 284 M HN 0.482 nan 8.290 nan 0.000 0.885 285 S N -1.939 113.410 115.700 -0.586 0.000 2.667 285 S HA 0.802 5.274 4.470 0.004 0.000 0.292 285 S C -0.779 173.636 174.600 -0.309 0.000 1.126 285 S CA -0.871 57.182 58.200 -0.245 0.000 0.881 285 S CB 2.340 65.506 63.200 -0.058 0.000 1.132 285 S HN 0.461 nan 8.310 nan 0.000 0.492 286 W N 1.883 123.266 121.300 0.137 0.000 2.288 286 W HA 0.340 5.003 4.660 0.004 0.000 0.325 286 W C -0.583 175.977 176.519 0.067 0.000 1.019 286 W CA -0.495 56.980 57.345 0.216 0.000 1.403 286 W CB 1.231 30.941 29.460 0.418 0.000 1.226 286 W HN 0.554 nan 8.180 nan 0.000 0.391 287 T N 3.060 117.684 114.554 0.118 0.000 2.762 287 T HA 0.159 4.512 4.350 0.004 0.000 0.303 287 T C 0.415 175.073 174.700 -0.070 0.000 0.977 287 T CA -0.056 62.044 62.100 -0.001 0.000 0.961 287 T CB 0.509 69.361 68.868 -0.028 0.000 0.944 287 T HN 0.381 nan 8.240 nan 0.000 0.481 288 C N 3.590 122.797 119.300 -0.154 0.000 2.742 288 C HA 0.718 5.181 4.460 0.004 0.000 0.283 288 C C 1.507 176.455 174.990 -0.070 0.000 1.451 288 C CA -0.489 58.303 59.018 -0.376 0.000 1.785 288 C CB -1.513 25.948 27.740 -0.466 0.000 2.664 288 C HN 1.183 nan 8.230 nan 0.000 0.544 289 G N 1.991 110.803 108.800 0.020 0.000 2.334 289 G HA2 0.080 4.042 3.960 0.004 0.000 0.249 289 G HA3 0.080 4.042 3.960 0.004 0.000 0.249 289 G C -0.823 174.122 174.900 0.074 0.000 1.327 289 G CA -0.302 44.846 45.100 0.080 0.000 0.979 289 G HN 0.376 nan 8.290 nan 0.000 0.471 290 N N 0.140 118.909 118.700 0.116 0.000 2.255 290 N HA 0.220 4.963 4.740 0.004 0.000 0.253 290 N C 1.336 176.833 175.510 -0.023 0.000 1.313 290 N CA 0.481 53.555 53.050 0.042 0.000 0.912 290 N CB 0.233 38.747 38.487 0.046 0.000 1.145 290 N HN 0.523 nan 8.380 nan 0.000 0.511 291 Q N -0.623 119.141 119.800 -0.060 0.000 2.156 291 Q HA -0.209 4.133 4.340 0.004 0.000 0.211 291 Q C 0.981 176.868 176.000 -0.189 0.000 0.995 291 Q CA 1.922 57.664 55.803 -0.102 0.000 0.877 291 Q CB -0.668 28.020 28.738 -0.082 0.000 0.920 291 Q HN 0.653 nan 8.270 nan 0.000 0.416 292 D N -0.653 119.581 120.400 -0.276 0.000 2.149 292 D HA -0.159 4.483 4.640 0.004 0.000 0.198 292 D C 0.755 176.627 176.300 -0.714 0.000 0.990 292 D CA 1.207 54.886 54.000 -0.535 0.000 0.839 292 D CB -0.230 40.106 40.800 -0.773 0.000 0.948 292 D HN 0.422 nan 8.370 nan 0.000 0.460 293 Y N -0.146 120.039 120.300 -0.192 0.000 2.746 293 Y HA 0.241 4.793 4.550 0.003 0.000 0.312 293 Y C 0.519 175.987 175.900 -0.721 0.000 1.117 293 Y CA -0.469 57.418 58.100 -0.355 0.000 1.324 293 Y CB 0.203 38.639 38.460 -0.041 0.000 1.173 293 Y HN -0.296 nan 8.280 nan 0.000 0.529 294 K N 1.168 121.266 120.400 -0.503 0.000 2.293 294 K HA 0.337 4.660 4.320 0.004 0.000 0.267 294 K C -1.639 174.762 176.600 -0.333 0.000 1.010 294 K CA -0.488 55.590 56.287 -0.348 0.000 0.875 294 K CB 0.510 32.925 32.500 -0.142 0.000 1.106 294 K HN 0.172 nan 8.250 nan 0.000 0.450 295 Y N 3.413 123.861 120.300 0.247 0.000 2.328 295 Y HA 0.408 4.960 4.550 0.004 0.000 0.337 295 Y C 0.366 176.497 175.900 0.385 0.000 1.008 295 Y CA -0.965 57.306 58.100 0.283 0.000 1.129 295 Y CB 1.353 39.978 38.460 0.276 0.000 1.185 295 Y HN 0.353 nan 8.280 nan 0.000 0.476 296 R N 0.675 121.423 120.500 0.415 0.000 2.902 296 R HA 0.396 4.739 4.340 0.004 0.000 0.258 296 R C 1.058 177.572 176.300 0.357 0.000 1.071 296 R CA -0.747 55.560 56.100 0.346 0.000 1.024 296 R CB 1.340 31.752 30.300 0.187 0.000 1.184 296 R HN 0.622 nan 8.270 nan 0.000 0.492 297 V N -1.317 118.785 119.914 0.312 0.000 2.469 297 V HA -0.245 3.878 4.120 0.004 0.000 0.251 297 V C 1.907 178.112 176.094 0.186 0.000 1.064 297 V CA 2.171 64.631 62.300 0.266 0.000 1.066 297 V CB -0.884 31.063 31.823 0.207 0.000 0.667 297 V HN 0.880 nan 8.190 nan 0.000 0.461 298 S N -0.104 115.690 115.700 0.155 0.000 2.447 298 S HA -0.206 4.266 4.470 0.004 0.000 0.233 298 S C 1.590 176.260 174.600 0.117 0.000 1.006 298 S CA 1.382 59.651 58.200 0.115 0.000 0.957 298 S CB -0.638 62.615 63.200 0.090 0.000 0.773 298 S HN 0.680 nan 8.310 nan 0.000 0.507 299 D N 1.350 121.842 120.400 0.153 0.000 2.194 299 D HA 0.057 4.699 4.640 0.004 0.000 0.204 299 D C 2.041 178.413 176.300 0.120 0.000 0.964 299 D CA 0.707 54.795 54.000 0.147 0.000 0.846 299 D CB -0.150 40.783 40.800 0.221 0.000 0.962 299 D HN 0.351 nan 8.370 nan 0.000 0.490 300 V N 1.579 121.570 119.914 0.128 0.000 2.427 300 V HA -0.194 3.928 4.120 0.004 0.000 0.248 300 V C 2.778 178.949 176.094 0.128 0.000 1.051 300 V CA 2.073 64.439 62.300 0.109 0.000 1.048 300 V CB -0.903 30.979 31.823 0.098 0.000 0.666 300 V HN 0.340 nan 8.190 nan 0.000 0.456 301 T N -1.730 112.890 114.554 0.110 0.000 2.867 301 T HA -0.189 4.163 4.350 0.004 0.000 0.268 301 T C 1.699 176.431 174.700 0.053 0.000 1.057 301 T CA 1.132 63.282 62.100 0.083 0.000 1.136 301 T CB -0.346 68.565 68.868 0.071 0.000 0.874 301 T HN 0.430 nan 8.240 nan 0.000 0.466 302 K N 1.163 121.598 120.400 0.058 0.000 2.504 302 K HA 0.320 4.642 4.320 0.004 0.000 0.195 302 K C 1.898 178.514 176.600 0.028 0.000 1.036 302 K CA 0.587 56.898 56.287 0.039 0.000 0.984 302 K CB -0.028 32.501 32.500 0.049 0.000 0.788 302 K HN 0.487 nan 8.250 nan 0.000 0.488 303 A N 0.117 122.961 122.820 0.039 0.000 2.387 303 A HA 0.322 4.644 4.320 0.004 0.000 0.234 303 A C 1.167 178.712 177.584 -0.066 0.000 1.253 303 A CA 0.455 52.504 52.037 0.021 0.000 0.894 303 A CB 0.106 19.151 19.000 0.076 0.000 0.963 303 A HN 0.319 nan 8.150 nan 0.000 0.508 304 G N -1.027 107.722 108.800 -0.085 0.000 2.159 304 G HA2 -0.182 3.781 3.960 0.004 0.000 0.227 304 G HA3 -0.182 3.781 3.960 0.004 0.000 0.227 304 G C 0.046 174.761 174.900 -0.308 0.000 0.986 304 G CA 0.166 45.147 45.100 -0.198 0.000 0.651 304 G HN 0.619 nan 8.290 nan 0.000 0.523 305 H N 0.687 119.732 119.070 -0.043 0.000 2.496 305 H HA 0.693 5.252 4.556 0.004 0.000 0.342 305 H C 0.725 176.043 175.328 -0.016 0.000 1.170 305 H CA 0.472 56.495 56.048 -0.043 0.000 1.274 305 H CB 1.791 31.532 29.762 -0.035 0.000 1.538 305 H HN 0.482 nan 8.280 nan 0.000 0.542 306 S N 1.438 117.211 115.700 0.122 0.000 2.739 306 S HA 0.146 4.618 4.470 0.004 0.000 0.306 306 S C 1.185 175.831 174.600 0.078 0.000 1.115 306 S CA -0.899 57.345 58.200 0.073 0.000 0.985 306 S CB 1.159 64.383 63.200 0.040 0.000 1.133 306 S HN 0.519 nan 8.310 nan 0.000 0.541 307 L N 0.902 122.161 121.223 0.060 0.000 2.187 307 L HA -0.081 4.262 4.340 0.004 0.000 0.213 307 L C 2.035 178.936 176.870 0.051 0.000 1.100 307 L CA 2.031 56.906 54.840 0.059 0.000 0.765 307 L CB -1.638 40.450 42.059 0.049 0.000 0.904 307 L HN 0.891 nan 8.230 nan 0.000 0.437 308 E N -0.414 119.812 120.200 0.043 0.000 2.267 308 E HA -0.258 4.094 4.350 0.004 0.000 0.197 308 E C 1.927 178.546 176.600 0.031 0.000 0.998 308 E CA 1.271 57.691 56.400 0.033 0.000 0.830 308 E CB 0.014 29.730 29.700 0.027 0.000 0.751 308 E HN 0.420 nan 8.360 nan 0.000 0.491 309 L N -0.103 121.142 121.223 0.037 0.000 2.349 309 L HA 0.116 4.459 4.340 0.004 0.000 0.200 309 L C 1.879 178.768 176.870 0.031 0.000 1.064 309 L CA 0.892 55.742 54.840 0.016 0.000 0.821 309 L CB 0.008 42.060 42.059 -0.011 0.000 1.027 309 L HN -0.006 nan 8.230 nan 0.000 0.476 310 I N 0.231 120.835 120.570 0.058 0.000 2.163 310 I HA -0.318 3.855 4.170 0.004 0.000 0.243 310 I C 2.492 178.673 176.117 0.106 0.000 1.085 310 I CA 1.927 63.286 61.300 0.099 0.000 1.347 310 I CB -0.413 37.657 38.000 0.116 0.000 1.044 310 I HN 0.473 nan 8.210 nan 0.000 0.408 311 E N 1.695 121.943 120.200 0.080 0.000 2.033 311 E HA -0.223 4.130 4.350 0.004 0.000 0.199 311 E C -0.570 176.072 176.600 0.070 0.000 1.011 311 E CA 1.934 58.377 56.400 0.072 0.000 0.815 311 E CB -0.824 28.909 29.700 0.055 0.000 0.755 311 E HN 0.308 nan 8.360 nan 0.000 0.451 312 P HA -0.141 nan 4.420 nan 0.000 0.221 312 P C 1.710 179.064 177.300 0.091 0.000 1.150 312 P CA 0.778 63.916 63.100 0.062 0.000 0.800 312 P CB -0.047 31.675 31.700 0.036 0.000 0.787 313 L N -0.137 121.140 121.223 0.090 0.000 2.027 313 L HA -0.097 4.245 4.340 0.004 0.000 0.206 313 L C 2.331 179.292 176.870 0.153 0.000 1.074 313 L CA 1.811 56.732 54.840 0.135 0.000 0.745 313 L CB -1.293 40.857 42.059 0.152 0.000 0.898 313 L HN -0.197 nan 8.230 nan 0.000 0.433 314 I N -0.129 120.503 120.570 0.103 0.000 2.315 314 I HA -0.266 3.907 4.170 0.004 0.000 0.248 314 I C 2.485 178.571 176.117 -0.051 0.000 1.117 314 I CA 1.262 62.552 61.300 -0.016 0.000 1.404 314 I CB -1.145 36.897 38.000 0.071 0.000 1.071 314 I HN 0.432 nan 8.210 nan 0.000 0.419 315 K N 0.568 120.986 120.400 0.029 0.000 2.057 315 K HA -0.241 4.082 4.320 0.004 0.000 0.207 315 K C 2.321 178.926 176.600 0.009 0.000 1.049 315 K CA 1.445 57.746 56.287 0.023 0.000 0.931 315 K CB -0.285 32.245 32.500 0.051 0.000 0.714 315 K HN 0.126 nan 8.250 nan 0.000 0.440 316 F N 1.922 121.821 119.950 -0.085 0.000 2.134 316 F HA -0.215 4.314 4.527 0.004 0.000 0.299 316 F C 2.277 177.983 175.800 -0.156 0.000 1.097 316 F CA 1.417 59.363 58.000 -0.089 0.000 1.264 316 F CB -0.124 38.840 39.000 -0.060 0.000 1.001 316 F HN 0.080 nan 8.300 nan 0.000 0.479 317 Q N 0.280 119.907 119.800 -0.289 0.000 2.084 317 Q HA -0.141 4.202 4.340 0.004 0.000 0.202 317 Q C 2.573 178.253 176.000 -0.533 0.000 0.978 317 Q CA 1.805 57.212 55.803 -0.661 0.000 0.844 317 Q CB -1.087 26.738 28.738 -1.522 0.000 0.898 317 Q HN 0.415 nan 8.270 nan 0.000 0.426 318 V N 0.455 120.169 119.914 -0.332 0.000 2.358 318 V HA -0.170 3.953 4.120 0.004 0.000 0.246 318 V C 2.331 178.350 176.094 -0.124 0.000 1.047 318 V CA 1.893 64.138 62.300 -0.091 0.000 1.035 318 V CB -1.180 30.642 31.823 -0.002 0.000 0.658 318 V HN 0.443 nan 8.190 nan 0.000 0.452 319 G N -0.258 108.432 108.800 -0.183 0.000 2.422 319 G HA2 -0.242 3.720 3.960 0.004 0.000 0.218 319 G HA3 -0.242 3.720 3.960 0.004 0.000 0.218 319 G C 1.570 176.332 174.900 -0.229 0.000 1.146 319 G CA 1.105 46.101 45.100 -0.174 0.000 0.769 319 G HN 0.432 nan 8.290 nan 0.000 0.547 320 L N 0.324 121.312 121.223 -0.393 0.000 2.056 320 L HA 0.149 4.492 4.340 0.004 0.000 0.207 320 L C 2.599 179.367 176.870 -0.170 0.000 1.078 320 L CA 1.621 56.247 54.840 -0.357 0.000 0.749 320 L CB -0.361 41.352 42.059 -0.578 0.000 0.901 320 L HN -0.057 nan 8.230 nan 0.000 0.433 321 K N 0.324 120.645 120.400 -0.132 0.000 2.032 321 K HA -0.187 4.135 4.320 0.004 0.000 0.209 321 K C 1.994 178.585 176.600 -0.016 0.000 1.048 321 K CA 1.590 57.859 56.287 -0.029 0.000 0.927 321 K CB -0.298 32.230 32.500 0.047 0.000 0.712 321 K HN 0.420 nan 8.250 nan 0.000 0.441 322 K N 0.778 121.161 120.400 -0.028 0.000 2.442 322 K HA -0.015 4.308 4.320 0.004 0.000 0.198 322 K C 1.911 178.511 176.600 -0.000 0.000 1.042 322 K CA 0.401 56.683 56.287 -0.008 0.000 0.958 322 K CB -0.024 32.467 32.500 -0.014 0.000 0.766 322 K HN 0.114 nan 8.250 nan 0.000 0.474 323 L N 0.380 121.593 121.223 -0.017 0.000 2.478 323 L HA -0.037 4.305 4.340 0.004 0.000 0.223 323 L C -0.285 176.620 176.870 0.059 0.000 1.140 323 L CA 0.302 55.140 54.840 -0.002 0.000 0.842 323 L CB -0.690 41.347 42.059 -0.036 0.000 0.953 323 L HN 0.339 nan 8.230 nan 0.000 0.452 324 N N 0.589 119.328 118.700 0.066 0.000 2.705 324 N HA -0.188 4.554 4.740 0.004 0.000 0.255 324 N C -0.446 175.185 175.510 0.202 0.000 1.008 324 N CA -0.070 53.049 53.050 0.116 0.000 0.742 324 N CB -1.260 37.309 38.487 0.136 0.000 0.906 324 N HN 0.252 nan 8.380 nan 0.000 0.541 325 L N 0.773 122.085 121.223 0.147 0.000 2.456 325 L HA 0.097 4.440 4.340 0.004 0.000 0.272 325 L C 1.342 178.373 176.870 0.268 0.000 1.189 325 L CA 0.040 54.995 54.840 0.192 0.000 0.846 325 L CB 0.269 42.398 42.059 0.117 0.000 1.111 325 L HN 0.346 nan 8.230 nan 0.000 0.475 326 H N 1.223 120.384 119.070 0.152 0.000 2.607 326 H HA -0.028 4.530 4.556 0.004 0.000 0.367 326 H C 0.600 175.949 175.328 0.035 0.000 1.181 326 H CA -0.446 55.658 56.048 0.094 0.000 1.402 326 H CB 1.387 31.249 29.762 0.166 0.000 1.474 326 H HN 0.660 nan 8.280 nan 0.000 0.596 327 E N 1.540 121.821 120.200 0.134 0.000 2.153 327 E HA -0.212 4.140 4.350 0.004 0.000 0.194 327 E C 1.154 177.770 176.600 0.026 0.000 0.988 327 E CA 1.203 57.648 56.400 0.077 0.000 0.811 327 E CB 0.219 29.979 29.700 0.100 0.000 0.746 327 E HN 0.585 nan 8.360 nan 0.000 0.466 328 E N 0.706 120.881 120.200 -0.042 0.000 2.085 328 E HA -0.203 4.150 4.350 0.004 0.000 0.194 328 E C 1.857 178.297 176.600 -0.267 0.000 0.994 328 E CA 1.629 57.879 56.400 -0.251 0.000 0.801 328 E CB -0.028 29.279 29.700 -0.655 0.000 0.743 328 E HN 0.364 nan 8.360 nan 0.000 0.453 329 E N -0.875 119.210 120.200 -0.192 0.000 2.107 329 E HA -0.185 4.168 4.350 0.004 0.000 0.191 329 E C 1.920 178.509 176.600 -0.017 0.000 0.982 329 E CA 1.016 57.363 56.400 -0.088 0.000 0.809 329 E CB -0.119 29.586 29.700 0.009 0.000 0.756 329 E HN 0.324 nan 8.360 nan 0.000 0.459 330 H N 0.628 119.640 119.070 -0.096 0.000 2.293 330 H HA -0.126 4.432 4.556 0.004 0.000 0.300 330 H C 2.076 177.294 175.328 -0.184 0.000 1.082 330 H CA 2.138 58.105 56.048 -0.134 0.000 1.308 330 H CB -0.202 29.462 29.762 -0.163 0.000 1.375 330 H HN 0.108 nan 8.280 nan 0.000 0.495 331 V N -1.156 118.634 119.914 -0.207 0.000 2.515 331 V HA -0.124 3.999 4.120 0.004 0.000 0.250 331 V C 2.451 178.520 176.094 -0.041 0.000 1.058 331 V CA 1.696 63.870 62.300 -0.209 0.000 1.064 331 V CB -0.910 30.873 31.823 -0.066 0.000 0.675 331 V HN 0.362 nan 8.190 nan 0.000 0.461 332 L N -0.788 120.401 121.223 -0.056 0.000 2.093 332 L HA -0.052 4.291 4.340 0.004 0.000 0.208 332 L C 2.539 179.401 176.870 -0.014 0.000 1.085 332 L CA 1.511 56.341 54.840 -0.017 0.000 0.755 332 L CB -0.458 41.583 42.059 -0.030 0.000 0.904 332 L HN 0.371 nan 8.230 nan 0.000 0.435 333 L N -0.486 120.701 121.223 -0.060 0.000 2.046 333 L HA -0.215 4.127 4.340 0.004 0.000 0.208 333 L C 2.431 179.260 176.870 -0.069 0.000 1.077 333 L CA 1.802 56.607 54.840 -0.059 0.000 0.747 333 L CB -0.325 41.689 42.059 -0.076 0.000 0.896 333 L HN 0.180 nan 8.230 nan 0.000 0.432 334 M N -1.376 118.138 119.600 -0.144 0.000 2.159 334 M HA -0.176 4.307 4.480 0.004 0.000 0.263 334 M C 2.268 178.614 176.300 0.077 0.000 1.063 334 M CA 1.677 56.912 55.300 -0.110 0.000 1.110 334 M CB -0.578 31.822 32.600 -0.334 0.000 1.374 334 M HN 0.423 nan 8.290 nan 0.000 0.411 335 A N 0.714 123.627 122.820 0.154 0.000 1.902 335 A HA -0.125 4.198 4.320 0.004 0.000 0.217 335 A C 2.048 179.663 177.584 0.052 0.000 1.181 335 A CA 1.412 53.521 52.037 0.120 0.000 0.623 335 A CB -0.854 18.179 19.000 0.054 0.000 0.818 335 A HN 0.445 nan 8.150 nan 0.000 0.443 336 I N -0.804 119.791 120.570 0.041 0.000 2.286 336 I HA -0.296 3.876 4.170 0.004 0.000 0.248 336 I C 2.693 178.828 176.117 0.030 0.000 1.115 336 I CA 1.183 62.505 61.300 0.037 0.000 1.392 336 I CB -0.415 37.608 38.000 0.038 0.000 1.065 336 I HN 0.579 nan 8.210 nan 0.000 0.418 337 C N 1.329 120.640 119.300 0.019 0.000 2.413 337 C HA -0.165 4.298 4.460 0.004 0.000 0.276 337 C C 2.731 177.735 174.990 0.022 0.000 1.236 337 C CA 0.934 59.958 59.018 0.010 0.000 1.735 337 C CB -0.846 26.891 27.740 -0.006 0.000 2.031 337 C HN 0.409 nan 8.230 nan 0.000 0.474 338 I N 0.868 121.458 120.570 0.034 0.000 2.202 338 I HA -0.083 4.090 4.170 0.004 0.000 0.242 338 I C 1.106 177.276 176.117 0.089 0.000 1.091 338 I CA 1.159 62.486 61.300 0.044 0.000 1.368 338 I CB -0.360 37.642 38.000 0.003 0.000 1.058 338 I HN 0.078 nan 8.210 nan 0.000 0.410 339 V N 2.168 122.137 119.914 0.092 0.000 2.008 339 V HA 0.107 4.229 4.120 0.004 0.000 0.262 339 V C -0.006 176.130 176.094 0.070 0.000 1.580 339 V CA 0.087 62.457 62.300 0.117 0.000 1.515 339 V CB -0.896 30.999 31.823 0.121 0.000 1.474 339 V HN 0.167 nan 8.190 nan 0.000 0.504 340 S N 5.241 120.975 115.700 0.058 0.000 2.433 340 S HA 0.386 4.859 4.470 0.004 0.000 0.310 340 S C -1.314 173.303 174.600 0.029 0.000 1.097 340 S CA -0.937 57.284 58.200 0.036 0.000 1.103 340 S CB 1.955 65.171 63.200 0.025 0.000 0.992 340 S HN 0.464 nan 8.310 nan 0.000 0.469 341 P HA -0.019 nan 4.420 nan 0.000 0.233 341 P C 0.030 177.336 177.300 0.009 0.000 1.167 341 P CA 0.657 63.765 63.100 0.013 0.000 0.770 341 P CB -0.084 31.624 31.700 0.012 0.000 0.837 342 D N -0.306 120.101 120.400 0.010 0.000 2.889 342 D HA 0.075 4.717 4.640 0.004 0.000 0.243 342 D C 0.179 176.482 176.300 0.006 0.000 1.270 342 D CA -0.370 53.633 54.000 0.007 0.000 0.838 342 D CB -0.170 40.634 40.800 0.006 0.000 1.040 342 D HN -0.073 nan 8.370 nan 0.000 0.480 343 R N 1.680 122.184 120.500 0.007 0.000 2.460 343 R HA 0.418 4.760 4.340 0.004 0.000 0.303 343 R C -2.455 173.847 176.300 0.003 0.000 0.968 343 R CA -2.051 54.053 56.100 0.007 0.000 0.889 343 R CB 0.945 31.251 30.300 0.011 0.000 1.123 343 R HN 0.170 nan 8.270 nan 0.000 0.455 344 P HA 0.041 nan 4.420 nan 0.000 0.267 344 P C 0.519 177.818 177.300 -0.001 0.000 1.205 344 P CA 0.456 63.557 63.100 0.002 0.000 0.765 344 P CB 0.738 32.441 31.700 0.004 0.000 0.828 345 G N 1.873 110.671 108.800 -0.003 0.000 2.194 345 G HA2 -0.224 3.739 3.960 0.004 0.000 0.236 345 G HA3 -0.224 3.739 3.960 0.004 0.000 0.236 345 G C 0.094 174.988 174.900 -0.011 0.000 0.987 345 G CA 0.019 45.115 45.100 -0.007 0.000 0.635 345 G HN 0.724 nan 8.290 nan 0.000 0.520 346 V N -0.704 119.203 119.914 -0.010 0.000 2.740 346 V HA 0.597 4.720 4.120 0.004 0.000 0.303 346 V C 1.291 177.375 176.094 -0.018 0.000 1.054 346 V CA 1.065 63.356 62.300 -0.016 0.000 1.106 346 V CB 1.581 33.397 31.823 -0.011 0.000 0.957 346 V HN 0.490 nan 8.190 nan 0.000 0.486 347 Q N 1.809 121.594 119.800 -0.026 0.000 2.159 347 Q HA 0.028 4.370 4.340 0.004 0.000 0.194 347 Q C 0.778 176.763 176.000 -0.024 0.000 0.968 347 Q CA 0.720 56.509 55.803 -0.024 0.000 0.837 347 Q CB 0.237 28.958 28.738 -0.029 0.000 0.920 347 Q HN 0.941 nan 8.270 nan 0.000 0.485 348 D N 0.250 120.631 120.400 -0.032 0.000 2.639 348 D HA 0.236 4.878 4.640 0.004 0.000 0.233 348 D C 0.324 176.609 176.300 -0.025 0.000 1.161 348 D CA 0.090 54.073 54.000 -0.030 0.000 1.003 348 D CB 0.841 41.618 40.800 -0.038 0.000 1.034 348 D HN 0.401 nan 8.370 nan 0.000 0.514 349 A N 2.380 125.190 122.820 -0.017 0.000 1.940 349 A HA -0.093 4.229 4.320 0.004 0.000 0.219 349 A C 2.181 179.761 177.584 -0.007 0.000 1.176 349 A CA 1.709 53.740 52.037 -0.010 0.000 0.631 349 A CB -0.317 18.680 19.000 -0.005 0.000 0.814 349 A HN 0.510 nan 8.150 nan 0.000 0.446 350 A N -0.473 122.341 122.820 -0.009 0.000 1.877 350 A HA -0.055 4.268 4.320 0.004 0.000 0.216 350 A C 2.127 179.706 177.584 -0.008 0.000 1.186 350 A CA 1.777 53.810 52.037 -0.007 0.000 0.620 350 A CB -0.621 18.374 19.000 -0.008 0.000 0.822 350 A HN 0.678 nan 8.150 nan 0.000 0.443 351 L N 0.046 121.260 121.223 -0.015 0.000 2.056 351 L HA -0.082 4.261 4.340 0.004 0.000 0.207 351 L C 2.221 179.083 176.870 -0.014 0.000 1.078 351 L CA 1.657 56.486 54.840 -0.019 0.000 0.749 351 L CB -0.475 41.564 42.059 -0.032 0.000 0.901 351 L HN 0.449 nan 8.230 nan 0.000 0.433 352 I N -0.606 119.956 120.570 -0.014 0.000 2.226 352 I HA -0.293 3.880 4.170 0.004 0.000 0.245 352 I C 2.505 178.630 176.117 0.013 0.000 1.100 352 I CA 1.638 62.937 61.300 -0.001 0.000 1.374 352 I CB -0.399 37.601 38.000 -0.000 0.000 1.057 352 I HN 0.415 nan 8.210 nan 0.000 0.413 353 E N 1.203 121.409 120.200 0.010 0.000 2.106 353 E HA -0.220 4.132 4.350 0.004 0.000 0.192 353 E C 2.285 178.895 176.600 0.016 0.000 0.984 353 E CA 1.166 57.575 56.400 0.015 0.000 0.806 353 E CB 0.017 29.724 29.700 0.012 0.000 0.750 353 E HN 0.488 nan 8.360 nan 0.000 0.458 354 A N 0.989 123.814 122.820 0.009 0.000 1.902 354 A HA -0.158 4.165 4.320 0.004 0.000 0.217 354 A C 2.120 179.712 177.584 0.013 0.000 1.181 354 A CA 1.220 53.262 52.037 0.008 0.000 0.623 354 A CB -0.550 18.451 19.000 0.001 0.000 0.818 354 A HN 0.302 nan 8.150 nan 0.000 0.443 355 I N -0.822 119.757 120.570 0.015 0.000 2.202 355 I HA -0.287 3.886 4.170 0.004 0.000 0.242 355 I C 2.818 178.953 176.117 0.031 0.000 1.091 355 I CA 1.744 63.057 61.300 0.023 0.000 1.368 355 I CB -0.381 37.638 38.000 0.031 0.000 1.058 355 I HN 0.505 nan 8.210 nan 0.000 0.410 356 Q N 0.825 120.647 119.800 0.036 0.000 2.084 356 Q HA -0.246 4.096 4.340 0.004 0.000 0.202 356 Q C 1.692 177.717 176.000 0.043 0.000 0.978 356 Q CA 1.777 57.606 55.803 0.043 0.000 0.844 356 Q CB 0.063 28.827 28.738 0.044 0.000 0.898 356 Q HN 0.438 nan 8.270 nan 0.000 0.426 357 D N -0.033 120.388 120.400 0.035 0.000 2.144 357 D HA -0.181 4.462 4.640 0.004 0.000 0.199 357 D C 1.838 178.152 176.300 0.024 0.000 0.984 357 D CA 0.999 55.018 54.000 0.031 0.000 0.834 357 D CB -0.211 40.601 40.800 0.021 0.000 0.955 357 D HN 0.256 nan 8.370 nan 0.000 0.465 358 R N 0.333 120.845 120.500 0.020 0.000 2.081 358 R HA -0.067 4.275 4.340 0.004 0.000 0.235 358 R C 2.340 178.652 176.300 0.020 0.000 1.131 358 R CA 0.809 56.918 56.100 0.015 0.000 0.960 358 R CB -0.183 30.125 30.300 0.013 0.000 0.856 358 R HN 0.176 nan 8.270 nan 0.000 0.436 359 L N -0.239 121.001 121.223 0.028 0.000 2.072 359 L HA -0.078 4.265 4.340 0.004 0.000 0.205 359 L C 2.469 179.369 176.870 0.050 0.000 1.079 359 L CA 1.096 55.956 54.840 0.033 0.000 0.752 359 L CB -0.294 41.785 42.059 0.033 0.000 0.906 359 L HN 0.170 nan 8.230 nan 0.000 0.436 360 S N 0.077 115.816 115.700 0.066 0.000 2.368 360 S HA -0.131 4.342 4.470 0.004 0.000 0.225 360 S C 1.746 176.356 174.600 0.016 0.000 1.030 360 S CA 1.203 59.466 58.200 0.105 0.000 0.999 360 S CB -0.324 62.960 63.200 0.139 0.000 0.844 360 S HN 0.434 nan 8.310 nan 0.000 0.459 361 N N 1.164 119.859 118.700 -0.009 0.000 2.223 361 N HA -0.050 4.693 4.740 0.004 0.000 0.185 361 N C 1.736 177.233 175.510 -0.022 0.000 1.016 361 N CA 1.274 54.297 53.050 -0.045 0.000 0.863 361 N CB -0.797 37.674 38.487 -0.026 0.000 0.983 361 N HN 0.345 nan 8.380 nan 0.000 0.429 362 T N 1.735 116.297 114.554 0.014 0.000 2.708 362 T HA -0.089 4.264 4.350 0.004 0.000 0.266 362 T C 1.977 176.721 174.700 0.075 0.000 1.037 362 T CA 0.575 62.701 62.100 0.043 0.000 1.146 362 T CB -0.305 68.587 68.868 0.040 0.000 0.865 362 T HN 0.088 nan 8.240 nan 0.000 0.435 363 L N 1.315 122.577 121.223 0.065 0.000 2.017 363 L HA -0.089 4.254 4.340 0.004 0.000 0.208 363 L C 2.439 179.358 176.870 0.081 0.000 1.073 363 L CA 1.759 56.663 54.840 0.106 0.000 0.745 363 L CB -0.782 41.369 42.059 0.152 0.000 0.894 363 L HN 0.260 nan 8.230 nan 0.000 0.432 364 Q N -1.272 118.471 119.800 -0.095 0.000 2.084 364 Q HA -0.184 4.159 4.340 0.004 0.000 0.202 364 Q C 1.983 177.931 176.000 -0.087 0.000 0.978 364 Q CA 2.142 57.797 55.803 -0.247 0.000 0.844 364 Q CB -0.445 28.000 28.738 -0.488 0.000 0.898 364 Q HN 0.550 nan 8.270 nan 0.000 0.426 365 T N 0.392 114.926 114.554 -0.033 0.000 2.777 365 T HA -0.187 4.165 4.350 0.004 0.000 0.266 365 T C 1.505 176.225 174.700 0.034 0.000 1.040 365 T CA 1.273 63.371 62.100 -0.004 0.000 1.141 365 T CB -0.463 68.411 68.868 0.011 0.000 0.868 365 T HN 0.352 nan 8.240 nan 0.000 0.444 366 Y N 1.687 121.985 120.300 -0.005 0.000 2.128 366 Y HA -0.120 4.433 4.550 0.004 0.000 0.284 366 Y C 2.029 177.948 175.900 0.032 0.000 1.154 366 Y CA 1.021 59.136 58.100 0.026 0.000 1.149 366 Y CB -0.497 37.988 38.460 0.042 0.000 0.976 366 Y HN 0.162 nan 8.280 nan 0.000 0.505 367 I N 0.035 120.710 120.570 0.175 0.000 2.179 367 I HA -0.338 3.835 4.170 0.004 0.000 0.242 367 I C 2.465 178.580 176.117 -0.004 0.000 1.088 367 I CA 1.599 62.956 61.300 0.095 0.000 1.357 367 I CB -0.432 37.612 38.000 0.072 0.000 1.051 367 I HN 0.182 nan 8.210 nan 0.000 0.409 368 R N 0.201 120.685 120.500 -0.026 0.000 2.148 368 R HA -0.136 4.206 4.340 0.004 0.000 0.227 368 R C 2.144 178.416 176.300 -0.048 0.000 1.103 368 R CA 1.680 57.761 56.100 -0.032 0.000 0.983 368 R CB -0.256 30.020 30.300 -0.039 0.000 0.874 368 R HN 0.596 nan 8.270 nan 0.000 0.451 369 C N -2.075 117.169 119.300 -0.094 0.000 3.228 369 C HA 0.428 4.890 4.460 0.004 0.000 0.290 369 C C 1.599 176.491 174.990 -0.163 0.000 1.301 369 C CA -0.685 58.272 59.018 -0.102 0.000 1.703 369 C CB 0.382 28.072 27.740 -0.084 0.000 2.141 369 C HN 0.154 nan 8.230 nan 0.000 0.656 370 R N -0.265 120.060 120.500 -0.292 0.000 2.469 370 R HA 0.224 4.566 4.340 0.004 0.000 0.250 370 R C -0.417 175.784 176.300 -0.164 0.000 0.909 370 R CA 0.129 56.010 56.100 -0.365 0.000 1.050 370 R CB -0.499 29.233 30.300 -0.948 0.000 1.256 370 R HN 0.682 nan 8.270 nan 0.000 0.550 371 H N 3.405 122.367 119.070 -0.181 0.000 2.597 371 H HA 0.259 4.817 4.556 0.004 0.000 0.303 371 H C -2.065 173.260 175.328 -0.004 0.000 1.057 371 H CA -1.703 54.299 56.048 -0.076 0.000 1.261 371 H CB 1.303 30.974 29.762 -0.152 0.000 1.397 371 H HN -0.102 nan 8.280 nan 0.000 0.461 372 P HA 0.120 nan 4.420 nan 0.000 0.274 372 P C -2.793 174.610 177.300 0.171 0.000 1.237 372 P CA -1.528 61.623 63.100 0.086 0.000 0.793 372 P CB 1.020 32.738 31.700 0.029 0.000 0.977 373 P HA 0.217 nan 4.420 nan 0.000 0.276 373 P C -1.710 175.645 177.300 0.091 0.000 1.252 373 P CA -1.279 61.887 63.100 0.111 0.000 0.802 373 P CB -0.237 31.504 31.700 0.068 0.000 1.035 374 P HA 0.106 nan 4.420 nan 0.000 0.261 374 P C 1.386 178.759 177.300 0.122 0.000 1.268 374 P CA 0.288 63.435 63.100 0.079 0.000 0.833 374 P CB -0.271 31.445 31.700 0.028 0.000 1.231 375 G N 1.554 110.453 108.800 0.164 0.000 2.559 375 G HA2 -0.179 3.783 3.960 0.004 0.000 0.216 375 G HA3 -0.179 3.783 3.960 0.004 0.000 0.216 375 G C 1.496 176.414 174.900 0.030 0.000 1.126 375 G CA 0.907 46.113 45.100 0.176 0.000 0.778 375 G HN 0.471 nan 8.290 nan 0.000 0.543 376 S N -0.640 115.107 115.700 0.079 0.000 2.528 376 S HA 0.050 4.523 4.470 0.004 0.000 0.219 376 S C 0.977 175.570 174.600 -0.012 0.000 0.985 376 S CA -0.362 57.781 58.200 -0.095 0.000 0.914 376 S CB -0.230 63.016 63.200 0.077 0.000 0.776 376 S HN 0.423 nan 8.310 nan 0.000 0.526 377 H N 3.093 122.147 119.070 -0.028 0.000 3.184 377 H HA 0.189 4.748 4.556 0.004 0.000 0.274 377 H C 0.729 176.044 175.328 -0.021 0.000 0.962 377 H CA 0.214 56.254 56.048 -0.013 0.000 1.441 377 H CB -0.773 28.989 29.762 -0.000 0.000 1.518 377 H HN 0.337 nan 8.280 nan 0.000 0.539 378 L N 3.892 124.896 121.223 -0.366 0.000 3.976 378 L HA -0.325 4.017 4.340 0.004 0.000 0.418 378 L C 1.377 178.166 176.870 -0.135 0.000 1.177 378 L CA 0.284 54.956 54.840 -0.281 0.000 0.968 378 L CB -1.497 40.314 42.059 -0.415 0.000 1.933 378 L HN 0.512 nan 8.230 nan 0.000 0.976 379 L N -0.090 121.069 121.223 -0.107 0.000 2.046 379 L HA -0.202 4.141 4.340 0.004 0.000 0.208 379 L C 2.231 179.072 176.870 -0.048 0.000 1.077 379 L CA 2.404 57.177 54.840 -0.111 0.000 0.747 379 L CB -0.531 41.390 42.059 -0.230 0.000 0.896 379 L HN 0.415 nan 8.230 nan 0.000 0.432 380 Y N 0.341 120.576 120.300 -0.109 0.000 2.128 380 Y HA -0.245 4.307 4.550 0.004 0.000 0.284 380 Y C 2.400 178.265 175.900 -0.059 0.000 1.154 380 Y CA 1.891 59.949 58.100 -0.070 0.000 1.149 380 Y CB -0.707 37.722 38.460 -0.053 0.000 0.976 380 Y HN 0.264 nan 8.280 nan 0.000 0.505 381 A N 0.269 123.035 122.820 -0.091 0.000 1.933 381 A HA -0.203 4.120 4.320 0.004 0.000 0.218 381 A C 2.218 179.701 177.584 -0.168 0.000 1.175 381 A CA 1.977 53.922 52.037 -0.154 0.000 0.628 381 A CB -0.554 18.407 19.000 -0.065 0.000 0.814 381 A HN 0.539 nan 8.150 nan 0.000 0.444 382 K N -0.890 119.433 120.400 -0.129 0.000 2.097 382 K HA -0.039 4.284 4.320 0.004 0.000 0.205 382 K C 2.050 178.578 176.600 -0.120 0.000 1.050 382 K CA 1.588 57.813 56.287 -0.105 0.000 0.938 382 K CB -0.274 32.176 32.500 -0.084 0.000 0.718 382 K HN 0.510 nan 8.250 nan 0.000 0.442 383 M N 0.448 119.952 119.600 -0.159 0.000 2.175 383 M HA -0.122 4.361 4.480 0.004 0.000 0.264 383 M C 1.954 178.146 176.300 -0.180 0.000 1.063 383 M CA 1.119 56.329 55.300 -0.150 0.000 1.119 383 M CB -0.176 32.337 32.600 -0.145 0.000 1.377 383 M HN 0.067 nan 8.290 nan 0.000 0.415 384 I N 0.316 120.700 120.570 -0.310 0.000 2.315 384 I HA -0.238 3.934 4.170 0.004 0.000 0.248 384 I C 2.454 178.492 176.117 -0.131 0.000 1.117 384 I CA 1.497 62.634 61.300 -0.272 0.000 1.404 384 I CB -1.321 36.445 38.000 -0.389 0.000 1.071 384 I HN 0.350 nan 8.210 nan 0.000 0.419 385 Q N 1.513 121.249 119.800 -0.107 0.000 2.170 385 Q HA -0.171 4.171 4.340 0.004 0.000 0.203 385 Q C 2.028 178.035 176.000 0.011 0.000 0.976 385 Q CA 1.594 57.370 55.803 -0.044 0.000 0.858 385 Q CB -0.077 28.637 28.738 -0.039 0.000 0.907 385 Q HN 0.178 nan 8.270 nan 0.000 0.433 386 K N -0.008 120.409 120.400 0.028 0.000 2.211 386 K HA -0.033 4.290 4.320 0.004 0.000 0.203 386 K C 1.965 178.669 176.600 0.174 0.000 1.050 386 K CA 0.789 57.178 56.287 0.170 0.000 0.945 386 K CB -0.221 32.354 32.500 0.126 0.000 0.732 386 K HN 0.343 nan 8.250 nan 0.000 0.451 387 L N 0.141 121.394 121.223 0.051 0.000 2.156 387 L HA -0.105 4.237 4.340 0.004 0.000 0.208 387 L C 2.440 179.305 176.870 -0.008 0.000 1.095 387 L CA 0.921 55.769 54.840 0.013 0.000 0.770 387 L CB -0.486 41.560 42.059 -0.021 0.000 0.914 387 L HN 0.064 nan 8.230 nan 0.000 0.439 388 A N -0.101 122.716 122.820 -0.005 0.000 1.897 388 A HA -0.194 4.129 4.320 0.004 0.000 0.215 388 A C 1.879 179.454 177.584 -0.015 0.000 1.181 388 A CA 1.643 53.672 52.037 -0.012 0.000 0.620 388 A CB -0.409 18.585 19.000 -0.010 0.000 0.821 388 A HN 0.306 nan 8.150 nan 0.000 0.443 389 D N 0.294 120.704 120.400 0.015 0.000 2.123 389 D HA -0.146 4.496 4.640 0.004 0.000 0.196 389 D C 1.877 178.095 176.300 -0.137 0.000 0.992 389 D CA 1.072 55.075 54.000 0.005 0.000 0.833 389 D CB -0.401 40.499 40.800 0.167 0.000 0.954 389 D HN 0.446 nan 8.370 nan 0.000 0.455 390 L N 0.469 121.574 121.223 -0.198 0.000 2.083 390 L HA -0.151 4.191 4.340 0.004 0.000 0.209 390 L C 2.519 179.284 176.870 -0.175 0.000 1.083 390 L CA 0.865 55.521 54.840 -0.307 0.000 0.752 390 L CB -0.180 41.732 42.059 -0.245 0.000 0.899 390 L HN -0.054 nan 8.230 nan 0.000 0.433 391 R N -0.650 119.790 120.500 -0.099 0.000 2.081 391 R HA -0.140 4.203 4.340 0.004 0.000 0.235 391 R C 2.519 178.784 176.300 -0.058 0.000 1.131 391 R CA 1.579 57.642 56.100 -0.062 0.000 0.960 391 R CB -1.132 29.146 30.300 -0.036 0.000 0.856 391 R HN 0.282 nan 8.270 nan 0.000 0.436 392 S N 0.710 116.373 115.700 -0.062 0.000 2.368 392 S HA -0.031 4.441 4.470 0.004 0.000 0.225 392 S C 2.076 176.640 174.600 -0.061 0.000 1.030 392 S CA 0.793 58.965 58.200 -0.047 0.000 0.999 392 S CB -0.093 63.086 63.200 -0.036 0.000 0.844 392 S HN 0.216 nan 8.310 nan 0.000 0.459 393 L N 1.797 122.953 121.223 -0.112 0.000 2.093 393 L HA -0.085 4.258 4.340 0.004 0.000 0.208 393 L C 2.700 179.519 176.870 -0.085 0.000 1.085 393 L CA 1.220 55.985 54.840 -0.125 0.000 0.755 393 L CB -0.698 41.214 42.059 -0.245 0.000 0.904 393 L HN 0.378 nan 8.230 nan 0.000 0.435 394 N N 0.224 118.870 118.700 -0.089 0.000 2.069 394 N HA -0.214 4.528 4.740 0.004 0.000 0.191 394 N C 1.746 177.268 175.510 0.019 0.000 1.031 394 N CA 1.518 54.543 53.050 -0.041 0.000 0.852 394 N CB 0.037 38.500 38.487 -0.040 0.000 1.018 394 N HN 0.246 nan 8.380 nan 0.000 0.423 395 E N 0.578 120.779 120.200 0.002 0.000 2.077 395 E HA -0.182 4.171 4.350 0.004 0.000 0.193 395 E C 1.749 178.357 176.600 0.013 0.000 0.989 395 E CA 0.833 57.240 56.400 0.013 0.000 0.800 395 E CB -0.286 29.416 29.700 0.003 0.000 0.746 395 E HN 0.479 nan 8.360 nan 0.000 0.452 396 E N 0.555 120.758 120.200 0.005 0.000 2.072 396 E HA -0.181 4.172 4.350 0.004 0.000 0.191 396 E C 2.066 178.669 176.600 0.005 0.000 0.985 396 E CA 1.144 57.546 56.400 0.003 0.000 0.801 396 E CB -0.346 29.353 29.700 -0.003 0.000 0.750 396 E HN 0.363 nan 8.360 nan 0.000 0.452 397 H N -0.451 118.568 119.070 -0.085 0.000 2.387 397 H HA -0.054 4.504 4.556 0.004 0.000 0.299 397 H C 1.981 177.278 175.328 -0.052 0.000 1.090 397 H CA 1.718 57.693 56.048 -0.121 0.000 1.332 397 H CB -0.136 29.477 29.762 -0.249 0.000 1.386 397 H HN 0.256 nan 8.280 nan 0.000 0.516 398 S N 0.082 115.770 115.700 -0.020 0.000 2.368 398 S HA -0.110 4.362 4.470 0.004 0.000 0.225 398 S C 2.109 176.691 174.600 -0.030 0.000 1.030 398 S CA 1.336 59.532 58.200 -0.007 0.000 0.999 398 S CB -0.041 63.198 63.200 0.065 0.000 0.844 398 S HN 0.487 nan 8.310 nan 0.000 0.459 399 K N 0.445 120.825 120.400 -0.033 0.000 2.026 399 K HA -0.092 4.230 4.320 0.004 0.000 0.208 399 K C 2.545 179.092 176.600 -0.088 0.000 1.048 399 K CA 1.600 57.863 56.287 -0.040 0.000 0.929 399 K CB -0.224 32.265 32.500 -0.019 0.000 0.713 399 K HN 0.508 nan 8.250 nan 0.000 0.439 400 Q N -0.520 119.225 119.800 -0.091 0.000 2.172 400 Q HA -0.164 4.178 4.340 0.004 0.000 0.200 400 Q C 1.903 177.756 176.000 -0.245 0.000 0.964 400 Q CA 1.148 56.878 55.803 -0.121 0.000 0.855 400 Q CB -0.107 28.657 28.738 0.043 0.000 0.918 400 Q HN 0.373 nan 8.270 nan 0.000 0.444 401 Y N 1.527 121.603 120.300 -0.373 0.000 2.224 401 Y HA -0.220 4.332 4.550 0.004 0.000 0.289 401 Y C 2.399 178.089 175.900 -0.349 0.000 1.146 401 Y CA 1.548 59.410 58.100 -0.398 0.000 1.182 401 Y CB -0.022 38.167 38.460 -0.450 0.000 0.983 401 Y HN -0.088 nan 8.280 nan 0.000 0.524 402 R N -0.378 119.943 120.500 -0.297 0.000 2.083 402 R HA -0.236 4.107 4.340 0.004 0.000 0.237 402 R C 2.656 178.396 176.300 -0.933 0.000 1.137 402 R CA 1.882 57.678 56.100 -0.507 0.000 0.951 402 R CB -1.222 28.895 30.300 -0.305 0.000 0.851 402 R HN 0.608 nan 8.270 nan 0.000 0.434 403 C N 0.531 119.458 119.300 -0.621 0.000 2.413 403 C HA -0.093 4.369 4.460 0.004 0.000 0.276 403 C C 2.568 177.287 174.990 -0.452 0.000 1.236 403 C CA 0.810 59.540 59.018 -0.480 0.000 1.735 403 C CB -1.198 26.425 27.740 -0.195 0.000 2.031 403 C HN 0.650 nan 8.230 nan 0.000 0.474 404 L N 2.491 123.422 121.223 -0.488 0.000 2.042 404 L HA -0.092 4.250 4.340 0.004 0.000 0.210 404 L C 2.895 179.499 176.870 -0.444 0.000 1.076 404 L CA 2.928 57.498 54.840 -0.450 0.000 0.749 404 L CB -0.899 40.829 42.059 -0.552 0.000 0.893 404 L HN 0.646 nan 8.230 nan 0.000 0.432 405 S N -1.646 113.666 115.700 -0.646 0.000 2.469 405 S HA -0.176 4.297 4.470 0.004 0.000 0.238 405 S C 1.958 176.448 174.600 -0.182 0.000 0.998 405 S CA 1.045 58.955 58.200 -0.483 0.000 0.957 405 S CB -1.221 61.640 63.200 -0.566 0.000 0.764 405 S HN 0.538 nan 8.310 nan 0.000 0.514 406 F N 0.899 120.752 119.950 -0.163 0.000 2.558 406 F HA 0.188 4.718 4.527 0.004 0.000 0.298 406 F C 1.568 177.312 175.800 -0.093 0.000 1.119 406 F CA -0.272 57.665 58.000 -0.106 0.000 1.451 406 F CB -0.049 38.897 39.000 -0.091 0.000 1.091 406 F HN 0.266 nan 8.300 nan 0.000 0.563 407 Q N 2.235 122.067 119.800 0.053 0.000 2.286 407 Q HA 0.171 4.514 4.340 0.004 0.000 0.267 407 Q C -2.430 173.570 176.000 0.000 0.000 1.028 407 Q CA -2.079 53.729 55.803 0.008 0.000 0.901 407 Q CB 0.622 29.334 28.738 -0.043 0.000 1.183 407 Q HN -0.104 nan 8.270 nan 0.000 0.392 408 P HA -0.071 nan 4.420 nan 0.000 0.264 408 P C -0.678 176.618 177.300 -0.006 0.000 1.183 408 P CA 0.547 63.648 63.100 0.002 0.000 0.763 408 P CB 0.552 32.251 31.700 -0.001 0.000 0.807 409 E N -0.856 119.342 120.200 -0.004 0.000 3.801 409 E HA -0.266 4.086 4.350 0.004 0.000 0.319 409 E C 1.101 177.694 176.600 -0.012 0.000 0.784 409 E CA 0.707 57.105 56.400 -0.005 0.000 1.183 409 E CB -2.151 27.547 29.700 -0.003 0.000 1.601 409 E HN 0.597 nan 8.360 nan 0.000 0.441 410 C N 1.169 120.454 119.300 -0.024 0.000 2.425 410 C HA -0.151 4.312 4.460 0.004 0.000 0.277 410 C C 3.067 178.042 174.990 -0.025 0.000 1.280 410 C CA 1.797 60.789 59.018 -0.044 0.000 1.744 410 C CB -1.117 26.568 27.740 -0.091 0.000 1.989 410 C HN 0.707 nan 8.230 nan 0.000 0.491 411 S N 0.881 116.574 115.700 -0.011 0.000 2.387 411 S HA -0.217 4.256 4.470 0.004 0.000 0.230 411 S C 1.765 176.375 174.600 0.017 0.000 1.035 411 S CA 1.971 60.178 58.200 0.012 0.000 1.014 411 S CB -0.561 62.650 63.200 0.019 0.000 0.836 411 S HN 0.561 nan 8.310 nan 0.000 0.466 412 M N 1.481 121.087 119.600 0.010 0.000 2.374 412 M HA 0.092 4.575 4.480 0.004 0.000 0.264 412 M C 1.775 178.083 176.300 0.013 0.000 1.067 412 M CA 1.221 56.528 55.300 0.012 0.000 1.103 412 M CB -1.089 31.517 32.600 0.010 0.000 1.402 412 M HN 0.439 nan 8.290 nan 0.000 0.444 413 K N -0.283 120.122 120.400 0.008 0.000 2.426 413 K HA 0.212 4.535 4.320 0.004 0.000 0.193 413 K C 0.979 177.586 176.600 0.012 0.000 1.028 413 K CA 0.132 56.424 56.287 0.008 0.000 1.047 413 K CB 0.440 32.939 32.500 -0.001 0.000 0.821 413 K HN 0.266 nan 8.250 nan 0.000 0.513 414 L N -0.305 120.933 121.223 0.024 0.000 2.935 414 L HA 0.349 4.692 4.340 0.004 0.000 0.214 414 L C 0.643 177.529 176.870 0.026 0.000 1.574 414 L CA -0.808 54.059 54.840 0.046 0.000 1.628 414 L CB 0.876 42.996 42.059 0.102 0.000 2.455 414 L HN -0.011 nan 8.230 nan 0.000 0.578 415 T N -4.903 109.671 114.554 0.034 0.000 2.883 415 T HA 0.379 4.732 4.350 0.004 0.000 0.301 415 T C -2.500 172.210 174.700 0.016 0.000 1.158 415 T CA -1.614 60.491 62.100 0.009 0.000 1.007 415 T CB 1.856 70.711 68.868 -0.021 0.000 1.186 415 T HN 0.114 nan 8.240 nan 0.000 0.499 416 P HA -0.051 nan 4.420 nan 0.000 0.216 416 P C 1.640 178.927 177.300 -0.021 0.000 1.150 416 P CA 0.374 63.474 63.100 0.000 0.000 0.843 416 P CB 0.044 31.742 31.700 -0.003 0.000 0.787 417 L N -0.693 120.506 121.223 -0.040 0.000 2.027 417 L HA -0.110 4.232 4.340 0.004 0.000 0.206 417 L C 2.167 178.962 176.870 -0.124 0.000 1.074 417 L CA 1.824 56.615 54.840 -0.081 0.000 0.745 417 L CB -1.176 40.833 42.059 -0.083 0.000 0.898 417 L HN -0.189 nan 8.230 nan 0.000 0.433 418 V N -0.363 119.511 119.914 -0.066 0.000 2.343 418 V HA -0.297 3.825 4.120 0.004 0.000 0.247 418 V C 2.592 178.689 176.094 0.005 0.000 1.051 418 V CA 1.914 64.200 62.300 -0.024 0.000 1.036 418 V CB -0.510 31.398 31.823 0.141 0.000 0.654 418 V HN 0.429 nan 8.190 nan 0.000 0.451 419 L N -0.249 121.012 121.223 0.064 0.000 2.042 419 L HA -0.214 4.129 4.340 0.004 0.000 0.210 419 L C 2.636 179.518 176.870 0.021 0.000 1.076 419 L CA 2.018 56.928 54.840 0.116 0.000 0.749 419 L CB -0.517 41.599 42.059 0.095 0.000 0.893 419 L HN 0.435 nan 8.230 nan 0.000 0.432 420 E N 0.071 120.237 120.200 -0.056 0.000 2.046 420 E HA -0.173 4.180 4.350 0.004 0.000 0.190 420 E C 2.245 178.737 176.600 -0.179 0.000 0.982 420 E CA 1.403 57.751 56.400 -0.087 0.000 0.800 420 E CB 0.151 29.800 29.700 -0.086 0.000 0.756 420 E HN 0.257 nan 8.360 nan 0.000 0.449 421 V N 0.364 120.072 119.914 -0.343 0.000 2.343 421 V HA -0.234 3.889 4.120 0.004 0.000 0.247 421 V C 1.874 177.584 176.094 -0.639 0.000 1.051 421 V CA 1.808 63.761 62.300 -0.578 0.000 1.036 421 V CB -0.497 30.768 31.823 -0.930 0.000 0.654 421 V HN 0.288 nan 8.190 nan 0.000 0.451 422 F N -0.287 119.490 119.950 -0.289 0.000 2.731 422 F HA 0.426 4.956 4.527 0.004 0.000 0.298 422 F C 1.632 177.229 175.800 -0.338 0.000 1.106 422 F CA 0.145 57.840 58.000 -0.509 0.000 1.329 422 F CB -0.136 38.144 39.000 -1.199 0.000 1.100 422 F HN 0.189 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.814 108.800 0.023 0.000 5.446 423 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 423 G CA 0.000 45.204 45.100 0.173 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925