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 2oyh_1_B DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.116 176.117 -0.002 0.000 1.063 161 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 161 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 162 P HA 0.196 nan 4.420 nan 0.000 0.318 162 P C -0.071 177.228 177.300 -0.002 0.000 1.309 162 P CA 0.202 63.300 63.100 -0.002 0.000 0.736 162 P CB -0.271 31.428 31.700 -0.002 0.000 1.440 163 T N -0.565 113.988 114.554 -0.002 0.000 2.738 163 T HA 0.011 4.356 4.350 -0.008 0.000 0.277 163 T C 0.598 175.297 174.700 -0.002 0.000 0.981 163 T CA -0.065 62.033 62.100 -0.002 0.000 1.211 163 T CB -0.320 68.546 68.868 -0.003 0.000 0.932 163 T HN 0.593 nan 8.240 nan 0.000 0.522 164 N N 2.815 121.514 118.700 -0.002 0.000 2.919 164 N HA 0.044 4.779 4.740 -0.008 0.000 0.263 164 N C 1.600 177.108 175.510 -0.002 0.000 0.913 164 N CA -0.045 53.004 53.050 -0.002 0.000 1.085 164 N CB -0.143 38.343 38.487 -0.002 0.000 1.553 164 N HN 0.542 nan 8.380 nan 0.000 0.932 165 L N 1.748 122.969 121.223 -0.002 0.000 2.447 165 L HA -0.041 4.294 4.340 -0.008 0.000 0.225 165 L C 2.407 179.275 176.870 -0.003 0.000 1.148 165 L CA 0.753 55.592 54.840 -0.002 0.000 0.808 165 L CB -0.223 41.834 42.059 -0.002 0.000 0.928 165 L HN 0.170 nan 8.230 nan 0.000 0.448 166 R N -0.538 119.960 120.500 -0.003 0.000 2.055 166 R HA -0.089 4.246 4.340 -0.008 0.000 0.228 166 R C 2.282 178.580 176.300 -0.004 0.000 1.143 166 R CA 1.246 57.344 56.100 -0.003 0.000 0.945 166 R CB -0.554 29.744 30.300 -0.003 0.000 0.841 166 R HN 0.147 nan 8.270 nan 0.000 0.429 167 V N 1.459 121.371 119.914 -0.004 0.000 2.358 167 V HA -0.198 3.917 4.120 -0.008 0.000 0.246 167 V C 2.227 178.318 176.094 -0.004 0.000 1.047 167 V CA 1.335 63.632 62.300 -0.004 0.000 1.035 167 V CB -0.431 31.389 31.823 -0.004 0.000 0.658 167 V HN 0.192 nan 8.190 nan 0.000 0.452 168 L N 0.070 121.291 121.223 -0.004 0.000 2.131 168 L HA -0.125 4.210 4.340 -0.008 0.000 0.210 168 L C 2.533 179.401 176.870 -0.004 0.000 1.092 168 L CA 1.931 56.769 54.840 -0.003 0.000 0.759 168 L CB -0.658 41.400 42.059 -0.002 0.000 0.903 168 L HN 0.228 nan 8.230 nan 0.000 0.435 169 R N -1.791 118.707 120.500 -0.004 0.000 2.093 169 R HA -0.099 4.237 4.340 -0.008 0.000 0.224 169 R C 2.491 178.788 176.300 -0.005 0.000 1.101 169 R CA 1.148 57.245 56.100 -0.004 0.000 0.979 169 R CB -0.198 30.100 30.300 -0.004 0.000 0.877 169 R HN 0.386 nan 8.270 nan 0.000 0.441 170 S N 0.586 116.282 115.700 -0.005 0.000 2.348 170 S HA -0.124 4.341 4.470 -0.008 0.000 0.221 170 S C 1.925 176.521 174.600 -0.007 0.000 1.033 170 S CA 1.528 59.724 58.200 -0.006 0.000 1.010 170 S CB -0.229 62.968 63.200 -0.007 0.000 0.891 170 S HN 0.377 nan 8.310 nan 0.000 0.442 171 I N 1.326 121.892 120.570 -0.008 0.000 2.179 171 I HA -0.177 3.988 4.170 -0.008 0.000 0.242 171 I C 2.353 178.465 176.117 -0.009 0.000 1.088 171 I CA 1.150 62.445 61.300 -0.009 0.000 1.357 171 I CB -0.500 37.495 38.000 -0.009 0.000 1.051 171 I HN 0.297 nan 8.210 nan 0.000 0.409 172 L N 0.445 121.664 121.223 -0.007 0.000 2.079 172 L HA -0.211 4.124 4.340 -0.008 0.000 0.210 172 L C 2.573 179.439 176.870 -0.007 0.000 1.081 172 L CA 1.506 56.342 54.840 -0.006 0.000 0.752 172 L CB -0.518 41.538 42.059 -0.005 0.000 0.896 172 L HN 0.311 nan 8.230 nan 0.000 0.433 173 E N -0.462 119.734 120.200 -0.007 0.000 2.152 173 E HA -0.194 4.151 4.350 -0.008 0.000 0.192 173 E C 1.844 178.438 176.600 -0.008 0.000 0.983 173 E CA 0.719 57.115 56.400 -0.007 0.000 0.818 173 E CB -0.159 29.537 29.700 -0.007 0.000 0.758 173 E HN 0.450 nan 8.360 nan 0.000 0.467 174 N N 1.611 120.305 118.700 -0.009 0.000 2.084 174 N HA -0.150 4.585 4.740 -0.008 0.000 0.190 174 N C 1.945 177.448 175.510 -0.012 0.000 1.030 174 N CA 1.005 54.048 53.050 -0.011 0.000 0.849 174 N CB -0.083 38.397 38.487 -0.012 0.000 1.012 174 N HN 0.157 nan 8.380 nan 0.000 0.423 175 L N 0.909 122.124 121.223 -0.012 0.000 2.131 175 L HA -0.085 4.250 4.340 -0.008 0.000 0.210 175 L C 2.870 179.733 176.870 -0.012 0.000 1.092 175 L CA 0.787 55.619 54.840 -0.013 0.000 0.759 175 L CB -0.495 41.557 42.059 -0.012 0.000 0.903 175 L HN 0.257 nan 8.230 nan 0.000 0.435 176 R N 0.182 120.676 120.500 -0.010 0.000 2.091 176 R HA -0.176 4.159 4.340 -0.008 0.000 0.238 176 R C 2.298 178.591 176.300 -0.010 0.000 1.136 176 R CA 2.056 58.150 56.100 -0.009 0.000 0.959 176 R CB -0.132 30.163 30.300 -0.008 0.000 0.856 176 R HN 0.256 nan 8.270 nan 0.000 0.437 177 S N 0.823 116.516 115.700 -0.011 0.000 2.355 177 S HA -0.048 4.417 4.470 -0.008 0.000 0.222 177 S C 1.709 176.301 174.600 -0.013 0.000 1.031 177 S CA 1.042 59.236 58.200 -0.011 0.000 0.993 177 S CB -0.061 63.132 63.200 -0.011 0.000 0.859 177 S HN 0.337 nan 8.310 nan 0.000 0.453 178 K N 1.303 121.695 120.400 -0.014 0.000 2.074 178 K HA -0.068 4.247 4.320 -0.008 0.000 0.209 178 K C 1.951 178.542 176.600 -0.015 0.000 1.048 178 K CA 1.127 57.404 56.287 -0.015 0.000 0.926 178 K CB -0.642 31.848 32.500 -0.017 0.000 0.713 178 K HN 0.419 nan 8.250 nan 0.000 0.444 179 I N 1.193 121.755 120.570 -0.014 0.000 2.361 179 I HA -0.267 3.898 4.170 -0.008 0.000 0.251 179 I C 2.728 178.836 176.117 -0.015 0.000 1.133 179 I CA 1.012 62.303 61.300 -0.014 0.000 1.413 179 I CB -0.240 37.752 38.000 -0.013 0.000 1.073 179 I HN 0.158 nan 8.210 nan 0.000 0.424 180 Q N 1.939 121.731 119.800 -0.014 0.000 2.079 180 Q HA -0.222 4.113 4.340 -0.008 0.000 0.200 180 Q C 2.085 178.076 176.000 -0.015 0.000 0.974 180 Q CA 1.816 57.611 55.803 -0.014 0.000 0.840 180 Q CB -0.264 28.467 28.738 -0.012 0.000 0.898 180 Q HN 0.394 nan 8.270 nan 0.000 0.430 181 K N -0.243 120.148 120.400 -0.015 0.000 2.001 181 K HA -0.115 4.200 4.320 -0.008 0.000 0.208 181 K C 2.090 178.680 176.600 -0.017 0.000 1.048 181 K CA 1.407 57.685 56.287 -0.015 0.000 0.932 181 K CB -0.317 32.173 32.500 -0.015 0.000 0.715 181 K HN 0.338 nan 8.250 nan 0.000 0.437 182 L N 1.008 122.221 121.223 -0.018 0.000 2.042 182 L HA -0.195 4.140 4.340 -0.008 0.000 0.210 182 L C 2.528 179.385 176.870 -0.022 0.000 1.076 182 L CA 1.593 56.422 54.840 -0.019 0.000 0.749 182 L CB -0.498 41.550 42.059 -0.018 0.000 0.893 182 L HN 0.349 nan 8.230 nan 0.000 0.432 183 E N -0.331 119.856 120.200 -0.022 0.000 2.110 183 E HA -0.177 4.168 4.350 -0.008 0.000 0.193 183 E C 2.314 178.895 176.600 -0.032 0.000 0.988 183 E CA 1.422 57.807 56.400 -0.026 0.000 0.804 183 E CB 0.055 29.741 29.700 -0.022 0.000 0.745 183 E HN 0.407 nan 8.360 nan 0.000 0.458 184 S N 1.062 116.745 115.700 -0.028 0.000 2.343 184 S HA -0.171 4.294 4.470 -0.008 0.000 0.219 184 S C 1.496 176.072 174.600 -0.040 0.000 1.033 184 S CA 1.427 59.608 58.200 -0.032 0.000 1.014 184 S CB -0.364 62.823 63.200 -0.021 0.000 0.915 184 S HN 0.235 nan 8.310 nan 0.000 0.435 185 D N 1.187 121.571 120.400 -0.027 0.000 2.126 185 D HA -0.103 4.532 4.640 -0.008 0.000 0.190 185 D C 1.977 178.254 176.300 -0.039 0.000 1.001 185 D CA 1.015 55.003 54.000 -0.020 0.000 0.841 185 D CB -0.719 40.075 40.800 -0.010 0.000 0.949 185 D HN 0.166 nan 8.370 nan 0.000 0.446 186 V N 0.161 120.052 119.914 -0.039 0.000 2.490 186 V HA -0.199 3.916 4.120 -0.008 0.000 0.250 186 V C 2.466 178.514 176.094 -0.077 0.000 1.061 186 V CA 1.744 64.016 62.300 -0.046 0.000 1.064 186 V CB -0.406 31.396 31.823 -0.034 0.000 0.670 186 V HN 0.192 nan 8.190 nan 0.000 0.461 187 S N -0.569 115.081 115.700 -0.083 0.000 2.387 187 S HA -0.088 4.377 4.470 -0.008 0.000 0.226 187 S C 2.123 176.612 174.600 -0.185 0.000 1.026 187 S CA 1.329 59.465 58.200 -0.106 0.000 0.972 187 S CB -0.177 62.975 63.200 -0.080 0.000 0.814 187 S HN 0.617 nan 8.310 nan 0.000 0.477 188 A N 0.694 123.380 122.820 -0.223 0.000 1.897 188 A HA -0.057 4.258 4.320 -0.008 0.000 0.215 188 A C 2.074 179.168 177.584 -0.815 0.000 1.181 188 A CA 1.773 53.539 52.037 -0.452 0.000 0.620 188 A CB -0.914 17.928 19.000 -0.263 0.000 0.821 188 A HN 0.532 nan 8.150 nan 0.000 0.443 189 Q N -0.276 119.291 119.800 -0.389 0.000 2.135 189 Q HA -0.109 4.226 4.340 -0.008 0.000 0.204 189 Q C 1.971 177.855 176.000 -0.193 0.000 0.981 189 Q CA 1.943 57.627 55.803 -0.198 0.000 0.856 189 Q CB -0.451 28.285 28.738 -0.003 0.000 0.902 189 Q HN 0.662 nan 8.270 nan 0.000 0.425 190 M N -0.241 119.249 119.600 -0.182 0.000 2.213 190 M HA -0.173 4.302 4.480 -0.008 0.000 0.263 190 M C 1.756 177.977 176.300 -0.133 0.000 1.062 190 M CA 1.629 56.859 55.300 -0.116 0.000 1.105 190 M CB -0.359 32.186 32.600 -0.092 0.000 1.385 190 M HN 0.318 nan 8.290 nan 0.000 0.417 191 E N -0.332 119.718 120.200 -0.249 0.000 2.072 191 E HA -0.177 4.168 4.350 -0.008 0.000 0.190 191 E C 1.827 178.381 176.600 -0.076 0.000 0.982 191 E CA 1.142 57.428 56.400 -0.189 0.000 0.803 191 E CB -0.171 29.377 29.700 -0.252 0.000 0.755 191 E HN 0.493 nan 8.360 nan 0.000 0.453 192 Y N 0.279 120.576 120.300 -0.007 0.000 2.274 192 Y HA -0.171 4.377 4.550 -0.004 0.000 0.290 192 Y C 2.201 178.099 175.900 -0.005 0.000 1.145 192 Y CA -0.090 58.006 58.100 -0.006 0.000 1.203 192 Y CB -0.959 37.497 38.460 -0.008 0.000 0.984 192 Y HN 0.118 nan 8.280 nan 0.000 0.533 193 C N 0.349 119.713 119.300 0.107 0.000 2.536 193 C HA 0.021 4.477 4.460 -0.008 0.000 0.285 193 C C 2.185 177.198 174.990 0.038 0.000 1.371 193 C CA 0.050 59.106 59.018 0.063 0.000 1.675 193 C CB -1.807 25.954 27.740 0.035 0.000 1.689 193 C HN 0.428 nan 8.230 nan 0.000 0.589 194 R N 0.758 121.282 120.500 0.040 0.000 2.275 194 R HA 0.014 4.349 4.340 -0.008 0.000 0.199 194 R C 0.741 177.059 176.300 0.030 0.000 0.989 194 R CA 0.782 56.897 56.100 0.025 0.000 1.016 194 R CB 0.055 30.367 30.300 0.020 0.000 0.918 194 R HN 0.647 nan 8.270 nan 0.000 0.473 195 T N -1.156 113.424 114.554 0.042 0.000 2.903 195 T HA 0.515 4.860 4.350 -0.008 0.000 0.299 195 T C -2.742 171.978 174.700 0.035 0.000 1.093 195 T CA -1.871 60.250 62.100 0.034 0.000 1.002 195 T CB 2.817 71.706 68.868 0.034 0.000 1.127 195 T HN -0.189 nan 8.240 nan 0.000 0.488 196 P HA 0.500 nan 4.420 nan 0.000 0.285 196 P C 0.022 177.331 177.300 0.016 0.000 1.285 196 P CA -0.625 62.488 63.100 0.021 0.000 0.854 196 P CB 0.804 32.513 31.700 0.016 0.000 1.180 197 C N -0.670 118.639 119.300 0.014 0.000 2.563 197 C HA 0.834 5.289 4.460 -0.008 0.000 0.358 197 C C 0.704 175.697 174.990 0.005 0.000 1.336 197 C CA -0.040 58.982 59.018 0.007 0.000 2.454 197 C CB -0.165 27.580 27.740 0.008 0.000 2.448 197 C HN 0.809 nan 8.230 nan 0.000 0.670 198 T N -1.417 113.137 114.554 0.000 0.000 2.864 198 T HA 0.785 5.130 4.350 -0.008 0.000 0.299 198 T C -0.691 174.007 174.700 -0.004 0.000 1.166 198 T CA -0.048 62.052 62.100 -0.001 0.000 1.007 198 T CB 1.069 69.935 68.868 -0.002 0.000 1.219 198 T HN 2.297 nan 8.240 nan 0.000 0.506 199 V N -2.192 117.719 119.914 -0.004 0.000 3.188 199 V HA 0.935 5.050 4.120 -0.008 0.000 0.305 199 V C -0.994 175.096 176.094 -0.007 0.000 1.232 199 V CA -0.955 61.341 62.300 -0.007 0.000 1.043 199 V CB 1.809 33.631 31.823 -0.002 0.000 1.068 199 V HN 1.100 nan 8.190 nan 0.000 0.439 200 S N 0.745 116.438 115.700 -0.011 0.000 2.746 200 S HA 0.499 4.964 4.470 -0.008 0.000 0.273 200 S C -0.700 173.897 174.600 -0.005 0.000 1.172 200 S CA -0.381 57.814 58.200 -0.009 0.000 1.116 200 S CB 0.912 64.104 63.200 -0.013 0.000 1.057 200 S HN 0.964 nan 8.310 nan 0.000 0.483 201 c N 4.007 122.609 118.600 0.004 0.000 2.250 201 c HA 0.422 4.987 4.570 -0.008 0.000 0.319 201 c C 0.587 174.688 174.090 0.017 0.000 1.124 201 c CA -1.548 54.791 56.329 0.018 0.000 1.527 201 c CB -1.217 41.304 42.510 0.018 0.000 2.001 201 c HN 0.717 nan 8.230 nan 0.000 0.435 202 N N 1.900 120.619 118.700 0.032 0.000 2.454 202 N HA 0.242 4.978 4.740 -0.008 0.000 0.254 202 N C -0.202 175.304 175.510 -0.006 0.000 1.228 202 N CA 0.255 53.317 53.050 0.019 0.000 0.900 202 N CB 0.761 39.270 38.487 0.037 0.000 1.089 202 N HN 0.575 nan 8.380 nan 0.000 0.449 203 I N 3.024 123.578 120.570 -0.026 0.000 2.352 203 I HA 0.192 4.358 4.170 -0.008 0.000 0.290 203 I C -1.708 174.357 176.117 -0.085 0.000 1.036 203 I CA -1.668 59.598 61.300 -0.056 0.000 1.336 203 I CB 0.626 38.606 38.000 -0.034 0.000 1.407 203 I HN 0.220 nan 8.210 nan 0.000 0.497 204 P HA 0.020 nan 4.420 nan 0.000 0.267 204 P C 0.874 178.134 177.300 -0.067 0.000 1.200 204 P CA -0.260 62.735 63.100 -0.175 0.000 0.772 204 P CB 0.841 32.317 31.700 -0.373 0.000 0.855 205 V N 2.338 122.226 119.914 -0.045 0.000 2.358 205 V HA -0.104 4.011 4.120 -0.008 0.000 0.246 205 V C 1.317 177.415 176.094 0.007 0.000 1.047 205 V CA 1.089 63.379 62.300 -0.018 0.000 1.035 205 V CB -0.223 31.589 31.823 -0.019 0.000 0.658 205 V HN 0.419 nan 8.190 nan 0.000 0.452 206 V N 0.590 120.524 119.914 0.034 0.000 2.585 206 V HA 0.382 4.498 4.120 -0.008 0.000 0.296 206 V C 0.111 176.254 176.094 0.082 0.000 1.035 206 V CA 0.799 63.130 62.300 0.052 0.000 1.084 206 V CB 1.247 33.109 31.823 0.064 0.000 0.953 206 V HN 0.438 nan 8.190 nan 0.000 0.483 207 S N 3.581 119.295 115.700 0.023 0.000 2.651 207 S HA 0.992 5.457 4.470 -0.008 0.000 0.279 207 S C -0.321 174.255 174.600 -0.041 0.000 1.148 207 S CA 0.107 58.308 58.200 0.001 0.000 0.837 207 S CB 1.843 65.036 63.200 -0.012 0.000 1.138 207 S HN 1.522 nan 8.310 nan 0.000 0.478 208 G N 0.963 109.723 108.800 -0.068 0.000 2.554 208 G HA2 0.329 4.284 3.960 -0.008 0.000 0.306 208 G HA3 0.329 4.284 3.960 -0.008 0.000 0.306 208 G C -0.489 174.356 174.900 -0.093 0.000 1.320 208 G CA -0.584 44.470 45.100 -0.076 0.000 0.800 208 G HN 0.603 nan 8.290 nan 0.000 0.481 209 K N -0.202 120.151 120.400 -0.080 0.000 2.148 209 K HA 0.071 4.386 4.320 -0.008 0.000 0.204 209 K C 0.394 176.935 176.600 -0.099 0.000 1.050 209 K CA 1.896 58.134 56.287 -0.081 0.000 0.942 209 K CB -0.021 32.447 32.500 -0.052 0.000 0.724 209 K HN 0.607 nan 8.250 nan 0.000 0.446 210 E N -2.685 117.458 120.200 -0.096 0.000 2.442 210 E HA 0.143 4.488 4.350 -0.008 0.000 0.278 210 E C 0.211 176.739 176.600 -0.120 0.000 1.082 210 E CA -0.705 55.639 56.400 -0.095 0.000 0.861 210 E CB -0.131 29.534 29.700 -0.058 0.000 1.462 210 E HN -0.159 nan 8.360 nan 0.000 0.458 211 c N -0.080 118.448 118.600 -0.119 0.000 2.411 211 c HA -0.097 4.468 4.570 -0.008 0.000 0.279 211 c C 2.288 176.269 174.090 -0.182 0.000 1.288 211 c CA 1.475 57.692 56.329 -0.186 0.000 1.764 211 c CB -0.830 41.603 42.510 -0.129 0.000 1.974 211 c HN 0.891 nan 8.230 nan 0.000 0.498 212 E N 1.639 121.758 120.200 -0.134 0.000 2.051 212 E HA -0.209 4.136 4.350 -0.008 0.000 0.192 212 E C 2.025 178.574 176.600 -0.084 0.000 0.991 212 E CA 1.771 58.107 56.400 -0.106 0.000 0.799 212 E CB -0.504 29.165 29.700 -0.052 0.000 0.748 212 E HN 0.677 nan 8.360 nan 0.000 0.449 213 E N -0.149 120.005 120.200 -0.076 0.000 2.077 213 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 213 E C 2.229 178.765 176.600 -0.107 0.000 0.989 213 E CA 1.384 57.742 56.400 -0.071 0.000 0.800 213 E CB -0.216 29.448 29.700 -0.061 0.000 0.746 213 E HN 0.392 nan 8.360 nan 0.000 0.452 214 I N 0.972 121.448 120.570 -0.157 0.000 2.208 214 I HA -0.285 3.880 4.170 -0.008 0.000 0.245 214 I C 2.634 178.627 176.117 -0.207 0.000 1.097 214 I CA 0.989 62.162 61.300 -0.213 0.000 1.363 214 I CB -0.205 37.559 38.000 -0.392 0.000 1.051 214 I HN 0.284 nan 8.210 nan 0.000 0.413 215 I N 0.623 121.069 120.570 -0.206 0.000 2.394 215 I HA -0.257 3.908 4.170 -0.008 0.000 0.251 215 I C 2.530 178.580 176.117 -0.112 0.000 1.136 215 I CA 1.321 62.526 61.300 -0.158 0.000 1.425 215 I CB -0.132 37.784 38.000 -0.141 0.000 1.079 215 I HN 0.125 nan 8.210 nan 0.000 0.425 216 R N 0.348 120.784 120.500 -0.107 0.000 2.280 216 R HA -0.066 4.269 4.340 -0.008 0.000 0.207 216 R C 1.568 177.822 176.300 -0.078 0.000 1.043 216 R CA 0.622 56.666 56.100 -0.093 0.000 1.006 216 R CB -0.018 30.225 30.300 -0.094 0.000 0.885 216 R HN 0.320 nan 8.270 nan 0.000 0.467 217 K N -0.759 119.594 120.400 -0.079 0.000 2.374 217 K HA 0.107 4.422 4.320 -0.008 0.000 0.196 217 K C 0.666 177.236 176.600 -0.050 0.000 1.023 217 K CA 0.510 56.760 56.287 -0.061 0.000 1.103 217 K CB 1.176 33.641 32.500 -0.058 0.000 0.848 217 K HN 0.326 nan 8.250 nan 0.000 0.528 218 G N 0.767 109.534 108.800 -0.055 0.000 2.201 218 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.212 218 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.212 218 G C 0.332 175.217 174.900 -0.024 0.000 0.994 218 G CA -0.348 44.730 45.100 -0.038 0.000 0.644 218 G HN 0.374 nan 8.290 nan 0.000 0.508 219 G N 1.132 109.909 108.800 -0.039 0.000 2.508 219 G HA2 0.509 4.464 3.960 -0.008 0.000 0.301 219 G HA3 0.509 4.464 3.960 -0.008 0.000 0.301 219 G C 0.689 175.571 174.900 -0.029 0.000 0.965 219 G CA 0.534 45.640 45.100 0.010 0.000 1.339 219 G HN 0.743 nan 8.290 nan 0.000 0.455 220 E N 1.046 121.256 120.200 0.016 0.000 2.476 220 E HA 0.039 4.384 4.350 -0.008 0.000 0.196 220 E C 0.510 177.132 176.600 0.037 0.000 1.029 220 E CA -0.233 56.171 56.400 0.006 0.000 0.896 220 E CB 0.216 29.915 29.700 -0.003 0.000 1.012 220 E HN 0.398 nan 8.360 nan 0.000 0.475 221 T N -1.258 113.344 114.554 0.081 0.000 2.856 221 T HA 0.406 4.751 4.350 -0.008 0.000 0.283 221 T C -0.056 174.719 174.700 0.125 0.000 1.008 221 T CA -0.829 61.314 62.100 0.072 0.000 0.997 221 T CB 1.815 70.684 68.868 0.002 0.000 0.992 221 T HN -0.088 nan 8.240 nan 0.000 0.454 222 S N 3.288 119.048 115.700 0.101 0.000 2.465 222 S HA 0.395 4.860 4.470 -0.008 0.000 0.280 222 S C 0.207 174.788 174.600 -0.032 0.000 1.232 222 S CA -0.515 57.724 58.200 0.064 0.000 1.066 222 S CB -0.452 62.869 63.200 0.202 0.000 0.929 222 S HN 0.902 nan 8.310 nan 0.000 0.494 223 E N 2.253 122.253 120.200 -0.334 0.000 2.388 223 E HA 0.272 4.617 4.350 -0.008 0.000 0.269 223 E C -1.045 175.265 176.600 -0.483 0.000 1.172 223 E CA -1.056 55.130 56.400 -0.357 0.000 0.887 223 E CB 0.661 30.245 29.700 -0.193 0.000 1.544 223 E HN 0.446 nan 8.360 nan 0.000 0.451 224 M N 1.608 121.087 119.600 -0.201 0.000 2.200 224 M HA 0.312 4.787 4.480 -0.008 0.000 0.355 224 M C -1.803 174.353 176.300 -0.239 0.000 1.283 224 M CA 0.053 55.302 55.300 -0.085 0.000 1.124 224 M CB 0.074 32.686 32.600 0.020 0.000 1.625 224 M HN 0.556 nan 8.290 nan 0.000 0.463 225 Y N 3.508 123.752 120.300 -0.094 0.000 2.576 225 Y HA 0.541 5.086 4.550 -0.008 0.000 0.346 225 Y C -0.924 174.931 175.900 -0.076 0.000 1.018 225 Y CA -0.910 57.136 58.100 -0.090 0.000 1.050 225 Y CB 1.658 40.052 38.460 -0.110 0.000 1.280 225 Y HN 0.596 nan 8.280 nan 0.000 0.474 226 L N 4.271 125.547 121.223 0.088 0.000 2.289 226 L HA 0.663 4.998 4.340 -0.008 0.000 0.285 226 L C -0.607 176.224 176.870 -0.065 0.000 1.049 226 L CA -0.552 54.283 54.840 -0.009 0.000 0.804 226 L CB 0.619 42.667 42.059 -0.017 0.000 1.195 226 L HN 0.548 nan 8.230 nan 0.000 0.428 227 I N 1.087 121.528 120.570 -0.215 0.000 2.934 227 I HA 0.625 4.791 4.170 -0.008 0.000 0.306 227 I C -1.034 174.843 176.117 -0.401 0.000 1.110 227 I CA -0.779 60.354 61.300 -0.279 0.000 1.019 227 I CB 2.137 39.961 38.000 -0.294 0.000 1.227 227 I HN 0.689 nan 8.210 nan 0.000 0.434 228 Q N 4.124 123.766 119.800 -0.263 0.000 2.891 228 Q HA 0.422 4.757 4.340 -0.008 0.000 0.242 228 Q C -2.406 173.517 176.000 -0.129 0.000 0.959 228 Q CA -1.583 54.098 55.803 -0.204 0.000 0.707 228 Q CB 1.913 30.585 28.738 -0.109 0.000 1.283 228 Q HN 0.492 nan 8.270 nan 0.000 0.480 229 P HA -0.142 nan 4.420 nan 0.000 0.215 229 P C -0.330 176.960 177.300 -0.018 0.000 1.163 229 P CA 1.453 64.528 63.100 -0.041 0.000 0.894 229 P CB 0.289 32.005 31.700 0.027 0.000 0.791 230 D N -3.931 116.470 120.400 0.001 0.000 2.756 230 D HA 0.162 4.797 4.640 -0.008 0.000 0.226 230 D C 0.601 176.907 176.300 0.010 0.000 1.186 230 D CA -0.358 53.645 54.000 0.006 0.000 0.845 230 D CB 0.936 41.745 40.800 0.016 0.000 1.610 230 D HN -0.227 nan 8.370 nan 0.000 0.465 231 S N 0.396 116.098 115.700 0.004 0.000 2.488 231 S HA -0.160 4.305 4.470 -0.008 0.000 0.246 231 S C 1.502 176.111 174.600 0.016 0.000 0.992 231 S CA 1.113 59.317 58.200 0.006 0.000 0.963 231 S CB -0.262 62.940 63.200 0.003 0.000 0.754 231 S HN 0.317 nan 8.310 nan 0.000 0.519 232 S N 1.353 117.067 115.700 0.022 0.000 2.380 232 S HA 0.025 4.490 4.470 -0.008 0.000 0.213 232 S C 1.096 175.719 174.600 0.037 0.000 1.037 232 S CA 0.974 59.191 58.200 0.029 0.000 1.034 232 S CB -0.511 62.709 63.200 0.032 0.000 1.022 232 S HN 0.441 nan 8.310 nan 0.000 0.418 233 V N 3.365 123.311 119.914 0.054 0.000 3.083 233 V HA 0.183 4.298 4.120 -0.008 0.000 0.306 233 V C 0.338 176.478 176.094 0.076 0.000 1.077 233 V CA -0.776 61.567 62.300 0.071 0.000 1.073 233 V CB 0.756 32.640 31.823 0.102 0.000 1.081 233 V HN 0.503 nan 8.190 nan 0.000 0.474 234 K N 2.151 122.601 120.400 0.084 0.000 2.202 234 K HA 0.402 4.717 4.320 -0.008 0.000 0.264 234 K C -2.700 173.965 176.600 0.107 0.000 1.010 234 K CA -1.335 54.996 56.287 0.074 0.000 0.940 234 K CB -0.107 32.431 32.500 0.063 0.000 0.983 234 K HN 0.302 nan 8.250 nan 0.000 0.475 235 P HA -0.023 nan 4.420 nan 0.000 0.268 235 P C -1.449 175.894 177.300 0.071 0.000 1.208 235 P CA 0.156 63.239 63.100 -0.028 0.000 0.777 235 P CB 0.090 31.764 31.700 -0.044 0.000 0.875 236 Y N -1.705 118.592 120.300 -0.006 0.000 2.597 236 Y HA 0.598 5.143 4.550 -0.008 0.000 0.340 236 Y C -0.421 175.471 175.900 -0.013 0.000 1.097 236 Y CA -1.676 56.415 58.100 -0.014 0.000 1.037 236 Y CB 1.100 39.547 38.460 -0.022 0.000 1.305 236 Y HN 0.120 nan 8.280 nan 0.000 0.463 237 R N 1.658 122.283 120.500 0.208 0.000 2.438 237 R HA 0.649 4.984 4.340 -0.008 0.000 0.287 237 R C -1.130 175.257 176.300 0.145 0.000 1.077 237 R CA -0.686 55.477 56.100 0.107 0.000 1.034 237 R CB 1.524 31.844 30.300 0.032 0.000 0.993 237 R HN 0.648 nan 8.270 nan 0.000 0.459 238 V N 3.064 123.045 119.914 0.112 0.000 3.188 238 V HA 0.298 4.413 4.120 -0.008 0.000 0.305 238 V C -1.842 174.371 176.094 0.198 0.000 1.232 238 V CA -0.887 61.509 62.300 0.160 0.000 1.043 238 V CB 2.327 34.278 31.823 0.212 0.000 1.068 238 V HN 0.706 nan 8.190 nan 0.000 0.439 239 Y N 3.240 123.664 120.300 0.207 0.000 2.328 239 Y HA 0.613 5.158 4.550 -0.008 0.000 0.337 239 Y C -0.077 175.971 175.900 0.245 0.000 1.008 239 Y CA -0.294 57.950 58.100 0.238 0.000 1.129 239 Y CB 1.199 39.829 38.460 0.284 0.000 1.185 239 Y HN 0.712 nan 8.280 nan 0.000 0.476 240 c N 5.812 124.278 118.600 -0.223 0.000 2.303 240 c HA 0.229 4.794 4.570 -0.008 0.000 0.326 240 c C -0.317 173.745 174.090 -0.046 0.000 1.285 240 c CA -0.974 55.316 56.329 -0.066 0.000 1.675 240 c CB 0.304 42.690 42.510 -0.206 0.000 2.289 240 c HN 0.721 nan 8.230 nan 0.000 0.512 241 D N 3.956 124.478 120.400 0.202 0.000 2.411 241 D HA 0.203 4.838 4.640 -0.008 0.000 0.225 241 D C 0.476 176.905 176.300 0.215 0.000 1.156 241 D CA -0.172 53.992 54.000 0.274 0.000 0.874 241 D CB 0.736 41.726 40.800 0.316 0.000 1.034 241 D HN 0.395 nan 8.370 nan 0.000 0.502 242 M N 2.759 122.436 119.600 0.129 0.000 2.431 242 M HA 0.124 4.600 4.480 -0.008 0.000 0.237 242 M C 0.375 176.739 176.300 0.107 0.000 1.130 242 M CA 0.173 55.522 55.300 0.082 0.000 1.002 242 M CB -0.639 31.971 32.600 0.016 0.000 1.524 242 M HN 0.266 nan 8.290 nan 0.000 0.482 243 N N -0.521 118.263 118.700 0.142 0.000 2.382 243 N HA 0.040 4.775 4.740 -0.008 0.000 0.200 243 N C -0.047 175.539 175.510 0.127 0.000 1.122 243 N CA 0.192 53.310 53.050 0.115 0.000 0.870 243 N CB 0.498 39.041 38.487 0.093 0.000 1.176 243 N HN 0.062 nan 8.380 nan 0.000 0.474 244 T N 2.115 116.761 114.554 0.153 0.000 2.834 244 T HA 0.061 4.406 4.350 -0.008 0.000 0.298 244 T C -0.265 174.585 174.700 0.250 0.000 0.966 244 T CA -0.045 62.115 62.100 0.100 0.000 1.141 244 T CB 0.383 69.210 68.868 -0.067 0.000 0.905 244 T HN 0.187 nan 8.240 nan 0.000 0.535 245 E N 3.564 123.874 120.200 0.183 0.000 2.160 245 E HA -0.331 4.014 4.350 -0.008 0.000 0.180 245 E C 0.215 177.018 176.600 0.337 0.000 1.452 245 E CA 0.034 56.594 56.400 0.268 0.000 0.683 245 E CB -1.304 28.596 29.700 0.334 0.000 1.072 245 E HN 0.766 nan 8.360 nan 0.000 0.332 246 N N -2.079 116.737 118.700 0.194 0.000 2.878 246 N HA -0.205 4.530 4.740 -0.008 0.000 0.247 246 N C 0.671 176.238 175.510 0.095 0.000 1.021 246 N CA 1.348 54.467 53.050 0.114 0.000 0.873 246 N CB -1.579 36.950 38.487 0.070 0.000 1.128 246 N HN 0.851 nan 8.380 nan 0.000 0.571 247 G N -0.709 108.215 108.800 0.207 0.000 2.791 247 G HA2 0.166 4.121 3.960 -0.008 0.000 0.256 247 G HA3 0.166 4.121 3.960 -0.008 0.000 0.256 247 G C 0.859 175.711 174.900 -0.079 0.000 1.380 247 G CA 1.190 46.392 45.100 0.170 0.000 0.904 247 G HN 1.455 nan 8.290 nan 0.000 0.563 248 G N -2.911 105.834 108.800 -0.091 0.000 2.141 248 G HA2 -0.152 3.803 3.960 -0.008 0.000 0.231 248 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.231 248 G C 0.235 174.971 174.900 -0.274 0.000 0.984 248 G CA 0.795 45.762 45.100 -0.222 0.000 0.660 248 G HN 1.446 nan 8.290 nan 0.000 0.525 249 W N 1.172 122.479 121.300 0.012 0.000 2.338 249 W HA 0.591 5.246 4.660 -0.008 0.000 0.307 249 W C 0.494 177.039 176.519 0.043 0.000 1.167 249 W CA -0.440 56.925 57.345 0.033 0.000 1.208 249 W CB 1.123 30.606 29.460 0.038 0.000 1.228 249 W HN 0.016 nan 8.180 nan 0.000 0.499 250 T N 3.588 118.298 114.554 0.260 0.000 2.727 250 T HA 0.227 4.572 4.350 -0.008 0.000 0.298 250 T C 0.088 174.938 174.700 0.250 0.000 0.942 250 T CA -0.567 61.657 62.100 0.208 0.000 0.997 250 T CB 0.324 69.275 68.868 0.139 0.000 0.917 250 T HN 0.075 nan 8.240 nan 0.000 0.487 251 V N 6.050 126.134 119.914 0.284 0.000 2.529 251 V HA 0.121 4.236 4.120 -0.008 0.000 0.292 251 V C 1.465 177.633 176.094 0.124 0.000 1.028 251 V CA 0.257 62.681 62.300 0.206 0.000 1.074 251 V CB 0.182 32.167 31.823 0.269 0.000 0.958 251 V HN 0.892 nan 8.190 nan 0.000 0.481 252 I N 0.845 121.393 120.570 -0.036 0.000 4.181 252 I HA 0.415 4.580 4.170 -0.008 0.000 0.331 252 I C 0.492 176.356 176.117 -0.423 0.000 1.312 252 I CA 0.387 61.581 61.300 -0.176 0.000 1.146 252 I CB 0.600 38.516 38.000 -0.141 0.000 1.074 252 I HN 0.569 nan 8.210 nan 0.000 0.402 253 Q N 2.146 121.753 119.800 -0.321 0.000 2.295 253 Q HA 0.403 4.739 4.340 -0.008 0.000 0.268 253 Q C -2.137 173.744 176.000 -0.199 0.000 1.010 253 Q CA -0.333 55.372 55.803 -0.163 0.000 0.856 253 Q CB 2.757 31.663 28.738 0.281 0.000 1.349 253 Q HN 0.390 nan 8.270 nan 0.000 0.412 254 N N 1.891 120.475 118.700 -0.193 0.000 2.369 254 N HA 0.511 5.246 4.740 -0.008 0.000 0.287 254 N C -1.797 173.693 175.510 -0.034 0.000 1.067 254 N CA -0.377 52.593 53.050 -0.133 0.000 0.888 254 N CB 1.227 39.602 38.487 -0.186 0.000 1.616 254 N HN 0.416 nan 8.380 nan 0.000 0.482 255 R N 1.929 122.380 120.500 -0.080 0.000 2.628 255 R HA 0.412 4.747 4.340 -0.008 0.000 0.288 255 R C -0.188 176.059 176.300 -0.088 0.000 0.980 255 R CA -0.407 55.634 56.100 -0.100 0.000 0.891 255 R CB 1.410 31.641 30.300 -0.114 0.000 1.188 255 R HN 0.915 nan 8.270 nan 0.000 0.450 256 Q N -0.495 119.210 119.800 -0.159 0.000 1.580 256 Q HA 0.052 4.388 4.340 -0.008 0.000 0.161 256 Q C -0.594 175.260 176.000 -0.244 0.000 0.694 256 Q CA 0.163 55.876 55.803 -0.149 0.000 0.719 256 Q CB 0.501 29.171 28.738 -0.113 0.000 1.184 256 Q HN 0.501 nan 8.270 nan 0.000 0.367 257 D N -0.667 119.434 120.400 -0.499 0.000 2.530 257 D HA 0.168 4.803 4.640 -0.008 0.000 0.290 257 D C 1.060 177.019 176.300 -0.568 0.000 1.398 257 D CA 0.456 54.227 54.000 -0.381 0.000 0.848 257 D CB 0.063 40.841 40.800 -0.036 0.000 1.279 257 D HN 0.357 nan 8.370 nan 0.000 0.483 258 G N 1.019 109.148 108.800 -1.118 0.000 2.187 258 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.261 258 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.261 258 G C 1.177 176.041 174.900 -0.060 0.000 1.000 258 G CA 1.162 45.968 45.100 -0.490 0.000 0.718 258 G HN 0.905 nan 8.290 nan 0.000 0.519 259 S N -2.040 113.635 115.700 -0.041 0.000 2.515 259 S HA 0.399 4.864 4.470 -0.008 0.000 0.231 259 S C 0.813 175.466 174.600 0.089 0.000 0.987 259 S CA 0.905 59.130 58.200 0.041 0.000 0.936 259 S CB 0.590 63.811 63.200 0.035 0.000 0.766 259 S HN 0.865 nan 8.310 nan 0.000 0.528 260 V N 2.058 122.067 119.914 0.159 0.000 2.680 260 V HA 0.423 4.538 4.120 -0.008 0.000 0.309 260 V C -0.692 175.557 176.094 0.259 0.000 1.052 260 V CA -1.067 61.347 62.300 0.190 0.000 0.908 260 V CB 1.827 33.788 31.823 0.229 0.000 1.001 260 V HN 0.227 nan 8.190 nan 0.000 0.431 261 D N 1.870 122.329 120.400 0.099 0.000 2.351 261 D HA 0.248 4.883 4.640 -0.008 0.000 0.251 261 D C -0.085 176.201 176.300 -0.024 0.000 1.137 261 D CA 0.175 54.223 54.000 0.081 0.000 0.879 261 D CB 1.064 41.845 40.800 -0.032 0.000 1.181 261 D HN 0.361 nan 8.370 nan 0.000 0.448 262 F N 0.821 120.803 119.950 0.053 0.000 2.682 262 F HA 0.297 4.818 4.527 -0.009 0.000 0.308 262 F C 1.866 177.756 175.800 0.150 0.000 1.093 262 F CA -0.391 57.686 58.000 0.128 0.000 1.244 262 F CB 0.864 40.027 39.000 0.271 0.000 1.052 262 F HN 0.466 nan 8.300 nan 0.000 0.573 263 G N 2.219 111.159 108.800 0.233 0.000 3.213 263 G HA2 0.272 4.227 3.960 -0.008 0.000 0.263 263 G HA3 0.272 4.227 3.960 -0.008 0.000 0.263 263 G C 0.339 175.425 174.900 0.310 0.000 0.829 263 G CA -0.332 44.942 45.100 0.289 0.000 1.983 263 G HN 0.050 nan 8.290 nan 0.000 0.616 264 R N 0.346 120.995 120.500 0.250 0.000 2.856 264 R HA 0.452 4.787 4.340 -0.008 0.000 0.258 264 R C -0.013 176.363 176.300 0.126 0.000 1.066 264 R CA -0.872 55.272 56.100 0.074 0.000 1.045 264 R CB 1.925 31.943 30.300 -0.471 0.000 1.178 264 R HN 0.195 nan 8.270 nan 0.000 0.499 265 K N 0.396 120.746 120.400 -0.082 0.000 2.118 265 K HA 0.014 4.329 4.320 -0.008 0.000 0.240 265 K C 1.040 177.745 176.600 0.175 0.000 1.035 265 K CA -0.503 55.691 56.287 -0.155 0.000 0.899 265 K CB 0.663 33.054 32.500 -0.183 0.000 1.085 265 K HN 0.549 nan 8.250 nan 0.000 0.498 266 W N 1.729 123.043 121.300 0.023 0.000 2.302 266 W HA -0.334 4.321 4.660 -0.009 0.000 0.320 266 W C 1.372 177.990 176.519 0.164 0.000 1.241 266 W CA 2.499 59.929 57.345 0.141 0.000 1.264 266 W CB -0.204 29.316 29.460 0.099 0.000 1.154 266 W HN 0.783 nan 8.180 nan 0.000 0.483 267 D N -0.911 119.635 120.400 0.243 0.000 2.097 267 D HA -0.158 4.477 4.640 -0.008 0.000 0.195 267 D C -0.768 175.562 176.300 0.050 0.000 0.989 267 D CA 1.871 55.947 54.000 0.127 0.000 0.827 267 D CB -1.101 39.783 40.800 0.140 0.000 0.966 267 D HN 0.011 nan 8.370 nan 0.000 0.456 268 P HA -0.123 nan 4.420 nan 0.000 0.216 268 P C 0.768 178.137 177.300 0.115 0.000 1.153 268 P CA 1.059 64.171 63.100 0.021 0.000 0.848 268 P CB -0.111 31.500 31.700 -0.147 0.000 0.787 269 Y N 0.104 120.448 120.300 0.074 0.000 2.403 269 Y HA -0.150 4.395 4.550 -0.009 0.000 0.291 269 Y C 2.422 178.216 175.900 -0.178 0.000 1.143 269 Y CA 1.346 59.466 58.100 0.032 0.000 1.257 269 Y CB -0.440 37.928 38.460 -0.154 0.000 0.984 269 Y HN -0.077 nan 8.280 nan 0.000 0.550 270 K N -0.389 119.920 120.400 -0.151 0.000 2.098 270 K HA -0.127 4.188 4.320 -0.008 0.000 0.203 270 K C 1.670 178.200 176.600 -0.117 0.000 1.051 270 K CA 1.105 57.241 56.287 -0.252 0.000 0.957 270 K CB 0.100 32.493 32.500 -0.179 0.000 0.738 270 K HN 0.160 nan 8.250 nan 0.000 0.447 271 Q N 0.096 119.873 119.800 -0.038 0.000 2.331 271 Q HA 0.133 4.468 4.340 -0.008 0.000 0.203 271 Q C 0.517 176.485 176.000 -0.054 0.000 0.944 271 Q CA 0.958 56.739 55.803 -0.038 0.000 0.892 271 Q CB 0.713 29.450 28.738 -0.002 0.000 0.983 271 Q HN 0.524 nan 8.270 nan 0.000 0.482 272 G N 1.311 110.120 108.800 0.015 0.000 2.697 272 G HA2 -0.006 3.949 3.960 -0.008 0.000 0.686 272 G HA3 -0.006 3.949 3.960 -0.008 0.000 0.686 272 G C -0.765 174.167 174.900 0.054 0.000 1.179 272 G CA -0.406 44.671 45.100 -0.038 0.000 0.765 272 G HN 0.226 nan 8.290 nan 0.000 0.649 273 F N -0.712 119.212 119.950 -0.043 0.000 2.779 273 F HA 0.943 5.466 4.527 -0.007 0.000 0.316 273 F C 0.739 176.504 175.800 -0.057 0.000 1.164 273 F CA -0.137 57.801 58.000 -0.104 0.000 0.924 273 F CB 1.047 39.914 39.000 -0.222 0.000 1.348 273 F HN 2.531 nan 8.300 nan 0.000 0.467 274 G N 1.277 110.208 108.800 0.218 0.000 2.582 274 G HA2 0.003 3.958 3.960 -0.008 0.000 0.222 274 G HA3 0.003 3.958 3.960 -0.008 0.000 0.222 274 G C -2.017 172.924 174.900 0.068 0.000 1.311 274 G CA -0.699 44.492 45.100 0.151 0.000 0.915 274 G HN 1.008 nan 8.290 nan 0.000 0.528 275 N N 0.199 118.950 118.700 0.085 0.000 2.407 275 N HA 0.412 5.147 4.740 -0.008 0.000 0.277 275 N C 1.319 176.788 175.510 -0.069 0.000 0.995 275 N CA -0.154 52.899 53.050 0.005 0.000 0.903 275 N CB 2.028 40.538 38.487 0.038 0.000 1.218 275 N HN 0.388 nan 8.380 nan 0.000 0.487 276 V N 0.879 120.613 119.914 -0.299 0.000 2.358 276 V HA 0.002 4.117 4.120 -0.008 0.000 0.246 276 V C 0.964 177.020 176.094 -0.064 0.000 1.047 276 V CA 1.611 63.582 62.300 -0.548 0.000 1.035 276 V CB -0.429 31.117 31.823 -0.462 0.000 0.658 276 V HN 0.844 nan 8.190 nan 0.000 0.452 277 A N -0.939 121.888 122.820 0.012 0.000 2.608 277 A HA 0.679 4.994 4.320 -0.008 0.000 0.292 277 A C -0.373 177.246 177.584 0.059 0.000 1.066 277 A CA 0.163 52.260 52.037 0.100 0.000 0.676 277 A CB 1.437 20.581 19.000 0.239 0.000 1.277 277 A HN 0.252 nan 8.150 nan 0.000 0.413 278 T N -1.149 113.440 114.554 0.059 0.000 2.901 278 T HA 0.640 4.985 4.350 -0.008 0.000 0.293 278 T C -0.337 174.372 174.700 0.016 0.000 1.084 278 T CA -0.869 61.248 62.100 0.027 0.000 1.008 278 T CB 0.933 69.809 68.868 0.014 0.000 1.170 278 T HN 0.593 nan 8.240 nan 0.000 0.509 279 N N 0.944 119.632 118.700 -0.020 0.000 2.458 279 N HA 0.219 4.954 4.740 -0.008 0.000 0.258 279 N C 0.373 175.832 175.510 -0.084 0.000 1.219 279 N CA -0.019 52.988 53.050 -0.071 0.000 0.902 279 N CB 0.317 38.757 38.487 -0.078 0.000 1.076 279 N HN 0.650 nan 8.380 nan 0.000 0.455 280 T N 1.101 115.557 114.554 -0.162 0.000 3.667 280 T HA -0.025 4.320 4.350 -0.008 0.000 0.240 280 T C -0.356 174.273 174.700 -0.119 0.000 0.919 280 T CA -0.121 61.897 62.100 -0.136 0.000 0.928 280 T CB -1.101 67.636 68.868 -0.219 0.000 1.151 280 T HN 0.587 nan 8.240 nan 0.000 0.644 281 D N 1.284 121.633 120.400 -0.086 0.000 3.845 281 D HA -0.154 4.481 4.640 -0.008 0.000 0.227 281 D C 1.156 177.411 176.300 -0.076 0.000 1.092 281 D CA 1.588 55.550 54.000 -0.063 0.000 1.148 281 D CB -1.222 39.556 40.800 -0.036 0.000 0.803 281 D HN 0.688 nan 8.370 nan 0.000 0.395 282 G N 2.315 111.067 108.800 -0.079 0.000 2.175 282 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.244 282 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.244 282 G C 0.333 175.170 174.900 -0.106 0.000 0.982 282 G CA 0.631 45.688 45.100 -0.073 0.000 0.641 282 G HN 0.612 nan 8.290 nan 0.000 0.527 283 K N 0.427 120.716 120.400 -0.184 0.000 2.166 283 K HA 0.399 4.714 4.320 -0.008 0.000 0.245 283 K C 1.162 177.615 176.600 -0.246 0.000 0.967 283 K CA -0.319 55.794 56.287 -0.290 0.000 0.863 283 K CB 0.960 33.063 32.500 -0.661 0.000 1.107 283 K HN 0.264 nan 8.250 nan 0.000 0.436 284 N N 0.337 118.931 118.700 -0.176 0.000 2.422 284 N HA -0.070 4.665 4.740 -0.008 0.000 0.181 284 N C 0.266 175.762 175.510 -0.023 0.000 1.080 284 N CA 0.413 53.426 53.050 -0.061 0.000 0.893 284 N CB -0.120 38.377 38.487 0.018 0.000 0.973 284 N HN 0.540 nan 8.380 nan 0.000 0.456 285 Y N -0.695 119.589 120.300 -0.027 0.000 2.567 285 Y HA 0.667 5.212 4.550 -0.008 0.000 0.333 285 Y C -0.516 175.372 175.900 -0.020 0.000 1.106 285 Y CA -1.930 56.146 58.100 -0.041 0.000 1.157 285 Y CB 0.663 39.081 38.460 -0.070 0.000 1.277 285 Y HN -0.160 nan 8.280 nan 0.000 0.490 286 c N 2.605 121.305 118.600 0.167 0.000 2.176 286 c HA 0.490 5.055 4.570 -0.008 0.000 0.329 286 c C 1.379 175.638 174.090 0.281 0.000 1.113 286 c CA -0.082 56.321 56.329 0.123 0.000 1.562 286 c CB -0.424 42.143 42.510 0.094 0.000 2.040 286 c HN 1.131 nan 8.230 nan 0.000 0.460 287 G N 2.480 111.462 108.800 0.303 0.000 3.189 287 G HA2 0.288 4.243 3.960 -0.008 0.000 0.225 287 G HA3 0.288 4.243 3.960 -0.008 0.000 0.225 287 G C 0.229 175.375 174.900 0.410 0.000 1.159 287 G CA 0.170 45.518 45.100 0.413 0.000 0.763 287 G HN 0.636 nan 8.290 nan 0.000 0.549 288 L N 1.531 122.928 121.223 0.289 0.000 2.346 288 L HA 0.446 4.781 4.340 -0.008 0.000 0.274 288 L C -2.224 174.649 176.870 0.004 0.000 1.007 288 L CA -2.333 52.587 54.840 0.133 0.000 0.818 288 L CB 2.953 45.041 42.059 0.048 0.000 1.284 288 L HN -0.109 nan 8.230 nan 0.000 0.424 289 P HA 0.249 nan 4.420 nan 0.000 0.279 289 P C -0.579 176.653 177.300 -0.114 0.000 1.252 289 P CA -0.175 62.638 63.100 -0.478 0.000 0.811 289 P CB 1.892 33.039 31.700 -0.921 0.000 1.035 290 G N 0.606 109.430 108.800 0.040 0.000 2.938 290 G HA2 0.372 4.327 3.960 -0.008 0.000 0.258 290 G HA3 0.372 4.327 3.960 -0.008 0.000 0.258 290 G C -0.933 174.079 174.900 0.187 0.000 1.356 290 G CA -0.632 44.521 45.100 0.089 0.000 1.052 290 G HN 0.464 nan 8.290 nan 0.000 0.550 291 E N -0.437 119.884 120.200 0.201 0.000 2.216 291 E HA 0.519 4.864 4.350 -0.008 0.000 0.279 291 E C -1.350 175.487 176.600 0.395 0.000 0.997 291 E CA -0.242 56.319 56.400 0.268 0.000 0.817 291 E CB 1.728 31.597 29.700 0.281 0.000 1.096 291 E HN 0.530 nan 8.360 nan 0.000 0.393 292 Y N -0.357 120.060 120.300 0.196 0.000 2.774 292 Y HA 0.394 4.939 4.550 -0.009 0.000 0.346 292 Y C -2.146 173.752 175.900 -0.003 0.000 1.222 292 Y CA -1.382 56.703 58.100 -0.025 0.000 1.088 292 Y CB 1.010 39.429 38.460 -0.069 0.000 1.354 292 Y HN 0.621 nan 8.280 nan 0.000 0.455 293 W N 5.438 126.419 121.300 -0.532 0.000 2.424 293 W HA 0.368 5.024 4.660 -0.007 0.000 0.318 293 W C -0.278 176.091 176.519 -0.249 0.000 1.016 293 W CA -1.027 55.996 57.345 -0.537 0.000 1.268 293 W CB 2.101 30.884 29.460 -1.129 0.000 1.297 293 W HN 0.914 nan 8.180 nan 0.000 0.428 294 L N 5.423 126.378 121.223 -0.445 0.000 2.043 294 L HA 0.076 4.411 4.340 -0.008 0.000 0.212 294 L C 0.847 177.470 176.870 -0.411 0.000 1.075 294 L CA 2.851 57.543 54.840 -0.247 0.000 0.752 294 L CB -0.713 41.221 42.059 -0.209 0.000 0.891 294 L HN 0.663 nan 8.230 nan 0.000 0.432 295 G N -1.692 106.702 108.800 -0.678 0.000 3.088 295 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.620 295 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.620 295 G C 0.078 174.731 174.900 -0.413 0.000 1.375 295 G CA -0.037 44.836 45.100 -0.378 0.000 1.016 295 G HN 0.269 nan 8.290 nan 0.000 0.590 296 N N 0.557 119.028 118.700 -0.383 0.000 2.061 296 N HA -0.181 4.555 4.740 -0.008 0.000 0.193 296 N C 1.584 176.820 175.510 -0.456 0.000 1.030 296 N CA 1.622 54.245 53.050 -0.711 0.000 0.856 296 N CB 0.009 37.424 38.487 -1.788 0.000 1.023 296 N HN 0.591 nan 8.380 nan 0.000 0.424 297 D N 0.836 121.085 120.400 -0.252 0.000 2.104 297 D HA -0.124 4.511 4.640 -0.008 0.000 0.194 297 D C 1.785 178.046 176.300 -0.065 0.000 0.994 297 D CA 1.216 55.209 54.000 -0.013 0.000 0.830 297 D CB -0.100 40.705 40.800 0.007 0.000 0.959 297 D HN 0.275 nan 8.370 nan 0.000 0.452 298 K N 0.187 120.488 120.400 -0.165 0.000 2.057 298 K HA -0.049 4.266 4.320 -0.008 0.000 0.207 298 K C 2.342 178.883 176.600 -0.098 0.000 1.049 298 K CA 0.662 56.852 56.287 -0.163 0.000 0.931 298 K CB -0.088 32.192 32.500 -0.367 0.000 0.714 298 K HN 0.165 nan 8.250 nan 0.000 0.440 299 I N 0.537 121.009 120.570 -0.163 0.000 2.286 299 I HA -0.277 3.888 4.170 -0.008 0.000 0.248 299 I C 2.609 178.676 176.117 -0.084 0.000 1.115 299 I CA 0.859 62.088 61.300 -0.119 0.000 1.392 299 I CB -0.236 37.670 38.000 -0.156 0.000 1.065 299 I HN 0.163 nan 8.210 nan 0.000 0.418 300 S N 0.197 115.868 115.700 -0.048 0.000 2.345 300 S HA -0.243 4.222 4.470 -0.008 0.000 0.220 300 S C 2.106 176.696 174.600 -0.017 0.000 1.031 300 S CA 1.396 59.593 58.200 -0.004 0.000 0.996 300 S CB -0.243 63.032 63.200 0.125 0.000 0.882 300 S HN 0.395 nan 8.310 nan 0.000 0.445 301 Q N 0.609 120.414 119.800 0.008 0.000 2.181 301 Q HA -0.084 4.251 4.340 -0.008 0.000 0.205 301 Q C 2.176 178.179 176.000 0.006 0.000 0.980 301 Q CA 1.381 57.194 55.803 0.017 0.000 0.862 301 Q CB -0.455 28.308 28.738 0.042 0.000 0.905 301 Q HN 0.613 nan 8.270 nan 0.000 0.429 302 L N 0.296 121.522 121.223 0.005 0.000 2.027 302 L HA -0.165 4.171 4.340 -0.008 0.000 0.206 302 L C 2.657 179.504 176.870 -0.038 0.000 1.074 302 L CA 1.840 56.682 54.840 0.005 0.000 0.745 302 L CB -0.783 41.296 42.059 0.033 0.000 0.898 302 L HN 0.331 nan 8.230 nan 0.000 0.433 303 T N -2.955 111.542 114.554 -0.096 0.000 2.962 303 T HA -0.167 4.178 4.350 -0.008 0.000 0.270 303 T C 1.820 176.450 174.700 -0.116 0.000 1.088 303 T CA 0.712 62.717 62.100 -0.158 0.000 1.127 303 T CB -0.243 68.396 68.868 -0.381 0.000 0.883 303 T HN 0.252 nan 8.240 nan 0.000 0.493 304 R N -0.195 120.257 120.500 -0.080 0.000 2.310 304 R HA 0.404 4.739 4.340 -0.008 0.000 0.202 304 R C 2.109 178.389 176.300 -0.033 0.000 0.933 304 R CA 0.056 56.125 56.100 -0.052 0.000 1.054 304 R CB -0.223 30.057 30.300 -0.032 0.000 0.985 304 R HN 0.421 nan 8.270 nan 0.000 0.489 305 M N -0.552 119.029 119.600 -0.031 0.000 2.349 305 M HA 0.064 4.539 4.480 -0.008 0.000 0.266 305 M C 0.822 177.108 176.300 -0.025 0.000 1.076 305 M CA 0.867 56.154 55.300 -0.022 0.000 1.126 305 M CB 0.479 33.067 32.600 -0.021 0.000 1.392 305 M HN 0.259 nan 8.290 nan 0.000 0.440 306 G N -0.329 108.451 108.800 -0.034 0.000 2.328 306 G HA2 0.249 4.204 3.960 -0.008 0.000 0.295 306 G HA3 0.249 4.204 3.960 -0.008 0.000 0.295 306 G C -3.063 171.818 174.900 -0.033 0.000 1.413 306 G CA -1.076 44.006 45.100 -0.030 0.000 0.817 306 G HN -0.127 nan 8.290 nan 0.000 0.546 307 P HA 0.219 nan 4.420 nan 0.000 0.260 307 P C -0.376 176.933 177.300 0.016 0.000 1.172 307 P CA 0.682 63.787 63.100 0.008 0.000 0.760 307 P CB 0.540 32.290 31.700 0.083 0.000 0.773 308 T N 2.659 117.225 114.554 0.021 0.000 2.861 308 T HA 0.371 4.717 4.350 -0.008 0.000 0.287 308 T C -0.036 174.767 174.700 0.171 0.000 1.003 308 T CA -0.718 61.427 62.100 0.075 0.000 0.977 308 T CB 1.696 70.593 68.868 0.049 0.000 0.996 308 T HN 0.459 nan 8.240 nan 0.000 0.448 309 E N 2.171 122.529 120.200 0.264 0.000 2.222 309 E HA 0.750 5.095 4.350 -0.008 0.000 0.267 309 E C -1.247 175.617 176.600 0.440 0.000 0.963 309 E CA -1.112 55.511 56.400 0.373 0.000 0.837 309 E CB 1.600 31.635 29.700 0.557 0.000 1.183 309 E HN 0.346 nan 8.360 nan 0.000 0.403 310 L N 2.186 123.632 121.223 0.373 0.000 2.386 310 L HA 0.476 4.811 4.340 -0.008 0.000 0.271 310 L C -1.902 174.938 176.870 -0.050 0.000 0.993 310 L CA -0.975 53.973 54.840 0.181 0.000 0.819 310 L CB 1.871 43.835 42.059 -0.158 0.000 1.294 310 L HN 0.663 nan 8.230 nan 0.000 0.414 311 L N 6.275 127.343 121.223 -0.259 0.000 2.343 311 L HA 0.635 4.970 4.340 -0.008 0.000 0.278 311 L C -1.304 175.318 176.870 -0.415 0.000 0.996 311 L CA -0.102 54.339 54.840 -0.666 0.000 0.831 311 L CB 1.159 42.418 42.059 -1.334 0.000 1.232 311 L HN 0.581 nan 8.230 nan 0.000 0.413 312 I N 4.624 124.999 120.570 -0.325 0.000 2.354 312 I HA 0.414 4.579 4.170 -0.008 0.000 0.292 312 I C -0.268 175.618 176.117 -0.385 0.000 0.989 312 I CA -0.426 60.712 61.300 -0.270 0.000 1.188 312 I CB 1.510 39.405 38.000 -0.176 0.000 1.342 312 I HN 0.614 nan 8.210 nan 0.000 0.457 313 E N 7.689 127.680 120.200 -0.348 0.000 2.256 313 E HA 0.718 5.063 4.350 -0.008 0.000 0.267 313 E C -0.897 175.512 176.600 -0.319 0.000 0.892 313 E CA -0.878 55.308 56.400 -0.356 0.000 0.775 313 E CB 2.773 32.289 29.700 -0.307 0.000 1.207 313 E HN 0.517 nan 8.360 nan 0.000 0.420 314 M N -0.070 119.325 119.600 -0.342 0.000 2.622 314 M HA 0.630 5.105 4.480 -0.008 0.000 0.276 314 M C -1.456 174.745 176.300 -0.165 0.000 1.265 314 M CA -0.839 54.322 55.300 -0.233 0.000 0.850 314 M CB 2.809 35.272 32.600 -0.229 0.000 1.720 314 M HN 0.444 nan 8.290 nan 0.000 0.465 315 E N 1.507 121.701 120.200 -0.010 0.000 2.335 315 E HA 0.339 4.684 4.350 -0.008 0.000 0.280 315 E C -1.990 174.693 176.600 0.138 0.000 0.918 315 E CA -0.574 55.866 56.400 0.065 0.000 0.765 315 E CB 2.363 32.026 29.700 -0.061 0.000 1.218 315 E HN 0.829 nan 8.360 nan 0.000 0.425 316 D N 1.514 122.081 120.400 0.279 0.000 2.423 316 D HA 0.108 4.743 4.640 -0.008 0.000 0.255 316 D C 0.328 176.685 176.300 0.095 0.000 1.174 316 D CA -0.424 53.739 54.000 0.272 0.000 1.008 316 D CB 0.342 41.259 40.800 0.195 0.000 1.101 316 D HN 0.495 nan 8.370 nan 0.000 0.516 317 W N -0.555 120.822 121.300 0.129 0.000 2.982 317 W HA 0.130 4.786 4.660 -0.007 0.000 0.239 317 W C 1.295 177.836 176.519 0.036 0.000 1.303 317 W CA 0.100 57.444 57.345 -0.001 0.000 1.448 317 W CB -0.187 29.206 29.460 -0.112 0.000 1.133 317 W HN 0.357 nan 8.180 nan 0.000 0.698 318 K N -0.935 119.598 120.400 0.221 0.000 2.360 318 K HA 0.316 4.631 4.320 -0.008 0.000 0.196 318 K C 1.524 178.183 176.600 0.098 0.000 1.049 318 K CA 0.606 56.982 56.287 0.148 0.000 1.049 318 K CB 0.832 33.406 32.500 0.124 0.000 0.881 318 K HN 0.019 nan 8.250 nan 0.000 0.542 319 G N 1.768 110.618 108.800 0.083 0.000 2.163 319 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.213 319 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.213 319 G C -0.586 174.360 174.900 0.078 0.000 0.991 319 G CA -0.401 44.731 45.100 0.053 0.000 0.653 319 G HN 0.188 nan 8.290 nan 0.000 0.518 320 D N 1.134 121.621 120.400 0.145 0.000 2.345 320 D HA 0.496 5.131 4.640 -0.008 0.000 0.247 320 D C 0.521 176.955 176.300 0.224 0.000 1.108 320 D CA 0.457 54.583 54.000 0.210 0.000 0.894 320 D CB 1.051 42.046 40.800 0.326 0.000 1.203 320 D HN 0.413 nan 8.370 nan 0.000 0.430 321 K N 0.315 120.741 120.400 0.043 0.000 2.328 321 K HA 0.692 5.007 4.320 -0.008 0.000 0.246 321 K C -0.701 175.655 176.600 -0.406 0.000 0.955 321 K CA -1.040 55.147 56.287 -0.166 0.000 0.817 321 K CB 2.584 34.998 32.500 -0.143 0.000 1.208 321 K HN 0.262 nan 8.250 nan 0.000 0.432 322 V N -1.748 117.767 119.914 -0.666 0.000 3.120 322 V HA 0.642 4.757 4.120 -0.008 0.000 0.303 322 V C -1.697 174.030 176.094 -0.611 0.000 1.238 322 V CA -1.160 60.693 62.300 -0.746 0.000 1.008 322 V CB 1.805 32.836 31.823 -1.321 0.000 1.064 322 V HN 0.886 nan 8.190 nan 0.000 0.434 323 K N 2.181 122.300 120.400 -0.469 0.000 2.426 323 K HA 0.972 5.287 4.320 -0.008 0.000 0.251 323 K C -0.800 175.595 176.600 -0.342 0.000 0.941 323 K CA -0.537 55.501 56.287 -0.416 0.000 0.808 323 K CB 2.678 34.981 32.500 -0.329 0.000 1.265 323 K HN 1.438 nan 8.250 nan 0.000 0.432 324 A N 2.390 125.009 122.820 -0.335 0.000 2.323 324 A HA 0.327 4.642 4.320 -0.008 0.000 0.305 324 A C -1.454 175.965 177.584 -0.275 0.000 1.275 324 A CA -0.662 51.282 52.037 -0.155 0.000 0.804 324 A CB 0.371 19.393 19.000 0.037 0.000 1.152 324 A HN 0.722 nan 8.150 nan 0.000 0.487 325 H N 1.827 120.600 119.070 -0.495 0.000 2.467 325 H HA 0.511 5.062 4.556 -0.008 0.000 0.326 325 H C -1.720 173.303 175.328 -0.509 0.000 1.094 325 H CA -0.138 55.680 56.048 -0.383 0.000 1.253 325 H CB 0.891 30.478 29.762 -0.291 0.000 1.439 325 H HN 0.584 nan 8.280 nan 0.000 0.479 326 Y N 2.201 122.673 120.300 0.287 0.000 2.338 326 Y HA 0.215 4.760 4.550 -0.008 0.000 0.328 326 Y C 1.367 177.400 175.900 0.221 0.000 0.965 326 Y CA -0.478 57.748 58.100 0.209 0.000 1.208 326 Y CB 2.051 40.577 38.460 0.110 0.000 1.132 326 Y HN 0.845 nan 8.280 nan 0.000 0.469 327 G N 2.095 111.015 108.800 0.199 0.000 2.470 327 G HA2 0.107 4.062 3.960 -0.008 0.000 0.220 327 G HA3 0.107 4.062 3.960 -0.008 0.000 0.220 327 G C 0.601 175.351 174.900 -0.251 0.000 1.121 327 G CA 0.723 45.792 45.100 -0.051 0.000 0.766 327 G HN 0.808 nan 8.290 nan 0.000 0.553 328 G N -0.970 107.807 108.800 -0.038 0.000 2.643 328 G HA2 0.516 4.471 3.960 -0.008 0.000 0.305 328 G HA3 0.516 4.471 3.960 -0.008 0.000 0.305 328 G C -1.977 173.019 174.900 0.160 0.000 1.387 328 G CA -0.665 44.411 45.100 -0.039 0.000 0.982 328 G HN 0.147 nan 8.290 nan 0.000 0.501 329 F N 2.489 122.408 119.950 -0.052 0.000 2.605 329 F HA 0.719 5.241 4.527 -0.008 0.000 0.320 329 F C -0.453 175.299 175.800 -0.080 0.000 1.159 329 F CA -0.919 57.038 58.000 -0.072 0.000 0.999 329 F CB 2.071 41.060 39.000 -0.020 0.000 1.258 329 F HN 0.698 nan 8.300 nan 0.000 0.464 330 T N 2.600 116.877 114.554 -0.461 0.000 2.909 330 T HA 0.829 5.174 4.350 -0.008 0.000 0.299 330 T C -1.803 172.554 174.700 -0.573 0.000 1.073 330 T CA -0.855 60.935 62.100 -0.515 0.000 0.999 330 T CB 1.673 70.407 68.868 -0.224 0.000 1.098 330 T HN 0.508 nan 8.240 nan 0.000 0.477 331 V N 2.998 122.652 119.914 -0.433 0.000 2.524 331 V HA 0.411 4.526 4.120 -0.008 0.000 0.297 331 V C -0.483 175.607 176.094 -0.007 0.000 1.035 331 V CA -0.915 61.273 62.300 -0.187 0.000 0.867 331 V CB 1.760 33.512 31.823 -0.118 0.000 1.004 331 V HN 0.909 nan 8.190 nan 0.000 0.426 332 Q N 2.615 122.462 119.800 0.078 0.000 2.471 332 Q HA 0.278 4.613 4.340 -0.008 0.000 0.223 332 Q C 0.367 176.469 176.000 0.171 0.000 1.045 332 Q CA -0.258 55.603 55.803 0.096 0.000 0.956 332 Q CB 0.687 29.480 28.738 0.093 0.000 1.249 332 Q HN 0.939 nan 8.270 nan 0.000 0.549 333 N N -0.605 118.152 118.700 0.095 0.000 2.262 333 N HA -0.094 4.641 4.740 -0.008 0.000 0.260 333 N C 0.758 176.124 175.510 -0.241 0.000 1.305 333 N CA -0.037 53.051 53.050 0.063 0.000 0.913 333 N CB 0.271 38.784 38.487 0.042 0.000 1.116 333 N HN 0.622 nan 8.380 nan 0.000 0.512 334 E N -1.096 118.896 120.200 -0.347 0.000 2.077 334 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 334 E C 1.771 178.233 176.600 -0.230 0.000 0.989 334 E CA 1.210 57.259 56.400 -0.585 0.000 0.800 334 E CB -0.367 29.253 29.700 -0.134 0.000 0.746 334 E HN 0.663 nan 8.360 nan 0.000 0.452 335 A N 0.968 123.727 122.820 -0.102 0.000 2.076 335 A HA -0.150 4.165 4.320 -0.008 0.000 0.220 335 A C 1.501 179.056 177.584 -0.048 0.000 1.160 335 A CA 1.188 53.192 52.037 -0.055 0.000 0.653 335 A CB -0.196 18.790 19.000 -0.024 0.000 0.801 335 A HN 0.213 nan 8.150 nan 0.000 0.455 336 N N -0.538 118.144 118.700 -0.031 0.000 2.328 336 N HA 0.135 4.870 4.740 -0.008 0.000 0.247 336 N C -0.667 174.943 175.510 0.166 0.000 1.165 336 N CA -0.022 53.070 53.050 0.071 0.000 0.873 336 N CB 0.475 39.031 38.487 0.116 0.000 1.125 336 N HN 0.326 nan 8.380 nan 0.000 0.513 337 K N 0.327 120.752 120.400 0.043 0.000 3.071 337 K HA -0.238 4.077 4.320 -0.008 0.000 0.262 337 K C -0.812 176.089 176.600 0.502 0.000 0.977 337 K CA 0.270 56.703 56.287 0.243 0.000 0.721 337 K CB -2.000 30.581 32.500 0.134 0.000 1.293 337 K HN 0.286 nan 8.250 nan 0.000 0.475 338 Y N -1.985 118.572 120.300 0.428 0.000 3.225 338 Y HA -0.341 4.204 4.550 -0.008 0.000 0.211 338 Y C 0.943 177.169 175.900 0.544 0.000 1.223 338 Y CA 1.273 59.609 58.100 0.393 0.000 1.284 338 Y CB -2.133 36.493 38.460 0.276 0.000 1.367 338 Y HN 0.529 nan 8.280 nan 0.000 0.566 339 Q N 0.806 120.914 119.800 0.513 0.000 2.304 339 Q HA 0.222 4.557 4.340 -0.008 0.000 0.301 339 Q C 0.263 176.299 176.000 0.060 0.000 1.063 339 Q CA 0.119 56.107 55.803 0.307 0.000 0.947 339 Q CB 0.472 29.313 28.738 0.171 0.000 1.201 339 Q HN 0.611 nan 8.270 nan 0.000 0.389 340 I N 2.173 122.609 120.570 -0.224 0.000 2.498 340 I HA 0.438 4.603 4.170 -0.008 0.000 0.301 340 I C -1.012 174.908 176.117 -0.328 0.000 0.984 340 I CA -0.232 60.750 61.300 -0.529 0.000 1.204 340 I CB 1.750 38.934 38.000 -1.360 0.000 1.362 340 I HN 0.604 nan 8.210 nan 0.000 0.471 341 S N 6.416 121.968 115.700 -0.246 0.000 2.566 341 S HA 0.707 5.172 4.470 -0.008 0.000 0.273 341 S C -1.257 173.304 174.600 -0.064 0.000 1.157 341 S CA -0.482 57.629 58.200 -0.149 0.000 0.938 341 S CB 1.260 64.391 63.200 -0.114 0.000 1.087 341 S HN 0.663 nan 8.310 nan 0.000 0.474 342 V N 2.124 121.990 119.914 -0.081 0.000 3.114 342 V HA 0.966 5.081 4.120 -0.008 0.000 0.308 342 V C -0.974 175.133 176.094 0.021 0.000 1.168 342 V CA -0.996 61.276 62.300 -0.046 0.000 1.015 342 V CB 1.529 33.141 31.823 -0.351 0.000 1.050 342 V HN 1.109 nan 8.190 nan 0.000 0.433 343 N N -0.439 118.343 118.700 0.136 0.000 3.261 343 N HA 0.450 5.185 4.740 -0.008 0.000 0.248 343 N C -1.176 174.463 175.510 0.215 0.000 1.498 343 N CA -0.751 52.395 53.050 0.161 0.000 0.884 343 N CB 0.927 39.448 38.487 0.058 0.000 1.428 343 N HN 0.833 nan 8.380 nan 0.000 0.517 344 K N -1.082 119.410 120.400 0.154 0.000 3.619 344 K HA -0.270 4.045 4.320 -0.008 0.000 0.275 344 K C -1.339 175.336 176.600 0.126 0.000 0.993 344 K CA 0.363 56.709 56.287 0.099 0.000 0.787 344 K CB -1.672 30.823 32.500 -0.008 0.000 1.431 344 K HN 0.537 nan 8.250 nan 0.000 0.451 345 Y N 2.026 122.354 120.300 0.047 0.000 2.298 345 Y HA 0.420 4.965 4.550 -0.008 0.000 0.329 345 Y C 0.414 176.251 175.900 -0.104 0.000 1.293 345 Y CA -0.064 57.966 58.100 -0.117 0.000 1.388 345 Y CB 0.864 39.277 38.460 -0.078 0.000 1.309 345 Y HN 0.399 nan 8.280 nan 0.000 0.544 346 R N 2.329 121.875 120.500 -1.589 0.000 2.833 346 R HA 0.624 4.960 4.340 -0.008 0.000 0.259 346 R C -1.213 174.410 176.300 -1.128 0.000 1.047 346 R CA -0.303 55.117 56.100 -1.132 0.000 0.916 346 R CB 0.708 30.724 30.300 -0.473 0.000 1.259 346 R HN 1.321 nan 8.270 nan 0.000 0.482 347 G N 0.071 108.492 108.800 -0.632 0.000 2.339 347 G HA2 0.190 4.145 3.960 -0.008 0.000 0.275 347 G HA3 0.190 4.145 3.960 -0.008 0.000 0.275 347 G C -0.162 174.657 174.900 -0.135 0.000 1.323 347 G CA -0.131 44.767 45.100 -0.337 0.000 0.927 347 G HN 1.132 nan 8.290 nan 0.000 0.486 348 T N -2.795 111.685 114.554 -0.124 0.000 3.058 348 T HA 0.590 4.935 4.350 -0.008 0.000 0.278 348 T C 1.580 176.192 174.700 -0.146 0.000 0.974 348 T CA 1.337 63.376 62.100 -0.102 0.000 0.893 348 T CB 1.005 69.778 68.868 -0.160 0.000 1.138 348 T HN 1.698 nan 8.240 nan 0.000 0.529 349 A N 1.198 123.942 122.820 -0.128 0.000 2.267 349 A HA 0.720 5.035 4.320 -0.008 0.000 0.213 349 A C 1.362 179.137 177.584 0.319 0.000 1.192 349 A CA 0.206 52.147 52.037 -0.159 0.000 0.851 349 A CB -0.609 18.083 19.000 -0.513 0.000 0.881 349 A HN 1.494 nan 8.150 nan 0.000 0.494 350 G N 0.002 109.012 108.800 0.350 0.000 3.019 350 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.686 350 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.686 350 G C -0.328 174.624 174.900 0.086 0.000 1.056 350 G CA -0.148 45.102 45.100 0.250 0.000 0.774 350 G HN 0.661 nan 8.290 nan 0.000 0.583 351 N N 1.571 119.924 118.700 -0.579 0.000 2.744 351 N HA 0.334 5.069 4.740 -0.008 0.000 0.290 351 N C 1.661 177.068 175.510 -0.171 0.000 1.206 351 N CA 0.448 53.051 53.050 -0.744 0.000 1.119 351 N CB -0.083 37.742 38.487 -1.103 0.000 1.449 351 N HN 0.902 nan 8.380 nan 0.000 0.514 352 A N 3.583 126.371 122.820 -0.053 0.000 2.016 352 A HA -0.020 4.295 4.320 -0.008 0.000 0.217 352 A C 1.998 179.546 177.584 -0.061 0.000 1.162 352 A CA 0.512 52.404 52.037 -0.241 0.000 0.662 352 A CB -0.062 18.424 19.000 -0.856 0.000 0.812 352 A HN 0.651 nan 8.150 nan 0.000 0.450 353 L N -1.287 119.994 121.223 0.097 0.000 2.109 353 L HA -0.122 4.213 4.340 -0.008 0.000 0.207 353 L C 2.741 179.628 176.870 0.030 0.000 1.086 353 L CA 1.235 56.156 54.840 0.135 0.000 0.760 353 L CB -0.416 41.602 42.059 -0.068 0.000 0.910 353 L HN 0.430 nan 8.230 nan 0.000 0.437 354 M N -1.097 118.526 119.600 0.038 0.000 2.398 354 M HA -0.040 4.435 4.480 -0.008 0.000 0.261 354 M C 1.338 177.619 176.300 -0.032 0.000 1.125 354 M CA 1.140 56.445 55.300 0.008 0.000 1.183 354 M CB -0.226 32.420 32.600 0.076 0.000 1.322 354 M HN 0.081 nan 8.290 nan 0.000 0.467 355 D N 0.227 120.598 120.400 -0.049 0.000 2.333 355 D HA 0.212 4.847 4.640 -0.008 0.000 0.208 355 D C 1.082 177.332 176.300 -0.083 0.000 0.984 355 D CA 0.867 54.829 54.000 -0.063 0.000 0.873 355 D CB 0.289 41.050 40.800 -0.066 0.000 0.935 355 D HN 0.446 nan 8.370 nan 0.000 0.521 356 G N 0.825 109.561 108.800 -0.106 0.000 2.728 356 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.294 356 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.294 356 G C -0.042 174.786 174.900 -0.119 0.000 1.342 356 G CA -0.473 44.546 45.100 -0.134 0.000 0.866 356 G HN 0.448 nan 8.290 nan 0.000 0.534 357 A N -0.088 122.659 122.820 -0.121 0.000 2.540 357 A HA 0.516 4.831 4.320 -0.008 0.000 0.264 357 A C 1.714 179.260 177.584 -0.064 0.000 1.080 357 A CA 1.650 53.629 52.037 -0.097 0.000 0.776 357 A CB 0.221 19.158 19.000 -0.105 0.000 1.011 357 A HN 2.271 nan 8.150 nan 0.000 0.514 358 S N 1.606 117.283 115.700 -0.038 0.000 2.595 358 S HA -0.081 4.384 4.470 -0.008 0.000 0.235 358 S C 1.347 175.942 174.600 -0.008 0.000 0.974 358 S CA 1.221 59.413 58.200 -0.014 0.000 0.942 358 S CB -0.355 62.855 63.200 0.017 0.000 0.766 358 S HN 0.856 nan 8.310 nan 0.000 0.536 359 Q N 0.556 120.345 119.800 -0.019 0.000 2.165 359 Q HA 0.410 4.746 4.340 -0.008 0.000 0.245 359 Q C -0.319 175.665 176.000 -0.027 0.000 0.841 359 Q CA -0.300 55.495 55.803 -0.014 0.000 1.078 359 Q CB 0.141 28.875 28.738 -0.007 0.000 1.169 359 Q HN 0.413 nan 8.270 nan 0.000 0.475 360 L N 0.497 121.698 121.223 -0.037 0.000 2.327 360 L HA 0.674 5.009 4.340 -0.008 0.000 0.258 360 L C -0.632 176.215 176.870 -0.038 0.000 1.024 360 L CA -1.330 53.483 54.840 -0.045 0.000 0.825 360 L CB 2.279 44.298 42.059 -0.066 0.000 1.386 360 L HN 0.151 nan 8.230 nan 0.000 0.417 361 M N 0.205 119.783 119.600 -0.037 0.000 2.530 361 M HA 0.458 4.934 4.480 -0.008 0.000 0.307 361 M C 0.663 176.943 176.300 -0.033 0.000 1.161 361 M CA -0.356 54.926 55.300 -0.030 0.000 0.903 361 M CB 1.206 33.792 32.600 -0.023 0.000 1.711 361 M HN 0.812 nan 8.290 nan 0.000 0.451 362 G N 1.908 110.690 108.800 -0.029 0.000 2.684 362 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.332 362 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.332 362 G C 0.882 175.761 174.900 -0.035 0.000 1.306 362 G CA 1.134 46.218 45.100 -0.028 0.000 1.002 362 G HN 0.889 nan 8.290 nan 0.000 0.545 363 E N -0.023 120.158 120.200 -0.031 0.000 2.136 363 E HA -0.263 4.082 4.350 -0.008 0.000 0.202 363 E C 2.410 178.979 176.600 -0.052 0.000 1.019 363 E CA 1.736 58.114 56.400 -0.035 0.000 0.819 363 E CB -0.204 29.480 29.700 -0.027 0.000 0.739 363 E HN 0.477 nan 8.360 nan 0.000 0.458 364 N N 0.295 118.961 118.700 -0.056 0.000 2.166 364 N HA -0.190 4.545 4.740 -0.008 0.000 0.186 364 N C 1.855 177.311 175.510 -0.089 0.000 1.019 364 N CA 1.075 54.079 53.050 -0.076 0.000 0.856 364 N CB -0.418 38.027 38.487 -0.069 0.000 0.993 364 N HN 0.247 nan 8.380 nan 0.000 0.426 365 R N 0.566 121.021 120.500 -0.075 0.000 2.073 365 R HA -0.005 4.330 4.340 -0.008 0.000 0.229 365 R C 1.597 177.841 176.300 -0.093 0.000 1.120 365 R CA 1.292 57.342 56.100 -0.083 0.000 0.967 365 R CB -0.339 29.922 30.300 -0.064 0.000 0.862 365 R HN 0.039 nan 8.270 nan 0.000 0.436 366 T N 2.294 116.802 114.554 -0.076 0.000 2.788 366 T HA -0.152 4.193 4.350 -0.008 0.000 0.268 366 T C 1.665 176.312 174.700 -0.089 0.000 1.044 366 T CA 1.818 63.874 62.100 -0.074 0.000 1.139 366 T CB -0.169 68.669 68.868 -0.051 0.000 0.867 366 T HN 0.486 nan 8.240 nan 0.000 0.454 367 M N 1.390 120.934 119.600 -0.093 0.000 2.686 367 M HA 0.095 4.570 4.480 -0.008 0.000 0.246 367 M C 1.547 177.764 176.300 -0.140 0.000 1.096 367 M CA 1.105 56.345 55.300 -0.101 0.000 1.076 367 M CB -0.621 31.915 32.600 -0.107 0.000 1.504 367 M HN 0.119 nan 8.290 nan 0.000 0.524 368 T N -1.963 112.487 114.554 -0.173 0.000 3.134 368 T HA 0.430 4.775 4.350 -0.008 0.000 0.260 368 T C 0.372 174.836 174.700 -0.392 0.000 1.027 368 T CA -0.493 61.462 62.100 -0.241 0.000 0.913 368 T CB -0.269 68.475 68.868 -0.208 0.000 1.046 368 T HN 0.383 nan 8.240 nan 0.000 0.553 369 I N 2.439 122.831 120.570 -0.296 0.000 2.441 369 I HA 0.250 4.415 4.170 -0.008 0.000 0.287 369 I C 1.434 177.349 176.117 -0.336 0.000 1.049 369 I CA -0.763 60.365 61.300 -0.287 0.000 1.381 369 I CB 0.923 38.837 38.000 -0.143 0.000 1.409 369 I HN 0.245 nan 8.210 nan 0.000 0.523 370 H N 3.254 122.325 119.070 0.002 0.000 2.451 370 H HA 0.036 4.587 4.556 -0.008 0.000 0.294 370 H C 0.695 175.961 175.328 -0.104 0.000 1.028 370 H CA 0.116 56.164 56.048 0.000 0.000 1.349 370 H CB -0.087 29.704 29.762 0.048 0.000 1.444 370 H HN 0.527 nan 8.280 nan 0.000 0.538 371 N N 0.882 119.558 118.700 -0.041 0.000 2.223 371 N HA -0.058 4.677 4.740 -0.008 0.000 0.271 371 N C 1.243 176.678 175.510 -0.125 0.000 1.315 371 N CA 1.474 54.454 53.050 -0.117 0.000 0.835 371 N CB 0.103 38.535 38.487 -0.092 0.000 1.066 371 N HN 0.609 nan 8.380 nan 0.000 0.486 372 G N 2.557 111.253 108.800 -0.174 0.000 2.195 372 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.246 372 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.246 372 G C 0.171 174.900 174.900 -0.285 0.000 0.984 372 G CA 0.285 45.265 45.100 -0.201 0.000 0.633 372 G HN 0.536 nan 8.290 nan 0.000 0.525 373 M N 0.252 119.742 119.600 -0.184 0.000 2.228 373 M HA 0.606 5.081 4.480 -0.008 0.000 0.326 373 M C 0.665 176.952 176.300 -0.022 0.000 1.122 373 M CA -0.611 54.623 55.300 -0.110 0.000 1.161 373 M CB -0.215 32.459 32.600 0.122 0.000 1.437 373 M HN 0.010 nan 8.290 nan 0.000 0.465 374 F N 0.290 120.428 119.950 0.314 0.000 2.380 374 F HA 0.397 4.919 4.527 -0.008 0.000 0.321 374 F C 0.101 176.200 175.800 0.498 0.000 1.103 374 F CA -0.559 57.688 58.000 0.411 0.000 1.067 374 F CB 0.361 39.533 39.000 0.287 0.000 1.265 374 F HN 0.317 nan 8.300 nan 0.000 0.517 375 F N 0.781 121.083 119.950 0.585 0.000 2.396 375 F HA 0.504 5.026 4.527 -0.008 0.000 0.343 375 F C -0.085 175.924 175.800 0.348 0.000 1.104 375 F CA -0.022 58.067 58.000 0.148 0.000 1.161 375 F CB 0.632 39.619 39.000 -0.021 0.000 1.146 375 F HN 0.264 nan 8.300 nan 0.000 0.522 376 S N 2.497 118.066 115.700 -0.218 0.000 2.536 376 S HA 0.666 5.131 4.470 -0.008 0.000 0.287 376 S C -0.655 173.917 174.600 -0.047 0.000 1.101 376 S CA -0.759 57.512 58.200 0.118 0.000 0.950 376 S CB 1.861 65.195 63.200 0.224 0.000 1.056 376 S HN 0.763 nan 8.310 nan 0.000 0.481 377 T N -0.663 114.024 114.554 0.222 0.000 2.916 377 T HA 0.453 4.798 4.350 -0.008 0.000 0.292 377 T C 0.696 175.497 174.700 0.169 0.000 1.064 377 T CA -0.861 61.328 62.100 0.148 0.000 1.011 377 T CB 0.545 69.555 68.868 0.237 0.000 1.152 377 T HN 0.641 nan 8.240 nan 0.000 0.510 378 Y N 0.777 121.177 120.300 0.167 0.000 2.556 378 Y HA 0.013 4.559 4.550 -0.006 0.000 0.290 378 Y C 1.207 177.172 175.900 0.108 0.000 1.149 378 Y CA 1.287 59.462 58.100 0.125 0.000 1.329 378 Y CB -0.729 37.800 38.460 0.115 0.000 0.975 378 Y HN 0.673 nan 8.280 nan 0.000 0.561 379 D N -0.358 119.971 120.400 -0.119 0.000 2.402 379 D HA 0.162 4.797 4.640 -0.008 0.000 0.216 379 D C -0.138 176.156 176.300 -0.010 0.000 1.128 379 D CA -0.193 53.784 54.000 -0.039 0.000 0.833 379 D CB 0.030 40.734 40.800 -0.160 0.000 0.971 379 D HN 0.249 nan 8.370 nan 0.000 0.503 380 R N 1.019 121.537 120.500 0.030 0.000 2.810 380 R HA 0.205 4.540 4.340 -0.008 0.000 0.280 380 R C -2.008 174.305 176.300 0.020 0.000 1.517 380 R CA -0.421 55.648 56.100 -0.053 0.000 1.063 380 R CB 0.510 30.701 30.300 -0.183 0.000 1.275 380 R HN -0.164 nan 8.270 nan 0.000 0.464 381 D N 1.887 122.286 120.400 -0.002 0.000 2.339 381 D HA 0.223 4.858 4.640 -0.008 0.000 0.241 381 D C -0.480 175.841 176.300 0.036 0.000 1.183 381 D CA 0.107 54.136 54.000 0.047 0.000 0.859 381 D CB 0.763 41.577 40.800 0.024 0.000 1.067 381 D HN 0.441 nan 8.370 nan 0.000 0.484 382 N N 3.207 121.981 118.700 0.124 0.000 2.387 382 N HA 0.083 4.818 4.740 -0.008 0.000 0.259 382 N C -0.969 174.726 175.510 0.309 0.000 1.369 382 N CA -0.387 52.757 53.050 0.156 0.000 0.867 382 N CB 0.494 39.076 38.487 0.158 0.000 1.341 382 N HN 0.547 nan 8.380 nan 0.000 0.495 383 D N -1.204 119.361 120.400 0.275 0.000 2.383 383 D HA 0.313 4.948 4.640 -0.008 0.000 0.248 383 D C 1.089 177.569 176.300 0.301 0.000 1.170 383 D CA -0.561 53.633 54.000 0.323 0.000 0.977 383 D CB 0.615 41.621 40.800 0.344 0.000 1.120 383 D HN -0.027 nan 8.370 nan 0.000 0.481 384 G N -0.235 108.736 108.800 0.286 0.000 3.741 384 G HA2 0.268 4.223 3.960 -0.008 0.000 0.263 384 G HA3 0.268 4.223 3.960 -0.008 0.000 0.263 384 G C -1.417 173.656 174.900 0.288 0.000 1.175 384 G CA -0.711 44.530 45.100 0.236 0.000 1.642 384 G HN 0.378 nan 8.290 nan 0.000 0.644 385 W N 2.109 123.451 121.300 0.070 0.000 2.802 385 W HA 0.544 5.198 4.660 -0.009 0.000 0.331 385 W C -1.433 175.107 176.519 0.034 0.000 1.021 385 W CA -2.044 55.326 57.345 0.041 0.000 1.259 385 W CB 0.651 30.130 29.460 0.030 0.000 1.323 385 W HN -0.042 nan 8.180 nan 0.000 0.432 386 L N 7.222 128.542 121.223 0.162 0.000 2.265 386 L HA 0.704 5.040 4.340 -0.008 0.000 0.288 386 L C 0.734 177.498 176.870 -0.177 0.000 1.058 386 L CA -0.149 54.680 54.840 -0.019 0.000 0.809 386 L CB 0.870 42.955 42.059 0.042 0.000 1.179 386 L HN 0.474 nan 8.230 nan 0.000 0.429 387 T N -1.959 112.430 114.554 -0.275 0.000 2.792 387 T HA 0.328 4.673 4.350 -0.008 0.000 0.303 387 T C 0.217 174.790 174.700 -0.212 0.000 1.310 387 T CA -0.632 61.283 62.100 -0.308 0.000 1.007 387 T CB 1.700 70.211 68.868 -0.595 0.000 1.335 387 T HN 0.243 nan 8.240 nan 0.000 0.504 388 S N -0.547 115.052 115.700 -0.168 0.000 2.505 388 S HA 0.233 4.698 4.470 -0.008 0.000 0.216 388 S C 0.222 174.749 174.600 -0.122 0.000 1.018 388 S CA -0.054 58.076 58.200 -0.118 0.000 0.911 388 S CB -0.092 63.061 63.200 -0.078 0.000 0.818 388 S HN 0.868 nan 8.310 nan 0.000 0.497 389 D N 3.211 123.518 120.400 -0.155 0.000 2.339 389 D HA 0.174 4.809 4.640 -0.008 0.000 0.256 389 D C -1.380 174.825 176.300 -0.159 0.000 1.214 389 D CA -2.075 51.843 54.000 -0.136 0.000 0.877 389 D CB 1.210 41.932 40.800 -0.130 0.000 1.111 389 D HN 0.022 nan 8.370 nan 0.000 0.478 390 P HA -0.134 nan 4.420 nan 0.000 0.226 390 P C 0.673 177.919 177.300 -0.090 0.000 1.146 390 P CA 0.768 63.815 63.100 -0.088 0.000 0.773 390 P CB 0.335 32.006 31.700 -0.049 0.000 0.772 391 R N 0.024 120.463 120.500 -0.103 0.000 2.280 391 R HA 0.131 4.466 4.340 -0.008 0.000 0.195 391 R C 0.962 177.178 176.300 -0.139 0.000 0.935 391 R CA 0.214 56.252 56.100 -0.103 0.000 1.033 391 R CB 0.093 30.351 30.300 -0.070 0.000 0.964 391 R HN 0.231 nan 8.270 nan 0.000 0.489 392 K N 1.992 122.248 120.400 -0.239 0.000 2.758 392 K HA 0.122 4.437 4.320 -0.008 0.000 0.250 392 K C -0.417 175.804 176.600 -0.630 0.000 1.268 392 K CA 0.148 56.156 56.287 -0.466 0.000 1.228 392 K CB 0.406 32.456 32.500 -0.751 0.000 1.715 392 K HN 0.075 nan 8.250 nan 0.000 0.334 393 Q N -0.111 119.618 119.800 -0.120 0.000 2.330 393 Q HA 0.167 4.502 4.340 -0.008 0.000 0.269 393 Q C 0.480 176.610 176.000 0.217 0.000 1.022 393 Q CA -0.662 55.176 55.803 0.058 0.000 0.796 393 Q CB 1.758 30.512 28.738 0.026 0.000 1.271 393 Q HN 0.373 nan 8.270 nan 0.000 0.450 394 c N 0.718 119.496 118.600 0.297 0.000 2.391 394 c HA -0.196 4.369 4.570 -0.008 0.000 0.276 394 c C 2.685 176.548 174.090 -0.378 0.000 1.217 394 c CA 1.708 57.990 56.329 -0.079 0.000 1.766 394 c CB -0.510 41.868 42.510 -0.220 0.000 2.046 394 c HN 0.948 nan 8.230 nan 0.000 0.475 395 S N -0.106 115.534 115.700 -0.100 0.000 2.406 395 S HA -0.102 4.363 4.470 -0.008 0.000 0.228 395 S C 1.849 176.541 174.600 0.153 0.000 1.020 395 S CA 1.217 59.487 58.200 0.117 0.000 0.965 395 S CB -0.165 63.217 63.200 0.303 0.000 0.798 395 S HN 0.683 nan 8.310 nan 0.000 0.488 396 K N 0.552 121.020 120.400 0.114 0.000 2.155 396 K HA -0.002 4.313 4.320 -0.008 0.000 0.203 396 K C 2.080 178.667 176.600 -0.021 0.000 1.052 396 K CA 1.355 57.677 56.287 0.058 0.000 0.948 396 K CB -0.036 32.456 32.500 -0.013 0.000 0.728 396 K HN 0.530 nan 8.250 nan 0.000 0.448 397 E N 0.655 120.841 120.200 -0.025 0.000 2.102 397 E HA -0.066 4.279 4.350 -0.008 0.000 0.190 397 E C 0.906 177.605 176.600 0.165 0.000 0.971 397 E CA 0.638 57.064 56.400 0.043 0.000 0.821 397 E CB 0.151 29.882 29.700 0.052 0.000 0.777 397 E HN 0.205 nan 8.360 nan 0.000 0.460 398 D N 0.361 120.784 120.400 0.037 0.000 2.328 398 D HA 0.118 4.753 4.640 -0.008 0.000 0.221 398 D C 0.254 176.636 176.300 0.138 0.000 1.072 398 D CA 0.425 54.468 54.000 0.073 0.000 0.850 398 D CB 0.464 41.249 40.800 -0.026 0.000 0.922 398 D HN 0.182 nan 8.370 nan 0.000 0.516 399 G N 0.359 109.264 108.800 0.174 0.000 3.347 399 G HA2 0.235 4.190 3.960 -0.008 0.000 0.597 399 G HA3 0.235 4.190 3.960 -0.008 0.000 0.597 399 G C 0.498 175.554 174.900 0.261 0.000 0.831 399 G CA 0.013 45.237 45.100 0.207 0.000 0.778 399 G HN 0.698 nan 8.290 nan 0.000 0.459 400 G N 0.551 109.541 108.800 0.316 0.000 2.746 400 G HA2 0.524 4.479 3.960 -0.008 0.000 0.685 400 G HA3 0.524 4.479 3.960 -0.008 0.000 0.685 400 G C 0.771 175.727 174.900 0.094 0.000 1.350 400 G CA 0.501 45.796 45.100 0.324 0.000 0.837 400 G HN 2.558 nan 8.290 nan 0.000 0.564 401 G N -0.881 107.661 108.800 -0.431 0.000 2.372 401 G HA2 0.597 4.552 3.960 -0.008 0.000 0.283 401 G HA3 0.597 4.552 3.960 -0.008 0.000 0.283 401 G C -0.174 173.974 174.900 -1.253 0.000 1.177 401 G CA 0.435 44.835 45.100 -1.166 0.000 0.842 401 G HN 1.352 nan 8.290 nan 0.000 0.503 402 W N 2.468 122.516 121.300 -2.087 0.000 2.926 402 W HA 0.277 4.933 4.660 -0.008 0.000 0.361 402 W C -1.311 174.280 176.519 -1.548 0.000 1.195 402 W CA -1.191 55.034 57.345 -1.867 0.000 1.177 402 W CB 1.087 29.557 29.460 -1.649 0.000 1.453 402 W HN 0.437 nan 8.180 nan 0.000 0.571 403 W N 4.220 124.703 121.300 -1.361 0.000 1.518 403 W HA 0.174 4.829 4.660 -0.007 0.000 0.426 403 W C -0.742 175.665 176.519 -0.186 0.000 0.675 403 W CA -0.405 56.554 57.345 -0.643 0.000 1.936 403 W CB -1.027 28.065 29.460 -0.612 0.000 1.749 403 W HN 0.043 nan 8.180 nan 0.000 0.247 404 Y N 1.608 122.035 120.300 0.211 0.000 2.411 404 Y HA -0.065 4.480 4.550 -0.008 0.000 0.333 404 Y C 1.323 177.386 175.900 0.272 0.000 1.186 404 Y CA 0.776 59.093 58.100 0.362 0.000 1.381 404 Y CB 0.418 39.035 38.460 0.262 0.000 1.273 404 Y HN 0.175 nan 8.280 nan 0.000 0.546 405 N N 1.454 120.397 118.700 0.405 0.000 2.683 405 N HA 0.164 4.899 4.740 -0.008 0.000 0.220 405 N C -0.341 175.253 175.510 0.141 0.000 1.163 405 N CA 0.306 53.476 53.050 0.200 0.000 1.149 405 N CB 0.506 39.021 38.487 0.047 0.000 1.495 405 N HN 0.631 nan 8.380 nan 0.000 0.550 406 R N 0.384 120.883 120.500 -0.003 0.000 2.640 406 R HA 0.339 4.674 4.340 -0.008 0.000 0.240 406 R C -0.750 175.364 176.300 -0.310 0.000 1.519 406 R CA -0.184 55.805 56.100 -0.186 0.000 1.570 406 R CB -0.568 29.637 30.300 -0.158 0.000 1.446 406 R HN 0.435 nan 8.270 nan 0.000 0.738 407 c N -0.019 118.412 118.600 -0.281 0.000 2.426 407 c HA 0.362 4.927 4.570 -0.008 0.000 0.436 407 c C 0.373 174.589 174.090 0.209 0.000 1.380 407 c CA 0.173 56.443 56.329 -0.097 0.000 2.446 407 c CB 0.325 42.708 42.510 -0.212 0.000 2.794 407 c HN 0.773 nan 8.230 nan 0.000 0.559 408 H N -2.283 116.844 119.070 0.096 0.000 3.003 408 H HA 0.518 5.069 4.556 -0.008 0.000 0.327 408 H C -0.421 174.959 175.328 0.087 0.000 1.353 408 H CA 0.213 56.434 56.048 0.289 0.000 1.142 408 H CB 1.239 31.337 29.762 0.561 0.000 1.864 408 H HN -0.049 nan 8.280 nan 0.000 0.529 409 A N 0.749 123.786 122.820 0.361 0.000 2.312 409 A HA 0.663 4.978 4.320 -0.008 0.000 0.215 409 A C 0.438 178.106 177.584 0.139 0.000 1.256 409 A CA 0.570 52.670 52.037 0.105 0.000 0.966 409 A CB 0.329 19.286 19.000 -0.072 0.000 1.053 409 A HN 1.003 nan 8.150 nan 0.000 0.510 410 A N 0.027 123.051 122.820 0.340 0.000 2.422 410 A HA 0.663 4.978 4.320 -0.008 0.000 0.302 410 A C -1.033 176.292 177.584 -0.432 0.000 1.041 410 A CA -0.498 51.450 52.037 -0.147 0.000 0.708 410 A CB 0.820 19.525 19.000 -0.491 0.000 1.257 410 A HN 0.074 nan 8.150 nan 0.000 0.414 411 N N 2.457 120.821 118.700 -0.560 0.000 2.733 411 N HA 0.376 5.111 4.740 -0.008 0.000 0.271 411 N C -2.463 172.644 175.510 -0.672 0.000 1.720 411 N CA -1.759 50.764 53.050 -0.878 0.000 0.803 411 N CB 1.276 39.239 38.487 -0.873 0.000 1.208 411 N HN 0.195 nan 8.380 nan 0.000 0.498 412 P HA -0.036 nan 4.420 nan 0.000 0.218 412 P C 0.067 177.101 177.300 -0.444 0.000 1.148 412 P CA 1.107 63.901 63.100 -0.510 0.000 0.822 412 P CB 0.283 31.685 31.700 -0.497 0.000 0.784 413 N N -0.922 117.468 118.700 -0.517 0.000 2.320 413 N HA 0.131 4.866 4.740 -0.008 0.000 0.237 413 N C 0.909 176.324 175.510 -0.159 0.000 1.129 413 N CA 0.133 53.008 53.050 -0.293 0.000 0.854 413 N CB -0.073 38.430 38.487 0.028 0.000 1.083 413 N HN 0.062 nan 8.380 nan 0.000 0.504 414 G N 0.051 108.726 108.800 -0.208 0.000 2.588 414 G HA2 0.185 4.140 3.960 -0.008 0.000 0.278 414 G HA3 0.185 4.140 3.960 -0.008 0.000 0.278 414 G C 0.277 175.158 174.900 -0.033 0.000 1.307 414 G CA -0.547 44.507 45.100 -0.078 0.000 1.016 414 G HN 0.097 nan 8.290 nan 0.000 0.503 415 R N -0.792 119.702 120.500 -0.010 0.000 2.491 415 R HA 0.025 4.360 4.340 -0.008 0.000 0.283 415 R C -1.067 175.157 176.300 -0.127 0.000 1.072 415 R CA -0.255 55.797 56.100 -0.080 0.000 1.048 415 R CB 0.696 30.873 30.300 -0.205 0.000 0.983 415 R HN 0.516 nan 8.270 nan 0.000 0.450 416 Y N 3.448 123.637 120.300 -0.184 0.000 2.613 416 Y HA 0.080 4.624 4.550 -0.009 0.000 0.354 416 Y C -0.702 175.120 175.900 -0.131 0.000 1.063 416 Y CA -0.226 57.821 58.100 -0.088 0.000 1.384 416 Y CB -0.025 38.446 38.460 0.019 0.000 1.199 416 Y HN 0.382 nan 8.280 nan 0.000 0.517 417 Y N 4.949 125.071 120.300 -0.296 0.000 2.336 417 Y HA 0.038 4.583 4.550 -0.009 0.000 0.335 417 Y C 0.204 175.901 175.900 -0.338 0.000 1.046 417 Y CA -0.480 57.462 58.100 -0.263 0.000 1.198 417 Y CB 0.451 38.664 38.460 -0.412 0.000 1.182 417 Y HN 0.594 nan 8.280 nan 0.000 0.502 418 W N 3.965 125.152 121.300 -0.189 0.000 2.238 418 W HA 0.359 5.015 4.660 -0.007 0.000 0.321 418 W C 0.732 176.734 176.519 -0.861 0.000 1.293 418 W CA 0.929 58.008 57.345 -0.444 0.000 1.204 418 W CB 1.097 30.468 29.460 -0.147 0.000 1.167 418 W HN 0.835 nan 8.180 nan 0.000 0.553 419 G N 2.618 110.123 108.800 -2.158 0.000 2.234 419 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.235 419 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.235 419 G C 0.911 174.899 174.900 -1.521 0.000 0.997 419 G CA 0.663 44.878 45.100 -1.474 0.000 0.623 419 G HN 1.763 nan 8.290 nan 0.000 0.514 420 G N -0.264 107.615 108.800 -1.536 0.000 4.890 420 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.221 420 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.221 420 G C 0.385 174.883 174.900 -0.670 0.000 1.472 420 G CA 0.802 45.236 45.100 -1.111 0.000 0.962 420 G HN 1.416 nan 8.290 nan 0.000 0.671 421 Q N 1.579 121.125 119.800 -0.423 0.000 2.300 421 Q HA 0.472 4.807 4.340 -0.008 0.000 0.280 421 Q C -0.143 175.849 176.000 -0.014 0.000 1.033 421 Q CA 0.900 56.648 55.803 -0.092 0.000 0.903 421 Q CB 0.797 29.509 28.738 -0.044 0.000 1.195 421 Q HN 1.001 nan 8.270 nan 0.000 0.386 422 Y N -1.849 118.341 120.300 -0.183 0.000 2.655 422 Y HA 0.719 5.263 4.550 -0.009 0.000 0.336 422 Y C -0.738 175.099 175.900 -0.105 0.000 1.154 422 Y CA -1.261 56.680 58.100 -0.265 0.000 1.055 422 Y CB 1.036 39.043 38.460 -0.755 0.000 1.295 422 Y HN 0.551 nan 8.280 nan 0.000 0.465 423 T N -2.124 112.266 114.554 -0.274 0.000 2.865 423 T HA 0.247 4.592 4.350 -0.008 0.000 0.294 423 T C 0.423 174.832 174.700 -0.486 0.000 1.119 423 T CA -0.450 61.325 62.100 -0.542 0.000 1.007 423 T CB 1.085 69.633 68.868 -0.534 0.000 1.225 423 T HN 1.261 nan 8.240 nan 0.000 0.515 424 W N 1.757 122.578 121.300 -0.798 0.000 2.341 424 W HA -0.117 4.539 4.660 -0.006 0.000 0.283 424 W C 0.500 176.966 176.519 -0.089 0.000 1.215 424 W CA 1.801 58.918 57.345 -0.380 0.000 1.211 424 W CB -1.015 28.163 29.460 -0.471 0.000 1.131 424 W HN 0.827 nan 8.180 nan 0.000 0.552 425 D N 0.164 119.803 120.400 -1.267 0.000 2.340 425 D HA -0.052 4.583 4.640 -0.008 0.000 0.220 425 D C 1.869 177.931 176.300 -0.396 0.000 1.039 425 D CA 0.419 53.808 54.000 -1.019 0.000 0.866 425 D CB -0.495 39.467 40.800 -1.396 0.000 0.913 425 D HN 0.292 nan 8.370 nan 0.000 0.523 426 M N 0.545 120.018 119.600 -0.211 0.000 2.552 426 M HA 0.176 4.651 4.480 -0.008 0.000 0.264 426 M C 1.146 177.544 176.300 0.163 0.000 1.159 426 M CA 0.044 55.347 55.300 0.005 0.000 1.176 426 M CB 0.390 33.043 32.600 0.088 0.000 1.327 426 M HN -0.079 nan 8.290 nan 0.000 0.481 427 A N 1.635 124.608 122.820 0.255 0.000 2.520 427 A HA -0.023 4.292 4.320 -0.008 0.000 0.245 427 A C 1.266 178.960 177.584 0.183 0.000 1.072 427 A CA 0.203 52.456 52.037 0.360 0.000 0.761 427 A CB 0.055 19.360 19.000 0.508 0.000 1.004 427 A HN 0.460 nan 8.150 nan 0.000 0.499 428 K N 1.177 121.626 120.400 0.081 0.000 2.089 428 K HA -0.224 4.091 4.320 -0.008 0.000 0.210 428 K C 0.456 176.888 176.600 -0.281 0.000 1.048 428 K CA 2.110 58.297 56.287 -0.167 0.000 0.926 428 K CB -0.163 32.140 32.500 -0.327 0.000 0.714 428 K HN 0.899 nan 8.250 nan 0.000 0.448 429 H N -2.216 116.960 119.070 0.176 0.000 2.674 429 H HA 0.189 4.741 4.556 -0.007 0.000 0.274 429 H C 1.085 176.549 175.328 0.226 0.000 1.121 429 H CA 0.559 56.710 56.048 0.172 0.000 1.132 429 H CB 1.351 31.201 29.762 0.147 0.000 1.606 429 H HN 0.554 nan 8.280 nan 0.000 0.558 430 G N 1.557 110.572 108.800 0.357 0.000 2.267 430 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.257 430 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.257 430 G C 1.004 176.214 174.900 0.518 0.000 0.998 430 G CA 0.853 46.218 45.100 0.440 0.000 0.620 430 G HN 0.583 nan 8.290 nan 0.000 0.529 431 T N -0.237 114.566 114.554 0.416 0.000 2.788 431 T HA 0.454 4.800 4.350 -0.008 0.000 0.287 431 T C 0.399 175.270 174.700 0.285 0.000 1.007 431 T CA 0.437 62.730 62.100 0.321 0.000 1.005 431 T CB 1.275 70.264 68.868 0.201 0.000 1.012 431 T HN 0.477 nan 8.240 nan 0.000 0.530 432 D N 0.732 121.097 120.400 -0.057 0.000 2.713 432 D HA 0.144 4.780 4.640 -0.008 0.000 0.229 432 D C -0.203 176.186 176.300 0.148 0.000 1.136 432 D CA -0.630 53.180 54.000 -0.317 0.000 1.010 432 D CB -0.739 39.512 40.800 -0.914 0.000 1.084 432 D HN 0.660 nan 8.370 nan 0.000 0.495 433 D N -0.110 120.456 120.400 0.278 0.000 2.384 433 D HA 0.484 5.119 4.640 -0.008 0.000 0.244 433 D C 1.017 177.427 176.300 0.184 0.000 1.251 433 D CA -0.274 53.859 54.000 0.222 0.000 0.961 433 D CB 0.515 41.462 40.800 0.245 0.000 1.116 433 D HN 0.457 nan 8.370 nan 0.000 0.484 434 G N -2.164 106.681 108.800 0.075 0.000 2.539 434 G HA2 0.046 4.001 3.960 -0.008 0.000 0.686 434 G HA3 0.046 4.001 3.960 -0.008 0.000 0.686 434 G C -0.596 174.275 174.900 -0.048 0.000 1.258 434 G CA -0.505 44.598 45.100 0.006 0.000 0.846 434 G HN 0.783 nan 8.290 nan 0.000 0.647 435 V N 0.989 120.874 119.914 -0.048 0.000 2.106 435 V HA 0.245 4.360 4.120 -0.008 0.000 0.235 435 V C 1.064 177.195 176.094 0.062 0.000 1.454 435 V CA 0.043 62.319 62.300 -0.039 0.000 1.458 435 V CB -0.406 31.403 31.823 -0.024 0.000 1.506 435 V HN 0.687 nan 8.190 nan 0.000 0.498 436 V N 2.629 122.573 119.914 0.049 0.000 2.539 436 V HA 0.426 4.541 4.120 -0.008 0.000 0.292 436 V C -0.171 176.075 176.094 0.253 0.000 1.045 436 V CA -0.631 61.769 62.300 0.168 0.000 0.945 436 V CB 2.164 34.077 31.823 0.150 0.000 0.993 436 V HN 0.865 nan 8.190 nan 0.000 0.464 437 W N 6.191 127.577 121.300 0.143 0.000 2.330 437 W HA 0.314 4.969 4.660 -0.009 0.000 0.286 437 W C 0.422 177.056 176.519 0.191 0.000 1.019 437 W CA -0.702 56.746 57.345 0.171 0.000 1.485 437 W CB 1.484 31.068 29.460 0.206 0.000 1.457 437 W HN 0.649 nan 8.180 nan 0.000 0.359 438 M N 1.515 121.166 119.600 0.085 0.000 2.108 438 M HA -0.312 4.163 4.480 -0.008 0.000 0.257 438 M C 1.494 177.863 176.300 0.114 0.000 1.071 438 M CA 2.025 57.362 55.300 0.062 0.000 1.093 438 M CB -0.392 32.190 32.600 -0.031 0.000 1.345 438 M HN 0.274 nan 8.290 nan 0.000 0.403 439 N N -1.356 117.398 118.700 0.091 0.000 2.635 439 N HA -0.178 4.557 4.740 -0.008 0.000 0.191 439 N C 1.092 176.853 175.510 0.418 0.000 1.155 439 N CA 0.857 54.027 53.050 0.201 0.000 0.927 439 N CB 0.071 38.650 38.487 0.152 0.000 0.976 439 N HN 0.518 nan 8.380 nan 0.000 0.448 440 W N 0.553 122.007 121.300 0.257 0.000 4.168 440 W HA 0.258 4.913 4.660 -0.008 0.000 0.211 440 W C 1.009 177.561 176.519 0.055 0.000 1.002 440 W CA 0.465 57.912 57.345 0.171 0.000 1.903 440 W CB 0.293 29.873 29.460 0.200 0.000 0.828 440 W HN -0.361 nan 8.180 nan 0.000 0.876 441 K N 0.805 121.163 120.400 -0.070 0.000 2.413 441 K HA 0.439 4.754 4.320 -0.008 0.000 0.204 441 K C 0.526 177.059 176.600 -0.111 0.000 1.041 441 K CA 0.746 56.798 56.287 -0.392 0.000 1.082 441 K CB 0.791 32.850 32.500 -0.735 0.000 0.871 441 K HN 0.248 nan 8.250 nan 0.000 0.535 442 G N 0.809 109.620 108.800 0.018 0.000 2.660 442 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.247 442 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.247 442 G C 0.408 175.319 174.900 0.019 0.000 1.328 442 G CA -0.002 45.117 45.100 0.031 0.000 0.884 442 G HN 0.011 nan 8.290 nan 0.000 0.531 443 S N -1.394 114.250 115.700 -0.094 0.000 2.478 443 S HA 0.124 4.589 4.470 -0.008 0.000 0.222 443 S C 0.878 175.071 174.600 -0.678 0.000 1.008 443 S CA 1.498 59.469 58.200 -0.382 0.000 0.928 443 S CB -0.108 62.745 63.200 -0.579 0.000 0.781 443 S HN 0.558 nan 8.310 nan 0.000 0.518 444 W N 1.198 122.447 121.300 -0.085 0.000 2.410 444 W HA 0.473 5.128 4.660 -0.009 0.000 0.400 444 W C -0.618 175.867 176.519 -0.058 0.000 0.777 444 W CA -0.813 56.256 57.345 -0.459 0.000 2.632 444 W CB -0.159 28.961 29.460 -0.566 0.000 1.504 444 W HN 0.169 nan 8.180 nan 0.000 0.757 445 Y N 0.727 121.186 120.300 0.264 0.000 2.354 445 Y HA 0.526 5.072 4.550 -0.007 0.000 0.330 445 Y C -0.418 175.645 175.900 0.273 0.000 1.011 445 Y CA -1.170 57.084 58.100 0.257 0.000 1.099 445 Y CB 1.738 40.248 38.460 0.083 0.000 1.179 445 Y HN -0.224 nan 8.280 nan 0.000 0.442 446 S N 7.374 123.045 115.700 -0.049 0.000 2.422 446 S HA 0.488 4.953 4.470 -0.008 0.000 0.308 446 S C -0.286 174.321 174.600 0.012 0.000 1.097 446 S CA -0.861 57.321 58.200 -0.031 0.000 1.099 446 S CB 0.023 63.133 63.200 -0.149 0.000 0.976 446 S HN 0.634 nan 8.310 nan 0.000 0.471 447 M N 3.732 123.413 119.600 0.134 0.000 2.252 447 M HA 0.106 4.581 4.480 -0.008 0.000 0.321 447 M C 1.547 177.726 176.300 -0.202 0.000 1.070 447 M CA 0.495 55.861 55.300 0.111 0.000 1.143 447 M CB -0.220 32.463 32.600 0.139 0.000 1.498 447 M HN 0.768 nan 8.290 nan 0.000 0.445 448 R N 1.184 121.355 120.500 -0.547 0.000 2.112 448 R HA 0.083 4.418 4.340 -0.008 0.000 0.216 448 R C 0.017 176.103 176.300 -0.357 0.000 1.080 448 R CA 1.022 56.480 56.100 -1.070 0.000 0.996 448 R CB 0.593 29.849 30.300 -1.741 0.000 0.902 448 R HN 0.560 nan 8.270 nan 0.000 0.449 449 K N 0.390 120.651 120.400 -0.232 0.000 2.316 449 K HA 0.365 4.680 4.320 -0.008 0.000 0.251 449 K C -1.456 175.092 176.600 -0.086 0.000 0.934 449 K CA -0.895 55.316 56.287 -0.128 0.000 0.802 449 K CB 2.208 34.618 32.500 -0.150 0.000 1.171 449 K HN -0.096 nan 8.250 nan 0.000 0.426 450 M N 1.315 120.866 119.600 -0.082 0.000 2.325 450 M HA 0.277 4.752 4.480 -0.008 0.000 0.285 450 M C -1.985 174.255 176.300 -0.100 0.000 1.119 450 M CA -0.095 55.149 55.300 -0.093 0.000 0.959 450 M CB 2.084 34.647 32.600 -0.062 0.000 1.737 450 M HN 0.613 nan 8.290 nan 0.000 0.486 451 S N 4.213 119.845 115.700 -0.114 0.000 2.565 451 S HA 0.903 5.368 4.470 -0.008 0.000 0.269 451 S C -1.265 173.287 174.600 -0.081 0.000 1.153 451 S CA -1.018 57.124 58.200 -0.096 0.000 0.835 451 S CB 1.682 64.808 63.200 -0.123 0.000 1.122 451 S HN 0.819 nan 8.310 nan 0.000 0.462 452 M N 2.303 121.883 119.600 -0.033 0.000 2.259 452 M HA 0.518 4.993 4.480 -0.008 0.000 0.304 452 M C -0.967 175.329 176.300 -0.008 0.000 1.019 452 M CA -0.435 54.862 55.300 -0.004 0.000 0.922 452 M CB 2.383 35.059 32.600 0.126 0.000 1.600 452 M HN 0.840 nan 8.290 nan 0.000 0.433 453 K N 4.085 124.477 120.400 -0.013 0.000 2.435 453 K HA 0.899 5.214 4.320 -0.008 0.000 0.251 453 K C -1.169 175.611 176.600 0.300 0.000 0.954 453 K CA -0.933 55.429 56.287 0.125 0.000 0.820 453 K CB 2.657 35.219 32.500 0.104 0.000 1.292 453 K HN 0.810 nan 8.250 nan 0.000 0.436 454 I N -2.174 118.642 120.570 0.410 0.000 3.002 454 I HA 0.702 4.867 4.170 -0.008 0.000 0.310 454 I C -1.084 175.207 176.117 0.291 0.000 1.087 454 I CA -1.180 60.375 61.300 0.425 0.000 1.017 454 I CB 2.554 40.746 38.000 0.321 0.000 1.226 454 I HN 0.810 nan 8.210 nan 0.000 0.443 455 R N 2.899 123.446 120.500 0.079 0.000 2.634 455 R HA 0.484 4.820 4.340 -0.008 0.000 0.263 455 R C -3.096 173.084 176.300 -0.199 0.000 1.060 455 R CA -1.323 54.639 56.100 -0.229 0.000 0.898 455 R CB 2.652 32.459 30.300 -0.821 0.000 1.253 455 R HN 0.410 nan 8.270 nan 0.000 0.461 456 P HA 0.015 nan 4.420 nan 0.000 0.265 456 P C -1.183 175.712 177.300 -0.674 0.000 1.193 456 P CA 0.136 62.985 63.100 -0.419 0.000 0.765 456 P CB 0.203 31.612 31.700 -0.485 0.000 0.823 457 F N 4.618 124.230 119.950 -0.564 0.000 2.411 457 F HA 0.435 4.957 4.527 -0.008 0.000 0.350 457 F C -0.513 174.970 175.800 -0.527 0.000 1.114 457 F CA -0.054 57.682 58.000 -0.440 0.000 1.135 457 F CB 0.054 38.962 39.000 -0.154 0.000 1.120 457 F HN 0.171 nan 8.300 nan 0.000 0.495 458 F N 0.000 119.518 119.950 -0.720 0.000 2.286 458 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 458 F CA 0.000 57.694 58.000 -0.509 0.000 1.383 458 F CB 0.000 38.796 39.000 -0.341 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574