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 2ffd_1_B DATA FIRST_RESID 157 DATA SEQUENCE VNSNIPTNLR VLRSILENLR SKIQKLESDV SAQMEYCRTP CTVScNIPVV DATA SEQUENCE SGKEcEEIIR KGGETSEMYL IQPDSSVKPY RVYcDMNTEN GGWTVIQNRQ DATA SEQUENCE DGSVDFGRKW DPYKQGFGNV ATNTDGKNYc GLPGEYWLGN DKISQLTRMG DATA SEQUENCE PTELLIEMED WKGDKVKAHY GGFTVQNEAN KYQISVNKYR GTAGNALMDG DATA SEQUENCE ASQLMGENRT MTIHNGMFFS TYDRDNDGWL TSDPRKQcSK EDGGGWWYNR DATA SEQUENCE cHAANPNGRY YWGGQYTWDM AKHGTDDGVV WMNWKGSWYS MRKMSMKIRP DATA SEQUENCE FFP 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.093 176.094 -0.001 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 158 N N 0.209 118.908 118.700 -0.001 0.000 2.250 158 N HA 0.081 4.817 4.740 -0.007 0.000 0.190 158 N C 1.450 176.960 175.510 -0.001 0.000 1.116 158 N CA 1.033 54.082 53.050 -0.001 0.000 0.881 158 N CB 0.893 39.380 38.487 -0.001 0.000 1.006 158 N HN 0.384 nan 8.380 nan 0.000 0.491 159 S N 0.600 116.299 115.700 -0.002 0.000 2.419 159 S HA 0.003 4.469 4.470 -0.007 0.000 0.233 159 S C 1.502 176.101 174.600 -0.002 0.000 1.016 159 S CA 0.756 58.955 58.200 -0.002 0.000 0.974 159 S CB -0.214 62.984 63.200 -0.002 0.000 0.786 159 S HN 0.495 nan 8.310 nan 0.000 0.492 160 N N 0.991 119.690 118.700 -0.002 0.000 2.216 160 N HA -0.018 4.717 4.740 -0.007 0.000 0.183 160 N C 1.387 176.896 175.510 -0.002 0.000 1.017 160 N CA 0.934 53.983 53.050 -0.002 0.000 0.861 160 N CB -0.090 38.396 38.487 -0.001 0.000 0.986 160 N HN 0.279 nan 8.380 nan 0.000 0.428 161 I N 1.554 122.123 120.570 -0.001 0.000 2.202 161 I HA -0.105 4.061 4.170 -0.007 0.000 0.242 161 I C -0.703 175.413 176.117 -0.001 0.000 1.091 161 I CA 1.304 62.603 61.300 -0.001 0.000 1.368 161 I CB -2.477 35.523 38.000 -0.001 0.000 1.058 161 I HN 0.083 nan 8.210 nan 0.000 0.410 162 P HA -0.067 nan 4.420 nan 0.000 0.222 162 P C 1.728 179.026 177.300 -0.002 0.000 1.153 162 P CA 1.244 64.343 63.100 -0.002 0.000 0.798 162 P CB -0.127 31.572 31.700 -0.002 0.000 0.796 163 T N -0.824 113.729 114.554 -0.002 0.000 2.915 163 T HA -0.048 4.298 4.350 -0.007 0.000 0.269 163 T C 1.791 176.490 174.700 -0.003 0.000 1.071 163 T CA 1.087 63.185 62.100 -0.003 0.000 1.132 163 T CB -0.621 68.245 68.868 -0.003 0.000 0.878 163 T HN 0.147 nan 8.240 nan 0.000 0.479 164 N N 0.565 119.264 118.700 -0.002 0.000 2.092 164 N HA 0.027 4.763 4.740 -0.007 0.000 0.189 164 N C 1.811 177.320 175.510 -0.002 0.000 1.040 164 N CA 1.005 54.054 53.050 -0.002 0.000 0.845 164 N CB -0.214 38.272 38.487 -0.001 0.000 1.017 164 N HN 0.316 nan 8.380 nan 0.000 0.426 165 L N 1.165 122.387 121.223 -0.002 0.000 2.447 165 L HA -0.126 4.210 4.340 -0.007 0.000 0.225 165 L C 2.376 179.244 176.870 -0.003 0.000 1.148 165 L CA 0.814 55.652 54.840 -0.002 0.000 0.808 165 L CB -0.151 41.907 42.059 -0.002 0.000 0.928 165 L HN 0.148 nan 8.230 nan 0.000 0.448 166 R N -1.294 119.204 120.500 -0.003 0.000 2.057 166 R HA -0.029 4.307 4.340 -0.007 0.000 0.224 166 R C 2.224 178.522 176.300 -0.004 0.000 1.136 166 R CA 0.880 56.978 56.100 -0.003 0.000 0.968 166 R CB -0.209 30.089 30.300 -0.003 0.000 0.863 166 R HN 0.112 nan 8.270 nan 0.000 0.433 167 V N 1.093 121.005 119.914 -0.004 0.000 2.346 167 V HA -0.163 3.952 4.120 -0.007 0.000 0.244 167 V C 2.072 178.163 176.094 -0.005 0.000 1.037 167 V CA 1.229 63.526 62.300 -0.005 0.000 1.029 167 V CB -0.288 31.532 31.823 -0.005 0.000 0.663 167 V HN 0.163 nan 8.190 nan 0.000 0.454 168 L N -0.027 121.193 121.223 -0.004 0.000 2.079 168 L HA -0.148 4.187 4.340 -0.007 0.000 0.210 168 L C 2.510 179.377 176.870 -0.004 0.000 1.081 168 L CA 1.850 56.687 54.840 -0.004 0.000 0.752 168 L CB -0.981 41.076 42.059 -0.003 0.000 0.896 168 L HN 0.245 nan 8.230 nan 0.000 0.433 169 R N -1.289 119.209 120.500 -0.004 0.000 2.081 169 R HA -0.172 4.164 4.340 -0.007 0.000 0.235 169 R C 2.591 178.888 176.300 -0.005 0.000 1.131 169 R CA 1.600 57.697 56.100 -0.004 0.000 0.960 169 R CB -0.279 30.019 30.300 -0.004 0.000 0.856 169 R HN 0.351 nan 8.270 nan 0.000 0.436 170 S N 0.231 115.928 115.700 -0.006 0.000 2.356 170 S HA -0.114 4.352 4.470 -0.007 0.000 0.223 170 S C 1.955 176.550 174.600 -0.008 0.000 1.032 170 S CA 1.338 59.534 58.200 -0.006 0.000 1.005 170 S CB -0.183 63.013 63.200 -0.007 0.000 0.867 170 S HN 0.349 nan 8.310 nan 0.000 0.449 171 I N 1.137 121.702 120.570 -0.008 0.000 2.179 171 I HA -0.163 4.002 4.170 -0.007 0.000 0.242 171 I C 2.283 178.395 176.117 -0.009 0.000 1.088 171 I CA 1.076 62.370 61.300 -0.010 0.000 1.357 171 I CB -0.356 37.638 38.000 -0.010 0.000 1.051 171 I HN 0.306 nan 8.210 nan 0.000 0.409 172 L N 0.283 121.502 121.223 -0.008 0.000 2.046 172 L HA -0.228 4.108 4.340 -0.007 0.000 0.208 172 L C 2.472 179.338 176.870 -0.007 0.000 1.077 172 L CA 1.564 56.400 54.840 -0.007 0.000 0.747 172 L CB -0.568 41.488 42.059 -0.005 0.000 0.896 172 L HN 0.266 nan 8.230 nan 0.000 0.432 173 E N -0.362 119.833 120.200 -0.007 0.000 2.150 173 E HA -0.209 4.136 4.350 -0.007 0.000 0.193 173 E C 1.919 178.515 176.600 -0.008 0.000 0.985 173 E CA 0.723 57.119 56.400 -0.007 0.000 0.814 173 E CB -0.117 29.579 29.700 -0.006 0.000 0.752 173 E HN 0.397 nan 8.360 nan 0.000 0.466 174 N N 1.204 119.899 118.700 -0.009 0.000 2.084 174 N HA -0.159 4.577 4.740 -0.007 0.000 0.190 174 N C 1.871 177.374 175.510 -0.011 0.000 1.030 174 N CA 1.121 54.165 53.050 -0.010 0.000 0.849 174 N CB -0.071 38.409 38.487 -0.012 0.000 1.012 174 N HN 0.153 nan 8.380 nan 0.000 0.423 175 L N 0.883 122.099 121.223 -0.012 0.000 2.017 175 L HA -0.087 4.248 4.340 -0.007 0.000 0.208 175 L C 2.831 179.694 176.870 -0.011 0.000 1.073 175 L CA 0.883 55.715 54.840 -0.012 0.000 0.745 175 L CB -0.585 41.466 42.059 -0.012 0.000 0.894 175 L HN 0.218 nan 8.230 nan 0.000 0.432 176 R N 0.160 120.654 120.500 -0.010 0.000 2.140 176 R HA -0.232 4.104 4.340 -0.007 0.000 0.250 176 R C 2.314 178.608 176.300 -0.010 0.000 1.150 176 R CA 2.271 58.365 56.100 -0.009 0.000 0.966 176 R CB -0.242 30.053 30.300 -0.008 0.000 0.869 176 R HN 0.301 nan 8.270 nan 0.000 0.445 177 S N 0.439 116.133 115.700 -0.010 0.000 2.368 177 S HA -0.058 4.408 4.470 -0.007 0.000 0.224 177 S C 1.707 176.300 174.600 -0.011 0.000 1.029 177 S CA 1.085 59.279 58.200 -0.010 0.000 0.988 177 S CB -0.042 63.152 63.200 -0.010 0.000 0.838 177 S HN 0.352 nan 8.310 nan 0.000 0.462 178 K N 1.179 121.572 120.400 -0.012 0.000 2.063 178 K HA -0.049 4.267 4.320 -0.007 0.000 0.208 178 K C 1.984 178.576 176.600 -0.014 0.000 1.048 178 K CA 1.070 57.349 56.287 -0.014 0.000 0.928 178 K CB -0.608 31.883 32.500 -0.015 0.000 0.713 178 K HN 0.412 nan 8.250 nan 0.000 0.442 179 I N 1.256 121.818 120.570 -0.013 0.000 2.208 179 I HA -0.307 3.858 4.170 -0.007 0.000 0.245 179 I C 2.781 178.890 176.117 -0.014 0.000 1.097 179 I CA 1.263 62.555 61.300 -0.013 0.000 1.363 179 I CB -0.318 37.675 38.000 -0.012 0.000 1.051 179 I HN 0.151 nan 8.210 nan 0.000 0.413 180 Q N 1.822 121.614 119.800 -0.013 0.000 2.079 180 Q HA -0.231 4.105 4.340 -0.007 0.000 0.200 180 Q C 2.118 178.110 176.000 -0.014 0.000 0.974 180 Q CA 1.787 57.583 55.803 -0.013 0.000 0.840 180 Q CB -0.305 28.426 28.738 -0.011 0.000 0.898 180 Q HN 0.370 nan 8.270 nan 0.000 0.430 181 K N -0.377 120.016 120.400 -0.013 0.000 2.097 181 K HA -0.129 4.187 4.320 -0.007 0.000 0.206 181 K C 1.854 178.445 176.600 -0.015 0.000 1.049 181 K CA 1.351 57.631 56.287 -0.013 0.000 0.933 181 K CB -0.129 32.363 32.500 -0.012 0.000 0.717 181 K HN 0.346 nan 8.250 nan 0.000 0.442 182 L N 0.385 121.598 121.223 -0.016 0.000 2.095 182 L HA -0.077 4.259 4.340 -0.007 0.000 0.204 182 L C 2.308 179.166 176.870 -0.021 0.000 1.080 182 L CA 1.074 55.904 54.840 -0.018 0.000 0.759 182 L CB -0.425 41.623 42.059 -0.017 0.000 0.914 182 L HN 0.221 nan 8.230 nan 0.000 0.439 183 E N 0.059 120.246 120.200 -0.021 0.000 2.130 183 E HA -0.202 4.144 4.350 -0.007 0.000 0.196 183 E C 2.314 178.897 176.600 -0.030 0.000 0.998 183 E CA 1.584 57.970 56.400 -0.024 0.000 0.806 183 E CB 0.025 29.712 29.700 -0.021 0.000 0.738 183 E HN 0.319 nan 8.360 nan 0.000 0.459 184 S N 0.855 116.539 115.700 -0.026 0.000 2.351 184 S HA -0.189 4.276 4.470 -0.007 0.000 0.220 184 S C 1.495 176.073 174.600 -0.037 0.000 1.035 184 S CA 1.568 59.751 58.200 -0.028 0.000 1.031 184 S CB -0.350 62.840 63.200 -0.017 0.000 0.928 184 S HN 0.265 nan 8.310 nan 0.000 0.433 185 D N 0.878 121.262 120.400 -0.027 0.000 2.123 185 D HA -0.069 4.567 4.640 -0.007 0.000 0.196 185 D C 1.968 178.241 176.300 -0.045 0.000 0.992 185 D CA 0.750 54.736 54.000 -0.023 0.000 0.833 185 D CB -0.543 40.251 40.800 -0.010 0.000 0.954 185 D HN 0.209 nan 8.370 nan 0.000 0.455 186 V N 0.439 120.326 119.914 -0.046 0.000 2.427 186 V HA -0.196 3.919 4.120 -0.007 0.000 0.248 186 V C 2.448 178.489 176.094 -0.087 0.000 1.051 186 V CA 1.455 63.722 62.300 -0.055 0.000 1.048 186 V CB -0.565 31.235 31.823 -0.039 0.000 0.666 186 V HN 0.138 nan 8.190 nan 0.000 0.456 187 S N 0.407 116.055 115.700 -0.087 0.000 2.365 187 S HA -0.279 4.187 4.470 -0.007 0.000 0.225 187 S C 2.237 176.717 174.600 -0.199 0.000 1.039 187 S CA 1.795 59.928 58.200 -0.112 0.000 1.033 187 S CB -0.560 62.589 63.200 -0.085 0.000 0.887 187 S HN 0.678 nan 8.310 nan 0.000 0.447 188 A N 0.863 123.542 122.820 -0.234 0.000 1.877 188 A HA -0.161 4.154 4.320 -0.007 0.000 0.216 188 A C 2.119 179.201 177.584 -0.837 0.000 1.186 188 A CA 1.869 53.618 52.037 -0.481 0.000 0.620 188 A CB -0.824 18.037 19.000 -0.232 0.000 0.822 188 A HN 0.411 nan 8.150 nan 0.000 0.443 189 Q N -0.375 119.202 119.800 -0.372 0.000 2.135 189 Q HA -0.113 4.223 4.340 -0.007 0.000 0.204 189 Q C 2.036 177.920 176.000 -0.194 0.000 0.981 189 Q CA 1.958 57.646 55.803 -0.192 0.000 0.856 189 Q CB -0.441 28.283 28.738 -0.024 0.000 0.902 189 Q HN 0.689 nan 8.270 nan 0.000 0.425 190 M N -0.220 119.268 119.600 -0.187 0.000 2.149 190 M HA -0.172 4.303 4.480 -0.007 0.000 0.261 190 M C 1.783 177.996 176.300 -0.146 0.000 1.064 190 M CA 1.569 56.794 55.300 -0.126 0.000 1.102 190 M CB -0.473 32.068 32.600 -0.099 0.000 1.369 190 M HN 0.293 nan 8.290 nan 0.000 0.408 191 E N -0.123 119.911 120.200 -0.278 0.000 2.072 191 E HA -0.175 4.170 4.350 -0.007 0.000 0.191 191 E C 1.882 178.432 176.600 -0.083 0.000 0.985 191 E CA 1.248 57.517 56.400 -0.218 0.000 0.801 191 E CB -0.195 29.326 29.700 -0.298 0.000 0.750 191 E HN 0.526 nan 8.360 nan 0.000 0.452 192 Y N 0.237 120.533 120.300 -0.007 0.000 2.274 192 Y HA -0.157 4.391 4.550 -0.004 0.000 0.290 192 Y C 2.365 178.262 175.900 -0.005 0.000 1.145 192 Y CA -0.061 58.035 58.100 -0.006 0.000 1.203 192 Y CB -1.095 37.360 38.460 -0.008 0.000 0.984 192 Y HN 0.118 nan 8.280 nan 0.000 0.533 193 C N 0.055 119.412 119.300 0.096 0.000 2.511 193 C HA -0.023 4.433 4.460 -0.007 0.000 0.277 193 C C 2.350 177.361 174.990 0.034 0.000 1.451 193 C CA 0.074 59.126 59.018 0.056 0.000 1.735 193 C CB -1.479 26.277 27.740 0.027 0.000 1.704 193 C HN 0.444 nan 8.230 nan 0.000 0.571 194 R N 1.027 121.546 120.500 0.032 0.000 2.316 194 R HA -0.029 4.307 4.340 -0.007 0.000 0.202 194 R C 0.486 176.805 176.300 0.031 0.000 1.029 194 R CA 0.903 57.017 56.100 0.023 0.000 1.018 194 R CB -0.097 30.213 30.300 0.017 0.000 0.888 194 R HN 0.679 nan 8.270 nan 0.000 0.471 195 T N -1.229 113.351 114.554 0.044 0.000 2.933 195 T HA 0.434 4.780 4.350 -0.007 0.000 0.305 195 T C -2.705 172.017 174.700 0.037 0.000 1.092 195 T CA -1.903 60.218 62.100 0.036 0.000 1.008 195 T CB 2.657 71.546 68.868 0.036 0.000 1.102 195 T HN -0.187 nan 8.240 nan 0.000 0.469 196 P HA 0.417 nan 4.420 nan 0.000 0.278 196 P C 0.210 177.521 177.300 0.018 0.000 1.266 196 P CA -0.578 62.535 63.100 0.023 0.000 0.807 196 P CB 0.379 32.089 31.700 0.017 0.000 1.094 197 C N -0.662 118.647 119.300 0.016 0.000 2.580 197 C HA 0.779 5.234 4.460 -0.007 0.000 0.371 197 C C 0.735 175.729 174.990 0.007 0.000 1.308 197 C CA -0.203 58.820 59.018 0.009 0.000 2.428 197 C CB -0.136 27.610 27.740 0.010 0.000 2.529 197 C HN 0.767 nan 8.230 nan 0.000 0.657 198 T N -0.746 113.809 114.554 0.001 0.000 2.906 198 T HA 0.804 5.150 4.350 -0.007 0.000 0.295 198 T C -0.497 174.201 174.700 -0.003 0.000 1.075 198 T CA -0.210 61.890 62.100 -0.000 0.000 1.005 198 T CB 1.218 70.085 68.868 -0.002 0.000 1.136 198 T HN 2.012 nan 8.240 nan 0.000 0.498 199 V N -1.747 118.165 119.914 -0.003 0.000 3.181 199 V HA 0.927 5.043 4.120 -0.007 0.000 0.308 199 V C -0.659 175.431 176.094 -0.006 0.000 1.214 199 V CA -1.075 61.222 62.300 -0.006 0.000 1.053 199 V CB 1.838 33.660 31.823 -0.002 0.000 1.069 199 V HN 1.023 nan 8.190 nan 0.000 0.441 200 S N 0.303 115.997 115.700 -0.009 0.000 2.496 200 S HA 0.386 4.852 4.470 -0.007 0.000 0.221 200 S C -0.645 173.953 174.600 -0.003 0.000 1.260 200 S CA -0.362 57.834 58.200 -0.007 0.000 1.181 200 S CB 0.673 63.866 63.200 -0.011 0.000 1.136 200 S HN 0.902 nan 8.310 nan 0.000 0.467 201 c N 3.633 122.235 118.600 0.004 0.000 2.146 201 c HA 0.375 4.940 4.570 -0.007 0.000 0.338 201 c C 0.639 174.735 174.090 0.011 0.000 1.074 201 c CA -1.616 54.722 56.329 0.014 0.000 1.527 201 c CB -1.662 40.855 42.510 0.012 0.000 1.915 201 c HN 0.656 nan 8.230 nan 0.000 0.453 202 N N 2.428 121.143 118.700 0.023 0.000 2.411 202 N HA 0.128 4.863 4.740 -0.007 0.000 0.261 202 N C 0.019 175.521 175.510 -0.013 0.000 1.248 202 N CA 0.352 53.410 53.050 0.013 0.000 0.885 202 N CB 0.557 39.064 38.487 0.032 0.000 1.062 202 N HN 0.590 nan 8.380 nan 0.000 0.471 203 I N 3.760 124.312 120.570 -0.030 0.000 2.471 203 I HA 0.110 4.276 4.170 -0.007 0.000 0.286 203 I C -1.608 174.457 176.117 -0.086 0.000 1.079 203 I CA -1.575 59.690 61.300 -0.059 0.000 1.398 203 I CB 0.128 38.107 38.000 -0.036 0.000 1.403 203 I HN 0.216 nan 8.210 nan 0.000 0.530 204 P HA 0.022 nan 4.420 nan 0.000 0.266 204 P C 0.969 178.230 177.300 -0.066 0.000 1.195 204 P CA -0.267 62.733 63.100 -0.167 0.000 0.768 204 P CB 0.758 32.255 31.700 -0.338 0.000 0.838 205 V N 2.771 122.658 119.914 -0.046 0.000 2.255 205 V HA -0.155 3.960 4.120 -0.007 0.000 0.247 205 V C 1.424 177.521 176.094 0.005 0.000 1.051 205 V CA 1.373 63.662 62.300 -0.019 0.000 1.018 205 V CB -0.388 31.423 31.823 -0.020 0.000 0.641 205 V HN 0.432 nan 8.190 nan 0.000 0.445 206 V N 1.127 121.058 119.914 0.030 0.000 2.485 206 V HA 0.269 4.384 4.120 -0.007 0.000 0.287 206 V C 0.309 176.452 176.094 0.082 0.000 1.022 206 V CA 0.845 63.175 62.300 0.050 0.000 1.067 206 V CB 0.916 32.773 31.823 0.058 0.000 0.967 206 V HN 0.503 nan 8.190 nan 0.000 0.479 207 S N 4.275 119.988 115.700 0.022 0.000 2.715 207 S HA 1.016 5.482 4.470 -0.007 0.000 0.307 207 S C -0.193 174.380 174.600 -0.044 0.000 1.119 207 S CA 0.118 58.318 58.200 0.000 0.000 0.937 207 S CB 1.916 65.107 63.200 -0.015 0.000 1.150 207 S HN 1.424 nan 8.310 nan 0.000 0.521 208 G N 0.646 109.403 108.800 -0.071 0.000 2.488 208 G HA2 0.310 4.265 3.960 -0.007 0.000 0.301 208 G HA3 0.310 4.265 3.960 -0.007 0.000 0.301 208 G C -0.394 174.448 174.900 -0.096 0.000 1.339 208 G CA -0.550 44.500 45.100 -0.082 0.000 0.803 208 G HN 0.596 nan 8.290 nan 0.000 0.482 209 K N -0.286 120.066 120.400 -0.081 0.000 2.057 209 K HA 0.039 4.355 4.320 -0.007 0.000 0.206 209 K C 0.447 176.990 176.600 -0.096 0.000 1.050 209 K CA 2.058 58.298 56.287 -0.078 0.000 0.935 209 K CB -0.018 32.452 32.500 -0.049 0.000 0.715 209 K HN 0.618 nan 8.250 nan 0.000 0.439 210 E N -2.829 117.313 120.200 -0.095 0.000 2.439 210 E HA 0.125 4.471 4.350 -0.007 0.000 0.279 210 E C 0.324 176.850 176.600 -0.122 0.000 1.077 210 E CA -0.670 55.672 56.400 -0.096 0.000 0.849 210 E CB -0.125 29.543 29.700 -0.054 0.000 1.408 210 E HN -0.132 nan 8.360 nan 0.000 0.457 211 c N -0.097 118.429 118.600 -0.122 0.000 2.398 211 c HA -0.133 4.432 4.570 -0.007 0.000 0.282 211 c C 2.226 176.204 174.090 -0.188 0.000 1.275 211 c CA 1.617 57.834 56.329 -0.185 0.000 1.797 211 c CB -0.916 41.526 42.510 -0.113 0.000 1.991 211 c HN 0.886 nan 8.230 nan 0.000 0.505 212 E N 1.342 121.457 120.200 -0.142 0.000 2.072 212 E HA -0.167 4.178 4.350 -0.007 0.000 0.190 212 E C 2.044 178.587 176.600 -0.095 0.000 0.982 212 E CA 1.498 57.826 56.400 -0.119 0.000 0.803 212 E CB -0.435 29.216 29.700 -0.082 0.000 0.755 212 E HN 0.651 nan 8.360 nan 0.000 0.453 213 E N -0.016 120.133 120.200 -0.085 0.000 2.058 213 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 213 E C 2.115 178.648 176.600 -0.111 0.000 0.997 213 E CA 1.591 57.944 56.400 -0.077 0.000 0.801 213 E CB -0.204 29.456 29.700 -0.066 0.000 0.746 213 E HN 0.384 nan 8.360 nan 0.000 0.450 214 I N 0.429 120.901 120.570 -0.164 0.000 2.163 214 I HA -0.276 3.890 4.170 -0.007 0.000 0.243 214 I C 2.563 178.556 176.117 -0.207 0.000 1.085 214 I CA 0.743 61.910 61.300 -0.222 0.000 1.347 214 I CB -0.237 37.521 38.000 -0.403 0.000 1.044 214 I HN 0.255 nan 8.210 nan 0.000 0.408 215 I N 1.011 121.456 120.570 -0.209 0.000 2.208 215 I HA -0.312 3.853 4.170 -0.007 0.000 0.245 215 I C 2.555 178.608 176.117 -0.107 0.000 1.097 215 I CA 1.822 63.031 61.300 -0.152 0.000 1.363 215 I CB -0.297 37.624 38.000 -0.131 0.000 1.051 215 I HN 0.057 nan 8.210 nan 0.000 0.413 216 R N -0.077 120.362 120.500 -0.101 0.000 2.189 216 R HA -0.064 4.271 4.340 -0.007 0.000 0.218 216 R C 1.819 178.074 176.300 -0.075 0.000 1.074 216 R CA 0.865 56.913 56.100 -0.086 0.000 0.991 216 R CB -0.122 30.126 30.300 -0.087 0.000 0.883 216 R HN 0.314 nan 8.270 nan 0.000 0.457 217 K N -0.819 119.534 120.400 -0.078 0.000 2.444 217 K HA 0.093 4.409 4.320 -0.007 0.000 0.193 217 K C 0.535 177.103 176.600 -0.052 0.000 1.024 217 K CA 0.537 56.786 56.287 -0.062 0.000 1.077 217 K CB 0.962 33.425 32.500 -0.062 0.000 0.833 217 K HN 0.332 nan 8.250 nan 0.000 0.517 218 G N 0.645 109.410 108.800 -0.058 0.000 2.138 218 G HA2 -0.176 3.779 3.960 -0.007 0.000 0.193 218 G HA3 -0.176 3.779 3.960 -0.007 0.000 0.193 218 G C 0.152 175.036 174.900 -0.028 0.000 0.998 218 G CA -0.426 44.649 45.100 -0.041 0.000 0.668 218 G HN 0.365 nan 8.290 nan 0.000 0.516 219 G N 0.673 109.447 108.800 -0.044 0.000 2.546 219 G HA2 0.553 4.509 3.960 -0.007 0.000 0.320 219 G HA3 0.553 4.509 3.960 -0.007 0.000 0.320 219 G C 0.716 175.611 174.900 -0.009 0.000 0.984 219 G CA 0.380 45.484 45.100 0.006 0.000 1.183 219 G HN 0.640 nan 8.290 nan 0.000 0.443 220 E N 1.096 121.309 120.200 0.021 0.000 2.452 220 E HA -0.009 4.337 4.350 -0.007 0.000 0.197 220 E C 0.832 177.454 176.600 0.036 0.000 1.022 220 E CA 0.046 56.453 56.400 0.011 0.000 0.890 220 E CB 0.118 29.817 29.700 -0.000 0.000 0.918 220 E HN 0.440 nan 8.360 nan 0.000 0.496 221 T N -0.836 113.755 114.554 0.062 0.000 2.902 221 T HA 0.360 4.705 4.350 -0.007 0.000 0.283 221 T C 0.071 174.825 174.700 0.089 0.000 1.009 221 T CA -0.805 61.322 62.100 0.044 0.000 1.051 221 T CB 1.819 70.664 68.868 -0.039 0.000 0.999 221 T HN -0.147 nan 8.240 nan 0.000 0.474 222 S N 3.061 118.803 115.700 0.070 0.000 2.416 222 S HA 0.294 4.760 4.470 -0.007 0.000 0.302 222 S C 0.241 174.782 174.600 -0.097 0.000 1.120 222 S CA -0.644 57.574 58.200 0.029 0.000 1.067 222 S CB -0.547 62.748 63.200 0.159 0.000 1.057 222 S HN 0.843 nan 8.310 nan 0.000 0.518 223 E N 2.510 122.514 120.200 -0.327 0.000 2.391 223 E HA 0.406 4.752 4.350 -0.007 0.000 0.256 223 E C -0.819 175.438 176.600 -0.570 0.000 0.975 223 E CA -1.133 55.023 56.400 -0.406 0.000 0.881 223 E CB 0.758 30.290 29.700 -0.280 0.000 1.728 223 E HN 0.407 nan 8.360 nan 0.000 0.446 224 M N 1.370 120.814 119.600 -0.260 0.000 2.217 224 M HA 0.306 4.782 4.480 -0.007 0.000 0.354 224 M C -1.801 174.324 176.300 -0.292 0.000 1.225 224 M CA -0.079 55.148 55.300 -0.122 0.000 1.137 224 M CB 0.189 32.789 32.600 0.000 0.000 1.576 224 M HN 0.565 nan 8.290 nan 0.000 0.461 225 Y N 3.266 123.504 120.300 -0.104 0.000 2.570 225 Y HA 0.512 5.058 4.550 -0.007 0.000 0.345 225 Y C -0.918 174.930 175.900 -0.087 0.000 1.014 225 Y CA -0.931 57.110 58.100 -0.098 0.000 1.063 225 Y CB 1.547 39.938 38.460 -0.115 0.000 1.272 225 Y HN 0.599 nan 8.280 nan 0.000 0.477 226 L N 4.305 125.573 121.223 0.075 0.000 2.255 226 L HA 0.504 4.840 4.340 -0.007 0.000 0.289 226 L C -0.471 176.352 176.870 -0.079 0.000 1.046 226 L CA -0.354 54.474 54.840 -0.020 0.000 0.816 226 L CB -0.212 41.833 42.059 -0.023 0.000 1.197 226 L HN 0.507 nan 8.230 nan 0.000 0.427 227 I N 1.336 121.775 120.570 -0.219 0.000 2.676 227 I HA 0.630 4.795 4.170 -0.007 0.000 0.309 227 I C -0.537 175.342 176.117 -0.396 0.000 0.990 227 I CA -0.723 60.403 61.300 -0.291 0.000 1.168 227 I CB 1.661 39.476 38.000 -0.310 0.000 1.343 227 I HN 0.701 nan 8.210 nan 0.000 0.482 228 Q N 4.501 124.147 119.800 -0.256 0.000 2.695 228 Q HA 0.420 4.756 4.340 -0.007 0.000 0.246 228 Q C -2.422 173.510 176.000 -0.114 0.000 0.961 228 Q CA -1.592 54.098 55.803 -0.188 0.000 0.708 228 Q CB 2.073 30.752 28.738 -0.099 0.000 1.282 228 Q HN 0.483 nan 8.270 nan 0.000 0.482 229 P HA -0.029 nan 4.420 nan 0.000 0.217 229 P C -0.403 176.896 177.300 -0.003 0.000 1.150 229 P CA 1.062 64.146 63.100 -0.025 0.000 0.832 229 P CB 0.327 32.050 31.700 0.038 0.000 0.787 230 D N -3.546 116.863 120.400 0.014 0.000 2.753 230 D HA 0.224 4.860 4.640 -0.007 0.000 0.224 230 D C 0.656 176.966 176.300 0.017 0.000 1.213 230 D CA -0.511 53.498 54.000 0.015 0.000 0.833 230 D CB 1.007 41.822 40.800 0.025 0.000 1.607 230 D HN -0.393 nan 8.370 nan 0.000 0.463 231 S N 0.302 116.007 115.700 0.010 0.000 2.400 231 S HA -0.178 4.287 4.470 -0.007 0.000 0.232 231 S C 1.901 176.513 174.600 0.018 0.000 1.025 231 S CA 1.606 59.812 58.200 0.010 0.000 0.993 231 S CB -0.277 62.926 63.200 0.006 0.000 0.808 231 S HN 0.631 nan 8.310 nan 0.000 0.478 232 S N 1.718 117.431 115.700 0.023 0.000 2.348 232 S HA -0.077 4.389 4.470 -0.007 0.000 0.221 232 S C 1.007 175.628 174.600 0.036 0.000 1.033 232 S CA 0.890 59.106 58.200 0.027 0.000 1.010 232 S CB -1.148 62.068 63.200 0.028 0.000 0.891 232 S HN 0.385 nan 8.310 nan 0.000 0.442 233 V N 1.892 121.835 119.914 0.049 0.000 2.686 233 V HA 0.478 4.593 4.120 -0.007 0.000 0.295 233 V C 0.129 176.267 176.094 0.073 0.000 1.057 233 V CA -1.481 60.860 62.300 0.069 0.000 1.012 233 V CB 0.564 32.449 31.823 0.103 0.000 1.006 233 V HN 0.626 nan 8.190 nan 0.000 0.477 234 K N 3.123 123.571 120.400 0.080 0.000 2.237 234 K HA 0.478 4.793 4.320 -0.007 0.000 0.270 234 K C -2.610 174.056 176.600 0.111 0.000 1.015 234 K CA -1.328 55.002 56.287 0.073 0.000 0.949 234 K CB 0.143 32.680 32.500 0.061 0.000 0.976 234 K HN 0.480 nan 8.250 nan 0.000 0.472 235 P HA -0.042 nan 4.420 nan 0.000 0.267 235 P C -1.414 175.934 177.300 0.080 0.000 1.201 235 P CA 0.238 63.328 63.100 -0.015 0.000 0.775 235 P CB 0.041 31.719 31.700 -0.036 0.000 0.854 236 Y N -1.661 118.637 120.300 -0.004 0.000 2.625 236 Y HA 0.634 5.180 4.550 -0.007 0.000 0.338 236 Y C -0.395 175.498 175.900 -0.012 0.000 1.123 236 Y CA -1.720 56.373 58.100 -0.012 0.000 1.046 236 Y CB 1.136 39.585 38.460 -0.019 0.000 1.299 236 Y HN 0.103 nan 8.280 nan 0.000 0.464 237 R N 1.565 122.179 120.500 0.191 0.000 2.340 237 R HA 0.651 4.987 4.340 -0.007 0.000 0.300 237 R C -1.172 175.203 176.300 0.126 0.000 1.069 237 R CA -0.695 55.456 56.100 0.086 0.000 0.984 237 R CB 1.540 31.852 30.300 0.020 0.000 1.003 237 R HN 0.631 nan 8.270 nan 0.000 0.459 238 V N 3.406 123.374 119.914 0.091 0.000 3.114 238 V HA 0.304 4.420 4.120 -0.007 0.000 0.308 238 V C -1.755 174.446 176.094 0.178 0.000 1.168 238 V CA -0.939 61.444 62.300 0.139 0.000 1.015 238 V CB 2.241 34.191 31.823 0.213 0.000 1.050 238 V HN 0.730 nan 8.190 nan 0.000 0.433 239 Y N 3.847 124.244 120.300 0.161 0.000 2.353 239 Y HA 0.536 5.082 4.550 -0.007 0.000 0.340 239 Y C 0.125 176.173 175.900 0.246 0.000 0.972 239 Y CA -0.346 57.881 58.100 0.212 0.000 1.157 239 Y CB 0.856 39.458 38.460 0.237 0.000 1.157 239 Y HN 0.716 nan 8.280 nan 0.000 0.495 240 c N 5.556 124.135 118.600 -0.036 0.000 2.452 240 c HA 0.193 4.759 4.570 -0.007 0.000 0.379 240 c C -0.019 174.049 174.090 -0.037 0.000 1.275 240 c CA -0.659 55.670 56.329 -0.000 0.000 2.056 240 c CB 0.151 42.558 42.510 -0.173 0.000 2.506 240 c HN 0.735 nan 8.230 nan 0.000 0.560 241 D N 3.302 123.827 120.400 0.208 0.000 2.412 241 D HA 0.267 4.902 4.640 -0.007 0.000 0.224 241 D C 0.462 176.887 176.300 0.209 0.000 1.093 241 D CA -0.338 53.824 54.000 0.270 0.000 0.850 241 D CB 0.754 41.747 40.800 0.321 0.000 1.046 241 D HN 0.323 nan 8.370 nan 0.000 0.507 242 M N 2.761 122.440 119.600 0.130 0.000 2.441 242 M HA 0.136 4.611 4.480 -0.007 0.000 0.244 242 M C 0.837 177.204 176.300 0.113 0.000 1.122 242 M CA 0.331 55.684 55.300 0.089 0.000 1.041 242 M CB -0.728 31.891 32.600 0.031 0.000 1.438 242 M HN 0.356 nan 8.290 nan 0.000 0.484 243 N N -0.293 118.487 118.700 0.134 0.000 2.439 243 N HA 0.011 4.746 4.740 -0.007 0.000 0.176 243 N C 0.022 175.604 175.510 0.120 0.000 1.029 243 N CA 0.367 53.481 53.050 0.108 0.000 0.886 243 N CB 0.180 38.720 38.487 0.087 0.000 1.057 243 N HN 0.129 nan 8.380 nan 0.000 0.437 244 T N 1.980 116.617 114.554 0.139 0.000 2.834 244 T HA 0.062 4.407 4.350 -0.007 0.000 0.298 244 T C -0.269 174.577 174.700 0.243 0.000 0.966 244 T CA -0.065 62.090 62.100 0.091 0.000 1.141 244 T CB 0.445 69.266 68.868 -0.079 0.000 0.905 244 T HN 0.189 nan 8.240 nan 0.000 0.535 245 E N 3.533 123.848 120.200 0.191 0.000 2.202 245 E HA -0.319 4.027 4.350 -0.007 0.000 0.169 245 E C 0.322 177.118 176.600 0.327 0.000 1.536 245 E CA 0.060 56.628 56.400 0.279 0.000 0.664 245 E CB -1.342 28.574 29.700 0.361 0.000 1.064 245 E HN 0.804 nan 8.360 nan 0.000 0.327 246 N N -1.933 116.876 118.700 0.182 0.000 2.815 246 N HA -0.268 4.467 4.740 -0.007 0.000 0.247 246 N C 0.767 176.325 175.510 0.080 0.000 1.030 246 N CA 1.279 54.390 53.050 0.102 0.000 0.881 246 N CB -1.504 37.020 38.487 0.061 0.000 1.134 246 N HN 0.852 nan 8.380 nan 0.000 0.582 247 G N -0.425 108.492 108.800 0.194 0.000 2.633 247 G HA2 0.092 4.047 3.960 -0.007 0.000 0.263 247 G HA3 0.092 4.047 3.960 -0.007 0.000 0.263 247 G C 0.783 175.626 174.900 -0.096 0.000 1.310 247 G CA 1.280 46.483 45.100 0.172 0.000 0.914 247 G HN 1.441 nan 8.290 nan 0.000 0.569 248 G N -2.557 106.190 108.800 -0.088 0.000 2.147 248 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.244 248 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.244 248 G C 0.293 175.053 174.900 -0.233 0.000 1.005 248 G CA 1.022 46.005 45.100 -0.194 0.000 0.713 248 G HN 1.394 nan 8.290 nan 0.000 0.515 249 W N 0.854 122.156 121.300 0.002 0.000 2.331 249 W HA 0.555 5.210 4.660 -0.007 0.000 0.306 249 W C 0.546 177.090 176.519 0.042 0.000 1.162 249 W CA -0.450 56.911 57.345 0.026 0.000 1.232 249 W CB 1.161 30.639 29.460 0.031 0.000 1.235 249 W HN 0.054 nan 8.180 nan 0.000 0.479 250 T N 3.586 118.314 114.554 0.289 0.000 2.727 250 T HA 0.218 4.564 4.350 -0.007 0.000 0.298 250 T C 0.036 174.888 174.700 0.253 0.000 0.942 250 T CA -0.644 61.591 62.100 0.226 0.000 0.997 250 T CB 0.383 69.339 68.868 0.146 0.000 0.917 250 T HN 0.047 nan 8.240 nan 0.000 0.487 251 V N 5.943 126.024 119.914 0.278 0.000 2.479 251 V HA 0.112 4.227 4.120 -0.007 0.000 0.281 251 V C 1.476 177.608 176.094 0.063 0.000 1.031 251 V CA 0.114 62.518 62.300 0.173 0.000 1.038 251 V CB -0.133 31.825 31.823 0.226 0.000 0.981 251 V HN 0.909 nan 8.190 nan 0.000 0.478 252 I N 0.960 121.473 120.570 -0.095 0.000 3.939 252 I HA 0.369 4.534 4.170 -0.007 0.000 0.313 252 I C 0.675 176.479 176.117 -0.521 0.000 1.274 252 I CA 0.549 61.696 61.300 -0.256 0.000 1.301 252 I CB 0.423 38.312 38.000 -0.183 0.000 1.105 252 I HN 0.563 nan 8.210 nan 0.000 0.427 253 Q N 1.970 121.548 119.800 -0.370 0.000 2.340 253 Q HA 0.426 4.762 4.340 -0.007 0.000 0.276 253 Q C -2.029 173.831 176.000 -0.234 0.000 1.048 253 Q CA -0.486 55.201 55.803 -0.194 0.000 0.832 253 Q CB 2.789 31.668 28.738 0.234 0.000 1.373 253 Q HN 0.381 nan 8.270 nan 0.000 0.409 254 N N 1.533 120.120 118.700 -0.189 0.000 2.371 254 N HA 0.474 5.209 4.740 -0.007 0.000 0.280 254 N C -1.901 173.568 175.510 -0.067 0.000 1.084 254 N CA -0.384 52.576 53.050 -0.149 0.000 0.892 254 N CB 1.278 39.650 38.487 -0.190 0.000 1.653 254 N HN 0.446 nan 8.380 nan 0.000 0.480 255 R N 2.087 122.521 120.500 -0.111 0.000 2.621 255 R HA 0.403 4.739 4.340 -0.007 0.000 0.284 255 R C -0.211 176.016 176.300 -0.122 0.000 0.998 255 R CA -0.450 55.573 56.100 -0.128 0.000 0.895 255 R CB 1.577 31.797 30.300 -0.134 0.000 1.195 255 R HN 0.922 nan 8.270 nan 0.000 0.450 256 Q N -0.684 119.001 119.800 -0.192 0.000 2.038 256 Q HA 0.104 4.440 4.340 -0.007 0.000 0.202 256 Q C -0.744 175.111 176.000 -0.242 0.000 0.690 256 Q CA -0.031 55.671 55.803 -0.168 0.000 0.834 256 Q CB 0.669 29.333 28.738 -0.124 0.000 1.250 256 Q HN 0.559 nan 8.270 nan 0.000 0.430 257 D N 0.064 120.194 120.400 -0.450 0.000 2.904 257 D HA 0.472 5.107 4.640 -0.007 0.000 0.290 257 D C 0.168 175.842 176.300 -1.044 0.000 1.180 257 D CA -0.295 53.434 54.000 -0.451 0.000 1.065 257 D CB 0.328 41.107 40.800 -0.036 0.000 1.386 257 D HN 0.069 nan 8.370 nan 0.000 0.599 258 G N -1.179 107.384 108.800 -0.394 0.000 3.936 258 G HA2 0.252 4.207 3.960 -0.007 0.000 0.296 258 G HA3 0.252 4.207 3.960 -0.007 0.000 0.296 258 G C 0.701 175.595 174.900 -0.011 0.000 1.121 258 G CA 0.185 45.163 45.100 -0.203 0.000 0.899 258 G HN 0.407 nan 8.290 nan 0.000 0.542 259 S N -0.783 114.904 115.700 -0.022 0.000 2.428 259 S HA 0.069 4.534 4.470 -0.007 0.000 0.230 259 S C 0.737 175.389 174.600 0.087 0.000 1.014 259 S CA 0.309 58.534 58.200 0.041 0.000 0.957 259 S CB 0.188 63.407 63.200 0.032 0.000 0.784 259 S HN 0.031 nan 8.310 nan 0.000 0.499 260 V N 2.532 122.539 119.914 0.156 0.000 2.495 260 V HA 0.396 4.512 4.120 -0.007 0.000 0.298 260 V C -0.477 175.770 176.094 0.255 0.000 1.031 260 V CA -1.113 61.301 62.300 0.191 0.000 0.871 260 V CB 1.666 33.629 31.823 0.233 0.000 0.988 260 V HN 0.216 nan 8.190 nan 0.000 0.432 261 D N 2.067 122.528 120.400 0.103 0.000 2.455 261 D HA 0.132 4.767 4.640 -0.007 0.000 0.241 261 D C -0.010 176.283 176.300 -0.013 0.000 1.138 261 D CA 0.410 54.455 54.000 0.074 0.000 0.877 261 D CB 0.878 41.657 40.800 -0.036 0.000 1.187 261 D HN 0.405 nan 8.370 nan 0.000 0.451 262 F N 0.647 120.622 119.950 0.041 0.000 2.728 262 F HA 0.278 4.800 4.527 -0.008 0.000 0.314 262 F C 1.894 177.775 175.800 0.135 0.000 1.094 262 F CA -0.347 57.717 58.000 0.107 0.000 1.217 262 F CB 0.792 39.955 39.000 0.272 0.000 1.056 262 F HN 0.454 nan 8.300 nan 0.000 0.577 263 G N 1.955 110.895 108.800 0.232 0.000 3.102 263 G HA2 0.274 4.229 3.960 -0.007 0.000 0.264 263 G HA3 0.274 4.229 3.960 -0.007 0.000 0.264 263 G C 0.260 175.336 174.900 0.294 0.000 0.788 263 G CA -0.204 45.065 45.100 0.281 0.000 2.029 263 G HN 0.092 nan 8.290 nan 0.000 0.608 264 R N 0.306 120.946 120.500 0.233 0.000 2.787 264 R HA 0.401 4.737 4.340 -0.007 0.000 0.271 264 R C 0.398 176.751 176.300 0.088 0.000 0.993 264 R CA -0.821 55.308 56.100 0.048 0.000 0.993 264 R CB 1.966 31.962 30.300 -0.507 0.000 1.155 264 R HN 0.253 nan 8.270 nan 0.000 0.486 265 K N 0.494 120.816 120.400 -0.131 0.000 2.202 265 K HA -0.075 4.241 4.320 -0.007 0.000 0.238 265 K C 0.986 177.673 176.600 0.145 0.000 1.070 265 K CA -0.132 56.015 56.287 -0.234 0.000 0.859 265 K CB 0.335 32.725 32.500 -0.183 0.000 1.140 265 K HN 0.548 nan 8.250 nan 0.000 0.515 266 W N 1.371 122.668 121.300 -0.005 0.000 2.378 266 W HA -0.234 4.421 4.660 -0.008 0.000 0.313 266 W C 1.519 178.146 176.519 0.180 0.000 1.197 266 W CA 2.116 59.541 57.345 0.134 0.000 1.304 266 W CB -0.324 29.190 29.460 0.090 0.000 1.148 266 W HN 0.725 nan 8.180 nan 0.000 0.494 267 D N -0.275 120.286 120.400 0.268 0.000 2.092 267 D HA -0.187 4.448 4.640 -0.007 0.000 0.193 267 D C -0.754 175.589 176.300 0.072 0.000 0.994 267 D CA 2.147 56.240 54.000 0.156 0.000 0.828 267 D CB -1.244 39.650 40.800 0.157 0.000 0.963 267 D HN 0.003 nan 8.370 nan 0.000 0.450 268 P HA -0.124 nan 4.420 nan 0.000 0.218 268 P C 0.780 178.161 177.300 0.135 0.000 1.148 268 P CA 1.051 64.181 63.100 0.051 0.000 0.822 268 P CB -0.122 31.523 31.700 -0.091 0.000 0.784 269 Y N 0.139 120.474 120.300 0.058 0.000 2.373 269 Y HA -0.100 4.445 4.550 -0.008 0.000 0.293 269 Y C 2.491 178.299 175.900 -0.153 0.000 1.129 269 Y CA 1.312 59.418 58.100 0.011 0.000 1.226 269 Y CB -0.346 38.038 38.460 -0.127 0.000 1.000 269 Y HN -0.109 nan 8.280 nan 0.000 0.549 270 K N -0.286 120.030 120.400 -0.139 0.000 2.031 270 K HA -0.174 4.142 4.320 -0.007 0.000 0.205 270 K C 1.803 178.342 176.600 -0.102 0.000 1.049 270 K CA 1.397 57.551 56.287 -0.222 0.000 0.939 270 K CB 0.007 32.426 32.500 -0.134 0.000 0.717 270 K HN 0.162 nan 8.250 nan 0.000 0.438 271 Q N 0.031 119.816 119.800 -0.025 0.000 2.245 271 Q HA 0.092 4.428 4.340 -0.007 0.000 0.201 271 Q C 0.608 176.578 176.000 -0.049 0.000 0.955 271 Q CA 1.100 56.886 55.803 -0.028 0.000 0.870 271 Q CB 0.294 29.038 28.738 0.009 0.000 0.945 271 Q HN 0.565 nan 8.270 nan 0.000 0.461 272 G N 1.102 109.911 108.800 0.014 0.000 2.712 272 G HA2 -0.026 3.929 3.960 -0.007 0.000 0.686 272 G HA3 -0.026 3.929 3.960 -0.007 0.000 0.686 272 G C -0.775 174.151 174.900 0.042 0.000 1.181 272 G CA -0.372 44.708 45.100 -0.034 0.000 0.762 272 G HN 0.234 nan 8.290 nan 0.000 0.641 273 F N -0.595 119.327 119.950 -0.048 0.000 2.686 273 F HA 0.944 5.467 4.527 -0.006 0.000 0.311 273 F C 0.696 176.453 175.800 -0.072 0.000 1.128 273 F CA -0.177 57.755 58.000 -0.113 0.000 0.946 273 F CB 1.220 40.077 39.000 -0.238 0.000 1.336 273 F HN 2.516 nan 8.300 nan 0.000 0.457 274 G N 1.403 110.321 108.800 0.196 0.000 2.582 274 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.222 274 G HA3 -0.011 3.945 3.960 -0.007 0.000 0.222 274 G C -2.018 172.926 174.900 0.074 0.000 1.311 274 G CA -0.797 44.388 45.100 0.141 0.000 0.915 274 G HN 1.000 nan 8.290 nan 0.000 0.528 275 N N 0.173 118.923 118.700 0.084 0.000 2.408 275 N HA 0.400 5.136 4.740 -0.007 0.000 0.280 275 N C 1.275 176.754 175.510 -0.051 0.000 1.002 275 N CA -0.188 52.871 53.050 0.015 0.000 0.907 275 N CB 2.120 40.628 38.487 0.035 0.000 1.161 275 N HN 0.366 nan 8.380 nan 0.000 0.488 276 V N 0.886 120.652 119.914 -0.247 0.000 2.453 276 V HA 0.020 4.135 4.120 -0.007 0.000 0.247 276 V C 0.879 176.883 176.094 -0.151 0.000 1.048 276 V CA 1.496 63.453 62.300 -0.572 0.000 1.049 276 V CB -0.342 31.155 31.823 -0.542 0.000 0.672 276 V HN 0.855 nan 8.190 nan 0.000 0.457 277 A N -0.812 121.992 122.820 -0.026 0.000 2.594 277 A HA 0.658 4.974 4.320 -0.007 0.000 0.296 277 A C -0.318 177.293 177.584 0.045 0.000 1.061 277 A CA 0.094 52.175 52.037 0.073 0.000 0.689 277 A CB 1.419 20.532 19.000 0.188 0.000 1.280 277 A HN 0.229 nan 8.150 nan 0.000 0.406 278 T N -0.845 113.737 114.554 0.048 0.000 2.942 278 T HA 0.627 4.973 4.350 -0.007 0.000 0.289 278 T C -0.158 174.553 174.700 0.018 0.000 1.044 278 T CA -0.842 61.272 62.100 0.024 0.000 1.023 278 T CB 0.901 69.776 68.868 0.011 0.000 1.123 278 T HN 0.568 nan 8.240 nan 0.000 0.512 279 N N 1.225 119.917 118.700 -0.013 0.000 2.492 279 N HA 0.210 4.945 4.740 -0.007 0.000 0.262 279 N C 1.412 176.881 175.510 -0.068 0.000 1.202 279 N CA 0.117 53.133 53.050 -0.055 0.000 0.926 279 N CB 0.747 39.195 38.487 -0.065 0.000 1.078 279 N HN 0.836 nan 8.380 nan 0.000 0.454 280 T N -1.489 112.988 114.554 -0.128 0.000 3.113 280 T HA -0.051 4.295 4.350 -0.007 0.000 0.263 280 T C 0.029 174.671 174.700 -0.095 0.000 1.143 280 T CA 0.071 62.108 62.100 -0.104 0.000 1.090 280 T CB -0.338 68.445 68.868 -0.143 0.000 0.922 280 T HN 0.712 nan 8.240 nan 0.000 0.521 281 D N -0.043 120.294 120.400 -0.105 0.000 7.320 281 D HA 0.074 4.710 4.640 -0.007 0.000 0.246 281 D C 0.930 177.178 176.300 -0.087 0.000 2.057 281 D CA 1.372 55.326 54.000 -0.076 0.000 1.893 281 D CB -1.184 39.589 40.800 -0.044 0.000 0.755 281 D HN 0.796 nan 8.370 nan 0.000 0.463 282 G N 2.622 111.376 108.800 -0.077 0.000 2.155 282 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.257 282 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.257 282 G C 0.030 174.868 174.900 -0.104 0.000 0.983 282 G CA 0.908 45.965 45.100 -0.071 0.000 0.676 282 G HN 0.613 nan 8.290 nan 0.000 0.528 283 K N -0.225 120.076 120.400 -0.165 0.000 2.508 283 K HA 0.313 4.628 4.320 -0.007 0.000 0.260 283 K C 0.851 177.306 176.600 -0.242 0.000 0.949 283 K CA -0.337 55.791 56.287 -0.266 0.000 0.834 283 K CB 1.096 33.258 32.500 -0.564 0.000 1.365 283 K HN 0.252 nan 8.250 nan 0.000 0.437 284 N N 0.191 118.787 118.700 -0.173 0.000 2.422 284 N HA -0.053 4.683 4.740 -0.007 0.000 0.181 284 N C 0.085 175.582 175.510 -0.023 0.000 1.080 284 N CA 0.234 53.244 53.050 -0.067 0.000 0.893 284 N CB 0.032 38.520 38.487 0.002 0.000 0.973 284 N HN 0.536 nan 8.380 nan 0.000 0.456 285 Y N -0.283 119.998 120.300 -0.032 0.000 2.419 285 Y HA 0.608 5.153 4.550 -0.007 0.000 0.328 285 Y C -0.442 175.440 175.900 -0.030 0.000 1.162 285 Y CA -1.921 56.151 58.100 -0.048 0.000 1.174 285 Y CB 0.671 39.085 38.460 -0.076 0.000 1.228 285 Y HN -0.158 nan 8.280 nan 0.000 0.473 286 c N 3.241 121.941 118.600 0.167 0.000 2.135 286 c HA 0.451 5.017 4.570 -0.007 0.000 0.345 286 c C 1.443 175.680 174.090 0.246 0.000 1.067 286 c CA 0.027 56.427 56.329 0.119 0.000 1.517 286 c CB -0.701 41.859 42.510 0.084 0.000 1.923 286 c HN 1.134 nan 8.230 nan 0.000 0.466 287 G N 2.484 111.449 108.800 0.274 0.000 3.088 287 G HA2 0.283 4.238 3.960 -0.007 0.000 0.217 287 G HA3 0.283 4.238 3.960 -0.007 0.000 0.217 287 G C 0.259 175.397 174.900 0.397 0.000 1.159 287 G CA 0.126 45.452 45.100 0.376 0.000 0.760 287 G HN 0.617 nan 8.290 nan 0.000 0.550 288 L N 1.356 122.747 121.223 0.280 0.000 2.334 288 L HA 0.451 4.786 4.340 -0.007 0.000 0.273 288 L C -2.277 174.610 176.870 0.027 0.000 1.013 288 L CA -2.364 52.565 54.840 0.148 0.000 0.816 288 L CB 2.811 44.901 42.059 0.051 0.000 1.278 288 L HN -0.125 nan 8.230 nan 0.000 0.431 289 P HA 0.227 nan 4.420 nan 0.000 0.286 289 P C -0.358 176.874 177.300 -0.112 0.000 1.261 289 P CA -0.275 62.549 63.100 -0.460 0.000 0.821 289 P CB 1.347 32.497 31.700 -0.918 0.000 1.013 290 G N 1.379 110.194 108.800 0.025 0.000 2.543 290 G HA2 0.237 4.193 3.960 -0.007 0.000 0.290 290 G HA3 0.237 4.193 3.960 -0.007 0.000 0.290 290 G C -0.625 174.376 174.900 0.169 0.000 1.310 290 G CA -0.606 44.544 45.100 0.083 0.000 1.025 290 G HN 0.456 nan 8.290 nan 0.000 0.502 291 E N 0.039 120.339 120.200 0.168 0.000 2.194 291 E HA 0.356 4.702 4.350 -0.007 0.000 0.284 291 E C -1.284 175.525 176.600 0.349 0.000 1.035 291 E CA 0.026 56.566 56.400 0.232 0.000 0.836 291 E CB 1.125 30.969 29.700 0.240 0.000 1.070 291 E HN 0.484 nan 8.360 nan 0.000 0.401 292 Y N 0.534 120.926 120.300 0.154 0.000 2.581 292 Y HA 0.439 4.985 4.550 -0.008 0.000 0.337 292 Y C -1.671 174.248 175.900 0.033 0.000 1.108 292 Y CA -1.498 56.601 58.100 -0.003 0.000 1.033 292 Y CB 1.049 39.471 38.460 -0.063 0.000 1.318 292 Y HN 0.536 nan 8.280 nan 0.000 0.459 293 W N 6.775 127.719 121.300 -0.592 0.000 2.376 293 W HA 0.326 4.982 4.660 -0.007 0.000 0.312 293 W C -0.041 176.284 176.519 -0.323 0.000 1.060 293 W CA -0.958 56.042 57.345 -0.575 0.000 1.221 293 W CB 2.043 30.851 29.460 -1.087 0.000 1.281 293 W HN 0.937 nan 8.180 nan 0.000 0.456 294 L N 5.678 126.579 121.223 -0.537 0.000 2.079 294 L HA 0.091 4.427 4.340 -0.007 0.000 0.210 294 L C 0.863 177.495 176.870 -0.398 0.000 1.081 294 L CA 2.680 57.355 54.840 -0.274 0.000 0.752 294 L CB -0.790 41.125 42.059 -0.241 0.000 0.896 294 L HN 0.674 nan 8.230 nan 0.000 0.433 295 G N -1.691 106.722 108.800 -0.645 0.000 3.014 295 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.683 295 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.683 295 G C 0.019 174.703 174.900 -0.360 0.000 1.271 295 G CA -0.047 44.874 45.100 -0.298 0.000 0.843 295 G HN 0.317 nan 8.290 nan 0.000 0.612 296 N N 0.541 119.034 118.700 -0.344 0.000 2.043 296 N HA -0.121 4.615 4.740 -0.007 0.000 0.193 296 N C 1.713 176.934 175.510 -0.482 0.000 1.037 296 N CA 1.490 54.128 53.050 -0.687 0.000 0.851 296 N CB -0.061 37.366 38.487 -1.767 0.000 1.027 296 N HN 0.598 nan 8.380 nan 0.000 0.422 297 D N 0.853 121.065 120.400 -0.313 0.000 2.157 297 D HA -0.183 4.453 4.640 -0.007 0.000 0.191 297 D C 1.720 177.967 176.300 -0.088 0.000 1.004 297 D CA 1.333 55.297 54.000 -0.061 0.000 0.854 297 D CB -0.100 40.690 40.800 -0.018 0.000 0.936 297 D HN 0.332 nan 8.370 nan 0.000 0.446 298 K N -0.100 120.192 120.400 -0.179 0.000 2.057 298 K HA -0.020 4.295 4.320 -0.007 0.000 0.206 298 K C 2.429 178.967 176.600 -0.104 0.000 1.050 298 K CA 0.544 56.726 56.287 -0.174 0.000 0.935 298 K CB -0.036 32.232 32.500 -0.386 0.000 0.715 298 K HN 0.185 nan 8.250 nan 0.000 0.439 299 I N 0.880 121.350 120.570 -0.166 0.000 2.226 299 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 299 I C 2.705 178.770 176.117 -0.088 0.000 1.100 299 I CA 0.926 62.155 61.300 -0.118 0.000 1.374 299 I CB -0.250 37.659 38.000 -0.151 0.000 1.057 299 I HN 0.156 nan 8.210 nan 0.000 0.413 300 S N 0.201 115.860 115.700 -0.069 0.000 2.351 300 S HA -0.299 4.167 4.470 -0.007 0.000 0.220 300 S C 2.138 176.722 174.600 -0.027 0.000 1.035 300 S CA 1.763 59.951 58.200 -0.020 0.000 1.031 300 S CB -0.349 62.911 63.200 0.101 0.000 0.928 300 S HN 0.415 nan 8.310 nan 0.000 0.433 301 Q N 0.464 120.264 119.800 -0.000 0.000 2.135 301 Q HA -0.115 4.221 4.340 -0.007 0.000 0.204 301 Q C 2.245 178.246 176.000 0.002 0.000 0.981 301 Q CA 1.538 57.349 55.803 0.013 0.000 0.856 301 Q CB -0.494 28.265 28.738 0.035 0.000 0.902 301 Q HN 0.642 nan 8.270 nan 0.000 0.425 302 L N 0.291 121.514 121.223 0.001 0.000 2.046 302 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 302 L C 2.607 179.456 176.870 -0.035 0.000 1.077 302 L CA 1.876 56.719 54.840 0.005 0.000 0.747 302 L CB -0.617 41.464 42.059 0.037 0.000 0.896 302 L HN 0.345 nan 8.230 nan 0.000 0.432 303 T N -3.167 111.332 114.554 -0.092 0.000 2.951 303 T HA -0.119 4.226 4.350 -0.007 0.000 0.268 303 T C 1.761 176.393 174.700 -0.112 0.000 1.073 303 T CA 0.496 62.504 62.100 -0.153 0.000 1.134 303 T CB -0.241 68.407 68.868 -0.367 0.000 0.884 303 T HN 0.294 nan 8.240 nan 0.000 0.479 304 R N 0.233 120.684 120.500 -0.081 0.000 2.320 304 R HA 0.378 4.714 4.340 -0.007 0.000 0.211 304 R C 1.926 178.208 176.300 -0.030 0.000 0.931 304 R CA 0.024 56.094 56.100 -0.051 0.000 1.071 304 R CB -0.273 30.009 30.300 -0.031 0.000 1.025 304 R HN 0.412 nan 8.270 nan 0.000 0.495 305 M N -0.048 119.534 119.600 -0.030 0.000 2.419 305 M HA 0.066 4.542 4.480 -0.007 0.000 0.264 305 M C 0.770 177.055 176.300 -0.025 0.000 1.082 305 M CA 0.692 55.980 55.300 -0.020 0.000 1.119 305 M CB 0.467 33.056 32.600 -0.018 0.000 1.398 305 M HN 0.293 nan 8.290 nan 0.000 0.453 306 G N -0.127 108.651 108.800 -0.035 0.000 2.321 306 G HA2 0.168 4.124 3.960 -0.007 0.000 0.298 306 G HA3 0.168 4.124 3.960 -0.007 0.000 0.298 306 G C -3.122 171.754 174.900 -0.041 0.000 1.385 306 G CA -1.175 43.904 45.100 -0.035 0.000 0.856 306 G HN -0.176 nan 8.290 nan 0.000 0.584 307 P HA 0.205 nan 4.420 nan 0.000 0.255 307 P C -0.227 177.073 177.300 0.001 0.000 1.161 307 P CA 0.759 63.862 63.100 0.004 0.000 0.768 307 P CB 0.274 32.023 31.700 0.082 0.000 0.746 308 T N 3.248 117.807 114.554 0.009 0.000 2.824 308 T HA 0.333 4.679 4.350 -0.007 0.000 0.282 308 T C 0.069 174.854 174.700 0.141 0.000 0.993 308 T CA -0.722 61.409 62.100 0.053 0.000 0.967 308 T CB 1.384 70.269 68.868 0.028 0.000 0.960 308 T HN 0.402 nan 8.240 nan 0.000 0.441 309 E N 2.580 122.901 120.200 0.200 0.000 2.222 309 E HA 0.697 5.043 4.350 -0.007 0.000 0.272 309 E C -1.149 175.692 176.600 0.402 0.000 0.982 309 E CA -1.052 55.518 56.400 0.284 0.000 0.842 309 E CB 1.444 31.360 29.700 0.360 0.000 1.144 309 E HN 0.298 nan 8.360 nan 0.000 0.397 310 L N 2.655 124.083 121.223 0.342 0.000 2.346 310 L HA 0.433 4.768 4.340 -0.007 0.000 0.276 310 L C -1.721 175.154 176.870 0.009 0.000 1.006 310 L CA -1.013 53.917 54.840 0.150 0.000 0.817 310 L CB 1.772 43.685 42.059 -0.243 0.000 1.272 310 L HN 0.652 nan 8.230 nan 0.000 0.421 311 L N 6.527 127.619 121.223 -0.220 0.000 2.345 311 L HA 0.599 4.935 4.340 -0.007 0.000 0.274 311 L C -1.210 175.379 176.870 -0.469 0.000 0.999 311 L CA -0.125 54.328 54.840 -0.645 0.000 0.849 311 L CB 1.005 42.244 42.059 -1.366 0.000 1.220 311 L HN 0.541 nan 8.230 nan 0.000 0.422 312 I N 4.510 124.857 120.570 -0.370 0.000 2.331 312 I HA 0.374 4.540 4.170 -0.007 0.000 0.292 312 I C 0.030 175.878 176.117 -0.449 0.000 0.998 312 I CA -0.284 60.817 61.300 -0.332 0.000 1.267 312 I CB 1.228 39.087 38.000 -0.234 0.000 1.386 312 I HN 0.606 nan 8.210 nan 0.000 0.476 313 E N 7.593 127.547 120.200 -0.411 0.000 2.244 313 E HA 0.777 5.123 4.350 -0.007 0.000 0.266 313 E C -0.826 175.545 176.600 -0.382 0.000 0.914 313 E CA -0.932 55.221 56.400 -0.412 0.000 0.794 313 E CB 2.667 32.152 29.700 -0.359 0.000 1.210 313 E HN 0.525 nan 8.360 nan 0.000 0.414 314 M N -0.375 118.987 119.600 -0.397 0.000 2.643 314 M HA 0.551 5.026 4.480 -0.007 0.000 0.276 314 M C -1.694 174.449 176.300 -0.262 0.000 1.200 314 M CA -0.818 54.291 55.300 -0.318 0.000 0.863 314 M CB 2.538 34.926 32.600 -0.354 0.000 1.711 314 M HN 0.410 nan 8.290 nan 0.000 0.492 315 E N 1.791 121.924 120.200 -0.112 0.000 2.290 315 E HA 0.360 4.705 4.350 -0.007 0.000 0.274 315 E C -1.753 174.910 176.600 0.106 0.000 0.889 315 E CA -0.617 55.772 56.400 -0.018 0.000 0.760 315 E CB 2.170 31.810 29.700 -0.100 0.000 1.206 315 E HN 0.792 nan 8.360 nan 0.000 0.419 316 D N 1.769 122.363 120.400 0.323 0.000 2.411 316 D HA 0.023 4.658 4.640 -0.007 0.000 0.251 316 D C 0.427 176.813 176.300 0.143 0.000 1.201 316 D CA -0.319 53.910 54.000 0.381 0.000 0.996 316 D CB 0.375 41.400 40.800 0.375 0.000 1.101 316 D HN 0.523 nan 8.370 nan 0.000 0.504 317 W N -0.519 120.898 121.300 0.196 0.000 2.961 317 W HA 0.121 4.777 4.660 -0.007 0.000 0.240 317 W C 1.465 178.010 176.519 0.043 0.000 1.305 317 W CA 0.138 57.498 57.345 0.024 0.000 1.465 317 W CB -0.014 29.399 29.460 -0.077 0.000 1.135 317 W HN 0.316 nan 8.180 nan 0.000 0.688 318 K N -0.748 119.797 120.400 0.243 0.000 2.387 318 K HA 0.306 4.622 4.320 -0.007 0.000 0.203 318 K C 1.425 178.085 176.600 0.099 0.000 1.030 318 K CA 0.526 56.903 56.287 0.150 0.000 1.099 318 K CB 0.802 33.375 32.500 0.121 0.000 0.863 318 K HN 0.040 nan 8.250 nan 0.000 0.529 319 G N 1.194 110.045 108.800 0.085 0.000 2.213 319 G HA2 -0.199 3.756 3.960 -0.007 0.000 0.226 319 G HA3 -0.199 3.756 3.960 -0.007 0.000 0.226 319 G C -0.373 174.567 174.900 0.067 0.000 0.992 319 G CA -0.267 44.862 45.100 0.050 0.000 0.632 319 G HN 0.272 nan 8.290 nan 0.000 0.511 320 D N 2.052 122.526 120.400 0.123 0.000 2.424 320 D HA 0.446 5.081 4.640 -0.007 0.000 0.244 320 D C 0.657 177.071 176.300 0.191 0.000 1.134 320 D CA 0.663 54.764 54.000 0.169 0.000 0.881 320 D CB 0.857 41.806 40.800 0.249 0.000 1.191 320 D HN 0.695 nan 8.370 nan 0.000 0.445 321 K N -0.307 120.120 120.400 0.045 0.000 2.422 321 K HA 0.675 4.991 4.320 -0.007 0.000 0.251 321 K C -0.560 175.847 176.600 -0.322 0.000 0.933 321 K CA -1.001 55.198 56.287 -0.146 0.000 0.798 321 K CB 2.152 34.564 32.500 -0.148 0.000 1.238 321 K HN 0.237 nan 8.250 nan 0.000 0.428 322 V N -1.742 117.783 119.914 -0.649 0.000 3.158 322 V HA 0.728 4.843 4.120 -0.007 0.000 0.311 322 V C -1.274 174.451 176.094 -0.615 0.000 1.181 322 V CA -1.088 60.799 62.300 -0.688 0.000 1.054 322 V CB 1.816 32.973 31.823 -1.111 0.000 1.085 322 V HN 1.007 nan 8.190 nan 0.000 0.446 323 K N 0.904 121.001 120.400 -0.505 0.000 2.508 323 K HA 0.909 5.224 4.320 -0.007 0.000 0.260 323 K C -1.047 175.312 176.600 -0.402 0.000 0.949 323 K CA -0.449 55.561 56.287 -0.461 0.000 0.834 323 K CB 2.534 34.812 32.500 -0.370 0.000 1.365 323 K HN 1.418 nan 8.250 nan 0.000 0.437 324 A N 2.608 125.180 122.820 -0.413 0.000 2.709 324 A HA 0.257 4.573 4.320 -0.007 0.000 0.332 324 A C -1.077 176.266 177.584 -0.403 0.000 1.241 324 A CA -0.675 51.201 52.037 -0.269 0.000 0.782 324 A CB -0.004 18.966 19.000 -0.050 0.000 1.109 324 A HN 0.716 nan 8.150 nan 0.000 0.472 325 H N 0.754 119.488 119.070 -0.561 0.000 2.707 325 H HA 0.367 4.919 4.556 -0.007 0.000 0.359 325 H C -1.364 173.600 175.328 -0.607 0.000 1.113 325 H CA 1.125 56.908 56.048 -0.443 0.000 1.422 325 H CB 0.528 30.080 29.762 -0.349 0.000 1.443 325 H HN 0.543 nan 8.280 nan 0.000 0.591 326 Y N 0.780 121.208 120.300 0.215 0.000 2.354 326 Y HA 0.195 4.741 4.550 -0.008 0.000 0.330 326 Y C 1.178 177.150 175.900 0.121 0.000 1.011 326 Y CA -0.412 57.777 58.100 0.148 0.000 1.099 326 Y CB 2.022 40.541 38.460 0.098 0.000 1.179 326 Y HN 0.792 nan 8.280 nan 0.000 0.442 327 G N 1.942 110.809 108.800 0.112 0.000 2.408 327 G HA2 0.134 4.089 3.960 -0.007 0.000 0.217 327 G HA3 0.134 4.089 3.960 -0.007 0.000 0.217 327 G C 0.602 175.306 174.900 -0.327 0.000 1.150 327 G CA 0.737 45.699 45.100 -0.229 0.000 0.776 327 G HN 0.834 nan 8.290 nan 0.000 0.542 328 G N -1.036 107.707 108.800 -0.095 0.000 2.513 328 G HA2 0.524 4.480 3.960 -0.007 0.000 0.317 328 G HA3 0.524 4.480 3.960 -0.007 0.000 0.317 328 G C -1.909 173.067 174.900 0.127 0.000 1.277 328 G CA -0.680 44.393 45.100 -0.045 0.000 0.955 328 G HN 0.185 nan 8.290 nan 0.000 0.484 329 F N 2.201 122.111 119.950 -0.066 0.000 2.588 329 F HA 0.704 5.226 4.527 -0.008 0.000 0.318 329 F C -0.525 175.223 175.800 -0.088 0.000 1.155 329 F CA -0.923 57.025 58.000 -0.087 0.000 0.967 329 F CB 2.119 41.097 39.000 -0.036 0.000 1.236 329 F HN 0.673 nan 8.300 nan 0.000 0.455 330 T N 2.820 117.047 114.554 -0.544 0.000 2.952 330 T HA 0.772 5.117 4.350 -0.007 0.000 0.305 330 T C -1.760 172.604 174.700 -0.559 0.000 1.064 330 T CA -0.846 60.932 62.100 -0.536 0.000 1.008 330 T CB 1.474 70.201 68.868 -0.236 0.000 1.078 330 T HN 0.492 nan 8.240 nan 0.000 0.459 331 V N 3.432 123.081 119.914 -0.441 0.000 2.482 331 V HA 0.408 4.524 4.120 -0.007 0.000 0.295 331 V C -0.256 175.844 176.094 0.009 0.000 1.026 331 V CA -0.897 61.304 62.300 -0.165 0.000 0.856 331 V CB 1.711 33.493 31.823 -0.067 0.000 1.001 331 V HN 0.890 nan 8.190 nan 0.000 0.424 332 Q N 2.628 122.489 119.800 0.103 0.000 2.500 332 Q HA 0.242 4.578 4.340 -0.007 0.000 0.215 332 Q C 0.275 176.414 176.000 0.232 0.000 1.062 332 Q CA -0.216 55.666 55.803 0.132 0.000 0.996 332 Q CB 0.630 29.444 28.738 0.127 0.000 1.239 332 Q HN 0.957 nan 8.270 nan 0.000 0.578 333 N N -1.147 117.644 118.700 0.151 0.000 2.322 333 N HA -0.050 4.685 4.740 -0.007 0.000 0.270 333 N C 0.693 176.127 175.510 -0.127 0.000 1.286 333 N CA -0.205 52.931 53.050 0.143 0.000 0.948 333 N CB 0.407 38.947 38.487 0.088 0.000 1.164 333 N HN 0.632 nan 8.380 nan 0.000 0.551 334 E N -1.078 118.953 120.200 -0.283 0.000 2.110 334 E HA -0.185 4.160 4.350 -0.007 0.000 0.193 334 E C 1.618 178.073 176.600 -0.241 0.000 0.988 334 E CA 1.168 57.206 56.400 -0.604 0.000 0.804 334 E CB -0.352 29.248 29.700 -0.165 0.000 0.745 334 E HN 0.687 nan 8.360 nan 0.000 0.458 335 A N 0.696 123.452 122.820 -0.107 0.000 2.125 335 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 335 A C 1.454 178.996 177.584 -0.070 0.000 1.156 335 A CA 0.904 52.900 52.037 -0.068 0.000 0.671 335 A CB -0.096 18.886 19.000 -0.030 0.000 0.794 335 A HN 0.214 nan 8.150 nan 0.000 0.459 336 N N -0.543 118.127 118.700 -0.051 0.000 2.275 336 N HA 0.120 4.855 4.740 -0.007 0.000 0.236 336 N C -0.687 174.874 175.510 0.085 0.000 1.154 336 N CA -0.004 53.063 53.050 0.029 0.000 0.866 336 N CB 0.489 39.045 38.487 0.114 0.000 1.093 336 N HN 0.332 nan 8.380 nan 0.000 0.515 337 K N 0.221 120.600 120.400 -0.036 0.000 3.071 337 K HA -0.228 4.087 4.320 -0.007 0.000 0.265 337 K C -0.857 176.024 176.600 0.468 0.000 1.060 337 K CA 0.256 56.621 56.287 0.130 0.000 0.767 337 K CB -2.157 30.265 32.500 -0.129 0.000 1.241 337 K HN 0.263 nan 8.250 nan 0.000 0.486 338 Y N -1.715 118.845 120.300 0.434 0.000 3.152 338 Y HA -0.332 4.214 4.550 -0.008 0.000 0.212 338 Y C 0.927 177.166 175.900 0.565 0.000 1.198 338 Y CA 1.327 59.671 58.100 0.406 0.000 1.220 338 Y CB -2.182 36.434 38.460 0.260 0.000 1.326 338 Y HN 0.536 nan 8.280 nan 0.000 0.562 339 Q N 0.991 121.141 119.800 0.584 0.000 2.304 339 Q HA 0.146 4.482 4.340 -0.007 0.000 0.315 339 Q C 0.356 176.418 176.000 0.104 0.000 1.075 339 Q CA 0.130 56.161 55.803 0.381 0.000 0.988 339 Q CB 0.408 29.306 28.738 0.268 0.000 1.146 339 Q HN 0.623 nan 8.270 nan 0.000 0.383 340 I N 2.517 122.983 120.570 -0.174 0.000 2.577 340 I HA 0.400 4.566 4.170 -0.007 0.000 0.300 340 I C -0.873 175.059 176.117 -0.309 0.000 0.990 340 I CA -0.183 60.815 61.300 -0.503 0.000 1.283 340 I CB 1.574 38.819 38.000 -1.258 0.000 1.411 340 I HN 0.659 nan 8.210 nan 0.000 0.515 341 S N 6.323 121.869 115.700 -0.256 0.000 2.603 341 S HA 0.619 5.084 4.470 -0.007 0.000 0.274 341 S C -1.184 173.355 174.600 -0.102 0.000 1.168 341 S CA -0.556 57.545 58.200 -0.166 0.000 0.963 341 S CB 1.145 64.270 63.200 -0.124 0.000 1.078 341 S HN 0.598 nan 8.310 nan 0.000 0.477 342 V N 2.535 122.379 119.914 -0.118 0.000 3.001 342 V HA 0.957 5.073 4.120 -0.007 0.000 0.314 342 V C -0.706 175.367 176.094 -0.036 0.000 1.099 342 V CA -0.965 61.275 62.300 -0.101 0.000 0.989 342 V CB 1.571 33.151 31.823 -0.404 0.000 1.040 342 V HN 1.047 nan 8.190 nan 0.000 0.434 343 N N -0.121 118.614 118.700 0.058 0.000 3.039 343 N HA 0.473 5.208 4.740 -0.007 0.000 0.257 343 N C -1.107 174.518 175.510 0.192 0.000 1.497 343 N CA -0.884 52.231 53.050 0.109 0.000 0.861 343 N CB 1.000 39.509 38.487 0.036 0.000 1.479 343 N HN 0.786 nan 8.380 nan 0.000 0.547 344 K N -0.995 119.494 120.400 0.149 0.000 3.939 344 K HA -0.265 4.050 4.320 -0.007 0.000 0.281 344 K C -1.497 175.197 176.600 0.157 0.000 0.981 344 K CA 0.311 56.660 56.287 0.103 0.000 0.833 344 K CB -1.549 30.935 32.500 -0.026 0.000 1.501 344 K HN 0.544 nan 8.250 nan 0.000 0.445 345 Y N 2.355 122.710 120.300 0.091 0.000 2.319 345 Y HA 0.274 4.820 4.550 -0.008 0.000 0.328 345 Y C 0.559 176.418 175.900 -0.069 0.000 1.133 345 Y CA -0.133 57.945 58.100 -0.036 0.000 1.265 345 Y CB 0.668 39.140 38.460 0.020 0.000 1.218 345 Y HN 0.401 nan 8.280 nan 0.000 0.508 346 R N 3.698 123.616 120.500 -0.970 0.000 2.831 346 R HA 0.930 5.265 4.340 -0.007 0.000 0.266 346 R C -0.916 174.668 176.300 -1.192 0.000 1.051 346 R CA -0.565 55.002 56.100 -0.889 0.000 0.943 346 R CB 1.553 31.622 30.300 -0.385 0.000 1.228 346 R HN 1.108 nan 8.270 nan 0.000 0.467 347 G N -0.583 107.857 108.800 -0.601 0.000 2.355 347 G HA2 -0.029 3.926 3.960 -0.007 0.000 0.619 347 G HA3 -0.029 3.926 3.960 -0.007 0.000 0.619 347 G C 0.109 174.930 174.900 -0.130 0.000 1.337 347 G CA -0.188 44.698 45.100 -0.357 0.000 0.993 347 G HN 0.829 nan 8.290 nan 0.000 0.599 348 T N -2.027 112.454 114.554 -0.122 0.000 3.037 348 T HA 0.484 4.830 4.350 -0.007 0.000 0.251 348 T C 2.347 177.004 174.700 -0.072 0.000 1.079 348 T CA 1.559 63.615 62.100 -0.073 0.000 1.067 348 T CB 0.453 69.244 68.868 -0.128 0.000 0.948 348 T HN 1.764 nan 8.240 nan 0.000 0.496 349 A N 1.613 124.358 122.820 -0.126 0.000 1.970 349 A HA 0.576 4.891 4.320 -0.007 0.000 0.216 349 A C 1.480 179.262 177.584 0.329 0.000 1.170 349 A CA 0.579 52.516 52.037 -0.167 0.000 0.645 349 A CB -0.911 17.783 19.000 -0.510 0.000 0.816 349 A HN 1.452 nan 8.150 nan 0.000 0.447 350 G N -0.806 108.248 108.800 0.423 0.000 3.233 350 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.686 350 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.686 350 G C -0.389 174.650 174.900 0.232 0.000 1.153 350 G CA -0.136 45.167 45.100 0.339 0.000 0.853 350 G HN 0.529 nan 8.290 nan 0.000 0.582 351 N N 1.333 119.815 118.700 -0.364 0.000 3.027 351 N HA 0.334 5.070 4.740 -0.007 0.000 0.309 351 N C 1.865 177.301 175.510 -0.122 0.000 1.222 351 N CA 0.532 53.228 53.050 -0.590 0.000 1.187 351 N CB -0.100 37.743 38.487 -1.073 0.000 1.458 351 N HN 0.900 nan 8.380 nan 0.000 0.535 352 A N 2.314 125.099 122.820 -0.057 0.000 1.972 352 A HA -0.119 4.196 4.320 -0.007 0.000 0.219 352 A C 1.966 179.512 177.584 -0.064 0.000 1.169 352 A CA 0.871 52.731 52.037 -0.296 0.000 0.635 352 A CB -0.156 18.191 19.000 -1.088 0.000 0.810 352 A HN 0.608 nan 8.150 nan 0.000 0.446 353 L N -1.491 119.788 121.223 0.094 0.000 2.095 353 L HA -0.088 4.247 4.340 -0.007 0.000 0.204 353 L C 2.776 179.668 176.870 0.037 0.000 1.080 353 L CA 1.127 56.037 54.840 0.116 0.000 0.759 353 L CB -0.439 41.588 42.059 -0.053 0.000 0.914 353 L HN 0.438 nan 8.230 nan 0.000 0.439 354 M N -0.954 118.667 119.600 0.035 0.000 2.299 354 M HA -0.050 4.425 4.480 -0.007 0.000 0.264 354 M C 1.313 177.600 176.300 -0.020 0.000 1.095 354 M CA 1.240 56.544 55.300 0.006 0.000 1.165 354 M CB -0.332 32.305 32.600 0.063 0.000 1.349 354 M HN 0.088 nan 8.290 nan 0.000 0.446 355 D N 0.088 120.466 120.400 -0.037 0.000 2.301 355 D HA 0.237 4.873 4.640 -0.007 0.000 0.206 355 D C 1.117 177.378 176.300 -0.065 0.000 0.979 355 D CA 0.991 54.959 54.000 -0.053 0.000 0.874 355 D CB 0.289 41.047 40.800 -0.069 0.000 0.968 355 D HN 0.438 nan 8.370 nan 0.000 0.510 356 G N 0.486 109.241 108.800 -0.075 0.000 2.685 356 G HA2 0.034 3.990 3.960 -0.007 0.000 0.387 356 G HA3 0.034 3.990 3.960 -0.007 0.000 0.387 356 G C -0.186 174.653 174.900 -0.101 0.000 1.324 356 G CA -0.464 44.578 45.100 -0.097 0.000 0.878 356 G HN 0.449 nan 8.290 nan 0.000 0.527 357 A N -0.016 122.741 122.820 -0.105 0.000 2.484 357 A HA 0.603 4.919 4.320 -0.007 0.000 0.268 357 A C 1.800 179.346 177.584 -0.064 0.000 1.114 357 A CA 1.561 53.541 52.037 -0.097 0.000 0.780 357 A CB 0.437 19.374 19.000 -0.104 0.000 1.061 357 A HN 2.396 nan 8.150 nan 0.000 0.505 358 S N 1.852 117.526 115.700 -0.043 0.000 2.440 358 S HA -0.217 4.248 4.470 -0.007 0.000 0.240 358 S C 1.744 176.337 174.600 -0.012 0.000 1.014 358 S CA 2.019 60.210 58.200 -0.016 0.000 0.980 358 S CB -0.284 62.927 63.200 0.019 0.000 0.775 358 S HN 0.869 nan 8.310 nan 0.000 0.499 359 Q N -0.464 119.325 119.800 -0.019 0.000 2.396 359 Q HA 0.274 4.610 4.340 -0.007 0.000 0.209 359 Q C 0.711 176.696 176.000 -0.026 0.000 0.906 359 Q CA -0.057 55.737 55.803 -0.015 0.000 0.927 359 Q CB -0.116 28.616 28.738 -0.009 0.000 1.069 359 Q HN 0.465 nan 8.270 nan 0.000 0.523 360 L N 0.750 121.948 121.223 -0.041 0.000 2.490 360 L HA 0.384 4.720 4.340 -0.007 0.000 0.245 360 L C 0.303 177.149 176.870 -0.039 0.000 1.185 360 L CA -0.592 54.220 54.840 -0.047 0.000 0.813 360 L CB 0.676 42.694 42.059 -0.068 0.000 1.233 360 L HN 0.126 nan 8.230 nan 0.000 0.489 361 M N -0.013 119.563 119.600 -0.040 0.000 2.327 361 M HA 0.345 4.820 4.480 -0.007 0.000 0.298 361 M C 0.486 176.766 176.300 -0.033 0.000 1.065 361 M CA -0.217 55.064 55.300 -0.031 0.000 0.916 361 M CB 1.095 33.680 32.600 -0.025 0.000 1.630 361 M HN 0.813 nan 8.290 nan 0.000 0.442 362 G N 2.714 111.497 108.800 -0.028 0.000 2.660 362 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.321 362 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.321 362 G C 0.812 175.693 174.900 -0.032 0.000 1.246 362 G CA 0.856 45.940 45.100 -0.026 0.000 1.000 362 G HN 0.786 nan 8.290 nan 0.000 0.550 363 E N 0.681 120.863 120.200 -0.030 0.000 2.204 363 E HA -0.120 4.225 4.350 -0.007 0.000 0.194 363 E C 2.391 178.963 176.600 -0.046 0.000 0.989 363 E CA 1.128 57.509 56.400 -0.032 0.000 0.824 363 E CB -0.221 29.465 29.700 -0.023 0.000 0.756 363 E HN 0.467 nan 8.360 nan 0.000 0.477 364 N N 0.932 119.602 118.700 -0.050 0.000 2.084 364 N HA -0.190 4.545 4.740 -0.007 0.000 0.190 364 N C 1.962 177.423 175.510 -0.082 0.000 1.030 364 N CA 0.962 53.971 53.050 -0.068 0.000 0.849 364 N CB -0.407 38.042 38.487 -0.063 0.000 1.012 364 N HN 0.216 nan 8.380 nan 0.000 0.423 365 R N 0.603 121.061 120.500 -0.070 0.000 2.096 365 R HA -0.042 4.293 4.340 -0.007 0.000 0.235 365 R C 1.736 177.986 176.300 -0.083 0.000 1.127 365 R CA 1.415 57.469 56.100 -0.076 0.000 0.968 365 R CB -0.266 29.999 30.300 -0.059 0.000 0.861 365 R HN 0.081 nan 8.270 nan 0.000 0.440 366 T N 1.893 116.405 114.554 -0.069 0.000 2.821 366 T HA -0.141 4.205 4.350 -0.007 0.000 0.267 366 T C 1.567 176.219 174.700 -0.081 0.000 1.046 366 T CA 1.699 63.760 62.100 -0.066 0.000 1.139 366 T CB -0.139 68.702 68.868 -0.046 0.000 0.871 366 T HN 0.480 nan 8.240 nan 0.000 0.454 367 M N 1.468 121.017 119.600 -0.085 0.000 2.722 367 M HA 0.119 4.594 4.480 -0.007 0.000 0.238 367 M C 1.330 177.547 176.300 -0.138 0.000 1.098 367 M CA 0.897 56.140 55.300 -0.095 0.000 1.062 367 M CB -0.570 31.974 32.600 -0.094 0.000 1.573 367 M HN 0.088 nan 8.290 nan 0.000 0.531 368 T N -2.323 112.134 114.554 -0.162 0.000 3.132 368 T HA 0.438 4.784 4.350 -0.007 0.000 0.274 368 T C 0.258 174.766 174.700 -0.321 0.000 1.011 368 T CA -0.508 61.456 62.100 -0.228 0.000 0.899 368 T CB -0.270 68.487 68.868 -0.185 0.000 1.089 368 T HN 0.381 nan 8.240 nan 0.000 0.543 369 I N 2.606 123.035 120.570 -0.236 0.000 2.471 369 I HA 0.223 4.388 4.170 -0.007 0.000 0.286 369 I C 1.509 177.474 176.117 -0.253 0.000 1.079 369 I CA -0.594 60.589 61.300 -0.194 0.000 1.398 369 I CB 0.788 38.725 38.000 -0.105 0.000 1.403 369 I HN 0.264 nan 8.210 nan 0.000 0.530 370 H N 3.293 122.359 119.070 -0.007 0.000 2.451 370 H HA 0.059 4.610 4.556 -0.008 0.000 0.294 370 H C 0.755 176.018 175.328 -0.109 0.000 1.028 370 H CA 0.095 56.136 56.048 -0.012 0.000 1.349 370 H CB 0.048 29.831 29.762 0.036 0.000 1.444 370 H HN 0.523 nan 8.280 nan 0.000 0.538 371 N N 1.102 119.786 118.700 -0.027 0.000 2.223 371 N HA -0.113 4.622 4.740 -0.007 0.000 0.271 371 N C 1.270 176.706 175.510 -0.123 0.000 1.315 371 N CA 1.418 54.403 53.050 -0.109 0.000 0.835 371 N CB 0.167 38.599 38.487 -0.092 0.000 1.066 371 N HN 0.692 nan 8.380 nan 0.000 0.486 372 G N 2.652 111.349 108.800 -0.172 0.000 2.225 372 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.254 372 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.254 372 G C 0.391 175.104 174.900 -0.311 0.000 0.988 372 G CA 0.255 45.228 45.100 -0.211 0.000 0.625 372 G HN 0.534 nan 8.290 nan 0.000 0.527 373 M N 0.209 119.692 119.600 -0.196 0.000 2.232 373 M HA 0.568 5.043 4.480 -0.007 0.000 0.321 373 M C 0.542 176.800 176.300 -0.069 0.000 1.101 373 M CA -0.559 54.668 55.300 -0.122 0.000 1.181 373 M CB -0.368 32.290 32.600 0.097 0.000 1.432 373 M HN 0.023 nan 8.290 nan 0.000 0.457 374 F N 0.425 120.547 119.950 0.286 0.000 2.399 374 F HA 0.373 4.896 4.527 -0.008 0.000 0.328 374 F C 0.049 176.117 175.800 0.446 0.000 1.084 374 F CA -0.775 57.452 58.000 0.379 0.000 1.053 374 F CB 0.416 39.574 39.000 0.263 0.000 1.209 374 F HN 0.297 nan 8.300 nan 0.000 0.502 375 F N 2.171 122.475 119.950 0.591 0.000 2.467 375 F HA 0.407 4.930 4.527 -0.008 0.000 0.362 375 F C 0.129 176.158 175.800 0.382 0.000 1.090 375 F CA -0.070 58.040 58.000 0.183 0.000 1.202 375 F CB 0.229 39.219 39.000 -0.017 0.000 1.113 375 F HN 0.418 nan 8.300 nan 0.000 0.541 376 S N 2.806 118.440 115.700 -0.109 0.000 2.568 376 S HA 0.833 5.299 4.470 -0.007 0.000 0.293 376 S C -0.516 174.071 174.600 -0.020 0.000 1.089 376 S CA -0.769 57.531 58.200 0.166 0.000 0.945 376 S CB 1.793 65.124 63.200 0.219 0.000 1.077 376 S HN 0.730 nan 8.310 nan 0.000 0.485 377 T N -1.428 113.251 114.554 0.207 0.000 2.896 377 T HA 0.457 4.802 4.350 -0.007 0.000 0.297 377 T C 0.650 175.440 174.700 0.149 0.000 1.108 377 T CA -0.864 61.312 62.100 0.126 0.000 1.004 377 T CB 0.524 69.504 68.868 0.187 0.000 1.159 377 T HN 0.765 nan 8.240 nan 0.000 0.499 378 Y N 1.050 121.439 120.300 0.149 0.000 2.348 378 Y HA -0.077 4.469 4.550 -0.005 0.000 0.285 378 Y C 1.164 177.122 175.900 0.098 0.000 1.173 378 Y CA 1.650 59.817 58.100 0.111 0.000 1.263 378 Y CB -0.832 37.692 38.460 0.107 0.000 0.974 378 Y HN 0.681 nan 8.280 nan 0.000 0.547 379 D N -0.386 119.960 120.400 -0.091 0.000 2.463 379 D HA 0.195 4.830 4.640 -0.007 0.000 0.224 379 D C -0.299 175.989 176.300 -0.019 0.000 1.174 379 D CA -0.253 53.727 54.000 -0.032 0.000 0.829 379 D CB -0.039 40.675 40.800 -0.144 0.000 0.993 379 D HN 0.295 nan 8.370 nan 0.000 0.497 380 R N 0.749 121.257 120.500 0.012 0.000 2.867 380 R HA 0.173 4.508 4.340 -0.007 0.000 0.288 380 R C -2.057 174.238 176.300 -0.008 0.000 1.360 380 R CA -0.375 55.675 56.100 -0.085 0.000 1.042 380 R CB 0.504 30.633 30.300 -0.285 0.000 1.287 380 R HN -0.147 nan 8.270 nan 0.000 0.404 381 D N 2.015 122.402 120.400 -0.022 0.000 2.352 381 D HA 0.209 4.845 4.640 -0.007 0.000 0.245 381 D C -0.438 175.887 176.300 0.041 0.000 1.224 381 D CA 0.179 54.197 54.000 0.030 0.000 0.879 381 D CB 0.754 41.556 40.800 0.003 0.000 1.057 381 D HN 0.431 nan 8.370 nan 0.000 0.491 382 N N 3.057 121.835 118.700 0.130 0.000 2.387 382 N HA 0.078 4.813 4.740 -0.007 0.000 0.259 382 N C -1.019 174.667 175.510 0.293 0.000 1.369 382 N CA -0.387 52.776 53.050 0.188 0.000 0.867 382 N CB 0.491 39.112 38.487 0.223 0.000 1.341 382 N HN 0.523 nan 8.380 nan 0.000 0.495 383 D N -1.373 119.182 120.400 0.258 0.000 2.348 383 D HA 0.294 4.929 4.640 -0.007 0.000 0.249 383 D C 1.190 177.648 176.300 0.264 0.000 1.110 383 D CA -0.603 53.572 54.000 0.293 0.000 0.967 383 D CB 0.548 41.538 40.800 0.315 0.000 1.139 383 D HN -0.033 nan 8.370 nan 0.000 0.466 384 G N -0.306 108.637 108.800 0.239 0.000 3.471 384 G HA2 0.148 4.104 3.960 -0.007 0.000 0.254 384 G HA3 0.148 4.104 3.960 -0.007 0.000 0.254 384 G C -1.137 173.916 174.900 0.255 0.000 1.199 384 G CA -0.669 44.549 45.100 0.197 0.000 1.683 384 G HN 0.398 nan 8.290 nan 0.000 0.625 385 W N 1.587 122.916 121.300 0.047 0.000 2.516 385 W HA 0.554 5.209 4.660 -0.009 0.000 0.293 385 W C -1.100 175.430 176.519 0.018 0.000 1.006 385 W CA -2.108 55.250 57.345 0.022 0.000 1.483 385 W CB 0.415 29.881 29.460 0.009 0.000 1.316 385 W HN -0.093 nan 8.180 nan 0.000 0.411 386 L N 6.229 127.523 121.223 0.118 0.000 2.302 386 L HA 0.402 4.738 4.340 -0.007 0.000 0.285 386 L C 0.754 177.551 176.870 -0.122 0.000 1.090 386 L CA 0.077 54.910 54.840 -0.012 0.000 0.866 386 L CB 0.502 42.582 42.059 0.035 0.000 1.244 386 L HN 0.294 nan 8.230 nan 0.000 0.435 387 T N -0.726 113.681 114.554 -0.244 0.000 2.865 387 T HA 0.349 4.694 4.350 -0.007 0.000 0.294 387 T C 0.690 175.266 174.700 -0.207 0.000 1.119 387 T CA -0.449 61.485 62.100 -0.276 0.000 1.007 387 T CB 1.923 70.488 68.868 -0.505 0.000 1.225 387 T HN 0.310 nan 8.240 nan 0.000 0.515 388 S N 0.837 116.438 115.700 -0.164 0.000 2.517 388 S HA 0.181 4.647 4.470 -0.007 0.000 0.214 388 S C 0.182 174.705 174.600 -0.128 0.000 0.991 388 S CA -0.192 57.936 58.200 -0.120 0.000 0.906 388 S CB -0.033 63.118 63.200 -0.082 0.000 0.789 388 S HN 0.767 nan 8.310 nan 0.000 0.513 389 D N 2.049 122.345 120.400 -0.174 0.000 2.347 389 D HA 0.279 4.915 4.640 -0.007 0.000 0.235 389 D C -1.839 174.357 176.300 -0.172 0.000 1.149 389 D CA -2.394 51.513 54.000 -0.155 0.000 0.850 389 D CB 1.356 42.062 40.800 -0.157 0.000 1.061 389 D HN -0.101 nan 8.370 nan 0.000 0.487 390 P HA -0.164 nan 4.420 nan 0.000 0.216 390 P C 0.852 178.090 177.300 -0.104 0.000 1.154 390 P CA 1.273 64.317 63.100 -0.092 0.000 0.865 390 P CB 0.194 31.863 31.700 -0.051 0.000 0.789 391 R N -0.737 119.701 120.500 -0.103 0.000 2.323 391 R HA 0.036 4.372 4.340 -0.007 0.000 0.198 391 R C 0.734 176.945 176.300 -0.149 0.000 0.988 391 R CA 0.538 56.574 56.100 -0.106 0.000 1.041 391 R CB -0.218 30.044 30.300 -0.064 0.000 0.926 391 R HN 0.241 nan 8.270 nan 0.000 0.476 392 K N 1.653 121.898 120.400 -0.258 0.000 2.778 392 K HA 0.135 4.451 4.320 -0.007 0.000 0.238 392 K C -0.601 175.568 176.600 -0.717 0.000 1.233 392 K CA 0.026 55.992 56.287 -0.535 0.000 1.195 392 K CB 0.655 32.686 32.500 -0.782 0.000 1.743 392 K HN 0.073 nan 8.250 nan 0.000 0.418 393 Q N -0.357 119.360 119.800 -0.138 0.000 2.337 393 Q HA 0.187 4.523 4.340 -0.007 0.000 0.270 393 Q C 0.384 176.511 176.000 0.212 0.000 1.043 393 Q CA -0.732 55.109 55.803 0.063 0.000 0.794 393 Q CB 1.809 30.551 28.738 0.006 0.000 1.281 393 Q HN 0.339 nan 8.270 nan 0.000 0.446 394 c N 0.396 119.135 118.600 0.231 0.000 2.413 394 c HA -0.157 4.409 4.570 -0.007 0.000 0.276 394 c C 2.605 176.433 174.090 -0.437 0.000 1.248 394 c CA 1.442 57.664 56.329 -0.177 0.000 1.742 394 c CB -0.455 41.791 42.510 -0.441 0.000 2.017 394 c HN 0.938 nan 8.230 nan 0.000 0.481 395 S N -0.249 115.317 115.700 -0.222 0.000 2.428 395 S HA -0.084 4.382 4.470 -0.007 0.000 0.230 395 S C 1.862 176.539 174.600 0.127 0.000 1.014 395 S CA 1.112 59.324 58.200 0.019 0.000 0.957 395 S CB -0.179 63.148 63.200 0.211 0.000 0.784 395 S HN 0.642 nan 8.310 nan 0.000 0.499 396 K N 0.509 120.962 120.400 0.089 0.000 2.062 396 K HA 0.005 4.321 4.320 -0.007 0.000 0.205 396 K C 2.154 178.752 176.600 -0.002 0.000 1.051 396 K CA 1.427 57.746 56.287 0.053 0.000 0.941 396 K CB -0.017 32.472 32.500 -0.018 0.000 0.719 396 K HN 0.457 nan 8.250 nan 0.000 0.440 397 E N 0.226 120.411 120.200 -0.026 0.000 2.102 397 E HA -0.082 4.264 4.350 -0.007 0.000 0.190 397 E C 0.851 177.547 176.600 0.161 0.000 0.971 397 E CA 0.771 57.189 56.400 0.030 0.000 0.821 397 E CB 0.225 29.948 29.700 0.038 0.000 0.777 397 E HN 0.220 nan 8.360 nan 0.000 0.460 398 D N -0.216 120.217 120.400 0.055 0.000 2.339 398 D HA 0.113 4.749 4.640 -0.007 0.000 0.217 398 D C 0.194 176.609 176.300 0.191 0.000 1.050 398 D CA 0.456 54.532 54.000 0.127 0.000 0.856 398 D CB 0.674 41.527 40.800 0.089 0.000 0.922 398 D HN 0.193 nan 8.370 nan 0.000 0.518 399 G N 0.227 109.144 108.800 0.195 0.000 2.684 399 G HA2 0.300 4.256 3.960 -0.007 0.000 0.229 399 G HA3 0.300 4.256 3.960 -0.007 0.000 0.229 399 G C 0.478 175.536 174.900 0.263 0.000 0.927 399 G CA 0.115 45.344 45.100 0.215 0.000 1.147 399 G HN 0.758 nan 8.290 nan 0.000 0.402 400 G N -0.115 108.876 108.800 0.318 0.000 2.629 400 G HA2 0.560 4.516 3.960 -0.007 0.000 0.686 400 G HA3 0.560 4.516 3.960 -0.007 0.000 0.686 400 G C 0.642 175.665 174.900 0.204 0.000 1.232 400 G CA 0.479 45.791 45.100 0.354 0.000 0.803 400 G HN 2.403 nan 8.290 nan 0.000 0.638 401 G N -0.606 108.079 108.800 -0.191 0.000 2.415 401 G HA2 0.608 4.564 3.960 -0.007 0.000 0.269 401 G HA3 0.608 4.564 3.960 -0.007 0.000 0.269 401 G C -0.159 174.145 174.900 -0.993 0.000 1.209 401 G CA 0.328 44.888 45.100 -0.900 0.000 0.835 401 G HN 1.360 nan 8.290 nan 0.000 0.534 402 W N 2.227 122.459 121.300 -1.781 0.000 2.926 402 W HA 0.272 4.928 4.660 -0.007 0.000 0.361 402 W C -1.255 174.396 176.519 -1.447 0.000 1.195 402 W CA -1.229 55.140 57.345 -1.627 0.000 1.177 402 W CB 1.079 29.660 29.460 -1.465 0.000 1.453 402 W HN 0.451 nan 8.180 nan 0.000 0.571 403 W N 4.219 124.728 121.300 -1.319 0.000 1.518 403 W HA 0.160 4.817 4.660 -0.006 0.000 0.426 403 W C -0.759 175.641 176.519 -0.198 0.000 0.675 403 W CA -0.325 56.652 57.345 -0.612 0.000 1.936 403 W CB -1.045 28.095 29.460 -0.534 0.000 1.749 403 W HN 0.051 nan 8.180 nan 0.000 0.247 404 Y N 1.662 122.082 120.300 0.200 0.000 2.411 404 Y HA -0.079 4.467 4.550 -0.007 0.000 0.333 404 Y C 1.405 177.441 175.900 0.225 0.000 1.186 404 Y CA 0.883 59.188 58.100 0.342 0.000 1.381 404 Y CB 0.426 39.036 38.460 0.250 0.000 1.273 404 Y HN 0.174 nan 8.280 nan 0.000 0.546 405 N N 1.668 120.560 118.700 0.320 0.000 2.333 405 N HA 0.135 4.871 4.740 -0.007 0.000 0.234 405 N C -0.229 175.349 175.510 0.113 0.000 1.035 405 N CA 0.575 53.702 53.050 0.128 0.000 1.171 405 N CB 0.365 38.817 38.487 -0.058 0.000 1.503 405 N HN 0.652 nan 8.380 nan 0.000 0.624 406 R N 0.090 120.580 120.500 -0.016 0.000 2.672 406 R HA 0.307 4.642 4.340 -0.007 0.000 0.228 406 R C -0.659 175.455 176.300 -0.309 0.000 1.501 406 R CA -0.194 55.806 56.100 -0.166 0.000 1.514 406 R CB -0.612 29.617 30.300 -0.119 0.000 1.489 406 R HN 0.399 nan 8.270 nan 0.000 0.747 407 c N -0.016 118.416 118.600 -0.281 0.000 2.464 407 c HA 0.325 4.891 4.570 -0.007 0.000 0.348 407 c C 0.468 174.703 174.090 0.241 0.000 1.367 407 c CA 0.130 56.417 56.329 -0.070 0.000 2.012 407 c CB 0.155 42.563 42.510 -0.171 0.000 2.434 407 c HN 0.729 nan 8.230 nan 0.000 0.536 408 H N -2.092 117.030 119.070 0.087 0.000 3.068 408 H HA 0.487 5.038 4.556 -0.008 0.000 0.342 408 H C -0.271 175.099 175.328 0.070 0.000 1.284 408 H CA 0.161 56.337 56.048 0.213 0.000 1.181 408 H CB 1.302 31.374 29.762 0.518 0.000 1.898 408 H HN -0.062 nan 8.280 nan 0.000 0.540 409 A N 1.788 124.792 122.820 0.307 0.000 2.169 409 A HA 0.618 4.934 4.320 -0.007 0.000 0.210 409 A C 0.707 178.385 177.584 0.157 0.000 1.168 409 A CA 0.625 52.728 52.037 0.110 0.000 0.813 409 A CB 0.132 19.105 19.000 -0.045 0.000 0.861 409 A HN 0.990 nan 8.150 nan 0.000 0.481 410 A N -0.165 122.864 122.820 0.349 0.000 2.437 410 A HA 0.624 4.940 4.320 -0.007 0.000 0.293 410 A C -0.997 176.337 177.584 -0.417 0.000 1.038 410 A CA -0.500 51.466 52.037 -0.118 0.000 0.708 410 A CB 0.715 19.403 19.000 -0.520 0.000 1.251 410 A HN 0.071 nan 8.150 nan 0.000 0.409 411 N N 2.653 121.013 118.700 -0.568 0.000 2.765 411 N HA 0.398 5.133 4.740 -0.007 0.000 0.277 411 N C -2.417 172.685 175.510 -0.680 0.000 1.750 411 N CA -1.773 50.731 53.050 -0.909 0.000 0.827 411 N CB 1.323 39.209 38.487 -1.002 0.000 1.200 411 N HN 0.237 nan 8.380 nan 0.000 0.494 412 P HA 0.076 nan 4.420 nan 0.000 0.225 412 P C 0.049 177.073 177.300 -0.460 0.000 1.156 412 P CA 0.772 63.575 63.100 -0.494 0.000 0.787 412 P CB 0.329 31.776 31.700 -0.422 0.000 0.802 413 N N -0.423 117.958 118.700 -0.531 0.000 2.295 413 N HA 0.128 4.864 4.740 -0.007 0.000 0.221 413 N C 0.957 176.384 175.510 -0.139 0.000 1.129 413 N CA 0.126 53.005 53.050 -0.286 0.000 0.836 413 N CB -0.195 38.321 38.487 0.048 0.000 1.040 413 N HN 0.067 nan 8.380 nan 0.000 0.494 414 G N -0.065 108.621 108.800 -0.190 0.000 2.588 414 G HA2 0.213 4.169 3.960 -0.007 0.000 0.278 414 G HA3 0.213 4.169 3.960 -0.007 0.000 0.278 414 G C 0.168 175.062 174.900 -0.010 0.000 1.307 414 G CA -0.585 44.483 45.100 -0.052 0.000 1.016 414 G HN 0.115 nan 8.290 nan 0.000 0.503 415 R N -0.708 119.797 120.500 0.009 0.000 2.389 415 R HA 0.038 4.374 4.340 -0.007 0.000 0.295 415 R C -1.070 175.159 176.300 -0.118 0.000 1.075 415 R CA -0.338 55.722 56.100 -0.066 0.000 1.005 415 R CB 0.837 31.018 30.300 -0.199 0.000 0.987 415 R HN 0.519 nan 8.270 nan 0.000 0.452 416 Y N 3.585 123.796 120.300 -0.148 0.000 2.613 416 Y HA 0.045 4.590 4.550 -0.008 0.000 0.354 416 Y C -0.662 175.210 175.900 -0.048 0.000 1.063 416 Y CA -0.213 57.864 58.100 -0.038 0.000 1.384 416 Y CB -0.143 38.352 38.460 0.057 0.000 1.199 416 Y HN 0.389 nan 8.280 nan 0.000 0.517 417 Y N 5.038 125.186 120.300 -0.253 0.000 2.436 417 Y HA -0.017 4.529 4.550 -0.008 0.000 0.343 417 Y C 0.377 176.129 175.900 -0.248 0.000 1.008 417 Y CA -0.412 57.555 58.100 -0.221 0.000 1.241 417 Y CB 0.265 38.503 38.460 -0.371 0.000 1.153 417 Y HN 0.593 nan 8.280 nan 0.000 0.521 418 W N 4.412 125.643 121.300 -0.115 0.000 2.210 418 W HA 0.310 4.967 4.660 -0.006 0.000 0.330 418 W C 0.731 176.784 176.519 -0.777 0.000 1.334 418 W CA 1.459 58.630 57.345 -0.290 0.000 1.227 418 W CB 0.845 30.278 29.460 -0.046 0.000 1.178 418 W HN 0.842 nan 8.180 nan 0.000 0.560 419 G N 2.502 109.963 108.800 -2.232 0.000 2.611 419 G HA2 -0.135 3.820 3.960 -0.007 0.000 0.208 419 G HA3 -0.135 3.820 3.960 -0.007 0.000 0.208 419 G C 0.727 174.433 174.900 -1.990 0.000 1.201 419 G CA 0.706 44.802 45.100 -1.674 0.000 0.739 419 G HN 1.703 nan 8.290 nan 0.000 0.528 420 G N -0.514 107.371 108.800 -1.525 0.000 2.698 420 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.200 420 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.200 420 G C 0.134 174.690 174.900 -0.574 0.000 2.083 420 G CA 0.623 45.026 45.100 -1.163 0.000 1.629 420 G HN 1.226 nan 8.290 nan 0.000 0.565 421 Q N 1.429 121.082 119.800 -0.245 0.000 2.315 421 Q HA 0.484 4.819 4.340 -0.007 0.000 0.289 421 Q C -0.319 175.699 176.000 0.031 0.000 1.044 421 Q CA 0.733 56.545 55.803 0.015 0.000 0.920 421 Q CB 0.802 29.552 28.738 0.020 0.000 1.214 421 Q HN 0.970 nan 8.270 nan 0.000 0.392 422 Y N -1.984 118.230 120.300 -0.143 0.000 2.638 422 Y HA 0.699 5.244 4.550 -0.008 0.000 0.335 422 Y C -0.778 175.054 175.900 -0.113 0.000 1.155 422 Y CA -1.165 56.791 58.100 -0.240 0.000 1.046 422 Y CB 0.959 39.000 38.460 -0.698 0.000 1.303 422 Y HN 0.558 nan 8.280 nan 0.000 0.460 423 T N -2.066 112.264 114.554 -0.372 0.000 2.831 423 T HA 0.267 4.612 4.350 -0.007 0.000 0.287 423 T C 0.380 174.735 174.700 -0.575 0.000 1.070 423 T CA -0.428 61.247 62.100 -0.708 0.000 1.010 423 T CB 1.108 69.602 68.868 -0.625 0.000 1.264 423 T HN 1.201 nan 8.240 nan 0.000 0.532 424 W N 1.377 122.185 121.300 -0.820 0.000 2.425 424 W HA -0.007 4.650 4.660 -0.006 0.000 0.277 424 W C 0.455 176.928 176.519 -0.077 0.000 1.231 424 W CA 1.539 58.667 57.345 -0.362 0.000 1.248 424 W CB -0.807 28.416 29.460 -0.395 0.000 1.117 424 W HN 0.773 nan 8.180 nan 0.000 0.568 425 D N 0.283 120.054 120.400 -1.050 0.000 2.339 425 D HA -0.030 4.606 4.640 -0.007 0.000 0.217 425 D C 1.782 177.874 176.300 -0.347 0.000 1.050 425 D CA 0.177 53.672 54.000 -0.842 0.000 0.856 425 D CB -0.616 39.379 40.800 -1.341 0.000 0.922 425 D HN 0.216 nan 8.370 nan 0.000 0.518 426 M N 0.373 119.851 119.600 -0.203 0.000 2.486 426 M HA 0.200 4.675 4.480 -0.007 0.000 0.264 426 M C 0.886 177.308 176.300 0.202 0.000 1.125 426 M CA 0.164 55.477 55.300 0.023 0.000 1.144 426 M CB 0.456 33.109 32.600 0.088 0.000 1.353 426 M HN -0.006 nan 8.290 nan 0.000 0.466 427 A N 0.727 123.706 122.820 0.265 0.000 2.366 427 A HA 0.122 4.437 4.320 -0.007 0.000 0.272 427 A C 1.078 178.791 177.584 0.215 0.000 1.135 427 A CA -0.281 51.984 52.037 0.381 0.000 0.804 427 A CB 0.411 19.734 19.000 0.539 0.000 1.064 427 A HN 0.423 nan 8.150 nan 0.000 0.499 428 K N 1.128 121.606 120.400 0.130 0.000 2.071 428 K HA -0.242 4.074 4.320 -0.007 0.000 0.217 428 K C 0.679 177.157 176.600 -0.203 0.000 1.054 428 K CA 2.462 58.695 56.287 -0.090 0.000 0.937 428 K CB -0.196 32.189 32.500 -0.191 0.000 0.719 428 K HN 0.867 nan 8.250 nan 0.000 0.454 429 H N -2.337 116.841 119.070 0.181 0.000 2.784 429 H HA 0.207 4.760 4.556 -0.006 0.000 0.273 429 H C 1.091 176.555 175.328 0.228 0.000 1.112 429 H CA 0.554 56.707 56.048 0.176 0.000 1.162 429 H CB 1.404 31.258 29.762 0.153 0.000 1.586 429 H HN 0.597 nan 8.280 nan 0.000 0.548 430 G N 1.616 110.636 108.800 0.366 0.000 2.267 430 G HA2 -0.355 3.600 3.960 -0.007 0.000 0.257 430 G HA3 -0.355 3.600 3.960 -0.007 0.000 0.257 430 G C 0.964 176.163 174.900 0.498 0.000 0.998 430 G CA 0.772 46.138 45.100 0.443 0.000 0.620 430 G HN 0.574 nan 8.290 nan 0.000 0.529 431 T N 0.085 114.880 114.554 0.401 0.000 2.868 431 T HA 0.447 4.792 4.350 -0.007 0.000 0.292 431 T C 0.440 175.338 174.700 0.331 0.000 1.028 431 T CA 0.434 62.720 62.100 0.310 0.000 1.059 431 T CB 1.362 70.341 68.868 0.185 0.000 0.991 431 T HN 0.507 nan 8.240 nan 0.000 0.531 432 D N 1.622 122.049 120.400 0.044 0.000 2.671 432 D HA 0.105 4.741 4.640 -0.007 0.000 0.228 432 D C -0.130 176.307 176.300 0.230 0.000 1.102 432 D CA -0.574 53.332 54.000 -0.158 0.000 1.044 432 D CB -0.682 39.565 40.800 -0.921 0.000 1.113 432 D HN 0.692 nan 8.370 nan 0.000 0.480 433 D N 0.015 120.623 120.400 0.346 0.000 2.393 433 D HA 0.467 5.103 4.640 -0.007 0.000 0.246 433 D C 1.113 177.564 176.300 0.252 0.000 1.275 433 D CA -0.120 54.052 54.000 0.286 0.000 0.979 433 D CB 0.339 41.308 40.800 0.281 0.000 1.101 433 D HN 0.488 nan 8.370 nan 0.000 0.505 434 G N -2.269 106.612 108.800 0.135 0.000 2.612 434 G HA2 -0.012 3.943 3.960 -0.007 0.000 0.686 434 G HA3 -0.012 3.943 3.960 -0.007 0.000 0.686 434 G C -0.552 174.346 174.900 -0.003 0.000 1.274 434 G CA -0.472 44.668 45.100 0.068 0.000 0.849 434 G HN 0.880 nan 8.290 nan 0.000 0.595 435 V N 0.774 120.682 119.914 -0.010 0.000 2.180 435 V HA 0.322 4.437 4.120 -0.007 0.000 0.238 435 V C 1.062 177.203 176.094 0.078 0.000 1.337 435 V CA -0.143 62.146 62.300 -0.017 0.000 1.338 435 V CB -0.012 31.806 31.823 -0.007 0.000 1.431 435 V HN 0.708 nan 8.190 nan 0.000 0.498 436 V N 3.247 123.204 119.914 0.072 0.000 2.539 436 V HA 0.436 4.552 4.120 -0.007 0.000 0.292 436 V C -0.277 175.990 176.094 0.289 0.000 1.045 436 V CA -0.563 61.854 62.300 0.195 0.000 0.945 436 V CB 2.137 34.079 31.823 0.199 0.000 0.993 436 V HN 0.887 nan 8.190 nan 0.000 0.464 437 W N 6.428 127.825 121.300 0.161 0.000 2.451 437 W HA 0.301 4.956 4.660 -0.008 0.000 0.285 437 W C 0.345 176.990 176.519 0.209 0.000 1.024 437 W CA -0.661 56.792 57.345 0.180 0.000 1.421 437 W CB 1.603 31.180 29.460 0.196 0.000 1.319 437 W HN 0.639 nan 8.180 nan 0.000 0.366 438 M N 1.747 121.394 119.600 0.077 0.000 2.106 438 M HA -0.287 4.188 4.480 -0.007 0.000 0.259 438 M C 1.611 177.978 176.300 0.111 0.000 1.068 438 M CA 1.897 57.233 55.300 0.060 0.000 1.100 438 M CB -0.363 32.215 32.600 -0.037 0.000 1.351 438 M HN 0.283 nan 8.290 nan 0.000 0.404 439 N N -1.231 117.506 118.700 0.061 0.000 2.588 439 N HA -0.193 4.542 4.740 -0.007 0.000 0.190 439 N C 1.120 176.884 175.510 0.424 0.000 1.094 439 N CA 1.056 54.217 53.050 0.185 0.000 0.921 439 N CB 0.057 38.623 38.487 0.132 0.000 0.959 439 N HN 0.510 nan 8.380 nan 0.000 0.448 440 W N 0.349 121.821 121.300 0.287 0.000 3.772 440 W HA 0.255 4.911 4.660 -0.008 0.000 0.224 440 W C 1.311 177.893 176.519 0.105 0.000 1.009 440 W CA 0.526 57.999 57.345 0.214 0.000 1.889 440 W CB 0.315 29.927 29.460 0.254 0.000 0.909 440 W HN -0.353 nan 8.180 nan 0.000 0.794 441 K N 0.365 120.808 120.400 0.071 0.000 2.438 441 K HA 0.393 4.708 4.320 -0.007 0.000 0.206 441 K C 0.564 177.151 176.600 -0.022 0.000 1.081 441 K CA 0.771 56.932 56.287 -0.211 0.000 1.053 441 K CB 1.065 33.391 32.500 -0.290 0.000 0.908 441 K HN 0.215 nan 8.250 nan 0.000 0.556 442 G N 0.953 109.793 108.800 0.066 0.000 2.660 442 G HA2 -0.269 3.686 3.960 -0.007 0.000 0.215 442 G HA3 -0.269 3.686 3.960 -0.007 0.000 0.215 442 G C 0.423 175.343 174.900 0.032 0.000 1.345 442 G CA 0.049 45.177 45.100 0.046 0.000 0.877 442 G HN 0.025 nan 8.290 nan 0.000 0.549 443 S N -1.224 114.413 115.700 -0.105 0.000 2.496 443 S HA 0.130 4.596 4.470 -0.007 0.000 0.224 443 S C 1.036 175.254 174.600 -0.636 0.000 0.996 443 S CA 1.572 59.531 58.200 -0.402 0.000 0.927 443 S CB -0.165 62.642 63.200 -0.655 0.000 0.774 443 S HN 0.501 nan 8.310 nan 0.000 0.524 444 W N 0.331 121.616 121.300 -0.024 0.000 2.771 444 W HA 0.442 5.097 4.660 -0.008 0.000 0.412 444 W C -0.243 176.283 176.519 0.012 0.000 0.965 444 W CA -0.840 56.314 57.345 -0.318 0.000 2.045 444 W CB 0.103 29.313 29.460 -0.418 0.000 1.176 444 W HN 0.137 nan 8.180 nan 0.000 0.634 445 Y N 0.755 121.198 120.300 0.239 0.000 2.446 445 Y HA 0.604 5.150 4.550 -0.006 0.000 0.338 445 Y C 0.033 176.125 175.900 0.320 0.000 1.055 445 Y CA -0.891 57.363 58.100 0.256 0.000 1.101 445 Y CB 1.955 40.490 38.460 0.125 0.000 1.221 445 Y HN -0.296 nan 8.280 nan 0.000 0.460 446 S N 6.594 122.233 115.700 -0.103 0.000 2.789 446 S HA 0.424 4.890 4.470 -0.007 0.000 0.286 446 S C -0.923 173.659 174.600 -0.029 0.000 1.153 446 S CA -0.981 57.206 58.200 -0.022 0.000 1.084 446 S CB 0.037 63.169 63.200 -0.113 0.000 1.036 446 S HN 0.608 nan 8.310 nan 0.000 0.484 447 M N 3.650 123.283 119.600 0.055 0.000 2.246 447 M HA 0.123 4.598 4.480 -0.007 0.000 0.327 447 M C 1.575 177.720 176.300 -0.259 0.000 1.090 447 M CA 0.410 55.724 55.300 0.024 0.000 1.087 447 M CB -0.219 32.435 32.600 0.090 0.000 1.587 447 M HN 0.777 nan 8.290 nan 0.000 0.444 448 R N 1.612 121.758 120.500 -0.590 0.000 2.080 448 R HA 0.042 4.377 4.340 -0.007 0.000 0.222 448 R C -0.006 176.118 176.300 -0.294 0.000 1.107 448 R CA 1.152 56.689 56.100 -0.938 0.000 0.980 448 R CB 0.532 29.920 30.300 -1.520 0.000 0.879 448 R HN 0.580 nan 8.270 nan 0.000 0.439 449 K N 0.184 120.453 120.400 -0.219 0.000 2.318 449 K HA 0.371 4.687 4.320 -0.007 0.000 0.249 449 K C -1.400 175.130 176.600 -0.116 0.000 0.942 449 K CA -0.836 55.369 56.287 -0.136 0.000 0.808 449 K CB 2.238 34.642 32.500 -0.160 0.000 1.189 449 K HN -0.104 nan 8.250 nan 0.000 0.428 450 M N 1.280 120.811 119.600 -0.115 0.000 2.322 450 M HA 0.326 4.801 4.480 -0.007 0.000 0.285 450 M C -2.001 174.214 176.300 -0.143 0.000 1.119 450 M CA -0.122 55.096 55.300 -0.136 0.000 0.953 450 M CB 2.204 34.741 32.600 -0.104 0.000 1.701 450 M HN 0.590 nan 8.290 nan 0.000 0.479 451 S N 4.352 119.954 115.700 -0.164 0.000 2.533 451 S HA 0.842 5.307 4.470 -0.007 0.000 0.271 451 S C -1.130 173.382 174.600 -0.146 0.000 1.143 451 S CA -0.995 57.115 58.200 -0.151 0.000 0.891 451 S CB 1.458 64.555 63.200 -0.172 0.000 1.105 451 S HN 0.787 nan 8.310 nan 0.000 0.468 452 M N 2.380 121.926 119.600 -0.090 0.000 2.181 452 M HA 0.500 4.975 4.480 -0.007 0.000 0.323 452 M C -0.873 175.384 176.300 -0.071 0.000 1.004 452 M CA -0.348 54.910 55.300 -0.070 0.000 0.941 452 M CB 2.042 34.675 32.600 0.056 0.000 1.579 452 M HN 0.592 nan 8.290 nan 0.000 0.427 453 K N 4.314 124.660 120.400 -0.090 0.000 2.397 453 K HA 0.726 5.041 4.320 -0.007 0.000 0.253 453 K C -0.985 175.795 176.600 0.300 0.000 0.932 453 K CA -0.685 55.639 56.287 0.062 0.000 0.795 453 K CB 2.609 35.060 32.500 -0.083 0.000 1.159 453 K HN 0.712 nan 8.250 nan 0.000 0.424 454 I N -1.269 119.553 120.570 0.420 0.000 2.750 454 I HA 0.673 4.838 4.170 -0.007 0.000 0.308 454 I C -0.736 175.567 176.117 0.310 0.000 1.016 454 I CA -0.872 60.697 61.300 0.448 0.000 1.098 454 I CB 2.006 40.209 38.000 0.339 0.000 1.279 454 I HN 0.574 nan 8.210 nan 0.000 0.454 455 R N 3.690 124.223 120.500 0.056 0.000 2.643 455 R HA 0.535 4.870 4.340 -0.007 0.000 0.269 455 R C -2.986 173.213 176.300 -0.169 0.000 1.037 455 R CA -1.599 54.340 56.100 -0.270 0.000 0.894 455 R CB 2.537 32.276 30.300 -0.935 0.000 1.238 455 R HN 0.413 nan 8.270 nan 0.000 0.459 456 P HA -0.010 nan 4.420 nan 0.000 0.267 456 P C -1.240 175.791 177.300 -0.449 0.000 1.200 456 P CA 0.156 63.068 63.100 -0.313 0.000 0.772 456 P CB 0.252 31.711 31.700 -0.403 0.000 0.855 457 F N 3.727 123.336 119.950 -0.569 0.000 2.415 457 F HA 0.523 5.045 4.527 -0.007 0.000 0.348 457 F C -1.061 174.367 175.800 -0.620 0.000 1.119 457 F CA -0.749 56.982 58.000 -0.449 0.000 1.069 457 F CB 0.300 39.195 39.000 -0.174 0.000 1.124 457 F HN 0.092 nan 8.300 nan 0.000 0.472 458 F N 6.523 125.997 119.950 -0.792 0.000 2.382 458 F HA 0.498 5.021 4.527 -0.007 0.000 0.361 458 F C -1.713 173.481 175.800 -1.010 0.000 1.109 458 F CA -2.227 55.365 58.000 -0.680 0.000 1.031 458 F CB 0.031 38.816 39.000 -0.359 0.000 1.234 458 F HN 0.411 nan 8.300 nan 0.000 0.445 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.906 63.100 -0.323 0.000 0.800 459 P CB 0.000 31.691 31.700 -0.015 0.000 0.726