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 2hlo_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 0.338 119.037 118.700 -0.001 0.000 2.476 158 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 158 N C -0.189 175.321 175.510 -0.001 0.000 1.262 158 N CA -0.020 53.029 53.050 -0.001 0.000 0.980 158 N CB 1.214 39.700 38.487 -0.001 0.000 1.163 158 N HN 0.833 nan 8.380 nan 0.000 0.592 159 S N -0.424 115.275 115.700 -0.001 0.000 4.087 159 S HA 0.119 4.589 4.470 -0.000 0.000 0.213 159 S C -0.040 174.559 174.600 -0.001 0.000 1.415 159 S CA -0.801 57.398 58.200 -0.001 0.000 0.893 159 S CB -1.098 62.101 63.200 -0.001 0.000 1.529 159 S HN 0.577 nan 8.310 nan 0.000 0.457 160 N N 3.471 122.171 118.700 -0.001 0.000 2.014 160 N HA -0.095 4.645 4.740 -0.000 0.000 0.194 160 N C 1.601 177.110 175.510 -0.002 0.000 1.083 160 N CA 1.692 54.742 53.050 -0.001 0.000 0.870 160 N CB -0.367 38.119 38.487 -0.001 0.000 1.061 160 N HN 0.666 nan 8.380 nan 0.000 0.427 161 I N -3.939 116.630 120.570 -0.002 0.000 4.018 161 I HA 0.346 4.516 4.170 -0.000 0.000 0.337 161 I C -1.586 174.530 176.117 -0.001 0.000 1.327 161 I CA -0.502 60.797 61.300 -0.002 0.000 1.100 161 I CB -0.958 37.041 38.000 -0.002 0.000 1.025 161 I HN -0.075 nan 8.210 nan 0.000 0.396 162 P HA -0.031 nan 4.420 nan 0.000 0.226 162 P C 1.073 178.373 177.300 -0.001 0.000 1.146 162 P CA 1.502 64.601 63.100 -0.001 0.000 0.773 162 P CB 0.016 31.715 31.700 -0.001 0.000 0.772 163 T N -3.113 111.440 114.554 -0.002 0.000 3.040 163 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 163 T C 1.389 176.088 174.700 -0.002 0.000 1.058 163 T CA 0.009 62.108 62.100 -0.002 0.000 0.988 163 T CB -0.484 68.383 68.868 -0.002 0.000 0.993 163 T HN 0.250 nan 8.240 nan 0.000 0.519 164 N N 0.832 119.531 118.700 -0.002 0.000 2.333 164 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 164 N C 0.119 175.627 175.510 -0.002 0.000 1.018 164 N CA 0.190 53.239 53.050 -0.002 0.000 0.882 164 N CB 0.001 38.486 38.487 -0.002 0.000 0.984 164 N HN 0.124 nan 8.380 nan 0.000 0.434 165 L N 1.896 123.118 121.223 -0.002 0.000 2.869 165 L HA 0.063 4.403 4.340 -0.000 0.000 0.240 165 L C 1.138 178.007 176.870 -0.002 0.000 1.448 165 L CA 0.524 55.362 54.840 -0.002 0.000 1.158 165 L CB -0.202 41.856 42.059 -0.001 0.000 1.497 165 L HN 0.072 nan 8.230 nan 0.000 0.447 166 R N -0.416 120.083 120.500 -0.003 0.000 2.397 166 R HA 0.094 4.434 4.340 -0.000 0.000 0.241 166 R C 1.684 177.982 176.300 -0.004 0.000 0.914 166 R CA 0.368 56.466 56.100 -0.003 0.000 1.071 166 R CB 0.078 30.377 30.300 -0.003 0.000 1.116 166 R HN 0.371 nan 8.270 nan 0.000 0.524 167 V N -1.390 118.522 119.914 -0.004 0.000 2.970 167 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 167 V C 1.661 177.753 176.094 -0.005 0.000 1.100 167 V CA 1.029 63.326 62.300 -0.004 0.000 1.122 167 V CB -0.485 31.336 31.823 -0.004 0.000 0.721 167 V HN 0.150 nan 8.190 nan 0.000 0.483 168 L N 0.536 121.757 121.223 -0.004 0.000 2.217 168 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 168 L C 2.667 179.534 176.870 -0.004 0.000 1.107 168 L CA 1.951 56.789 54.840 -0.003 0.000 0.783 168 L CB -0.742 41.316 42.059 -0.002 0.000 0.919 168 L HN 0.363 nan 8.230 nan 0.000 0.442 169 R N -1.231 119.267 120.500 -0.004 0.000 2.093 169 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 169 R C 2.417 178.714 176.300 -0.006 0.000 1.101 169 R CA 1.247 57.344 56.100 -0.004 0.000 0.979 169 R CB -0.095 30.203 30.300 -0.004 0.000 0.877 169 R HN 0.554 nan 8.270 nan 0.000 0.441 170 S N 0.360 116.057 115.700 -0.006 0.000 2.406 170 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 170 S C 1.998 176.593 174.600 -0.008 0.000 1.020 170 S CA 0.621 58.817 58.200 -0.007 0.000 0.965 170 S CB -0.176 63.020 63.200 -0.007 0.000 0.798 170 S HN 0.196 nan 8.310 nan 0.000 0.488 171 I N 1.763 122.329 120.570 -0.008 0.000 2.202 171 I HA -0.048 4.122 4.170 -0.000 0.000 0.242 171 I C 2.454 178.565 176.117 -0.010 0.000 1.091 171 I CA 0.844 62.138 61.300 -0.010 0.000 1.368 171 I CB -1.357 36.637 38.000 -0.009 0.000 1.058 171 I HN 0.313 nan 8.210 nan 0.000 0.410 172 L N 0.599 121.817 121.223 -0.008 0.000 2.027 172 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 172 L C 2.652 179.517 176.870 -0.008 0.000 1.074 172 L CA 1.710 56.545 54.840 -0.007 0.000 0.745 172 L CB -1.227 40.829 42.059 -0.006 0.000 0.898 172 L HN 0.293 nan 8.230 nan 0.000 0.433 173 E N -0.226 119.970 120.200 -0.008 0.000 2.038 173 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 173 E C 1.906 178.501 176.600 -0.010 0.000 1.000 173 E CA 1.534 57.929 56.400 -0.008 0.000 0.803 173 E CB -0.406 29.290 29.700 -0.007 0.000 0.750 173 E HN 0.464 nan 8.360 nan 0.000 0.448 174 N N 0.857 119.551 118.700 -0.010 0.000 2.043 174 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 174 N C 2.044 177.546 175.510 -0.013 0.000 1.037 174 N CA 1.129 54.172 53.050 -0.012 0.000 0.851 174 N CB -0.316 38.163 38.487 -0.013 0.000 1.027 174 N HN 0.057 nan 8.380 nan 0.000 0.422 175 L N 0.042 121.256 121.223 -0.014 0.000 2.042 175 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 175 L C 2.638 179.500 176.870 -0.014 0.000 1.076 175 L CA 1.248 56.079 54.840 -0.015 0.000 0.749 175 L CB -0.450 41.601 42.059 -0.014 0.000 0.893 175 L HN 0.298 nan 8.230 nan 0.000 0.432 176 R N -0.644 119.849 120.500 -0.012 0.000 2.148 176 R HA -0.157 4.183 4.340 -0.000 0.000 0.227 176 R C 2.443 178.735 176.300 -0.012 0.000 1.103 176 R CA 1.454 57.547 56.100 -0.011 0.000 0.983 176 R CB -0.059 30.235 30.300 -0.010 0.000 0.874 176 R HN 0.171 nan 8.270 nan 0.000 0.451 177 S N -0.019 115.674 115.700 -0.012 0.000 2.414 177 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 177 S C 1.564 176.155 174.600 -0.015 0.000 1.022 177 S CA 0.586 58.779 58.200 -0.013 0.000 0.958 177 S CB 0.081 63.274 63.200 -0.012 0.000 0.797 177 S HN 0.229 nan 8.310 nan 0.000 0.493 178 K N 1.418 121.808 120.400 -0.016 0.000 2.097 178 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 178 K C 1.921 178.511 176.600 -0.018 0.000 1.049 178 K CA 1.032 57.309 56.287 -0.018 0.000 0.933 178 K CB -0.617 31.871 32.500 -0.019 0.000 0.717 178 K HN 0.483 nan 8.250 nan 0.000 0.442 179 I N 1.442 122.002 120.570 -0.017 0.000 2.315 179 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 179 I C 2.434 178.541 176.117 -0.017 0.000 1.117 179 I CA 0.975 62.265 61.300 -0.016 0.000 1.404 179 I CB -0.263 37.728 38.000 -0.015 0.000 1.071 179 I HN 0.157 nan 8.210 nan 0.000 0.419 180 Q N 0.944 120.735 119.800 -0.016 0.000 2.050 180 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 180 Q C 2.167 178.156 176.000 -0.018 0.000 0.980 180 Q CA 1.581 57.374 55.803 -0.016 0.000 0.840 180 Q CB -0.467 28.262 28.738 -0.015 0.000 0.898 180 Q HN 0.317 nan 8.270 nan 0.000 0.424 181 K N 1.193 121.582 120.400 -0.018 0.000 2.032 181 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 181 K C 2.126 178.714 176.600 -0.021 0.000 1.048 181 K CA 1.063 57.339 56.287 -0.019 0.000 0.927 181 K CB -0.537 31.952 32.500 -0.018 0.000 0.712 181 K HN 0.142 nan 8.250 nan 0.000 0.441 182 L N 0.567 121.778 121.223 -0.020 0.000 2.012 182 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 182 L C 2.416 179.273 176.870 -0.022 0.000 1.073 182 L CA 1.787 56.615 54.840 -0.021 0.000 0.748 182 L CB -0.499 41.548 42.059 -0.020 0.000 0.891 182 L HN 0.347 nan 8.230 nan 0.000 0.431 183 E N -0.338 119.849 120.200 -0.022 0.000 2.085 183 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 183 E C 2.302 178.884 176.600 -0.029 0.000 0.994 183 E CA 1.531 57.917 56.400 -0.024 0.000 0.801 183 E CB -0.095 29.592 29.700 -0.022 0.000 0.743 183 E HN 0.402 nan 8.360 nan 0.000 0.453 184 S N 1.183 116.865 115.700 -0.029 0.000 2.370 184 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 184 S C 1.529 176.104 174.600 -0.042 0.000 1.033 184 S CA 1.293 59.472 58.200 -0.036 0.000 1.011 184 S CB -0.279 62.903 63.200 -0.031 0.000 0.852 184 S HN 0.259 nan 8.310 nan 0.000 0.457 185 D N 1.112 121.492 120.400 -0.032 0.000 2.084 185 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 185 D C 2.127 178.409 176.300 -0.031 0.000 0.990 185 D CA 0.955 54.939 54.000 -0.027 0.000 0.826 185 D CB -0.549 40.240 40.800 -0.018 0.000 0.971 185 D HN 0.198 nan 8.370 nan 0.000 0.453 186 V N 0.948 120.845 119.914 -0.028 0.000 2.392 186 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 186 V C 2.628 178.697 176.094 -0.041 0.000 1.059 186 V CA 1.851 64.135 62.300 -0.026 0.000 1.051 186 V CB -0.486 31.323 31.823 -0.022 0.000 0.658 186 V HN 0.184 nan 8.190 nan 0.000 0.455 187 S N -0.272 115.396 115.700 -0.052 0.000 2.368 187 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 187 S C 2.136 176.667 174.600 -0.116 0.000 1.029 187 S CA 1.520 59.678 58.200 -0.070 0.000 0.988 187 S CB -0.261 62.901 63.200 -0.063 0.000 0.838 187 S HN 0.607 nan 8.310 nan 0.000 0.462 188 A N 0.835 123.569 122.820 -0.144 0.000 1.898 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 188 A C 2.138 179.515 177.584 -0.345 0.000 1.181 188 A CA 1.955 53.820 52.037 -0.286 0.000 0.620 188 A CB -1.055 17.797 19.000 -0.248 0.000 0.819 188 A HN 0.587 nan 8.150 nan 0.000 0.442 189 Q N -0.932 118.799 119.800 -0.116 0.000 2.124 189 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 189 Q C 1.901 177.898 176.000 -0.005 0.000 0.977 189 Q CA 2.170 57.988 55.803 0.024 0.000 0.850 189 Q CB -0.474 28.298 28.738 0.057 0.000 0.901 189 Q HN 0.538 nan 8.270 nan 0.000 0.429 190 M N 0.044 119.616 119.600 -0.047 0.000 2.108 190 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 190 M C 1.516 177.788 176.300 -0.047 0.000 1.066 190 M CA 1.579 56.858 55.300 -0.035 0.000 1.107 190 M CB -0.137 32.438 32.600 -0.043 0.000 1.356 190 M HN 0.127 nan 8.290 nan 0.000 0.406 191 E N -0.703 119.424 120.200 -0.122 0.000 2.017 191 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 191 E C 1.980 178.555 176.600 -0.041 0.000 0.997 191 E CA 1.553 57.874 56.400 -0.131 0.000 0.804 191 E CB -0.841 28.710 29.700 -0.249 0.000 0.757 191 E HN 0.572 nan 8.360 nan 0.000 0.448 192 Y N 0.132 120.426 120.300 -0.010 0.000 2.365 192 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 192 Y C 2.376 178.271 175.900 -0.008 0.000 1.162 192 Y CA 0.324 58.418 58.100 -0.010 0.000 1.260 192 Y CB -0.917 37.535 38.460 -0.012 0.000 0.976 192 Y HN 0.099 nan 8.280 nan 0.000 0.548 193 C N -0.576 118.802 119.300 0.131 0.000 2.573 193 C HA 0.047 4.507 4.460 -0.000 0.000 0.273 193 C C 2.346 177.364 174.990 0.047 0.000 1.346 193 C CA -0.180 58.883 59.018 0.075 0.000 1.702 193 C CB -1.391 26.380 27.740 0.050 0.000 1.751 193 C HN 0.450 nan 8.230 nan 0.000 0.583 194 R N 1.130 121.658 120.500 0.046 0.000 2.189 194 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 194 R C 0.671 176.989 176.300 0.029 0.000 1.092 194 R CA 1.094 57.211 56.100 0.029 0.000 0.989 194 R CB -0.086 30.228 30.300 0.024 0.000 0.876 194 R HN 0.634 nan 8.270 nan 0.000 0.457 195 T N -0.425 114.152 114.554 0.039 0.000 2.861 195 T HA 0.482 4.832 4.350 -0.000 0.000 0.287 195 T C -2.457 172.259 174.700 0.027 0.000 1.003 195 T CA -1.837 60.280 62.100 0.029 0.000 0.977 195 T CB 2.576 71.460 68.868 0.028 0.000 0.996 195 T HN -0.122 nan 8.240 nan 0.000 0.448 196 P HA 0.456 nan 4.420 nan 0.000 0.280 196 P C -0.052 177.253 177.300 0.007 0.000 1.272 196 P CA -0.624 62.484 63.100 0.013 0.000 0.819 196 P CB 0.627 32.333 31.700 0.011 0.000 1.122 197 C N -0.530 118.772 119.300 0.004 0.000 2.595 197 C HA 0.781 5.241 4.460 -0.000 0.000 0.384 197 C C 0.699 175.689 174.990 -0.001 0.000 1.289 197 C CA -0.236 58.781 59.018 -0.003 0.000 2.372 197 C CB -0.163 27.575 27.740 -0.004 0.000 2.593 197 C HN 0.747 nan 8.230 nan 0.000 0.639 198 T N -0.663 113.889 114.554 -0.004 0.000 2.906 198 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 198 T C -0.599 174.097 174.700 -0.006 0.000 1.075 198 T CA -0.403 61.695 62.100 -0.003 0.000 1.005 198 T CB 1.222 70.088 68.868 -0.004 0.000 1.136 198 T HN 1.952 nan 8.240 nan 0.000 0.498 199 V N -1.802 118.109 119.914 -0.005 0.000 3.049 199 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 199 V C -0.605 175.485 176.094 -0.007 0.000 1.148 199 V CA -0.963 61.333 62.300 -0.007 0.000 0.990 199 V CB 2.029 33.850 31.823 -0.003 0.000 1.039 199 V HN 0.991 nan 8.190 nan 0.000 0.430 200 S N 1.302 116.996 115.700 -0.010 0.000 2.252 200 S HA 0.344 4.814 4.470 -0.000 0.000 0.187 200 S C -0.388 174.209 174.600 -0.004 0.000 1.587 200 S CA -0.346 57.850 58.200 -0.007 0.000 1.215 200 S CB 0.484 63.679 63.200 -0.009 0.000 1.085 200 S HN 0.883 nan 8.310 nan 0.000 0.466 201 c N 4.056 122.655 118.600 -0.001 0.000 2.145 201 c HA 0.322 4.892 4.570 -0.000 0.000 0.374 201 c C 0.796 174.886 174.090 -0.001 0.000 1.035 201 c CA -1.536 54.795 56.329 0.004 0.000 1.431 201 c CB -1.834 40.677 42.510 0.002 0.000 1.789 201 c HN 0.653 nan 8.230 nan 0.000 0.483 202 N N 2.312 121.018 118.700 0.009 0.000 2.492 202 N HA 0.206 4.946 4.740 -0.000 0.000 0.262 202 N C -0.067 175.428 175.510 -0.025 0.000 1.202 202 N CA 0.260 53.310 53.050 -0.000 0.000 0.926 202 N CB 0.915 39.411 38.487 0.014 0.000 1.078 202 N HN 0.565 nan 8.380 nan 0.000 0.454 203 I N 2.978 123.525 120.570 -0.038 0.000 2.441 203 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 203 I C -1.707 174.355 176.117 -0.091 0.000 1.049 203 I CA -1.631 59.629 61.300 -0.066 0.000 1.381 203 I CB 0.308 38.283 38.000 -0.042 0.000 1.409 203 I HN 0.188 nan 8.210 nan 0.000 0.523 204 P HA 0.059 nan 4.420 nan 0.000 0.269 204 P C 0.841 178.103 177.300 -0.062 0.000 1.209 204 P CA -0.346 62.651 63.100 -0.171 0.000 0.776 204 P CB 0.888 32.364 31.700 -0.373 0.000 0.876 205 V N 2.390 122.279 119.914 -0.042 0.000 2.307 205 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 205 V C 1.404 177.504 176.094 0.010 0.000 1.045 205 V CA 1.109 63.399 62.300 -0.017 0.000 1.024 205 V CB -0.340 31.470 31.823 -0.020 0.000 0.651 205 V HN 0.416 nan 8.190 nan 0.000 0.449 206 V N 0.728 120.663 119.914 0.036 0.000 2.694 206 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 206 V C 0.141 176.282 176.094 0.077 0.000 1.054 206 V CA 1.083 63.413 62.300 0.050 0.000 1.161 206 V CB 1.139 33.000 31.823 0.064 0.000 0.916 206 V HN 0.509 nan 8.190 nan 0.000 0.490 207 S N 3.415 119.123 115.700 0.013 0.000 2.596 207 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 207 S C -0.371 174.195 174.600 -0.057 0.000 1.155 207 S CA 0.128 58.322 58.200 -0.009 0.000 0.827 207 S CB 1.749 64.944 63.200 -0.007 0.000 1.130 207 S HN 1.477 nan 8.310 nan 0.000 0.467 208 G N 1.381 110.130 108.800 -0.085 0.000 2.650 208 G HA2 0.349 4.309 3.960 -0.000 0.000 0.310 208 G HA3 0.349 4.309 3.960 -0.000 0.000 0.310 208 G C -0.466 174.369 174.900 -0.107 0.000 1.270 208 G CA -0.521 44.522 45.100 -0.095 0.000 0.810 208 G HN 0.614 nan 8.290 nan 0.000 0.493 209 K N -0.037 120.304 120.400 -0.099 0.000 2.155 209 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 209 K C 0.367 176.902 176.600 -0.108 0.000 1.052 209 K CA 1.883 58.115 56.287 -0.092 0.000 0.948 209 K CB 0.015 32.473 32.500 -0.069 0.000 0.728 209 K HN 0.592 nan 8.250 nan 0.000 0.448 210 E N -2.890 117.241 120.200 -0.115 0.000 2.429 210 E HA 0.105 4.455 4.350 -0.000 0.000 0.277 210 E C 0.158 176.672 176.600 -0.143 0.000 1.130 210 E CA -0.681 55.653 56.400 -0.110 0.000 0.875 210 E CB -0.241 29.425 29.700 -0.057 0.000 1.443 210 E HN -0.126 nan 8.360 nan 0.000 0.444 211 c N -0.150 118.370 118.600 -0.134 0.000 2.409 211 c HA -0.085 4.485 4.570 -0.000 0.000 0.284 211 c C 2.187 176.157 174.090 -0.199 0.000 1.354 211 c CA 1.406 57.618 56.329 -0.195 0.000 1.787 211 c CB -1.053 41.389 42.510 -0.114 0.000 1.900 211 c HN 0.846 nan 8.230 nan 0.000 0.520 212 E N 1.762 121.863 120.200 -0.165 0.000 2.046 212 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 212 E C 2.042 178.546 176.600 -0.159 0.000 0.982 212 E CA 1.587 57.883 56.400 -0.173 0.000 0.800 212 E CB -0.529 29.072 29.700 -0.164 0.000 0.756 212 E HN 0.659 nan 8.360 nan 0.000 0.449 213 E N -0.223 119.889 120.200 -0.147 0.000 2.150 213 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 213 E C 2.037 178.548 176.600 -0.148 0.000 0.985 213 E CA 1.097 57.417 56.400 -0.133 0.000 0.814 213 E CB -0.109 29.521 29.700 -0.117 0.000 0.752 213 E HN 0.412 nan 8.360 nan 0.000 0.466 214 I N 0.689 121.141 120.570 -0.198 0.000 2.353 214 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 214 I C 2.488 178.469 176.117 -0.227 0.000 1.119 214 I CA 0.568 61.719 61.300 -0.248 0.000 1.417 214 I CB -0.048 37.690 38.000 -0.436 0.000 1.078 214 I HN 0.218 nan 8.210 nan 0.000 0.421 215 I N 0.672 121.114 120.570 -0.214 0.000 2.830 215 I HA -0.202 3.968 4.170 -0.000 0.000 0.263 215 I C 2.385 178.435 176.117 -0.111 0.000 1.230 215 I CA 1.125 62.330 61.300 -0.157 0.000 1.480 215 I CB -0.142 37.775 38.000 -0.139 0.000 1.095 215 I HN 0.120 nan 8.210 nan 0.000 0.455 216 R N 0.264 120.697 120.500 -0.111 0.000 2.246 216 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 216 R C 1.245 177.500 176.300 -0.074 0.000 0.984 216 R CA 0.386 56.435 56.100 -0.086 0.000 1.015 216 R CB 0.112 30.359 30.300 -0.088 0.000 0.930 216 R HN 0.256 nan 8.270 nan 0.000 0.475 217 K N -0.243 120.107 120.400 -0.083 0.000 2.446 217 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 217 K C 0.522 177.090 176.600 -0.053 0.000 1.027 217 K CA 0.428 56.676 56.287 -0.066 0.000 1.166 217 K CB 1.135 33.594 32.500 -0.069 0.000 0.869 217 K HN 0.306 nan 8.250 nan 0.000 0.504 218 G N 0.805 109.572 108.800 -0.054 0.000 2.194 218 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 218 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 218 G C 0.431 175.314 174.900 -0.029 0.000 0.987 218 G CA -0.286 44.791 45.100 -0.038 0.000 0.635 218 G HN 0.440 nan 8.290 nan 0.000 0.520 219 G N 0.418 109.192 108.800 -0.043 0.000 2.469 219 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 219 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 219 G C 0.673 175.565 174.900 -0.013 0.000 0.982 219 G CA 0.614 45.713 45.100 -0.002 0.000 1.401 219 G HN 0.563 nan 8.290 nan 0.000 0.453 220 E N 1.189 121.398 120.200 0.014 0.000 2.276 220 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 220 E C 1.364 177.984 176.600 0.033 0.000 0.983 220 E CA 0.494 56.899 56.400 0.009 0.000 0.861 220 E CB 0.295 29.995 29.700 0.000 0.000 0.817 220 E HN 0.574 nan 8.360 nan 0.000 0.485 221 T N -0.637 113.946 114.554 0.048 0.000 2.875 221 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 221 T C 0.212 174.972 174.700 0.099 0.000 0.995 221 T CA -0.856 61.274 62.100 0.051 0.000 1.060 221 T CB 1.757 70.615 68.868 -0.016 0.000 0.967 221 T HN -0.259 nan 8.240 nan 0.000 0.476 222 S N 3.370 119.126 115.700 0.093 0.000 2.488 222 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 222 S C 0.275 174.849 174.600 -0.044 0.000 1.259 222 S CA -0.536 57.701 58.200 0.061 0.000 1.061 222 S CB -0.366 62.930 63.200 0.159 0.000 0.910 222 S HN 0.923 nan 8.310 nan 0.000 0.491 223 E N 2.072 122.091 120.200 -0.302 0.000 2.331 223 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 223 E C -1.168 175.108 176.600 -0.540 0.000 1.224 223 E CA -1.042 55.119 56.400 -0.398 0.000 0.898 223 E CB 0.553 30.156 29.700 -0.161 0.000 1.591 223 E HN 0.397 nan 8.360 nan 0.000 0.463 224 M N 1.628 121.047 119.600 -0.301 0.000 2.185 224 M HA 0.349 4.829 4.480 -0.000 0.000 0.357 224 M C -1.780 174.351 176.300 -0.282 0.000 1.260 224 M CA 0.071 55.280 55.300 -0.152 0.000 1.124 224 M CB -0.173 32.420 32.600 -0.011 0.000 1.600 224 M HN 0.643 nan 8.290 nan 0.000 0.467 225 Y N 3.255 123.499 120.300 -0.092 0.000 2.602 225 Y HA 0.532 5.082 4.550 -0.000 0.000 0.342 225 Y C -0.822 175.027 175.900 -0.085 0.000 1.029 225 Y CA -0.980 57.067 58.100 -0.089 0.000 1.080 225 Y CB 1.757 40.154 38.460 -0.105 0.000 1.284 225 Y HN 0.614 nan 8.280 nan 0.000 0.485 226 L N 4.363 125.638 121.223 0.087 0.000 2.272 226 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 226 L C -0.735 176.088 176.870 -0.080 0.000 1.032 226 L CA -0.508 54.321 54.840 -0.019 0.000 0.810 226 L CB 0.380 42.428 42.059 -0.018 0.000 1.205 226 L HN 0.526 nan 8.230 nan 0.000 0.422 227 I N 1.427 121.853 120.570 -0.239 0.000 2.957 227 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 227 I C -0.930 174.967 176.117 -0.366 0.000 1.063 227 I CA -0.818 60.306 61.300 -0.292 0.000 1.033 227 I CB 2.083 39.882 38.000 -0.335 0.000 1.230 227 I HN 0.722 nan 8.210 nan 0.000 0.447 228 Q N 3.665 123.326 119.800 -0.232 0.000 2.891 228 Q HA 0.425 4.765 4.340 -0.000 0.000 0.242 228 Q C -2.410 173.532 176.000 -0.097 0.000 0.959 228 Q CA -1.555 54.157 55.803 -0.152 0.000 0.707 228 Q CB 1.972 30.662 28.738 -0.080 0.000 1.283 228 Q HN 0.472 nan 8.270 nan 0.000 0.480 229 P HA -0.110 nan 4.420 nan 0.000 0.216 229 P C -0.396 176.903 177.300 -0.001 0.000 1.150 229 P CA 1.322 64.412 63.100 -0.017 0.000 0.843 229 P CB 0.296 32.030 31.700 0.056 0.000 0.787 230 D N -4.129 116.280 120.400 0.015 0.000 2.596 230 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 230 D C 0.623 176.931 176.300 0.013 0.000 1.181 230 D CA -0.563 53.446 54.000 0.014 0.000 0.856 230 D CB 0.900 41.717 40.800 0.028 0.000 1.498 230 D HN -0.393 nan 8.370 nan 0.000 0.446 231 S N -0.281 115.424 115.700 0.007 0.000 2.442 231 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 231 S C 1.639 176.248 174.600 0.015 0.000 1.007 231 S CA 1.258 59.462 58.200 0.006 0.000 0.965 231 S CB -0.239 62.963 63.200 0.002 0.000 0.773 231 S HN 0.558 nan 8.310 nan 0.000 0.504 232 S N 0.768 116.482 115.700 0.022 0.000 2.548 232 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 232 S C 0.599 175.222 174.600 0.039 0.000 0.976 232 S CA -0.214 58.002 58.200 0.027 0.000 0.908 232 S CB -0.507 62.708 63.200 0.026 0.000 0.781 232 S HN 0.329 nan 8.310 nan 0.000 0.519 233 V N -0.194 119.751 119.914 0.051 0.000 2.539 233 V HA 0.684 4.804 4.120 -0.000 0.000 0.292 233 V C -0.271 175.874 176.094 0.085 0.000 1.045 233 V CA -1.235 61.114 62.300 0.081 0.000 0.945 233 V CB 1.119 33.018 31.823 0.128 0.000 0.993 233 V HN 0.145 nan 8.190 nan 0.000 0.464 234 K N 5.268 125.728 120.400 0.099 0.000 2.379 234 K HA 0.435 4.755 4.320 -0.000 0.000 0.284 234 K C -2.531 174.154 176.600 0.142 0.000 1.044 234 K CA -1.610 54.732 56.287 0.093 0.000 0.974 234 K CB 0.323 32.870 32.500 0.078 0.000 0.962 234 K HN 0.638 nan 8.250 nan 0.000 0.474 235 P HA -0.029 nan 4.420 nan 0.000 0.261 235 P C -1.435 175.921 177.300 0.095 0.000 1.173 235 P CA 0.462 63.572 63.100 0.016 0.000 0.760 235 P CB 0.004 31.695 31.700 -0.015 0.000 0.783 236 Y N 0.101 120.399 120.300 -0.003 0.000 2.605 236 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 236 Y C -0.100 175.795 175.900 -0.008 0.000 1.036 236 Y CA -1.730 56.363 58.100 -0.011 0.000 1.065 236 Y CB 1.336 39.785 38.460 -0.018 0.000 1.288 236 Y HN 0.099 nan 8.280 nan 0.000 0.481 237 R N 1.375 121.990 120.500 0.191 0.000 2.410 237 R HA 0.710 5.050 4.340 -0.000 0.000 0.288 237 R C -1.277 175.105 176.300 0.137 0.000 1.051 237 R CA -0.899 55.255 56.100 0.090 0.000 1.021 237 R CB 1.791 32.109 30.300 0.029 0.000 1.032 237 R HN 0.664 nan 8.270 nan 0.000 0.481 238 V N 2.764 122.738 119.914 0.099 0.000 3.204 238 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 238 V C -1.944 174.280 176.094 0.217 0.000 1.328 238 V CA -0.846 61.550 62.300 0.160 0.000 1.035 238 V CB 2.207 34.162 31.823 0.221 0.000 1.095 238 V HN 0.724 nan 8.190 nan 0.000 0.442 239 Y N 4.093 124.523 120.300 0.216 0.000 2.341 239 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 239 Y C 0.077 176.123 175.900 0.243 0.000 0.997 239 Y CA -0.279 57.965 58.100 0.240 0.000 1.149 239 Y CB 0.990 39.624 38.460 0.290 0.000 1.171 239 Y HN 0.769 nan 8.280 nan 0.000 0.494 240 c N 5.886 124.475 118.600 -0.019 0.000 2.330 240 c HA 0.252 4.822 4.570 -0.000 0.000 0.344 240 c C -0.273 173.849 174.090 0.054 0.000 1.273 240 c CA -0.772 55.589 56.329 0.053 0.000 1.879 240 c CB 0.164 42.629 42.510 -0.075 0.000 2.376 240 c HN 0.745 nan 8.230 nan 0.000 0.534 241 D N 3.806 124.353 120.400 0.245 0.000 2.373 241 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 241 D C 0.313 176.751 176.300 0.231 0.000 1.091 241 D CA -0.339 53.835 54.000 0.289 0.000 0.840 241 D CB 0.798 41.792 40.800 0.324 0.000 1.060 241 D HN 0.356 nan 8.370 nan 0.000 0.502 242 M N 3.048 122.738 119.600 0.150 0.000 2.475 242 M HA 0.176 4.656 4.480 -0.000 0.000 0.261 242 M C 0.070 176.438 176.300 0.113 0.000 1.177 242 M CA 0.066 55.426 55.300 0.100 0.000 0.979 242 M CB -0.713 31.913 32.600 0.044 0.000 1.482 242 M HN 0.277 nan 8.290 nan 0.000 0.484 243 N N -0.563 118.227 118.700 0.150 0.000 2.360 243 N HA 0.047 4.787 4.740 -0.000 0.000 0.211 243 N C -0.137 175.452 175.510 0.131 0.000 1.147 243 N CA 0.203 53.324 53.050 0.119 0.000 0.866 243 N CB 0.643 39.188 38.487 0.098 0.000 1.206 243 N HN 0.047 nan 8.380 nan 0.000 0.478 244 T N 2.252 116.909 114.554 0.171 0.000 2.779 244 T HA 0.080 4.430 4.350 -0.000 0.000 0.296 244 T C -0.417 174.452 174.700 0.282 0.000 0.938 244 T CA -0.097 62.084 62.100 0.136 0.000 1.119 244 T CB 0.244 69.105 68.868 -0.013 0.000 0.891 244 T HN 0.170 nan 8.240 nan 0.000 0.526 245 E N 3.957 124.274 120.200 0.195 0.000 2.173 245 E HA -0.326 4.024 4.350 -0.000 0.000 0.160 245 E C 0.389 177.153 176.600 0.273 0.000 1.581 245 E CA -0.046 56.493 56.400 0.232 0.000 0.618 245 E CB -1.032 28.837 29.700 0.281 0.000 1.049 245 E HN 0.749 nan 8.360 nan 0.000 0.311 246 N N -1.897 116.891 118.700 0.147 0.000 2.980 246 N HA -0.216 4.524 4.740 -0.000 0.000 0.219 246 N C 0.708 176.235 175.510 0.028 0.000 0.883 246 N CA 1.725 54.812 53.050 0.062 0.000 1.018 246 N CB -1.626 36.867 38.487 0.010 0.000 1.041 246 N HN 0.964 nan 8.380 nan 0.000 0.592 247 G N -0.641 108.242 108.800 0.138 0.000 2.692 247 G HA2 0.232 4.192 3.960 -0.000 0.000 0.248 247 G HA3 0.232 4.192 3.960 -0.000 0.000 0.248 247 G C 0.830 175.626 174.900 -0.173 0.000 1.340 247 G CA 1.431 46.596 45.100 0.108 0.000 0.896 247 G HN 1.527 nan 8.290 nan 0.000 0.570 248 G N -2.570 106.162 108.800 -0.113 0.000 2.147 248 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 248 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 248 G C 0.291 175.053 174.900 -0.230 0.000 1.005 248 G CA 0.997 45.969 45.100 -0.215 0.000 0.713 248 G HN 1.446 nan 8.290 nan 0.000 0.515 249 W N 0.515 121.818 121.300 0.006 0.000 2.338 249 W HA 0.579 5.239 4.660 0.000 0.000 0.307 249 W C 0.551 177.099 176.519 0.047 0.000 1.167 249 W CA -0.544 56.819 57.345 0.030 0.000 1.208 249 W CB 1.241 30.722 29.460 0.035 0.000 1.228 249 W HN 0.031 nan 8.180 nan 0.000 0.499 250 T N 3.614 118.352 114.554 0.307 0.000 2.727 250 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 250 T C 0.046 174.895 174.700 0.248 0.000 0.942 250 T CA -0.595 61.644 62.100 0.232 0.000 0.997 250 T CB 0.277 69.245 68.868 0.167 0.000 0.917 250 T HN 0.070 nan 8.240 nan 0.000 0.487 251 V N 5.298 125.375 119.914 0.272 0.000 2.521 251 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 251 V C 0.883 177.036 176.094 0.097 0.000 1.034 251 V CA 0.133 62.535 62.300 0.171 0.000 1.045 251 V CB 0.648 32.603 31.823 0.220 0.000 0.974 251 V HN 0.795 nan 8.190 nan 0.000 0.480 252 I N 2.125 122.646 120.570 -0.080 0.000 4.032 252 I HA 0.209 4.379 4.170 -0.000 0.000 0.313 252 I C 0.671 176.516 176.117 -0.453 0.000 1.272 252 I CA 0.943 62.124 61.300 -0.197 0.000 1.307 252 I CB 0.373 38.286 38.000 -0.145 0.000 1.155 252 I HN 0.652 nan 8.210 nan 0.000 0.431 253 Q N 0.913 120.494 119.800 -0.366 0.000 2.340 253 Q HA 0.378 4.718 4.340 -0.000 0.000 0.276 253 Q C -1.808 174.050 176.000 -0.237 0.000 1.048 253 Q CA -0.448 55.220 55.803 -0.225 0.000 0.832 253 Q CB 2.375 31.221 28.738 0.180 0.000 1.373 253 Q HN 0.145 nan 8.270 nan 0.000 0.409 254 N N 1.577 120.163 118.700 -0.189 0.000 2.406 254 N HA 0.469 5.209 4.740 -0.000 0.000 0.283 254 N C -1.874 173.606 175.510 -0.050 0.000 1.074 254 N CA -0.374 52.588 53.050 -0.147 0.000 0.916 254 N CB 1.221 39.574 38.487 -0.223 0.000 1.639 254 N HN 0.425 nan 8.380 nan 0.000 0.485 255 R N 1.954 122.404 120.500 -0.082 0.000 2.686 255 R HA 0.434 4.774 4.340 -0.000 0.000 0.283 255 R C -0.213 176.064 176.300 -0.038 0.000 0.978 255 R CA -0.445 55.613 56.100 -0.071 0.000 0.897 255 R CB 1.404 31.656 30.300 -0.080 0.000 1.192 255 R HN 0.906 nan 8.270 nan 0.000 0.457 256 Q N -0.530 119.234 119.800 -0.061 0.000 1.580 256 Q HA 0.055 4.395 4.340 -0.000 0.000 0.161 256 Q C -0.739 175.202 176.000 -0.097 0.000 0.694 256 Q CA 0.247 56.016 55.803 -0.057 0.000 0.719 256 Q CB 0.477 29.173 28.738 -0.070 0.000 1.184 256 Q HN 0.529 nan 8.270 nan 0.000 0.367 257 D N -0.993 119.228 120.400 -0.299 0.000 2.601 257 D HA 0.170 4.810 4.640 -0.000 0.000 0.350 257 D C 1.009 177.024 176.300 -0.474 0.000 1.386 257 D CA 0.434 54.294 54.000 -0.234 0.000 0.929 257 D CB -0.027 40.764 40.800 -0.016 0.000 1.456 257 D HN 0.360 nan 8.370 nan 0.000 0.430 258 G N 0.974 109.157 108.800 -1.027 0.000 2.168 258 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 258 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 258 G C 1.182 175.999 174.900 -0.139 0.000 0.997 258 G CA 1.075 45.789 45.100 -0.644 0.000 0.708 258 G HN 0.962 nan 8.290 nan 0.000 0.520 259 S N -1.948 113.703 115.700 -0.081 0.000 2.555 259 S HA 0.417 4.887 4.470 -0.000 0.000 0.230 259 S C 0.760 175.400 174.600 0.066 0.000 0.978 259 S CA 0.901 59.107 58.200 0.009 0.000 0.934 259 S CB 0.556 63.764 63.200 0.014 0.000 0.766 259 S HN 0.962 nan 8.310 nan 0.000 0.533 260 V N 1.691 121.689 119.914 0.140 0.000 2.789 260 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 260 V C -0.822 175.414 176.094 0.237 0.000 1.073 260 V CA -1.121 61.285 62.300 0.177 0.000 0.921 260 V CB 1.916 33.876 31.823 0.228 0.000 1.009 260 V HN 0.216 nan 8.190 nan 0.000 0.426 261 D N 1.815 122.259 120.400 0.073 0.000 2.348 261 D HA 0.217 4.857 4.640 -0.000 0.000 0.253 261 D C -0.081 176.177 176.300 -0.071 0.000 1.161 261 D CA 0.233 54.257 54.000 0.041 0.000 0.876 261 D CB 1.038 41.798 40.800 -0.067 0.000 1.160 261 D HN 0.377 nan 8.370 nan 0.000 0.459 262 F N 1.068 121.037 119.950 0.031 0.000 2.678 262 F HA 0.282 4.809 4.527 0.000 0.000 0.305 262 F C 1.813 177.683 175.800 0.117 0.000 1.090 262 F CA -0.350 57.709 58.000 0.099 0.000 1.272 262 F CB 0.881 40.018 39.000 0.229 0.000 1.060 262 F HN 0.441 nan 8.300 nan 0.000 0.576 263 G N 2.023 110.940 108.800 0.195 0.000 3.064 263 G HA2 0.395 4.355 3.960 -0.000 0.000 0.286 263 G HA3 0.395 4.355 3.960 -0.000 0.000 0.286 263 G C 0.172 175.227 174.900 0.259 0.000 0.834 263 G CA -0.342 44.922 45.100 0.273 0.000 1.856 263 G HN 0.086 nan 8.290 nan 0.000 0.559 264 R N 0.627 121.239 120.500 0.187 0.000 2.902 264 R HA 0.465 4.805 4.340 -0.000 0.000 0.258 264 R C 0.078 176.402 176.300 0.040 0.000 1.071 264 R CA -0.940 55.160 56.100 0.000 0.000 1.024 264 R CB 2.030 32.052 30.300 -0.463 0.000 1.184 264 R HN 0.228 nan 8.270 nan 0.000 0.492 265 K N 0.298 120.637 120.400 -0.103 0.000 2.233 265 K HA -0.009 4.311 4.320 -0.000 0.000 0.239 265 K C 0.970 177.682 176.600 0.187 0.000 1.064 265 K CA -0.360 55.855 56.287 -0.120 0.000 0.884 265 K CB 0.416 32.846 32.500 -0.116 0.000 1.166 265 K HN 0.536 nan 8.250 nan 0.000 0.512 266 W N 1.535 122.853 121.300 0.029 0.000 2.355 266 W HA -0.258 4.402 4.660 -0.000 0.000 0.309 266 W C 1.407 178.038 176.519 0.187 0.000 1.206 266 W CA 2.212 59.646 57.345 0.148 0.000 1.284 266 W CB -0.244 29.275 29.460 0.099 0.000 1.145 266 W HN 0.732 nan 8.180 nan 0.000 0.502 267 D N -0.446 120.112 120.400 0.263 0.000 2.092 267 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 267 D C -0.745 175.603 176.300 0.079 0.000 0.994 267 D CA 2.126 56.216 54.000 0.150 0.000 0.828 267 D CB -1.187 39.703 40.800 0.149 0.000 0.963 267 D HN -0.002 nan 8.370 nan 0.000 0.450 268 P HA -0.120 nan 4.420 nan 0.000 0.216 268 P C 0.779 178.195 177.300 0.195 0.000 1.150 268 P CA 1.049 64.198 63.100 0.082 0.000 0.837 268 P CB -0.113 31.540 31.700 -0.079 0.000 0.786 269 Y N -0.105 120.267 120.300 0.120 0.000 2.421 269 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 269 Y C 2.394 178.236 175.900 -0.097 0.000 1.136 269 Y CA 1.298 59.440 58.100 0.071 0.000 1.255 269 Y CB -0.327 38.083 38.460 -0.084 0.000 0.991 269 Y HN -0.090 nan 8.280 nan 0.000 0.552 270 K N -0.489 119.864 120.400 -0.077 0.000 2.137 270 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 270 K C 1.630 178.177 176.600 -0.089 0.000 1.052 270 K CA 0.894 57.061 56.287 -0.201 0.000 0.961 270 K CB 0.206 32.606 32.500 -0.167 0.000 0.741 270 K HN 0.153 nan 8.250 nan 0.000 0.452 271 Q N 0.029 119.820 119.800 -0.014 0.000 2.302 271 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 271 Q C 0.595 176.572 176.000 -0.038 0.000 0.936 271 Q CA 0.986 56.777 55.803 -0.021 0.000 0.886 271 Q CB 0.661 29.408 28.738 0.015 0.000 0.986 271 Q HN 0.487 nan 8.270 nan 0.000 0.487 272 G N 1.191 110.007 108.800 0.028 0.000 2.650 272 G HA2 0.028 3.988 3.960 -0.000 0.000 0.686 272 G HA3 0.028 3.988 3.960 -0.000 0.000 0.686 272 G C -0.784 174.134 174.900 0.031 0.000 1.205 272 G CA -0.422 44.652 45.100 -0.043 0.000 0.781 272 G HN 0.230 nan 8.290 nan 0.000 0.648 273 F N -1.106 118.832 119.950 -0.021 0.000 2.741 273 F HA 0.934 5.461 4.527 -0.000 0.000 0.313 273 F C 0.651 176.423 175.800 -0.047 0.000 1.153 273 F CA -0.181 57.767 58.000 -0.086 0.000 0.931 273 F CB 1.025 39.910 39.000 -0.192 0.000 1.335 273 F HN 2.563 nan 8.300 nan 0.000 0.460 274 G N 1.217 110.155 108.800 0.229 0.000 2.631 274 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.504 274 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.504 274 G C -1.999 172.950 174.900 0.082 0.000 1.306 274 G CA -0.856 44.346 45.100 0.170 0.000 0.897 274 G HN 0.976 nan 8.290 nan 0.000 0.520 275 N N 0.186 118.950 118.700 0.106 0.000 2.425 275 N HA 0.377 5.117 4.740 -0.000 0.000 0.268 275 N C 1.457 176.959 175.510 -0.012 0.000 0.991 275 N CA -0.129 52.941 53.050 0.034 0.000 0.931 275 N CB 1.917 40.438 38.487 0.057 0.000 1.130 275 N HN 0.388 nan 8.380 nan 0.000 0.493 276 V N 1.159 120.934 119.914 -0.231 0.000 2.358 276 V HA 0.001 4.121 4.120 -0.000 0.000 0.246 276 V C 0.945 177.039 176.094 -0.000 0.000 1.047 276 V CA 1.595 63.630 62.300 -0.442 0.000 1.035 276 V CB -0.350 31.225 31.823 -0.413 0.000 0.658 276 V HN 0.834 nan 8.190 nan 0.000 0.452 277 A N -0.939 121.909 122.820 0.047 0.000 2.608 277 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 277 A C -0.378 177.249 177.584 0.072 0.000 1.066 277 A CA 0.157 52.274 52.037 0.132 0.000 0.676 277 A CB 1.497 20.651 19.000 0.257 0.000 1.277 277 A HN 0.259 nan 8.150 nan 0.000 0.413 278 T N -1.030 113.565 114.554 0.069 0.000 2.916 278 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 278 T C -0.279 174.426 174.700 0.008 0.000 1.055 278 T CA -0.822 61.295 62.100 0.028 0.000 1.009 278 T CB 0.980 69.858 68.868 0.016 0.000 1.118 278 T HN 0.597 nan 8.240 nan 0.000 0.497 279 N N 1.063 119.749 118.700 -0.025 0.000 2.492 279 N HA 0.350 5.090 4.740 -0.000 0.000 0.260 279 N C -0.065 175.391 175.510 -0.090 0.000 1.215 279 N CA -0.048 52.958 53.050 -0.074 0.000 0.923 279 N CB 0.491 38.935 38.487 -0.071 0.000 1.092 279 N HN 0.685 nan 8.380 nan 0.000 0.448 280 T N 0.419 114.873 114.554 -0.167 0.000 2.913 280 T HA 0.086 4.436 4.350 -0.000 0.000 0.287 280 T C 0.790 175.415 174.700 -0.124 0.000 1.008 280 T CA -0.629 61.384 62.100 -0.145 0.000 1.067 280 T CB 0.850 69.587 68.868 -0.218 0.000 0.996 280 T HN 0.667 nan 8.240 nan 0.000 0.513 281 D N 2.499 122.854 120.400 -0.076 0.000 2.164 281 D HA -0.237 4.403 4.640 -0.000 0.000 0.595 281 D C 1.087 177.349 176.300 -0.063 0.000 0.823 281 D CA 2.078 56.045 54.000 -0.055 0.000 1.672 281 D CB -0.933 39.844 40.800 -0.038 0.000 0.508 281 D HN 0.818 nan 8.370 nan 0.000 0.376 282 G N -0.715 108.044 108.800 -0.070 0.000 4.876 282 G HA2 0.517 4.477 3.960 -0.000 0.000 0.304 282 G HA3 0.517 4.477 3.960 -0.000 0.000 0.304 282 G C -0.737 174.116 174.900 -0.078 0.000 1.396 282 G CA -0.674 44.389 45.100 -0.061 0.000 0.978 282 G HN 0.137 nan 8.290 nan 0.000 0.565 283 K N -0.253 120.062 120.400 -0.142 0.000 2.433 283 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 283 K C 0.560 177.067 176.600 -0.154 0.000 1.015 283 K CA -0.967 55.209 56.287 -0.185 0.000 0.860 283 K CB 1.428 33.634 32.500 -0.491 0.000 1.359 283 K HN 0.149 nan 8.250 nan 0.000 0.452 284 N N -0.654 118.021 118.700 -0.042 0.000 2.270 284 N HA 0.065 4.805 4.740 -0.000 0.000 0.198 284 N C -0.587 174.961 175.510 0.064 0.000 1.117 284 N CA -0.062 52.998 53.050 0.016 0.000 0.845 284 N CB -0.229 38.293 38.487 0.058 0.000 0.980 284 N HN 0.506 nan 8.380 nan 0.000 0.486 285 Y N -2.524 117.755 120.300 -0.035 0.000 2.570 285 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 285 Y C -0.806 175.073 175.900 -0.033 0.000 1.014 285 Y CA -2.339 55.728 58.100 -0.054 0.000 1.063 285 Y CB 0.697 39.106 38.460 -0.086 0.000 1.272 285 Y HN -0.178 nan 8.280 nan 0.000 0.477 286 c N 2.598 121.240 118.600 0.071 0.000 2.227 286 c HA 0.509 5.079 4.570 -0.000 0.000 0.333 286 c C 1.392 175.573 174.090 0.151 0.000 1.145 286 c CA 0.148 56.500 56.329 0.039 0.000 1.643 286 c CB -0.645 41.901 42.510 0.060 0.000 2.185 286 c HN 1.117 nan 8.230 nan 0.000 0.497 287 G N 2.811 111.669 108.800 0.096 0.000 3.233 287 G HA2 0.302 4.262 3.960 -0.000 0.000 0.234 287 G HA3 0.302 4.262 3.960 -0.000 0.000 0.234 287 G C 0.193 175.285 174.900 0.320 0.000 1.137 287 G CA 0.066 45.314 45.100 0.246 0.000 0.763 287 G HN 0.647 nan 8.290 nan 0.000 0.549 288 L N 2.147 123.521 121.223 0.253 0.000 2.333 288 L HA 0.409 4.749 4.340 -0.000 0.000 0.280 288 L C -2.273 174.652 176.870 0.093 0.000 1.004 288 L CA -2.277 52.659 54.840 0.160 0.000 0.820 288 L CB 2.708 44.799 42.059 0.054 0.000 1.247 288 L HN -0.102 nan 8.230 nan 0.000 0.416 289 P HA 0.181 nan 4.420 nan 0.000 0.278 289 P C -0.346 176.878 177.300 -0.126 0.000 1.238 289 P CA -0.071 62.724 63.100 -0.508 0.000 0.794 289 P CB 1.900 32.917 31.700 -1.137 0.000 0.955 290 G N 1.738 110.559 108.800 0.035 0.000 2.702 290 G HA2 0.318 4.278 3.960 -0.000 0.000 0.254 290 G HA3 0.318 4.278 3.960 -0.000 0.000 0.254 290 G C -0.797 174.200 174.900 0.162 0.000 1.380 290 G CA -0.588 44.564 45.100 0.086 0.000 1.042 290 G HN 0.474 nan 8.290 nan 0.000 0.557 291 E N -0.323 119.993 120.200 0.194 0.000 2.197 291 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 291 E C -1.400 175.441 176.600 0.402 0.000 0.995 291 E CA -0.234 56.325 56.400 0.265 0.000 0.808 291 E CB 1.700 31.573 29.700 0.288 0.000 1.093 291 E HN 0.523 nan 8.360 nan 0.000 0.394 292 Y N 0.068 120.505 120.300 0.228 0.000 2.732 292 Y HA 0.413 4.963 4.550 0.000 0.000 0.342 292 Y C -2.190 173.735 175.900 0.041 0.000 1.203 292 Y CA -1.348 56.773 58.100 0.034 0.000 1.092 292 Y CB 1.070 39.507 38.460 -0.039 0.000 1.345 292 Y HN 0.605 nan 8.280 nan 0.000 0.458 293 W N 5.912 126.969 121.300 -0.405 0.000 2.554 293 W HA 0.360 5.020 4.660 -0.000 0.000 0.324 293 W C -0.417 175.958 176.519 -0.241 0.000 1.018 293 W CA -1.029 56.038 57.345 -0.463 0.000 1.243 293 W CB 2.164 31.031 29.460 -0.989 0.000 1.345 293 W HN 0.920 nan 8.180 nan 0.000 0.441 294 L N 5.455 126.431 121.223 -0.411 0.000 2.081 294 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 294 L C 0.877 177.525 176.870 -0.370 0.000 1.080 294 L CA 2.802 57.505 54.840 -0.228 0.000 0.754 294 L CB -0.752 41.201 42.059 -0.176 0.000 0.893 294 L HN 0.693 nan 8.230 nan 0.000 0.433 295 G N -1.723 106.722 108.800 -0.592 0.000 3.014 295 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.683 295 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.683 295 G C 0.088 174.791 174.900 -0.328 0.000 1.271 295 G CA -0.042 44.891 45.100 -0.278 0.000 0.843 295 G HN 0.287 nan 8.290 nan 0.000 0.612 296 N N 0.404 118.914 118.700 -0.317 0.000 2.104 296 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 296 N C 1.496 176.724 175.510 -0.470 0.000 1.024 296 N CA 1.450 54.107 53.050 -0.656 0.000 0.853 296 N CB 0.010 37.525 38.487 -1.620 0.000 1.008 296 N HN 0.571 nan 8.380 nan 0.000 0.424 297 D N 0.919 121.153 120.400 -0.278 0.000 2.117 297 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 297 D C 1.734 177.983 176.300 -0.085 0.000 0.987 297 D CA 1.178 55.141 54.000 -0.061 0.000 0.829 297 D CB -0.041 40.752 40.800 -0.013 0.000 0.961 297 D HN 0.236 nan 8.370 nan 0.000 0.460 298 K N 0.058 120.354 120.400 -0.174 0.000 2.057 298 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 298 K C 2.293 178.842 176.600 -0.085 0.000 1.050 298 K CA 0.596 56.777 56.287 -0.177 0.000 0.935 298 K CB -0.046 32.215 32.500 -0.397 0.000 0.715 298 K HN 0.150 nan 8.250 nan 0.000 0.439 299 I N 0.560 121.050 120.570 -0.133 0.000 2.179 299 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 299 I C 2.633 178.732 176.117 -0.029 0.000 1.088 299 I CA 0.983 62.244 61.300 -0.066 0.000 1.357 299 I CB -0.336 37.601 38.000 -0.105 0.000 1.051 299 I HN 0.175 nan 8.210 nan 0.000 0.409 300 S N 0.228 115.908 115.700 -0.034 0.000 2.353 300 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 300 S C 2.129 176.734 174.600 0.008 0.000 1.035 300 S CA 1.753 59.958 58.200 0.009 0.000 1.025 300 S CB -0.325 62.942 63.200 0.112 0.000 0.902 300 S HN 0.411 nan 8.310 nan 0.000 0.440 301 Q N 0.499 120.314 119.800 0.025 0.000 2.135 301 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 301 Q C 2.248 178.269 176.000 0.037 0.000 0.981 301 Q CA 1.495 57.319 55.803 0.036 0.000 0.856 301 Q CB -0.466 28.302 28.738 0.050 0.000 0.902 301 Q HN 0.635 nan 8.270 nan 0.000 0.425 302 L N 0.369 121.621 121.223 0.048 0.000 2.056 302 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 302 L C 2.535 179.428 176.870 0.038 0.000 1.078 302 L CA 1.804 56.681 54.840 0.062 0.000 0.749 302 L CB -0.715 41.404 42.059 0.100 0.000 0.901 302 L HN 0.330 nan 8.230 nan 0.000 0.433 303 T N -3.497 111.055 114.554 -0.003 0.000 3.072 303 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 303 T C 1.767 176.436 174.700 -0.050 0.000 1.127 303 T CA 0.489 62.557 62.100 -0.052 0.000 1.107 303 T CB -0.150 68.565 68.868 -0.254 0.000 0.910 303 T HN 0.265 nan 8.240 nan 0.000 0.513 304 R N -0.318 120.165 120.500 -0.028 0.000 2.334 304 R HA 0.415 4.755 4.340 -0.000 0.000 0.216 304 R C 1.901 178.202 176.300 0.000 0.000 0.905 304 R CA -0.112 55.978 56.100 -0.017 0.000 1.064 304 R CB -0.083 30.212 30.300 -0.009 0.000 1.046 304 R HN 0.414 nan 8.270 nan 0.000 0.508 305 M N -0.297 119.308 119.600 0.008 0.000 2.394 305 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 305 M C 0.824 177.128 176.300 0.007 0.000 1.073 305 M CA 0.811 56.117 55.300 0.009 0.000 1.111 305 M CB 0.412 33.018 32.600 0.010 0.000 1.401 305 M HN 0.234 nan 8.290 nan 0.000 0.448 306 G N -0.577 108.231 108.800 0.014 0.000 2.320 306 G HA2 0.224 4.184 3.960 -0.000 0.000 0.297 306 G HA3 0.224 4.184 3.960 -0.000 0.000 0.297 306 G C -3.173 171.754 174.900 0.045 0.000 1.344 306 G CA -1.239 43.876 45.100 0.024 0.000 0.851 306 G HN -0.164 nan 8.290 nan 0.000 0.567 307 P HA 0.297 nan 4.420 nan 0.000 0.260 307 P C -0.329 177.061 177.300 0.149 0.000 1.172 307 P CA 0.732 63.889 63.100 0.095 0.000 0.760 307 P CB 0.622 32.423 31.700 0.168 0.000 0.773 308 T N 2.351 116.984 114.554 0.131 0.000 2.916 308 T HA 0.364 4.714 4.350 -0.000 0.000 0.298 308 T C -0.375 174.492 174.700 0.279 0.000 1.031 308 T CA -0.832 61.391 62.100 0.204 0.000 0.993 308 T CB 1.361 70.335 68.868 0.176 0.000 1.045 308 T HN 0.416 nan 8.240 nan 0.000 0.454 309 E N 2.161 122.575 120.200 0.357 0.000 2.232 309 E HA 0.776 5.126 4.350 -0.000 0.000 0.264 309 E C -1.243 175.620 176.600 0.438 0.000 0.973 309 E CA -1.104 55.551 56.400 0.424 0.000 0.849 309 E CB 1.648 31.671 29.700 0.538 0.000 1.198 309 E HN 0.321 nan 8.360 nan 0.000 0.407 310 L N 1.848 123.273 121.223 0.337 0.000 2.386 310 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 310 L C -1.939 174.886 176.870 -0.075 0.000 0.993 310 L CA -0.953 53.939 54.840 0.086 0.000 0.819 310 L CB 1.904 43.804 42.059 -0.265 0.000 1.294 310 L HN 0.666 nan 8.230 nan 0.000 0.414 311 L N 6.019 127.043 121.223 -0.331 0.000 2.376 311 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 311 L C -1.419 175.187 176.870 -0.441 0.000 0.987 311 L CA -0.131 54.316 54.840 -0.655 0.000 0.828 311 L CB 1.500 42.802 42.059 -1.262 0.000 1.249 311 L HN 0.581 nan 8.230 nan 0.000 0.409 312 I N 4.502 124.870 120.570 -0.336 0.000 2.389 312 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 312 I C -0.429 175.463 176.117 -0.375 0.000 0.999 312 I CA -0.439 60.693 61.300 -0.279 0.000 1.129 312 I CB 1.705 39.609 38.000 -0.161 0.000 1.288 312 I HN 0.615 nan 8.210 nan 0.000 0.444 313 E N 7.607 127.601 120.200 -0.344 0.000 2.244 313 E HA 0.774 5.124 4.350 -0.000 0.000 0.266 313 E C -0.828 175.592 176.600 -0.301 0.000 0.914 313 E CA -0.902 55.293 56.400 -0.342 0.000 0.794 313 E CB 2.645 32.166 29.700 -0.299 0.000 1.210 313 E HN 0.522 nan 8.360 nan 0.000 0.414 314 M N -0.322 119.093 119.600 -0.309 0.000 2.520 314 M HA 0.589 5.069 4.480 -0.000 0.000 0.280 314 M C -1.499 174.711 176.300 -0.151 0.000 1.232 314 M CA -0.823 54.353 55.300 -0.206 0.000 0.892 314 M CB 2.568 35.055 32.600 -0.188 0.000 1.728 314 M HN 0.398 nan 8.290 nan 0.000 0.475 315 E N 1.290 121.467 120.200 -0.039 0.000 2.340 315 E HA 0.411 4.761 4.350 -0.000 0.000 0.273 315 E C -1.772 174.874 176.600 0.076 0.000 0.891 315 E CA -0.572 55.837 56.400 0.014 0.000 0.757 315 E CB 2.506 32.148 29.700 -0.096 0.000 1.231 315 E HN 0.814 nan 8.360 nan 0.000 0.439 316 D N 0.991 121.503 120.400 0.187 0.000 2.539 316 D HA 0.106 4.746 4.640 -0.000 0.000 0.276 316 D C 0.254 176.507 176.300 -0.079 0.000 1.206 316 D CA -0.424 53.658 54.000 0.137 0.000 1.081 316 D CB 0.122 40.985 40.800 0.105 0.000 1.142 316 D HN 0.507 nan 8.370 nan 0.000 0.595 317 W N -0.850 120.528 121.300 0.130 0.000 3.292 317 W HA 0.280 4.940 4.660 0.000 0.000 0.263 317 W C 1.353 177.886 176.519 0.024 0.000 1.318 317 W CA -0.201 57.149 57.345 0.008 0.000 1.663 317 W CB 0.075 29.488 29.460 -0.077 0.000 1.114 317 W HN 0.277 nan 8.180 nan 0.000 0.706 318 K N -0.663 119.846 120.400 0.181 0.000 2.355 318 K HA 0.317 4.636 4.320 -0.000 0.000 0.198 318 K C 1.639 178.285 176.600 0.077 0.000 1.039 318 K CA 0.616 56.977 56.287 0.123 0.000 1.075 318 K CB 0.830 33.392 32.500 0.103 0.000 0.870 318 K HN 0.042 nan 8.250 nan 0.000 0.540 319 G N 1.272 110.103 108.800 0.051 0.000 2.232 319 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 319 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 319 G C -0.360 174.566 174.900 0.044 0.000 0.996 319 G CA -0.167 44.947 45.100 0.024 0.000 0.626 319 G HN 0.239 nan 8.290 nan 0.000 0.509 320 D N 1.769 122.232 120.400 0.104 0.000 2.399 320 D HA 0.524 5.164 4.640 -0.000 0.000 0.241 320 D C 0.758 177.155 176.300 0.160 0.000 1.133 320 D CA 0.679 54.769 54.000 0.150 0.000 0.890 320 D CB 0.895 41.848 40.800 0.256 0.000 1.201 320 D HN 0.759 nan 8.370 nan 0.000 0.432 321 K N -1.183 119.214 120.400 -0.005 0.000 2.512 321 K HA 0.747 5.067 4.320 -0.000 0.000 0.263 321 K C -0.956 175.375 176.600 -0.449 0.000 0.966 321 K CA -1.023 55.138 56.287 -0.209 0.000 0.851 321 K CB 2.001 34.402 32.500 -0.166 0.000 1.395 321 K HN 0.240 nan 8.250 nan 0.000 0.440 322 V N -2.552 116.958 119.914 -0.673 0.000 3.202 322 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 322 V C -1.622 174.141 176.094 -0.552 0.000 1.283 322 V CA -1.088 60.801 62.300 -0.686 0.000 1.065 322 V CB 1.838 32.999 31.823 -1.102 0.000 1.079 322 V HN 1.054 nan 8.190 nan 0.000 0.448 323 K N 0.998 121.127 120.400 -0.451 0.000 2.512 323 K HA 0.953 5.273 4.320 -0.000 0.000 0.263 323 K C -1.109 175.294 176.600 -0.328 0.000 0.966 323 K CA -0.468 55.580 56.287 -0.399 0.000 0.851 323 K CB 2.522 34.835 32.500 -0.311 0.000 1.395 323 K HN 1.655 nan 8.250 nan 0.000 0.440 324 A N 2.116 124.747 122.820 -0.315 0.000 2.340 324 A HA 0.376 4.696 4.320 -0.000 0.000 0.297 324 A C -1.534 175.909 177.584 -0.234 0.000 1.195 324 A CA -0.679 51.268 52.037 -0.150 0.000 0.769 324 A CB 0.583 19.609 19.000 0.043 0.000 1.163 324 A HN 0.703 nan 8.150 nan 0.000 0.472 325 H N 1.683 120.506 119.070 -0.413 0.000 2.467 325 H HA 0.449 5.005 4.556 -0.000 0.000 0.326 325 H C -1.635 173.431 175.328 -0.438 0.000 1.094 325 H CA 0.198 56.059 56.048 -0.312 0.000 1.253 325 H CB 0.942 30.549 29.762 -0.259 0.000 1.439 325 H HN 0.631 nan 8.280 nan 0.000 0.479 326 Y N 2.189 122.630 120.300 0.235 0.000 2.426 326 Y HA 0.175 4.725 4.550 -0.000 0.000 0.325 326 Y C 1.432 177.481 175.900 0.248 0.000 0.989 326 Y CA -0.506 57.728 58.100 0.224 0.000 1.284 326 Y CB 1.774 40.335 38.460 0.169 0.000 1.104 326 Y HN 0.873 nan 8.280 nan 0.000 0.481 327 G N 2.150 111.128 108.800 0.297 0.000 2.499 327 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.221 327 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.221 327 G C 0.675 175.599 174.900 0.040 0.000 1.109 327 G CA 0.830 46.057 45.100 0.211 0.000 0.749 327 G HN 0.756 nan 8.290 nan 0.000 0.568 328 G N -1.072 107.802 108.800 0.122 0.000 2.590 328 G HA2 0.523 4.483 3.960 -0.000 0.000 0.310 328 G HA3 0.523 4.483 3.960 -0.000 0.000 0.310 328 G C -1.927 173.112 174.900 0.232 0.000 1.347 328 G CA -0.701 44.440 45.100 0.068 0.000 0.963 328 G HN 0.151 nan 8.290 nan 0.000 0.494 329 F N 1.912 121.866 119.950 0.008 0.000 2.588 329 F HA 0.733 5.260 4.527 -0.000 0.000 0.318 329 F C -0.748 175.031 175.800 -0.035 0.000 1.155 329 F CA -0.583 57.405 58.000 -0.021 0.000 0.967 329 F CB 2.220 41.237 39.000 0.028 0.000 1.236 329 F HN 0.491 nan 8.300 nan 0.000 0.455 330 T N 4.979 119.123 114.554 -0.683 0.000 2.916 330 T HA 0.688 5.038 4.350 -0.000 0.000 0.305 330 T C -1.644 172.656 174.700 -0.667 0.000 1.119 330 T CA -0.719 61.011 62.100 -0.615 0.000 1.008 330 T CB 2.096 70.806 68.868 -0.263 0.000 1.129 330 T HN 0.379 nan 8.240 nan 0.000 0.480 331 V N 3.384 123.024 119.914 -0.456 0.000 2.462 331 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 331 V C -0.338 175.760 176.094 0.006 0.000 1.020 331 V CA -0.987 61.200 62.300 -0.189 0.000 0.857 331 V CB 1.665 33.416 31.823 -0.120 0.000 1.013 331 V HN 0.763 nan 8.190 nan 0.000 0.431 332 Q N 2.685 122.534 119.800 0.082 0.000 2.535 332 Q HA 0.205 4.545 4.340 -0.000 0.000 0.228 332 Q C 0.480 176.605 176.000 0.208 0.000 1.062 332 Q CA -0.087 55.784 55.803 0.112 0.000 0.967 332 Q CB 0.708 29.510 28.738 0.106 0.000 1.273 332 Q HN 0.940 nan 8.270 nan 0.000 0.554 333 N N -0.662 118.120 118.700 0.136 0.000 2.255 333 N HA -0.114 4.626 4.740 -0.000 0.000 0.253 333 N C 0.729 176.147 175.510 -0.152 0.000 1.313 333 N CA 0.094 53.222 53.050 0.130 0.000 0.912 333 N CB 0.275 38.813 38.487 0.085 0.000 1.145 333 N HN 0.691 nan 8.380 nan 0.000 0.511 334 E N -1.131 118.903 120.200 -0.276 0.000 2.106 334 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 334 E C 1.720 178.189 176.600 -0.218 0.000 0.984 334 E CA 1.064 57.127 56.400 -0.561 0.000 0.806 334 E CB -0.367 29.252 29.700 -0.136 0.000 0.750 334 E HN 0.657 nan 8.360 nan 0.000 0.458 335 A N 1.187 123.951 122.820 -0.093 0.000 1.978 335 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 335 A C 1.716 179.261 177.584 -0.065 0.000 1.170 335 A CA 1.356 53.358 52.037 -0.057 0.000 0.636 335 A CB -0.325 18.662 19.000 -0.021 0.000 0.810 335 A HN 0.263 nan 8.150 nan 0.000 0.448 336 N N -0.270 118.405 118.700 -0.042 0.000 2.276 336 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 336 N C -0.578 174.981 175.510 0.083 0.000 1.127 336 N CA 0.243 53.316 53.050 0.038 0.000 0.834 336 N CB 0.190 38.739 38.487 0.102 0.000 1.014 336 N HN 0.447 nan 8.380 nan 0.000 0.491 337 K N 0.136 120.502 120.400 -0.056 0.000 3.069 337 K HA -0.230 4.090 4.320 -0.000 0.000 0.267 337 K C -0.833 175.974 176.600 0.346 0.000 1.082 337 K CA 0.275 56.616 56.287 0.089 0.000 0.782 337 K CB -1.897 30.603 32.500 -0.001 0.000 1.230 337 K HN 0.230 nan 8.250 nan 0.000 0.488 338 Y N -2.030 118.495 120.300 0.376 0.000 3.721 338 Y HA -0.318 4.232 4.550 -0.000 0.000 0.218 338 Y C 0.908 177.120 175.900 0.521 0.000 1.188 338 Y CA 1.380 59.693 58.100 0.354 0.000 1.607 338 Y CB -2.440 36.149 38.460 0.215 0.000 1.496 338 Y HN 0.548 nan 8.280 nan 0.000 0.626 339 Q N 0.753 120.878 119.800 0.542 0.000 2.310 339 Q HA 0.192 4.532 4.340 -0.000 0.000 0.315 339 Q C 0.319 176.390 176.000 0.119 0.000 1.081 339 Q CA 0.270 56.300 55.803 0.379 0.000 0.981 339 Q CB 0.430 29.310 28.738 0.238 0.000 1.184 339 Q HN 0.600 nan 8.270 nan 0.000 0.389 340 I N 2.081 122.563 120.570 -0.146 0.000 2.577 340 I HA 0.420 4.590 4.170 -0.000 0.000 0.305 340 I C -0.901 175.027 176.117 -0.316 0.000 0.986 340 I CA -0.279 60.731 61.300 -0.484 0.000 1.189 340 I CB 1.790 39.018 38.000 -1.286 0.000 1.355 340 I HN 0.608 nan 8.210 nan 0.000 0.476 341 S N 5.640 121.169 115.700 -0.285 0.000 2.603 341 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 341 S C -1.317 173.227 174.600 -0.094 0.000 1.168 341 S CA -0.517 57.581 58.200 -0.170 0.000 0.963 341 S CB 1.195 64.315 63.200 -0.132 0.000 1.078 341 S HN 0.544 nan 8.310 nan 0.000 0.477 342 V N 2.511 122.385 119.914 -0.067 0.000 3.049 342 V HA 0.922 5.042 4.120 -0.000 0.000 0.309 342 V C -0.818 175.328 176.094 0.087 0.000 1.148 342 V CA -1.051 61.251 62.300 0.002 0.000 0.990 342 V CB 1.594 33.266 31.823 -0.251 0.000 1.039 342 V HN 1.019 nan 8.190 nan 0.000 0.430 343 N N -0.071 118.759 118.700 0.217 0.000 3.308 343 N HA 0.421 5.161 4.740 -0.000 0.000 0.276 343 N C -0.955 174.725 175.510 0.282 0.000 1.533 343 N CA -0.791 52.399 53.050 0.234 0.000 0.878 343 N CB 0.694 39.243 38.487 0.103 0.000 1.566 343 N HN 0.732 nan 8.380 nan 0.000 0.546 344 K N -1.040 119.474 120.400 0.190 0.000 3.451 344 K HA -0.278 4.042 4.320 -0.000 0.000 0.273 344 K C -1.167 175.511 176.600 0.130 0.000 0.944 344 K CA 0.394 56.760 56.287 0.132 0.000 0.734 344 K CB -1.702 30.835 32.500 0.062 0.000 1.437 344 K HN 0.532 nan 8.250 nan 0.000 0.454 345 Y N 2.001 122.327 120.300 0.043 0.000 2.357 345 Y HA 0.254 4.804 4.550 -0.000 0.000 0.340 345 Y C 0.453 176.285 175.900 -0.115 0.000 1.260 345 Y CA 0.097 58.099 58.100 -0.163 0.000 1.425 345 Y CB 0.762 39.139 38.460 -0.139 0.000 1.326 345 Y HN 0.370 nan 8.280 nan 0.000 0.580 346 R N 2.831 122.345 120.500 -1.644 0.000 2.725 346 R HA 0.663 5.003 4.340 -0.000 0.000 0.254 346 R C -1.187 174.456 176.300 -1.095 0.000 1.076 346 R CA -0.351 55.020 56.100 -1.215 0.000 0.940 346 R CB 0.865 30.867 30.300 -0.496 0.000 1.260 346 R HN 1.239 nan 8.270 nan 0.000 0.466 347 G N 0.159 108.571 108.800 -0.647 0.000 2.356 347 G HA2 0.200 4.160 3.960 -0.000 0.000 0.266 347 G HA3 0.200 4.160 3.960 -0.000 0.000 0.266 347 G C -0.079 174.754 174.900 -0.111 0.000 1.312 347 G CA -0.128 44.789 45.100 -0.304 0.000 0.922 347 G HN 0.931 nan 8.290 nan 0.000 0.480 348 T N -1.762 112.720 114.554 -0.119 0.000 2.975 348 T HA 0.677 5.027 4.350 -0.000 0.000 0.257 348 T C 1.130 175.733 174.700 -0.161 0.000 1.003 348 T CA 1.545 63.569 62.100 -0.125 0.000 0.932 348 T CB 0.472 69.217 68.868 -0.205 0.000 1.087 348 T HN 1.754 nan 8.240 nan 0.000 0.512 349 A N 1.145 123.862 122.820 -0.172 0.000 2.246 349 A HA 0.792 5.112 4.320 -0.000 0.000 0.291 349 A C 0.835 178.558 177.584 0.231 0.000 1.103 349 A CA -0.219 51.721 52.037 -0.163 0.000 0.844 349 A CB -0.199 18.506 19.000 -0.492 0.000 1.136 349 A HN 0.498 nan 8.150 nan 0.000 0.500 350 G N -0.857 108.229 108.800 0.476 0.000 2.507 350 G HA2 0.345 4.305 3.960 -0.000 0.000 0.271 350 G HA3 0.345 4.305 3.960 -0.000 0.000 0.271 350 G C 0.134 175.166 174.900 0.221 0.000 1.189 350 G CA -0.503 44.791 45.100 0.323 0.000 0.859 350 G HN 0.849 nan 8.290 nan 0.000 0.542 351 N N 1.165 119.681 118.700 -0.307 0.000 2.971 351 N HA 0.236 4.976 4.740 -0.000 0.000 0.294 351 N C 1.619 177.071 175.510 -0.097 0.000 1.210 351 N CA 0.058 52.739 53.050 -0.614 0.000 1.157 351 N CB 0.074 37.908 38.487 -1.088 0.000 1.450 351 N HN 0.470 nan 8.380 nan 0.000 0.527 352 A N 3.004 125.850 122.820 0.042 0.000 1.902 352 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 352 A C 2.035 179.606 177.584 -0.022 0.000 1.181 352 A CA 0.873 52.798 52.037 -0.188 0.000 0.623 352 A CB -0.335 18.131 19.000 -0.891 0.000 0.818 352 A HN 0.633 nan 8.150 nan 0.000 0.443 353 L N -1.678 119.618 121.223 0.122 0.000 2.083 353 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 353 L C 2.642 179.543 176.870 0.051 0.000 1.083 353 L CA 1.623 56.543 54.840 0.132 0.000 0.752 353 L CB -0.549 41.462 42.059 -0.080 0.000 0.899 353 L HN 0.418 nan 8.230 nan 0.000 0.433 354 M N -1.379 118.264 119.600 0.072 0.000 2.516 354 M HA 0.002 4.482 4.480 -0.000 0.000 0.259 354 M C 0.732 177.028 176.300 -0.007 0.000 1.146 354 M CA 0.752 56.076 55.300 0.040 0.000 1.122 354 M CB 0.229 32.898 32.600 0.115 0.000 1.341 354 M HN 0.049 nan 8.290 nan 0.000 0.478 355 D N -0.082 120.300 120.400 -0.030 0.000 2.449 355 D HA 0.287 4.927 4.640 -0.000 0.000 0.210 355 D C 0.797 177.053 176.300 -0.073 0.000 1.094 355 D CA 0.677 54.647 54.000 -0.049 0.000 0.846 355 D CB 0.691 41.460 40.800 -0.052 0.000 1.003 355 D HN 0.318 nan 8.370 nan 0.000 0.504 356 G N 1.130 109.871 108.800 -0.097 0.000 2.829 356 G HA2 0.019 3.979 3.960 -0.000 0.000 0.628 356 G HA3 0.019 3.979 3.960 -0.000 0.000 0.628 356 G C 0.165 175.000 174.900 -0.109 0.000 1.412 356 G CA -0.568 44.455 45.100 -0.129 0.000 0.864 356 G HN 0.475 nan 8.290 nan 0.000 0.544 357 A N 0.078 122.828 122.820 -0.117 0.000 2.566 357 A HA 0.530 4.850 4.320 -0.000 0.000 0.245 357 A C 1.792 179.341 177.584 -0.058 0.000 1.056 357 A CA 1.415 53.397 52.037 -0.092 0.000 0.757 357 A CB 0.010 18.949 19.000 -0.102 0.000 0.979 357 A HN 2.383 nan 8.150 nan 0.000 0.508 358 S N 1.520 117.202 115.700 -0.030 0.000 2.561 358 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 358 S C 1.006 175.603 174.600 -0.006 0.000 0.977 358 S CA 0.952 59.146 58.200 -0.010 0.000 0.926 358 S CB -0.134 63.077 63.200 0.018 0.000 0.769 358 S HN 0.769 nan 8.310 nan 0.000 0.533 359 Q N 0.696 120.489 119.800 -0.011 0.000 2.403 359 Q HA 0.448 4.788 4.340 -0.000 0.000 0.203 359 Q C 0.157 176.146 176.000 -0.018 0.000 0.932 359 Q CA 0.241 56.039 55.803 -0.008 0.000 0.945 359 Q CB -0.004 28.733 28.738 -0.003 0.000 1.045 359 Q HN 0.547 nan 8.270 nan 0.000 0.511 360 L N -0.470 120.734 121.223 -0.031 0.000 2.304 360 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 360 L C -0.422 176.428 176.870 -0.034 0.000 1.010 360 L CA -1.103 53.714 54.840 -0.038 0.000 0.813 360 L CB 1.159 43.183 42.059 -0.058 0.000 1.315 360 L HN 0.072 nan 8.230 nan 0.000 0.445 361 M N -0.701 118.879 119.600 -0.033 0.000 2.791 361 M HA 0.670 5.150 4.480 -0.000 0.000 0.286 361 M C 0.502 176.783 176.300 -0.032 0.000 1.238 361 M CA 0.059 55.343 55.300 -0.028 0.000 0.762 361 M CB 1.496 34.084 32.600 -0.021 0.000 1.758 361 M HN 0.734 nan 8.290 nan 0.000 0.447 362 G N 0.816 109.600 108.800 -0.027 0.000 2.582 362 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.300 362 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.300 362 G C 0.593 175.473 174.900 -0.034 0.000 1.300 362 G CA 0.701 45.785 45.100 -0.026 0.000 0.959 362 G HN 0.973 nan 8.290 nan 0.000 0.548 363 E N 1.216 121.396 120.200 -0.033 0.000 2.478 363 E HA -0.062 4.288 4.350 -0.000 0.000 0.198 363 E C 1.769 178.335 176.600 -0.056 0.000 1.046 363 E CA 1.312 57.689 56.400 -0.039 0.000 0.870 363 E CB -0.442 29.241 29.700 -0.029 0.000 0.818 363 E HN 0.528 nan 8.360 nan 0.000 0.527 364 N N 1.319 119.985 118.700 -0.058 0.000 2.188 364 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 364 N C 1.919 177.376 175.510 -0.088 0.000 1.018 364 N CA 1.145 54.150 53.050 -0.076 0.000 0.858 364 N CB -0.173 38.275 38.487 -0.065 0.000 0.989 364 N HN 0.342 nan 8.380 nan 0.000 0.426 365 R N 0.814 121.270 120.500 -0.074 0.000 2.066 365 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 365 R C 2.023 178.270 176.300 -0.089 0.000 1.122 365 R CA 1.563 57.614 56.100 -0.081 0.000 0.974 365 R CB -0.315 29.948 30.300 -0.061 0.000 0.871 365 R HN 0.201 nan 8.270 nan 0.000 0.435 366 T N -0.297 114.214 114.554 -0.072 0.000 2.977 366 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 366 T C 1.777 176.427 174.700 -0.084 0.000 1.105 366 T CA 1.351 63.409 62.100 -0.071 0.000 1.116 366 T CB -0.299 68.540 68.868 -0.049 0.000 0.878 366 T HN 0.484 nan 8.240 nan 0.000 0.509 367 M N 1.356 120.899 119.600 -0.094 0.000 2.561 367 M HA 0.240 4.720 4.480 -0.000 0.000 0.238 367 M C 1.375 177.594 176.300 -0.136 0.000 1.131 367 M CA 0.769 56.009 55.300 -0.101 0.000 1.046 367 M CB -0.425 32.112 32.600 -0.105 0.000 1.532 367 M HN 0.203 nan 8.290 nan 0.000 0.497 368 T N -1.398 113.055 114.554 -0.168 0.000 3.248 368 T HA 0.473 4.823 4.350 -0.000 0.000 0.271 368 T C 0.152 174.634 174.700 -0.364 0.000 1.005 368 T CA -0.493 61.466 62.100 -0.236 0.000 0.902 368 T CB -0.410 68.332 68.868 -0.210 0.000 1.102 368 T HN 0.352 nan 8.240 nan 0.000 0.548 369 I N 1.963 122.355 120.570 -0.296 0.000 2.396 369 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 369 I C 1.283 177.194 176.117 -0.345 0.000 0.999 369 I CA -0.929 60.205 61.300 -0.278 0.000 1.310 369 I CB 1.152 39.069 38.000 -0.138 0.000 1.404 369 I HN 0.271 nan 8.210 nan 0.000 0.496 370 H N 3.049 122.110 119.070 -0.016 0.000 2.516 370 H HA 0.061 4.617 4.556 0.000 0.000 0.284 370 H C 0.611 175.866 175.328 -0.122 0.000 0.999 370 H CA 0.118 56.145 56.048 -0.034 0.000 1.303 370 H CB 0.003 29.762 29.762 -0.006 0.000 1.452 370 H HN 0.502 nan 8.280 nan 0.000 0.530 371 N N 0.883 119.561 118.700 -0.037 0.000 2.359 371 N HA -0.021 4.719 4.740 -0.000 0.000 0.261 371 N C 1.255 176.697 175.510 -0.114 0.000 1.267 371 N CA 1.468 54.455 53.050 -0.105 0.000 0.864 371 N CB 0.195 38.638 38.487 -0.074 0.000 1.063 371 N HN 0.596 nan 8.380 nan 0.000 0.474 372 G N 2.554 111.260 108.800 -0.157 0.000 2.217 372 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 372 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 372 G C 0.164 174.914 174.900 -0.251 0.000 0.990 372 G CA 0.246 45.239 45.100 -0.179 0.000 0.627 372 G HN 0.537 nan 8.290 nan 0.000 0.522 373 M N 0.307 119.815 119.600 -0.153 0.000 2.228 373 M HA 0.627 5.107 4.480 -0.000 0.000 0.326 373 M C 0.637 176.963 176.300 0.043 0.000 1.122 373 M CA -0.742 54.511 55.300 -0.078 0.000 1.161 373 M CB -0.238 32.434 32.600 0.120 0.000 1.437 373 M HN 0.010 nan 8.290 nan 0.000 0.465 374 F N 0.180 120.311 119.950 0.303 0.000 2.380 374 F HA 0.410 4.937 4.527 -0.000 0.000 0.319 374 F C 0.088 176.166 175.800 0.464 0.000 1.113 374 F CA -0.633 57.600 58.000 0.389 0.000 1.056 374 F CB 0.372 39.532 39.000 0.268 0.000 1.289 374 F HN 0.293 nan 8.300 nan 0.000 0.515 375 F N 0.805 121.080 119.950 0.542 0.000 2.396 375 F HA 0.468 4.995 4.527 0.000 0.000 0.343 375 F C 0.074 176.083 175.800 0.348 0.000 1.104 375 F CA 0.052 58.140 58.000 0.147 0.000 1.161 375 F CB 0.623 39.632 39.000 0.015 0.000 1.146 375 F HN 0.239 nan 8.300 nan 0.000 0.522 376 S N 2.199 117.783 115.700 -0.193 0.000 2.568 376 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 376 S C -0.743 173.829 174.600 -0.046 0.000 1.089 376 S CA -0.709 57.549 58.200 0.095 0.000 0.945 376 S CB 1.927 65.262 63.200 0.225 0.000 1.077 376 S HN 0.736 nan 8.310 nan 0.000 0.485 377 T N -0.633 114.007 114.554 0.145 0.000 2.903 377 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 377 T C 0.372 175.132 174.700 0.100 0.000 1.093 377 T CA -0.835 61.320 62.100 0.091 0.000 1.002 377 T CB 0.558 69.529 68.868 0.172 0.000 1.127 377 T HN 0.646 nan 8.240 nan 0.000 0.488 378 Y N 0.795 121.143 120.300 0.081 0.000 2.736 378 Y HA 0.059 4.609 4.550 0.000 0.000 0.298 378 Y C 0.971 176.900 175.900 0.048 0.000 1.156 378 Y CA 0.999 59.125 58.100 0.043 0.000 1.384 378 Y CB -0.650 37.836 38.460 0.043 0.000 0.976 378 Y HN 0.710 nan 8.280 nan 0.000 0.556 379 D N -0.522 119.839 120.400 -0.064 0.000 2.503 379 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 379 D C -0.207 176.071 176.300 -0.037 0.000 1.183 379 D CA -0.272 53.704 54.000 -0.040 0.000 0.827 379 D CB 0.088 40.803 40.800 -0.143 0.000 1.034 379 D HN 0.248 nan 8.370 nan 0.000 0.510 380 R N 1.206 121.695 120.500 -0.018 0.000 2.810 380 R HA 0.181 4.521 4.340 -0.000 0.000 0.280 380 R C -1.862 174.412 176.300 -0.044 0.000 1.517 380 R CA -0.342 55.689 56.100 -0.115 0.000 1.063 380 R CB 0.428 30.554 30.300 -0.290 0.000 1.275 380 R HN -0.168 nan 8.270 nan 0.000 0.464 381 D N 2.176 122.547 120.400 -0.048 0.000 2.317 381 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 381 D C -0.546 175.756 176.300 0.003 0.000 1.174 381 D CA 0.225 54.225 54.000 0.001 0.000 0.866 381 D CB 0.887 41.678 40.800 -0.014 0.000 1.127 381 D HN 0.518 nan 8.370 nan 0.000 0.467 382 N N 2.762 121.518 118.700 0.092 0.000 2.301 382 N HA 0.034 4.774 4.740 -0.000 0.000 0.247 382 N C -0.624 175.057 175.510 0.285 0.000 1.347 382 N CA -0.354 52.780 53.050 0.141 0.000 0.844 382 N CB 0.543 39.112 38.487 0.137 0.000 1.332 382 N HN 0.512 nan 8.380 nan 0.000 0.494 383 D N -1.065 119.483 120.400 0.247 0.000 2.393 383 D HA 0.222 4.862 4.640 -0.000 0.000 0.246 383 D C 1.492 177.958 176.300 0.276 0.000 1.275 383 D CA -0.298 53.878 54.000 0.294 0.000 0.979 383 D CB 0.352 41.325 40.800 0.289 0.000 1.101 383 D HN -0.036 nan 8.370 nan 0.000 0.505 384 G N -1.831 107.125 108.800 0.259 0.000 3.042 384 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 384 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 384 G C -0.316 174.739 174.900 0.259 0.000 1.166 384 G CA -0.551 44.676 45.100 0.212 0.000 0.767 384 G HN 0.453 nan 8.290 nan 0.000 0.546 385 W N 2.692 124.031 121.300 0.065 0.000 1.836 385 W HA 0.482 5.142 4.660 -0.000 0.000 0.449 385 W C -0.171 176.367 176.519 0.032 0.000 0.787 385 W CA -1.975 55.392 57.345 0.038 0.000 1.729 385 W CB -0.829 28.646 29.460 0.026 0.000 1.802 385 W HN -0.170 nan 8.180 nan 0.000 0.257 386 L N 5.089 126.460 121.223 0.246 0.000 2.500 386 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 386 L C 0.929 177.806 176.870 0.013 0.000 1.149 386 L CA 0.827 55.726 54.840 0.098 0.000 0.897 386 L CB 0.021 42.139 42.059 0.098 0.000 1.178 386 L HN 0.177 nan 8.230 nan 0.000 0.473 387 T N 0.425 114.922 114.554 -0.095 0.000 2.770 387 T HA 0.080 4.430 4.350 -0.000 0.000 0.323 387 T C 0.336 174.943 174.700 -0.155 0.000 1.683 387 T CA -0.017 61.992 62.100 -0.153 0.000 1.024 387 T CB 1.748 70.427 68.868 -0.315 0.000 1.557 387 T HN 0.441 nan 8.240 nan 0.000 0.494 388 S N 1.032 116.656 115.700 -0.126 0.000 2.371 388 S HA 0.069 4.539 4.470 -0.000 0.000 0.221 388 S C 0.626 175.146 174.600 -0.134 0.000 1.036 388 S CA 1.087 59.224 58.200 -0.106 0.000 0.965 388 S CB -0.457 62.700 63.200 -0.072 0.000 0.845 388 S HN 0.793 nan 8.310 nan 0.000 0.475 389 D N 2.731 123.036 120.400 -0.158 0.000 2.661 389 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 389 D C -1.380 174.803 176.300 -0.195 0.000 1.196 389 D CA -1.017 52.883 54.000 -0.166 0.000 0.881 389 D CB 1.153 41.838 40.800 -0.192 0.000 1.141 389 D HN 0.240 nan 8.370 nan 0.000 0.530 390 P HA -0.057 nan 4.420 nan 0.000 0.237 390 P C 0.449 177.673 177.300 -0.127 0.000 1.178 390 P CA 0.313 63.341 63.100 -0.120 0.000 0.766 390 P CB 0.423 32.078 31.700 -0.076 0.000 0.876 391 R N 0.595 121.013 120.500 -0.138 0.000 2.702 391 R HA 0.267 4.607 4.340 -0.000 0.000 0.314 391 R C 0.256 176.451 176.300 -0.176 0.000 1.152 391 R CA -0.084 55.945 56.100 -0.119 0.000 1.097 391 R CB 0.035 30.295 30.300 -0.067 0.000 1.343 391 R HN 0.269 nan 8.270 nan 0.000 0.575 392 K N 1.117 121.325 120.400 -0.320 0.000 2.950 392 K HA 0.237 4.557 4.320 -0.000 0.000 0.199 392 K C -0.737 175.467 176.600 -0.661 0.000 1.144 392 K CA -0.153 55.765 56.287 -0.615 0.000 0.983 392 K CB 1.514 33.375 32.500 -1.064 0.000 1.187 392 K HN 0.030 nan 8.250 nan 0.000 0.595 393 Q N 0.325 120.018 119.800 -0.179 0.000 2.353 393 Q HA 0.273 4.613 4.340 -0.000 0.000 0.268 393 Q C 0.466 176.548 176.000 0.136 0.000 1.045 393 Q CA -0.768 55.028 55.803 -0.012 0.000 0.811 393 Q CB 2.014 30.722 28.738 -0.050 0.000 1.305 393 Q HN 0.403 nan 8.270 nan 0.000 0.447 394 c N 0.480 119.176 118.600 0.161 0.000 2.413 394 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 394 c C 1.447 175.273 174.090 -0.440 0.000 1.265 394 c CA 0.897 57.170 56.329 -0.093 0.000 1.752 394 c CB -0.132 42.253 42.510 -0.208 0.000 1.998 394 c HN 0.751 nan 8.230 nan 0.000 0.489 395 S N 1.046 116.500 115.700 -0.410 0.000 2.415 395 S HA 0.270 4.740 4.470 -0.000 0.000 0.313 395 S C 0.070 174.638 174.600 -0.054 0.000 1.067 395 S CA -0.282 57.749 58.200 -0.283 0.000 1.099 395 S CB -0.243 62.901 63.200 -0.093 0.000 0.991 395 S HN 0.287 nan 8.310 nan 0.000 0.491 396 K N 1.984 122.337 120.400 -0.080 0.000 2.362 396 K HA 0.293 4.613 4.320 -0.000 0.000 0.245 396 K C 0.286 176.809 176.600 -0.128 0.000 1.040 396 K CA -0.699 55.488 56.287 -0.167 0.000 0.961 396 K CB 0.269 32.505 32.500 -0.439 0.000 1.252 396 K HN 0.561 nan 8.250 nan 0.000 0.503 397 E N 1.804 121.888 120.200 -0.193 0.000 2.498 397 E HA -0.125 4.225 4.350 -0.000 0.000 0.252 397 E C -0.188 176.265 176.600 -0.245 0.000 1.025 397 E CA 0.921 57.086 56.400 -0.392 0.000 0.938 397 E CB -0.110 29.552 29.700 -0.063 0.000 0.947 397 E HN 0.591 nan 8.360 nan 0.000 0.478 398 D N 1.164 121.269 120.400 -0.491 0.000 3.070 398 D HA -0.141 4.499 4.640 -0.000 0.000 0.210 398 D C 0.280 176.635 176.300 0.093 0.000 1.103 398 D CA 1.188 55.139 54.000 -0.080 0.000 0.980 398 D CB -0.966 39.805 40.800 -0.047 0.000 1.100 398 D HN 0.533 nan 8.370 nan 0.000 0.423 399 G N -0.636 108.246 108.800 0.136 0.000 2.504 399 G HA2 0.577 4.537 3.960 -0.000 0.000 0.288 399 G HA3 0.577 4.537 3.960 -0.000 0.000 0.288 399 G C 0.687 175.749 174.900 0.271 0.000 1.182 399 G CA -0.213 44.996 45.100 0.182 0.000 0.894 399 G HN 0.356 nan 8.290 nan 0.000 0.521 400 G N -1.098 107.850 108.800 0.248 0.000 2.599 400 G HA2 0.525 4.485 3.960 -0.000 0.000 0.264 400 G HA3 0.525 4.485 3.960 -0.000 0.000 0.264 400 G C 0.445 175.405 174.900 0.099 0.000 1.200 400 G CA 0.127 45.385 45.100 0.263 0.000 0.896 400 G HN 0.824 nan 8.290 nan 0.000 0.536 401 G N -1.097 107.512 108.800 -0.317 0.000 2.415 401 G HA2 0.501 4.461 3.960 -0.000 0.000 0.269 401 G HA3 0.501 4.461 3.960 -0.000 0.000 0.269 401 G C -0.830 173.473 174.900 -0.995 0.000 1.209 401 G CA -0.498 43.978 45.100 -1.041 0.000 0.835 401 G HN 0.618 nan 8.290 nan 0.000 0.534 402 W N 2.017 122.230 121.300 -1.811 0.000 2.882 402 W HA 0.273 4.933 4.660 -0.000 0.000 0.382 402 W C -1.307 174.375 176.519 -1.395 0.000 1.143 402 W CA -1.164 55.233 57.345 -1.580 0.000 1.155 402 W CB 1.025 29.681 29.460 -1.340 0.000 1.466 402 W HN 0.441 nan 8.180 nan 0.000 0.570 403 W N 4.177 124.719 121.300 -1.264 0.000 1.611 403 W HA 0.207 4.867 4.660 -0.000 0.000 0.395 403 W C -0.833 175.529 176.519 -0.262 0.000 0.698 403 W CA -0.431 56.542 57.345 -0.620 0.000 1.845 403 W CB -0.922 28.189 29.460 -0.582 0.000 1.818 403 W HN 0.064 nan 8.180 nan 0.000 0.270 404 Y N 1.589 121.994 120.300 0.176 0.000 2.480 404 Y HA -0.080 4.470 4.550 -0.000 0.000 0.338 404 Y C 1.390 177.432 175.900 0.237 0.000 1.220 404 Y CA 0.959 59.250 58.100 0.318 0.000 1.430 404 Y CB 0.505 39.108 38.460 0.238 0.000 1.311 404 Y HN 0.178 nan 8.280 nan 0.000 0.575 405 N N 1.461 120.377 118.700 0.359 0.000 2.784 405 N HA 0.163 4.903 4.740 -0.000 0.000 0.227 405 N C -0.371 175.230 175.510 0.153 0.000 1.109 405 N CA 0.314 53.471 53.050 0.178 0.000 1.184 405 N CB 0.519 39.022 38.487 0.026 0.000 1.554 405 N HN 0.665 nan 8.380 nan 0.000 0.589 406 R N 0.221 120.745 120.500 0.040 0.000 2.672 406 R HA 0.321 4.661 4.340 -0.000 0.000 0.228 406 R C -0.789 175.377 176.300 -0.223 0.000 1.501 406 R CA -0.180 55.857 56.100 -0.105 0.000 1.514 406 R CB -0.631 29.580 30.300 -0.147 0.000 1.489 406 R HN 0.408 nan 8.270 nan 0.000 0.747 407 c N -0.015 118.498 118.600 -0.145 0.000 2.426 407 c HA 0.385 4.955 4.570 -0.000 0.000 0.436 407 c C 0.237 174.540 174.090 0.355 0.000 1.380 407 c CA 0.062 56.465 56.329 0.123 0.000 2.446 407 c CB 0.347 42.972 42.510 0.191 0.000 2.794 407 c HN 0.764 nan 8.230 nan 0.000 0.559 408 H N -1.981 117.177 119.070 0.146 0.000 3.003 408 H HA 0.524 5.080 4.556 0.000 0.000 0.327 408 H C -0.356 175.026 175.328 0.091 0.000 1.353 408 H CA 0.166 56.363 56.048 0.248 0.000 1.142 408 H CB 1.147 31.203 29.762 0.490 0.000 1.864 408 H HN -0.044 nan 8.280 nan 0.000 0.529 409 A N 0.674 123.652 122.820 0.264 0.000 2.192 409 A HA 0.712 5.032 4.320 -0.000 0.000 0.208 409 A C 0.601 178.208 177.584 0.038 0.000 1.220 409 A CA 0.643 52.692 52.037 0.021 0.000 0.900 409 A CB 0.280 19.222 19.000 -0.097 0.000 0.937 409 A HN 1.113 nan 8.150 nan 0.000 0.487 410 A N -0.369 122.599 122.820 0.246 0.000 2.594 410 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 410 A C -1.531 175.876 177.584 -0.295 0.000 1.071 410 A CA -0.528 51.443 52.037 -0.111 0.000 0.685 410 A CB 1.085 19.715 19.000 -0.617 0.000 1.285 410 A HN 0.135 nan 8.150 nan 0.000 0.405 411 N N 1.075 119.489 118.700 -0.476 0.000 2.793 411 N HA 0.371 5.111 4.740 -0.000 0.000 0.251 411 N C -2.795 172.305 175.510 -0.683 0.000 1.308 411 N CA -1.160 51.304 53.050 -0.976 0.000 0.781 411 N CB 1.999 40.029 38.487 -0.761 0.000 1.439 411 N HN 0.105 nan 8.380 nan 0.000 0.562 412 P HA 0.118 nan 4.420 nan 0.000 0.229 412 P C 0.176 177.267 177.300 -0.349 0.000 1.160 412 P CA 0.718 63.585 63.100 -0.388 0.000 0.777 412 P CB 0.362 31.919 31.700 -0.237 0.000 0.814 413 N N -0.674 117.779 118.700 -0.412 0.000 2.276 413 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 413 N C 0.999 176.452 175.510 -0.095 0.000 1.127 413 N CA 0.137 53.090 53.050 -0.162 0.000 0.834 413 N CB -0.220 38.316 38.487 0.082 0.000 1.014 413 N HN 0.052 nan 8.380 nan 0.000 0.491 414 G N 0.013 108.704 108.800 -0.180 0.000 2.611 414 G HA2 0.151 4.111 3.960 -0.000 0.000 0.273 414 G HA3 0.151 4.111 3.960 -0.000 0.000 0.273 414 G C 0.221 175.098 174.900 -0.039 0.000 1.305 414 G CA -0.540 44.510 45.100 -0.084 0.000 1.010 414 G HN 0.106 nan 8.290 nan 0.000 0.509 415 R N -0.753 119.716 120.500 -0.052 0.000 2.442 415 R HA 0.026 4.366 4.340 -0.000 0.000 0.291 415 R C -1.035 175.147 176.300 -0.196 0.000 1.069 415 R CA -0.281 55.732 56.100 -0.144 0.000 1.022 415 R CB 0.786 30.887 30.300 -0.332 0.000 0.976 415 R HN 0.529 nan 8.270 nan 0.000 0.443 416 Y N 3.672 123.852 120.300 -0.200 0.000 2.594 416 Y HA 0.057 4.607 4.550 0.000 0.000 0.344 416 Y C -0.650 175.193 175.900 -0.094 0.000 1.185 416 Y CA -0.197 57.855 58.100 -0.080 0.000 1.565 416 Y CB -0.189 38.294 38.460 0.039 0.000 1.415 416 Y HN 0.385 nan 8.280 nan 0.000 0.488 417 Y N 4.217 124.399 120.300 -0.197 0.000 2.436 417 Y HA -0.016 4.534 4.550 0.000 0.000 0.336 417 Y C 0.251 176.025 175.900 -0.209 0.000 1.049 417 Y CA -0.449 57.534 58.100 -0.194 0.000 1.294 417 Y CB 0.315 38.524 38.460 -0.418 0.000 1.179 417 Y HN 0.563 nan 8.280 nan 0.000 0.520 418 W N 4.609 125.852 121.300 -0.096 0.000 2.304 418 W HA 0.373 5.033 4.660 -0.000 0.000 0.313 418 W C 0.619 176.697 176.519 -0.734 0.000 1.323 418 W CA 0.909 58.073 57.345 -0.303 0.000 1.223 418 W CB 0.916 30.338 29.460 -0.063 0.000 1.237 418 W HN 0.829 nan 8.180 nan 0.000 0.535 419 G N 2.888 110.445 108.800 -2.073 0.000 2.284 419 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 419 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 419 G C 0.835 174.683 174.900 -1.755 0.000 1.009 419 G CA 0.514 44.628 45.100 -1.643 0.000 0.625 419 G HN 1.697 nan 8.290 nan 0.000 0.501 420 G N -0.164 107.716 108.800 -1.534 0.000 4.391 420 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.210 420 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.210 420 G C 0.343 174.783 174.900 -0.765 0.000 1.547 420 G CA 1.003 45.391 45.100 -1.187 0.000 1.103 420 G HN 1.624 nan 8.290 nan 0.000 0.637 421 Q N 1.844 121.350 119.800 -0.490 0.000 2.281 421 Q HA 0.561 4.901 4.340 -0.000 0.000 0.267 421 Q C -0.444 175.532 176.000 -0.039 0.000 1.053 421 Q CA -0.069 55.650 55.803 -0.140 0.000 0.905 421 Q CB 0.064 28.768 28.738 -0.057 0.000 1.195 421 Q HN 0.890 nan 8.270 nan 0.000 0.398 422 Y N 0.414 120.608 120.300 -0.177 0.000 2.576 422 Y HA 0.839 5.389 4.550 0.000 0.000 0.346 422 Y C -0.589 175.277 175.900 -0.056 0.000 1.018 422 Y CA -1.078 56.883 58.100 -0.232 0.000 1.050 422 Y CB 0.823 38.901 38.460 -0.638 0.000 1.280 422 Y HN 0.507 nan 8.280 nan 0.000 0.474 423 T N -1.813 112.640 114.554 -0.169 0.000 2.905 423 T HA 0.231 4.581 4.350 -0.000 0.000 0.283 423 T C 0.616 175.123 174.700 -0.322 0.000 1.031 423 T CA -0.443 61.423 62.100 -0.391 0.000 1.002 423 T CB 1.018 69.643 68.868 -0.404 0.000 1.200 423 T HN 1.084 nan 8.240 nan 0.000 0.560 424 W N 1.265 122.221 121.300 -0.574 0.000 2.467 424 W HA 0.009 4.669 4.660 -0.000 0.000 0.275 424 W C 0.315 176.817 176.519 -0.029 0.000 1.239 424 W CA 1.380 58.568 57.345 -0.262 0.000 1.266 424 W CB -1.115 28.125 29.460 -0.368 0.000 1.112 424 W HN 0.756 nan 8.180 nan 0.000 0.576 425 D N 0.118 119.774 120.400 -1.241 0.000 2.336 425 D HA -0.036 4.604 4.640 -0.000 0.000 0.229 425 D C 1.741 177.792 176.300 -0.416 0.000 1.061 425 D CA 0.603 53.950 54.000 -1.088 0.000 0.875 425 D CB -0.463 39.537 40.800 -1.333 0.000 0.904 425 D HN 0.161 nan 8.370 nan 0.000 0.525 426 M N -0.102 119.380 119.600 -0.197 0.000 2.571 426 M HA 0.296 4.776 4.480 -0.000 0.000 0.259 426 M C 0.713 177.125 176.300 0.187 0.000 1.205 426 M CA -0.120 55.183 55.300 0.006 0.000 1.138 426 M CB 0.625 33.250 32.600 0.043 0.000 1.329 426 M HN 0.049 nan 8.290 nan 0.000 0.503 427 A N 1.570 124.548 122.820 0.262 0.000 2.454 427 A HA 0.085 4.405 4.320 -0.000 0.000 0.260 427 A C 1.226 178.945 177.584 0.225 0.000 1.106 427 A CA -0.055 52.217 52.037 0.392 0.000 0.780 427 A CB 0.217 19.544 19.000 0.546 0.000 1.044 427 A HN 0.429 nan 8.150 nan 0.000 0.498 428 K N 1.291 121.775 120.400 0.139 0.000 2.127 428 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 428 K C 0.460 176.946 176.600 -0.191 0.000 1.047 428 K CA 2.069 58.306 56.287 -0.083 0.000 0.927 428 K CB -0.158 32.219 32.500 -0.205 0.000 0.716 428 K HN 0.896 nan 8.250 nan 0.000 0.450 429 H N -2.039 117.137 119.070 0.178 0.000 2.784 429 H HA 0.167 4.723 4.556 -0.000 0.000 0.273 429 H C 0.796 176.272 175.328 0.246 0.000 1.112 429 H CA 0.589 56.742 56.048 0.176 0.000 1.162 429 H CB 1.303 31.149 29.762 0.141 0.000 1.586 429 H HN 0.531 nan 8.280 nan 0.000 0.548 430 G N 2.234 111.277 108.800 0.405 0.000 2.143 430 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 430 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 430 G C 0.584 175.815 174.900 0.553 0.000 0.991 430 G CA 0.777 46.177 45.100 0.501 0.000 0.689 430 G HN 0.564 nan 8.290 nan 0.000 0.522 431 T N -1.760 113.095 114.554 0.503 0.000 2.932 431 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 431 T C -0.319 174.555 174.700 0.289 0.000 1.039 431 T CA 0.000 62.342 62.100 0.403 0.000 1.024 431 T CB 2.089 71.117 68.868 0.266 0.000 1.090 431 T HN 0.380 nan 8.240 nan 0.000 0.496 432 D N 1.333 121.620 120.400 -0.189 0.000 2.416 432 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 432 D C 0.064 176.444 176.300 0.133 0.000 1.250 432 D CA -0.629 53.158 54.000 -0.356 0.000 0.967 432 D CB 0.214 40.294 40.800 -1.199 0.000 1.059 432 D HN 0.673 nan 8.370 nan 0.000 0.512 433 D N 0.860 121.437 120.400 0.295 0.000 2.491 433 D HA 0.188 4.828 4.640 -0.000 0.000 0.228 433 D C 0.822 177.212 176.300 0.150 0.000 1.183 433 D CA -0.714 53.402 54.000 0.194 0.000 0.827 433 D CB -0.040 40.889 40.800 0.214 0.000 0.989 433 D HN 0.330 nan 8.370 nan 0.000 0.494 434 G N -0.451 108.451 108.800 0.171 0.000 2.537 434 G HA2 0.396 4.356 3.960 -0.000 0.000 0.297 434 G HA3 0.396 4.356 3.960 -0.000 0.000 0.297 434 G C -0.278 174.625 174.900 0.005 0.000 1.310 434 G CA -0.778 44.349 45.100 0.046 0.000 1.027 434 G HN 0.085 nan 8.290 nan 0.000 0.505 435 V N 0.878 120.781 119.914 -0.018 0.000 2.377 435 V HA 0.188 4.308 4.120 -0.000 0.000 0.254 435 V C 0.111 176.257 176.094 0.087 0.000 1.060 435 V CA -0.062 62.224 62.300 -0.023 0.000 1.068 435 V CB -0.076 31.724 31.823 -0.037 0.000 1.113 435 V HN 0.333 nan 8.190 nan 0.000 0.484 436 V N 4.316 124.280 119.914 0.082 0.000 2.667 436 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 436 V C -0.410 175.847 176.094 0.271 0.000 1.048 436 V CA -0.710 61.705 62.300 0.193 0.000 0.928 436 V CB 2.595 34.516 31.823 0.164 0.000 1.004 436 V HN 0.912 nan 8.190 nan 0.000 0.444 437 W N 5.527 126.919 121.300 0.155 0.000 2.073 437 W HA 0.312 4.972 4.660 -0.000 0.000 0.295 437 W C 0.406 177.038 176.519 0.188 0.000 1.005 437 W CA -0.646 56.806 57.345 0.179 0.000 1.451 437 W CB 1.456 31.046 29.460 0.216 0.000 1.515 437 W HN 0.647 nan 8.180 nan 0.000 0.341 438 M N 1.404 121.045 119.600 0.067 0.000 2.103 438 M HA -0.318 4.162 4.480 -0.000 0.000 0.255 438 M C 1.578 177.951 176.300 0.122 0.000 1.074 438 M CA 2.000 57.335 55.300 0.059 0.000 1.090 438 M CB -0.428 32.151 32.600 -0.035 0.000 1.325 438 M HN 0.207 nan 8.290 nan 0.000 0.403 439 N N -1.229 117.533 118.700 0.104 0.000 2.651 439 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 439 N C 0.999 176.765 175.510 0.427 0.000 1.149 439 N CA 0.980 54.158 53.050 0.214 0.000 0.933 439 N CB 0.071 38.662 38.487 0.173 0.000 0.974 439 N HN 0.532 nan 8.380 nan 0.000 0.448 440 W N 0.764 122.219 121.300 0.259 0.000 4.332 440 W HA 0.231 4.891 4.660 0.000 0.000 0.205 440 W C 1.014 177.562 176.519 0.048 0.000 0.907 440 W CA 0.504 57.950 57.345 0.168 0.000 2.184 440 W CB 0.035 29.608 29.460 0.189 0.000 0.933 440 W HN -0.327 nan 8.180 nan 0.000 0.867 441 K N 0.953 121.264 120.400 -0.149 0.000 2.358 441 K HA 0.456 4.776 4.320 -0.000 0.000 0.200 441 K C 0.685 177.186 176.600 -0.165 0.000 1.030 441 K CA 0.817 56.816 56.287 -0.481 0.000 1.097 441 K CB 0.577 32.554 32.500 -0.871 0.000 0.862 441 K HN 0.287 nan 8.250 nan 0.000 0.534 442 G N 1.047 109.843 108.800 -0.007 0.000 2.582 442 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 442 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 442 G C 0.476 175.404 174.900 0.046 0.000 1.311 442 G CA -0.019 45.099 45.100 0.030 0.000 0.915 442 G HN 0.086 nan 8.290 nan 0.000 0.528 443 S N -2.077 113.626 115.700 0.005 0.000 2.486 443 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 443 S C 0.866 175.185 174.600 -0.469 0.000 1.011 443 S CA 1.214 59.298 58.200 -0.194 0.000 0.921 443 S CB 0.088 63.115 63.200 -0.289 0.000 0.785 443 S HN 0.764 nan 8.310 nan 0.000 0.517 444 W N 1.522 122.779 121.300 -0.072 0.000 2.410 444 W HA 0.555 5.215 4.660 0.000 0.000 0.400 444 W C -0.610 175.853 176.519 -0.094 0.000 0.777 444 W CA -1.004 56.110 57.345 -0.384 0.000 2.632 444 W CB -0.119 29.038 29.460 -0.505 0.000 1.504 444 W HN 0.225 nan 8.180 nan 0.000 0.757 445 Y N 0.829 121.233 120.300 0.173 0.000 2.346 445 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 445 Y C -0.351 175.711 175.900 0.269 0.000 0.985 445 Y CA -1.257 56.977 58.100 0.223 0.000 1.112 445 Y CB 1.666 40.171 38.460 0.075 0.000 1.170 445 Y HN -0.213 nan 8.280 nan 0.000 0.447 446 S N 7.225 122.912 115.700 -0.021 0.000 2.433 446 S HA 0.532 5.002 4.470 -0.000 0.000 0.310 446 S C -0.292 174.367 174.600 0.098 0.000 1.097 446 S CA -0.878 57.347 58.200 0.041 0.000 1.103 446 S CB 0.122 63.270 63.200 -0.086 0.000 0.992 446 S HN 0.652 nan 8.310 nan 0.000 0.469 447 M N 3.658 123.367 119.600 0.183 0.000 2.240 447 M HA 0.179 4.659 4.480 -0.000 0.000 0.317 447 M C 1.520 177.705 176.300 -0.191 0.000 1.087 447 M CA 0.434 55.815 55.300 0.134 0.000 1.176 447 M CB -0.142 32.534 32.600 0.127 0.000 1.439 447 M HN 0.804 nan 8.290 nan 0.000 0.452 448 R N 0.591 120.768 120.500 -0.537 0.000 2.128 448 R HA 0.115 4.455 4.340 -0.000 0.000 0.211 448 R C -0.086 176.014 176.300 -0.334 0.000 1.067 448 R CA 0.968 56.489 56.100 -0.965 0.000 1.010 448 R CB 0.658 30.039 30.300 -1.532 0.000 0.922 448 R HN 0.550 nan 8.270 nan 0.000 0.457 449 K N 0.381 120.651 120.400 -0.217 0.000 2.427 449 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 449 K C -1.586 174.963 176.600 -0.085 0.000 0.931 449 K CA -0.842 55.375 56.287 -0.117 0.000 0.793 449 K CB 2.281 34.694 32.500 -0.144 0.000 1.211 449 K HN -0.120 nan 8.250 nan 0.000 0.426 450 M N 1.471 121.026 119.600 -0.075 0.000 2.371 450 M HA 0.383 4.863 4.480 -0.000 0.000 0.287 450 M C -1.889 174.348 176.300 -0.104 0.000 1.149 450 M CA -0.137 55.111 55.300 -0.087 0.000 0.929 450 M CB 2.242 34.809 32.600 -0.054 0.000 1.683 450 M HN 0.617 nan 8.290 nan 0.000 0.470 451 S N 4.009 119.634 115.700 -0.125 0.000 2.547 451 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 451 S C -1.235 173.288 174.600 -0.127 0.000 1.150 451 S CA -1.037 57.085 58.200 -0.130 0.000 0.850 451 S CB 1.559 64.661 63.200 -0.162 0.000 1.118 451 S HN 0.799 nan 8.310 nan 0.000 0.461 452 M N 1.750 121.286 119.600 -0.107 0.000 2.204 452 M HA 0.508 4.988 4.480 -0.000 0.000 0.293 452 M C -1.265 174.967 176.300 -0.114 0.000 0.994 452 M CA -0.379 54.862 55.300 -0.098 0.000 0.925 452 M CB 2.433 35.039 32.600 0.011 0.000 1.577 452 M HN 0.667 nan 8.290 nan 0.000 0.439 453 K N 4.441 124.755 120.400 -0.145 0.000 2.422 453 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 453 K C -1.028 175.674 176.600 0.171 0.000 0.933 453 K CA -0.787 55.494 56.287 -0.010 0.000 0.798 453 K CB 2.843 35.257 32.500 -0.144 0.000 1.238 453 K HN 0.724 nan 8.250 nan 0.000 0.428 454 I N -1.693 119.086 120.570 0.348 0.000 3.067 454 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 454 I C -0.824 175.535 176.117 0.405 0.000 1.073 454 I CA -1.079 60.471 61.300 0.416 0.000 1.016 454 I CB 2.341 40.541 38.000 0.334 0.000 1.227 454 I HN 0.651 nan 8.210 nan 0.000 0.456 455 R N 2.558 123.208 120.500 0.250 0.000 2.728 455 R HA 0.426 4.766 4.340 -0.000 0.000 0.259 455 R C -3.136 173.188 176.300 0.039 0.000 1.057 455 R CA -1.177 54.914 56.100 -0.013 0.000 0.908 455 R CB 2.435 32.426 30.300 -0.514 0.000 1.259 455 R HN 0.409 nan 8.270 nan 0.000 0.472 456 P HA 0.064 nan 4.420 nan 0.000 0.268 456 P C -0.283 177.094 177.300 0.128 0.000 1.205 456 P CA -0.028 63.108 63.100 0.060 0.000 0.771 456 P CB 0.247 31.937 31.700 -0.016 0.000 0.858 457 F N 3.886 123.870 119.950 0.056 0.000 2.206 457 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 457 F C 1.470 177.388 175.800 0.196 0.000 1.090 457 F CA 1.479 59.541 58.000 0.103 0.000 1.323 457 F CB -0.020 39.048 39.000 0.113 0.000 1.028 457 F HN 0.392 nan 8.300 nan 0.000 0.492 458 F N -1.966 117.986 119.950 0.003 0.000 1.945 458 F HA -0.078 4.449 4.527 0.000 0.000 0.600 458 F C -1.934 173.865 175.800 -0.002 0.000 0.492 458 F CA -0.183 57.764 58.000 -0.088 0.000 1.963 458 F CB -2.075 36.778 39.000 -0.245 0.000 2.782 458 F HN -0.153 nan 8.300 nan 0.000 0.247 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.254 63.100 0.257 0.000 0.800 459 P CB 0.000 31.892 31.700 0.320 0.000 0.726