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 1fzf_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 -0.002 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 158 N N 0.782 119.481 118.700 -0.002 0.000 2.669 158 N HA 0.064 4.804 4.740 0.000 0.000 0.156 158 N C 0.724 176.233 175.510 -0.002 0.000 1.757 158 N CA 0.598 53.647 53.050 -0.002 0.000 1.289 158 N CB 0.055 38.541 38.487 -0.002 0.000 0.887 158 N HN 0.395 nan 8.380 nan 0.000 0.586 159 S N 0.798 116.497 115.700 -0.002 0.000 2.686 159 S HA 0.201 4.671 4.470 0.000 0.000 0.324 159 S C 0.385 174.984 174.600 -0.002 0.000 1.172 159 S CA -0.526 57.672 58.200 -0.002 0.000 1.127 159 S CB -0.771 62.428 63.200 -0.002 0.000 1.338 159 S HN 0.362 nan 8.310 nan 0.000 0.547 160 N N 2.293 120.992 118.700 -0.002 0.000 2.022 160 N HA 0.009 4.749 4.740 0.000 0.000 0.195 160 N C 0.140 175.648 175.510 -0.002 0.000 1.063 160 N CA 1.340 54.388 53.050 -0.002 0.000 0.851 160 N CB -0.224 38.262 38.487 -0.002 0.000 1.050 160 N HN 0.753 nan 8.380 nan 0.000 0.425 161 I N -2.617 117.952 120.570 -0.002 0.000 2.926 161 I HA 0.322 4.492 4.170 0.000 0.000 0.295 161 I C -2.429 173.687 176.117 -0.002 0.000 1.463 161 I CA -1.844 59.455 61.300 -0.002 0.000 0.892 161 I CB 1.232 39.230 38.000 -0.002 0.000 1.874 161 I HN -0.018 nan 8.210 nan 0.000 0.620 162 P HA -0.011 nan 4.420 nan 0.000 0.227 162 P C 1.006 178.305 177.300 -0.003 0.000 1.161 162 P CA 1.025 64.123 63.100 -0.002 0.000 0.788 162 P CB 0.341 32.039 31.700 -0.002 0.000 0.822 163 T N -0.252 114.301 114.554 -0.003 0.000 2.857 163 T HA -0.078 4.272 4.350 0.000 0.000 0.266 163 T C 1.620 176.318 174.700 -0.003 0.000 1.048 163 T CA 0.833 62.931 62.100 -0.003 0.000 1.139 163 T CB -0.830 68.036 68.868 -0.003 0.000 0.874 163 T HN 0.274 nan 8.240 nan 0.000 0.455 164 N N 0.879 119.578 118.700 -0.003 0.000 2.551 164 N HA 0.010 4.750 4.740 0.000 0.000 0.199 164 N C 0.412 175.920 175.510 -0.003 0.000 1.277 164 N CA -0.100 52.948 53.050 -0.003 0.000 0.870 164 N CB -0.058 38.427 38.487 -0.003 0.000 1.028 164 N HN 0.140 nan 8.380 nan 0.000 0.452 165 L N 0.976 122.197 121.223 -0.003 0.000 2.928 165 L HA 0.261 4.601 4.340 0.000 0.000 0.246 165 L C 0.904 177.772 176.870 -0.004 0.000 1.239 165 L CA 0.043 54.881 54.840 -0.003 0.000 1.035 165 L CB 0.032 42.089 42.059 -0.003 0.000 1.360 165 L HN -0.073 nan 8.230 nan 0.000 0.529 166 R N -0.463 120.034 120.500 -0.004 0.000 2.320 166 R HA 0.167 4.507 4.340 0.000 0.000 0.211 166 R C 1.159 177.456 176.300 -0.005 0.000 0.931 166 R CA 0.444 56.541 56.100 -0.004 0.000 1.071 166 R CB -0.567 29.730 30.300 -0.004 0.000 1.025 166 R HN 0.338 nan 8.270 nan 0.000 0.495 167 V N -1.155 118.756 119.914 -0.005 0.000 3.413 167 V HA 0.165 4.285 4.120 0.000 0.000 0.344 167 V C 1.113 177.203 176.094 -0.006 0.000 1.225 167 V CA 0.420 62.717 62.300 -0.006 0.000 1.324 167 V CB -0.711 31.108 31.823 -0.006 0.000 1.161 167 V HN 0.186 nan 8.190 nan 0.000 0.432 168 L N -1.386 119.833 121.223 -0.006 0.000 3.066 168 L HA 0.436 4.776 4.340 0.000 0.000 0.272 168 L C 2.208 179.074 176.870 -0.007 0.000 1.101 168 L CA 0.338 55.174 54.840 -0.006 0.000 1.022 168 L CB 0.132 42.188 42.059 -0.005 0.000 1.600 168 L HN 0.211 nan 8.230 nan 0.000 0.559 169 R N -0.231 120.265 120.500 -0.006 0.000 2.062 169 R HA -0.095 4.245 4.340 0.000 0.000 0.226 169 R C 2.215 178.511 176.300 -0.007 0.000 1.125 169 R CA 1.483 57.579 56.100 -0.006 0.000 0.966 169 R CB -0.256 30.041 30.300 -0.006 0.000 0.861 169 R HN 0.392 nan 8.270 nan 0.000 0.433 170 S N 0.293 115.988 115.700 -0.007 0.000 2.440 170 S HA -0.103 4.367 4.470 0.000 0.000 0.240 170 S C 1.798 176.392 174.600 -0.010 0.000 1.014 170 S CA 0.999 59.194 58.200 -0.008 0.000 0.980 170 S CB -0.196 62.999 63.200 -0.008 0.000 0.775 170 S HN 0.284 nan 8.310 nan 0.000 0.499 171 I N 1.407 121.971 120.570 -0.010 0.000 2.188 171 I HA -0.038 4.132 4.170 0.000 0.000 0.237 171 I C 2.303 178.413 176.117 -0.012 0.000 1.073 171 I CA 1.034 62.327 61.300 -0.012 0.000 1.359 171 I CB -1.650 36.343 38.000 -0.011 0.000 1.083 171 I HN 0.333 nan 8.210 nan 0.000 0.412 172 L N 0.543 121.760 121.223 -0.011 0.000 2.127 172 L HA -0.191 4.149 4.340 0.000 0.000 0.211 172 L C 2.548 179.411 176.870 -0.011 0.000 1.089 172 L CA 1.058 55.892 54.840 -0.011 0.000 0.757 172 L CB -0.729 41.325 42.059 -0.009 0.000 0.899 172 L HN 0.259 nan 8.230 nan 0.000 0.434 173 E N 0.453 120.647 120.200 -0.010 0.000 2.077 173 E HA -0.187 4.163 4.350 0.000 0.000 0.193 173 E C 1.875 178.469 176.600 -0.011 0.000 0.989 173 E CA 1.261 57.655 56.400 -0.010 0.000 0.800 173 E CB -0.506 29.189 29.700 -0.009 0.000 0.746 173 E HN 0.528 nan 8.360 nan 0.000 0.452 174 N N 0.521 119.214 118.700 -0.012 0.000 2.142 174 N HA -0.052 4.688 4.740 0.000 0.000 0.186 174 N C 1.956 177.457 175.510 -0.015 0.000 1.023 174 N CA 0.687 53.728 53.050 -0.014 0.000 0.852 174 N CB -0.190 38.288 38.487 -0.015 0.000 0.998 174 N HN 0.091 nan 8.380 nan 0.000 0.424 175 L N 0.153 121.366 121.223 -0.015 0.000 2.046 175 L HA -0.090 4.250 4.340 0.000 0.000 0.208 175 L C 2.462 179.323 176.870 -0.016 0.000 1.077 175 L CA 1.031 55.861 54.840 -0.017 0.000 0.747 175 L CB -0.409 41.640 42.059 -0.016 0.000 0.896 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 R N 0.403 120.895 120.500 -0.014 0.000 2.105 176 R HA -0.174 4.166 4.340 0.000 0.000 0.239 176 R C 2.615 178.906 176.300 -0.014 0.000 1.135 176 R CA 1.865 57.957 56.100 -0.013 0.000 0.967 176 R CB -0.059 30.234 30.300 -0.012 0.000 0.861 176 R HN 0.495 nan 8.270 nan 0.000 0.442 177 S N 0.077 115.768 115.700 -0.014 0.000 2.395 177 S HA -0.021 4.449 4.470 0.000 0.000 0.225 177 S C 1.736 176.326 174.600 -0.017 0.000 1.027 177 S CA 0.332 58.523 58.200 -0.015 0.000 0.965 177 S CB -0.005 63.186 63.200 -0.014 0.000 0.812 177 S HN 0.152 nan 8.310 nan 0.000 0.482 178 K N 1.574 121.963 120.400 -0.018 0.000 2.044 178 K HA -0.019 4.301 4.320 0.000 0.000 0.210 178 K C 2.131 178.718 176.600 -0.021 0.000 1.049 178 K CA 1.294 57.569 56.287 -0.020 0.000 0.927 178 K CB -0.821 31.666 32.500 -0.021 0.000 0.713 178 K HN 0.409 nan 8.250 nan 0.000 0.443 179 I N 2.080 122.638 120.570 -0.020 0.000 2.194 179 I HA -0.282 3.888 4.170 0.000 0.000 0.246 179 I C 2.340 178.444 176.117 -0.021 0.000 1.093 179 I CA 1.432 62.719 61.300 -0.020 0.000 1.355 179 I CB -1.395 36.594 38.000 -0.018 0.000 1.046 179 I HN 0.212 nan 8.210 nan 0.000 0.413 180 Q N 1.105 120.893 119.800 -0.020 0.000 2.002 180 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 180 Q C 2.205 178.190 176.000 -0.024 0.000 0.988 180 Q CA 1.715 57.505 55.803 -0.021 0.000 0.843 180 Q CB -0.724 28.002 28.738 -0.019 0.000 0.908 180 Q HN 0.376 nan 8.270 nan 0.000 0.420 181 K N 1.176 121.562 120.400 -0.024 0.000 2.034 181 K HA -0.141 4.179 4.320 0.000 0.000 0.214 181 K C 2.158 178.740 176.600 -0.030 0.000 1.051 181 K CA 1.380 57.651 56.287 -0.026 0.000 0.931 181 K CB -0.692 31.794 32.500 -0.023 0.000 0.715 181 K HN 0.184 nan 8.250 nan 0.000 0.446 182 L N 0.960 122.166 121.223 -0.028 0.000 1.955 182 L HA -0.220 4.120 4.340 0.000 0.000 0.213 182 L C 2.619 179.469 176.870 -0.034 0.000 1.072 182 L CA 2.160 56.982 54.840 -0.030 0.000 0.755 182 L CB -1.132 40.911 42.059 -0.027 0.000 0.888 182 L HN 0.496 nan 8.230 nan 0.000 0.432 183 E N 0.029 120.211 120.200 -0.031 0.000 2.187 183 E HA -0.229 4.121 4.350 0.000 0.000 0.199 183 E C 2.022 178.597 176.600 -0.042 0.000 1.004 183 E CA 1.821 58.201 56.400 -0.034 0.000 0.813 183 E CB -0.305 29.377 29.700 -0.029 0.000 0.736 183 E HN 0.384 nan 8.360 nan 0.000 0.468 184 S N 1.339 117.013 115.700 -0.043 0.000 2.345 184 S HA -0.126 4.344 4.470 0.000 0.000 0.219 184 S C 1.465 176.023 174.600 -0.070 0.000 1.031 184 S CA 1.251 59.420 58.200 -0.053 0.000 0.984 184 S CB -0.272 62.901 63.200 -0.045 0.000 0.874 184 S HN 0.289 nan 8.310 nan 0.000 0.451 185 D N 1.235 121.599 120.400 -0.060 0.000 2.133 185 D HA -0.093 4.547 4.640 0.000 0.000 0.195 185 D C 2.007 178.258 176.300 -0.082 0.000 0.997 185 D CA 0.829 54.788 54.000 -0.067 0.000 0.840 185 D CB -0.601 40.172 40.800 -0.046 0.000 0.947 185 D HN 0.170 nan 8.370 nan 0.000 0.452 186 V N 1.166 121.041 119.914 -0.065 0.000 2.237 186 V HA -0.267 3.853 4.120 0.000 0.000 0.245 186 V C 2.605 178.647 176.094 -0.086 0.000 1.046 186 V CA 2.150 64.413 62.300 -0.062 0.000 1.007 186 V CB -0.961 30.836 31.823 -0.044 0.000 0.638 186 V HN 0.299 nan 8.190 nan 0.000 0.445 187 S N 1.158 116.806 115.700 -0.085 0.000 2.402 187 S HA -0.214 4.256 4.470 0.000 0.000 0.233 187 S C 2.026 176.531 174.600 -0.158 0.000 1.030 187 S CA 1.536 59.678 58.200 -0.096 0.000 1.003 187 S CB -0.630 62.523 63.200 -0.077 0.000 0.813 187 S HN 0.614 nan 8.310 nan 0.000 0.477 188 A N 1.390 124.084 122.820 -0.209 0.000 1.873 188 A HA -0.058 4.262 4.320 0.000 0.000 0.215 188 A C 2.329 179.571 177.584 -0.569 0.000 1.186 188 A CA 1.687 53.490 52.037 -0.390 0.000 0.616 188 A CB -0.953 17.839 19.000 -0.346 0.000 0.823 188 A HN 0.522 nan 8.150 nan 0.000 0.442 189 Q N -0.997 118.615 119.800 -0.315 0.000 2.119 189 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 189 Q C 1.898 177.843 176.000 -0.092 0.000 0.972 189 Q CA 1.980 57.685 55.803 -0.163 0.000 0.847 189 Q CB -0.462 28.254 28.738 -0.037 0.000 0.903 189 Q HN 0.526 nan 8.270 nan 0.000 0.433 190 M N 0.144 119.684 119.600 -0.100 0.000 2.106 190 M HA -0.183 4.297 4.480 0.000 0.000 0.259 190 M C 1.640 177.913 176.300 -0.045 0.000 1.068 190 M CA 1.655 56.922 55.300 -0.055 0.000 1.100 190 M CB -0.165 32.400 32.600 -0.059 0.000 1.351 190 M HN 0.140 nan 8.290 nan 0.000 0.404 191 E N -0.886 119.251 120.200 -0.106 0.000 2.051 191 E HA -0.178 4.172 4.350 0.000 0.000 0.192 191 E C 2.033 178.667 176.600 0.058 0.000 0.991 191 E CA 1.397 57.758 56.400 -0.065 0.000 0.799 191 E CB -0.588 29.027 29.700 -0.140 0.000 0.748 191 E HN 0.553 nan 8.360 nan 0.000 0.449 192 Y N 0.142 120.437 120.300 -0.009 0.000 2.384 192 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 192 Y C 2.395 178.291 175.900 -0.007 0.000 1.152 192 Y CA 0.101 58.196 58.100 -0.009 0.000 1.258 192 Y CB -0.999 37.454 38.460 -0.012 0.000 0.979 192 Y HN 0.105 nan 8.280 nan 0.000 0.549 193 C N -0.167 119.219 119.300 0.144 0.000 2.573 193 C HA 0.063 4.523 4.460 0.000 0.000 0.273 193 C C 2.425 177.446 174.990 0.053 0.000 1.346 193 C CA -0.417 58.649 59.018 0.080 0.000 1.702 193 C CB -0.960 26.812 27.740 0.053 0.000 1.751 193 C HN 0.374 nan 8.230 nan 0.000 0.583 194 R N 0.951 121.486 120.500 0.058 0.000 2.066 194 R HA -0.046 4.294 4.340 0.000 0.000 0.232 194 R C 1.361 177.681 176.300 0.035 0.000 1.131 194 R CA 1.121 57.244 56.100 0.038 0.000 0.955 194 R CB -0.833 29.491 30.300 0.039 0.000 0.851 194 R HN 0.505 nan 8.270 nan 0.000 0.432 195 T N 2.893 117.472 114.554 0.042 0.000 2.829 195 T HA 0.386 4.736 4.350 0.000 0.000 0.282 195 T C -2.371 172.344 174.700 0.025 0.000 0.990 195 T CA -2.012 60.105 62.100 0.028 0.000 1.028 195 T CB 1.788 70.669 68.868 0.022 0.000 0.951 195 T HN -0.006 nan 8.240 nan 0.000 0.460 196 P HA 0.414 nan 4.420 nan 0.000 0.280 196 P C -0.281 177.020 177.300 0.001 0.000 1.272 196 P CA -0.640 62.467 63.100 0.012 0.000 0.819 196 P CB 0.470 32.176 31.700 0.010 0.000 1.122 197 C N -0.693 118.607 119.300 -0.000 0.000 2.459 197 C HA 0.850 5.310 4.460 0.000 0.000 0.374 197 C C 0.558 175.543 174.990 -0.007 0.000 1.241 197 C CA -0.232 58.780 59.018 -0.009 0.000 2.352 197 C CB 0.034 27.768 27.740 -0.009 0.000 2.490 197 C HN 0.729 nan 8.230 nan 0.000 0.583 198 T N -0.317 114.230 114.554 -0.012 0.000 2.896 198 T HA 0.814 5.164 4.350 0.000 0.000 0.297 198 T C -0.462 174.229 174.700 -0.015 0.000 1.108 198 T CA -0.293 61.800 62.100 -0.011 0.000 1.004 198 T CB 1.132 69.994 68.868 -0.010 0.000 1.159 198 T HN 2.030 nan 8.240 nan 0.000 0.499 199 V N -2.123 117.783 119.914 -0.013 0.000 3.181 199 V HA 0.947 5.067 4.120 0.000 0.000 0.308 199 V C -0.837 175.250 176.094 -0.012 0.000 1.214 199 V CA -1.078 61.212 62.300 -0.016 0.000 1.053 199 V CB 1.921 33.734 31.823 -0.017 0.000 1.069 199 V HN 1.053 nan 8.190 nan 0.000 0.441 200 S N 0.250 115.943 115.700 -0.012 0.000 2.312 200 S HA 0.335 4.805 4.470 0.000 0.000 0.173 200 S C -0.608 173.991 174.600 -0.001 0.000 1.488 200 S CA -0.352 57.844 58.200 -0.006 0.000 1.239 200 S CB 0.573 63.770 63.200 -0.005 0.000 1.215 200 S HN 0.909 nan 8.310 nan 0.000 0.438 201 c N 3.750 122.349 118.600 -0.002 0.000 2.158 201 c HA 0.328 4.898 4.570 0.000 0.000 0.350 201 c C 0.799 174.888 174.090 -0.001 0.000 1.064 201 c CA -1.383 54.947 56.329 0.003 0.000 1.507 201 c CB -1.774 40.733 42.510 -0.005 0.000 1.934 201 c HN 0.650 nan 8.230 nan 0.000 0.479 202 N N 2.615 121.321 118.700 0.011 0.000 2.483 202 N HA 0.201 4.941 4.740 0.000 0.000 0.264 202 N C -0.054 175.437 175.510 -0.031 0.000 1.197 202 N CA 0.219 53.267 53.050 -0.003 0.000 0.927 202 N CB 0.893 39.386 38.487 0.010 0.000 1.065 202 N HN 0.585 nan 8.380 nan 0.000 0.461 203 I N 3.520 124.065 120.570 -0.042 0.000 2.452 203 I HA 0.122 4.292 4.170 0.000 0.000 0.287 203 I C -1.669 174.396 176.117 -0.087 0.000 1.079 203 I CA -1.531 59.730 61.300 -0.067 0.000 1.387 203 I CB 0.022 37.998 38.000 -0.040 0.000 1.404 203 I HN 0.174 nan 8.210 nan 0.000 0.522 204 P HA 0.006 nan 4.420 nan 0.000 0.266 204 P C 0.991 178.262 177.300 -0.048 0.000 1.195 204 P CA -0.235 62.777 63.100 -0.146 0.000 0.768 204 P CB 0.775 32.303 31.700 -0.287 0.000 0.838 205 V N 2.663 122.556 119.914 -0.035 0.000 2.332 205 V HA -0.140 3.980 4.120 0.000 0.000 0.248 205 V C 1.358 177.457 176.094 0.009 0.000 1.055 205 V CA 1.341 63.632 62.300 -0.015 0.000 1.038 205 V CB -0.322 31.489 31.823 -0.021 0.000 0.651 205 V HN 0.431 nan 8.190 nan 0.000 0.450 206 V N 0.202 120.140 119.914 0.040 0.000 2.614 206 V HA 0.485 4.605 4.120 0.000 0.000 0.291 206 V C 0.092 176.231 176.094 0.075 0.000 1.049 206 V CA 0.754 63.082 62.300 0.046 0.000 1.038 206 V CB 1.537 33.382 31.823 0.037 0.000 0.980 206 V HN 0.467 nan 8.190 nan 0.000 0.481 207 S N 3.690 119.394 115.700 0.007 0.000 2.685 207 S HA 0.990 5.460 4.470 0.000 0.000 0.282 207 S C -0.395 174.164 174.600 -0.067 0.000 1.159 207 S CA 0.120 58.310 58.200 -0.017 0.000 0.833 207 S CB 1.803 64.993 63.200 -0.018 0.000 1.151 207 S HN 1.608 nan 8.310 nan 0.000 0.485 208 G N 0.870 109.615 108.800 -0.092 0.000 2.489 208 G HA2 0.335 4.295 3.960 0.000 0.000 0.305 208 G HA3 0.335 4.295 3.960 0.000 0.000 0.305 208 G C -0.446 174.390 174.900 -0.107 0.000 1.311 208 G CA -0.560 44.480 45.100 -0.100 0.000 0.813 208 G HN 0.614 nan 8.290 nan 0.000 0.480 209 K N -0.250 120.093 120.400 -0.094 0.000 2.097 209 K HA 0.044 4.364 4.320 0.000 0.000 0.205 209 K C 0.486 177.022 176.600 -0.107 0.000 1.050 209 K CA 2.034 58.270 56.287 -0.085 0.000 0.938 209 K CB 0.004 32.469 32.500 -0.059 0.000 0.718 209 K HN 0.619 nan 8.250 nan 0.000 0.442 210 E N -3.010 117.119 120.200 -0.118 0.000 2.402 210 E HA 0.122 4.472 4.350 0.000 0.000 0.270 210 E C 0.400 176.906 176.600 -0.157 0.000 1.131 210 E CA -0.670 55.657 56.400 -0.122 0.000 0.884 210 E CB -0.177 29.478 29.700 -0.075 0.000 1.564 210 E HN -0.164 nan 8.360 nan 0.000 0.456 211 c N -0.053 118.456 118.600 -0.150 0.000 2.401 211 c HA -0.135 4.435 4.570 0.000 0.000 0.276 211 c C 2.352 176.303 174.090 -0.232 0.000 1.233 211 c CA 1.630 57.832 56.329 -0.213 0.000 1.753 211 c CB -0.939 41.491 42.510 -0.133 0.000 2.029 211 c HN 0.946 nan 8.230 nan 0.000 0.478 212 E N 1.759 121.839 120.200 -0.200 0.000 2.031 212 E HA -0.241 4.109 4.350 0.000 0.000 0.193 212 E C 1.967 178.459 176.600 -0.182 0.000 0.994 212 E CA 2.081 58.355 56.400 -0.210 0.000 0.800 212 E CB -0.579 28.999 29.700 -0.203 0.000 0.752 212 E HN 0.682 nan 8.360 nan 0.000 0.447 213 E N 0.038 120.144 120.200 -0.157 0.000 2.058 213 E HA -0.217 4.133 4.350 0.000 0.000 0.194 213 E C 2.211 178.714 176.600 -0.162 0.000 0.997 213 E CA 1.808 58.126 56.400 -0.137 0.000 0.801 213 E CB -0.295 29.336 29.700 -0.115 0.000 0.746 213 E HN 0.453 nan 8.360 nan 0.000 0.450 214 I N 0.934 121.375 120.570 -0.215 0.000 2.118 214 I HA -0.304 3.866 4.170 0.000 0.000 0.241 214 I C 2.683 178.644 176.117 -0.259 0.000 1.070 214 I CA 1.229 62.361 61.300 -0.281 0.000 1.327 214 I CB -0.274 37.431 38.000 -0.492 0.000 1.034 214 I HN 0.311 nan 8.210 nan 0.000 0.405 215 I N 0.481 120.897 120.570 -0.256 0.000 2.454 215 I HA -0.281 3.889 4.170 0.000 0.000 0.254 215 I C 2.668 178.701 176.117 -0.141 0.000 1.156 215 I CA 1.308 62.492 61.300 -0.193 0.000 1.433 215 I CB -0.169 37.724 38.000 -0.179 0.000 1.082 215 I HN 0.161 nan 8.210 nan 0.000 0.432 216 R N 0.528 120.945 120.500 -0.138 0.000 2.115 216 R HA -0.089 4.251 4.340 0.000 0.000 0.226 216 R C 1.638 177.883 176.300 -0.092 0.000 1.100 216 R CA 0.907 56.942 56.100 -0.108 0.000 0.980 216 R CB -0.083 30.154 30.300 -0.105 0.000 0.875 216 R HN 0.318 nan 8.270 nan 0.000 0.445 217 K N -0.371 119.968 120.400 -0.101 0.000 2.522 217 K HA 0.064 4.384 4.320 0.000 0.000 0.194 217 K C 0.617 177.175 176.600 -0.071 0.000 1.026 217 K CA 0.534 56.773 56.287 -0.081 0.000 1.119 217 K CB 0.708 33.158 32.500 -0.084 0.000 0.856 217 K HN 0.390 nan 8.250 nan 0.000 0.513 218 G N 0.727 109.481 108.800 -0.076 0.000 2.179 218 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 218 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 218 G C 0.336 175.204 174.900 -0.054 0.000 0.990 218 G CA -0.354 44.711 45.100 -0.058 0.000 0.646 218 G HN 0.415 nan 8.290 nan 0.000 0.517 219 G N 0.305 109.051 108.800 -0.089 0.000 2.605 219 G HA2 0.500 4.460 3.960 0.000 0.000 0.301 219 G HA3 0.500 4.460 3.960 0.000 0.000 0.301 219 G C 0.668 175.532 174.900 -0.060 0.000 0.881 219 G CA 0.448 45.503 45.100 -0.076 0.000 1.553 219 G HN 0.525 nan 8.290 nan 0.000 0.483 220 E N 1.023 121.218 120.200 -0.008 0.000 2.318 220 E HA -0.030 4.320 4.350 0.000 0.000 0.193 220 E C 1.246 177.865 176.600 0.032 0.000 0.998 220 E CA 0.503 56.902 56.400 -0.003 0.000 0.859 220 E CB 0.278 29.975 29.700 -0.005 0.000 0.812 220 E HN 0.579 nan 8.360 nan 0.000 0.492 221 T N -0.698 113.897 114.554 0.070 0.000 2.875 221 T HA 0.363 4.713 4.350 0.000 0.000 0.284 221 T C 0.194 174.975 174.700 0.135 0.000 0.995 221 T CA -0.854 61.298 62.100 0.087 0.000 1.060 221 T CB 1.831 70.725 68.868 0.043 0.000 0.967 221 T HN -0.274 nan 8.240 nan 0.000 0.476 222 S N 3.193 118.958 115.700 0.109 0.000 2.455 222 S HA 0.413 4.883 4.470 0.000 0.000 0.278 222 S C 0.236 174.806 174.600 -0.050 0.000 1.216 222 S CA -0.636 57.596 58.200 0.054 0.000 1.055 222 S CB -0.299 62.991 63.200 0.150 0.000 0.939 222 S HN 0.924 nan 8.310 nan 0.000 0.494 223 E N 2.154 122.144 120.200 -0.350 0.000 2.331 223 E HA 0.265 4.615 4.350 0.000 0.000 0.263 223 E C -1.135 175.114 176.600 -0.584 0.000 1.224 223 E CA -1.032 55.113 56.400 -0.425 0.000 0.898 223 E CB 0.594 30.218 29.700 -0.126 0.000 1.591 223 E HN 0.420 nan 8.360 nan 0.000 0.463 224 M N 1.869 121.284 119.600 -0.309 0.000 2.146 224 M HA 0.328 4.808 4.480 0.000 0.000 0.352 224 M C -1.829 174.252 176.300 -0.364 0.000 1.343 224 M CA -0.080 55.109 55.300 -0.184 0.000 1.115 224 M CB -0.094 32.487 32.600 -0.031 0.000 1.657 224 M HN 0.591 nan 8.290 nan 0.000 0.471 225 Y N 3.537 123.778 120.300 -0.099 0.000 2.598 225 Y HA 0.530 5.080 4.550 0.000 0.000 0.340 225 Y C -0.768 175.076 175.900 -0.094 0.000 1.038 225 Y CA -0.932 57.110 58.100 -0.097 0.000 1.100 225 Y CB 1.548 39.938 38.460 -0.117 0.000 1.281 225 Y HN 0.594 nan 8.280 nan 0.000 0.488 226 L N 4.217 125.489 121.223 0.082 0.000 2.272 226 L HA 0.573 4.913 4.340 0.000 0.000 0.289 226 L C -0.645 176.177 176.870 -0.080 0.000 1.032 226 L CA -0.558 54.271 54.840 -0.018 0.000 0.810 226 L CB 0.280 42.331 42.059 -0.014 0.000 1.205 226 L HN 0.516 nan 8.230 nan 0.000 0.422 227 I N 1.434 121.863 120.570 -0.235 0.000 2.646 227 I HA 0.620 4.790 4.170 0.000 0.000 0.299 227 I C -0.881 175.003 176.117 -0.389 0.000 1.036 227 I CA -0.735 60.385 61.300 -0.299 0.000 1.074 227 I CB 1.998 39.791 38.000 -0.345 0.000 1.258 227 I HN 0.708 nan 8.210 nan 0.000 0.430 228 Q N 5.711 125.377 119.800 -0.224 0.000 2.616 228 Q HA 0.451 4.791 4.340 0.000 0.000 0.250 228 Q C -2.356 173.594 176.000 -0.084 0.000 0.991 228 Q CA -1.668 54.054 55.803 -0.134 0.000 0.707 228 Q CB 2.054 30.756 28.738 -0.060 0.000 1.247 228 Q HN 0.516 nan 8.270 nan 0.000 0.491 229 P HA -0.038 nan 4.420 nan 0.000 0.222 229 P C -0.523 176.786 177.300 0.014 0.000 1.147 229 P CA 1.043 64.138 63.100 -0.009 0.000 0.790 229 P CB 0.323 32.055 31.700 0.052 0.000 0.780 230 D N -2.939 117.479 120.400 0.030 0.000 2.927 230 D HA 0.123 4.763 4.640 0.000 0.000 0.219 230 D C 0.589 176.906 176.300 0.029 0.000 1.248 230 D CA -0.485 53.532 54.000 0.029 0.000 0.861 230 D CB 1.057 41.882 40.800 0.042 0.000 1.677 230 D HN -0.394 nan 8.370 nan 0.000 0.511 231 S N 1.546 117.257 115.700 0.018 0.000 2.442 231 S HA -0.154 4.316 4.470 0.000 0.000 0.236 231 S C 1.829 176.445 174.600 0.026 0.000 1.007 231 S CA 2.117 60.328 58.200 0.017 0.000 0.965 231 S CB -0.123 63.083 63.200 0.011 0.000 0.773 231 S HN 0.540 nan 8.310 nan 0.000 0.504 232 S N 1.149 116.867 115.700 0.030 0.000 2.356 232 S HA -0.054 4.416 4.470 0.000 0.000 0.223 232 S C 1.094 175.719 174.600 0.042 0.000 1.032 232 S CA 0.841 59.061 58.200 0.033 0.000 1.005 232 S CB -1.313 61.907 63.200 0.034 0.000 0.867 232 S HN 0.599 nan 8.310 nan 0.000 0.449 233 V N 0.367 120.315 119.914 0.057 0.000 3.083 233 V HA 0.477 4.597 4.120 0.000 0.000 0.306 233 V C 0.031 176.176 176.094 0.084 0.000 1.077 233 V CA -1.135 61.212 62.300 0.077 0.000 1.073 233 V CB 0.682 32.574 31.823 0.114 0.000 1.081 233 V HN 0.494 nan 8.190 nan 0.000 0.474 234 K N 2.664 123.124 120.400 0.101 0.000 2.172 234 K HA 0.485 4.805 4.320 0.000 0.000 0.276 234 K C -2.559 174.136 176.600 0.158 0.000 1.013 234 K CA -1.914 54.432 56.287 0.098 0.000 0.913 234 K CB 1.130 33.677 32.500 0.078 0.000 1.055 234 K HN 0.624 nan 8.250 nan 0.000 0.461 235 P HA -0.064 nan 4.420 nan 0.000 0.262 235 P C -1.473 175.904 177.300 0.128 0.000 1.182 235 P CA 0.472 63.597 63.100 0.042 0.000 0.761 235 P CB 0.035 31.736 31.700 0.002 0.000 0.795 236 Y N 0.024 120.328 120.300 0.007 0.000 2.605 236 Y HA 0.660 5.210 4.550 0.000 0.000 0.343 236 Y C 0.061 175.964 175.900 0.006 0.000 1.036 236 Y CA -1.765 56.337 58.100 0.003 0.000 1.065 236 Y CB 1.267 39.727 38.460 -0.001 0.000 1.288 236 Y HN 0.103 nan 8.280 nan 0.000 0.481 237 R N 1.311 121.926 120.500 0.191 0.000 2.490 237 R HA 0.663 5.003 4.340 0.000 0.000 0.280 237 R C -1.235 175.146 176.300 0.136 0.000 1.077 237 R CA -0.751 55.401 56.100 0.088 0.000 1.065 237 R CB 1.576 31.899 30.300 0.038 0.000 1.003 237 R HN 0.663 nan 8.270 nan 0.000 0.470 238 V N 2.818 122.782 119.914 0.083 0.000 3.147 238 V HA 0.240 4.360 4.120 0.000 0.000 0.299 238 V C -1.945 174.249 176.094 0.168 0.000 1.302 238 V CA -0.835 61.550 62.300 0.142 0.000 1.015 238 V CB 2.171 34.093 31.823 0.166 0.000 1.086 238 V HN 0.721 nan 8.190 nan 0.000 0.437 239 Y N 4.212 124.603 120.300 0.151 0.000 2.326 239 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 239 Y C 0.077 176.114 175.900 0.227 0.000 1.023 239 Y CA -0.170 58.040 58.100 0.183 0.000 1.143 239 Y CB 1.143 39.723 38.460 0.200 0.000 1.183 239 Y HN 0.782 nan 8.280 nan 0.000 0.485 240 c N 5.602 124.085 118.600 -0.195 0.000 2.341 240 c HA 0.260 4.830 4.570 0.000 0.000 0.338 240 c C -0.339 173.733 174.090 -0.030 0.000 1.257 240 c CA -0.866 55.447 56.329 -0.026 0.000 1.883 240 c CB 0.589 43.067 42.510 -0.053 0.000 2.334 240 c HN 0.734 nan 8.230 nan 0.000 0.524 241 D N 3.753 124.265 120.400 0.187 0.000 2.443 241 D HA 0.259 4.899 4.640 0.000 0.000 0.221 241 D C 0.268 176.692 176.300 0.207 0.000 1.097 241 D CA -0.260 53.890 54.000 0.250 0.000 0.865 241 D CB 0.782 41.766 40.800 0.307 0.000 1.034 241 D HN 0.384 nan 8.370 nan 0.000 0.511 242 M N 2.653 122.325 119.600 0.119 0.000 2.493 242 M HA 0.180 4.660 4.480 0.000 0.000 0.244 242 M C 0.359 176.711 176.300 0.086 0.000 1.182 242 M CA 0.050 55.391 55.300 0.067 0.000 0.981 242 M CB -0.765 31.842 32.600 0.013 0.000 1.551 242 M HN 0.284 nan 8.290 nan 0.000 0.476 243 N N -0.288 118.489 118.700 0.128 0.000 2.557 243 N HA 0.048 4.788 4.740 0.000 0.000 0.217 243 N C -0.027 175.552 175.510 0.115 0.000 1.062 243 N CA 0.161 53.271 53.050 0.100 0.000 0.863 243 N CB 0.534 39.072 38.487 0.085 0.000 1.390 243 N HN 0.099 nan 8.380 nan 0.000 0.445 244 T N 2.239 116.884 114.554 0.152 0.000 2.870 244 T HA 0.012 4.362 4.350 0.000 0.000 0.300 244 T C -0.192 174.673 174.700 0.274 0.000 0.989 244 T CA 0.097 62.272 62.100 0.125 0.000 1.139 244 T CB 0.600 69.462 68.868 -0.010 0.000 0.920 244 T HN 0.119 nan 8.240 nan 0.000 0.537 245 E N 3.440 123.751 120.200 0.186 0.000 2.131 245 E HA -0.283 4.067 4.350 0.000 0.000 0.166 245 E C 0.443 177.194 176.600 0.251 0.000 1.514 245 E CA 0.316 56.859 56.400 0.239 0.000 0.646 245 E CB -1.184 28.707 29.700 0.317 0.000 1.051 245 E HN 0.795 nan 8.360 nan 0.000 0.315 246 N N -2.040 116.735 118.700 0.124 0.000 2.936 246 N HA -0.234 4.506 4.740 0.000 0.000 0.236 246 N C 0.728 176.236 175.510 -0.003 0.000 0.930 246 N CA 1.862 54.934 53.050 0.037 0.000 0.966 246 N CB -1.483 36.998 38.487 -0.010 0.000 1.090 246 N HN 0.864 nan 8.380 nan 0.000 0.592 247 G N -1.039 107.814 108.800 0.089 0.000 2.806 247 G HA2 0.234 4.194 3.960 0.000 0.000 0.236 247 G HA3 0.234 4.194 3.960 0.000 0.000 0.236 247 G C 0.825 175.581 174.900 -0.240 0.000 1.387 247 G CA 1.106 46.232 45.100 0.043 0.000 0.884 247 G HN 1.467 nan 8.290 nan 0.000 0.560 248 G N -2.688 105.992 108.800 -0.201 0.000 2.141 248 G HA2 -0.147 3.813 3.960 0.000 0.000 0.231 248 G HA3 -0.147 3.813 3.960 0.000 0.000 0.231 248 G C 0.316 175.001 174.900 -0.358 0.000 0.984 248 G CA 0.839 45.748 45.100 -0.319 0.000 0.660 248 G HN 1.440 nan 8.290 nan 0.000 0.525 249 W N 0.578 121.856 121.300 -0.037 0.000 2.316 249 W HA 0.602 5.262 4.660 0.000 0.000 0.321 249 W C 0.481 177.004 176.519 0.007 0.000 1.203 249 W CA -0.348 56.988 57.345 -0.015 0.000 1.214 249 W CB 1.247 30.701 29.460 -0.010 0.000 1.169 249 W HN 0.032 nan 8.180 nan 0.000 0.561 250 T N 2.849 117.579 114.554 0.293 0.000 2.770 250 T HA 0.279 4.629 4.350 0.000 0.000 0.297 250 T C -0.216 174.619 174.700 0.226 0.000 0.997 250 T CA -0.680 61.545 62.100 0.208 0.000 0.949 250 T CB 0.400 69.352 68.868 0.140 0.000 0.941 250 T HN 0.091 nan 8.240 nan 0.000 0.457 251 V N 5.550 125.620 119.914 0.260 0.000 2.529 251 V HA 0.070 4.190 4.120 0.000 0.000 0.292 251 V C 0.972 177.094 176.094 0.047 0.000 1.028 251 V CA -0.031 62.369 62.300 0.168 0.000 1.074 251 V CB 0.216 32.200 31.823 0.268 0.000 0.958 251 V HN 0.796 nan 8.190 nan 0.000 0.481 252 I N 2.241 122.735 120.570 -0.127 0.000 3.172 252 I HA 0.178 4.348 4.170 0.000 0.000 0.278 252 I C 0.806 176.599 176.117 -0.539 0.000 1.174 252 I CA 1.102 62.235 61.300 -0.278 0.000 1.445 252 I CB -0.028 37.863 38.000 -0.182 0.000 1.175 252 I HN 0.676 nan 8.210 nan 0.000 0.447 253 Q N 1.439 121.007 119.800 -0.386 0.000 2.340 253 Q HA 0.337 4.677 4.340 0.000 0.000 0.276 253 Q C -1.875 173.978 176.000 -0.246 0.000 1.048 253 Q CA -0.336 55.339 55.803 -0.214 0.000 0.832 253 Q CB 3.005 31.897 28.738 0.258 0.000 1.373 253 Q HN 0.231 nan 8.270 nan 0.000 0.409 254 N N 1.786 120.355 118.700 -0.218 0.000 2.369 254 N HA 0.461 5.201 4.740 0.000 0.000 0.287 254 N C -1.846 173.594 175.510 -0.117 0.000 1.067 254 N CA -0.384 52.570 53.050 -0.161 0.000 0.888 254 N CB 1.251 39.647 38.487 -0.152 0.000 1.616 254 N HN 0.437 nan 8.380 nan 0.000 0.482 255 R N 2.105 122.518 120.500 -0.146 0.000 2.628 255 R HA 0.405 4.745 4.340 0.000 0.000 0.288 255 R C -0.214 176.032 176.300 -0.091 0.000 0.980 255 R CA -0.392 55.612 56.100 -0.159 0.000 0.891 255 R CB 1.505 31.712 30.300 -0.156 0.000 1.188 255 R HN 0.939 nan 8.270 nan 0.000 0.450 256 Q N -0.554 119.162 119.800 -0.139 0.000 1.559 256 Q HA 0.050 4.390 4.340 0.000 0.000 0.164 256 Q C -0.542 175.334 176.000 -0.207 0.000 0.668 256 Q CA 0.164 55.892 55.803 -0.125 0.000 0.705 256 Q CB 0.470 29.140 28.738 -0.113 0.000 1.180 256 Q HN 0.501 nan 8.270 nan 0.000 0.369 257 D N -0.585 119.550 120.400 -0.442 0.000 2.475 257 D HA 0.188 4.828 4.640 0.000 0.000 0.306 257 D C 1.054 177.000 176.300 -0.590 0.000 1.304 257 D CA 0.446 54.234 54.000 -0.354 0.000 0.862 257 D CB 0.246 40.996 40.800 -0.082 0.000 1.306 257 D HN 0.381 nan 8.370 nan 0.000 0.494 258 G N 1.030 109.185 108.800 -1.076 0.000 2.179 258 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 258 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 258 G C 1.061 175.887 174.900 -0.125 0.000 1.010 258 G CA 0.949 45.696 45.100 -0.587 0.000 0.736 258 G HN 0.873 nan 8.290 nan 0.000 0.513 259 S N -2.030 113.618 115.700 -0.088 0.000 2.607 259 S HA 0.482 4.952 4.470 0.000 0.000 0.224 259 S C 0.660 175.311 174.600 0.085 0.000 0.969 259 S CA 0.691 58.897 58.200 0.009 0.000 0.927 259 S CB 0.762 63.964 63.200 0.002 0.000 0.772 259 S HN 0.935 nan 8.310 nan 0.000 0.533 260 V N 1.750 121.766 119.914 0.170 0.000 2.709 260 V HA 0.398 4.518 4.120 0.000 0.000 0.308 260 V C -1.125 175.185 176.094 0.361 0.000 1.062 260 V CA -1.015 61.444 62.300 0.265 0.000 0.901 260 V CB 1.952 33.998 31.823 0.372 0.000 1.003 260 V HN 0.209 nan 8.190 nan 0.000 0.425 261 D N 2.405 122.926 120.400 0.203 0.000 2.325 261 D HA 0.252 4.892 4.640 0.000 0.000 0.251 261 D C 0.182 176.547 176.300 0.108 0.000 1.196 261 D CA 0.092 54.189 54.000 0.162 0.000 0.866 261 D CB 0.786 41.604 40.800 0.030 0.000 1.101 261 D HN 0.344 nan 8.370 nan 0.000 0.476 262 F N 1.545 121.569 119.950 0.122 0.000 2.776 262 F HA 0.270 4.797 4.527 0.000 0.000 0.300 262 F C 1.946 177.846 175.800 0.167 0.000 1.116 262 F CA -0.138 57.980 58.000 0.197 0.000 1.375 262 F CB 0.456 39.636 39.000 0.301 0.000 1.109 262 F HN 0.448 nan 8.300 nan 0.000 0.585 263 G N 1.935 110.871 108.800 0.227 0.000 2.865 263 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 263 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 263 G C 0.212 175.247 174.900 0.225 0.000 0.800 263 G CA -0.335 44.915 45.100 0.251 0.000 1.838 263 G HN 0.119 nan 8.290 nan 0.000 0.535 264 R N 0.818 121.447 120.500 0.215 0.000 2.930 264 R HA 0.470 4.810 4.340 0.000 0.000 0.257 264 R C -0.071 176.235 176.300 0.009 0.000 1.107 264 R CA -0.984 55.132 56.100 0.027 0.000 0.999 264 R CB 2.024 32.024 30.300 -0.499 0.000 1.209 264 R HN 0.260 nan 8.270 nan 0.000 0.486 265 K N 0.263 120.569 120.400 -0.156 0.000 2.155 265 K HA 0.051 4.371 4.320 0.000 0.000 0.237 265 K C 0.887 177.546 176.600 0.099 0.000 1.040 265 K CA -0.526 55.632 56.287 -0.215 0.000 0.912 265 K CB 0.572 32.947 32.500 -0.209 0.000 1.137 265 K HN 0.509 nan 8.250 nan 0.000 0.498 266 W N 1.595 122.874 121.300 -0.036 0.000 2.315 266 W HA -0.287 4.373 4.660 0.000 0.000 0.323 266 W C 0.954 177.570 176.519 0.162 0.000 1.233 266 W CA 2.319 59.723 57.345 0.099 0.000 1.267 266 W CB -0.277 29.218 29.460 0.058 0.000 1.160 266 W HN 0.673 nan 8.180 nan 0.000 0.474 267 D N -0.427 120.104 120.400 0.219 0.000 2.104 267 D HA -0.185 4.455 4.640 0.000 0.000 0.194 267 D C -0.757 175.572 176.300 0.049 0.000 0.994 267 D CA 2.153 56.224 54.000 0.118 0.000 0.830 267 D CB -1.722 39.168 40.800 0.150 0.000 0.959 267 D HN 0.131 nan 8.370 nan 0.000 0.452 268 P HA -0.159 nan 4.420 nan 0.000 0.215 268 P C 0.905 178.280 177.300 0.124 0.000 1.153 268 P CA 1.059 64.162 63.100 0.004 0.000 0.853 268 P CB -0.038 31.547 31.700 -0.191 0.000 0.788 269 Y N -0.052 120.272 120.300 0.039 0.000 2.352 269 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 269 Y C 2.454 178.349 175.900 -0.007 0.000 1.136 269 Y CA 1.338 59.482 58.100 0.074 0.000 1.227 269 Y CB -0.348 38.047 38.460 -0.109 0.000 0.991 269 Y HN -0.099 nan 8.280 nan 0.000 0.545 270 K N -0.318 120.060 120.400 -0.036 0.000 2.076 270 K HA -0.137 4.183 4.320 0.000 0.000 0.204 270 K C 1.735 178.314 176.600 -0.035 0.000 1.051 270 K CA 1.121 57.330 56.287 -0.130 0.000 0.949 270 K CB 0.044 32.462 32.500 -0.136 0.000 0.726 270 K HN 0.192 nan 8.250 nan 0.000 0.443 271 Q N 0.143 119.954 119.800 0.019 0.000 2.245 271 Q HA 0.088 4.428 4.340 0.000 0.000 0.201 271 Q C 0.593 176.597 176.000 0.006 0.000 0.955 271 Q CA 1.064 56.873 55.803 0.010 0.000 0.870 271 Q CB 0.442 29.199 28.738 0.032 0.000 0.945 271 Q HN 0.549 nan 8.270 nan 0.000 0.461 272 G N 1.071 109.929 108.800 0.098 0.000 2.650 272 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 272 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 272 G C -0.802 174.198 174.900 0.167 0.000 1.205 272 G CA -0.392 44.760 45.100 0.088 0.000 0.781 272 G HN 0.243 nan 8.290 nan 0.000 0.648 273 F N -0.932 119.023 119.950 0.008 0.000 2.741 273 F HA 0.925 5.452 4.527 0.000 0.000 0.313 273 F C 0.717 176.504 175.800 -0.022 0.000 1.153 273 F CA -0.015 57.941 58.000 -0.073 0.000 0.931 273 F CB 1.096 39.967 39.000 -0.215 0.000 1.335 273 F HN 2.554 nan 8.300 nan 0.000 0.460 274 G N 1.399 110.322 108.800 0.204 0.000 2.627 274 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 274 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 274 G C -1.953 172.991 174.900 0.073 0.000 1.331 274 G CA -0.673 44.516 45.100 0.147 0.000 0.891 274 G HN 1.009 nan 8.290 nan 0.000 0.539 275 N N 0.570 119.315 118.700 0.074 0.000 2.476 275 N HA 0.389 5.129 4.740 0.000 0.000 0.257 275 N C 1.517 176.933 175.510 -0.158 0.000 0.970 275 N CA -0.036 53.000 53.050 -0.023 0.000 0.938 275 N CB 1.886 40.378 38.487 0.008 0.000 1.144 275 N HN 0.415 nan 8.380 nan 0.000 0.500 276 V N 1.136 120.817 119.914 -0.388 0.000 2.255 276 V HA -0.107 4.013 4.120 0.000 0.000 0.247 276 V C 1.099 177.013 176.094 -0.300 0.000 1.051 276 V CA 1.855 63.694 62.300 -0.768 0.000 1.018 276 V CB -0.436 31.076 31.823 -0.517 0.000 0.641 276 V HN 0.814 nan 8.190 nan 0.000 0.445 277 A N -1.070 121.683 122.820 -0.112 0.000 2.610 277 A HA 0.721 5.041 4.320 0.000 0.000 0.291 277 A C -0.397 177.180 177.584 -0.012 0.000 1.086 277 A CA 0.191 52.227 52.037 -0.003 0.000 0.677 277 A CB 1.684 20.782 19.000 0.163 0.000 1.278 277 A HN 0.333 nan 8.150 nan 0.000 0.414 278 T N -1.173 113.376 114.554 -0.008 0.000 2.896 278 T HA 0.621 4.971 4.350 0.000 0.000 0.297 278 T C -0.458 174.217 174.700 -0.042 0.000 1.108 278 T CA -0.846 61.239 62.100 -0.026 0.000 1.004 278 T CB 0.965 69.813 68.868 -0.034 0.000 1.159 278 T HN 0.601 nan 8.240 nan 0.000 0.499 279 N N 1.036 119.701 118.700 -0.058 0.000 2.441 279 N HA 0.354 5.094 4.740 0.000 0.000 0.251 279 N C 0.063 175.498 175.510 -0.125 0.000 1.242 279 N CA 0.067 53.056 53.050 -0.101 0.000 0.898 279 N CB 0.438 38.878 38.487 -0.078 0.000 1.100 279 N HN 0.681 nan 8.380 nan 0.000 0.443 280 T N 0.590 115.021 114.554 -0.205 0.000 2.899 280 T HA 0.070 4.420 4.350 0.000 0.000 0.284 280 T C 0.837 175.460 174.700 -0.128 0.000 1.004 280 T CA -0.653 61.338 62.100 -0.183 0.000 1.043 280 T CB 0.752 69.449 68.868 -0.284 0.000 1.013 280 T HN 0.432 nan 8.240 nan 0.000 0.518 281 D N 1.999 122.346 120.400 -0.087 0.000 3.348 281 D HA -0.230 4.410 4.640 0.000 0.000 0.303 281 D C 1.288 177.556 176.300 -0.054 0.000 1.138 281 D CA 2.455 56.420 54.000 -0.058 0.000 1.017 281 D CB -0.248 40.527 40.800 -0.042 0.000 1.037 281 D HN 0.764 nan 8.370 nan 0.000 0.525 282 G N 0.048 108.815 108.800 -0.056 0.000 4.803 282 G HA2 0.340 4.300 3.960 0.000 0.000 0.266 282 G HA3 0.340 4.300 3.960 0.000 0.000 0.266 282 G C -0.337 174.536 174.900 -0.044 0.000 1.111 282 G CA -0.335 44.741 45.100 -0.041 0.000 0.874 282 G HN -0.050 nan 8.290 nan 0.000 0.555 283 K N 0.483 120.830 120.400 -0.088 0.000 2.281 283 K HA 0.385 4.705 4.320 0.000 0.000 0.242 283 K C 0.622 177.181 176.600 -0.068 0.000 0.971 283 K CA -0.954 55.276 56.287 -0.095 0.000 0.834 283 K CB 1.383 33.712 32.500 -0.285 0.000 1.181 283 K HN 0.105 nan 8.250 nan 0.000 0.435 284 N N 0.740 119.466 118.700 0.042 0.000 2.313 284 N HA 0.043 4.783 4.740 0.000 0.000 0.207 284 N C -0.893 174.700 175.510 0.138 0.000 1.141 284 N CA -0.177 52.914 53.050 0.069 0.000 0.830 284 N CB -0.437 38.094 38.487 0.074 0.000 1.008 284 N HN 0.505 nan 8.380 nan 0.000 0.481 285 Y N -3.102 117.180 120.300 -0.031 0.000 2.534 285 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 285 Y C -0.941 174.941 175.900 -0.030 0.000 1.031 285 Y CA -2.023 56.050 58.100 -0.046 0.000 1.022 285 Y CB 0.643 39.062 38.460 -0.068 0.000 1.292 285 Y HN -0.112 nan 8.280 nan 0.000 0.459 286 c N 3.362 121.994 118.600 0.053 0.000 2.305 286 c HA 0.423 4.993 4.570 0.000 0.000 0.378 286 c C 1.551 175.698 174.090 0.095 0.000 1.047 286 c CA 0.318 56.652 56.329 0.007 0.000 1.385 286 c CB -1.188 41.341 42.510 0.032 0.000 1.825 286 c HN 1.114 nan 8.230 nan 0.000 0.508 287 G N 2.020 110.802 108.800 -0.030 0.000 3.042 287 G HA2 0.274 4.234 3.960 0.000 0.000 0.212 287 G HA3 0.274 4.234 3.960 0.000 0.000 0.212 287 G C 0.267 175.314 174.900 0.246 0.000 1.166 287 G CA 0.091 45.279 45.100 0.147 0.000 0.767 287 G HN 0.633 nan 8.290 nan 0.000 0.546 288 L N 2.010 123.316 121.223 0.137 0.000 2.333 288 L HA 0.401 4.741 4.340 0.000 0.000 0.280 288 L C -2.156 174.639 176.870 -0.126 0.000 1.004 288 L CA -2.342 52.508 54.840 0.017 0.000 0.820 288 L CB 2.738 44.774 42.059 -0.039 0.000 1.247 288 L HN -0.106 nan 8.230 nan 0.000 0.416 289 P HA 0.180 nan 4.420 nan 0.000 0.274 289 P C -0.448 176.724 177.300 -0.214 0.000 1.237 289 P CA -0.136 62.562 63.100 -0.670 0.000 0.793 289 P CB 1.429 32.532 31.700 -0.996 0.000 0.977 290 G N 0.666 109.430 108.800 -0.059 0.000 2.568 290 G HA2 0.317 4.277 3.960 0.000 0.000 0.313 290 G HA3 0.317 4.277 3.960 0.000 0.000 0.313 290 G C -0.877 174.140 174.900 0.196 0.000 1.227 290 G CA -0.661 44.462 45.100 0.038 0.000 0.979 290 G HN 0.427 nan 8.290 nan 0.000 0.486 291 E N 0.038 120.340 120.200 0.171 0.000 2.299 291 E HA 0.366 4.716 4.350 0.000 0.000 0.272 291 E C -1.014 175.845 176.600 0.431 0.000 1.043 291 E CA 0.333 56.884 56.400 0.252 0.000 0.895 291 E CB 0.818 30.656 29.700 0.229 0.000 1.011 291 E HN 0.501 nan 8.360 nan 0.000 0.432 292 Y N 0.825 121.272 120.300 0.244 0.000 2.750 292 Y HA 0.508 5.058 4.550 0.000 0.000 0.335 292 Y C -2.021 173.927 175.900 0.080 0.000 1.252 292 Y CA -1.456 56.675 58.100 0.051 0.000 1.064 292 Y CB 1.213 39.647 38.460 -0.044 0.000 1.321 292 Y HN 0.553 nan 8.280 nan 0.000 0.451 293 W N 4.671 125.663 121.300 -0.513 0.000 2.728 293 W HA 0.538 5.198 4.660 0.000 0.000 0.324 293 W C -2.022 174.311 176.519 -0.311 0.000 1.012 293 W CA -0.990 56.015 57.345 -0.568 0.000 1.279 293 W CB 1.835 30.625 29.460 -1.116 0.000 1.289 293 W HN 0.835 nan 8.180 nan 0.000 0.418 294 L N 5.376 126.260 121.223 -0.564 0.000 2.485 294 L HA 0.377 4.717 4.340 0.000 0.000 0.275 294 L C 1.252 177.768 176.870 -0.591 0.000 1.207 294 L CA 1.094 55.730 54.840 -0.340 0.000 0.855 294 L CB 0.493 42.416 42.059 -0.225 0.000 1.114 294 L HN 0.546 nan 8.230 nan 0.000 0.485 295 G N 3.510 112.131 108.800 -0.299 0.000 2.568 295 G HA2 -0.137 3.823 3.960 0.000 0.000 0.231 295 G HA3 -0.137 3.823 3.960 0.000 0.000 0.231 295 G C 0.715 175.443 174.900 -0.287 0.000 1.261 295 G CA 0.238 45.216 45.100 -0.203 0.000 0.855 295 G HN 0.963 nan 8.290 nan 0.000 0.576 296 N N 0.351 118.905 118.700 -0.243 0.000 2.188 296 N HA -0.129 4.611 4.740 0.000 0.000 0.184 296 N C 1.347 176.593 175.510 -0.440 0.000 1.018 296 N CA 0.871 53.603 53.050 -0.530 0.000 0.858 296 N CB 0.096 37.875 38.487 -1.180 0.000 0.989 296 N HN 0.504 nan 8.380 nan 0.000 0.426 297 D N 1.070 121.332 120.400 -0.230 0.000 2.117 297 D HA -0.107 4.533 4.640 0.000 0.000 0.197 297 D C 1.769 178.023 176.300 -0.077 0.000 0.987 297 D CA 1.119 55.093 54.000 -0.043 0.000 0.829 297 D CB -0.007 40.801 40.800 0.014 0.000 0.961 297 D HN 0.237 nan 8.370 nan 0.000 0.460 298 K N 0.315 120.621 120.400 -0.157 0.000 2.002 298 K HA -0.079 4.241 4.320 0.000 0.000 0.209 298 K C 2.364 178.914 176.600 -0.082 0.000 1.048 298 K CA 0.765 56.958 56.287 -0.157 0.000 0.930 298 K CB -0.168 32.127 32.500 -0.341 0.000 0.714 298 K HN 0.159 nan 8.250 nan 0.000 0.438 299 I N 0.779 121.259 120.570 -0.149 0.000 2.163 299 I HA -0.339 3.831 4.170 0.000 0.000 0.243 299 I C 2.744 178.809 176.117 -0.087 0.000 1.085 299 I CA 1.172 62.401 61.300 -0.118 0.000 1.347 299 I CB -0.460 37.428 38.000 -0.186 0.000 1.044 299 I HN 0.210 nan 8.210 nan 0.000 0.408 300 S N 0.328 115.979 115.700 -0.082 0.000 2.354 300 S HA -0.309 4.161 4.470 0.000 0.000 0.219 300 S C 2.145 176.737 174.600 -0.014 0.000 1.035 300 S CA 1.920 60.104 58.200 -0.026 0.000 1.037 300 S CB -0.451 62.803 63.200 0.090 0.000 0.956 300 S HN 0.454 nan 8.310 nan 0.000 0.428 301 Q N 0.473 120.281 119.800 0.014 0.000 2.217 301 Q HA -0.162 4.178 4.340 0.000 0.000 0.209 301 Q C 2.179 178.191 176.000 0.021 0.000 0.988 301 Q CA 1.689 57.509 55.803 0.028 0.000 0.878 301 Q CB -0.480 28.284 28.738 0.043 0.000 0.909 301 Q HN 0.674 nan 8.270 nan 0.000 0.424 302 L N 0.251 121.484 121.223 0.016 0.000 2.044 302 L HA -0.142 4.198 4.340 0.000 0.000 0.205 302 L C 2.586 179.449 176.870 -0.011 0.000 1.075 302 L CA 1.778 56.631 54.840 0.022 0.000 0.747 302 L CB -0.680 41.406 42.059 0.046 0.000 0.903 302 L HN 0.313 nan 8.230 nan 0.000 0.435 303 T N -3.037 111.474 114.554 -0.072 0.000 3.098 303 T HA -0.138 4.212 4.350 0.000 0.000 0.266 303 T C 1.707 176.360 174.700 -0.077 0.000 1.145 303 T CA 0.718 62.740 62.100 -0.130 0.000 1.092 303 T CB -0.255 68.391 68.868 -0.370 0.000 0.908 303 T HN 0.291 nan 8.240 nan 0.000 0.526 304 R N -0.442 120.035 120.500 -0.039 0.000 2.362 304 R HA 0.415 4.755 4.340 0.000 0.000 0.227 304 R C 2.034 178.339 176.300 0.008 0.000 0.905 304 R CA -0.091 56.002 56.100 -0.011 0.000 1.067 304 R CB -0.069 30.231 30.300 0.000 0.000 1.078 304 R HN 0.424 nan 8.270 nan 0.000 0.516 305 M N -0.286 119.321 119.600 0.012 0.000 2.200 305 M HA 0.042 4.522 4.480 0.000 0.000 0.265 305 M C 1.076 177.390 176.300 0.023 0.000 1.066 305 M CA 1.251 56.562 55.300 0.018 0.000 1.127 305 M CB 0.180 32.791 32.600 0.017 0.000 1.379 305 M HN 0.211 nan 8.290 nan 0.000 0.420 306 G N -0.648 108.169 108.800 0.030 0.000 2.489 306 G HA2 0.354 4.314 3.960 0.000 0.000 0.305 306 G HA3 0.354 4.314 3.960 0.000 0.000 0.305 306 G C -3.003 171.939 174.900 0.070 0.000 1.311 306 G CA -0.918 44.211 45.100 0.047 0.000 0.813 306 G HN -0.100 nan 8.290 nan 0.000 0.480 307 P HA 0.299 nan 4.420 nan 0.000 0.265 307 P C -0.588 176.822 177.300 0.183 0.000 1.193 307 P CA 0.569 63.780 63.100 0.185 0.000 0.765 307 P CB 0.850 32.718 31.700 0.280 0.000 0.823 308 T N 1.818 116.457 114.554 0.142 0.000 2.912 308 T HA 0.367 4.717 4.350 0.000 0.000 0.299 308 T C -0.291 174.459 174.700 0.083 0.000 1.052 308 T CA -0.767 61.401 62.100 0.115 0.000 0.996 308 T CB 1.775 70.704 68.868 0.102 0.000 1.070 308 T HN 0.458 nan 8.240 nan 0.000 0.465 309 E N 1.855 122.095 120.200 0.067 0.000 2.222 309 E HA 0.759 5.109 4.350 0.000 0.000 0.267 309 E C -1.249 175.530 176.600 0.299 0.000 0.963 309 E CA -1.129 55.321 56.400 0.084 0.000 0.837 309 E CB 1.785 31.480 29.700 -0.009 0.000 1.183 309 E HN 0.342 nan 8.360 nan 0.000 0.403 310 L N 2.321 123.685 121.223 0.234 0.000 2.365 310 L HA 0.496 4.836 4.340 0.000 0.000 0.273 310 L C -1.849 174.893 176.870 -0.213 0.000 1.000 310 L CA -0.963 53.884 54.840 0.012 0.000 0.819 310 L CB 1.830 43.712 42.059 -0.296 0.000 1.284 310 L HN 0.661 nan 8.230 nan 0.000 0.418 311 L N 6.184 127.141 121.223 -0.443 0.000 2.356 311 L HA 0.666 5.006 4.340 0.000 0.000 0.277 311 L C -1.339 175.241 176.870 -0.483 0.000 0.996 311 L CA -0.132 54.280 54.840 -0.713 0.000 0.822 311 L CB 1.451 42.726 42.059 -1.307 0.000 1.256 311 L HN 0.576 nan 8.230 nan 0.000 0.413 312 I N 4.422 124.763 120.570 -0.381 0.000 2.410 312 I HA 0.415 4.585 4.170 0.000 0.000 0.286 312 I C -0.591 175.280 176.117 -0.409 0.000 1.009 312 I CA -0.494 60.605 61.300 -0.334 0.000 1.111 312 I CB 1.770 39.614 38.000 -0.260 0.000 1.262 312 I HN 0.603 nan 8.210 nan 0.000 0.443 313 E N 7.546 127.525 120.200 -0.369 0.000 2.212 313 E HA 0.717 5.067 4.350 0.000 0.000 0.268 313 E C -0.749 175.667 176.600 -0.307 0.000 0.902 313 E CA -0.801 55.385 56.400 -0.356 0.000 0.779 313 E CB 2.420 31.934 29.700 -0.310 0.000 1.172 313 E HN 0.508 nan 8.360 nan 0.000 0.409 314 M N -0.008 119.406 119.600 -0.312 0.000 2.531 314 M HA 0.637 5.117 4.480 0.000 0.000 0.286 314 M C -1.328 174.902 176.300 -0.118 0.000 1.232 314 M CA -0.807 54.379 55.300 -0.190 0.000 0.877 314 M CB 2.573 35.078 32.600 -0.159 0.000 1.726 314 M HN 0.433 nan 8.290 nan 0.000 0.463 315 E N 1.874 122.071 120.200 -0.006 0.000 2.290 315 E HA 0.313 4.663 4.350 0.000 0.000 0.274 315 E C -1.677 174.984 176.600 0.102 0.000 0.889 315 E CA -0.603 55.822 56.400 0.041 0.000 0.760 315 E CB 2.204 31.857 29.700 -0.078 0.000 1.206 315 E HN 0.810 nan 8.360 nan 0.000 0.419 316 D N 1.922 122.478 120.400 0.260 0.000 2.433 316 D HA 0.023 4.663 4.640 0.000 0.000 0.255 316 D C 0.431 176.791 176.300 0.099 0.000 1.226 316 D CA -0.271 53.902 54.000 0.288 0.000 1.015 316 D CB 0.325 41.250 40.800 0.208 0.000 1.091 316 D HN 0.527 nan 8.370 nan 0.000 0.527 317 W N -0.941 120.452 121.300 0.156 0.000 3.047 317 W HA 0.200 4.860 4.660 0.000 0.000 0.250 317 W C 2.139 178.677 176.519 0.031 0.000 1.314 317 W CA -0.124 57.228 57.345 0.010 0.000 1.540 317 W CB -0.072 29.326 29.460 -0.105 0.000 1.127 317 W HN 0.409 nan 8.180 nan 0.000 0.679 318 K N -0.167 120.375 120.400 0.236 0.000 2.379 318 K HA 0.188 4.508 4.320 0.000 0.000 0.194 318 K C 1.642 178.299 176.600 0.096 0.000 1.031 318 K CA 1.016 57.390 56.287 0.144 0.000 1.037 318 K CB 0.047 32.611 32.500 0.107 0.000 0.824 318 K HN 0.116 nan 8.250 nan 0.000 0.516 319 G N 0.838 109.688 108.800 0.083 0.000 2.238 319 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 319 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 319 G C -0.359 174.580 174.900 0.064 0.000 0.996 319 G CA -0.026 45.103 45.100 0.049 0.000 0.632 319 G HN 0.372 nan 8.290 nan 0.000 0.503 320 D N 1.625 122.097 120.400 0.120 0.000 2.368 320 D HA 0.493 5.133 4.640 0.000 0.000 0.240 320 D C 0.571 176.981 176.300 0.184 0.000 1.169 320 D CA 0.870 54.969 54.000 0.165 0.000 0.906 320 D CB 0.873 41.832 40.800 0.265 0.000 1.187 320 D HN 0.733 nan 8.370 nan 0.000 0.435 321 K N -1.477 118.947 120.400 0.040 0.000 2.546 321 K HA 0.626 4.946 4.320 0.000 0.000 0.264 321 K C -0.995 175.369 176.600 -0.394 0.000 0.937 321 K CA -0.965 55.230 56.287 -0.154 0.000 0.833 321 K CB 1.940 34.362 32.500 -0.129 0.000 1.378 321 K HN 0.251 nan 8.250 nan 0.000 0.432 322 V N -1.971 117.543 119.914 -0.668 0.000 3.182 322 V HA 0.752 4.872 4.120 0.000 0.000 0.308 322 V C -1.339 174.414 176.094 -0.569 0.000 1.240 322 V CA -0.986 60.897 62.300 -0.696 0.000 1.063 322 V CB 1.815 32.962 31.823 -1.127 0.000 1.076 322 V HN 1.086 nan 8.190 nan 0.000 0.446 323 K N 1.016 121.135 120.400 -0.467 0.000 2.495 323 K HA 0.984 5.304 4.320 0.000 0.000 0.268 323 K C -1.088 175.309 176.600 -0.339 0.000 1.008 323 K CA -0.532 55.506 56.287 -0.415 0.000 0.882 323 K CB 2.427 34.722 32.500 -0.340 0.000 1.443 323 K HN 1.755 nan 8.250 nan 0.000 0.447 324 A N 1.447 124.086 122.820 -0.301 0.000 2.402 324 A HA 0.428 4.748 4.320 0.000 0.000 0.291 324 A C -1.929 175.548 177.584 -0.178 0.000 1.051 324 A CA -0.632 51.327 52.037 -0.129 0.000 0.716 324 A CB 0.997 20.061 19.000 0.106 0.000 1.223 324 A HN 0.694 nan 8.150 nan 0.000 0.425 325 H N 1.954 120.756 119.070 -0.446 0.000 2.539 325 H HA 0.573 5.129 4.556 0.000 0.000 0.332 325 H C -1.921 173.135 175.328 -0.453 0.000 1.031 325 H CA -0.758 55.081 56.048 -0.348 0.000 1.206 325 H CB 0.633 30.223 29.762 -0.287 0.000 1.446 325 H HN 0.550 nan 8.280 nan 0.000 0.496 326 Y N 2.666 123.167 120.300 0.335 0.000 2.334 326 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 326 Y C 1.496 177.450 175.900 0.091 0.000 0.960 326 Y CA -0.359 57.845 58.100 0.174 0.000 1.164 326 Y CB 2.064 40.602 38.460 0.130 0.000 1.155 326 Y HN 0.844 nan 8.280 nan 0.000 0.478 327 G N 2.094 110.882 108.800 -0.020 0.000 2.598 327 G HA2 0.145 4.105 3.960 0.000 0.000 0.215 327 G HA3 0.145 4.105 3.960 0.000 0.000 0.215 327 G C 0.566 175.231 174.900 -0.391 0.000 1.131 327 G CA 0.561 45.416 45.100 -0.409 0.000 0.785 327 G HN 0.803 nan 8.290 nan 0.000 0.539 328 G N -0.714 108.107 108.800 0.036 0.000 2.590 328 G HA2 0.515 4.475 3.960 0.000 0.000 0.310 328 G HA3 0.515 4.475 3.960 0.000 0.000 0.310 328 G C -1.946 173.097 174.900 0.239 0.000 1.347 328 G CA -0.674 44.501 45.100 0.125 0.000 0.963 328 G HN 0.117 nan 8.290 nan 0.000 0.494 329 F N 1.891 121.845 119.950 0.007 0.000 2.630 329 F HA 0.703 5.230 4.527 0.000 0.000 0.325 329 F C -0.947 174.833 175.800 -0.034 0.000 1.184 329 F CA -0.813 57.168 58.000 -0.032 0.000 1.011 329 F CB 2.090 41.080 39.000 -0.016 0.000 1.268 329 F HN 0.438 nan 8.300 nan 0.000 0.480 330 T N 5.611 119.894 114.554 -0.451 0.000 3.032 330 T HA 0.596 4.946 4.350 0.000 0.000 0.312 330 T C -1.565 172.849 174.700 -0.477 0.000 1.078 330 T CA -0.608 61.203 62.100 -0.483 0.000 1.028 330 T CB 1.913 70.673 68.868 -0.181 0.000 1.091 330 T HN 0.353 nan 8.240 nan 0.000 0.457 331 V N 4.139 123.790 119.914 -0.438 0.000 2.409 331 V HA 0.403 4.523 4.120 0.000 0.000 0.291 331 V C 0.071 176.178 176.094 0.023 0.000 1.020 331 V CA -0.971 61.227 62.300 -0.171 0.000 0.848 331 V CB 1.730 33.481 31.823 -0.119 0.000 0.990 331 V HN 0.748 nan 8.190 nan 0.000 0.430 332 Q N 2.670 122.555 119.800 0.143 0.000 2.544 332 Q HA 0.213 4.553 4.340 0.000 0.000 0.194 332 Q C 0.301 176.476 176.000 0.292 0.000 1.104 332 Q CA -0.025 55.886 55.803 0.180 0.000 1.131 332 Q CB 0.566 29.416 28.738 0.187 0.000 1.210 332 Q HN 0.986 nan 8.270 nan 0.000 0.639 333 N N -1.471 117.347 118.700 0.197 0.000 2.364 333 N HA 0.050 4.790 4.740 0.000 0.000 0.264 333 N C 0.700 176.153 175.510 -0.095 0.000 1.263 333 N CA -0.495 52.665 53.050 0.182 0.000 0.959 333 N CB 0.716 39.268 38.487 0.108 0.000 1.204 333 N HN 0.573 nan 8.380 nan 0.000 0.550 334 E N -0.453 119.614 120.200 -0.221 0.000 2.085 334 E HA -0.293 4.057 4.350 0.000 0.000 0.194 334 E C 1.924 178.383 176.600 -0.236 0.000 0.994 334 E CA 1.419 57.498 56.400 -0.534 0.000 0.801 334 E CB -0.350 29.309 29.700 -0.069 0.000 0.743 334 E HN 0.687 nan 8.360 nan 0.000 0.453 335 A N 1.205 123.970 122.820 -0.091 0.000 1.948 335 A HA -0.189 4.131 4.320 0.000 0.000 0.220 335 A C 1.750 179.298 177.584 -0.060 0.000 1.177 335 A CA 1.578 53.581 52.037 -0.057 0.000 0.636 335 A CB -0.471 18.520 19.000 -0.016 0.000 0.815 335 A HN 0.302 nan 8.150 nan 0.000 0.449 336 N N -0.158 118.534 118.700 -0.013 0.000 2.322 336 N HA 0.068 4.808 4.740 0.000 0.000 0.216 336 N C -0.625 174.972 175.510 0.145 0.000 1.144 336 N CA 0.247 53.346 53.050 0.081 0.000 0.830 336 N CB 0.109 38.696 38.487 0.167 0.000 1.034 336 N HN 0.437 nan 8.380 nan 0.000 0.484 337 K N 0.111 120.499 120.400 -0.021 0.000 3.016 337 K HA -0.234 4.086 4.320 0.000 0.000 0.262 337 K C -0.866 176.011 176.600 0.461 0.000 1.043 337 K CA 0.352 56.708 56.287 0.114 0.000 0.761 337 K CB -1.854 30.581 32.500 -0.108 0.000 1.230 337 K HN 0.288 nan 8.250 nan 0.000 0.485 338 Y N -1.745 118.823 120.300 0.448 0.000 3.305 338 Y HA -0.291 4.259 4.550 0.000 0.000 0.212 338 Y C 0.826 177.093 175.900 0.612 0.000 1.248 338 Y CA 1.286 59.650 58.100 0.441 0.000 1.359 338 Y CB -2.372 36.298 38.460 0.349 0.000 1.407 338 Y HN 0.511 nan 8.280 nan 0.000 0.572 339 Q N 1.009 121.174 119.800 0.607 0.000 2.286 339 Q HA 0.267 4.607 4.340 0.000 0.000 0.290 339 Q C 0.271 176.324 176.000 0.088 0.000 1.049 339 Q CA 0.019 56.030 55.803 0.347 0.000 0.923 339 Q CB 0.495 29.344 28.738 0.185 0.000 1.183 339 Q HN 0.604 nan 8.270 nan 0.000 0.383 340 I N 2.633 123.083 120.570 -0.200 0.000 2.488 340 I HA 0.321 4.491 4.170 0.000 0.000 0.299 340 I C -1.004 174.943 176.117 -0.285 0.000 0.984 340 I CA -0.267 60.743 61.300 -0.483 0.000 1.250 340 I CB 1.409 38.653 38.000 -1.260 0.000 1.389 340 I HN 0.600 nan 8.210 nan 0.000 0.488 341 S N 6.299 121.877 115.700 -0.203 0.000 2.668 341 S HA 0.527 4.997 4.470 0.000 0.000 0.277 341 S C -0.850 173.742 174.600 -0.013 0.000 1.170 341 S CA -0.642 57.499 58.200 -0.098 0.000 0.994 341 S CB 1.631 64.793 63.200 -0.062 0.000 1.051 341 S HN 0.551 nan 8.310 nan 0.000 0.484 342 V N 1.075 120.985 119.914 -0.007 0.000 3.102 342 V HA 0.997 5.117 4.120 0.000 0.000 0.312 342 V C -0.877 175.306 176.094 0.149 0.000 1.135 342 V CA -1.134 61.202 62.300 0.061 0.000 1.022 342 V CB 1.815 33.526 31.823 -0.187 0.000 1.056 342 V HN 1.033 nan 8.190 nan 0.000 0.436 343 N N -0.733 118.134 118.700 0.278 0.000 3.348 343 N HA 0.398 5.138 4.740 0.000 0.000 0.233 343 N C -1.295 174.389 175.510 0.291 0.000 1.440 343 N CA -0.831 52.384 53.050 0.275 0.000 0.887 343 N CB 0.902 39.495 38.487 0.176 0.000 1.410 343 N HN 0.826 nan 8.380 nan 0.000 0.502 344 K N -1.158 119.374 120.400 0.221 0.000 3.585 344 K HA -0.266 4.054 4.320 0.000 0.000 0.275 344 K C -1.391 175.248 176.600 0.066 0.000 1.026 344 K CA 0.381 56.754 56.287 0.143 0.000 0.800 344 K CB -1.737 30.849 32.500 0.143 0.000 1.401 344 K HN 0.546 nan 8.250 nan 0.000 0.453 345 Y N 2.133 122.399 120.300 -0.058 0.000 2.300 345 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 345 Y C 0.353 176.134 175.900 -0.197 0.000 1.270 345 Y CA -0.170 57.744 58.100 -0.309 0.000 1.352 345 Y CB 0.859 39.125 38.460 -0.322 0.000 1.286 345 Y HN 0.344 nan 8.280 nan 0.000 0.536 346 R N 2.895 122.458 120.500 -1.562 0.000 2.979 346 R HA 0.658 4.998 4.340 0.000 0.000 0.245 346 R C -1.253 174.386 176.300 -1.102 0.000 1.104 346 R CA -0.484 54.953 56.100 -1.104 0.000 1.056 346 R CB 0.817 30.829 30.300 -0.481 0.000 1.265 346 R HN 1.154 nan 8.270 nan 0.000 0.470 347 G N 0.121 108.478 108.800 -0.738 0.000 2.317 347 G HA2 0.268 4.228 3.960 0.000 0.000 0.293 347 G HA3 0.268 4.228 3.960 0.000 0.000 0.293 347 G C -0.059 174.762 174.900 -0.131 0.000 1.287 347 G CA -0.201 44.678 45.100 -0.367 0.000 0.850 347 G HN 0.672 nan 8.290 nan 0.000 0.515 348 T N -1.902 112.572 114.554 -0.133 0.000 3.001 348 T HA 0.644 4.994 4.350 0.000 0.000 0.251 348 T C 1.229 175.843 174.700 -0.143 0.000 1.040 348 T CA 1.514 63.539 62.100 -0.126 0.000 0.985 348 T CB 0.418 69.165 68.868 -0.201 0.000 1.011 348 T HN 1.528 nan 8.240 nan 0.000 0.509 349 A N 1.142 123.885 122.820 -0.128 0.000 2.450 349 A HA 0.839 5.159 4.320 0.000 0.000 0.281 349 A C 0.755 178.519 177.584 0.299 0.000 1.372 349 A CA -0.290 51.712 52.037 -0.059 0.000 0.886 349 A CB -0.228 18.592 19.000 -0.300 0.000 1.462 349 A HN 0.506 nan 8.150 nan 0.000 0.514 350 G N -1.292 107.835 108.800 0.545 0.000 2.461 350 G HA2 0.414 4.374 3.960 0.000 0.000 0.329 350 G HA3 0.414 4.374 3.960 0.000 0.000 0.329 350 G C -0.185 174.813 174.900 0.163 0.000 1.170 350 G CA -0.579 44.701 45.100 0.300 0.000 0.935 350 G HN 0.782 nan 8.290 nan 0.000 0.492 351 N N 0.749 119.223 118.700 -0.378 0.000 3.178 351 N HA 0.260 5.000 4.740 0.000 0.000 0.300 351 N C 1.680 177.145 175.510 -0.076 0.000 1.242 351 N CA 0.123 52.875 53.050 -0.496 0.000 1.192 351 N CB 0.088 38.090 38.487 -0.808 0.000 1.463 351 N HN 0.478 nan 8.380 nan 0.000 0.539 352 A N 2.117 124.913 122.820 -0.041 0.000 1.933 352 A HA -0.138 4.182 4.320 0.000 0.000 0.218 352 A C 1.970 179.533 177.584 -0.035 0.000 1.175 352 A CA 0.944 52.818 52.037 -0.272 0.000 0.628 352 A CB -0.302 18.070 19.000 -1.047 0.000 0.814 352 A HN 0.613 nan 8.150 nan 0.000 0.444 353 L N -1.855 119.411 121.223 0.071 0.000 2.093 353 L HA -0.137 4.203 4.340 0.000 0.000 0.208 353 L C 2.675 179.589 176.870 0.074 0.000 1.085 353 L CA 1.483 56.386 54.840 0.105 0.000 0.755 353 L CB -0.470 41.500 42.059 -0.149 0.000 0.904 353 L HN 0.420 nan 8.230 nan 0.000 0.435 354 M N -1.348 118.308 119.600 0.094 0.000 2.657 354 M HA 0.007 4.487 4.480 0.000 0.000 0.262 354 M C 0.935 177.246 176.300 0.018 0.000 1.213 354 M CA 0.819 56.159 55.300 0.068 0.000 1.182 354 M CB 0.157 32.842 32.600 0.143 0.000 1.303 354 M HN 0.010 nan 8.290 nan 0.000 0.501 355 D N 0.345 120.740 120.400 -0.009 0.000 2.379 355 D HA 0.258 4.898 4.640 0.000 0.000 0.208 355 D C 0.919 177.186 176.300 -0.054 0.000 1.065 355 D CA 0.650 54.629 54.000 -0.035 0.000 0.848 355 D CB 0.345 41.115 40.800 -0.050 0.000 0.949 355 D HN 0.365 nan 8.370 nan 0.000 0.509 356 G N 1.080 109.841 108.800 -0.064 0.000 2.877 356 G HA2 -0.075 3.885 3.960 0.000 0.000 0.279 356 G HA3 -0.075 3.885 3.960 0.000 0.000 0.279 356 G C 0.181 175.020 174.900 -0.102 0.000 1.431 356 G CA -0.486 44.556 45.100 -0.097 0.000 0.883 356 G HN 0.469 nan 8.290 nan 0.000 0.547 357 A N -0.102 122.648 122.820 -0.117 0.000 2.546 357 A HA 0.566 4.886 4.320 0.000 0.000 0.243 357 A C 1.795 179.337 177.584 -0.071 0.000 1.063 357 A CA 1.318 53.291 52.037 -0.107 0.000 0.757 357 A CB 0.143 19.068 19.000 -0.125 0.000 0.991 357 A HN 2.369 nan 8.150 nan 0.000 0.503 358 S N 1.641 117.314 115.700 -0.046 0.000 2.489 358 S HA -0.133 4.337 4.470 0.000 0.000 0.228 358 S C 1.318 175.906 174.600 -0.021 0.000 0.995 358 S CA 1.147 59.334 58.200 -0.022 0.000 0.934 358 S CB -0.200 63.003 63.200 0.005 0.000 0.771 358 S HN 0.756 nan 8.310 nan 0.000 0.522 359 Q N 0.945 120.727 119.800 -0.029 0.000 2.230 359 Q HA 0.324 4.664 4.340 0.000 0.000 0.202 359 Q C 0.474 176.453 176.000 -0.034 0.000 0.963 359 Q CA 0.569 56.356 55.803 -0.026 0.000 0.866 359 Q CB -0.300 28.420 28.738 -0.030 0.000 0.931 359 Q HN 0.588 nan 8.270 nan 0.000 0.452 360 L N -0.054 121.139 121.223 -0.048 0.000 2.399 360 L HA 0.455 4.795 4.340 0.000 0.000 0.265 360 L C -0.277 176.568 176.870 -0.042 0.000 1.089 360 L CA -0.754 54.055 54.840 -0.052 0.000 0.802 360 L CB 0.737 42.752 42.059 -0.073 0.000 1.180 360 L HN 0.104 nan 8.230 nan 0.000 0.454 361 M N -0.163 119.414 119.600 -0.038 0.000 2.690 361 M HA 0.644 5.124 4.480 0.000 0.000 0.302 361 M C 0.461 176.741 176.300 -0.032 0.000 1.234 361 M CA 0.064 55.346 55.300 -0.030 0.000 0.853 361 M CB 1.851 34.437 32.600 -0.023 0.000 1.748 361 M HN 0.768 nan 8.290 nan 0.000 0.469 362 G N 0.950 109.734 108.800 -0.026 0.000 2.581 362 G HA2 -0.257 3.703 3.960 0.000 0.000 0.291 362 G HA3 -0.257 3.703 3.960 0.000 0.000 0.291 362 G C 0.662 175.544 174.900 -0.030 0.000 1.277 362 G CA 0.578 45.664 45.100 -0.024 0.000 0.959 362 G HN 0.943 nan 8.290 nan 0.000 0.554 363 E N 0.965 121.149 120.200 -0.027 0.000 2.267 363 E HA -0.164 4.186 4.350 0.000 0.000 0.197 363 E C 1.895 178.467 176.600 -0.047 0.000 0.998 363 E CA 1.801 58.182 56.400 -0.031 0.000 0.830 363 E CB -0.490 29.197 29.700 -0.022 0.000 0.751 363 E HN 0.468 nan 8.360 nan 0.000 0.491 364 N N 1.346 120.015 118.700 -0.051 0.000 2.166 364 N HA -0.137 4.603 4.740 0.000 0.000 0.186 364 N C 1.821 177.281 175.510 -0.082 0.000 1.019 364 N CA 1.451 54.459 53.050 -0.069 0.000 0.856 364 N CB -0.385 38.064 38.487 -0.063 0.000 0.993 364 N HN 0.350 nan 8.380 nan 0.000 0.426 365 R N 0.425 120.884 120.500 -0.068 0.000 2.057 365 R HA -0.075 4.265 4.340 0.000 0.000 0.229 365 R C 2.019 178.270 176.300 -0.081 0.000 1.136 365 R CA 1.874 57.929 56.100 -0.075 0.000 0.952 365 R CB -0.585 29.681 30.300 -0.057 0.000 0.848 365 R HN 0.347 nan 8.270 nan 0.000 0.430 366 T N 0.141 114.657 114.554 -0.063 0.000 2.778 366 T HA -0.240 4.110 4.350 0.000 0.000 0.269 366 T C 1.874 176.529 174.700 -0.075 0.000 1.050 366 T CA 1.791 63.855 62.100 -0.060 0.000 1.137 366 T CB -0.499 68.345 68.868 -0.039 0.000 0.860 366 T HN 0.537 nan 8.240 nan 0.000 0.468 367 M N 1.652 121.202 119.600 -0.084 0.000 2.659 367 M HA 0.198 4.678 4.480 0.000 0.000 0.243 367 M C 1.547 177.765 176.300 -0.136 0.000 1.111 367 M CA 1.211 56.455 55.300 -0.094 0.000 1.070 367 M CB -0.634 31.909 32.600 -0.095 0.000 1.525 367 M HN 0.320 nan 8.290 nan 0.000 0.517 368 T N -2.018 112.438 114.554 -0.164 0.000 3.129 368 T HA 0.428 4.778 4.350 0.000 0.000 0.267 368 T C 0.320 174.812 174.700 -0.347 0.000 1.018 368 T CA -0.503 61.453 62.100 -0.240 0.000 0.903 368 T CB -0.260 68.485 68.868 -0.205 0.000 1.067 368 T HN 0.388 nan 8.240 nan 0.000 0.549 369 I N 2.605 123.030 120.570 -0.242 0.000 2.416 369 I HA 0.232 4.402 4.170 0.000 0.000 0.288 369 I C 1.430 177.400 176.117 -0.245 0.000 1.051 369 I CA -0.671 60.514 61.300 -0.191 0.000 1.375 369 I CB 0.802 38.747 38.000 -0.091 0.000 1.407 369 I HN 0.279 nan 8.210 nan 0.000 0.516 370 H N 3.285 122.355 119.070 -0.000 0.000 2.497 370 H HA 0.043 4.599 4.556 0.000 0.000 0.282 370 H C 0.685 175.953 175.328 -0.099 0.000 1.003 370 H CA 0.056 56.101 56.048 -0.005 0.000 1.307 370 H CB 0.064 29.850 29.762 0.040 0.000 1.437 370 H HN 0.523 nan 8.280 nan 0.000 0.544 371 N N 0.907 119.603 118.700 -0.007 0.000 2.359 371 N HA -0.046 4.694 4.740 0.000 0.000 0.261 371 N C 1.242 176.692 175.510 -0.100 0.000 1.267 371 N CA 1.373 54.376 53.050 -0.079 0.000 0.864 371 N CB 0.221 38.684 38.487 -0.041 0.000 1.063 371 N HN 0.579 nan 8.380 nan 0.000 0.474 372 G N 2.491 111.200 108.800 -0.153 0.000 2.179 372 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 372 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 372 G C 0.289 175.016 174.900 -0.287 0.000 0.977 372 G CA 0.396 45.383 45.100 -0.188 0.000 0.641 372 G HN 0.525 nan 8.290 nan 0.000 0.533 373 M N -0.252 119.237 119.600 -0.185 0.000 2.163 373 M HA 0.660 5.140 4.480 0.000 0.000 0.305 373 M C 0.508 176.791 176.300 -0.029 0.000 1.166 373 M CA -0.708 54.524 55.300 -0.113 0.000 1.132 373 M CB -0.230 32.438 32.600 0.114 0.000 1.413 373 M HN -0.008 nan 8.290 nan 0.000 0.478 374 F N -0.221 119.947 119.950 0.362 0.000 2.470 374 F HA 0.431 4.958 4.527 0.000 0.000 0.329 374 F C -0.036 176.021 175.800 0.429 0.000 1.072 374 F CA -0.845 57.420 58.000 0.443 0.000 0.989 374 F CB 0.614 39.785 39.000 0.285 0.000 1.193 374 F HN 0.261 nan 8.300 nan 0.000 0.481 375 F N 1.770 121.988 119.950 0.447 0.000 2.443 375 F HA 0.457 4.984 4.527 0.000 0.000 0.353 375 F C 0.052 176.005 175.800 0.254 0.000 1.101 375 F CA -0.146 57.815 58.000 -0.065 0.000 1.226 375 F CB 0.505 39.355 39.000 -0.250 0.000 1.140 375 F HN 0.385 nan 8.300 nan 0.000 0.557 376 S N 2.552 118.075 115.700 -0.294 0.000 2.619 376 S HA 0.588 5.058 4.470 0.000 0.000 0.280 376 S C -0.432 174.099 174.600 -0.116 0.000 1.150 376 S CA -0.873 57.351 58.200 0.040 0.000 0.978 376 S CB 1.258 64.553 63.200 0.158 0.000 1.041 376 S HN 0.748 nan 8.310 nan 0.000 0.485 377 T N -0.803 113.813 114.554 0.103 0.000 2.937 377 T HA 0.481 4.831 4.350 0.000 0.000 0.283 377 T C 0.808 175.554 174.700 0.077 0.000 1.012 377 T CA -0.833 61.287 62.100 0.033 0.000 0.997 377 T CB 0.221 69.156 68.868 0.112 0.000 1.136 377 T HN 0.753 nan 8.240 nan 0.000 0.551 378 Y N 0.115 120.456 120.300 0.069 0.000 2.632 378 Y HA 0.173 4.723 4.550 0.000 0.000 0.301 378 Y C 0.967 176.892 175.900 0.042 0.000 1.172 378 Y CA 0.449 58.570 58.100 0.036 0.000 1.328 378 Y CB -0.616 37.859 38.460 0.023 0.000 1.016 378 Y HN 0.659 nan 8.280 nan 0.000 0.529 379 D N -0.221 120.135 120.400 -0.074 0.000 2.571 379 D HA 0.219 4.859 4.640 0.000 0.000 0.239 379 D C -0.280 175.995 176.300 -0.040 0.000 1.267 379 D CA -0.318 53.659 54.000 -0.038 0.000 0.823 379 D CB 0.134 40.859 40.800 -0.125 0.000 1.056 379 D HN 0.220 nan 8.370 nan 0.000 0.494 380 R N 1.189 121.681 120.500 -0.012 0.000 3.190 380 R HA 0.148 4.488 4.340 0.000 0.000 0.244 380 R C -1.972 174.317 176.300 -0.018 0.000 1.788 380 R CA -0.372 55.673 56.100 -0.092 0.000 1.160 380 R CB 0.200 30.378 30.300 -0.202 0.000 1.494 380 R HN -0.101 nan 8.270 nan 0.000 0.499 381 D N 1.299 121.681 120.400 -0.030 0.000 2.358 381 D HA 0.166 4.806 4.640 0.000 0.000 0.258 381 D C -0.266 176.045 176.300 0.019 0.000 1.223 381 D CA 0.384 54.390 54.000 0.010 0.000 0.886 381 D CB 0.740 41.532 40.800 -0.015 0.000 1.120 381 D HN 0.410 nan 8.370 nan 0.000 0.482 382 N N 3.034 121.794 118.700 0.101 0.000 2.301 382 N HA 0.067 4.807 4.740 0.000 0.000 0.247 382 N C -1.052 174.623 175.510 0.274 0.000 1.347 382 N CA -0.376 52.764 53.050 0.150 0.000 0.844 382 N CB 0.407 38.993 38.487 0.166 0.000 1.332 382 N HN 0.552 nan 8.380 nan 0.000 0.494 383 D N -1.174 119.370 120.400 0.241 0.000 2.383 383 D HA 0.256 4.896 4.640 0.000 0.000 0.248 383 D C 1.298 177.761 176.300 0.271 0.000 1.170 383 D CA -0.503 53.670 54.000 0.288 0.000 0.977 383 D CB 0.486 41.467 40.800 0.301 0.000 1.120 383 D HN -0.035 nan 8.370 nan 0.000 0.481 384 G N -0.768 108.184 108.800 0.254 0.000 3.374 384 G HA2 0.012 3.972 3.960 0.000 0.000 0.252 384 G HA3 0.012 3.972 3.960 0.000 0.000 0.252 384 G C -0.770 174.286 174.900 0.261 0.000 1.326 384 G CA -0.623 44.602 45.100 0.209 0.000 1.133 384 G HN 0.418 nan 8.290 nan 0.000 0.528 385 W N 1.793 123.128 121.300 0.058 0.000 2.227 385 W HA 0.526 5.186 4.660 0.000 0.000 0.308 385 W C -0.421 176.115 176.519 0.028 0.000 0.882 385 W CA -2.321 55.044 57.345 0.033 0.000 1.707 385 W CB -0.252 29.220 29.460 0.020 0.000 1.782 385 W HN -0.147 nan 8.180 nan 0.000 0.385 386 L N 5.381 126.742 121.223 0.230 0.000 2.565 386 L HA 0.191 4.531 4.340 0.000 0.000 0.275 386 L C 0.893 177.754 176.870 -0.015 0.000 1.137 386 L CA 0.869 55.755 54.840 0.076 0.000 0.915 386 L CB -0.080 42.031 42.059 0.086 0.000 1.232 386 L HN 0.229 nan 8.230 nan 0.000 0.473 387 T N 0.119 114.583 114.554 -0.150 0.000 2.648 387 T HA 0.380 4.730 4.350 0.000 0.000 0.304 387 T C 0.483 175.072 174.700 -0.185 0.000 1.312 387 T CA 0.250 62.220 62.100 -0.216 0.000 1.023 387 T CB 1.538 70.115 68.868 -0.486 0.000 1.612 387 T HN 0.526 nan 8.240 nan 0.000 0.487 388 S N -0.764 114.828 115.700 -0.180 0.000 2.663 388 S HA 0.281 4.751 4.470 0.000 0.000 0.247 388 S C 0.243 174.755 174.600 -0.145 0.000 1.074 388 S CA -0.132 57.988 58.200 -0.133 0.000 0.955 388 S CB -0.034 63.115 63.200 -0.084 0.000 0.901 388 S HN 0.695 nan 8.310 nan 0.000 0.505 389 D N 4.664 124.956 120.400 -0.180 0.000 2.412 389 D HA 0.134 4.774 4.640 0.000 0.000 0.257 389 D C -1.103 175.087 176.300 -0.183 0.000 1.217 389 D CA -1.085 52.820 54.000 -0.158 0.000 0.897 389 D CB 1.558 42.264 40.800 -0.157 0.000 1.132 389 D HN 0.160 nan 8.370 nan 0.000 0.493 390 P HA -0.131 nan 4.420 nan 0.000 0.216 390 P C 1.125 178.374 177.300 -0.085 0.000 1.153 390 P CA 0.811 63.854 63.100 -0.095 0.000 0.848 390 P CB 0.363 32.031 31.700 -0.053 0.000 0.787 391 R N 0.055 120.520 120.500 -0.058 0.000 2.189 391 R HA 0.034 4.374 4.340 0.000 0.000 0.218 391 R C 1.050 177.327 176.300 -0.039 0.000 1.074 391 R CA 0.680 56.768 56.100 -0.019 0.000 0.991 391 R CB -0.223 30.092 30.300 0.025 0.000 0.883 391 R HN 0.267 nan 8.270 nan 0.000 0.457 392 K N 1.913 122.234 120.400 -0.132 0.000 2.222 392 K HA 0.130 4.450 4.320 0.000 0.000 0.243 392 K C -0.384 175.897 176.600 -0.532 0.000 1.160 392 K CA 0.108 56.258 56.287 -0.228 0.000 1.090 392 K CB 0.658 32.972 32.500 -0.310 0.000 1.694 392 K HN 0.113 nan 8.250 nan 0.000 0.361 393 Q N -0.139 119.596 119.800 -0.108 0.000 2.451 393 Q HA 0.225 4.565 4.340 0.000 0.000 0.281 393 Q C 0.453 176.600 176.000 0.247 0.000 1.099 393 Q CA -0.856 54.959 55.803 0.020 0.000 0.806 393 Q CB 1.890 30.603 28.738 -0.041 0.000 1.419 393 Q HN 0.426 nan 8.270 nan 0.000 0.427 394 c N -0.113 118.617 118.600 0.215 0.000 2.432 394 c HA -0.135 4.435 4.570 0.000 0.000 0.277 394 c C 2.770 176.543 174.090 -0.529 0.000 1.249 394 c CA 1.447 57.673 56.329 -0.172 0.000 1.725 394 c CB -0.432 41.875 42.510 -0.338 0.000 2.028 394 c HN 0.961 nan 8.230 nan 0.000 0.477 395 S N 0.501 115.935 115.700 -0.444 0.000 2.343 395 S HA -0.191 4.279 4.470 0.000 0.000 0.219 395 S C 1.974 176.525 174.600 -0.082 0.000 1.033 395 S CA 1.914 59.967 58.200 -0.245 0.000 1.014 395 S CB -0.342 62.874 63.200 0.027 0.000 0.915 395 S HN 0.474 nan 8.310 nan 0.000 0.435 396 K N 1.347 121.714 120.400 -0.054 0.000 2.360 396 K HA -0.034 4.286 4.320 0.000 0.000 0.201 396 K C 1.750 178.104 176.600 -0.409 0.000 1.046 396 K CA 1.573 57.770 56.287 -0.150 0.000 0.940 396 K CB -0.248 32.178 32.500 -0.123 0.000 0.748 396 K HN 0.583 nan 8.250 nan 0.000 0.465 397 E N -0.943 119.067 120.200 -0.318 0.000 2.290 397 E HA -0.002 4.348 4.350 0.000 0.000 0.197 397 E C 0.175 176.738 176.600 -0.061 0.000 0.948 397 E CA 0.441 56.642 56.400 -0.330 0.000 0.895 397 E CB 0.329 29.967 29.700 -0.102 0.000 0.865 397 E HN 0.226 nan 8.360 nan 0.000 0.486 398 D N 0.160 120.529 120.400 -0.052 0.000 2.615 398 D HA 0.193 4.833 4.640 0.000 0.000 0.236 398 D C 0.745 177.106 176.300 0.102 0.000 1.233 398 D CA 0.464 54.493 54.000 0.049 0.000 0.829 398 D CB 0.866 41.691 40.800 0.043 0.000 1.024 398 D HN 0.254 nan 8.370 nan 0.000 0.490 399 G N 0.111 108.972 108.800 0.102 0.000 2.947 399 G HA2 -0.178 3.782 3.960 0.000 0.000 0.251 399 G HA3 -0.178 3.782 3.960 0.000 0.000 0.251 399 G C 0.621 175.642 174.900 0.203 0.000 1.481 399 G CA -0.253 44.932 45.100 0.142 0.000 1.006 399 G HN 0.546 nan 8.290 nan 0.000 0.561 400 G N 0.034 108.982 108.800 0.247 0.000 2.736 400 G HA2 0.715 4.675 3.960 0.000 0.000 0.229 400 G HA3 0.715 4.675 3.960 0.000 0.000 0.229 400 G C 0.626 175.593 174.900 0.113 0.000 1.380 400 G CA 0.427 45.703 45.100 0.294 0.000 1.040 400 G HN 1.732 nan 8.290 nan 0.000 0.568 401 G N -1.367 107.224 108.800 -0.348 0.000 2.415 401 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 401 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 401 G C -0.923 173.416 174.900 -0.936 0.000 1.209 401 G CA -0.315 44.181 45.100 -1.007 0.000 0.835 401 G HN 0.539 nan 8.290 nan 0.000 0.534 402 W N 2.223 122.434 121.300 -1.815 0.000 2.986 402 W HA 0.248 4.908 4.660 0.000 0.000 0.345 402 W C -1.358 174.398 176.519 -1.272 0.000 1.191 402 W CA -1.294 55.189 57.345 -1.437 0.000 1.170 402 W CB 0.962 29.644 29.460 -1.297 0.000 1.438 402 W HN 0.455 nan 8.180 nan 0.000 0.567 403 W N 4.612 125.146 121.300 -1.276 0.000 1.836 403 W HA 0.178 4.838 4.660 0.000 0.000 0.449 403 W C -0.876 175.491 176.519 -0.254 0.000 0.787 403 W CA -0.177 56.829 57.345 -0.565 0.000 1.729 403 W CB -0.836 28.340 29.460 -0.473 0.000 1.802 403 W HN 0.080 nan 8.180 nan 0.000 0.257 404 Y N 1.896 122.298 120.300 0.170 0.000 2.309 404 Y HA -0.013 4.537 4.550 0.000 0.000 0.327 404 Y C 1.174 177.187 175.900 0.188 0.000 1.172 404 Y CA 0.522 58.791 58.100 0.283 0.000 1.280 404 Y CB 0.474 39.068 38.460 0.223 0.000 1.234 404 Y HN 0.246 nan 8.280 nan 0.000 0.512 405 N N 1.449 120.317 118.700 0.280 0.000 2.129 405 N HA 0.100 4.840 4.740 0.000 0.000 0.245 405 N C 0.152 175.740 175.510 0.129 0.000 1.262 405 N CA -0.214 52.911 53.050 0.126 0.000 0.910 405 N CB 0.170 38.637 38.487 -0.034 0.000 1.215 405 N HN 0.570 nan 8.380 nan 0.000 0.366 406 R N -0.041 120.464 120.500 0.010 0.000 4.263 406 R HA 0.341 4.681 4.340 0.000 0.000 0.248 406 R C -0.405 175.780 176.300 -0.193 0.000 1.796 406 R CA 0.177 56.215 56.100 -0.104 0.000 1.518 406 R CB -1.187 29.014 30.300 -0.166 0.000 1.342 406 R HN 0.565 nan 8.270 nan 0.000 0.706 407 c N -1.788 116.815 118.600 0.004 0.000 0.543 407 c HA -0.179 4.391 4.570 0.000 0.000 0.033 407 c C -0.575 173.761 174.090 0.409 0.000 0.273 407 c CA 0.266 56.682 56.329 0.145 0.000 0.533 407 c CB -1.291 41.179 42.510 -0.067 0.000 3.212 407 c HN 0.821 nan 8.230 nan 0.000 1.114 408 H N 0.306 119.474 119.070 0.164 0.000 3.014 408 H HA 0.656 5.212 4.556 0.000 0.000 0.337 408 H C -0.246 175.147 175.328 0.108 0.000 1.320 408 H CA 0.116 56.321 56.048 0.262 0.000 1.128 408 H CB 1.316 31.405 29.762 0.544 0.000 1.862 408 H HN 1.315 nan 8.280 nan 0.000 0.536 409 A N 0.779 123.801 122.820 0.337 0.000 2.226 409 A HA 0.653 4.973 4.320 0.000 0.000 0.207 409 A C 0.392 178.025 177.584 0.082 0.000 1.293 409 A CA 0.583 52.658 52.037 0.064 0.000 0.968 409 A CB 0.302 19.290 19.000 -0.019 0.000 1.044 409 A HN 1.024 nan 8.150 nan 0.000 0.493 410 A N 0.190 123.179 122.820 0.282 0.000 2.381 410 A HA 0.653 4.973 4.320 0.000 0.000 0.299 410 A C -1.130 176.225 177.584 -0.381 0.000 1.049 410 A CA -0.471 51.460 52.037 -0.177 0.000 0.715 410 A CB 0.758 19.387 19.000 -0.618 0.000 1.222 410 A HN 0.086 nan 8.150 nan 0.000 0.428 411 N N 2.926 121.353 118.700 -0.455 0.000 2.752 411 N HA 0.382 5.122 4.740 0.000 0.000 0.260 411 N C -2.534 172.632 175.510 -0.573 0.000 1.562 411 N CA -1.770 50.786 53.050 -0.823 0.000 0.788 411 N CB 1.494 39.472 38.487 -0.849 0.000 1.192 411 N HN 0.184 nan 8.380 nan 0.000 0.503 412 P HA 0.023 nan 4.420 nan 0.000 0.218 412 P C 0.035 177.158 177.300 -0.294 0.000 1.149 412 P CA 0.964 63.840 63.100 -0.373 0.000 0.817 412 P CB 0.309 31.805 31.700 -0.341 0.000 0.785 413 N N -0.602 117.915 118.700 -0.305 0.000 2.378 413 N HA 0.126 4.866 4.740 0.000 0.000 0.243 413 N C 1.014 176.546 175.510 0.036 0.000 1.137 413 N CA 0.124 53.167 53.050 -0.012 0.000 0.862 413 N CB -0.337 38.312 38.487 0.270 0.000 1.116 413 N HN 0.067 nan 8.380 nan 0.000 0.499 414 G N 0.027 108.779 108.800 -0.081 0.000 2.514 414 G HA2 0.188 4.148 3.960 0.000 0.000 0.245 414 G HA3 0.188 4.148 3.960 0.000 0.000 0.245 414 G C 0.111 175.040 174.900 0.048 0.000 1.488 414 G CA -0.429 44.664 45.100 -0.011 0.000 1.063 414 G HN 0.135 nan 8.290 nan 0.000 0.557 415 R N -0.925 119.584 120.500 0.016 0.000 2.393 415 R HA 0.170 4.510 4.340 0.000 0.000 0.310 415 R C -1.389 174.835 176.300 -0.126 0.000 0.968 415 R CA -0.630 55.426 56.100 -0.074 0.000 0.867 415 R CB 1.768 31.926 30.300 -0.235 0.000 1.124 415 R HN 0.508 nan 8.270 nan 0.000 0.450 416 Y N 3.317 123.529 120.300 -0.147 0.000 2.573 416 Y HA 0.035 4.585 4.550 0.000 0.000 0.346 416 Y C -0.628 175.229 175.900 -0.071 0.000 1.198 416 Y CA -0.005 58.073 58.100 -0.037 0.000 1.627 416 Y CB -0.229 38.270 38.460 0.065 0.000 1.457 416 Y HN 0.407 nan 8.280 nan 0.000 0.483 417 Y N 4.406 124.574 120.300 -0.220 0.000 2.480 417 Y HA -0.041 4.509 4.550 0.000 0.000 0.341 417 Y C 0.419 176.161 175.900 -0.263 0.000 1.031 417 Y CA -0.405 57.556 58.100 -0.231 0.000 1.295 417 Y CB 0.200 38.380 38.460 -0.466 0.000 1.162 417 Y HN 0.570 nan 8.280 nan 0.000 0.523 418 W N 4.189 125.403 121.300 -0.143 0.000 2.181 418 W HA 0.320 4.980 4.660 0.000 0.000 0.335 418 W C 0.828 176.874 176.519 -0.789 0.000 1.310 418 W CA 1.161 58.299 57.345 -0.346 0.000 1.226 418 W CB 0.941 30.346 29.460 -0.093 0.000 1.155 418 W HN 0.825 nan 8.180 nan 0.000 0.565 419 G N 2.455 109.866 108.800 -2.316 0.000 2.284 419 G HA2 -0.228 3.732 3.960 0.000 0.000 0.247 419 G HA3 -0.228 3.732 3.960 0.000 0.000 0.247 419 G C 1.003 174.838 174.900 -1.776 0.000 1.012 419 G CA 0.910 44.994 45.100 -1.695 0.000 0.618 419 G HN 1.851 nan 8.290 nan 0.000 0.521 420 G N -0.355 107.468 108.800 -1.629 0.000 3.757 420 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 420 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 420 G C 0.421 174.871 174.900 -0.750 0.000 1.411 420 G CA 1.189 45.546 45.100 -1.238 0.000 0.896 420 G HN 1.808 nan 8.290 nan 0.000 0.581 421 Q N 1.747 121.239 119.800 -0.513 0.000 2.286 421 Q HA 0.566 4.906 4.340 0.000 0.000 0.267 421 Q C -0.366 175.626 176.000 -0.013 0.000 1.028 421 Q CA -0.037 55.696 55.803 -0.116 0.000 0.901 421 Q CB 0.120 28.846 28.738 -0.020 0.000 1.183 421 Q HN 1.013 nan 8.270 nan 0.000 0.392 422 Y N 0.022 120.234 120.300 -0.148 0.000 2.644 422 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 422 Y C -0.910 174.940 175.900 -0.084 0.000 1.119 422 Y CA -0.885 57.094 58.100 -0.202 0.000 1.060 422 Y CB 0.923 39.055 38.460 -0.547 0.000 1.294 422 Y HN 0.546 nan 8.280 nan 0.000 0.472 423 T N -1.920 112.540 114.554 -0.157 0.000 2.907 423 T HA 0.234 4.585 4.350 0.000 0.000 0.290 423 T C 0.527 174.990 174.700 -0.396 0.000 1.066 423 T CA -0.490 61.328 62.100 -0.470 0.000 1.012 423 T CB 1.118 69.698 68.868 -0.480 0.000 1.184 423 T HN 1.186 nan 8.240 nan 0.000 0.522 424 W N 1.720 122.594 121.300 -0.709 0.000 2.350 424 W HA -0.110 4.550 4.660 0.000 0.000 0.289 424 W C 0.268 176.754 176.519 -0.056 0.000 1.215 424 W CA 1.773 58.936 57.345 -0.303 0.000 1.236 424 W CB -1.287 27.938 29.460 -0.391 0.000 1.130 424 W HN 0.788 nan 8.180 nan 0.000 0.541 425 D N -0.113 119.507 120.400 -1.300 0.000 2.336 425 D HA -0.040 4.600 4.640 0.000 0.000 0.229 425 D C 1.824 177.871 176.300 -0.423 0.000 1.061 425 D CA 0.709 54.044 54.000 -1.109 0.000 0.875 425 D CB -0.492 39.463 40.800 -1.407 0.000 0.904 425 D HN 0.194 nan 8.370 nan 0.000 0.525 426 M N -0.011 119.468 119.600 -0.201 0.000 2.638 426 M HA 0.283 4.763 4.480 0.000 0.000 0.256 426 M C 0.836 177.258 176.300 0.202 0.000 1.282 426 M CA -0.090 55.222 55.300 0.021 0.000 1.155 426 M CB 0.495 33.146 32.600 0.085 0.000 1.345 426 M HN 0.033 nan 8.290 nan 0.000 0.523 427 A N 1.453 124.445 122.820 0.287 0.000 2.520 427 A HA 0.009 4.329 4.320 0.000 0.000 0.245 427 A C 1.141 178.890 177.584 0.276 0.000 1.072 427 A CA 0.176 52.467 52.037 0.424 0.000 0.761 427 A CB 0.119 19.448 19.000 0.548 0.000 1.004 427 A HN 0.432 nan 8.150 nan 0.000 0.499 428 K N 0.796 121.343 120.400 0.246 0.000 2.218 428 K HA -0.185 4.135 4.320 0.000 0.000 0.205 428 K C 0.517 177.038 176.600 -0.131 0.000 1.046 428 K CA 1.996 58.316 56.287 0.055 0.000 0.933 428 K CB -0.146 32.396 32.500 0.070 0.000 0.728 428 K HN 0.915 nan 8.250 nan 0.000 0.454 429 H N -2.354 116.823 119.070 0.180 0.000 2.916 429 H HA 0.153 4.709 4.556 0.000 0.000 0.262 429 H C 0.535 176.004 175.328 0.234 0.000 1.178 429 H CA 0.386 56.539 56.048 0.174 0.000 1.090 429 H CB 1.426 31.277 29.762 0.147 0.000 1.657 429 H HN 0.413 nan 8.280 nan 0.000 0.601 430 G N 2.684 111.716 108.800 0.386 0.000 2.176 430 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 430 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 430 G C 0.430 175.635 174.900 0.508 0.000 1.024 430 G CA 0.735 46.114 45.100 0.466 0.000 0.755 430 G HN 0.546 nan 8.290 nan 0.000 0.507 431 T N -2.085 112.765 114.554 0.493 0.000 2.907 431 T HA 0.564 4.914 4.350 0.000 0.000 0.292 431 T C -0.163 174.764 174.700 0.378 0.000 1.043 431 T CA -0.097 62.247 62.100 0.407 0.000 1.003 431 T CB 2.066 71.088 68.868 0.257 0.000 1.084 431 T HN 0.361 nan 8.240 nan 0.000 0.483 432 D N 1.857 122.260 120.400 0.005 0.000 2.489 432 D HA 0.049 4.689 4.640 0.000 0.000 0.237 432 D C 0.015 176.449 176.300 0.222 0.000 1.212 432 D CA -0.364 53.514 54.000 -0.203 0.000 1.058 432 D CB 0.115 40.399 40.800 -0.860 0.000 1.098 432 D HN 0.723 nan 8.370 nan 0.000 0.509 433 D N 0.668 121.277 120.400 0.349 0.000 2.342 433 D HA 0.121 4.761 4.640 0.000 0.000 0.221 433 D C 1.046 177.476 176.300 0.217 0.000 1.101 433 D CA -0.594 53.559 54.000 0.256 0.000 0.837 433 D CB -0.067 40.894 40.800 0.268 0.000 0.938 433 D HN 0.327 nan 8.370 nan 0.000 0.508 434 G N -0.170 108.760 108.800 0.216 0.000 2.535 434 G HA2 0.331 4.291 3.960 0.000 0.000 0.282 434 G HA3 0.331 4.291 3.960 0.000 0.000 0.282 434 G C -0.122 174.811 174.900 0.056 0.000 1.350 434 G CA -0.696 44.476 45.100 0.120 0.000 1.039 434 G HN 0.084 nan 8.290 nan 0.000 0.509 435 V N 1.055 120.990 119.914 0.034 0.000 2.229 435 V HA 0.171 4.291 4.120 0.000 0.000 0.245 435 V C 0.153 176.303 176.094 0.094 0.000 1.243 435 V CA -0.150 62.153 62.300 0.005 0.000 1.176 435 V CB -0.301 31.519 31.823 -0.004 0.000 1.323 435 V HN 0.331 nan 8.190 nan 0.000 0.499 436 V N 2.973 122.944 119.914 0.095 0.000 2.630 436 V HA 0.475 4.595 4.120 0.000 0.000 0.305 436 V C -0.285 175.980 176.094 0.284 0.000 1.046 436 V CA -0.735 61.690 62.300 0.208 0.000 0.934 436 V CB 2.465 34.418 31.823 0.217 0.000 1.003 436 V HN 0.871 nan 8.190 nan 0.000 0.451 437 W N 5.346 126.736 121.300 0.149 0.000 2.330 437 W HA 0.330 4.990 4.660 0.000 0.000 0.286 437 W C 0.440 177.065 176.519 0.178 0.000 1.019 437 W CA -0.672 56.774 57.345 0.169 0.000 1.485 437 W CB 1.521 31.108 29.460 0.210 0.000 1.457 437 W HN 0.658 nan 8.180 nan 0.000 0.359 438 M N 1.596 121.218 119.600 0.037 0.000 2.113 438 M HA -0.338 4.142 4.480 0.000 0.000 0.255 438 M C 1.759 178.097 176.300 0.063 0.000 1.073 438 M CA 2.075 57.377 55.300 0.004 0.000 1.091 438 M CB -0.526 32.013 32.600 -0.101 0.000 1.309 438 M HN 0.282 nan 8.290 nan 0.000 0.407 439 N N -1.066 117.643 118.700 0.015 0.000 2.405 439 N HA -0.222 4.518 4.740 0.000 0.000 0.189 439 N C 1.276 177.003 175.510 0.361 0.000 1.021 439 N CA 1.454 54.589 53.050 0.142 0.000 0.891 439 N CB -0.090 38.459 38.487 0.103 0.000 0.955 439 N HN 0.526 nan 8.380 nan 0.000 0.443 440 W N 0.996 122.452 121.300 0.259 0.000 2.922 440 W HA 0.200 4.860 4.660 0.000 0.000 0.260 440 W C 0.764 177.330 176.519 0.079 0.000 1.088 440 W CA 0.769 58.230 57.345 0.192 0.000 1.694 440 W CB 0.251 29.855 29.460 0.238 0.000 1.064 440 W HN -0.304 nan 8.180 nan 0.000 0.611 441 K N 0.512 120.853 120.400 -0.098 0.000 2.676 441 K HA 0.445 4.765 4.320 0.000 0.000 0.205 441 K C 0.270 176.796 176.600 -0.122 0.000 1.084 441 K CA 0.409 56.478 56.287 -0.363 0.000 1.057 441 K CB 0.993 33.008 32.500 -0.808 0.000 0.791 441 K HN 0.170 nan 8.250 nan 0.000 0.484 442 G N 1.655 110.440 108.800 -0.025 0.000 2.741 442 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 442 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 442 G C 0.430 175.298 174.900 -0.054 0.000 1.364 442 G CA 0.006 45.089 45.100 -0.028 0.000 0.866 442 G HN 0.252 nan 8.290 nan 0.000 0.555 443 S N -2.046 113.526 115.700 -0.213 0.000 2.524 443 S HA 0.196 4.666 4.470 0.000 0.000 0.215 443 S C 0.914 175.048 174.600 -0.776 0.000 0.986 443 S CA 0.885 58.812 58.200 -0.454 0.000 0.911 443 S CB 0.083 62.894 63.200 -0.649 0.000 0.805 443 S HN 0.739 nan 8.310 nan 0.000 0.501 444 W N 1.416 122.619 121.300 -0.161 0.000 2.937 444 W HA 0.539 5.199 4.660 0.000 0.000 0.435 444 W C -0.456 175.927 176.519 -0.227 0.000 0.912 444 W CA -1.006 56.024 57.345 -0.525 0.000 2.209 444 W CB 0.021 29.211 29.460 -0.449 0.000 1.144 444 W HN 0.257 nan 8.180 nan 0.000 0.762 445 Y N 0.785 121.119 120.300 0.056 0.000 2.332 445 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 445 Y C -0.367 175.688 175.900 0.259 0.000 1.054 445 Y CA -1.137 57.062 58.100 0.165 0.000 1.119 445 Y CB 1.548 40.024 38.460 0.026 0.000 1.168 445 Y HN -0.262 nan 8.280 nan 0.000 0.439 446 S N 7.122 122.833 115.700 0.018 0.000 2.429 446 S HA 0.512 4.982 4.470 0.000 0.000 0.302 446 S C -0.219 174.425 174.600 0.073 0.000 1.115 446 S CA -0.861 57.373 58.200 0.057 0.000 1.095 446 S CB 0.095 63.268 63.200 -0.046 0.000 0.987 446 S HN 0.623 nan 8.310 nan 0.000 0.474 447 M N 3.837 123.539 119.600 0.171 0.000 2.240 447 M HA 0.172 4.652 4.480 0.000 0.000 0.317 447 M C 1.582 177.800 176.300 -0.136 0.000 1.087 447 M CA 0.344 55.734 55.300 0.151 0.000 1.176 447 M CB -0.146 32.544 32.600 0.151 0.000 1.439 447 M HN 0.808 nan 8.290 nan 0.000 0.452 448 R N 0.967 121.142 120.500 -0.542 0.000 2.127 448 R HA 0.068 4.408 4.340 0.000 0.000 0.217 448 R C -0.179 175.902 176.300 -0.365 0.000 1.074 448 R CA 1.060 56.489 56.100 -1.118 0.000 0.991 448 R CB 0.589 29.820 30.300 -1.783 0.000 0.895 448 R HN 0.580 nan 8.270 nan 0.000 0.450 449 K N 0.414 120.678 120.400 -0.226 0.000 2.468 449 K HA 0.330 4.650 4.320 0.000 0.000 0.252 449 K C -1.577 174.969 176.600 -0.090 0.000 0.932 449 K CA -0.770 55.445 56.287 -0.121 0.000 0.794 449 K CB 2.378 34.786 32.500 -0.153 0.000 1.241 449 K HN -0.082 nan 8.250 nan 0.000 0.428 450 M N 1.503 121.051 119.600 -0.086 0.000 2.322 450 M HA 0.413 4.893 4.480 0.000 0.000 0.286 450 M C -1.859 174.366 176.300 -0.124 0.000 1.111 450 M CA -0.049 55.188 55.300 -0.104 0.000 0.941 450 M CB 2.234 34.791 32.600 -0.072 0.000 1.671 450 M HN 0.622 nan 8.290 nan 0.000 0.470 451 S N 4.228 119.839 115.700 -0.148 0.000 2.579 451 S HA 0.894 5.364 4.470 0.000 0.000 0.272 451 S C -1.154 173.354 174.600 -0.152 0.000 1.141 451 S CA -1.005 57.107 58.200 -0.147 0.000 0.843 451 S CB 1.711 64.812 63.200 -0.165 0.000 1.122 451 S HN 0.820 nan 8.310 nan 0.000 0.468 452 M N 1.772 121.299 119.600 -0.123 0.000 2.197 452 M HA 0.507 4.987 4.480 0.000 0.000 0.301 452 M C -1.082 175.139 176.300 -0.132 0.000 0.987 452 M CA -0.348 54.882 55.300 -0.117 0.000 0.921 452 M CB 2.331 34.933 32.600 0.003 0.000 1.569 452 M HN 0.669 nan 8.290 nan 0.000 0.431 453 K N 3.878 124.165 120.400 -0.187 0.000 2.385 453 K HA 0.854 5.174 4.320 0.000 0.000 0.248 453 K C -1.082 175.571 176.600 0.088 0.000 0.955 453 K CA -0.804 55.439 56.287 -0.074 0.000 0.816 453 K CB 2.954 35.300 32.500 -0.256 0.000 1.250 453 K HN 0.729 nan 8.250 nan 0.000 0.434 454 I N -1.895 118.884 120.570 0.348 0.000 2.828 454 I HA 0.679 4.849 4.170 0.000 0.000 0.302 454 I C -1.143 175.224 176.117 0.417 0.000 1.101 454 I CA -0.938 60.617 61.300 0.425 0.000 1.031 454 I CB 2.414 40.608 38.000 0.324 0.000 1.231 454 I HN 0.577 nan 8.210 nan 0.000 0.427 455 R N 4.220 124.862 120.500 0.237 0.000 2.643 455 R HA 0.559 4.899 4.340 0.000 0.000 0.269 455 R C -3.084 173.191 176.300 -0.042 0.000 1.037 455 R CA -1.498 54.528 56.100 -0.122 0.000 0.894 455 R CB 2.834 32.641 30.300 -0.822 0.000 1.238 455 R HN 0.401 nan 8.270 nan 0.000 0.459 456 P HA 0.017 nan 4.420 nan 0.000 0.268 456 P C -0.495 176.875 177.300 0.117 0.000 1.205 456 P CA -0.095 63.028 63.100 0.038 0.000 0.771 456 P CB 0.261 31.962 31.700 0.002 0.000 0.858 457 F N 2.671 122.644 119.950 0.037 0.000 2.050 457 F HA 0.090 4.617 4.527 0.000 0.000 0.251 457 F C 1.927 177.762 175.800 0.059 0.000 1.053 457 F CA -0.836 57.208 58.000 0.073 0.000 1.191 457 F CB -0.841 38.231 39.000 0.120 0.000 1.806 457 F HN 0.305 nan 8.300 nan 0.000 0.529 458 F N 1.286 121.253 119.950 0.028 0.000 2.063 458 F HA -0.148 4.379 4.527 0.000 0.000 0.298 458 F C -0.764 174.997 175.800 -0.064 0.000 1.109 458 F CA 1.233 59.152 58.000 -0.135 0.000 1.212 458 F CB -1.784 36.992 39.000 -0.373 0.000 0.973 458 F HN 0.252 nan 8.300 nan 0.000 0.480 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.169 63.100 0.115 0.000 0.800 459 P CB 0.000 31.751 31.700 0.085 0.000 0.726