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 1fzg_1_E DATA FIRST_RESID 164 DATA SEQUENCE NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI PVVSGKEcEE DATA SEQUENCE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ NRQDGSVDFG DATA SEQUENCE RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT RMGPTELLIE DATA SEQUENCE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL MDGASQLMGE DATA SEQUENCE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW YNRcHAANPN DATA SEQUENCE GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK IRPFFP 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 164 N HA 0.000 nan 4.740 nan 0.000 0.220 164 N C 0.000 175.509 175.510 -0.002 0.000 1.280 164 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 165 L N 2.454 123.676 121.223 -0.002 0.000 2.648 165 L HA 0.404 4.744 4.340 -0.000 0.000 0.238 165 L C 0.458 177.327 176.870 -0.002 0.000 1.316 165 L CA 0.162 55.000 54.840 -0.002 0.000 1.241 165 L CB 0.085 42.143 42.059 -0.002 0.000 1.499 165 L HN 0.154 nan 8.230 nan 0.000 0.411 166 R N -0.227 120.272 120.500 -0.002 0.000 2.613 166 R HA 0.141 4.481 4.340 -0.000 0.000 0.361 166 R C 1.242 177.540 176.300 -0.003 0.000 1.072 166 R CA 0.249 56.347 56.100 -0.002 0.000 1.089 166 R CB 0.092 30.390 30.300 -0.002 0.000 1.343 166 R HN 0.392 nan 8.270 nan 0.000 0.571 167 V N -1.463 118.449 119.914 -0.003 0.000 3.444 167 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 167 V C 1.382 177.474 176.094 -0.004 0.000 1.188 167 V CA 0.680 62.978 62.300 -0.004 0.000 1.168 167 V CB -0.621 31.200 31.823 -0.004 0.000 0.810 167 V HN 0.061 nan 8.190 nan 0.000 0.500 168 L N 0.692 121.914 121.223 -0.003 0.000 1.890 168 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 168 L C 2.678 179.546 176.870 -0.004 0.000 1.104 168 L CA 2.101 56.939 54.840 -0.003 0.000 0.792 168 L CB -1.014 41.044 42.059 -0.002 0.000 0.887 168 L HN 0.180 nan 8.230 nan 0.000 0.432 169 R N -0.243 120.255 120.500 -0.004 0.000 2.398 169 R HA -0.380 3.960 4.340 -0.000 0.000 0.233 169 R C 2.293 178.590 176.300 -0.005 0.000 1.022 169 R CA 2.642 58.740 56.100 -0.004 0.000 0.855 169 R CB -1.571 28.726 30.300 -0.004 0.000 0.962 169 R HN 0.678 nan 8.270 nan 0.000 0.416 170 S N 0.436 116.133 115.700 -0.005 0.000 2.425 170 S HA -0.300 4.170 4.470 -0.000 0.000 0.256 170 S C 1.795 176.391 174.600 -0.007 0.000 1.101 170 S CA 1.823 60.020 58.200 -0.006 0.000 1.188 170 S CB -0.522 62.674 63.200 -0.006 0.000 1.085 170 S HN 0.300 nan 8.310 nan 0.000 0.439 171 I N 2.205 122.771 120.570 -0.007 0.000 2.238 171 I HA -0.153 4.017 4.170 -0.000 0.000 0.195 171 I C 2.571 178.683 176.117 -0.008 0.000 0.987 171 I CA 1.638 62.934 61.300 -0.008 0.000 1.325 171 I CB -1.350 36.647 38.000 -0.006 0.000 1.059 171 I HN 0.387 nan 8.210 nan 0.000 0.391 172 L N 0.812 122.031 121.223 -0.007 0.000 2.113 172 L HA -0.296 4.044 4.340 -0.000 0.000 0.221 172 L C 2.540 179.405 176.870 -0.007 0.000 1.084 172 L CA 1.961 56.797 54.840 -0.007 0.000 0.787 172 L CB -1.456 40.600 42.059 -0.005 0.000 0.893 172 L HN 0.486 nan 8.230 nan 0.000 0.440 173 E N 0.072 120.268 120.200 -0.007 0.000 2.049 173 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 173 E C 1.794 178.388 176.600 -0.009 0.000 1.007 173 E CA 1.495 57.891 56.400 -0.007 0.000 0.809 173 E CB -0.606 29.090 29.700 -0.007 0.000 0.749 173 E HN 0.584 nan 8.360 nan 0.000 0.450 174 N N 1.085 119.779 118.700 -0.010 0.000 2.020 174 N HA -0.198 4.542 4.740 -0.000 0.000 0.200 174 N C 2.055 177.558 175.510 -0.012 0.000 1.054 174 N CA 1.692 54.735 53.050 -0.011 0.000 0.874 174 N CB -0.559 37.921 38.487 -0.012 0.000 1.075 174 N HN 0.050 nan 8.380 nan 0.000 0.446 175 L N 0.331 121.546 121.223 -0.012 0.000 2.040 175 L HA -0.334 4.006 4.340 -0.000 0.000 0.228 175 L C 2.581 179.443 176.870 -0.012 0.000 1.092 175 L CA 1.701 56.533 54.840 -0.013 0.000 0.805 175 L CB -0.592 41.461 42.059 -0.011 0.000 0.905 175 L HN 0.336 nan 8.230 nan 0.000 0.443 176 R N -0.102 120.392 120.500 -0.011 0.000 2.096 176 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 176 R C 2.619 178.912 176.300 -0.011 0.000 1.127 176 R CA 1.832 57.925 56.100 -0.010 0.000 0.968 176 R CB -0.113 30.182 30.300 -0.009 0.000 0.861 176 R HN 0.560 nan 8.270 nan 0.000 0.440 177 S N 0.459 116.152 115.700 -0.012 0.000 2.335 177 S HA -0.097 4.373 4.470 -0.000 0.000 0.217 177 S C 1.800 176.391 174.600 -0.014 0.000 1.032 177 S CA 0.641 58.834 58.200 -0.012 0.000 0.985 177 S CB -0.129 63.064 63.200 -0.012 0.000 0.896 177 S HN 0.120 nan 8.310 nan 0.000 0.445 178 K N 1.697 122.088 120.400 -0.015 0.000 2.049 178 K HA -0.148 4.172 4.320 -0.000 0.000 0.219 178 K C 2.084 178.674 176.600 -0.018 0.000 1.056 178 K CA 2.013 58.290 56.287 -0.017 0.000 0.946 178 K CB -1.421 31.068 32.500 -0.018 0.000 0.723 178 K HN 0.586 nan 8.250 nan 0.000 0.453 179 I N 1.532 122.092 120.570 -0.017 0.000 2.087 179 I HA -0.381 3.789 4.170 -0.000 0.000 0.240 179 I C 2.513 178.619 176.117 -0.018 0.000 1.054 179 I CA 1.535 62.825 61.300 -0.017 0.000 1.311 179 I CB -0.462 37.529 38.000 -0.015 0.000 1.024 179 I HN 0.224 nan 8.210 nan 0.000 0.402 180 Q N 0.608 120.398 119.800 -0.017 0.000 2.156 180 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 180 Q C 2.071 178.059 176.000 -0.020 0.000 0.995 180 Q CA 1.901 57.693 55.803 -0.018 0.000 0.877 180 Q CB -0.637 28.091 28.738 -0.016 0.000 0.920 180 Q HN 0.398 nan 8.270 nan 0.000 0.416 181 K N 0.979 121.367 120.400 -0.020 0.000 2.103 181 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 181 K C 2.077 178.662 176.600 -0.024 0.000 1.052 181 K CA 0.860 57.134 56.287 -0.021 0.000 0.945 181 K CB -0.551 31.937 32.500 -0.019 0.000 0.722 181 K HN 0.207 nan 8.250 nan 0.000 0.443 182 L N 1.330 122.538 121.223 -0.023 0.000 2.013 182 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 182 L C 2.441 179.294 176.870 -0.028 0.000 1.073 182 L CA 2.253 57.078 54.840 -0.025 0.000 0.753 182 L CB -0.798 41.247 42.059 -0.023 0.000 0.890 182 L HN 0.435 nan 8.230 nan 0.000 0.432 183 E N -0.876 119.308 120.200 -0.027 0.000 2.160 183 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 183 E C 2.198 178.775 176.600 -0.037 0.000 0.991 183 E CA 1.498 57.880 56.400 -0.030 0.000 0.810 183 E CB -0.313 29.371 29.700 -0.026 0.000 0.742 183 E HN 0.295 nan 8.360 nan 0.000 0.466 184 S N 0.744 116.422 115.700 -0.037 0.000 2.357 184 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 184 S C 1.560 176.126 174.600 -0.056 0.000 1.031 184 S CA 1.306 59.479 58.200 -0.044 0.000 0.982 184 S CB -0.245 62.934 63.200 -0.035 0.000 0.853 184 S HN 0.208 nan 8.310 nan 0.000 0.458 185 D N 0.908 121.281 120.400 -0.045 0.000 2.117 185 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 185 D C 2.063 178.328 176.300 -0.058 0.000 0.987 185 D CA 1.068 55.040 54.000 -0.046 0.000 0.829 185 D CB -0.581 40.201 40.800 -0.030 0.000 0.961 185 D HN 0.287 nan 8.370 nan 0.000 0.460 186 V N 0.621 120.505 119.914 -0.050 0.000 2.407 186 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 186 V C 2.582 178.633 176.094 -0.071 0.000 1.055 186 V CA 1.807 64.078 62.300 -0.048 0.000 1.049 186 V CB -0.574 31.227 31.823 -0.037 0.000 0.662 186 V HN 0.192 nan 8.190 nan 0.000 0.455 187 S N 0.020 115.673 115.700 -0.079 0.000 2.348 187 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 187 S C 2.160 176.663 174.600 -0.162 0.000 1.033 187 S CA 1.705 59.846 58.200 -0.097 0.000 1.010 187 S CB -0.359 62.795 63.200 -0.078 0.000 0.891 187 S HN 0.609 nan 8.310 nan 0.000 0.442 188 A N 0.705 123.405 122.820 -0.201 0.000 1.902 188 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 188 A C 2.138 179.384 177.584 -0.564 0.000 1.181 188 A CA 2.023 53.821 52.037 -0.398 0.000 0.623 188 A CB -1.043 17.761 19.000 -0.327 0.000 0.818 188 A HN 0.604 nan 8.150 nan 0.000 0.443 189 Q N -0.932 118.713 119.800 -0.258 0.000 2.124 189 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 189 Q C 1.937 177.876 176.000 -0.102 0.000 0.977 189 Q CA 2.168 57.908 55.803 -0.106 0.000 0.850 189 Q CB -0.443 28.299 28.738 0.006 0.000 0.901 189 Q HN 0.572 nan 8.270 nan 0.000 0.429 190 M N -0.021 119.512 119.600 -0.112 0.000 2.065 190 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 190 M C 1.797 178.046 176.300 -0.085 0.000 1.069 190 M CA 1.935 57.191 55.300 -0.074 0.000 1.110 190 M CB -0.303 32.256 32.600 -0.068 0.000 1.328 190 M HN 0.185 nan 8.290 nan 0.000 0.405 191 E N -0.825 119.276 120.200 -0.165 0.000 2.085 191 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 191 E C 1.711 178.285 176.600 -0.043 0.000 0.994 191 E CA 1.828 58.145 56.400 -0.138 0.000 0.801 191 E CB -0.404 29.166 29.700 -0.216 0.000 0.743 191 E HN 0.639 nan 8.360 nan 0.000 0.453 192 Y N -0.863 119.432 120.300 -0.009 0.000 2.352 192 Y HA -0.125 4.425 4.550 0.000 0.000 0.292 192 Y C 2.323 178.219 175.900 -0.007 0.000 1.136 192 Y CA 0.396 58.491 58.100 -0.009 0.000 1.227 192 Y CB -0.843 37.611 38.460 -0.011 0.000 0.991 192 Y HN 0.145 nan 8.280 nan 0.000 0.545 193 C N -0.042 119.338 119.300 0.133 0.000 2.546 193 C HA 0.001 4.461 4.460 -0.000 0.000 0.275 193 C C 2.347 177.368 174.990 0.052 0.000 1.393 193 C CA 0.082 59.148 59.018 0.080 0.000 1.703 193 C CB -1.570 26.200 27.740 0.050 0.000 1.710 193 C HN 0.439 nan 8.230 nan 0.000 0.581 194 R N -0.102 120.430 120.500 0.053 0.000 2.236 194 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 194 R C 0.972 177.293 176.300 0.035 0.000 1.036 194 R CA 0.729 56.850 56.100 0.034 0.000 1.001 194 R CB 0.000 30.317 30.300 0.027 0.000 0.896 194 R HN 0.376 nan 8.270 nan 0.000 0.464 195 T N 1.196 115.779 114.554 0.048 0.000 2.876 195 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 195 T C -2.602 172.117 174.700 0.032 0.000 1.014 195 T CA -2.265 59.856 62.100 0.035 0.000 0.986 195 T CB 1.765 70.656 68.868 0.037 0.000 1.021 195 T HN -0.086 nan 8.240 nan 0.000 0.458 196 P HA 0.431 nan 4.420 nan 0.000 0.281 196 P C -0.115 177.189 177.300 0.007 0.000 1.264 196 P CA -0.549 62.560 63.100 0.016 0.000 0.824 196 P CB 0.411 32.119 31.700 0.013 0.000 1.092 197 C N -0.178 119.125 119.300 0.004 0.000 2.595 197 C HA 0.777 5.237 4.460 -0.000 0.000 0.384 197 C C 0.700 175.688 174.990 -0.003 0.000 1.289 197 C CA -0.140 58.875 59.018 -0.005 0.000 2.372 197 C CB -0.291 27.445 27.740 -0.007 0.000 2.593 197 C HN 0.774 nan 8.230 nan 0.000 0.639 198 T N -0.724 113.826 114.554 -0.008 0.000 2.900 198 T HA 0.761 5.111 4.350 -0.000 0.000 0.303 198 T C -0.605 174.089 174.700 -0.011 0.000 1.142 198 T CA -0.209 61.887 62.100 -0.007 0.000 1.007 198 T CB 1.125 69.989 68.868 -0.007 0.000 1.156 198 T HN 2.120 nan 8.240 nan 0.000 0.490 199 V N -1.578 118.330 119.914 -0.010 0.000 3.130 199 V HA 0.938 5.058 4.120 -0.000 0.000 0.310 199 V C -0.611 175.476 176.094 -0.011 0.000 1.158 199 V CA -0.956 61.336 62.300 -0.013 0.000 1.029 199 V CB 1.947 33.764 31.823 -0.011 0.000 1.057 199 V HN 1.010 nan 8.190 nan 0.000 0.436 200 S N 0.814 116.506 115.700 -0.013 0.000 2.539 200 S HA 0.408 4.878 4.470 -0.000 0.000 0.235 200 S C -0.593 174.005 174.600 -0.004 0.000 1.326 200 S CA -0.343 57.852 58.200 -0.008 0.000 1.183 200 S CB 0.623 63.818 63.200 -0.009 0.000 1.073 200 S HN 0.907 nan 8.310 nan 0.000 0.480 201 c N 4.169 122.769 118.600 -0.001 0.000 2.135 201 c HA 0.367 4.937 4.570 -0.000 0.000 0.345 201 c C 0.704 174.797 174.090 0.005 0.000 1.067 201 c CA -1.487 54.846 56.329 0.007 0.000 1.517 201 c CB -1.605 40.907 42.510 0.002 0.000 1.923 201 c HN 0.670 nan 8.230 nan 0.000 0.466 202 N N 2.398 121.109 118.700 0.018 0.000 2.483 202 N HA 0.246 4.986 4.740 -0.000 0.000 0.264 202 N C -0.169 175.331 175.510 -0.018 0.000 1.197 202 N CA 0.289 53.344 53.050 0.008 0.000 0.927 202 N CB 0.718 39.223 38.487 0.029 0.000 1.065 202 N HN 0.561 nan 8.380 nan 0.000 0.461 203 I N 3.450 123.998 120.570 -0.037 0.000 2.428 203 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 203 I C -1.682 174.377 176.117 -0.098 0.000 1.019 203 I CA -1.795 59.462 61.300 -0.071 0.000 1.351 203 I CB 0.731 38.703 38.000 -0.048 0.000 1.412 203 I HN 0.265 nan 8.210 nan 0.000 0.513 204 P HA 0.031 nan 4.420 nan 0.000 0.268 204 P C 0.832 178.088 177.300 -0.074 0.000 1.205 204 P CA -0.261 62.729 63.100 -0.184 0.000 0.771 204 P CB 0.706 32.172 31.700 -0.390 0.000 0.858 205 V N 2.705 122.587 119.914 -0.053 0.000 2.295 205 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 205 V C 1.422 177.518 176.094 0.003 0.000 1.049 205 V CA 1.241 63.526 62.300 -0.025 0.000 1.024 205 V CB -0.309 31.498 31.823 -0.026 0.000 0.648 205 V HN 0.429 nan 8.190 nan 0.000 0.447 206 V N 0.587 120.520 119.914 0.032 0.000 2.655 206 V HA 0.377 4.497 4.120 -0.000 0.000 0.300 206 V C 0.166 176.311 176.094 0.084 0.000 1.044 206 V CA 0.991 63.321 62.300 0.050 0.000 1.095 206 V CB 1.296 33.152 31.823 0.055 0.000 0.952 206 V HN 0.514 nan 8.190 nan 0.000 0.485 207 S N 3.706 119.419 115.700 0.022 0.000 2.685 207 S HA 0.989 5.459 4.470 -0.000 0.000 0.282 207 S C -0.399 174.169 174.600 -0.054 0.000 1.159 207 S CA 0.122 58.323 58.200 0.001 0.000 0.833 207 S CB 1.817 65.014 63.200 -0.006 0.000 1.151 207 S HN 1.605 nan 8.310 nan 0.000 0.485 208 G N 0.808 109.559 108.800 -0.083 0.000 2.428 208 G HA2 0.336 4.296 3.960 -0.000 0.000 0.304 208 G HA3 0.336 4.296 3.960 -0.000 0.000 0.304 208 G C -0.795 174.041 174.900 -0.107 0.000 1.303 208 G CA -0.499 44.544 45.100 -0.095 0.000 0.825 208 G HN 0.654 nan 8.290 nan 0.000 0.484 209 K N -0.284 120.057 120.400 -0.098 0.000 2.243 209 K HA 0.292 4.612 4.320 -0.000 0.000 0.201 209 K C 0.343 176.882 176.600 -0.103 0.000 1.051 209 K CA 1.394 57.625 56.287 -0.094 0.000 0.970 209 K CB 0.098 32.559 32.500 -0.065 0.000 0.755 209 K HN 0.571 nan 8.250 nan 0.000 0.465 210 E N -1.670 118.465 120.200 -0.107 0.000 2.447 210 E HA 0.220 4.570 4.350 -0.000 0.000 0.279 210 E C -0.092 176.428 176.600 -0.134 0.000 1.053 210 E CA -0.852 55.491 56.400 -0.094 0.000 0.840 210 E CB -0.023 29.651 29.700 -0.043 0.000 1.409 210 E HN -0.096 nan 8.360 nan 0.000 0.461 211 c N -0.011 118.513 118.600 -0.127 0.000 2.409 211 c HA -0.086 4.484 4.570 -0.000 0.000 0.284 211 c C 2.184 176.148 174.090 -0.211 0.000 1.354 211 c CA 1.376 57.583 56.329 -0.203 0.000 1.787 211 c CB -1.054 41.378 42.510 -0.131 0.000 1.900 211 c HN 0.931 nan 8.230 nan 0.000 0.520 212 E N 1.719 121.813 120.200 -0.177 0.000 2.107 212 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 212 E C 1.978 178.478 176.600 -0.168 0.000 0.982 212 E CA 1.438 57.724 56.400 -0.189 0.000 0.809 212 E CB -0.497 29.089 29.700 -0.190 0.000 0.756 212 E HN 0.622 nan 8.360 nan 0.000 0.459 213 E N -0.119 119.991 120.200 -0.151 0.000 2.150 213 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 213 E C 2.005 178.512 176.600 -0.155 0.000 0.985 213 E CA 1.097 57.416 56.400 -0.135 0.000 0.814 213 E CB -0.070 29.560 29.700 -0.116 0.000 0.752 213 E HN 0.432 nan 8.360 nan 0.000 0.466 214 I N 0.723 121.166 120.570 -0.212 0.000 2.252 214 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 214 I C 2.537 178.518 176.117 -0.227 0.000 1.102 214 I CA 0.738 61.880 61.300 -0.265 0.000 1.385 214 I CB -0.121 37.585 38.000 -0.489 0.000 1.064 214 I HN 0.170 nan 8.210 nan 0.000 0.414 215 I N 0.719 121.159 120.570 -0.217 0.000 2.394 215 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 215 I C 2.604 178.650 176.117 -0.118 0.000 1.136 215 I CA 1.215 62.422 61.300 -0.156 0.000 1.425 215 I CB -0.126 37.789 38.000 -0.141 0.000 1.079 215 I HN 0.115 nan 8.210 nan 0.000 0.425 216 R N 0.403 120.831 120.500 -0.120 0.000 2.189 216 R HA -0.123 4.217 4.340 -0.000 0.000 0.223 216 R C 1.533 177.785 176.300 -0.079 0.000 1.092 216 R CA 0.896 56.940 56.100 -0.094 0.000 0.989 216 R CB -0.070 30.171 30.300 -0.097 0.000 0.876 216 R HN 0.278 nan 8.270 nan 0.000 0.457 217 K N -0.781 119.567 120.400 -0.085 0.000 2.410 217 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 217 K C 0.532 177.098 176.600 -0.056 0.000 1.023 217 K CA 0.422 56.668 56.287 -0.068 0.000 1.149 217 K CB 1.079 33.535 32.500 -0.074 0.000 0.859 217 K HN 0.333 nan 8.250 nan 0.000 0.514 218 G N 0.557 109.322 108.800 -0.058 0.000 2.176 218 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 218 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 218 G C 0.353 175.235 174.900 -0.030 0.000 0.986 218 G CA -0.259 44.817 45.100 -0.041 0.000 0.643 218 G HN 0.416 nan 8.290 nan 0.000 0.522 219 G N 0.403 109.177 108.800 -0.043 0.000 2.716 219 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 219 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 219 G C 0.662 175.559 174.900 -0.006 0.000 0.811 219 G CA 0.434 45.540 45.100 0.010 0.000 1.758 219 G HN 0.555 nan 8.290 nan 0.000 0.512 220 E N 0.923 121.128 120.200 0.009 0.000 2.481 220 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 220 E C 1.439 178.061 176.600 0.037 0.000 1.047 220 E CA 0.481 56.886 56.400 0.008 0.000 0.867 220 E CB 0.263 29.965 29.700 0.004 0.000 0.858 220 E HN 0.557 nan 8.360 nan 0.000 0.513 221 T N -1.719 112.878 114.554 0.073 0.000 2.895 221 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 221 T C 0.146 174.922 174.700 0.127 0.000 1.014 221 T CA -0.987 61.159 62.100 0.076 0.000 1.037 221 T CB 1.864 70.739 68.868 0.011 0.000 1.006 221 T HN -0.245 nan 8.240 nan 0.000 0.468 222 S N 3.108 118.873 115.700 0.110 0.000 2.465 222 S HA 0.413 4.883 4.470 -0.000 0.000 0.280 222 S C 0.079 174.656 174.600 -0.038 0.000 1.232 222 S CA -0.557 57.681 58.200 0.064 0.000 1.066 222 S CB -0.498 62.822 63.200 0.199 0.000 0.929 222 S HN 0.882 nan 8.310 nan 0.000 0.494 223 E N 1.893 121.891 120.200 -0.337 0.000 2.331 223 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 223 E C -1.111 175.223 176.600 -0.443 0.000 1.224 223 E CA -1.048 55.184 56.400 -0.280 0.000 0.898 223 E CB 0.576 30.238 29.700 -0.063 0.000 1.591 223 E HN 0.419 nan 8.360 nan 0.000 0.463 224 M N 1.488 120.963 119.600 -0.209 0.000 2.217 224 M HA 0.344 4.824 4.480 -0.000 0.000 0.354 224 M C -1.746 174.359 176.300 -0.325 0.000 1.225 224 M CA 0.039 55.265 55.300 -0.123 0.000 1.137 224 M CB 0.063 32.662 32.600 -0.002 0.000 1.576 224 M HN 0.625 nan 8.290 nan 0.000 0.461 225 Y N 3.128 123.377 120.300 -0.084 0.000 2.634 225 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 225 Y C -0.902 174.950 175.900 -0.080 0.000 1.058 225 Y CA -0.889 57.159 58.100 -0.086 0.000 1.081 225 Y CB 1.499 39.896 38.460 -0.105 0.000 1.295 225 Y HN 0.555 nan 8.280 nan 0.000 0.487 226 L N 3.385 124.661 121.223 0.089 0.000 2.295 226 L HA 0.567 4.907 4.340 -0.000 0.000 0.285 226 L C -0.491 176.329 176.870 -0.084 0.000 1.035 226 L CA -0.621 54.207 54.840 -0.020 0.000 0.806 226 L CB 0.742 42.784 42.059 -0.028 0.000 1.214 226 L HN 0.498 nan 8.230 nan 0.000 0.426 227 I N 0.790 121.206 120.570 -0.257 0.000 2.740 227 I HA 0.631 4.801 4.170 -0.000 0.000 0.303 227 I C -0.824 175.051 176.117 -0.403 0.000 1.044 227 I CA -0.810 60.307 61.300 -0.305 0.000 1.064 227 I CB 2.067 39.882 38.000 -0.309 0.000 1.249 227 I HN 0.674 nan 8.210 nan 0.000 0.433 228 Q N 4.996 124.652 119.800 -0.240 0.000 2.771 228 Q HA 0.446 4.786 4.340 -0.000 0.000 0.247 228 Q C -2.347 173.589 176.000 -0.107 0.000 0.986 228 Q CA -1.636 54.064 55.803 -0.172 0.000 0.713 228 Q CB 1.806 30.486 28.738 -0.096 0.000 1.241 228 Q HN 0.492 nan 8.270 nan 0.000 0.488 229 P HA -0.015 nan 4.420 nan 0.000 0.228 229 P C -0.695 176.604 177.300 -0.002 0.000 1.151 229 P CA 1.049 64.135 63.100 -0.024 0.000 0.770 229 P CB 0.289 32.015 31.700 0.043 0.000 0.786 230 D N -3.769 116.632 120.400 0.002 0.000 2.747 230 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 230 D C 0.531 176.838 176.300 0.012 0.000 1.230 230 D CA -0.342 53.665 54.000 0.011 0.000 0.774 230 D CB 0.418 41.236 40.800 0.030 0.000 1.667 230 D HN -0.448 nan 8.370 nan 0.000 0.499 231 S N 0.394 116.098 115.700 0.006 0.000 2.419 231 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 231 S C 1.901 176.511 174.600 0.016 0.000 1.019 231 S CA 1.714 59.918 58.200 0.006 0.000 0.982 231 S CB -0.152 63.049 63.200 0.002 0.000 0.789 231 S HN 0.611 nan 8.310 nan 0.000 0.490 232 S N 1.916 117.630 115.700 0.023 0.000 2.354 232 S HA -0.105 4.365 4.470 -0.000 0.000 0.219 232 S C 1.125 175.748 174.600 0.037 0.000 1.035 232 S CA 1.024 59.241 58.200 0.029 0.000 1.037 232 S CB -1.432 61.787 63.200 0.032 0.000 0.956 232 S HN 0.383 nan 8.310 nan 0.000 0.428 233 V N 1.768 121.713 119.914 0.052 0.000 2.872 233 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 233 V C 0.330 176.467 176.094 0.072 0.000 1.072 233 V CA -0.934 61.411 62.300 0.075 0.000 1.148 233 V CB -0.191 31.705 31.823 0.121 0.000 0.954 233 V HN 0.602 nan 8.190 nan 0.000 0.490 234 K N 4.393 124.846 120.400 0.088 0.000 2.270 234 K HA 0.363 4.683 4.320 -0.000 0.000 0.276 234 K C -2.436 174.225 176.600 0.101 0.000 1.023 234 K CA -1.495 54.838 56.287 0.077 0.000 0.955 234 K CB 0.691 33.236 32.500 0.075 0.000 0.975 234 K HN 0.599 nan 8.250 nan 0.000 0.471 235 P HA -0.012 nan 4.420 nan 0.000 0.266 235 P C -1.464 175.864 177.300 0.046 0.000 1.195 235 P CA 0.261 63.336 63.100 -0.042 0.000 0.768 235 P CB 0.072 31.738 31.700 -0.058 0.000 0.838 236 Y N -0.727 119.573 120.300 0.000 0.000 2.609 236 Y HA 0.668 5.218 4.550 -0.000 0.000 0.342 236 Y C -0.245 175.651 175.900 -0.006 0.000 1.058 236 Y CA -1.848 56.247 58.100 -0.008 0.000 1.055 236 Y CB 1.081 39.534 38.460 -0.011 0.000 1.292 236 Y HN 0.120 nan 8.280 nan 0.000 0.476 237 R N 1.252 121.883 120.500 0.219 0.000 2.490 237 R HA 0.733 5.073 4.340 -0.000 0.000 0.278 237 R C -1.357 175.024 176.300 0.135 0.000 1.069 237 R CA -0.769 55.393 56.100 0.103 0.000 1.080 237 R CB 1.606 31.926 30.300 0.033 0.000 1.030 237 R HN 0.666 nan 8.270 nan 0.000 0.491 238 V N 2.589 122.561 119.914 0.096 0.000 3.178 238 V HA 0.195 4.315 4.120 -0.000 0.000 0.302 238 V C -1.751 174.460 176.094 0.195 0.000 1.262 238 V CA -0.857 61.535 62.300 0.154 0.000 1.030 238 V CB 2.178 34.127 31.823 0.209 0.000 1.074 238 V HN 0.690 nan 8.190 nan 0.000 0.438 239 Y N 3.337 123.762 120.300 0.209 0.000 2.336 239 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 239 Y C 0.128 176.183 175.900 0.260 0.000 1.046 239 Y CA -0.114 58.131 58.100 0.242 0.000 1.198 239 Y CB 0.869 39.500 38.460 0.284 0.000 1.182 239 Y HN 0.683 nan 8.280 nan 0.000 0.502 240 c N 6.064 124.567 118.600 -0.162 0.000 2.295 240 c HA 0.227 4.797 4.570 -0.000 0.000 0.331 240 c C -0.255 173.808 174.090 -0.045 0.000 1.280 240 c CA -0.905 55.401 56.329 -0.038 0.000 1.746 240 c CB 0.113 42.534 42.510 -0.148 0.000 2.328 240 c HN 0.739 nan 8.230 nan 0.000 0.521 241 D N 3.708 124.226 120.400 0.196 0.000 2.396 241 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 241 D C 0.465 176.896 176.300 0.219 0.000 1.121 241 D CA -0.325 53.833 54.000 0.265 0.000 0.853 241 D CB 0.751 41.736 40.800 0.309 0.000 1.043 241 D HN 0.357 nan 8.370 nan 0.000 0.500 242 M N 2.822 122.506 119.600 0.141 0.000 2.371 242 M HA 0.161 4.641 4.480 -0.000 0.000 0.246 242 M C 0.543 176.912 176.300 0.116 0.000 1.103 242 M CA 0.122 55.477 55.300 0.092 0.000 1.010 242 M CB -0.706 31.916 32.600 0.036 0.000 1.457 242 M HN 0.330 nan 8.290 nan 0.000 0.486 243 N N 0.106 118.894 118.700 0.146 0.000 2.513 243 N HA 0.022 4.762 4.740 -0.000 0.000 0.196 243 N C 0.110 175.702 175.510 0.135 0.000 1.041 243 N CA 0.351 53.471 53.050 0.116 0.000 0.916 243 N CB -0.026 38.518 38.487 0.096 0.000 1.172 243 N HN 0.115 nan 8.380 nan 0.000 0.444 244 T N 2.265 116.905 114.554 0.144 0.000 2.933 244 T HA -0.052 4.298 4.350 -0.000 0.000 0.306 244 T C 0.092 174.947 174.700 0.259 0.000 1.045 244 T CA 0.351 62.516 62.100 0.108 0.000 1.143 244 T CB 0.303 69.147 68.868 -0.038 0.000 1.003 244 T HN 0.232 nan 8.240 nan 0.000 0.540 245 E N 2.472 122.788 120.200 0.193 0.000 2.365 245 E HA -0.321 4.029 4.350 -0.000 0.000 0.237 245 E C 0.247 177.021 176.600 0.289 0.000 1.238 245 E CA 0.604 57.174 56.400 0.285 0.000 0.718 245 E CB -1.303 28.672 29.700 0.457 0.000 1.218 245 E HN 0.857 nan 8.360 nan 0.000 0.387 246 N N -2.826 115.979 118.700 0.175 0.000 2.952 246 N HA -0.189 4.551 4.740 -0.000 0.000 0.245 246 N C 0.665 176.208 175.510 0.055 0.000 1.029 246 N CA 1.468 54.570 53.050 0.088 0.000 0.870 246 N CB -1.689 36.820 38.487 0.037 0.000 1.121 246 N HN 0.751 nan 8.380 nan 0.000 0.559 247 G N -0.550 108.344 108.800 0.157 0.000 2.726 247 G HA2 0.187 4.147 3.960 -0.000 0.000 0.261 247 G HA3 0.187 4.147 3.960 -0.000 0.000 0.261 247 G C 0.919 175.707 174.900 -0.187 0.000 1.352 247 G CA 1.426 46.582 45.100 0.094 0.000 0.906 247 G HN 1.506 nan 8.290 nan 0.000 0.566 248 G N -2.736 105.965 108.800 -0.165 0.000 2.143 248 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 248 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 248 G C 0.356 175.091 174.900 -0.275 0.000 0.981 248 G CA 0.962 45.907 45.100 -0.259 0.000 0.665 248 G HN 1.432 nan 8.290 nan 0.000 0.528 249 W N 0.985 122.281 121.300 -0.007 0.000 2.322 249 W HA 0.568 5.228 4.660 -0.000 0.000 0.307 249 W C 0.641 177.180 176.519 0.033 0.000 1.220 249 W CA -0.402 56.953 57.345 0.017 0.000 1.210 249 W CB 0.998 30.471 29.460 0.021 0.000 1.223 249 W HN 0.023 nan 8.180 nan 0.000 0.511 250 T N 3.469 118.182 114.554 0.266 0.000 2.749 250 T HA 0.240 4.590 4.350 -0.000 0.000 0.295 250 T C 0.048 174.896 174.700 0.247 0.000 0.936 250 T CA -0.609 61.617 62.100 0.211 0.000 1.060 250 T CB 0.499 69.465 68.868 0.162 0.000 0.904 250 T HN 0.070 nan 8.240 nan 0.000 0.500 251 V N 5.563 125.651 119.914 0.291 0.000 2.555 251 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 251 V C 0.954 177.103 176.094 0.092 0.000 1.044 251 V CA -0.121 62.301 62.300 0.204 0.000 1.026 251 V CB 0.803 32.795 31.823 0.280 0.000 0.981 251 V HN 0.831 nan 8.190 nan 0.000 0.480 252 I N 2.251 122.776 120.570 -0.075 0.000 3.616 252 I HA 0.202 4.372 4.170 -0.000 0.000 0.296 252 I C 0.705 176.573 176.117 -0.414 0.000 1.226 252 I CA 1.016 62.197 61.300 -0.198 0.000 1.394 252 I CB 0.475 38.429 38.000 -0.078 0.000 1.171 252 I HN 0.656 nan 8.210 nan 0.000 0.442 253 Q N 1.395 121.019 119.800 -0.293 0.000 2.377 253 Q HA 0.329 4.669 4.340 -0.000 0.000 0.279 253 Q C -1.895 173.986 176.000 -0.199 0.000 1.049 253 Q CA -0.351 55.365 55.803 -0.145 0.000 0.825 253 Q CB 3.064 32.001 28.738 0.331 0.000 1.401 253 Q HN 0.226 nan 8.270 nan 0.000 0.404 254 N N 1.415 120.030 118.700 -0.142 0.000 2.493 254 N HA 0.400 5.140 4.740 -0.000 0.000 0.279 254 N C -1.936 173.543 175.510 -0.052 0.000 1.082 254 N CA -0.364 52.616 53.050 -0.118 0.000 0.963 254 N CB 1.198 39.593 38.487 -0.154 0.000 1.627 254 N HN 0.435 nan 8.380 nan 0.000 0.499 255 R N 2.274 122.716 120.500 -0.097 0.000 2.534 255 R HA 0.415 4.755 4.340 -0.000 0.000 0.301 255 R C -0.157 176.100 176.300 -0.072 0.000 0.961 255 R CA -0.418 55.615 56.100 -0.111 0.000 0.871 255 R CB 1.421 31.657 30.300 -0.107 0.000 1.170 255 R HN 0.895 nan 8.270 nan 0.000 0.446 256 Q N -0.068 119.653 119.800 -0.132 0.000 1.719 256 Q HA 0.052 4.392 4.340 -0.000 0.000 0.171 256 Q C -0.646 175.232 176.000 -0.204 0.000 0.727 256 Q CA 0.171 55.902 55.803 -0.120 0.000 0.786 256 Q CB 0.598 29.272 28.738 -0.107 0.000 1.209 256 Q HN 0.522 nan 8.270 nan 0.000 0.383 257 D N -1.107 119.023 120.400 -0.450 0.000 2.489 257 D HA 0.178 4.818 4.640 -0.000 0.000 0.343 257 D C 1.088 177.075 176.300 -0.522 0.000 1.295 257 D CA 0.640 54.450 54.000 -0.317 0.000 0.908 257 D CB 0.065 40.829 40.800 -0.061 0.000 1.382 257 D HN 0.342 nan 8.370 nan 0.000 0.468 258 G N 0.603 108.818 108.800 -0.975 0.000 2.176 258 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.253 258 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.253 258 G C 1.210 176.058 174.900 -0.087 0.000 0.979 258 G CA 0.831 45.638 45.100 -0.488 0.000 0.641 258 G HN 0.855 nan 8.290 nan 0.000 0.530 259 S N -1.481 114.184 115.700 -0.058 0.000 2.515 259 S HA 0.427 4.897 4.470 -0.000 0.000 0.231 259 S C 0.753 175.404 174.600 0.086 0.000 0.987 259 S CA 0.959 59.174 58.200 0.025 0.000 0.936 259 S CB 0.665 63.878 63.200 0.023 0.000 0.766 259 S HN 1.003 nan 8.310 nan 0.000 0.528 260 V N 2.066 122.080 119.914 0.167 0.000 2.709 260 V HA 0.402 4.522 4.120 -0.000 0.000 0.308 260 V C -1.047 175.238 176.094 0.319 0.000 1.062 260 V CA -1.061 61.374 62.300 0.225 0.000 0.901 260 V CB 1.921 33.909 31.823 0.276 0.000 1.003 260 V HN 0.227 nan 8.190 nan 0.000 0.425 261 D N 2.634 123.122 120.400 0.147 0.000 2.317 261 D HA 0.260 4.900 4.640 -0.000 0.000 0.252 261 D C 0.144 176.469 176.300 0.041 0.000 1.174 261 D CA 0.068 54.153 54.000 0.141 0.000 0.866 261 D CB 0.865 41.673 40.800 0.012 0.000 1.127 261 D HN 0.330 nan 8.370 nan 0.000 0.467 262 F N 1.624 121.625 119.950 0.085 0.000 2.727 262 F HA 0.286 4.813 4.527 -0.000 0.000 0.302 262 F C 2.097 177.964 175.800 0.111 0.000 1.097 262 F CA -0.235 57.853 58.000 0.146 0.000 1.330 262 F CB 0.459 39.621 39.000 0.271 0.000 1.084 262 F HN 0.514 nan 8.300 nan 0.000 0.578 263 G N 1.621 110.534 108.800 0.188 0.000 3.401 263 G HA2 0.221 4.181 3.960 -0.000 0.000 0.251 263 G HA3 0.221 4.181 3.960 -0.000 0.000 0.251 263 G C 0.481 175.545 174.900 0.273 0.000 0.960 263 G CA -0.352 44.891 45.100 0.239 0.000 1.900 263 G HN 0.138 nan 8.290 nan 0.000 0.645 264 R N -0.160 120.451 120.500 0.184 0.000 2.797 264 R HA 0.491 4.831 4.340 -0.000 0.000 0.251 264 R C 0.111 176.504 176.300 0.154 0.000 1.107 264 R CA -0.833 55.290 56.100 0.038 0.000 1.084 264 R CB 1.639 31.591 30.300 -0.579 0.000 1.205 264 R HN 0.150 nan 8.270 nan 0.000 0.515 265 K N 0.283 120.657 120.400 -0.044 0.000 2.155 265 K HA 0.020 4.340 4.320 -0.000 0.000 0.237 265 K C 0.919 177.630 176.600 0.185 0.000 1.040 265 K CA -0.534 55.683 56.287 -0.117 0.000 0.912 265 K CB 0.491 32.898 32.500 -0.155 0.000 1.137 265 K HN 0.532 nan 8.250 nan 0.000 0.498 266 W N 1.614 122.939 121.300 0.042 0.000 2.318 266 W HA -0.295 4.365 4.660 -0.000 0.000 0.313 266 W C 1.112 177.745 176.519 0.190 0.000 1.221 266 W CA 2.277 59.727 57.345 0.174 0.000 1.266 266 W CB -0.249 29.274 29.460 0.106 0.000 1.150 266 W HN 0.745 nan 8.180 nan 0.000 0.496 267 D N -0.422 120.148 120.400 0.283 0.000 2.103 267 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 267 D C -0.745 175.596 176.300 0.067 0.000 0.997 267 D CA 2.757 56.862 54.000 0.176 0.000 0.833 267 D CB -1.195 39.712 40.800 0.179 0.000 0.961 267 D HN 0.035 nan 8.370 nan 0.000 0.447 268 P HA -0.153 nan 4.420 nan 0.000 0.216 268 P C 0.697 178.073 177.300 0.126 0.000 1.150 268 P CA 1.118 64.234 63.100 0.026 0.000 0.837 268 P CB -0.086 31.506 31.700 -0.180 0.000 0.786 269 Y N -0.051 120.279 120.300 0.051 0.000 2.373 269 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 269 Y C 2.493 178.316 175.900 -0.128 0.000 1.129 269 Y CA 1.298 59.409 58.100 0.019 0.000 1.226 269 Y CB -0.436 37.909 38.460 -0.193 0.000 1.000 269 Y HN -0.070 nan 8.280 nan 0.000 0.549 270 K N -0.318 120.007 120.400 -0.126 0.000 2.044 270 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 270 K C 1.843 178.403 176.600 -0.067 0.000 1.049 270 K CA 1.182 57.361 56.287 -0.180 0.000 0.945 270 K CB 0.058 32.508 32.500 -0.084 0.000 0.724 270 K HN 0.123 nan 8.250 nan 0.000 0.440 271 Q N 0.025 119.825 119.800 0.001 0.000 2.187 271 Q HA 0.102 4.442 4.340 -0.000 0.000 0.199 271 Q C 0.491 176.472 176.000 -0.031 0.000 0.957 271 Q CA 1.181 56.980 55.803 -0.007 0.000 0.857 271 Q CB 0.392 29.146 28.738 0.026 0.000 0.929 271 Q HN 0.533 nan 8.270 nan 0.000 0.453 272 G N 1.039 109.866 108.800 0.044 0.000 2.906 272 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 272 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 272 G C -0.856 174.064 174.900 0.033 0.000 1.170 272 G CA -0.432 44.645 45.100 -0.039 0.000 0.775 272 G HN 0.188 nan 8.290 nan 0.000 0.630 273 F N 0.021 119.963 119.950 -0.013 0.000 2.662 273 F HA 0.970 5.497 4.527 0.000 0.000 0.312 273 F C 0.742 176.517 175.800 -0.043 0.000 1.113 273 F CA -0.400 57.546 58.000 -0.090 0.000 0.951 273 F CB 1.355 40.228 39.000 -0.212 0.000 1.344 273 F HN 2.392 nan 8.300 nan 0.000 0.462 274 G N 1.261 110.145 108.800 0.140 0.000 2.466 274 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.316 274 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.316 274 G C -2.081 172.853 174.900 0.056 0.000 1.270 274 G CA -0.947 44.220 45.100 0.111 0.000 0.982 274 G HN 0.937 nan 8.290 nan 0.000 0.506 275 N N 0.295 119.037 118.700 0.071 0.000 2.446 275 N HA 0.404 5.143 4.740 -0.000 0.000 0.265 275 N C 1.295 176.762 175.510 -0.072 0.000 0.975 275 N CA -0.212 52.839 53.050 0.000 0.000 0.928 275 N CB 2.002 40.508 38.487 0.032 0.000 1.160 275 N HN 0.372 nan 8.380 nan 0.000 0.495 276 V N 1.008 120.758 119.914 -0.273 0.000 2.427 276 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 276 V C 0.937 176.967 176.094 -0.106 0.000 1.051 276 V CA 1.578 63.546 62.300 -0.554 0.000 1.048 276 V CB -0.339 31.176 31.823 -0.513 0.000 0.666 276 V HN 0.820 nan 8.190 nan 0.000 0.456 277 A N -1.030 121.779 122.820 -0.019 0.000 2.610 277 A HA 0.721 5.040 4.320 -0.000 0.000 0.291 277 A C -0.398 177.205 177.584 0.031 0.000 1.086 277 A CA 0.189 52.268 52.037 0.070 0.000 0.677 277 A CB 1.644 20.747 19.000 0.170 0.000 1.278 277 A HN 0.253 nan 8.150 nan 0.000 0.414 278 T N -1.338 113.234 114.554 0.031 0.000 2.883 278 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 278 T C -0.550 174.138 174.700 -0.019 0.000 1.158 278 T CA -0.887 61.213 62.100 -0.000 0.000 1.007 278 T CB 0.916 69.777 68.868 -0.011 0.000 1.186 278 T HN 0.596 nan 8.240 nan 0.000 0.499 279 N N 1.427 120.100 118.700 -0.044 0.000 2.454 279 N HA 0.301 5.041 4.740 -0.000 0.000 0.260 279 N C -0.152 175.294 175.510 -0.108 0.000 1.218 279 N CA 0.118 53.114 53.050 -0.090 0.000 0.904 279 N CB 0.398 38.838 38.487 -0.078 0.000 1.065 279 N HN 0.661 nan 8.380 nan 0.000 0.462 280 T N 1.201 115.644 114.554 -0.185 0.000 2.851 280 T HA 0.030 4.380 4.350 -0.000 0.000 0.298 280 T C 0.839 175.460 174.700 -0.133 0.000 0.977 280 T CA -0.731 61.272 62.100 -0.162 0.000 1.126 280 T CB 0.725 69.429 68.868 -0.274 0.000 0.916 280 T HN 0.619 nan 8.240 nan 0.000 0.529 281 D N 4.421 124.773 120.400 -0.081 0.000 2.070 281 D HA -0.340 4.300 4.640 -0.000 0.000 0.578 281 D C 2.012 178.271 176.300 -0.068 0.000 0.816 281 D CA 2.236 56.200 54.000 -0.060 0.000 1.627 281 D CB -1.238 39.539 40.800 -0.039 0.000 0.753 281 D HN 0.636 nan 8.370 nan 0.000 0.354 282 G N 0.271 109.032 108.800 -0.066 0.000 2.547 282 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 282 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 282 G C 0.380 175.230 174.900 -0.083 0.000 1.254 282 G CA 0.708 45.774 45.100 -0.058 0.000 0.817 282 G HN 0.477 nan 8.290 nan 0.000 0.551 283 K N 0.873 121.199 120.400 -0.124 0.000 2.585 283 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 283 K C 0.792 177.294 176.600 -0.163 0.000 1.013 283 K CA 1.124 57.303 56.287 -0.180 0.000 1.063 283 K CB 0.234 32.441 32.500 -0.488 0.000 0.784 283 K HN 0.594 nan 8.250 nan 0.000 0.472 284 N N 1.192 119.872 118.700 -0.034 0.000 2.320 284 N HA 0.067 4.807 4.740 -0.000 0.000 0.237 284 N C -1.038 174.536 175.510 0.108 0.000 1.129 284 N CA -0.254 52.814 53.050 0.030 0.000 0.854 284 N CB -0.157 38.368 38.487 0.063 0.000 1.083 284 N HN 0.527 nan 8.380 nan 0.000 0.504 285 Y N -3.012 117.272 120.300 -0.028 0.000 2.615 285 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 285 Y C -1.086 174.801 175.900 -0.021 0.000 1.089 285 Y CA -2.039 56.035 58.100 -0.042 0.000 1.049 285 Y CB 0.673 39.092 38.460 -0.068 0.000 1.296 285 Y HN -0.086 nan 8.280 nan 0.000 0.470 286 c N 2.347 120.984 118.600 0.063 0.000 2.200 286 c HA 0.579 5.149 4.570 -0.000 0.000 0.328 286 c C 1.349 175.535 174.090 0.161 0.000 1.148 286 c CA 0.132 56.478 56.329 0.029 0.000 1.624 286 c CB -0.330 42.209 42.510 0.048 0.000 2.167 286 c HN 1.136 nan 8.230 nan 0.000 0.484 287 G N 2.498 111.360 108.800 0.103 0.000 3.126 287 G HA2 0.267 4.227 3.960 -0.000 0.000 0.224 287 G HA3 0.267 4.227 3.960 -0.000 0.000 0.224 287 G C 0.254 175.352 174.900 0.329 0.000 1.142 287 G CA 0.107 45.376 45.100 0.282 0.000 0.759 287 G HN 0.643 nan 8.290 nan 0.000 0.550 288 L N 1.901 123.232 121.223 0.179 0.000 2.322 288 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 288 L C -2.273 174.529 176.870 -0.114 0.000 1.014 288 L CA -2.185 52.668 54.840 0.021 0.000 0.815 288 L CB 2.651 44.699 42.059 -0.018 0.000 1.247 288 L HN -0.099 nan 8.230 nan 0.000 0.421 289 P HA 0.199 nan 4.420 nan 0.000 0.276 289 P C -0.314 176.914 177.300 -0.120 0.000 1.244 289 P CA -0.161 62.649 63.100 -0.483 0.000 0.801 289 P CB 1.378 32.640 31.700 -0.730 0.000 1.006 290 G N 0.461 109.282 108.800 0.036 0.000 2.671 290 G HA2 0.307 4.267 3.960 -0.000 0.000 0.275 290 G HA3 0.307 4.267 3.960 -0.000 0.000 0.275 290 G C -0.840 174.159 174.900 0.166 0.000 1.368 290 G CA -0.624 44.520 45.100 0.073 0.000 1.044 290 G HN 0.443 nan 8.290 nan 0.000 0.543 291 E N -0.204 120.101 120.200 0.176 0.000 2.259 291 E HA 0.454 4.804 4.350 -0.000 0.000 0.281 291 E C -1.263 175.581 176.600 0.405 0.000 1.027 291 E CA -0.031 56.531 56.400 0.270 0.000 0.838 291 E CB 1.295 31.166 29.700 0.285 0.000 1.066 291 E HN 0.477 nan 8.360 nan 0.000 0.401 292 Y N 0.294 120.729 120.300 0.224 0.000 2.689 292 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 292 Y C -1.931 174.004 175.900 0.058 0.000 1.208 292 Y CA -1.465 56.652 58.100 0.029 0.000 1.055 292 Y CB 1.076 39.513 38.460 -0.040 0.000 1.304 292 Y HN 0.579 nan 8.280 nan 0.000 0.455 293 W N 5.261 126.305 121.300 -0.427 0.000 2.475 293 W HA 0.371 5.031 4.660 -0.000 0.000 0.320 293 W C -0.430 175.964 176.519 -0.207 0.000 1.022 293 W CA -1.008 56.055 57.345 -0.471 0.000 1.240 293 W CB 2.198 31.086 29.460 -0.952 0.000 1.328 293 W HN 0.885 nan 8.180 nan 0.000 0.439 294 L N 5.304 126.282 121.223 -0.408 0.000 2.079 294 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 294 L C 0.882 177.483 176.870 -0.449 0.000 1.081 294 L CA 2.692 57.372 54.840 -0.267 0.000 0.752 294 L CB -0.618 41.318 42.059 -0.204 0.000 0.896 294 L HN 0.669 nan 8.230 nan 0.000 0.433 295 G N -1.422 106.935 108.800 -0.738 0.000 3.162 295 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.599 295 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.599 295 G C 0.091 174.749 174.900 -0.403 0.000 1.335 295 G CA -0.041 44.855 45.100 -0.340 0.000 1.091 295 G HN 0.277 nan 8.290 nan 0.000 0.570 296 N N 0.744 119.211 118.700 -0.388 0.000 2.137 296 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 296 N C 1.468 176.707 175.510 -0.452 0.000 1.017 296 N CA 1.465 54.099 53.050 -0.693 0.000 0.859 296 N CB 0.032 37.473 38.487 -1.744 0.000 1.002 296 N HN 0.569 nan 8.380 nan 0.000 0.428 297 D N 1.108 121.356 120.400 -0.253 0.000 2.104 297 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 297 D C 1.778 178.035 176.300 -0.072 0.000 0.994 297 D CA 1.225 55.210 54.000 -0.025 0.000 0.830 297 D CB -0.110 40.702 40.800 0.020 0.000 0.959 297 D HN 0.260 nan 8.370 nan 0.000 0.452 298 K N 0.184 120.479 120.400 -0.174 0.000 2.057 298 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 298 K C 2.317 178.862 176.600 -0.092 0.000 1.049 298 K CA 0.639 56.826 56.287 -0.166 0.000 0.931 298 K CB -0.075 32.196 32.500 -0.382 0.000 0.714 298 K HN 0.168 nan 8.250 nan 0.000 0.440 299 I N 0.474 120.951 120.570 -0.156 0.000 2.179 299 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 299 I C 2.592 178.679 176.117 -0.050 0.000 1.088 299 I CA 0.967 62.209 61.300 -0.096 0.000 1.357 299 I CB -0.368 37.538 38.000 -0.156 0.000 1.051 299 I HN 0.167 nan 8.210 nan 0.000 0.409 300 S N 0.204 115.886 115.700 -0.030 0.000 2.359 300 S HA -0.299 4.171 4.470 -0.000 0.000 0.222 300 S C 2.117 176.722 174.600 0.009 0.000 1.038 300 S CA 1.798 60.010 58.200 0.020 0.000 1.051 300 S CB -0.308 62.975 63.200 0.138 0.000 0.944 300 S HN 0.408 nan 8.310 nan 0.000 0.433 301 Q N 0.438 120.255 119.800 0.029 0.000 2.124 301 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 301 Q C 2.177 178.197 176.000 0.035 0.000 0.977 301 Q CA 1.466 57.293 55.803 0.039 0.000 0.850 301 Q CB -0.432 28.339 28.738 0.056 0.000 0.901 301 Q HN 0.629 nan 8.270 nan 0.000 0.429 302 L N 0.213 121.459 121.223 0.039 0.000 2.156 302 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 302 L C 2.515 179.401 176.870 0.026 0.000 1.095 302 L CA 1.623 56.495 54.840 0.053 0.000 0.770 302 L CB -0.535 41.576 42.059 0.086 0.000 0.914 302 L HN 0.269 nan 8.230 nan 0.000 0.439 303 T N -3.382 111.158 114.554 -0.023 0.000 3.023 303 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 303 T C 1.862 176.529 174.700 -0.055 0.000 1.093 303 T CA 0.446 62.499 62.100 -0.078 0.000 1.129 303 T CB -0.155 68.531 68.868 -0.303 0.000 0.899 303 T HN 0.242 nan 8.240 nan 0.000 0.491 304 R N -0.006 120.476 120.500 -0.030 0.000 2.310 304 R HA 0.382 4.722 4.340 -0.000 0.000 0.202 304 R C 2.055 178.358 176.300 0.005 0.000 0.933 304 R CA 0.040 56.132 56.100 -0.012 0.000 1.054 304 R CB -0.229 30.069 30.300 -0.003 0.000 0.985 304 R HN 0.421 nan 8.270 nan 0.000 0.489 305 M N -0.221 119.386 119.600 0.012 0.000 2.374 305 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 305 M C 0.854 177.163 176.300 0.016 0.000 1.067 305 M CA 0.927 56.235 55.300 0.014 0.000 1.103 305 M CB 0.263 32.873 32.600 0.015 0.000 1.402 305 M HN 0.261 nan 8.290 nan 0.000 0.444 306 G N -0.670 108.145 108.800 0.025 0.000 2.320 306 G HA2 0.234 4.194 3.960 -0.000 0.000 0.297 306 G HA3 0.234 4.194 3.960 -0.000 0.000 0.297 306 G C -3.241 171.696 174.900 0.063 0.000 1.344 306 G CA -1.219 43.905 45.100 0.039 0.000 0.851 306 G HN -0.168 nan 8.290 nan 0.000 0.567 307 P HA 0.369 nan 4.420 nan 0.000 0.264 307 P C -0.396 177.013 177.300 0.182 0.000 1.193 307 P CA 0.517 63.694 63.100 0.128 0.000 0.763 307 P CB 0.881 32.713 31.700 0.221 0.000 0.810 308 T N 2.246 116.894 114.554 0.156 0.000 2.881 308 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 308 T C -0.275 174.588 174.700 0.272 0.000 1.000 308 T CA -0.842 61.393 62.100 0.225 0.000 0.978 308 T CB 1.141 70.130 68.868 0.201 0.000 0.997 308 T HN 0.398 nan 8.240 nan 0.000 0.443 309 E N 2.218 122.630 120.200 0.353 0.000 2.280 309 E HA 0.682 5.032 4.350 -0.000 0.000 0.264 309 E C -1.031 175.812 176.600 0.405 0.000 1.064 309 E CA -1.038 55.602 56.400 0.400 0.000 0.900 309 E CB 1.190 31.257 29.700 0.612 0.000 1.123 309 E HN 0.292 nan 8.360 nan 0.000 0.418 310 L N 2.211 123.600 121.223 0.277 0.000 2.381 310 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 310 L C -1.843 174.941 176.870 -0.143 0.000 0.988 310 L CA -0.914 53.934 54.840 0.012 0.000 0.824 310 L CB 1.730 43.593 42.059 -0.327 0.000 1.263 310 L HN 0.647 nan 8.230 nan 0.000 0.410 311 L N 6.397 127.419 121.223 -0.335 0.000 2.333 311 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 311 L C -1.250 175.377 176.870 -0.405 0.000 1.004 311 L CA -0.107 54.357 54.840 -0.627 0.000 0.820 311 L CB 1.408 42.741 42.059 -1.210 0.000 1.247 311 L HN 0.548 nan 8.230 nan 0.000 0.416 312 I N 4.523 124.907 120.570 -0.311 0.000 2.418 312 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 312 I C -0.536 175.353 176.117 -0.379 0.000 1.008 312 I CA -0.508 60.631 61.300 -0.269 0.000 1.104 312 I CB 1.795 39.697 38.000 -0.164 0.000 1.264 312 I HN 0.612 nan 8.210 nan 0.000 0.438 313 E N 7.553 127.542 120.200 -0.352 0.000 2.256 313 E HA 0.734 5.084 4.350 -0.000 0.000 0.267 313 E C -0.893 175.512 176.600 -0.324 0.000 0.892 313 E CA -0.837 55.347 56.400 -0.359 0.000 0.775 313 E CB 2.818 32.335 29.700 -0.305 0.000 1.207 313 E HN 0.538 nan 8.360 nan 0.000 0.420 314 M N 0.077 119.468 119.600 -0.348 0.000 2.569 314 M HA 0.603 5.082 4.480 -0.000 0.000 0.279 314 M C -1.563 174.633 176.300 -0.174 0.000 1.253 314 M CA -0.788 54.370 55.300 -0.237 0.000 0.867 314 M CB 2.719 35.173 32.600 -0.243 0.000 1.727 314 M HN 0.412 nan 8.290 nan 0.000 0.467 315 E N 1.770 121.960 120.200 -0.017 0.000 2.308 315 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 315 E C -1.860 174.829 176.600 0.149 0.000 0.890 315 E CA -0.558 55.873 56.400 0.053 0.000 0.754 315 E CB 2.317 31.976 29.700 -0.068 0.000 1.207 315 E HN 0.829 nan 8.360 nan 0.000 0.426 316 D N 1.694 122.268 120.400 0.291 0.000 2.466 316 D HA 0.086 4.726 4.640 -0.000 0.000 0.262 316 D C 0.148 176.523 176.300 0.125 0.000 1.177 316 D CA -0.504 53.663 54.000 0.277 0.000 1.035 316 D CB 0.237 41.103 40.800 0.109 0.000 1.105 316 D HN 0.501 nan 8.370 nan 0.000 0.551 317 W N -0.550 120.848 121.300 0.163 0.000 3.468 317 W HA 0.213 4.873 4.660 -0.000 0.000 0.327 317 W C 1.515 178.053 176.519 0.032 0.000 1.259 317 W CA -0.181 57.174 57.345 0.015 0.000 1.706 317 W CB -0.047 29.350 29.460 -0.106 0.000 1.007 317 W HN 0.390 nan 8.180 nan 0.000 0.764 318 K N -0.340 120.170 120.400 0.182 0.000 2.553 318 K HA 0.222 4.542 4.320 -0.000 0.000 0.205 318 K C 1.371 178.019 176.600 0.079 0.000 1.168 318 K CA 0.759 57.120 56.287 0.122 0.000 1.043 318 K CB 0.404 32.969 32.500 0.109 0.000 0.967 318 K HN 0.060 nan 8.250 nan 0.000 0.585 319 G N 1.489 110.326 108.800 0.062 0.000 2.179 319 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 319 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 319 G C -0.357 174.586 174.900 0.072 0.000 0.977 319 G CA 0.416 45.538 45.100 0.038 0.000 0.641 319 G HN 0.467 nan 8.290 nan 0.000 0.533 320 D N 0.770 121.254 120.400 0.140 0.000 2.339 320 D HA 0.489 5.128 4.640 -0.000 0.000 0.245 320 D C 0.616 177.049 176.300 0.222 0.000 1.115 320 D CA 0.650 54.766 54.000 0.193 0.000 0.917 320 D CB 1.171 42.132 40.800 0.268 0.000 1.192 320 D HN 0.669 nan 8.370 nan 0.000 0.428 321 K N -0.782 119.644 120.400 0.043 0.000 2.464 321 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 321 K C -1.126 175.221 176.600 -0.421 0.000 0.933 321 K CA -0.826 55.360 56.287 -0.169 0.000 0.801 321 K CB 1.935 34.364 32.500 -0.118 0.000 1.271 321 K HN 0.254 nan 8.250 nan 0.000 0.430 322 V N -1.224 118.265 119.914 -0.710 0.000 3.141 322 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 322 V C -1.246 174.505 176.094 -0.572 0.000 1.157 322 V CA -1.017 60.836 62.300 -0.745 0.000 1.041 322 V CB 1.689 32.812 31.823 -1.168 0.000 1.071 322 V HN 1.047 nan 8.190 nan 0.000 0.441 323 K N 1.120 121.237 120.400 -0.471 0.000 2.502 323 K HA 0.904 5.224 4.320 -0.000 0.000 0.257 323 K C -1.211 175.192 176.600 -0.330 0.000 0.938 323 K CA -0.497 55.550 56.287 -0.401 0.000 0.819 323 K CB 2.541 34.855 32.500 -0.311 0.000 1.333 323 K HN 1.446 nan 8.250 nan 0.000 0.434 324 A N 2.845 125.483 122.820 -0.302 0.000 2.363 324 A HA 0.317 4.637 4.320 -0.000 0.000 0.296 324 A C -1.485 176.007 177.584 -0.153 0.000 1.237 324 A CA -0.690 51.280 52.037 -0.111 0.000 0.773 324 A CB 0.435 19.537 19.000 0.170 0.000 1.153 324 A HN 0.740 nan 8.150 nan 0.000 0.473 325 H N 1.922 120.758 119.070 -0.390 0.000 2.489 325 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 325 H C -1.745 173.359 175.328 -0.374 0.000 1.091 325 H CA -0.271 55.608 56.048 -0.282 0.000 1.291 325 H CB 0.667 30.285 29.762 -0.240 0.000 1.436 325 H HN 0.568 nan 8.280 nan 0.000 0.480 326 Y N 2.769 123.287 120.300 0.364 0.000 2.376 326 Y HA 0.218 4.768 4.550 -0.000 0.000 0.326 326 Y C 1.389 177.437 175.900 0.246 0.000 0.970 326 Y CA -0.350 57.905 58.100 0.258 0.000 1.248 326 Y CB 2.029 40.584 38.460 0.158 0.000 1.117 326 Y HN 0.860 nan 8.280 nan 0.000 0.476 327 G N 2.159 111.090 108.800 0.219 0.000 2.448 327 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 327 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 327 G C 0.608 175.419 174.900 -0.148 0.000 1.127 327 G CA 0.731 45.820 45.100 -0.018 0.000 0.766 327 G HN 0.787 nan 8.290 nan 0.000 0.552 328 G N -1.013 107.813 108.800 0.044 0.000 2.617 328 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 328 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 328 G C -1.918 173.100 174.900 0.196 0.000 1.360 328 G CA -0.735 44.376 45.100 0.019 0.000 0.983 328 G HN 0.218 nan 8.290 nan 0.000 0.496 329 F N 1.589 121.533 119.950 -0.011 0.000 2.588 329 F HA 0.768 5.295 4.527 -0.000 0.000 0.318 329 F C -0.845 174.927 175.800 -0.047 0.000 1.155 329 F CA -0.572 57.406 58.000 -0.037 0.000 0.967 329 F CB 2.256 41.257 39.000 0.002 0.000 1.236 329 F HN 0.501 nan 8.300 nan 0.000 0.455 330 T N 5.085 119.353 114.554 -0.477 0.000 2.903 330 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 330 T C -1.685 172.664 174.700 -0.586 0.000 1.093 330 T CA -0.625 61.166 62.100 -0.514 0.000 1.002 330 T CB 2.168 70.907 68.868 -0.216 0.000 1.127 330 T HN 0.416 nan 8.240 nan 0.000 0.488 331 V N 3.551 123.206 119.914 -0.432 0.000 2.482 331 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 331 V C -0.167 175.936 176.094 0.015 0.000 1.026 331 V CA -0.972 61.218 62.300 -0.183 0.000 0.856 331 V CB 1.730 33.481 31.823 -0.120 0.000 1.001 331 V HN 0.738 nan 8.190 nan 0.000 0.424 332 Q N 2.650 122.510 119.800 0.101 0.000 2.584 332 Q HA 0.189 4.529 4.340 -0.000 0.000 0.218 332 Q C 0.351 176.475 176.000 0.207 0.000 1.079 332 Q CA 0.107 55.986 55.803 0.126 0.000 1.008 332 Q CB 0.583 29.397 28.738 0.128 0.000 1.267 332 Q HN 0.998 nan 8.270 nan 0.000 0.586 333 N N -1.660 117.117 118.700 0.129 0.000 2.405 333 N HA 0.037 4.777 4.740 -0.000 0.000 0.269 333 N C 0.666 176.098 175.510 -0.130 0.000 1.249 333 N CA -0.409 52.706 53.050 0.109 0.000 0.974 333 N CB 0.603 39.137 38.487 0.078 0.000 1.204 333 N HN 0.595 nan 8.380 nan 0.000 0.565 334 E N -0.565 119.503 120.200 -0.221 0.000 2.085 334 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 334 E C 1.827 178.293 176.600 -0.223 0.000 0.994 334 E CA 1.461 57.556 56.400 -0.510 0.000 0.801 334 E CB -0.378 29.268 29.700 -0.089 0.000 0.743 334 E HN 0.691 nan 8.360 nan 0.000 0.453 335 A N 1.098 123.865 122.820 -0.089 0.000 1.978 335 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 335 A C 1.668 179.218 177.584 -0.056 0.000 1.170 335 A CA 1.461 53.464 52.037 -0.056 0.000 0.636 335 A CB -0.351 18.636 19.000 -0.023 0.000 0.810 335 A HN 0.284 nan 8.150 nan 0.000 0.448 336 N N -0.240 118.447 118.700 -0.021 0.000 2.295 336 N HA 0.077 4.817 4.740 -0.000 0.000 0.221 336 N C -0.592 175.008 175.510 0.148 0.000 1.129 336 N CA 0.155 53.243 53.050 0.063 0.000 0.836 336 N CB 0.190 38.754 38.487 0.129 0.000 1.040 336 N HN 0.423 nan 8.380 nan 0.000 0.494 337 K N 0.336 120.738 120.400 0.002 0.000 3.035 337 K HA -0.235 4.085 4.320 -0.000 0.000 0.262 337 K C -0.841 176.012 176.600 0.422 0.000 1.024 337 K CA 0.256 56.628 56.287 0.142 0.000 0.748 337 K CB -1.666 30.902 32.500 0.113 0.000 1.247 337 K HN 0.267 nan 8.250 nan 0.000 0.482 338 Y N -2.315 118.243 120.300 0.431 0.000 3.825 338 Y HA -0.319 4.231 4.550 -0.000 0.000 0.221 338 Y C 0.900 177.132 175.900 0.554 0.000 1.195 338 Y CA 1.363 59.709 58.100 0.411 0.000 1.699 338 Y CB -2.361 36.275 38.460 0.293 0.000 1.531 338 Y HN 0.550 nan 8.280 nan 0.000 0.640 339 Q N 0.746 120.869 119.800 0.538 0.000 2.310 339 Q HA 0.212 4.552 4.340 -0.000 0.000 0.315 339 Q C 0.294 176.350 176.000 0.094 0.000 1.081 339 Q CA 0.266 56.248 55.803 0.299 0.000 0.981 339 Q CB 0.436 29.260 28.738 0.143 0.000 1.184 339 Q HN 0.579 nan 8.270 nan 0.000 0.389 340 I N 2.193 122.662 120.570 -0.169 0.000 2.577 340 I HA 0.386 4.556 4.170 -0.000 0.000 0.305 340 I C -0.890 175.041 176.117 -0.311 0.000 0.986 340 I CA -0.176 60.846 61.300 -0.464 0.000 1.189 340 I CB 1.769 39.062 38.000 -1.179 0.000 1.355 340 I HN 0.562 nan 8.210 nan 0.000 0.476 341 S N 5.785 121.322 115.700 -0.271 0.000 2.575 341 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 341 S C -1.148 173.392 174.600 -0.099 0.000 1.139 341 S CA -0.536 57.566 58.200 -0.165 0.000 0.954 341 S CB 1.287 64.418 63.200 -0.115 0.000 1.054 341 S HN 0.533 nan 8.310 nan 0.000 0.483 342 V N 2.544 122.411 119.914 -0.077 0.000 3.040 342 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 342 V C -0.803 175.339 176.094 0.079 0.000 1.115 342 V CA -1.108 61.187 62.300 -0.009 0.000 0.998 342 V CB 1.690 33.348 31.823 -0.274 0.000 1.042 342 V HN 0.990 nan 8.190 nan 0.000 0.433 343 N N -0.396 118.425 118.700 0.202 0.000 3.277 343 N HA 0.429 5.169 4.740 -0.000 0.000 0.278 343 N C -0.890 174.781 175.510 0.269 0.000 1.544 343 N CA -0.865 52.312 53.050 0.212 0.000 0.869 343 N CB 0.788 39.332 38.487 0.095 0.000 1.584 343 N HN 0.756 nan 8.380 nan 0.000 0.564 344 K N -1.101 119.406 120.400 0.178 0.000 3.393 344 K HA -0.253 4.067 4.320 -0.000 0.000 0.272 344 K C -1.374 175.284 176.600 0.097 0.000 1.004 344 K CA 0.212 56.560 56.287 0.102 0.000 0.764 344 K CB -1.462 31.046 32.500 0.012 0.000 1.373 344 K HN 0.546 nan 8.250 nan 0.000 0.458 345 Y N 2.253 122.529 120.300 -0.041 0.000 2.346 345 Y HA 0.222 4.772 4.550 -0.000 0.000 0.330 345 Y C 0.429 176.226 175.900 -0.173 0.000 1.178 345 Y CA 0.093 58.047 58.100 -0.245 0.000 1.331 345 Y CB 0.648 38.989 38.460 -0.199 0.000 1.253 345 Y HN 0.326 nan 8.280 nan 0.000 0.529 346 R N 3.953 123.763 120.500 -1.150 0.000 2.663 346 R HA 0.800 5.140 4.340 -0.000 0.000 0.267 346 R C -1.207 174.435 176.300 -1.096 0.000 1.038 346 R CA -0.367 55.127 56.100 -1.010 0.000 0.886 346 R CB 1.455 31.478 30.300 -0.462 0.000 1.249 346 R HN 1.054 nan 8.270 nan 0.000 0.463 347 G N -0.009 108.350 108.800 -0.735 0.000 2.356 347 G HA2 0.154 4.114 3.960 -0.000 0.000 0.266 347 G HA3 0.154 4.114 3.960 -0.000 0.000 0.266 347 G C -0.133 174.655 174.900 -0.188 0.000 1.312 347 G CA 0.009 44.865 45.100 -0.406 0.000 0.922 347 G HN 0.882 nan 8.290 nan 0.000 0.480 348 T N -2.384 112.083 114.554 -0.145 0.000 3.009 348 T HA 0.684 5.034 4.350 -0.000 0.000 0.267 348 T C 1.157 175.775 174.700 -0.135 0.000 0.942 348 T CA 1.625 63.657 62.100 -0.114 0.000 0.883 348 T CB 0.307 69.068 68.868 -0.178 0.000 1.192 348 T HN 1.923 nan 8.240 nan 0.000 0.524 349 A N 1.195 123.912 122.820 -0.171 0.000 2.280 349 A HA 0.792 5.112 4.320 -0.000 0.000 0.268 349 A C 0.976 178.740 177.584 0.300 0.000 1.111 349 A CA -0.064 51.861 52.037 -0.186 0.000 0.814 349 A CB -0.316 18.336 19.000 -0.581 0.000 1.093 349 A HN 0.568 nan 8.150 nan 0.000 0.498 350 G N -1.179 107.930 108.800 0.515 0.000 2.525 350 G HA2 0.321 4.281 3.960 -0.000 0.000 0.287 350 G HA3 0.321 4.281 3.960 -0.000 0.000 0.287 350 G C 0.137 175.216 174.900 0.299 0.000 1.350 350 G CA -0.515 44.803 45.100 0.362 0.000 1.039 350 G HN 0.839 nan 8.290 nan 0.000 0.513 351 N N 0.351 118.903 118.700 -0.247 0.000 3.103 351 N HA 0.275 5.015 4.740 -0.000 0.000 0.305 351 N C 1.579 176.994 175.510 -0.158 0.000 1.232 351 N CA 0.116 52.829 53.050 -0.562 0.000 1.190 351 N CB 0.097 38.073 38.487 -0.853 0.000 1.461 351 N HN 0.461 nan 8.380 nan 0.000 0.538 352 A N 2.389 125.137 122.820 -0.119 0.000 1.933 352 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 352 A C 1.969 179.483 177.584 -0.116 0.000 1.175 352 A CA 0.887 52.730 52.037 -0.324 0.000 0.628 352 A CB -0.251 18.139 19.000 -1.016 0.000 0.814 352 A HN 0.597 nan 8.150 nan 0.000 0.444 353 L N -1.693 119.528 121.223 -0.004 0.000 2.056 353 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 353 L C 2.720 179.585 176.870 -0.009 0.000 1.078 353 L CA 1.561 56.420 54.840 0.033 0.000 0.749 353 L CB -0.495 41.465 42.059 -0.166 0.000 0.901 353 L HN 0.414 nan 8.230 nan 0.000 0.433 354 M N -1.219 118.387 119.600 0.009 0.000 2.466 354 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 354 M C 0.893 177.166 176.300 -0.045 0.000 1.122 354 M CA 0.963 56.258 55.300 -0.007 0.000 1.157 354 M CB 0.147 32.782 32.600 0.059 0.000 1.352 354 M HN 0.074 nan 8.290 nan 0.000 0.464 355 D N 0.009 120.368 120.400 -0.069 0.000 2.407 355 D HA 0.279 4.919 4.640 -0.000 0.000 0.208 355 D C 0.954 177.203 176.300 -0.085 0.000 1.083 355 D CA 0.642 54.600 54.000 -0.070 0.000 0.844 355 D CB 0.602 41.362 40.800 -0.067 0.000 0.967 355 D HN 0.358 nan 8.370 nan 0.000 0.506 356 G N 1.269 110.004 108.800 -0.108 0.000 2.741 356 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.222 356 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.222 356 G C 0.038 174.877 174.900 -0.102 0.000 1.364 356 G CA -0.469 44.556 45.100 -0.125 0.000 0.866 356 G HN 0.452 nan 8.290 nan 0.000 0.555 357 A N 0.079 122.842 122.820 -0.096 0.000 2.476 357 A HA 0.579 4.899 4.320 -0.000 0.000 0.275 357 A C 1.795 179.353 177.584 -0.043 0.000 1.133 357 A CA 1.253 53.247 52.037 -0.072 0.000 0.797 357 A CB -0.149 18.803 19.000 -0.079 0.000 1.081 357 A HN 2.320 nan 8.150 nan 0.000 0.510 358 S N 2.160 117.849 115.700 -0.019 0.000 2.462 358 S HA -0.233 4.237 4.470 -0.000 0.000 0.243 358 S C 1.285 175.886 174.600 0.001 0.000 1.003 358 S CA 1.640 59.840 58.200 0.000 0.000 0.970 358 S CB -0.248 62.971 63.200 0.031 0.000 0.762 358 S HN 0.772 nan 8.310 nan 0.000 0.510 359 Q N 0.854 120.653 119.800 -0.003 0.000 2.269 359 Q HA 0.379 4.719 4.340 -0.000 0.000 0.201 359 Q C 0.616 176.609 176.000 -0.012 0.000 0.946 359 Q CA 0.392 56.196 55.803 -0.000 0.000 0.877 359 Q CB -0.331 28.409 28.738 0.003 0.000 0.963 359 Q HN 0.569 nan 8.270 nan 0.000 0.472 360 L N 0.714 121.921 121.223 -0.027 0.000 2.418 360 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 360 L C -0.012 176.841 176.870 -0.028 0.000 1.143 360 L CA -0.461 54.358 54.840 -0.034 0.000 0.809 360 L CB 0.400 42.425 42.059 -0.056 0.000 1.124 360 L HN 0.142 nan 8.230 nan 0.000 0.456 361 M N 0.596 120.180 119.600 -0.026 0.000 2.644 361 M HA 0.495 4.975 4.480 -0.000 0.000 0.316 361 M C 0.699 176.983 176.300 -0.026 0.000 1.200 361 M CA -0.562 54.725 55.300 -0.022 0.000 0.944 361 M CB 0.817 33.407 32.600 -0.016 0.000 1.691 361 M HN 0.785 nan 8.290 nan 0.000 0.471 362 G N 2.042 110.829 108.800 -0.021 0.000 2.614 362 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.303 362 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.303 362 G C 0.633 175.518 174.900 -0.027 0.000 1.270 362 G CA 0.686 45.775 45.100 -0.020 0.000 0.988 362 G HN 0.900 nan 8.290 nan 0.000 0.551 363 E N 1.526 121.711 120.200 -0.025 0.000 2.418 363 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 363 E C 1.832 178.406 176.600 -0.043 0.000 1.026 363 E CA 1.339 57.722 56.400 -0.029 0.000 0.862 363 E CB -0.413 29.276 29.700 -0.019 0.000 0.799 363 E HN 0.458 nan 8.360 nan 0.000 0.518 364 N N 1.794 120.468 118.700 -0.045 0.000 2.166 364 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 364 N C 1.875 177.340 175.510 -0.076 0.000 1.019 364 N CA 1.655 54.669 53.050 -0.061 0.000 0.856 364 N CB -0.383 38.072 38.487 -0.053 0.000 0.993 364 N HN 0.395 nan 8.380 nan 0.000 0.426 365 R N 0.350 120.812 120.500 -0.064 0.000 2.075 365 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 365 R C 2.104 178.352 176.300 -0.085 0.000 1.114 365 R CA 1.758 57.815 56.100 -0.073 0.000 0.972 365 R CB -0.691 29.576 30.300 -0.055 0.000 0.869 365 R HN 0.223 nan 8.270 nan 0.000 0.437 366 T N -0.132 114.379 114.554 -0.070 0.000 2.962 366 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 366 T C 1.718 176.364 174.700 -0.089 0.000 1.088 366 T CA 1.149 63.205 62.100 -0.073 0.000 1.127 366 T CB -0.307 68.530 68.868 -0.051 0.000 0.883 366 T HN 0.504 nan 8.240 nan 0.000 0.493 367 M N 1.179 120.724 119.600 -0.092 0.000 2.659 367 M HA 0.190 4.669 4.480 -0.000 0.000 0.243 367 M C 1.450 177.661 176.300 -0.148 0.000 1.111 367 M CA 1.097 56.335 55.300 -0.103 0.000 1.070 367 M CB -0.668 31.873 32.600 -0.099 0.000 1.525 367 M HN 0.282 nan 8.290 nan 0.000 0.517 368 T N -2.041 112.412 114.554 -0.169 0.000 3.129 368 T HA 0.440 4.790 4.350 -0.000 0.000 0.267 368 T C 0.422 174.901 174.700 -0.369 0.000 1.018 368 T CA -0.471 61.491 62.100 -0.230 0.000 0.903 368 T CB -0.194 68.564 68.868 -0.185 0.000 1.067 368 T HN 0.353 nan 8.240 nan 0.000 0.549 369 I N 2.022 122.415 120.570 -0.295 0.000 2.575 369 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 369 I C 1.482 177.334 176.117 -0.442 0.000 1.085 369 I CA -0.606 60.512 61.300 -0.303 0.000 1.403 369 I CB 0.831 38.736 38.000 -0.159 0.000 1.409 369 I HN 0.240 nan 8.210 nan 0.000 0.557 370 H N 2.510 121.547 119.070 -0.054 0.000 2.615 370 H HA 0.105 4.661 4.556 -0.000 0.000 0.275 370 H C 0.515 175.749 175.328 -0.157 0.000 0.981 370 H CA -0.024 55.980 56.048 -0.073 0.000 1.252 370 H CB 0.040 29.761 29.762 -0.069 0.000 1.447 370 H HN 0.498 nan 8.280 nan 0.000 0.498 371 N N 0.948 119.606 118.700 -0.071 0.000 2.292 371 N HA -0.067 4.673 4.740 -0.000 0.000 0.258 371 N C 1.347 176.772 175.510 -0.142 0.000 1.261 371 N CA 1.600 54.572 53.050 -0.129 0.000 0.845 371 N CB 0.245 38.677 38.487 -0.092 0.000 1.064 371 N HN 0.653 nan 8.380 nan 0.000 0.471 372 G N 2.160 110.849 108.800 -0.183 0.000 2.225 372 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 372 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 372 G C 0.240 174.954 174.900 -0.310 0.000 0.988 372 G CA 0.442 45.416 45.100 -0.210 0.000 0.625 372 G HN 0.525 nan 8.290 nan 0.000 0.527 373 M N 0.182 119.652 119.600 -0.217 0.000 2.197 373 M HA 0.665 5.145 4.480 -0.000 0.000 0.305 373 M C 0.685 176.890 176.300 -0.158 0.000 1.162 373 M CA -0.836 54.346 55.300 -0.197 0.000 1.099 373 M CB -0.180 32.456 32.600 0.059 0.000 1.430 373 M HN 0.020 nan 8.290 nan 0.000 0.481 374 F N -0.290 119.849 119.950 0.316 0.000 2.380 374 F HA 0.432 4.959 4.527 -0.000 0.000 0.319 374 F C 0.095 176.137 175.800 0.402 0.000 1.113 374 F CA -0.597 57.641 58.000 0.397 0.000 1.056 374 F CB 0.308 39.477 39.000 0.282 0.000 1.289 374 F HN 0.276 nan 8.300 nan 0.000 0.515 375 F N 0.756 120.953 119.950 0.413 0.000 2.396 375 F HA 0.471 4.998 4.527 -0.000 0.000 0.343 375 F C 0.054 176.019 175.800 0.274 0.000 1.104 375 F CA 0.025 58.014 58.000 -0.019 0.000 1.161 375 F CB 0.609 39.529 39.000 -0.132 0.000 1.146 375 F HN 0.305 nan 8.300 nan 0.000 0.522 376 S N 2.157 117.692 115.700 -0.276 0.000 2.599 376 S HA 0.750 5.220 4.470 -0.000 0.000 0.294 376 S C -0.589 173.995 174.600 -0.027 0.000 1.094 376 S CA -0.737 57.531 58.200 0.113 0.000 0.931 376 S CB 1.951 65.271 63.200 0.201 0.000 1.093 376 S HN 0.739 nan 8.310 nan 0.000 0.488 377 T N -0.913 113.780 114.554 0.231 0.000 2.887 377 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 377 T C 0.571 175.367 174.700 0.161 0.000 1.087 377 T CA -0.825 61.382 62.100 0.178 0.000 1.009 377 T CB 0.428 69.456 68.868 0.266 0.000 1.203 377 T HN 0.651 nan 8.240 nan 0.000 0.518 378 Y N 0.461 120.854 120.300 0.156 0.000 2.497 378 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 378 Y C 1.147 177.110 175.900 0.105 0.000 1.137 378 Y CA 1.065 59.228 58.100 0.104 0.000 1.285 378 Y CB -0.637 37.878 38.460 0.091 0.000 0.991 378 Y HN 0.629 nan 8.280 nan 0.000 0.556 379 D N 0.061 120.345 120.400 -0.195 0.000 2.463 379 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 379 D C -0.243 176.048 176.300 -0.015 0.000 1.174 379 D CA -0.294 53.651 54.000 -0.091 0.000 0.829 379 D CB 0.026 40.711 40.800 -0.191 0.000 0.993 379 D HN 0.294 nan 8.370 nan 0.000 0.497 380 R N 0.926 121.449 120.500 0.039 0.000 3.172 380 R HA 0.132 4.472 4.340 -0.000 0.000 0.259 380 R C -2.069 174.271 176.300 0.066 0.000 1.618 380 R CA -0.325 55.770 56.100 -0.008 0.000 1.047 380 R CB -0.011 30.257 30.300 -0.053 0.000 1.438 380 R HN -0.119 nan 8.270 nan 0.000 0.427 381 D N 1.749 122.168 120.400 0.032 0.000 2.336 381 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 381 D C -0.422 175.921 176.300 0.071 0.000 1.213 381 D CA 0.101 54.142 54.000 0.069 0.000 0.870 381 D CB 0.851 41.676 40.800 0.042 0.000 1.076 381 D HN 0.467 nan 8.370 nan 0.000 0.483 382 N N 2.864 121.653 118.700 0.149 0.000 2.241 382 N HA 0.052 4.792 4.740 -0.000 0.000 0.238 382 N C -0.554 175.124 175.510 0.281 0.000 1.244 382 N CA -0.364 52.794 53.050 0.180 0.000 0.880 382 N CB 0.428 39.060 38.487 0.242 0.000 1.179 382 N HN 0.551 nan 8.380 nan 0.000 0.513 383 D N -0.911 119.635 120.400 0.244 0.000 2.384 383 D HA 0.149 4.789 4.640 -0.000 0.000 0.244 383 D C 1.354 177.815 176.300 0.268 0.000 1.251 383 D CA -0.316 53.852 54.000 0.281 0.000 0.961 383 D CB 0.383 41.348 40.800 0.275 0.000 1.116 383 D HN -0.023 nan 8.370 nan 0.000 0.484 384 G N -1.280 107.671 108.800 0.252 0.000 3.327 384 G HA2 0.027 3.986 3.960 -0.000 0.000 0.240 384 G HA3 0.027 3.986 3.960 -0.000 0.000 0.240 384 G C -0.812 174.249 174.900 0.268 0.000 1.222 384 G CA -0.612 44.616 45.100 0.213 0.000 0.871 384 G HN 0.404 nan 8.290 nan 0.000 0.525 385 W N 1.461 122.796 121.300 0.057 0.000 2.298 385 W HA 0.609 5.269 4.660 -0.000 0.000 0.327 385 W C -0.768 175.766 176.519 0.026 0.000 0.988 385 W CA -2.241 55.121 57.345 0.029 0.000 1.448 385 W CB 0.238 29.707 29.460 0.014 0.000 1.243 385 W HN -0.177 nan 8.180 nan 0.000 0.388 386 L N 6.530 127.849 121.223 0.160 0.000 2.363 386 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 386 L C 0.724 177.536 176.870 -0.097 0.000 1.106 386 L CA 0.548 55.404 54.840 0.027 0.000 0.859 386 L CB 0.260 42.353 42.059 0.056 0.000 1.223 386 L HN 0.264 nan 8.230 nan 0.000 0.446 387 T N -0.269 114.164 114.554 -0.202 0.000 2.830 387 T HA 0.262 4.612 4.350 -0.000 0.000 0.322 387 T C 0.623 175.180 174.700 -0.239 0.000 1.501 387 T CA -0.126 61.800 62.100 -0.289 0.000 1.036 387 T CB 1.485 69.981 68.868 -0.621 0.000 1.379 387 T HN 0.481 nan 8.240 nan 0.000 0.493 388 S N 0.799 116.383 115.700 -0.193 0.000 2.441 388 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 388 S C 0.702 175.212 174.600 -0.151 0.000 1.043 388 S CA -0.016 58.098 58.200 -0.142 0.000 0.948 388 S CB -0.194 62.950 63.200 -0.095 0.000 0.810 388 S HN 0.750 nan 8.310 nan 0.000 0.504 389 D N 4.670 124.963 120.400 -0.178 0.000 2.433 389 D HA 0.069 4.709 4.640 -0.000 0.000 0.274 389 D C -1.169 175.033 176.300 -0.164 0.000 1.344 389 D CA -1.594 52.314 54.000 -0.153 0.000 0.989 389 D CB 0.847 41.554 40.800 -0.155 0.000 1.116 389 D HN 0.105 nan 8.370 nan 0.000 0.533 390 P HA -0.233 nan 4.420 nan 0.000 0.217 390 P C 1.194 178.454 177.300 -0.066 0.000 1.151 390 P CA 1.184 64.240 63.100 -0.074 0.000 0.849 390 P CB 0.218 31.896 31.700 -0.037 0.000 0.787 391 R N 0.380 120.846 120.500 -0.058 0.000 2.091 391 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 391 R C 1.172 177.431 176.300 -0.069 0.000 1.136 391 R CA 1.000 57.076 56.100 -0.041 0.000 0.959 391 R CB -0.610 29.684 30.300 -0.010 0.000 0.856 391 R HN 0.326 nan 8.270 nan 0.000 0.437 392 K N 2.393 122.705 120.400 -0.146 0.000 2.150 392 K HA 0.111 4.431 4.320 -0.000 0.000 0.261 392 K C -0.374 176.012 176.600 -0.355 0.000 1.127 392 K CA 0.193 56.326 56.287 -0.256 0.000 0.989 392 K CB 0.542 32.764 32.500 -0.464 0.000 1.475 392 K HN 0.153 nan 8.250 nan 0.000 0.391 393 Q N 1.127 120.949 119.800 0.036 0.000 2.305 393 Q HA 0.151 4.491 4.340 -0.000 0.000 0.271 393 Q C 0.364 176.503 176.000 0.232 0.000 1.046 393 Q CA -0.581 55.310 55.803 0.148 0.000 0.798 393 Q CB 1.876 30.641 28.738 0.044 0.000 1.286 393 Q HN 0.517 nan 8.270 nan 0.000 0.435 394 c N 0.849 119.599 118.600 0.251 0.000 2.391 394 c HA -0.202 4.368 4.570 -0.000 0.000 0.276 394 c C 2.787 176.565 174.090 -0.520 0.000 1.217 394 c CA 2.085 58.311 56.329 -0.173 0.000 1.766 394 c CB -0.507 41.814 42.510 -0.315 0.000 2.046 394 c HN 0.975 nan 8.230 nan 0.000 0.475 395 S N -0.639 114.800 115.700 -0.434 0.000 2.387 395 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 395 S C 1.898 176.477 174.600 -0.034 0.000 1.026 395 S CA 1.465 59.495 58.200 -0.284 0.000 0.972 395 S CB -0.187 63.021 63.200 0.013 0.000 0.814 395 S HN 0.682 nan 8.310 nan 0.000 0.477 396 K N 0.668 121.061 120.400 -0.011 0.000 2.067 396 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 396 K C 0.826 177.337 176.600 -0.149 0.000 1.048 396 K CA 0.861 57.116 56.287 -0.054 0.000 0.954 396 K CB -0.053 32.379 32.500 -0.113 0.000 0.737 396 K HN 0.434 nan 8.250 nan 0.000 0.444 397 E N 1.437 121.510 120.200 -0.211 0.000 3.435 397 E HA -0.140 4.210 4.350 -0.000 0.000 0.255 397 E C -0.747 175.857 176.600 0.007 0.000 1.445 397 E CA 0.352 56.694 56.400 -0.096 0.000 1.460 397 E CB -0.096 29.601 29.700 -0.006 0.000 1.283 397 E HN 0.282 nan 8.360 nan 0.000 0.423 398 D N -1.878 118.556 120.400 0.056 0.000 2.821 398 D HA 0.015 4.655 4.640 -0.000 0.000 0.582 398 D C 1.010 177.423 176.300 0.189 0.000 0.803 398 D CA 0.623 54.700 54.000 0.129 0.000 1.108 398 D CB -0.105 40.767 40.800 0.120 0.000 1.591 398 D HN 0.332 nan 8.370 nan 0.000 0.316 399 G N 0.511 109.419 108.800 0.180 0.000 3.757 399 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 399 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 399 G C 0.834 175.893 174.900 0.266 0.000 1.411 399 G CA 0.489 45.708 45.100 0.199 0.000 0.896 399 G HN 0.681 nan 8.290 nan 0.000 0.581 400 G N 0.438 109.405 108.800 0.279 0.000 2.543 400 G HA2 0.645 4.605 3.960 -0.000 0.000 0.290 400 G HA3 0.645 4.605 3.960 -0.000 0.000 0.290 400 G C 0.528 175.525 174.900 0.161 0.000 1.310 400 G CA 0.360 45.627 45.100 0.279 0.000 1.025 400 G HN 1.435 nan 8.290 nan 0.000 0.502 401 G N -0.840 107.795 108.800 -0.274 0.000 2.338 401 G HA2 0.476 4.436 3.960 -0.000 0.000 0.295 401 G HA3 0.476 4.436 3.960 -0.000 0.000 0.295 401 G C -0.777 173.448 174.900 -1.124 0.000 1.132 401 G CA -0.394 44.079 45.100 -1.045 0.000 0.922 401 G HN 0.487 nan 8.290 nan 0.000 0.427 402 W N 3.225 123.454 121.300 -1.784 0.000 2.959 402 W HA 0.336 4.996 4.660 -0.000 0.000 0.358 402 W C -1.187 174.510 176.519 -1.370 0.000 1.228 402 W CA -1.333 55.035 57.345 -1.627 0.000 1.183 402 W CB 1.327 29.900 29.460 -1.478 0.000 1.467 402 W HN 0.375 nan 8.180 nan 0.000 0.578 403 W N 4.138 124.599 121.300 -1.398 0.000 1.496 403 W HA 0.165 4.825 4.660 0.000 0.000 0.422 403 W C -0.851 175.493 176.519 -0.293 0.000 0.638 403 W CA -0.319 56.591 57.345 -0.726 0.000 2.105 403 W CB -1.055 27.933 29.460 -0.787 0.000 1.639 403 W HN 0.088 nan 8.180 nan 0.000 0.304 404 Y N 1.367 121.729 120.300 0.104 0.000 2.326 404 Y HA -0.039 4.511 4.550 -0.000 0.000 0.333 404 Y C 1.367 177.386 175.900 0.199 0.000 1.240 404 Y CA 0.757 59.038 58.100 0.301 0.000 1.365 404 Y CB 0.596 39.194 38.460 0.231 0.000 1.289 404 Y HN 0.136 nan 8.280 nan 0.000 0.548 405 N N 1.361 120.251 118.700 0.317 0.000 2.871 405 N HA 0.155 4.895 4.740 -0.000 0.000 0.204 405 N C -0.480 175.083 175.510 0.089 0.000 1.233 405 N CA 0.163 53.290 53.050 0.129 0.000 1.124 405 N CB 0.513 38.979 38.487 -0.034 0.000 1.414 405 N HN 0.653 nan 8.380 nan 0.000 0.511 406 R N 0.419 120.899 120.500 -0.035 0.000 2.640 406 R HA 0.377 4.717 4.340 -0.000 0.000 0.240 406 R C -0.779 175.332 176.300 -0.315 0.000 1.519 406 R CA -0.228 55.757 56.100 -0.193 0.000 1.570 406 R CB -0.542 29.665 30.300 -0.155 0.000 1.446 406 R HN 0.430 nan 8.270 nan 0.000 0.738 407 c N 0.083 118.525 118.600 -0.263 0.000 2.426 407 c HA 0.361 4.931 4.570 -0.000 0.000 0.436 407 c C 0.339 174.586 174.090 0.263 0.000 1.380 407 c CA 0.046 56.359 56.329 -0.027 0.000 2.446 407 c CB 0.278 42.733 42.510 -0.092 0.000 2.794 407 c HN 0.781 nan 8.230 nan 0.000 0.559 408 H N -1.916 117.238 119.070 0.140 0.000 3.014 408 H HA 0.558 5.114 4.556 -0.000 0.000 0.337 408 H C -0.314 175.076 175.328 0.104 0.000 1.320 408 H CA 0.169 56.379 56.048 0.269 0.000 1.128 408 H CB 1.391 31.430 29.762 0.462 0.000 1.862 408 H HN -0.044 nan 8.280 nan 0.000 0.536 409 A N 1.007 124.070 122.820 0.406 0.000 2.211 409 A HA 0.657 4.976 4.320 -0.000 0.000 0.208 409 A C 0.562 178.242 177.584 0.160 0.000 1.250 409 A CA 0.595 52.712 52.037 0.134 0.000 0.935 409 A CB 0.268 19.234 19.000 -0.057 0.000 0.982 409 A HN 0.976 nan 8.150 nan 0.000 0.490 410 A N -0.005 122.953 122.820 0.231 0.000 2.449 410 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 410 A C -0.992 176.320 177.584 -0.453 0.000 1.048 410 A CA -0.459 51.473 52.037 -0.175 0.000 0.708 410 A CB 0.886 19.581 19.000 -0.509 0.000 1.274 410 A HN 0.246 nan 8.150 nan 0.000 0.410 411 N N 1.998 120.353 118.700 -0.574 0.000 2.722 411 N HA 0.363 5.103 4.740 -0.000 0.000 0.242 411 N C -2.553 172.532 175.510 -0.707 0.000 1.398 411 N CA -1.396 51.078 53.050 -0.959 0.000 0.755 411 N CB 1.571 39.483 38.487 -0.957 0.000 1.268 411 N HN 0.148 nan 8.380 nan 0.000 0.522 412 P HA 0.001 nan 4.420 nan 0.000 0.225 412 P C -0.050 177.005 177.300 -0.407 0.000 1.148 412 P CA 0.994 63.811 63.100 -0.473 0.000 0.779 412 P CB 0.270 31.759 31.700 -0.352 0.000 0.780 413 N N -1.038 117.381 118.700 -0.469 0.000 2.238 413 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 413 N C 1.015 176.465 175.510 -0.101 0.000 1.133 413 N CA 0.068 52.997 53.050 -0.202 0.000 0.854 413 N CB 0.050 38.555 38.487 0.031 0.000 1.041 413 N HN 0.049 nan 8.380 nan 0.000 0.510 414 G N 0.136 108.835 108.800 -0.169 0.000 2.611 414 G HA2 0.174 4.134 3.960 -0.000 0.000 0.273 414 G HA3 0.174 4.134 3.960 -0.000 0.000 0.273 414 G C 0.213 175.100 174.900 -0.021 0.000 1.305 414 G CA -0.514 44.550 45.100 -0.059 0.000 1.010 414 G HN 0.112 nan 8.290 nan 0.000 0.509 415 R N -1.136 119.349 120.500 -0.024 0.000 2.539 415 R HA 0.077 4.417 4.340 -0.000 0.000 0.275 415 R C -1.068 175.129 176.300 -0.172 0.000 1.077 415 R CA -0.401 55.636 56.100 -0.105 0.000 1.097 415 R CB 0.938 31.087 30.300 -0.253 0.000 1.018 415 R HN 0.511 nan 8.270 nan 0.000 0.483 416 Y N 2.960 123.135 120.300 -0.208 0.000 2.636 416 Y HA 0.089 4.639 4.550 -0.000 0.000 0.341 416 Y C -0.696 175.123 175.900 -0.135 0.000 1.169 416 Y CA -0.309 57.734 58.100 -0.094 0.000 1.498 416 Y CB -0.222 38.252 38.460 0.024 0.000 1.362 416 Y HN 0.389 nan 8.280 nan 0.000 0.494 417 Y N 4.208 124.347 120.300 -0.268 0.000 2.496 417 Y HA -0.069 4.481 4.550 -0.000 0.000 0.334 417 Y C 0.503 176.213 175.900 -0.316 0.000 1.080 417 Y CA -0.273 57.676 58.100 -0.250 0.000 1.355 417 Y CB 0.264 38.472 38.460 -0.421 0.000 1.193 417 Y HN 0.570 nan 8.280 nan 0.000 0.523 418 W N 4.149 125.357 121.300 -0.154 0.000 2.210 418 W HA 0.284 4.944 4.660 -0.000 0.000 0.330 418 W C 0.847 176.830 176.519 -0.893 0.000 1.334 418 W CA 1.325 58.458 57.345 -0.353 0.000 1.227 418 W CB 0.806 30.197 29.460 -0.116 0.000 1.178 418 W HN 0.843 nan 8.180 nan 0.000 0.560 419 G N 2.466 109.761 108.800 -2.509 0.000 2.268 419 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.240 419 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.240 419 G C 0.865 174.786 174.900 -1.632 0.000 1.010 419 G CA 0.778 44.849 45.100 -1.715 0.000 0.618 419 G HN 1.816 nan 8.290 nan 0.000 0.516 420 G N -0.370 107.463 108.800 -1.612 0.000 4.024 420 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.206 420 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.206 420 G C 0.283 174.727 174.900 -0.760 0.000 1.608 420 G CA 0.969 45.341 45.100 -1.213 0.000 1.221 420 G HN 1.546 nan 8.290 nan 0.000 0.623 421 Q N 1.557 121.075 119.800 -0.471 0.000 2.332 421 Q HA 0.594 4.934 4.340 -0.000 0.000 0.263 421 Q C -0.240 175.725 176.000 -0.058 0.000 0.979 421 Q CA -0.005 55.712 55.803 -0.143 0.000 0.885 421 Q CB 0.449 29.157 28.738 -0.049 0.000 1.218 421 Q HN 0.879 nan 8.270 nan 0.000 0.405 422 Y N -0.680 119.496 120.300 -0.206 0.000 2.715 422 Y HA 0.873 5.423 4.550 -0.000 0.000 0.331 422 Y C -0.756 175.068 175.900 -0.127 0.000 1.197 422 Y CA -0.945 56.979 58.100 -0.294 0.000 1.079 422 Y CB 0.848 38.839 38.460 -0.782 0.000 1.298 422 Y HN 0.592 nan 8.280 nan 0.000 0.477 423 T N -2.467 111.976 114.554 -0.184 0.000 2.843 423 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 423 T C 0.255 174.746 174.700 -0.348 0.000 1.232 423 T CA -0.462 61.373 62.100 -0.442 0.000 1.009 423 T CB 0.948 69.535 68.868 -0.469 0.000 1.254 423 T HN 1.258 nan 8.240 nan 0.000 0.504 424 W N 1.860 122.803 121.300 -0.596 0.000 2.341 424 W HA -0.091 4.569 4.660 -0.000 0.000 0.283 424 W C 0.479 176.982 176.519 -0.026 0.000 1.215 424 W CA 1.937 59.144 57.345 -0.230 0.000 1.211 424 W CB -1.050 28.222 29.460 -0.313 0.000 1.131 424 W HN 0.795 nan 8.180 nan 0.000 0.552 425 D N 0.316 119.867 120.400 -1.415 0.000 2.339 425 D HA -0.045 4.595 4.640 -0.000 0.000 0.217 425 D C 1.669 177.665 176.300 -0.506 0.000 1.050 425 D CA 0.453 53.670 54.000 -1.304 0.000 0.856 425 D CB -0.761 38.995 40.800 -1.740 0.000 0.922 425 D HN 0.281 nan 8.370 nan 0.000 0.518 426 M N -0.098 119.349 119.600 -0.255 0.000 2.571 426 M HA 0.325 4.805 4.480 -0.000 0.000 0.259 426 M C 1.056 177.453 176.300 0.161 0.000 1.205 426 M CA -0.133 55.156 55.300 -0.019 0.000 1.138 426 M CB 0.399 33.026 32.600 0.046 0.000 1.329 426 M HN -0.023 nan 8.290 nan 0.000 0.503 427 A N 2.115 125.082 122.820 0.245 0.000 2.520 427 A HA 0.040 4.360 4.320 -0.000 0.000 0.245 427 A C 1.334 179.051 177.584 0.222 0.000 1.072 427 A CA 0.049 52.318 52.037 0.385 0.000 0.761 427 A CB 0.158 19.474 19.000 0.527 0.000 1.004 427 A HN 0.518 nan 8.150 nan 0.000 0.499 428 K N 1.585 122.067 120.400 0.138 0.000 2.113 428 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 428 K C 0.630 177.121 176.600 -0.181 0.000 1.047 428 K CA 2.281 58.517 56.287 -0.085 0.000 0.928 428 K CB -0.195 32.177 32.500 -0.213 0.000 0.716 428 K HN 0.881 nan 8.250 nan 0.000 0.446 429 H N -2.119 117.049 119.070 0.165 0.000 2.674 429 H HA 0.237 4.792 4.556 -0.000 0.000 0.274 429 H C 0.717 176.184 175.328 0.233 0.000 1.121 429 H CA 0.248 56.398 56.048 0.169 0.000 1.132 429 H CB 1.455 31.303 29.762 0.143 0.000 1.606 429 H HN 0.541 nan 8.280 nan 0.000 0.558 430 G N 2.104 111.139 108.800 0.391 0.000 2.157 430 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 430 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 430 G C 0.657 175.865 174.900 0.513 0.000 0.979 430 G CA 0.609 45.990 45.100 0.469 0.000 0.650 430 G HN 0.595 nan 8.290 nan 0.000 0.529 431 T N -1.594 113.230 114.554 0.450 0.000 2.919 431 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 431 T C -0.201 174.651 174.700 0.254 0.000 1.020 431 T CA 0.127 62.443 62.100 0.361 0.000 0.994 431 T CB 1.772 70.766 68.868 0.211 0.000 1.180 431 T HN 0.320 nan 8.240 nan 0.000 0.566 432 D N 1.074 121.402 120.400 -0.120 0.000 2.470 432 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 432 D C 0.063 176.477 176.300 0.191 0.000 1.196 432 D CA -0.553 53.253 54.000 -0.323 0.000 0.979 432 D CB 0.143 40.470 40.800 -0.789 0.000 1.059 432 D HN 0.709 nan 8.370 nan 0.000 0.515 433 D N 0.552 121.146 120.400 0.322 0.000 2.388 433 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 433 D C 0.922 177.320 176.300 0.164 0.000 1.133 433 D CA -0.617 53.531 54.000 0.246 0.000 0.831 433 D CB -0.029 40.933 40.800 0.270 0.000 0.962 433 D HN 0.301 nan 8.370 nan 0.000 0.502 434 G N -0.230 108.640 108.800 0.116 0.000 2.508 434 G HA2 0.350 4.310 3.960 -0.000 0.000 0.278 434 G HA3 0.350 4.310 3.960 -0.000 0.000 0.278 434 G C -0.232 174.645 174.900 -0.040 0.000 1.389 434 G CA -0.670 44.395 45.100 -0.059 0.000 1.050 434 G HN 0.075 nan 8.290 nan 0.000 0.522 435 V N 1.000 120.885 119.914 -0.048 0.000 2.229 435 V HA 0.184 4.304 4.120 -0.000 0.000 0.245 435 V C 0.230 176.349 176.094 0.043 0.000 1.243 435 V CA -0.183 62.085 62.300 -0.053 0.000 1.176 435 V CB -0.043 31.748 31.823 -0.054 0.000 1.323 435 V HN 0.307 nan 8.190 nan 0.000 0.499 436 V N 3.514 123.439 119.914 0.019 0.000 2.716 436 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 436 V C -0.203 176.036 176.094 0.241 0.000 1.053 436 V CA -0.558 61.825 62.300 0.138 0.000 0.984 436 V CB 2.268 34.142 31.823 0.084 0.000 1.021 436 V HN 0.896 nan 8.190 nan 0.000 0.467 437 W N 5.642 127.019 121.300 0.128 0.000 1.949 437 W HA 0.280 4.940 4.660 -0.000 0.000 0.299 437 W C 0.556 177.186 176.519 0.186 0.000 0.959 437 W CA -0.594 56.846 57.345 0.160 0.000 1.665 437 W CB 1.290 30.867 29.460 0.194 0.000 1.829 437 W HN 0.669 nan 8.180 nan 0.000 0.375 438 M N 0.959 120.645 119.600 0.143 0.000 2.103 438 M HA -0.354 4.126 4.480 -0.000 0.000 0.255 438 M C 1.679 178.064 176.300 0.142 0.000 1.074 438 M CA 2.165 57.526 55.300 0.102 0.000 1.090 438 M CB -0.528 32.082 32.600 0.016 0.000 1.325 438 M HN 0.204 nan 8.290 nan 0.000 0.403 439 N N -1.134 117.637 118.700 0.119 0.000 2.430 439 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 439 N C 1.355 177.103 175.510 0.396 0.000 1.032 439 N CA 1.297 54.472 53.050 0.207 0.000 0.893 439 N CB -0.122 38.469 38.487 0.172 0.000 0.957 439 N HN 0.539 nan 8.380 nan 0.000 0.442 440 W N 1.322 122.800 121.300 0.297 0.000 2.644 440 W HA 0.207 4.867 4.660 -0.000 0.000 0.279 440 W C 1.015 177.574 176.519 0.067 0.000 1.164 440 W CA 0.741 58.195 57.345 0.181 0.000 1.457 440 W CB 0.299 29.852 29.460 0.156 0.000 1.087 440 W HN -0.298 nan 8.180 nan 0.000 0.573 441 K N 0.299 120.737 120.400 0.064 0.000 2.592 441 K HA 0.357 4.677 4.320 -0.000 0.000 0.203 441 K C 0.453 177.036 176.600 -0.028 0.000 1.070 441 K CA 0.465 56.606 56.287 -0.242 0.000 1.062 441 K CB 0.959 33.100 32.500 -0.598 0.000 0.814 441 K HN 0.133 nan 8.250 nan 0.000 0.502 442 G N 1.274 110.109 108.800 0.057 0.000 2.749 442 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 442 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 442 G C 0.623 175.533 174.900 0.017 0.000 1.364 442 G CA 0.031 45.159 45.100 0.046 0.000 0.888 442 G HN 0.146 nan 8.290 nan 0.000 0.566 443 S N -0.855 114.775 115.700 -0.117 0.000 2.428 443 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 443 S C 1.074 175.277 174.600 -0.662 0.000 1.014 443 S CA 2.015 59.958 58.200 -0.429 0.000 0.957 443 S CB -0.148 62.545 63.200 -0.844 0.000 0.784 443 S HN 0.471 nan 8.310 nan 0.000 0.499 444 W N 0.665 121.898 121.300 -0.113 0.000 2.817 444 W HA 0.437 5.097 4.660 -0.000 0.000 0.433 444 W C -0.429 176.002 176.519 -0.147 0.000 0.838 444 W CA -0.717 56.328 57.345 -0.499 0.000 2.356 444 W CB -0.047 29.108 29.460 -0.508 0.000 1.216 444 W HN 0.111 nan 8.180 nan 0.000 0.793 445 Y N 0.907 121.296 120.300 0.149 0.000 2.332 445 Y HA 0.495 5.045 4.550 -0.000 0.000 0.326 445 Y C -0.113 175.935 175.900 0.247 0.000 0.978 445 Y CA -1.032 57.177 58.100 0.181 0.000 1.205 445 Y CB 1.333 39.818 38.460 0.042 0.000 1.131 445 Y HN -0.261 nan 8.280 nan 0.000 0.462 446 S N 7.173 122.853 115.700 -0.033 0.000 2.438 446 S HA 0.451 4.921 4.470 -0.000 0.000 0.293 446 S C -0.126 174.480 174.600 0.010 0.000 1.141 446 S CA -0.836 57.346 58.200 -0.030 0.000 1.080 446 S CB -0.006 63.097 63.200 -0.161 0.000 0.978 446 S HN 0.612 nan 8.310 nan 0.000 0.479 447 M N 3.588 123.276 119.600 0.146 0.000 2.240 447 M HA 0.182 4.662 4.480 -0.000 0.000 0.317 447 M C 1.560 177.802 176.300 -0.097 0.000 1.087 447 M CA 0.376 55.773 55.300 0.160 0.000 1.176 447 M CB -0.131 32.557 32.600 0.147 0.000 1.439 447 M HN 0.754 nan 8.290 nan 0.000 0.452 448 R N 1.073 121.315 120.500 -0.432 0.000 2.057 448 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 448 R C 0.069 176.181 176.300 -0.313 0.000 1.136 448 R CA 1.114 56.611 56.100 -1.005 0.000 0.968 448 R CB 0.511 29.883 30.300 -1.547 0.000 0.863 448 R HN 0.546 nan 8.270 nan 0.000 0.433 449 K N 0.214 120.490 120.400 -0.208 0.000 2.267 449 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 449 K C -1.232 175.323 176.600 -0.075 0.000 0.954 449 K CA -0.921 55.301 56.287 -0.108 0.000 0.824 449 K CB 2.121 34.539 32.500 -0.137 0.000 1.167 449 K HN -0.039 nan 8.250 nan 0.000 0.431 450 M N 0.923 120.475 119.600 -0.079 0.000 2.333 450 M HA 0.237 4.717 4.480 -0.000 0.000 0.286 450 M C -1.969 174.266 176.300 -0.108 0.000 1.113 450 M CA -0.087 55.155 55.300 -0.097 0.000 0.959 450 M CB 2.019 34.578 32.600 -0.068 0.000 1.776 450 M HN 0.656 nan 8.290 nan 0.000 0.492 451 S N 4.149 119.772 115.700 -0.129 0.000 2.588 451 S HA 0.919 5.389 4.470 -0.000 0.000 0.269 451 S C -1.313 173.221 174.600 -0.110 0.000 1.157 451 S CA -1.026 57.106 58.200 -0.113 0.000 0.824 451 S CB 1.719 64.840 63.200 -0.133 0.000 1.126 451 S HN 0.842 nan 8.310 nan 0.000 0.464 452 M N 1.594 121.149 119.600 -0.074 0.000 2.204 452 M HA 0.518 4.998 4.480 -0.000 0.000 0.293 452 M C -1.088 175.169 176.300 -0.072 0.000 0.994 452 M CA -0.382 54.877 55.300 -0.068 0.000 0.925 452 M CB 2.381 35.009 32.600 0.046 0.000 1.577 452 M HN 0.645 nan 8.290 nan 0.000 0.439 453 K N 3.872 124.209 120.400 -0.105 0.000 2.328 453 K HA 0.861 5.181 4.320 -0.000 0.000 0.246 453 K C -0.966 175.751 176.600 0.195 0.000 0.955 453 K CA -0.806 55.501 56.287 0.034 0.000 0.817 453 K CB 2.810 35.277 32.500 -0.055 0.000 1.208 453 K HN 0.719 nan 8.250 nan 0.000 0.432 454 I N -2.086 118.708 120.570 0.373 0.000 3.042 454 I HA 0.693 4.863 4.170 -0.000 0.000 0.310 454 I C -1.073 175.258 176.117 0.357 0.000 1.117 454 I CA -1.116 60.437 61.300 0.422 0.000 1.003 454 I CB 2.422 40.625 38.000 0.337 0.000 1.228 454 I HN 0.551 nan 8.210 nan 0.000 0.443 455 R N 2.813 123.421 120.500 0.181 0.000 2.579 455 R HA 0.478 4.818 4.340 -0.000 0.000 0.260 455 R C -3.048 173.252 176.300 -0.000 0.000 1.103 455 R CA -1.381 54.650 56.100 -0.116 0.000 0.942 455 R CB 2.701 32.538 30.300 -0.772 0.000 1.251 455 R HN 0.412 nan 8.270 nan 0.000 0.450 456 P HA 0.028 nan 4.420 nan 0.000 0.266 456 P C -0.691 176.667 177.300 0.097 0.000 1.195 456 P CA 0.031 63.159 63.100 0.047 0.000 0.768 456 P CB 0.348 32.035 31.700 -0.023 0.000 0.838 457 F N 2.887 122.852 119.950 0.025 0.000 2.293 457 F HA 0.250 4.777 4.527 -0.000 0.000 0.256 457 F C 1.638 177.518 175.800 0.133 0.000 1.142 457 F CA 0.944 58.992 58.000 0.080 0.000 1.041 457 F CB -0.343 38.727 39.000 0.118 0.000 1.070 457 F HN 0.310 nan 8.300 nan 0.000 0.570 458 F N -0.369 119.521 119.950 -0.100 0.000 1.868 458 F HA 0.333 4.860 4.527 -0.000 0.000 0.245 458 F C -2.081 173.700 175.800 -0.032 0.000 1.114 458 F CA -0.190 57.693 58.000 -0.194 0.000 1.261 458 F CB -1.023 37.769 39.000 -0.346 0.000 1.620 458 F HN 0.060 nan 8.300 nan 0.000 0.567 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.160 63.100 0.099 0.000 0.800 459 P CB 0.000 31.934 31.700 0.390 0.000 0.726