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 3inb_1_B DATA FIRST_RESID 184 DATA SEQUENCE SKGNcSGPTT IRGQFSNMSL SLLDLYLGRG YNVSSIVTMT SQGMYGGTYL DATA SEQUENCE VEKPNLXXXX XXXXQLSMYR VFEVGVIRNP GLGAPVFHMT NYLEQPVSND DATA SEQUENCE LSNcMVALGE LKLAALcHGE DSITIPYXXX XXGVSFQLVK LGVWKSPADM DATA SEQUENCE QSWVPLSTDD PVIDRLYLSS HRGVIADNQA KWAVPTTRTD DKLRMETcFQ DATA SEQUENCE QAcKGKIQTL cENPEWAPLK DNRIPSYGVL SVDLSLTVEL KIKIASGFGP DATA SEQUENCE LITHGSGMDL YKSNHNNVYW LTIPPMKNLA LGVINTLEWI PRFKVSPYLF DATA SEQUENCE TVPIKEAGED cHAPTYLPAE VDGDXKLSSN LVILPGQDLQ YVLATYDTSR DATA SEQUENCE VEHAVVYYVY SPGRSFSYFY PFRLPIKGVP IELQVEcFTW DQKLWcRHFC DATA SEQUENCE VLADXXXXXX ITHSGMVGMG VSc 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 184 S HA 0.000 nan 4.470 nan 0.000 0.327 184 S C 0.000 174.619 174.600 0.031 0.000 1.055 184 S CA 0.000 58.226 58.200 0.044 0.000 1.107 184 S CB 0.000 63.228 63.200 0.046 0.000 0.593 185 K N -0.485 119.933 120.400 0.030 0.000 2.340 185 K HA 0.936 5.232 4.320 -0.040 0.000 0.244 185 K C 0.344 176.957 176.600 0.022 0.000 0.973 185 K CA -0.425 55.875 56.287 0.023 0.000 0.828 185 K CB 1.778 34.294 32.500 0.026 0.000 1.226 185 K HN 0.994 nan 8.250 nan 0.000 0.437 186 G N 0.147 108.956 108.800 0.015 0.000 2.725 186 G HA2 0.210 4.145 3.960 -0.040 0.000 0.098 186 G HA3 0.210 4.145 3.960 -0.040 0.000 0.098 186 G C -1.219 173.680 174.900 -0.002 0.000 1.188 186 G CA -0.450 44.652 45.100 0.003 0.000 1.237 186 G HN 0.553 nan 8.290 nan 0.000 0.596 187 N N -2.260 116.433 118.700 -0.012 0.000 3.439 187 N HA 0.578 5.293 4.740 -0.040 0.000 0.343 187 N C -0.259 175.238 175.510 -0.022 0.000 1.597 187 N CA 0.116 53.158 53.050 -0.013 0.000 0.733 187 N CB 2.014 40.492 38.487 -0.016 0.000 1.973 187 N HN 1.164 nan 8.380 nan 0.000 0.646 188 c N -1.721 116.865 118.600 -0.023 0.000 5.507 188 c HA -0.055 4.490 4.570 -0.040 0.000 0.223 188 c C 0.943 175.019 174.090 -0.024 0.000 0.759 188 c CA 1.050 57.359 56.329 -0.032 0.000 2.199 188 c CB -0.965 41.520 42.510 -0.043 0.000 1.351 188 c HN 0.862 nan 8.230 nan 0.000 0.338 189 S N -0.185 115.505 115.700 -0.016 0.000 2.154 189 S HA 0.035 4.480 4.470 -0.040 0.000 0.247 189 S C 1.428 176.022 174.600 -0.011 0.000 1.170 189 S CA 2.417 60.611 58.200 -0.010 0.000 1.419 189 S CB -1.895 61.299 63.200 -0.010 0.000 1.768 189 S HN 2.818 nan 8.310 nan 0.000 0.587 190 G N 1.106 109.895 108.800 -0.018 0.000 2.888 190 G HA2 -0.083 3.853 3.960 -0.040 0.000 0.441 190 G HA3 -0.083 3.853 3.960 -0.040 0.000 0.441 190 G C -1.552 173.340 174.900 -0.014 0.000 1.461 190 G CA -0.314 44.776 45.100 -0.017 0.000 0.897 190 G HN 0.548 nan 8.290 nan 0.000 0.547 191 P HA 0.429 nan 4.420 nan 0.000 0.287 191 P C 0.676 177.964 177.300 -0.021 0.000 1.282 191 P CA 0.964 64.058 63.100 -0.010 0.000 0.804 191 P CB 0.123 31.819 31.700 -0.005 0.000 1.323 192 T N -3.923 110.619 114.554 -0.019 0.000 2.843 192 T HA 0.631 4.956 4.350 -0.040 0.000 0.302 192 T C -1.364 173.317 174.700 -0.033 0.000 1.232 192 T CA -0.396 61.681 62.100 -0.038 0.000 1.009 192 T CB 1.450 70.297 68.868 -0.035 0.000 1.254 192 T HN 0.577 nan 8.240 nan 0.000 0.504 193 T N 2.423 116.935 114.554 -0.070 0.000 4.325 193 T HA 0.323 4.649 4.350 -0.040 0.000 0.338 193 T C -0.955 173.652 174.700 -0.153 0.000 0.768 193 T CA -0.615 61.453 62.100 -0.054 0.000 0.932 193 T CB -0.763 68.111 68.868 0.011 0.000 1.207 193 T HN 0.914 nan 8.240 nan 0.000 0.457 194 I N 2.979 123.404 120.570 -0.242 0.000 3.045 194 I HA 0.161 4.307 4.170 -0.040 0.000 0.306 194 I C 0.908 176.694 176.117 -0.551 0.000 1.232 194 I CA 0.648 61.649 61.300 -0.497 0.000 1.415 194 I CB -0.174 37.510 38.000 -0.527 0.000 1.364 194 I HN 0.515 nan 8.210 nan 0.000 0.538 195 R N 5.169 125.295 120.500 -0.623 0.000 2.246 195 R HA 0.594 4.909 4.340 -0.040 0.000 0.332 195 R C 0.111 175.942 176.300 -0.783 0.000 0.974 195 R CA -0.444 55.342 56.100 -0.524 0.000 0.837 195 R CB 0.898 31.019 30.300 -0.298 0.000 1.145 195 R HN 0.934 nan 8.270 nan 0.000 0.467 196 G N 2.317 110.595 108.800 -0.870 0.000 2.420 196 G HA2 0.173 4.108 3.960 -0.040 0.000 0.284 196 G HA3 0.173 4.108 3.960 -0.040 0.000 0.284 196 G C -1.064 173.197 174.900 -1.064 0.000 1.177 196 G CA -0.336 44.131 45.100 -1.055 0.000 0.841 196 G HN 0.565 nan 8.290 nan 0.000 0.527 197 Q N 0.346 119.412 119.800 -1.224 0.000 2.321 197 Q HA 0.561 4.877 4.340 -0.040 0.000 0.270 197 Q C -1.554 173.954 176.000 -0.819 0.000 1.032 197 Q CA -0.661 54.601 55.803 -0.902 0.000 0.784 197 Q CB 1.344 29.766 28.738 -0.526 0.000 1.264 197 Q HN 0.471 nan 8.270 nan 0.000 0.448 198 F N 1.101 121.072 119.950 0.035 0.000 2.467 198 F HA 0.657 5.172 4.527 -0.021 0.000 0.336 198 F C 0.240 176.105 175.800 0.109 0.000 1.123 198 F CA -0.692 57.360 58.000 0.086 0.000 0.964 198 F CB 2.147 41.246 39.000 0.166 0.000 1.136 198 F HN 0.326 nan 8.300 nan 0.000 0.447 199 S N 0.733 116.572 115.700 0.232 0.000 2.732 199 S HA 0.487 4.933 4.470 -0.040 0.000 0.293 199 S C -0.128 174.492 174.600 0.033 0.000 1.159 199 S CA -0.708 57.565 58.200 0.122 0.000 0.847 199 S CB 1.712 64.948 63.200 0.061 0.000 1.169 199 S HN 0.788 nan 8.310 nan 0.000 0.501 200 N N -0.574 118.117 118.700 -0.015 0.000 1.921 200 N HA 0.102 4.818 4.740 -0.040 0.000 0.237 200 N C -0.436 175.031 175.510 -0.071 0.000 1.352 200 N CA -0.091 52.931 53.050 -0.046 0.000 0.805 200 N CB -0.474 38.013 38.487 0.001 0.000 1.159 200 N HN 0.435 nan 8.380 nan 0.000 0.473 201 M N 2.022 121.585 119.600 -0.061 0.000 2.248 201 M HA 0.164 4.620 4.480 -0.040 0.000 0.343 201 M C -0.140 176.106 176.300 -0.090 0.000 1.243 201 M CA 0.677 55.940 55.300 -0.061 0.000 1.025 201 M CB 0.337 32.901 32.600 -0.059 0.000 1.759 201 M HN 0.413 nan 8.290 nan 0.000 0.452 202 S N 3.057 118.725 115.700 -0.053 0.000 2.604 202 S HA 0.327 4.772 4.470 -0.040 0.000 0.296 202 S C -0.753 173.862 174.600 0.024 0.000 1.097 202 S CA -1.115 57.068 58.200 -0.028 0.000 0.883 202 S CB 0.513 63.663 63.200 -0.084 0.000 1.081 202 S HN 0.718 nan 8.310 nan 0.000 0.448 203 L N 2.324 123.597 121.223 0.082 0.000 3.001 203 L HA 0.402 4.718 4.340 -0.040 0.000 0.234 203 L C 0.791 177.775 176.870 0.191 0.000 1.321 203 L CA -0.211 54.700 54.840 0.119 0.000 1.138 203 L CB -0.133 41.992 42.059 0.111 0.000 1.503 203 L HN 0.767 nan 8.230 nan 0.000 0.487 204 S N -0.438 115.346 115.700 0.140 0.000 2.549 204 S HA 0.337 4.782 4.470 -0.040 0.000 0.297 204 S C 0.581 175.246 174.600 0.110 0.000 1.115 204 S CA -0.647 57.651 58.200 0.163 0.000 1.059 204 S CB 2.123 65.407 63.200 0.140 0.000 1.046 204 S HN 0.253 nan 8.310 nan 0.000 0.506 205 L N 4.671 125.965 121.223 0.118 0.000 2.072 205 L HA 0.204 4.520 4.340 -0.040 0.000 0.205 205 L C 2.125 179.135 176.870 0.234 0.000 1.079 205 L CA 1.645 56.563 54.840 0.130 0.000 0.752 205 L CB -0.953 41.107 42.059 0.000 0.000 0.906 205 L HN 0.868 nan 8.230 nan 0.000 0.436 206 L N -0.492 120.808 121.223 0.128 0.000 2.079 206 L HA -0.255 4.061 4.340 -0.040 0.000 0.210 206 L C 1.783 178.643 176.870 -0.017 0.000 1.081 206 L CA 2.143 56.913 54.840 -0.116 0.000 0.752 206 L CB -0.664 41.130 42.059 -0.441 0.000 0.896 206 L HN 0.314 nan 8.230 nan 0.000 0.433 207 D N -0.799 119.610 120.400 0.017 0.000 2.149 207 D HA -0.155 4.461 4.640 -0.040 0.000 0.201 207 D C 2.020 178.341 176.300 0.035 0.000 0.972 207 D CA 1.150 55.154 54.000 0.008 0.000 0.835 207 D CB -0.187 40.589 40.800 -0.041 0.000 0.966 207 D HN 0.235 nan 8.370 nan 0.000 0.476 208 L N -0.203 121.050 121.223 0.051 0.000 1.976 208 L HA -0.158 4.158 4.340 -0.040 0.000 0.209 208 L C 1.815 178.677 176.870 -0.013 0.000 1.071 208 L CA 1.679 56.523 54.840 0.006 0.000 0.746 208 L CB -0.980 41.059 42.059 -0.032 0.000 0.890 208 L HN 0.117 nan 8.230 nan 0.000 0.432 209 Y N -0.813 119.420 120.300 -0.112 0.000 2.096 209 Y HA -0.356 4.169 4.550 -0.041 0.000 0.278 209 Y C 2.478 178.373 175.900 -0.007 0.000 1.192 209 Y CA 1.851 59.857 58.100 -0.156 0.000 1.143 209 Y CB -0.412 38.003 38.460 -0.075 0.000 0.963 209 Y HN 0.152 nan 8.280 nan 0.000 0.505 210 L N -1.180 120.150 121.223 0.177 0.000 1.932 210 L HA -0.221 4.094 4.340 -0.040 0.000 0.217 210 L C 2.565 179.509 176.870 0.122 0.000 1.077 210 L CA 1.775 56.700 54.840 0.142 0.000 0.765 210 L CB -1.457 40.658 42.059 0.093 0.000 0.888 210 L HN 0.353 nan 8.230 nan 0.000 0.433 211 G N -0.603 108.242 108.800 0.074 0.000 2.615 211 G HA2 -0.210 3.726 3.960 -0.040 0.000 0.213 211 G HA3 -0.210 3.726 3.960 -0.040 0.000 0.213 211 G C 1.423 176.367 174.900 0.074 0.000 1.135 211 G CA 0.199 45.336 45.100 0.061 0.000 0.772 211 G HN 0.281 nan 8.290 nan 0.000 0.542 212 R N -0.017 120.544 120.500 0.101 0.000 2.507 212 R HA 0.215 4.530 4.340 -0.040 0.000 0.298 212 R C 0.974 177.421 176.300 0.246 0.000 0.999 212 R CA 0.329 56.509 56.100 0.134 0.000 1.082 212 R CB 0.184 30.532 30.300 0.080 0.000 1.246 212 R HN 0.287 nan 8.270 nan 0.000 0.553 213 G N 1.784 110.716 108.800 0.220 0.000 2.547 213 G HA2 -0.301 3.635 3.960 -0.040 0.000 0.226 213 G HA3 -0.301 3.635 3.960 -0.040 0.000 0.226 213 G C -1.074 173.981 174.900 0.260 0.000 0.871 213 G CA -0.116 45.097 45.100 0.189 0.000 1.142 213 G HN 0.300 nan 8.290 nan 0.000 0.362 214 Y N 0.578 120.938 120.300 0.099 0.000 2.482 214 Y HA 0.434 4.959 4.550 -0.041 0.000 0.334 214 Y C 0.121 176.107 175.900 0.144 0.000 1.091 214 Y CA -1.431 56.750 58.100 0.135 0.000 1.027 214 Y CB 1.925 40.512 38.460 0.212 0.000 1.306 214 Y HN 0.492 nan 8.280 nan 0.000 0.446 215 N N 2.731 121.561 118.700 0.217 0.000 2.434 215 N HA 0.195 4.911 4.740 -0.040 0.000 0.273 215 N C -1.133 174.505 175.510 0.213 0.000 1.210 215 N CA 0.077 53.230 53.050 0.172 0.000 0.992 215 N CB 0.236 38.784 38.487 0.102 0.000 1.355 215 N HN 0.472 nan 8.380 nan 0.000 0.495 216 V N 2.384 122.424 119.914 0.211 0.000 2.539 216 V HA 0.863 4.959 4.120 -0.040 0.000 0.292 216 V C -0.189 175.984 176.094 0.131 0.000 1.045 216 V CA -0.205 62.209 62.300 0.189 0.000 0.945 216 V CB 1.162 33.085 31.823 0.167 0.000 0.993 216 V HN 0.706 nan 8.190 nan 0.000 0.464 217 S N 2.551 118.328 115.700 0.129 0.000 2.656 217 S HA 0.634 5.080 4.470 -0.040 0.000 0.273 217 S C 0.027 174.683 174.600 0.094 0.000 1.168 217 S CA -0.163 58.093 58.200 0.094 0.000 0.817 217 S CB 1.264 64.513 63.200 0.082 0.000 1.146 217 S HN 1.941 nan 8.310 nan 0.000 0.475 218 S N -0.469 115.272 115.700 0.068 0.000 3.561 218 S HA -0.165 4.281 4.470 -0.040 0.000 0.318 218 S C 0.140 174.776 174.600 0.060 0.000 1.181 218 S CA 0.639 58.874 58.200 0.059 0.000 0.916 218 S CB -1.899 61.337 63.200 0.060 0.000 0.966 218 S HN 0.779 nan 8.310 nan 0.000 0.550 219 I N 1.600 122.192 120.570 0.036 0.000 2.710 219 I HA 0.162 4.308 4.170 -0.040 0.000 0.286 219 I C -0.021 176.071 176.117 -0.041 0.000 1.181 219 I CA 0.577 61.858 61.300 -0.032 0.000 1.430 219 I CB 0.547 38.421 38.000 -0.210 0.000 1.367 219 I HN 0.098 nan 8.210 nan 0.000 0.577 220 V N 5.891 125.783 119.914 -0.038 0.000 2.663 220 V HA 0.307 4.403 4.120 -0.040 0.000 0.286 220 V C -0.312 175.784 176.094 0.003 0.000 1.085 220 V CA -0.525 61.771 62.300 -0.008 0.000 0.916 220 V CB 1.472 33.302 31.823 0.010 0.000 1.039 220 V HN 0.837 nan 8.190 nan 0.000 0.453 221 T N 5.032 119.597 114.554 0.020 0.000 2.865 221 T HA 0.955 5.281 4.350 -0.040 0.000 0.294 221 T C -0.931 173.860 174.700 0.152 0.000 1.119 221 T CA -0.493 61.653 62.100 0.077 0.000 1.007 221 T CB 2.146 71.046 68.868 0.053 0.000 1.225 221 T HN 0.984 nan 8.240 nan 0.000 0.515 222 M N 0.842 120.542 119.600 0.168 0.000 2.534 222 M HA 0.636 5.092 4.480 -0.040 0.000 0.280 222 M C -0.573 175.805 176.300 0.129 0.000 1.217 222 M CA -0.855 54.542 55.300 0.162 0.000 0.893 222 M CB 1.712 34.362 32.600 0.083 0.000 1.730 222 M HN 0.681 nan 8.290 nan 0.000 0.483 223 T N -1.234 113.404 114.554 0.139 0.000 2.910 223 T HA 0.875 5.201 4.350 -0.040 0.000 0.279 223 T C -0.128 174.585 174.700 0.022 0.000 0.989 223 T CA -0.363 61.753 62.100 0.026 0.000 0.968 223 T CB 1.586 70.474 68.868 0.033 0.000 1.135 223 T HN 1.362 nan 8.240 nan 0.000 0.562 224 S N -0.261 115.424 115.700 -0.026 0.000 2.849 224 S HA 0.116 4.562 4.470 -0.040 0.000 0.298 224 S C -0.724 173.855 174.600 -0.034 0.000 0.739 224 S CA -0.253 57.944 58.200 -0.005 0.000 0.730 224 S CB -0.319 62.858 63.200 -0.038 0.000 0.937 224 S HN 1.031 nan 8.310 nan 0.000 0.551 225 Q N 2.425 122.232 119.800 0.011 0.000 2.435 225 Q HA -0.223 4.093 4.340 -0.040 0.000 0.286 225 Q C 0.914 176.903 176.000 -0.018 0.000 1.229 225 Q CA 1.809 57.616 55.803 0.007 0.000 0.884 225 Q CB -1.685 27.050 28.738 -0.005 0.000 1.245 225 Q HN 2.226 nan 8.270 nan 0.000 0.488 226 G N -0.494 108.286 108.800 -0.034 0.000 2.137 226 G HA2 -0.296 3.640 3.960 -0.040 0.000 0.237 226 G HA3 -0.296 3.640 3.960 -0.040 0.000 0.237 226 G C -0.079 174.739 174.900 -0.138 0.000 1.002 226 G CA 0.496 45.564 45.100 -0.053 0.000 0.702 226 G HN 0.607 nan 8.290 nan 0.000 0.515 227 M N -1.343 118.137 119.600 -0.199 0.000 2.569 227 M HA 0.835 5.290 4.480 -0.040 0.000 0.279 227 M C -0.849 175.277 176.300 -0.291 0.000 1.253 227 M CA -1.425 53.709 55.300 -0.277 0.000 0.867 227 M CB 1.783 34.216 32.600 -0.279 0.000 1.727 227 M HN 0.852 nan 8.290 nan 0.000 0.467 228 Y N -0.500 119.529 120.300 -0.451 0.000 2.634 228 Y HA 1.045 5.572 4.550 -0.039 0.000 0.340 228 Y C -0.706 175.032 175.900 -0.270 0.000 1.058 228 Y CA -0.455 57.390 58.100 -0.425 0.000 1.081 228 Y CB 1.742 39.727 38.460 -0.792 0.000 1.295 228 Y HN 1.129 nan 8.280 nan 0.000 0.487 229 G N -0.787 108.003 108.800 -0.017 0.000 2.411 229 G HA2 0.572 4.507 3.960 -0.040 0.000 0.295 229 G HA3 0.572 4.507 3.960 -0.040 0.000 0.295 229 G C -1.235 173.714 174.900 0.082 0.000 1.542 229 G CA -0.152 44.917 45.100 -0.052 0.000 0.814 229 G HN 1.574 nan 8.290 nan 0.000 0.557 230 G N -1.700 107.149 108.800 0.081 0.000 2.489 230 G HA2 0.837 4.772 3.960 -0.040 0.000 0.305 230 G HA3 0.837 4.772 3.960 -0.040 0.000 0.305 230 G C -1.254 173.651 174.900 0.008 0.000 1.311 230 G CA 0.581 45.716 45.100 0.058 0.000 0.813 230 G HN 1.519 nan 8.290 nan 0.000 0.480 231 T N -0.878 113.679 114.554 0.005 0.000 2.933 231 T HA 0.763 5.088 4.350 -0.040 0.000 0.305 231 T C -1.649 173.133 174.700 0.137 0.000 1.092 231 T CA -0.462 61.579 62.100 -0.099 0.000 1.008 231 T CB 1.216 69.798 68.868 -0.476 0.000 1.102 231 T HN 1.648 nan 8.240 nan 0.000 0.469 232 Y N 1.704 122.009 120.300 0.007 0.000 2.641 232 Y HA 0.696 5.222 4.550 -0.039 0.000 0.333 232 Y C -1.993 173.921 175.900 0.024 0.000 1.174 232 Y CA -1.649 56.441 58.100 -0.016 0.000 1.057 232 Y CB 0.579 38.986 38.460 -0.087 0.000 1.322 232 Y HN 0.608 nan 8.280 nan 0.000 0.457 233 L N 2.923 124.230 121.223 0.141 0.000 2.375 233 L HA 0.906 5.221 4.340 -0.040 0.000 0.268 233 L C -0.535 176.429 176.870 0.156 0.000 1.058 233 L CA -1.510 53.385 54.840 0.091 0.000 0.803 233 L CB 1.657 43.769 42.059 0.088 0.000 1.212 233 L HN 0.644 nan 8.230 nan 0.000 0.451 234 V N -1.416 118.587 119.914 0.149 0.000 2.808 234 V HA 0.399 4.494 4.120 -0.040 0.000 0.308 234 V C -0.742 175.516 176.094 0.272 0.000 1.099 234 V CA -0.960 61.490 62.300 0.250 0.000 0.920 234 V CB 1.628 33.624 31.823 0.289 0.000 1.014 234 V HN 0.707 nan 8.190 nan 0.000 0.425 235 E N 2.798 123.157 120.200 0.265 0.000 2.223 235 E HA 0.368 4.693 4.350 -0.040 0.000 0.282 235 E C -0.645 176.148 176.600 0.323 0.000 1.046 235 E CA -0.310 56.212 56.400 0.203 0.000 0.857 235 E CB 1.190 30.959 29.700 0.114 0.000 1.055 235 E HN 0.540 nan 8.360 nan 0.000 0.409 236 K N 4.394 124.973 120.400 0.300 0.000 2.206 236 K HA 0.338 4.634 4.320 -0.040 0.000 0.264 236 K C -2.447 174.272 176.600 0.199 0.000 0.967 236 K CA -2.193 54.325 56.287 0.384 0.000 0.844 236 K CB 1.365 34.178 32.500 0.521 0.000 1.099 236 K HN 0.240 nan 8.250 nan 0.000 0.441 237 P HA -0.108 nan 4.420 nan 0.000 0.268 237 P C -0.746 176.602 177.300 0.080 0.000 1.208 237 P CA -0.165 62.965 63.100 0.049 0.000 0.777 237 P CB 0.335 32.043 31.700 0.013 0.000 0.875 238 N N 3.376 122.103 118.700 0.045 0.000 2.416 238 N HA 0.037 4.753 4.740 -0.040 0.000 0.265 238 N C -0.580 174.961 175.510 0.053 0.000 1.195 238 N CA -0.031 53.047 53.050 0.048 0.000 0.943 238 N CB 0.205 38.707 38.487 0.026 0.000 1.115 238 N HN 0.279 nan 8.380 nan 0.000 0.481 249 L N 2.678 123.896 121.223 -0.010 0.000 2.282 249 L HA 0.544 4.860 4.340 -0.040 0.000 0.288 249 L C -0.147 176.702 176.870 -0.034 0.000 1.033 249 L CA -0.490 54.345 54.840 -0.009 0.000 0.807 249 L CB 1.840 43.896 42.059 -0.005 0.000 1.209 249 L HN 0.665 nan 8.230 nan 0.000 0.423 250 S N 3.784 119.456 115.700 -0.046 0.000 2.669 250 S HA 0.677 5.123 4.470 -0.040 0.000 0.270 250 S C -0.365 174.102 174.600 -0.221 0.000 1.225 250 S CA -0.500 57.604 58.200 -0.159 0.000 0.991 250 S CB 1.623 64.708 63.200 -0.192 0.000 0.987 250 S HN 0.610 nan 8.310 nan 0.000 0.552 251 M N 1.599 120.928 119.600 -0.452 0.000 2.365 251 M HA 0.459 4.914 4.480 -0.040 0.000 0.288 251 M C -2.344 173.638 176.300 -0.530 0.000 1.152 251 M CA -0.428 54.662 55.300 -0.350 0.000 0.948 251 M CB 1.191 33.726 32.600 -0.108 0.000 1.729 251 M HN 0.734 nan 8.290 nan 0.000 0.487 252 Y N 0.910 121.227 120.300 0.029 0.000 2.633 252 Y HA 0.734 5.260 4.550 -0.041 0.000 0.339 252 Y C -0.587 175.283 175.900 -0.050 0.000 1.045 252 Y CA -1.082 57.007 58.100 -0.018 0.000 1.098 252 Y CB 1.205 39.652 38.460 -0.022 0.000 1.296 252 Y HN 0.669 nan 8.280 nan 0.000 0.494 253 R N 0.956 121.505 120.500 0.081 0.000 2.393 253 R HA 0.744 5.060 4.340 -0.040 0.000 0.310 253 R C -1.876 174.350 176.300 -0.124 0.000 0.968 253 R CA -0.667 55.427 56.100 -0.010 0.000 0.867 253 R CB 1.533 31.844 30.300 0.018 0.000 1.124 253 R HN 0.681 nan 8.270 nan 0.000 0.450 254 V N 5.422 125.211 119.914 -0.207 0.000 2.715 254 V HA 0.643 4.739 4.120 -0.040 0.000 0.310 254 V C -1.638 174.524 176.094 0.113 0.000 1.054 254 V CA -0.692 61.456 62.300 -0.254 0.000 0.928 254 V CB 1.673 33.164 31.823 -0.554 0.000 1.007 254 V HN 0.759 nan 8.190 nan 0.000 0.437 255 F N 4.386 124.212 119.950 -0.206 0.000 2.532 255 F HA 0.546 5.049 4.527 -0.040 0.000 0.365 255 F C 0.141 175.942 175.800 0.001 0.000 1.112 255 F CA -0.911 57.027 58.000 -0.104 0.000 1.082 255 F CB 1.204 40.154 39.000 -0.082 0.000 1.319 255 F HN 0.647 nan 8.300 nan 0.000 0.457 256 E N 1.743 122.062 120.200 0.198 0.000 2.242 256 E HA 0.716 5.042 4.350 -0.040 0.000 0.275 256 E C -1.528 175.089 176.600 0.028 0.000 1.002 256 E CA -0.574 55.943 56.400 0.194 0.000 0.841 256 E CB 2.359 32.255 29.700 0.327 0.000 1.109 256 E HN 0.402 nan 8.360 nan 0.000 0.394 257 V N 2.635 122.460 119.914 -0.148 0.000 3.048 257 V HA 0.827 4.923 4.120 -0.040 0.000 0.303 257 V C -0.503 175.144 176.094 -0.744 0.000 1.214 257 V CA 0.448 62.477 62.300 -0.451 0.000 0.984 257 V CB 1.811 33.451 31.823 -0.305 0.000 1.054 257 V HN 0.878 nan 8.190 nan 0.000 0.430 258 G N 3.363 111.445 108.800 -1.197 0.000 2.494 258 G HA2 0.574 4.510 3.960 -0.040 0.000 0.308 258 G HA3 0.574 4.510 3.960 -0.040 0.000 0.308 258 G C -1.949 172.435 174.900 -0.860 0.000 1.263 258 G CA 0.037 44.487 45.100 -1.083 0.000 0.840 258 G HN 1.033 nan 8.290 nan 0.000 0.479 259 V N 0.613 120.256 119.914 -0.452 0.000 2.604 259 V HA 0.474 4.569 4.120 -0.040 0.000 0.305 259 V C -0.221 175.856 176.094 -0.029 0.000 1.043 259 V CA -0.540 61.630 62.300 -0.217 0.000 0.888 259 V CB 1.665 33.408 31.823 -0.132 0.000 0.995 259 V HN 0.590 nan 8.190 nan 0.000 0.429 260 I N 5.730 126.230 120.570 -0.117 0.000 2.363 260 I HA 0.401 4.546 4.170 -0.040 0.000 0.292 260 I C 0.299 176.452 176.117 0.061 0.000 1.075 260 I CA 0.199 61.423 61.300 -0.127 0.000 1.333 260 I CB 0.250 38.035 38.000 -0.357 0.000 1.415 260 I HN 0.386 nan 8.210 nan 0.000 0.502 261 R N 4.999 125.568 120.500 0.114 0.000 2.686 261 R HA 0.369 4.685 4.340 -0.040 0.000 0.283 261 R C -1.220 175.231 176.300 0.252 0.000 0.978 261 R CA -1.019 55.200 56.100 0.199 0.000 0.897 261 R CB 1.748 32.158 30.300 0.184 0.000 1.192 261 R HN 0.485 nan 8.270 nan 0.000 0.457 262 N N 4.169 123.083 118.700 0.355 0.000 2.609 262 N HA 0.332 5.047 4.740 -0.040 0.000 0.234 262 N C -1.893 173.738 175.510 0.202 0.000 1.001 262 N CA -1.786 51.511 53.050 0.413 0.000 0.926 262 N CB 1.299 40.105 38.487 0.532 0.000 1.130 262 N HN 0.274 nan 8.380 nan 0.000 0.510 263 P HA 0.064 nan 4.420 nan 0.000 0.218 263 P C 0.356 177.704 177.300 0.081 0.000 1.146 263 P CA 1.254 64.404 63.100 0.084 0.000 0.813 263 P CB 0.142 31.875 31.700 0.054 0.000 0.778 264 G N -1.236 107.631 108.800 0.112 0.000 2.135 264 G HA2 -0.209 3.727 3.960 -0.040 0.000 0.183 264 G HA3 -0.209 3.727 3.960 -0.040 0.000 0.183 264 G C 0.246 175.201 174.900 0.091 0.000 1.004 264 G CA 0.069 45.220 45.100 0.086 0.000 0.677 264 G HN 0.480 nan 8.290 nan 0.000 0.512 265 L N -0.589 120.701 121.223 0.112 0.000 2.741 265 L HA 0.605 4.920 4.340 -0.040 0.000 0.237 265 L C 1.690 178.625 176.870 0.107 0.000 1.178 265 L CA 1.037 55.928 54.840 0.084 0.000 0.973 265 L CB 0.053 42.142 42.059 0.050 0.000 1.255 265 L HN 1.303 nan 8.230 nan 0.000 0.498 266 G N -0.383 108.527 108.800 0.183 0.000 2.253 266 G HA2 -0.179 3.757 3.960 -0.040 0.000 0.251 266 G HA3 -0.179 3.757 3.960 -0.040 0.000 0.251 266 G C 0.264 175.337 174.900 0.288 0.000 0.998 266 G CA 0.068 45.305 45.100 0.229 0.000 0.621 266 G HN 1.100 nan 8.290 nan 0.000 0.524 267 A N -0.369 122.487 122.820 0.061 0.000 2.566 267 A HA 0.887 5.183 4.320 -0.040 0.000 0.292 267 A C -3.099 173.787 177.584 -1.163 0.000 1.112 267 A CA -1.139 50.556 52.037 -0.570 0.000 0.707 267 A CB 1.508 20.306 19.000 -0.337 0.000 1.302 267 A HN 0.084 nan 8.150 nan 0.000 0.409 268 P HA 0.367 nan 4.420 nan 0.000 0.271 268 P C -0.669 176.263 177.300 -0.614 0.000 1.218 268 P CA -0.068 62.096 63.100 -1.561 0.000 0.780 268 P CB 0.900 31.643 31.700 -1.595 0.000 0.901 269 V N 0.098 119.843 119.914 -0.281 0.000 2.419 269 V HA 0.453 4.548 4.120 -0.040 0.000 0.287 269 V C -0.571 175.595 176.094 0.121 0.000 1.017 269 V CA -0.955 61.302 62.300 -0.072 0.000 0.844 269 V CB 0.275 32.073 31.823 -0.042 0.000 1.011 269 V HN 0.159 nan 8.190 nan 0.000 0.429 270 F N 3.995 123.832 119.950 -0.188 0.000 2.607 270 F HA 0.305 4.809 4.527 -0.038 0.000 0.374 270 F C 0.853 176.708 175.800 0.090 0.000 1.104 270 F CA 0.478 58.362 58.000 -0.194 0.000 1.296 270 F CB -0.108 38.541 39.000 -0.585 0.000 1.085 270 F HN 0.842 nan 8.300 nan 0.000 0.584 271 H N 5.665 124.935 119.070 0.333 0.000 3.078 271 H HA 0.268 4.799 4.556 -0.041 0.000 0.319 271 H C -0.661 174.798 175.328 0.218 0.000 0.995 271 H CA -0.956 55.225 56.048 0.222 0.000 1.417 271 H CB 0.877 30.713 29.762 0.123 0.000 1.598 271 H HN 0.696 nan 8.280 nan 0.000 0.515 272 M N 4.289 124.019 119.600 0.217 0.000 2.248 272 M HA 0.024 4.479 4.480 -0.040 0.000 0.337 272 M C 0.107 176.236 176.300 -0.284 0.000 1.121 272 M CA 1.117 56.421 55.300 0.005 0.000 1.155 272 M CB 0.782 33.461 32.600 0.132 0.000 1.514 272 M HN 0.842 nan 8.290 nan 0.000 0.452 273 T N -0.568 113.805 114.554 -0.303 0.000 3.092 273 T HA 0.322 4.648 4.350 -0.040 0.000 0.273 273 T C -0.277 174.361 174.700 -0.104 0.000 0.898 273 T CA -0.502 61.439 62.100 -0.265 0.000 0.868 273 T CB 0.038 68.593 68.868 -0.522 0.000 1.228 273 T HN 0.674 nan 8.240 nan 0.000 0.555 274 N N 0.610 119.265 118.700 -0.075 0.000 2.555 274 N HA 0.527 5.242 4.740 -0.040 0.000 0.265 274 N C -1.909 173.673 175.510 0.119 0.000 1.135 274 N CA -0.720 52.333 53.050 0.006 0.000 0.925 274 N CB 2.027 40.464 38.487 -0.083 0.000 1.662 274 N HN 0.423 nan 8.380 nan 0.000 0.489 275 Y N 1.065 121.341 120.300 -0.040 0.000 2.725 275 Y HA 0.797 5.323 4.550 -0.039 0.000 0.333 275 Y C -2.109 173.768 175.900 -0.039 0.000 1.242 275 Y CA -1.155 56.934 58.100 -0.018 0.000 1.059 275 Y CB 1.230 39.693 38.460 0.006 0.000 1.306 275 Y HN 0.433 nan 8.280 nan 0.000 0.454 276 L N 2.164 123.331 121.223 -0.093 0.000 2.676 276 L HA 0.425 4.741 4.340 -0.040 0.000 0.262 276 L C -1.741 174.987 176.870 -0.236 0.000 0.965 276 L CA -0.235 54.434 54.840 -0.285 0.000 0.920 276 L CB 1.573 43.487 42.059 -0.241 0.000 1.260 276 L HN 0.866 nan 8.230 nan 0.000 0.422 277 E N 4.404 124.483 120.200 -0.202 0.000 2.277 277 E HA 0.494 4.820 4.350 -0.040 0.000 0.274 277 E C -1.132 175.333 176.600 -0.226 0.000 1.022 277 E CA -0.675 55.615 56.400 -0.183 0.000 0.853 277 E CB 1.689 31.318 29.700 -0.119 0.000 1.086 277 E HN 0.517 nan 8.360 nan 0.000 0.397 278 Q N 0.975 120.674 119.800 -0.169 0.000 2.352 278 Q HA 0.427 4.743 4.340 -0.040 0.000 0.270 278 Q C -3.035 173.013 176.000 0.081 0.000 1.006 278 Q CA -2.293 53.457 55.803 -0.088 0.000 0.880 278 Q CB 1.790 30.404 28.738 -0.206 0.000 1.392 278 Q HN 0.131 nan 8.270 nan 0.000 0.401 279 P HA 0.173 nan 4.420 nan 0.000 0.271 279 P C -0.999 176.313 177.300 0.021 0.000 1.233 279 P CA -0.255 62.958 63.100 0.187 0.000 0.789 279 P CB 0.731 32.526 31.700 0.159 0.000 0.951 280 V N -1.813 118.071 119.914 -0.050 0.000 2.852 280 V HA 0.293 4.389 4.120 -0.040 0.000 0.300 280 V C 0.380 176.432 176.094 -0.071 0.000 1.205 280 V CA -0.687 61.586 62.300 -0.044 0.000 0.940 280 V CB 1.429 33.232 31.823 -0.033 0.000 1.047 280 V HN 0.504 nan 8.190 nan 0.000 0.429 281 S N 1.538 117.208 115.700 -0.049 0.000 2.763 281 S HA 0.352 4.798 4.470 -0.040 0.000 0.237 281 S C 0.262 174.835 174.600 -0.044 0.000 0.966 281 S CA 0.379 58.548 58.200 -0.052 0.000 1.017 281 S CB -1.152 62.025 63.200 -0.037 0.000 0.780 281 S HN 1.488 nan 8.310 nan 0.000 0.476 282 N N -0.666 118.009 118.700 -0.042 0.000 3.405 282 N HA 0.218 4.934 4.740 -0.040 0.000 0.292 282 N C -2.654 172.843 175.510 -0.021 0.000 1.456 282 N CA -0.495 52.537 53.050 -0.030 0.000 0.861 282 N CB -0.034 38.437 38.487 -0.026 0.000 1.643 282 N HN 0.010 nan 8.380 nan 0.000 0.474 283 D N -0.529 119.865 120.400 -0.010 0.000 2.412 283 D HA 0.361 4.977 4.640 -0.040 0.000 0.276 283 D C -0.419 175.882 176.300 0.002 0.000 1.196 283 D CA -0.404 53.597 54.000 0.002 0.000 0.905 283 D CB 0.092 40.900 40.800 0.014 0.000 1.081 283 D HN 0.631 nan 8.370 nan 0.000 0.502 284 L N 0.252 121.471 121.223 -0.008 0.000 3.515 284 L HA 0.095 4.411 4.340 -0.040 0.000 0.322 284 L C 0.359 177.213 176.870 -0.027 0.000 1.225 284 L CA -0.283 54.549 54.840 -0.013 0.000 1.104 284 L CB 0.625 42.668 42.059 -0.026 0.000 1.506 284 L HN 0.168 nan 8.230 nan 0.000 0.624 285 S N 0.626 116.312 115.700 -0.023 0.000 2.572 285 S HA 0.250 4.696 4.470 -0.040 0.000 0.279 285 S C -0.035 174.563 174.600 -0.004 0.000 1.341 285 S CA -0.346 57.837 58.200 -0.027 0.000 1.043 285 S CB 1.309 64.505 63.200 -0.008 0.000 0.887 285 S HN 0.288 nan 8.310 nan 0.000 0.516 286 N N 1.270 119.964 118.700 -0.010 0.000 2.533 286 N HA 0.315 5.031 4.740 -0.040 0.000 0.289 286 N C -1.788 173.712 175.510 -0.016 0.000 1.103 286 N CA -0.453 52.600 53.050 0.006 0.000 0.877 286 N CB 1.267 39.774 38.487 0.033 0.000 1.419 286 N HN 0.685 nan 8.380 nan 0.000 0.517 287 c N 3.467 122.049 118.600 -0.029 0.000 2.435 287 c HA 0.632 5.178 4.570 -0.040 0.000 0.333 287 c C 0.321 174.342 174.090 -0.115 0.000 1.202 287 c CA -0.733 55.544 56.329 -0.088 0.000 1.830 287 c CB 0.744 43.181 42.510 -0.122 0.000 2.326 287 c HN 0.628 nan 8.230 nan 0.000 0.507 288 M N 2.634 122.097 119.600 -0.228 0.000 2.268 288 M HA 0.566 5.022 4.480 -0.040 0.000 0.344 288 M C -0.751 175.481 176.300 -0.114 0.000 1.106 288 M CA -0.372 54.762 55.300 -0.277 0.000 1.010 288 M CB 1.288 33.400 32.600 -0.814 0.000 1.649 288 M HN 0.323 nan 8.290 nan 0.000 0.443 289 V N 1.918 121.955 119.914 0.204 0.000 2.732 289 V HA 0.949 5.044 4.120 -0.040 0.000 0.310 289 V C -0.162 176.231 176.094 0.498 0.000 1.053 289 V CA -0.706 61.758 62.300 0.273 0.000 0.957 289 V CB 1.663 33.529 31.823 0.072 0.000 1.018 289 V HN 0.981 nan 8.190 nan 0.000 0.452 290 A N 3.788 126.770 122.820 0.270 0.000 2.517 290 A HA 0.831 5.127 4.320 -0.040 0.000 0.297 290 A C -1.253 176.271 177.584 -0.100 0.000 1.050 290 A CA -0.443 51.555 52.037 -0.065 0.000 0.694 290 A CB 1.311 20.025 19.000 -0.476 0.000 1.277 290 A HN 0.693 nan 8.150 nan 0.000 0.400 291 L N 0.967 122.098 121.223 -0.153 0.000 2.341 291 L HA 0.943 5.258 4.340 -0.040 0.000 0.267 291 L C 0.691 177.470 176.870 -0.152 0.000 1.022 291 L CA -0.431 54.325 54.840 -0.139 0.000 0.844 291 L CB 2.037 44.020 42.059 -0.127 0.000 1.436 291 L HN 1.486 nan 8.230 nan 0.000 0.483 292 G N -0.136 108.590 108.800 -0.124 0.000 2.841 292 G HA2 0.006 3.942 3.960 -0.040 0.000 0.684 292 G HA3 0.006 3.942 3.960 -0.040 0.000 0.684 292 G C -0.426 174.428 174.900 -0.077 0.000 1.273 292 G CA -0.531 44.510 45.100 -0.098 0.000 0.811 292 G HN 0.728 nan 8.290 nan 0.000 0.631 293 E N 0.420 120.589 120.200 -0.051 0.000 2.759 293 E HA -0.204 4.122 4.350 -0.040 0.000 0.280 293 E C 1.133 177.713 176.600 -0.034 0.000 1.009 293 E CA 0.693 57.075 56.400 -0.029 0.000 0.849 293 E CB -1.297 28.388 29.700 -0.024 0.000 1.415 293 E HN 1.655 nan 8.360 nan 0.000 0.412 294 L N -2.250 118.938 121.223 -0.059 0.000 3.865 294 L HA -0.286 4.030 4.340 -0.040 0.000 0.408 294 L C 0.293 177.088 176.870 -0.125 0.000 1.209 294 L CA 1.918 56.704 54.840 -0.089 0.000 0.940 294 L CB -1.274 40.783 42.059 -0.004 0.000 1.971 294 L HN 0.402 nan 8.230 nan 0.000 0.899 295 K N -0.550 119.778 120.400 -0.120 0.000 2.532 295 K HA 0.756 5.051 4.320 -0.040 0.000 0.265 295 K C -1.021 175.509 176.600 -0.117 0.000 0.948 295 K CA -1.237 54.979 56.287 -0.119 0.000 0.842 295 K CB 2.468 34.927 32.500 -0.069 0.000 1.392 295 K HN -0.062 nan 8.250 nan 0.000 0.436 296 L N 1.323 122.481 121.223 -0.109 0.000 2.275 296 L HA 0.712 5.028 4.340 -0.040 0.000 0.288 296 L C -0.999 175.860 176.870 -0.017 0.000 1.046 296 L CA -0.229 54.563 54.840 -0.080 0.000 0.805 296 L CB 0.940 42.938 42.059 -0.102 0.000 1.193 296 L HN 0.891 nan 8.230 nan 0.000 0.426 297 A N 4.320 127.160 122.820 0.033 0.000 2.356 297 A HA 1.015 5.311 4.320 -0.040 0.000 0.323 297 A C -0.829 176.905 177.584 0.252 0.000 1.119 297 A CA -0.035 52.085 52.037 0.139 0.000 0.790 297 A CB 1.408 20.506 19.000 0.163 0.000 1.273 297 A HN 1.439 nan 8.150 nan 0.000 0.452 298 A N 0.562 123.497 122.820 0.192 0.000 2.574 298 A HA 0.691 4.987 4.320 -0.040 0.000 0.297 298 A C -1.993 175.551 177.584 -0.067 0.000 1.062 298 A CA -0.345 51.703 52.037 0.017 0.000 0.686 298 A CB 1.364 20.216 19.000 -0.246 0.000 1.285 298 A HN 1.208 nan 8.150 nan 0.000 0.403 299 L N 1.673 122.720 121.223 -0.293 0.000 2.372 299 L HA 0.607 4.923 4.340 -0.040 0.000 0.273 299 L C -0.748 176.083 176.870 -0.066 0.000 0.989 299 L CA -0.271 54.469 54.840 -0.167 0.000 0.841 299 L CB 0.749 42.569 42.059 -0.399 0.000 1.225 299 L HN 0.838 nan 8.230 nan 0.000 0.414 300 c N 2.563 121.154 118.600 -0.015 0.000 2.399 300 c HA 0.833 5.379 4.570 -0.040 0.000 0.348 300 c C -0.315 173.650 174.090 -0.210 0.000 1.183 300 c CA -0.712 55.571 56.329 -0.078 0.000 2.023 300 c CB 1.428 43.938 42.510 0.000 0.000 2.361 300 c HN 0.877 nan 8.230 nan 0.000 0.521 301 H N -1.232 117.637 119.070 -0.335 0.000 3.064 301 H HA 0.523 5.055 4.556 -0.041 0.000 0.352 301 H C -0.240 174.976 175.328 -0.187 0.000 1.260 301 H CA 0.307 56.108 56.048 -0.412 0.000 1.160 301 H CB 1.165 30.435 29.762 -0.820 0.000 1.879 301 H HN 0.903 nan 8.280 nan 0.000 0.544 302 G N 2.725 111.086 108.800 -0.733 0.000 2.333 302 G HA2 0.512 4.448 3.960 -0.040 0.000 0.290 302 G HA3 0.512 4.448 3.960 -0.040 0.000 0.290 302 G C -0.716 173.946 174.900 -0.396 0.000 1.150 302 G CA 0.543 45.384 45.100 -0.432 0.000 0.895 302 G HN 1.063 nan 8.290 nan 0.000 0.444 303 E N 1.341 121.465 120.200 -0.127 0.000 7.529 303 E HA -0.221 4.105 4.350 -0.040 0.000 0.329 303 E C -0.826 175.832 176.600 0.096 0.000 1.435 303 E CA 0.774 57.170 56.400 -0.006 0.000 2.539 303 E CB -1.039 28.661 29.700 0.000 0.000 1.488 303 E HN 0.547 nan 8.360 nan 0.000 0.448 304 D N -1.048 119.407 120.400 0.092 0.000 2.480 304 D HA 0.204 4.819 4.640 -0.040 0.000 0.276 304 D C -0.366 175.932 176.300 -0.004 0.000 1.294 304 D CA 0.222 54.274 54.000 0.086 0.000 0.829 304 D CB 0.390 41.254 40.800 0.107 0.000 1.242 304 D HN 0.256 nan 8.370 nan 0.000 0.513 305 S N 1.160 116.818 115.700 -0.069 0.000 2.457 305 S HA 0.397 4.843 4.470 -0.040 0.000 0.216 305 S C 0.085 174.551 174.600 -0.223 0.000 1.392 305 S CA -0.565 57.462 58.200 -0.288 0.000 1.102 305 S CB 0.123 63.160 63.200 -0.271 0.000 1.114 305 S HN 0.205 nan 8.310 nan 0.000 0.484 306 I N 2.746 123.181 120.570 -0.225 0.000 2.474 306 I HA 0.161 4.307 4.170 -0.040 0.000 0.287 306 I C 0.687 176.723 176.117 -0.136 0.000 1.048 306 I CA 0.106 61.316 61.300 -0.151 0.000 1.383 306 I CB 1.376 39.270 38.000 -0.176 0.000 1.412 306 I HN 0.344 nan 8.210 nan 0.000 0.531 307 T N 6.958 121.472 114.554 -0.067 0.000 2.927 307 T HA 0.615 4.941 4.350 -0.040 0.000 0.281 307 T C -0.068 174.630 174.700 -0.003 0.000 0.998 307 T CA -0.444 61.633 62.100 -0.038 0.000 1.019 307 T CB 1.614 70.467 68.868 -0.025 0.000 1.061 307 T HN 0.319 nan 8.240 nan 0.000 0.518 308 I N 2.624 123.208 120.570 0.024 0.000 2.503 308 I HA 0.309 4.455 4.170 -0.040 0.000 0.282 308 I C -2.408 173.781 176.117 0.119 0.000 1.059 308 I CA -2.048 59.288 61.300 0.060 0.000 1.081 308 I CB 1.959 39.991 38.000 0.053 0.000 1.210 308 I HN 0.417 nan 8.210 nan 0.000 0.450 309 P HA 0.565 nan 4.420 nan 0.000 0.297 309 P C -1.346 176.085 177.300 0.218 0.000 1.303 309 P CA -0.174 62.956 63.100 0.050 0.000 0.753 309 P CB 0.533 32.234 31.700 0.001 0.000 1.281 317 V N -0.156 119.792 119.914 0.056 0.000 3.078 317 V HA 0.866 4.961 4.120 -0.040 0.000 0.311 317 V C -0.742 175.451 176.094 0.165 0.000 1.138 317 V CA -0.196 62.163 62.300 0.099 0.000 1.007 317 V CB 2.185 34.076 31.823 0.113 0.000 1.045 317 V HN 1.171 nan 8.190 nan 0.000 0.432 318 S N 2.979 118.842 115.700 0.271 0.000 2.618 318 S HA 0.825 5.271 4.470 -0.040 0.000 0.277 318 S C -1.601 173.432 174.600 0.721 0.000 1.138 318 S CA -0.382 58.066 58.200 0.413 0.000 0.844 318 S CB 1.842 65.240 63.200 0.330 0.000 1.127 318 S HN 0.488 nan 8.310 nan 0.000 0.474 319 F N 1.385 121.522 119.950 0.312 0.000 2.579 319 F HA 0.516 5.019 4.527 -0.041 0.000 0.324 319 F C 0.366 176.267 175.800 0.169 0.000 1.058 319 F CA -0.941 57.219 58.000 0.267 0.000 0.944 319 F CB 1.666 40.706 39.000 0.067 0.000 1.245 319 F HN 0.484 nan 8.300 nan 0.000 0.477 320 Q N 1.677 121.484 119.800 0.013 0.000 2.261 320 Q HA 0.503 4.819 4.340 -0.040 0.000 0.252 320 Q C -1.488 174.454 176.000 -0.097 0.000 0.915 320 Q CA -0.756 54.814 55.803 -0.388 0.000 0.915 320 Q CB 1.364 29.695 28.738 -0.677 0.000 1.204 320 Q HN 0.568 nan 8.270 nan 0.000 0.421 321 L N 5.052 126.214 121.223 -0.101 0.000 2.366 321 L HA 0.410 4.725 4.340 -0.040 0.000 0.266 321 L C -1.466 175.407 176.870 0.005 0.000 1.010 321 L CA -0.456 54.386 54.840 0.003 0.000 0.879 321 L CB 1.252 43.334 42.059 0.039 0.000 1.228 321 L HN 0.387 nan 8.230 nan 0.000 0.439 322 V N 4.278 124.238 119.914 0.077 0.000 2.953 322 V HA 0.480 4.576 4.120 -0.040 0.000 0.304 322 V C 0.062 176.215 176.094 0.098 0.000 1.073 322 V CA -0.538 61.831 62.300 0.117 0.000 1.064 322 V CB 1.586 33.628 31.823 0.364 0.000 1.047 322 V HN 0.820 nan 8.190 nan 0.000 0.478 323 K N 3.747 124.187 120.400 0.067 0.000 2.729 323 K HA 0.447 4.743 4.320 -0.040 0.000 0.269 323 K C -2.041 174.569 176.600 0.017 0.000 1.065 323 K CA -0.478 55.834 56.287 0.041 0.000 1.000 323 K CB 0.865 33.382 32.500 0.029 0.000 1.283 323 K HN 0.605 nan 8.250 nan 0.000 0.491 324 L N 3.669 124.895 121.223 0.006 0.000 2.305 324 L HA 0.505 4.821 4.340 -0.040 0.000 0.284 324 L C 0.793 177.626 176.870 -0.062 0.000 1.013 324 L CA -1.041 53.784 54.840 -0.025 0.000 0.819 324 L CB 1.760 43.806 42.059 -0.021 0.000 1.227 324 L HN 0.811 nan 8.230 nan 0.000 0.417 325 G N 1.622 110.391 108.800 -0.052 0.000 2.554 325 G HA2 0.198 4.133 3.960 -0.040 0.000 0.238 325 G HA3 0.198 4.133 3.960 -0.040 0.000 0.238 325 G C 0.873 175.664 174.900 -0.181 0.000 1.259 325 G CA -0.478 44.580 45.100 -0.069 0.000 0.843 325 G HN 0.451 nan 8.290 nan 0.000 0.582 326 V N 0.869 120.583 119.914 -0.333 0.000 3.078 326 V HA 0.056 4.152 4.120 -0.040 0.000 0.265 326 V C 0.016 175.572 176.094 -0.896 0.000 1.122 326 V CA 0.796 62.685 62.300 -0.684 0.000 1.141 326 V CB -0.753 30.552 31.823 -0.863 0.000 0.735 326 V HN 0.553 nan 8.190 nan 0.000 0.498 327 W N -0.430 120.827 121.300 -0.071 0.000 2.839 327 W HA 0.485 5.121 4.660 -0.040 0.000 0.334 327 W C -0.089 176.405 176.519 -0.043 0.000 1.064 327 W CA -1.044 56.269 57.345 -0.053 0.000 1.236 327 W CB 0.840 30.276 29.460 -0.040 0.000 1.405 327 W HN -0.331 nan 8.180 nan 0.000 0.478 328 K N 2.465 122.971 120.400 0.175 0.000 2.485 328 K HA 0.339 4.635 4.320 -0.040 0.000 0.277 328 K C 0.126 176.775 176.600 0.083 0.000 0.990 328 K CA 0.721 57.058 56.287 0.083 0.000 0.994 328 K CB 0.414 32.946 32.500 0.053 0.000 0.906 328 K HN 0.612 nan 8.250 nan 0.000 0.488 329 S N 2.304 118.031 115.700 0.044 0.000 2.597 329 S HA 0.249 4.695 4.470 -0.040 0.000 0.274 329 S C -2.678 171.930 174.600 0.013 0.000 1.132 329 S CA -1.210 57.010 58.200 0.032 0.000 0.835 329 S CB 1.521 64.748 63.200 0.045 0.000 1.092 329 S HN 0.388 nan 8.310 nan 0.000 0.457 330 P HA 0.124 nan 4.420 nan 0.000 0.236 330 P C 1.272 178.572 177.300 -0.000 0.000 1.172 330 P CA 1.157 64.256 63.100 -0.001 0.000 0.759 330 P CB -0.293 31.407 31.700 -0.001 0.000 0.843 331 A N -0.551 122.273 122.820 0.006 0.000 1.929 331 A HA -0.082 4.214 4.320 -0.040 0.000 0.216 331 A C 0.912 178.497 177.584 0.001 0.000 1.176 331 A CA 0.790 52.831 52.037 0.007 0.000 0.628 331 A CB -0.920 18.090 19.000 0.016 0.000 0.816 331 A HN 0.123 nan 8.150 nan 0.000 0.444 332 D N 0.351 120.750 120.400 -0.002 0.000 2.449 332 D HA 0.390 5.006 4.640 -0.040 0.000 0.236 332 D C 0.118 176.408 176.300 -0.018 0.000 1.149 332 D CA 0.926 54.919 54.000 -0.012 0.000 0.878 332 D CB 0.598 41.385 40.800 -0.022 0.000 1.198 332 D HN 0.454 nan 8.370 nan 0.000 0.446 333 M N -0.633 118.955 119.600 -0.019 0.000 2.895 333 M HA 0.376 4.831 4.480 -0.040 0.000 0.271 333 M C -1.750 174.529 176.300 -0.035 0.000 1.174 333 M CA -0.949 54.334 55.300 -0.028 0.000 0.816 333 M CB 1.937 34.527 32.600 -0.016 0.000 1.647 333 M HN 0.242 nan 8.290 nan 0.000 0.506 334 Q N 1.056 120.820 119.800 -0.059 0.000 2.590 334 Q HA 0.916 5.232 4.340 -0.040 0.000 0.295 334 Q C -1.757 174.173 176.000 -0.116 0.000 0.973 334 Q CA -0.307 55.442 55.803 -0.089 0.000 0.768 334 Q CB 2.020 30.678 28.738 -0.133 0.000 1.479 334 Q HN 1.518 nan 8.270 nan 0.000 0.419 335 S N -0.217 115.377 115.700 -0.176 0.000 2.680 335 S HA 0.467 4.913 4.470 -0.040 0.000 0.284 335 S C -2.087 172.406 174.600 -0.178 0.000 1.055 335 S CA -0.675 57.443 58.200 -0.137 0.000 0.849 335 S CB 0.341 63.533 63.200 -0.013 0.000 1.068 335 S HN 0.543 nan 8.310 nan 0.000 0.453 336 W N 3.063 124.388 121.300 0.041 0.000 2.266 336 W HA 0.547 5.183 4.660 -0.040 0.000 0.317 336 W C -0.124 176.431 176.519 0.060 0.000 1.310 336 W CA -0.310 57.070 57.345 0.059 0.000 1.207 336 W CB 0.986 30.473 29.460 0.044 0.000 1.199 336 W HN 0.485 nan 8.180 nan 0.000 0.544 337 V N 4.444 124.542 119.914 0.308 0.000 2.709 337 V HA 0.456 4.552 4.120 -0.040 0.000 0.308 337 V C -2.141 174.065 176.094 0.187 0.000 1.062 337 V CA -2.742 59.671 62.300 0.188 0.000 0.901 337 V CB 1.710 33.597 31.823 0.107 0.000 1.003 337 V HN 0.295 nan 8.190 nan 0.000 0.425 338 P HA 0.479 nan 4.420 nan 0.000 0.289 338 P C -1.036 176.265 177.300 0.001 0.000 1.299 338 P CA -0.581 62.567 63.100 0.080 0.000 0.766 338 P CB 0.785 32.515 31.700 0.050 0.000 1.226 339 L N -0.110 121.097 121.223 -0.027 0.000 2.353 339 L HA 0.282 4.598 4.340 -0.040 0.000 0.270 339 L C 0.357 177.179 176.870 -0.080 0.000 1.003 339 L CA -0.481 54.298 54.840 -0.102 0.000 0.862 339 L CB 1.149 43.118 42.059 -0.151 0.000 1.221 339 L HN 0.253 nan 8.230 nan 0.000 0.430 340 S N 1.939 117.588 115.700 -0.085 0.000 2.811 340 S HA 0.035 4.481 4.470 -0.040 0.000 0.325 340 S C 0.438 174.982 174.600 -0.093 0.000 1.224 340 S CA 0.081 58.235 58.200 -0.078 0.000 1.125 340 S CB -0.073 63.079 63.200 -0.080 0.000 0.867 340 S HN 0.598 nan 8.310 nan 0.000 0.512 341 T N 5.014 119.520 114.554 -0.080 0.000 2.881 341 T HA 0.358 4.684 4.350 -0.040 0.000 0.278 341 T C 0.017 174.636 174.700 -0.135 0.000 0.982 341 T CA -0.278 61.769 62.100 -0.090 0.000 0.989 341 T CB 0.444 69.283 68.868 -0.049 0.000 1.058 341 T HN 0.868 nan 8.240 nan 0.000 0.529 342 D N 0.425 120.707 120.400 -0.197 0.000 3.824 342 D HA -0.166 4.450 4.640 -0.040 0.000 0.275 342 D C -0.479 175.704 176.300 -0.195 0.000 2.108 342 D CA 1.477 55.309 54.000 -0.281 0.000 1.125 342 D CB -0.408 40.193 40.800 -0.331 0.000 0.951 342 D HN 0.839 nan 8.370 nan 0.000 1.140 343 D N -2.043 118.249 120.400 -0.180 0.000 2.872 343 D HA -0.094 4.522 4.640 -0.040 0.000 0.248 343 D C -2.106 174.089 176.300 -0.175 0.000 1.104 343 D CA 0.541 54.455 54.000 -0.144 0.000 0.784 343 D CB -1.004 39.713 40.800 -0.138 0.000 1.036 343 D HN 0.170 nan 8.370 nan 0.000 0.426 344 P HA -0.037 nan 4.420 nan 0.000 0.259 344 P C 1.221 178.386 177.300 -0.227 0.000 1.307 344 P CA 0.204 63.043 63.100 -0.435 0.000 0.768 344 P CB 0.400 31.845 31.700 -0.426 0.000 1.199 345 V N -1.708 118.150 119.914 -0.095 0.000 2.922 345 V HA 0.143 4.239 4.120 -0.040 0.000 0.242 345 V C 0.888 176.994 176.094 0.020 0.000 1.094 345 V CA 0.176 62.482 62.300 0.010 0.000 1.106 345 V CB -0.342 31.502 31.823 0.034 0.000 0.799 345 V HN -0.155 nan 8.190 nan 0.000 0.474 346 I N 2.516 123.065 120.570 -0.036 0.000 2.919 346 I HA -0.051 4.094 4.170 -0.040 0.000 0.299 346 I C 1.155 177.287 176.117 0.024 0.000 1.221 346 I CA 0.990 62.272 61.300 -0.030 0.000 1.424 346 I CB 0.340 38.293 38.000 -0.078 0.000 1.358 346 I HN 0.422 nan 8.210 nan 0.000 0.551 347 D N 6.132 126.562 120.400 0.050 0.000 2.943 347 D HA 0.170 4.786 4.640 -0.040 0.000 0.282 347 D C 0.304 176.631 176.300 0.044 0.000 1.148 347 D CA 0.874 54.921 54.000 0.078 0.000 1.006 347 D CB 0.659 41.512 40.800 0.088 0.000 1.168 347 D HN 0.448 nan 8.370 nan 0.000 0.450 348 R N -0.351 120.175 120.500 0.044 0.000 2.771 348 R HA 0.595 4.911 4.340 -0.040 0.000 0.274 348 R C -1.193 175.108 176.300 0.002 0.000 0.987 348 R CA -0.881 55.206 56.100 -0.023 0.000 0.908 348 R CB 1.854 32.101 30.300 -0.089 0.000 1.213 348 R HN -0.061 nan 8.270 nan 0.000 0.468 349 L N 1.334 122.503 121.223 -0.090 0.000 2.334 349 L HA 0.471 4.786 4.340 -0.040 0.000 0.272 349 L C -0.951 175.841 176.870 -0.130 0.000 1.020 349 L CA -0.486 54.347 54.840 -0.011 0.000 0.812 349 L CB 0.610 42.659 42.059 -0.017 0.000 1.264 349 L HN 0.460 nan 8.230 nan 0.000 0.439 350 Y N 2.310 122.648 120.300 0.063 0.000 2.426 350 Y HA 0.541 5.067 4.550 -0.041 0.000 0.325 350 Y C -0.450 175.597 175.900 0.244 0.000 0.989 350 Y CA -0.550 57.624 58.100 0.124 0.000 1.284 350 Y CB 1.031 39.550 38.460 0.098 0.000 1.104 350 Y HN 0.319 nan 8.280 nan 0.000 0.481 351 L N 2.903 124.326 121.223 0.333 0.000 2.399 351 L HA 0.649 4.965 4.340 -0.040 0.000 0.266 351 L C 0.515 177.623 176.870 0.396 0.000 1.114 351 L CA -0.116 55.021 54.840 0.495 0.000 0.804 351 L CB 1.303 43.540 42.059 0.297 0.000 1.146 351 L HN 0.729 nan 8.230 nan 0.000 0.451 352 S N -0.381 115.441 115.700 0.203 0.000 4.020 352 S HA 0.182 4.628 4.470 -0.040 0.000 0.201 352 S C -0.265 174.100 174.600 -0.393 0.000 1.194 352 S CA -0.492 57.642 58.200 -0.110 0.000 1.383 352 S CB 0.830 63.995 63.200 -0.059 0.000 1.745 352 S HN 0.420 nan 8.310 nan 0.000 0.739 353 S N 1.971 117.382 115.700 -0.483 0.000 2.448 353 S HA 0.536 4.982 4.470 -0.040 0.000 0.320 353 S C -1.578 172.769 174.600 -0.422 0.000 1.071 353 S CA -0.537 57.460 58.200 -0.338 0.000 1.113 353 S CB -0.434 62.709 63.200 -0.095 0.000 0.972 353 S HN 0.535 nan 8.310 nan 0.000 0.465 354 H N 4.535 123.678 119.070 0.120 0.000 2.800 354 H HA 0.392 4.924 4.556 -0.040 0.000 0.322 354 H C -0.123 175.361 175.328 0.259 0.000 0.979 354 H CA -0.624 55.535 56.048 0.186 0.000 1.277 354 H CB 0.898 30.764 29.762 0.174 0.000 1.484 354 H HN 0.521 nan 8.280 nan 0.000 0.512 355 R N 1.141 121.845 120.500 0.340 0.000 2.549 355 R HA 0.706 5.022 4.340 -0.040 0.000 0.267 355 R C 0.447 176.858 176.300 0.184 0.000 1.045 355 R CA -0.794 55.460 56.100 0.257 0.000 1.115 355 R CB 1.369 31.710 30.300 0.068 0.000 1.121 355 R HN 0.697 nan 8.270 nan 0.000 0.543 356 G N -0.429 108.291 108.800 -0.132 0.000 2.663 356 G HA2 0.515 4.451 3.960 -0.040 0.000 0.299 356 G HA3 0.515 4.451 3.960 -0.040 0.000 0.299 356 G C -1.464 173.073 174.900 -0.605 0.000 1.372 356 G CA -0.474 44.262 45.100 -0.608 0.000 0.781 356 G HN 0.526 nan 8.290 nan 0.000 0.491 357 V N -2.168 117.350 119.914 -0.659 0.000 2.925 357 V HA 0.829 4.925 4.120 -0.040 0.000 0.311 357 V C -0.924 174.924 176.094 -0.409 0.000 1.104 357 V CA -1.119 60.896 62.300 -0.474 0.000 0.954 357 V CB 1.727 33.283 31.823 -0.444 0.000 1.022 357 V HN 0.730 nan 8.190 nan 0.000 0.427 358 I N 3.884 124.287 120.570 -0.279 0.000 2.339 358 I HA 0.877 5.022 4.170 -0.040 0.000 0.290 358 I C 0.244 176.302 176.117 -0.098 0.000 0.994 358 I CA -0.349 60.836 61.300 -0.192 0.000 1.191 358 I CB 1.508 39.416 38.000 -0.153 0.000 1.343 358 I HN 1.113 nan 8.210 nan 0.000 0.458 359 A N 4.171 126.963 122.820 -0.046 0.000 2.577 359 A HA 0.510 4.806 4.320 -0.040 0.000 0.297 359 A C -0.651 176.948 177.584 0.026 0.000 1.060 359 A CA -0.528 51.517 52.037 0.013 0.000 0.697 359 A CB 1.091 20.133 19.000 0.071 0.000 1.281 359 A HN 0.757 nan 8.150 nan 0.000 0.402 360 D N 0.917 121.331 120.400 0.024 0.000 2.835 360 D HA -0.180 4.436 4.640 -0.040 0.000 0.230 360 D C 0.388 176.688 176.300 -0.000 0.000 1.130 360 D CA 1.854 55.867 54.000 0.021 0.000 0.738 360 D CB -0.956 39.868 40.800 0.041 0.000 1.090 360 D HN 1.101 nan 8.370 nan 0.000 0.433 361 N N -0.290 118.404 118.700 -0.010 0.000 2.776 361 N HA -0.254 4.461 4.740 -0.040 0.000 0.250 361 N C -0.530 174.962 175.510 -0.030 0.000 1.112 361 N CA 1.754 54.794 53.050 -0.017 0.000 0.733 361 N CB -0.516 37.966 38.487 -0.008 0.000 1.097 361 N HN 0.753 nan 8.380 nan 0.000 0.558 362 Q N -0.696 119.075 119.800 -0.049 0.000 2.345 362 Q HA 0.736 5.051 4.340 -0.040 0.000 0.275 362 Q C -1.507 174.413 176.000 -0.133 0.000 1.063 362 Q CA -0.476 55.282 55.803 -0.074 0.000 0.819 362 Q CB 1.665 30.354 28.738 -0.081 0.000 1.356 362 Q HN 0.290 nan 8.270 nan 0.000 0.418 363 A N 3.415 126.133 122.820 -0.170 0.000 2.305 363 A HA 0.707 5.002 4.320 -0.040 0.000 0.322 363 A C -1.099 176.223 177.584 -0.437 0.000 1.187 363 A CA -0.503 51.289 52.037 -0.407 0.000 0.825 363 A CB 0.957 19.677 19.000 -0.468 0.000 1.164 363 A HN 0.663 nan 8.150 nan 0.000 0.498 364 K N 1.430 121.460 120.400 -0.616 0.000 2.371 364 K HA 0.531 4.827 4.320 -0.040 0.000 0.251 364 K C -1.725 174.579 176.600 -0.493 0.000 0.934 364 K CA -0.465 55.605 56.287 -0.361 0.000 0.798 364 K CB 2.090 34.490 32.500 -0.167 0.000 1.204 364 K HN 0.767 nan 8.250 nan 0.000 0.427 365 W N 0.431 121.721 121.300 -0.015 0.000 3.217 365 W HA 0.486 5.121 4.660 -0.041 0.000 0.323 365 W C -1.065 175.466 176.519 0.019 0.000 1.216 365 W CA -0.775 56.572 57.345 0.002 0.000 1.194 365 W CB 2.171 31.617 29.460 -0.023 0.000 1.397 365 W HN 0.618 nan 8.180 nan 0.000 0.537 366 A N 2.414 125.408 122.820 0.289 0.000 2.330 366 A HA 0.856 5.152 4.320 -0.040 0.000 0.327 366 A C -0.862 176.779 177.584 0.095 0.000 1.155 366 A CA -0.568 51.607 52.037 0.230 0.000 0.803 366 A CB 1.542 20.732 19.000 0.316 0.000 1.208 366 A HN 0.850 nan 8.150 nan 0.000 0.477 367 V N -0.485 119.443 119.914 0.023 0.000 2.969 367 V HA 0.705 4.801 4.120 -0.040 0.000 0.304 367 V C -3.303 172.802 176.094 0.019 0.000 1.192 367 V CA -2.440 59.785 62.300 -0.125 0.000 0.962 367 V CB 1.767 33.359 31.823 -0.386 0.000 1.045 367 V HN 0.617 nan 8.190 nan 0.000 0.428 368 P HA 0.339 nan 4.420 nan 0.000 0.264 368 P C -0.385 177.002 177.300 0.144 0.000 1.179 368 P CA 0.726 63.896 63.100 0.117 0.000 0.763 368 P CB 0.354 32.248 31.700 0.323 0.000 0.806 369 T N 0.454 115.067 114.554 0.100 0.000 3.105 369 T HA 0.405 4.730 4.350 -0.040 0.000 0.321 369 T C -0.348 174.400 174.700 0.081 0.000 1.135 369 T CA -0.663 61.496 62.100 0.099 0.000 1.053 369 T CB 1.234 70.114 68.868 0.020 0.000 1.133 369 T HN 0.454 nan 8.240 nan 0.000 0.463 370 T N 1.816 116.444 114.554 0.124 0.000 2.847 370 T HA 0.790 5.116 4.350 -0.040 0.000 0.279 370 T C -0.152 174.592 174.700 0.074 0.000 0.984 370 T CA -0.600 61.560 62.100 0.099 0.000 0.988 370 T CB 0.777 69.716 68.868 0.119 0.000 1.040 370 T HN 0.615 nan 8.240 nan 0.000 0.528 371 R N -0.337 120.227 120.500 0.106 0.000 2.739 371 R HA 0.417 4.733 4.340 -0.040 0.000 0.271 371 R C 0.719 177.099 176.300 0.134 0.000 1.010 371 R CA -0.451 55.713 56.100 0.107 0.000 0.897 371 R CB 1.452 31.816 30.300 0.107 0.000 1.236 371 R HN 0.863 nan 8.270 nan 0.000 0.466 372 T N -3.024 111.602 114.554 0.119 0.000 3.194 372 T HA -0.015 4.311 4.350 -0.040 0.000 0.251 372 T C 0.421 175.185 174.700 0.106 0.000 1.132 372 T CA 0.558 62.721 62.100 0.105 0.000 1.028 372 T CB -0.301 68.632 68.868 0.109 0.000 0.976 372 T HN 0.666 nan 8.240 nan 0.000 0.535 373 D N 0.316 120.806 120.400 0.151 0.000 2.527 373 D HA 0.007 4.623 4.640 -0.040 0.000 0.224 373 D C 1.092 177.464 176.300 0.121 0.000 1.217 373 D CA -0.092 53.989 54.000 0.134 0.000 0.819 373 D CB -0.285 40.608 40.800 0.156 0.000 1.061 373 D HN 0.370 nan 8.370 nan 0.000 0.515 374 D N 1.396 121.894 120.400 0.164 0.000 2.228 374 D HA -0.244 4.372 4.640 -0.040 0.000 0.203 374 D C 1.449 177.684 176.300 -0.107 0.000 0.988 374 D CA 1.124 55.168 54.000 0.074 0.000 0.864 374 D CB 0.107 40.999 40.800 0.153 0.000 0.928 374 D HN 0.011 nan 8.370 nan 0.000 0.469 375 K N 0.169 120.532 120.400 -0.062 0.000 2.044 375 K HA 0.201 4.496 4.320 -0.040 0.000 0.204 375 K C 2.353 178.915 176.600 -0.063 0.000 1.045 375 K CA 0.307 56.549 56.287 -0.076 0.000 0.951 375 K CB -0.861 31.610 32.500 -0.048 0.000 0.738 375 K HN 0.145 nan 8.250 nan 0.000 0.443 376 L N 0.522 121.726 121.223 -0.032 0.000 1.997 376 L HA -0.260 4.056 4.340 -0.040 0.000 0.216 376 L C 2.395 179.235 176.870 -0.050 0.000 1.074 376 L CA 1.735 56.563 54.840 -0.020 0.000 0.763 376 L CB -0.242 41.825 42.059 0.012 0.000 0.890 376 L HN 0.150 nan 8.230 nan 0.000 0.434 377 R N -1.557 118.883 120.500 -0.099 0.000 2.275 377 R HA 0.066 4.382 4.340 -0.040 0.000 0.199 377 R C 1.203 177.342 176.300 -0.269 0.000 0.989 377 R CA 0.630 56.630 56.100 -0.166 0.000 1.016 377 R CB 0.314 30.508 30.300 -0.176 0.000 0.918 377 R HN 0.348 nan 8.270 nan 0.000 0.473 378 M N -1.911 117.525 119.600 -0.274 0.000 2.109 378 M HA 0.046 4.502 4.480 -0.040 0.000 0.372 378 M C 1.195 177.457 176.300 -0.064 0.000 0.840 378 M CA 0.208 55.366 55.300 -0.236 0.000 1.128 378 M CB 0.615 32.949 32.600 -0.443 0.000 2.136 378 M HN 0.027 nan 8.290 nan 0.000 0.723 379 E N 0.986 121.153 120.200 -0.055 0.000 2.118 379 E HA -0.160 4.165 4.350 -0.040 0.000 0.195 379 E C 1.282 177.943 176.600 0.102 0.000 0.992 379 E CA 2.186 58.597 56.400 0.017 0.000 0.804 379 E CB 0.372 30.067 29.700 -0.009 0.000 0.741 379 E HN 0.442 nan 8.360 nan 0.000 0.458 380 T N 0.138 114.722 114.554 0.051 0.000 2.701 380 T HA -0.205 4.121 4.350 -0.040 0.000 0.263 380 T C 2.099 176.837 174.700 0.063 0.000 1.040 380 T CA 1.121 63.251 62.100 0.050 0.000 1.147 380 T CB -0.918 67.962 68.868 0.020 0.000 0.865 380 T HN 0.341 nan 8.240 nan 0.000 0.426 381 c N 0.886 119.519 118.600 0.056 0.000 2.410 381 c HA -0.043 4.503 4.570 -0.040 0.000 0.281 381 c C 2.167 176.320 174.090 0.105 0.000 1.318 381 c CA 0.111 56.476 56.329 0.059 0.000 1.776 381 c CB -1.852 40.688 42.510 0.050 0.000 1.942 381 c HN 0.463 nan 8.230 nan 0.000 0.508 382 F N 2.075 122.017 119.950 -0.013 0.000 1.990 382 F HA -0.065 4.438 4.527 -0.041 0.000 0.293 382 F C 2.520 178.318 175.800 -0.004 0.000 1.216 382 F CA 2.273 60.274 58.000 0.002 0.000 1.155 382 F CB -1.145 37.855 39.000 -0.000 0.000 0.979 382 F HN 0.319 nan 8.300 nan 0.000 0.487 383 Q N -0.219 119.522 119.800 -0.098 0.000 2.290 383 Q HA -0.277 4.039 4.340 -0.040 0.000 0.211 383 Q C 1.825 177.723 176.000 -0.170 0.000 0.991 383 Q CA 1.839 57.511 55.803 -0.219 0.000 0.893 383 Q CB -0.765 27.993 28.738 0.034 0.000 0.913 383 Q HN 0.503 nan 8.270 nan 0.000 0.428 384 Q N -0.173 119.573 119.800 -0.089 0.000 2.436 384 Q HA 0.071 4.387 4.340 -0.040 0.000 0.209 384 Q C 1.605 177.545 176.000 -0.100 0.000 0.965 384 Q CA 1.222 56.982 55.803 -0.073 0.000 0.910 384 Q CB 0.118 28.835 28.738 -0.034 0.000 0.980 384 Q HN 0.578 nan 8.270 nan 0.000 0.491 385 A N -1.582 121.150 122.820 -0.146 0.000 2.169 385 A HA -0.008 4.287 4.320 -0.040 0.000 0.210 385 A C 2.121 179.580 177.584 -0.208 0.000 1.168 385 A CA 0.180 52.129 52.037 -0.146 0.000 0.813 385 A CB -0.130 18.801 19.000 -0.115 0.000 0.861 385 A HN 0.373 nan 8.150 nan 0.000 0.481 386 c N -0.704 117.722 118.600 -0.289 0.000 2.551 386 c HA 0.166 4.712 4.570 -0.040 0.000 0.277 386 c C 2.391 176.369 174.090 -0.187 0.000 1.349 386 c CA 0.466 56.619 56.329 -0.294 0.000 1.750 386 c CB -0.606 41.649 42.510 -0.425 0.000 2.058 386 c HN 0.548 nan 8.230 nan 0.000 0.518 387 K N 0.799 121.110 120.400 -0.147 0.000 2.365 387 K HA 0.035 4.331 4.320 -0.040 0.000 0.199 387 K C 1.318 177.866 176.600 -0.086 0.000 1.045 387 K CA 0.539 56.769 56.287 -0.095 0.000 0.962 387 K CB -0.182 32.276 32.500 -0.070 0.000 0.759 387 K HN 0.553 nan 8.250 nan 0.000 0.469 388 G N 1.678 110.416 108.800 -0.103 0.000 2.647 388 G HA2 -0.064 3.872 3.960 -0.040 0.000 0.271 388 G HA3 -0.064 3.872 3.960 -0.040 0.000 0.271 388 G C -0.474 174.372 174.900 -0.090 0.000 1.300 388 G CA -0.467 44.581 45.100 -0.087 0.000 0.997 388 G HN 0.131 nan 8.290 nan 0.000 0.533 389 K N 0.423 120.782 120.400 -0.068 0.000 2.184 389 K HA 0.410 4.706 4.320 -0.040 0.000 0.259 389 K C -0.278 176.282 176.600 -0.067 0.000 1.119 389 K CA -0.004 56.251 56.287 -0.054 0.000 0.991 389 K CB 0.403 32.887 32.500 -0.026 0.000 1.522 389 K HN 0.425 nan 8.250 nan 0.000 0.405 390 I N 0.393 120.886 120.570 -0.128 0.000 4.840 390 I HA -0.195 3.951 4.170 -0.040 0.000 0.404 390 I C 1.082 177.053 176.117 -0.244 0.000 1.003 390 I CA -0.041 61.112 61.300 -0.245 0.000 1.471 390 I CB 0.204 37.918 38.000 -0.476 0.000 2.537 390 I HN 0.286 nan 8.210 nan 0.000 0.786 391 Q N 1.374 121.075 119.800 -0.165 0.000 2.195 391 Q HA -0.393 3.923 4.340 -0.040 0.000 0.220 391 Q C 2.142 178.076 176.000 -0.110 0.000 1.070 391 Q CA 3.802 59.528 55.803 -0.129 0.000 0.945 391 Q CB -1.160 27.530 28.738 -0.079 0.000 1.085 391 Q HN 0.741 nan 8.270 nan 0.000 0.452 392 T N -0.756 113.756 114.554 -0.071 0.000 2.624 392 T HA -0.179 4.147 4.350 -0.040 0.000 0.268 392 T C 1.633 176.322 174.700 -0.019 0.000 1.041 392 T CA 1.718 63.802 62.100 -0.027 0.000 1.159 392 T CB -0.268 68.604 68.868 0.006 0.000 0.863 392 T HN 0.133 nan 8.240 nan 0.000 0.434 393 L N 1.582 122.784 121.223 -0.036 0.000 2.313 393 L HA 0.190 4.506 4.340 -0.040 0.000 0.214 393 L C 2.820 179.680 176.870 -0.017 0.000 1.119 393 L CA 0.715 55.568 54.840 0.020 0.000 0.809 393 L CB -1.622 40.532 42.059 0.159 0.000 0.933 393 L HN 0.699 nan 8.230 nan 0.000 0.449 394 c N -1.661 116.864 118.600 -0.126 0.000 2.578 394 c HA 0.343 4.889 4.570 -0.040 0.000 0.285 394 c C 1.132 175.202 174.090 -0.033 0.000 1.297 394 c CA -0.357 55.908 56.329 -0.108 0.000 1.690 394 c CB -0.897 41.446 42.510 -0.278 0.000 1.773 394 c HN 0.382 nan 8.230 nan 0.000 0.594 395 E N 1.274 121.474 120.200 0.001 0.000 3.640 395 E HA 0.212 4.537 4.350 -0.040 0.000 0.157 395 E C -0.996 175.630 176.600 0.043 0.000 0.974 395 E CA 0.151 56.572 56.400 0.037 0.000 1.465 395 E CB -0.690 29.019 29.700 0.015 0.000 1.098 395 E HN 0.679 nan 8.360 nan 0.000 0.414 396 N N 1.099 119.833 118.700 0.056 0.000 2.751 396 N HA 0.239 4.955 4.740 -0.040 0.000 0.238 396 N C -2.700 172.865 175.510 0.091 0.000 1.351 396 N CA -1.328 51.761 53.050 0.064 0.000 0.751 396 N CB 1.298 39.815 38.487 0.051 0.000 1.342 396 N HN -0.093 nan 8.380 nan 0.000 0.540 397 P HA -0.068 nan 4.420 nan 0.000 0.272 397 P C 0.084 177.472 177.300 0.148 0.000 1.210 397 P CA 0.544 63.725 63.100 0.135 0.000 0.789 397 P CB 0.664 32.428 31.700 0.107 0.000 0.849 398 E N -1.390 118.932 120.200 0.203 0.000 2.534 398 E HA 0.071 4.397 4.350 -0.040 0.000 0.179 398 E C -1.125 175.666 176.600 0.320 0.000 0.916 398 E CA 0.008 56.534 56.400 0.211 0.000 1.354 398 E CB 0.196 30.008 29.700 0.187 0.000 1.321 398 E HN 0.409 nan 8.360 nan 0.000 0.663 399 W N 0.907 122.258 121.300 0.085 0.000 3.097 399 W HA 0.597 5.233 4.660 -0.039 0.000 0.335 399 W C 0.781 177.324 176.519 0.041 0.000 1.114 399 W CA -0.146 57.244 57.345 0.074 0.000 1.231 399 W CB 1.057 30.570 29.460 0.089 0.000 1.388 399 W HN -0.059 nan 8.180 nan 0.000 0.485 400 A N 6.405 129.092 122.820 -0.222 0.000 1.908 400 A HA -0.090 4.206 4.320 -0.040 0.000 0.218 400 A C -0.716 176.584 177.584 -0.472 0.000 1.181 400 A CA 2.224 54.113 52.037 -0.247 0.000 0.627 400 A CB -1.657 17.295 19.000 -0.079 0.000 0.818 400 A HN 0.525 nan 8.150 nan 0.000 0.445 401 P HA -0.166 nan 4.420 nan 0.000 0.214 401 P C 1.353 178.330 177.300 -0.537 0.000 1.163 401 P CA 1.069 63.482 63.100 -1.145 0.000 0.889 401 P CB -0.206 30.340 31.700 -1.924 0.000 0.790 402 L N -1.040 119.964 121.223 -0.364 0.000 2.275 402 L HA -0.109 4.207 4.340 -0.040 0.000 0.215 402 L C 2.183 179.027 176.870 -0.045 0.000 1.119 402 L CA 1.295 56.088 54.840 -0.078 0.000 0.790 402 L CB -0.752 41.402 42.059 0.158 0.000 0.919 402 L HN -0.014 nan 8.230 nan 0.000 0.443 403 K N -0.580 119.779 120.400 -0.068 0.000 2.217 403 K HA -0.120 4.175 4.320 -0.040 0.000 0.202 403 K C 0.918 177.501 176.600 -0.029 0.000 1.051 403 K CA 0.728 57.004 56.287 -0.018 0.000 0.952 403 K CB -0.078 32.417 32.500 -0.008 0.000 0.736 403 K HN 0.084 nan 8.250 nan 0.000 0.453 404 D N 1.868 122.230 120.400 -0.063 0.000 2.676 404 D HA -0.017 4.599 4.640 -0.040 0.000 0.239 404 D C -0.465 175.797 176.300 -0.064 0.000 1.213 404 D CA -0.106 53.866 54.000 -0.047 0.000 0.835 404 D CB -0.974 39.804 40.800 -0.037 0.000 1.009 404 D HN 0.288 nan 8.370 nan 0.000 0.479 405 N N -0.041 118.622 118.700 -0.062 0.000 2.651 405 N HA -0.302 4.414 4.740 -0.040 0.000 0.249 405 N C -0.317 175.093 175.510 -0.166 0.000 1.054 405 N CA 0.555 53.548 53.050 -0.095 0.000 0.765 405 N CB -0.570 37.880 38.487 -0.061 0.000 0.988 405 N HN 0.102 nan 8.380 nan 0.000 0.543 406 R N -0.030 120.373 120.500 -0.162 0.000 2.410 406 R HA 0.468 4.783 4.340 -0.040 0.000 0.288 406 R C -0.063 176.113 176.300 -0.206 0.000 1.051 406 R CA -0.861 55.141 56.100 -0.165 0.000 1.021 406 R CB 1.104 31.321 30.300 -0.137 0.000 1.032 406 R HN 0.340 nan 8.270 nan 0.000 0.481 407 I N 4.033 124.502 120.570 -0.168 0.000 2.378 407 I HA 0.347 4.492 4.170 -0.040 0.000 0.291 407 I C -2.364 173.818 176.117 0.109 0.000 0.992 407 I CA -2.669 58.587 61.300 -0.074 0.000 1.154 407 I CB 1.716 39.608 38.000 -0.180 0.000 1.315 407 I HN 0.398 nan 8.210 nan 0.000 0.448 408 P HA 0.390 nan 4.420 nan 0.000 0.275 408 P C -1.188 176.265 177.300 0.255 0.000 1.266 408 P CA -0.371 62.819 63.100 0.149 0.000 0.793 408 P CB 0.705 32.504 31.700 0.165 0.000 1.074 409 S N -1.338 114.422 115.700 0.100 0.000 2.851 409 S HA 0.550 4.995 4.470 -0.040 0.000 0.313 409 S C -1.395 173.208 174.600 0.005 0.000 1.163 409 S CA -0.705 57.528 58.200 0.054 0.000 0.850 409 S CB 0.416 63.364 63.200 -0.420 0.000 1.245 409 S HN 0.267 nan 8.310 nan 0.000 0.558 410 Y N 0.780 121.149 120.300 0.115 0.000 2.434 410 Y HA 0.544 5.069 4.550 -0.041 0.000 0.341 410 Y C 1.111 177.105 175.900 0.156 0.000 0.965 410 Y CA -0.381 57.835 58.100 0.194 0.000 1.205 410 Y CB 1.001 39.624 38.460 0.271 0.000 1.121 410 Y HN 0.926 nan 8.280 nan 0.000 0.507 411 G N 2.675 111.563 108.800 0.147 0.000 2.355 411 G HA2 0.431 4.367 3.960 -0.040 0.000 0.276 411 G HA3 0.431 4.367 3.960 -0.040 0.000 0.276 411 G C -0.930 174.009 174.900 0.066 0.000 1.198 411 G CA -0.352 44.768 45.100 0.032 0.000 0.876 411 G HN 0.438 nan 8.290 nan 0.000 0.478 412 V N 4.147 124.046 119.914 -0.024 0.000 2.334 412 V HA 0.247 4.343 4.120 -0.040 0.000 0.281 412 V C -0.358 175.700 176.094 -0.061 0.000 1.016 412 V CA -0.710 61.599 62.300 0.015 0.000 0.832 412 V CB 1.236 33.094 31.823 0.058 0.000 0.999 412 V HN 0.527 nan 8.190 nan 0.000 0.439 413 L N 5.440 126.669 121.223 0.011 0.000 2.265 413 L HA 0.518 4.834 4.340 -0.040 0.000 0.288 413 L C 0.515 177.415 176.870 0.050 0.000 1.058 413 L CA 0.632 55.469 54.840 -0.005 0.000 0.809 413 L CB 1.461 43.523 42.059 0.004 0.000 1.179 413 L HN 0.776 nan 8.230 nan 0.000 0.429 414 S N 2.390 118.063 115.700 -0.045 0.000 2.482 414 S HA 0.879 5.325 4.470 -0.040 0.000 0.303 414 S C -0.555 174.025 174.600 -0.033 0.000 1.091 414 S CA -0.866 57.297 58.200 -0.062 0.000 1.057 414 S CB 2.205 65.305 63.200 -0.167 0.000 1.031 414 S HN 0.189 nan 8.310 nan 0.000 0.485 415 V N 2.177 122.093 119.914 0.003 0.000 2.569 415 V HA 0.371 4.467 4.120 -0.040 0.000 0.301 415 V C -0.843 175.250 176.094 -0.002 0.000 1.044 415 V CA -0.706 61.607 62.300 0.021 0.000 0.874 415 V CB 1.874 33.762 31.823 0.108 0.000 1.002 415 V HN 1.027 nan 8.190 nan 0.000 0.424 416 D N 3.731 124.122 120.400 -0.015 0.000 2.304 416 D HA 0.288 4.903 4.640 -0.040 0.000 0.250 416 D C 0.649 176.950 176.300 0.001 0.000 1.107 416 D CA -0.216 53.774 54.000 -0.016 0.000 0.885 416 D CB 1.843 42.630 40.800 -0.021 0.000 1.192 416 D HN 0.447 nan 8.370 nan 0.000 0.436 417 L N 2.013 123.236 121.223 -0.001 0.000 2.513 417 L HA 0.030 4.346 4.340 -0.040 0.000 0.222 417 L C 1.390 178.264 176.870 0.006 0.000 1.096 417 L CA 0.025 54.870 54.840 0.008 0.000 0.857 417 L CB 0.030 42.091 42.059 0.004 0.000 1.026 417 L HN 0.253 nan 8.230 nan 0.000 0.469 418 S N 2.789 118.490 115.700 0.002 0.000 2.507 418 S HA 0.088 4.534 4.470 -0.040 0.000 0.299 418 S C 0.818 175.421 174.600 0.006 0.000 1.214 418 S CA -0.583 57.618 58.200 0.003 0.000 1.137 418 S CB -0.219 62.981 63.200 0.001 0.000 1.009 418 S HN 0.278 nan 8.310 nan 0.000 0.512 419 L N 4.692 125.919 121.223 0.008 0.000 2.597 419 L HA 0.196 4.512 4.340 -0.040 0.000 0.261 419 L C 0.852 177.727 176.870 0.009 0.000 1.389 419 L CA -0.376 54.470 54.840 0.010 0.000 1.203 419 L CB -1.910 40.155 42.059 0.010 0.000 1.401 419 L HN 0.483 nan 8.230 nan 0.000 0.443 420 T N 0.384 114.943 114.554 0.008 0.000 2.753 420 T HA 0.243 4.569 4.350 -0.040 0.000 0.309 420 T C 1.519 176.226 174.700 0.011 0.000 1.043 420 T CA 0.036 62.141 62.100 0.007 0.000 0.964 420 T CB 1.286 70.157 68.868 0.004 0.000 1.206 420 T HN 0.344 nan 8.240 nan 0.000 0.528 421 V N 0.608 120.527 119.914 0.010 0.000 2.488 421 V HA 0.120 4.216 4.120 -0.040 0.000 0.246 421 V C 1.289 177.392 176.094 0.015 0.000 1.046 421 V CA 1.050 63.358 62.300 0.013 0.000 1.053 421 V CB -0.623 31.207 31.823 0.011 0.000 0.679 421 V HN 0.735 nan 8.190 nan 0.000 0.458 422 E N 0.719 120.925 120.200 0.010 0.000 2.651 422 E HA 0.353 4.679 4.350 -0.040 0.000 0.213 422 E C 0.118 176.722 176.600 0.008 0.000 1.028 422 E CA -0.492 55.914 56.400 0.009 0.000 1.183 422 E CB -0.167 29.535 29.700 0.003 0.000 1.188 422 E HN 0.417 nan 8.360 nan 0.000 0.444 423 L N 1.283 122.514 121.223 0.013 0.000 2.693 423 L HA -0.115 4.201 4.340 -0.040 0.000 0.292 423 L C 0.602 177.479 176.870 0.011 0.000 1.243 423 L CA 1.299 56.147 54.840 0.013 0.000 0.903 423 L CB 0.105 42.179 42.059 0.025 0.000 1.160 423 L HN 0.043 nan 8.230 nan 0.000 0.496 424 K N 3.500 123.897 120.400 -0.005 0.000 2.480 424 K HA 0.609 4.905 4.320 -0.040 0.000 0.258 424 K C -1.029 175.547 176.600 -0.039 0.000 0.990 424 K CA -0.820 55.456 56.287 -0.019 0.000 0.857 424 K CB 2.339 34.820 32.500 -0.031 0.000 1.384 424 K HN 0.387 nan 8.250 nan 0.000 0.446 425 I N 3.150 123.675 120.570 -0.074 0.000 2.330 425 I HA 0.251 4.397 4.170 -0.040 0.000 0.286 425 I C -0.782 175.252 176.117 -0.139 0.000 1.025 425 I CA -0.929 60.297 61.300 -0.124 0.000 1.197 425 I CB 1.010 38.864 38.000 -0.244 0.000 1.358 425 I HN 0.263 nan 8.210 nan 0.000 0.467 426 K N 7.048 127.376 120.400 -0.121 0.000 2.143 426 K HA 0.651 4.947 4.320 -0.040 0.000 0.272 426 K C -0.514 175.991 176.600 -0.158 0.000 1.001 426 K CA -0.214 55.992 56.287 -0.134 0.000 0.915 426 K CB 1.350 33.775 32.500 -0.125 0.000 1.047 426 K HN 0.472 nan 8.250 nan 0.000 0.458 427 I N 0.755 121.222 120.570 -0.171 0.000 2.562 427 I HA 0.685 4.831 4.170 -0.040 0.000 0.301 427 I C -0.421 175.552 176.117 -0.239 0.000 1.003 427 I CA -1.349 59.837 61.300 -0.191 0.000 1.127 427 I CB 2.066 39.962 38.000 -0.174 0.000 1.304 427 I HN 0.588 nan 8.210 nan 0.000 0.446 428 A N 3.551 126.175 122.820 -0.328 0.000 2.393 428 A HA 0.824 5.120 4.320 -0.040 0.000 0.306 428 A C -0.473 176.690 177.584 -0.702 0.000 1.050 428 A CA -0.478 51.243 52.037 -0.526 0.000 0.724 428 A CB 1.719 20.325 19.000 -0.658 0.000 1.248 428 A HN 0.814 nan 8.150 nan 0.000 0.424 429 S N 0.652 115.969 115.700 -0.638 0.000 2.599 429 S HA 0.968 5.414 4.470 -0.040 0.000 0.287 429 S C -0.240 174.304 174.600 -0.092 0.000 1.105 429 S CA -0.196 57.774 58.200 -0.383 0.000 0.899 429 S CB 1.890 64.964 63.200 -0.211 0.000 1.100 429 S HN 2.296 nan 8.310 nan 0.000 0.482 430 G N 0.450 109.477 108.800 0.379 0.000 2.616 430 G HA2 0.548 4.484 3.960 -0.040 0.000 0.294 430 G HA3 0.548 4.484 3.960 -0.040 0.000 0.294 430 G C -1.447 173.556 174.900 0.172 0.000 1.489 430 G CA -0.869 44.471 45.100 0.401 0.000 0.836 430 G HN 0.542 nan 8.290 nan 0.000 0.527 431 F N 0.204 120.333 119.950 0.298 0.000 2.368 431 F HA 0.789 5.292 4.527 -0.041 0.000 0.315 431 F C 1.299 177.222 175.800 0.205 0.000 1.145 431 F CA 1.039 59.216 58.000 0.294 0.000 1.095 431 F CB 1.907 41.035 39.000 0.214 0.000 1.286 431 F HN 0.849 nan 8.300 nan 0.000 0.530 432 G N -0.457 108.637 108.800 0.489 0.000 2.450 432 G HA2 0.335 4.271 3.960 -0.040 0.000 0.273 432 G HA3 0.335 4.271 3.960 -0.040 0.000 0.273 432 G C -3.120 171.987 174.900 0.344 0.000 1.221 432 G CA -0.896 44.338 45.100 0.223 0.000 0.900 432 G HN 0.233 nan 8.290 nan 0.000 0.483 433 P HA 0.163 nan 4.420 nan 0.000 0.250 433 P C 0.552 178.118 177.300 0.443 0.000 1.161 433 P CA -0.002 63.292 63.100 0.324 0.000 0.863 433 P CB 0.042 31.884 31.700 0.236 0.000 0.827 434 L N 4.654 126.104 121.223 0.380 0.000 2.747 434 L HA -0.098 4.218 4.340 -0.040 0.000 0.286 434 L C 0.223 177.301 176.870 0.346 0.000 1.216 434 L CA 0.637 55.694 54.840 0.362 0.000 0.930 434 L CB -0.065 42.176 42.059 0.303 0.000 1.216 434 L HN 0.275 nan 8.230 nan 0.000 0.486 435 I N 3.431 124.192 120.570 0.319 0.000 2.793 435 I HA 0.376 4.522 4.170 -0.040 0.000 0.313 435 I C 0.974 177.307 176.117 0.360 0.000 0.998 435 I CA -0.143 61.320 61.300 0.272 0.000 1.140 435 I CB 1.624 39.686 38.000 0.103 0.000 1.327 435 I HN 0.686 nan 8.210 nan 0.000 0.491 436 T N -2.536 112.212 114.554 0.324 0.000 3.191 436 T HA 0.163 4.488 4.350 -0.040 0.000 0.285 436 T C -0.161 174.642 174.700 0.172 0.000 0.887 436 T CA -0.160 62.180 62.100 0.400 0.000 0.881 436 T CB -0.144 68.965 68.868 0.401 0.000 1.217 436 T HN 0.821 nan 8.240 nan 0.000 0.591 437 H N -1.036 117.582 119.070 -0.753 0.000 3.038 437 H HA 0.619 5.151 4.556 -0.041 0.000 0.362 437 H C -0.179 174.115 175.328 -1.724 0.000 1.167 437 H CA -0.860 54.423 56.048 -1.274 0.000 1.197 437 H CB 1.288 30.753 29.762 -0.495 0.000 1.840 437 H HN 0.130 nan 8.280 nan 0.000 0.540 438 G N 1.166 108.743 108.800 -2.038 0.000 3.882 438 G HA2 0.162 4.097 3.960 -0.040 0.000 0.283 438 G HA3 0.162 4.097 3.960 -0.040 0.000 0.283 438 G C 0.311 175.022 174.900 -0.315 0.000 1.283 438 G CA -0.154 44.505 45.100 -0.735 0.000 1.402 438 G HN 0.532 nan 8.290 nan 0.000 0.618 439 S N -0.263 115.177 115.700 -0.433 0.000 2.428 439 S HA 0.339 4.785 4.470 -0.040 0.000 0.230 439 S C 1.304 175.846 174.600 -0.097 0.000 1.014 439 S CA 0.822 58.928 58.200 -0.156 0.000 0.957 439 S CB 0.190 63.381 63.200 -0.016 0.000 0.784 439 S HN 1.012 nan 8.310 nan 0.000 0.499 440 G N -0.062 108.671 108.800 -0.112 0.000 2.337 440 G HA2 0.439 4.375 3.960 -0.040 0.000 0.298 440 G HA3 0.439 4.375 3.960 -0.040 0.000 0.298 440 G C -1.718 173.253 174.900 0.118 0.000 1.335 440 G CA -0.786 44.295 45.100 -0.031 0.000 0.875 440 G HN 0.112 nan 8.290 nan 0.000 0.579 441 M N 1.454 121.222 119.600 0.281 0.000 2.522 441 M HA 0.260 4.715 4.480 -0.040 0.000 0.171 441 M C -2.021 174.519 176.300 0.400 0.000 0.944 441 M CA -0.603 54.911 55.300 0.357 0.000 0.844 441 M CB 1.022 33.841 32.600 0.365 0.000 2.871 441 M HN 0.557 nan 8.290 nan 0.000 0.391 442 D N 3.435 124.048 120.400 0.355 0.000 2.387 442 D HA 0.682 5.298 4.640 -0.040 0.000 0.255 442 D C -0.697 175.805 176.300 0.338 0.000 1.081 442 D CA -0.140 54.063 54.000 0.340 0.000 0.994 442 D CB 1.814 42.874 40.800 0.433 0.000 1.127 442 D HN 0.529 nan 8.370 nan 0.000 0.513 443 L N 1.063 122.375 121.223 0.148 0.000 2.410 443 L HA 0.413 4.729 4.340 -0.040 0.000 0.270 443 L C -1.318 175.486 176.870 -0.109 0.000 0.983 443 L CA -0.765 54.149 54.840 0.123 0.000 0.822 443 L CB 1.283 43.342 42.059 0.001 0.000 1.285 443 L HN 0.343 nan 8.230 nan 0.000 0.409 444 Y N 1.360 121.668 120.300 0.012 0.000 2.477 444 Y HA 0.337 4.862 4.550 -0.041 0.000 0.347 444 Y C -0.105 175.730 175.900 -0.108 0.000 0.981 444 Y CA -1.185 56.896 58.100 -0.031 0.000 1.033 444 Y CB 2.182 40.736 38.460 0.157 0.000 1.245 444 Y HN 0.380 nan 8.280 nan 0.000 0.455 445 K N 2.151 122.502 120.400 -0.082 0.000 2.472 445 K HA 0.082 4.378 4.320 -0.040 0.000 0.280 445 K C 0.366 177.124 176.600 0.263 0.000 1.028 445 K CA -0.044 56.289 56.287 0.076 0.000 1.045 445 K CB 0.393 32.946 32.500 0.088 0.000 0.902 445 K HN 0.753 nan 8.250 nan 0.000 0.478 446 S N 1.626 117.415 115.700 0.149 0.000 2.646 446 S HA 0.119 4.564 4.470 -0.040 0.000 0.273 446 S C 0.943 175.528 174.600 -0.025 0.000 1.168 446 S CA -0.639 57.530 58.200 -0.052 0.000 1.013 446 S CB 0.778 63.544 63.200 -0.725 0.000 1.098 446 S HN 0.625 nan 8.310 nan 0.000 0.544 447 N N -0.058 118.540 118.700 -0.169 0.000 2.446 447 N HA 0.022 4.737 4.740 -0.040 0.000 0.179 447 N C -0.493 174.858 175.510 -0.265 0.000 1.054 447 N CA 0.343 53.268 53.050 -0.209 0.000 0.905 447 N CB -0.561 37.787 38.487 -0.231 0.000 0.973 447 N HN 0.686 nan 8.380 nan 0.000 0.448 448 H N 0.430 119.430 119.070 -0.116 0.000 2.652 448 H HA 0.228 4.760 4.556 -0.040 0.000 0.298 448 H C -0.174 175.031 175.328 -0.205 0.000 1.076 448 H CA -0.637 55.310 56.048 -0.169 0.000 1.360 448 H CB 0.056 29.677 29.762 -0.236 0.000 1.421 448 H HN 0.113 nan 8.280 nan 0.000 0.464 449 N N 3.767 122.432 118.700 -0.058 0.000 2.293 449 N HA -0.151 4.564 4.740 -0.040 0.000 0.253 449 N C -0.031 175.284 175.510 -0.325 0.000 1.248 449 N CA 0.047 53.020 53.050 -0.128 0.000 0.845 449 N CB 0.235 38.674 38.487 -0.080 0.000 1.073 449 N HN 0.732 nan 8.380 nan 0.000 0.464 450 N N -0.925 117.469 118.700 -0.511 0.000 2.741 450 N HA -0.168 4.548 4.740 -0.040 0.000 0.250 450 N C -1.505 173.211 175.510 -1.323 0.000 1.115 450 N CA 0.495 52.869 53.050 -1.126 0.000 0.724 450 N CB -0.982 37.009 38.487 -0.826 0.000 1.090 450 N HN 0.155 nan 8.380 nan 0.000 0.558 451 V N 1.188 120.560 119.914 -0.904 0.000 2.638 451 V HA 0.520 4.616 4.120 -0.040 0.000 0.306 451 V C -0.682 175.155 176.094 -0.429 0.000 1.052 451 V CA -0.693 61.196 62.300 -0.685 0.000 0.885 451 V CB 2.103 33.654 31.823 -0.453 0.000 0.999 451 V HN 0.035 nan 8.190 nan 0.000 0.424 452 Y N 1.304 121.441 120.300 -0.272 0.000 2.485 452 Y HA 0.519 5.045 4.550 -0.040 0.000 0.345 452 Y C -0.375 175.401 175.900 -0.208 0.000 0.998 452 Y CA -2.217 55.801 58.100 -0.137 0.000 1.059 452 Y CB 1.605 40.155 38.460 0.150 0.000 1.234 452 Y HN 0.641 nan 8.280 nan 0.000 0.461 453 W N 4.496 125.938 121.300 0.237 0.000 2.356 453 W HA 0.479 5.115 4.660 -0.039 0.000 0.311 453 W C -0.246 176.399 176.519 0.209 0.000 1.328 453 W CA -0.336 57.084 57.345 0.125 0.000 1.251 453 W CB 0.535 30.023 29.460 0.047 0.000 1.280 453 W HN 0.246 nan 8.180 nan 0.000 0.524 454 L N 6.278 127.743 121.223 0.403 0.000 2.301 454 L HA 0.485 4.801 4.340 -0.040 0.000 0.278 454 L C 0.348 177.417 176.870 0.332 0.000 1.022 454 L CA -0.283 54.772 54.840 0.359 0.000 0.854 454 L CB 0.470 42.706 42.059 0.296 0.000 1.226 454 L HN 0.423 nan 8.230 nan 0.000 0.429 455 T N 2.619 117.373 114.554 0.334 0.000 2.943 455 T HA 0.672 4.998 4.350 -0.040 0.000 0.284 455 T C -0.230 174.628 174.700 0.263 0.000 1.015 455 T CA -0.684 61.571 62.100 0.259 0.000 1.042 455 T CB 1.767 70.748 68.868 0.189 0.000 1.055 455 T HN 0.447 nan 8.240 nan 0.000 0.500 456 I N 2.170 122.875 120.570 0.225 0.000 2.582 456 I HA 0.394 4.540 4.170 -0.040 0.000 0.292 456 I C -2.578 173.647 176.117 0.179 0.000 1.066 456 I CA -2.932 58.480 61.300 0.187 0.000 1.053 456 I CB 2.797 40.900 38.000 0.172 0.000 1.241 456 I HN 0.452 nan 8.210 nan 0.000 0.421 457 P HA 0.199 nan 4.420 nan 0.000 0.272 457 P C -2.598 174.805 177.300 0.172 0.000 1.230 457 P CA -1.249 61.938 63.100 0.146 0.000 0.788 457 P CB -0.088 31.681 31.700 0.116 0.000 0.949 458 P HA 0.177 nan 4.420 nan 0.000 0.276 458 P C -0.291 177.000 177.300 -0.015 0.000 1.235 458 P CA -0.193 62.909 63.100 0.004 0.000 0.772 458 P CB 0.194 31.863 31.700 -0.051 0.000 0.871 459 M N 4.182 123.685 119.600 -0.161 0.000 2.248 459 M HA -0.017 4.438 4.480 -0.040 0.000 0.343 459 M C 0.440 176.669 176.300 -0.120 0.000 1.243 459 M CA 0.094 55.292 55.300 -0.169 0.000 1.025 459 M CB -0.184 32.186 32.600 -0.383 0.000 1.759 459 M HN 0.219 nan 8.290 nan 0.000 0.452 460 K N 5.154 125.520 120.400 -0.056 0.000 2.321 460 K HA -0.194 4.102 4.320 -0.040 0.000 0.266 460 K C 0.452 177.012 176.600 -0.066 0.000 1.215 460 K CA 0.810 57.075 56.287 -0.037 0.000 1.225 460 K CB -0.905 31.591 32.500 -0.006 0.000 0.827 460 K HN 0.994 nan 8.250 nan 0.000 0.478 461 N N 1.745 120.399 118.700 -0.076 0.000 2.951 461 N HA -0.252 4.464 4.740 -0.040 0.000 0.218 461 N C -0.167 175.278 175.510 -0.109 0.000 0.858 461 N CA 1.734 54.737 53.050 -0.077 0.000 1.050 461 N CB -0.980 37.481 38.487 -0.044 0.000 1.012 461 N HN 0.563 nan 8.380 nan 0.000 0.611 462 L N 0.369 121.497 121.223 -0.159 0.000 2.357 462 L HA 0.584 4.900 4.340 -0.040 0.000 0.211 462 L C 1.297 177.943 176.870 -0.373 0.000 1.075 462 L CA 1.476 56.185 54.840 -0.218 0.000 0.830 462 L CB 0.156 42.081 42.059 -0.224 0.000 0.996 462 L HN 0.543 nan 8.230 nan 0.000 0.467 463 A N -1.301 121.272 122.820 -0.412 0.000 2.567 463 A HA 0.763 5.059 4.320 -0.040 0.000 0.289 463 A C -1.576 175.837 177.584 -0.285 0.000 1.177 463 A CA -0.520 51.246 52.037 -0.451 0.000 0.694 463 A CB 1.024 19.559 19.000 -0.776 0.000 1.292 463 A HN -0.086 nan 8.150 nan 0.000 0.425 464 L N 0.745 121.834 121.223 -0.224 0.000 2.346 464 L HA 0.613 4.929 4.340 -0.040 0.000 0.274 464 L C 0.984 177.804 176.870 -0.082 0.000 1.007 464 L CA -1.002 53.718 54.840 -0.201 0.000 0.818 464 L CB 1.649 43.532 42.059 -0.293 0.000 1.284 464 L HN 0.983 nan 8.230 nan 0.000 0.424 465 G N 1.117 109.891 108.800 -0.043 0.000 2.474 465 G HA2 0.267 4.203 3.960 -0.040 0.000 0.233 465 G HA3 0.267 4.203 3.960 -0.040 0.000 0.233 465 G C -0.203 174.853 174.900 0.260 0.000 1.278 465 G CA -0.168 45.003 45.100 0.119 0.000 0.861 465 G HN 0.468 nan 8.290 nan 0.000 0.567 466 V N 2.488 122.561 119.914 0.264 0.000 2.617 466 V HA 0.748 4.844 4.120 -0.040 0.000 0.298 466 V C -0.077 176.145 176.094 0.214 0.000 1.048 466 V CA -1.058 61.405 62.300 0.271 0.000 0.964 466 V CB 1.364 33.341 31.823 0.257 0.000 1.004 466 V HN 0.552 nan 8.190 nan 0.000 0.466 467 I N 5.713 126.354 120.570 0.117 0.000 2.448 467 I HA 0.490 4.636 4.170 -0.040 0.000 0.281 467 I C -0.395 175.815 176.117 0.155 0.000 1.027 467 I CA -0.488 60.858 61.300 0.076 0.000 1.111 467 I CB 1.358 39.275 38.000 -0.140 0.000 1.236 467 I HN 0.697 nan 8.210 nan 0.000 0.452 468 N N 3.374 122.190 118.700 0.194 0.000 2.643 468 N HA 0.587 5.302 4.740 -0.040 0.000 0.305 468 N C -0.377 175.237 175.510 0.174 0.000 1.283 468 N CA -0.440 52.691 53.050 0.135 0.000 0.946 468 N CB 1.379 39.870 38.487 0.007 0.000 1.149 468 N HN 0.491 nan 8.380 nan 0.000 0.600 469 T N -1.621 112.936 114.554 0.004 0.000 2.881 469 T HA 0.543 4.868 4.350 -0.040 0.000 0.290 469 T C -0.681 173.930 174.700 -0.147 0.000 1.000 469 T CA -0.709 61.320 62.100 -0.118 0.000 0.978 469 T CB 1.271 69.987 68.868 -0.254 0.000 0.997 469 T HN 0.240 nan 8.240 nan 0.000 0.443 470 L N 2.027 123.196 121.223 -0.090 0.000 2.282 470 L HA 0.639 4.955 4.340 -0.040 0.000 0.288 470 L C -0.258 176.514 176.870 -0.163 0.000 1.033 470 L CA -0.016 54.798 54.840 -0.044 0.000 0.807 470 L CB 0.876 43.073 42.059 0.230 0.000 1.209 470 L HN 0.817 nan 8.230 nan 0.000 0.423 471 E N 3.375 123.456 120.200 -0.199 0.000 2.288 471 E HA 0.409 4.734 4.350 -0.040 0.000 0.268 471 E C -1.186 175.381 176.600 -0.054 0.000 0.885 471 E CA -0.222 55.991 56.400 -0.312 0.000 0.767 471 E CB 1.639 31.156 29.700 -0.304 0.000 1.220 471 E HN 0.747 nan 8.360 nan 0.000 0.427 472 W N 2.701 123.934 121.300 -0.111 0.000 1.526 472 W HA 0.335 4.970 4.660 -0.041 0.000 0.218 472 W C -0.330 176.169 176.519 -0.032 0.000 0.797 472 W CA -0.207 57.129 57.345 -0.015 0.000 0.997 472 W CB 0.213 29.696 29.460 0.039 0.000 0.926 472 W HN 0.258 nan 8.180 nan 0.000 0.483 473 I N 2.473 122.942 120.570 -0.169 0.000 3.858 473 I HA 0.250 4.395 4.170 -0.040 0.000 0.325 473 I C -1.394 174.683 176.117 -0.067 0.000 1.403 473 I CA -0.520 60.718 61.300 -0.103 0.000 1.169 473 I CB -1.574 36.286 38.000 -0.235 0.000 1.077 473 I HN 0.031 nan 8.210 nan 0.000 0.403 474 P HA 0.240 nan 4.420 nan 0.000 0.333 474 P C 0.675 177.996 177.300 0.034 0.000 0.996 474 P CA 0.259 63.353 63.100 -0.010 0.000 1.466 474 P CB 1.389 33.068 31.700 -0.034 0.000 1.075 475 R N -1.502 119.028 120.500 0.050 0.000 2.906 475 R HA 0.568 4.883 4.340 -0.040 0.000 0.258 475 R C -1.520 174.883 176.300 0.172 0.000 1.156 475 R CA -0.881 55.283 56.100 0.108 0.000 0.996 475 R CB 0.591 30.940 30.300 0.083 0.000 1.259 475 R HN -0.123 nan 8.270 nan 0.000 0.462 476 F N 1.818 121.805 119.950 0.062 0.000 2.427 476 F HA 0.432 4.935 4.527 -0.041 0.000 0.352 476 F C -0.739 175.085 175.800 0.040 0.000 1.100 476 F CA 0.303 58.350 58.000 0.078 0.000 1.191 476 F CB 0.617 39.654 39.000 0.061 0.000 1.128 476 F HN 0.274 nan 8.300 nan 0.000 0.533 477 K N 6.914 126.961 120.400 -0.588 0.000 2.616 477 K HA 0.445 4.741 4.320 -0.040 0.000 0.255 477 K C -2.274 173.975 176.600 -0.586 0.000 0.995 477 K CA -0.724 55.240 56.287 -0.537 0.000 0.860 477 K CB 1.808 34.164 32.500 -0.240 0.000 1.264 477 K HN 0.606 nan 8.250 nan 0.000 0.451 478 V N 3.405 122.933 119.914 -0.642 0.000 2.472 478 V HA 0.747 4.843 4.120 -0.040 0.000 0.290 478 V C -1.086 174.794 176.094 -0.357 0.000 1.037 478 V CA 0.130 62.134 62.300 -0.494 0.000 0.908 478 V CB 1.542 32.980 31.823 -0.641 0.000 0.985 478 V HN 0.892 nan 8.190 nan 0.000 0.454 479 S N 5.605 121.141 115.700 -0.273 0.000 2.550 479 S HA 0.694 5.140 4.470 -0.040 0.000 0.270 479 S C -3.228 171.274 174.600 -0.164 0.000 1.145 479 S CA -1.484 56.592 58.200 -0.206 0.000 0.852 479 S CB 1.786 64.888 63.200 -0.162 0.000 1.119 479 S HN 0.583 nan 8.310 nan 0.000 0.465 480 P HA 0.223 nan 4.420 nan 0.000 0.268 480 P C -0.646 176.648 177.300 -0.010 0.000 1.208 480 P CA 0.123 63.099 63.100 -0.207 0.000 0.777 480 P CB 0.122 31.478 31.700 -0.574 0.000 0.875 481 Y N 1.383 121.614 120.300 -0.115 0.000 2.673 481 Y HA 0.457 4.982 4.550 -0.041 0.000 0.289 481 Y C -0.855 174.922 175.900 -0.205 0.000 0.975 481 Y CA 0.143 58.192 58.100 -0.086 0.000 1.163 481 Y CB 0.664 39.161 38.460 0.063 0.000 1.425 481 Y HN 0.188 nan 8.280 nan 0.000 0.588 482 L N -0.259 120.762 121.223 -0.338 0.000 2.724 482 L HA 0.230 4.546 4.340 -0.040 0.000 0.258 482 L C -0.667 175.928 176.870 -0.458 0.000 0.967 482 L CA -0.764 53.658 54.840 -0.696 0.000 0.891 482 L CB 1.753 43.086 42.059 -1.210 0.000 1.456 482 L HN 0.176 nan 8.230 nan 0.000 0.416 483 F N -0.883 119.022 119.950 -0.075 0.000 3.069 483 F HA -0.263 4.241 4.527 -0.039 0.000 0.285 483 F C 0.271 176.082 175.800 0.020 0.000 0.827 483 F CA 0.454 58.431 58.000 -0.037 0.000 1.108 483 F CB -1.775 37.197 39.000 -0.047 0.000 1.252 483 F HN 0.484 nan 8.300 nan 0.000 0.483 484 T N 0.008 114.650 114.554 0.147 0.000 2.907 484 T HA 0.724 5.049 4.350 -0.040 0.000 0.292 484 T C -0.189 174.623 174.700 0.187 0.000 1.043 484 T CA -0.474 61.734 62.100 0.180 0.000 1.003 484 T CB 2.783 71.758 68.868 0.178 0.000 1.084 484 T HN 0.294 nan 8.240 nan 0.000 0.483 485 V N -0.515 119.514 119.914 0.192 0.000 2.588 485 V HA 0.694 4.789 4.120 -0.040 0.000 0.304 485 V C -3.114 172.993 176.094 0.022 0.000 1.042 485 V CA -3.051 59.319 62.300 0.117 0.000 0.877 485 V CB 1.257 33.119 31.823 0.064 0.000 0.996 485 V HN 0.565 nan 8.190 nan 0.000 0.425 486 P HA 0.272 nan 4.420 nan 0.000 0.269 486 P C -0.205 176.958 177.300 -0.228 0.000 1.217 486 P CA -0.005 62.814 63.100 -0.468 0.000 0.783 486 P CB 0.368 31.872 31.700 -0.326 0.000 0.898 487 I N 0.102 120.535 120.570 -0.227 0.000 3.158 487 I HA 0.210 4.356 4.170 -0.040 0.000 0.344 487 I C 0.680 176.737 176.117 -0.100 0.000 1.459 487 I CA -0.683 60.548 61.300 -0.116 0.000 0.956 487 I CB -0.953 37.000 38.000 -0.078 0.000 1.793 487 I HN 0.347 nan 8.210 nan 0.000 0.522 488 K N 2.181 122.516 120.400 -0.108 0.000 2.600 488 K HA -0.127 4.168 4.320 -0.040 0.000 0.280 488 K C 0.372 176.943 176.600 -0.049 0.000 0.971 488 K CA 1.274 57.518 56.287 -0.072 0.000 1.053 488 K CB 0.277 32.742 32.500 -0.059 0.000 0.856 488 K HN 0.367 nan 8.250 nan 0.000 0.495 489 E N -0.508 119.671 120.200 -0.035 0.000 2.919 489 E HA -0.217 4.109 4.350 -0.040 0.000 0.299 489 E C -1.029 175.556 176.600 -0.024 0.000 0.951 489 E CA 0.550 56.935 56.400 -0.026 0.000 0.952 489 E CB -1.296 28.388 29.700 -0.026 0.000 1.465 489 E HN 0.590 nan 8.360 nan 0.000 0.407 490 A N 0.014 122.818 122.820 -0.026 0.000 2.806 490 A HA 0.596 4.892 4.320 -0.040 0.000 0.266 490 A C 1.102 178.682 177.584 -0.006 0.000 0.926 490 A CA 0.520 52.547 52.037 -0.018 0.000 1.068 490 A CB 0.260 19.241 19.000 -0.030 0.000 1.189 490 A HN 0.794 nan 8.150 nan 0.000 0.481 491 G N 0.262 109.060 108.800 -0.004 0.000 2.379 491 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.297 491 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.297 491 G C 0.463 175.369 174.900 0.011 0.000 1.004 491 G CA 1.522 46.624 45.100 0.004 0.000 0.921 491 G HN 1.452 nan 8.290 nan 0.000 0.511 492 E N -2.561 117.644 120.200 0.007 0.000 4.380 492 E HA -0.196 4.129 4.350 -0.040 0.000 0.319 492 E C -0.445 176.178 176.600 0.038 0.000 0.642 492 E CA 1.281 57.691 56.400 0.017 0.000 1.849 492 E CB -1.113 28.600 29.700 0.022 0.000 1.830 492 E HN 0.467 nan 8.360 nan 0.000 0.473 493 D N 0.220 120.650 120.400 0.050 0.000 2.386 493 D HA 0.426 5.042 4.640 -0.040 0.000 0.247 493 D C -1.645 174.728 176.300 0.120 0.000 1.336 493 D CA 0.210 54.274 54.000 0.106 0.000 0.976 493 D CB 1.246 42.107 40.800 0.102 0.000 1.257 493 D HN 0.249 nan 8.370 nan 0.000 0.570 494 c N 4.950 123.639 118.600 0.148 0.000 3.234 494 c HA 0.404 4.950 4.570 -0.040 0.000 0.439 494 c C -1.871 172.192 174.090 -0.044 0.000 0.946 494 c CA -0.353 56.039 56.329 0.104 0.000 1.193 494 c CB 0.308 42.828 42.510 0.017 0.000 1.579 494 c HN 0.728 nan 8.230 nan 0.000 0.614 495 H N 2.634 121.759 119.070 0.092 0.000 2.980 495 H HA 0.805 5.337 4.556 -0.041 0.000 0.367 495 H C -0.279 175.121 175.328 0.120 0.000 1.206 495 H CA -0.017 56.086 56.048 0.092 0.000 1.126 495 H CB 2.257 32.074 29.762 0.092 0.000 1.838 495 H HN 0.981 nan 8.280 nan 0.000 0.552 496 A N 1.982 124.935 122.820 0.221 0.000 2.475 496 A HA 0.569 4.865 4.320 -0.040 0.000 0.301 496 A C -2.911 174.803 177.584 0.217 0.000 1.059 496 A CA -1.721 50.432 52.037 0.194 0.000 0.710 496 A CB 1.648 20.710 19.000 0.104 0.000 1.288 496 A HN 0.266 nan 8.150 nan 0.000 0.408 497 P HA 0.199 nan 4.420 nan 0.000 0.269 497 P C -0.087 177.345 177.300 0.220 0.000 1.209 497 P CA 0.236 63.477 63.100 0.235 0.000 0.776 497 P CB 0.352 32.193 31.700 0.235 0.000 0.876 498 T N 3.208 117.849 114.554 0.144 0.000 2.933 498 T HA 0.054 4.379 4.350 -0.040 0.000 0.263 498 T C -0.095 174.636 174.700 0.051 0.000 0.925 498 T CA 0.631 62.791 62.100 0.100 0.000 1.156 498 T CB -1.414 67.490 68.868 0.061 0.000 0.916 498 T HN 0.179 nan 8.240 nan 0.000 0.601 499 Y N 2.951 123.236 120.300 -0.026 0.000 2.319 499 Y HA 0.390 4.916 4.550 -0.039 0.000 0.328 499 Y C 0.509 176.382 175.900 -0.044 0.000 1.133 499 Y CA -0.675 57.397 58.100 -0.047 0.000 1.265 499 Y CB 0.710 39.145 38.460 -0.041 0.000 1.218 499 Y HN 0.417 nan 8.280 nan 0.000 0.508 500 L N 6.316 127.551 121.223 0.019 0.000 2.309 500 L HA 0.421 4.737 4.340 -0.040 0.000 0.282 500 L C -2.127 174.761 176.870 0.029 0.000 1.036 500 L CA -2.220 52.616 54.840 -0.005 0.000 0.806 500 L CB 1.058 43.071 42.059 -0.076 0.000 1.220 500 L HN 0.476 nan 8.230 nan 0.000 0.429 501 P HA 0.044 nan 4.420 nan 0.000 0.265 501 P C -0.568 176.736 177.300 0.008 0.000 1.193 501 P CA -0.233 62.877 63.100 0.017 0.000 0.765 501 P CB 0.584 32.288 31.700 0.006 0.000 0.823 502 A N 3.169 125.998 122.820 0.015 0.000 2.524 502 A HA 0.094 4.390 4.320 -0.040 0.000 0.250 502 A C 0.944 178.529 177.584 0.001 0.000 1.078 502 A CA 0.004 52.047 52.037 0.010 0.000 0.761 502 A CB -0.365 18.645 19.000 0.017 0.000 1.012 502 A HN 0.736 nan 8.150 nan 0.000 0.500 503 E N 3.229 123.426 120.200 -0.005 0.000 2.812 503 E HA 0.060 4.386 4.350 -0.040 0.000 0.211 503 E C 0.512 177.109 176.600 -0.005 0.000 0.986 503 E CA 0.032 56.427 56.400 -0.008 0.000 1.119 503 E CB 0.126 29.817 29.700 -0.015 0.000 1.046 503 E HN 0.393 nan 8.360 nan 0.000 0.474 504 V N 2.589 122.503 119.914 -0.000 0.000 2.736 504 V HA -0.389 3.707 4.120 -0.040 0.000 0.262 504 V C 1.765 177.861 176.094 0.003 0.000 1.114 504 V CA 2.783 65.085 62.300 0.003 0.000 1.133 504 V CB -0.743 31.085 31.823 0.009 0.000 0.703 504 V HN 0.696 nan 8.190 nan 0.000 0.495 505 D N 0.835 121.236 120.400 0.002 0.000 3.818 505 D HA -0.302 4.313 4.640 -0.040 0.000 0.506 505 D C 1.489 177.791 176.300 0.004 0.000 1.227 505 D CA 2.722 56.723 54.000 0.001 0.000 1.422 505 D CB -1.403 39.395 40.800 -0.002 0.000 0.651 505 D HN 0.659 nan 8.370 nan 0.000 0.626 506 G N -0.968 107.833 108.800 0.003 0.000 3.815 506 G HA2 0.169 4.105 3.960 -0.040 0.000 0.265 506 G HA3 0.169 4.105 3.960 -0.040 0.000 0.265 506 G C -0.124 174.780 174.900 0.007 0.000 1.026 506 G CA 0.021 45.126 45.100 0.008 0.000 0.868 506 G HN 0.305 nan 8.290 nan 0.000 0.476 510 L N 0.686 121.980 121.223 0.119 0.000 2.415 510 L HA 0.681 4.996 4.340 -0.040 0.000 0.256 510 L C -1.288 175.632 176.870 0.083 0.000 1.010 510 L CA -0.871 54.019 54.840 0.083 0.000 0.826 510 L CB 2.618 44.717 42.059 0.067 0.000 1.405 510 L HN 0.955 nan 8.230 nan 0.000 0.410 511 S N -0.807 114.929 115.700 0.061 0.000 2.548 511 S HA 0.624 5.069 4.470 -0.040 0.000 0.276 511 S C -0.371 174.275 174.600 0.077 0.000 1.129 511 S CA -0.570 57.667 58.200 0.062 0.000 0.931 511 S CB 1.800 65.019 63.200 0.031 0.000 1.068 511 S HN 0.725 nan 8.310 nan 0.000 0.480 512 S N 2.125 117.881 115.700 0.094 0.000 2.587 512 S HA 0.280 4.725 4.470 -0.040 0.000 0.252 512 S C 0.439 175.118 174.600 0.132 0.000 1.282 512 S CA -0.505 57.766 58.200 0.119 0.000 0.977 512 S CB -0.524 62.758 63.200 0.137 0.000 1.015 512 S HN 0.983 nan 8.310 nan 0.000 0.557 513 N N -0.105 118.692 118.700 0.161 0.000 2.413 513 N HA 0.252 4.968 4.740 -0.040 0.000 0.266 513 N C -1.084 174.546 175.510 0.201 0.000 1.238 513 N CA -0.720 52.437 53.050 0.177 0.000 0.972 513 N CB 0.446 39.051 38.487 0.198 0.000 1.210 513 N HN 0.677 nan 8.380 nan 0.000 0.547 514 L N 1.092 122.441 121.223 0.210 0.000 2.276 514 L HA 0.294 4.610 4.340 -0.040 0.000 0.286 514 L C -0.467 176.489 176.870 0.143 0.000 1.024 514 L CA -0.961 53.998 54.840 0.199 0.000 0.826 514 L CB 1.160 43.328 42.059 0.183 0.000 1.211 514 L HN 0.520 nan 8.230 nan 0.000 0.422 515 V N 4.111 124.095 119.914 0.117 0.000 2.394 515 V HA 0.454 4.550 4.120 -0.040 0.000 0.282 515 V C 0.094 176.001 176.094 -0.311 0.000 1.031 515 V CA -0.646 61.619 62.300 -0.058 0.000 0.881 515 V CB 1.510 33.469 31.823 0.227 0.000 0.982 515 V HN 0.459 nan 8.190 nan 0.000 0.451 516 I N 6.429 126.391 120.570 -1.013 0.000 2.278 516 I HA 0.260 4.405 4.170 -0.040 0.000 0.296 516 I C 0.439 176.433 176.117 -0.206 0.000 1.121 516 I CA -0.185 60.765 61.300 -0.582 0.000 1.267 516 I CB 0.433 38.022 38.000 -0.684 0.000 1.447 516 I HN 0.658 nan 8.210 nan 0.000 0.509 517 L N 8.634 129.834 121.223 -0.039 0.000 2.540 517 L HA 0.043 4.359 4.340 -0.040 0.000 0.276 517 L C -1.706 175.212 176.870 0.081 0.000 1.212 517 L CA -1.143 53.733 54.840 0.060 0.000 0.893 517 L CB -0.215 41.868 42.059 0.040 0.000 1.138 517 L HN 0.335 nan 8.230 nan 0.000 0.491 518 P HA 0.025 nan 4.420 nan 0.000 0.260 518 P C -0.274 177.085 177.300 0.098 0.000 1.172 518 P CA 0.290 63.470 63.100 0.134 0.000 0.760 518 P CB 0.473 32.256 31.700 0.138 0.000 0.773 519 G N 2.312 111.169 108.800 0.095 0.000 2.759 519 G HA2 0.258 4.194 3.960 -0.040 0.000 0.297 519 G HA3 0.258 4.194 3.960 -0.040 0.000 0.297 519 G C 0.046 174.984 174.900 0.063 0.000 1.434 519 G CA -0.498 44.645 45.100 0.071 0.000 0.980 519 G HN 0.186 nan 8.290 nan 0.000 0.531 520 Q N -0.021 119.808 119.800 0.048 0.000 2.368 520 Q HA 0.108 4.424 4.340 -0.040 0.000 0.210 520 Q C 0.372 176.393 176.000 0.034 0.000 0.982 520 Q CA 1.801 57.624 55.803 0.035 0.000 0.884 520 Q CB 0.073 28.831 28.738 0.034 0.000 0.933 520 Q HN 0.800 nan 8.270 nan 0.000 0.460 521 D N -2.983 117.447 120.400 0.051 0.000 2.728 521 D HA 0.005 4.620 4.640 -0.040 0.000 0.249 521 D C -0.841 175.504 176.300 0.074 0.000 1.225 521 D CA -0.836 53.206 54.000 0.070 0.000 0.748 521 D CB 0.094 40.939 40.800 0.075 0.000 1.326 521 D HN -0.127 nan 8.370 nan 0.000 0.426 522 L N 0.578 121.852 121.223 0.084 0.000 2.987 522 L HA -0.139 4.177 4.340 -0.040 0.000 0.308 522 L C -0.640 176.234 176.870 0.007 0.000 1.140 522 L CA 1.829 56.639 54.840 -0.050 0.000 0.889 522 L CB -1.114 40.872 42.059 -0.121 0.000 1.285 522 L HN 0.602 nan 8.230 nan 0.000 0.500 523 Q N 4.852 124.646 119.800 -0.009 0.000 2.456 523 Q HA 0.712 5.028 4.340 -0.040 0.000 0.283 523 Q C -1.725 174.348 176.000 0.122 0.000 1.084 523 Q CA -0.602 55.230 55.803 0.048 0.000 0.801 523 Q CB 2.961 31.696 28.738 -0.005 0.000 1.434 523 Q HN 0.552 nan 8.270 nan 0.000 0.419 524 Y N -2.783 117.456 120.300 -0.102 0.000 2.380 524 Y HA 0.533 5.060 4.550 -0.039 0.000 0.320 524 Y C -1.987 173.911 175.900 -0.003 0.000 1.272 524 Y CA -1.232 56.810 58.100 -0.096 0.000 1.165 524 Y CB -0.167 38.206 38.460 -0.145 0.000 1.319 524 Y HN 0.331 nan 8.280 nan 0.000 0.443 525 V N 5.283 125.190 119.914 -0.010 0.000 2.612 525 V HA 0.774 4.870 4.120 -0.040 0.000 0.301 525 V C 0.137 176.328 176.094 0.162 0.000 1.046 525 V CA -0.587 61.700 62.300 -0.022 0.000 0.946 525 V CB 1.455 33.283 31.823 0.008 0.000 1.003 525 V HN 1.019 nan 8.190 nan 0.000 0.459 526 L N 2.103 123.436 121.223 0.182 0.000 2.403 526 L HA 1.105 5.420 4.340 -0.040 0.000 0.253 526 L C -0.756 176.246 176.870 0.219 0.000 1.045 526 L CA -0.671 54.311 54.840 0.236 0.000 0.845 526 L CB 2.236 44.464 42.059 0.282 0.000 1.447 526 L HN 0.768 nan 8.230 nan 0.000 0.411 527 A N 0.440 123.359 122.820 0.166 0.000 2.602 527 A HA 0.820 5.116 4.320 -0.040 0.000 0.290 527 A C -1.007 176.618 177.584 0.067 0.000 1.114 527 A CA -0.134 51.943 52.037 0.067 0.000 0.683 527 A CB 1.942 20.801 19.000 -0.234 0.000 1.281 527 A HN 0.899 nan 8.150 nan 0.000 0.416 528 T N -0.786 113.789 114.554 0.036 0.000 2.933 528 T HA 0.536 4.862 4.350 -0.040 0.000 0.305 528 T C -2.033 172.677 174.700 0.016 0.000 1.092 528 T CA -0.200 61.937 62.100 0.063 0.000 1.008 528 T CB 1.113 70.047 68.868 0.111 0.000 1.102 528 T HN 1.095 nan 8.240 nan 0.000 0.469 529 Y N 3.836 124.093 120.300 -0.072 0.000 2.434 529 Y HA 0.622 5.148 4.550 -0.039 0.000 0.341 529 Y C -0.494 175.350 175.900 -0.094 0.000 0.965 529 Y CA -0.467 57.575 58.100 -0.097 0.000 1.205 529 Y CB 0.628 39.059 38.460 -0.048 0.000 1.121 529 Y HN 0.766 nan 8.280 nan 0.000 0.507 530 D N 2.426 122.564 120.400 -0.437 0.000 2.661 530 D HA 0.272 4.888 4.640 -0.040 0.000 0.228 530 D C -0.252 175.783 176.300 -0.442 0.000 1.183 530 D CA -0.427 53.369 54.000 -0.339 0.000 0.844 530 D CB 1.901 42.617 40.800 -0.139 0.000 1.555 530 D HN 0.440 nan 8.370 nan 0.000 0.453 531 T N -1.011 113.325 114.554 -0.363 0.000 3.223 531 T HA 0.219 4.544 4.350 -0.040 0.000 0.259 531 T C 1.075 175.682 174.700 -0.155 0.000 1.015 531 T CA -0.229 61.675 62.100 -0.325 0.000 0.908 531 T CB 0.105 68.748 68.868 -0.375 0.000 1.054 531 T HN 0.111 nan 8.240 nan 0.000 0.567 532 S N 1.263 116.876 115.700 -0.145 0.000 2.357 532 S HA 0.133 4.579 4.470 -0.040 0.000 0.221 532 S C 1.393 175.933 174.600 -0.100 0.000 1.031 532 S CA 0.268 58.410 58.200 -0.097 0.000 0.982 532 S CB -0.102 63.051 63.200 -0.078 0.000 0.853 532 S HN 0.554 nan 8.310 nan 0.000 0.458 533 R N 1.118 121.539 120.500 -0.132 0.000 2.995 533 R HA 0.035 4.351 4.340 -0.040 0.000 0.287 533 R C 1.675 177.901 176.300 -0.123 0.000 1.168 533 R CA 0.837 56.844 56.100 -0.155 0.000 1.183 533 R CB 0.058 30.220 30.300 -0.229 0.000 1.157 533 R HN 0.091 nan 8.270 nan 0.000 0.577 534 V N -2.198 117.638 119.914 -0.131 0.000 2.255 534 V HA -0.088 4.008 4.120 -0.040 0.000 0.247 534 V C 0.794 176.855 176.094 -0.054 0.000 1.051 534 V CA 1.889 64.135 62.300 -0.090 0.000 1.018 534 V CB -0.921 30.844 31.823 -0.098 0.000 0.641 534 V HN 0.700 nan 8.190 nan 0.000 0.445 535 E N -1.441 118.724 120.200 -0.059 0.000 2.244 535 E HA 0.299 4.625 4.350 -0.040 0.000 0.266 535 E C -0.536 176.099 176.600 0.059 0.000 0.914 535 E CA -0.879 55.522 56.400 0.001 0.000 0.794 535 E CB 1.027 30.714 29.700 -0.021 0.000 1.210 535 E HN 0.622 nan 8.360 nan 0.000 0.414 536 H N 0.810 119.864 119.070 -0.026 0.000 3.140 536 H HA 0.153 4.685 4.556 -0.041 0.000 0.316 536 H C -0.487 174.747 175.328 -0.156 0.000 0.986 536 H CA 0.355 56.367 56.048 -0.059 0.000 1.397 536 H CB 0.506 30.405 29.762 0.229 0.000 1.377 536 H HN 0.414 nan 8.280 nan 0.000 0.585 537 A N 3.511 126.070 122.820 -0.435 0.000 2.594 537 A HA 0.395 4.691 4.320 -0.040 0.000 0.295 537 A C -1.069 176.149 177.584 -0.611 0.000 1.071 537 A CA -0.648 51.022 52.037 -0.612 0.000 0.685 537 A CB 1.787 20.550 19.000 -0.395 0.000 1.285 537 A HN 0.504 nan 8.150 nan 0.000 0.405 538 V N 1.974 121.561 119.914 -0.546 0.000 2.427 538 V HA 0.727 4.823 4.120 -0.040 0.000 0.286 538 V C -0.703 175.179 176.094 -0.353 0.000 1.034 538 V CA -0.349 61.719 62.300 -0.385 0.000 0.893 538 V CB 1.220 32.789 31.823 -0.423 0.000 0.982 538 V HN 1.446 nan 8.190 nan 0.000 0.452 539 V N 8.021 127.722 119.914 -0.354 0.000 2.495 539 V HA 0.579 4.674 4.120 -0.040 0.000 0.298 539 V C -1.238 174.547 176.094 -0.515 0.000 1.031 539 V CA -0.529 61.539 62.300 -0.387 0.000 0.871 539 V CB 1.783 33.392 31.823 -0.357 0.000 0.988 539 V HN 0.871 nan 8.190 nan 0.000 0.432 540 Y N 6.411 126.528 120.300 -0.305 0.000 2.404 540 Y HA 0.470 4.994 4.550 -0.043 0.000 0.344 540 Y C -0.455 175.162 175.900 -0.471 0.000 0.970 540 Y CA -0.258 57.691 58.100 -0.250 0.000 1.180 540 Y CB 0.848 39.244 38.460 -0.107 0.000 1.138 540 Y HN 0.604 nan 8.280 nan 0.000 0.510 541 Y N 2.578 122.804 120.300 -0.123 0.000 2.535 541 Y HA 0.348 4.875 4.550 -0.037 0.000 0.349 541 Y C 0.052 175.511 175.900 -0.736 0.000 0.992 541 Y CA -0.783 57.028 58.100 -0.482 0.000 1.248 541 Y CB 0.339 38.474 38.460 -0.541 0.000 1.124 541 Y HN 0.256 nan 8.280 nan 0.000 0.520 542 V N 4.984 124.457 119.914 -0.734 0.000 2.530 542 V HA 0.109 4.204 4.120 -0.040 0.000 0.282 542 V C -0.709 174.782 176.094 -1.005 0.000 1.048 542 V CA -0.467 61.293 62.300 -0.899 0.000 0.997 542 V CB 0.103 31.108 31.823 -1.363 0.000 0.987 542 V HN 0.462 nan 8.190 nan 0.000 0.477 543 Y N 2.657 122.573 120.300 -0.641 0.000 2.338 543 Y HA 0.476 5.003 4.550 -0.039 0.000 0.333 543 Y C 0.311 175.909 175.900 -0.504 0.000 0.968 543 Y CA -0.944 56.791 58.100 -0.607 0.000 1.123 543 Y CB 2.205 40.115 38.460 -0.917 0.000 1.165 543 Y HN 0.560 nan 8.280 nan 0.000 0.452 544 S N 3.365 119.001 115.700 -0.107 0.000 2.158 544 S HA 0.471 4.917 4.470 -0.040 0.000 0.160 544 S C -3.143 171.479 174.600 0.036 0.000 1.693 544 S CA -1.735 56.444 58.200 -0.036 0.000 1.251 544 S CB 0.451 63.614 63.200 -0.061 0.000 1.153 544 S HN 0.246 nan 8.310 nan 0.000 0.439 545 P HA 0.164 nan 4.420 nan 0.000 0.258 545 P C 1.173 178.511 177.300 0.063 0.000 1.136 545 P CA 2.119 65.269 63.100 0.084 0.000 0.761 545 P CB -0.118 31.644 31.700 0.103 0.000 0.724 546 G N 3.081 111.914 108.800 0.054 0.000 1.819 546 G HA2 -0.133 3.802 3.960 -0.040 0.000 0.217 546 G HA3 -0.133 3.802 3.960 -0.040 0.000 0.217 546 G C -0.370 174.556 174.900 0.044 0.000 1.982 546 G CA -0.650 44.478 45.100 0.046 0.000 1.468 546 G HN 0.496 nan 8.290 nan 0.000 0.474 547 R N 0.618 121.141 120.500 0.039 0.000 2.705 547 R HA 0.898 5.214 4.340 -0.040 0.000 0.246 547 R C -0.171 176.147 176.300 0.029 0.000 1.142 547 R CA 0.037 56.164 56.100 0.044 0.000 1.114 547 R CB 0.856 31.188 30.300 0.053 0.000 1.256 547 R HN 1.091 nan 8.270 nan 0.000 0.536 548 S N -0.160 115.563 115.700 0.039 0.000 2.579 548 S HA 0.554 4.999 4.470 -0.040 0.000 0.290 548 S C -1.575 173.045 174.600 0.034 0.000 1.123 548 S CA -0.841 57.342 58.200 -0.028 0.000 0.894 548 S CB 0.322 63.563 63.200 0.070 0.000 1.095 548 S HN 0.476 nan 8.310 nan 0.000 0.450 549 F N 1.104 121.007 119.950 -0.078 0.000 2.726 549 F HA 0.931 5.434 4.527 -0.040 0.000 0.324 549 F C -0.560 175.155 175.800 -0.143 0.000 1.140 549 F CA -0.847 57.099 58.000 -0.090 0.000 0.964 549 F CB 1.307 40.241 39.000 -0.110 0.000 1.399 549 F HN 0.580 nan 8.300 nan 0.000 0.491 550 S N 0.371 116.267 115.700 0.327 0.000 2.536 550 S HA 0.608 5.054 4.470 -0.040 0.000 0.271 550 S C -2.500 172.164 174.600 0.106 0.000 1.134 550 S CA -0.424 57.809 58.200 0.056 0.000 0.897 550 S CB 1.388 64.527 63.200 -0.101 0.000 1.094 550 S HN 0.878 nan 8.310 nan 0.000 0.473 551 Y N 4.838 125.037 120.300 -0.169 0.000 2.354 551 Y HA 0.589 5.116 4.550 -0.039 0.000 0.330 551 Y C -1.049 174.689 175.900 -0.269 0.000 1.011 551 Y CA -1.528 56.353 58.100 -0.365 0.000 1.099 551 Y CB 0.729 39.001 38.460 -0.314 0.000 1.179 551 Y HN 0.685 nan 8.280 nan 0.000 0.442 552 F N 5.209 124.779 119.950 -0.634 0.000 2.399 552 F HA 0.539 5.043 4.527 -0.040 0.000 0.342 552 F C -1.107 174.225 175.800 -0.780 0.000 1.106 552 F CA -1.093 56.563 58.000 -0.573 0.000 1.196 552 F CB 0.477 39.225 39.000 -0.421 0.000 1.163 552 F HN 0.479 nan 8.300 nan 0.000 0.547 553 Y N 3.808 123.928 120.300 -0.299 0.000 2.332 553 Y HA 0.624 5.158 4.550 -0.027 0.000 0.325 553 Y C -3.190 172.623 175.900 -0.145 0.000 1.054 553 Y CA -2.695 55.349 58.100 -0.092 0.000 1.119 553 Y CB 1.952 40.532 38.460 0.199 0.000 1.168 553 Y HN 0.415 nan 8.280 nan 0.000 0.439 554 P HA 0.422 nan 4.420 nan 0.000 0.312 554 P C -1.434 175.312 177.300 -0.923 0.000 1.308 554 P CA -0.386 62.336 63.100 -0.630 0.000 0.743 554 P CB 0.855 32.377 31.700 -0.297 0.000 1.364 555 F N -2.699 117.009 119.950 -0.403 0.000 2.539 555 F HA 0.549 5.043 4.527 -0.055 0.000 0.328 555 F C 0.620 176.278 175.800 -0.236 0.000 1.148 555 F CA -1.406 56.390 58.000 -0.339 0.000 0.940 555 F CB 1.510 40.326 39.000 -0.306 0.000 1.194 555 F HN 0.008 nan 8.300 nan 0.000 0.438 556 R N 4.918 125.417 120.500 -0.003 0.000 3.572 556 R HA 0.261 4.576 4.340 -0.040 0.000 0.186 556 R C -1.030 175.237 176.300 -0.054 0.000 1.727 556 R CA 0.167 56.243 56.100 -0.039 0.000 1.267 556 R CB -0.329 29.933 30.300 -0.063 0.000 1.318 556 R HN 0.845 nan 8.270 nan 0.000 0.718 557 L N 1.757 122.910 121.223 -0.117 0.000 2.311 557 L HA 0.611 4.927 4.340 -0.040 0.000 0.245 557 L C -1.830 174.840 176.870 -0.333 0.000 1.181 557 L CA -1.853 52.825 54.840 -0.269 0.000 1.167 557 L CB 1.906 43.658 42.059 -0.511 0.000 1.646 557 L HN 0.334 nan 8.230 nan 0.000 0.491 558 P HA 0.437 nan 4.420 nan 0.000 0.322 558 P C -1.093 176.031 177.300 -0.294 0.000 1.414 558 P CA -0.067 62.866 63.100 -0.279 0.000 0.876 558 P CB 1.212 32.765 31.700 -0.245 0.000 2.176 559 I N -1.566 118.854 120.570 -0.250 0.000 2.761 559 I HA 0.096 4.242 4.170 -0.040 0.000 0.285 559 I C -0.954 175.073 176.117 -0.151 0.000 1.619 559 I CA -0.252 60.897 61.300 -0.252 0.000 1.186 559 I CB 0.925 38.726 38.000 -0.332 0.000 1.602 559 I HN 0.340 nan 8.210 nan 0.000 0.424 560 K N 4.697 125.039 120.400 -0.098 0.000 3.020 560 K HA 0.299 4.595 4.320 -0.040 0.000 0.183 560 K C -1.033 175.559 176.600 -0.013 0.000 1.486 560 K CA -0.075 56.184 56.287 -0.047 0.000 0.686 560 K CB 0.918 33.386 32.500 -0.052 0.000 1.220 560 K HN 0.767 nan 8.250 nan 0.000 0.440 561 G N 1.042 109.863 108.800 0.036 0.000 2.683 561 G HA2 0.434 4.369 3.960 -0.040 0.000 0.299 561 G HA3 0.434 4.369 3.960 -0.040 0.000 0.299 561 G C -0.287 174.664 174.900 0.084 0.000 1.432 561 G CA -0.585 44.550 45.100 0.059 0.000 0.978 561 G HN 0.150 nan 8.290 nan 0.000 0.513 562 V N 1.145 121.085 119.914 0.042 0.000 2.184 562 V HA 0.367 4.463 4.120 -0.040 0.000 0.262 562 V C -2.228 173.870 176.094 0.007 0.000 1.209 562 V CA -2.563 59.761 62.300 0.040 0.000 1.070 562 V CB -0.106 31.737 31.823 0.033 0.000 1.244 562 V HN 0.406 nan 8.190 nan 0.000 0.477 563 P HA 0.036 nan 4.420 nan 0.000 0.263 563 P C 0.254 177.520 177.300 -0.057 0.000 1.168 563 P CA 0.599 63.619 63.100 -0.134 0.000 0.759 563 P CB 0.905 32.448 31.700 -0.262 0.000 0.782 564 I N 1.319 121.861 120.570 -0.046 0.000 4.624 564 I HA 0.249 4.395 4.170 -0.040 0.000 0.327 564 I C 0.194 176.320 176.117 0.015 0.000 1.295 564 I CA 0.532 61.831 61.300 -0.000 0.000 1.267 564 I CB 0.524 38.532 38.000 0.015 0.000 1.249 564 I HN 0.361 nan 8.210 nan 0.000 0.440 565 E N 0.532 120.740 120.200 0.012 0.000 2.375 565 E HA 0.440 4.766 4.350 -0.040 0.000 0.280 565 E C -2.194 174.438 176.600 0.053 0.000 0.972 565 E CA -0.740 55.685 56.400 0.041 0.000 0.782 565 E CB 1.908 31.643 29.700 0.059 0.000 1.229 565 E HN -0.030 nan 8.360 nan 0.000 0.439 566 L N 3.203 124.472 121.223 0.077 0.000 2.422 566 L HA 0.524 4.840 4.340 -0.040 0.000 0.264 566 L C -1.657 175.301 176.870 0.146 0.000 0.984 566 L CA -0.111 54.797 54.840 0.113 0.000 0.819 566 L CB 1.779 43.893 42.059 0.091 0.000 1.330 566 L HN 0.787 nan 8.230 nan 0.000 0.410 567 Q N 3.328 123.252 119.800 0.206 0.000 2.482 567 Q HA 0.816 5.132 4.340 -0.040 0.000 0.286 567 Q C -2.205 173.985 176.000 0.317 0.000 1.007 567 Q CA -0.865 55.079 55.803 0.235 0.000 0.801 567 Q CB 2.614 31.479 28.738 0.212 0.000 1.455 567 Q HN 0.601 nan 8.270 nan 0.000 0.398 568 V N 0.453 120.558 119.914 0.319 0.000 3.178 568 V HA 0.644 4.740 4.120 -0.040 0.000 0.302 568 V C -2.148 174.162 176.094 0.359 0.000 1.262 568 V CA -0.200 62.315 62.300 0.359 0.000 1.030 568 V CB 2.383 34.414 31.823 0.347 0.000 1.074 568 V HN 1.006 nan 8.190 nan 0.000 0.438 569 E N 4.265 124.692 120.200 0.378 0.000 2.263 569 E HA 0.661 4.987 4.350 -0.040 0.000 0.268 569 E C -1.533 175.311 176.600 0.407 0.000 0.884 569 E CA -0.633 56.006 56.400 0.398 0.000 0.766 569 E CB 1.802 31.765 29.700 0.437 0.000 1.196 569 E HN 0.634 nan 8.360 nan 0.000 0.416 570 c N 2.242 121.071 118.600 0.381 0.000 2.913 570 c HA 0.909 5.454 4.570 -0.040 0.000 0.322 570 c C -1.274 173.081 174.090 0.441 0.000 1.292 570 c CA -0.423 56.057 56.329 0.252 0.000 1.649 570 c CB 0.808 43.361 42.510 0.072 0.000 2.139 570 c HN 0.872 nan 8.230 nan 0.000 0.475 571 F N -1.084 118.973 119.950 0.178 0.000 2.793 571 F HA 0.521 5.025 4.527 -0.039 0.000 0.316 571 F C -0.522 175.431 175.800 0.255 0.000 1.147 571 F CA -0.806 57.312 58.000 0.197 0.000 0.930 571 F CB 0.347 39.468 39.000 0.202 0.000 1.277 571 F HN 0.534 nan 8.300 nan 0.000 0.443 572 T N -1.185 113.574 114.554 0.343 0.000 2.799 572 T HA 0.541 4.867 4.350 -0.040 0.000 0.286 572 T C -1.588 173.403 174.700 0.484 0.000 0.973 572 T CA -0.273 62.007 62.100 0.299 0.000 1.035 572 T CB 1.515 70.498 68.868 0.191 0.000 0.932 572 T HN 0.962 nan 8.240 nan 0.000 0.469 573 W N 4.609 126.090 121.300 0.302 0.000 2.728 573 W HA 0.390 5.026 4.660 -0.040 0.000 0.324 573 W C -0.463 176.190 176.519 0.222 0.000 1.012 573 W CA -0.447 57.027 57.345 0.214 0.000 1.279 573 W CB 0.683 30.161 29.460 0.029 0.000 1.289 573 W HN 1.010 nan 8.180 nan 0.000 0.418 574 D N 5.393 125.646 120.400 -0.245 0.000 2.737 574 D HA -0.288 4.327 4.640 -0.040 0.000 0.238 574 D C 0.641 176.958 176.300 0.028 0.000 1.157 574 D CA 2.242 56.092 54.000 -0.250 0.000 0.694 574 D CB -0.571 39.878 40.800 -0.584 0.000 1.021 574 D HN 0.975 nan 8.370 nan 0.000 0.420 575 Q N -2.459 117.373 119.800 0.054 0.000 2.402 575 Q HA -0.214 4.102 4.340 -0.040 0.000 0.156 575 Q C -0.061 175.956 176.000 0.029 0.000 0.563 575 Q CA 1.783 57.605 55.803 0.033 0.000 1.312 575 Q CB -0.634 28.099 28.738 -0.008 0.000 1.149 575 Q HN 0.541 nan 8.270 nan 0.000 1.029 576 K N 0.556 121.028 120.400 0.119 0.000 2.245 576 K HA 0.576 4.872 4.320 -0.040 0.000 0.234 576 K C -0.502 176.042 176.600 -0.093 0.000 1.021 576 K CA -0.834 55.387 56.287 -0.110 0.000 0.898 576 K CB 1.259 33.516 32.500 -0.406 0.000 1.163 576 K HN -0.036 nan 8.250 nan 0.000 0.459 577 L N 2.859 123.879 121.223 -0.338 0.000 2.313 577 L HA 0.318 4.634 4.340 -0.040 0.000 0.273 577 L C -1.580 174.966 176.870 -0.541 0.000 1.028 577 L CA -0.421 54.253 54.840 -0.277 0.000 0.871 577 L CB 0.013 41.977 42.059 -0.158 0.000 1.242 577 L HN 0.592 nan 8.230 nan 0.000 0.434 578 W N 4.379 125.326 121.300 -0.589 0.000 2.316 578 W HA 0.479 5.116 4.660 -0.039 0.000 0.321 578 W C -0.068 175.981 176.519 -0.783 0.000 1.203 578 W CA -0.331 56.571 57.345 -0.739 0.000 1.214 578 W CB 1.114 30.053 29.460 -0.867 0.000 1.169 578 W HN 0.451 nan 8.180 nan 0.000 0.561 579 c N 3.064 121.457 118.600 -0.344 0.000 2.599 579 c HA 0.469 5.015 4.570 -0.040 0.000 0.354 579 c C 0.010 174.076 174.090 -0.040 0.000 1.092 579 c CA -1.394 54.836 56.329 -0.166 0.000 1.280 579 c CB 0.442 42.768 42.510 -0.306 0.000 1.829 579 c HN 0.655 nan 8.230 nan 0.000 0.454 580 R N 1.986 122.510 120.500 0.040 0.000 2.543 580 R HA 0.509 4.825 4.340 -0.040 0.000 0.277 580 R C 0.012 176.262 176.300 -0.082 0.000 1.074 580 R CA 0.580 56.574 56.100 -0.177 0.000 1.076 580 R CB 0.275 30.445 30.300 -0.218 0.000 0.993 580 R HN 0.960 nan 8.270 nan 0.000 0.459 581 H N 0.275 119.148 119.070 -0.328 0.000 2.768 581 H HA 0.477 5.007 4.556 -0.043 0.000 0.371 581 H C -1.495 173.510 175.328 -0.537 0.000 1.151 581 H CA -1.073 54.862 56.048 -0.189 0.000 1.165 581 H CB 0.888 30.662 29.762 0.019 0.000 1.722 581 H HN 0.427 nan 8.280 nan 0.000 0.543 582 F N 1.943 122.044 119.950 0.252 0.000 2.552 582 F HA 0.309 4.814 4.527 -0.037 0.000 0.369 582 F C -0.276 175.640 175.800 0.195 0.000 1.112 582 F CA -0.856 57.235 58.000 0.151 0.000 1.129 582 F CB 1.101 40.138 39.000 0.061 0.000 1.360 582 F HN 0.741 nan 8.300 nan 0.000 0.473 583 C N 3.670 123.191 119.300 0.368 0.000 2.463 583 C HA 0.868 5.304 4.460 -0.040 0.000 0.380 583 C C -0.332 174.778 174.990 0.201 0.000 1.264 583 C CA -0.375 58.801 59.018 0.264 0.000 2.161 583 C CB 0.746 28.684 27.740 0.330 0.000 2.515 583 C HN 0.651 nan 8.230 nan 0.000 0.565 584 V N 7.897 127.873 119.914 0.104 0.000 2.760 584 V HA 0.760 4.855 4.120 -0.040 0.000 0.309 584 V C -1.381 174.718 176.094 0.007 0.000 1.077 584 V CA -0.525 61.821 62.300 0.077 0.000 0.910 584 V CB 1.915 33.789 31.823 0.086 0.000 1.008 584 V HN 0.942 nan 8.190 nan 0.000 0.424 585 L N 4.392 125.619 121.223 0.006 0.000 2.445 585 L HA 0.952 5.268 4.340 -0.040 0.000 0.262 585 L C -0.270 176.604 176.870 0.007 0.000 0.974 585 L CA -0.720 54.109 54.840 -0.018 0.000 0.822 585 L CB 0.989 43.017 42.059 -0.052 0.000 1.339 585 L HN 0.797 nan 8.230 nan 0.000 0.409 586 A N 1.342 124.168 122.820 0.010 0.000 2.327 586 A HA 0.493 4.789 4.320 -0.040 0.000 0.283 586 A C 0.026 177.617 177.584 0.013 0.000 1.127 586 A CA -0.152 51.895 52.037 0.017 0.000 0.810 586 A CB 0.524 19.536 19.000 0.021 0.000 1.066 586 A HN 0.866 nan 8.150 nan 0.000 0.492 595 T N 6.413 121.036 114.554 0.115 0.000 2.821 595 T HA 0.337 4.663 4.350 -0.040 0.000 0.307 595 T C -0.132 174.678 174.700 0.183 0.000 1.034 595 T CA -0.148 62.043 62.100 0.152 0.000 0.953 595 T CB 0.055 69.017 68.868 0.157 0.000 0.968 595 T HN 0.525 nan 8.240 nan 0.000 0.462 596 H N 2.576 121.716 119.070 0.117 0.000 2.544 596 H HA 0.625 5.159 4.556 -0.037 0.000 0.365 596 H C -0.176 175.254 175.328 0.169 0.000 1.268 596 H CA 0.000 56.128 56.048 0.133 0.000 1.400 596 H CB 1.147 30.989 29.762 0.133 0.000 1.538 596 H HN 0.712 nan 8.280 nan 0.000 0.597 597 S N 1.748 116.857 115.700 -0.985 0.000 2.608 597 S HA 0.503 4.949 4.470 -0.040 0.000 0.285 597 S C -1.096 172.930 174.600 -0.955 0.000 1.108 597 S CA -0.233 57.436 58.200 -0.885 0.000 0.858 597 S CB 1.109 63.912 63.200 -0.662 0.000 1.077 597 S HN 1.092 nan 8.310 nan 0.000 0.450 598 G N 1.089 109.200 108.800 -1.147 0.000 2.749 598 G HA2 0.772 4.708 3.960 -0.040 0.000 0.300 598 G HA3 0.772 4.708 3.960 -0.040 0.000 0.300 598 G C -1.435 173.075 174.900 -0.651 0.000 1.352 598 G CA -0.514 44.237 45.100 -0.583 0.000 0.789 598 G HN 1.509 nan 8.290 nan 0.000 0.509 599 M N 0.896 120.307 119.600 -0.315 0.000 2.234 599 M HA 0.639 5.095 4.480 -0.040 0.000 0.267 599 M C -1.964 174.246 176.300 -0.150 0.000 1.022 599 M CA -0.680 54.471 55.300 -0.250 0.000 0.993 599 M CB 1.835 34.295 32.600 -0.235 0.000 1.836 599 M HN 0.657 nan 8.290 nan 0.000 0.479 600 V N 3.465 123.204 119.914 -0.291 0.000 2.994 600 V HA 1.036 5.132 4.120 -0.040 0.000 0.318 600 V C -0.301 175.400 176.094 -0.656 0.000 1.085 600 V CA -0.050 61.983 62.300 -0.445 0.000 0.998 600 V CB 2.227 33.752 31.823 -0.498 0.000 1.063 600 V HN 1.002 nan 8.190 nan 0.000 0.447 601 G N 4.256 112.350 108.800 -1.176 0.000 2.753 601 G HA2 0.547 4.483 3.960 -0.040 0.000 0.282 601 G HA3 0.547 4.483 3.960 -0.040 0.000 0.282 601 G C -1.177 172.865 174.900 -1.429 0.000 1.512 601 G CA -0.756 43.215 45.100 -1.881 0.000 1.076 601 G HN 0.568 nan 8.290 nan 0.000 0.545 602 M N 2.244 121.201 119.600 -1.072 0.000 2.162 602 M HA 0.486 4.942 4.480 -0.040 0.000 0.356 602 M C 0.960 176.809 176.300 -0.751 0.000 1.303 602 M CA 0.166 54.891 55.300 -0.958 0.000 1.116 602 M CB 1.356 33.409 32.600 -0.911 0.000 1.632 602 M HN 0.473 nan 8.290 nan 0.000 0.469 603 G N 1.953 110.357 108.800 -0.660 0.000 2.601 603 G HA2 0.737 4.673 3.960 -0.040 0.000 0.317 603 G HA3 0.737 4.673 3.960 -0.040 0.000 0.317 603 G C -1.124 173.495 174.900 -0.468 0.000 1.246 603 G CA -0.785 44.040 45.100 -0.458 0.000 1.012 603 G HN 0.546 nan 8.290 nan 0.000 0.494 604 V N -0.027 119.688 119.914 -0.332 0.000 2.532 604 V HA 0.562 4.658 4.120 -0.040 0.000 0.295 604 V C 0.317 176.282 176.094 -0.215 0.000 1.041 604 V CA -0.684 61.437 62.300 -0.298 0.000 0.926 604 V CB 1.516 33.205 31.823 -0.223 0.000 0.992 604 V HN 0.666 nan 8.190 nan 0.000 0.457 605 S N 4.003 119.586 115.700 -0.194 0.000 2.532 605 S HA 0.634 5.079 4.470 -0.040 0.000 0.318 605 S C -0.406 174.140 174.600 -0.089 0.000 1.083 605 S CA -0.475 57.650 58.200 -0.126 0.000 1.131 605 S CB -0.223 62.912 63.200 -0.109 0.000 0.973 605 S HN 1.008 nan 8.310 nan 0.000 0.468 606 c N 0.000 118.557 118.600 -0.071 0.000 2.653 606 c HA 0.000 4.546 4.570 -0.040 0.000 0.325 606 c CA 0.000 56.299 56.329 -0.049 0.000 1.963 606 c CB 0.000 42.480 42.510 -0.049 0.000 2.134 606 c HN 0.000 nan 8.230 nan 0.000 0.568