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 2w8d_1_B DATA FIRST_RESID 215 DATA SEQUENCE ADSSDVTEVE NYXKANYDVP NNVYFGKAEG KNVIYVSLES LQSFIIDYKI DATA SEQUENCE DGKEVTPFLN KLAHDNETFY FDNFFHQTGQ GKXSDAEFXX ENSLYPLAQG DATA SEQUENCE SVFVNKAQNT LQSVPAILKS KNYTSATFHG NTQTFWNRNE XYKAEGIDKF DATA SEQUENCE FDSAYYDXNE ENTKNYGXKD KPFFKESXPL LESLPQPFYT KFITLSNHFP DATA SEQUENCE FGXDEGDTDF PAGDFGDSVV DNYFQSAHYL DQSIEQFFND LKKDGLYDKS DATA SEQUENCE IIVXYGDHYG ISENHNKAXA KVLGKDEITD YDNAQLQRVP LFIHAAGVKG DATA SEQUENCE EKVHKYAGDV DVAPTILHLL GVDTKDYLXS GSDILSKEHR EVIPFRNGDF DATA SEQUENCE ISPKYTKISG KYYDTKTGKE LDESEVDKSE DSLVKKELEX SDKIINGDLL DATA SEQUENCE RFYEPKGFKK VNPSDYDYTK H 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 215 A HA 0.000 nan 4.320 nan 0.000 0.244 215 A C 0.000 177.591 177.584 0.012 0.000 1.274 215 A CA 0.000 52.141 52.037 0.172 0.000 0.836 215 A CB 0.000 19.095 19.000 0.158 0.000 0.831 216 D N 0.125 120.431 120.400 -0.157 0.000 2.878 216 D HA 0.377 5.017 4.640 -0.000 0.000 0.211 216 D C 0.962 176.890 176.300 -0.620 0.000 1.271 216 D CA 0.505 54.280 54.000 -0.375 0.000 0.845 216 D CB 2.006 42.705 40.800 -0.169 0.000 1.679 216 D HN 0.208 nan 8.370 nan 0.000 0.536 217 S N 1.983 117.182 115.700 -0.836 0.000 2.365 217 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 217 S C 1.754 176.222 174.600 -0.221 0.000 1.039 217 S CA 2.406 60.211 58.200 -0.659 0.000 1.033 217 S CB -0.217 62.735 63.200 -0.413 0.000 0.887 217 S HN 0.544 nan 8.310 nan 0.000 0.447 218 S N 0.267 115.873 115.700 -0.156 0.000 2.561 218 S HA 0.017 4.486 4.470 -0.000 0.000 0.225 218 S C 1.083 175.658 174.600 -0.042 0.000 0.977 218 S CA 0.808 58.968 58.200 -0.066 0.000 0.926 218 S CB -0.490 62.677 63.200 -0.054 0.000 0.769 218 S HN 0.489 nan 8.310 nan 0.000 0.533 219 D N 1.535 121.901 120.400 -0.057 0.000 2.309 219 D HA -0.007 4.633 4.640 -0.000 0.000 0.212 219 D C 1.751 178.058 176.300 0.011 0.000 0.968 219 D CA 0.387 54.374 54.000 -0.021 0.000 0.882 219 D CB -0.389 40.400 40.800 -0.018 0.000 0.918 219 D HN 0.350 nan 8.370 nan 0.000 0.503 220 V N 0.444 120.379 119.914 0.034 0.000 2.809 220 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 220 V C 1.934 178.041 176.094 0.022 0.000 1.080 220 V CA 1.653 63.983 62.300 0.051 0.000 1.102 220 V CB -0.369 31.531 31.823 0.127 0.000 0.705 220 V HN 0.228 nan 8.190 nan 0.000 0.475 221 T N 1.100 115.670 114.554 0.026 0.000 2.643 221 T HA -0.241 4.109 4.350 -0.000 0.000 0.264 221 T C 1.632 176.346 174.700 0.024 0.000 1.045 221 T CA 2.057 64.174 62.100 0.027 0.000 1.155 221 T CB -0.311 68.570 68.868 0.022 0.000 0.863 221 T HN 0.877 nan 8.240 nan 0.000 0.420 222 E N 1.282 121.493 120.200 0.019 0.000 2.153 222 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 222 E C 2.085 178.716 176.600 0.052 0.000 0.988 222 E CA 0.926 57.345 56.400 0.030 0.000 0.811 222 E CB -0.715 28.989 29.700 0.007 0.000 0.746 222 E HN 0.287 nan 8.360 nan 0.000 0.466 223 V N 1.487 121.416 119.914 0.025 0.000 2.295 223 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 223 V C 2.506 178.616 176.094 0.026 0.000 1.049 223 V CA 2.258 64.576 62.300 0.030 0.000 1.024 223 V CB -0.623 31.196 31.823 -0.008 0.000 0.648 223 V HN 0.353 nan 8.190 nan 0.000 0.447 224 E N 0.227 120.411 120.200 -0.028 0.000 2.072 224 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 224 E C 2.138 178.744 176.600 0.009 0.000 0.985 224 E CA 1.323 57.688 56.400 -0.058 0.000 0.801 224 E CB -0.046 29.617 29.700 -0.062 0.000 0.750 224 E HN 0.586 nan 8.360 nan 0.000 0.452 225 N N -0.076 118.650 118.700 0.043 0.000 2.043 225 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 225 N C 0.796 176.355 175.510 0.082 0.000 1.037 225 N CA 0.828 53.913 53.050 0.057 0.000 0.851 225 N CB -0.689 37.839 38.487 0.067 0.000 1.027 225 N HN 0.160 nan 8.380 nan 0.000 0.422 229 A N 1.603 124.389 122.820 -0.057 0.000 2.067 229 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 229 A C 1.215 178.724 177.584 -0.125 0.000 1.158 229 A CA 1.224 53.208 52.037 -0.087 0.000 0.661 229 A CB -0.234 18.697 19.000 -0.115 0.000 0.801 229 A HN 0.253 nan 8.150 nan 0.000 0.452 230 N N -1.481 117.118 118.700 -0.168 0.000 2.275 230 N HA 0.100 4.839 4.740 -0.000 0.000 0.236 230 N C -0.678 174.822 175.510 -0.017 0.000 1.154 230 N CA -0.241 52.711 53.050 -0.163 0.000 0.866 230 N CB 0.176 38.450 38.487 -0.355 0.000 1.093 230 N HN 0.612 nan 8.380 nan 0.000 0.515 231 Y N 2.082 122.341 120.300 -0.069 0.000 2.544 231 Y HA -0.011 4.539 4.550 -0.000 0.000 0.330 231 Y C -0.325 175.579 175.900 0.007 0.000 1.136 231 Y CA -0.030 58.062 58.100 -0.013 0.000 1.417 231 Y CB 0.440 38.898 38.460 -0.003 0.000 1.229 231 Y HN -0.054 nan 8.280 nan 0.000 0.532 232 D N 6.562 126.664 120.400 -0.497 0.000 2.456 232 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 232 D C -0.326 175.619 176.300 -0.592 0.000 1.126 232 D CA -0.006 53.763 54.000 -0.386 0.000 0.890 232 D CB 1.026 41.738 40.800 -0.147 0.000 1.025 232 D HN 0.336 nan 8.370 nan 0.000 0.511 233 V N 4.435 124.078 119.914 -0.452 0.000 2.752 233 V HA -0.053 4.067 4.120 -0.000 0.000 0.306 233 V C -1.761 174.217 176.094 -0.193 0.000 1.099 233 V CA -0.541 61.579 62.300 -0.301 0.000 1.240 233 V CB 0.065 31.831 31.823 -0.095 0.000 0.887 233 V HN 0.406 nan 8.190 nan 0.000 0.499 234 P HA 0.110 nan 4.420 nan 0.000 0.271 234 P C -0.648 176.598 177.300 -0.090 0.000 1.218 234 P CA -0.392 62.587 63.100 -0.201 0.000 0.780 234 P CB 0.395 31.669 31.700 -0.711 0.000 0.901 235 N N 2.479 121.226 118.700 0.077 0.000 2.439 235 N HA 0.048 4.788 4.740 -0.000 0.000 0.249 235 N C 0.783 176.373 175.510 0.134 0.000 1.003 235 N CA -0.270 52.846 53.050 0.108 0.000 0.942 235 N CB -0.085 38.526 38.487 0.206 0.000 1.115 235 N HN 0.313 nan 8.380 nan 0.000 0.505 236 N N 2.520 121.257 118.700 0.062 0.000 2.571 236 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 236 N C 0.813 176.342 175.510 0.032 0.000 1.154 236 N CA 0.182 53.290 53.050 0.096 0.000 0.907 236 N CB 0.296 38.825 38.487 0.069 0.000 0.977 236 N HN 0.201 nan 8.380 nan 0.000 0.449 237 V N -0.210 119.663 119.914 -0.069 0.000 2.667 237 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 237 V C 1.004 176.834 176.094 -0.440 0.000 1.065 237 V CA 1.333 63.457 62.300 -0.295 0.000 1.083 237 V CB -0.779 30.770 31.823 -0.457 0.000 0.692 237 V HN 0.308 nan 8.190 nan 0.000 0.468 238 Y N -2.887 117.497 120.300 0.141 0.000 2.467 238 Y HA 0.347 4.896 4.550 -0.000 0.000 0.259 238 Y C 0.923 176.924 175.900 0.169 0.000 1.084 238 Y CA -1.094 57.096 58.100 0.151 0.000 1.275 238 Y CB 0.294 38.844 38.460 0.149 0.000 1.208 238 Y HN 0.158 nan 8.280 nan 0.000 0.511 239 F N 2.078 122.120 119.950 0.153 0.000 2.557 239 F HA 0.360 4.887 4.527 -0.000 0.000 0.384 239 F C 1.250 177.097 175.800 0.078 0.000 1.057 239 F CA 0.773 58.834 58.000 0.101 0.000 1.169 239 F CB 0.252 39.273 39.000 0.034 0.000 1.070 239 F HN 0.336 nan 8.300 nan 0.000 0.554 240 G N 4.774 113.328 108.800 -0.411 0.000 2.162 240 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 240 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 240 G C 1.331 176.157 174.900 -0.123 0.000 0.976 240 G CA 0.441 45.317 45.100 -0.372 0.000 0.655 240 G HN 0.671 nan 8.290 nan 0.000 0.533 241 K N 0.206 120.595 120.400 -0.019 0.000 2.504 241 K HA 0.331 4.651 4.320 -0.000 0.000 0.195 241 K C 1.681 178.284 176.600 0.006 0.000 1.036 241 K CA 0.983 57.281 56.287 0.019 0.000 0.984 241 K CB -0.094 32.454 32.500 0.079 0.000 0.788 241 K HN 0.698 nan 8.250 nan 0.000 0.488 242 A N 0.589 123.402 122.820 -0.012 0.000 2.812 242 A HA 0.106 4.426 4.320 -0.000 0.000 0.294 242 A C 0.984 178.554 177.584 -0.023 0.000 1.014 242 A CA -0.443 51.581 52.037 -0.022 0.000 1.024 242 A CB 0.152 19.139 19.000 -0.022 0.000 1.162 242 A HN 0.234 nan 8.150 nan 0.000 0.511 243 E N 0.495 120.673 120.200 -0.037 0.000 2.033 243 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 243 E C 1.860 178.479 176.600 0.031 0.000 1.011 243 E CA 1.756 58.139 56.400 -0.028 0.000 0.815 243 E CB -0.142 29.529 29.700 -0.049 0.000 0.755 243 E HN 0.585 nan 8.360 nan 0.000 0.451 244 G N 0.800 109.606 108.800 0.010 0.000 2.679 244 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.212 244 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.212 244 G C 0.412 175.311 174.900 -0.000 0.000 1.137 244 G CA -0.090 45.014 45.100 0.007 0.000 0.787 244 G HN 0.008 nan 8.290 nan 0.000 0.534 245 K N 1.915 122.329 120.400 0.023 0.000 2.270 245 K HA 0.117 4.437 4.320 -0.000 0.000 0.276 245 K C 0.108 176.719 176.600 0.019 0.000 1.023 245 K CA -0.474 55.795 56.287 -0.029 0.000 0.955 245 K CB 0.641 33.114 32.500 -0.045 0.000 0.975 245 K HN 0.121 nan 8.250 nan 0.000 0.471 246 N N 0.921 119.524 118.700 -0.161 0.000 2.416 246 N HA 0.003 4.743 4.740 -0.000 0.000 0.246 246 N C -0.239 175.293 175.510 0.037 0.000 1.260 246 N CA 0.023 52.955 53.050 -0.197 0.000 0.897 246 N CB 0.578 38.626 38.487 -0.732 0.000 1.110 246 N HN 0.130 nan 8.380 nan 0.000 0.439 247 V N 2.554 122.597 119.914 0.215 0.000 2.435 247 V HA 0.452 4.571 4.120 -0.000 0.000 0.290 247 V C 0.308 176.522 176.094 0.200 0.000 1.030 247 V CA -0.570 61.817 62.300 0.145 0.000 0.881 247 V CB 1.131 33.061 31.823 0.177 0.000 0.983 247 V HN 0.460 nan 8.190 nan 0.000 0.445 248 I N 5.034 125.672 120.570 0.114 0.000 2.468 248 I HA 0.420 4.590 4.170 -0.000 0.000 0.285 248 I C -1.290 174.934 176.117 0.178 0.000 1.039 248 I CA -0.513 60.944 61.300 0.261 0.000 1.074 248 I CB 1.741 39.888 38.000 0.244 0.000 1.228 248 I HN 0.482 nan 8.210 nan 0.000 0.436 249 Y N 5.185 125.630 120.300 0.242 0.000 2.342 249 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 249 Y C -0.062 176.060 175.900 0.369 0.000 1.067 249 Y CA -0.587 57.673 58.100 0.265 0.000 1.128 249 Y CB 1.964 40.550 38.460 0.211 0.000 1.200 249 Y HN 0.162 nan 8.280 nan 0.000 0.464 250 V N 2.712 122.896 119.914 0.450 0.000 2.444 250 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 250 V C -0.282 175.793 176.094 -0.031 0.000 1.022 250 V CA -0.977 61.515 62.300 0.320 0.000 0.850 250 V CB 1.654 33.672 31.823 0.326 0.000 0.992 250 V HN 0.758 nan 8.190 nan 0.000 0.426 251 S N 5.685 121.279 115.700 -0.177 0.000 2.416 251 S HA 0.442 4.912 4.470 -0.000 0.000 0.287 251 S C -0.415 174.022 174.600 -0.271 0.000 1.139 251 S CA -0.568 57.262 58.200 -0.617 0.000 1.058 251 S CB -0.050 62.928 63.200 -0.371 0.000 0.967 251 S HN 0.453 nan 8.310 nan 0.000 0.495 252 L N 4.987 126.041 121.223 -0.282 0.000 2.295 252 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 252 L C 0.474 177.247 176.870 -0.161 0.000 1.079 252 L CA -0.122 54.646 54.840 -0.120 0.000 0.830 252 L CB 0.306 42.335 42.059 -0.050 0.000 1.200 252 L HN 0.695 nan 8.230 nan 0.000 0.438 253 E N 2.285 122.396 120.200 -0.150 0.000 2.415 253 E HA 0.059 4.408 4.350 -0.000 0.000 0.260 253 E C 0.792 177.272 176.600 -0.200 0.000 1.016 253 E CA 0.598 56.858 56.400 -0.233 0.000 0.924 253 E CB 0.335 29.880 29.700 -0.257 0.000 0.961 253 E HN 0.540 nan 8.360 nan 0.000 0.459 254 S N 1.512 117.008 115.700 -0.341 0.000 3.445 254 S HA -0.255 4.215 4.470 -0.000 0.000 0.319 254 S C 0.044 174.670 174.600 0.044 0.000 1.209 254 S CA 0.686 58.799 58.200 -0.146 0.000 0.934 254 S CB -1.453 61.883 63.200 0.226 0.000 0.999 254 S HN 0.551 nan 8.310 nan 0.000 0.582 255 L N 2.167 123.362 121.223 -0.048 0.000 2.281 255 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 255 L C 0.318 177.204 176.870 0.027 0.000 1.074 255 L CA 0.656 55.487 54.840 -0.015 0.000 0.817 255 L CB 0.768 42.793 42.059 -0.057 0.000 1.168 255 L HN 0.240 nan 8.230 nan 0.000 0.434 256 Q N 2.597 122.404 119.800 0.011 0.000 2.235 256 Q HA 0.305 4.645 4.340 -0.000 0.000 0.256 256 Q C 0.932 176.850 176.000 -0.138 0.000 0.951 256 Q CA -0.549 55.251 55.803 -0.006 0.000 0.890 256 Q CB 1.735 30.544 28.738 0.119 0.000 1.279 256 Q HN 0.741 nan 8.270 nan 0.000 0.444 257 S N 1.149 116.857 115.700 0.013 0.000 2.442 257 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 257 S C 1.459 176.088 174.600 0.049 0.000 1.007 257 S CA 1.192 59.419 58.200 0.045 0.000 0.965 257 S CB -0.302 62.935 63.200 0.062 0.000 0.773 257 S HN 0.694 nan 8.310 nan 0.000 0.504 258 F N 2.715 122.722 119.950 0.094 0.000 2.333 258 F HA -0.038 4.488 4.527 -0.000 0.000 0.300 258 F C 1.593 177.482 175.800 0.148 0.000 1.083 258 F CA 0.298 58.359 58.000 0.102 0.000 1.395 258 F CB -1.003 38.018 39.000 0.035 0.000 1.056 258 F HN 0.239 nan 8.300 nan 0.000 0.529 259 I N 0.819 121.044 120.570 -0.575 0.000 2.546 259 I HA 0.061 4.231 4.170 -0.000 0.000 0.255 259 I C 1.010 177.174 176.117 0.078 0.000 1.163 259 I CA -0.427 60.724 61.300 -0.248 0.000 1.457 259 I CB -1.585 36.186 38.000 -0.382 0.000 1.092 259 I HN 0.197 nan 8.210 nan 0.000 0.434 260 I N 0.643 121.251 120.570 0.063 0.000 2.648 260 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 260 I C 0.424 176.647 176.117 0.176 0.000 1.153 260 I CA 0.419 61.780 61.300 0.102 0.000 1.426 260 I CB -0.183 37.849 38.000 0.055 0.000 1.381 260 I HN 0.228 nan 8.210 nan 0.000 0.571 261 D N 2.385 122.884 120.400 0.164 0.000 2.978 261 D HA -0.321 4.318 4.640 -0.000 0.000 0.205 261 D C -0.235 176.181 176.300 0.193 0.000 1.093 261 D CA 1.543 55.650 54.000 0.178 0.000 1.006 261 D CB -1.565 39.358 40.800 0.206 0.000 1.116 261 D HN 0.773 nan 8.370 nan 0.000 0.419 262 Y N 1.390 121.777 120.300 0.146 0.000 2.425 262 Y HA 0.239 4.789 4.550 -0.000 0.000 0.331 262 Y C 0.771 176.774 175.900 0.172 0.000 1.157 262 Y CA 0.496 58.709 58.100 0.187 0.000 1.372 262 Y CB 0.589 39.218 38.460 0.282 0.000 1.253 262 Y HN -0.266 nan 8.280 nan 0.000 0.536 263 K N 6.607 126.880 120.400 -0.211 0.000 2.270 263 K HA 0.442 4.762 4.320 -0.000 0.000 0.255 263 K C -1.437 175.153 176.600 -0.017 0.000 0.936 263 K CA -0.872 55.403 56.287 -0.020 0.000 0.809 263 K CB 1.884 34.345 32.500 -0.065 0.000 1.131 263 K HN 0.497 nan 8.250 nan 0.000 0.427 264 I N 3.092 123.761 120.570 0.165 0.000 2.362 264 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 264 I C -0.256 175.798 176.117 -0.106 0.000 0.994 264 I CA -0.224 61.096 61.300 0.032 0.000 1.158 264 I CB 1.130 39.177 38.000 0.079 0.000 1.315 264 I HN 0.710 nan 8.210 nan 0.000 0.451 265 D N 5.189 125.515 120.400 -0.123 0.000 2.811 265 D HA -0.192 4.448 4.640 -0.000 0.000 0.231 265 D C 1.241 177.479 176.300 -0.102 0.000 1.157 265 D CA 1.579 55.498 54.000 -0.134 0.000 0.716 265 D CB -1.116 39.571 40.800 -0.189 0.000 1.077 265 D HN 1.123 nan 8.370 nan 0.000 0.428 266 G N -0.892 107.868 108.800 -0.068 0.000 2.148 266 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 266 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 266 G C 0.194 175.089 174.900 -0.008 0.000 0.981 266 G CA 0.674 45.749 45.100 -0.041 0.000 0.670 266 G HN 0.481 nan 8.290 nan 0.000 0.528 267 K N 1.080 121.490 120.400 0.017 0.000 2.235 267 K HA 0.446 4.766 4.320 -0.000 0.000 0.266 267 K C 0.276 177.049 176.600 0.287 0.000 0.980 267 K CA -0.593 55.769 56.287 0.124 0.000 0.849 267 K CB 1.352 33.886 32.500 0.058 0.000 1.098 267 K HN 0.353 nan 8.250 nan 0.000 0.445 268 E N 1.885 122.226 120.200 0.235 0.000 2.465 268 E HA -0.082 4.267 4.350 -0.000 0.000 0.260 268 E C 0.691 177.469 176.600 0.297 0.000 0.980 268 E CA -0.113 56.420 56.400 0.221 0.000 0.927 268 E CB 0.769 30.548 29.700 0.131 0.000 0.934 268 E HN 0.324 nan 8.360 nan 0.000 0.459 269 V N 2.621 122.667 119.914 0.221 0.000 2.407 269 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 269 V C 1.420 177.479 176.094 -0.057 0.000 1.041 269 V CA 1.958 64.254 62.300 -0.008 0.000 1.040 269 V CB -0.131 31.792 31.823 0.167 0.000 0.671 269 V HN 0.786 nan 8.190 nan 0.000 0.455 270 T N -2.226 112.323 114.554 -0.009 0.000 3.377 270 T HA 0.299 4.648 4.350 -0.000 0.000 0.270 270 T C -1.524 173.140 174.700 -0.060 0.000 1.586 270 T CA -1.381 60.670 62.100 -0.081 0.000 1.487 270 T CB 0.903 69.722 68.868 -0.081 0.000 0.994 270 T HN 0.270 nan 8.240 nan 0.000 0.689 271 P HA -0.134 nan 4.420 nan 0.000 0.215 271 P C 1.279 178.547 177.300 -0.054 0.000 1.153 271 P CA 0.693 63.784 63.100 -0.015 0.000 0.853 271 P CB 0.017 31.729 31.700 0.021 0.000 0.788 272 F N 0.701 120.515 119.950 -0.227 0.000 2.146 272 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 272 F C 2.225 177.812 175.800 -0.356 0.000 1.096 272 F CA 1.259 59.083 58.000 -0.293 0.000 1.275 272 F CB -0.877 37.901 39.000 -0.370 0.000 1.008 272 F HN -0.302 nan 8.300 nan 0.000 0.480 273 L N 0.041 121.058 121.223 -0.343 0.000 2.156 273 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 273 L C 2.068 178.735 176.870 -0.339 0.000 1.095 273 L CA 0.780 55.304 54.840 -0.527 0.000 0.770 273 L CB -0.824 41.019 42.059 -0.360 0.000 0.914 273 L HN 0.123 nan 8.230 nan 0.000 0.439 274 N N 0.422 119.014 118.700 -0.180 0.000 2.120 274 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 274 N C 1.734 177.217 175.510 -0.045 0.000 1.024 274 N CA 1.187 54.201 53.050 -0.061 0.000 0.852 274 N CB -0.156 38.344 38.487 0.022 0.000 1.003 274 N HN 0.274 nan 8.380 nan 0.000 0.424 275 K N 0.301 120.595 120.400 -0.177 0.000 2.002 275 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 275 K C 1.709 178.171 176.600 -0.229 0.000 1.048 275 K CA 0.749 56.927 56.287 -0.182 0.000 0.930 275 K CB -0.217 32.109 32.500 -0.289 0.000 0.714 275 K HN -0.070 nan 8.250 nan 0.000 0.438 276 L N 0.837 121.797 121.223 -0.438 0.000 2.129 276 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 276 L C 2.169 178.964 176.870 -0.125 0.000 1.087 276 L CA 1.982 56.610 54.840 -0.353 0.000 0.757 276 L CB -0.932 40.736 42.059 -0.651 0.000 0.896 276 L HN 0.291 nan 8.230 nan 0.000 0.434 277 A N -2.488 120.215 122.820 -0.195 0.000 2.119 277 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 277 A C 1.775 179.101 177.584 -0.430 0.000 1.153 277 A CA 1.018 52.779 52.037 -0.459 0.000 0.692 277 A CB -0.512 17.960 19.000 -0.881 0.000 0.799 277 A HN 0.572 nan 8.150 nan 0.000 0.458 278 H N -0.362 118.650 119.070 -0.097 0.000 2.755 278 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 278 H C -0.271 175.026 175.328 -0.050 0.000 1.055 278 H CA -0.007 56.010 56.048 -0.052 0.000 1.191 278 H CB 0.189 29.920 29.762 -0.052 0.000 1.536 278 H HN 0.693 nan 8.280 nan 0.000 0.529 279 D N 1.130 121.539 120.400 0.015 0.000 2.372 279 D HA -0.099 4.541 4.640 -0.000 0.000 0.243 279 D C 0.784 177.079 176.300 -0.010 0.000 1.297 279 D CA -0.347 53.651 54.000 -0.004 0.000 0.958 279 D CB 0.476 41.259 40.800 -0.028 0.000 1.114 279 D HN 0.101 nan 8.370 nan 0.000 0.496 280 N N -1.568 117.124 118.700 -0.015 0.000 2.321 280 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 280 N C 0.199 175.676 175.510 -0.055 0.000 1.141 280 N CA -0.246 52.786 53.050 -0.031 0.000 0.864 280 N CB 0.589 39.065 38.487 -0.017 0.000 1.100 280 N HN 0.734 nan 8.380 nan 0.000 0.510 281 E N -0.559 119.607 120.200 -0.057 0.000 2.879 281 E HA 0.133 4.483 4.350 -0.000 0.000 0.206 281 E C -0.597 175.931 176.600 -0.121 0.000 0.969 281 E CA 0.112 56.477 56.400 -0.058 0.000 1.496 281 E CB 0.285 30.019 29.700 0.057 0.000 1.454 281 E HN 0.031 nan 8.360 nan 0.000 0.750 282 T N 1.471 116.008 114.554 -0.029 0.000 2.806 282 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 282 T C -0.562 174.118 174.700 -0.033 0.000 0.966 282 T CA -0.375 61.761 62.100 0.061 0.000 1.060 282 T CB 0.303 69.287 68.868 0.194 0.000 0.927 282 T HN 0.030 nan 8.240 nan 0.000 0.485 283 F N 3.589 123.547 119.950 0.014 0.000 2.541 283 F HA 0.236 4.763 4.527 -0.000 0.000 0.378 283 F C 0.181 175.913 175.800 -0.113 0.000 1.068 283 F CA -0.265 57.639 58.000 -0.159 0.000 1.199 283 F CB 0.049 38.976 39.000 -0.121 0.000 1.091 283 F HN 0.485 nan 8.300 nan 0.000 0.555 284 Y N 4.879 124.971 120.300 -0.347 0.000 2.376 284 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 284 Y C -1.677 173.855 175.900 -0.613 0.000 0.965 284 Y CA -2.470 55.400 58.100 -0.384 0.000 1.078 284 Y CB 0.983 39.278 38.460 -0.275 0.000 1.193 284 Y HN 0.402 nan 8.280 nan 0.000 0.452 285 F N 5.677 125.050 119.950 -0.961 0.000 2.445 285 F HA 0.273 4.800 4.527 -0.000 0.000 0.348 285 F C 0.404 175.626 175.800 -0.965 0.000 1.125 285 F CA -0.788 56.773 58.000 -0.732 0.000 0.983 285 F CB 1.407 40.146 39.000 -0.434 0.000 1.198 285 F HN 0.573 nan 8.300 nan 0.000 0.436 286 D N 0.000 120.043 120.400 -0.596 0.000 2.398 286 D HA 0.031 4.671 4.640 -0.000 0.000 0.210 286 D C -0.082 176.048 176.300 -0.283 0.000 1.094 286 D CA 0.177 53.907 54.000 -0.450 0.000 0.839 286 D CB 0.038 40.678 40.800 -0.265 0.000 0.963 286 D HN 0.270 nan 8.370 nan 0.000 0.506 287 N N 0.521 119.064 118.700 -0.262 0.000 2.599 287 N HA 0.139 4.878 4.740 -0.000 0.000 0.309 287 N C -1.467 173.845 175.510 -0.329 0.000 1.743 287 N CA -0.401 52.372 53.050 -0.462 0.000 0.918 287 N CB 0.364 38.496 38.487 -0.592 0.000 1.339 287 N HN 0.143 nan 8.380 nan 0.000 0.493 288 F N 0.984 120.634 119.950 -0.500 0.000 2.436 288 F HA 0.564 5.091 4.527 -0.000 0.000 0.340 288 F C -1.052 174.486 175.800 -0.437 0.000 1.113 288 F CA -0.881 56.947 58.000 -0.287 0.000 1.022 288 F CB 0.620 39.503 39.000 -0.196 0.000 1.128 288 F HN -0.156 nan 8.300 nan 0.000 0.466 289 F N 4.243 123.852 119.950 -0.568 0.000 2.508 289 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 289 F C -0.080 175.370 175.800 -0.584 0.000 1.090 289 F CA -0.873 56.895 58.000 -0.388 0.000 0.945 289 F CB 1.184 40.111 39.000 -0.121 0.000 1.156 289 F HN 0.596 nan 8.300 nan 0.000 0.463 290 H N -0.001 118.990 119.070 -0.130 0.000 2.615 290 H HA 0.383 4.939 4.556 -0.000 0.000 0.363 290 H C -0.680 174.591 175.328 -0.095 0.000 1.148 290 H CA -0.469 55.521 56.048 -0.097 0.000 1.401 290 H CB 0.815 30.605 29.762 0.048 0.000 1.461 290 H HN 0.672 nan 8.280 nan 0.000 0.588 291 Q N 1.542 121.289 119.800 -0.087 0.000 2.129 291 Q HA 0.139 4.479 4.340 -0.000 0.000 0.274 291 Q C -0.353 175.718 176.000 0.118 0.000 0.854 291 Q CA -0.226 55.556 55.803 -0.035 0.000 1.123 291 Q CB 0.920 29.736 28.738 0.130 0.000 1.226 291 Q HN 0.912 nan 8.270 nan 0.000 0.454 292 T N -3.129 111.583 114.554 0.263 0.000 2.849 292 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 292 T C 0.739 175.523 174.700 0.140 0.000 1.004 292 T CA 0.005 62.225 62.100 0.199 0.000 1.021 292 T CB 1.804 70.784 68.868 0.186 0.000 1.013 292 T HN 0.206 nan 8.240 nan 0.000 0.527 293 G N -0.524 108.308 108.800 0.052 0.000 3.356 293 G HA2 0.305 4.265 3.960 -0.000 0.000 0.178 293 G HA3 0.305 4.265 3.960 -0.000 0.000 0.178 293 G C 0.398 175.288 174.900 -0.016 0.000 1.130 293 G CA -0.592 44.531 45.100 0.039 0.000 0.800 293 G HN 0.670 nan 8.290 nan 0.000 0.669 294 Q N 0.003 119.791 119.800 -0.019 0.000 2.472 294 Q HA 0.113 4.453 4.340 -0.000 0.000 0.208 294 Q C 2.087 178.049 176.000 -0.063 0.000 0.958 294 Q CA 0.638 56.436 55.803 -0.009 0.000 0.932 294 Q CB 0.302 29.062 28.738 0.038 0.000 1.007 294 Q HN 0.489 nan 8.270 nan 0.000 0.508 295 G N 0.814 109.469 108.800 -0.241 0.000 2.813 295 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.209 295 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.209 295 G C -0.030 174.330 174.900 -0.899 0.000 1.150 295 G CA -0.292 44.383 45.100 -0.709 0.000 0.785 295 G HN 0.102 nan 8.290 nan 0.000 0.535 299 D N 3.232 123.329 120.400 -0.503 0.000 2.097 299 D HA 0.145 4.785 4.640 -0.000 0.000 0.195 299 D C 2.225 178.525 176.300 0.000 0.000 0.989 299 D CA 1.895 55.796 54.000 -0.164 0.000 0.827 299 D CB -0.665 40.053 40.800 -0.136 0.000 0.966 299 D HN 0.642 nan 8.370 nan 0.000 0.456 300 A N 1.115 123.925 122.820 -0.016 0.000 1.883 300 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 300 A C 2.066 179.650 177.584 0.000 0.000 1.186 300 A CA 1.727 53.788 52.037 0.040 0.000 0.624 300 A CB -0.621 18.486 19.000 0.177 0.000 0.822 300 A HN 0.239 nan 8.150 nan 0.000 0.444 301 E N -1.413 118.801 120.200 0.024 0.000 2.058 301 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 301 E C 0.870 177.581 176.600 0.185 0.000 0.997 301 E CA 0.733 57.184 56.400 0.084 0.000 0.801 301 E CB -0.250 29.507 29.700 0.095 0.000 0.746 301 E HN 0.616 nan 8.360 nan 0.000 0.450 306 N N -0.229 118.219 118.700 -0.420 0.000 2.317 306 N HA 0.035 4.774 4.740 -0.000 0.000 0.199 306 N C -0.146 175.157 175.510 -0.344 0.000 1.145 306 N CA 0.830 53.594 53.050 -0.478 0.000 0.882 306 N CB 1.365 39.326 38.487 -0.877 0.000 1.113 306 N HN 0.009 nan 8.380 nan 0.000 0.486 307 S N 0.531 116.048 115.700 -0.305 0.000 3.641 307 S HA -0.160 4.310 4.470 -0.000 0.000 0.346 307 S C -0.353 174.123 174.600 -0.207 0.000 1.074 307 S CA 0.330 58.395 58.200 -0.225 0.000 1.026 307 S CB -1.614 61.499 63.200 -0.146 0.000 0.908 307 S HN 0.266 nan 8.310 nan 0.000 0.479 308 L N 1.075 122.157 121.223 -0.235 0.000 2.370 308 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 308 L C 0.084 176.973 176.870 0.032 0.000 1.002 308 L CA -1.182 53.630 54.840 -0.046 0.000 0.818 308 L CB 1.158 43.262 42.059 0.076 0.000 1.325 308 L HN 0.172 nan 8.230 nan 0.000 0.418 309 Y N 2.430 122.840 120.300 0.183 0.000 2.397 309 Y HA 0.147 4.697 4.550 -0.000 0.000 0.335 309 Y C -1.677 174.355 175.900 0.220 0.000 1.213 309 Y CA -1.000 57.206 58.100 0.178 0.000 1.391 309 Y CB 0.073 38.595 38.460 0.103 0.000 1.293 309 Y HN 0.363 nan 8.280 nan 0.000 0.557 310 P HA 0.134 nan 4.420 nan 0.000 0.297 310 P C -0.777 176.548 177.300 0.043 0.000 1.303 310 P CA -0.357 62.777 63.100 0.056 0.000 0.753 310 P CB 0.932 32.649 31.700 0.029 0.000 1.281 311 L N -0.597 120.602 121.223 -0.040 0.000 2.436 311 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 311 L C 2.000 178.876 176.870 0.011 0.000 1.168 311 L CA -0.443 54.388 54.840 -0.015 0.000 0.815 311 L CB 0.153 42.188 42.059 -0.040 0.000 1.109 311 L HN 0.383 nan 8.230 nan 0.000 0.462 312 A N 1.584 124.413 122.820 0.014 0.000 1.969 312 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 312 A C 0.774 178.367 177.584 0.015 0.000 1.169 312 A CA 1.049 53.097 52.037 0.017 0.000 0.635 312 A CB -0.020 18.985 19.000 0.009 0.000 0.810 312 A HN 0.743 nan 8.150 nan 0.000 0.445 313 Q N -1.771 118.034 119.800 0.009 0.000 2.372 313 Q HA 0.487 4.827 4.340 -0.000 0.000 0.273 313 Q C 0.196 176.201 176.000 0.007 0.000 1.078 313 Q CA 0.040 55.850 55.803 0.010 0.000 0.806 313 Q CB 1.852 30.596 28.738 0.010 0.000 1.332 313 Q HN 0.855 nan 8.270 nan 0.000 0.435 314 G N 1.692 110.503 108.800 0.018 0.000 2.698 314 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.233 314 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.233 314 G C -0.668 174.240 174.900 0.014 0.000 1.352 314 G CA -0.071 45.048 45.100 0.031 0.000 0.879 314 G HN 0.659 nan 8.290 nan 0.000 0.567 315 S N -1.421 114.299 115.700 0.033 0.000 2.498 315 S HA 0.516 4.986 4.470 -0.000 0.000 0.317 315 S C 1.164 175.744 174.600 -0.033 0.000 1.090 315 S CA 0.516 58.714 58.200 -0.004 0.000 1.089 315 S CB 1.563 64.857 63.200 0.157 0.000 0.997 315 S HN 2.025 nan 8.310 nan 0.000 0.470 316 V N 6.384 126.220 119.914 -0.130 0.000 2.392 316 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 316 V C 1.620 177.641 176.094 -0.123 0.000 1.059 316 V CA 2.060 64.215 62.300 -0.241 0.000 1.051 316 V CB -0.855 30.594 31.823 -0.623 0.000 0.658 316 V HN 0.934 nan 8.190 nan 0.000 0.455 317 F N -0.006 119.802 119.950 -0.236 0.000 2.134 317 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 317 F C 2.335 178.125 175.800 -0.018 0.000 1.097 317 F CA 2.093 60.033 58.000 -0.100 0.000 1.264 317 F CB -0.706 38.256 39.000 -0.064 0.000 1.001 317 F HN 0.040 nan 8.300 nan 0.000 0.479 318 V N -0.406 119.629 119.914 0.203 0.000 2.453 318 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 318 V C 1.765 177.892 176.094 0.055 0.000 1.048 318 V CA 1.769 64.153 62.300 0.139 0.000 1.049 318 V CB -0.433 31.482 31.823 0.154 0.000 0.672 318 V HN 0.342 nan 8.190 nan 0.000 0.457 319 N N -0.706 118.006 118.700 0.021 0.000 2.294 319 N HA 0.075 4.815 4.740 -0.000 0.000 0.186 319 N C 0.991 176.486 175.510 -0.024 0.000 1.107 319 N CA 0.303 53.351 53.050 -0.002 0.000 0.884 319 N CB 0.541 39.025 38.487 -0.004 0.000 1.030 319 N HN 0.273 nan 8.380 nan 0.000 0.482 320 K N 0.133 120.501 120.400 -0.053 0.000 2.619 320 K HA 0.370 4.690 4.320 -0.000 0.000 0.201 320 K C 0.703 177.267 176.600 -0.060 0.000 1.090 320 K CA -0.150 56.100 56.287 -0.061 0.000 1.063 320 K CB 0.937 33.371 32.500 -0.110 0.000 0.810 320 K HN -0.044 nan 8.250 nan 0.000 0.506 321 A N 0.425 123.209 122.820 -0.060 0.000 2.121 321 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 321 A C 1.786 179.353 177.584 -0.029 0.000 1.154 321 A CA 1.248 53.245 52.037 -0.068 0.000 0.679 321 A CB 0.017 18.977 19.000 -0.067 0.000 0.795 321 A HN 0.147 nan 8.150 nan 0.000 0.458 322 Q N 0.180 119.972 119.800 -0.014 0.000 2.444 322 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 322 Q C -0.124 175.875 176.000 -0.001 0.000 0.948 322 Q CA -0.095 55.706 55.803 -0.003 0.000 0.946 322 Q CB -0.164 28.575 28.738 0.001 0.000 1.027 322 Q HN 0.590 nan 8.270 nan 0.000 0.513 323 N N -0.031 118.669 118.700 0.001 0.000 2.441 323 N HA 0.019 4.759 4.740 -0.000 0.000 0.251 323 N C -0.746 174.771 175.510 0.011 0.000 1.242 323 N CA 0.453 53.510 53.050 0.011 0.000 0.898 323 N CB 0.698 39.208 38.487 0.037 0.000 1.100 323 N HN -0.077 nan 8.380 nan 0.000 0.443 324 T N 2.697 117.247 114.554 -0.006 0.000 2.832 324 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 324 T C 0.085 174.791 174.700 0.010 0.000 0.968 324 T CA -0.127 61.971 62.100 -0.003 0.000 1.107 324 T CB 0.059 68.901 68.868 -0.042 0.000 0.916 324 T HN 0.149 nan 8.240 nan 0.000 0.517 325 L N 3.132 124.369 121.223 0.023 0.000 2.371 325 L HA 0.471 4.811 4.340 -0.000 0.000 0.262 325 L C 0.176 177.030 176.870 -0.026 0.000 1.006 325 L CA -0.849 53.985 54.840 -0.010 0.000 0.818 325 L CB 2.256 44.308 42.059 -0.013 0.000 1.354 325 L HN 0.560 nan 8.230 nan 0.000 0.415 326 Q N 1.068 120.770 119.800 -0.163 0.000 2.628 326 Q HA 0.277 4.617 4.340 -0.000 0.000 0.397 326 Q C -0.693 175.123 176.000 -0.306 0.000 0.916 326 Q CA -0.309 55.240 55.803 -0.423 0.000 1.071 326 Q CB 1.305 29.633 28.738 -0.684 0.000 1.367 326 Q HN 0.565 nan 8.270 nan 0.000 0.404 327 S N -0.152 115.465 115.700 -0.139 0.000 2.584 327 S HA 0.029 4.499 4.470 -0.000 0.000 0.270 327 S C 1.735 176.216 174.600 -0.197 0.000 1.346 327 S CA -0.557 57.531 58.200 -0.186 0.000 1.018 327 S CB 1.417 64.524 63.200 -0.156 0.000 0.899 327 S HN 0.253 nan 8.310 nan 0.000 0.542 328 V N 3.863 123.607 119.914 -0.282 0.000 2.231 328 V HA -0.184 3.935 4.120 -0.000 0.000 0.250 328 V C -0.651 175.151 176.094 -0.486 0.000 1.058 328 V CA 1.942 64.026 62.300 -0.360 0.000 1.022 328 V CB -1.745 29.900 31.823 -0.297 0.000 0.640 328 V HN 0.740 nan 8.190 nan 0.000 0.445 329 P HA -0.156 nan 4.420 nan 0.000 0.218 329 P C 1.478 178.638 177.300 -0.234 0.000 1.148 329 P CA 2.194 64.936 63.100 -0.598 0.000 0.822 329 P CB -0.119 31.334 31.700 -0.413 0.000 0.784 330 A N -0.652 122.098 122.820 -0.117 0.000 1.970 330 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 330 A C 2.271 179.893 177.584 0.063 0.000 1.170 330 A CA 0.826 52.872 52.037 0.014 0.000 0.645 330 A CB -1.365 17.746 19.000 0.184 0.000 0.816 330 A HN 0.102 nan 8.150 nan 0.000 0.447 331 I N -0.122 120.525 120.570 0.128 0.000 2.179 331 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 331 I C 1.845 177.964 176.117 0.004 0.000 1.088 331 I CA 1.132 62.514 61.300 0.137 0.000 1.357 331 I CB -0.250 37.688 38.000 -0.102 0.000 1.051 331 I HN 0.233 nan 8.210 nan 0.000 0.409 332 L N 0.445 121.594 121.223 -0.124 0.000 2.610 332 L HA -0.068 4.272 4.340 -0.000 0.000 0.232 332 L C 2.256 179.153 176.870 0.045 0.000 1.149 332 L CA 0.428 55.180 54.840 -0.147 0.000 0.872 332 L CB -0.591 41.172 42.059 -0.494 0.000 0.992 332 L HN 0.197 nan 8.230 nan 0.000 0.447 333 K N 0.477 120.893 120.400 0.026 0.000 2.063 333 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 333 K C 2.274 178.911 176.600 0.062 0.000 1.048 333 K CA 1.768 58.090 56.287 0.059 0.000 0.928 333 K CB -0.182 32.317 32.500 -0.000 0.000 0.713 333 K HN 0.386 nan 8.250 nan 0.000 0.442 334 S N 0.999 116.719 115.700 0.033 0.000 2.547 334 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 334 S C 1.014 175.662 174.600 0.080 0.000 0.980 334 S CA 0.727 58.950 58.200 0.039 0.000 0.941 334 S CB 0.050 63.270 63.200 0.034 0.000 0.763 334 S HN 0.113 nan 8.310 nan 0.000 0.532 335 K N 1.194 121.675 120.400 0.135 0.000 2.537 335 K HA 0.272 4.591 4.320 -0.000 0.000 0.206 335 K C -0.296 176.435 176.600 0.218 0.000 1.041 335 K CA -0.287 56.114 56.287 0.189 0.000 1.090 335 K CB -0.206 32.448 32.500 0.257 0.000 0.833 335 K HN 0.259 nan 8.250 nan 0.000 0.493 336 N N 0.532 119.328 118.700 0.160 0.000 2.776 336 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 336 N C -0.955 174.625 175.510 0.116 0.000 1.112 336 N CA 0.756 53.870 53.050 0.107 0.000 0.733 336 N CB -2.342 36.170 38.487 0.041 0.000 1.097 336 N HN 0.392 nan 8.380 nan 0.000 0.558 337 Y N 0.880 121.221 120.300 0.069 0.000 2.436 337 Y HA 0.149 4.699 4.550 -0.000 0.000 0.336 337 Y C 1.310 177.297 175.900 0.144 0.000 1.049 337 Y CA 0.077 58.247 58.100 0.117 0.000 1.294 337 Y CB 0.801 39.331 38.460 0.117 0.000 1.179 337 Y HN -0.114 nan 8.280 nan 0.000 0.520 338 T N 3.354 118.081 114.554 0.289 0.000 2.856 338 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 338 T C -0.192 174.714 174.700 0.342 0.000 0.980 338 T CA -0.753 61.509 62.100 0.271 0.000 1.091 338 T CB 0.541 69.553 68.868 0.241 0.000 0.936 338 T HN 0.643 nan 8.240 nan 0.000 0.503 339 S N 0.853 116.705 115.700 0.253 0.000 2.536 339 S HA 0.885 5.355 4.470 -0.000 0.000 0.298 339 S C -0.885 173.763 174.600 0.079 0.000 1.083 339 S CA -1.037 57.312 58.200 0.247 0.000 0.995 339 S CB 1.975 65.302 63.200 0.212 0.000 1.058 339 S HN 1.038 nan 8.310 nan 0.000 0.488 340 A N 1.664 124.495 122.820 0.018 0.000 2.517 340 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 340 A C -0.486 176.904 177.584 -0.323 0.000 1.050 340 A CA -0.777 51.122 52.037 -0.231 0.000 0.694 340 A CB 1.345 20.233 19.000 -0.187 0.000 1.277 340 A HN 0.784 nan 8.150 nan 0.000 0.400 341 T N 1.643 115.886 114.554 -0.519 0.000 2.859 341 T HA 0.683 5.032 4.350 -0.000 0.000 0.281 341 T C -0.936 173.620 174.700 -0.240 0.000 1.005 341 T CA 0.087 61.950 62.100 -0.395 0.000 1.025 341 T CB 0.422 68.895 68.868 -0.659 0.000 0.977 341 T HN 0.338 nan 8.240 nan 0.000 0.458 342 F N 2.124 122.103 119.950 0.048 0.000 2.449 342 F HA 0.544 5.071 4.527 -0.000 0.000 0.342 342 F C 0.231 176.322 175.800 0.484 0.000 1.127 342 F CA -0.766 57.398 58.000 0.274 0.000 0.975 342 F CB 1.413 40.270 39.000 -0.238 0.000 1.146 342 F HN 0.585 nan 8.300 nan 0.000 0.444 343 H N 0.796 120.183 119.070 0.528 0.000 3.026 343 H HA 0.414 4.970 4.556 -0.000 0.000 0.352 343 H C 0.198 175.439 175.328 -0.146 0.000 1.090 343 H CA -1.005 55.095 56.048 0.087 0.000 1.268 343 H CB 1.936 31.873 29.762 0.293 0.000 1.816 343 H HN 0.621 nan 8.280 nan 0.000 0.518 344 G N 3.162 111.352 108.800 -1.016 0.000 3.332 344 G HA2 0.047 4.007 3.960 -0.000 0.000 0.242 344 G HA3 0.047 4.007 3.960 -0.000 0.000 0.242 344 G C -0.030 174.506 174.900 -0.606 0.000 1.276 344 G CA -0.085 44.522 45.100 -0.822 0.000 0.988 344 G HN 0.542 nan 8.290 nan 0.000 0.517 345 N N -0.955 117.367 118.700 -0.630 0.000 2.571 345 N HA 0.372 5.112 4.740 -0.000 0.000 0.273 345 N C -0.229 175.241 175.510 -0.066 0.000 1.340 345 N CA -0.517 52.325 53.050 -0.345 0.000 0.789 345 N CB 1.549 39.773 38.487 -0.439 0.000 1.514 345 N HN -0.106 nan 8.380 nan 0.000 0.499 346 T N -0.074 114.480 114.554 0.001 0.000 2.906 346 T HA -0.018 4.332 4.350 -0.000 0.000 0.320 346 T C 1.370 176.135 174.700 0.109 0.000 1.088 346 T CA 0.419 62.547 62.100 0.046 0.000 1.120 346 T CB 0.200 69.108 68.868 0.065 0.000 1.000 346 T HN 0.538 nan 8.240 nan 0.000 0.550 347 Q N 2.142 121.928 119.800 -0.024 0.000 2.369 347 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 347 Q C 1.683 177.820 176.000 0.228 0.000 0.963 347 Q CA 1.487 57.268 55.803 -0.037 0.000 0.894 347 Q CB -0.462 28.089 28.738 -0.313 0.000 0.965 347 Q HN 0.832 nan 8.270 nan 0.000 0.475 348 T N -2.567 112.100 114.554 0.188 0.000 3.067 348 T HA 0.067 4.417 4.350 -0.000 0.000 0.257 348 T C 0.285 175.097 174.700 0.186 0.000 1.105 348 T CA -0.511 61.690 62.100 0.169 0.000 1.104 348 T CB -0.272 68.657 68.868 0.103 0.000 0.925 348 T HN 0.237 nan 8.240 nan 0.000 0.498 349 F N 1.693 121.703 119.950 0.100 0.000 2.578 349 F HA 0.311 4.838 4.527 -0.000 0.000 0.376 349 F C 0.228 176.120 175.800 0.152 0.000 1.085 349 F CA -0.587 57.441 58.000 0.047 0.000 1.260 349 F CB -0.035 39.010 39.000 0.075 0.000 1.095 349 F HN 0.372 nan 8.300 nan 0.000 0.573 350 W N 4.976 126.165 121.300 -0.185 0.000 4.973 350 W HA -0.391 4.269 4.660 -0.000 0.000 0.350 350 W C 1.116 177.690 176.519 0.092 0.000 1.280 350 W CA 0.617 57.921 57.345 -0.069 0.000 0.854 350 W CB -1.597 27.830 29.460 -0.054 0.000 2.367 350 W HN 0.787 nan 8.180 nan 0.000 1.511 351 N N -0.633 118.212 118.700 0.241 0.000 2.708 351 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 351 N C 1.222 176.862 175.510 0.217 0.000 1.097 351 N CA 1.873 55.046 53.050 0.204 0.000 0.710 351 N CB -0.685 37.906 38.487 0.174 0.000 1.032 351 N HN 0.530 nan 8.380 nan 0.000 0.551 352 R N -0.128 120.518 120.500 0.245 0.000 2.096 352 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 352 R C 1.768 178.019 176.300 -0.082 0.000 1.127 352 R CA 1.623 57.711 56.100 -0.020 0.000 0.968 352 R CB -0.332 29.884 30.300 -0.139 0.000 0.861 352 R HN 0.635 nan 8.270 nan 0.000 0.440 353 N N 0.957 119.808 118.700 0.251 0.000 2.381 353 N HA -0.153 4.587 4.740 -0.000 0.000 0.182 353 N C 0.672 176.383 175.510 0.335 0.000 1.025 353 N CA 0.859 54.172 53.050 0.438 0.000 0.888 353 N CB -0.044 38.680 38.487 0.396 0.000 0.965 353 N HN 0.327 nan 8.380 nan 0.000 0.438 357 K N 1.038 121.547 120.400 0.181 0.000 2.097 357 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 357 K C 1.997 178.505 176.600 -0.153 0.000 1.050 357 K CA 1.241 57.478 56.287 -0.083 0.000 0.938 357 K CB -0.075 32.425 32.500 0.000 0.000 0.718 357 K HN 0.203 nan 8.250 nan 0.000 0.442 358 A N 1.576 124.366 122.820 -0.050 0.000 2.067 358 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 358 A C 1.537 179.091 177.584 -0.051 0.000 1.158 358 A CA 1.264 53.280 52.037 -0.035 0.000 0.661 358 A CB -0.186 18.800 19.000 -0.023 0.000 0.801 358 A HN 0.297 nan 8.150 nan 0.000 0.452 359 E N -1.581 118.567 120.200 -0.086 0.000 2.472 359 E HA 0.261 4.611 4.350 -0.000 0.000 0.196 359 E C 0.969 177.474 176.600 -0.158 0.000 1.033 359 E CA 0.206 56.548 56.400 -0.096 0.000 0.886 359 E CB 0.056 29.713 29.700 -0.072 0.000 0.944 359 E HN 0.674 nan 8.360 nan 0.000 0.492 360 G N 2.349 110.960 108.800 -0.316 0.000 2.198 360 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 360 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 360 G C 0.209 174.885 174.900 -0.373 0.000 1.042 360 G CA -0.188 44.596 45.100 -0.526 0.000 0.791 360 G HN 0.169 nan 8.290 nan 0.000 0.502 361 I N 0.975 121.361 120.570 -0.307 0.000 2.587 361 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 361 I C 1.098 177.233 176.117 0.030 0.000 1.134 361 I CA -0.033 61.158 61.300 -0.182 0.000 1.410 361 I CB 0.537 38.297 38.000 -0.401 0.000 1.392 361 I HN 0.068 nan 8.210 nan 0.000 0.545 362 D N 5.647 126.139 120.400 0.154 0.000 2.149 362 D HA -0.027 4.612 4.640 -0.000 0.000 0.201 362 D C 0.480 176.968 176.300 0.315 0.000 0.972 362 D CA 1.419 55.630 54.000 0.351 0.000 0.835 362 D CB 0.519 41.463 40.800 0.240 0.000 0.966 362 D HN 0.536 nan 8.370 nan 0.000 0.476 363 K N -0.247 120.161 120.400 0.013 0.000 2.468 363 K HA 0.348 4.667 4.320 -0.000 0.000 0.252 363 K C -1.272 175.002 176.600 -0.543 0.000 0.932 363 K CA -0.503 55.628 56.287 -0.261 0.000 0.794 363 K CB 2.718 34.917 32.500 -0.501 0.000 1.241 363 K HN -0.100 nan 8.250 nan 0.000 0.428 364 F N 3.969 123.445 119.950 -0.790 0.000 2.532 364 F HA 0.371 4.898 4.527 -0.000 0.000 0.365 364 F C -1.140 174.323 175.800 -0.562 0.000 1.112 364 F CA -1.153 56.432 58.000 -0.692 0.000 1.082 364 F CB 0.543 39.105 39.000 -0.731 0.000 1.319 364 F HN 0.445 nan 8.300 nan 0.000 0.457 365 F N 4.829 124.726 119.950 -0.087 0.000 2.423 365 F HA 0.168 4.695 4.527 -0.000 0.000 0.356 365 F C 0.594 176.526 175.800 0.220 0.000 1.170 365 F CA -0.649 57.170 58.000 -0.301 0.000 1.163 365 F CB -0.098 38.519 39.000 -0.638 0.000 1.318 365 F HN 0.437 nan 8.300 nan 0.000 0.569 366 D N 0.074 120.647 120.400 0.290 0.000 2.595 366 D HA 0.129 4.769 4.640 -0.000 0.000 0.268 366 D C 1.381 177.941 176.300 0.433 0.000 1.181 366 D CA -0.271 53.829 54.000 0.167 0.000 1.085 366 D CB 0.154 40.695 40.800 -0.431 0.000 1.186 366 D HN 0.262 nan 8.370 nan 0.000 0.621 367 S N -1.146 114.685 115.700 0.219 0.000 2.462 367 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 367 S C 1.837 176.583 174.600 0.244 0.000 1.003 367 S CA 1.100 59.439 58.200 0.232 0.000 0.970 367 S CB -0.890 62.335 63.200 0.042 0.000 0.762 367 S HN 0.663 nan 8.310 nan 0.000 0.510 368 A N -0.257 122.663 122.820 0.167 0.000 2.119 368 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 368 A C 1.550 179.090 177.584 -0.073 0.000 1.152 368 A CA 0.435 52.477 52.037 0.007 0.000 0.708 368 A CB -0.617 18.320 19.000 -0.106 0.000 0.805 368 A HN 0.648 nan 8.150 nan 0.000 0.460 369 Y N -2.146 118.182 120.300 0.046 0.000 2.500 369 Y HA 0.195 4.745 4.550 -0.000 0.000 0.270 369 Y C -0.071 175.650 175.900 -0.299 0.000 1.134 369 Y CA 0.037 58.058 58.100 -0.131 0.000 1.293 369 Y CB 0.022 38.364 38.460 -0.198 0.000 1.063 369 Y HN 0.315 nan 8.280 nan 0.000 0.534 370 Y N 0.207 120.640 120.300 0.222 0.000 2.420 370 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 370 Y C 0.300 176.255 175.900 0.091 0.000 1.094 370 Y CA -1.656 56.539 58.100 0.159 0.000 1.126 370 Y CB 0.712 39.279 38.460 0.179 0.000 1.217 370 Y HN -0.119 nan 8.280 nan 0.000 0.462 374 E N 0.447 120.650 120.200 0.005 0.000 2.187 374 E HA -0.265 4.084 4.350 -0.000 0.000 0.199 374 E C 0.325 176.923 176.600 -0.002 0.000 1.004 374 E CA 1.265 57.663 56.400 -0.004 0.000 0.813 374 E CB 0.011 29.709 29.700 -0.004 0.000 0.736 374 E HN 0.552 nan 8.360 nan 0.000 0.468 375 E N 1.195 121.400 120.200 0.008 0.000 2.072 375 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 375 E C 1.641 178.251 176.600 0.017 0.000 0.982 375 E CA 0.672 57.080 56.400 0.013 0.000 0.803 375 E CB -0.334 29.380 29.700 0.023 0.000 0.755 375 E HN 0.405 nan 8.360 nan 0.000 0.453 376 N N 1.240 119.955 118.700 0.025 0.000 2.412 376 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 376 N C 0.566 176.082 175.510 0.011 0.000 1.101 376 N CA 0.491 53.563 53.050 0.037 0.000 0.881 376 N CB 0.515 39.039 38.487 0.061 0.000 0.969 376 N HN 0.179 nan 8.380 nan 0.000 0.459 377 T N -1.924 112.623 114.554 -0.012 0.000 2.855 377 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 377 T C 0.090 174.757 174.700 -0.054 0.000 1.007 377 T CA -0.655 61.421 62.100 -0.041 0.000 1.009 377 T CB 3.189 72.029 68.868 -0.046 0.000 0.983 377 T HN -0.115 nan 8.240 nan 0.000 0.455 378 K N 1.653 122.010 120.400 -0.071 0.000 2.750 378 K HA 0.382 4.701 4.320 -0.000 0.000 0.272 378 K C 1.786 178.323 176.600 -0.106 0.000 0.975 378 K CA -0.727 55.512 56.287 -0.080 0.000 1.410 378 K CB 0.452 32.904 32.500 -0.079 0.000 3.286 378 K HN 0.688 nan 8.250 nan 0.000 1.039 379 N N -0.575 118.056 118.700 -0.115 0.000 2.004 379 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 379 N C 1.452 176.767 175.510 -0.324 0.000 1.064 379 N CA 1.674 54.587 53.050 -0.228 0.000 0.855 379 N CB -0.076 38.271 38.487 -0.233 0.000 1.056 379 N HN 0.316 nan 8.380 nan 0.000 0.423 380 Y N 0.325 120.491 120.300 -0.223 0.000 2.471 380 Y HA 0.295 4.844 4.550 -0.000 0.000 0.286 380 Y C 1.055 176.766 175.900 -0.315 0.000 1.188 380 Y CA 0.394 58.302 58.100 -0.320 0.000 1.286 380 Y CB 0.379 38.571 38.460 -0.447 0.000 1.072 380 Y HN 0.336 nan 8.280 nan 0.000 0.517 384 D N 1.483 122.030 120.400 0.245 0.000 2.144 384 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 384 D C 1.169 177.654 176.300 0.309 0.000 0.984 384 D CA 1.496 55.656 54.000 0.267 0.000 0.834 384 D CB 0.289 41.275 40.800 0.310 0.000 0.955 384 D HN 0.363 nan 8.370 nan 0.000 0.465 385 K N 0.284 120.845 120.400 0.267 0.000 1.985 385 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 385 K C -0.650 176.047 176.600 0.162 0.000 1.047 385 K CA 1.319 57.697 56.287 0.153 0.000 0.932 385 K CB -0.800 31.731 32.500 0.052 0.000 0.716 385 K HN 0.213 nan 8.250 nan 0.000 0.439 386 P HA -0.171 nan 4.420 nan 0.000 0.221 386 P C 1.306 178.709 177.300 0.172 0.000 1.150 386 P CA 1.071 64.260 63.100 0.149 0.000 0.800 386 P CB -0.040 31.745 31.700 0.142 0.000 0.787 387 F N 0.669 120.609 119.950 -0.018 0.000 2.095 387 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 387 F C 1.954 177.700 175.800 -0.091 0.000 1.104 387 F CA 1.456 59.354 58.000 -0.170 0.000 1.232 387 F CB -1.187 37.559 39.000 -0.423 0.000 0.987 387 F HN -0.297 nan 8.300 nan 0.000 0.475 388 F N 1.091 120.826 119.950 -0.358 0.000 2.102 388 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 388 F C 2.636 178.308 175.800 -0.213 0.000 1.105 388 F CA 1.880 59.592 58.000 -0.479 0.000 1.239 388 F CB -1.063 37.704 39.000 -0.388 0.000 0.991 388 F HN -0.050 nan 8.300 nan 0.000 0.474 389 K N 0.511 120.969 120.400 0.096 0.000 2.032 389 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 389 K C 1.893 178.525 176.600 0.054 0.000 1.048 389 K CA 1.939 58.267 56.287 0.069 0.000 0.927 389 K CB -0.223 32.316 32.500 0.065 0.000 0.712 389 K HN 0.279 nan 8.250 nan 0.000 0.441 390 E N 0.327 120.579 120.200 0.087 0.000 2.274 390 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 390 E C 0.380 177.002 176.600 0.036 0.000 0.996 390 E CA 0.061 56.520 56.400 0.098 0.000 0.840 390 E CB 0.302 30.142 29.700 0.234 0.000 0.772 390 E HN 0.181 nan 8.360 nan 0.000 0.491 394 L N -0.139 120.981 121.223 -0.172 0.000 2.046 394 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 394 L C 2.186 178.948 176.870 -0.179 0.000 1.077 394 L CA 1.089 55.736 54.840 -0.322 0.000 0.747 394 L CB -0.575 41.066 42.059 -0.697 0.000 0.896 394 L HN 0.069 nan 8.230 nan 0.000 0.432 395 L N 0.260 121.416 121.223 -0.112 0.000 2.027 395 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 395 L C 2.338 179.169 176.870 -0.065 0.000 1.074 395 L CA 1.747 56.536 54.840 -0.084 0.000 0.745 395 L CB -0.447 41.558 42.059 -0.090 0.000 0.898 395 L HN 0.111 nan 8.230 nan 0.000 0.433 396 E N -0.619 119.572 120.200 -0.014 0.000 2.267 396 E HA -0.161 4.188 4.350 -0.000 0.000 0.197 396 E C 1.975 178.607 176.600 0.054 0.000 0.998 396 E CA 1.193 57.616 56.400 0.038 0.000 0.830 396 E CB -0.149 29.564 29.700 0.021 0.000 0.751 396 E HN 0.676 nan 8.360 nan 0.000 0.491 397 S N -0.498 115.218 115.700 0.027 0.000 2.605 397 S HA 0.112 4.582 4.470 -0.000 0.000 0.217 397 S C 0.336 174.988 174.600 0.087 0.000 0.958 397 S CA -0.409 57.820 58.200 0.050 0.000 0.919 397 S CB 0.108 63.326 63.200 0.030 0.000 0.780 397 S HN -0.045 nan 8.310 nan 0.000 0.507 398 L N 3.801 125.078 121.223 0.090 0.000 2.305 398 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 398 L C -2.165 174.847 176.870 0.236 0.000 1.085 398 L CA -2.053 52.871 54.840 0.139 0.000 0.813 398 L CB 0.352 42.413 42.059 0.003 0.000 1.157 398 L HN 0.065 nan 8.230 nan 0.000 0.436 399 P HA 0.037 nan 4.420 nan 0.000 0.264 399 P C -0.886 176.534 177.300 0.200 0.000 1.229 399 P CA -0.197 63.005 63.100 0.171 0.000 0.780 399 P CB 0.268 32.041 31.700 0.122 0.000 0.808 400 Q N 4.654 124.542 119.800 0.147 0.000 2.352 400 Q HA 0.252 4.591 4.340 -0.000 0.000 0.260 400 Q C -1.665 174.255 176.000 -0.134 0.000 0.976 400 Q CA -1.419 54.373 55.803 -0.020 0.000 0.881 400 Q CB 0.100 28.779 28.738 -0.097 0.000 1.235 400 Q HN 0.448 nan 8.270 nan 0.000 0.419 401 P HA 0.216 nan 4.420 nan 0.000 0.284 401 P C -1.261 175.768 177.300 -0.450 0.000 1.253 401 P CA -0.240 62.474 63.100 -0.643 0.000 0.800 401 P CB 0.503 31.502 31.700 -1.168 0.000 0.961 402 F N 0.344 120.229 119.950 -0.108 0.000 2.654 402 F HA 0.711 5.238 4.527 -0.000 0.000 0.334 402 F C -1.400 174.698 175.800 0.497 0.000 1.078 402 F CA -1.915 56.206 58.000 0.201 0.000 0.986 402 F CB 1.079 40.204 39.000 0.208 0.000 1.362 402 F HN 0.271 nan 8.300 nan 0.000 0.498 403 Y N 1.349 122.081 120.300 0.720 0.000 2.322 403 Y HA 0.583 5.133 4.550 -0.000 0.000 0.324 403 Y C -1.019 175.155 175.900 0.456 0.000 1.027 403 Y CA -0.562 57.871 58.100 0.554 0.000 1.179 403 Y CB 1.321 40.003 38.460 0.370 0.000 1.136 403 Y HN 0.987 nan 8.280 nan 0.000 0.449 404 T N 2.733 117.470 114.554 0.306 0.000 2.916 404 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 404 T C -1.382 173.476 174.700 0.264 0.000 1.055 404 T CA -1.173 61.119 62.100 0.320 0.000 1.009 404 T CB 2.246 71.432 68.868 0.529 0.000 1.118 404 T HN 0.603 nan 8.240 nan 0.000 0.497 405 K N 1.163 121.706 120.400 0.237 0.000 2.427 405 K HA 0.601 4.920 4.320 -0.000 0.000 0.252 405 K C -1.815 174.983 176.600 0.329 0.000 0.931 405 K CA -0.911 55.565 56.287 0.316 0.000 0.793 405 K CB 1.899 34.464 32.500 0.110 0.000 1.211 405 K HN 0.578 nan 8.250 nan 0.000 0.426 406 F N 3.000 123.159 119.950 0.349 0.000 2.434 406 F HA 0.352 4.878 4.527 -0.000 0.000 0.355 406 F C -0.129 175.830 175.800 0.265 0.000 1.115 406 F CA -1.157 57.062 58.000 0.366 0.000 1.010 406 F CB 1.316 40.448 39.000 0.220 0.000 1.234 406 F HN 0.287 nan 8.300 nan 0.000 0.439 407 I N 3.572 124.350 120.570 0.347 0.000 2.291 407 I HA 0.127 4.296 4.170 -0.000 0.000 0.290 407 I C 0.668 176.827 176.117 0.069 0.000 1.050 407 I CA -0.309 61.087 61.300 0.161 0.000 1.245 407 I CB 0.540 38.550 38.000 0.016 0.000 1.405 407 I HN 0.508 nan 8.210 nan 0.000 0.478 408 T N 3.638 118.199 114.554 0.012 0.000 2.860 408 T HA 0.473 4.822 4.350 -0.000 0.000 0.299 408 T C 0.874 175.520 174.700 -0.090 0.000 1.045 408 T CA -0.272 61.774 62.100 -0.091 0.000 1.071 408 T CB 1.969 70.854 68.868 0.029 0.000 0.985 408 T HN 0.503 nan 8.240 nan 0.000 0.537 409 L N 0.748 121.895 121.223 -0.126 0.000 2.730 409 L HA 0.164 4.504 4.340 -0.000 0.000 0.236 409 L C 2.799 179.711 176.870 0.070 0.000 1.061 409 L CA -0.029 54.793 54.840 -0.030 0.000 0.898 409 L CB -0.093 41.860 42.059 -0.177 0.000 1.270 409 L HN 0.695 nan 8.230 nan 0.000 0.500 410 S N 0.330 116.053 115.700 0.040 0.000 2.402 410 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 410 S C 1.193 175.856 174.600 0.104 0.000 1.021 410 S CA 1.116 59.355 58.200 0.065 0.000 0.974 410 S CB -0.264 62.992 63.200 0.092 0.000 0.800 410 S HN 0.284 nan 8.310 nan 0.000 0.484 411 N N 1.378 120.138 118.700 0.099 0.000 3.091 411 N HA 0.068 4.808 4.740 -0.000 0.000 0.301 411 N C -0.685 174.982 175.510 0.262 0.000 1.325 411 N CA 0.091 53.246 53.050 0.174 0.000 1.143 411 N CB -0.409 38.102 38.487 0.040 0.000 1.450 411 N HN 0.379 nan 8.380 nan 0.000 0.542 412 H N -0.089 119.080 119.070 0.165 0.000 2.473 412 H HA 0.212 4.767 4.556 -0.000 0.000 0.327 412 H C -0.378 174.721 175.328 -0.381 0.000 1.105 412 H CA -0.847 55.214 56.048 0.021 0.000 1.280 412 H CB 0.728 30.513 29.762 0.037 0.000 1.450 412 H HN 0.177 nan 8.280 nan 0.000 0.492 413 F N 5.780 125.296 119.950 -0.722 0.000 2.623 413 F HA -0.016 4.511 4.527 -0.000 0.000 0.381 413 F C -1.260 174.308 175.800 -0.387 0.000 1.081 413 F CA -1.072 56.300 58.000 -1.046 0.000 1.293 413 F CB 0.872 39.616 39.000 -0.426 0.000 1.006 413 F HN 0.531 nan 8.300 nan 0.000 0.578 414 P HA 0.138 nan 4.420 nan 0.000 0.256 414 P C -1.125 175.835 177.300 -0.567 0.000 1.384 414 P CA 0.137 62.412 63.100 -1.374 0.000 0.879 414 P CB -0.481 30.629 31.700 -0.983 0.000 1.403 415 F N -1.793 118.096 119.950 -0.101 0.000 2.148 415 F HA -0.065 4.462 4.527 -0.000 0.000 0.506 415 F C 1.115 176.891 175.800 -0.039 0.000 1.272 415 F CA 0.133 58.120 58.000 -0.022 0.000 1.627 415 F CB -1.969 37.044 39.000 0.021 0.000 2.597 415 F HN 0.105 nan 8.300 nan 0.000 0.725 419 E N -0.105 120.104 120.200 0.015 0.000 2.392 419 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 419 E C 1.059 177.681 176.600 0.037 0.000 1.024 419 E CA 0.841 57.258 56.400 0.029 0.000 0.903 419 E CB 0.664 30.378 29.700 0.022 0.000 0.963 419 E HN 0.724 nan 8.360 nan 0.000 0.432 420 G N 3.544 112.376 108.800 0.053 0.000 2.320 420 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 420 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 420 G C 0.783 175.742 174.900 0.098 0.000 1.033 420 G CA 0.474 45.612 45.100 0.063 0.000 0.620 420 G HN 0.595 nan 8.290 nan 0.000 0.517 421 D N 0.117 120.581 120.400 0.107 0.000 2.077 421 D HA 0.152 4.792 4.640 -0.000 0.000 0.196 421 D C 1.402 177.880 176.300 0.298 0.000 0.986 421 D CA 2.027 56.142 54.000 0.192 0.000 0.829 421 D CB -0.033 40.786 40.800 0.032 0.000 0.983 421 D HN 0.551 nan 8.370 nan 0.000 0.453 422 T N -1.363 113.330 114.554 0.231 0.000 2.896 422 T HA 0.345 4.695 4.350 -0.000 0.000 0.297 422 T C -1.012 173.792 174.700 0.173 0.000 1.108 422 T CA -0.709 61.551 62.100 0.267 0.000 1.004 422 T CB 1.729 70.801 68.868 0.340 0.000 1.159 422 T HN -0.330 nan 8.240 nan 0.000 0.499 423 D N 0.772 121.270 120.400 0.163 0.000 2.500 423 D HA 0.280 4.919 4.640 -0.000 0.000 0.218 423 D C -0.090 176.238 176.300 0.046 0.000 1.140 423 D CA -0.214 53.838 54.000 0.088 0.000 0.830 423 D CB 0.139 40.976 40.800 0.062 0.000 1.055 423 D HN 0.445 nan 8.370 nan 0.000 0.512 424 F N 3.336 123.211 119.950 -0.126 0.000 2.629 424 F HA 0.138 4.665 4.527 -0.000 0.000 0.369 424 F C -1.714 174.026 175.800 -0.101 0.000 1.125 424 F CA -1.326 56.518 58.000 -0.259 0.000 1.330 424 F CB 0.423 39.059 39.000 -0.605 0.000 1.071 424 F HN -0.116 nan 8.300 nan 0.000 0.595 425 P HA 0.167 nan 4.420 nan 0.000 0.270 425 P C -1.329 175.938 177.300 -0.056 0.000 1.223 425 P CA -0.380 62.505 63.100 -0.358 0.000 0.785 425 P CB 0.661 32.058 31.700 -0.505 0.000 0.923 426 A N 2.062 124.903 122.820 0.035 0.000 2.302 426 A HA 0.598 4.918 4.320 -0.000 0.000 0.285 426 A C 0.870 178.514 177.584 0.101 0.000 1.105 426 A CA -0.106 52.031 52.037 0.167 0.000 0.816 426 A CB -0.107 18.974 19.000 0.135 0.000 1.067 426 A HN 0.610 nan 8.150 nan 0.000 0.489 427 G N -0.443 108.507 108.800 0.251 0.000 2.667 427 G HA2 0.405 4.365 3.960 -0.000 0.000 0.250 427 G HA3 0.405 4.365 3.960 -0.000 0.000 0.250 427 G C -0.598 174.206 174.900 -0.159 0.000 1.212 427 G CA 0.148 45.268 45.100 0.033 0.000 0.874 427 G HN 0.702 nan 8.290 nan 0.000 0.561 428 D N -0.197 119.816 120.400 -0.646 0.000 2.441 428 D HA 0.341 4.981 4.640 -0.000 0.000 0.287 428 D C -0.365 175.590 176.300 -0.575 0.000 1.198 428 D CA -0.652 53.088 54.000 -0.432 0.000 0.894 428 D CB -0.007 40.598 40.800 -0.324 0.000 1.070 428 D HN 0.095 nan 8.370 nan 0.000 0.499 429 F N 0.378 120.401 119.950 0.121 0.000 2.706 429 F HA 0.356 4.883 4.527 -0.000 0.000 0.313 429 F C 1.952 177.817 175.800 0.108 0.000 1.096 429 F CA -0.043 58.031 58.000 0.124 0.000 1.219 429 F CB 0.946 40.052 39.000 0.176 0.000 1.051 429 F HN 0.426 nan 8.300 nan 0.000 0.568 430 G N 0.648 109.569 108.800 0.202 0.000 2.136 430 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 430 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 430 G C -0.394 174.608 174.900 0.170 0.000 0.989 430 G CA 0.229 45.422 45.100 0.154 0.000 0.682 430 G HN 0.355 nan 8.290 nan 0.000 0.522 431 D N -0.301 120.224 120.400 0.207 0.000 2.613 431 D HA 0.433 5.072 4.640 -0.000 0.000 0.230 431 D C 1.433 177.850 176.300 0.194 0.000 1.365 431 D CA 0.333 54.458 54.000 0.209 0.000 0.976 431 D CB 1.060 42.011 40.800 0.253 0.000 1.415 431 D HN 0.263 nan 8.370 nan 0.000 0.589 432 S N 1.969 117.761 115.700 0.153 0.000 2.419 432 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 432 S C 1.820 176.491 174.600 0.119 0.000 1.016 432 S CA 1.059 59.336 58.200 0.129 0.000 0.974 432 S CB -0.100 63.154 63.200 0.091 0.000 0.786 432 S HN 0.298 nan 8.310 nan 0.000 0.492 433 V N 1.435 121.401 119.914 0.086 0.000 2.307 433 V HA -0.094 4.025 4.120 -0.000 0.000 0.245 433 V C 2.683 178.812 176.094 0.058 0.000 1.045 433 V CA 1.558 63.878 62.300 0.033 0.000 1.024 433 V CB -0.726 31.012 31.823 -0.142 0.000 0.651 433 V HN 0.464 nan 8.190 nan 0.000 0.449 434 V N 0.219 120.141 119.914 0.013 0.000 2.261 434 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 434 V C 2.325 178.565 176.094 0.242 0.000 1.047 434 V CA 2.213 64.526 62.300 0.022 0.000 1.015 434 V CB -0.787 31.101 31.823 0.109 0.000 0.642 434 V HN 0.525 nan 8.190 nan 0.000 0.446 435 D N 0.481 121.109 120.400 0.379 0.000 2.133 435 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 435 D C 1.992 178.542 176.300 0.417 0.000 1.001 435 D CA 1.579 55.857 54.000 0.463 0.000 0.844 435 D CB -0.371 40.595 40.800 0.277 0.000 0.944 435 D HN 0.385 nan 8.370 nan 0.000 0.447 436 N N -0.789 118.063 118.700 0.254 0.000 2.395 436 N HA -0.100 4.640 4.740 -0.000 0.000 0.175 436 N C 1.596 177.183 175.510 0.128 0.000 1.029 436 N CA 0.095 53.273 53.050 0.214 0.000 0.897 436 N CB -0.389 38.211 38.487 0.189 0.000 0.991 436 N HN 0.245 nan 8.380 nan 0.000 0.441 437 Y N 1.058 121.202 120.300 -0.259 0.000 2.173 437 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 437 Y C 1.554 177.154 175.900 -0.500 0.000 1.192 437 Y CA 1.627 59.264 58.100 -0.771 0.000 1.176 437 Y CB -0.478 37.317 38.460 -1.108 0.000 0.969 437 Y HN -0.070 nan 8.280 nan 0.000 0.519 438 F N -0.066 119.906 119.950 0.038 0.000 2.146 438 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 438 F C 2.452 178.237 175.800 -0.025 0.000 1.096 438 F CA 1.721 59.747 58.000 0.043 0.000 1.275 438 F CB -0.980 38.218 39.000 0.330 0.000 1.008 438 F HN 0.060 nan 8.300 nan 0.000 0.480 439 Q N -0.022 119.942 119.800 0.273 0.000 2.124 439 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 439 Q C 2.296 178.368 176.000 0.120 0.000 0.977 439 Q CA 1.929 57.869 55.803 0.229 0.000 0.850 439 Q CB -0.462 28.418 28.738 0.237 0.000 0.901 439 Q HN 0.489 nan 8.270 nan 0.000 0.429 440 S N -0.028 115.686 115.700 0.023 0.000 2.478 440 S HA 0.146 4.616 4.470 -0.000 0.000 0.222 440 S C 2.081 176.639 174.600 -0.071 0.000 1.008 440 S CA 0.384 58.598 58.200 0.024 0.000 0.928 440 S CB 0.055 63.292 63.200 0.062 0.000 0.781 440 S HN 0.342 nan 8.310 nan 0.000 0.518 441 A N 1.821 124.459 122.820 -0.303 0.000 1.898 441 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 441 A C 2.041 179.503 177.584 -0.204 0.000 1.181 441 A CA 1.705 53.525 52.037 -0.361 0.000 0.620 441 A CB -1.230 17.403 19.000 -0.611 0.000 0.819 441 A HN 0.725 nan 8.150 nan 0.000 0.442 442 H N -2.593 116.295 119.070 -0.303 0.000 2.389 442 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 442 H C 1.797 177.047 175.328 -0.130 0.000 1.081 442 H CA 2.047 57.896 56.048 -0.332 0.000 1.345 442 H CB -0.277 29.068 29.762 -0.694 0.000 1.393 442 H HN 0.595 nan 8.280 nan 0.000 0.520 443 Y N -0.145 120.134 120.300 -0.034 0.000 2.200 443 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 443 Y C 2.252 178.097 175.900 -0.091 0.000 1.137 443 Y CA 1.324 59.408 58.100 -0.028 0.000 1.163 443 Y CB -0.309 38.169 38.460 0.031 0.000 0.988 443 Y HN 0.347 nan 8.280 nan 0.000 0.518 444 L N 0.787 122.045 121.223 0.058 0.000 2.079 444 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 444 L C 1.818 178.589 176.870 -0.167 0.000 1.081 444 L CA 2.546 57.374 54.840 -0.021 0.000 0.752 444 L CB -1.093 40.961 42.059 -0.009 0.000 0.896 444 L HN 0.362 nan 8.230 nan 0.000 0.433 445 D N -1.451 118.808 120.400 -0.235 0.000 2.144 445 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 445 D C 2.116 178.198 176.300 -0.364 0.000 0.984 445 D CA 1.286 55.120 54.000 -0.277 0.000 0.834 445 D CB 0.019 40.645 40.800 -0.290 0.000 0.955 445 D HN 0.556 nan 8.370 nan 0.000 0.465 446 Q N -0.311 119.227 119.800 -0.436 0.000 2.124 446 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 446 Q C 2.294 178.030 176.000 -0.439 0.000 0.977 446 Q CA 1.454 56.989 55.803 -0.447 0.000 0.850 446 Q CB 0.041 28.519 28.738 -0.433 0.000 0.901 446 Q HN 0.255 nan 8.270 nan 0.000 0.429 447 S N 0.976 116.433 115.700 -0.405 0.000 2.368 447 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 447 S C 1.956 176.305 174.600 -0.419 0.000 1.030 447 S CA 1.048 59.075 58.200 -0.288 0.000 0.999 447 S CB -0.229 62.932 63.200 -0.065 0.000 0.844 447 S HN 0.238 nan 8.310 nan 0.000 0.459 448 I N 1.736 122.039 120.570 -0.445 0.000 2.252 448 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 448 I C 2.679 178.329 176.117 -0.779 0.000 1.102 448 I CA 1.212 62.194 61.300 -0.531 0.000 1.385 448 I CB -0.326 37.438 38.000 -0.393 0.000 1.064 448 I HN 0.300 nan 8.210 nan 0.000 0.414 449 E N 0.553 120.099 120.200 -1.091 0.000 2.070 449 E HA -0.343 4.007 4.350 -0.000 0.000 0.197 449 E C 2.227 178.383 176.600 -0.739 0.000 1.004 449 E CA 1.729 57.255 56.400 -1.456 0.000 0.805 449 E CB -0.100 28.975 29.700 -1.042 0.000 0.744 449 E HN 0.502 nan 8.360 nan 0.000 0.451 450 Q N -0.443 119.062 119.800 -0.492 0.000 2.030 450 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 450 Q C 2.143 178.014 176.000 -0.215 0.000 0.986 450 Q CA 1.632 57.257 55.803 -0.297 0.000 0.843 450 Q CB -0.299 28.307 28.738 -0.219 0.000 0.904 450 Q HN 0.306 nan 8.270 nan 0.000 0.420 451 F N 0.612 120.257 119.950 -0.509 0.000 2.091 451 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 451 F C 1.746 177.400 175.800 -0.243 0.000 1.103 451 F CA 1.377 59.065 58.000 -0.521 0.000 1.228 451 F CB -0.702 37.694 39.000 -1.008 0.000 0.984 451 F HN 0.111 nan 8.300 nan 0.000 0.477 452 F N 0.782 120.432 119.950 -0.500 0.000 2.075 452 F HA -0.188 4.338 4.527 -0.000 0.000 0.297 452 F C 2.316 177.868 175.800 -0.413 0.000 1.113 452 F CA 1.663 59.390 58.000 -0.455 0.000 1.218 452 F CB -1.558 37.258 39.000 -0.307 0.000 0.984 452 F HN -0.032 nan 8.300 nan 0.000 0.472 453 N N 0.381 118.967 118.700 -0.191 0.000 2.184 453 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 453 N C 1.368 176.763 175.510 -0.192 0.000 1.011 453 N CA 1.704 54.631 53.050 -0.205 0.000 0.867 453 N CB -0.493 37.875 38.487 -0.198 0.000 0.993 453 N HN 0.269 nan 8.380 nan 0.000 0.433 454 D N -0.160 120.125 120.400 -0.191 0.000 2.162 454 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 454 D C 2.085 178.263 176.300 -0.204 0.000 0.964 454 D CA 0.301 54.206 54.000 -0.159 0.000 0.847 454 D CB -0.189 40.554 40.800 -0.095 0.000 0.988 454 D HN 0.218 nan 8.370 nan 0.000 0.480 455 L N 0.735 121.756 121.223 -0.337 0.000 2.083 455 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 455 L C 2.305 179.069 176.870 -0.176 0.000 1.083 455 L CA 1.157 55.802 54.840 -0.324 0.000 0.752 455 L CB -0.277 41.454 42.059 -0.547 0.000 0.899 455 L HN -0.030 nan 8.230 nan 0.000 0.433 456 K N 0.138 120.398 120.400 -0.234 0.000 2.148 456 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 456 K C 1.962 178.479 176.600 -0.138 0.000 1.050 456 K CA 1.140 57.291 56.287 -0.227 0.000 0.942 456 K CB -0.004 32.254 32.500 -0.404 0.000 0.724 456 K HN 0.199 nan 8.250 nan 0.000 0.446 457 K N 0.862 121.184 120.400 -0.131 0.000 2.426 457 K HA -0.055 4.264 4.320 -0.000 0.000 0.193 457 K C -0.140 176.422 176.600 -0.063 0.000 1.028 457 K CA 0.924 57.156 56.287 -0.091 0.000 1.047 457 K CB 0.359 32.804 32.500 -0.090 0.000 0.821 457 K HN 0.262 nan 8.250 nan 0.000 0.513 458 D N -1.537 118.827 120.400 -0.059 0.000 2.593 458 D HA 0.175 4.815 4.640 -0.000 0.000 0.241 458 D C 0.782 177.073 176.300 -0.016 0.000 1.257 458 D CA -0.035 53.947 54.000 -0.031 0.000 0.828 458 D CB 0.834 41.622 40.800 -0.020 0.000 1.049 458 D HN 0.073 nan 8.370 nan 0.000 0.490 459 G N 0.757 109.544 108.800 -0.022 0.000 2.257 459 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.267 459 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.267 459 G C 1.060 175.962 174.900 0.003 0.000 0.984 459 G CA 0.621 45.717 45.100 -0.005 0.000 0.626 459 G HN 0.428 nan 8.290 nan 0.000 0.540 460 L N -0.938 120.283 121.223 -0.004 0.000 2.131 460 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 460 L C 2.402 179.248 176.870 -0.040 0.000 1.092 460 L CA 1.763 56.599 54.840 -0.006 0.000 0.759 460 L CB -0.487 41.590 42.059 0.030 0.000 0.903 460 L HN 0.456 nan 8.230 nan 0.000 0.435 461 Y N 1.234 121.418 120.300 -0.192 0.000 2.097 461 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 461 Y C 2.185 178.018 175.900 -0.113 0.000 1.152 461 Y CA 1.875 59.831 58.100 -0.241 0.000 1.136 461 Y CB -0.112 38.166 38.460 -0.303 0.000 0.975 461 Y HN 0.189 nan 8.280 nan 0.000 0.498 462 D N -0.034 120.410 120.400 0.073 0.000 2.371 462 D HA -0.079 4.561 4.640 -0.000 0.000 0.221 462 D C 1.227 177.486 176.300 -0.069 0.000 0.986 462 D CA 1.056 55.066 54.000 0.015 0.000 0.899 462 D CB -0.049 40.808 40.800 0.095 0.000 0.902 462 D HN 0.508 nan 8.370 nan 0.000 0.530 463 K N -0.445 119.898 120.400 -0.096 0.000 2.358 463 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 463 K C 0.213 176.720 176.600 -0.155 0.000 1.030 463 K CA -0.024 56.194 56.287 -0.114 0.000 1.097 463 K CB 1.118 33.554 32.500 -0.108 0.000 0.862 463 K HN -0.139 nan 8.250 nan 0.000 0.534 464 S N 0.576 116.169 115.700 -0.177 0.000 2.638 464 S HA 0.504 4.974 4.470 -0.000 0.000 0.302 464 S C -0.309 174.192 174.600 -0.165 0.000 1.096 464 S CA -0.823 57.276 58.200 -0.168 0.000 0.953 464 S CB 1.707 64.817 63.200 -0.150 0.000 1.107 464 S HN 0.052 nan 8.310 nan 0.000 0.503 465 I N 2.012 122.515 120.570 -0.113 0.000 2.307 465 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 465 I C -0.827 175.227 176.117 -0.106 0.000 1.021 465 I CA -0.324 60.909 61.300 -0.112 0.000 1.224 465 I CB 0.332 38.278 38.000 -0.090 0.000 1.376 465 I HN 0.417 nan 8.210 nan 0.000 0.470 466 I N 7.308 127.822 120.570 -0.095 0.000 2.337 466 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 466 I C 0.177 176.303 176.117 0.015 0.000 1.046 466 I CA -0.272 60.997 61.300 -0.052 0.000 1.324 466 I CB 0.774 38.715 38.000 -0.098 0.000 1.409 466 I HN 0.291 nan 8.210 nan 0.000 0.494 470 G N 1.892 110.820 108.800 0.214 0.000 2.398 470 G HA2 0.308 4.268 3.960 -0.000 0.000 0.246 470 G HA3 0.308 4.268 3.960 -0.000 0.000 0.246 470 G C 0.241 175.253 174.900 0.188 0.000 1.289 470 G CA 0.143 45.299 45.100 0.094 0.000 0.869 470 G HN 0.896 nan 8.290 nan 0.000 0.543 471 D N 0.556 120.919 120.400 -0.062 0.000 2.162 471 D HA 0.038 4.677 4.640 -0.000 0.000 0.203 471 D C 0.855 177.130 176.300 -0.042 0.000 0.967 471 D CA 1.510 55.533 54.000 0.038 0.000 0.840 471 D CB -0.096 40.669 40.800 -0.058 0.000 0.972 471 D HN 0.716 nan 8.370 nan 0.000 0.482 472 H N -3.525 115.457 119.070 -0.147 0.000 2.868 472 H HA 0.333 4.888 4.556 -0.000 0.000 0.278 472 H C -1.002 174.088 175.328 -0.397 0.000 1.454 472 H CA -1.579 54.097 56.048 -0.620 0.000 1.145 472 H CB -0.323 29.034 29.762 -0.675 0.000 1.808 472 H HN -0.041 nan 8.280 nan 0.000 0.500 473 Y N 0.037 120.228 120.300 -0.183 0.000 2.457 473 Y HA 0.479 5.029 4.550 -0.000 0.000 0.341 473 Y C 1.149 177.183 175.900 0.223 0.000 1.240 473 Y CA 0.129 58.263 58.100 0.056 0.000 1.437 473 Y CB 0.539 39.046 38.460 0.079 0.000 1.328 473 Y HN 0.912 nan 8.280 nan 0.000 0.588 474 G N 2.771 111.744 108.800 0.288 0.000 2.651 474 G HA2 0.134 4.094 3.960 -0.000 0.000 0.207 474 G HA3 0.134 4.094 3.960 -0.000 0.000 0.207 474 G C 0.187 175.364 174.900 0.462 0.000 1.131 474 G CA -0.171 45.173 45.100 0.407 0.000 0.816 474 G HN 0.533 nan 8.290 nan 0.000 0.534 475 I N 2.901 123.621 120.570 0.250 0.000 2.307 475 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 475 I C 0.635 176.945 176.117 0.322 0.000 1.021 475 I CA -0.876 60.544 61.300 0.198 0.000 1.224 475 I CB 0.544 38.463 38.000 -0.135 0.000 1.376 475 I HN 0.131 nan 8.210 nan 0.000 0.470 476 S N 4.787 120.739 115.700 0.421 0.000 2.686 476 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 476 S C 0.846 175.482 174.600 0.061 0.000 1.194 476 S CA -0.497 57.789 58.200 0.144 0.000 0.990 476 S CB 1.339 64.666 63.200 0.211 0.000 1.029 476 S HN 0.596 nan 8.310 nan 0.000 0.560 477 E N 0.495 120.651 120.200 -0.074 0.000 2.401 477 E HA -0.104 4.245 4.350 -0.000 0.000 0.199 477 E C 0.995 177.545 176.600 -0.084 0.000 1.023 477 E CA 0.393 56.749 56.400 -0.073 0.000 0.859 477 E CB -0.324 29.323 29.700 -0.088 0.000 0.780 477 E HN 0.496 nan 8.360 nan 0.000 0.523 478 N N 0.520 119.133 118.700 -0.145 0.000 2.443 478 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 478 N C 0.664 175.895 175.510 -0.466 0.000 1.037 478 N CA 0.930 53.791 53.050 -0.314 0.000 0.896 478 N CB 0.008 38.253 38.487 -0.405 0.000 0.959 478 N HN 0.388 nan 8.380 nan 0.000 0.442 479 H N -0.878 118.221 119.070 0.049 0.000 2.475 479 H HA 0.280 4.835 4.556 -0.000 0.000 0.276 479 H C 0.507 175.834 175.328 -0.001 0.000 1.126 479 H CA -0.370 55.707 56.048 0.047 0.000 1.023 479 H CB 0.280 30.085 29.762 0.073 0.000 1.669 479 H HN 0.076 nan 8.280 nan 0.000 0.573 480 N N 1.456 120.174 118.700 0.031 0.000 2.149 480 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 480 N C 1.976 177.495 175.510 0.014 0.000 1.019 480 N CA 0.806 53.857 53.050 0.001 0.000 0.857 480 N CB 0.195 38.671 38.487 -0.018 0.000 0.997 480 N HN 0.382 nan 8.380 nan 0.000 0.426 481 K N 0.582 121.005 120.400 0.037 0.000 2.009 481 K HA -0.023 4.297 4.320 -0.000 0.000 0.210 481 K C 0.907 177.548 176.600 0.068 0.000 1.049 481 K CA 0.990 57.308 56.287 0.052 0.000 0.929 481 K CB -0.145 32.393 32.500 0.063 0.000 0.714 481 K HN 0.172 nan 8.250 nan 0.000 0.440 485 K N 0.007 120.395 120.400 -0.020 0.000 2.276 485 K HA 0.268 4.588 4.320 -0.000 0.000 0.198 485 K C 1.618 178.166 176.600 -0.086 0.000 1.052 485 K CA 1.032 57.352 56.287 0.054 0.000 0.984 485 K CB 0.211 32.852 32.500 0.234 0.000 0.836 485 K HN 0.181 nan 8.250 nan 0.000 0.490 486 V N 1.626 121.280 119.914 -0.433 0.000 2.287 486 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 486 V C 0.799 176.831 176.094 -0.104 0.000 1.053 486 V CA 1.357 63.301 62.300 -0.593 0.000 1.027 486 V CB -0.281 31.145 31.823 -0.662 0.000 0.646 486 V HN 0.132 nan 8.190 nan 0.000 0.447 487 L N -0.109 121.044 121.223 -0.116 0.000 2.334 487 L HA 0.534 4.873 4.340 -0.000 0.000 0.277 487 L C 1.102 177.989 176.870 0.029 0.000 1.075 487 L CA 0.617 55.458 54.840 0.003 0.000 0.804 487 L CB 0.569 42.597 42.059 -0.051 0.000 1.174 487 L HN 0.094 nan 8.230 nan 0.000 0.438 488 G N 2.488 111.329 108.800 0.069 0.000 3.541 488 G HA2 0.236 4.196 3.960 -0.000 0.000 0.253 488 G HA3 0.236 4.196 3.960 -0.000 0.000 0.253 488 G C 0.146 175.079 174.900 0.055 0.000 1.017 488 G CA -0.369 44.773 45.100 0.070 0.000 1.832 488 G HN 0.550 nan 8.290 nan 0.000 0.649 489 K N -0.319 120.105 120.400 0.041 0.000 2.258 489 K HA 0.362 4.682 4.320 -0.000 0.000 0.236 489 K C -0.109 176.513 176.600 0.036 0.000 1.008 489 K CA -1.021 55.289 56.287 0.038 0.000 0.869 489 K CB 1.612 34.131 32.500 0.031 0.000 1.171 489 K HN -0.175 nan 8.250 nan 0.000 0.447 490 D N 1.173 121.595 120.400 0.036 0.000 2.149 490 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 490 D C -0.084 176.234 176.300 0.029 0.000 0.972 490 D CA 1.388 55.409 54.000 0.034 0.000 0.835 490 D CB 0.383 41.202 40.800 0.033 0.000 0.966 490 D HN 0.621 nan 8.370 nan 0.000 0.476 491 E N -0.655 119.560 120.200 0.025 0.000 2.390 491 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 491 E C -1.134 175.473 176.600 0.011 0.000 0.992 491 E CA -0.766 55.645 56.400 0.018 0.000 0.790 491 E CB 1.422 31.135 29.700 0.021 0.000 1.248 491 E HN -0.279 nan 8.360 nan 0.000 0.447 492 I N 3.046 123.614 120.570 -0.004 0.000 2.301 492 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 492 I C 0.860 176.972 176.117 -0.008 0.000 1.046 492 I CA -0.154 61.136 61.300 -0.017 0.000 1.282 492 I CB 0.225 38.199 38.000 -0.045 0.000 1.409 492 I HN 0.784 nan 8.210 nan 0.000 0.484 493 T N 1.293 115.851 114.554 0.007 0.000 2.824 493 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 493 T C 1.013 175.692 174.700 -0.034 0.000 0.975 493 T CA -0.529 61.574 62.100 0.005 0.000 0.966 493 T CB 1.360 70.245 68.868 0.029 0.000 1.054 493 T HN 0.443 nan 8.240 nan 0.000 0.533 494 D N -0.419 119.955 120.400 -0.044 0.000 2.133 494 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 494 D C 1.502 177.694 176.300 -0.179 0.000 1.001 494 D CA 1.839 55.788 54.000 -0.084 0.000 0.844 494 D CB -0.625 40.156 40.800 -0.031 0.000 0.944 494 D HN 0.745 nan 8.370 nan 0.000 0.447 495 Y N 1.718 121.733 120.300 -0.475 0.000 2.128 495 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 495 Y C 1.696 177.469 175.900 -0.211 0.000 1.154 495 Y CA 1.859 59.643 58.100 -0.527 0.000 1.149 495 Y CB -0.137 37.862 38.460 -0.768 0.000 0.976 495 Y HN -0.123 nan 8.280 nan 0.000 0.505 496 D N -0.136 120.156 120.400 -0.181 0.000 2.117 496 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 496 D C 1.815 178.005 176.300 -0.184 0.000 0.987 496 D CA 1.621 55.510 54.000 -0.185 0.000 0.829 496 D CB -0.628 40.158 40.800 -0.023 0.000 0.961 496 D HN 0.458 nan 8.370 nan 0.000 0.460 497 N N 0.711 119.328 118.700 -0.138 0.000 2.188 497 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 497 N C 1.642 177.107 175.510 -0.074 0.000 1.018 497 N CA 1.498 54.484 53.050 -0.106 0.000 0.858 497 N CB -0.048 38.380 38.487 -0.100 0.000 0.989 497 N HN 0.059 nan 8.380 nan 0.000 0.426 498 A N 0.302 123.063 122.820 -0.097 0.000 1.883 498 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 498 A C 2.049 179.674 177.584 0.068 0.000 1.186 498 A CA 1.308 53.353 52.037 0.014 0.000 0.624 498 A CB -0.643 18.318 19.000 -0.064 0.000 0.822 498 A HN 0.362 nan 8.150 nan 0.000 0.444 499 Q N -0.212 119.517 119.800 -0.119 0.000 2.181 499 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 499 Q C 1.803 177.877 176.000 0.123 0.000 0.980 499 Q CA 1.014 56.825 55.803 0.014 0.000 0.862 499 Q CB -0.593 28.032 28.738 -0.189 0.000 0.905 499 Q HN 0.705 nan 8.270 nan 0.000 0.429 500 L N 1.079 122.338 121.223 0.061 0.000 2.610 500 L HA -0.082 4.257 4.340 -0.000 0.000 0.232 500 L C 1.530 178.511 176.870 0.186 0.000 1.149 500 L CA 0.203 55.106 54.840 0.105 0.000 0.872 500 L CB -0.030 42.037 42.059 0.013 0.000 0.992 500 L HN 0.038 nan 8.230 nan 0.000 0.447 501 Q N 0.049 119.996 119.800 0.244 0.000 2.444 501 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 501 Q C 0.360 176.536 176.000 0.293 0.000 0.948 501 Q CA 0.275 56.267 55.803 0.315 0.000 0.946 501 Q CB -0.079 28.746 28.738 0.145 0.000 1.027 501 Q HN 0.410 nan 8.270 nan 0.000 0.513 502 R N 0.790 121.322 120.500 0.054 0.000 2.449 502 R HA 0.192 4.532 4.340 -0.000 0.000 0.296 502 R C 0.029 176.328 176.300 -0.002 0.000 1.047 502 R CA -0.032 55.891 56.100 -0.296 0.000 1.018 502 R CB 0.509 30.578 30.300 -0.384 0.000 0.962 502 R HN -0.081 nan 8.270 nan 0.000 0.428 503 V N 1.075 121.025 119.914 0.059 0.000 2.769 503 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 503 V C -2.410 173.813 176.094 0.216 0.000 1.061 503 V CA -3.048 59.363 62.300 0.186 0.000 0.931 503 V CB 1.926 33.915 31.823 0.276 0.000 1.010 503 V HN 0.626 nan 8.190 nan 0.000 0.433 504 P HA 0.358 nan 4.420 nan 0.000 0.271 504 P C -1.045 176.217 177.300 -0.063 0.000 1.218 504 P CA -0.128 62.997 63.100 0.042 0.000 0.780 504 P CB 1.461 33.231 31.700 0.117 0.000 0.901 505 L N 4.037 125.067 121.223 -0.322 0.000 2.404 505 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 505 L C -1.535 175.256 176.870 -0.131 0.000 0.980 505 L CA -0.521 54.096 54.840 -0.371 0.000 0.836 505 L CB 0.556 41.977 42.059 -1.062 0.000 1.238 505 L HN 0.112 nan 8.230 nan 0.000 0.408 506 F N 5.702 125.776 119.950 0.207 0.000 2.469 506 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 506 F C -0.055 175.877 175.800 0.219 0.000 1.103 506 F CA -0.541 57.623 58.000 0.273 0.000 0.979 506 F CB 1.670 40.786 39.000 0.193 0.000 1.137 506 F HN 0.201 nan 8.300 nan 0.000 0.463 507 I N 2.676 123.526 120.570 0.466 0.000 2.448 507 I HA 0.163 4.332 4.170 -0.000 0.000 0.281 507 I C -0.991 175.362 176.117 0.392 0.000 1.027 507 I CA -0.560 60.930 61.300 0.316 0.000 1.111 507 I CB 1.332 39.413 38.000 0.134 0.000 1.236 507 I HN 0.588 nan 8.210 nan 0.000 0.452 508 H N 6.442 125.623 119.070 0.185 0.000 2.741 508 H HA 0.632 5.188 4.556 -0.000 0.000 0.282 508 H C -0.381 174.942 175.328 -0.009 0.000 1.122 508 H CA -0.428 55.673 56.048 0.089 0.000 1.293 508 H CB 0.950 30.720 29.762 0.014 0.000 1.415 508 H HN 0.643 nan 8.280 nan 0.000 0.472 509 A N 4.964 127.611 122.820 -0.288 0.000 2.540 509 A HA 0.619 4.939 4.320 -0.000 0.000 0.340 509 A C 0.396 177.753 177.584 -0.379 0.000 1.424 509 A CA -0.248 51.657 52.037 -0.219 0.000 0.940 509 A CB -0.533 18.482 19.000 0.026 0.000 1.149 509 A HN 0.986 nan 8.150 nan 0.000 0.505 510 A N 1.532 124.071 122.820 -0.469 0.000 2.603 510 A HA 0.401 4.721 4.320 -0.000 0.000 0.235 510 A C 1.683 179.171 177.584 -0.160 0.000 1.035 510 A CA 1.160 53.005 52.037 -0.320 0.000 0.755 510 A CB -0.421 18.452 19.000 -0.212 0.000 0.954 510 A HN 2.640 nan 8.150 nan 0.000 0.511 511 G N 0.480 109.216 108.800 -0.106 0.000 2.179 511 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.260 511 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.260 511 G C 0.105 174.989 174.900 -0.027 0.000 0.977 511 G CA 0.253 45.324 45.100 -0.049 0.000 0.641 511 G HN 1.714 nan 8.290 nan 0.000 0.533 512 V N 0.914 120.804 119.914 -0.040 0.000 2.483 512 V HA 0.483 4.602 4.120 -0.000 0.000 0.297 512 V C 0.450 176.528 176.094 -0.025 0.000 1.027 512 V CA -1.012 61.309 62.300 0.036 0.000 0.855 512 V CB 1.833 33.748 31.823 0.154 0.000 0.995 512 V HN 0.381 nan 8.190 nan 0.000 0.424 513 K N 3.226 123.618 120.400 -0.013 0.000 2.379 513 K HA 0.484 4.804 4.320 -0.000 0.000 0.284 513 K C 0.448 176.884 176.600 -0.273 0.000 1.044 513 K CA 0.064 56.289 56.287 -0.103 0.000 0.974 513 K CB 0.721 33.189 32.500 -0.052 0.000 0.962 513 K HN 0.916 nan 8.250 nan 0.000 0.474 514 G N 3.025 111.441 108.800 -0.641 0.000 2.488 514 G HA2 0.350 4.310 3.960 -0.000 0.000 0.318 514 G HA3 0.350 4.310 3.960 -0.000 0.000 0.318 514 G C -1.026 173.360 174.900 -0.856 0.000 1.188 514 G CA -0.512 43.613 45.100 -1.624 0.000 0.944 514 G HN 0.619 nan 8.290 nan 0.000 0.495 515 E N 0.165 119.865 120.200 -0.833 0.000 2.340 515 E HA 0.244 4.594 4.350 -0.000 0.000 0.273 515 E C -0.815 175.583 176.600 -0.337 0.000 0.891 515 E CA -0.982 55.211 56.400 -0.345 0.000 0.757 515 E CB 2.210 31.820 29.700 -0.150 0.000 1.231 515 E HN 0.231 nan 8.360 nan 0.000 0.439 516 K N 1.456 121.687 120.400 -0.282 0.000 2.228 516 K HA 0.162 4.482 4.320 -0.000 0.000 0.284 516 K C 0.176 176.407 176.600 -0.616 0.000 1.088 516 K CA -0.222 55.859 56.287 -0.342 0.000 0.941 516 K CB -0.073 32.340 32.500 -0.146 0.000 1.158 516 K HN 0.350 nan 8.250 nan 0.000 0.438 517 V N 3.533 123.035 119.914 -0.686 0.000 2.481 517 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 517 V C 0.512 176.313 176.094 -0.488 0.000 1.042 517 V CA -0.205 61.741 62.300 -0.590 0.000 0.928 517 V CB 0.827 32.432 31.823 -0.364 0.000 0.986 517 V HN 0.708 nan 8.190 nan 0.000 0.462 518 H N 3.582 122.644 119.070 -0.014 0.000 2.652 518 H HA 0.323 4.879 4.556 -0.000 0.000 0.274 518 H C 0.433 175.867 175.328 0.177 0.000 1.021 518 H CA -0.249 55.825 56.048 0.043 0.000 1.187 518 H CB 0.170 29.972 29.762 0.067 0.000 1.505 518 H HN 0.616 nan 8.280 nan 0.000 0.530 519 K N 1.544 122.114 120.400 0.283 0.000 2.489 519 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 519 K C -0.498 176.392 176.600 0.483 0.000 1.000 519 K CA 0.138 56.663 56.287 0.397 0.000 1.012 519 K CB 0.453 33.167 32.500 0.357 0.000 0.903 519 K HN 0.012 nan 8.250 nan 0.000 0.485 520 Y N 0.864 121.357 120.300 0.322 0.000 2.480 520 Y HA 0.201 4.750 4.550 -0.000 0.000 0.338 520 Y C 0.678 176.844 175.900 0.444 0.000 1.220 520 Y CA 0.120 58.444 58.100 0.373 0.000 1.430 520 Y CB 0.828 39.480 38.460 0.319 0.000 1.311 520 Y HN 0.665 nan 8.280 nan 0.000 0.575 521 A N 1.166 124.303 122.820 0.528 0.000 2.605 521 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 521 A C -0.597 177.097 177.584 0.183 0.000 1.062 521 A CA -0.107 52.199 52.037 0.449 0.000 0.682 521 A CB 1.052 20.292 19.000 0.400 0.000 1.278 521 A HN 0.932 nan 8.150 nan 0.000 0.410 522 G N -0.788 108.045 108.800 0.055 0.000 2.714 522 G HA2 0.515 4.474 3.960 -0.000 0.000 0.292 522 G HA3 0.515 4.474 3.960 -0.000 0.000 0.292 522 G C -0.322 174.429 174.900 -0.249 0.000 1.308 522 G CA -0.216 44.738 45.100 -0.244 0.000 0.964 522 G HN 0.470 nan 8.290 nan 0.000 0.484 523 D N -0.336 119.880 120.400 -0.306 0.000 2.172 523 D HA -0.176 4.463 4.640 -0.000 0.000 0.196 523 D C 2.763 179.035 176.300 -0.046 0.000 0.999 523 D CA 1.917 55.887 54.000 -0.051 0.000 0.856 523 D CB -0.083 40.673 40.800 -0.074 0.000 0.934 523 D HN 0.288 nan 8.370 nan 0.000 0.453 524 V N -1.419 118.412 119.914 -0.139 0.000 3.305 524 V HA -0.073 4.047 4.120 -0.000 0.000 0.269 524 V C 1.203 177.247 176.094 -0.083 0.000 1.157 524 V CA 1.282 63.465 62.300 -0.196 0.000 1.157 524 V CB -0.215 31.369 31.823 -0.399 0.000 0.772 524 V HN -0.116 nan 8.190 nan 0.000 0.498 525 D N 0.783 121.184 120.400 0.003 0.000 2.305 525 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 525 D C 2.235 178.494 176.300 -0.068 0.000 0.974 525 D CA 1.147 55.157 54.000 0.017 0.000 0.871 525 D CB 0.309 41.180 40.800 0.119 0.000 0.947 525 D HN 0.483 nan 8.370 nan 0.000 0.516 526 V N 1.930 121.814 119.914 -0.051 0.000 2.287 526 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 526 V C 2.665 178.710 176.094 -0.082 0.000 1.053 526 V CA 1.902 64.134 62.300 -0.113 0.000 1.027 526 V CB -0.952 30.832 31.823 -0.065 0.000 0.646 526 V HN 0.168 nan 8.190 nan 0.000 0.447 527 A N 1.250 124.036 122.820 -0.056 0.000 1.859 527 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 527 A C 0.828 178.353 177.584 -0.099 0.000 1.198 527 A CA 2.337 54.346 52.037 -0.047 0.000 0.629 527 A CB -2.111 16.833 19.000 -0.094 0.000 0.830 527 A HN 0.578 nan 8.150 nan 0.000 0.446 528 P HA -0.124 nan 4.420 nan 0.000 0.218 528 P C 1.334 178.368 177.300 -0.442 0.000 1.148 528 P CA 1.841 64.766 63.100 -0.292 0.000 0.822 528 P CB -0.475 31.072 31.700 -0.255 0.000 0.784 529 T N 0.304 114.685 114.554 -0.289 0.000 2.746 529 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 529 T C 1.838 176.434 174.700 -0.173 0.000 1.039 529 T CA 1.021 62.964 62.100 -0.260 0.000 1.142 529 T CB -0.476 68.211 68.868 -0.302 0.000 0.866 529 T HN -0.046 nan 8.240 nan 0.000 0.444 530 I N 0.810 121.303 120.570 -0.128 0.000 2.286 530 I HA -0.002 4.168 4.170 -0.000 0.000 0.245 530 I C 2.206 178.315 176.117 -0.014 0.000 1.104 530 I CA 0.658 61.914 61.300 -0.073 0.000 1.397 530 I CB -1.395 36.592 38.000 -0.022 0.000 1.072 530 I HN 0.176 nan 8.210 nan 0.000 0.417 531 L N 0.462 121.686 121.223 0.002 0.000 2.042 531 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 531 L C 2.638 179.647 176.870 0.232 0.000 1.076 531 L CA 1.890 56.776 54.840 0.077 0.000 0.749 531 L CB -1.330 40.776 42.059 0.078 0.000 0.893 531 L HN 0.387 nan 8.230 nan 0.000 0.432 532 H N -1.798 117.348 119.070 0.127 0.000 2.389 532 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 532 H C 2.310 177.688 175.328 0.084 0.000 1.081 532 H CA 0.698 56.903 56.048 0.261 0.000 1.345 532 H CB 0.113 30.071 29.762 0.327 0.000 1.393 532 H HN 0.238 nan 8.280 nan 0.000 0.520 533 L N 0.842 122.141 121.223 0.127 0.000 2.042 533 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 533 L C 1.046 177.893 176.870 -0.039 0.000 1.076 533 L CA 0.628 55.484 54.840 0.028 0.000 0.749 533 L CB -0.202 41.836 42.059 -0.035 0.000 0.893 533 L HN 0.120 nan 8.230 nan 0.000 0.432 534 L N -1.639 119.560 121.223 -0.040 0.000 2.464 534 L HA 0.092 4.432 4.340 -0.000 0.000 0.224 534 L C 1.887 178.648 176.870 -0.182 0.000 1.219 534 L CA 0.287 55.086 54.840 -0.068 0.000 0.831 534 L CB -0.200 41.832 42.059 -0.046 0.000 1.284 534 L HN 0.011 nan 8.230 nan 0.000 0.522 535 G N -0.321 108.382 108.800 -0.163 0.000 2.509 535 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 535 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 535 G C 0.401 175.163 174.900 -0.230 0.000 1.124 535 G CA 0.436 45.370 45.100 -0.278 0.000 0.776 535 G HN 0.311 nan 8.290 nan 0.000 0.547 536 V N 0.722 120.641 119.914 0.008 0.000 2.406 536 V HA 0.439 4.559 4.120 -0.000 0.000 0.272 536 V C -0.805 175.560 176.094 0.451 0.000 1.043 536 V CA -1.141 61.289 62.300 0.217 0.000 0.915 536 V CB 1.222 33.149 31.823 0.174 0.000 0.988 536 V HN 0.163 nan 8.190 nan 0.000 0.466 537 D N 4.235 124.912 120.400 0.461 0.000 2.383 537 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 537 D C 1.203 177.736 176.300 0.388 0.000 1.166 537 D CA 0.570 54.786 54.000 0.359 0.000 0.879 537 D CB 1.570 42.478 40.800 0.180 0.000 1.164 537 D HN 0.814 nan 8.370 nan 0.000 0.462 538 T N 0.669 115.548 114.554 0.542 0.000 3.188 538 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 538 T C 1.520 176.357 174.700 0.228 0.000 1.077 538 T CA -0.278 62.168 62.100 0.577 0.000 0.967 538 T CB -0.054 69.186 68.868 0.620 0.000 1.006 538 T HN 0.400 nan 8.240 nan 0.000 0.552 539 K N 1.286 121.534 120.400 -0.252 0.000 2.152 539 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 539 K C 1.375 177.742 176.600 -0.389 0.000 1.048 539 K CA 1.595 57.397 56.287 -0.808 0.000 0.933 539 K CB -0.114 31.898 32.500 -0.812 0.000 0.721 539 K HN 0.223 nan 8.250 nan 0.000 0.447 540 D N -1.237 118.969 120.400 -0.322 0.000 2.349 540 D HA 0.044 4.683 4.640 -0.000 0.000 0.214 540 D C -0.656 175.465 176.300 -0.299 0.000 1.063 540 D CA 0.063 53.885 54.000 -0.297 0.000 0.847 540 D CB 0.297 40.906 40.800 -0.318 0.000 0.933 540 D HN 0.078 nan 8.370 nan 0.000 0.513 541 Y N -0.065 120.263 120.300 0.046 0.000 2.374 541 Y HA 0.426 4.976 4.550 -0.000 0.000 0.322 541 Y C 0.830 176.711 175.900 -0.031 0.000 1.275 541 Y CA -0.772 57.349 58.100 0.035 0.000 1.307 541 Y CB 0.797 39.249 38.460 -0.014 0.000 1.282 541 Y HN -0.271 nan 8.280 nan 0.000 0.509 545 G N 2.326 111.143 108.800 0.027 0.000 2.562 545 G HA2 0.539 4.499 3.960 -0.000 0.000 0.275 545 G HA3 0.539 4.499 3.960 -0.000 0.000 0.275 545 G C -0.303 174.626 174.900 0.049 0.000 1.196 545 G CA 0.209 45.327 45.100 0.030 0.000 0.908 545 G HN 0.620 nan 8.290 nan 0.000 0.524 546 S N -0.248 115.504 115.700 0.085 0.000 2.561 546 S HA 0.352 4.822 4.470 -0.000 0.000 0.303 546 S C -0.613 174.047 174.600 0.101 0.000 1.110 546 S CA -0.795 57.461 58.200 0.094 0.000 1.034 546 S CB 1.882 65.158 63.200 0.126 0.000 1.010 546 S HN 0.636 nan 8.310 nan 0.000 0.482 547 D N 2.104 122.465 120.400 -0.066 0.000 2.793 547 D HA -0.087 4.553 4.640 -0.000 0.000 0.230 547 D C 0.987 177.196 176.300 -0.152 0.000 1.139 547 D CA 0.173 54.078 54.000 -0.158 0.000 0.838 547 D CB 0.019 40.740 40.800 -0.133 0.000 1.149 547 D HN 0.607 nan 8.370 nan 0.000 0.526 548 I N 3.375 123.730 120.570 -0.358 0.000 2.454 548 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 548 I C 1.794 177.743 176.117 -0.280 0.000 1.156 548 I CA 0.657 61.561 61.300 -0.659 0.000 1.433 548 I CB -0.182 37.510 38.000 -0.514 0.000 1.082 548 I HN 0.435 nan 8.210 nan 0.000 0.432 549 L N -0.237 120.900 121.223 -0.142 0.000 2.611 549 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 549 L C 1.096 178.033 176.870 0.112 0.000 1.137 549 L CA -0.153 54.666 54.840 -0.034 0.000 0.901 549 L CB -0.353 41.586 42.059 -0.199 0.000 1.098 549 L HN 0.072 nan 8.230 nan 0.000 0.456 550 S N 0.153 115.906 115.700 0.089 0.000 2.565 550 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 550 S C 1.316 175.991 174.600 0.123 0.000 1.309 550 S CA -0.556 57.711 58.200 0.111 0.000 1.043 550 S CB 1.014 64.260 63.200 0.078 0.000 0.939 550 S HN 0.183 nan 8.310 nan 0.000 0.504 551 K N 1.964 122.425 120.400 0.102 0.000 2.211 551 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 551 K C 1.000 177.652 176.600 0.087 0.000 1.050 551 K CA 0.994 57.338 56.287 0.096 0.000 0.945 551 K CB -0.004 32.538 32.500 0.070 0.000 0.732 551 K HN 0.735 nan 8.250 nan 0.000 0.451 552 E N 0.612 120.851 120.200 0.065 0.000 2.419 552 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 552 E C -0.197 176.437 176.600 0.057 0.000 1.040 552 E CA -0.252 56.173 56.400 0.041 0.000 0.900 552 E CB -0.880 28.819 29.700 -0.002 0.000 1.054 552 E HN 0.232 nan 8.360 nan 0.000 0.462 553 H N 3.127 122.205 119.070 0.014 0.000 3.192 553 H HA -0.028 4.528 4.556 -0.000 0.000 0.295 553 H C 0.209 175.559 175.328 0.037 0.000 0.943 553 H CA -0.006 56.057 56.048 0.025 0.000 1.416 553 H CB 0.365 30.162 29.762 0.057 0.000 1.434 553 H HN 0.049 nan 8.280 nan 0.000 0.565 554 R N 3.267 123.505 120.500 -0.436 0.000 2.491 554 R HA 0.116 4.456 4.340 -0.000 0.000 0.283 554 R C -0.067 175.931 176.300 -0.503 0.000 1.072 554 R CA 0.211 56.099 56.100 -0.354 0.000 1.048 554 R CB 0.348 30.528 30.300 -0.200 0.000 0.983 554 R HN 0.773 nan 8.270 nan 0.000 0.450 555 E N 2.179 122.258 120.200 -0.202 0.000 2.548 555 E HA 0.103 4.453 4.350 -0.000 0.000 0.206 555 E C -0.669 175.932 176.600 0.001 0.000 1.005 555 E CA -0.192 56.182 56.400 -0.043 0.000 0.951 555 E CB 0.987 30.709 29.700 0.036 0.000 1.035 555 E HN 0.380 nan 8.360 nan 0.000 0.470 556 V N 3.250 123.137 119.914 -0.045 0.000 2.320 556 V HA 0.161 4.281 4.120 -0.000 0.000 0.265 556 V C -0.162 175.928 176.094 -0.006 0.000 1.048 556 V CA -0.418 61.861 62.300 -0.034 0.000 0.865 556 V CB 0.421 32.163 31.823 -0.136 0.000 1.043 556 V HN 0.154 nan 8.190 nan 0.000 0.474 557 I N 7.094 127.711 120.570 0.078 0.000 2.297 557 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 557 I C -2.415 173.761 176.117 0.099 0.000 1.033 557 I CA -3.113 58.257 61.300 0.115 0.000 1.253 557 I CB 1.081 39.186 38.000 0.175 0.000 1.396 557 I HN 0.326 nan 8.210 nan 0.000 0.476 558 P HA 0.214 nan 4.420 nan 0.000 0.275 558 P C -0.514 176.974 177.300 0.313 0.000 1.227 558 P CA -0.031 63.125 63.100 0.094 0.000 0.781 558 P CB 0.430 32.088 31.700 -0.071 0.000 0.906 559 F N 2.071 122.021 119.950 0.001 0.000 2.370 559 F HA 0.321 4.848 4.527 -0.000 0.000 0.324 559 F C 1.888 177.673 175.800 -0.024 0.000 1.116 559 F CA -1.066 56.919 58.000 -0.025 0.000 1.123 559 F CB 0.300 39.265 39.000 -0.059 0.000 1.238 559 F HN 0.260 nan 8.300 nan 0.000 0.536 560 R N 1.878 122.495 120.500 0.194 0.000 2.127 560 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 560 R C 1.189 177.530 176.300 0.068 0.000 1.134 560 R CA 1.492 57.655 56.100 0.106 0.000 0.975 560 R CB -0.964 29.405 30.300 0.116 0.000 0.865 560 R HN 0.703 nan 8.270 nan 0.000 0.447 561 N N -0.893 117.869 118.700 0.103 0.000 2.383 561 N HA 0.079 4.818 4.740 -0.000 0.000 0.192 561 N C 0.865 176.399 175.510 0.040 0.000 1.141 561 N CA 0.858 53.947 53.050 0.064 0.000 0.851 561 N CB 0.112 38.642 38.487 0.072 0.000 0.976 561 N HN 0.262 nan 8.380 nan 0.000 0.465 562 G N -0.744 108.079 108.800 0.039 0.000 2.213 562 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 562 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 562 G C -0.421 174.499 174.900 0.032 0.000 0.991 562 G CA 0.136 45.246 45.100 0.017 0.000 0.629 562 G HN 0.460 nan 8.290 nan 0.000 0.517 563 D N 0.385 120.789 120.400 0.007 0.000 2.360 563 D HA 0.619 5.258 4.640 -0.000 0.000 0.242 563 D C 0.542 176.695 176.300 -0.244 0.000 1.184 563 D CA 0.886 54.792 54.000 -0.156 0.000 0.930 563 D CB 0.537 41.259 40.800 -0.130 0.000 1.161 563 D HN 0.607 nan 8.370 nan 0.000 0.447 564 F N -1.233 118.360 119.950 -0.595 0.000 2.711 564 F HA 0.668 5.195 4.527 -0.000 0.000 0.313 564 F C -1.568 173.798 175.800 -0.723 0.000 1.141 564 F CA -1.263 56.322 58.000 -0.691 0.000 0.941 564 F CB 1.217 40.031 39.000 -0.310 0.000 1.349 564 F HN 0.211 nan 8.300 nan 0.000 0.464 565 I N 1.909 122.263 120.570 -0.360 0.000 2.686 565 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 565 I C -1.143 175.017 176.117 0.071 0.000 1.114 565 I CA -0.314 60.834 61.300 -0.254 0.000 1.038 565 I CB 2.113 39.794 38.000 -0.532 0.000 1.238 565 I HN 1.038 nan 8.210 nan 0.000 0.420 566 S N 5.991 121.730 115.700 0.066 0.000 2.685 566 S HA 0.637 5.107 4.470 -0.000 0.000 0.282 566 S C -2.466 171.838 174.600 -0.492 0.000 1.159 566 S CA -1.111 57.017 58.200 -0.119 0.000 0.833 566 S CB 1.865 65.101 63.200 0.061 0.000 1.151 566 S HN 0.437 nan 8.310 nan 0.000 0.485 567 P HA -0.111 nan 4.420 nan 0.000 0.218 567 P C 0.974 178.110 177.300 -0.273 0.000 1.148 567 P CA 1.382 64.128 63.100 -0.591 0.000 0.822 567 P CB 0.112 31.590 31.700 -0.370 0.000 0.784 568 K N -1.946 118.286 120.400 -0.281 0.000 2.168 568 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 568 K C 0.064 176.450 176.600 -0.357 0.000 1.049 568 K CA 0.602 56.644 56.287 -0.408 0.000 0.974 568 K CB 0.258 32.352 32.500 -0.677 0.000 0.792 568 K HN -0.023 nan 8.250 nan 0.000 0.463 569 Y N 0.169 120.509 120.300 0.068 0.000 2.425 569 Y HA 0.276 4.826 4.550 -0.000 0.000 0.344 569 Y C -0.392 175.501 175.900 -0.011 0.000 0.969 569 Y CA -1.400 56.758 58.100 0.095 0.000 1.052 569 Y CB 1.983 40.566 38.460 0.205 0.000 1.215 569 Y HN -0.067 nan 8.280 nan 0.000 0.451 570 T N 1.304 115.967 114.554 0.181 0.000 2.792 570 T HA 0.523 4.872 4.350 -0.000 0.000 0.280 570 T C -1.024 173.576 174.700 -0.166 0.000 0.990 570 T CA -0.908 61.152 62.100 -0.066 0.000 0.960 570 T CB 1.096 69.975 68.868 0.019 0.000 0.939 570 T HN 0.638 nan 8.240 nan 0.000 0.439 571 K N 4.822 124.851 120.400 -0.617 0.000 2.450 571 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 571 K C -1.335 174.977 176.600 -0.480 0.000 0.953 571 K CA -0.925 54.925 56.287 -0.729 0.000 0.844 571 K CB 0.829 32.514 32.500 -1.358 0.000 1.103 571 K HN 0.581 nan 8.250 nan 0.000 0.429 572 I N 3.156 123.595 120.570 -0.218 0.000 2.439 572 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 572 I C -0.063 176.013 176.117 -0.068 0.000 1.021 572 I CA -0.510 60.735 61.300 -0.092 0.000 1.091 572 I CB 1.197 39.208 38.000 0.018 0.000 1.242 572 I HN 0.736 nan 8.210 nan 0.000 0.439 573 S N 4.529 120.180 115.700 -0.081 0.000 3.559 573 S HA -0.186 4.284 4.470 -0.000 0.000 0.369 573 S C 1.355 175.899 174.600 -0.094 0.000 0.987 573 S CA 1.068 59.231 58.200 -0.061 0.000 1.187 573 S CB -1.237 61.951 63.200 -0.019 0.000 0.914 573 S HN 1.459 nan 8.310 nan 0.000 0.480 574 G N -0.244 108.455 108.800 -0.169 0.000 2.253 574 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 574 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 574 G C -0.077 174.668 174.900 -0.257 0.000 0.998 574 G CA 0.682 45.667 45.100 -0.191 0.000 0.621 574 G HN 0.685 nan 8.290 nan 0.000 0.524 575 K N 0.125 120.380 120.400 -0.242 0.000 2.172 575 K HA 0.578 4.898 4.320 -0.000 0.000 0.276 575 K C -0.771 175.570 176.600 -0.431 0.000 1.013 575 K CA -0.631 55.484 56.287 -0.286 0.000 0.913 575 K CB 0.923 33.272 32.500 -0.253 0.000 1.055 575 K HN 0.197 nan 8.250 nan 0.000 0.461 576 Y N 1.858 121.948 120.300 -0.349 0.000 2.320 576 Y HA 0.262 4.812 4.550 -0.000 0.000 0.334 576 Y C -0.439 175.230 175.900 -0.385 0.000 1.055 576 Y CA -0.194 57.728 58.100 -0.297 0.000 1.143 576 Y CB 0.805 39.084 38.460 -0.302 0.000 1.193 576 Y HN 0.430 nan 8.280 nan 0.000 0.477 577 Y N 0.131 120.501 120.300 0.117 0.000 2.536 577 Y HA 0.244 4.794 4.550 -0.000 0.000 0.347 577 Y C -0.433 175.564 175.900 0.162 0.000 1.000 577 Y CA -1.644 56.513 58.100 0.094 0.000 1.051 577 Y CB 1.340 39.838 38.460 0.063 0.000 1.259 577 Y HN 0.497 nan 8.280 nan 0.000 0.468 578 D N 0.370 120.911 120.400 0.235 0.000 2.358 578 D HA 0.096 4.736 4.640 -0.000 0.000 0.258 578 D C 0.682 177.094 176.300 0.187 0.000 1.223 578 D CA 0.384 54.488 54.000 0.174 0.000 0.886 578 D CB 1.139 41.985 40.800 0.077 0.000 1.120 578 D HN 0.607 nan 8.370 nan 0.000 0.482 579 T N 3.366 118.055 114.554 0.225 0.000 2.699 579 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 579 T C 1.673 176.564 174.700 0.319 0.000 1.036 579 T CA 1.473 63.762 62.100 0.315 0.000 1.147 579 T CB -0.120 68.863 68.868 0.191 0.000 0.862 579 T HN 0.471 nan 8.240 nan 0.000 0.446 580 K N 0.459 120.966 120.400 0.179 0.000 2.031 580 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 580 K C 2.485 179.167 176.600 0.136 0.000 1.049 580 K CA 1.713 58.096 56.287 0.160 0.000 0.939 580 K CB -0.111 32.444 32.500 0.093 0.000 0.717 580 K HN 0.501 nan 8.250 nan 0.000 0.438 581 T N -4.143 110.442 114.554 0.052 0.000 3.040 581 T HA 0.209 4.559 4.350 -0.000 0.000 0.252 581 T C 1.411 175.995 174.700 -0.193 0.000 1.064 581 T CA 0.536 62.624 62.100 -0.021 0.000 1.110 581 T CB 0.334 69.190 68.868 -0.019 0.000 0.921 581 T HN 0.388 nan 8.240 nan 0.000 0.480 582 G N 1.152 109.691 108.800 -0.436 0.000 2.159 582 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 582 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 582 G C -0.024 174.653 174.900 -0.373 0.000 0.977 582 G CA 0.151 44.593 45.100 -1.098 0.000 0.652 582 G HN 0.686 nan 8.290 nan 0.000 0.531 583 K N 1.232 121.553 120.400 -0.132 0.000 2.339 583 K HA 0.446 4.766 4.320 -0.000 0.000 0.286 583 K C 0.721 177.339 176.600 0.030 0.000 1.050 583 K CA -0.211 56.063 56.287 -0.021 0.000 0.956 583 K CB 0.616 33.104 32.500 -0.020 0.000 0.990 583 K HN 0.424 nan 8.250 nan 0.000 0.475 584 E N 2.453 122.660 120.200 0.012 0.000 2.413 584 E HA -0.009 4.340 4.350 -0.000 0.000 0.263 584 E C -0.718 175.811 176.600 -0.118 0.000 1.015 584 E CA -0.213 56.082 56.400 -0.175 0.000 0.916 584 E CB 0.453 30.024 29.700 -0.214 0.000 0.947 584 E HN 0.155 nan 8.360 nan 0.000 0.440 585 L N 3.447 124.584 121.223 -0.144 0.000 2.330 585 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 585 L C -0.422 176.394 176.870 -0.089 0.000 1.013 585 L CA -0.460 54.336 54.840 -0.072 0.000 0.816 585 L CB 1.570 43.616 42.059 -0.022 0.000 1.287 585 L HN 0.466 nan 8.230 nan 0.000 0.435 586 D N 0.545 120.902 120.400 -0.072 0.000 2.312 586 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 586 D C 0.997 177.244 176.300 -0.088 0.000 1.150 586 D CA -0.120 53.839 54.000 -0.068 0.000 0.870 586 D CB 1.161 41.929 40.800 -0.054 0.000 1.153 586 D HN 0.586 nan 8.370 nan 0.000 0.457 587 E N 0.343 120.506 120.200 -0.062 0.000 2.267 587 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 587 E C 1.329 177.850 176.600 -0.132 0.000 0.998 587 E CA 1.102 57.449 56.400 -0.087 0.000 0.830 587 E CB -0.132 29.596 29.700 0.046 0.000 0.751 587 E HN 0.288 nan 8.360 nan 0.000 0.491 588 S N 0.077 115.725 115.700 -0.086 0.000 2.474 588 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 588 S C 1.689 176.236 174.600 -0.088 0.000 0.997 588 S CA 0.975 59.130 58.200 -0.076 0.000 0.949 588 S CB 0.032 63.202 63.200 -0.050 0.000 0.766 588 S HN 0.177 nan 8.310 nan 0.000 0.517 589 E N 0.723 120.860 120.200 -0.106 0.000 2.250 589 E HA 0.249 4.599 4.350 -0.000 0.000 0.192 589 E C 0.035 176.559 176.600 -0.127 0.000 0.986 589 E CA -0.016 56.330 56.400 -0.091 0.000 0.849 589 E CB 0.231 29.892 29.700 -0.065 0.000 0.797 589 E HN 0.315 nan 8.360 nan 0.000 0.482 590 V N 2.122 121.881 119.914 -0.258 0.000 2.614 590 V HA -0.010 4.110 4.120 -0.000 0.000 0.291 590 V C -0.081 175.821 176.094 -0.320 0.000 1.049 590 V CA -0.272 61.764 62.300 -0.441 0.000 1.038 590 V CB 1.127 32.303 31.823 -1.080 0.000 0.980 590 V HN 0.125 nan 8.190 nan 0.000 0.481 591 D N 3.745 124.056 120.400 -0.148 0.000 2.339 591 D HA 0.124 4.763 4.640 -0.000 0.000 0.256 591 D C 0.837 177.083 176.300 -0.090 0.000 1.214 591 D CA 0.158 54.134 54.000 -0.040 0.000 0.877 591 D CB 0.771 41.634 40.800 0.105 0.000 1.111 591 D HN 0.449 nan 8.370 nan 0.000 0.478 592 K N 1.470 121.819 120.400 -0.084 0.000 2.487 592 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 592 K C 1.652 178.246 176.600 -0.011 0.000 1.027 592 K CA 0.025 56.279 56.287 -0.056 0.000 1.054 592 K CB 0.333 32.806 32.500 -0.045 0.000 0.824 592 K HN 0.320 nan 8.250 nan 0.000 0.510 593 S N 1.588 117.288 115.700 0.000 0.000 2.365 593 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 593 S C 1.576 176.154 174.600 -0.037 0.000 1.039 593 S CA 1.384 59.580 58.200 -0.006 0.000 1.033 593 S CB -0.162 63.044 63.200 0.009 0.000 0.887 593 S HN 0.403 nan 8.310 nan 0.000 0.447 594 E N 0.679 120.868 120.200 -0.019 0.000 2.072 594 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 594 E C 1.853 178.199 176.600 -0.422 0.000 0.985 594 E CA 1.155 57.462 56.400 -0.156 0.000 0.801 594 E CB -0.199 29.508 29.700 0.011 0.000 0.750 594 E HN 0.452 nan 8.360 nan 0.000 0.452 595 D N 0.207 120.455 120.400 -0.253 0.000 2.144 595 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 595 D C 1.872 178.074 176.300 -0.164 0.000 0.984 595 D CA 1.235 55.107 54.000 -0.212 0.000 0.834 595 D CB 0.074 40.978 40.800 0.174 0.000 0.955 595 D HN -0.092 nan 8.370 nan 0.000 0.465 596 S N -0.544 115.096 115.700 -0.099 0.000 2.382 596 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 596 S C 2.041 176.589 174.600 -0.086 0.000 1.027 596 S CA 0.605 58.761 58.200 -0.073 0.000 0.991 596 S CB -0.260 62.918 63.200 -0.038 0.000 0.823 596 S HN 0.316 nan 8.310 nan 0.000 0.469 597 L N 0.771 121.926 121.223 -0.115 0.000 2.093 597 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 597 L C 2.322 179.119 176.870 -0.122 0.000 1.085 597 L CA 0.763 55.554 54.840 -0.082 0.000 0.755 597 L CB -0.534 41.466 42.059 -0.098 0.000 0.904 597 L HN 0.187 nan 8.230 nan 0.000 0.435 598 V N -0.202 119.561 119.914 -0.251 0.000 2.358 598 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 598 V C 2.484 178.479 176.094 -0.166 0.000 1.047 598 V CA 1.670 63.819 62.300 -0.251 0.000 1.035 598 V CB -0.397 31.173 31.823 -0.422 0.000 0.658 598 V HN 0.397 nan 8.190 nan 0.000 0.452 599 K N -0.174 120.143 120.400 -0.139 0.000 2.026 599 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 599 K C 2.300 178.830 176.600 -0.118 0.000 1.048 599 K CA 1.328 57.550 56.287 -0.110 0.000 0.929 599 K CB -0.218 32.232 32.500 -0.084 0.000 0.713 599 K HN 0.347 nan 8.250 nan 0.000 0.439 600 K N 0.923 121.252 120.400 -0.117 0.000 2.057 600 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 600 K C 2.153 178.692 176.600 -0.101 0.000 1.049 600 K CA 1.314 57.501 56.287 -0.167 0.000 0.931 600 K CB -0.075 32.282 32.500 -0.238 0.000 0.714 600 K HN 0.276 nan 8.250 nan 0.000 0.440 601 E N 1.123 121.314 120.200 -0.015 0.000 2.058 601 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 601 E C 2.086 178.657 176.600 -0.049 0.000 0.997 601 E CA 0.920 57.347 56.400 0.046 0.000 0.801 601 E CB 0.008 29.742 29.700 0.058 0.000 0.746 601 E HN 0.200 nan 8.360 nan 0.000 0.450 602 L N 0.863 121.972 121.223 -0.190 0.000 2.093 602 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 602 L C 1.951 178.755 176.870 -0.110 0.000 1.085 602 L CA 0.601 55.289 54.840 -0.254 0.000 0.755 602 L CB -0.501 41.386 42.059 -0.287 0.000 0.904 602 L HN 0.270 nan 8.230 nan 0.000 0.435 606 D N 2.074 122.522 120.400 0.079 0.000 2.158 606 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 606 D C 1.714 178.040 176.300 0.043 0.000 0.995 606 D CA 1.168 55.200 54.000 0.053 0.000 0.846 606 D CB -0.192 40.618 40.800 0.018 0.000 0.941 606 D HN 0.501 nan 8.370 nan 0.000 0.456 607 K N 0.141 120.559 120.400 0.029 0.000 2.044 607 K HA -0.135 4.184 4.320 -0.000 0.000 0.210 607 K C 2.344 178.974 176.600 0.050 0.000 1.049 607 K CA 0.824 57.128 56.287 0.028 0.000 0.927 607 K CB -0.189 32.317 32.500 0.009 0.000 0.713 607 K HN 0.168 nan 8.250 nan 0.000 0.443 608 I N 0.671 121.277 120.570 0.059 0.000 2.113 608 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 608 I C 2.300 178.465 176.117 0.081 0.000 1.070 608 I CA 1.320 62.661 61.300 0.068 0.000 1.332 608 I CB -0.194 37.842 38.000 0.059 0.000 1.044 608 I HN 0.107 nan 8.210 nan 0.000 0.402 609 I N 0.755 121.382 120.570 0.096 0.000 2.286 609 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 609 I C 1.993 178.145 176.117 0.059 0.000 1.115 609 I CA 1.287 62.643 61.300 0.094 0.000 1.392 609 I CB -0.344 37.727 38.000 0.119 0.000 1.065 609 I HN 0.295 nan 8.210 nan 0.000 0.418 610 N N 0.428 119.159 118.700 0.052 0.000 2.354 610 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 610 N C 1.700 177.241 175.510 0.051 0.000 1.021 610 N CA 1.298 54.371 53.050 0.040 0.000 0.887 610 N CB -0.262 38.243 38.487 0.030 0.000 0.974 610 N HN 0.365 nan 8.380 nan 0.000 0.437 611 G N -0.474 108.367 108.800 0.069 0.000 2.986 611 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.213 611 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.213 611 G C -0.175 174.806 174.900 0.135 0.000 1.156 611 G CA 0.051 45.211 45.100 0.100 0.000 0.763 611 G HN 0.202 nan 8.290 nan 0.000 0.547 612 D N -0.548 119.907 120.400 0.092 0.000 2.705 612 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 612 D C 1.315 177.642 176.300 0.044 0.000 1.137 612 D CA 0.243 54.276 54.000 0.055 0.000 0.677 612 D CB -1.329 39.488 40.800 0.028 0.000 1.049 612 D HN 0.330 nan 8.370 nan 0.000 0.427 613 L N 0.006 121.289 121.223 0.100 0.000 2.478 613 L HA 0.022 4.362 4.340 -0.000 0.000 0.223 613 L C 2.330 179.263 176.870 0.105 0.000 1.140 613 L CA 0.185 55.143 54.840 0.196 0.000 0.842 613 L CB -0.206 41.963 42.059 0.182 0.000 0.953 613 L HN 0.325 nan 8.230 nan 0.000 0.452 614 L N -0.693 120.539 121.223 0.016 0.000 2.465 614 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 614 L C 2.521 179.350 176.870 -0.069 0.000 1.145 614 L CA 0.544 55.401 54.840 0.028 0.000 0.834 614 L CB -0.518 41.550 42.059 0.014 0.000 0.944 614 L HN 0.236 nan 8.230 nan 0.000 0.451 615 R N 0.321 120.643 120.500 -0.297 0.000 2.139 615 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 615 R C 0.851 176.829 176.300 -0.536 0.000 1.145 615 R CA 1.481 57.237 56.100 -0.572 0.000 0.976 615 R CB -0.156 29.452 30.300 -1.153 0.000 0.866 615 R HN 0.287 nan 8.270 nan 0.000 0.449 616 F N -1.922 118.088 119.950 0.100 0.000 2.772 616 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 616 F C -0.476 175.422 175.800 0.162 0.000 1.136 616 F CA -0.757 57.303 58.000 0.100 0.000 1.322 616 F CB 0.221 39.269 39.000 0.079 0.000 0.967 616 F HN -0.128 nan 8.300 nan 0.000 0.513 617 Y N 1.010 121.365 120.300 0.092 0.000 2.433 617 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 617 Y C -1.050 174.865 175.900 0.025 0.000 1.026 617 Y CA -1.413 56.721 58.100 0.057 0.000 1.037 617 Y CB 1.455 39.938 38.460 0.039 0.000 1.245 617 Y HN 0.097 nan 8.280 nan 0.000 0.443 618 E N 7.945 127.740 120.200 -0.675 0.000 2.186 618 E HA 0.328 4.678 4.350 -0.000 0.000 0.255 618 E C -2.643 173.575 176.600 -0.636 0.000 0.881 618 E CA -2.121 54.020 56.400 -0.432 0.000 0.752 618 E CB 1.502 31.087 29.700 -0.191 0.000 1.176 618 E HN 0.379 nan 8.360 nan 0.000 0.421 619 P HA 0.081 nan 4.420 nan 0.000 0.274 619 P C -0.467 176.728 177.300 -0.175 0.000 1.246 619 P CA -0.554 62.346 63.100 -0.334 0.000 0.795 619 P CB 0.764 32.317 31.700 -0.245 0.000 1.006 620 K N 0.640 120.921 120.400 -0.199 0.000 2.484 620 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 620 K C 1.278 177.880 176.600 0.002 0.000 1.013 620 K CA 1.127 57.355 56.287 -0.098 0.000 1.029 620 K CB -0.592 31.844 32.500 -0.108 0.000 0.902 620 K HN 0.854 nan 8.250 nan 0.000 0.481 621 G N 3.109 111.934 108.800 0.042 0.000 2.186 621 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 621 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 621 G C -0.073 174.919 174.900 0.152 0.000 0.982 621 G CA 0.162 45.313 45.100 0.084 0.000 0.670 621 G HN 0.583 nan 8.290 nan 0.000 0.533 622 F N 0.981 120.957 119.950 0.043 0.000 2.438 622 F HA 0.633 5.160 4.527 -0.000 0.000 0.356 622 F C 0.645 176.469 175.800 0.039 0.000 1.099 622 F CA -0.926 57.121 58.000 0.078 0.000 1.185 622 F CB 0.917 39.995 39.000 0.130 0.000 1.115 622 F HN -0.078 nan 8.300 nan 0.000 0.526 623 K N 6.227 126.214 120.400 -0.688 0.000 2.263 623 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 623 K C -0.359 175.855 176.600 -0.643 0.000 1.089 623 K CA -0.424 55.575 56.287 -0.480 0.000 0.907 623 K CB 0.509 32.812 32.500 -0.329 0.000 1.148 623 K HN 0.534 nan 8.250 nan 0.000 0.470 624 K N 3.111 123.400 120.400 -0.185 0.000 2.466 624 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 624 K C -0.569 176.033 176.600 0.005 0.000 1.048 624 K CA -0.075 56.241 56.287 0.048 0.000 1.088 624 K CB 0.348 32.907 32.500 0.099 0.000 0.884 624 K HN 0.277 nan 8.250 nan 0.000 0.478 625 V N 5.074 125.049 119.914 0.101 0.000 2.529 625 V HA -0.070 4.050 4.120 -0.000 0.000 0.292 625 V C 0.447 176.620 176.094 0.131 0.000 1.028 625 V CA -0.089 62.287 62.300 0.127 0.000 1.074 625 V CB 0.597 32.519 31.823 0.165 0.000 0.958 625 V HN 0.728 nan 8.190 nan 0.000 0.481 626 N N 7.604 126.386 118.700 0.138 0.000 2.485 626 N HA 0.334 5.074 4.740 -0.000 0.000 0.243 626 N C -1.749 173.879 175.510 0.196 0.000 0.987 626 N CA -2.244 50.869 53.050 0.105 0.000 0.940 626 N CB 1.924 40.427 38.487 0.026 0.000 1.122 626 N HN 0.204 nan 8.380 nan 0.000 0.509 627 P HA -0.136 nan 4.420 nan 0.000 0.217 627 P C 1.013 178.433 177.300 0.200 0.000 1.148 627 P CA 1.256 64.487 63.100 0.218 0.000 0.828 627 P CB 0.165 31.922 31.700 0.095 0.000 0.783 628 S N -1.635 114.111 115.700 0.078 0.000 2.515 628 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 628 S C 1.336 175.899 174.600 -0.062 0.000 0.987 628 S CA 0.836 59.042 58.200 0.009 0.000 0.936 628 S CB -0.975 62.222 63.200 -0.005 0.000 0.766 628 S HN 0.093 nan 8.310 nan 0.000 0.528 629 D N 0.514 120.828 120.400 -0.143 0.000 2.363 629 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 629 D C -0.628 175.326 176.300 -0.576 0.000 0.994 629 D CA 0.527 54.298 54.000 -0.382 0.000 0.890 629 D CB -0.114 40.358 40.800 -0.548 0.000 0.906 629 D HN 0.542 nan 8.370 nan 0.000 0.530 630 Y N 0.390 120.609 120.300 -0.135 0.000 2.335 630 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 630 Y C -0.070 175.606 175.900 -0.374 0.000 0.977 630 Y CA -1.195 56.755 58.100 -0.250 0.000 1.114 630 Y CB 1.475 39.744 38.460 -0.318 0.000 1.182 630 Y HN -0.338 nan 8.280 nan 0.000 0.463 631 D N 1.365 121.654 120.400 -0.186 0.000 2.593 631 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 631 D C -0.884 175.412 176.300 -0.005 0.000 1.140 631 D CA -0.479 53.438 54.000 -0.137 0.000 0.855 631 D CB 0.798 41.577 40.800 -0.036 0.000 1.267 631 D HN 0.382 nan 8.370 nan 0.000 0.532 632 Y N 0.978 121.356 120.300 0.131 0.000 2.481 632 Y HA 0.181 4.731 4.550 -0.000 0.000 0.247 632 Y C 0.715 176.674 175.900 0.098 0.000 1.151 632 Y CA -0.386 57.795 58.100 0.135 0.000 1.238 632 Y CB -0.127 38.463 38.460 0.217 0.000 1.179 632 Y HN 0.242 nan 8.280 nan 0.000 0.524 633 T N 0.188 114.860 114.554 0.198 0.000 2.817 633 T HA 0.384 4.734 4.350 -0.000 0.000 0.293 633 T C -0.065 174.696 174.700 0.102 0.000 0.964 633 T CA -1.010 61.160 62.100 0.117 0.000 1.085 633 T CB 1.266 70.174 68.868 0.066 0.000 0.921 633 T HN 0.272 nan 8.240 nan 0.000 0.502 634 K N 2.678 123.115 120.400 0.061 0.000 2.144 634 K HA 0.239 4.559 4.320 -0.000 0.000 0.270 634 K C 0.695 177.332 176.600 0.061 0.000 1.005 634 K CA -0.921 55.401 56.287 0.059 0.000 0.932 634 K CB 0.569 32.970 32.500 -0.164 0.000 1.021 634 K HN 0.771 nan 8.250 nan 0.000 0.462 635 H N 0.000 119.080 119.070 0.017 0.000 2.539 635 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 635 H CA 0.000 56.055 56.048 0.011 0.000 1.023 635 H CB 0.000 29.776 29.762 0.023 0.000 1.292 635 H HN 0.000 nan 8.280 nan 0.000 0.496