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 4prg_1_D DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.597 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 2.324 118.019 115.700 -0.009 0.000 2.402 208 S HA -0.234 4.236 4.470 0.000 0.000 0.233 208 S C 1.735 176.331 174.600 -0.006 0.000 1.030 208 S CA 2.145 60.338 58.200 -0.011 0.000 1.003 208 S CB 0.162 63.353 63.200 -0.016 0.000 0.813 208 S HN 0.556 nan 8.310 nan 0.000 0.477 209 A N 1.374 124.191 122.820 -0.004 0.000 1.858 209 A HA -0.111 4.209 4.320 0.000 0.000 0.216 209 A C 1.781 179.366 177.584 0.002 0.000 1.190 209 A CA 2.035 54.071 52.037 -0.002 0.000 0.617 209 A CB -1.333 17.665 19.000 -0.003 0.000 0.827 209 A HN 0.594 nan 8.150 nan 0.000 0.443 210 D N 0.270 120.672 120.400 0.003 0.000 2.126 210 D HA -0.211 4.429 4.640 0.000 0.000 0.190 210 D C 1.851 178.162 176.300 0.018 0.000 1.001 210 D CA 1.798 55.803 54.000 0.009 0.000 0.841 210 D CB -0.442 40.364 40.800 0.009 0.000 0.949 210 D HN 0.482 nan 8.370 nan 0.000 0.446 211 L N 0.133 121.365 121.223 0.016 0.000 1.989 211 L HA -0.141 4.199 4.340 0.000 0.000 0.211 211 L C 2.404 179.289 176.870 0.024 0.000 1.071 211 L CA 1.059 55.912 54.840 0.021 0.000 0.749 211 L CB -0.536 41.527 42.059 0.007 0.000 0.890 211 L HN -0.038 nan 8.230 nan 0.000 0.431 212 R N 0.371 120.877 120.500 0.010 0.000 2.211 212 R HA -0.137 4.203 4.340 0.000 0.000 0.240 212 R C 1.999 178.315 176.300 0.025 0.000 1.144 212 R CA 1.423 57.527 56.100 0.007 0.000 0.992 212 R CB -0.985 29.313 30.300 -0.003 0.000 0.869 212 R HN 0.507 nan 8.270 nan 0.000 0.462 213 A N 0.383 123.225 122.820 0.036 0.000 1.909 213 A HA 0.055 4.375 4.320 0.000 0.000 0.209 213 A C 2.186 179.831 177.584 0.102 0.000 1.247 213 A CA 0.114 52.184 52.037 0.056 0.000 0.660 213 A CB -0.531 18.487 19.000 0.029 0.000 0.910 213 A HN 0.174 nan 8.150 nan 0.000 0.465 214 L N 0.258 121.537 121.223 0.094 0.000 2.054 214 L HA -0.327 4.013 4.340 0.000 0.000 0.220 214 L C 2.709 179.687 176.870 0.179 0.000 1.081 214 L CA 2.366 57.294 54.840 0.146 0.000 0.780 214 L CB -0.406 41.718 42.059 0.109 0.000 0.893 214 L HN 0.441 nan 8.230 nan 0.000 0.438 215 A N -0.826 122.071 122.820 0.129 0.000 1.842 215 A HA -0.291 4.029 4.320 0.000 0.000 0.217 215 A C 2.372 180.063 177.584 0.178 0.000 1.206 215 A CA 2.229 54.341 52.037 0.125 0.000 0.630 215 A CB -0.777 18.259 19.000 0.059 0.000 0.839 215 A HN 0.374 nan 8.150 nan 0.000 0.447 216 K N -0.844 119.651 120.400 0.159 0.000 2.103 216 K HA -0.198 4.122 4.320 0.000 0.000 0.207 216 K C 1.954 178.726 176.600 0.287 0.000 1.048 216 K CA 1.778 58.198 56.287 0.221 0.000 0.930 216 K CB -0.697 31.895 32.500 0.153 0.000 0.716 216 K HN 0.849 nan 8.250 nan 0.000 0.444 217 H N 0.521 119.669 119.070 0.129 0.000 2.251 217 H HA -0.122 4.434 4.556 0.000 0.000 0.294 217 H C 2.117 177.525 175.328 0.134 0.000 1.078 217 H CA 1.924 58.034 56.048 0.104 0.000 1.246 217 H CB 0.013 29.813 29.762 0.064 0.000 1.358 217 H HN 0.059 nan 8.280 nan 0.000 0.488 218 L N -0.183 121.083 121.223 0.072 0.000 2.083 218 L HA -0.216 4.124 4.340 0.000 0.000 0.209 218 L C 2.684 179.731 176.870 0.295 0.000 1.083 218 L CA 1.276 56.157 54.840 0.069 0.000 0.752 218 L CB -0.870 41.293 42.059 0.173 0.000 0.899 218 L HN 0.347 nan 8.230 nan 0.000 0.433 219 Y N 1.767 122.159 120.300 0.153 0.000 2.049 219 Y HA -0.326 4.224 4.550 0.000 0.000 0.277 219 Y C 2.289 178.315 175.900 0.211 0.000 1.143 219 Y CA 1.747 59.931 58.100 0.141 0.000 1.115 219 Y CB -0.593 37.908 38.460 0.069 0.000 0.975 219 Y HN 0.210 nan 8.280 nan 0.000 0.487 220 D N -0.021 120.432 120.400 0.088 0.000 2.269 220 D HA -0.305 4.335 4.640 0.000 0.000 0.191 220 D C 2.489 178.778 176.300 -0.018 0.000 1.007 220 D CA 2.680 56.667 54.000 -0.022 0.000 0.855 220 D CB -1.107 39.755 40.800 0.103 0.000 0.979 220 D HN 0.522 nan 8.370 nan 0.000 0.452 221 S N -0.571 115.156 115.700 0.045 0.000 2.419 221 S HA -0.259 4.211 4.470 0.000 0.000 0.235 221 S C 2.128 176.928 174.600 0.334 0.000 1.019 221 S CA 1.194 59.451 58.200 0.095 0.000 0.982 221 S CB -0.823 62.346 63.200 -0.053 0.000 0.789 221 S HN 0.441 nan 8.310 nan 0.000 0.490 222 Y N 1.922 122.398 120.300 0.294 0.000 2.200 222 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 222 Y C 2.005 178.050 175.900 0.241 0.000 1.137 222 Y CA 1.174 59.473 58.100 0.332 0.000 1.163 222 Y CB -0.348 38.147 38.460 0.058 0.000 0.988 222 Y HN 0.169 nan 8.280 nan 0.000 0.518 223 I N 0.786 121.464 120.570 0.181 0.000 2.163 223 I HA -0.251 3.919 4.170 0.000 0.000 0.240 223 I C 2.122 178.237 176.117 -0.004 0.000 1.081 223 I CA 1.362 62.677 61.300 0.024 0.000 1.353 223 I CB -1.263 36.602 38.000 -0.225 0.000 1.054 223 I HN 0.181 nan 8.210 nan 0.000 0.407 224 K N 0.664 121.052 120.400 -0.020 0.000 2.103 224 K HA -0.069 4.251 4.320 0.000 0.000 0.207 224 K C 2.180 178.720 176.600 -0.100 0.000 1.048 224 K CA 1.342 57.604 56.287 -0.042 0.000 0.930 224 K CB -0.849 31.634 32.500 -0.029 0.000 0.716 224 K HN 0.268 nan 8.250 nan 0.000 0.444 225 S N 0.116 115.730 115.700 -0.143 0.000 2.414 225 S HA 0.058 4.528 4.470 0.000 0.000 0.227 225 S C 0.393 174.566 174.600 -0.711 0.000 1.022 225 S CA 0.414 58.360 58.200 -0.424 0.000 0.958 225 S CB -0.051 62.836 63.200 -0.521 0.000 0.797 225 S HN 0.158 nan 8.310 nan 0.000 0.493 226 F N 1.546 121.334 119.950 -0.269 0.000 2.307 226 F HA 0.395 4.922 4.527 -0.000 0.000 0.369 226 F C -1.871 173.806 175.800 -0.205 0.000 1.076 226 F CA -2.479 55.327 58.000 -0.324 0.000 1.149 226 F CB 0.817 39.420 39.000 -0.661 0.000 1.410 226 F HN -0.055 nan 8.300 nan 0.000 0.481 227 P HA -0.242 nan 4.420 nan 0.000 0.214 227 P C 0.473 177.788 177.300 0.026 0.000 1.172 227 P CA 1.211 64.303 63.100 -0.012 0.000 0.925 227 P CB 0.341 32.023 31.700 -0.031 0.000 0.793 228 L N 0.150 121.392 121.223 0.031 0.000 2.361 228 L HA 0.149 4.489 4.340 0.000 0.000 0.278 228 L C 0.736 177.649 176.870 0.072 0.000 1.113 228 L CA -0.070 54.799 54.840 0.048 0.000 0.849 228 L CB 0.380 42.461 42.059 0.037 0.000 1.155 228 L HN 0.156 nan 8.230 nan 0.000 0.452 229 T N 0.840 115.457 114.554 0.106 0.000 2.922 229 T HA 0.252 4.602 4.350 0.000 0.000 0.281 229 T C 0.856 175.640 174.700 0.140 0.000 1.005 229 T CA -0.592 61.610 62.100 0.170 0.000 0.982 229 T CB 1.883 70.879 68.868 0.214 0.000 1.158 229 T HN 0.650 nan 8.240 nan 0.000 0.566 230 K N -0.010 120.483 120.400 0.155 0.000 2.021 230 K HA 0.103 4.423 4.320 0.000 0.000 0.205 230 K C 2.542 179.197 176.600 0.091 0.000 1.047 230 K CA 1.117 57.471 56.287 0.111 0.000 0.943 230 K CB -1.018 31.538 32.500 0.094 0.000 0.725 230 K HN 0.690 nan 8.250 nan 0.000 0.439 231 A N 1.227 124.105 122.820 0.096 0.000 1.985 231 A HA -0.300 4.020 4.320 0.000 0.000 0.223 231 A C 2.015 179.641 177.584 0.070 0.000 1.189 231 A CA 2.397 54.482 52.037 0.079 0.000 0.658 231 A CB -0.477 18.582 19.000 0.099 0.000 0.820 231 A HN 0.308 nan 8.150 nan 0.000 0.464 232 K N -1.374 119.073 120.400 0.079 0.000 2.190 232 K HA 0.414 4.734 4.320 0.000 0.000 0.202 232 K C 1.920 178.561 176.600 0.068 0.000 1.045 232 K CA 0.972 57.299 56.287 0.067 0.000 0.976 232 K CB -0.524 32.017 32.500 0.068 0.000 0.849 232 K HN 0.286 nan 8.250 nan 0.000 0.468 233 A N 0.974 123.842 122.820 0.079 0.000 2.234 233 A HA -0.132 4.188 4.320 0.000 0.000 0.216 233 A C 1.585 179.218 177.584 0.083 0.000 1.167 233 A CA 1.283 53.372 52.037 0.087 0.000 0.698 233 A CB -0.290 18.768 19.000 0.095 0.000 0.779 233 A HN 0.095 nan 8.150 nan 0.000 0.475 234 R N -1.757 118.783 120.500 0.066 0.000 2.250 234 R HA 0.285 4.625 4.340 0.000 0.000 0.194 234 R C 2.144 178.464 176.300 0.032 0.000 0.927 234 R CA 0.993 57.122 56.100 0.049 0.000 1.052 234 R CB -0.871 29.456 30.300 0.043 0.000 1.055 234 R HN 0.435 nan 8.270 nan 0.000 0.537 235 A N 1.503 124.345 122.820 0.036 0.000 2.014 235 A HA -0.021 4.299 4.320 0.000 0.000 0.218 235 A C 1.885 179.481 177.584 0.018 0.000 1.163 235 A CA 1.054 53.107 52.037 0.026 0.000 0.652 235 A CB -0.301 18.719 19.000 0.034 0.000 0.808 235 A HN 0.322 nan 8.150 nan 0.000 0.449 236 I N -3.932 116.654 120.570 0.027 0.000 4.057 236 I HA 0.317 4.487 4.170 0.000 0.000 0.334 236 I C 1.268 177.383 176.117 -0.002 0.000 1.308 236 I CA -0.256 61.055 61.300 0.018 0.000 1.125 236 I CB -0.107 37.919 38.000 0.043 0.000 1.034 236 I HN 0.135 nan 8.210 nan 0.000 0.401 237 L N 1.492 122.724 121.223 0.015 0.000 2.788 237 L HA 0.094 4.434 4.340 0.000 0.000 0.151 237 L C 2.475 179.305 176.870 -0.067 0.000 1.548 237 L CA 1.022 55.861 54.840 -0.001 0.000 2.184 237 L CB 0.333 42.434 42.059 0.071 0.000 2.730 237 L HN 0.303 nan 8.230 nan 0.000 0.588 238 T N -1.524 113.001 114.554 -0.048 0.000 2.737 238 T HA -0.093 4.257 4.350 0.000 0.000 0.269 238 T C 1.029 175.701 174.700 -0.047 0.000 1.040 238 T CA 0.577 62.640 62.100 -0.062 0.000 1.142 238 T CB -1.310 67.545 68.868 -0.020 0.000 0.861 238 T HN 0.600 nan 8.240 nan 0.000 0.456 239 G N 0.835 109.621 108.800 -0.024 0.000 2.771 239 G HA2 0.256 4.216 3.960 0.000 0.000 0.242 239 G HA3 0.256 4.216 3.960 0.000 0.000 0.242 239 G C 0.371 175.255 174.900 -0.027 0.000 1.233 239 G CA -0.119 44.970 45.100 -0.018 0.000 0.858 239 G HN 0.530 nan 8.290 nan 0.000 0.591 240 K N -1.314 119.074 120.400 -0.021 0.000 2.890 240 K HA 0.125 4.445 4.320 0.000 0.000 0.187 240 K C 1.356 177.948 176.600 -0.013 0.000 1.103 240 K CA 0.796 57.070 56.287 -0.022 0.000 1.284 240 K CB -0.124 32.364 32.500 -0.020 0.000 1.754 240 K HN 0.515 nan 8.250 nan 0.000 0.471 241 T N 0.444 114.993 114.554 -0.008 0.000 7.578 241 T HA -0.147 4.203 4.350 0.000 0.000 0.299 241 T C -0.222 174.477 174.700 -0.002 0.000 2.097 241 T CA 1.129 63.228 62.100 -0.001 0.000 3.248 241 T CB -2.111 66.760 68.868 0.005 0.000 2.014 241 T HN 0.645 nan 8.240 nan 0.000 1.198 242 T N 3.009 117.558 114.554 -0.008 0.000 2.452 242 T HA -0.123 4.227 4.350 0.000 0.000 0.437 242 T C 0.964 175.663 174.700 -0.001 0.000 1.090 242 T CA 1.379 63.474 62.100 -0.009 0.000 3.910 242 T CB -0.318 68.543 68.868 -0.012 0.000 0.584 242 T HN 0.814 nan 8.240 nan 0.000 0.203 243 D N 2.556 122.959 120.400 0.004 0.000 3.045 243 D HA 0.018 4.658 4.640 0.000 0.000 0.196 243 D C 0.568 176.878 176.300 0.016 0.000 1.520 243 D CA -0.180 53.826 54.000 0.010 0.000 1.466 243 D CB 0.273 41.081 40.800 0.013 0.000 1.152 243 D HN 0.559 nan 8.370 nan 0.000 0.254 244 K N 2.296 122.709 120.400 0.020 0.000 2.805 244 K HA 0.372 4.692 4.320 0.000 0.000 0.227 244 K C 0.029 176.650 176.600 0.035 0.000 1.207 244 K CA -0.401 55.904 56.287 0.030 0.000 1.153 244 K CB 0.450 32.971 32.500 0.034 0.000 1.688 244 K HN 0.145 nan 8.250 nan 0.000 0.467 245 S N 1.173 116.889 115.700 0.026 0.000 2.673 245 S HA 0.027 4.497 4.470 0.000 0.000 0.308 245 S C -2.171 172.461 174.600 0.054 0.000 1.246 245 S CA -0.883 57.328 58.200 0.019 0.000 1.077 245 S CB -0.558 62.644 63.200 0.004 0.000 0.814 245 S HN 0.293 nan 8.310 nan 0.000 0.503 246 P HA 0.206 nan 4.420 nan 0.000 0.276 246 P C -0.264 177.143 177.300 0.179 0.000 1.264 246 P CA -0.500 62.681 63.100 0.135 0.000 0.769 246 P CB 0.031 31.818 31.700 0.144 0.000 0.840 247 F N 5.434 125.428 119.950 0.073 0.000 2.580 247 F HA -0.010 4.517 4.527 -0.000 0.000 0.398 247 F C -0.072 175.794 175.800 0.111 0.000 1.023 247 F CA 0.378 58.419 58.000 0.068 0.000 1.188 247 F CB 0.255 39.281 39.000 0.044 0.000 1.005 247 F HN 0.049 nan 8.300 nan 0.000 0.546 248 V N 7.989 127.762 119.914 -0.235 0.000 2.716 248 V HA 0.326 4.446 4.120 0.000 0.000 0.304 248 V C 0.332 176.358 176.094 -0.113 0.000 1.053 248 V CA -0.816 61.493 62.300 0.014 0.000 0.984 248 V CB 1.773 33.646 31.823 0.084 0.000 1.021 248 V HN 0.566 nan 8.190 nan 0.000 0.467 249 I N 4.053 124.644 120.570 0.035 0.000 2.502 249 I HA 0.234 4.404 4.170 0.000 0.000 0.276 249 I C 0.207 176.182 176.117 -0.237 0.000 1.057 249 I CA -0.347 60.837 61.300 -0.193 0.000 1.163 249 I CB 0.731 38.642 38.000 -0.150 0.000 1.288 249 I HN 0.857 nan 8.210 nan 0.000 0.479 250 Y N 2.077 122.260 120.300 -0.195 0.000 2.503 250 Y HA 0.402 4.952 4.550 -0.000 0.000 0.278 250 Y C 0.292 176.091 175.900 -0.169 0.000 1.111 250 Y CA -0.168 57.866 58.100 -0.110 0.000 1.270 250 Y CB 0.130 38.559 38.460 -0.052 0.000 1.063 250 Y HN 0.232 nan 8.280 nan 0.000 0.548 251 D N -0.550 119.465 120.400 -0.642 0.000 2.559 251 D HA 0.173 4.813 4.640 0.000 0.000 0.250 251 D C 0.421 176.375 176.300 -0.578 0.000 1.135 251 D CA -0.571 53.195 54.000 -0.391 0.000 0.955 251 D CB 2.164 42.882 40.800 -0.138 0.000 1.442 251 D HN 0.065 nan 8.370 nan 0.000 0.471 252 M N 0.920 120.447 119.600 -0.120 0.000 2.108 252 M HA -0.116 4.364 4.480 0.000 0.000 0.261 252 M C 1.552 177.796 176.300 -0.093 0.000 1.066 252 M CA 1.739 57.064 55.300 0.043 0.000 1.107 252 M CB -0.462 32.229 32.600 0.152 0.000 1.356 252 M HN 0.361 nan 8.290 nan 0.000 0.406 253 N N -0.829 117.804 118.700 -0.112 0.000 2.043 253 N HA -0.178 4.562 4.740 0.000 0.000 0.193 253 N C 1.636 177.045 175.510 -0.169 0.000 1.037 253 N CA 1.893 54.881 53.050 -0.103 0.000 0.851 253 N CB -0.122 38.325 38.487 -0.066 0.000 1.027 253 N HN 0.546 nan 8.380 nan 0.000 0.422 254 S N 1.160 116.652 115.700 -0.347 0.000 2.419 254 S HA -0.133 4.337 4.470 0.000 0.000 0.233 254 S C 2.015 176.519 174.600 -0.160 0.000 1.016 254 S CA 0.575 58.580 58.200 -0.326 0.000 0.974 254 S CB -0.483 62.297 63.200 -0.701 0.000 0.786 254 S HN 0.271 nan 8.310 nan 0.000 0.492 255 L N 1.603 122.668 121.223 -0.264 0.000 1.956 255 L HA -0.079 4.261 4.340 0.000 0.000 0.216 255 L C 2.523 179.363 176.870 -0.051 0.000 1.073 255 L CA 2.253 57.004 54.840 -0.148 0.000 0.762 255 L CB -0.864 41.153 42.059 -0.070 0.000 0.889 255 L HN 0.238 nan 8.230 nan 0.000 0.433 256 M N -1.222 118.355 119.600 -0.038 0.000 2.149 256 M HA -0.202 4.278 4.480 0.000 0.000 0.261 256 M C 2.262 178.545 176.300 -0.029 0.000 1.064 256 M CA 1.743 57.029 55.300 -0.024 0.000 1.102 256 M CB -1.018 31.576 32.600 -0.011 0.000 1.369 256 M HN 0.362 nan 8.290 nan 0.000 0.408 257 M N -0.794 118.799 119.600 -0.013 0.000 2.659 257 M HA 0.010 4.490 4.480 0.000 0.000 0.243 257 M C 1.783 178.083 176.300 -0.000 0.000 1.111 257 M CA 0.453 55.766 55.300 0.022 0.000 1.070 257 M CB -0.373 32.267 32.600 0.067 0.000 1.525 257 M HN 0.295 nan 8.290 nan 0.000 0.517 258 G N -0.873 107.871 108.800 -0.093 0.000 2.570 258 G HA2 -0.054 3.906 3.960 0.000 0.000 0.209 258 G HA3 -0.054 3.906 3.960 0.000 0.000 0.209 258 G C 1.412 176.072 174.900 -0.400 0.000 1.168 258 G CA -0.090 44.761 45.100 -0.414 0.000 0.831 258 G HN 0.248 nan 8.290 nan 0.000 0.564 259 E N 1.313 121.397 120.200 -0.192 0.000 2.153 259 E HA -0.120 4.230 4.350 0.000 0.000 0.194 259 E C 1.394 177.933 176.600 -0.101 0.000 0.988 259 E CA 0.644 56.974 56.400 -0.117 0.000 0.811 259 E CB -0.214 29.456 29.700 -0.050 0.000 0.746 259 E HN 0.295 nan 8.360 nan 0.000 0.466 260 D N 0.041 120.377 120.400 -0.106 0.000 2.403 260 D HA -0.091 4.549 4.640 0.000 0.000 0.227 260 D C 0.985 177.219 176.300 -0.111 0.000 0.995 260 D CA 0.714 54.668 54.000 -0.078 0.000 0.928 260 D CB 0.237 41.005 40.800 -0.054 0.000 0.887 260 D HN 0.255 nan 8.370 nan 0.000 0.529 261 K N -0.825 119.456 120.400 -0.199 0.000 2.598 261 K HA 0.103 4.423 4.320 0.000 0.000 0.214 261 K C 0.258 176.712 176.600 -0.244 0.000 1.575 261 K CA -0.502 55.643 56.287 -0.238 0.000 1.042 261 K CB 1.351 33.618 32.500 -0.388 0.000 1.338 261 K HN -0.094 nan 8.250 nan 0.000 0.590 262 I N 2.629 123.049 120.570 -0.249 0.000 2.529 262 I HA 0.020 4.190 4.170 0.000 0.000 0.284 262 I C 0.336 176.438 176.117 -0.025 0.000 1.082 262 I CA -0.484 60.725 61.300 -0.151 0.000 1.406 262 I CB 0.952 38.872 38.000 -0.135 0.000 1.405 262 I HN -0.144 nan 8.210 nan 0.000 0.548 263 K N 7.193 127.590 120.400 -0.005 0.000 2.652 263 K HA 0.067 4.387 4.320 0.000 0.000 0.239 263 K C -0.995 175.650 176.600 0.076 0.000 1.235 263 K CA 0.225 56.522 56.287 0.016 0.000 1.191 263 K CB -0.779 31.721 32.500 -0.000 0.000 1.348 263 K HN 0.394 nan 8.250 nan 0.000 0.239 264 F N 1.668 121.586 119.950 -0.054 0.000 2.450 264 F HA 0.439 4.966 4.527 -0.000 0.000 0.328 264 F C -0.499 175.304 175.800 0.005 0.000 1.068 264 F CA -1.133 56.848 58.000 -0.031 0.000 1.007 264 F CB 1.127 40.111 39.000 -0.027 0.000 1.251 264 F HN 0.245 nan 8.300 nan 0.000 0.492 265 K N 3.373 122.988 120.400 -1.309 0.000 2.675 265 K HA 0.432 4.752 4.320 0.000 0.000 0.224 265 K C -1.275 174.791 176.600 -0.891 0.000 1.003 265 K CA -0.442 55.359 56.287 -0.810 0.000 1.034 265 K CB 1.328 33.627 32.500 -0.334 0.000 1.218 265 K HN 1.024 nan 8.250 nan 0.000 0.507 266 H N 2.069 120.670 119.070 -0.781 0.000 1.818 266 H HA 0.171 4.727 4.556 0.000 0.000 0.115 266 H C -1.475 173.856 175.328 0.005 0.000 1.296 266 H CA 0.203 56.071 56.048 -0.300 0.000 0.450 266 H CB -0.171 29.500 29.762 -0.151 0.000 0.330 266 H HN 0.484 nan 8.280 nan 0.000 0.206 267 I N 2.345 122.782 120.570 -0.223 0.000 2.846 267 I HA 0.572 4.742 4.170 0.000 0.000 0.307 267 I C -0.323 175.843 176.117 0.082 0.000 1.053 267 I CA -0.270 60.870 61.300 -0.267 0.000 1.050 267 I CB 2.080 39.783 38.000 -0.495 0.000 1.239 267 I HN 0.702 nan 8.210 nan 0.000 0.439 268 T N 1.604 116.152 114.554 -0.010 0.000 2.936 268 T HA 0.528 4.878 4.350 0.000 0.000 0.282 268 T C -2.515 172.179 174.700 -0.009 0.000 1.003 268 T CA -1.966 60.143 62.100 0.015 0.000 1.005 268 T CB 1.304 70.167 68.868 -0.009 0.000 1.097 268 T HN 0.435 nan 8.240 nan 0.000 0.532 269 P HA 0.154 nan 4.420 nan 0.000 0.245 269 P C -0.448 176.844 177.300 -0.012 0.000 1.670 269 P CA -0.108 62.980 63.100 -0.021 0.000 1.146 269 P CB -0.602 31.084 31.700 -0.024 0.000 1.954 270 L N 2.276 123.491 121.223 -0.013 0.000 2.448 270 L HA 0.113 4.453 4.340 0.000 0.000 0.278 270 L C 1.413 178.285 176.870 0.003 0.000 1.201 270 L CA 0.116 54.952 54.840 -0.006 0.000 1.036 270 L CB -0.021 42.032 42.059 -0.010 0.000 1.325 270 L HN 0.101 nan 8.230 nan 0.000 0.441 271 Q N 1.710 121.514 119.800 0.007 0.000 2.237 271 Q HA 0.088 4.428 4.340 0.000 0.000 0.252 271 Q C -0.263 175.746 176.000 0.014 0.000 0.877 271 Q CA 0.173 55.984 55.803 0.015 0.000 1.011 271 Q CB 0.305 29.054 28.738 0.018 0.000 1.118 271 Q HN 0.345 nan 8.270 nan 0.000 0.458 272 E N 0.585 120.792 120.200 0.011 0.000 3.012 272 E HA 0.086 4.436 4.350 0.000 0.000 0.228 272 E C -0.498 176.110 176.600 0.013 0.000 1.184 272 E CA -0.563 55.843 56.400 0.011 0.000 1.407 272 E CB 0.573 30.277 29.700 0.007 0.000 1.438 272 E HN 0.214 nan 8.360 nan 0.000 0.435 273 Q N 0.234 120.044 119.800 0.017 0.000 2.481 273 Q HA -0.195 4.145 4.340 0.000 0.000 0.272 273 Q C -0.823 175.189 176.000 0.021 0.000 1.157 273 Q CA 0.772 56.587 55.803 0.019 0.000 0.935 273 Q CB -1.893 26.855 28.738 0.017 0.000 1.338 273 Q HN 0.205 nan 8.270 nan 0.000 0.494 274 S N 0.460 116.173 115.700 0.020 0.000 2.532 274 S HA 0.655 5.125 4.470 0.000 0.000 0.256 274 S C -0.793 173.823 174.600 0.027 0.000 1.298 274 S CA 0.166 58.379 58.200 0.022 0.000 1.166 274 S CB 0.366 63.573 63.200 0.012 0.000 1.022 274 S HN 0.410 nan 8.310 nan 0.000 0.480 275 K N 1.500 121.925 120.400 0.041 0.000 1.399 275 K HA -0.140 4.180 4.320 0.000 0.000 0.763 275 K C -1.059 175.566 176.600 0.041 0.000 2.532 275 K CA 0.745 57.063 56.287 0.051 0.000 1.659 275 K CB -0.193 32.338 32.500 0.053 0.000 2.789 275 K HN 0.594 nan 8.250 nan 0.000 0.162 276 E N 0.393 120.619 120.200 0.044 0.000 2.256 276 E HA 0.286 4.636 4.350 0.000 0.000 0.267 276 E C 0.713 177.324 176.600 0.017 0.000 0.892 276 E CA -0.165 56.258 56.400 0.039 0.000 0.775 276 E CB 1.810 31.544 29.700 0.058 0.000 1.207 276 E HN 0.320 nan 8.360 nan 0.000 0.420 277 V N 2.395 122.319 119.914 0.016 0.000 2.254 277 V HA -0.390 3.730 4.120 0.000 0.000 0.242 277 V C 2.173 178.226 176.094 -0.068 0.000 1.024 277 V CA 2.929 65.225 62.300 -0.005 0.000 1.009 277 V CB -1.152 30.692 31.823 0.034 0.000 0.653 277 V HN 0.939 nan 8.190 nan 0.000 0.474 278 A N 0.348 123.120 122.820 -0.080 0.000 1.887 278 A HA -0.353 3.967 4.320 0.000 0.000 0.225 278 A C 2.053 179.366 177.584 -0.451 0.000 1.464 278 A CA 3.222 55.117 52.037 -0.237 0.000 0.717 278 A CB -1.134 17.837 19.000 -0.048 0.000 0.848 278 A HN 0.607 nan 8.150 nan 0.000 0.477 279 I N -1.370 118.964 120.570 -0.394 0.000 2.074 279 I HA -0.411 3.759 4.170 0.000 0.000 0.238 279 I C 2.729 178.770 176.117 -0.125 0.000 1.037 279 I CA 2.395 63.548 61.300 -0.246 0.000 1.301 279 I CB -0.626 37.382 38.000 0.013 0.000 1.016 279 I HN 0.343 nan 8.210 nan 0.000 0.400 280 R N 0.594 121.033 120.500 -0.100 0.000 2.119 280 R HA -0.183 4.157 4.340 0.000 0.000 0.246 280 R C 2.235 178.429 176.300 -0.176 0.000 1.146 280 R CA 1.808 57.840 56.100 -0.114 0.000 0.962 280 R CB -0.396 29.854 30.300 -0.084 0.000 0.863 280 R HN 0.467 nan 8.270 nan 0.000 0.442 281 I N -0.300 120.170 120.570 -0.166 0.000 2.761 281 I HA -0.168 4.002 4.170 0.000 0.000 0.261 281 I C 1.928 177.966 176.117 -0.132 0.000 1.198 281 I CA 0.492 61.701 61.300 -0.152 0.000 1.482 281 I CB -0.229 37.700 38.000 -0.119 0.000 1.100 281 I HN 0.132 nan 8.210 nan 0.000 0.445 282 F N 2.350 122.104 119.950 -0.326 0.000 2.094 282 F HA -0.108 4.419 4.527 0.000 0.000 0.291 282 F C 2.480 178.158 175.800 -0.203 0.000 1.109 282 F CA 1.207 59.024 58.000 -0.305 0.000 1.221 282 F CB -0.792 37.889 39.000 -0.532 0.000 1.014 282 F HN -0.069 nan 8.300 nan 0.000 0.473 283 Q N 0.531 119.836 119.800 -0.826 0.000 2.197 283 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 283 Q C 2.371 178.068 176.000 -0.504 0.000 0.993 283 Q CA 1.632 56.941 55.803 -0.825 0.000 0.883 283 Q CB -1.052 27.439 28.738 -0.412 0.000 0.916 283 Q HN 0.678 nan 8.270 nan 0.000 0.418 284 G N -0.157 108.437 108.800 -0.342 0.000 2.470 284 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 284 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 284 G C 1.290 176.075 174.900 -0.192 0.000 1.121 284 G CA 0.862 45.826 45.100 -0.227 0.000 0.766 284 G HN 0.354 nan 8.290 nan 0.000 0.553 285 C N -0.220 118.946 119.300 -0.224 0.000 2.675 285 C HA 0.000 4.460 4.460 0.000 0.000 0.285 285 C C 2.844 177.759 174.990 -0.124 0.000 1.282 285 C CA 0.714 59.650 59.018 -0.135 0.000 1.708 285 C CB -0.666 27.053 27.740 -0.035 0.000 2.134 285 C HN 0.405 nan 8.230 nan 0.000 0.494 286 Q N 0.421 120.097 119.800 -0.207 0.000 2.156 286 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 286 Q C 1.985 177.979 176.000 -0.011 0.000 0.995 286 Q CA 1.659 57.403 55.803 -0.099 0.000 0.877 286 Q CB -0.930 27.671 28.738 -0.227 0.000 0.920 286 Q HN 0.742 nan 8.270 nan 0.000 0.416 287 F N 1.889 121.632 119.950 -0.345 0.000 2.069 287 F HA -0.186 4.341 4.527 0.000 0.000 0.298 287 F C 2.182 177.903 175.800 -0.133 0.000 1.113 287 F CA 1.425 59.201 58.000 -0.373 0.000 1.214 287 F CB -0.448 38.267 39.000 -0.475 0.000 0.978 287 F HN -0.015 nan 8.300 nan 0.000 0.474 288 R N 0.739 121.172 120.500 -0.113 0.000 2.112 288 R HA -0.182 4.158 4.340 0.000 0.000 0.242 288 R C 2.299 178.560 176.300 -0.065 0.000 1.137 288 R CA 1.846 57.831 56.100 -0.191 0.000 0.944 288 R CB -1.369 28.830 30.300 -0.168 0.000 0.857 288 R HN 0.337 nan 8.270 nan 0.000 0.435 289 S N 0.576 116.254 115.700 -0.037 0.000 2.402 289 S HA -0.107 4.363 4.470 0.000 0.000 0.233 289 S C 2.166 176.775 174.600 0.014 0.000 1.030 289 S CA 1.374 59.545 58.200 -0.048 0.000 1.003 289 S CB -0.324 62.828 63.200 -0.081 0.000 0.813 289 S HN 0.091 nan 8.310 nan 0.000 0.477 290 V N 1.801 121.794 119.914 0.133 0.000 2.358 290 V HA -0.194 3.926 4.120 0.000 0.000 0.246 290 V C 2.392 178.562 176.094 0.127 0.000 1.047 290 V CA 1.728 64.140 62.300 0.187 0.000 1.035 290 V CB -0.702 31.376 31.823 0.425 0.000 0.658 290 V HN 0.477 nan 8.190 nan 0.000 0.452 291 E N 0.312 120.585 120.200 0.122 0.000 2.051 291 E HA -0.185 4.165 4.350 0.000 0.000 0.192 291 E C 2.334 178.925 176.600 -0.015 0.000 0.991 291 E CA 1.274 57.697 56.400 0.039 0.000 0.799 291 E CB -0.448 29.232 29.700 -0.034 0.000 0.748 291 E HN 0.570 nan 8.360 nan 0.000 0.449 292 A N 1.111 123.916 122.820 -0.024 0.000 1.870 292 A HA -0.311 4.009 4.320 0.000 0.000 0.219 292 A C 2.504 180.074 177.584 -0.023 0.000 1.286 292 A CA 2.382 54.404 52.037 -0.025 0.000 0.682 292 A CB -1.368 17.604 19.000 -0.047 0.000 0.844 292 A HN 0.157 nan 8.150 nan 0.000 0.460 293 V N 0.041 119.943 119.914 -0.021 0.000 2.280 293 V HA -0.429 3.691 4.120 0.000 0.000 0.258 293 V C 2.781 178.862 176.094 -0.022 0.000 1.081 293 V CA 3.013 65.305 62.300 -0.012 0.000 1.070 293 V CB -1.081 30.740 31.823 -0.004 0.000 0.666 293 V HN 0.820 nan 8.190 nan 0.000 0.450 294 Q N 0.192 119.973 119.800 -0.032 0.000 2.002 294 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 294 Q C 2.076 178.006 176.000 -0.117 0.000 0.988 294 Q CA 2.523 58.292 55.803 -0.055 0.000 0.843 294 Q CB -0.370 28.339 28.738 -0.049 0.000 0.908 294 Q HN 0.749 nan 8.270 nan 0.000 0.420 295 E N -0.007 120.083 120.200 -0.184 0.000 2.045 295 E HA -0.259 4.091 4.350 0.000 0.000 0.212 295 E C 2.073 178.446 176.600 -0.378 0.000 1.039 295 E CA 1.929 58.082 56.400 -0.412 0.000 0.860 295 E CB -0.507 28.880 29.700 -0.521 0.000 0.776 295 E HN 0.470 nan 8.360 nan 0.000 0.467 296 I N 1.027 121.519 120.570 -0.129 0.000 2.194 296 I HA -0.284 3.886 4.170 0.000 0.000 0.246 296 I C 2.440 178.576 176.117 0.032 0.000 1.093 296 I CA 1.381 62.733 61.300 0.086 0.000 1.355 296 I CB -0.621 37.453 38.000 0.124 0.000 1.046 296 I HN 0.126 nan 8.210 nan 0.000 0.413 297 T N -0.265 114.283 114.554 -0.010 0.000 2.977 297 T HA -0.193 4.157 4.350 0.000 0.000 0.271 297 T C 1.715 176.394 174.700 -0.034 0.000 1.105 297 T CA 1.255 63.354 62.100 -0.003 0.000 1.116 297 T CB -0.183 68.691 68.868 0.011 0.000 0.878 297 T HN 0.466 nan 8.240 nan 0.000 0.509 298 E N -0.196 119.961 120.200 -0.071 0.000 2.045 298 E HA -0.060 4.290 4.350 0.000 0.000 0.190 298 E C 1.904 178.459 176.600 -0.075 0.000 0.968 298 E CA 0.223 56.571 56.400 -0.086 0.000 0.813 298 E CB -0.207 29.410 29.700 -0.139 0.000 0.780 298 E HN 0.486 nan 8.360 nan 0.000 0.455 299 Y N 1.424 121.607 120.300 -0.196 0.000 2.219 299 Y HA -0.351 4.199 4.550 0.000 0.000 0.283 299 Y C 1.901 177.694 175.900 -0.178 0.000 1.191 299 Y CA 1.845 59.881 58.100 -0.106 0.000 1.199 299 Y CB -0.540 37.986 38.460 0.110 0.000 0.972 299 Y HN 0.183 nan 8.280 nan 0.000 0.527 300 A N 0.394 123.088 122.820 -0.212 0.000 1.873 300 A HA -0.311 4.009 4.320 0.000 0.000 0.218 300 A C 2.142 179.306 177.584 -0.700 0.000 1.193 300 A CA 2.423 54.026 52.037 -0.723 0.000 0.629 300 A CB -0.737 17.803 19.000 -0.766 0.000 0.826 300 A HN 0.432 nan 8.150 nan 0.000 0.447 301 K N 0.199 120.429 120.400 -0.283 0.000 2.160 301 K HA -0.118 4.202 4.320 0.000 0.000 0.206 301 K C 2.281 178.825 176.600 -0.094 0.000 1.047 301 K CA 1.397 57.649 56.287 -0.058 0.000 0.930 301 K CB -0.564 31.934 32.500 -0.003 0.000 0.720 301 K HN 0.516 nan 8.250 nan 0.000 0.450 302 S N 0.182 115.737 115.700 -0.242 0.000 2.419 302 S HA -0.026 4.444 4.470 0.000 0.000 0.233 302 S C 0.667 175.126 174.600 -0.235 0.000 1.016 302 S CA 0.194 58.224 58.200 -0.283 0.000 0.974 302 S CB -0.261 62.641 63.200 -0.496 0.000 0.786 302 S HN 0.206 nan 8.310 nan 0.000 0.492 303 I N 3.066 123.468 120.570 -0.280 0.000 2.587 303 I HA 0.162 4.332 4.170 0.000 0.000 0.284 303 I C -2.240 173.935 176.117 0.095 0.000 1.134 303 I CA -2.068 59.163 61.300 -0.115 0.000 1.410 303 I CB 0.277 38.182 38.000 -0.158 0.000 1.392 303 I HN 0.092 nan 8.210 nan 0.000 0.545 304 P HA -0.180 nan 4.420 nan 0.000 0.255 304 P C 0.886 178.264 177.300 0.130 0.000 1.123 304 P CA 0.951 64.125 63.100 0.123 0.000 0.766 304 P CB 0.107 31.871 31.700 0.106 0.000 0.705 305 G N 3.342 112.207 108.800 0.108 0.000 2.380 305 G HA2 -0.331 3.629 3.960 0.000 0.000 0.298 305 G HA3 -0.331 3.629 3.960 0.000 0.000 0.298 305 G C 0.636 175.594 174.900 0.096 0.000 0.989 305 G CA 0.400 45.551 45.100 0.084 0.000 0.836 305 G HN 0.579 nan 8.290 nan 0.000 0.511 306 F N 0.331 120.290 119.950 0.014 0.000 2.451 306 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 306 F C 2.269 178.077 175.800 0.014 0.000 1.101 306 F CA 1.853 59.861 58.000 0.013 0.000 1.436 306 F CB 0.192 39.194 39.000 0.003 0.000 1.074 306 F HN 0.359 nan 8.300 nan 0.000 0.553 307 V N -2.585 117.365 119.914 0.060 0.000 3.354 307 V HA 0.053 4.173 4.120 0.000 0.000 0.258 307 V C 1.310 177.371 176.094 -0.056 0.000 1.159 307 V CA 1.378 63.677 62.300 -0.000 0.000 1.125 307 V CB -1.070 30.805 31.823 0.088 0.000 0.774 307 V HN 0.333 nan 8.190 nan 0.000 0.464 308 N N 1.194 119.867 118.700 -0.045 0.000 2.521 308 N HA 0.196 4.936 4.740 0.000 0.000 0.188 308 N C 0.242 175.709 175.510 -0.072 0.000 1.146 308 N CA 0.160 53.186 53.050 -0.040 0.000 0.893 308 N CB -0.116 38.362 38.487 -0.015 0.000 0.975 308 N HN 0.524 nan 8.380 nan 0.000 0.451 309 L N 0.257 121.398 121.223 -0.137 0.000 2.399 309 L HA 0.269 4.609 4.340 0.000 0.000 0.266 309 L C 0.265 177.058 176.870 -0.128 0.000 1.114 309 L CA -0.976 53.776 54.840 -0.148 0.000 0.804 309 L CB 0.366 42.283 42.059 -0.236 0.000 1.146 309 L HN -0.073 nan 8.230 nan 0.000 0.451 310 D N 0.772 121.117 120.400 -0.092 0.000 2.493 310 D HA 0.052 4.692 4.640 0.000 0.000 0.240 310 D C 0.772 177.025 176.300 -0.079 0.000 1.142 310 D CA -0.163 53.797 54.000 -0.067 0.000 0.872 310 D CB 1.030 41.802 40.800 -0.046 0.000 1.173 310 D HN 0.334 nan 8.370 nan 0.000 0.467 311 L N 3.394 124.583 121.223 -0.057 0.000 2.261 311 L HA -0.115 4.225 4.340 0.000 0.000 0.216 311 L C 1.660 178.516 176.870 -0.023 0.000 1.114 311 L CA 1.006 55.820 54.840 -0.044 0.000 0.777 311 L CB -0.874 41.175 42.059 -0.018 0.000 0.910 311 L HN 0.513 nan 8.230 nan 0.000 0.440 312 N N -0.071 118.617 118.700 -0.020 0.000 2.551 312 N HA -0.093 4.647 4.740 0.000 0.000 0.199 312 N C 0.366 175.873 175.510 -0.005 0.000 1.277 312 N CA 0.555 53.603 53.050 -0.004 0.000 0.870 312 N CB 0.136 38.620 38.487 -0.005 0.000 1.028 312 N HN 0.469 nan 8.380 nan 0.000 0.452 313 D N -0.641 119.745 120.400 -0.023 0.000 2.412 313 D HA 0.022 4.662 4.640 0.000 0.000 0.298 313 D C 1.637 177.923 176.300 -0.022 0.000 1.136 313 D CA 0.065 54.050 54.000 -0.026 0.000 0.988 313 D CB -0.046 40.718 40.800 -0.060 0.000 1.712 313 D HN 0.021 nan 8.370 nan 0.000 0.503 314 Q N 1.004 120.746 119.800 -0.097 0.000 2.133 314 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 314 Q C 2.171 178.234 176.000 0.105 0.000 0.991 314 Q CA 1.447 57.178 55.803 -0.120 0.000 0.867 314 Q CB 0.016 28.640 28.738 -0.190 0.000 0.911 314 Q HN 0.135 nan 8.270 nan 0.000 0.417 315 V N 0.689 120.651 119.914 0.081 0.000 2.223 315 V HA -0.290 3.830 4.120 0.000 0.000 0.244 315 V C 2.265 178.453 176.094 0.157 0.000 1.045 315 V CA 2.292 64.659 62.300 0.113 0.000 1.000 315 V CB -1.206 30.664 31.823 0.079 0.000 0.635 315 V HN 0.454 nan 8.190 nan 0.000 0.445 316 T N 1.184 115.835 114.554 0.161 0.000 2.493 316 T HA -0.327 4.023 4.350 0.000 0.000 0.256 316 T C 1.845 176.727 174.700 0.302 0.000 1.195 316 T CA 2.433 64.689 62.100 0.261 0.000 1.183 316 T CB -0.736 68.216 68.868 0.140 0.000 0.863 316 T HN 0.300 nan 8.240 nan 0.000 0.418 317 L N -0.085 121.262 121.223 0.207 0.000 2.082 317 L HA -0.246 4.094 4.340 0.000 0.000 0.223 317 L C 2.599 179.625 176.870 0.260 0.000 1.086 317 L CA 1.436 56.414 54.840 0.231 0.000 0.793 317 L CB -0.820 41.404 42.059 0.275 0.000 0.896 317 L HN 0.206 nan 8.230 nan 0.000 0.441 318 L N -0.531 120.846 121.223 0.256 0.000 2.044 318 L HA -0.152 4.188 4.340 0.000 0.000 0.205 318 L C 2.588 179.555 176.870 0.161 0.000 1.075 318 L CA 1.582 56.542 54.840 0.200 0.000 0.747 318 L CB -0.668 41.503 42.059 0.187 0.000 0.903 318 L HN 0.166 nan 8.230 nan 0.000 0.435 319 K N -1.331 119.163 120.400 0.158 0.000 2.113 319 K HA -0.244 4.076 4.320 0.000 0.000 0.208 319 K C 1.980 178.513 176.600 -0.113 0.000 1.047 319 K CA 1.910 58.216 56.287 0.032 0.000 0.928 319 K CB -0.110 32.405 32.500 0.025 0.000 0.716 319 K HN 0.250 nan 8.250 nan 0.000 0.446 320 Y N -0.952 119.397 120.300 0.080 0.000 2.396 320 Y HA 0.175 4.725 4.550 0.000 0.000 0.292 320 Y C 2.408 178.355 175.900 0.080 0.000 1.128 320 Y CA 0.760 58.892 58.100 0.052 0.000 1.194 320 Y CB -0.643 37.832 38.460 0.025 0.000 1.124 320 Y HN 0.118 nan 8.280 nan 0.000 0.543 321 G N 0.262 109.197 108.800 0.226 0.000 2.511 321 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 321 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 321 G C 1.813 176.794 174.900 0.136 0.000 1.218 321 G CA 1.881 47.071 45.100 0.150 0.000 0.788 321 G HN 0.177 nan 8.290 nan 0.000 0.560 322 V N 1.183 121.173 119.914 0.126 0.000 2.352 322 V HA -0.467 3.653 4.120 0.000 0.000 0.247 322 V C 2.509 178.624 176.094 0.036 0.000 1.073 322 V CA 3.019 65.362 62.300 0.071 0.000 1.104 322 V CB -1.147 30.707 31.823 0.052 0.000 0.847 322 V HN 0.626 nan 8.190 nan 0.000 0.472 323 H N -0.394 118.670 119.070 -0.009 0.000 2.319 323 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 323 H C 2.290 177.708 175.328 0.150 0.000 1.097 323 H CA 2.031 58.097 56.048 0.030 0.000 1.285 323 H CB -0.315 29.444 29.762 -0.004 0.000 1.368 323 H HN 0.605 nan 8.280 nan 0.000 0.495 324 E N -0.133 120.188 120.200 0.203 0.000 2.058 324 E HA -0.147 4.203 4.350 0.000 0.000 0.194 324 E C 1.910 178.553 176.600 0.072 0.000 0.997 324 E CA 1.253 57.719 56.400 0.110 0.000 0.801 324 E CB 0.003 29.712 29.700 0.014 0.000 0.746 324 E HN 0.350 nan 8.360 nan 0.000 0.450 325 I N 0.796 121.379 120.570 0.021 0.000 2.454 325 I HA -0.222 3.948 4.170 0.000 0.000 0.254 325 I C 2.171 178.266 176.117 -0.036 0.000 1.156 325 I CA 1.259 62.543 61.300 -0.027 0.000 1.433 325 I CB -1.055 36.927 38.000 -0.031 0.000 1.082 325 I HN 0.188 nan 8.210 nan 0.000 0.432 326 I N -0.506 120.031 120.570 -0.054 0.000 2.439 326 I HA -0.278 3.892 4.170 0.000 0.000 0.251 326 I C 2.313 178.264 176.117 -0.276 0.000 1.139 326 I CA 1.379 62.562 61.300 -0.195 0.000 1.438 326 I CB -0.313 37.482 38.000 -0.342 0.000 1.085 326 I HN 0.101 nan 8.210 nan 0.000 0.427 327 Y N 0.334 120.598 120.300 -0.059 0.000 2.448 327 Y HA -0.061 4.489 4.550 -0.000 0.000 0.289 327 Y C 2.720 178.626 175.900 0.010 0.000 1.114 327 Y CA 0.806 58.873 58.100 -0.055 0.000 1.235 327 Y CB -0.669 37.703 38.460 -0.146 0.000 1.045 327 Y HN 0.040 nan 8.280 nan 0.000 0.554 328 T N 0.109 114.743 114.554 0.134 0.000 2.788 328 T HA -0.173 4.177 4.350 0.000 0.000 0.268 328 T C 1.815 176.650 174.700 0.225 0.000 1.044 328 T CA 1.566 63.765 62.100 0.166 0.000 1.139 328 T CB -0.222 68.759 68.868 0.187 0.000 0.867 328 T HN 0.314 nan 8.240 nan 0.000 0.454 329 M N 0.185 119.845 119.600 0.100 0.000 2.287 329 M HA 0.192 4.672 4.480 0.000 0.000 0.266 329 M C 2.279 178.616 176.300 0.061 0.000 1.079 329 M CA 0.740 56.080 55.300 0.067 0.000 1.146 329 M CB -0.509 32.067 32.600 -0.041 0.000 1.374 329 M HN 0.143 nan 8.290 nan 0.000 0.435 330 L N 1.416 122.649 121.223 0.015 0.000 2.127 330 L HA -0.104 4.236 4.340 0.000 0.000 0.211 330 L C 2.551 179.452 176.870 0.051 0.000 1.089 330 L CA 1.858 56.690 54.840 -0.013 0.000 0.757 330 L CB -0.580 41.424 42.059 -0.092 0.000 0.899 330 L HN 0.224 nan 8.230 nan 0.000 0.434 331 A N -1.528 121.373 122.820 0.134 0.000 2.024 331 A HA -0.173 4.147 4.320 0.000 0.000 0.220 331 A C 2.309 179.989 177.584 0.159 0.000 1.164 331 A CA 1.958 54.101 52.037 0.176 0.000 0.643 331 A CB -0.684 18.497 19.000 0.301 0.000 0.806 331 A HN 0.553 nan 8.150 nan 0.000 0.451 332 S N -0.721 115.070 115.700 0.151 0.000 2.528 332 S HA 0.211 4.681 4.470 0.000 0.000 0.219 332 S C 1.267 175.935 174.600 0.114 0.000 0.985 332 S CA 0.228 58.504 58.200 0.126 0.000 0.914 332 S CB -0.070 63.206 63.200 0.125 0.000 0.776 332 S HN 0.518 nan 8.310 nan 0.000 0.526 333 L N 0.357 121.641 121.223 0.102 0.000 2.592 333 L HA 0.285 4.625 4.340 0.000 0.000 0.227 333 L C 0.510 177.475 176.870 0.158 0.000 1.127 333 L CA 0.296 55.202 54.840 0.111 0.000 0.884 333 L CB -0.229 41.868 42.059 0.064 0.000 1.065 333 L HN 0.301 nan 8.230 nan 0.000 0.457 334 M N -0.374 119.322 119.600 0.161 0.000 2.826 334 M HA 0.446 4.926 4.480 0.000 0.000 0.288 334 M C -0.726 175.740 176.300 0.277 0.000 1.141 334 M CA -0.661 54.786 55.300 0.245 0.000 0.816 334 M CB 1.635 34.352 32.600 0.195 0.000 1.704 334 M HN -0.012 nan 8.290 nan 0.000 0.497 335 N N -1.212 117.697 118.700 0.348 0.000 3.265 335 N HA 0.149 4.889 4.740 0.000 0.000 0.235 335 N C -1.108 174.559 175.510 0.261 0.000 1.343 335 N CA -0.742 52.465 53.050 0.262 0.000 0.904 335 N CB 0.868 39.490 38.487 0.226 0.000 1.492 335 N HN 0.575 nan 8.380 nan 0.000 0.504 336 K N -0.421 120.072 120.400 0.155 0.000 2.374 336 K HA -0.160 4.160 4.320 0.000 0.000 0.202 336 K C -0.181 176.407 176.600 -0.021 0.000 1.044 336 K CA 1.738 58.064 56.287 0.066 0.000 0.933 336 K CB -0.173 32.350 32.500 0.039 0.000 0.745 336 K HN 0.489 nan 8.250 nan 0.000 0.474 337 D N -0.815 119.639 120.400 0.090 0.000 2.398 337 D HA 0.119 4.759 4.640 0.000 0.000 0.210 337 D C 0.975 177.397 176.300 0.203 0.000 1.094 337 D CA 0.460 54.529 54.000 0.115 0.000 0.839 337 D CB 1.221 42.122 40.800 0.169 0.000 0.963 337 D HN 0.333 nan 8.370 nan 0.000 0.506 338 G N -0.140 108.782 108.800 0.204 0.000 2.512 338 G HA2 0.338 4.298 3.960 0.000 0.000 0.181 338 G HA3 0.338 4.298 3.960 0.000 0.000 0.181 338 G C -1.879 173.028 174.900 0.010 0.000 1.173 338 G CA 0.041 45.068 45.100 -0.121 0.000 0.988 338 G HN 0.192 nan 8.290 nan 0.000 0.485 339 V N 0.055 119.546 119.914 -0.704 0.000 2.915 339 V HA 0.519 4.639 4.120 0.000 0.000 0.282 339 V C -1.100 174.873 176.094 -0.202 0.000 1.445 339 V CA -0.681 61.515 62.300 -0.174 0.000 0.953 339 V CB 1.304 33.112 31.823 -0.025 0.000 1.140 339 V HN 0.899 nan 8.190 nan 0.000 0.440 340 L N 6.246 127.568 121.223 0.165 0.000 2.461 340 L HA 0.454 4.794 4.340 0.000 0.000 0.272 340 L C -0.352 176.577 176.870 0.099 0.000 1.197 340 L CA 0.468 55.452 54.840 0.239 0.000 0.836 340 L CB 0.858 43.065 42.059 0.246 0.000 1.105 340 L HN 0.545 nan 8.230 nan 0.000 0.477 341 I N 1.208 121.844 120.570 0.109 0.000 2.730 341 I HA 0.275 4.445 4.170 0.000 0.000 0.298 341 I C -0.070 176.079 176.117 0.052 0.000 1.089 341 I CA -0.399 60.934 61.300 0.054 0.000 1.041 341 I CB 1.991 40.018 38.000 0.046 0.000 1.235 341 I HN 0.577 nan 8.210 nan 0.000 0.423 342 S N 4.025 119.732 115.700 0.012 0.000 3.391 342 S HA -0.168 4.302 4.470 0.000 0.000 0.458 342 S C 0.523 175.134 174.600 0.019 0.000 0.812 342 S CA 1.077 59.281 58.200 0.006 0.000 1.366 342 S CB -0.971 62.240 63.200 0.018 0.000 0.943 342 S HN 0.876 nan 8.310 nan 0.000 0.680 343 E N 0.649 120.852 120.200 0.006 0.000 2.722 343 E HA -0.206 4.144 4.350 0.000 0.000 0.265 343 E C 1.221 177.848 176.600 0.045 0.000 1.081 343 E CA 2.141 58.550 56.400 0.016 0.000 0.781 343 E CB -1.668 28.038 29.700 0.011 0.000 1.372 343 E HN 2.172 nan 8.360 nan 0.000 0.423 344 G N -0.498 108.340 108.800 0.062 0.000 2.205 344 G HA2 -0.422 3.538 3.960 0.000 0.000 0.269 344 G HA3 -0.422 3.538 3.960 0.000 0.000 0.269 344 G C 0.606 175.575 174.900 0.115 0.000 0.977 344 G CA 0.669 45.831 45.100 0.103 0.000 0.652 344 G HN 0.340 nan 8.290 nan 0.000 0.539 345 Q N 0.411 120.265 119.800 0.090 0.000 2.362 345 Q HA 0.364 4.704 4.340 0.000 0.000 0.215 345 Q C 1.098 177.184 176.000 0.143 0.000 0.944 345 Q CA 1.026 56.887 55.803 0.096 0.000 0.964 345 Q CB -0.064 28.709 28.738 0.059 0.000 0.998 345 Q HN 1.018 nan 8.270 nan 0.000 0.488 346 G N -0.175 108.737 108.800 0.186 0.000 2.608 346 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 346 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 346 G C -2.075 173.028 174.900 0.338 0.000 1.425 346 G CA -0.701 44.560 45.100 0.267 0.000 0.787 346 G HN 0.087 nan 8.290 nan 0.000 0.484 347 F N 0.931 120.978 119.950 0.162 0.000 3.164 347 F HA 0.584 5.111 4.527 -0.000 0.000 0.375 347 F C -0.270 175.623 175.800 0.155 0.000 1.257 347 F CA -0.792 57.289 58.000 0.136 0.000 1.171 347 F CB 1.524 40.587 39.000 0.105 0.000 1.588 347 F HN 0.519 nan 8.300 nan 0.000 0.604 348 M N 4.944 124.431 119.600 -0.188 0.000 2.228 348 M HA 0.273 4.753 4.480 0.000 0.000 0.351 348 M C 0.553 176.676 176.300 -0.295 0.000 1.233 348 M CA 0.175 55.440 55.300 -0.059 0.000 1.129 348 M CB 0.871 33.511 32.600 0.068 0.000 1.604 348 M HN 0.728 nan 8.290 nan 0.000 0.457 349 T N 1.238 115.793 114.554 0.001 0.000 2.813 349 T HA 0.210 4.560 4.350 0.000 0.000 0.297 349 T C 0.836 175.531 174.700 -0.009 0.000 1.036 349 T CA -0.532 61.571 62.100 0.006 0.000 1.044 349 T CB 0.789 69.764 68.868 0.178 0.000 0.993 349 T HN 0.881 nan 8.240 nan 0.000 0.535 350 R N -0.088 120.333 120.500 -0.131 0.000 2.236 350 R HA -0.016 4.324 4.340 0.000 0.000 0.208 350 R C 2.026 178.220 176.300 -0.177 0.000 1.036 350 R CA 0.614 56.464 56.100 -0.417 0.000 1.001 350 R CB -0.037 29.829 30.300 -0.722 0.000 0.896 350 R HN 0.828 nan 8.270 nan 0.000 0.464 351 E N 0.344 120.533 120.200 -0.019 0.000 2.035 351 E HA -0.154 4.196 4.350 0.000 0.000 0.191 351 E C 1.547 178.227 176.600 0.133 0.000 0.966 351 E CA 0.676 57.108 56.400 0.053 0.000 0.823 351 E CB -0.562 29.191 29.700 0.088 0.000 0.791 351 E HN 0.215 nan 8.360 nan 0.000 0.459 352 F N 2.224 122.197 119.950 0.037 0.000 2.106 352 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 352 F C 2.132 177.964 175.800 0.055 0.000 1.082 352 F CA 1.695 59.724 58.000 0.048 0.000 1.244 352 F CB -0.605 38.420 39.000 0.041 0.000 0.997 352 F HN 0.065 nan 8.300 nan 0.000 0.486 353 L N -0.267 120.884 121.223 -0.119 0.000 2.217 353 L HA -0.157 4.183 4.340 0.000 0.000 0.211 353 L C 2.543 179.375 176.870 -0.062 0.000 1.107 353 L CA 1.345 56.076 54.840 -0.183 0.000 0.783 353 L CB -0.695 41.385 42.059 0.034 0.000 0.919 353 L HN 0.101 nan 8.230 nan 0.000 0.442 354 K N 0.332 120.731 120.400 -0.003 0.000 2.155 354 K HA -0.118 4.202 4.320 0.000 0.000 0.203 354 K C 2.076 178.684 176.600 0.014 0.000 1.052 354 K CA 1.381 57.684 56.287 0.026 0.000 0.948 354 K CB 0.077 32.593 32.500 0.026 0.000 0.728 354 K HN 0.339 nan 8.250 nan 0.000 0.448 355 S N 0.500 116.199 115.700 -0.002 0.000 2.660 355 S HA 0.086 4.556 4.470 0.000 0.000 0.223 355 S C 0.747 175.335 174.600 -0.019 0.000 0.963 355 S CA -0.229 57.980 58.200 0.015 0.000 0.932 355 S CB -0.395 62.850 63.200 0.074 0.000 0.775 355 S HN 0.122 nan 8.310 nan 0.000 0.531 356 L N 1.838 123.026 121.223 -0.059 0.000 2.436 356 L HA 0.338 4.678 4.340 0.000 0.000 0.265 356 L C 1.286 178.198 176.870 0.070 0.000 1.168 356 L CA -0.877 53.944 54.840 -0.031 0.000 0.815 356 L CB 0.360 42.380 42.059 -0.066 0.000 1.109 356 L HN 0.264 nan 8.230 nan 0.000 0.462 357 R N 0.926 121.505 120.500 0.131 0.000 2.591 357 R HA -0.236 4.104 4.340 0.000 0.000 0.286 357 R C 1.045 177.348 176.300 0.005 0.000 0.975 357 R CA 0.423 56.601 56.100 0.130 0.000 1.089 357 R CB 0.368 30.852 30.300 0.307 0.000 0.921 357 R HN 0.513 nan 8.270 nan 0.000 0.437 358 K N 1.066 121.417 120.400 -0.082 0.000 2.015 358 K HA -0.167 4.153 4.320 0.000 0.000 0.220 358 K C -0.856 175.589 176.600 -0.259 0.000 1.055 358 K CA 2.462 58.658 56.287 -0.151 0.000 0.951 358 K CB -0.805 31.602 32.500 -0.155 0.000 0.725 358 K HN 0.614 nan 8.250 nan 0.000 0.449 359 P HA 0.152 nan 4.420 nan 0.000 0.263 359 P C -0.099 176.826 177.300 -0.625 0.000 1.448 359 P CA 0.512 63.249 63.100 -0.606 0.000 0.983 359 P CB 0.332 31.585 31.700 -0.746 0.000 1.481 360 F N -0.172 119.730 119.950 -0.081 0.000 2.549 360 F HA 0.329 4.856 4.527 0.000 0.000 0.275 360 F C 2.391 178.200 175.800 0.015 0.000 0.990 360 F CA 0.348 58.312 58.000 -0.061 0.000 1.274 360 F CB -1.379 37.567 39.000 -0.089 0.000 1.064 360 F HN -0.121 nan 8.300 nan 0.000 0.715 361 G N 0.710 109.612 108.800 0.169 0.000 2.894 361 G HA2 -0.011 3.949 3.960 0.000 0.000 0.203 361 G HA3 -0.011 3.949 3.960 0.000 0.000 0.203 361 G C -0.482 174.478 174.900 0.101 0.000 1.173 361 G CA 0.891 46.048 45.100 0.096 0.000 0.854 361 G HN 0.415 nan 8.290 nan 0.000 0.510 362 D N -2.207 118.280 120.400 0.145 0.000 3.449 362 D HA 0.055 4.695 4.640 0.000 0.000 0.262 362 D C -0.124 176.304 176.300 0.213 0.000 1.343 362 D CA -0.822 53.261 54.000 0.137 0.000 0.787 362 D CB -0.694 40.153 40.800 0.079 0.000 1.412 362 D HN 0.107 nan 8.370 nan 0.000 0.652 363 F N 0.769 120.769 119.950 0.083 0.000 2.577 363 F HA 0.296 4.823 4.527 0.000 0.000 0.282 363 F C 1.331 177.191 175.800 0.101 0.000 0.957 363 F CA 0.274 58.323 58.000 0.081 0.000 1.168 363 F CB 0.173 39.231 39.000 0.096 0.000 0.958 363 F HN -0.092 nan 8.300 nan 0.000 0.702 364 M N 0.655 120.183 119.600 -0.121 0.000 2.288 364 M HA -0.038 4.442 4.480 0.000 0.000 0.266 364 M C 1.776 178.078 176.300 0.004 0.000 1.072 364 M CA 0.913 56.069 55.300 -0.239 0.000 1.132 364 M CB -1.036 31.521 32.600 -0.071 0.000 1.386 364 M HN 0.121 nan 8.290 nan 0.000 0.432 365 E N 0.701 121.030 120.200 0.216 0.000 2.113 365 E HA -0.218 4.132 4.350 0.000 0.000 0.210 365 E C -0.485 176.231 176.600 0.193 0.000 1.040 365 E CA 1.972 58.543 56.400 0.286 0.000 0.847 365 E CB -2.076 27.716 29.700 0.153 0.000 0.755 365 E HN 0.392 nan 8.360 nan 0.000 0.459 366 P HA -0.150 nan 4.420 nan 0.000 0.217 366 P C 1.081 178.411 177.300 0.050 0.000 1.150 366 P CA 1.445 64.566 63.100 0.036 0.000 0.832 366 P CB -0.019 31.657 31.700 -0.040 0.000 0.787 367 K N -0.658 119.704 120.400 -0.064 0.000 2.097 367 K HA -0.102 4.218 4.320 0.000 0.000 0.206 367 K C 2.188 178.811 176.600 0.039 0.000 1.049 367 K CA 1.157 57.413 56.287 -0.052 0.000 0.933 367 K CB -1.288 31.064 32.500 -0.245 0.000 0.717 367 K HN 0.216 nan 8.250 nan 0.000 0.442 368 F N 2.130 122.129 119.950 0.083 0.000 2.060 368 F HA -0.086 4.441 4.527 0.000 0.000 0.295 368 F C 2.471 178.321 175.800 0.084 0.000 1.120 368 F CA 1.193 59.239 58.000 0.076 0.000 1.205 368 F CB -0.742 38.285 39.000 0.045 0.000 0.986 368 F HN 0.095 nan 8.300 nan 0.000 0.470 369 E N -0.193 120.180 120.200 0.287 0.000 2.086 369 E HA -0.312 4.038 4.350 0.000 0.000 0.205 369 E C 1.925 178.638 176.600 0.188 0.000 1.027 369 E CA 1.949 58.460 56.400 0.186 0.000 0.830 369 E CB -0.683 29.103 29.700 0.144 0.000 0.751 369 E HN 0.322 nan 8.360 nan 0.000 0.456 370 F N 1.272 121.250 119.950 0.047 0.000 1.995 370 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 370 F C 2.213 178.058 175.800 0.074 0.000 1.256 370 F CA 1.583 59.597 58.000 0.024 0.000 1.191 370 F CB -1.158 37.816 39.000 -0.043 0.000 0.950 370 F HN 0.062 nan 8.300 nan 0.000 0.517 371 A N 0.612 123.289 122.820 -0.238 0.000 2.262 371 A HA -0.417 3.903 4.320 0.000 0.000 0.280 371 A C 2.217 179.693 177.584 -0.178 0.000 3.215 371 A CA 3.796 55.697 52.037 -0.228 0.000 1.023 371 A CB -1.892 17.141 19.000 0.054 0.000 0.585 371 A HN 0.745 nan 8.150 nan 0.000 0.462 372 V N -0.209 119.694 119.914 -0.018 0.000 2.311 372 V HA -0.519 3.601 4.120 0.000 0.000 0.249 372 V C 2.379 178.436 176.094 -0.061 0.000 1.042 372 V CA 3.606 65.904 62.300 -0.005 0.000 1.105 372 V CB -1.312 30.528 31.823 0.028 0.000 0.783 372 V HN 0.786 nan 8.190 nan 0.000 0.486 373 K N -1.152 119.198 120.400 -0.083 0.000 2.013 373 K HA -0.294 4.026 4.320 0.000 0.000 0.225 373 K C 1.939 178.480 176.600 -0.098 0.000 1.056 373 K CA 2.484 58.722 56.287 -0.082 0.000 0.971 373 K CB -0.611 31.847 32.500 -0.069 0.000 0.731 373 K HN 0.381 nan 8.250 nan 0.000 0.450 374 F N 2.791 122.491 119.950 -0.417 0.000 2.027 374 F HA -0.306 4.221 4.527 0.000 0.000 0.297 374 F C 2.039 177.698 175.800 -0.235 0.000 1.129 374 F CA 1.742 59.512 58.000 -0.383 0.000 1.195 374 F CB -0.641 37.977 39.000 -0.638 0.000 0.960 374 F HN 0.133 nan 8.300 nan 0.000 0.485 375 N N 0.581 119.226 118.700 -0.091 0.000 2.132 375 N HA -0.238 4.502 4.740 0.000 0.000 0.191 375 N C 1.876 177.293 175.510 -0.156 0.000 1.015 375 N CA 1.534 54.514 53.050 -0.116 0.000 0.864 375 N CB -0.854 37.617 38.487 -0.026 0.000 1.006 375 N HN 0.410 nan 8.380 nan 0.000 0.430 376 A N 1.040 123.778 122.820 -0.136 0.000 2.186 376 A HA -0.052 4.268 4.320 0.000 0.000 0.219 376 A C 2.003 179.480 177.584 -0.178 0.000 1.159 376 A CA 0.672 52.633 52.037 -0.127 0.000 0.680 376 A CB -0.591 18.353 19.000 -0.093 0.000 0.787 376 A HN 0.276 nan 8.150 nan 0.000 0.467 377 L N -0.830 120.240 121.223 -0.254 0.000 2.627 377 L HA 0.063 4.403 4.340 0.000 0.000 0.233 377 L C 0.518 177.188 176.870 -0.332 0.000 1.144 377 L CA 0.015 54.674 54.840 -0.302 0.000 0.892 377 L CB -0.680 41.147 42.059 -0.386 0.000 1.039 377 L HN 0.387 nan 8.230 nan 0.000 0.442 378 E N 0.887 120.933 120.200 -0.258 0.000 2.282 378 E HA -0.236 4.114 4.350 0.000 0.000 0.228 378 E C 0.021 176.489 176.600 -0.220 0.000 1.314 378 E CA 0.118 56.390 56.400 -0.214 0.000 0.716 378 E CB -0.505 29.078 29.700 -0.194 0.000 1.167 378 E HN 0.215 nan 8.360 nan 0.000 0.372 379 L N 1.237 122.320 121.223 -0.234 0.000 2.467 379 L HA 0.036 4.376 4.340 0.000 0.000 0.270 379 L C 0.759 177.589 176.870 -0.067 0.000 1.205 379 L CA 0.718 55.478 54.840 -0.133 0.000 0.828 379 L CB 0.459 42.371 42.059 -0.245 0.000 1.101 379 L HN 0.117 nan 8.230 nan 0.000 0.479 380 D N -1.118 119.272 120.400 -0.016 0.000 2.340 380 D HA 0.250 4.890 4.640 0.000 0.000 0.240 380 D C 0.297 176.551 176.300 -0.076 0.000 1.001 380 D CA -0.658 53.325 54.000 -0.029 0.000 0.888 380 D CB 0.494 41.282 40.800 -0.020 0.000 1.310 380 D HN 0.442 nan 8.370 nan 0.000 0.474 381 D N -0.174 120.181 120.400 -0.075 0.000 2.239 381 D HA -0.245 4.395 4.640 0.000 0.000 0.202 381 D C 1.673 177.792 176.300 -0.302 0.000 0.993 381 D CA 2.134 55.974 54.000 -0.267 0.000 0.874 381 D CB -0.099 40.641 40.800 -0.100 0.000 0.922 381 D HN 0.451 nan 8.370 nan 0.000 0.464 382 S N 0.034 115.652 115.700 -0.137 0.000 2.406 382 S HA -0.142 4.328 4.470 0.000 0.000 0.228 382 S C 1.402 175.932 174.600 -0.117 0.000 1.020 382 S CA 0.868 58.960 58.200 -0.179 0.000 0.965 382 S CB -0.050 62.861 63.200 -0.482 0.000 0.798 382 S HN 0.067 nan 8.310 nan 0.000 0.488 383 D N 2.050 122.380 120.400 -0.116 0.000 2.085 383 D HA 0.089 4.729 4.640 0.000 0.000 0.199 383 D C 1.852 178.150 176.300 -0.003 0.000 0.981 383 D CA 0.784 54.751 54.000 -0.056 0.000 0.834 383 D CB -0.578 40.199 40.800 -0.039 0.000 0.992 383 D HN 0.270 nan 8.370 nan 0.000 0.457 384 L N 1.087 122.273 121.223 -0.061 0.000 2.127 384 L HA -0.142 4.198 4.340 0.000 0.000 0.211 384 L C 2.338 179.180 176.870 -0.047 0.000 1.089 384 L CA 1.333 56.184 54.840 0.017 0.000 0.757 384 L CB -0.838 41.197 42.059 -0.041 0.000 0.899 384 L HN -0.050 nan 8.230 nan 0.000 0.434 385 A N 0.472 123.131 122.820 -0.270 0.000 1.842 385 A HA -0.236 4.084 4.320 0.000 0.000 0.217 385 A C 2.287 179.991 177.584 0.199 0.000 1.206 385 A CA 2.255 54.251 52.037 -0.069 0.000 0.630 385 A CB -0.972 18.071 19.000 0.071 0.000 0.839 385 A HN 0.369 nan 8.150 nan 0.000 0.447 386 I N -1.732 118.957 120.570 0.198 0.000 2.248 386 I HA -0.265 3.905 4.170 0.000 0.000 0.248 386 I C 2.378 178.664 176.117 0.282 0.000 1.107 386 I CA 1.692 63.134 61.300 0.237 0.000 1.373 386 I CB -0.474 37.638 38.000 0.187 0.000 1.055 386 I HN 0.420 nan 8.210 nan 0.000 0.418 387 F N 1.847 121.859 119.950 0.105 0.000 2.171 387 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 387 F C 2.209 178.091 175.800 0.136 0.000 1.090 387 F CA 1.330 59.403 58.000 0.122 0.000 1.293 387 F CB -0.367 38.706 39.000 0.122 0.000 1.013 387 F HN -0.079 nan 8.300 nan 0.000 0.486 388 I N -0.082 120.493 120.570 0.008 0.000 2.202 388 I HA -0.268 3.902 4.170 0.000 0.000 0.242 388 I C 2.715 178.867 176.117 0.058 0.000 1.091 388 I CA 1.098 62.344 61.300 -0.091 0.000 1.368 388 I CB -1.083 36.840 38.000 -0.128 0.000 1.058 388 I HN 0.161 nan 8.210 nan 0.000 0.410 389 A N 0.860 123.835 122.820 0.259 0.000 1.859 389 A HA -0.218 4.102 4.320 0.000 0.000 0.217 389 A C 2.418 180.087 177.584 0.141 0.000 1.198 389 A CA 2.335 54.536 52.037 0.274 0.000 0.629 389 A CB -1.253 17.906 19.000 0.264 0.000 0.830 389 A HN 0.239 nan 8.150 nan 0.000 0.446 390 V N 0.284 120.271 119.914 0.122 0.000 2.453 390 V HA -0.321 3.799 4.120 0.000 0.000 0.252 390 V C 2.365 178.484 176.094 0.042 0.000 1.068 390 V CA 2.106 64.468 62.300 0.105 0.000 1.070 390 V CB -0.818 31.097 31.823 0.154 0.000 0.664 390 V HN 0.554 nan 8.190 nan 0.000 0.461 391 I N -0.727 119.813 120.570 -0.051 0.000 2.141 391 I HA -0.207 3.963 4.170 0.000 0.000 0.236 391 I C 2.330 178.468 176.117 0.034 0.000 1.071 391 I CA 1.673 62.933 61.300 -0.066 0.000 1.345 391 I CB -0.404 37.487 38.000 -0.181 0.000 1.066 391 I HN 0.189 nan 8.210 nan 0.000 0.406 392 I N 1.009 121.618 120.570 0.066 0.000 2.151 392 I HA -0.339 3.831 4.170 0.000 0.000 0.236 392 I C 1.302 177.529 176.117 0.183 0.000 1.000 392 I CA 1.438 62.818 61.300 0.134 0.000 1.285 392 I CB -0.493 37.577 38.000 0.117 0.000 0.994 392 I HN 0.227 nan 8.210 nan 0.000 0.396 393 L N 1.701 123.037 121.223 0.189 0.000 2.697 393 L HA 0.006 4.346 4.340 0.000 0.000 0.239 393 L C 1.842 178.779 176.870 0.112 0.000 1.430 393 L CA 0.718 55.665 54.840 0.178 0.000 1.193 393 L CB -1.086 41.081 42.059 0.180 0.000 1.516 393 L HN 0.217 nan 8.230 nan 0.000 0.439 394 S N 0.798 116.555 115.700 0.095 0.000 2.507 394 S HA -0.048 4.422 4.470 0.000 0.000 0.235 394 S C 1.942 176.567 174.600 0.043 0.000 0.988 394 S CA 0.862 59.098 58.200 0.061 0.000 0.944 394 S CB -0.042 63.188 63.200 0.050 0.000 0.762 394 S HN 0.830 nan 8.310 nan 0.000 0.526 395 G N 1.794 110.619 108.800 0.041 0.000 2.317 395 G HA2 -0.396 3.564 3.960 0.000 0.000 0.265 395 G HA3 -0.396 3.564 3.960 0.000 0.000 0.265 395 G C 0.404 175.301 174.900 -0.005 0.000 0.983 395 G CA 1.320 46.432 45.100 0.020 0.000 0.641 395 G HN 0.814 nan 8.290 nan 0.000 0.556 396 D N -0.814 119.578 120.400 -0.013 0.000 2.501 396 D HA 0.284 4.924 4.640 0.000 0.000 0.226 396 D C 0.902 177.152 176.300 -0.084 0.000 1.198 396 D CA -0.647 53.332 54.000 -0.036 0.000 0.830 396 D CB 0.267 41.056 40.800 -0.018 0.000 1.014 396 D HN 0.175 nan 8.370 nan 0.000 0.496 397 R N 2.179 122.611 120.500 -0.113 0.000 2.491 397 R HA 0.298 4.638 4.340 0.000 0.000 0.283 397 R C -2.094 174.027 176.300 -0.299 0.000 1.072 397 R CA -2.098 53.847 56.100 -0.257 0.000 1.048 397 R CB -0.414 29.747 30.300 -0.231 0.000 0.983 397 R HN 0.274 nan 8.270 nan 0.000 0.450 398 P HA 0.016 nan 4.420 nan 0.000 0.270 398 P C 0.229 177.384 177.300 -0.241 0.000 1.223 398 P CA 0.045 62.972 63.100 -0.288 0.000 0.785 398 P CB 0.478 32.011 31.700 -0.279 0.000 0.923 399 G N 0.603 109.330 108.800 -0.120 0.000 2.273 399 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 399 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 399 G C -0.120 174.746 174.900 -0.057 0.000 1.047 399 G CA -0.089 44.971 45.100 -0.066 0.000 0.869 399 G HN 0.447 nan 8.290 nan 0.000 0.502 400 L N -1.052 120.132 121.223 -0.066 0.000 2.379 400 L HA 0.528 4.868 4.340 0.000 0.000 0.269 400 L C 1.789 178.639 176.870 -0.033 0.000 1.084 400 L CA -0.960 53.851 54.840 -0.048 0.000 0.802 400 L CB 1.216 43.243 42.059 -0.053 0.000 1.175 400 L HN 0.098 nan 8.230 nan 0.000 0.448 401 L N 1.194 122.400 121.223 -0.028 0.000 2.356 401 L HA 0.136 4.476 4.340 0.000 0.000 0.193 401 L C 0.642 177.499 176.870 -0.022 0.000 1.087 401 L CA 0.469 55.295 54.840 -0.023 0.000 0.817 401 L CB 0.079 42.125 42.059 -0.021 0.000 1.035 401 L HN 0.633 nan 8.230 nan 0.000 0.482 402 N N -0.287 118.398 118.700 -0.026 0.000 2.818 402 N HA 0.113 4.853 4.740 0.000 0.000 0.301 402 N C 0.756 176.253 175.510 -0.021 0.000 1.821 402 N CA -0.090 52.947 53.050 -0.022 0.000 0.930 402 N CB 0.403 38.876 38.487 -0.023 0.000 1.263 402 N HN -0.121 nan 8.380 nan 0.000 0.487 403 V N 0.582 120.486 119.914 -0.018 0.000 2.311 403 V HA -0.395 3.725 4.120 0.000 0.000 0.256 403 V C 2.461 178.553 176.094 -0.003 0.000 1.077 403 V CA 2.105 64.398 62.300 -0.011 0.000 1.067 403 V CB -0.734 31.083 31.823 -0.010 0.000 0.659 403 V HN 0.505 nan 8.190 nan 0.000 0.451 404 K N 1.420 121.818 120.400 -0.002 0.000 2.023 404 K HA -0.231 4.089 4.320 0.000 0.000 0.227 404 K C 0.169 176.773 176.600 0.007 0.000 1.054 404 K CA 2.941 59.230 56.287 0.003 0.000 0.977 404 K CB -1.881 30.620 32.500 0.001 0.000 0.733 404 K HN 0.461 nan 8.250 nan 0.000 0.451 405 P HA -0.209 nan 4.420 nan 0.000 0.215 405 P C 1.614 178.924 177.300 0.016 0.000 1.163 405 P CA 2.185 65.288 63.100 0.004 0.000 0.894 405 P CB -0.225 31.469 31.700 -0.011 0.000 0.791 406 I N 0.263 120.839 120.570 0.009 0.000 2.068 406 I HA -0.287 3.883 4.170 0.000 0.000 0.238 406 I C 2.838 178.984 176.117 0.048 0.000 1.046 406 I CA 1.993 63.311 61.300 0.029 0.000 1.306 406 I CB -1.217 36.795 38.000 0.020 0.000 1.023 406 I HN 0.021 nan 8.210 nan 0.000 0.399 407 E N 0.868 121.090 120.200 0.036 0.000 2.147 407 E HA -0.279 4.071 4.350 0.000 0.000 0.199 407 E C 1.779 178.408 176.600 0.049 0.000 1.005 407 E CA 1.772 58.197 56.400 0.042 0.000 0.810 407 E CB 0.015 29.733 29.700 0.030 0.000 0.736 407 E HN 0.468 nan 8.360 nan 0.000 0.460 408 D N 0.147 120.572 120.400 0.042 0.000 2.084 408 D HA -0.163 4.477 4.640 0.000 0.000 0.194 408 D C 2.132 178.466 176.300 0.057 0.000 0.990 408 D CA 0.993 55.019 54.000 0.043 0.000 0.826 408 D CB -0.282 40.538 40.800 0.033 0.000 0.971 408 D HN 0.273 nan 8.370 nan 0.000 0.453 409 I N 1.028 121.636 120.570 0.063 0.000 2.069 409 I HA -0.329 3.841 4.170 0.000 0.000 0.237 409 I C 2.757 178.931 176.117 0.095 0.000 1.053 409 I CA 1.274 62.623 61.300 0.082 0.000 1.311 409 I CB -0.413 37.647 38.000 0.100 0.000 1.030 409 I HN 0.035 nan 8.210 nan 0.000 0.398 410 Q N 0.584 120.444 119.800 0.101 0.000 2.217 410 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 410 Q C 1.640 177.710 176.000 0.117 0.000 0.988 410 Q CA 2.005 57.876 55.803 0.112 0.000 0.878 410 Q CB -0.030 28.771 28.738 0.104 0.000 0.909 410 Q HN 0.510 nan 8.270 nan 0.000 0.424 411 D N -0.479 119.980 120.400 0.098 0.000 2.123 411 D HA -0.138 4.502 4.640 0.000 0.000 0.200 411 D C 1.466 177.819 176.300 0.089 0.000 0.976 411 D CA 1.053 55.111 54.000 0.096 0.000 0.831 411 D CB -0.364 40.480 40.800 0.073 0.000 0.974 411 D HN 0.448 nan 8.370 nan 0.000 0.469 412 N N 0.409 119.156 118.700 0.079 0.000 2.084 412 N HA -0.125 4.615 4.740 0.000 0.000 0.190 412 N C 2.117 177.680 175.510 0.089 0.000 1.030 412 N CA 0.538 53.630 53.050 0.071 0.000 0.849 412 N CB 0.005 38.532 38.487 0.067 0.000 1.012 412 N HN 0.021 nan 8.380 nan 0.000 0.423 413 L N 0.894 122.183 121.223 0.111 0.000 1.989 413 L HA -0.212 4.128 4.340 0.000 0.000 0.211 413 L C 2.432 179.400 176.870 0.162 0.000 1.071 413 L CA 1.077 55.999 54.840 0.136 0.000 0.749 413 L CB -0.619 41.529 42.059 0.149 0.000 0.890 413 L HN 0.282 nan 8.230 nan 0.000 0.431 414 L N -0.634 120.700 121.223 0.184 0.000 2.129 414 L HA -0.280 4.060 4.340 0.000 0.000 0.212 414 L C 2.606 179.565 176.870 0.147 0.000 1.087 414 L CA 1.362 56.361 54.840 0.265 0.000 0.757 414 L CB -0.387 41.842 42.059 0.283 0.000 0.896 414 L HN 0.411 nan 8.230 nan 0.000 0.434 415 Q N -1.187 118.651 119.800 0.064 0.000 2.389 415 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 415 Q C 2.234 178.227 176.000 -0.013 0.000 0.944 415 Q CA 0.907 56.698 55.803 -0.020 0.000 0.908 415 Q CB 0.011 28.747 28.738 -0.004 0.000 1.002 415 Q HN 0.535 nan 8.270 nan 0.000 0.493 416 A N 0.683 123.530 122.820 0.045 0.000 1.887 416 A HA -0.062 4.258 4.320 0.000 0.000 0.212 416 A C 1.943 179.560 177.584 0.056 0.000 1.198 416 A CA 0.467 52.533 52.037 0.049 0.000 0.628 416 A CB -0.458 18.591 19.000 0.081 0.000 0.847 416 A HN 0.302 nan 8.150 nan 0.000 0.449 417 L N 0.602 121.899 121.223 0.124 0.000 1.970 417 L HA -0.207 4.133 4.340 0.000 0.000 0.212 417 L C 2.341 179.282 176.870 0.118 0.000 1.071 417 L CA 2.886 57.833 54.840 0.178 0.000 0.751 417 L CB -0.835 41.426 42.059 0.337 0.000 0.889 417 L HN 0.634 nan 8.230 nan 0.000 0.432 418 E N -0.966 119.235 120.200 0.002 0.000 2.147 418 E HA -0.300 4.050 4.350 0.000 0.000 0.199 418 E C 2.119 178.617 176.600 -0.171 0.000 1.005 418 E CA 1.861 58.072 56.400 -0.317 0.000 0.810 418 E CB -0.366 28.832 29.700 -0.837 0.000 0.736 418 E HN 0.435 nan 8.360 nan 0.000 0.460 419 L N 0.752 121.908 121.223 -0.111 0.000 2.240 419 L HA -0.060 4.280 4.340 0.000 0.000 0.211 419 L C 2.246 179.073 176.870 -0.072 0.000 1.106 419 L CA 1.628 56.417 54.840 -0.085 0.000 0.793 419 L CB -0.530 41.492 42.059 -0.062 0.000 0.927 419 L HN 0.187 nan 8.230 nan 0.000 0.446 420 Q N -0.040 119.725 119.800 -0.059 0.000 1.948 420 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 420 Q C 2.075 177.978 176.000 -0.161 0.000 0.992 420 Q CA 2.746 58.492 55.803 -0.094 0.000 0.849 420 Q CB -0.540 28.162 28.738 -0.060 0.000 0.918 420 Q HN 0.579 nan 8.270 nan 0.000 0.421 421 L N 0.177 121.335 121.223 -0.108 0.000 2.013 421 L HA -0.249 4.091 4.340 0.000 0.000 0.212 421 L C 2.506 179.340 176.870 -0.059 0.000 1.073 421 L CA 1.903 56.688 54.840 -0.091 0.000 0.753 421 L CB -0.852 41.262 42.059 0.091 0.000 0.890 421 L HN 0.235 nan 8.230 nan 0.000 0.432 422 K N 0.315 120.690 120.400 -0.041 0.000 2.044 422 K HA -0.172 4.148 4.320 0.000 0.000 0.210 422 K C 2.096 178.666 176.600 -0.050 0.000 1.049 422 K CA 1.391 57.658 56.287 -0.034 0.000 0.927 422 K CB -0.241 32.228 32.500 -0.051 0.000 0.713 422 K HN 0.264 nan 8.250 nan 0.000 0.443 423 L N 0.573 121.744 121.223 -0.086 0.000 2.004 423 L HA -0.133 4.207 4.340 0.000 0.000 0.205 423 L C 2.329 179.120 176.870 -0.131 0.000 1.089 423 L CA 0.738 55.523 54.840 -0.093 0.000 0.756 423 L CB -0.650 41.352 42.059 -0.094 0.000 0.900 423 L HN 0.177 nan 8.230 nan 0.000 0.440 424 N N -0.421 118.134 118.700 -0.241 0.000 2.132 424 N HA -0.188 4.552 4.740 0.000 0.000 0.191 424 N C 0.259 175.584 175.510 -0.308 0.000 1.015 424 N CA 1.276 54.107 53.050 -0.364 0.000 0.864 424 N CB -0.083 38.029 38.487 -0.625 0.000 1.006 424 N HN 0.291 nan 8.380 nan 0.000 0.430 425 H N -0.984 118.059 119.070 -0.045 0.000 2.675 425 H HA 0.267 4.823 4.556 0.000 0.000 0.258 425 H C -1.631 173.677 175.328 -0.033 0.000 1.271 425 H CA -1.981 54.041 56.048 -0.043 0.000 1.462 425 H CB 1.580 31.312 29.762 -0.049 0.000 1.467 425 H HN 0.242 nan 8.280 nan 0.000 0.501 426 P HA -0.075 nan 4.420 nan 0.000 0.223 426 P C 0.109 177.425 177.300 0.026 0.000 1.151 426 P CA 0.851 63.967 63.100 0.027 0.000 0.787 426 P CB 0.941 32.647 31.700 0.009 0.000 0.788 427 E N 0.162 120.380 120.200 0.031 0.000 2.489 427 E HA 0.414 4.764 4.350 0.000 0.000 0.232 427 E C -0.675 175.928 176.600 0.004 0.000 0.990 427 E CA -0.242 56.165 56.400 0.012 0.000 0.768 427 E CB 0.850 30.551 29.700 0.001 0.000 1.270 427 E HN -0.086 nan 8.360 nan 0.000 0.423 428 S N 1.179 116.885 115.700 0.011 0.000 2.286 428 S HA 0.045 4.515 4.470 0.000 0.000 0.228 428 S C -0.837 173.776 174.600 0.021 0.000 0.668 428 S CA -0.381 57.818 58.200 -0.001 0.000 0.856 428 S CB 0.100 63.284 63.200 -0.027 0.000 1.333 428 S HN 0.179 nan 8.310 nan 0.000 0.406 429 S N 1.822 117.533 115.700 0.018 0.000 2.681 429 S HA 0.570 5.040 4.470 0.000 0.000 0.270 429 S C 0.258 174.882 174.600 0.040 0.000 1.209 429 S CA 0.371 58.590 58.200 0.031 0.000 0.988 429 S CB 0.706 63.920 63.200 0.024 0.000 1.006 429 S HN 0.890 nan 8.310 nan 0.000 0.558 430 Q N -0.316 119.523 119.800 0.064 0.000 2.435 430 Q HA -0.176 4.164 4.340 0.000 0.000 0.286 430 Q C 0.172 176.214 176.000 0.070 0.000 1.229 430 Q CA 0.655 56.508 55.803 0.082 0.000 0.884 430 Q CB -1.971 26.799 28.738 0.053 0.000 1.245 430 Q HN 0.585 nan 8.270 nan 0.000 0.488 431 L N -1.438 119.836 121.223 0.086 0.000 2.102 431 L HA 0.091 4.431 4.340 0.000 0.000 0.202 431 L C 1.646 178.554 176.870 0.063 0.000 1.076 431 L CA 1.801 56.667 54.840 0.045 0.000 0.761 431 L CB -0.411 41.685 42.059 0.062 0.000 0.921 431 L HN 0.420 nan 8.230 nan 0.000 0.444 432 F N 0.894 120.837 119.950 -0.012 0.000 2.063 432 F HA -0.329 4.198 4.527 0.000 0.000 0.298 432 F C 2.251 178.056 175.800 0.008 0.000 1.109 432 F CA 2.151 60.149 58.000 -0.003 0.000 1.212 432 F CB -0.777 38.232 39.000 0.014 0.000 0.973 432 F HN 0.163 nan 8.300 nan 0.000 0.480 433 A N 0.100 122.928 122.820 0.013 0.000 1.898 433 A HA -0.173 4.147 4.320 0.000 0.000 0.216 433 A C 2.222 179.752 177.584 -0.090 0.000 1.181 433 A CA 1.635 53.627 52.037 -0.075 0.000 0.620 433 A CB -0.711 18.325 19.000 0.060 0.000 0.819 433 A HN 0.466 nan 8.150 nan 0.000 0.442 434 K N -0.927 119.446 120.400 -0.045 0.000 2.360 434 K HA -0.097 4.223 4.320 0.000 0.000 0.201 434 K C 1.711 178.269 176.600 -0.070 0.000 1.046 434 K CA 1.104 57.366 56.287 -0.042 0.000 0.945 434 K CB -0.232 32.245 32.500 -0.039 0.000 0.750 434 K HN 0.441 nan 8.250 nan 0.000 0.464 435 L N 0.580 121.715 121.223 -0.146 0.000 2.130 435 L HA -0.011 4.329 4.340 0.000 0.000 0.200 435 L C 1.702 178.499 176.870 -0.122 0.000 1.075 435 L CA 1.283 55.995 54.840 -0.213 0.000 0.768 435 L CB -0.256 41.592 42.059 -0.352 0.000 0.933 435 L HN 0.023 nan 8.230 nan 0.000 0.451 436 L N -0.378 120.719 121.223 -0.210 0.000 2.450 436 L HA -0.166 4.174 4.340 0.000 0.000 0.224 436 L C 2.104 178.973 176.870 -0.002 0.000 1.149 436 L CA 0.731 55.511 54.840 -0.101 0.000 0.816 436 L CB -0.622 41.279 42.059 -0.263 0.000 0.932 436 L HN 0.472 nan 8.230 nan 0.000 0.449 437 Q N -0.327 119.470 119.800 -0.005 0.000 2.444 437 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 437 Q C 1.392 177.449 176.000 0.096 0.000 0.948 437 Q CA 0.461 56.286 55.803 0.036 0.000 0.946 437 Q CB 0.304 29.057 28.738 0.024 0.000 1.027 437 Q HN 0.226 nan 8.270 nan 0.000 0.513 438 K N -0.480 120.013 120.400 0.154 0.000 2.367 438 K HA 0.165 4.486 4.320 0.000 0.000 0.195 438 K C 1.232 177.968 176.600 0.227 0.000 1.060 438 K CA 0.247 56.686 56.287 0.252 0.000 1.022 438 K CB 0.392 33.130 32.500 0.397 0.000 0.894 438 K HN 0.074 nan 8.250 nan 0.000 0.540 439 M N 0.700 120.430 119.600 0.217 0.000 2.632 439 M HA -0.106 4.374 4.480 0.000 0.000 0.256 439 M C 1.413 177.731 176.300 0.031 0.000 1.080 439 M CA 1.250 56.628 55.300 0.130 0.000 1.084 439 M CB -0.302 32.364 32.600 0.110 0.000 1.439 439 M HN 0.226 nan 8.290 nan 0.000 0.509 440 T N -2.839 111.736 114.554 0.036 0.000 2.781 440 T HA -0.048 4.302 4.350 0.000 0.000 0.252 440 T C 1.421 176.081 174.700 -0.068 0.000 1.039 440 T CA 1.031 63.127 62.100 -0.007 0.000 1.147 440 T CB -0.404 68.475 68.868 0.018 0.000 0.865 440 T HN 0.186 nan 8.240 nan 0.000 0.423 441 D N 2.173 122.539 120.400 -0.057 0.000 2.106 441 D HA -0.065 4.575 4.640 0.000 0.000 0.191 441 D C 2.207 178.234 176.300 -0.455 0.000 0.997 441 D CA 1.044 54.932 54.000 -0.188 0.000 0.834 441 D CB -0.738 40.040 40.800 -0.037 0.000 0.956 441 D HN 0.344 nan 8.370 nan 0.000 0.448 442 L N 0.054 120.966 121.223 -0.518 0.000 2.043 442 L HA -0.187 4.153 4.340 0.000 0.000 0.212 442 L C 2.547 179.196 176.870 -0.368 0.000 1.075 442 L CA 1.111 55.617 54.840 -0.557 0.000 0.752 442 L CB -0.350 41.524 42.059 -0.308 0.000 0.891 442 L HN -0.081 nan 8.230 nan 0.000 0.432 443 R N -0.516 119.855 120.500 -0.216 0.000 2.200 443 R HA -0.145 4.195 4.340 0.000 0.000 0.234 443 R C 2.374 178.575 176.300 -0.164 0.000 1.127 443 R CA 1.047 57.062 56.100 -0.142 0.000 0.989 443 R CB -0.041 30.213 30.300 -0.075 0.000 0.869 443 R HN 0.436 nan 8.270 nan 0.000 0.459 444 Q N -0.275 119.399 119.800 -0.210 0.000 2.013 444 Q HA -0.021 4.319 4.340 0.000 0.000 0.195 444 Q C 2.056 177.910 176.000 -0.243 0.000 0.974 444 Q CA 0.746 56.440 55.803 -0.182 0.000 0.826 444 Q CB -0.297 28.344 28.738 -0.161 0.000 0.895 444 Q HN 0.239 nan 8.270 nan 0.000 0.448 445 I N 1.316 121.651 120.570 -0.393 0.000 2.181 445 I HA -0.258 3.912 4.170 0.000 0.000 0.247 445 I C 2.561 178.363 176.117 -0.524 0.000 1.081 445 I CA 1.054 62.039 61.300 -0.525 0.000 1.340 445 I CB -1.567 35.915 38.000 -0.864 0.000 1.036 445 I HN -0.039 nan 8.210 nan 0.000 0.417 446 V N 1.087 120.685 119.914 -0.528 0.000 2.250 446 V HA -0.351 3.769 4.120 0.000 0.000 0.250 446 V C 2.543 178.591 176.094 -0.076 0.000 1.060 446 V CA 2.691 64.812 62.300 -0.298 0.000 1.030 446 V CB -1.158 30.555 31.823 -0.183 0.000 0.643 446 V HN 0.487 nan 8.190 nan 0.000 0.445 447 T N -0.589 113.914 114.554 -0.085 0.000 2.849 447 T HA -0.198 4.152 4.350 0.000 0.000 0.270 447 T C 1.632 176.359 174.700 0.045 0.000 1.066 447 T CA 1.517 63.608 62.100 -0.016 0.000 1.130 447 T CB -0.285 68.562 68.868 -0.035 0.000 0.864 447 T HN 0.670 nan 8.240 nan 0.000 0.481 448 E N 0.712 120.944 120.200 0.054 0.000 2.031 448 E HA -0.214 4.136 4.350 0.000 0.000 0.193 448 E C 2.099 178.872 176.600 0.288 0.000 0.994 448 E CA 1.001 57.503 56.400 0.171 0.000 0.800 448 E CB -0.419 29.398 29.700 0.194 0.000 0.752 448 E HN 0.537 nan 8.360 nan 0.000 0.447 449 H N 1.179 120.423 119.070 0.289 0.000 2.472 449 H HA -0.157 4.399 4.556 0.000 0.000 0.296 449 H C 2.101 177.514 175.328 0.141 0.000 1.120 449 H CA 1.890 58.133 56.048 0.324 0.000 1.250 449 H CB 0.096 30.128 29.762 0.450 0.000 1.366 449 H HN 0.207 nan 8.280 nan 0.000 0.524 450 V N -1.213 118.815 119.914 0.190 0.000 2.331 450 V HA -0.094 4.026 4.120 0.000 0.000 0.242 450 V C 2.434 178.531 176.094 0.005 0.000 1.034 450 V CA 1.117 63.469 62.300 0.087 0.000 1.027 450 V CB -0.413 31.445 31.823 0.060 0.000 0.667 450 V HN 0.184 nan 8.190 nan 0.000 0.457 451 Q N 0.201 120.007 119.800 0.010 0.000 2.012 451 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 451 Q C 2.295 178.245 176.000 -0.083 0.000 1.009 451 Q CA 2.884 58.673 55.803 -0.024 0.000 0.866 451 Q CB -0.759 27.979 28.738 -0.000 0.000 0.945 451 Q HN 0.681 nan 8.270 nan 0.000 0.414 452 L N 0.222 121.364 121.223 -0.135 0.000 2.081 452 L HA -0.245 4.095 4.340 0.000 0.000 0.212 452 L C 2.411 179.127 176.870 -0.256 0.000 1.080 452 L CA 1.141 55.822 54.840 -0.264 0.000 0.754 452 L CB -0.946 40.827 42.059 -0.476 0.000 0.893 452 L HN 0.179 nan 8.230 nan 0.000 0.433 453 L N -0.489 120.608 121.223 -0.208 0.000 1.948 453 L HA -0.231 4.109 4.340 0.000 0.000 0.212 453 L C 2.661 179.487 176.870 -0.073 0.000 1.074 453 L CA 2.031 56.792 54.840 -0.132 0.000 0.753 453 L CB -1.179 40.835 42.059 -0.074 0.000 0.888 453 L HN 0.519 nan 8.230 nan 0.000 0.432 454 Q N -1.599 118.173 119.800 -0.047 0.000 2.561 454 Q HA -0.099 4.241 4.340 0.000 0.000 0.217 454 Q C 1.652 177.620 176.000 -0.053 0.000 0.980 454 Q CA 0.973 56.756 55.803 -0.032 0.000 0.927 454 Q CB -0.369 28.358 28.738 -0.018 0.000 0.980 454 Q HN 0.356 nan 8.270 nan 0.000 0.525 455 V N 0.245 120.107 119.914 -0.086 0.000 3.125 455 V HA -0.074 4.046 4.120 0.000 0.000 0.249 455 V C 1.908 177.927 176.094 -0.125 0.000 1.113 455 V CA 0.428 62.663 62.300 -0.108 0.000 1.106 455 V CB 0.073 31.811 31.823 -0.142 0.000 0.768 455 V HN 0.405 nan 8.190 nan 0.000 0.468 456 I N 0.505 120.996 120.570 -0.132 0.000 2.353 456 I HA -0.135 4.035 4.170 0.000 0.000 0.248 456 I C 2.404 178.495 176.117 -0.044 0.000 1.119 456 I CA 1.279 62.513 61.300 -0.111 0.000 1.417 456 I CB -1.048 36.880 38.000 -0.119 0.000 1.078 456 I HN 0.323 nan 8.210 nan 0.000 0.421 457 K N 2.897 123.280 120.400 -0.029 0.000 2.049 457 K HA -0.237 4.083 4.320 0.000 0.000 0.219 457 K C 1.676 178.267 176.600 -0.015 0.000 1.056 457 K CA 2.027 58.309 56.287 -0.008 0.000 0.946 457 K CB -0.527 31.968 32.500 -0.009 0.000 0.723 457 K HN 0.398 nan 8.250 nan 0.000 0.453 458 K N -0.002 120.379 120.400 -0.032 0.000 2.732 458 K HA -0.043 4.277 4.320 0.000 0.000 0.206 458 K C -0.066 176.513 176.600 -0.034 0.000 0.992 458 K CA 1.087 57.354 56.287 -0.033 0.000 1.035 458 K CB -0.090 32.383 32.500 -0.044 0.000 0.843 458 K HN 0.208 nan 8.250 nan 0.000 0.488 459 T N -0.129 114.412 114.554 -0.021 0.000 2.430 459 T HA -0.037 4.313 4.350 0.000 0.000 0.149 459 T C -0.801 173.911 174.700 0.019 0.000 0.772 459 T CA -0.604 61.492 62.100 -0.007 0.000 0.802 459 T CB -0.026 68.835 68.868 -0.011 0.000 2.639 459 T HN 0.168 nan 8.240 nan 0.000 0.360 460 E N 3.405 123.639 120.200 0.057 0.000 1.909 460 E HA 0.054 4.404 4.350 0.000 0.000 0.253 460 E C 0.025 176.658 176.600 0.055 0.000 1.268 460 E CA 0.545 56.994 56.400 0.081 0.000 0.999 460 E CB -0.503 29.296 29.700 0.165 0.000 1.072 460 E HN 0.795 nan 8.360 nan 0.000 0.428 461 T N -0.017 114.539 114.554 0.003 0.000 3.545 461 T HA -0.072 4.278 4.350 0.000 0.000 0.274 461 T C 0.986 175.653 174.700 -0.056 0.000 0.989 461 T CA 0.205 62.299 62.100 -0.010 0.000 1.129 461 T CB -0.433 68.434 68.868 -0.001 0.000 1.165 461 T HN 0.287 nan 8.240 nan 0.000 0.436 462 D N 2.681 123.048 120.400 -0.054 0.000 2.389 462 D HA -0.090 4.550 4.640 0.000 0.000 0.221 462 D C 0.829 177.057 176.300 -0.121 0.000 0.974 462 D CA 0.421 54.382 54.000 -0.065 0.000 0.923 462 D CB -0.883 39.891 40.800 -0.044 0.000 0.892 462 D HN 0.452 nan 8.370 nan 0.000 0.518 463 M N 0.943 120.418 119.600 -0.208 0.000 3.445 463 M HA 0.077 4.557 4.480 0.000 0.000 0.224 463 M C 0.503 176.495 176.300 -0.513 0.000 1.551 463 M CA -0.053 54.977 55.300 -0.450 0.000 1.671 463 M CB -0.047 32.104 32.600 -0.749 0.000 1.159 463 M HN -0.157 nan 8.290 nan 0.000 0.547 464 S N 1.194 116.762 115.700 -0.221 0.000 2.603 464 S HA 0.006 4.476 4.470 0.000 0.000 0.229 464 S C 0.940 175.518 174.600 -0.037 0.000 0.972 464 S CA 0.217 58.357 58.200 -0.100 0.000 0.935 464 S CB -0.179 62.992 63.200 -0.048 0.000 0.769 464 S HN 0.574 nan 8.310 nan 0.000 0.536 465 L N 1.624 122.816 121.223 -0.051 0.000 2.998 465 L HA 0.314 4.654 4.340 0.000 0.000 0.234 465 L C 0.521 177.617 176.870 0.376 0.000 1.350 465 L CA 0.580 55.489 54.840 0.114 0.000 1.202 465 L CB -1.024 41.103 42.059 0.113 0.000 1.583 465 L HN 0.279 nan 8.230 nan 0.000 0.456 466 H N -2.403 116.677 119.070 0.017 0.000 2.627 466 H HA 0.144 4.700 4.556 0.000 0.000 0.211 466 H C -1.231 174.100 175.328 0.005 0.000 0.873 466 H CA -0.265 55.791 56.048 0.014 0.000 0.969 466 H CB -0.096 29.678 29.762 0.020 0.000 1.328 466 H HN 0.110 nan 8.280 nan 0.000 0.423 467 P HA -0.291 nan 4.420 nan 0.000 0.256 467 P C 0.439 177.756 177.300 0.028 0.000 0.769 467 P CA 1.768 64.905 63.100 0.060 0.000 1.071 467 P CB -0.154 31.569 31.700 0.038 0.000 0.817 468 L N -1.630 119.595 121.223 0.003 0.000 2.949 468 L HA -0.013 4.327 4.340 0.000 0.000 0.263 468 L C 1.822 178.656 176.870 -0.060 0.000 1.190 468 L CA 1.107 55.925 54.840 -0.036 0.000 1.022 468 L CB -0.913 41.123 42.059 -0.039 0.000 1.313 468 L HN 0.218 nan 8.230 nan 0.000 0.413 469 L N -0.469 120.735 121.223 -0.031 0.000 2.753 469 L HA 0.054 4.394 4.340 0.000 0.000 0.238 469 L C 2.026 178.929 176.870 0.055 0.000 1.028 469 L CA 0.516 55.344 54.840 -0.019 0.000 0.966 469 L CB -0.172 41.849 42.059 -0.063 0.000 1.681 469 L HN 0.475 nan 8.230 nan 0.000 0.511 470 Q N 0.410 120.242 119.800 0.053 0.000 2.488 470 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 470 Q C 0.979 177.009 176.000 0.049 0.000 0.967 470 Q CA 1.510 57.369 55.803 0.093 0.000 0.926 470 Q CB 0.453 29.279 28.738 0.145 0.000 0.992 470 Q HN 0.520 nan 8.270 nan 0.000 0.506 471 E N 0.559 120.749 120.200 -0.016 0.000 2.094 471 E HA 0.166 4.516 4.350 0.000 0.000 0.193 471 E C 1.992 178.487 176.600 -0.175 0.000 0.950 471 E CA 0.687 57.048 56.400 -0.065 0.000 0.842 471 E CB -0.177 29.484 29.700 -0.064 0.000 0.816 471 E HN 0.357 nan 8.360 nan 0.000 0.465 472 I N 0.353 120.729 120.570 -0.323 0.000 2.381 472 I HA -0.295 3.875 4.170 0.000 0.000 0.255 472 I C 1.208 176.790 176.117 -0.892 0.000 1.140 472 I CA 1.302 62.219 61.300 -0.638 0.000 1.404 472 I CB -0.158 37.288 38.000 -0.923 0.000 1.075 472 I HN 0.229 nan 8.210 nan 0.000 0.433 473 Y N -0.481 119.761 120.300 -0.098 0.000 2.483 473 Y HA 0.161 4.711 4.550 -0.000 0.000 0.258 473 Y C 1.663 177.551 175.900 -0.020 0.000 1.083 473 Y CA -0.559 57.496 58.100 -0.074 0.000 1.283 473 Y CB -0.173 38.210 38.460 -0.128 0.000 1.178 473 Y HN -0.092 nan 8.280 nan 0.000 0.515 474 K N 0.023 120.450 120.400 0.045 0.000 4.822 474 K HA -0.381 3.939 4.320 0.000 0.000 0.252 474 K C 1.010 177.678 176.600 0.113 0.000 0.687 474 K CA 2.504 58.827 56.287 0.060 0.000 0.808 474 K CB -1.147 31.372 32.500 0.032 0.000 0.777 474 K HN 0.505 nan 8.250 nan 0.000 0.840 475 D N -0.758 119.722 120.400 0.134 0.000 2.107 475 D HA 0.021 4.661 4.640 0.000 0.000 0.458 475 D C 0.409 176.887 176.300 0.296 0.000 0.958 475 D CA 0.418 54.532 54.000 0.190 0.000 0.966 475 D CB -0.168 40.729 40.800 0.160 0.000 1.526 475 D HN 0.396 nan 8.370 nan 0.000 0.505 476 L N 0.000 121.371 121.223 0.246 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 55.027 54.840 0.312 0.000 0.813 476 L CB 0.000 42.200 42.059 0.235 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502