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 2vv3_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKXXX XXXXXXXXKE 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 PLLQEIYKD 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 2.127 117.825 115.700 -0.004 0.000 2.356 208 S HA -0.186 4.290 4.470 0.009 0.000 0.223 208 S C 1.830 176.430 174.600 0.001 0.000 1.032 208 S CA 1.407 59.604 58.200 -0.006 0.000 1.005 208 S CB -0.313 62.882 63.200 -0.008 0.000 0.867 208 S HN 0.659 nan 8.310 nan 0.000 0.449 209 A N 2.026 124.849 122.820 0.004 0.000 1.908 209 A HA -0.214 4.112 4.320 0.009 0.000 0.218 209 A C 1.921 179.513 177.584 0.014 0.000 1.181 209 A CA 1.829 53.871 52.037 0.009 0.000 0.627 209 A CB -0.739 18.266 19.000 0.008 0.000 0.818 209 A HN 0.357 nan 8.150 nan 0.000 0.445 210 D N -0.191 120.216 120.400 0.011 0.000 2.144 210 D HA -0.087 4.559 4.640 0.009 0.000 0.199 210 D C 1.970 178.282 176.300 0.021 0.000 0.984 210 D CA 0.990 54.997 54.000 0.013 0.000 0.834 210 D CB -0.177 40.628 40.800 0.009 0.000 0.955 210 D HN 0.469 nan 8.370 nan 0.000 0.465 211 L N 0.422 121.656 121.223 0.017 0.000 2.093 211 L HA -0.080 4.265 4.340 0.009 0.000 0.208 211 L C 2.552 179.442 176.870 0.033 0.000 1.085 211 L CA 0.716 55.570 54.840 0.022 0.000 0.755 211 L CB -0.192 41.871 42.059 0.006 0.000 0.904 211 L HN -0.075 nan 8.230 nan 0.000 0.435 212 R N 0.170 120.686 120.500 0.028 0.000 2.115 212 R HA -0.068 4.278 4.340 0.009 0.000 0.230 212 R C 2.274 178.609 176.300 0.058 0.000 1.111 212 R CA 1.293 57.415 56.100 0.036 0.000 0.976 212 R CB -0.587 29.728 30.300 0.025 0.000 0.870 212 R HN 0.338 nan 8.270 nan 0.000 0.445 213 A N 1.472 124.325 122.820 0.055 0.000 1.855 213 A HA -0.143 4.182 4.320 0.009 0.000 0.215 213 A C 2.181 179.830 177.584 0.109 0.000 1.191 213 A CA 1.026 53.105 52.037 0.070 0.000 0.613 213 A CB -0.569 18.458 19.000 0.045 0.000 0.829 213 A HN 0.221 nan 8.150 nan 0.000 0.442 214 L N -0.113 121.168 121.223 0.097 0.000 2.079 214 L HA -0.117 4.228 4.340 0.009 0.000 0.210 214 L C 2.565 179.543 176.870 0.180 0.000 1.081 214 L CA 2.199 57.122 54.840 0.139 0.000 0.752 214 L CB -0.753 41.364 42.059 0.097 0.000 0.896 214 L HN 0.361 nan 8.230 nan 0.000 0.433 215 A N -0.721 122.179 122.820 0.133 0.000 1.855 215 A HA -0.226 4.099 4.320 0.009 0.000 0.215 215 A C 2.446 180.132 177.584 0.171 0.000 1.191 215 A CA 1.837 53.952 52.037 0.130 0.000 0.613 215 A CB -0.638 18.411 19.000 0.082 0.000 0.829 215 A HN 0.449 nan 8.150 nan 0.000 0.442 216 K N -1.269 119.230 120.400 0.164 0.000 2.044 216 K HA -0.287 4.039 4.320 0.009 0.000 0.210 216 K C 2.075 178.790 176.600 0.192 0.000 1.049 216 K CA 2.090 58.488 56.287 0.185 0.000 0.927 216 K CB -0.378 32.207 32.500 0.141 0.000 0.713 216 K HN 0.721 nan 8.250 nan 0.000 0.443 217 H N 0.744 119.880 119.070 0.109 0.000 2.353 217 H HA -0.109 4.453 4.556 0.010 0.000 0.298 217 H C 1.908 177.321 175.328 0.141 0.000 1.103 217 H CA 1.993 58.098 56.048 0.096 0.000 1.293 217 H CB -0.259 29.543 29.762 0.066 0.000 1.372 217 H HN 0.124 nan 8.280 nan 0.000 0.501 218 L N -1.054 120.177 121.223 0.012 0.000 2.005 218 L HA -0.178 4.168 4.340 0.009 0.000 0.207 218 L C 2.342 179.365 176.870 0.255 0.000 1.072 218 L CA 1.388 56.280 54.840 0.086 0.000 0.744 218 L CB -0.747 41.440 42.059 0.213 0.000 0.895 218 L HN 0.317 nan 8.230 nan 0.000 0.433 219 Y N 1.448 121.804 120.300 0.093 0.000 2.114 219 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 219 Y C 2.271 178.265 175.900 0.158 0.000 1.165 219 Y CA 1.824 59.985 58.100 0.102 0.000 1.148 219 Y CB -0.667 37.827 38.460 0.057 0.000 0.972 219 Y HN 0.306 nan 8.280 nan 0.000 0.504 220 D N -0.955 119.445 120.400 -0.000 0.000 2.104 220 D HA -0.174 4.471 4.640 0.009 0.000 0.194 220 D C 2.173 178.443 176.300 -0.050 0.000 0.994 220 D CA 2.114 56.049 54.000 -0.109 0.000 0.830 220 D CB -0.135 40.634 40.800 -0.052 0.000 0.959 220 D HN 0.361 nan 8.370 nan 0.000 0.452 221 S N -1.100 114.592 115.700 -0.012 0.000 2.382 221 S HA -0.167 4.308 4.470 0.009 0.000 0.228 221 S C 1.719 176.403 174.600 0.141 0.000 1.027 221 S CA 0.842 59.066 58.200 0.042 0.000 0.991 221 S CB -0.663 62.553 63.200 0.026 0.000 0.823 221 S HN 0.427 nan 8.310 nan 0.000 0.469 222 Y N 2.865 123.228 120.300 0.105 0.000 2.081 222 Y HA -0.204 4.349 4.550 0.004 0.000 0.280 222 Y C 2.006 177.910 175.900 0.006 0.000 1.163 222 Y CA 1.409 59.506 58.100 -0.005 0.000 1.135 222 Y CB -0.441 38.085 38.460 0.110 0.000 0.970 222 Y HN 0.116 nan 8.280 nan 0.000 0.498 223 I N 0.524 121.117 120.570 0.037 0.000 2.208 223 I HA -0.309 3.867 4.170 0.009 0.000 0.245 223 I C 2.051 178.081 176.117 -0.144 0.000 1.097 223 I CA 1.776 63.022 61.300 -0.090 0.000 1.363 223 I CB -1.200 36.711 38.000 -0.149 0.000 1.051 223 I HN 0.317 nan 8.210 nan 0.000 0.413 224 K N 0.371 120.691 120.400 -0.135 0.000 2.288 224 K HA -0.007 4.318 4.320 0.009 0.000 0.201 224 K C 2.055 178.526 176.600 -0.215 0.000 1.048 224 K CA 0.940 57.144 56.287 -0.138 0.000 0.956 224 K CB 0.034 32.476 32.500 -0.097 0.000 0.746 224 K HN 0.180 nan 8.250 nan 0.000 0.461 225 S N -0.006 115.473 115.700 -0.367 0.000 2.492 225 S HA 0.151 4.626 4.470 0.009 0.000 0.218 225 S C -0.111 173.992 174.600 -0.829 0.000 1.016 225 S CA 0.149 57.972 58.200 -0.629 0.000 0.916 225 S CB 0.215 62.910 63.200 -0.842 0.000 0.791 225 S HN 0.047 nan 8.310 nan 0.000 0.513 226 F N 1.419 121.185 119.950 -0.307 0.000 2.427 226 F HA 0.440 4.971 4.527 0.007 0.000 0.348 226 F C -2.014 173.649 175.800 -0.228 0.000 1.125 226 F CA -2.547 55.263 58.000 -0.317 0.000 0.989 226 F CB 1.006 39.691 39.000 -0.526 0.000 1.165 226 F HN -0.131 nan 8.300 nan 0.000 0.442 227 P HA -0.126 nan 4.420 nan 0.000 0.216 227 P C -0.000 177.305 177.300 0.008 0.000 1.153 227 P CA 0.971 64.068 63.100 -0.006 0.000 0.848 227 P CB 0.387 32.087 31.700 -0.001 0.000 0.787 228 L N 0.715 121.949 121.223 0.017 0.000 2.297 228 L HA 0.304 4.650 4.340 0.009 0.000 0.277 228 L C 0.287 177.162 176.870 0.007 0.000 1.040 228 L CA -0.633 54.218 54.840 0.018 0.000 0.867 228 L CB -0.297 41.775 42.059 0.022 0.000 1.244 228 L HN -0.077 nan 8.230 nan 0.000 0.433 229 T N 0.155 114.729 114.554 0.033 0.000 2.726 229 T HA 0.154 4.509 4.350 0.009 0.000 0.294 229 T C 1.055 175.817 174.700 0.105 0.000 1.013 229 T CA -0.196 61.955 62.100 0.085 0.000 0.996 229 T CB 0.805 69.770 68.868 0.161 0.000 1.016 229 T HN 0.632 nan 8.240 nan 0.000 0.529 230 K N 0.044 120.537 120.400 0.155 0.000 2.155 230 K HA 0.026 4.351 4.320 0.009 0.000 0.203 230 K C 2.453 179.115 176.600 0.103 0.000 1.052 230 K CA 0.871 57.229 56.287 0.118 0.000 0.948 230 K CB -0.755 31.819 32.500 0.125 0.000 0.728 230 K HN 0.709 nan 8.250 nan 0.000 0.448 231 A N 1.897 124.790 122.820 0.122 0.000 1.883 231 A HA -0.245 4.080 4.320 0.009 0.000 0.217 231 A C 2.062 179.692 177.584 0.078 0.000 1.186 231 A CA 1.973 54.070 52.037 0.099 0.000 0.624 231 A CB -0.511 18.562 19.000 0.122 0.000 0.822 231 A HN 0.369 nan 8.150 nan 0.000 0.444 232 K N -0.578 119.869 120.400 0.079 0.000 2.001 232 K HA -0.027 4.299 4.320 0.009 0.000 0.208 232 K C 2.230 178.867 176.600 0.062 0.000 1.048 232 K CA 1.175 57.499 56.287 0.063 0.000 0.932 232 K CB -0.398 32.137 32.500 0.058 0.000 0.715 232 K HN 0.331 nan 8.250 nan 0.000 0.437 233 A N 1.956 124.818 122.820 0.069 0.000 1.903 233 A HA -0.227 4.099 4.320 0.009 0.000 0.219 233 A C 2.112 179.738 177.584 0.071 0.000 1.191 233 A CA 1.693 53.776 52.037 0.076 0.000 0.638 233 A CB -0.583 18.465 19.000 0.079 0.000 0.823 233 A HN 0.275 nan 8.150 nan 0.000 0.451 234 R N -0.676 119.862 120.500 0.063 0.000 2.092 234 R HA 0.001 4.347 4.340 0.009 0.000 0.231 234 R C 2.443 178.764 176.300 0.034 0.000 1.119 234 R CA 1.337 57.467 56.100 0.049 0.000 0.970 234 R CB -1.303 29.024 30.300 0.045 0.000 0.864 234 R HN 0.558 nan 8.270 nan 0.000 0.440 235 A N 1.268 124.110 122.820 0.037 0.000 1.908 235 A HA -0.120 4.205 4.320 0.009 0.000 0.218 235 A C 2.284 179.879 177.584 0.019 0.000 1.181 235 A CA 1.254 53.307 52.037 0.027 0.000 0.627 235 A CB -0.493 18.526 19.000 0.031 0.000 0.818 235 A HN 0.206 nan 8.150 nan 0.000 0.445 236 I N -0.637 119.951 120.570 0.029 0.000 2.315 236 I HA -0.208 3.967 4.170 0.009 0.000 0.248 236 I C 2.242 178.354 176.117 -0.008 0.000 1.117 236 I CA 0.973 62.286 61.300 0.022 0.000 1.404 236 I CB -0.289 37.741 38.000 0.049 0.000 1.071 236 I HN 0.268 nan 8.210 nan 0.000 0.419 237 L N -0.200 121.022 121.223 -0.002 0.000 2.179 237 L HA -0.097 4.248 4.340 0.009 0.000 0.208 237 L C 2.561 179.397 176.870 -0.057 0.000 1.096 237 L CA 0.979 55.790 54.840 -0.048 0.000 0.779 237 L CB -0.760 41.302 42.059 0.005 0.000 0.922 237 L HN 0.223 nan 8.230 nan 0.000 0.443 238 T N -0.406 114.133 114.554 -0.024 0.000 2.588 238 T HA -0.059 4.296 4.350 0.009 0.000 0.261 238 T C 1.236 175.915 174.700 -0.036 0.000 1.069 238 T CA 1.703 63.788 62.100 -0.024 0.000 1.172 238 T CB -0.331 68.533 68.868 -0.008 0.000 0.863 238 T HN 0.544 nan 8.240 nan 0.000 0.408 239 G N 1.068 109.852 108.800 -0.027 0.000 2.321 239 G HA2 -0.002 3.963 3.960 0.009 0.000 0.219 239 G HA3 -0.002 3.963 3.960 0.009 0.000 0.219 239 G C -0.248 174.643 174.900 -0.015 0.000 1.057 239 G CA -0.635 44.447 45.100 -0.029 0.000 0.849 239 G HN 0.394 nan 8.290 nan 0.000 0.520 243 D N 0.283 120.692 120.400 0.015 0.000 2.469 243 D HA 0.297 4.942 4.640 0.009 0.000 0.213 243 D C 1.186 177.501 176.300 0.026 0.000 1.135 243 D CA -0.239 53.773 54.000 0.020 0.000 0.834 243 D CB 0.308 41.118 40.800 0.017 0.000 1.009 243 D HN 0.276 nan 8.370 nan 0.000 0.507 244 K N 0.150 120.566 120.400 0.026 0.000 2.447 244 K HA 0.232 4.558 4.320 0.009 0.000 0.205 244 K C -0.175 176.447 176.600 0.037 0.000 1.059 244 K CA -0.328 55.978 56.287 0.033 0.000 1.065 244 K CB 1.167 33.685 32.500 0.030 0.000 0.885 244 K HN -0.100 nan 8.250 nan 0.000 0.545 245 S N 4.442 120.161 115.700 0.031 0.000 2.515 245 S HA 0.089 4.565 4.470 0.009 0.000 0.285 245 S C -1.721 172.917 174.600 0.063 0.000 1.265 245 S CA -0.703 57.514 58.200 0.028 0.000 1.079 245 S CB 0.124 63.336 63.200 0.018 0.000 0.877 245 S HN 0.209 nan 8.310 nan 0.000 0.493 246 P HA 0.310 nan 4.420 nan 0.000 0.282 246 P C -0.790 176.611 177.300 0.168 0.000 1.249 246 P CA -0.630 62.552 63.100 0.136 0.000 0.806 246 P CB 0.570 32.361 31.700 0.152 0.000 0.984 247 F N 2.684 122.689 119.950 0.091 0.000 2.427 247 F HA 0.249 4.781 4.527 0.008 0.000 0.352 247 F C -0.355 175.531 175.800 0.144 0.000 1.100 247 F CA -0.319 57.735 58.000 0.090 0.000 1.191 247 F CB 0.747 39.790 39.000 0.072 0.000 1.128 247 F HN 0.008 nan 8.300 nan 0.000 0.533 248 V N 8.018 127.691 119.914 -0.403 0.000 2.407 248 V HA 0.277 4.402 4.120 0.009 0.000 0.278 248 V C 0.226 176.220 176.094 -0.167 0.000 1.037 248 V CA -0.646 61.586 62.300 -0.112 0.000 0.900 248 V CB 1.321 33.116 31.823 -0.047 0.000 0.983 248 V HN 0.556 nan 8.190 nan 0.000 0.459 249 I N 6.381 126.970 120.570 0.033 0.000 2.328 249 I HA 0.302 4.478 4.170 0.009 0.000 0.287 249 I C 0.160 176.216 176.117 -0.101 0.000 1.012 249 I CA -0.252 61.001 61.300 -0.077 0.000 1.195 249 I CB 0.823 38.772 38.000 -0.085 0.000 1.350 249 I HN 0.878 nan 8.210 nan 0.000 0.464 250 Y N 3.497 123.598 120.300 -0.332 0.000 2.563 250 Y HA 0.392 4.948 4.550 0.009 0.000 0.250 250 Y C -0.314 175.423 175.900 -0.271 0.000 1.126 250 Y CA -0.764 57.205 58.100 -0.218 0.000 1.231 250 Y CB 0.367 38.779 38.460 -0.080 0.000 1.288 250 Y HN 0.504 nan 8.280 nan 0.000 0.537 251 D N -1.573 118.203 120.400 -1.039 0.000 2.768 251 D HA 0.141 4.787 4.640 0.009 0.000 0.327 251 D C 0.668 176.603 176.300 -0.608 0.000 1.302 251 D CA -0.679 52.925 54.000 -0.659 0.000 0.897 251 D CB 0.334 40.788 40.800 -0.577 0.000 1.420 251 D HN -0.116 nan 8.370 nan 0.000 0.494 252 M N 0.438 119.944 119.600 -0.157 0.000 2.086 252 M HA -0.044 4.442 4.480 0.009 0.000 0.261 252 M C 1.564 177.797 176.300 -0.111 0.000 1.067 252 M CA 1.599 56.875 55.300 -0.040 0.000 1.116 252 M CB -1.619 31.015 32.600 0.057 0.000 1.348 252 M HN 0.532 nan 8.290 nan 0.000 0.407 253 N N 0.257 118.876 118.700 -0.134 0.000 2.104 253 N HA -0.154 4.591 4.740 0.009 0.000 0.190 253 N C 1.777 177.242 175.510 -0.075 0.000 1.024 253 N CA 1.752 54.750 53.050 -0.088 0.000 0.853 253 N CB -0.012 38.432 38.487 -0.071 0.000 1.008 253 N HN 0.419 nan 8.380 nan 0.000 0.424 254 S N 1.182 116.769 115.700 -0.189 0.000 2.368 254 S HA -0.118 4.357 4.470 0.009 0.000 0.224 254 S C 2.005 176.652 174.600 0.078 0.000 1.029 254 S CA 0.539 58.724 58.200 -0.025 0.000 0.988 254 S CB -0.609 62.432 63.200 -0.265 0.000 0.838 254 S HN 0.230 nan 8.310 nan 0.000 0.462 255 L N 1.584 122.736 121.223 -0.118 0.000 1.990 255 L HA -0.037 4.308 4.340 0.009 0.000 0.213 255 L C 2.674 179.556 176.870 0.020 0.000 1.072 255 L CA 2.450 57.261 54.840 -0.048 0.000 0.755 255 L CB -0.661 41.352 42.059 -0.076 0.000 0.889 255 L HN 0.486 nan 8.230 nan 0.000 0.432 256 M N -1.461 118.140 119.600 0.002 0.000 2.144 256 M HA -0.284 4.201 4.480 0.009 0.000 0.260 256 M C 2.011 178.308 176.300 -0.005 0.000 1.067 256 M CA 2.109 57.411 55.300 0.004 0.000 1.095 256 M CB -0.036 32.564 32.600 -0.000 0.000 1.365 256 M HN 0.395 nan 8.290 nan 0.000 0.406 257 M N -1.153 118.457 119.600 0.016 0.000 2.447 257 M HA 0.063 4.548 4.480 0.009 0.000 0.264 257 M C 2.100 178.265 176.300 -0.225 0.000 1.095 257 M CA 0.878 56.147 55.300 -0.050 0.000 1.125 257 M CB -0.531 32.103 32.600 0.055 0.000 1.389 257 M HN 0.459 nan 8.290 nan 0.000 0.459 258 G N 1.987 110.728 108.800 -0.098 0.000 2.446 258 G HA2 -0.246 3.720 3.960 0.009 0.000 0.217 258 G HA3 -0.246 3.720 3.960 0.009 0.000 0.217 258 G C 1.254 176.055 174.900 -0.165 0.000 1.168 258 G CA 1.106 46.104 45.100 -0.170 0.000 0.771 258 G HN 0.685 nan 8.290 nan 0.000 0.551 259 E N 0.338 120.489 120.200 -0.082 0.000 2.463 259 E HA -0.109 4.247 4.350 0.009 0.000 0.201 259 E C 1.220 177.765 176.600 -0.092 0.000 1.045 259 E CA 0.922 57.284 56.400 -0.064 0.000 0.872 259 E CB -0.206 29.474 29.700 -0.033 0.000 0.797 259 E HN 0.278 nan 8.360 nan 0.000 0.538 260 D N 1.619 121.933 120.400 -0.143 0.000 2.219 260 D HA -0.108 4.537 4.640 0.009 0.000 0.205 260 D C 1.615 177.833 176.300 -0.137 0.000 0.970 260 D CA 1.222 55.140 54.000 -0.136 0.000 0.851 260 D CB 0.322 41.024 40.800 -0.163 0.000 0.943 260 D HN 0.365 nan 8.370 nan 0.000 0.488 261 K N -0.884 119.410 120.400 -0.176 0.000 2.603 261 K HA 0.128 4.454 4.320 0.009 0.000 0.205 261 K C 1.129 177.679 176.600 -0.084 0.000 1.500 261 K CA -0.093 56.116 56.287 -0.130 0.000 1.059 261 K CB 0.600 33.002 32.500 -0.163 0.000 1.416 261 K HN 0.021 nan 8.250 nan 0.000 0.562 262 I N 2.393 122.907 120.570 -0.093 0.000 3.079 262 I HA 0.116 4.291 4.170 0.009 0.000 0.295 262 I C 0.464 176.578 176.117 -0.005 0.000 1.094 262 I CA -0.442 60.848 61.300 -0.016 0.000 1.295 262 I CB 0.667 38.682 38.000 0.026 0.000 1.443 262 I HN 0.008 nan 8.210 nan 0.000 0.607 276 E N 0.606 120.783 120.200 -0.038 0.000 2.263 276 E HA 0.301 4.657 4.350 0.009 0.000 0.264 276 E C 0.221 176.784 176.600 -0.061 0.000 0.923 276 E CA -0.516 55.853 56.400 -0.051 0.000 0.802 276 E CB 2.600 32.254 29.700 -0.076 0.000 1.228 276 E HN 0.349 nan 8.360 nan 0.000 0.417 277 V N 3.142 123.027 119.914 -0.048 0.000 2.270 277 V HA -0.164 3.962 4.120 0.009 0.000 0.245 277 V C 1.817 177.856 176.094 -0.092 0.000 1.043 277 V CA 2.730 65.015 62.300 -0.024 0.000 1.014 277 V CB -0.490 31.351 31.823 0.029 0.000 0.645 277 V HN 0.804 nan 8.190 nan 0.000 0.447 278 A N -0.151 122.551 122.820 -0.195 0.000 1.902 278 A HA -0.106 4.219 4.320 0.009 0.000 0.217 278 A C 2.140 179.369 177.584 -0.592 0.000 1.181 278 A CA 2.119 53.929 52.037 -0.379 0.000 0.623 278 A CB -0.658 18.067 19.000 -0.458 0.000 0.818 278 A HN 0.630 nan 8.150 nan 0.000 0.443 279 I N -1.423 118.822 120.570 -0.542 0.000 2.546 279 I HA -0.154 4.021 4.170 0.009 0.000 0.255 279 I C 2.636 178.664 176.117 -0.149 0.000 1.163 279 I CA 1.175 62.212 61.300 -0.437 0.000 1.457 279 I CB -0.248 37.595 38.000 -0.262 0.000 1.092 279 I HN 0.337 nan 8.210 nan 0.000 0.434 280 R N 1.202 121.642 120.500 -0.100 0.000 2.115 280 R HA -0.050 4.295 4.340 0.009 0.000 0.226 280 R C 2.229 178.541 176.300 0.020 0.000 1.100 280 R CA 1.056 57.145 56.100 -0.019 0.000 0.980 280 R CB 0.040 30.337 30.300 -0.005 0.000 0.875 280 R HN 0.286 nan 8.270 nan 0.000 0.445 281 I N -0.316 120.261 120.570 0.012 0.000 2.233 281 I HA -0.230 3.945 4.170 0.009 0.000 0.243 281 I C 1.904 178.078 176.117 0.096 0.000 1.093 281 I CA 0.904 62.255 61.300 0.086 0.000 1.380 281 I CB -0.277 37.794 38.000 0.119 0.000 1.067 281 I HN 0.143 nan 8.210 nan 0.000 0.413 282 F N 1.632 121.479 119.950 -0.173 0.000 2.095 282 F HA -0.292 4.241 4.527 0.010 0.000 0.298 282 F C 2.596 178.398 175.800 0.004 0.000 1.104 282 F CA 1.824 59.722 58.000 -0.171 0.000 1.232 282 F CB -0.292 38.531 39.000 -0.295 0.000 0.987 282 F HN 0.028 nan 8.300 nan 0.000 0.475 283 Q N -0.607 119.287 119.800 0.157 0.000 2.437 283 Q HA -0.065 4.280 4.340 0.009 0.000 0.210 283 Q C 2.257 178.323 176.000 0.111 0.000 0.972 283 Q CA 0.826 56.708 55.803 0.132 0.000 0.903 283 Q CB -0.391 28.421 28.738 0.124 0.000 0.967 283 Q HN 0.569 nan 8.270 nan 0.000 0.486 284 G N -0.756 108.101 108.800 0.095 0.000 2.426 284 G HA2 -0.185 3.781 3.960 0.009 0.000 0.214 284 G HA3 -0.185 3.781 3.960 0.009 0.000 0.214 284 G C 1.337 176.321 174.900 0.140 0.000 1.156 284 G CA 0.479 45.661 45.100 0.137 0.000 0.802 284 G HN 0.378 nan 8.290 nan 0.000 0.534 285 C N 0.180 119.513 119.300 0.055 0.000 2.440 285 C HA 0.002 4.467 4.460 0.009 0.000 0.278 285 C C 2.849 177.818 174.990 -0.035 0.000 1.295 285 C CA 0.686 59.714 59.018 0.015 0.000 1.738 285 C CB -0.794 26.953 27.740 0.010 0.000 1.987 285 C HN 0.492 nan 8.230 nan 0.000 0.492 286 Q N -0.082 119.683 119.800 -0.058 0.000 1.985 286 Q HA -0.267 4.079 4.340 0.009 0.000 0.207 286 Q C 2.049 178.050 176.000 0.002 0.000 0.996 286 Q CA 2.181 57.978 55.803 -0.010 0.000 0.851 286 Q CB -0.512 28.270 28.738 0.072 0.000 0.921 286 Q HN 0.778 nan 8.270 nan 0.000 0.418 287 F N 1.406 121.349 119.950 -0.013 0.000 2.202 287 F HA -0.234 4.298 4.527 0.009 0.000 0.301 287 F C 2.282 178.048 175.800 -0.057 0.000 1.082 287 F CA 1.458 59.452 58.000 -0.011 0.000 1.313 287 F CB 0.008 39.031 39.000 0.039 0.000 1.024 287 F HN -0.073 nan 8.300 nan 0.000 0.495 288 R N 0.660 121.025 120.500 -0.226 0.000 2.075 288 R HA -0.061 4.284 4.340 0.009 0.000 0.232 288 R C 2.129 178.235 176.300 -0.324 0.000 1.126 288 R CA 2.021 57.946 56.100 -0.292 0.000 0.963 288 R CB -1.194 29.078 30.300 -0.045 0.000 0.858 288 R HN 0.265 nan 8.270 nan 0.000 0.435 289 S N -0.352 115.189 115.700 -0.264 0.000 2.406 289 S HA -0.032 4.443 4.470 0.009 0.000 0.228 289 S C 1.818 176.198 174.600 -0.366 0.000 1.020 289 S CA 1.072 59.095 58.200 -0.295 0.000 0.965 289 S CB -0.106 62.934 63.200 -0.266 0.000 0.798 289 S HN 0.156 nan 8.310 nan 0.000 0.488 290 V N 2.028 121.681 119.914 -0.434 0.000 2.490 290 V HA -0.192 3.933 4.120 0.009 0.000 0.250 290 V C 2.198 178.038 176.094 -0.425 0.000 1.061 290 V CA 1.624 63.621 62.300 -0.505 0.000 1.064 290 V CB -0.664 30.711 31.823 -0.746 0.000 0.670 290 V HN 0.521 nan 8.190 nan 0.000 0.461 291 E N 0.464 120.377 120.200 -0.478 0.000 2.107 291 E HA -0.118 4.237 4.350 0.009 0.000 0.191 291 E C 2.361 178.823 176.600 -0.230 0.000 0.982 291 E CA 1.160 57.342 56.400 -0.364 0.000 0.809 291 E CB -0.333 29.116 29.700 -0.419 0.000 0.756 291 E HN 0.601 nan 8.360 nan 0.000 0.459 292 A N 1.114 123.794 122.820 -0.232 0.000 1.902 292 A HA -0.139 4.187 4.320 0.009 0.000 0.217 292 A C 2.507 180.007 177.584 -0.141 0.000 1.181 292 A CA 1.078 53.022 52.037 -0.155 0.000 0.623 292 A CB -0.661 18.215 19.000 -0.208 0.000 0.818 292 A HN 0.110 nan 8.150 nan 0.000 0.443 293 V N 0.315 120.098 119.914 -0.219 0.000 2.343 293 V HA -0.339 3.786 4.120 0.009 0.000 0.247 293 V C 2.618 178.634 176.094 -0.130 0.000 1.051 293 V CA 2.304 64.486 62.300 -0.197 0.000 1.036 293 V CB -0.979 30.697 31.823 -0.245 0.000 0.654 293 V HN 0.688 nan 8.190 nan 0.000 0.451 294 Q N -0.413 119.304 119.800 -0.137 0.000 2.167 294 Q HA -0.218 4.128 4.340 0.009 0.000 0.202 294 Q C 2.156 178.097 176.000 -0.098 0.000 0.970 294 Q CA 1.587 57.327 55.803 -0.105 0.000 0.855 294 Q CB -0.162 28.510 28.738 -0.110 0.000 0.911 294 Q HN 0.716 nan 8.270 nan 0.000 0.438 295 E N 0.704 120.849 120.200 -0.092 0.000 2.076 295 E HA -0.081 4.274 4.350 0.009 0.000 0.190 295 E C 2.009 178.529 176.600 -0.134 0.000 0.979 295 E CA 0.641 56.957 56.400 -0.140 0.000 0.807 295 E CB 0.045 29.714 29.700 -0.052 0.000 0.761 295 E HN 0.318 nan 8.360 nan 0.000 0.454 296 I N 1.111 121.719 120.570 0.064 0.000 2.226 296 I HA -0.234 3.942 4.170 0.009 0.000 0.245 296 I C 2.356 178.488 176.117 0.025 0.000 1.100 296 I CA 1.044 62.435 61.300 0.153 0.000 1.374 296 I CB -0.387 37.677 38.000 0.107 0.000 1.057 296 I HN 0.094 nan 8.210 nan 0.000 0.413 297 T N -0.057 114.474 114.554 -0.038 0.000 2.759 297 T HA -0.239 4.116 4.350 0.009 0.000 0.269 297 T C 1.829 176.490 174.700 -0.064 0.000 1.042 297 T CA 1.465 63.533 62.100 -0.053 0.000 1.140 297 T CB -0.211 68.636 68.868 -0.035 0.000 0.864 297 T HN 0.401 nan 8.240 nan 0.000 0.455 298 E N -0.564 119.591 120.200 -0.076 0.000 2.107 298 E HA -0.111 4.244 4.350 0.009 0.000 0.191 298 E C 1.937 178.485 176.600 -0.087 0.000 0.982 298 E CA 0.602 56.951 56.400 -0.085 0.000 0.809 298 E CB -0.105 29.523 29.700 -0.119 0.000 0.756 298 E HN 0.581 nan 8.360 nan 0.000 0.459 299 Y N 0.977 121.137 120.300 -0.234 0.000 2.181 299 Y HA -0.180 4.376 4.550 0.011 0.000 0.288 299 Y C 1.960 177.762 175.900 -0.162 0.000 1.146 299 Y CA 1.393 59.372 58.100 -0.202 0.000 1.164 299 Y CB -0.632 37.727 38.460 -0.168 0.000 0.982 299 Y HN 0.066 nan 8.280 nan 0.000 0.515 300 A N 0.832 123.460 122.820 -0.320 0.000 1.859 300 A HA -0.303 4.022 4.320 0.009 0.000 0.217 300 A C 2.230 179.512 177.584 -0.503 0.000 1.198 300 A CA 2.487 54.138 52.037 -0.644 0.000 0.629 300 A CB -0.788 17.711 19.000 -0.835 0.000 0.830 300 A HN 0.548 nan 8.150 nan 0.000 0.446 301 K N 0.350 120.635 120.400 -0.191 0.000 2.173 301 K HA -0.188 4.137 4.320 0.009 0.000 0.207 301 K C 2.150 178.750 176.600 -0.000 0.000 1.046 301 K CA 1.767 58.076 56.287 0.036 0.000 0.929 301 K CB -0.329 32.195 32.500 0.039 0.000 0.720 301 K HN 0.698 nan 8.250 nan 0.000 0.453 302 S N 0.698 116.333 115.700 -0.107 0.000 2.522 302 S HA 0.014 4.490 4.470 0.009 0.000 0.227 302 S C 0.828 175.438 174.600 0.017 0.000 0.986 302 S CA -0.044 58.134 58.200 -0.037 0.000 0.929 302 S CB -0.411 62.725 63.200 -0.106 0.000 0.769 302 S HN 0.140 nan 8.310 nan 0.000 0.529 303 I N 3.333 123.825 120.570 -0.131 0.000 2.483 303 I HA 0.205 4.380 4.170 0.009 0.000 0.291 303 I C -2.439 173.720 176.117 0.070 0.000 1.112 303 I CA -2.191 59.069 61.300 -0.067 0.000 1.350 303 I CB 0.079 37.966 38.000 -0.189 0.000 1.419 303 I HN -0.053 nan 8.210 nan 0.000 0.523 304 P HA -0.098 nan 4.420 nan 0.000 0.251 304 P C 0.929 178.265 177.300 0.060 0.000 1.154 304 P CA 1.086 64.210 63.100 0.040 0.000 0.805 304 P CB 0.234 31.931 31.700 -0.005 0.000 0.759 305 G N 3.069 111.908 108.800 0.064 0.000 2.284 305 G HA2 -0.358 3.607 3.960 0.009 0.000 0.216 305 G HA3 -0.358 3.607 3.960 0.009 0.000 0.216 305 G C 0.878 175.829 174.900 0.085 0.000 1.009 305 G CA 0.093 45.229 45.100 0.059 0.000 0.625 305 G HN 0.470 nan 8.290 nan 0.000 0.501 306 F N 2.555 122.493 119.950 -0.019 0.000 2.120 306 F HA -0.077 4.457 4.527 0.011 0.000 0.300 306 F C 2.753 178.542 175.800 -0.017 0.000 1.095 306 F CA 3.296 61.283 58.000 -0.020 0.000 1.249 306 F CB -0.164 38.815 39.000 -0.034 0.000 0.995 306 F HN 0.494 nan 8.300 nan 0.000 0.480 307 V N -1.490 118.451 119.914 0.045 0.000 2.667 307 V HA -0.171 3.954 4.120 0.009 0.000 0.252 307 V C 1.789 177.817 176.094 -0.111 0.000 1.065 307 V CA 1.914 64.178 62.300 -0.060 0.000 1.083 307 V CB -1.059 30.789 31.823 0.041 0.000 0.692 307 V HN 0.335 nan 8.190 nan 0.000 0.468 308 N N 0.950 119.604 118.700 -0.076 0.000 2.459 308 N HA 0.139 4.885 4.740 0.009 0.000 0.181 308 N C 0.747 176.197 175.510 -0.101 0.000 1.046 308 N CA 0.496 53.505 53.050 -0.069 0.000 0.904 308 N CB -0.354 38.111 38.487 -0.037 0.000 0.964 308 N HN 0.500 nan 8.380 nan 0.000 0.444 309 L N 0.840 121.963 121.223 -0.167 0.000 2.474 309 L HA 0.049 4.395 4.340 0.009 0.000 0.259 309 L C 0.747 177.515 176.870 -0.171 0.000 1.232 309 L CA -0.537 54.197 54.840 -0.177 0.000 0.821 309 L CB 0.147 42.050 42.059 -0.260 0.000 1.108 309 L HN -0.003 nan 8.230 nan 0.000 0.495 310 D N 0.063 120.386 120.400 -0.127 0.000 2.525 310 D HA -0.064 4.581 4.640 0.009 0.000 0.235 310 D C 0.811 177.036 176.300 -0.125 0.000 1.137 310 D CA -0.166 53.775 54.000 -0.099 0.000 0.868 310 D CB 0.802 41.560 40.800 -0.069 0.000 1.180 310 D HN 0.347 nan 8.370 nan 0.000 0.465 311 L N 4.276 125.442 121.223 -0.095 0.000 2.131 311 L HA -0.133 4.212 4.340 0.009 0.000 0.210 311 L C 1.556 178.384 176.870 -0.069 0.000 1.092 311 L CA 1.647 56.432 54.840 -0.091 0.000 0.759 311 L CB -0.724 41.302 42.059 -0.056 0.000 0.903 311 L HN 0.536 nan 8.230 nan 0.000 0.435 312 N N -0.283 118.388 118.700 -0.048 0.000 2.171 312 N HA -0.150 4.596 4.740 0.009 0.000 0.184 312 N C 1.261 176.761 175.510 -0.017 0.000 1.021 312 N CA 1.547 54.585 53.050 -0.021 0.000 0.854 312 N CB -0.123 38.358 38.487 -0.011 0.000 0.994 312 N HN 0.417 nan 8.380 nan 0.000 0.426 313 D N 0.929 121.302 120.400 -0.045 0.000 2.224 313 D HA -0.085 4.561 4.640 0.009 0.000 0.205 313 D C 1.825 178.090 176.300 -0.057 0.000 0.965 313 D CA 0.527 54.507 54.000 -0.035 0.000 0.852 313 D CB -0.112 40.657 40.800 -0.052 0.000 0.947 313 D HN 0.324 nan 8.370 nan 0.000 0.494 314 Q N 0.174 119.872 119.800 -0.169 0.000 2.124 314 Q HA -0.110 4.236 4.340 0.009 0.000 0.202 314 Q C 2.101 178.126 176.000 0.042 0.000 0.977 314 Q CA 0.884 56.499 55.803 -0.314 0.000 0.850 314 Q CB 0.257 28.755 28.738 -0.400 0.000 0.901 314 Q HN 0.108 nan 8.270 nan 0.000 0.429 315 V N -0.389 119.547 119.914 0.036 0.000 2.283 315 V HA -0.219 3.907 4.120 0.009 0.000 0.243 315 V C 2.144 178.310 176.094 0.119 0.000 1.039 315 V CA 2.051 64.399 62.300 0.081 0.000 1.016 315 V CB -0.780 31.071 31.823 0.046 0.000 0.650 315 V HN 0.419 nan 8.190 nan 0.000 0.449 316 T N 0.958 115.586 114.554 0.122 0.000 2.665 316 T HA -0.220 4.135 4.350 0.009 0.000 0.268 316 T C 1.891 176.754 174.700 0.271 0.000 1.035 316 T CA 1.864 64.084 62.100 0.200 0.000 1.151 316 T CB -0.394 68.561 68.868 0.146 0.000 0.862 316 T HN 0.277 nan 8.240 nan 0.000 0.438 317 L N 0.196 121.548 121.223 0.216 0.000 2.012 317 L HA -0.094 4.252 4.340 0.009 0.000 0.210 317 L C 2.603 179.600 176.870 0.212 0.000 1.073 317 L CA 1.297 56.279 54.840 0.235 0.000 0.748 317 L CB -0.688 41.561 42.059 0.318 0.000 0.891 317 L HN 0.244 nan 8.230 nan 0.000 0.431 318 L N -0.155 121.191 121.223 0.204 0.000 2.042 318 L HA -0.259 4.086 4.340 0.009 0.000 0.210 318 L C 2.796 179.697 176.870 0.052 0.000 1.076 318 L CA 1.393 56.295 54.840 0.104 0.000 0.749 318 L CB -0.518 41.603 42.059 0.104 0.000 0.893 318 L HN 0.282 nan 8.230 nan 0.000 0.432 319 K N -0.386 120.052 120.400 0.064 0.000 2.074 319 K HA -0.232 4.094 4.320 0.009 0.000 0.209 319 K C 1.935 178.465 176.600 -0.118 0.000 1.048 319 K CA 1.889 58.148 56.287 -0.047 0.000 0.926 319 K CB -0.108 32.354 32.500 -0.063 0.000 0.713 319 K HN 0.269 nan 8.250 nan 0.000 0.444 320 Y N -1.299 119.030 120.300 0.048 0.000 2.497 320 Y HA 0.156 4.711 4.550 0.008 0.000 0.265 320 Y C 2.170 178.088 175.900 0.030 0.000 1.111 320 Y CA 0.627 58.758 58.100 0.052 0.000 1.288 320 Y CB 0.501 38.989 38.460 0.045 0.000 1.082 320 Y HN 0.156 nan 8.280 nan 0.000 0.536 321 G N -1.270 107.611 108.800 0.136 0.000 2.796 321 G HA2 -0.050 3.915 3.960 0.009 0.000 0.210 321 G HA3 -0.050 3.915 3.960 0.009 0.000 0.210 321 G C 1.647 176.525 174.900 -0.037 0.000 1.146 321 G CA 0.406 45.532 45.100 0.044 0.000 0.779 321 G HN 0.177 nan 8.290 nan 0.000 0.535 322 V N 0.964 120.836 119.914 -0.070 0.000 2.231 322 V HA -0.282 3.843 4.120 0.009 0.000 0.248 322 V C 2.536 178.431 176.094 -0.331 0.000 1.054 322 V CA 2.567 64.746 62.300 -0.202 0.000 1.015 322 V CB -0.590 31.075 31.823 -0.264 0.000 0.638 322 V HN 0.504 nan 8.190 nan 0.000 0.444 323 H N -0.401 118.523 119.070 -0.243 0.000 2.357 323 H HA -0.119 4.443 4.556 0.009 0.000 0.301 323 H C 2.325 177.405 175.328 -0.414 0.000 1.082 323 H CA 1.773 57.571 56.048 -0.415 0.000 1.342 323 H CB -0.064 29.520 29.762 -0.297 0.000 1.389 323 H HN 0.521 nan 8.280 nan 0.000 0.511 324 E N 0.260 120.412 120.200 -0.080 0.000 2.097 324 E HA -0.193 4.163 4.350 0.009 0.000 0.196 324 E C 2.036 178.552 176.600 -0.140 0.000 1.000 324 E CA 1.457 57.814 56.400 -0.072 0.000 0.804 324 E CB -0.102 29.573 29.700 -0.042 0.000 0.740 324 E HN 0.493 nan 8.360 nan 0.000 0.454 325 I N 0.711 121.179 120.570 -0.169 0.000 2.202 325 I HA -0.258 3.917 4.170 0.009 0.000 0.242 325 I C 2.422 178.409 176.117 -0.217 0.000 1.091 325 I CA 0.883 62.082 61.300 -0.169 0.000 1.368 325 I CB -0.266 37.653 38.000 -0.136 0.000 1.058 325 I HN 0.109 nan 8.210 nan 0.000 0.410 326 I N 0.107 120.478 120.570 -0.332 0.000 2.151 326 I HA -0.347 3.829 4.170 0.009 0.000 0.243 326 I C 2.443 178.407 176.117 -0.256 0.000 1.080 326 I CA 1.815 62.887 61.300 -0.379 0.000 1.339 326 I CB -0.356 37.292 38.000 -0.587 0.000 1.039 326 I HN 0.200 nan 8.210 nan 0.000 0.409 327 Y N 0.461 120.672 120.300 -0.149 0.000 2.373 327 Y HA -0.122 4.432 4.550 0.008 0.000 0.293 327 Y C 2.776 178.644 175.900 -0.053 0.000 1.129 327 Y CA 0.870 58.884 58.100 -0.142 0.000 1.226 327 Y CB -1.474 36.835 38.460 -0.251 0.000 1.000 327 Y HN 0.147 nan 8.280 nan 0.000 0.549 328 T N -0.177 114.404 114.554 0.044 0.000 2.737 328 T HA -0.170 4.186 4.350 0.009 0.000 0.265 328 T C 1.944 176.635 174.700 -0.015 0.000 1.038 328 T CA 1.577 63.674 62.100 -0.005 0.000 1.144 328 T CB -0.299 68.569 68.868 -0.000 0.000 0.866 328 T HN 0.267 nan 8.240 nan 0.000 0.434 329 M N 0.393 119.964 119.600 -0.047 0.000 2.419 329 M HA 0.132 4.617 4.480 0.009 0.000 0.264 329 M C 2.061 178.334 176.300 -0.046 0.000 1.082 329 M CA 0.590 55.846 55.300 -0.073 0.000 1.119 329 M CB -0.328 32.133 32.600 -0.231 0.000 1.398 329 M HN 0.122 nan 8.290 nan 0.000 0.453 330 L N 0.866 122.074 121.223 -0.024 0.000 2.201 330 L HA -0.020 4.325 4.340 0.009 0.000 0.212 330 L C 2.459 179.328 176.870 -0.000 0.000 1.105 330 L CA 1.553 56.385 54.840 -0.013 0.000 0.775 330 L CB -0.753 41.322 42.059 0.026 0.000 0.913 330 L HN 0.187 nan 8.230 nan 0.000 0.440 331 A N -1.268 121.572 122.820 0.034 0.000 1.877 331 A HA -0.209 4.116 4.320 0.009 0.000 0.216 331 A C 2.342 179.964 177.584 0.064 0.000 1.186 331 A CA 1.917 53.978 52.037 0.040 0.000 0.620 331 A CB -1.031 17.990 19.000 0.035 0.000 0.822 331 A HN 0.500 nan 8.150 nan 0.000 0.443 332 S N 0.068 115.813 115.700 0.075 0.000 2.428 332 S HA -0.167 4.309 4.470 0.009 0.000 0.240 332 S C 1.376 176.022 174.600 0.076 0.000 1.036 332 S CA 1.653 59.901 58.200 0.080 0.000 1.009 332 S CB -0.489 62.754 63.200 0.073 0.000 0.803 332 S HN 0.534 nan 8.310 nan 0.000 0.486 333 L N -0.402 120.857 121.223 0.061 0.000 2.628 333 L HA 0.325 4.670 4.340 0.009 0.000 0.229 333 L C 0.400 177.342 176.870 0.121 0.000 1.137 333 L CA 0.004 54.893 54.840 0.083 0.000 0.909 333 L CB -0.403 41.685 42.059 0.049 0.000 1.137 333 L HN 0.248 nan 8.230 nan 0.000 0.470 334 M N 0.189 119.858 119.600 0.115 0.000 2.761 334 M HA 0.409 4.894 4.480 0.009 0.000 0.305 334 M C -0.843 175.590 176.300 0.221 0.000 1.235 334 M CA -0.625 54.785 55.300 0.183 0.000 0.850 334 M CB 2.230 34.883 32.600 0.088 0.000 1.744 334 M HN 0.036 nan 8.290 nan 0.000 0.480 335 N N -0.843 118.037 118.700 0.300 0.000 2.853 335 N HA 0.331 5.076 4.740 0.009 0.000 0.258 335 N C -0.370 175.285 175.510 0.242 0.000 1.444 335 N CA -1.078 52.105 53.050 0.223 0.000 0.837 335 N CB 0.604 39.205 38.487 0.190 0.000 1.489 335 N HN 0.632 nan 8.380 nan 0.000 0.529 336 K N -1.127 119.360 120.400 0.146 0.000 2.160 336 K HA -0.192 4.134 4.320 0.009 0.000 0.206 336 K C -0.300 176.308 176.600 0.014 0.000 1.047 336 K CA 1.986 58.329 56.287 0.093 0.000 0.930 336 K CB -0.498 32.030 32.500 0.045 0.000 0.720 336 K HN 0.703 nan 8.250 nan 0.000 0.450 337 D N -0.038 120.403 120.400 0.069 0.000 2.463 337 D HA 0.238 4.883 4.640 0.009 0.000 0.224 337 D C 0.501 176.855 176.300 0.090 0.000 1.174 337 D CA 0.060 54.071 54.000 0.019 0.000 0.829 337 D CB 0.862 41.699 40.800 0.062 0.000 0.993 337 D HN 0.388 nan 8.370 nan 0.000 0.497 338 G N -0.614 108.276 108.800 0.149 0.000 2.321 338 G HA2 0.331 4.297 3.960 0.009 0.000 0.298 338 G HA3 0.331 4.297 3.960 0.009 0.000 0.298 338 G C -2.239 172.711 174.900 0.084 0.000 1.385 338 G CA -0.422 44.668 45.100 -0.016 0.000 0.856 338 G HN 0.192 nan 8.290 nan 0.000 0.584 339 V N 0.523 120.234 119.914 -0.338 0.000 2.789 339 V HA 0.738 4.863 4.120 0.009 0.000 0.311 339 V C -0.094 175.843 176.094 -0.261 0.000 1.073 339 V CA -0.956 61.260 62.300 -0.139 0.000 0.921 339 V CB 1.605 33.388 31.823 -0.065 0.000 1.009 339 V HN 0.827 nan 8.190 nan 0.000 0.426 340 L N 6.821 128.080 121.223 0.060 0.000 2.416 340 L HA 0.463 4.808 4.340 0.009 0.000 0.272 340 L C 0.183 177.105 176.870 0.087 0.000 1.161 340 L CA 0.109 55.050 54.840 0.169 0.000 0.845 340 L CB 0.978 43.165 42.059 0.214 0.000 1.119 340 L HN 0.677 nan 8.230 nan 0.000 0.464 341 I N -0.491 120.145 120.570 0.109 0.000 3.067 341 I HA 0.435 4.611 4.170 0.009 0.000 0.312 341 I C 0.520 176.703 176.117 0.110 0.000 1.073 341 I CA -0.848 60.511 61.300 0.098 0.000 1.016 341 I CB 1.929 39.992 38.000 0.107 0.000 1.227 341 I HN 0.609 nan 8.210 nan 0.000 0.456 342 S N 2.058 117.820 115.700 0.103 0.000 3.447 342 S HA -0.220 4.255 4.470 0.009 0.000 0.371 342 S C 0.595 175.247 174.600 0.088 0.000 0.951 342 S CA 1.589 59.849 58.200 0.099 0.000 1.269 342 S CB -1.569 61.691 63.200 0.100 0.000 0.919 342 S HN 1.047 nan 8.310 nan 0.000 0.516 343 E N -1.637 118.608 120.200 0.076 0.000 3.070 343 E HA -0.260 4.095 4.350 0.009 0.000 0.285 343 E C 0.977 177.621 176.600 0.074 0.000 0.972 343 E CA 0.931 57.370 56.400 0.065 0.000 0.915 343 E CB -1.784 27.951 29.700 0.057 0.000 1.466 343 E HN 1.848 nan 8.360 nan 0.000 0.432 344 G N -0.472 108.385 108.800 0.094 0.000 2.176 344 G HA2 -0.384 3.581 3.960 0.009 0.000 0.232 344 G HA3 -0.384 3.581 3.960 0.009 0.000 0.232 344 G C 0.667 175.639 174.900 0.121 0.000 0.986 344 G CA 0.480 45.647 45.100 0.111 0.000 0.643 344 G HN 0.356 nan 8.290 nan 0.000 0.522 345 Q N 0.002 119.870 119.800 0.113 0.000 2.167 345 Q HA 0.228 4.574 4.340 0.009 0.000 0.202 345 Q C 1.652 177.752 176.000 0.167 0.000 0.970 345 Q CA 1.221 57.095 55.803 0.118 0.000 0.855 345 Q CB 0.082 28.877 28.738 0.095 0.000 0.911 345 Q HN 0.699 nan 8.270 nan 0.000 0.438 346 G N -0.605 108.309 108.800 0.190 0.000 2.816 346 G HA2 0.547 4.512 3.960 0.009 0.000 0.288 346 G HA3 0.547 4.512 3.960 0.009 0.000 0.288 346 G C -1.870 173.211 174.900 0.302 0.000 1.334 346 G CA -0.570 44.682 45.100 0.254 0.000 0.978 346 G HN 0.105 nan 8.290 nan 0.000 0.493 347 F N 0.283 120.305 119.950 0.120 0.000 2.653 347 F HA 0.616 5.149 4.527 0.010 0.000 0.327 347 F C -0.562 175.303 175.800 0.109 0.000 1.195 347 F CA -0.909 57.152 58.000 0.102 0.000 0.993 347 F CB 2.111 41.150 39.000 0.065 0.000 1.259 347 F HN 0.452 nan 8.300 nan 0.000 0.478 348 M N 6.534 125.951 119.600 -0.305 0.000 2.180 348 M HA 0.382 4.867 4.480 0.009 0.000 0.350 348 M C -0.160 175.966 176.300 -0.289 0.000 1.125 348 M CA -0.389 54.839 55.300 -0.121 0.000 1.031 348 M CB 1.305 33.947 32.600 0.069 0.000 1.623 348 M HN 0.762 nan 8.290 nan 0.000 0.451 349 T N 1.213 115.745 114.554 -0.037 0.000 2.900 349 T HA 0.167 4.523 4.350 0.009 0.000 0.307 349 T C 0.902 175.601 174.700 -0.003 0.000 1.065 349 T CA -0.425 61.681 62.100 0.010 0.000 1.105 349 T CB 0.903 69.871 68.868 0.167 0.000 0.979 349 T HN 0.932 nan 8.240 nan 0.000 0.544 350 R N 0.368 120.755 120.500 -0.189 0.000 2.148 350 R HA -0.075 4.270 4.340 0.009 0.000 0.223 350 R C 2.032 178.216 176.300 -0.192 0.000 1.088 350 R CA 1.178 56.994 56.100 -0.474 0.000 0.985 350 R CB -0.171 29.492 30.300 -1.061 0.000 0.880 350 R HN 0.815 nan 8.270 nan 0.000 0.451 351 E N -0.111 120.060 120.200 -0.049 0.000 2.107 351 E HA -0.154 4.201 4.350 0.009 0.000 0.191 351 E C 1.376 178.050 176.600 0.123 0.000 0.982 351 E CA 1.007 57.426 56.400 0.031 0.000 0.809 351 E CB -0.295 29.446 29.700 0.069 0.000 0.756 351 E HN 0.322 nan 8.360 nan 0.000 0.459 352 F N 0.725 120.690 119.950 0.025 0.000 2.075 352 F HA -0.114 4.418 4.527 0.008 0.000 0.297 352 F C 1.770 177.616 175.800 0.076 0.000 1.113 352 F CA 1.429 59.459 58.000 0.050 0.000 1.218 352 F CB -0.545 38.488 39.000 0.055 0.000 0.984 352 F HN 0.019 nan 8.300 nan 0.000 0.472 353 L N 0.295 121.507 121.223 -0.018 0.000 2.081 353 L HA -0.277 4.068 4.340 0.009 0.000 0.212 353 L C 2.553 179.424 176.870 0.001 0.000 1.080 353 L CA 1.961 56.780 54.840 -0.035 0.000 0.754 353 L CB -0.759 41.364 42.059 0.106 0.000 0.893 353 L HN 0.173 nan 8.230 nan 0.000 0.433 354 K N 0.091 120.491 120.400 -0.000 0.000 2.211 354 K HA -0.138 4.187 4.320 0.009 0.000 0.203 354 K C 1.996 178.600 176.600 0.007 0.000 1.050 354 K CA 1.318 57.615 56.287 0.017 0.000 0.945 354 K CB 0.038 32.534 32.500 -0.007 0.000 0.732 354 K HN 0.301 nan 8.250 nan 0.000 0.451 355 S N 0.289 115.968 115.700 -0.035 0.000 2.701 355 S HA 0.117 4.592 4.470 0.009 0.000 0.220 355 S C 0.474 175.026 174.600 -0.079 0.000 0.954 355 S CA -0.493 57.686 58.200 -0.035 0.000 0.936 355 S CB -0.334 62.867 63.200 0.001 0.000 0.777 355 S HN 0.147 nan 8.310 nan 0.000 0.518 356 L N 2.773 123.949 121.223 -0.079 0.000 2.416 356 L HA 0.296 4.641 4.340 0.009 0.000 0.272 356 L C 1.221 178.114 176.870 0.039 0.000 1.161 356 L CA -0.686 54.122 54.840 -0.054 0.000 0.845 356 L CB 0.463 42.539 42.059 0.028 0.000 1.119 356 L HN 0.323 nan 8.230 nan 0.000 0.464 357 R N 3.762 124.281 120.500 0.031 0.000 2.566 357 R HA -0.053 4.292 4.340 0.009 0.000 0.273 357 R C -0.486 175.885 176.300 0.117 0.000 0.981 357 R CA 0.125 56.263 56.100 0.063 0.000 1.091 357 R CB 0.343 30.676 30.300 0.055 0.000 0.924 357 R HN 0.550 nan 8.270 nan 0.000 0.411 358 K N 5.866 126.300 120.400 0.057 0.000 2.382 358 K HA 0.152 4.477 4.320 0.009 0.000 0.275 358 K C -1.761 174.823 176.600 -0.025 0.000 1.009 358 K CA -1.285 55.007 56.287 0.009 0.000 0.970 358 K CB 0.531 33.021 32.500 -0.016 0.000 0.934 358 K HN 0.436 nan 8.250 nan 0.000 0.479 359 P HA 0.103 nan 4.420 nan 0.000 0.241 359 P C -0.690 176.367 177.300 -0.405 0.000 1.783 359 P CA -0.070 62.859 63.100 -0.284 0.000 1.052 359 P CB -0.107 31.376 31.700 -0.362 0.000 1.594 360 F N -0.779 119.105 119.950 -0.110 0.000 2.720 360 F HA 0.275 4.807 4.527 0.008 0.000 0.301 360 F C 2.446 178.345 175.800 0.166 0.000 1.103 360 F CA 0.242 58.178 58.000 -0.107 0.000 1.291 360 F CB -0.408 38.446 39.000 -0.244 0.000 1.086 360 F HN 0.016 nan 8.300 nan 0.000 0.592 361 G N 0.570 109.520 108.800 0.248 0.000 2.469 361 G HA2 -0.266 3.699 3.960 0.009 0.000 0.219 361 G HA3 -0.266 3.699 3.960 0.009 0.000 0.219 361 G C 0.159 175.198 174.900 0.231 0.000 1.150 361 G CA 1.223 46.445 45.100 0.204 0.000 0.763 361 G HN 0.403 nan 8.290 nan 0.000 0.561 362 D N -0.726 119.800 120.400 0.209 0.000 2.551 362 D HA 0.337 4.982 4.640 0.009 0.000 0.294 362 D C 0.294 176.734 176.300 0.234 0.000 1.201 362 D CA -1.086 53.012 54.000 0.164 0.000 0.941 362 D CB -0.064 40.786 40.800 0.083 0.000 0.995 362 D HN 0.442 nan 8.370 nan 0.000 0.502 363 F N -1.553 118.481 119.950 0.139 0.000 2.767 363 F HA 0.407 4.940 4.527 0.010 0.000 0.323 363 F C 0.817 176.724 175.800 0.178 0.000 1.091 363 F CA -0.442 57.669 58.000 0.185 0.000 1.192 363 F CB 0.458 39.655 39.000 0.329 0.000 1.056 363 F HN -0.030 nan 8.300 nan 0.000 0.571 364 M N 0.080 119.362 119.600 -0.530 0.000 2.279 364 M HA 0.214 4.699 4.480 0.009 0.000 0.299 364 M C 1.604 177.882 176.300 -0.036 0.000 0.970 364 M CA 0.340 55.356 55.300 -0.474 0.000 1.065 364 M CB 0.048 32.279 32.600 -0.616 0.000 1.669 364 M HN 0.172 nan 8.290 nan 0.000 0.582 365 E N 2.188 122.421 120.200 0.056 0.000 2.038 365 E HA -0.100 4.256 4.350 0.009 0.000 0.195 365 E C -0.946 175.725 176.600 0.118 0.000 1.000 365 E CA 1.997 58.487 56.400 0.150 0.000 0.803 365 E CB -1.048 28.698 29.700 0.078 0.000 0.750 365 E HN 0.229 nan 8.360 nan 0.000 0.448 366 P HA -0.115 nan 4.420 nan 0.000 0.230 366 P C 0.567 177.858 177.300 -0.015 0.000 1.158 366 P CA 1.075 64.184 63.100 0.014 0.000 0.769 366 P CB 0.176 31.863 31.700 -0.022 0.000 0.807 367 K N -0.474 119.868 120.400 -0.098 0.000 2.044 367 K HA -0.010 4.315 4.320 0.009 0.000 0.204 367 K C 2.088 178.652 176.600 -0.060 0.000 1.049 367 K CA 0.980 57.159 56.287 -0.180 0.000 0.945 367 K CB -1.169 31.102 32.500 -0.380 0.000 0.724 367 K HN 0.151 nan 8.250 nan 0.000 0.440 368 F N 2.536 122.482 119.950 -0.007 0.000 2.161 368 F HA -0.152 4.379 4.527 0.007 0.000 0.300 368 F C 2.327 178.148 175.800 0.034 0.000 1.089 368 F CA 1.368 59.374 58.000 0.011 0.000 1.282 368 F CB -0.321 38.671 39.000 -0.014 0.000 1.010 368 F HN 0.177 nan 8.300 nan 0.000 0.485 369 E N -0.844 119.490 120.200 0.224 0.000 2.072 369 E HA -0.224 4.132 4.350 0.009 0.000 0.191 369 E C 2.092 178.783 176.600 0.153 0.000 0.985 369 E CA 1.181 57.674 56.400 0.156 0.000 0.801 369 E CB -0.450 29.324 29.700 0.123 0.000 0.750 369 E HN 0.390 nan 8.360 nan 0.000 0.452 370 F N 1.921 121.884 119.950 0.022 0.000 2.069 370 F HA -0.211 4.323 4.527 0.012 0.000 0.298 370 F C 2.212 178.056 175.800 0.072 0.000 1.113 370 F CA 1.533 59.543 58.000 0.017 0.000 1.214 370 F CB -0.613 38.349 39.000 -0.063 0.000 0.978 370 F HN -0.064 nan 8.300 nan 0.000 0.474 371 A N 0.153 122.917 122.820 -0.093 0.000 1.865 371 A HA -0.170 4.155 4.320 0.009 0.000 0.217 371 A C 2.346 179.898 177.584 -0.054 0.000 1.191 371 A CA 2.363 54.324 52.037 -0.127 0.000 0.623 371 A CB -1.496 17.507 19.000 0.004 0.000 0.826 371 A HN 0.297 nan 8.150 nan 0.000 0.444 372 V N 0.372 120.300 119.914 0.024 0.000 2.392 372 V HA -0.253 3.873 4.120 0.009 0.000 0.249 372 V C 2.559 178.639 176.094 -0.023 0.000 1.059 372 V CA 2.213 64.528 62.300 0.026 0.000 1.051 372 V CB -0.634 31.223 31.823 0.057 0.000 0.658 372 V HN 0.433 nan 8.190 nan 0.000 0.455 373 K N -0.622 119.754 120.400 -0.041 0.000 1.991 373 K HA -0.083 4.243 4.320 0.009 0.000 0.207 373 K C 2.051 178.584 176.600 -0.112 0.000 1.045 373 K CA 1.448 57.701 56.287 -0.056 0.000 0.937 373 K CB -0.843 31.648 32.500 -0.015 0.000 0.720 373 K HN 0.426 nan 8.250 nan 0.000 0.438 374 F N 3.304 123.012 119.950 -0.403 0.000 2.069 374 F HA -0.226 4.306 4.527 0.009 0.000 0.298 374 F C 1.808 177.438 175.800 -0.284 0.000 1.113 374 F CA 1.576 59.303 58.000 -0.455 0.000 1.214 374 F CB -0.436 38.037 39.000 -0.879 0.000 0.978 374 F HN 0.094 nan 8.300 nan 0.000 0.474 375 N N 0.665 119.318 118.700 -0.078 0.000 2.334 375 N HA -0.191 4.555 4.740 0.009 0.000 0.187 375 N C 1.802 177.220 175.510 -0.152 0.000 1.016 375 N CA 1.174 54.172 53.050 -0.088 0.000 0.879 375 N CB -0.758 37.724 38.487 -0.007 0.000 0.965 375 N HN 0.429 nan 8.380 nan 0.000 0.438 376 A N 0.471 123.196 122.820 -0.157 0.000 2.070 376 A HA -0.033 4.292 4.320 0.009 0.000 0.220 376 A C 2.158 179.622 177.584 -0.199 0.000 1.159 376 A CA 0.670 52.622 52.037 -0.142 0.000 0.656 376 A CB -0.510 18.423 19.000 -0.112 0.000 0.800 376 A HN 0.262 nan 8.150 nan 0.000 0.453 377 L N -1.024 120.005 121.223 -0.323 0.000 2.376 377 L HA -0.059 4.287 4.340 0.009 0.000 0.219 377 L C 0.248 176.912 176.870 -0.342 0.000 1.133 377 L CA 0.627 55.237 54.840 -0.385 0.000 0.816 377 L CB -0.543 41.153 42.059 -0.605 0.000 0.933 377 L HN 0.482 nan 8.230 nan 0.000 0.449 378 E N 0.584 120.627 120.200 -0.262 0.000 2.320 378 E HA -0.209 4.147 4.350 0.009 0.000 0.234 378 E C -0.397 176.112 176.600 -0.152 0.000 1.183 378 E CA 0.051 56.358 56.400 -0.155 0.000 0.713 378 E CB -1.806 27.846 29.700 -0.080 0.000 1.226 378 E HN 0.443 nan 8.360 nan 0.000 0.382 379 L N 1.156 122.241 121.223 -0.230 0.000 2.375 379 L HA 0.322 4.668 4.340 0.009 0.000 0.271 379 L C 0.923 177.768 176.870 -0.042 0.000 1.107 379 L CA -0.504 54.230 54.840 -0.178 0.000 0.806 379 L CB 0.523 42.416 42.059 -0.275 0.000 1.146 379 L HN 0.134 nan 8.230 nan 0.000 0.447 380 D N -0.932 119.470 120.400 0.004 0.000 2.569 380 D HA 0.138 4.784 4.640 0.009 0.000 0.266 380 D C 0.317 176.569 176.300 -0.080 0.000 1.164 380 D CA -0.635 53.354 54.000 -0.018 0.000 1.071 380 D CB 0.657 41.441 40.800 -0.027 0.000 1.183 380 D HN 0.339 nan 8.370 nan 0.000 0.613 381 D N -0.653 119.704 120.400 -0.071 0.000 2.149 381 D HA -0.179 4.467 4.640 0.009 0.000 0.198 381 D C 2.025 178.038 176.300 -0.478 0.000 0.990 381 D CA 2.038 55.957 54.000 -0.136 0.000 0.839 381 D CB -0.223 40.750 40.800 0.288 0.000 0.948 381 D HN 0.493 nan 8.370 nan 0.000 0.460 382 S N 1.041 116.314 115.700 -0.711 0.000 2.382 382 S HA -0.161 4.314 4.470 0.009 0.000 0.228 382 S C 1.518 175.919 174.600 -0.330 0.000 1.027 382 S CA 1.050 58.765 58.200 -0.808 0.000 0.991 382 S CB -0.155 62.514 63.200 -0.884 0.000 0.823 382 S HN 0.077 nan 8.310 nan 0.000 0.469 383 D N 2.029 122.304 120.400 -0.208 0.000 2.117 383 D HA 0.012 4.658 4.640 0.009 0.000 0.198 383 D C 2.063 178.346 176.300 -0.028 0.000 0.982 383 D CA 1.001 54.960 54.000 -0.068 0.000 0.828 383 D CB -0.461 40.324 40.800 -0.025 0.000 0.967 383 D HN 0.386 nan 8.370 nan 0.000 0.464 384 L N 0.989 122.155 121.223 -0.095 0.000 2.046 384 L HA -0.137 4.209 4.340 0.009 0.000 0.208 384 L C 2.650 179.466 176.870 -0.089 0.000 1.077 384 L CA 1.055 55.887 54.840 -0.014 0.000 0.747 384 L CB -0.474 41.539 42.059 -0.076 0.000 0.896 384 L HN -0.036 nan 8.230 nan 0.000 0.432 385 A N 0.596 123.183 122.820 -0.389 0.000 1.892 385 A HA -0.238 4.088 4.320 0.009 0.000 0.218 385 A C 2.197 179.863 177.584 0.137 0.000 1.188 385 A CA 2.030 53.923 52.037 -0.239 0.000 0.631 385 A CB -0.805 18.088 19.000 -0.178 0.000 0.822 385 A HN 0.420 nan 8.150 nan 0.000 0.447 386 I N -2.249 118.396 120.570 0.125 0.000 2.439 386 I HA -0.155 4.020 4.170 0.009 0.000 0.251 386 I C 2.331 178.590 176.117 0.236 0.000 1.139 386 I CA 1.169 62.583 61.300 0.190 0.000 1.438 386 I CB -0.369 37.727 38.000 0.159 0.000 1.085 386 I HN 0.396 nan 8.210 nan 0.000 0.427 387 F N 2.656 122.662 119.950 0.093 0.000 2.146 387 F HA -0.153 4.379 4.527 0.009 0.000 0.298 387 F C 2.265 178.138 175.800 0.122 0.000 1.096 387 F CA 1.492 59.560 58.000 0.113 0.000 1.275 387 F CB -0.316 38.755 39.000 0.118 0.000 1.008 387 F HN 0.035 nan 8.300 nan 0.000 0.480 388 I N -1.438 119.128 120.570 -0.008 0.000 2.830 388 I HA 0.070 4.246 4.170 0.009 0.000 0.263 388 I C 2.039 178.184 176.117 0.047 0.000 1.230 388 I CA 1.199 62.448 61.300 -0.085 0.000 1.480 388 I CB -0.983 37.040 38.000 0.038 0.000 1.095 388 I HN 0.079 nan 8.210 nan 0.000 0.455 389 A N 1.472 124.382 122.820 0.150 0.000 1.898 389 A HA 0.021 4.346 4.320 0.009 0.000 0.214 389 A C 2.348 179.950 177.584 0.030 0.000 1.183 389 A CA 1.417 53.528 52.037 0.124 0.000 0.622 389 A CB -0.846 18.249 19.000 0.157 0.000 0.824 389 A HN 0.304 nan 8.150 nan 0.000 0.444 390 V N 0.491 120.415 119.914 0.017 0.000 2.407 390 V HA -0.268 3.858 4.120 0.009 0.000 0.248 390 V C 2.400 178.456 176.094 -0.063 0.000 1.055 390 V CA 1.995 64.302 62.300 0.011 0.000 1.049 390 V CB -0.699 31.166 31.823 0.071 0.000 0.662 390 V HN 0.563 nan 8.190 nan 0.000 0.455 391 I N -0.414 120.040 120.570 -0.193 0.000 2.179 391 I HA -0.249 3.927 4.170 0.009 0.000 0.242 391 I C 2.286 178.358 176.117 -0.074 0.000 1.088 391 I CA 1.780 62.966 61.300 -0.191 0.000 1.357 391 I CB -0.343 37.461 38.000 -0.326 0.000 1.051 391 I HN 0.226 nan 8.210 nan 0.000 0.409 392 I N 0.489 121.025 120.570 -0.056 0.000 2.127 392 I HA -0.253 3.922 4.170 0.009 0.000 0.241 392 I C 1.248 177.388 176.117 0.039 0.000 1.075 392 I CA 1.059 62.346 61.300 -0.023 0.000 1.334 392 I CB -0.235 37.704 38.000 -0.101 0.000 1.040 392 I HN 0.146 nan 8.210 nan 0.000 0.405 393 L N 2.166 123.414 121.223 0.042 0.000 2.672 393 L HA 0.111 4.456 4.340 0.009 0.000 0.238 393 L C 0.021 176.925 176.870 0.057 0.000 1.392 393 L CA 0.518 55.409 54.840 0.086 0.000 1.238 393 L CB -1.242 40.872 42.059 0.092 0.000 1.548 393 L HN 0.112 nan 8.230 nan 0.000 0.423 394 S N 0.250 115.976 115.700 0.045 0.000 2.410 394 S HA 0.292 4.768 4.470 0.009 0.000 0.304 394 S C 1.410 176.018 174.600 0.014 0.000 1.095 394 S CA -0.419 57.795 58.200 0.022 0.000 1.089 394 S CB 1.603 64.807 63.200 0.008 0.000 0.968 394 S HN 0.639 nan 8.310 nan 0.000 0.480 395 G N 1.882 110.690 108.800 0.013 0.000 2.625 395 G HA2 -0.112 3.853 3.960 0.009 0.000 0.214 395 G HA3 -0.112 3.853 3.960 0.009 0.000 0.214 395 G C 0.658 175.545 174.900 -0.022 0.000 1.132 395 G CA 0.183 45.283 45.100 0.001 0.000 0.782 395 G HN 0.806 nan 8.290 nan 0.000 0.538 396 D N 0.126 120.506 120.400 -0.032 0.000 2.889 396 D HA 0.102 4.747 4.640 0.009 0.000 0.243 396 D C -0.006 176.229 176.300 -0.109 0.000 1.270 396 D CA -0.450 53.518 54.000 -0.053 0.000 0.838 396 D CB 0.362 41.140 40.800 -0.036 0.000 1.040 396 D HN -0.054 nan 8.370 nan 0.000 0.480 397 R N 1.171 121.586 120.500 -0.142 0.000 2.457 397 R HA 0.391 4.736 4.340 0.009 0.000 0.284 397 R C -2.530 173.577 176.300 -0.323 0.000 1.024 397 R CA -2.076 53.841 56.100 -0.305 0.000 1.025 397 R CB 0.470 30.608 30.300 -0.269 0.000 1.063 397 R HN 0.082 nan 8.270 nan 0.000 0.493 398 P HA 0.076 nan 4.420 nan 0.000 0.267 398 P C 0.508 177.724 177.300 -0.141 0.000 1.209 398 P CA 0.717 63.651 63.100 -0.277 0.000 0.763 398 P CB 0.512 32.055 31.700 -0.262 0.000 0.816 399 G N 2.387 111.153 108.800 -0.057 0.000 2.157 399 G HA2 -0.232 3.734 3.960 0.009 0.000 0.248 399 G HA3 -0.232 3.734 3.960 0.009 0.000 0.248 399 G C 0.000 174.895 174.900 -0.009 0.000 0.979 399 G CA -0.562 44.534 45.100 -0.006 0.000 0.650 399 G HN 0.451 nan 8.290 nan 0.000 0.529 400 L N 0.750 121.954 121.223 -0.032 0.000 2.455 400 L HA 0.275 4.621 4.340 0.009 0.000 0.272 400 L C 2.095 178.956 176.870 -0.016 0.000 1.174 400 L CA -0.475 54.352 54.840 -0.021 0.000 0.869 400 L CB 0.604 42.645 42.059 -0.030 0.000 1.130 400 L HN 0.120 nan 8.230 nan 0.000 0.474 401 L N 2.499 123.714 121.223 -0.013 0.000 2.013 401 L HA -0.040 4.306 4.340 0.009 0.000 0.204 401 L C 0.399 177.260 176.870 -0.015 0.000 1.081 401 L CA 1.031 55.864 54.840 -0.013 0.000 0.751 401 L CB -0.194 41.856 42.059 -0.014 0.000 0.901 401 L HN 0.646 nan 8.230 nan 0.000 0.440 402 N N -0.289 118.399 118.700 -0.019 0.000 2.527 402 N HA 0.181 4.927 4.740 0.009 0.000 0.236 402 N C 0.566 176.068 175.510 -0.014 0.000 0.999 402 N CA -0.129 52.911 53.050 -0.017 0.000 0.935 402 N CB 1.782 40.256 38.487 -0.022 0.000 1.132 402 N HN -0.112 nan 8.380 nan 0.000 0.511 403 V N 1.989 121.897 119.914 -0.010 0.000 2.446 403 V HA -0.153 3.973 4.120 0.009 0.000 0.244 403 V C 2.285 178.379 176.094 0.000 0.000 1.039 403 V CA 1.221 63.517 62.300 -0.006 0.000 1.045 403 V CB -0.352 31.466 31.823 -0.008 0.000 0.681 403 V HN 0.590 nan 8.190 nan 0.000 0.459 404 K N 1.813 122.213 120.400 -0.000 0.000 2.015 404 K HA -0.191 4.134 4.320 0.009 0.000 0.216 404 K C -0.002 176.602 176.600 0.006 0.000 1.052 404 K CA 2.555 58.844 56.287 0.004 0.000 0.937 404 K CB -1.607 30.894 32.500 0.001 0.000 0.719 404 K HN 0.421 nan 8.250 nan 0.000 0.446 405 P HA -0.168 nan 4.420 nan 0.000 0.216 405 P C 1.463 178.770 177.300 0.013 0.000 1.150 405 P CA 1.577 64.679 63.100 0.003 0.000 0.837 405 P CB -0.071 31.623 31.700 -0.009 0.000 0.786 406 I N 0.409 120.987 120.570 0.013 0.000 2.226 406 I HA -0.197 3.978 4.170 0.009 0.000 0.245 406 I C 2.491 178.631 176.117 0.038 0.000 1.100 406 I CA 1.492 62.811 61.300 0.031 0.000 1.374 406 I CB -0.663 37.354 38.000 0.028 0.000 1.057 406 I HN -0.018 nan 8.210 nan 0.000 0.413 407 E N 0.568 120.785 120.200 0.029 0.000 2.204 407 E HA -0.197 4.159 4.350 0.009 0.000 0.194 407 E C 1.416 178.038 176.600 0.037 0.000 0.989 407 E CA 0.916 57.336 56.400 0.032 0.000 0.824 407 E CB -0.092 29.623 29.700 0.024 0.000 0.756 407 E HN 0.511 nan 8.360 nan 0.000 0.477 408 D N 0.740 121.159 120.400 0.032 0.000 2.183 408 D HA -0.054 4.591 4.640 0.009 0.000 0.203 408 D C 1.988 178.312 176.300 0.040 0.000 0.969 408 D CA 0.674 54.693 54.000 0.032 0.000 0.842 408 D CB 0.066 40.880 40.800 0.023 0.000 0.957 408 D HN 0.222 nan 8.370 nan 0.000 0.484 409 I N 0.756 121.353 120.570 0.046 0.000 2.286 409 I HA -0.226 3.949 4.170 0.009 0.000 0.245 409 I C 2.615 178.771 176.117 0.065 0.000 1.104 409 I CA 0.773 62.107 61.300 0.056 0.000 1.397 409 I CB -0.166 37.876 38.000 0.069 0.000 1.072 409 I HN -0.067 nan 8.210 nan 0.000 0.417 410 Q N 1.096 120.935 119.800 0.066 0.000 2.124 410 Q HA -0.253 4.092 4.340 0.009 0.000 0.202 410 Q C 1.603 177.655 176.000 0.086 0.000 0.977 410 Q CA 1.912 57.760 55.803 0.075 0.000 0.850 410 Q CB 0.061 28.840 28.738 0.068 0.000 0.901 410 Q HN 0.398 nan 8.270 nan 0.000 0.429 411 D N 0.101 120.546 120.400 0.074 0.000 2.104 411 D HA -0.174 4.472 4.640 0.009 0.000 0.194 411 D C 1.482 177.828 176.300 0.076 0.000 0.994 411 D CA 1.378 55.424 54.000 0.077 0.000 0.830 411 D CB -0.267 40.567 40.800 0.058 0.000 0.959 411 D HN 0.356 nan 8.370 nan 0.000 0.452 412 N N -0.478 118.259 118.700 0.063 0.000 2.069 412 N HA -0.146 4.599 4.740 0.009 0.000 0.191 412 N C 1.871 177.424 175.510 0.072 0.000 1.031 412 N CA 0.624 53.708 53.050 0.057 0.000 0.852 412 N CB -0.041 38.476 38.487 0.050 0.000 1.018 412 N HN 0.103 nan 8.380 nan 0.000 0.423 413 L N 0.921 122.197 121.223 0.088 0.000 2.017 413 L HA -0.191 4.154 4.340 0.009 0.000 0.208 413 L C 2.309 179.265 176.870 0.143 0.000 1.073 413 L CA 0.943 55.849 54.840 0.110 0.000 0.745 413 L CB -0.444 41.680 42.059 0.109 0.000 0.894 413 L HN 0.264 nan 8.230 nan 0.000 0.432 414 L N -0.943 120.381 121.223 0.168 0.000 2.083 414 L HA -0.244 4.101 4.340 0.009 0.000 0.209 414 L C 2.697 179.657 176.870 0.150 0.000 1.083 414 L CA 1.209 56.210 54.840 0.269 0.000 0.752 414 L CB -0.499 41.737 42.059 0.296 0.000 0.899 414 L HN 0.367 nan 8.230 nan 0.000 0.433 415 Q N -0.316 119.528 119.800 0.073 0.000 2.020 415 Q HA -0.223 4.122 4.340 0.009 0.000 0.202 415 Q C 2.455 178.432 176.000 -0.039 0.000 0.982 415 Q CA 1.803 57.600 55.803 -0.010 0.000 0.838 415 Q CB -0.222 28.523 28.738 0.012 0.000 0.899 415 Q HN 0.566 nan 8.270 nan 0.000 0.423 416 A N 0.800 123.631 122.820 0.018 0.000 1.865 416 A HA -0.226 4.099 4.320 0.009 0.000 0.217 416 A C 2.028 179.618 177.584 0.011 0.000 1.191 416 A CA 1.502 53.553 52.037 0.024 0.000 0.623 416 A CB -0.897 18.142 19.000 0.066 0.000 0.826 416 A HN 0.393 nan 8.150 nan 0.000 0.444 417 L N 0.168 121.427 121.223 0.060 0.000 2.013 417 L HA -0.217 4.128 4.340 0.009 0.000 0.212 417 L C 2.364 179.198 176.870 -0.059 0.000 1.073 417 L CA 2.859 57.759 54.840 0.101 0.000 0.753 417 L CB -0.787 41.454 42.059 0.303 0.000 0.890 417 L HN 0.653 nan 8.230 nan 0.000 0.432 418 E N -1.008 118.965 120.200 -0.378 0.000 2.058 418 E HA -0.288 4.068 4.350 0.009 0.000 0.194 418 E C 2.182 178.565 176.600 -0.362 0.000 0.997 418 E CA 1.740 57.633 56.400 -0.845 0.000 0.801 418 E CB -0.312 28.726 29.700 -1.103 0.000 0.746 418 E HN 0.409 nan 8.360 nan 0.000 0.450 419 L N 1.259 122.354 121.223 -0.214 0.000 2.027 419 L HA -0.182 4.163 4.340 0.009 0.000 0.206 419 L C 2.463 179.289 176.870 -0.072 0.000 1.074 419 L CA 2.106 56.875 54.840 -0.118 0.000 0.745 419 L CB -1.112 40.902 42.059 -0.075 0.000 0.898 419 L HN 0.221 nan 8.230 nan 0.000 0.433 420 Q N -0.072 119.699 119.800 -0.047 0.000 2.029 420 Q HA -0.243 4.103 4.340 0.009 0.000 0.209 420 Q C 2.153 178.157 176.000 0.006 0.000 0.999 420 Q CA 2.694 58.488 55.803 -0.015 0.000 0.857 420 Q CB -0.820 27.923 28.738 0.008 0.000 0.926 420 Q HN 0.594 nan 8.270 nan 0.000 0.415 421 L N 0.405 121.645 121.223 0.029 0.000 2.012 421 L HA -0.227 4.118 4.340 0.009 0.000 0.210 421 L C 2.729 179.642 176.870 0.072 0.000 1.073 421 L CA 2.002 56.901 54.840 0.099 0.000 0.748 421 L CB -0.770 41.337 42.059 0.079 0.000 0.891 421 L HN 0.329 nan 8.230 nan 0.000 0.431 422 K N 0.775 121.173 120.400 -0.002 0.000 2.032 422 K HA -0.197 4.128 4.320 0.009 0.000 0.209 422 K C 2.119 178.708 176.600 -0.017 0.000 1.048 422 K CA 1.545 57.824 56.287 -0.012 0.000 0.927 422 K CB -0.113 32.359 32.500 -0.047 0.000 0.712 422 K HN 0.279 nan 8.250 nan 0.000 0.441 423 L N 0.630 121.834 121.223 -0.031 0.000 2.109 423 L HA -0.124 4.222 4.340 0.009 0.000 0.207 423 L C 2.337 179.160 176.870 -0.079 0.000 1.086 423 L CA 1.032 55.845 54.840 -0.046 0.000 0.760 423 L CB -0.437 41.597 42.059 -0.043 0.000 0.910 423 L HN 0.269 nan 8.230 nan 0.000 0.437 424 N N -1.033 117.609 118.700 -0.096 0.000 2.333 424 N HA -0.103 4.642 4.740 0.009 0.000 0.178 424 N C 0.646 175.861 175.510 -0.493 0.000 1.018 424 N CA 0.936 53.833 53.050 -0.255 0.000 0.882 424 N CB 0.286 38.640 38.487 -0.221 0.000 0.984 424 N HN 0.270 nan 8.380 nan 0.000 0.434 425 H N -1.105 117.933 119.070 -0.053 0.000 2.386 425 H HA 0.257 4.820 4.556 0.011 0.000 0.232 425 H C -1.837 173.467 175.328 -0.041 0.000 1.416 425 H CA -1.338 54.679 56.048 -0.051 0.000 1.285 425 H CB 1.361 31.087 29.762 -0.061 0.000 1.625 425 H HN 0.196 nan 8.280 nan 0.000 0.521 426 P HA -0.209 nan 4.420 nan 0.000 0.218 426 P C 1.279 178.586 177.300 0.012 0.000 1.154 426 P CA 1.548 64.649 63.100 0.002 0.000 0.872 426 P CB 0.529 32.217 31.700 -0.021 0.000 0.790 427 E N -1.658 118.552 120.200 0.017 0.000 2.385 427 E HA 0.053 4.409 4.350 0.009 0.000 0.194 427 E C 0.609 177.218 176.600 0.016 0.000 1.013 427 E CA 0.121 56.528 56.400 0.012 0.000 0.866 427 E CB -0.240 29.463 29.700 0.005 0.000 0.832 427 E HN -0.049 nan 8.360 nan 0.000 0.500 428 S N 0.726 116.446 115.700 0.035 0.000 3.065 428 S HA 0.116 4.592 4.470 0.009 0.000 0.311 428 S C -0.134 174.466 174.600 0.000 0.000 1.204 428 S CA -0.297 57.907 58.200 0.007 0.000 1.040 428 S CB -0.210 62.984 63.200 -0.009 0.000 1.436 428 S HN 0.079 nan 8.310 nan 0.000 0.532 429 S N 3.818 119.516 115.700 -0.004 0.000 2.544 429 S HA 0.051 4.526 4.470 0.009 0.000 0.290 429 S C 0.583 175.184 174.600 0.001 0.000 1.276 429 S CA 0.147 58.348 58.200 0.002 0.000 1.075 429 S CB -0.037 63.162 63.200 -0.001 0.000 0.849 429 S HN 0.817 nan 8.310 nan 0.000 0.494 430 Q N 1.557 121.372 119.800 0.024 0.000 2.480 430 Q HA -0.216 4.129 4.340 0.009 0.000 0.265 430 Q C 0.587 176.599 176.000 0.020 0.000 1.072 430 Q CA 0.645 56.473 55.803 0.040 0.000 1.018 430 Q CB -2.118 26.632 28.738 0.021 0.000 1.433 430 Q HN 0.770 nan 8.270 nan 0.000 0.513 431 L N -0.665 120.562 121.223 0.007 0.000 2.131 431 L HA -0.096 4.250 4.340 0.009 0.000 0.210 431 L C 1.820 178.686 176.870 -0.007 0.000 1.092 431 L CA 2.123 56.929 54.840 -0.057 0.000 0.759 431 L CB -0.536 41.458 42.059 -0.107 0.000 0.903 431 L HN 0.348 nan 8.230 nan 0.000 0.435 432 F N 0.415 120.317 119.950 -0.080 0.000 2.095 432 F HA -0.195 4.336 4.527 0.007 0.000 0.298 432 F C 2.269 178.047 175.800 -0.036 0.000 1.104 432 F CA 1.573 59.542 58.000 -0.050 0.000 1.232 432 F CB -0.812 38.179 39.000 -0.015 0.000 0.987 432 F HN 0.158 nan 8.300 nan 0.000 0.475 433 A N 0.142 122.910 122.820 -0.086 0.000 1.897 433 A HA -0.088 4.237 4.320 0.009 0.000 0.215 433 A C 2.275 179.775 177.584 -0.139 0.000 1.181 433 A CA 1.102 53.038 52.037 -0.169 0.000 0.620 433 A CB -0.510 18.459 19.000 -0.052 0.000 0.821 433 A HN 0.218 nan 8.150 nan 0.000 0.443 434 K N -0.384 119.954 120.400 -0.103 0.000 2.032 434 K HA -0.152 4.174 4.320 0.009 0.000 0.209 434 K C 1.928 178.442 176.600 -0.143 0.000 1.048 434 K CA 1.468 57.690 56.287 -0.109 0.000 0.927 434 K CB -0.913 31.516 32.500 -0.119 0.000 0.712 434 K HN 0.452 nan 8.250 nan 0.000 0.441 435 L N 1.408 122.505 121.223 -0.210 0.000 2.017 435 L HA -0.121 4.224 4.340 0.009 0.000 0.208 435 L C 2.160 178.919 176.870 -0.186 0.000 1.073 435 L CA 1.450 56.112 54.840 -0.298 0.000 0.745 435 L CB -0.595 41.212 42.059 -0.421 0.000 0.894 435 L HN 0.095 nan 8.230 nan 0.000 0.432 436 L N -0.794 120.328 121.223 -0.168 0.000 2.127 436 L HA -0.254 4.091 4.340 0.009 0.000 0.211 436 L C 2.623 179.509 176.870 0.026 0.000 1.089 436 L CA 1.340 56.149 54.840 -0.051 0.000 0.757 436 L CB -0.577 41.343 42.059 -0.231 0.000 0.899 436 L HN 0.459 nan 8.230 nan 0.000 0.434 437 Q N -0.431 119.364 119.800 -0.009 0.000 2.291 437 Q HA -0.152 4.193 4.340 0.009 0.000 0.205 437 Q C 1.952 178.012 176.000 0.100 0.000 0.970 437 Q CA 0.694 56.515 55.803 0.030 0.000 0.876 437 Q CB 0.015 28.756 28.738 0.005 0.000 0.935 437 Q HN 0.340 nan 8.270 nan 0.000 0.455 438 K N 0.609 121.099 120.400 0.150 0.000 2.280 438 K HA -0.045 4.280 4.320 0.009 0.000 0.202 438 K C 1.706 178.492 176.600 0.310 0.000 1.047 438 K CA 0.883 57.345 56.287 0.291 0.000 0.942 438 K CB -0.114 32.649 32.500 0.439 0.000 0.739 438 K HN 0.339 nan 8.250 nan 0.000 0.457 439 M N 0.290 120.056 119.600 0.277 0.000 2.539 439 M HA -0.117 4.369 4.480 0.009 0.000 0.261 439 M C 1.580 177.946 176.300 0.111 0.000 1.069 439 M CA 1.187 56.613 55.300 0.210 0.000 1.081 439 M CB -0.312 32.398 32.600 0.184 0.000 1.412 439 M HN 0.006 nan 8.290 nan 0.000 0.482 440 T N -0.232 114.385 114.554 0.106 0.000 2.937 440 T HA -0.072 4.283 4.350 0.009 0.000 0.260 440 T C 1.314 176.045 174.700 0.053 0.000 1.051 440 T CA 0.997 63.137 62.100 0.067 0.000 1.141 440 T CB -0.149 68.755 68.868 0.061 0.000 0.879 440 T HN 0.414 nan 8.240 nan 0.000 0.459 441 D N 1.337 121.791 120.400 0.089 0.000 2.144 441 D HA 0.010 4.655 4.640 0.009 0.000 0.200 441 D C 2.173 178.397 176.300 -0.126 0.000 0.978 441 D CA 0.709 54.746 54.000 0.062 0.000 0.833 441 D CB -0.107 40.847 40.800 0.256 0.000 0.961 441 D HN 0.301 nan 8.370 nan 0.000 0.470 442 L N 0.634 121.756 121.223 -0.167 0.000 1.994 442 L HA -0.171 4.174 4.340 0.009 0.000 0.208 442 L C 2.796 179.593 176.870 -0.121 0.000 1.071 442 L CA 1.133 55.797 54.840 -0.294 0.000 0.745 442 L CB -0.295 41.668 42.059 -0.161 0.000 0.892 442 L HN -0.076 nan 8.230 nan 0.000 0.431 443 R N -0.240 120.240 120.500 -0.033 0.000 2.105 443 R HA -0.258 4.088 4.340 0.009 0.000 0.239 443 R C 2.331 178.629 176.300 -0.003 0.000 1.135 443 R CA 1.728 57.832 56.100 0.008 0.000 0.967 443 R CB -0.122 30.195 30.300 0.029 0.000 0.861 443 R HN 0.294 nan 8.270 nan 0.000 0.442 444 Q N 0.936 120.724 119.800 -0.022 0.000 2.030 444 Q HA -0.181 4.165 4.340 0.009 0.000 0.204 444 Q C 1.820 177.794 176.000 -0.044 0.000 0.986 444 Q CA 2.247 58.037 55.803 -0.021 0.000 0.843 444 Q CB -0.392 28.337 28.738 -0.015 0.000 0.904 444 Q HN 0.507 nan 8.270 nan 0.000 0.420 445 I N -0.174 120.332 120.570 -0.106 0.000 2.208 445 I HA -0.287 3.889 4.170 0.009 0.000 0.245 445 I C 2.164 178.239 176.117 -0.070 0.000 1.097 445 I CA 1.147 62.351 61.300 -0.160 0.000 1.363 445 I CB -0.389 37.389 38.000 -0.369 0.000 1.051 445 I HN 0.136 nan 8.210 nan 0.000 0.413 446 V N 0.506 120.431 119.914 0.018 0.000 2.255 446 V HA -0.309 3.816 4.120 0.009 0.000 0.247 446 V C 2.500 178.636 176.094 0.070 0.000 1.051 446 V CA 2.613 64.981 62.300 0.115 0.000 1.018 446 V CB -1.190 30.703 31.823 0.117 0.000 0.641 446 V HN 0.469 nan 8.190 nan 0.000 0.445 447 T N -0.456 114.117 114.554 0.033 0.000 2.759 447 T HA -0.228 4.127 4.350 0.009 0.000 0.269 447 T C 1.800 176.496 174.700 -0.006 0.000 1.042 447 T CA 1.707 63.813 62.100 0.009 0.000 1.140 447 T CB -0.307 68.567 68.868 0.009 0.000 0.864 447 T HN 0.590 nan 8.240 nan 0.000 0.455 448 E N -0.201 119.999 120.200 -0.000 0.000 2.153 448 E HA -0.177 4.179 4.350 0.009 0.000 0.194 448 E C 2.079 178.677 176.600 -0.003 0.000 0.988 448 E CA 0.987 57.382 56.400 -0.010 0.000 0.811 448 E CB -0.134 29.558 29.700 -0.012 0.000 0.746 448 E HN 0.596 nan 8.360 nan 0.000 0.466 449 H N 0.341 119.375 119.070 -0.061 0.000 2.299 449 H HA -0.082 4.480 4.556 0.010 0.000 0.302 449 H C 2.015 177.264 175.328 -0.133 0.000 1.078 449 H CA 1.662 57.683 56.048 -0.044 0.000 1.323 449 H CB -0.101 29.670 29.762 0.016 0.000 1.381 449 H HN -0.084 nan 8.280 nan 0.000 0.498 450 V N 0.750 120.572 119.914 -0.154 0.000 2.324 450 V HA -0.329 3.796 4.120 0.009 0.000 0.250 450 V C 2.348 178.293 176.094 -0.248 0.000 1.060 450 V CA 2.270 64.385 62.300 -0.310 0.000 1.042 450 V CB -0.671 31.020 31.823 -0.221 0.000 0.650 450 V HN 0.514 nan 8.190 nan 0.000 0.450 451 Q N -0.772 118.930 119.800 -0.163 0.000 2.020 451 Q HA -0.215 4.130 4.340 0.009 0.000 0.202 451 Q C 2.317 178.216 176.000 -0.169 0.000 0.982 451 Q CA 1.957 57.678 55.803 -0.136 0.000 0.838 451 Q CB -0.392 28.291 28.738 -0.091 0.000 0.899 451 Q HN 0.564 nan 8.270 nan 0.000 0.423 452 L N 0.669 121.779 121.223 -0.188 0.000 1.997 452 L HA -0.240 4.105 4.340 0.009 0.000 0.216 452 L C 2.023 178.733 176.870 -0.267 0.000 1.074 452 L CA 1.698 56.410 54.840 -0.214 0.000 0.763 452 L CB -0.765 41.177 42.059 -0.195 0.000 0.890 452 L HN 0.269 nan 8.230 nan 0.000 0.434 453 L N -0.339 120.691 121.223 -0.321 0.000 2.081 453 L HA -0.283 4.062 4.340 0.009 0.000 0.212 453 L C 2.663 179.415 176.870 -0.196 0.000 1.080 453 L CA 2.010 56.693 54.840 -0.262 0.000 0.754 453 L CB -1.216 40.634 42.059 -0.349 0.000 0.893 453 L HN 0.592 nan 8.230 nan 0.000 0.433 454 Q N -1.460 118.227 119.800 -0.188 0.000 2.119 454 Q HA -0.152 4.194 4.340 0.009 0.000 0.201 454 Q C 2.203 178.120 176.000 -0.137 0.000 0.972 454 Q CA 1.283 57.003 55.803 -0.137 0.000 0.847 454 Q CB -0.030 28.637 28.738 -0.118 0.000 0.903 454 Q HN 0.390 nan 8.270 nan 0.000 0.433 455 V N 1.163 120.976 119.914 -0.169 0.000 2.270 455 V HA -0.246 3.879 4.120 0.009 0.000 0.245 455 V C 2.257 178.220 176.094 -0.217 0.000 1.043 455 V CA 1.169 63.362 62.300 -0.178 0.000 1.014 455 V CB -0.516 31.189 31.823 -0.196 0.000 0.645 455 V HN 0.326 nan 8.190 nan 0.000 0.447 456 I N 0.580 120.971 120.570 -0.298 0.000 2.087 456 I HA -0.353 3.823 4.170 0.009 0.000 0.240 456 I C 2.465 178.466 176.117 -0.193 0.000 1.054 456 I CA 2.210 63.294 61.300 -0.361 0.000 1.311 456 I CB -1.258 36.480 38.000 -0.438 0.000 1.024 456 I HN 0.381 nan 8.210 nan 0.000 0.402 457 K N 0.690 121.016 120.400 -0.124 0.000 2.286 457 K HA -0.211 4.115 4.320 0.009 0.000 0.203 457 K C 2.026 178.591 176.600 -0.059 0.000 1.045 457 K CA 1.465 57.716 56.287 -0.060 0.000 0.935 457 K CB 0.083 32.561 32.500 -0.036 0.000 0.737 457 K HN 0.274 nan 8.250 nan 0.000 0.460 458 K N -1.074 119.276 120.400 -0.083 0.000 2.202 458 K HA -0.004 4.321 4.320 0.009 0.000 0.201 458 K C 1.803 178.362 176.600 -0.068 0.000 1.051 458 K CA 1.391 57.637 56.287 -0.067 0.000 0.977 458 K CB 0.422 32.879 32.500 -0.072 0.000 0.792 458 K HN 0.247 nan 8.250 nan 0.000 0.469 459 T N -1.457 113.039 114.554 -0.096 0.000 3.067 459 T HA 0.063 4.419 4.350 0.009 0.000 0.257 459 T C 0.610 175.274 174.700 -0.059 0.000 1.105 459 T CA 0.437 62.486 62.100 -0.085 0.000 1.104 459 T CB 0.151 68.947 68.868 -0.120 0.000 0.925 459 T HN -0.102 nan 8.240 nan 0.000 0.498 460 E N 1.907 122.071 120.200 -0.059 0.000 3.568 460 E HA 0.254 4.609 4.350 0.009 0.000 0.213 460 E C 1.059 177.656 176.600 -0.004 0.000 1.197 460 E CA -0.195 56.196 56.400 -0.015 0.000 1.126 460 E CB 0.313 30.021 29.700 0.012 0.000 1.285 460 E HN 0.460 nan 8.360 nan 0.000 0.418 461 T N -2.188 112.362 114.554 -0.007 0.000 3.051 461 T HA -0.156 4.199 4.350 0.009 0.000 0.269 461 T C 0.920 175.626 174.700 0.011 0.000 1.127 461 T CA 0.839 62.938 62.100 -0.000 0.000 1.107 461 T CB -0.072 68.793 68.868 -0.004 0.000 0.898 461 T HN 0.207 nan 8.240 nan 0.000 0.517 462 D N 0.036 120.445 120.400 0.015 0.000 2.491 462 D HA 0.214 4.859 4.640 0.009 0.000 0.228 462 D C 0.082 176.401 176.300 0.031 0.000 1.183 462 D CA -0.432 53.579 54.000 0.019 0.000 0.827 462 D CB -0.222 40.586 40.800 0.013 0.000 0.989 462 D HN 0.400 nan 8.370 nan 0.000 0.494 463 M N 1.655 121.281 119.600 0.043 0.000 2.142 463 M HA 0.246 4.731 4.480 0.009 0.000 0.299 463 M C -0.780 175.569 176.300 0.082 0.000 0.960 463 M CA -0.459 54.882 55.300 0.069 0.000 0.920 463 M CB 1.874 34.529 32.600 0.092 0.000 1.541 463 M HN 0.001 nan 8.290 nan 0.000 0.429 464 S N 4.194 119.945 115.700 0.085 0.000 2.632 464 S HA 0.746 5.221 4.470 0.009 0.000 0.271 464 S C -0.712 173.967 174.600 0.132 0.000 1.260 464 S CA -0.769 57.483 58.200 0.088 0.000 1.010 464 S CB 1.398 64.635 63.200 0.060 0.000 0.965 464 S HN 0.623 nan 8.310 nan 0.000 0.534 465 L N 2.000 123.301 121.223 0.131 0.000 2.365 465 L HA 0.394 4.739 4.340 0.009 0.000 0.273 465 L C 0.143 177.112 176.870 0.165 0.000 1.000 465 L CA -0.550 54.398 54.840 0.180 0.000 0.819 465 L CB 1.625 43.803 42.059 0.198 0.000 1.284 465 L HN 0.840 nan 8.230 nan 0.000 0.418 466 H N 4.423 123.551 119.070 0.097 0.000 3.004 466 H HA 0.059 4.621 4.556 0.010 0.000 0.316 466 H C -1.878 173.475 175.328 0.043 0.000 1.014 466 H CA -1.144 54.944 56.048 0.068 0.000 1.454 466 H CB 1.347 31.146 29.762 0.062 0.000 1.472 466 H HN 0.392 nan 8.280 nan 0.000 0.571 467 P HA -0.246 nan 4.420 nan 0.000 0.215 467 P C 1.831 179.245 177.300 0.190 0.000 1.163 467 P CA 1.077 64.245 63.100 0.113 0.000 0.894 467 P CB 0.159 31.856 31.700 -0.004 0.000 0.791 468 L N -0.848 120.580 121.223 0.342 0.000 2.013 468 L HA -0.182 4.164 4.340 0.009 0.000 0.212 468 L C 2.147 179.005 176.870 -0.019 0.000 1.073 468 L CA 1.872 56.775 54.840 0.105 0.000 0.753 468 L CB -1.441 40.619 42.059 0.002 0.000 0.890 468 L HN -0.070 nan 8.230 nan 0.000 0.432 469 L N -1.261 119.949 121.223 -0.022 0.000 2.275 469 L HA -0.179 4.166 4.340 0.009 0.000 0.215 469 L C 2.528 179.308 176.870 -0.151 0.000 1.119 469 L CA 0.966 55.709 54.840 -0.161 0.000 0.790 469 L CB -0.367 41.638 42.059 -0.091 0.000 0.919 469 L HN 0.480 nan 8.230 nan 0.000 0.443 470 Q N -0.605 119.214 119.800 0.032 0.000 2.212 470 Q HA -0.187 4.158 4.340 0.009 0.000 0.199 470 Q C 1.995 178.030 176.000 0.058 0.000 0.950 470 Q CA 0.766 56.628 55.803 0.098 0.000 0.863 470 Q CB 0.284 29.091 28.738 0.115 0.000 0.944 470 Q HN 0.250 nan 8.270 nan 0.000 0.465 471 E N 1.191 121.401 120.200 0.017 0.000 2.077 471 E HA -0.151 4.204 4.350 0.009 0.000 0.193 471 E C 1.612 178.196 176.600 -0.026 0.000 0.989 471 E CA 1.203 57.607 56.400 0.006 0.000 0.800 471 E CB -0.217 29.485 29.700 0.002 0.000 0.746 471 E HN 0.343 nan 8.360 nan 0.000 0.452 472 I N -0.364 120.149 120.570 -0.094 0.000 2.286 472 I HA -0.284 3.892 4.170 0.009 0.000 0.248 472 I C 1.818 177.889 176.117 -0.077 0.000 1.115 472 I CA 1.228 62.442 61.300 -0.143 0.000 1.392 472 I CB -0.343 37.522 38.000 -0.226 0.000 1.065 472 I HN 0.197 nan 8.210 nan 0.000 0.418 473 Y N 0.793 121.080 120.300 -0.021 0.000 2.457 473 Y HA -0.083 4.472 4.550 0.009 0.000 0.292 473 Y C 2.450 178.325 175.900 -0.042 0.000 1.125 473 Y CA 0.007 58.083 58.100 -0.041 0.000 1.254 473 Y CB -0.033 38.425 38.460 -0.004 0.000 1.012 473 Y HN 0.053 nan 8.280 nan 0.000 0.555 474 K N 0.588 121.061 120.400 0.121 0.000 2.127 474 K HA -0.220 4.105 4.320 0.009 0.000 0.208 474 K C 0.260 176.889 176.600 0.048 0.000 1.047 474 K CA 1.778 58.107 56.287 0.070 0.000 0.927 474 K CB -0.419 32.110 32.500 0.047 0.000 0.716 474 K HN 0.321 nan 8.250 nan 0.000 0.450 475 D N 0.000 120.410 120.400 0.016 0.000 6.856 475 D HA 0.000 4.645 4.640 0.009 0.000 0.175 475 D CA 0.000 54.008 54.000 0.013 0.000 0.868 475 D CB 0.000 40.828 40.800 0.046 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683