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 2fvj_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX 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 PLLQEIYKDL Y 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 0.000 176.600 176.600 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 0.001 0.000 0.812 208 S N 0.133 115.831 115.700 -0.003 0.000 2.402 208 S HA -0.111 4.359 4.470 0.000 0.000 0.229 208 S C 1.839 176.439 174.600 -0.000 0.000 1.021 208 S CA 1.108 59.305 58.200 -0.004 0.000 0.974 208 S CB -0.168 63.026 63.200 -0.010 0.000 0.800 208 S HN 0.572 nan 8.310 nan 0.000 0.484 209 A N 2.569 125.390 122.820 0.001 0.000 1.902 209 A HA -0.139 4.181 4.320 0.000 0.000 0.217 209 A C 1.944 179.533 177.584 0.009 0.000 1.181 209 A CA 1.728 53.768 52.037 0.004 0.000 0.623 209 A CB -0.847 18.155 19.000 0.003 0.000 0.818 209 A HN 0.459 nan 8.150 nan 0.000 0.443 210 D N 0.048 120.454 120.400 0.009 0.000 2.144 210 D HA -0.101 4.539 4.640 0.000 0.000 0.199 210 D C 1.904 178.217 176.300 0.021 0.000 0.984 210 D CA 0.936 54.943 54.000 0.012 0.000 0.834 210 D CB -0.322 40.483 40.800 0.008 0.000 0.955 210 D HN 0.463 nan 8.370 nan 0.000 0.465 211 L N 0.415 121.649 121.223 0.019 0.000 2.141 211 L HA -0.109 4.232 4.340 0.000 0.000 0.209 211 L C 2.415 179.306 176.870 0.035 0.000 1.094 211 L CA 0.780 55.636 54.840 0.027 0.000 0.763 211 L CB -0.122 41.946 42.059 0.014 0.000 0.908 211 L HN -0.079 nan 8.230 nan 0.000 0.437 212 R N 0.082 120.597 120.500 0.026 0.000 2.090 212 R HA 0.023 4.363 4.340 0.000 0.000 0.228 212 R C 2.291 178.620 176.300 0.047 0.000 1.110 212 R CA 1.230 57.347 56.100 0.028 0.000 0.973 212 R CB -0.921 29.387 30.300 0.012 0.000 0.869 212 R HN 0.292 nan 8.270 nan 0.000 0.440 213 A N 1.372 124.219 122.820 0.045 0.000 1.902 213 A HA -0.136 4.184 4.320 0.000 0.000 0.217 213 A C 2.161 179.804 177.584 0.099 0.000 1.181 213 A CA 1.150 53.223 52.037 0.061 0.000 0.623 213 A CB -0.493 18.528 19.000 0.036 0.000 0.818 213 A HN 0.214 nan 8.150 nan 0.000 0.443 214 L N -0.151 121.125 121.223 0.088 0.000 2.017 214 L HA -0.031 4.309 4.340 0.000 0.000 0.208 214 L C 2.653 179.623 176.870 0.167 0.000 1.073 214 L CA 2.230 57.144 54.840 0.125 0.000 0.745 214 L CB -0.995 41.118 42.059 0.090 0.000 0.894 214 L HN 0.339 nan 8.230 nan 0.000 0.432 215 A N -0.184 122.712 122.820 0.128 0.000 1.892 215 A HA -0.341 3.979 4.320 0.000 0.000 0.218 215 A C 2.430 180.111 177.584 0.162 0.000 1.188 215 A CA 2.437 54.554 52.037 0.133 0.000 0.631 215 A CB -0.757 18.293 19.000 0.082 0.000 0.822 215 A HN 0.532 nan 8.150 nan 0.000 0.447 216 K N -1.090 119.397 120.400 0.145 0.000 2.057 216 K HA -0.198 4.122 4.320 0.000 0.000 0.206 216 K C 1.959 178.690 176.600 0.218 0.000 1.050 216 K CA 1.891 58.278 56.287 0.166 0.000 0.935 216 K CB -0.441 32.127 32.500 0.114 0.000 0.715 216 K HN 0.662 nan 8.250 nan 0.000 0.439 217 H N 0.241 119.383 119.070 0.120 0.000 2.319 217 H HA -0.068 4.489 4.556 0.000 0.000 0.299 217 H C 1.639 177.048 175.328 0.136 0.000 1.092 217 H CA 2.300 58.410 56.048 0.104 0.000 1.302 217 H CB -0.173 29.627 29.762 0.062 0.000 1.373 217 H HN 0.189 nan 8.280 nan 0.000 0.497 218 L N -0.890 120.400 121.223 0.112 0.000 2.083 218 L HA -0.185 4.155 4.340 0.000 0.000 0.209 218 L C 2.274 179.288 176.870 0.240 0.000 1.083 218 L CA 1.488 56.415 54.840 0.145 0.000 0.752 218 L CB -0.623 41.597 42.059 0.269 0.000 0.899 218 L HN 0.346 nan 8.230 nan 0.000 0.433 219 Y N 1.209 121.570 120.300 0.101 0.000 2.163 219 Y HA -0.277 4.273 4.550 0.001 0.000 0.288 219 Y C 2.305 178.272 175.900 0.111 0.000 1.136 219 Y CA 1.744 59.885 58.100 0.069 0.000 1.147 219 Y CB -0.211 38.252 38.460 0.005 0.000 0.987 219 Y HN 0.197 nan 8.280 nan 0.000 0.509 220 D N -0.356 120.095 120.400 0.084 0.000 2.116 220 D HA -0.196 4.444 4.640 0.000 0.000 0.193 220 D C 2.330 178.574 176.300 -0.094 0.000 0.998 220 D CA 1.938 55.929 54.000 -0.016 0.000 0.836 220 D CB -0.463 40.363 40.800 0.044 0.000 0.951 220 D HN 0.364 nan 8.370 nan 0.000 0.449 221 S N -0.377 115.256 115.700 -0.112 0.000 2.382 221 S HA -0.172 4.298 4.470 0.000 0.000 0.228 221 S C 1.848 176.505 174.600 0.094 0.000 1.027 221 S CA 0.583 58.735 58.200 -0.081 0.000 0.991 221 S CB -0.461 62.604 63.200 -0.225 0.000 0.823 221 S HN 0.394 nan 8.310 nan 0.000 0.469 222 Y N 2.156 122.495 120.300 0.065 0.000 2.145 222 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 222 Y C 1.982 177.798 175.900 -0.139 0.000 1.145 222 Y CA 1.324 59.401 58.100 -0.038 0.000 1.148 222 Y CB -0.197 38.230 38.460 -0.056 0.000 0.981 222 Y HN 0.110 nan 8.280 nan 0.000 0.507 223 I N 0.855 121.414 120.570 -0.017 0.000 2.286 223 I HA -0.284 3.886 4.170 0.000 0.000 0.248 223 I C 1.990 178.044 176.117 -0.106 0.000 1.115 223 I CA 1.665 62.910 61.300 -0.092 0.000 1.392 223 I CB -1.147 36.722 38.000 -0.217 0.000 1.065 223 I HN 0.310 nan 8.210 nan 0.000 0.418 224 K N 0.117 120.441 120.400 -0.128 0.000 2.288 224 K HA 0.000 4.320 4.320 0.000 0.000 0.201 224 K C 2.064 178.530 176.600 -0.222 0.000 1.048 224 K CA 0.953 57.159 56.287 -0.136 0.000 0.956 224 K CB 0.041 32.475 32.500 -0.109 0.000 0.746 224 K HN 0.155 nan 8.250 nan 0.000 0.461 225 S N -0.031 115.431 115.700 -0.396 0.000 2.483 225 S HA 0.150 4.620 4.470 0.000 0.000 0.221 225 S C -0.132 174.002 174.600 -0.778 0.000 1.030 225 S CA 0.172 57.963 58.200 -0.682 0.000 0.925 225 S CB 0.248 62.818 63.200 -1.052 0.000 0.795 225 S HN 0.066 nan 8.310 nan 0.000 0.511 226 F N 1.623 121.412 119.950 -0.268 0.000 2.434 226 F HA 0.437 4.963 4.527 -0.001 0.000 0.367 226 F C -2.102 173.578 175.800 -0.199 0.000 1.093 226 F CA -2.764 55.051 58.000 -0.308 0.000 1.085 226 F CB 0.784 39.435 39.000 -0.582 0.000 1.322 226 F HN -0.103 nan 8.300 nan 0.000 0.452 227 P HA -0.187 nan 4.420 nan 0.000 0.216 227 P C 0.267 177.582 177.300 0.025 0.000 1.154 227 P CA 1.096 64.200 63.100 0.006 0.000 0.865 227 P CB 0.378 32.077 31.700 -0.001 0.000 0.789 228 L N 0.774 122.012 121.223 0.026 0.000 2.264 228 L HA 0.297 4.637 4.340 0.000 0.000 0.287 228 L C 0.204 177.088 176.870 0.025 0.000 1.039 228 L CA -0.539 54.316 54.840 0.026 0.000 0.829 228 L CB -0.163 41.905 42.059 0.015 0.000 1.211 228 L HN -0.080 nan 8.230 nan 0.000 0.427 229 T N 0.444 115.042 114.554 0.073 0.000 2.902 229 T HA 0.270 4.620 4.350 0.000 0.000 0.280 229 T C 1.065 175.838 174.700 0.122 0.000 0.992 229 T CA -0.565 61.620 62.100 0.141 0.000 1.015 229 T CB 1.222 70.215 68.868 0.209 0.000 1.044 229 T HN 0.629 nan 8.240 nan 0.000 0.520 230 K N 0.555 121.048 120.400 0.155 0.000 2.103 230 K HA -0.122 4.198 4.320 0.000 0.000 0.207 230 K C 2.383 179.040 176.600 0.095 0.000 1.048 230 K CA 1.317 57.671 56.287 0.112 0.000 0.930 230 K CB -0.818 31.749 32.500 0.111 0.000 0.716 230 K HN 0.739 nan 8.250 nan 0.000 0.444 231 A N 1.479 124.365 122.820 0.110 0.000 1.883 231 A HA -0.236 4.084 4.320 0.000 0.000 0.217 231 A C 2.040 179.668 177.584 0.073 0.000 1.186 231 A CA 2.106 54.195 52.037 0.086 0.000 0.624 231 A CB -0.535 18.525 19.000 0.100 0.000 0.822 231 A HN 0.295 nan 8.150 nan 0.000 0.444 232 K N 0.053 120.500 120.400 0.079 0.000 2.057 232 K HA 0.059 4.379 4.320 0.000 0.000 0.206 232 K C 2.024 178.661 176.600 0.063 0.000 1.050 232 K CA 1.648 57.974 56.287 0.066 0.000 0.935 232 K CB -0.657 31.882 32.500 0.066 0.000 0.715 232 K HN 0.319 nan 8.250 nan 0.000 0.439 233 A N 1.057 123.919 122.820 0.069 0.000 1.883 233 A HA -0.178 4.143 4.320 0.000 0.000 0.217 233 A C 2.048 179.674 177.584 0.070 0.000 1.186 233 A CA 1.726 53.807 52.037 0.074 0.000 0.624 233 A CB -0.522 18.525 19.000 0.078 0.000 0.822 233 A HN 0.217 nan 8.150 nan 0.000 0.444 234 R N -0.144 120.393 120.500 0.062 0.000 2.092 234 R HA 0.024 4.365 4.340 0.000 0.000 0.231 234 R C 2.356 178.677 176.300 0.036 0.000 1.119 234 R CA 1.314 57.443 56.100 0.049 0.000 0.970 234 R CB -1.653 28.670 30.300 0.039 0.000 0.864 234 R HN 0.543 nan 8.270 nan 0.000 0.440 235 A N 1.335 124.177 122.820 0.037 0.000 1.865 235 A HA -0.162 4.158 4.320 0.000 0.000 0.217 235 A C 2.322 179.919 177.584 0.022 0.000 1.191 235 A CA 1.601 53.655 52.037 0.027 0.000 0.623 235 A CB -0.652 18.367 19.000 0.032 0.000 0.826 235 A HN 0.212 nan 8.150 nan 0.000 0.444 236 I N -0.292 120.298 120.570 0.033 0.000 2.099 236 I HA -0.300 3.870 4.170 0.000 0.000 0.239 236 I C 2.390 178.511 176.117 0.007 0.000 1.066 236 I CA 1.455 62.773 61.300 0.030 0.000 1.324 236 I CB -0.501 37.532 38.000 0.055 0.000 1.037 236 I HN 0.286 nan 8.210 nan 0.000 0.401 237 L N 0.309 121.545 121.223 0.021 0.000 2.189 237 L HA -0.223 4.117 4.340 0.000 0.000 0.214 237 L C 2.348 179.186 176.870 -0.054 0.000 1.097 237 L CA 1.997 56.828 54.840 -0.015 0.000 0.764 237 L CB -0.920 41.169 42.059 0.050 0.000 0.900 237 L HN 0.523 nan 8.230 nan 0.000 0.436 238 T N -5.137 109.401 114.554 -0.026 0.000 3.054 238 T HA 0.359 4.709 4.350 0.000 0.000 0.255 238 T C 1.320 176.001 174.700 -0.032 0.000 1.035 238 T CA 0.366 62.447 62.100 -0.031 0.000 0.941 238 T CB 0.990 69.850 68.868 -0.013 0.000 1.026 238 T HN 0.419 nan 8.240 nan 0.000 0.533 239 G N 2.950 111.733 108.800 -0.029 0.000 2.175 239 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 239 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 239 G C 0.534 175.428 174.900 -0.010 0.000 0.982 239 G CA 0.199 45.284 45.100 -0.024 0.000 0.641 239 G HN 0.773 nan 8.290 nan 0.000 0.527 240 K N 0.733 121.130 120.400 -0.004 0.000 2.706 240 K HA 0.367 4.688 4.320 0.000 0.000 0.217 240 K C 1.094 177.699 176.600 0.008 0.000 1.019 240 K CA 0.835 57.123 56.287 0.002 0.000 1.181 240 K CB -0.031 32.471 32.500 0.003 0.000 0.940 240 K HN 0.333 nan 8.250 nan 0.000 0.491 241 T N -0.394 114.165 114.554 0.009 0.000 2.435 241 T HA 0.191 4.541 4.350 0.000 0.000 0.177 241 T C 0.310 175.017 174.700 0.012 0.000 0.716 241 T CA 0.104 62.213 62.100 0.014 0.000 1.523 241 T CB 0.448 69.328 68.868 0.021 0.000 2.878 241 T HN 0.262 nan 8.240 nan 0.000 0.405 242 T N 1.022 115.585 114.554 0.014 0.000 2.754 242 T HA 0.255 4.605 4.350 0.000 0.000 0.296 242 T C 0.333 175.041 174.700 0.013 0.000 1.205 242 T CA -0.348 61.760 62.100 0.012 0.000 1.009 242 T CB 1.202 70.078 68.868 0.014 0.000 1.368 242 T HN 0.577 nan 8.240 nan 0.000 0.509 243 D N 0.698 121.106 120.400 0.013 0.000 2.382 243 D HA -0.257 4.383 4.640 0.000 0.000 0.194 243 D C 0.742 177.056 176.300 0.023 0.000 1.026 243 D CA 1.320 55.329 54.000 0.015 0.000 0.913 243 D CB -0.174 40.635 40.800 0.015 0.000 0.894 243 D HN 0.410 nan 8.370 nan 0.000 0.453 244 K N 1.319 121.736 120.400 0.027 0.000 2.978 244 K HA 0.049 4.369 4.320 0.000 0.000 0.261 244 K C -0.063 176.563 176.600 0.044 0.000 1.181 244 K CA -0.153 56.157 56.287 0.038 0.000 1.164 244 K CB -0.299 32.223 32.500 0.035 0.000 1.331 244 K HN 0.046 nan 8.250 nan 0.000 0.266 245 S N 2.436 118.159 115.700 0.039 0.000 2.562 245 S HA 0.158 4.628 4.470 0.000 0.000 0.281 245 S C -2.006 172.633 174.600 0.065 0.000 1.333 245 S CA -1.337 56.882 58.200 0.032 0.000 1.052 245 S CB 0.488 63.693 63.200 0.009 0.000 0.884 245 S HN 0.300 nan 8.310 nan 0.000 0.506 246 P HA 0.155 nan 4.420 nan 0.000 0.271 246 P C -0.655 176.748 177.300 0.172 0.000 1.218 246 P CA -0.427 62.754 63.100 0.136 0.000 0.780 246 P CB 0.197 31.987 31.700 0.150 0.000 0.901 247 F N 3.109 123.107 119.950 0.080 0.000 2.506 247 F HA 0.112 4.642 4.527 0.006 0.000 0.371 247 F C -0.041 175.836 175.800 0.129 0.000 1.078 247 F CA -0.037 58.012 58.000 0.082 0.000 1.195 247 F CB 0.383 39.417 39.000 0.057 0.000 1.099 247 F HN 0.004 nan 8.300 nan 0.000 0.548 248 V N 8.330 128.031 119.914 -0.354 0.000 2.461 248 V HA 0.190 4.310 4.120 0.000 0.000 0.275 248 V C 0.375 176.365 176.094 -0.174 0.000 1.047 248 V CA -0.492 61.752 62.300 -0.092 0.000 0.955 248 V CB 0.970 32.786 31.823 -0.012 0.000 0.988 248 V HN 0.515 nan 8.190 nan 0.000 0.471 249 I N 6.593 127.163 120.570 -0.000 0.000 2.359 249 I HA 0.294 4.464 4.170 0.000 0.000 0.284 249 I C 0.171 176.176 176.117 -0.186 0.000 1.018 249 I CA -0.314 60.901 61.300 -0.142 0.000 1.173 249 I CB 0.711 38.644 38.000 -0.112 0.000 1.326 249 I HN 0.876 nan 8.210 nan 0.000 0.462 250 Y N 3.655 123.747 120.300 -0.346 0.000 2.563 250 Y HA 0.390 4.941 4.550 0.001 0.000 0.250 250 Y C -0.333 175.437 175.900 -0.218 0.000 1.126 250 Y CA -0.690 57.290 58.100 -0.201 0.000 1.231 250 Y CB 0.339 38.754 38.460 -0.075 0.000 1.288 250 Y HN 0.522 nan 8.280 nan 0.000 0.537 251 D N -1.710 118.145 120.400 -0.908 0.000 2.779 251 D HA 0.137 4.777 4.640 0.000 0.000 0.331 251 D C 0.611 176.572 176.300 -0.566 0.000 1.331 251 D CA -0.699 52.973 54.000 -0.548 0.000 0.866 251 D CB 0.179 40.730 40.800 -0.415 0.000 1.409 251 D HN -0.037 nan 8.370 nan 0.000 0.486 252 M N -0.234 119.278 119.600 -0.146 0.000 2.200 252 M HA -0.045 4.435 4.480 0.000 0.000 0.265 252 M C 1.487 177.716 176.300 -0.117 0.000 1.066 252 M CA 1.367 56.637 55.300 -0.050 0.000 1.127 252 M CB -0.745 31.898 32.600 0.072 0.000 1.379 252 M HN 0.532 nan 8.290 nan 0.000 0.420 253 N N 0.343 118.952 118.700 -0.152 0.000 2.084 253 N HA -0.121 4.619 4.740 0.000 0.000 0.190 253 N C 1.495 176.935 175.510 -0.117 0.000 1.030 253 N CA 2.119 55.102 53.050 -0.112 0.000 0.849 253 N CB -0.071 38.358 38.487 -0.097 0.000 1.012 253 N HN 0.127 nan 8.380 nan 0.000 0.423 254 S N 0.281 115.821 115.700 -0.266 0.000 2.368 254 S HA -0.197 4.273 4.470 0.000 0.000 0.226 254 S C 1.765 176.363 174.600 -0.002 0.000 1.044 254 S CA 1.363 59.448 58.200 -0.193 0.000 1.062 254 S CB -0.716 62.170 63.200 -0.523 0.000 0.931 254 S HN 0.390 nan 8.310 nan 0.000 0.440 255 L N 1.316 122.437 121.223 -0.170 0.000 2.042 255 L HA -0.041 4.299 4.340 0.000 0.000 0.210 255 L C 2.206 179.077 176.870 0.000 0.000 1.076 255 L CA 1.747 56.541 54.840 -0.076 0.000 0.749 255 L CB -0.684 41.317 42.059 -0.096 0.000 0.893 255 L HN 0.323 nan 8.230 nan 0.000 0.432 256 M N -1.959 117.634 119.600 -0.011 0.000 2.067 256 M HA -0.256 4.225 4.480 0.000 0.000 0.260 256 M C 2.225 178.516 176.300 -0.016 0.000 1.069 256 M CA 1.820 57.115 55.300 -0.007 0.000 1.117 256 M CB -0.409 32.187 32.600 -0.008 0.000 1.334 256 M HN 0.241 nan 8.290 nan 0.000 0.407 257 M N -0.084 119.527 119.600 0.019 0.000 2.108 257 M HA -0.179 4.301 4.480 0.000 0.000 0.257 257 M C 2.261 178.417 176.300 -0.239 0.000 1.071 257 M CA 2.088 57.392 55.300 0.007 0.000 1.093 257 M CB -1.648 31.097 32.600 0.242 0.000 1.345 257 M HN 0.491 nan 8.290 nan 0.000 0.403 258 G N -1.028 107.683 108.800 -0.148 0.000 2.396 258 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 258 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 258 G C 1.443 176.207 174.900 -0.227 0.000 1.166 258 G CA 0.505 45.359 45.100 -0.410 0.000 0.793 258 G HN 0.478 nan 8.290 nan 0.000 0.533 259 E N 0.327 120.472 120.200 -0.091 0.000 2.171 259 E HA -0.157 4.193 4.350 0.000 0.000 0.197 259 E C 1.952 178.504 176.600 -0.081 0.000 0.997 259 E CA 1.078 57.444 56.400 -0.057 0.000 0.810 259 E CB 0.028 29.714 29.700 -0.023 0.000 0.738 259 E HN 0.249 nan 8.360 nan 0.000 0.467 260 D N 0.831 121.162 120.400 -0.114 0.000 2.160 260 D HA -0.179 4.461 4.640 0.000 0.000 0.189 260 D C 0.980 177.208 176.300 -0.120 0.000 1.003 260 D CA 1.577 55.509 54.000 -0.113 0.000 0.846 260 D CB -0.115 40.602 40.800 -0.139 0.000 0.949 260 D HN 0.312 nan 8.370 nan 0.000 0.446 276 E N 0.988 121.157 120.200 -0.052 0.000 2.425 276 E HA 0.043 4.394 4.350 0.000 0.000 0.258 276 E C 0.730 177.280 176.600 -0.084 0.000 1.151 276 E CA -0.372 55.993 56.400 -0.057 0.000 0.958 276 E CB 0.508 30.172 29.700 -0.059 0.000 0.968 276 E HN 0.259 nan 8.360 nan 0.000 0.451 277 V N 1.880 121.762 119.914 -0.054 0.000 2.287 277 V HA -0.342 3.778 4.120 0.000 0.000 0.248 277 V C 2.379 178.406 176.094 -0.112 0.000 1.053 277 V CA 2.555 64.833 62.300 -0.036 0.000 1.027 277 V CB -1.142 30.704 31.823 0.038 0.000 0.646 277 V HN 0.880 nan 8.190 nan 0.000 0.447 278 A N -0.300 122.405 122.820 -0.192 0.000 1.940 278 A HA -0.200 4.120 4.320 0.000 0.000 0.219 278 A C 2.197 179.427 177.584 -0.590 0.000 1.176 278 A CA 2.085 53.921 52.037 -0.335 0.000 0.631 278 A CB -0.540 18.272 19.000 -0.315 0.000 0.814 278 A HN 0.531 nan 8.150 nan 0.000 0.446 279 I N -1.216 119.009 120.570 -0.575 0.000 2.353 279 I HA -0.196 3.974 4.170 0.000 0.000 0.248 279 I C 2.690 178.689 176.117 -0.196 0.000 1.119 279 I CA 0.913 61.906 61.300 -0.512 0.000 1.417 279 I CB -0.308 37.490 38.000 -0.336 0.000 1.078 279 I HN 0.312 nan 8.210 nan 0.000 0.421 280 R N 0.672 121.083 120.500 -0.148 0.000 2.092 280 R HA -0.090 4.250 4.340 0.000 0.000 0.231 280 R C 2.248 178.487 176.300 -0.101 0.000 1.119 280 R CA 1.241 57.280 56.100 -0.102 0.000 0.970 280 R CB -0.261 30.004 30.300 -0.058 0.000 0.864 280 R HN 0.365 nan 8.270 nan 0.000 0.440 281 I N 0.025 120.550 120.570 -0.075 0.000 2.202 281 I HA -0.262 3.908 4.170 0.000 0.000 0.242 281 I C 2.239 178.329 176.117 -0.044 0.000 1.091 281 I CA 1.087 62.367 61.300 -0.033 0.000 1.368 281 I CB -0.347 37.663 38.000 0.018 0.000 1.058 281 I HN 0.037 nan 8.210 nan 0.000 0.410 282 F N 1.981 121.814 119.950 -0.194 0.000 2.087 282 F HA -0.337 4.189 4.527 -0.000 0.000 0.299 282 F C 2.640 178.320 175.800 -0.200 0.000 1.100 282 F CA 2.009 59.919 58.000 -0.150 0.000 1.226 282 F CB -0.365 38.569 39.000 -0.109 0.000 0.983 282 F HN 0.070 nan 8.300 nan 0.000 0.479 283 Q N -0.466 119.203 119.800 -0.219 0.000 2.172 283 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 283 Q C 2.536 178.011 176.000 -0.875 0.000 0.964 283 Q CA 1.058 56.520 55.803 -0.567 0.000 0.855 283 Q CB -0.675 27.793 28.738 -0.450 0.000 0.918 283 Q HN 0.607 nan 8.270 nan 0.000 0.444 284 G N 0.401 108.908 108.800 -0.488 0.000 2.421 284 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 284 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 284 G C 1.463 176.232 174.900 -0.219 0.000 1.171 284 G CA 1.021 45.932 45.100 -0.315 0.000 0.775 284 G HN 0.382 nan 8.290 nan 0.000 0.543 285 C N 0.187 119.355 119.300 -0.221 0.000 2.425 285 C HA -0.018 4.443 4.460 0.000 0.000 0.277 285 C C 2.961 177.846 174.990 -0.176 0.000 1.280 285 C CA 0.729 59.645 59.018 -0.170 0.000 1.744 285 C CB -0.625 27.011 27.740 -0.173 0.000 1.989 285 C HN 0.421 nan 8.230 nan 0.000 0.491 286 Q N 0.183 119.808 119.800 -0.291 0.000 2.079 286 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 286 Q C 2.116 178.208 176.000 0.154 0.000 0.974 286 Q CA 1.448 57.173 55.803 -0.129 0.000 0.840 286 Q CB -0.550 28.068 28.738 -0.200 0.000 0.898 286 Q HN 0.625 nan 8.270 nan 0.000 0.430 287 F N 1.244 121.127 119.950 -0.113 0.000 2.102 287 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 287 F C 2.322 178.051 175.800 -0.119 0.000 1.105 287 F CA 0.932 58.871 58.000 -0.100 0.000 1.239 287 F CB -0.852 38.115 39.000 -0.054 0.000 0.991 287 F HN 0.069 nan 8.300 nan 0.000 0.474 288 R N 0.014 120.568 120.500 0.089 0.000 2.152 288 R HA -0.106 4.234 4.340 0.000 0.000 0.232 288 R C 2.430 178.701 176.300 -0.048 0.000 1.117 288 R CA 1.050 57.153 56.100 0.004 0.000 0.981 288 R CB -1.351 28.942 30.300 -0.011 0.000 0.870 288 R HN 0.245 nan 8.270 nan 0.000 0.451 289 S N 0.329 115.996 115.700 -0.056 0.000 2.383 289 S HA -0.070 4.400 4.470 0.000 0.000 0.227 289 S C 2.011 176.526 174.600 -0.140 0.000 1.026 289 S CA 1.010 59.147 58.200 -0.105 0.000 0.981 289 S CB -0.012 63.146 63.200 -0.069 0.000 0.818 289 S HN 0.068 nan 8.310 nan 0.000 0.472 290 V N 1.573 121.399 119.914 -0.146 0.000 2.343 290 V HA -0.160 3.960 4.120 0.000 0.000 0.247 290 V C 2.492 178.472 176.094 -0.191 0.000 1.051 290 V CA 2.292 64.447 62.300 -0.241 0.000 1.036 290 V CB -0.727 30.818 31.823 -0.464 0.000 0.654 290 V HN 0.612 nan 8.190 nan 0.000 0.451 291 E N 0.181 120.295 120.200 -0.143 0.000 2.106 291 E HA -0.175 4.175 4.350 0.000 0.000 0.192 291 E C 2.213 178.759 176.600 -0.090 0.000 0.984 291 E CA 1.179 57.516 56.400 -0.105 0.000 0.806 291 E CB -0.229 29.428 29.700 -0.072 0.000 0.750 291 E HN 0.561 nan 8.360 nan 0.000 0.458 292 A N 0.458 123.217 122.820 -0.102 0.000 1.902 292 A HA -0.128 4.192 4.320 0.000 0.000 0.217 292 A C 2.391 179.911 177.584 -0.106 0.000 1.181 292 A CA 1.379 53.357 52.037 -0.098 0.000 0.623 292 A CB -0.668 18.239 19.000 -0.155 0.000 0.818 292 A HN 0.225 nan 8.150 nan 0.000 0.443 293 V N -0.048 119.773 119.914 -0.156 0.000 2.332 293 V HA -0.347 3.773 4.120 0.000 0.000 0.248 293 V C 2.652 178.685 176.094 -0.103 0.000 1.055 293 V CA 2.374 64.579 62.300 -0.159 0.000 1.038 293 V CB -0.937 30.774 31.823 -0.187 0.000 0.651 293 V HN 0.656 nan 8.190 nan 0.000 0.450 294 Q N -0.388 119.353 119.800 -0.098 0.000 2.050 294 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 294 Q C 2.313 178.265 176.000 -0.079 0.000 0.980 294 Q CA 1.886 57.639 55.803 -0.083 0.000 0.840 294 Q CB -0.176 28.511 28.738 -0.086 0.000 0.898 294 Q HN 0.698 nan 8.270 nan 0.000 0.424 295 E N 0.406 120.566 120.200 -0.066 0.000 2.072 295 E HA -0.155 4.195 4.350 0.000 0.000 0.191 295 E C 1.913 178.461 176.600 -0.087 0.000 0.985 295 E CA 0.886 57.223 56.400 -0.105 0.000 0.801 295 E CB -0.037 29.660 29.700 -0.004 0.000 0.750 295 E HN 0.349 nan 8.360 nan 0.000 0.452 296 I N 0.874 121.493 120.570 0.081 0.000 2.394 296 I HA -0.218 3.952 4.170 0.000 0.000 0.251 296 I C 2.274 178.407 176.117 0.028 0.000 1.136 296 I CA 0.939 62.334 61.300 0.158 0.000 1.425 296 I CB -0.229 37.815 38.000 0.074 0.000 1.079 296 I HN 0.090 nan 8.210 nan 0.000 0.425 297 T N 0.124 114.652 114.554 -0.043 0.000 2.777 297 T HA -0.134 4.216 4.350 0.000 0.000 0.266 297 T C 1.831 176.472 174.700 -0.098 0.000 1.040 297 T CA 1.116 63.175 62.100 -0.068 0.000 1.141 297 T CB -0.133 68.710 68.868 -0.042 0.000 0.868 297 T HN 0.266 nan 8.240 nan 0.000 0.444 298 E N 0.546 120.682 120.200 -0.106 0.000 2.077 298 E HA -0.112 4.238 4.350 0.000 0.000 0.193 298 E C 1.869 178.369 176.600 -0.166 0.000 0.989 298 E CA 1.054 57.374 56.400 -0.133 0.000 0.800 298 E CB -0.555 29.050 29.700 -0.157 0.000 0.746 298 E HN 0.618 nan 8.360 nan 0.000 0.452 299 Y N 1.389 121.494 120.300 -0.324 0.000 2.165 299 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 299 Y C 2.264 178.025 175.900 -0.232 0.000 1.155 299 Y CA 1.709 59.629 58.100 -0.300 0.000 1.164 299 Y CB -0.461 37.832 38.460 -0.279 0.000 0.978 299 Y HN 0.020 nan 8.280 nan 0.000 0.513 300 A N 0.194 122.797 122.820 -0.361 0.000 1.933 300 A HA -0.201 4.119 4.320 0.000 0.000 0.218 300 A C 2.138 179.262 177.584 -0.766 0.000 1.175 300 A CA 1.867 53.456 52.037 -0.748 0.000 0.628 300 A CB -0.567 17.864 19.000 -0.949 0.000 0.814 300 A HN 0.523 nan 8.150 nan 0.000 0.444 301 K N 0.035 120.216 120.400 -0.365 0.000 2.442 301 K HA 0.022 4.342 4.320 0.000 0.000 0.198 301 K C 1.539 178.101 176.600 -0.065 0.000 1.042 301 K CA 1.075 57.329 56.287 -0.056 0.000 0.958 301 K CB -0.019 32.486 32.500 0.009 0.000 0.766 301 K HN 0.354 nan 8.250 nan 0.000 0.474 302 S N 0.537 116.113 115.700 -0.207 0.000 2.575 302 S HA 0.187 4.657 4.470 0.000 0.000 0.215 302 S C 0.453 175.017 174.600 -0.060 0.000 0.966 302 S CA -0.187 57.940 58.200 -0.123 0.000 0.911 302 S CB 0.118 63.189 63.200 -0.215 0.000 0.780 302 S HN 0.151 nan 8.310 nan 0.000 0.514 303 I N 3.691 124.140 120.570 -0.203 0.000 2.505 303 I HA 0.136 4.306 4.170 0.000 0.000 0.287 303 I C -2.467 173.694 176.117 0.072 0.000 1.104 303 I CA -2.152 59.101 61.300 -0.078 0.000 1.387 303 I CB 0.349 38.259 38.000 -0.150 0.000 1.404 303 I HN -0.114 nan 8.210 nan 0.000 0.528 304 P HA 0.014 nan 4.420 nan 0.000 0.261 304 P C 0.915 178.254 177.300 0.066 0.000 1.183 304 P CA 0.761 63.882 63.100 0.035 0.000 0.761 304 P CB 0.664 32.352 31.700 -0.020 0.000 0.785 305 G N 2.723 111.559 108.800 0.059 0.000 2.299 305 G HA2 -0.388 3.572 3.960 0.000 0.000 0.237 305 G HA3 -0.388 3.572 3.960 0.000 0.000 0.237 305 G C 0.911 175.857 174.900 0.077 0.000 1.027 305 G CA 0.241 45.374 45.100 0.054 0.000 0.619 305 G HN 0.497 nan 8.290 nan 0.000 0.513 306 F N 2.361 122.302 119.950 -0.015 0.000 2.095 306 F HA -0.042 4.485 4.527 0.000 0.000 0.298 306 F C 2.720 178.510 175.800 -0.016 0.000 1.104 306 F CA 3.233 61.224 58.000 -0.016 0.000 1.232 306 F CB -0.218 38.766 39.000 -0.027 0.000 0.987 306 F HN 0.506 nan 8.300 nan 0.000 0.475 307 V N -1.547 118.429 119.914 0.103 0.000 3.305 307 V HA -0.087 4.033 4.120 0.000 0.000 0.269 307 V C 1.386 177.436 176.094 -0.073 0.000 1.157 307 V CA 1.685 63.986 62.300 0.001 0.000 1.157 307 V CB -1.011 30.863 31.823 0.083 0.000 0.772 307 V HN 0.348 nan 8.190 nan 0.000 0.498 308 N N 0.369 119.025 118.700 -0.073 0.000 2.353 308 N HA 0.301 5.041 4.740 0.000 0.000 0.185 308 N C 0.527 175.974 175.510 -0.106 0.000 1.098 308 N CA 0.139 53.147 53.050 -0.069 0.000 0.872 308 N CB 0.023 38.487 38.487 -0.038 0.000 0.970 308 N HN 0.490 nan 8.380 nan 0.000 0.467 309 L N 1.013 122.127 121.223 -0.182 0.000 2.461 309 L HA 0.043 4.384 4.340 0.000 0.000 0.272 309 L C 1.011 177.773 176.870 -0.180 0.000 1.197 309 L CA -0.284 54.436 54.840 -0.200 0.000 0.836 309 L CB 0.337 42.207 42.059 -0.315 0.000 1.105 309 L HN 0.087 nan 8.230 nan 0.000 0.477 310 D N 1.546 121.870 120.400 -0.127 0.000 2.648 310 D HA -0.131 4.510 4.640 0.000 0.000 0.229 310 D C 0.770 176.994 176.300 -0.127 0.000 1.119 310 D CA 0.044 53.984 54.000 -0.100 0.000 0.850 310 D CB 0.965 41.723 40.800 -0.070 0.000 1.169 310 D HN 0.409 nan 8.370 nan 0.000 0.489 311 L N 5.352 126.515 121.223 -0.099 0.000 2.141 311 L HA -0.148 4.192 4.340 0.000 0.000 0.209 311 L C 1.838 178.664 176.870 -0.072 0.000 1.094 311 L CA 1.389 56.171 54.840 -0.097 0.000 0.763 311 L CB -0.377 41.645 42.059 -0.060 0.000 0.908 311 L HN 0.434 nan 8.230 nan 0.000 0.437 312 N N -0.218 118.451 118.700 -0.052 0.000 2.244 312 N HA -0.165 4.575 4.740 0.000 0.000 0.183 312 N C 1.211 176.706 175.510 -0.025 0.000 1.016 312 N CA 1.469 54.502 53.050 -0.028 0.000 0.866 312 N CB -0.201 38.276 38.487 -0.017 0.000 0.980 312 N HN 0.431 nan 8.380 nan 0.000 0.430 313 D N 1.197 121.564 120.400 -0.055 0.000 2.149 313 D HA -0.062 4.578 4.640 0.000 0.000 0.201 313 D C 2.009 178.263 176.300 -0.076 0.000 0.972 313 D CA 0.708 54.675 54.000 -0.055 0.000 0.835 313 D CB -0.101 40.653 40.800 -0.077 0.000 0.966 313 D HN 0.323 nan 8.370 nan 0.000 0.476 314 Q N 0.076 119.768 119.800 -0.181 0.000 2.061 314 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 314 Q C 2.309 178.343 176.000 0.056 0.000 0.984 314 Q CA 0.979 56.650 55.803 -0.220 0.000 0.846 314 Q CB -0.062 28.451 28.738 -0.376 0.000 0.902 314 Q HN 0.147 nan 8.270 nan 0.000 0.421 315 V N 0.564 120.493 119.914 0.024 0.000 2.287 315 V HA -0.291 3.829 4.120 0.000 0.000 0.248 315 V C 2.191 178.325 176.094 0.067 0.000 1.053 315 V CA 2.246 64.573 62.300 0.045 0.000 1.027 315 V CB -0.811 31.022 31.823 0.015 0.000 0.646 315 V HN 0.463 nan 8.190 nan 0.000 0.447 316 T N 0.237 114.843 114.554 0.087 0.000 2.746 316 T HA -0.098 4.252 4.350 0.000 0.000 0.267 316 T C 1.869 176.712 174.700 0.238 0.000 1.039 316 T CA 1.401 63.606 62.100 0.175 0.000 1.142 316 T CB -0.266 68.694 68.868 0.154 0.000 0.866 316 T HN 0.303 nan 8.240 nan 0.000 0.444 317 L N 0.235 121.569 121.223 0.185 0.000 2.083 317 L HA -0.035 4.305 4.340 0.000 0.000 0.209 317 L C 2.442 179.426 176.870 0.190 0.000 1.083 317 L CA 1.089 56.057 54.840 0.214 0.000 0.752 317 L CB -0.521 41.704 42.059 0.277 0.000 0.899 317 L HN 0.255 nan 8.230 nan 0.000 0.433 318 L N -0.325 120.997 121.223 0.164 0.000 2.072 318 L HA -0.195 4.145 4.340 0.000 0.000 0.205 318 L C 2.735 179.601 176.870 -0.007 0.000 1.079 318 L CA 1.114 55.998 54.840 0.073 0.000 0.752 318 L CB -0.409 41.693 42.059 0.072 0.000 0.906 318 L HN 0.228 nan 8.230 nan 0.000 0.436 319 K N -0.184 120.195 120.400 -0.035 0.000 2.044 319 K HA -0.241 4.079 4.320 0.000 0.000 0.210 319 K C 1.980 178.421 176.600 -0.266 0.000 1.049 319 K CA 1.984 58.154 56.287 -0.195 0.000 0.927 319 K CB -0.180 32.158 32.500 -0.270 0.000 0.713 319 K HN 0.241 nan 8.250 nan 0.000 0.443 320 Y N -1.214 119.074 120.300 -0.018 0.000 2.510 320 Y HA 0.130 4.680 4.550 0.001 0.000 0.273 320 Y C 2.190 178.125 175.900 0.059 0.000 1.119 320 Y CA 0.636 58.730 58.100 -0.010 0.000 1.286 320 Y CB 0.563 39.009 38.460 -0.024 0.000 1.061 320 Y HN 0.213 nan 8.280 nan 0.000 0.542 321 G N -1.481 107.412 108.800 0.154 0.000 2.762 321 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 321 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 321 G C 1.596 176.495 174.900 -0.002 0.000 1.134 321 G CA 0.532 45.686 45.100 0.089 0.000 0.781 321 G HN 0.226 nan 8.290 nan 0.000 0.528 322 V N 0.889 120.761 119.914 -0.070 0.000 2.332 322 V HA -0.222 3.898 4.120 0.000 0.000 0.248 322 V C 2.509 178.387 176.094 -0.360 0.000 1.055 322 V CA 2.641 64.811 62.300 -0.218 0.000 1.038 322 V CB -0.542 31.107 31.823 -0.290 0.000 0.651 322 V HN 0.544 nan 8.190 nan 0.000 0.450 323 H N 0.254 119.220 119.070 -0.173 0.000 2.387 323 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 323 H C 2.301 177.465 175.328 -0.273 0.000 1.090 323 H CA 1.985 57.873 56.048 -0.266 0.000 1.332 323 H CB -0.067 29.680 29.762 -0.024 0.000 1.386 323 H HN 0.570 nan 8.280 nan 0.000 0.516 324 E N 0.051 120.253 120.200 0.004 0.000 2.118 324 E HA -0.148 4.202 4.350 0.000 0.000 0.195 324 E C 1.578 178.104 176.600 -0.122 0.000 0.992 324 E CA 0.928 57.308 56.400 -0.033 0.000 0.804 324 E CB 0.090 29.785 29.700 -0.007 0.000 0.741 324 E HN 0.403 nan 8.360 nan 0.000 0.458 325 I N 0.815 121.289 120.570 -0.159 0.000 2.333 325 I HA -0.167 4.003 4.170 0.000 0.000 0.246 325 I C 2.345 178.305 176.117 -0.261 0.000 1.106 325 I CA 0.955 62.159 61.300 -0.160 0.000 1.411 325 I CB -0.865 37.057 38.000 -0.130 0.000 1.082 325 I HN 0.129 nan 8.210 nan 0.000 0.420 326 I N 0.123 120.441 120.570 -0.419 0.000 2.151 326 I HA -0.371 3.799 4.170 0.000 0.000 0.243 326 I C 2.502 178.321 176.117 -0.497 0.000 1.080 326 I CA 1.812 62.780 61.300 -0.553 0.000 1.339 326 I CB -0.442 37.069 38.000 -0.815 0.000 1.039 326 I HN 0.130 nan 8.210 nan 0.000 0.409 327 Y N 0.312 120.519 120.300 -0.155 0.000 2.395 327 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 327 Y C 2.770 178.599 175.900 -0.118 0.000 1.123 327 Y CA 0.889 58.887 58.100 -0.171 0.000 1.227 327 Y CB -1.531 36.774 38.460 -0.257 0.000 1.012 327 Y HN 0.111 nan 8.280 nan 0.000 0.552 328 T N 0.390 114.924 114.554 -0.033 0.000 2.652 328 T HA -0.214 4.136 4.350 0.000 0.000 0.267 328 T C 1.949 176.687 174.700 0.063 0.000 1.039 328 T CA 1.920 64.033 62.100 0.023 0.000 1.153 328 T CB -0.322 68.625 68.868 0.132 0.000 0.863 328 T HN 0.289 nan 8.240 nan 0.000 0.428 329 M N 0.250 119.825 119.600 -0.042 0.000 2.254 329 M HA 0.098 4.578 4.480 0.000 0.000 0.265 329 M C 2.335 178.612 176.300 -0.039 0.000 1.066 329 M CA 0.886 56.132 55.300 -0.090 0.000 1.123 329 M CB -0.676 31.749 32.600 -0.293 0.000 1.388 329 M HN 0.154 nan 8.290 nan 0.000 0.425 330 L N 1.483 122.691 121.223 -0.025 0.000 2.131 330 L HA -0.065 4.275 4.340 0.000 0.000 0.210 330 L C 2.609 179.509 176.870 0.050 0.000 1.092 330 L CA 1.857 56.703 54.840 0.011 0.000 0.759 330 L CB -0.826 41.264 42.059 0.052 0.000 0.903 330 L HN 0.223 nan 8.230 nan 0.000 0.435 331 A N -1.553 121.338 122.820 0.119 0.000 1.978 331 A HA -0.205 4.115 4.320 0.000 0.000 0.220 331 A C 2.368 180.033 177.584 0.135 0.000 1.170 331 A CA 1.874 54.007 52.037 0.160 0.000 0.636 331 A CB -0.879 18.295 19.000 0.291 0.000 0.810 331 A HN 0.529 nan 8.150 nan 0.000 0.448 332 S N -0.283 115.492 115.700 0.124 0.000 2.419 332 S HA -0.062 4.408 4.470 0.000 0.000 0.235 332 S C 1.441 176.094 174.600 0.088 0.000 1.019 332 S CA 1.263 59.523 58.200 0.099 0.000 0.982 332 S CB -0.311 62.938 63.200 0.082 0.000 0.789 332 S HN 0.550 nan 8.310 nan 0.000 0.490 333 L N -0.089 121.181 121.223 0.079 0.000 2.592 333 L HA 0.286 4.626 4.340 0.000 0.000 0.227 333 L C 0.257 177.204 176.870 0.128 0.000 1.127 333 L CA 0.190 55.086 54.840 0.092 0.000 0.884 333 L CB -0.167 41.926 42.059 0.057 0.000 1.065 333 L HN 0.261 nan 8.230 nan 0.000 0.457 334 M N 0.309 119.981 119.600 0.119 0.000 2.508 334 M HA 0.304 4.784 4.480 0.000 0.000 0.327 334 M C -0.530 175.906 176.300 0.226 0.000 1.160 334 M CA -0.538 54.856 55.300 0.157 0.000 0.980 334 M CB 2.008 34.618 32.600 0.017 0.000 1.693 334 M HN 0.020 nan 8.290 nan 0.000 0.452 335 N N 0.919 119.821 118.700 0.336 0.000 3.167 335 N HA 0.368 5.109 4.740 0.000 0.000 0.323 335 N C -0.211 175.507 175.510 0.346 0.000 1.478 335 N CA -1.033 52.186 53.050 0.281 0.000 0.753 335 N CB 0.345 38.970 38.487 0.230 0.000 1.721 335 N HN 0.595 nan 8.380 nan 0.000 0.618 336 K N -1.645 118.887 120.400 0.221 0.000 2.442 336 K HA -0.006 4.314 4.320 0.000 0.000 0.198 336 K C -0.463 176.165 176.600 0.046 0.000 1.042 336 K CA 1.305 57.681 56.287 0.148 0.000 0.958 336 K CB -0.138 32.410 32.500 0.080 0.000 0.766 336 K HN 0.388 nan 8.250 nan 0.000 0.474 337 D N 0.362 120.855 120.400 0.154 0.000 2.417 337 D HA 0.171 4.811 4.640 0.000 0.000 0.207 337 D C 0.735 177.120 176.300 0.141 0.000 1.075 337 D CA 0.692 54.773 54.000 0.135 0.000 0.851 337 D CB 1.289 42.227 40.800 0.231 0.000 0.976 337 D HN 0.436 nan 8.370 nan 0.000 0.505 338 G N -0.355 108.576 108.800 0.219 0.000 2.333 338 G HA2 0.325 4.285 3.960 0.000 0.000 0.288 338 G HA3 0.325 4.285 3.960 0.000 0.000 0.288 338 G C -2.104 172.784 174.900 -0.019 0.000 1.286 338 G CA -0.301 44.711 45.100 -0.146 0.000 0.865 338 G HN 0.053 nan 8.290 nan 0.000 0.506 339 V N 0.339 120.007 119.914 -0.411 0.000 2.760 339 V HA 0.667 4.787 4.120 0.000 0.000 0.309 339 V C -0.335 175.696 176.094 -0.106 0.000 1.077 339 V CA -0.889 61.351 62.300 -0.099 0.000 0.910 339 V CB 1.545 33.344 31.823 -0.040 0.000 1.008 339 V HN 0.815 nan 8.190 nan 0.000 0.424 340 L N 7.261 128.571 121.223 0.145 0.000 2.462 340 L HA 0.376 4.716 4.340 0.000 0.000 0.272 340 L C 0.230 177.161 176.870 0.103 0.000 1.166 340 L CA 0.387 55.345 54.840 0.195 0.000 0.880 340 L CB 0.503 42.680 42.059 0.196 0.000 1.142 340 L HN 0.673 nan 8.230 nan 0.000 0.473 341 I N -0.800 119.835 120.570 0.108 0.000 3.170 341 I HA 0.521 4.691 4.170 0.000 0.000 0.312 341 I C 0.434 176.601 176.117 0.083 0.000 1.085 341 I CA -0.909 60.438 61.300 0.078 0.000 0.999 341 I CB 1.931 39.976 38.000 0.074 0.000 1.233 341 I HN 0.571 nan 8.210 nan 0.000 0.467 342 S N 1.178 116.914 115.700 0.060 0.000 3.628 342 S HA -0.187 4.283 4.470 0.000 0.000 0.373 342 S C 0.198 174.830 174.600 0.053 0.000 0.968 342 S CA 1.241 59.473 58.200 0.053 0.000 1.215 342 S CB -1.830 61.405 63.200 0.058 0.000 0.912 342 S HN 0.956 nan 8.310 nan 0.000 0.495 343 E N -1.251 118.976 120.200 0.045 0.000 2.269 343 E HA -0.123 4.228 4.350 0.000 0.000 0.223 343 E C 1.065 177.700 176.600 0.057 0.000 1.244 343 E CA 1.762 58.188 56.400 0.042 0.000 0.713 343 E CB -1.768 27.951 29.700 0.031 0.000 1.178 343 E HN 1.655 nan 8.360 nan 0.000 0.370 344 G N -0.969 107.878 108.800 0.078 0.000 2.175 344 G HA2 -0.425 3.535 3.960 0.000 0.000 0.244 344 G HA3 -0.425 3.535 3.960 0.000 0.000 0.244 344 G C 0.788 175.752 174.900 0.107 0.000 0.982 344 G CA 0.447 45.604 45.100 0.096 0.000 0.641 344 G HN 0.428 nan 8.290 nan 0.000 0.527 345 Q N -0.154 119.708 119.800 0.102 0.000 2.331 345 Q HA 0.359 4.699 4.340 0.000 0.000 0.203 345 Q C 1.539 177.640 176.000 0.167 0.000 0.944 345 Q CA 0.806 56.675 55.803 0.112 0.000 0.892 345 Q CB 0.460 29.246 28.738 0.080 0.000 0.983 345 Q HN 0.640 nan 8.270 nan 0.000 0.482 346 G N -0.320 108.592 108.800 0.187 0.000 2.630 346 G HA2 0.543 4.503 3.960 0.000 0.000 0.296 346 G HA3 0.543 4.503 3.960 0.000 0.000 0.296 346 G C -1.914 173.163 174.900 0.295 0.000 1.285 346 G CA -0.532 44.719 45.100 0.253 0.000 0.958 346 G HN 0.100 nan 8.290 nan 0.000 0.479 347 F N 1.006 121.025 119.950 0.116 0.000 2.745 347 F HA 0.585 5.111 4.527 -0.001 0.000 0.343 347 F C -0.295 175.573 175.800 0.113 0.000 1.196 347 F CA -1.013 57.049 58.000 0.103 0.000 1.021 347 F CB 1.917 40.961 39.000 0.073 0.000 1.297 347 F HN 0.423 nan 8.300 nan 0.000 0.486 348 M N 6.559 126.015 119.600 -0.241 0.000 2.144 348 M HA 0.337 4.818 4.480 0.000 0.000 0.356 348 M C -0.074 176.069 176.300 -0.262 0.000 1.217 348 M CA -0.347 54.887 55.300 -0.110 0.000 1.087 348 M CB 1.103 33.745 32.600 0.070 0.000 1.609 348 M HN 0.761 nan 8.290 nan 0.000 0.467 349 T N 1.371 115.899 114.554 -0.044 0.000 2.899 349 T HA 0.223 4.574 4.350 0.000 0.000 0.295 349 T C 0.934 175.645 174.700 0.019 0.000 1.033 349 T CA -0.509 61.575 62.100 -0.027 0.000 1.084 349 T CB 1.087 70.040 68.868 0.142 0.000 0.979 349 T HN 0.945 nan 8.240 nan 0.000 0.532 350 R N 0.418 120.826 120.500 -0.153 0.000 2.127 350 R HA -0.124 4.216 4.340 0.000 0.000 0.238 350 R C 1.988 178.200 176.300 -0.147 0.000 1.134 350 R CA 1.440 57.300 56.100 -0.400 0.000 0.975 350 R CB -0.184 29.592 30.300 -0.874 0.000 0.865 350 R HN 0.734 nan 8.270 nan 0.000 0.447 351 E N -0.206 119.973 120.200 -0.035 0.000 2.112 351 E HA -0.127 4.223 4.350 0.000 0.000 0.190 351 E C 1.418 178.081 176.600 0.105 0.000 0.979 351 E CA 0.777 57.192 56.400 0.025 0.000 0.814 351 E CB -0.364 29.368 29.700 0.053 0.000 0.762 351 E HN 0.301 nan 8.360 nan 0.000 0.460 352 F N 0.727 120.691 119.950 0.024 0.000 2.095 352 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 352 F C 1.879 177.708 175.800 0.049 0.000 1.104 352 F CA 1.284 59.307 58.000 0.038 0.000 1.232 352 F CB -0.387 38.637 39.000 0.041 0.000 0.987 352 F HN 0.007 nan 8.300 nan 0.000 0.475 353 L N 0.117 121.320 121.223 -0.032 0.000 2.083 353 L HA -0.234 4.107 4.340 0.000 0.000 0.209 353 L C 2.514 179.352 176.870 -0.053 0.000 1.083 353 L CA 1.753 56.553 54.840 -0.066 0.000 0.752 353 L CB -0.659 41.497 42.059 0.163 0.000 0.899 353 L HN 0.092 nan 8.230 nan 0.000 0.433 354 K N -0.132 120.256 120.400 -0.020 0.000 2.148 354 K HA -0.158 4.162 4.320 0.000 0.000 0.204 354 K C 2.248 178.821 176.600 -0.046 0.000 1.050 354 K CA 1.302 57.581 56.287 -0.014 0.000 0.942 354 K CB -0.014 32.476 32.500 -0.016 0.000 0.724 354 K HN 0.314 nan 8.250 nan 0.000 0.446 355 S N 0.264 115.912 115.700 -0.086 0.000 2.507 355 S HA -0.026 4.444 4.470 0.000 0.000 0.235 355 S C 0.705 175.233 174.600 -0.120 0.000 0.988 355 S CA 0.015 58.163 58.200 -0.087 0.000 0.944 355 S CB -0.442 62.719 63.200 -0.065 0.000 0.762 355 S HN 0.165 nan 8.310 nan 0.000 0.526 356 L N 2.529 123.659 121.223 -0.154 0.000 2.439 356 L HA 0.329 4.669 4.340 0.000 0.000 0.269 356 L C 0.808 177.672 176.870 -0.010 0.000 1.179 356 L CA -0.857 53.917 54.840 -0.110 0.000 0.828 356 L CB 0.424 42.435 42.059 -0.079 0.000 1.106 356 L HN 0.366 nan 8.230 nan 0.000 0.467 357 R N 1.681 122.198 120.500 0.028 0.000 2.694 357 R HA 0.144 4.484 4.340 0.000 0.000 0.268 357 R C -0.325 176.009 176.300 0.057 0.000 1.061 357 R CA -0.569 55.555 56.100 0.042 0.000 1.133 357 R CB 0.271 30.601 30.300 0.049 0.000 1.020 357 R HN 0.359 nan 8.270 nan 0.000 0.475 358 K N 2.046 122.431 120.400 -0.025 0.000 2.489 358 K HA 0.029 4.349 4.320 0.000 0.000 0.278 358 K C -1.606 174.891 176.600 -0.172 0.000 1.000 358 K CA -1.087 55.131 56.287 -0.114 0.000 1.012 358 K CB 0.620 33.050 32.500 -0.117 0.000 0.903 358 K HN 0.577 nan 8.250 nan 0.000 0.485 359 P HA -0.001 nan 4.420 nan 0.000 0.251 359 P C 0.386 177.350 177.300 -0.560 0.000 1.223 359 P CA 0.624 63.401 63.100 -0.537 0.000 0.796 359 P CB 0.200 31.486 31.700 -0.690 0.000 1.068 360 F N 0.986 120.843 119.950 -0.154 0.000 2.234 360 F HA 0.044 4.572 4.527 0.002 0.000 0.299 360 F C 2.579 178.411 175.800 0.053 0.000 1.087 360 F CA 1.305 59.328 58.000 0.038 0.000 1.340 360 F CB -1.260 37.788 39.000 0.079 0.000 1.031 360 F HN -0.015 nan 8.300 nan 0.000 0.500 361 G N -0.716 108.151 108.800 0.112 0.000 2.559 361 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 361 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 361 G C 0.997 175.906 174.900 0.015 0.000 1.126 361 G CA 0.668 45.801 45.100 0.054 0.000 0.778 361 G HN 0.220 nan 8.290 nan 0.000 0.543 362 D N -0.362 119.979 120.400 -0.099 0.000 2.349 362 D HA 0.081 4.721 4.640 0.000 0.000 0.215 362 D C 1.723 177.959 176.300 -0.106 0.000 1.016 362 D CA -0.146 53.766 54.000 -0.146 0.000 0.870 362 D CB -0.096 40.535 40.800 -0.281 0.000 0.917 362 D HN 0.377 nan 8.370 nan 0.000 0.524 363 F N 0.275 120.245 119.950 0.034 0.000 2.084 363 F HA -0.144 4.384 4.527 0.001 0.000 0.296 363 F C 2.377 178.218 175.800 0.069 0.000 1.111 363 F CA 0.734 58.773 58.000 0.065 0.000 1.224 363 F CB 0.005 39.096 39.000 0.152 0.000 0.991 363 F HN -0.081 nan 8.300 nan 0.000 0.471 364 M N -0.369 119.414 119.600 0.306 0.000 2.287 364 M HA -0.095 4.385 4.480 0.000 0.000 0.266 364 M C 2.040 178.507 176.300 0.277 0.000 1.079 364 M CA 1.179 56.618 55.300 0.231 0.000 1.146 364 M CB -0.865 31.919 32.600 0.305 0.000 1.374 364 M HN 0.048 nan 8.290 nan 0.000 0.435 365 E N 0.739 121.111 120.200 0.285 0.000 2.085 365 E HA -0.146 4.204 4.350 0.000 0.000 0.194 365 E C -1.062 175.677 176.600 0.231 0.000 0.994 365 E CA 1.761 58.338 56.400 0.296 0.000 0.801 365 E CB -1.093 28.697 29.700 0.150 0.000 0.743 365 E HN 0.238 nan 8.360 nan 0.000 0.453 366 P HA -0.075 nan 4.420 nan 0.000 0.223 366 P C 0.449 177.816 177.300 0.112 0.000 1.151 366 P CA 1.397 64.557 63.100 0.101 0.000 0.787 366 P CB 0.075 31.797 31.700 0.037 0.000 0.788 367 K N -1.500 118.935 120.400 0.058 0.000 2.155 367 K HA -0.027 4.294 4.320 0.000 0.000 0.203 367 K C 1.787 178.420 176.600 0.054 0.000 1.052 367 K CA 1.035 57.328 56.287 0.010 0.000 0.948 367 K CB -0.528 31.883 32.500 -0.149 0.000 0.728 367 K HN 0.080 nan 8.250 nan 0.000 0.448 368 F N 2.157 122.178 119.950 0.118 0.000 2.134 368 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 368 F C 2.154 178.016 175.800 0.103 0.000 1.097 368 F CA 1.375 59.438 58.000 0.105 0.000 1.264 368 F CB -0.301 38.744 39.000 0.076 0.000 1.001 368 F HN 0.058 nan 8.300 nan 0.000 0.479 369 E N -0.526 119.849 120.200 0.291 0.000 2.058 369 E HA -0.268 4.082 4.350 0.000 0.000 0.194 369 E C 2.064 178.774 176.600 0.183 0.000 0.997 369 E CA 1.668 58.186 56.400 0.196 0.000 0.801 369 E CB -0.513 29.282 29.700 0.158 0.000 0.746 369 E HN 0.417 nan 8.360 nan 0.000 0.450 370 F N 1.490 121.485 119.950 0.075 0.000 2.075 370 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 370 F C 2.244 178.109 175.800 0.108 0.000 1.113 370 F CA 1.561 59.599 58.000 0.062 0.000 1.218 370 F CB -0.433 38.569 39.000 0.004 0.000 0.984 370 F HN -0.047 nan 8.300 nan 0.000 0.472 371 A N 0.013 122.867 122.820 0.056 0.000 1.908 371 A HA -0.138 4.182 4.320 0.000 0.000 0.218 371 A C 2.331 179.898 177.584 -0.027 0.000 1.181 371 A CA 2.001 54.034 52.037 -0.007 0.000 0.627 371 A CB -1.453 17.607 19.000 0.099 0.000 0.818 371 A HN 0.321 nan 8.150 nan 0.000 0.445 372 V N 0.080 120.018 119.914 0.040 0.000 2.295 372 V HA -0.289 3.831 4.120 0.000 0.000 0.246 372 V C 2.481 178.553 176.094 -0.036 0.000 1.049 372 V CA 2.484 64.806 62.300 0.037 0.000 1.024 372 V CB -0.600 31.274 31.823 0.084 0.000 0.648 372 V HN 0.576 nan 8.190 nan 0.000 0.447 373 K N -1.179 119.180 120.400 -0.069 0.000 2.155 373 K HA -0.118 4.202 4.320 0.000 0.000 0.203 373 K C 2.051 178.558 176.600 -0.155 0.000 1.052 373 K CA 1.392 57.624 56.287 -0.092 0.000 0.948 373 K CB -0.246 32.220 32.500 -0.058 0.000 0.728 373 K HN 0.423 nan 8.250 nan 0.000 0.448 374 F N 2.738 122.401 119.950 -0.479 0.000 2.128 374 F HA -0.118 4.409 4.527 0.000 0.000 0.295 374 F C 1.619 177.228 175.800 -0.317 0.000 1.100 374 F CA 1.313 58.993 58.000 -0.534 0.000 1.260 374 F CB -0.132 38.264 39.000 -1.006 0.000 1.009 374 F HN -0.003 nan 8.300 nan 0.000 0.476 375 N N 0.793 119.363 118.700 -0.217 0.000 2.289 375 N HA -0.104 4.636 4.740 0.000 0.000 0.184 375 N C 1.865 177.245 175.510 -0.217 0.000 1.016 375 N CA 1.120 54.041 53.050 -0.214 0.000 0.872 375 N CB -0.739 37.711 38.487 -0.061 0.000 0.973 375 N HN 0.385 nan 8.380 nan 0.000 0.433 376 A N 0.590 123.299 122.820 -0.184 0.000 2.125 376 A HA -0.000 4.320 4.320 0.000 0.000 0.219 376 A C 2.074 179.535 177.584 -0.205 0.000 1.156 376 A CA 0.610 52.556 52.037 -0.152 0.000 0.671 376 A CB -0.510 18.428 19.000 -0.103 0.000 0.794 376 A HN 0.233 nan 8.150 nan 0.000 0.459 377 L N -1.248 119.785 121.223 -0.317 0.000 2.492 377 L HA 0.007 4.347 4.340 0.000 0.000 0.223 377 L C 0.258 176.883 176.870 -0.408 0.000 1.132 377 L CA 0.464 55.084 54.840 -0.366 0.000 0.850 377 L CB -0.501 41.268 42.059 -0.484 0.000 0.966 377 L HN 0.463 nan 8.230 nan 0.000 0.454 378 E N 0.575 120.559 120.200 -0.359 0.000 2.416 378 E HA -0.199 4.152 4.350 0.000 0.000 0.249 378 E C -0.299 176.129 176.600 -0.287 0.000 1.124 378 E CA -0.006 56.238 56.400 -0.260 0.000 0.732 378 E CB -1.755 27.850 29.700 -0.159 0.000 1.286 378 E HN 0.430 nan 8.360 nan 0.000 0.394 379 L N 1.273 122.267 121.223 -0.382 0.000 2.439 379 L HA 0.200 4.540 4.340 0.000 0.000 0.269 379 L C 1.031 177.842 176.870 -0.098 0.000 1.179 379 L CA -0.095 54.584 54.840 -0.268 0.000 0.828 379 L CB 0.239 42.056 42.059 -0.402 0.000 1.106 379 L HN 0.163 nan 8.230 nan 0.000 0.467 380 D N -0.494 119.914 120.400 0.014 0.000 2.569 380 D HA 0.124 4.764 4.640 0.000 0.000 0.266 380 D C 0.295 176.587 176.300 -0.015 0.000 1.164 380 D CA -0.639 53.369 54.000 0.013 0.000 1.071 380 D CB 0.656 41.468 40.800 0.021 0.000 1.183 380 D HN 0.331 nan 8.370 nan 0.000 0.613 381 D N -0.662 119.733 120.400 -0.009 0.000 2.144 381 D HA -0.170 4.470 4.640 0.000 0.000 0.199 381 D C 1.966 178.124 176.300 -0.237 0.000 0.984 381 D CA 1.995 55.896 54.000 -0.166 0.000 0.834 381 D CB -0.204 40.618 40.800 0.036 0.000 0.955 381 D HN 0.496 nan 8.370 nan 0.000 0.465 382 S N 0.919 116.612 115.700 -0.011 0.000 2.368 382 S HA -0.157 4.313 4.470 0.000 0.000 0.225 382 S C 1.530 176.142 174.600 0.020 0.000 1.030 382 S CA 1.057 59.266 58.200 0.015 0.000 0.999 382 S CB -0.105 62.970 63.200 -0.208 0.000 0.844 382 S HN 0.044 nan 8.310 nan 0.000 0.459 383 D N 1.899 122.312 120.400 0.023 0.000 2.117 383 D HA 0.036 4.677 4.640 0.000 0.000 0.198 383 D C 2.067 178.437 176.300 0.116 0.000 0.982 383 D CA 0.976 55.029 54.000 0.088 0.000 0.828 383 D CB -0.439 40.418 40.800 0.095 0.000 0.967 383 D HN 0.388 nan 8.370 nan 0.000 0.464 384 L N 0.921 122.166 121.223 0.035 0.000 2.083 384 L HA -0.124 4.216 4.340 0.000 0.000 0.209 384 L C 2.596 179.578 176.870 0.185 0.000 1.083 384 L CA 0.930 55.849 54.840 0.132 0.000 0.752 384 L CB -0.420 41.699 42.059 0.100 0.000 0.899 384 L HN -0.034 nan 8.230 nan 0.000 0.433 385 A N 0.617 123.415 122.820 -0.037 0.000 1.908 385 A HA -0.213 4.107 4.320 0.000 0.000 0.218 385 A C 2.177 179.965 177.584 0.339 0.000 1.181 385 A CA 1.873 53.996 52.037 0.144 0.000 0.627 385 A CB -0.675 18.375 19.000 0.084 0.000 0.818 385 A HN 0.416 nan 8.150 nan 0.000 0.445 386 I N -2.406 118.334 120.570 0.283 0.000 2.333 386 I HA -0.122 4.048 4.170 0.000 0.000 0.246 386 I C 2.332 178.637 176.117 0.313 0.000 1.106 386 I CA 1.150 62.622 61.300 0.288 0.000 1.411 386 I CB -0.485 37.658 38.000 0.238 0.000 1.082 386 I HN 0.376 nan 8.210 nan 0.000 0.420 387 F N 2.998 123.061 119.950 0.189 0.000 2.063 387 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 387 F C 2.416 178.323 175.800 0.178 0.000 1.109 387 F CA 2.296 60.410 58.000 0.190 0.000 1.212 387 F CB -0.323 38.806 39.000 0.215 0.000 0.973 387 F HN 0.055 nan 8.300 nan 0.000 0.480 388 I N -0.923 119.805 120.570 0.264 0.000 2.286 388 I HA -0.104 4.066 4.170 0.000 0.000 0.248 388 I C 2.345 178.554 176.117 0.152 0.000 1.115 388 I CA 1.502 62.880 61.300 0.130 0.000 1.392 388 I CB -1.408 36.686 38.000 0.156 0.000 1.065 388 I HN 0.149 nan 8.210 nan 0.000 0.418 389 A N 1.587 124.571 122.820 0.273 0.000 1.902 389 A HA -0.072 4.248 4.320 0.000 0.000 0.217 389 A C 2.434 180.078 177.584 0.101 0.000 1.181 389 A CA 2.006 54.169 52.037 0.210 0.000 0.623 389 A CB -1.104 18.031 19.000 0.225 0.000 0.818 389 A HN 0.348 nan 8.150 nan 0.000 0.443 390 V N 0.249 120.207 119.914 0.074 0.000 2.287 390 V HA -0.303 3.818 4.120 0.000 0.000 0.248 390 V C 2.432 178.510 176.094 -0.027 0.000 1.053 390 V CA 2.203 64.522 62.300 0.032 0.000 1.027 390 V CB -0.675 31.163 31.823 0.026 0.000 0.646 390 V HN 0.584 nan 8.190 nan 0.000 0.447 391 I N -0.523 119.974 120.570 -0.121 0.000 2.226 391 I HA -0.258 3.913 4.170 0.000 0.000 0.245 391 I C 2.254 178.359 176.117 -0.020 0.000 1.100 391 I CA 1.771 62.996 61.300 -0.126 0.000 1.374 391 I CB -0.291 37.571 38.000 -0.230 0.000 1.057 391 I HN 0.243 nan 8.210 nan 0.000 0.413 392 I N 0.136 120.714 120.570 0.013 0.000 2.286 392 I HA -0.249 3.921 4.170 0.000 0.000 0.248 392 I C 1.247 177.430 176.117 0.109 0.000 1.115 392 I CA 1.254 62.588 61.300 0.056 0.000 1.392 392 I CB -0.110 37.901 38.000 0.018 0.000 1.065 392 I HN 0.143 nan 8.210 nan 0.000 0.418 393 L N 1.022 122.305 121.223 0.101 0.000 2.955 393 L HA 0.125 4.465 4.340 0.000 0.000 0.238 393 L C 0.298 177.216 176.870 0.079 0.000 1.359 393 L CA 0.214 55.127 54.840 0.122 0.000 1.214 393 L CB -0.447 41.687 42.059 0.125 0.000 1.600 393 L HN -0.023 nan 8.230 nan 0.000 0.442 394 S N -0.189 115.552 115.700 0.067 0.000 2.439 394 S HA 0.249 4.719 4.470 0.000 0.000 0.282 394 S C 1.397 176.018 174.600 0.034 0.000 1.170 394 S CA -0.317 57.908 58.200 0.041 0.000 1.054 394 S CB 1.414 64.634 63.200 0.033 0.000 0.956 394 S HN 0.532 nan 8.310 nan 0.000 0.490 395 G N 1.846 110.662 108.800 0.025 0.000 2.679 395 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 395 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 395 G C 0.721 175.618 174.900 -0.005 0.000 1.137 395 G CA 0.166 45.274 45.100 0.013 0.000 0.787 395 G HN 0.772 nan 8.290 nan 0.000 0.534 396 D N -0.192 120.202 120.400 -0.011 0.000 2.388 396 D HA 0.054 4.694 4.640 0.000 0.000 0.221 396 D C 0.530 176.785 176.300 -0.075 0.000 1.133 396 D CA -0.503 53.479 54.000 -0.030 0.000 0.831 396 D CB 0.076 40.867 40.800 -0.015 0.000 0.962 396 D HN -0.095 nan 8.370 nan 0.000 0.502 397 R N 1.556 121.996 120.500 -0.101 0.000 2.491 397 R HA 0.301 4.642 4.340 0.000 0.000 0.283 397 R C -2.300 173.809 176.300 -0.318 0.000 1.072 397 R CA -2.117 53.826 56.100 -0.262 0.000 1.048 397 R CB -0.783 29.404 30.300 -0.189 0.000 0.983 397 R HN 0.095 nan 8.270 nan 0.000 0.450 398 P HA 0.030 nan 4.420 nan 0.000 0.265 398 P C 0.612 177.802 177.300 -0.182 0.000 1.193 398 P CA 0.826 63.730 63.100 -0.326 0.000 0.765 398 P CB 0.482 31.942 31.700 -0.399 0.000 0.823 399 G N 1.947 110.703 108.800 -0.073 0.000 2.143 399 G HA2 -0.249 3.712 3.960 0.000 0.000 0.249 399 G HA3 -0.249 3.712 3.960 0.000 0.000 0.249 399 G C -0.006 174.890 174.900 -0.007 0.000 0.981 399 G CA -0.468 44.624 45.100 -0.013 0.000 0.665 399 G HN 0.459 nan 8.290 nan 0.000 0.528 400 L N 0.475 121.682 121.223 -0.026 0.000 2.455 400 L HA 0.276 4.617 4.340 0.000 0.000 0.272 400 L C 2.116 178.978 176.870 -0.014 0.000 1.174 400 L CA -0.479 54.352 54.840 -0.015 0.000 0.869 400 L CB 0.651 42.698 42.059 -0.021 0.000 1.130 400 L HN 0.121 nan 8.230 nan 0.000 0.474 401 L N 2.539 123.754 121.223 -0.014 0.000 2.102 401 L HA -0.016 4.324 4.340 0.000 0.000 0.202 401 L C 0.302 177.162 176.870 -0.016 0.000 1.076 401 L CA 1.068 55.899 54.840 -0.015 0.000 0.761 401 L CB -0.156 41.893 42.059 -0.017 0.000 0.921 401 L HN 0.683 nan 8.230 nan 0.000 0.444 402 N N -0.824 117.864 118.700 -0.021 0.000 2.696 402 N HA 0.204 4.945 4.740 0.000 0.000 0.246 402 N C 0.548 176.048 175.510 -0.016 0.000 1.057 402 N CA -0.272 52.766 53.050 -0.019 0.000 0.867 402 N CB 1.988 40.460 38.487 -0.025 0.000 1.141 402 N HN -0.178 nan 8.380 nan 0.000 0.517 403 V N 1.534 121.442 119.914 -0.010 0.000 2.453 403 V HA -0.200 3.920 4.120 0.000 0.000 0.247 403 V C 2.437 178.531 176.094 0.001 0.000 1.048 403 V CA 1.439 63.736 62.300 -0.005 0.000 1.049 403 V CB -0.270 31.550 31.823 -0.005 0.000 0.672 403 V HN 0.662 nan 8.190 nan 0.000 0.457 404 K N 0.430 120.830 120.400 -0.000 0.000 2.032 404 K HA -0.155 4.165 4.320 0.000 0.000 0.209 404 K C -0.078 176.526 176.600 0.006 0.000 1.048 404 K CA 1.932 58.222 56.287 0.004 0.000 0.927 404 K CB -1.192 31.310 32.500 0.002 0.000 0.712 404 K HN 0.425 nan 8.250 nan 0.000 0.441 405 P HA -0.130 nan 4.420 nan 0.000 0.218 405 P C 1.534 178.841 177.300 0.011 0.000 1.149 405 P CA 1.232 64.332 63.100 0.001 0.000 0.817 405 P CB -0.100 31.592 31.700 -0.013 0.000 0.785 406 I N 0.291 120.867 120.570 0.011 0.000 2.202 406 I HA -0.201 3.969 4.170 0.000 0.000 0.242 406 I C 2.495 178.636 176.117 0.040 0.000 1.091 406 I CA 1.517 62.835 61.300 0.030 0.000 1.368 406 I CB -0.743 37.273 38.000 0.026 0.000 1.058 406 I HN -0.052 nan 8.210 nan 0.000 0.410 407 E N 0.722 120.940 120.200 0.030 0.000 2.153 407 E HA -0.228 4.122 4.350 0.000 0.000 0.194 407 E C 1.646 178.269 176.600 0.038 0.000 0.988 407 E CA 1.231 57.652 56.400 0.034 0.000 0.811 407 E CB -0.066 29.649 29.700 0.026 0.000 0.746 407 E HN 0.462 nan 8.360 nan 0.000 0.466 408 D N 0.589 121.008 120.400 0.032 0.000 2.117 408 D HA -0.111 4.529 4.640 0.000 0.000 0.198 408 D C 1.982 178.307 176.300 0.042 0.000 0.982 408 D CA 0.776 54.796 54.000 0.033 0.000 0.828 408 D CB -0.136 40.678 40.800 0.023 0.000 0.967 408 D HN 0.189 nan 8.370 nan 0.000 0.464 409 I N 0.713 121.311 120.570 0.047 0.000 2.142 409 I HA -0.276 3.894 4.170 0.000 0.000 0.240 409 I C 2.629 178.789 176.117 0.072 0.000 1.078 409 I CA 1.083 62.420 61.300 0.061 0.000 1.343 409 I CB -0.271 37.774 38.000 0.075 0.000 1.046 409 I HN -0.000 nan 8.210 nan 0.000 0.405 410 Q N 0.670 120.514 119.800 0.073 0.000 2.135 410 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 410 Q C 1.719 177.770 176.000 0.084 0.000 0.981 410 Q CA 1.904 57.755 55.803 0.079 0.000 0.856 410 Q CB 0.014 28.794 28.738 0.069 0.000 0.902 410 Q HN 0.456 nan 8.270 nan 0.000 0.425 411 D N 0.017 120.460 120.400 0.072 0.000 2.123 411 D HA -0.149 4.491 4.640 0.000 0.000 0.196 411 D C 1.576 177.921 176.300 0.075 0.000 0.992 411 D CA 1.079 55.124 54.000 0.074 0.000 0.833 411 D CB -0.402 40.432 40.800 0.057 0.000 0.954 411 D HN 0.230 nan 8.370 nan 0.000 0.455 412 N N 0.106 118.845 118.700 0.065 0.000 2.120 412 N HA -0.067 4.673 4.740 0.000 0.000 0.188 412 N C 1.885 177.442 175.510 0.078 0.000 1.024 412 N CA 0.631 53.717 53.050 0.061 0.000 0.852 412 N CB -0.265 38.253 38.487 0.052 0.000 1.003 412 N HN 0.121 nan 8.380 nan 0.000 0.424 413 L N -0.054 121.226 121.223 0.095 0.000 2.042 413 L HA -0.168 4.173 4.340 0.000 0.000 0.210 413 L C 2.184 179.142 176.870 0.146 0.000 1.076 413 L CA 0.846 55.757 54.840 0.120 0.000 0.749 413 L CB -0.414 41.719 42.059 0.123 0.000 0.893 413 L HN 0.239 nan 8.230 nan 0.000 0.432 414 L N -0.978 120.340 121.223 0.159 0.000 2.056 414 L HA -0.223 4.117 4.340 0.000 0.000 0.207 414 L C 2.730 179.690 176.870 0.150 0.000 1.078 414 L CA 1.257 56.241 54.840 0.241 0.000 0.749 414 L CB -0.437 41.782 42.059 0.267 0.000 0.901 414 L HN 0.299 nan 8.230 nan 0.000 0.433 415 Q N -0.426 119.416 119.800 0.071 0.000 2.084 415 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 415 Q C 2.415 178.405 176.000 -0.018 0.000 0.978 415 Q CA 1.598 57.394 55.803 -0.012 0.000 0.844 415 Q CB -0.290 28.451 28.738 0.006 0.000 0.898 415 Q HN 0.579 nan 8.270 nan 0.000 0.426 416 A N 0.843 123.687 122.820 0.040 0.000 1.898 416 A HA -0.166 4.154 4.320 0.000 0.000 0.216 416 A C 2.036 179.658 177.584 0.063 0.000 1.181 416 A CA 1.077 53.144 52.037 0.051 0.000 0.620 416 A CB -0.547 18.504 19.000 0.084 0.000 0.819 416 A HN 0.336 nan 8.150 nan 0.000 0.442 417 L N 0.253 121.547 121.223 0.118 0.000 2.017 417 L HA -0.147 4.193 4.340 0.000 0.000 0.208 417 L C 2.275 179.192 176.870 0.079 0.000 1.073 417 L CA 2.707 57.660 54.840 0.189 0.000 0.745 417 L CB -0.733 41.545 42.059 0.365 0.000 0.894 417 L HN 0.619 nan 8.230 nan 0.000 0.432 418 E N -0.835 119.250 120.200 -0.191 0.000 2.085 418 E HA -0.281 4.069 4.350 0.000 0.000 0.194 418 E C 2.196 178.654 176.600 -0.238 0.000 0.994 418 E CA 1.674 57.718 56.400 -0.593 0.000 0.801 418 E CB -0.263 28.880 29.700 -0.928 0.000 0.743 418 E HN 0.440 nan 8.360 nan 0.000 0.453 419 L N 1.223 122.364 121.223 -0.136 0.000 2.056 419 L HA -0.175 4.165 4.340 0.000 0.000 0.207 419 L C 2.489 179.341 176.870 -0.030 0.000 1.078 419 L CA 2.058 56.855 54.840 -0.072 0.000 0.749 419 L CB -0.734 41.296 42.059 -0.049 0.000 0.901 419 L HN 0.171 nan 8.230 nan 0.000 0.433 420 Q N -0.301 119.500 119.800 0.002 0.000 2.061 420 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 420 Q C 2.082 178.105 176.000 0.039 0.000 0.984 420 Q CA 2.326 58.143 55.803 0.022 0.000 0.846 420 Q CB -0.546 28.230 28.738 0.063 0.000 0.902 420 Q HN 0.613 nan 8.270 nan 0.000 0.421 421 L N -0.162 121.116 121.223 0.091 0.000 2.093 421 L HA -0.142 4.198 4.340 0.000 0.000 0.208 421 L C 2.513 179.447 176.870 0.108 0.000 1.085 421 L CA 1.036 55.977 54.840 0.168 0.000 0.755 421 L CB -0.497 41.686 42.059 0.207 0.000 0.904 421 L HN 0.157 nan 8.230 nan 0.000 0.435 422 K N 0.423 120.843 120.400 0.034 0.000 2.057 422 K HA -0.101 4.219 4.320 0.000 0.000 0.207 422 K C 2.102 178.696 176.600 -0.010 0.000 1.049 422 K CA 1.363 57.656 56.287 0.010 0.000 0.931 422 K CB -0.323 32.162 32.500 -0.025 0.000 0.714 422 K HN 0.295 nan 8.250 nan 0.000 0.440 423 L N 0.602 121.806 121.223 -0.031 0.000 2.131 423 L HA -0.122 4.219 4.340 0.000 0.000 0.206 423 L C 2.092 178.899 176.870 -0.105 0.000 1.087 423 L CA 0.852 55.658 54.840 -0.056 0.000 0.767 423 L CB -0.294 41.732 42.059 -0.054 0.000 0.917 423 L HN 0.124 nan 8.230 nan 0.000 0.441 424 N N -1.150 117.457 118.700 -0.154 0.000 2.376 424 N HA -0.083 4.657 4.740 0.000 0.000 0.177 424 N C 0.397 175.550 175.510 -0.596 0.000 1.024 424 N CA 0.843 53.674 53.050 -0.366 0.000 0.893 424 N CB 0.344 38.581 38.487 -0.418 0.000 0.980 424 N HN 0.255 nan 8.380 nan 0.000 0.439 425 H N -0.747 118.307 119.070 -0.026 0.000 2.379 425 H HA 0.249 4.805 4.556 0.000 0.000 0.229 425 H C -1.814 173.504 175.328 -0.017 0.000 1.423 425 H CA -1.212 54.821 56.048 -0.026 0.000 1.375 425 H CB 1.391 31.136 29.762 -0.029 0.000 1.592 425 H HN 0.268 nan 8.280 nan 0.000 0.507 426 P HA -0.107 nan 4.420 nan 0.000 0.220 426 P C 0.724 178.043 177.300 0.032 0.000 1.148 426 P CA 1.060 64.173 63.100 0.022 0.000 0.803 426 P CB 0.558 32.255 31.700 -0.005 0.000 0.782 427 E N -0.542 119.681 120.200 0.037 0.000 2.465 427 E HA 0.108 4.459 4.350 0.000 0.000 0.195 427 E C 0.240 176.859 176.600 0.032 0.000 1.028 427 E CA -0.186 56.231 56.400 0.028 0.000 0.899 427 E CB 0.173 29.883 29.700 0.017 0.000 1.032 427 E HN 0.014 nan 8.360 nan 0.000 0.468 428 S N 1.342 117.072 115.700 0.049 0.000 2.416 428 S HA 0.099 4.569 4.470 0.000 0.000 0.287 428 S C -0.008 174.606 174.600 0.023 0.000 1.139 428 S CA -0.458 57.757 58.200 0.024 0.000 1.058 428 S CB 0.786 63.991 63.200 0.008 0.000 0.967 428 S HN 0.144 nan 8.310 nan 0.000 0.495 429 S N 4.659 120.366 115.700 0.012 0.000 2.498 429 S HA 0.079 4.549 4.470 0.000 0.000 0.281 429 S C 0.410 175.026 174.600 0.026 0.000 1.265 429 S CA 0.039 58.251 58.200 0.019 0.000 1.071 429 S CB -0.115 63.092 63.200 0.012 0.000 0.894 429 S HN 0.821 nan 8.310 nan 0.000 0.491 430 Q N 1.825 121.654 119.800 0.048 0.000 2.457 430 Q HA -0.204 4.136 4.340 0.000 0.000 0.283 430 Q C 0.538 176.585 176.000 0.079 0.000 1.234 430 Q CA 0.688 56.534 55.803 0.071 0.000 0.877 430 Q CB -2.122 26.648 28.738 0.054 0.000 1.250 430 Q HN 0.819 nan 8.270 nan 0.000 0.481 431 L N -0.751 120.520 121.223 0.081 0.000 2.017 431 L HA -0.116 4.224 4.340 0.000 0.000 0.208 431 L C 1.848 178.798 176.870 0.132 0.000 1.073 431 L CA 2.266 57.140 54.840 0.057 0.000 0.745 431 L CB -0.554 41.517 42.059 0.020 0.000 0.894 431 L HN 0.382 nan 8.230 nan 0.000 0.432 432 F N 0.529 120.502 119.950 0.038 0.000 2.065 432 F HA -0.280 4.247 4.527 0.000 0.000 0.298 432 F C 2.361 178.209 175.800 0.080 0.000 1.112 432 F CA 1.770 59.812 58.000 0.069 0.000 1.212 432 F CB -0.940 38.100 39.000 0.067 0.000 0.975 432 F HN 0.178 nan 8.300 nan 0.000 0.476 433 A N -0.072 122.778 122.820 0.049 0.000 1.908 433 A HA -0.250 4.071 4.320 0.000 0.000 0.218 433 A C 2.288 179.845 177.584 -0.045 0.000 1.181 433 A CA 2.081 54.084 52.037 -0.056 0.000 0.627 433 A CB -0.742 18.280 19.000 0.036 0.000 0.818 433 A HN 0.492 nan 8.150 nan 0.000 0.445 434 K N -1.087 119.315 120.400 0.003 0.000 2.097 434 K HA -0.019 4.301 4.320 0.000 0.000 0.205 434 K C 1.871 178.499 176.600 0.048 0.000 1.050 434 K CA 1.102 57.399 56.287 0.016 0.000 0.938 434 K CB -0.305 32.194 32.500 -0.001 0.000 0.718 434 K HN 0.352 nan 8.250 nan 0.000 0.442 435 L N 1.221 122.471 121.223 0.045 0.000 1.989 435 L HA -0.206 4.134 4.340 0.000 0.000 0.211 435 L C 2.057 179.060 176.870 0.222 0.000 1.071 435 L CA 1.535 56.469 54.840 0.156 0.000 0.749 435 L CB -0.314 41.837 42.059 0.152 0.000 0.890 435 L HN 0.159 nan 8.230 nan 0.000 0.431 436 L N -1.423 119.790 121.223 -0.017 0.000 2.079 436 L HA -0.239 4.102 4.340 0.000 0.000 0.210 436 L C 2.616 179.511 176.870 0.043 0.000 1.081 436 L CA 0.952 55.757 54.840 -0.058 0.000 0.752 436 L CB -0.671 41.230 42.059 -0.265 0.000 0.896 436 L HN 0.402 nan 8.230 nan 0.000 0.433 437 Q N 0.317 120.151 119.800 0.056 0.000 2.124 437 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 437 Q C 2.185 178.282 176.000 0.161 0.000 0.977 437 Q CA 1.233 57.086 55.803 0.083 0.000 0.850 437 Q CB 0.074 28.852 28.738 0.067 0.000 0.901 437 Q HN 0.377 nan 8.270 nan 0.000 0.429 438 K N 0.119 120.677 120.400 0.262 0.000 2.147 438 K HA -0.065 4.255 4.320 0.000 0.000 0.205 438 K C 2.089 178.908 176.600 0.366 0.000 1.049 438 K CA 0.948 57.482 56.287 0.411 0.000 0.936 438 K CB -0.341 32.519 32.500 0.599 0.000 0.722 438 K HN 0.331 nan 8.250 nan 0.000 0.446 439 M N 0.316 120.088 119.600 0.287 0.000 2.159 439 M HA -0.133 4.347 4.480 0.000 0.000 0.263 439 M C 2.017 178.348 176.300 0.052 0.000 1.063 439 M CA 1.598 56.955 55.300 0.094 0.000 1.110 439 M CB -0.707 31.874 32.600 -0.032 0.000 1.374 439 M HN 0.043 nan 8.290 nan 0.000 0.411 440 T N 0.351 114.946 114.554 0.068 0.000 2.746 440 T HA -0.128 4.222 4.350 0.000 0.000 0.267 440 T C 1.253 175.978 174.700 0.042 0.000 1.039 440 T CA 1.488 63.614 62.100 0.043 0.000 1.142 440 T CB -0.382 68.511 68.868 0.041 0.000 0.866 440 T HN 0.351 nan 8.240 nan 0.000 0.444 441 D N 1.181 121.636 120.400 0.091 0.000 2.178 441 D HA 0.009 4.649 4.640 0.000 0.000 0.201 441 D C 2.070 178.344 176.300 -0.043 0.000 0.980 441 D CA 0.526 54.577 54.000 0.085 0.000 0.842 441 D CB -0.415 40.522 40.800 0.228 0.000 0.948 441 D HN 0.315 nan 8.370 nan 0.000 0.472 442 L N 0.405 121.564 121.223 -0.106 0.000 2.083 442 L HA -0.119 4.221 4.340 0.000 0.000 0.209 442 L C 2.548 179.352 176.870 -0.110 0.000 1.083 442 L CA 1.044 55.732 54.840 -0.254 0.000 0.752 442 L CB -0.158 41.781 42.059 -0.201 0.000 0.899 442 L HN -0.055 nan 8.230 nan 0.000 0.433 443 R N -0.594 119.877 120.500 -0.048 0.000 2.096 443 R HA -0.219 4.121 4.340 0.000 0.000 0.235 443 R C 2.252 178.503 176.300 -0.081 0.000 1.127 443 R CA 1.369 57.452 56.100 -0.029 0.000 0.968 443 R CB -0.247 30.042 30.300 -0.018 0.000 0.861 443 R HN 0.276 nan 8.270 nan 0.000 0.440 444 Q N 0.973 120.727 119.800 -0.076 0.000 2.083 444 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 444 Q C 1.942 177.896 176.000 -0.077 0.000 0.969 444 Q CA 1.256 57.012 55.803 -0.079 0.000 0.838 444 Q CB -0.050 28.660 28.738 -0.046 0.000 0.900 444 Q HN 0.142 nan 8.270 nan 0.000 0.436 445 I N 0.089 120.600 120.570 -0.100 0.000 2.145 445 I HA -0.275 3.895 4.170 0.000 0.000 0.244 445 I C 2.185 178.263 176.117 -0.065 0.000 1.075 445 I CA 1.147 62.367 61.300 -0.133 0.000 1.332 445 I CB -1.268 36.560 38.000 -0.286 0.000 1.033 445 I HN 0.124 nan 8.210 nan 0.000 0.410 446 V N 0.456 120.375 119.914 0.008 0.000 2.307 446 V HA -0.251 3.869 4.120 0.000 0.000 0.245 446 V C 2.527 178.686 176.094 0.109 0.000 1.045 446 V CA 2.168 64.558 62.300 0.151 0.000 1.024 446 V CB -1.124 30.854 31.823 0.257 0.000 0.651 446 V HN 0.428 nan 8.190 nan 0.000 0.449 447 T N -0.083 114.435 114.554 -0.060 0.000 2.665 447 T HA -0.272 4.078 4.350 0.000 0.000 0.268 447 T C 1.804 176.483 174.700 -0.036 0.000 1.035 447 T CA 2.058 64.077 62.100 -0.134 0.000 1.151 447 T CB -0.311 68.412 68.868 -0.242 0.000 0.862 447 T HN 0.609 nan 8.240 nan 0.000 0.438 448 E N -0.233 119.947 120.200 -0.033 0.000 2.077 448 E HA -0.182 4.168 4.350 0.000 0.000 0.193 448 E C 2.134 178.726 176.600 -0.014 0.000 0.989 448 E CA 1.192 57.570 56.400 -0.038 0.000 0.800 448 E CB -0.222 29.451 29.700 -0.046 0.000 0.746 448 E HN 0.612 nan 8.360 nan 0.000 0.452 449 H N 0.379 119.430 119.070 -0.031 0.000 2.352 449 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 449 H C 1.944 177.309 175.328 0.061 0.000 1.097 449 H CA 1.748 57.831 56.048 0.058 0.000 1.311 449 H CB 0.021 29.820 29.762 0.061 0.000 1.377 449 H HN -0.058 nan 8.280 nan 0.000 0.504 450 V N 0.484 120.462 119.914 0.107 0.000 2.515 450 V HA -0.226 3.894 4.120 0.000 0.000 0.250 450 V C 2.251 178.301 176.094 -0.072 0.000 1.058 450 V CA 1.929 64.229 62.300 -0.000 0.000 1.064 450 V CB -0.469 31.444 31.823 0.148 0.000 0.675 450 V HN 0.522 nan 8.190 nan 0.000 0.461 451 Q N -0.464 119.300 119.800 -0.060 0.000 2.084 451 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 451 Q C 2.338 178.242 176.000 -0.159 0.000 0.978 451 Q CA 1.452 57.199 55.803 -0.093 0.000 0.844 451 Q CB -0.181 28.504 28.738 -0.087 0.000 0.898 451 Q HN 0.535 nan 8.270 nan 0.000 0.426 452 L N 0.290 121.380 121.223 -0.223 0.000 2.056 452 L HA -0.201 4.139 4.340 0.000 0.000 0.207 452 L C 2.271 178.986 176.870 -0.257 0.000 1.078 452 L CA 0.893 55.519 54.840 -0.357 0.000 0.749 452 L CB -0.331 41.340 42.059 -0.646 0.000 0.901 452 L HN 0.297 nan 8.230 nan 0.000 0.433 453 L N -0.883 120.251 121.223 -0.148 0.000 2.079 453 L HA -0.275 4.066 4.340 0.000 0.000 0.210 453 L C 2.647 179.449 176.870 -0.114 0.000 1.081 453 L CA 1.137 55.930 54.840 -0.079 0.000 0.752 453 L CB -0.417 41.500 42.059 -0.237 0.000 0.896 453 L HN 0.298 nan 8.230 nan 0.000 0.433 454 Q N -0.418 119.303 119.800 -0.132 0.000 2.050 454 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 454 Q C 2.257 178.192 176.000 -0.107 0.000 0.980 454 Q CA 1.558 57.301 55.803 -0.099 0.000 0.840 454 Q CB -0.438 28.253 28.738 -0.078 0.000 0.898 454 Q HN 0.268 nan 8.270 nan 0.000 0.424 455 V N 0.310 120.135 119.914 -0.147 0.000 2.255 455 V HA -0.297 3.823 4.120 0.000 0.000 0.247 455 V C 2.093 178.076 176.094 -0.186 0.000 1.051 455 V CA 1.926 64.123 62.300 -0.172 0.000 1.018 455 V CB -0.543 31.142 31.823 -0.229 0.000 0.641 455 V HN 0.372 nan 8.190 nan 0.000 0.445 456 I N -0.341 120.092 120.570 -0.229 0.000 2.208 456 I HA -0.300 3.870 4.170 0.000 0.000 0.245 456 I C 2.591 178.639 176.117 -0.116 0.000 1.097 456 I CA 1.971 63.128 61.300 -0.238 0.000 1.363 456 I CB -0.405 37.407 38.000 -0.313 0.000 1.051 456 I HN 0.276 nan 8.210 nan 0.000 0.413 457 K N 1.271 121.630 120.400 -0.068 0.000 2.057 457 K HA -0.219 4.101 4.320 0.000 0.000 0.207 457 K C 2.080 178.661 176.600 -0.032 0.000 1.049 457 K CA 1.573 57.846 56.287 -0.023 0.000 0.931 457 K CB 0.040 32.532 32.500 -0.012 0.000 0.714 457 K HN 0.230 nan 8.250 nan 0.000 0.440 458 K N -0.638 119.730 120.400 -0.053 0.000 2.103 458 K HA -0.062 4.258 4.320 0.000 0.000 0.204 458 K C 1.677 178.246 176.600 -0.051 0.000 1.052 458 K CA 1.717 57.975 56.287 -0.047 0.000 0.945 458 K CB 0.173 32.641 32.500 -0.055 0.000 0.722 458 K HN 0.358 nan 8.250 nan 0.000 0.443 459 T N -3.159 111.352 114.554 -0.072 0.000 3.058 459 T HA 0.190 4.541 4.350 0.000 0.000 0.278 459 T C 0.567 175.228 174.700 -0.065 0.000 0.974 459 T CA -0.314 61.743 62.100 -0.072 0.000 0.893 459 T CB 0.526 69.335 68.868 -0.097 0.000 1.138 459 T HN -0.093 nan 8.240 nan 0.000 0.529 460 E N 1.420 121.585 120.200 -0.059 0.000 3.067 460 E HA 0.186 4.536 4.350 0.000 0.000 0.188 460 E C 1.207 177.806 176.600 -0.002 0.000 0.964 460 E CA 0.232 56.611 56.400 -0.036 0.000 1.286 460 E CB 0.177 29.825 29.700 -0.087 0.000 1.051 460 E HN 0.360 nan 8.360 nan 0.000 0.465 461 T N -1.460 113.093 114.554 -0.001 0.000 3.320 461 T HA -0.084 4.266 4.350 0.000 0.000 0.258 461 T C 0.077 174.798 174.700 0.035 0.000 1.176 461 T CA 0.637 62.747 62.100 0.017 0.000 1.037 461 T CB -0.450 68.424 68.868 0.011 0.000 0.958 461 T HN 0.001 nan 8.240 nan 0.000 0.545 462 D N 2.382 122.804 120.400 0.037 0.000 2.494 462 D HA 0.291 4.931 4.640 0.000 0.000 0.249 462 D C 0.533 176.870 176.300 0.061 0.000 1.223 462 D CA 0.072 54.097 54.000 0.042 0.000 0.865 462 D CB -0.492 40.328 40.800 0.034 0.000 0.974 462 D HN 0.773 nan 8.370 nan 0.000 0.491 463 M N -3.850 115.799 119.600 0.080 0.000 3.043 463 M HA 0.453 4.933 4.480 0.000 0.000 0.264 463 M C -1.902 174.484 176.300 0.145 0.000 0.969 463 M CA -0.741 54.631 55.300 0.120 0.000 0.785 463 M CB 1.364 34.051 32.600 0.145 0.000 1.634 463 M HN -0.253 nan 8.290 nan 0.000 0.560 464 S N 0.521 116.331 115.700 0.183 0.000 2.625 464 S HA 0.780 5.250 4.470 0.000 0.000 0.271 464 S C -1.252 173.501 174.600 0.256 0.000 1.161 464 S CA -0.769 57.554 58.200 0.204 0.000 0.820 464 S CB 1.831 65.115 63.200 0.140 0.000 1.137 464 S HN 0.657 nan 8.310 nan 0.000 0.470 465 L N 2.571 123.949 121.223 0.260 0.000 2.479 465 L HA 0.221 4.561 4.340 0.000 0.000 0.270 465 L C 1.125 178.144 176.870 0.248 0.000 1.236 465 L CA 0.409 55.416 54.840 0.278 0.000 0.823 465 L CB -0.016 42.220 42.059 0.296 0.000 1.098 465 L HN 0.672 nan 8.230 nan 0.000 0.500 466 H N 3.872 123.044 119.070 0.170 0.000 2.790 466 H HA 0.037 4.592 4.556 -0.001 0.000 0.358 466 H C -1.750 173.610 175.328 0.054 0.000 1.103 466 H CA -1.270 54.823 56.048 0.075 0.000 1.426 466 H CB 1.305 31.083 29.762 0.027 0.000 1.424 466 H HN 0.363 nan 8.280 nan 0.000 0.599 467 P HA -0.221 nan 4.420 nan 0.000 0.216 467 P C 1.854 179.199 177.300 0.074 0.000 1.153 467 P CA 0.850 63.879 63.100 -0.118 0.000 0.858 467 P CB 0.202 31.758 31.700 -0.241 0.000 0.789 468 L N -0.630 120.771 121.223 0.297 0.000 2.042 468 L HA -0.141 4.199 4.340 0.000 0.000 0.210 468 L C 2.466 179.392 176.870 0.094 0.000 1.076 468 L CA 1.750 56.705 54.840 0.192 0.000 0.749 468 L CB -1.363 40.790 42.059 0.156 0.000 0.893 468 L HN -0.163 nan 8.230 nan 0.000 0.432 469 L N -1.251 120.063 121.223 0.152 0.000 2.156 469 L HA -0.163 4.177 4.340 0.000 0.000 0.208 469 L C 2.600 179.533 176.870 0.106 0.000 1.095 469 L CA 0.920 55.798 54.840 0.062 0.000 0.770 469 L CB -0.691 41.480 42.059 0.187 0.000 0.914 469 L HN 0.391 nan 8.230 nan 0.000 0.439 470 Q N 0.213 120.111 119.800 0.163 0.000 2.096 470 Q HA -0.232 4.109 4.340 0.000 0.000 0.204 470 Q C 2.025 178.077 176.000 0.087 0.000 0.982 470 Q CA 1.530 57.427 55.803 0.157 0.000 0.850 470 Q CB -0.157 28.646 28.738 0.108 0.000 0.901 470 Q HN 0.579 nan 8.270 nan 0.000 0.422 471 E N 0.729 120.949 120.200 0.033 0.000 2.038 471 E HA -0.192 4.158 4.350 0.000 0.000 0.195 471 E C 2.093 178.661 176.600 -0.054 0.000 1.000 471 E CA 1.089 57.485 56.400 -0.007 0.000 0.803 471 E CB -0.211 29.480 29.700 -0.015 0.000 0.750 471 E HN 0.340 nan 8.360 nan 0.000 0.448 472 I N 0.214 120.714 120.570 -0.116 0.000 2.151 472 I HA -0.317 3.854 4.170 0.000 0.000 0.243 472 I C 2.117 178.102 176.117 -0.219 0.000 1.080 472 I CA 1.520 62.683 61.300 -0.229 0.000 1.339 472 I CB -0.337 37.463 38.000 -0.334 0.000 1.039 472 I HN 0.158 nan 8.210 nan 0.000 0.409 473 Y N 0.456 120.752 120.300 -0.005 0.000 2.516 473 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 473 Y C 1.423 177.297 175.900 -0.044 0.000 1.131 473 Y CA -0.164 57.922 58.100 -0.022 0.000 1.281 473 Y CB 0.002 38.482 38.460 0.034 0.000 1.013 473 Y HN 0.016 nan 8.280 nan 0.000 0.554 474 K N 1.831 122.287 120.400 0.093 0.000 2.436 474 K HA -0.105 4.215 4.320 0.000 0.000 0.282 474 K C -0.213 176.392 176.600 0.009 0.000 1.044 474 K CA 0.532 56.849 56.287 0.051 0.000 1.028 474 K CB 0.002 32.520 32.500 0.030 0.000 0.919 474 K HN 0.228 nan 8.250 nan 0.000 0.474 475 D N 1.847 122.264 120.400 0.029 0.000 2.911 475 D HA -0.241 4.399 4.640 0.000 0.000 0.227 475 D C -0.543 175.757 176.300 -0.000 0.000 1.164 475 D CA 0.762 54.780 54.000 0.029 0.000 0.782 475 D CB -1.134 39.687 40.800 0.035 0.000 1.094 475 D HN 0.353 nan 8.370 nan 0.000 0.425 476 L N 0.964 122.163 121.223 -0.040 0.000 2.283 476 L HA 0.266 4.607 4.340 0.000 0.000 0.287 476 L C -0.189 176.671 176.870 -0.017 0.000 1.073 476 L CA -0.137 54.591 54.840 -0.185 0.000 0.822 476 L CB -0.027 41.922 42.059 -0.183 0.000 1.186 476 L HN 0.080 nan 8.230 nan 0.000 0.436 477 Y N 0.000 120.433 120.300 0.222 0.000 2.660 477 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 477 Y CA 0.000 58.198 58.100 0.163 0.000 1.940 477 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758