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 2vv1_1_B DATA FIRST_RESID 209 DATA SEQUENCE SDLRALAKHL YDSYIKSFPL TKAKARAILT GKXXDKSPFV IYDMNSLMMG DATA SEQUENCE XXXXXXXXXX XXXXXXXEVA IRIFQGCQFR SVEAVQEITE YAKSIPGFVN DATA SEQUENCE LDLNDQVTLL KYGVHEIIYT MLASLMNKDG VLISEGQGFM TREFLKSLRK DATA SEQUENCE PFGDFMEPKF EFAVKFNALE LDDSDLAIFI AVIILSGDRP GLLNVKPIED DATA SEQUENCE IQDNLLQALE LQLKLNHPES SQLFAKLLQK MTDLRQIVTE HVQLLQVIKK DATA SEQUENCE TXXXXXXXPL LQEIY 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 209 S HA 0.000 nan 4.470 nan 0.000 0.327 209 S C 0.000 174.600 174.600 0.000 0.000 1.055 209 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 209 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 210 D N 1.502 121.904 120.400 0.003 0.000 2.395 210 D HA 0.033 4.675 4.640 0.003 0.000 0.250 210 D C 1.261 177.569 176.300 0.012 0.000 1.203 210 D CA -0.236 53.769 54.000 0.007 0.000 0.872 210 D CB 0.009 40.812 40.800 0.005 0.000 0.941 210 D HN 0.405 nan 8.370 nan 0.000 0.504 211 L N -0.034 121.195 121.223 0.010 0.000 2.240 211 L HA 0.037 4.379 4.340 0.003 0.000 0.211 211 L C 2.585 179.471 176.870 0.027 0.000 1.106 211 L CA 0.666 55.516 54.840 0.016 0.000 0.793 211 L CB -0.693 41.368 42.059 0.004 0.000 0.927 211 L HN -0.012 nan 8.230 nan 0.000 0.446 212 R N 0.330 120.841 120.500 0.019 0.000 2.120 212 R HA -0.109 4.233 4.340 0.003 0.000 0.234 212 R C 2.201 178.527 176.300 0.043 0.000 1.123 212 R CA 1.437 57.550 56.100 0.022 0.000 0.975 212 R CB -0.419 29.887 30.300 0.010 0.000 0.866 212 R HN 0.343 nan 8.270 nan 0.000 0.446 213 A N 0.146 122.993 122.820 0.044 0.000 1.872 213 A HA -0.084 4.238 4.320 0.003 0.000 0.214 213 A C 1.961 179.603 177.584 0.096 0.000 1.187 213 A CA 1.221 53.295 52.037 0.062 0.000 0.614 213 A CB -0.671 18.353 19.000 0.040 0.000 0.826 213 A HN 0.345 nan 8.150 nan 0.000 0.442 214 L N -0.013 121.256 121.223 0.077 0.000 2.079 214 L HA -0.083 4.259 4.340 0.003 0.000 0.210 214 L C 2.575 179.542 176.870 0.162 0.000 1.081 214 L CA 2.228 57.130 54.840 0.103 0.000 0.752 214 L CB -0.801 41.297 42.059 0.065 0.000 0.896 214 L HN 0.339 nan 8.230 nan 0.000 0.433 215 A N -0.990 121.905 122.820 0.125 0.000 1.930 215 A HA -0.171 4.151 4.320 0.003 0.000 0.217 215 A C 2.381 180.070 177.584 0.175 0.000 1.175 215 A CA 1.535 53.652 52.037 0.132 0.000 0.627 215 A CB -0.535 18.509 19.000 0.074 0.000 0.815 215 A HN 0.363 nan 8.150 nan 0.000 0.443 216 K N -0.495 120.004 120.400 0.164 0.000 2.062 216 K HA -0.174 4.148 4.320 0.003 0.000 0.205 216 K C 1.898 178.650 176.600 0.253 0.000 1.051 216 K CA 1.930 58.334 56.287 0.196 0.000 0.941 216 K CB -0.547 32.037 32.500 0.140 0.000 0.719 216 K HN 0.712 nan 8.250 nan 0.000 0.440 217 H N 0.753 119.907 119.070 0.141 0.000 2.290 217 H HA -0.029 4.529 4.556 0.003 0.000 0.298 217 H C 2.095 177.524 175.328 0.168 0.000 1.087 217 H CA 2.191 58.315 56.048 0.127 0.000 1.291 217 H CB -0.217 29.595 29.762 0.084 0.000 1.369 217 H HN 0.068 nan 8.280 nan 0.000 0.492 218 L N -0.753 120.616 121.223 0.244 0.000 2.083 218 L HA -0.201 4.141 4.340 0.003 0.000 0.209 218 L C 2.267 179.324 176.870 0.312 0.000 1.083 218 L CA 1.415 56.417 54.840 0.270 0.000 0.752 218 L CB -0.598 41.651 42.059 0.317 0.000 0.899 218 L HN 0.365 nan 8.230 nan 0.000 0.433 219 Y N 1.312 121.700 120.300 0.148 0.000 2.114 219 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 219 Y C 2.404 178.409 175.900 0.176 0.000 1.143 219 Y CA 1.760 59.941 58.100 0.135 0.000 1.135 219 Y CB -0.336 38.172 38.460 0.080 0.000 0.980 219 Y HN 0.214 nan 8.280 nan 0.000 0.499 220 D N -0.773 119.635 120.400 0.013 0.000 2.104 220 D HA -0.222 4.420 4.640 0.003 0.000 0.194 220 D C 2.422 178.664 176.300 -0.096 0.000 0.994 220 D CA 1.758 55.700 54.000 -0.095 0.000 0.830 220 D CB -0.700 40.098 40.800 -0.003 0.000 0.959 220 D HN 0.387 nan 8.370 nan 0.000 0.452 221 S N -0.422 115.243 115.700 -0.057 0.000 2.368 221 S HA -0.232 4.240 4.470 0.003 0.000 0.225 221 S C 2.079 176.773 174.600 0.156 0.000 1.030 221 S CA 0.934 59.137 58.200 0.005 0.000 0.999 221 S CB -0.494 62.674 63.200 -0.054 0.000 0.844 221 S HN 0.370 nan 8.310 nan 0.000 0.459 222 Y N 1.350 121.707 120.300 0.094 0.000 2.274 222 Y HA -0.036 4.516 4.550 0.004 0.000 0.290 222 Y C 1.894 177.758 175.900 -0.060 0.000 1.145 222 Y CA 1.464 59.546 58.100 -0.029 0.000 1.203 222 Y CB -0.241 38.165 38.460 -0.091 0.000 0.984 222 Y HN 0.254 nan 8.280 nan 0.000 0.533 223 I N 0.830 121.338 120.570 -0.103 0.000 2.252 223 I HA -0.209 3.963 4.170 0.003 0.000 0.245 223 I C 2.255 178.263 176.117 -0.182 0.000 1.102 223 I CA 1.529 62.708 61.300 -0.202 0.000 1.385 223 I CB -1.133 36.709 38.000 -0.264 0.000 1.064 223 I HN 0.229 nan 8.210 nan 0.000 0.414 224 K N 1.134 121.443 120.400 -0.151 0.000 2.148 224 K HA -0.051 4.271 4.320 0.003 0.000 0.204 224 K C 2.015 178.491 176.600 -0.207 0.000 1.050 224 K CA 1.573 57.776 56.287 -0.140 0.000 0.942 224 K CB -0.163 32.276 32.500 -0.102 0.000 0.724 224 K HN 0.093 nan 8.250 nan 0.000 0.446 225 S N -0.694 114.818 115.700 -0.313 0.000 2.439 225 S HA 0.201 4.673 4.470 0.003 0.000 0.224 225 S C -0.332 173.788 174.600 -0.800 0.000 1.029 225 S CA 0.068 57.933 58.200 -0.559 0.000 0.946 225 S CB -0.009 62.775 63.200 -0.693 0.000 0.797 225 S HN 0.182 nan 8.310 nan 0.000 0.504 226 F N 2.578 122.308 119.950 -0.366 0.000 2.325 226 F HA 0.378 4.907 4.527 0.003 0.000 0.369 226 F C -1.376 174.255 175.800 -0.282 0.000 1.095 226 F CA -2.601 55.174 58.000 -0.375 0.000 1.082 226 F CB 1.011 39.641 39.000 -0.616 0.000 1.289 226 F HN -0.042 nan 8.300 nan 0.000 0.462 227 P HA -0.224 nan 4.420 nan 0.000 0.212 227 P C 0.694 177.985 177.300 -0.016 0.000 1.178 227 P CA 1.165 64.240 63.100 -0.040 0.000 0.915 227 P CB 0.714 32.397 31.700 -0.029 0.000 0.788 228 L N 1.871 123.098 121.223 0.006 0.000 2.462 228 L HA 0.104 4.446 4.340 0.003 0.000 0.283 228 L C 0.826 177.701 176.870 0.008 0.000 1.166 228 L CA -0.344 54.505 54.840 0.015 0.000 0.964 228 L CB -0.208 41.866 42.059 0.026 0.000 1.294 228 L HN 0.160 nan 8.230 nan 0.000 0.449 229 T N -0.441 114.124 114.554 0.018 0.000 2.766 229 T HA 0.038 4.390 4.350 0.003 0.000 0.295 229 T C 1.082 175.836 174.700 0.090 0.000 1.024 229 T CA -0.432 61.701 62.100 0.055 0.000 1.018 229 T CB 1.348 70.277 68.868 0.101 0.000 1.002 229 T HN 0.566 nan 8.240 nan 0.000 0.532 230 K N 0.159 120.643 120.400 0.141 0.000 2.103 230 K HA 0.016 4.338 4.320 0.003 0.000 0.204 230 K C 2.461 179.120 176.600 0.099 0.000 1.052 230 K CA 0.942 57.300 56.287 0.118 0.000 0.945 230 K CB -0.782 31.797 32.500 0.132 0.000 0.722 230 K HN 0.724 nan 8.250 nan 0.000 0.443 231 A N 1.477 124.364 122.820 0.112 0.000 1.933 231 A HA -0.178 4.145 4.320 0.003 0.000 0.218 231 A C 1.879 179.505 177.584 0.070 0.000 1.175 231 A CA 1.594 53.684 52.037 0.089 0.000 0.628 231 A CB -0.266 18.796 19.000 0.104 0.000 0.814 231 A HN 0.294 nan 8.150 nan 0.000 0.444 232 K N -0.628 119.815 120.400 0.071 0.000 2.076 232 K HA 0.093 4.416 4.320 0.003 0.000 0.204 232 K C 2.335 178.967 176.600 0.054 0.000 1.051 232 K CA 0.907 57.227 56.287 0.056 0.000 0.949 232 K CB -0.258 32.272 32.500 0.050 0.000 0.726 232 K HN 0.403 nan 8.250 nan 0.000 0.443 233 A N 1.604 124.462 122.820 0.063 0.000 1.933 233 A HA -0.147 4.175 4.320 0.003 0.000 0.218 233 A C 1.985 179.609 177.584 0.066 0.000 1.175 233 A CA 1.218 53.297 52.037 0.070 0.000 0.628 233 A CB -0.267 18.781 19.000 0.080 0.000 0.814 233 A HN 0.104 nan 8.150 nan 0.000 0.444 234 R N -0.324 120.213 120.500 0.061 0.000 2.075 234 R HA -0.031 4.311 4.340 0.003 0.000 0.232 234 R C 2.428 178.747 176.300 0.032 0.000 1.126 234 R CA 1.349 57.478 56.100 0.049 0.000 0.963 234 R CB -1.193 29.135 30.300 0.047 0.000 0.858 234 R HN 0.523 nan 8.270 nan 0.000 0.435 235 A N 1.335 124.174 122.820 0.031 0.000 1.908 235 A HA -0.130 4.192 4.320 0.003 0.000 0.218 235 A C 2.306 179.896 177.584 0.009 0.000 1.181 235 A CA 1.289 53.337 52.037 0.020 0.000 0.627 235 A CB -0.519 18.495 19.000 0.024 0.000 0.818 235 A HN 0.201 nan 8.150 nan 0.000 0.445 236 I N -0.554 120.026 120.570 0.017 0.000 2.252 236 I HA -0.214 3.958 4.170 0.003 0.000 0.245 236 I C 2.124 178.224 176.117 -0.029 0.000 1.102 236 I CA 1.000 62.303 61.300 0.005 0.000 1.385 236 I CB -0.281 37.737 38.000 0.030 0.000 1.064 236 I HN 0.258 nan 8.210 nan 0.000 0.414 237 L N 0.247 121.461 121.223 -0.015 0.000 2.376 237 L HA -0.118 4.224 4.340 0.003 0.000 0.219 237 L C 2.454 179.283 176.870 -0.068 0.000 1.133 237 L CA 1.456 56.263 54.840 -0.055 0.000 0.816 237 L CB -0.626 41.447 42.059 0.023 0.000 0.933 237 L HN 0.455 nan 8.230 nan 0.000 0.449 238 T N -4.324 110.207 114.554 -0.038 0.000 3.038 238 T HA 0.402 4.754 4.350 0.003 0.000 0.244 238 T C 0.878 175.553 174.700 -0.041 0.000 1.016 238 T CA 0.357 62.436 62.100 -0.036 0.000 1.098 238 T CB 0.909 69.769 68.868 -0.014 0.000 0.954 238 T HN 0.258 nan 8.240 nan 0.000 0.469 239 G N 0.632 109.412 108.800 -0.034 0.000 2.873 239 G HA2 0.404 4.366 3.960 0.003 0.000 0.507 239 G HA3 0.404 4.366 3.960 0.003 0.000 0.507 239 G C -1.199 173.691 174.900 -0.016 0.000 1.440 239 G CA -0.506 44.576 45.100 -0.031 0.000 1.016 239 G HN 0.496 nan 8.290 nan 0.000 0.615 244 K N 0.799 121.205 120.400 0.011 0.000 3.072 244 K HA 0.249 4.571 4.320 0.003 0.000 0.216 244 K C -0.580 176.033 176.600 0.021 0.000 1.253 244 K CA -0.687 55.611 56.287 0.018 0.000 0.891 244 K CB 0.520 33.035 32.500 0.025 0.000 1.224 244 K HN 0.130 nan 8.250 nan 0.000 0.570 245 S N 3.758 119.463 115.700 0.009 0.000 2.810 245 S HA 0.038 4.510 4.470 0.003 0.000 0.329 245 S C -1.205 173.415 174.600 0.033 0.000 1.231 245 S CA -0.417 57.783 58.200 -0.000 0.000 1.042 245 S CB 0.004 63.192 63.200 -0.020 0.000 0.756 245 S HN 0.522 nan 8.310 nan 0.000 0.504 246 P HA 0.195 nan 4.420 nan 0.000 0.274 246 P C -0.411 176.972 177.300 0.139 0.000 1.237 246 P CA -0.620 62.548 63.100 0.113 0.000 0.793 246 P CB 0.366 32.145 31.700 0.132 0.000 0.977 247 F N 1.699 121.693 119.950 0.072 0.000 2.538 247 F HA 0.130 4.659 4.527 0.003 0.000 0.371 247 F C -0.080 175.792 175.800 0.120 0.000 1.087 247 F CA 0.161 58.204 58.000 0.071 0.000 1.250 247 F CB 0.475 39.499 39.000 0.039 0.000 1.110 247 F HN -0.022 nan 8.300 nan 0.000 0.570 248 V N 8.001 127.697 119.914 -0.363 0.000 2.394 248 V HA 0.302 4.424 4.120 0.003 0.000 0.282 248 V C 0.142 176.195 176.094 -0.069 0.000 1.031 248 V CA -0.688 61.598 62.300 -0.024 0.000 0.881 248 V CB 1.311 33.175 31.823 0.068 0.000 0.982 248 V HN 0.507 nan 8.190 nan 0.000 0.451 249 I N 6.050 126.649 120.570 0.048 0.000 2.355 249 I HA 0.335 4.507 4.170 0.003 0.000 0.288 249 I C 0.112 176.098 176.117 -0.218 0.000 0.999 249 I CA -0.352 60.835 61.300 -0.189 0.000 1.163 249 I CB 0.951 38.857 38.000 -0.155 0.000 1.316 249 I HN 0.845 nan 8.210 nan 0.000 0.454 250 Y N 2.845 122.992 120.300 -0.254 0.000 2.499 250 Y HA 0.419 4.971 4.550 0.003 0.000 0.253 250 Y C -0.258 175.545 175.900 -0.163 0.000 1.105 250 Y CA -0.801 57.215 58.100 -0.141 0.000 1.240 250 Y CB 0.161 38.598 38.460 -0.039 0.000 1.289 250 Y HN 0.523 nan 8.280 nan 0.000 0.534 251 D N -1.615 118.366 120.400 -0.698 0.000 2.768 251 D HA 0.152 4.794 4.640 0.003 0.000 0.327 251 D C 0.700 176.714 176.300 -0.477 0.000 1.302 251 D CA -0.669 53.149 54.000 -0.304 0.000 0.897 251 D CB 0.226 41.020 40.800 -0.011 0.000 1.420 251 D HN -0.137 nan 8.370 nan 0.000 0.494 252 M N 0.245 119.826 119.600 -0.032 0.000 2.358 252 M HA -0.030 4.452 4.480 0.003 0.000 0.264 252 M C 0.812 177.054 176.300 -0.097 0.000 1.064 252 M CA 1.331 56.644 55.300 0.022 0.000 1.093 252 M CB -1.665 31.006 32.600 0.117 0.000 1.401 252 M HN 0.431 nan 8.290 nan 0.000 0.440 253 N N 0.630 119.243 118.700 -0.144 0.000 2.173 253 N HA -0.076 4.666 4.740 0.003 0.000 0.184 253 N C 1.729 177.134 175.510 -0.174 0.000 1.025 253 N CA 1.572 54.551 53.050 -0.118 0.000 0.852 253 N CB -0.538 37.910 38.487 -0.064 0.000 0.998 253 N HN 0.416 nan 8.380 nan 0.000 0.427 254 S N 0.220 115.691 115.700 -0.381 0.000 2.474 254 S HA 0.013 4.485 4.470 0.003 0.000 0.235 254 S C 1.709 176.225 174.600 -0.140 0.000 0.997 254 S CA 0.273 58.287 58.200 -0.311 0.000 0.949 254 S CB -0.311 62.380 63.200 -0.847 0.000 0.766 254 S HN 0.174 nan 8.310 nan 0.000 0.517 255 L N 1.338 122.397 121.223 -0.273 0.000 2.049 255 L HA 0.192 4.534 4.340 0.003 0.000 0.203 255 L C 2.371 179.183 176.870 -0.097 0.000 1.074 255 L CA 1.671 56.398 54.840 -0.187 0.000 0.749 255 L CB -0.810 41.135 42.059 -0.189 0.000 0.907 255 L HN 0.154 nan 8.230 nan 0.000 0.439 256 M N -1.114 118.438 119.600 -0.080 0.000 2.195 256 M HA -0.273 4.209 4.480 0.003 0.000 0.260 256 M C 2.300 178.550 176.300 -0.084 0.000 1.066 256 M CA 1.888 57.152 55.300 -0.061 0.000 1.089 256 M CB -1.137 31.439 32.600 -0.040 0.000 1.377 256 M HN 0.458 nan 8.290 nan 0.000 0.411 257 M N -0.542 119.007 119.600 -0.085 0.000 2.447 257 M HA 0.087 4.569 4.480 0.003 0.000 0.264 257 M C 1.085 177.157 176.300 -0.381 0.000 1.095 257 M CA 0.342 55.561 55.300 -0.135 0.000 1.125 257 M CB -0.084 32.526 32.600 0.017 0.000 1.389 257 M HN 0.171 nan 8.290 nan 0.000 0.459 277 V N 0.370 120.278 119.914 -0.010 0.000 2.346 277 V HA -0.164 3.958 4.120 0.003 0.000 0.244 277 V C 2.034 178.091 176.094 -0.062 0.000 1.037 277 V CA 2.533 64.835 62.300 0.002 0.000 1.029 277 V CB -0.667 31.192 31.823 0.060 0.000 0.663 277 V HN 0.831 nan 8.190 nan 0.000 0.454 278 A N -0.064 122.675 122.820 -0.136 0.000 1.978 278 A HA -0.167 4.155 4.320 0.003 0.000 0.220 278 A C 2.160 179.393 177.584 -0.585 0.000 1.170 278 A CA 1.779 53.625 52.037 -0.319 0.000 0.636 278 A CB -0.540 18.285 19.000 -0.292 0.000 0.810 278 A HN 0.529 nan 8.150 nan 0.000 0.448 279 I N -1.055 119.246 120.570 -0.449 0.000 2.163 279 I HA -0.240 3.932 4.170 0.003 0.000 0.240 279 I C 2.669 178.725 176.117 -0.102 0.000 1.081 279 I CA 1.289 62.398 61.300 -0.319 0.000 1.353 279 I CB -0.400 37.545 38.000 -0.091 0.000 1.054 279 I HN 0.265 nan 8.210 nan 0.000 0.407 280 R N 0.515 120.976 120.500 -0.065 0.000 2.159 280 R HA -0.129 4.213 4.340 0.003 0.000 0.237 280 R C 2.139 178.422 176.300 -0.028 0.000 1.131 280 R CA 1.077 57.161 56.100 -0.025 0.000 0.982 280 R CB -0.167 30.122 30.300 -0.018 0.000 0.868 280 R HN 0.357 nan 8.270 nan 0.000 0.453 281 I N -0.221 120.324 120.570 -0.042 0.000 2.286 281 I HA -0.216 3.956 4.170 0.003 0.000 0.245 281 I C 2.144 178.261 176.117 0.000 0.000 1.104 281 I CA 1.019 62.313 61.300 -0.010 0.000 1.397 281 I CB -0.926 37.075 38.000 0.002 0.000 1.072 281 I HN 0.046 nan 8.210 nan 0.000 0.417 282 F N 2.482 122.315 119.950 -0.194 0.000 2.102 282 F HA -0.214 4.314 4.527 0.003 0.000 0.298 282 F C 2.615 178.357 175.800 -0.097 0.000 1.105 282 F CA 1.658 59.566 58.000 -0.152 0.000 1.239 282 F CB -0.522 38.391 39.000 -0.145 0.000 0.991 282 F HN 0.124 nan 8.300 nan 0.000 0.474 283 Q N -0.119 119.586 119.800 -0.157 0.000 2.181 283 Q HA -0.150 4.192 4.340 0.003 0.000 0.205 283 Q C 2.490 178.395 176.000 -0.159 0.000 0.980 283 Q CA 1.363 57.065 55.803 -0.170 0.000 0.862 283 Q CB -0.897 27.866 28.738 0.043 0.000 0.905 283 Q HN 0.595 nan 8.270 nan 0.000 0.429 284 G N 0.455 109.190 108.800 -0.109 0.000 2.418 284 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 284 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 284 G C 1.446 176.293 174.900 -0.089 0.000 1.158 284 G CA 0.889 45.949 45.100 -0.067 0.000 0.771 284 G HN 0.380 nan 8.290 nan 0.000 0.545 285 C N 0.258 119.446 119.300 -0.187 0.000 2.435 285 C HA -0.010 4.452 4.460 0.003 0.000 0.279 285 C C 2.976 177.764 174.990 -0.337 0.000 1.321 285 C CA 0.681 59.567 59.018 -0.220 0.000 1.752 285 C CB -0.491 27.120 27.740 -0.215 0.000 1.959 285 C HN 0.423 nan 8.230 nan 0.000 0.500 286 Q N 0.087 119.559 119.800 -0.547 0.000 2.020 286 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 286 Q C 2.015 177.663 176.000 -0.587 0.000 0.982 286 Q CA 1.501 56.843 55.803 -0.770 0.000 0.838 286 Q CB -0.966 26.995 28.738 -1.295 0.000 0.899 286 Q HN 0.740 nan 8.270 nan 0.000 0.423 287 F N 2.040 121.710 119.950 -0.466 0.000 2.120 287 F HA -0.263 4.266 4.527 0.004 0.000 0.300 287 F C 2.498 178.213 175.800 -0.140 0.000 1.095 287 F CA 1.824 59.734 58.000 -0.151 0.000 1.249 287 F CB -0.046 38.947 39.000 -0.013 0.000 0.995 287 F HN -0.006 nan 8.300 nan 0.000 0.480 288 R N 0.452 120.993 120.500 0.067 0.000 2.092 288 R HA -0.065 4.278 4.340 0.003 0.000 0.231 288 R C 2.155 178.361 176.300 -0.155 0.000 1.119 288 R CA 1.885 57.983 56.100 -0.003 0.000 0.970 288 R CB -1.032 29.275 30.300 0.012 0.000 0.864 288 R HN 0.267 nan 8.270 nan 0.000 0.440 289 S N -0.421 115.143 115.700 -0.227 0.000 2.368 289 S HA -0.079 4.393 4.470 0.003 0.000 0.224 289 S C 1.906 176.352 174.600 -0.256 0.000 1.029 289 S CA 1.271 59.311 58.200 -0.267 0.000 0.988 289 S CB -0.263 62.746 63.200 -0.318 0.000 0.838 289 S HN 0.147 nan 8.310 nan 0.000 0.462 290 V N 2.145 121.889 119.914 -0.283 0.000 2.332 290 V HA -0.219 3.903 4.120 0.003 0.000 0.248 290 V C 2.345 178.295 176.094 -0.239 0.000 1.055 290 V CA 1.729 63.880 62.300 -0.248 0.000 1.038 290 V CB -0.700 30.973 31.823 -0.251 0.000 0.651 290 V HN 0.512 nan 8.190 nan 0.000 0.450 291 E N 0.335 120.367 120.200 -0.280 0.000 2.051 291 E HA -0.195 4.157 4.350 0.003 0.000 0.192 291 E C 2.381 178.900 176.600 -0.134 0.000 0.991 291 E CA 1.293 57.568 56.400 -0.208 0.000 0.799 291 E CB -0.388 29.207 29.700 -0.174 0.000 0.748 291 E HN 0.591 nan 8.360 nan 0.000 0.449 292 A N 1.188 123.938 122.820 -0.118 0.000 1.940 292 A HA -0.181 4.141 4.320 0.003 0.000 0.219 292 A C 2.531 180.080 177.584 -0.058 0.000 1.176 292 A CA 1.353 53.353 52.037 -0.061 0.000 0.631 292 A CB -0.805 18.139 19.000 -0.093 0.000 0.814 292 A HN 0.126 nan 8.150 nan 0.000 0.446 293 V N -0.056 119.792 119.914 -0.110 0.000 2.332 293 V HA -0.285 3.837 4.120 0.003 0.000 0.248 293 V C 2.743 178.795 176.094 -0.070 0.000 1.055 293 V CA 2.145 64.389 62.300 -0.093 0.000 1.038 293 V CB -0.700 31.054 31.823 -0.115 0.000 0.651 293 V HN 0.556 nan 8.190 nan 0.000 0.450 294 Q N -0.249 119.497 119.800 -0.089 0.000 2.123 294 Q HA -0.158 4.184 4.340 0.003 0.000 0.199 294 Q C 2.225 178.158 176.000 -0.111 0.000 0.966 294 Q CA 1.399 57.148 55.803 -0.089 0.000 0.845 294 Q CB -0.272 28.407 28.738 -0.098 0.000 0.907 294 Q HN 0.731 nan 8.270 nan 0.000 0.439 295 E N 0.287 120.405 120.200 -0.135 0.000 2.072 295 E HA -0.107 4.245 4.350 0.003 0.000 0.191 295 E C 2.078 178.508 176.600 -0.284 0.000 0.985 295 E CA 0.705 56.944 56.400 -0.268 0.000 0.801 295 E CB -0.078 29.451 29.700 -0.286 0.000 0.750 295 E HN 0.295 nan 8.360 nan 0.000 0.452 296 I N 0.898 121.445 120.570 -0.038 0.000 2.252 296 I HA -0.233 3.939 4.170 0.003 0.000 0.245 296 I C 2.327 178.466 176.117 0.036 0.000 1.102 296 I CA 1.062 62.438 61.300 0.128 0.000 1.385 296 I CB -0.301 37.785 38.000 0.143 0.000 1.064 296 I HN 0.092 nan 8.210 nan 0.000 0.414 297 T N -0.062 114.476 114.554 -0.028 0.000 2.788 297 T HA -0.247 4.105 4.350 0.003 0.000 0.268 297 T C 1.799 176.456 174.700 -0.071 0.000 1.044 297 T CA 1.637 63.709 62.100 -0.046 0.000 1.139 297 T CB -0.241 68.613 68.868 -0.023 0.000 0.867 297 T HN 0.465 nan 8.240 nan 0.000 0.454 298 E N -0.304 119.846 120.200 -0.084 0.000 2.106 298 E HA -0.164 4.188 4.350 0.003 0.000 0.192 298 E C 2.023 178.571 176.600 -0.088 0.000 0.984 298 E CA 0.768 57.114 56.400 -0.091 0.000 0.806 298 E CB -0.214 29.410 29.700 -0.126 0.000 0.750 298 E HN 0.597 nan 8.360 nan 0.000 0.458 299 Y N 1.008 121.177 120.300 -0.219 0.000 2.145 299 Y HA -0.137 4.415 4.550 0.003 0.000 0.286 299 Y C 2.130 177.944 175.900 -0.144 0.000 1.145 299 Y CA 1.636 59.640 58.100 -0.161 0.000 1.148 299 Y CB -0.743 37.663 38.460 -0.089 0.000 0.981 299 Y HN 0.134 nan 8.280 nan 0.000 0.507 300 A N 0.601 123.212 122.820 -0.348 0.000 1.917 300 A HA -0.269 4.053 4.320 0.003 0.000 0.219 300 A C 2.193 179.362 177.584 -0.692 0.000 1.182 300 A CA 2.206 53.802 52.037 -0.734 0.000 0.633 300 A CB -0.694 17.720 19.000 -0.976 0.000 0.819 300 A HN 0.550 nan 8.150 nan 0.000 0.448 301 K N 0.307 120.518 120.400 -0.317 0.000 2.442 301 K HA -0.088 4.234 4.320 0.003 0.000 0.198 301 K C 1.980 178.568 176.600 -0.020 0.000 1.044 301 K CA 1.262 57.541 56.287 -0.014 0.000 0.948 301 K CB -0.133 32.396 32.500 0.048 0.000 0.762 301 K HN 0.697 nan 8.250 nan 0.000 0.472 302 S N 0.301 115.916 115.700 -0.142 0.000 2.524 302 S HA 0.087 4.559 4.470 0.003 0.000 0.216 302 S C 0.754 175.377 174.600 0.038 0.000 0.987 302 S CA -0.326 57.853 58.200 -0.034 0.000 0.909 302 S CB -0.209 62.924 63.200 -0.112 0.000 0.781 302 S HN 0.087 nan 8.310 nan 0.000 0.521 303 I N 3.531 124.023 120.570 -0.129 0.000 2.581 303 I HA 0.205 4.377 4.170 0.003 0.000 0.285 303 I C -2.423 173.732 176.117 0.063 0.000 1.129 303 I CA -2.110 59.161 61.300 -0.050 0.000 1.397 303 I CB 0.193 38.115 38.000 -0.131 0.000 1.399 303 I HN -0.001 nan 8.210 nan 0.000 0.537 304 P HA -0.052 nan 4.420 nan 0.000 0.260 304 P C 0.917 178.249 177.300 0.052 0.000 1.172 304 P CA 0.973 64.077 63.100 0.007 0.000 0.760 304 P CB 0.515 32.179 31.700 -0.060 0.000 0.773 305 G N 2.756 111.589 108.800 0.054 0.000 2.268 305 G HA2 -0.386 3.576 3.960 0.003 0.000 0.240 305 G HA3 -0.386 3.576 3.960 0.003 0.000 0.240 305 G C 0.901 175.843 174.900 0.071 0.000 1.010 305 G CA 0.218 45.348 45.100 0.050 0.000 0.618 305 G HN 0.493 nan 8.290 nan 0.000 0.516 306 F N 2.326 122.268 119.950 -0.015 0.000 2.095 306 F HA -0.065 4.464 4.527 0.003 0.000 0.298 306 F C 2.812 178.607 175.800 -0.009 0.000 1.104 306 F CA 3.363 61.356 58.000 -0.012 0.000 1.232 306 F CB -0.350 38.635 39.000 -0.024 0.000 0.987 306 F HN 0.501 nan 8.300 nan 0.000 0.475 307 V N -1.391 118.561 119.914 0.064 0.000 2.626 307 V HA -0.217 3.905 4.120 0.003 0.000 0.252 307 V C 1.373 177.413 176.094 -0.090 0.000 1.067 307 V CA 2.210 64.494 62.300 -0.026 0.000 1.081 307 V CB -1.467 30.397 31.823 0.069 0.000 0.686 307 V HN 0.413 nan 8.190 nan 0.000 0.468 308 N N 0.658 119.317 118.700 -0.068 0.000 2.521 308 N HA 0.245 4.987 4.740 0.003 0.000 0.188 308 N C 0.288 175.741 175.510 -0.096 0.000 1.146 308 N CA 0.095 53.107 53.050 -0.063 0.000 0.893 308 N CB -0.205 38.261 38.487 -0.034 0.000 0.975 308 N HN 0.483 nan 8.380 nan 0.000 0.451 309 L N 0.428 121.549 121.223 -0.170 0.000 2.439 309 L HA 0.112 4.454 4.340 0.003 0.000 0.261 309 L C 0.776 177.547 176.870 -0.164 0.000 1.153 309 L CA -0.743 53.988 54.840 -0.182 0.000 0.808 309 L CB 0.414 42.301 42.059 -0.288 0.000 1.126 309 L HN 0.202 nan 8.230 nan 0.000 0.460 310 D N 1.344 121.674 120.400 -0.117 0.000 2.583 310 D HA -0.076 4.566 4.640 0.003 0.000 0.232 310 D C 1.061 177.296 176.300 -0.109 0.000 1.128 310 D CA 0.254 54.202 54.000 -0.088 0.000 0.859 310 D CB 0.971 41.735 40.800 -0.061 0.000 1.169 310 D HN 0.401 nan 8.370 nan 0.000 0.481 311 L N 3.988 125.161 121.223 -0.083 0.000 2.042 311 L HA -0.233 4.109 4.340 0.003 0.000 0.210 311 L C 2.297 179.135 176.870 -0.054 0.000 1.076 311 L CA 0.895 55.689 54.840 -0.075 0.000 0.749 311 L CB -0.496 41.537 42.059 -0.043 0.000 0.893 311 L HN 0.487 nan 8.230 nan 0.000 0.432 312 N N -0.131 118.549 118.700 -0.034 0.000 2.166 312 N HA -0.173 4.569 4.740 0.003 0.000 0.186 312 N C 1.402 176.910 175.510 -0.003 0.000 1.019 312 N CA 1.412 54.457 53.050 -0.009 0.000 0.856 312 N CB -0.268 38.218 38.487 -0.001 0.000 0.993 312 N HN 0.355 nan 8.380 nan 0.000 0.426 313 D N 1.251 121.631 120.400 -0.032 0.000 2.117 313 D HA -0.089 4.553 4.640 0.003 0.000 0.198 313 D C 2.033 178.312 176.300 -0.037 0.000 0.982 313 D CA 0.777 54.761 54.000 -0.027 0.000 0.828 313 D CB -0.182 40.584 40.800 -0.057 0.000 0.967 313 D HN 0.349 nan 8.370 nan 0.000 0.464 314 Q N 0.138 119.855 119.800 -0.139 0.000 2.030 314 Q HA -0.122 4.220 4.340 0.003 0.000 0.204 314 Q C 2.336 178.392 176.000 0.093 0.000 0.986 314 Q CA 1.098 56.786 55.803 -0.192 0.000 0.843 314 Q CB -0.124 28.408 28.738 -0.345 0.000 0.904 314 Q HN 0.164 nan 8.270 nan 0.000 0.420 315 V N 0.512 120.462 119.914 0.060 0.000 2.490 315 V HA -0.249 3.873 4.120 0.003 0.000 0.250 315 V C 2.156 178.315 176.094 0.109 0.000 1.061 315 V CA 2.056 64.407 62.300 0.085 0.000 1.064 315 V CB -0.704 31.148 31.823 0.048 0.000 0.670 315 V HN 0.446 nan 8.190 nan 0.000 0.461 316 T N 0.304 114.933 114.554 0.125 0.000 2.737 316 T HA -0.065 4.287 4.350 0.003 0.000 0.265 316 T C 1.872 176.737 174.700 0.276 0.000 1.038 316 T CA 1.362 63.587 62.100 0.210 0.000 1.144 316 T CB -0.245 68.730 68.868 0.179 0.000 0.866 316 T HN 0.309 nan 8.240 nan 0.000 0.434 317 L N 0.400 121.756 121.223 0.223 0.000 2.131 317 L HA -0.079 4.263 4.340 0.003 0.000 0.210 317 L C 2.329 179.336 176.870 0.229 0.000 1.092 317 L CA 0.619 55.605 54.840 0.244 0.000 0.759 317 L CB -0.503 41.731 42.059 0.291 0.000 0.903 317 L HN 0.221 nan 8.230 nan 0.000 0.435 318 L N 0.076 121.427 121.223 0.213 0.000 2.044 318 L HA -0.164 4.178 4.340 0.003 0.000 0.205 318 L C 2.554 179.470 176.870 0.077 0.000 1.075 318 L CA 1.647 56.568 54.840 0.136 0.000 0.747 318 L CB -0.958 41.180 42.059 0.132 0.000 0.903 318 L HN 0.189 nan 8.230 nan 0.000 0.435 319 K N -1.197 119.227 120.400 0.041 0.000 2.074 319 K HA -0.235 4.087 4.320 0.003 0.000 0.209 319 K C 1.992 178.487 176.600 -0.176 0.000 1.048 319 K CA 1.926 58.150 56.287 -0.105 0.000 0.926 319 K CB -0.251 32.110 32.500 -0.232 0.000 0.713 319 K HN 0.271 nan 8.250 nan 0.000 0.444 320 Y N -1.225 119.128 120.300 0.089 0.000 2.500 320 Y HA 0.178 4.731 4.550 0.004 0.000 0.270 320 Y C 2.108 178.060 175.900 0.087 0.000 1.134 320 Y CA 0.536 58.686 58.100 0.084 0.000 1.293 320 Y CB 0.552 39.045 38.460 0.055 0.000 1.063 320 Y HN 0.209 nan 8.280 nan 0.000 0.534 321 G N -1.308 107.605 108.800 0.188 0.000 2.796 321 G HA2 -0.078 3.884 3.960 0.003 0.000 0.210 321 G HA3 -0.078 3.884 3.960 0.003 0.000 0.210 321 G C 1.599 176.542 174.900 0.072 0.000 1.146 321 G CA 0.554 45.727 45.100 0.121 0.000 0.779 321 G HN 0.258 nan 8.290 nan 0.000 0.535 322 V N 0.675 120.621 119.914 0.054 0.000 2.392 322 V HA -0.201 3.921 4.120 0.003 0.000 0.249 322 V C 2.455 178.483 176.094 -0.111 0.000 1.059 322 V CA 2.548 64.824 62.300 -0.039 0.000 1.051 322 V CB -0.494 31.273 31.823 -0.093 0.000 0.658 322 V HN 0.512 nan 8.190 nan 0.000 0.455 323 H N 0.278 119.323 119.070 -0.041 0.000 2.326 323 H HA -0.068 4.490 4.556 0.003 0.000 0.301 323 H C 2.339 177.657 175.328 -0.018 0.000 1.081 323 H CA 2.074 58.086 56.048 -0.062 0.000 1.334 323 H CB -0.080 29.720 29.762 0.063 0.000 1.385 323 H HN 0.542 nan 8.280 nan 0.000 0.504 324 E N 0.110 120.398 120.200 0.146 0.000 2.058 324 E HA -0.156 4.196 4.350 0.003 0.000 0.194 324 E C 1.872 178.466 176.600 -0.010 0.000 0.997 324 E CA 1.051 57.492 56.400 0.067 0.000 0.801 324 E CB 0.036 29.746 29.700 0.017 0.000 0.746 324 E HN 0.354 nan 8.360 nan 0.000 0.450 325 I N 0.986 121.529 120.570 -0.044 0.000 2.286 325 I HA -0.232 3.940 4.170 0.003 0.000 0.248 325 I C 2.360 178.403 176.117 -0.123 0.000 1.115 325 I CA 1.228 62.483 61.300 -0.076 0.000 1.392 325 I CB -0.823 37.148 38.000 -0.049 0.000 1.065 325 I HN 0.177 nan 8.210 nan 0.000 0.418 326 I N -0.338 120.113 120.570 -0.198 0.000 2.179 326 I HA -0.347 3.825 4.170 0.003 0.000 0.242 326 I C 2.571 178.483 176.117 -0.341 0.000 1.088 326 I CA 1.594 62.698 61.300 -0.326 0.000 1.357 326 I CB -0.406 37.283 38.000 -0.518 0.000 1.051 326 I HN 0.097 nan 8.210 nan 0.000 0.409 327 Y N 0.760 120.969 120.300 -0.152 0.000 2.242 327 Y HA -0.201 4.351 4.550 0.003 0.000 0.291 327 Y C 2.839 178.691 175.900 -0.080 0.000 1.137 327 Y CA 1.427 59.434 58.100 -0.155 0.000 1.181 327 Y CB -1.176 37.124 38.460 -0.267 0.000 0.989 327 Y HN 0.111 nan 8.280 nan 0.000 0.527 328 T N 0.075 114.652 114.554 0.038 0.000 2.652 328 T HA -0.242 4.110 4.350 0.003 0.000 0.267 328 T C 1.981 176.707 174.700 0.043 0.000 1.039 328 T CA 1.870 63.969 62.100 -0.001 0.000 1.153 328 T CB -0.384 68.526 68.868 0.069 0.000 0.863 328 T HN 0.278 nan 8.240 nan 0.000 0.428 329 M N 0.388 119.980 119.600 -0.013 0.000 2.296 329 M HA 0.073 4.555 4.480 0.003 0.000 0.265 329 M C 2.289 178.578 176.300 -0.017 0.000 1.064 329 M CA 0.950 56.226 55.300 -0.041 0.000 1.109 329 M CB -0.392 32.088 32.600 -0.200 0.000 1.396 329 M HN 0.172 nan 8.290 nan 0.000 0.430 330 L N 0.200 121.405 121.223 -0.031 0.000 2.131 330 L HA -0.190 4.152 4.340 0.003 0.000 0.210 330 L C 2.620 179.510 176.870 0.034 0.000 1.092 330 L CA 1.367 56.191 54.840 -0.026 0.000 0.759 330 L CB -0.495 41.531 42.059 -0.056 0.000 0.903 330 L HN 0.294 nan 8.230 nan 0.000 0.435 331 A N -0.943 121.935 122.820 0.097 0.000 1.978 331 A HA -0.218 4.104 4.320 0.003 0.000 0.220 331 A C 2.368 180.035 177.584 0.138 0.000 1.170 331 A CA 2.010 54.130 52.037 0.137 0.000 0.636 331 A CB -0.559 18.569 19.000 0.214 0.000 0.810 331 A HN 0.493 nan 8.150 nan 0.000 0.448 332 S N -0.316 115.463 115.700 0.132 0.000 2.399 332 S HA -0.056 4.416 4.470 0.003 0.000 0.231 332 S C 1.387 176.047 174.600 0.099 0.000 1.022 332 S CA 1.352 59.622 58.200 0.116 0.000 0.983 332 S CB -0.320 62.941 63.200 0.100 0.000 0.803 332 S HN 0.557 nan 8.310 nan 0.000 0.480 333 L N 0.066 121.340 121.223 0.085 0.000 2.628 333 L HA 0.325 4.667 4.340 0.003 0.000 0.229 333 L C 0.212 177.167 176.870 0.140 0.000 1.137 333 L CA 0.036 54.937 54.840 0.102 0.000 0.909 333 L CB -0.350 41.752 42.059 0.071 0.000 1.137 333 L HN 0.233 nan 8.230 nan 0.000 0.470 334 M N 0.336 120.016 119.600 0.133 0.000 2.664 334 M HA 0.386 4.868 4.480 0.003 0.000 0.314 334 M C -0.724 175.711 176.300 0.224 0.000 1.200 334 M CA -0.590 54.821 55.300 0.184 0.000 0.916 334 M CB 2.212 34.860 32.600 0.081 0.000 1.717 334 M HN 0.040 nan 8.290 nan 0.000 0.470 335 N N -0.112 118.773 118.700 0.308 0.000 2.902 335 N HA 0.331 5.073 4.740 0.003 0.000 0.268 335 N C -0.352 175.337 175.510 0.297 0.000 1.450 335 N CA -0.979 52.221 53.050 0.251 0.000 0.819 335 N CB 0.469 39.087 38.487 0.218 0.000 1.540 335 N HN 0.484 nan 8.380 nan 0.000 0.545 336 K N -0.861 119.660 120.400 0.201 0.000 2.519 336 K HA -0.064 4.258 4.320 0.003 0.000 0.196 336 K C -0.627 176.025 176.600 0.087 0.000 1.041 336 K CA 1.380 57.759 56.287 0.154 0.000 0.954 336 K CB -0.351 32.204 32.500 0.091 0.000 0.774 336 K HN 0.642 nan 8.250 nan 0.000 0.480 337 D N 0.218 120.716 120.400 0.163 0.000 2.441 337 D HA 0.190 4.832 4.640 0.003 0.000 0.210 337 D C 0.596 177.001 176.300 0.175 0.000 1.102 337 D CA 0.634 54.719 54.000 0.142 0.000 0.840 337 D CB 1.136 42.059 40.800 0.205 0.000 0.990 337 D HN 0.415 nan 8.370 nan 0.000 0.505 338 G N 0.040 109.003 108.800 0.272 0.000 2.315 338 G HA2 0.311 4.273 3.960 0.003 0.000 0.294 338 G HA3 0.311 4.273 3.960 0.003 0.000 0.294 338 G C -2.157 172.830 174.900 0.144 0.000 1.300 338 G CA -0.439 44.654 45.100 -0.012 0.000 0.843 338 G HN 0.021 nan 8.290 nan 0.000 0.527 339 V N 0.382 120.173 119.914 -0.205 0.000 2.709 339 V HA 0.731 4.853 4.120 0.003 0.000 0.308 339 V C -0.115 175.968 176.094 -0.018 0.000 1.062 339 V CA -0.913 61.386 62.300 -0.001 0.000 0.901 339 V CB 1.446 33.262 31.823 -0.012 0.000 1.003 339 V HN 0.810 nan 8.190 nan 0.000 0.425 340 L N 6.902 128.244 121.223 0.200 0.000 2.426 340 L HA 0.473 4.815 4.340 0.003 0.000 0.271 340 L C 0.144 177.087 176.870 0.121 0.000 1.169 340 L CA 0.115 55.100 54.840 0.242 0.000 0.836 340 L CB 0.939 43.131 42.059 0.222 0.000 1.112 340 L HN 0.711 nan 8.230 nan 0.000 0.465 341 I N -1.079 119.564 120.570 0.122 0.000 3.145 341 I HA 0.493 4.665 4.170 0.003 0.000 0.313 341 I C 0.161 176.323 176.117 0.075 0.000 1.122 341 I CA -1.004 60.342 61.300 0.077 0.000 0.987 341 I CB 2.042 40.082 38.000 0.066 0.000 1.236 341 I HN 0.690 nan 8.210 nan 0.000 0.453 342 S N 1.790 117.520 115.700 0.051 0.000 3.242 342 S HA -0.211 4.261 4.470 0.003 0.000 0.357 342 S C 0.493 175.122 174.600 0.048 0.000 0.897 342 S CA 1.031 59.257 58.200 0.042 0.000 1.349 342 S CB -1.608 61.606 63.200 0.025 0.000 0.981 342 S HN 1.152 nan 8.310 nan 0.000 0.558 343 E N -0.418 119.810 120.200 0.046 0.000 3.680 343 E HA -0.340 4.012 4.350 0.003 0.000 0.309 343 E C 1.092 177.725 176.600 0.054 0.000 0.793 343 E CA 1.761 58.187 56.400 0.043 0.000 1.083 343 E CB -2.275 27.445 29.700 0.034 0.000 1.548 343 E HN 2.398 nan 8.360 nan 0.000 0.456 344 G N 0.408 109.252 108.800 0.073 0.000 2.141 344 G HA2 -0.371 3.591 3.960 0.003 0.000 0.231 344 G HA3 -0.371 3.591 3.960 0.003 0.000 0.231 344 G C 0.667 175.629 174.900 0.104 0.000 0.984 344 G CA 0.538 45.695 45.100 0.095 0.000 0.660 344 G HN 0.360 nan 8.290 nan 0.000 0.525 345 Q N -0.221 119.636 119.800 0.094 0.000 2.451 345 Q HA 0.354 4.696 4.340 0.003 0.000 0.206 345 Q C 1.446 177.538 176.000 0.154 0.000 0.947 345 Q CA 0.697 56.561 55.803 0.102 0.000 0.937 345 Q CB 0.494 29.274 28.738 0.071 0.000 1.025 345 Q HN 0.665 nan 8.270 nan 0.000 0.511 346 G N -0.133 108.771 108.800 0.174 0.000 2.818 346 G HA2 0.575 4.537 3.960 0.003 0.000 0.286 346 G HA3 0.575 4.537 3.960 0.003 0.000 0.286 346 G C -1.949 173.137 174.900 0.309 0.000 1.364 346 G CA -0.512 44.730 45.100 0.237 0.000 0.938 346 G HN 0.096 nan 8.290 nan 0.000 0.490 347 F N 0.469 120.494 119.950 0.125 0.000 2.839 347 F HA 0.571 5.100 4.527 0.003 0.000 0.344 347 F C -0.650 175.230 175.800 0.135 0.000 1.242 347 F CA -0.867 57.204 58.000 0.119 0.000 1.091 347 F CB 1.858 40.913 39.000 0.092 0.000 1.374 347 F HN 0.467 nan 8.300 nan 0.000 0.553 348 M N 5.905 125.320 119.600 -0.308 0.000 2.209 348 M HA 0.374 4.856 4.480 0.003 0.000 0.355 348 M C 0.014 176.110 176.300 -0.339 0.000 1.171 348 M CA -0.451 54.765 55.300 -0.140 0.000 1.069 348 M CB 1.383 34.026 32.600 0.071 0.000 1.622 348 M HN 0.768 nan 8.290 nan 0.000 0.459 349 T N 1.188 115.691 114.554 -0.086 0.000 2.898 349 T HA 0.207 4.559 4.350 0.003 0.000 0.301 349 T C 0.950 175.640 174.700 -0.017 0.000 1.049 349 T CA -0.420 61.655 62.100 -0.042 0.000 1.095 349 T CB 1.041 70.000 68.868 0.151 0.000 0.976 349 T HN 0.939 nan 8.240 nan 0.000 0.539 350 R N 0.718 121.110 120.500 -0.180 0.000 2.096 350 R HA -0.141 4.201 4.340 0.003 0.000 0.235 350 R C 2.191 178.363 176.300 -0.213 0.000 1.127 350 R CA 1.772 57.574 56.100 -0.496 0.000 0.968 350 R CB -0.325 29.482 30.300 -0.821 0.000 0.861 350 R HN 0.849 nan 8.270 nan 0.000 0.440 351 E N 0.010 120.170 120.200 -0.066 0.000 2.031 351 E HA -0.205 4.147 4.350 0.003 0.000 0.193 351 E C 1.546 178.200 176.600 0.091 0.000 0.994 351 E CA 1.494 57.903 56.400 0.015 0.000 0.800 351 E CB -0.455 29.281 29.700 0.060 0.000 0.752 351 E HN 0.349 nan 8.360 nan 0.000 0.447 352 F N 0.864 120.825 119.950 0.018 0.000 2.065 352 F HA -0.209 4.320 4.527 0.003 0.000 0.298 352 F C 1.848 177.676 175.800 0.047 0.000 1.112 352 F CA 1.614 59.637 58.000 0.039 0.000 1.212 352 F CB -0.601 38.423 39.000 0.039 0.000 0.975 352 F HN 0.054 nan 8.300 nan 0.000 0.476 353 L N 0.192 121.354 121.223 -0.102 0.000 2.043 353 L HA -0.286 4.056 4.340 0.003 0.000 0.212 353 L C 2.549 179.359 176.870 -0.100 0.000 1.075 353 L CA 2.137 56.895 54.840 -0.137 0.000 0.752 353 L CB -0.744 41.393 42.059 0.130 0.000 0.891 353 L HN 0.165 nan 8.230 nan 0.000 0.432 354 K N -0.123 120.247 120.400 -0.050 0.000 2.366 354 K HA -0.092 4.230 4.320 0.003 0.000 0.198 354 K C 2.100 178.676 176.600 -0.040 0.000 1.044 354 K CA 0.972 57.247 56.287 -0.020 0.000 0.973 354 K CB 0.106 32.597 32.500 -0.016 0.000 0.767 354 K HN 0.305 nan 8.250 nan 0.000 0.475 355 S N 0.231 115.884 115.700 -0.079 0.000 2.561 355 S HA 0.037 4.509 4.470 0.003 0.000 0.225 355 S C 0.636 175.190 174.600 -0.076 0.000 0.977 355 S CA -0.210 57.959 58.200 -0.051 0.000 0.926 355 S CB -0.439 62.758 63.200 -0.004 0.000 0.769 355 S HN 0.152 nan 8.310 nan 0.000 0.533 356 L N 3.164 124.314 121.223 -0.122 0.000 2.426 356 L HA 0.296 4.638 4.340 0.003 0.000 0.271 356 L C 1.136 178.019 176.870 0.022 0.000 1.169 356 L CA -0.834 53.965 54.840 -0.069 0.000 0.836 356 L CB 0.386 42.404 42.059 -0.068 0.000 1.112 356 L HN 0.373 nan 8.230 nan 0.000 0.465 357 R N 1.817 122.352 120.500 0.058 0.000 2.861 357 R HA 0.112 4.454 4.340 0.003 0.000 0.268 357 R C -0.348 175.987 176.300 0.058 0.000 1.027 357 R CA -0.752 55.384 56.100 0.061 0.000 1.163 357 R CB 0.078 30.426 30.300 0.079 0.000 1.060 357 R HN 0.503 nan 8.270 nan 0.000 0.483 358 K N 1.399 121.791 120.400 -0.013 0.000 2.295 358 K HA 0.144 4.466 4.320 0.003 0.000 0.270 358 K C -1.960 174.529 176.600 -0.185 0.000 1.011 358 K CA -1.017 55.211 56.287 -0.098 0.000 0.953 358 K CB 0.703 33.141 32.500 -0.103 0.000 0.956 358 K HN 0.452 nan 8.250 nan 0.000 0.477 359 P HA 0.055 nan 4.420 nan 0.000 0.261 359 P C 0.194 177.254 177.300 -0.400 0.000 1.268 359 P CA 0.183 63.021 63.100 -0.436 0.000 0.833 359 P CB 0.098 31.455 31.700 -0.573 0.000 1.231 360 F N 1.485 121.391 119.950 -0.073 0.000 2.307 360 F HA 0.018 4.547 4.527 0.003 0.000 0.301 360 F C 2.398 178.250 175.800 0.086 0.000 1.076 360 F CA 1.596 59.650 58.000 0.090 0.000 1.383 360 F CB -1.455 37.591 39.000 0.076 0.000 1.055 360 F HN 0.021 nan 8.300 nan 0.000 0.526 361 G N -1.321 107.568 108.800 0.149 0.000 3.088 361 G HA2 -0.026 3.936 3.960 0.003 0.000 0.212 361 G HA3 -0.026 3.936 3.960 0.003 0.000 0.212 361 G C 0.684 175.622 174.900 0.064 0.000 1.173 361 G CA 0.209 45.360 45.100 0.086 0.000 0.779 361 G HN 0.202 nan 8.290 nan 0.000 0.540 362 D N -0.886 119.533 120.400 0.031 0.000 2.500 362 D HA 0.135 4.777 4.640 0.003 0.000 0.217 362 D C 1.321 177.652 176.300 0.051 0.000 1.159 362 D CA -0.502 53.496 54.000 -0.002 0.000 0.828 362 D CB 0.177 40.913 40.800 -0.107 0.000 1.039 362 D HN 0.135 nan 8.370 nan 0.000 0.512 363 F N 1.091 121.104 119.950 0.106 0.000 2.075 363 F HA -0.103 4.426 4.527 0.003 0.000 0.297 363 F C 2.220 178.134 175.800 0.189 0.000 1.113 363 F CA 1.173 59.270 58.000 0.162 0.000 1.218 363 F CB -0.091 39.045 39.000 0.227 0.000 0.984 363 F HN -0.078 nan 8.300 nan 0.000 0.472 364 M N -0.930 118.928 119.600 0.430 0.000 2.388 364 M HA -0.055 4.428 4.480 0.003 0.000 0.265 364 M C 2.019 178.574 176.300 0.425 0.000 1.088 364 M CA 0.834 56.347 55.300 0.354 0.000 1.134 364 M CB -1.065 31.769 32.600 0.389 0.000 1.384 364 M HN 0.045 nan 8.290 nan 0.000 0.447 365 E N 0.672 121.105 120.200 0.388 0.000 2.086 365 E HA -0.190 4.162 4.350 0.003 0.000 0.200 365 E C -0.584 176.188 176.600 0.287 0.000 1.012 365 E CA 1.729 58.336 56.400 0.345 0.000 0.812 365 E CB -1.534 28.268 29.700 0.170 0.000 0.743 365 E HN 0.312 nan 8.360 nan 0.000 0.453 366 P HA -0.129 nan 4.420 nan 0.000 0.217 366 P C 1.166 178.542 177.300 0.127 0.000 1.150 366 P CA 1.538 64.709 63.100 0.119 0.000 0.832 366 P CB 0.016 31.747 31.700 0.051 0.000 0.787 367 K N -1.078 119.382 120.400 0.101 0.000 2.097 367 K HA -0.081 4.241 4.320 0.003 0.000 0.206 367 K C 2.004 178.672 176.600 0.113 0.000 1.049 367 K CA 1.366 57.690 56.287 0.062 0.000 0.933 367 K CB -1.450 31.061 32.500 0.018 0.000 0.717 367 K HN 0.223 nan 8.250 nan 0.000 0.442 368 F N 2.187 122.229 119.950 0.154 0.000 2.102 368 F HA -0.117 4.412 4.527 0.003 0.000 0.298 368 F C 2.375 178.246 175.800 0.117 0.000 1.105 368 F CA 1.343 59.420 58.000 0.128 0.000 1.239 368 F CB -0.402 38.657 39.000 0.099 0.000 0.991 368 F HN 0.142 nan 8.300 nan 0.000 0.474 369 E N -0.665 119.720 120.200 0.308 0.000 2.085 369 E HA -0.258 4.094 4.350 0.003 0.000 0.194 369 E C 2.049 178.762 176.600 0.189 0.000 0.994 369 E CA 1.521 58.044 56.400 0.206 0.000 0.801 369 E CB -0.452 29.347 29.700 0.166 0.000 0.743 369 E HN 0.419 nan 8.360 nan 0.000 0.453 370 F N 1.506 121.501 119.950 0.076 0.000 2.113 370 F HA -0.116 4.413 4.527 0.003 0.000 0.297 370 F C 2.207 178.076 175.800 0.115 0.000 1.103 370 F CA 1.371 59.406 58.000 0.057 0.000 1.248 370 F CB -0.508 38.478 39.000 -0.022 0.000 0.999 370 F HN -0.058 nan 8.300 nan 0.000 0.475 371 A N 0.351 123.159 122.820 -0.020 0.000 1.892 371 A HA -0.181 4.141 4.320 0.003 0.000 0.218 371 A C 2.321 179.890 177.584 -0.026 0.000 1.188 371 A CA 2.421 54.426 52.037 -0.053 0.000 0.631 371 A CB -1.519 17.531 19.000 0.083 0.000 0.822 371 A HN 0.311 nan 8.150 nan 0.000 0.447 372 V N 0.171 120.113 119.914 0.047 0.000 2.287 372 V HA -0.327 3.795 4.120 0.003 0.000 0.248 372 V C 2.490 178.572 176.094 -0.020 0.000 1.053 372 V CA 2.517 64.844 62.300 0.045 0.000 1.027 372 V CB -0.765 31.107 31.823 0.082 0.000 0.646 372 V HN 0.562 nan 8.190 nan 0.000 0.447 373 K N -0.903 119.467 120.400 -0.049 0.000 2.025 373 K HA -0.144 4.178 4.320 0.003 0.000 0.207 373 K C 2.146 178.666 176.600 -0.133 0.000 1.049 373 K CA 1.713 57.957 56.287 -0.071 0.000 0.933 373 K CB -0.390 32.089 32.500 -0.036 0.000 0.714 373 K HN 0.390 nan 8.250 nan 0.000 0.438 374 F N 3.076 122.747 119.950 -0.465 0.000 2.095 374 F HA -0.198 4.330 4.527 0.003 0.000 0.298 374 F C 1.688 177.319 175.800 -0.282 0.000 1.104 374 F CA 1.484 59.184 58.000 -0.500 0.000 1.232 374 F CB -0.247 38.195 39.000 -0.931 0.000 0.987 374 F HN 0.037 nan 8.300 nan 0.000 0.475 375 N N 0.575 119.178 118.700 -0.163 0.000 2.453 375 N HA -0.083 4.659 4.740 0.003 0.000 0.183 375 N C 1.824 177.226 175.510 -0.181 0.000 1.041 375 N CA 0.967 53.917 53.050 -0.166 0.000 0.900 375 N CB -0.589 37.882 38.487 -0.027 0.000 0.961 375 N HN 0.401 nan 8.380 nan 0.000 0.443 376 A N 0.492 123.211 122.820 -0.170 0.000 2.121 376 A HA -0.009 4.313 4.320 0.003 0.000 0.218 376 A C 2.085 179.559 177.584 -0.182 0.000 1.154 376 A CA 0.588 52.544 52.037 -0.135 0.000 0.679 376 A CB -0.457 18.482 19.000 -0.103 0.000 0.795 376 A HN 0.239 nan 8.150 nan 0.000 0.458 377 L N -1.166 119.880 121.223 -0.296 0.000 2.478 377 L HA -0.026 4.316 4.340 0.003 0.000 0.223 377 L C 0.390 177.076 176.870 -0.306 0.000 1.140 377 L CA 0.527 55.160 54.840 -0.344 0.000 0.842 377 L CB -0.560 41.185 42.059 -0.523 0.000 0.953 377 L HN 0.459 nan 8.230 nan 0.000 0.452 378 E N 0.227 120.286 120.200 -0.236 0.000 2.360 378 E HA -0.222 4.130 4.350 0.003 0.000 0.238 378 E C -0.389 176.154 176.600 -0.095 0.000 1.186 378 E CA -0.097 56.228 56.400 -0.125 0.000 0.719 378 E CB -1.089 28.583 29.700 -0.046 0.000 1.236 378 E HN 0.144 nan 8.360 nan 0.000 0.386 379 L N 1.247 122.344 121.223 -0.210 0.000 2.452 379 L HA 0.200 4.542 4.340 0.003 0.000 0.267 379 L C 0.860 177.723 176.870 -0.013 0.000 1.188 379 L CA 0.502 55.256 54.840 -0.144 0.000 0.821 379 L CB 0.480 42.374 42.059 -0.275 0.000 1.102 379 L HN 0.177 nan 8.230 nan 0.000 0.470 380 D N -1.204 119.227 120.400 0.050 0.000 2.467 380 D HA 0.236 4.878 4.640 0.003 0.000 0.245 380 D C 0.343 176.667 176.300 0.041 0.000 1.038 380 D CA -0.576 53.453 54.000 0.049 0.000 1.038 380 D CB 0.542 41.364 40.800 0.037 0.000 1.278 380 D HN 0.374 nan 8.370 nan 0.000 0.564 381 D N -0.307 120.149 120.400 0.092 0.000 2.149 381 D HA -0.214 4.428 4.640 0.003 0.000 0.194 381 D C 1.936 178.228 176.300 -0.014 0.000 1.001 381 D CA 2.285 56.337 54.000 0.085 0.000 0.849 381 D CB -0.322 40.713 40.800 0.391 0.000 0.939 381 D HN 0.524 nan 8.370 nan 0.000 0.449 382 S N 0.656 116.384 115.700 0.047 0.000 2.399 382 S HA -0.149 4.323 4.470 0.003 0.000 0.231 382 S C 1.461 176.053 174.600 -0.013 0.000 1.022 382 S CA 0.986 59.167 58.200 -0.032 0.000 0.983 382 S CB -0.042 62.974 63.200 -0.307 0.000 0.803 382 S HN 0.126 nan 8.310 nan 0.000 0.480 383 D N 2.038 122.434 120.400 -0.005 0.000 2.110 383 D HA 0.082 4.724 4.640 0.003 0.000 0.202 383 D C 2.068 178.394 176.300 0.043 0.000 0.975 383 D CA 0.896 54.916 54.000 0.034 0.000 0.839 383 D CB -0.462 40.362 40.800 0.040 0.000 0.996 383 D HN 0.360 nan 8.370 nan 0.000 0.464 384 L N 1.126 122.338 121.223 -0.018 0.000 2.131 384 L HA -0.147 4.195 4.340 0.003 0.000 0.210 384 L C 2.592 179.416 176.870 -0.076 0.000 1.092 384 L CA 0.949 55.810 54.840 0.035 0.000 0.759 384 L CB -0.439 41.619 42.059 -0.001 0.000 0.903 384 L HN -0.034 nan 8.230 nan 0.000 0.435 385 A N 0.508 123.102 122.820 -0.376 0.000 1.908 385 A HA -0.198 4.124 4.320 0.003 0.000 0.218 385 A C 2.191 179.858 177.584 0.139 0.000 1.181 385 A CA 1.774 53.637 52.037 -0.290 0.000 0.627 385 A CB -0.625 18.230 19.000 -0.242 0.000 0.818 385 A HN 0.412 nan 8.150 nan 0.000 0.445 386 I N -2.300 118.364 120.570 0.156 0.000 2.406 386 I HA -0.116 4.057 4.170 0.003 0.000 0.249 386 I C 2.325 178.601 176.117 0.265 0.000 1.122 386 I CA 1.007 62.438 61.300 0.218 0.000 1.431 386 I CB -0.406 37.706 38.000 0.186 0.000 1.087 386 I HN 0.376 nan 8.210 nan 0.000 0.424 387 F N 2.988 123.010 119.950 0.120 0.000 2.095 387 F HA -0.231 4.298 4.527 0.003 0.000 0.298 387 F C 2.362 178.248 175.800 0.144 0.000 1.104 387 F CA 1.858 59.942 58.000 0.140 0.000 1.232 387 F CB -0.436 38.652 39.000 0.147 0.000 0.987 387 F HN 0.047 nan 8.300 nan 0.000 0.475 388 I N -1.055 119.528 120.570 0.022 0.000 2.493 388 I HA -0.059 4.113 4.170 0.003 0.000 0.254 388 I C 2.215 178.363 176.117 0.052 0.000 1.160 388 I CA 1.405 62.662 61.300 -0.071 0.000 1.445 388 I CB -1.279 36.749 38.000 0.047 0.000 1.086 388 I HN 0.123 nan 8.210 nan 0.000 0.433 389 A N 1.514 124.441 122.820 0.178 0.000 1.930 389 A HA -0.039 4.283 4.320 0.003 0.000 0.217 389 A C 2.409 180.034 177.584 0.068 0.000 1.175 389 A CA 1.750 53.881 52.037 0.156 0.000 0.627 389 A CB -0.969 18.142 19.000 0.186 0.000 0.815 389 A HN 0.333 nan 8.150 nan 0.000 0.443 390 V N 0.312 120.255 119.914 0.048 0.000 2.343 390 V HA -0.260 3.862 4.120 0.003 0.000 0.247 390 V C 2.398 178.471 176.094 -0.034 0.000 1.051 390 V CA 1.971 64.292 62.300 0.035 0.000 1.036 390 V CB -0.609 31.261 31.823 0.078 0.000 0.654 390 V HN 0.576 nan 8.190 nan 0.000 0.451 391 I N -0.489 119.989 120.570 -0.154 0.000 2.286 391 I HA -0.254 3.918 4.170 0.003 0.000 0.248 391 I C 2.221 178.319 176.117 -0.031 0.000 1.115 391 I CA 1.726 62.935 61.300 -0.152 0.000 1.392 391 I CB -0.258 37.578 38.000 -0.274 0.000 1.065 391 I HN 0.263 nan 8.210 nan 0.000 0.418 392 I N 0.173 120.744 120.570 0.001 0.000 2.202 392 I HA -0.220 3.952 4.170 0.003 0.000 0.242 392 I C 1.156 177.336 176.117 0.105 0.000 1.091 392 I CA 0.843 62.173 61.300 0.050 0.000 1.368 392 I CB -0.114 37.887 38.000 0.001 0.000 1.058 392 I HN 0.115 nan 8.210 nan 0.000 0.410 393 L N 1.928 123.209 121.223 0.097 0.000 2.821 393 L HA 0.131 4.473 4.340 0.003 0.000 0.239 393 L C 0.135 177.052 176.870 0.079 0.000 1.391 393 L CA 0.573 55.483 54.840 0.118 0.000 1.231 393 L CB -1.333 40.797 42.059 0.117 0.000 1.598 393 L HN 0.076 nan 8.230 nan 0.000 0.428 394 S N 0.320 116.061 115.700 0.069 0.000 2.411 394 S HA 0.278 4.750 4.470 0.003 0.000 0.294 394 S C 1.449 176.069 174.600 0.034 0.000 1.115 394 S CA -0.366 57.860 58.200 0.043 0.000 1.071 394 S CB 1.425 64.645 63.200 0.033 0.000 0.967 394 S HN 0.635 nan 8.310 nan 0.000 0.488 395 G N 1.932 110.748 108.800 0.026 0.000 2.708 395 G HA2 -0.104 3.858 3.960 0.003 0.000 0.210 395 G HA3 -0.104 3.858 3.960 0.003 0.000 0.210 395 G C 0.725 175.620 174.900 -0.008 0.000 1.141 395 G CA 0.158 45.266 45.100 0.013 0.000 0.788 395 G HN 0.789 nan 8.290 nan 0.000 0.531 396 D N -0.249 120.139 120.400 -0.019 0.000 2.402 396 D HA 0.060 4.702 4.640 0.003 0.000 0.216 396 D C 0.402 176.645 176.300 -0.095 0.000 1.128 396 D CA -0.465 53.508 54.000 -0.045 0.000 0.833 396 D CB 0.380 41.159 40.800 -0.034 0.000 0.971 396 D HN -0.045 nan 8.370 nan 0.000 0.503 397 R N 1.719 122.154 120.500 -0.109 0.000 2.643 397 R HA 0.304 4.646 4.340 0.003 0.000 0.270 397 R C -2.310 173.815 176.300 -0.291 0.000 1.061 397 R CA -1.694 54.254 56.100 -0.253 0.000 1.107 397 R CB -0.653 29.547 30.300 -0.167 0.000 0.999 397 R HN 0.083 nan 8.270 nan 0.000 0.460 398 P HA 0.101 nan 4.420 nan 0.000 0.271 398 P C 0.615 177.812 177.300 -0.171 0.000 1.218 398 P CA 0.426 63.344 63.100 -0.303 0.000 0.780 398 P CB 0.593 32.082 31.700 -0.351 0.000 0.901 399 G N 1.238 109.997 108.800 -0.070 0.000 2.184 399 G HA2 -0.259 3.703 3.960 0.003 0.000 0.264 399 G HA3 -0.259 3.703 3.960 0.003 0.000 0.264 399 G C 0.071 174.970 174.900 -0.001 0.000 0.975 399 G CA -0.288 44.806 45.100 -0.010 0.000 0.642 399 G HN 0.455 nan 8.290 nan 0.000 0.536 400 L N 0.243 121.455 121.223 -0.018 0.000 2.485 400 L HA 0.262 4.605 4.340 0.003 0.000 0.275 400 L C 2.029 178.894 176.870 -0.008 0.000 1.207 400 L CA -0.210 54.626 54.840 -0.007 0.000 0.855 400 L CB 0.611 42.663 42.059 -0.012 0.000 1.114 400 L HN 0.120 nan 8.230 nan 0.000 0.485 401 L N 1.755 122.974 121.223 -0.007 0.000 2.316 401 L HA 0.103 4.445 4.340 0.003 0.000 0.207 401 L C 0.701 177.564 176.870 -0.012 0.000 1.070 401 L CA 0.503 55.338 54.840 -0.009 0.000 0.820 401 L CB -0.037 42.017 42.059 -0.009 0.000 0.992 401 L HN 0.619 nan 8.230 nan 0.000 0.466 402 N N -0.541 118.150 118.700 -0.015 0.000 2.790 402 N HA 0.152 4.894 4.740 0.003 0.000 0.256 402 N C 0.490 175.992 175.510 -0.012 0.000 1.409 402 N CA -0.091 52.950 53.050 -0.015 0.000 0.799 402 N CB 0.978 39.453 38.487 -0.020 0.000 1.170 402 N HN -0.212 nan 8.380 nan 0.000 0.507 403 V N 1.603 121.512 119.914 -0.008 0.000 2.469 403 V HA -0.262 3.860 4.120 0.003 0.000 0.251 403 V C 2.366 178.461 176.094 0.003 0.000 1.064 403 V CA 1.698 63.996 62.300 -0.002 0.000 1.066 403 V CB -0.492 31.329 31.823 -0.003 0.000 0.667 403 V HN 0.518 nan 8.190 nan 0.000 0.461 404 K N 1.612 122.012 120.400 0.001 0.000 1.988 404 K HA -0.184 4.138 4.320 0.003 0.000 0.221 404 K C 0.028 176.632 176.600 0.007 0.000 1.053 404 K CA 2.581 58.870 56.287 0.004 0.000 0.959 404 K CB -1.715 30.786 32.500 0.001 0.000 0.728 404 K HN 0.421 nan 8.250 nan 0.000 0.447 405 P HA -0.151 nan 4.420 nan 0.000 0.219 405 P C 1.391 178.699 177.300 0.013 0.000 1.146 405 P CA 1.486 64.587 63.100 0.003 0.000 0.808 405 P CB -0.051 31.642 31.700 -0.011 0.000 0.779 406 I N 0.387 120.966 120.570 0.015 0.000 2.233 406 I HA -0.167 4.005 4.170 0.003 0.000 0.243 406 I C 2.496 178.639 176.117 0.044 0.000 1.093 406 I CA 1.395 62.716 61.300 0.034 0.000 1.380 406 I CB -0.643 37.376 38.000 0.032 0.000 1.067 406 I HN -0.059 nan 8.210 nan 0.000 0.413 407 E N 0.602 120.822 120.200 0.034 0.000 2.274 407 E HA -0.188 4.165 4.350 0.003 0.000 0.194 407 E C 1.423 178.047 176.600 0.041 0.000 0.996 407 E CA 0.816 57.239 56.400 0.038 0.000 0.840 407 E CB -0.049 29.668 29.700 0.029 0.000 0.772 407 E HN 0.476 nan 8.360 nan 0.000 0.491 408 D N 0.793 121.213 120.400 0.034 0.000 2.149 408 D HA -0.073 4.569 4.640 0.003 0.000 0.201 408 D C 1.997 178.322 176.300 0.041 0.000 0.972 408 D CA 0.724 54.744 54.000 0.033 0.000 0.835 408 D CB 0.020 40.834 40.800 0.023 0.000 0.966 408 D HN 0.208 nan 8.370 nan 0.000 0.476 409 I N 0.660 121.258 120.570 0.047 0.000 2.233 409 I HA -0.220 3.952 4.170 0.003 0.000 0.243 409 I C 2.608 178.768 176.117 0.070 0.000 1.093 409 I CA 0.779 62.114 61.300 0.059 0.000 1.380 409 I CB -0.242 37.802 38.000 0.073 0.000 1.067 409 I HN -0.032 nan 8.210 nan 0.000 0.413 410 Q N 0.901 120.746 119.800 0.074 0.000 2.135 410 Q HA -0.307 4.035 4.340 0.003 0.000 0.204 410 Q C 1.733 177.788 176.000 0.092 0.000 0.981 410 Q CA 2.325 58.179 55.803 0.085 0.000 0.856 410 Q CB -0.061 28.724 28.738 0.078 0.000 0.902 410 Q HN 0.467 nan 8.270 nan 0.000 0.425 411 D N -0.088 120.359 120.400 0.077 0.000 2.104 411 D HA -0.205 4.437 4.640 0.003 0.000 0.194 411 D C 1.709 178.054 176.300 0.075 0.000 0.994 411 D CA 1.577 55.624 54.000 0.078 0.000 0.830 411 D CB -0.214 40.621 40.800 0.058 0.000 0.959 411 D HN 0.224 nan 8.370 nan 0.000 0.452 412 N N -0.591 118.146 118.700 0.062 0.000 2.244 412 N HA -0.059 4.683 4.740 0.003 0.000 0.183 412 N C 1.753 177.302 175.510 0.065 0.000 1.016 412 N CA 0.780 53.861 53.050 0.052 0.000 0.866 412 N CB -0.169 38.343 38.487 0.042 0.000 0.980 412 N HN 0.279 nan 8.380 nan 0.000 0.430 413 L N -0.255 121.019 121.223 0.086 0.000 2.156 413 L HA -0.030 4.312 4.340 0.003 0.000 0.208 413 L C 2.021 178.972 176.870 0.136 0.000 1.095 413 L CA 0.541 55.447 54.840 0.108 0.000 0.770 413 L CB -0.242 41.887 42.059 0.117 0.000 0.914 413 L HN 0.202 nan 8.230 nan 0.000 0.439 414 L N -0.951 120.366 121.223 0.156 0.000 2.156 414 L HA -0.177 4.165 4.340 0.003 0.000 0.208 414 L C 2.629 179.555 176.870 0.093 0.000 1.095 414 L CA 1.040 56.025 54.840 0.241 0.000 0.770 414 L CB -0.341 41.898 42.059 0.298 0.000 0.914 414 L HN 0.303 nan 8.230 nan 0.000 0.439 415 Q N -0.350 119.474 119.800 0.039 0.000 2.079 415 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 415 Q C 2.481 178.442 176.000 -0.065 0.000 0.974 415 Q CA 1.489 57.266 55.803 -0.043 0.000 0.840 415 Q CB -0.256 28.477 28.738 -0.009 0.000 0.898 415 Q HN 0.555 nan 8.270 nan 0.000 0.430 416 A N 0.977 123.797 122.820 -0.000 0.000 1.933 416 A HA -0.174 4.148 4.320 0.003 0.000 0.218 416 A C 2.042 179.630 177.584 0.006 0.000 1.175 416 A CA 1.132 53.177 52.037 0.013 0.000 0.628 416 A CB -0.537 18.496 19.000 0.055 0.000 0.814 416 A HN 0.340 nan 8.150 nan 0.000 0.444 417 L N 0.079 121.323 121.223 0.036 0.000 2.093 417 L HA -0.098 4.244 4.340 0.003 0.000 0.208 417 L C 2.198 179.017 176.870 -0.084 0.000 1.085 417 L CA 2.597 57.482 54.840 0.075 0.000 0.755 417 L CB -0.612 41.606 42.059 0.266 0.000 0.904 417 L HN 0.606 nan 8.230 nan 0.000 0.435 418 E N -0.810 119.157 120.200 -0.388 0.000 2.077 418 E HA -0.260 4.092 4.350 0.003 0.000 0.193 418 E C 2.169 178.601 176.600 -0.280 0.000 0.989 418 E CA 1.413 57.412 56.400 -0.669 0.000 0.800 418 E CB -0.226 28.899 29.700 -0.958 0.000 0.746 418 E HN 0.434 nan 8.360 nan 0.000 0.452 419 L N 1.017 122.135 121.223 -0.176 0.000 2.141 419 L HA -0.157 4.185 4.340 0.003 0.000 0.209 419 L C 2.283 179.121 176.870 -0.054 0.000 1.094 419 L CA 1.569 56.352 54.840 -0.094 0.000 0.763 419 L CB -0.316 41.704 42.059 -0.065 0.000 0.908 419 L HN 0.151 nan 8.230 nan 0.000 0.437 420 Q N -0.476 119.303 119.800 -0.035 0.000 2.016 420 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 420 Q C 2.318 178.339 176.000 0.036 0.000 0.978 420 Q CA 1.992 57.795 55.803 -0.001 0.000 0.833 420 Q CB -0.357 28.395 28.738 0.023 0.000 0.895 420 Q HN 0.542 nan 8.270 nan 0.000 0.427 421 L N 0.489 121.745 121.223 0.054 0.000 2.046 421 L HA -0.224 4.118 4.340 0.003 0.000 0.208 421 L C 2.466 179.401 176.870 0.109 0.000 1.077 421 L CA 1.294 56.212 54.840 0.129 0.000 0.747 421 L CB -0.355 41.749 42.059 0.076 0.000 0.896 421 L HN 0.149 nan 8.230 nan 0.000 0.432 422 K N 0.148 120.563 120.400 0.025 0.000 2.002 422 K HA -0.132 4.190 4.320 0.003 0.000 0.209 422 K C 2.103 178.708 176.600 0.007 0.000 1.048 422 K CA 1.217 57.511 56.287 0.012 0.000 0.930 422 K CB -0.208 32.277 32.500 -0.025 0.000 0.714 422 K HN 0.202 nan 8.250 nan 0.000 0.438 423 L N 0.776 121.992 121.223 -0.012 0.000 2.093 423 L HA -0.152 4.190 4.340 0.003 0.000 0.208 423 L C 2.125 178.960 176.870 -0.060 0.000 1.085 423 L CA 0.927 55.748 54.840 -0.032 0.000 0.755 423 L CB -0.341 41.695 42.059 -0.038 0.000 0.904 423 L HN 0.223 nan 8.230 nan 0.000 0.435 424 N N -1.163 117.497 118.700 -0.067 0.000 2.446 424 N HA -0.089 4.653 4.740 0.003 0.000 0.179 424 N C 0.292 175.538 175.510 -0.440 0.000 1.054 424 N CA 0.723 53.644 53.050 -0.216 0.000 0.905 424 N CB 0.320 38.693 38.487 -0.191 0.000 0.973 424 N HN 0.287 nan 8.380 nan 0.000 0.448 425 H N -1.340 117.706 119.070 -0.040 0.000 2.514 425 H HA 0.218 4.776 4.556 0.003 0.000 0.226 425 H C -1.984 173.326 175.328 -0.030 0.000 1.421 425 H CA -1.140 54.886 56.048 -0.038 0.000 1.394 425 H CB 1.536 31.273 29.762 -0.042 0.000 1.701 425 H HN 0.163 nan 8.280 nan 0.000 0.515 426 P HA -0.204 nan 4.420 nan 0.000 0.216 426 P C 1.204 178.519 177.300 0.026 0.000 1.153 426 P CA 1.517 64.629 63.100 0.020 0.000 0.858 426 P CB 0.267 31.964 31.700 -0.006 0.000 0.789 427 E N -1.412 118.806 120.200 0.029 0.000 2.419 427 E HA 0.141 4.493 4.350 0.003 0.000 0.190 427 E C 0.145 176.760 176.600 0.025 0.000 1.040 427 E CA -0.204 56.209 56.400 0.021 0.000 0.900 427 E CB -0.224 29.482 29.700 0.011 0.000 1.054 427 E HN -0.145 nan 8.360 nan 0.000 0.462 428 S N 1.128 116.853 115.700 0.042 0.000 2.921 428 S HA 0.149 4.621 4.470 0.003 0.000 0.244 428 S C -0.294 174.309 174.600 0.005 0.000 1.291 428 S CA -0.567 57.642 58.200 0.015 0.000 1.010 428 S CB 0.327 63.531 63.200 0.006 0.000 1.255 428 S HN 0.331 nan 8.310 nan 0.000 0.492 429 S N 3.183 118.886 115.700 0.004 0.000 2.575 429 S HA 0.017 4.489 4.470 0.003 0.000 0.295 429 S C 0.751 175.356 174.600 0.010 0.000 1.267 429 S CA 0.442 58.648 58.200 0.009 0.000 1.074 429 S CB -0.018 63.186 63.200 0.006 0.000 0.829 429 S HN 0.793 nan 8.310 nan 0.000 0.497 430 Q N 1.454 121.273 119.800 0.031 0.000 2.461 430 Q HA -0.226 4.116 4.340 0.003 0.000 0.264 430 Q C 0.668 176.691 176.000 0.037 0.000 1.085 430 Q CA 0.800 56.632 55.803 0.049 0.000 1.006 430 Q CB -2.012 26.744 28.738 0.030 0.000 1.437 430 Q HN 0.801 nan 8.270 nan 0.000 0.514 431 L N -0.544 120.690 121.223 0.019 0.000 2.079 431 L HA -0.141 4.201 4.340 0.003 0.000 0.210 431 L C 1.848 178.733 176.870 0.025 0.000 1.081 431 L CA 2.309 57.128 54.840 -0.035 0.000 0.752 431 L CB -0.551 41.443 42.059 -0.108 0.000 0.896 431 L HN 0.374 nan 8.230 nan 0.000 0.433 432 F N 0.510 120.425 119.950 -0.059 0.000 2.065 432 F HA -0.280 4.249 4.527 0.002 0.000 0.298 432 F C 2.337 178.133 175.800 -0.008 0.000 1.112 432 F CA 1.756 59.741 58.000 -0.026 0.000 1.212 432 F CB -1.027 37.975 39.000 0.003 0.000 0.975 432 F HN 0.163 nan 8.300 nan 0.000 0.476 433 A N 0.298 123.072 122.820 -0.076 0.000 1.908 433 A HA -0.225 4.097 4.320 0.003 0.000 0.218 433 A C 2.269 179.772 177.584 -0.134 0.000 1.181 433 A CA 1.998 53.932 52.037 -0.172 0.000 0.627 433 A CB -0.726 18.250 19.000 -0.041 0.000 0.818 433 A HN 0.511 nan 8.150 nan 0.000 0.445 434 K N -0.915 119.434 120.400 -0.084 0.000 2.097 434 K HA -0.080 4.242 4.320 0.003 0.000 0.205 434 K C 1.881 178.433 176.600 -0.081 0.000 1.050 434 K CA 1.210 57.453 56.287 -0.073 0.000 0.938 434 K CB -0.347 32.107 32.500 -0.077 0.000 0.718 434 K HN 0.392 nan 8.250 nan 0.000 0.442 435 L N 1.639 122.785 121.223 -0.128 0.000 2.027 435 L HA -0.108 4.234 4.340 0.003 0.000 0.206 435 L C 1.871 178.725 176.870 -0.027 0.000 1.074 435 L CA 1.492 56.240 54.840 -0.154 0.000 0.745 435 L CB -0.473 41.438 42.059 -0.247 0.000 0.898 435 L HN 0.119 nan 8.230 nan 0.000 0.433 436 L N -0.903 120.267 121.223 -0.089 0.000 2.079 436 L HA -0.259 4.083 4.340 0.003 0.000 0.210 436 L C 2.622 179.510 176.870 0.031 0.000 1.081 436 L CA 1.449 56.267 54.840 -0.036 0.000 0.752 436 L CB -0.634 41.282 42.059 -0.239 0.000 0.896 436 L HN 0.437 nan 8.230 nan 0.000 0.433 437 Q N -0.189 119.613 119.800 0.004 0.000 2.224 437 Q HA -0.209 4.133 4.340 0.003 0.000 0.203 437 Q C 1.990 178.050 176.000 0.100 0.000 0.970 437 Q CA 1.035 56.859 55.803 0.035 0.000 0.865 437 Q CB 0.002 28.749 28.738 0.015 0.000 0.922 437 Q HN 0.216 nan 8.270 nan 0.000 0.445 438 K N 0.279 120.772 120.400 0.156 0.000 2.442 438 K HA -0.099 4.223 4.320 0.003 0.000 0.198 438 K C 1.554 178.320 176.600 0.277 0.000 1.044 438 K CA 0.727 57.184 56.287 0.284 0.000 0.948 438 K CB -0.043 32.713 32.500 0.426 0.000 0.762 438 K HN 0.091 nan 8.250 nan 0.000 0.472 439 M N -0.182 119.549 119.600 0.219 0.000 2.279 439 M HA -0.141 4.341 4.480 0.003 0.000 0.264 439 M C 1.568 177.912 176.300 0.073 0.000 1.062 439 M CA 1.568 56.962 55.300 0.157 0.000 1.099 439 M CB -0.335 32.338 32.600 0.121 0.000 1.394 439 M HN 0.084 nan 8.290 nan 0.000 0.426 440 T N 0.184 114.781 114.554 0.072 0.000 2.643 440 T HA -0.150 4.202 4.350 0.003 0.000 0.264 440 T C 1.196 175.904 174.700 0.015 0.000 1.045 440 T CA 1.896 64.018 62.100 0.037 0.000 1.155 440 T CB -0.563 68.330 68.868 0.042 0.000 0.863 440 T HN 0.408 nan 8.240 nan 0.000 0.420 441 D N 1.148 121.583 120.400 0.060 0.000 2.133 441 D HA -0.083 4.559 4.640 0.003 0.000 0.195 441 D C 2.025 178.197 176.300 -0.214 0.000 0.997 441 D CA 0.799 54.816 54.000 0.028 0.000 0.840 441 D CB -0.403 40.563 40.800 0.277 0.000 0.947 441 D HN 0.259 nan 8.370 nan 0.000 0.452 442 L N -0.106 120.964 121.223 -0.255 0.000 1.994 442 L HA -0.151 4.191 4.340 0.003 0.000 0.208 442 L C 2.509 179.237 176.870 -0.235 0.000 1.071 442 L CA 1.153 55.752 54.840 -0.400 0.000 0.745 442 L CB -0.209 41.712 42.059 -0.230 0.000 0.892 442 L HN -0.075 nan 8.230 nan 0.000 0.431 443 R N -0.368 120.065 120.500 -0.112 0.000 2.103 443 R HA -0.236 4.106 4.340 0.003 0.000 0.242 443 R C 2.244 178.496 176.300 -0.080 0.000 1.142 443 R CA 1.379 57.441 56.100 -0.064 0.000 0.960 443 R CB -0.401 29.883 30.300 -0.028 0.000 0.858 443 R HN 0.234 nan 8.270 nan 0.000 0.439 444 Q N 0.265 120.008 119.800 -0.094 0.000 2.084 444 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 444 Q C 1.752 177.676 176.000 -0.126 0.000 0.978 444 Q CA 1.492 57.245 55.803 -0.084 0.000 0.844 444 Q CB -0.119 28.581 28.738 -0.064 0.000 0.898 444 Q HN 0.242 nan 8.270 nan 0.000 0.426 445 I N -0.289 120.142 120.570 -0.231 0.000 2.179 445 I HA -0.225 3.948 4.170 0.003 0.000 0.242 445 I C 2.181 178.136 176.117 -0.271 0.000 1.088 445 I CA 0.927 62.016 61.300 -0.352 0.000 1.357 445 I CB -1.214 36.371 38.000 -0.691 0.000 1.051 445 I HN 0.097 nan 8.210 nan 0.000 0.409 446 V N 0.704 120.503 119.914 -0.191 0.000 2.295 446 V HA -0.279 3.843 4.120 0.003 0.000 0.246 446 V C 2.570 178.681 176.094 0.028 0.000 1.049 446 V CA 2.311 64.603 62.300 -0.013 0.000 1.024 446 V CB -1.232 30.608 31.823 0.027 0.000 0.648 446 V HN 0.427 nan 8.190 nan 0.000 0.447 447 T N -0.347 114.199 114.554 -0.013 0.000 2.652 447 T HA -0.278 4.074 4.350 0.003 0.000 0.267 447 T C 1.902 176.603 174.700 0.001 0.000 1.039 447 T CA 1.971 64.068 62.100 -0.006 0.000 1.153 447 T CB -0.303 68.554 68.868 -0.018 0.000 0.863 447 T HN 0.679 nan 8.240 nan 0.000 0.428 448 E N 0.074 120.269 120.200 -0.009 0.000 2.160 448 E HA -0.253 4.099 4.350 0.003 0.000 0.195 448 E C 2.105 178.731 176.600 0.043 0.000 0.991 448 E CA 1.030 57.425 56.400 -0.008 0.000 0.810 448 E CB -0.168 29.515 29.700 -0.028 0.000 0.742 448 E HN 0.670 nan 8.360 nan 0.000 0.466 449 H N 0.384 119.455 119.070 0.001 0.000 2.326 449 H HA -0.113 4.445 4.556 0.003 0.000 0.301 449 H C 2.267 177.683 175.328 0.146 0.000 1.081 449 H CA 2.019 58.147 56.048 0.133 0.000 1.334 449 H CB 0.112 29.988 29.762 0.190 0.000 1.385 449 H HN 0.256 nan 8.280 nan 0.000 0.504 450 V N -0.091 119.823 119.914 0.000 0.000 2.490 450 V HA -0.209 3.913 4.120 0.003 0.000 0.250 450 V C 2.426 178.480 176.094 -0.066 0.000 1.061 450 V CA 2.109 64.365 62.300 -0.074 0.000 1.064 450 V CB -0.815 30.980 31.823 -0.046 0.000 0.670 450 V HN 0.420 nan 8.190 nan 0.000 0.461 451 Q N -0.553 119.214 119.800 -0.054 0.000 2.061 451 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 451 Q C 2.359 178.294 176.000 -0.108 0.000 0.984 451 Q CA 2.198 57.959 55.803 -0.069 0.000 0.846 451 Q CB -0.204 28.493 28.738 -0.068 0.000 0.902 451 Q HN 0.606 nan 8.270 nan 0.000 0.421 452 L N 1.078 122.214 121.223 -0.146 0.000 2.012 452 L HA -0.175 4.167 4.340 0.003 0.000 0.210 452 L C 2.435 179.226 176.870 -0.133 0.000 1.073 452 L CA 1.511 56.193 54.840 -0.264 0.000 0.748 452 L CB -1.181 40.575 42.059 -0.505 0.000 0.891 452 L HN 0.388 nan 8.230 nan 0.000 0.431 453 L N -0.718 120.499 121.223 -0.010 0.000 2.263 453 L HA -0.260 4.082 4.340 0.003 0.000 0.216 453 L C 2.653 179.530 176.870 0.011 0.000 1.111 453 L CA 0.814 55.691 54.840 0.061 0.000 0.773 453 L CB -0.450 41.622 42.059 0.022 0.000 0.906 453 L HN 0.384 nan 8.230 nan 0.000 0.439 454 Q N -0.499 119.278 119.800 -0.038 0.000 2.062 454 Q HA -0.062 4.280 4.340 0.003 0.000 0.196 454 Q C 2.502 178.463 176.000 -0.065 0.000 0.967 454 Q CA 1.111 56.891 55.803 -0.038 0.000 0.832 454 Q CB -0.672 28.039 28.738 -0.044 0.000 0.899 454 Q HN 0.352 nan 8.270 nan 0.000 0.442 455 V N 1.822 121.666 119.914 -0.116 0.000 2.546 455 V HA -0.225 3.897 4.120 0.003 0.000 0.254 455 V C 2.186 178.182 176.094 -0.162 0.000 1.076 455 V CA 1.159 63.367 62.300 -0.153 0.000 1.087 455 V CB -0.585 31.103 31.823 -0.225 0.000 0.674 455 V HN 0.259 nan 8.190 nan 0.000 0.470 456 I N -0.065 120.413 120.570 -0.153 0.000 2.353 456 I HA -0.111 4.061 4.170 0.003 0.000 0.248 456 I C 2.151 178.252 176.117 -0.026 0.000 1.119 456 I CA 1.230 62.449 61.300 -0.135 0.000 1.417 456 I CB -0.981 36.946 38.000 -0.122 0.000 1.078 456 I HN 0.274 nan 8.210 nan 0.000 0.421 457 K N 1.519 121.918 120.400 -0.002 0.000 2.643 457 K HA -0.070 4.252 4.320 0.003 0.000 0.193 457 K C 0.244 176.846 176.600 0.005 0.000 1.027 457 K CA 0.661 56.963 56.287 0.025 0.000 1.033 457 K CB -0.114 32.401 32.500 0.025 0.000 0.827 457 K HN 0.214 nan 8.250 nan 0.000 0.500 458 K N -0.582 119.805 120.400 -0.021 0.000 3.209 458 K HA 0.110 4.432 4.320 0.003 0.000 0.202 458 K C -0.796 175.784 176.600 -0.034 0.000 1.109 458 K CA -0.295 55.976 56.287 -0.026 0.000 0.968 458 K CB 1.494 33.968 32.500 -0.043 0.000 0.732 458 K HN -0.026 nan 8.250 nan 0.000 0.450 468 L N 0.267 121.461 121.223 -0.049 0.000 2.249 468 L HA 0.160 4.502 4.340 0.003 0.000 0.207 468 L C 1.673 178.482 176.870 -0.103 0.000 1.090 468 L CA 1.113 55.918 54.840 -0.059 0.000 0.802 468 L CB -0.388 41.641 42.059 -0.049 0.000 0.947 468 L HN 0.125 nan 8.230 nan 0.000 0.453 469 L N -0.122 121.018 121.223 -0.137 0.000 2.131 469 L HA -0.146 4.196 4.340 0.003 0.000 0.206 469 L C 2.201 178.863 176.870 -0.346 0.000 1.087 469 L CA 1.318 55.997 54.840 -0.268 0.000 0.767 469 L CB -0.523 41.390 42.059 -0.244 0.000 0.917 469 L HN 0.418 nan 8.230 nan 0.000 0.441 470 Q N -0.534 119.168 119.800 -0.164 0.000 2.437 470 Q HA -0.239 4.103 4.340 0.003 0.000 0.210 470 Q C 1.709 177.690 176.000 -0.032 0.000 0.972 470 Q CA 1.210 56.975 55.803 -0.064 0.000 0.903 470 Q CB 0.320 29.060 28.738 0.005 0.000 0.967 470 Q HN 0.393 nan 8.270 nan 0.000 0.486 471 E N 0.077 120.237 120.200 -0.067 0.000 2.140 471 E HA -0.027 4.325 4.350 0.003 0.000 0.191 471 E C 1.442 178.021 176.600 -0.036 0.000 0.973 471 E CA 0.664 57.044 56.400 -0.033 0.000 0.829 471 E CB 0.040 29.719 29.700 -0.036 0.000 0.781 471 E HN 0.440 nan 8.360 nan 0.000 0.466 472 I N 0.020 120.523 120.570 -0.112 0.000 2.614 472 I HA -0.154 4.018 4.170 0.003 0.000 0.258 472 I C 0.677 176.848 176.117 0.089 0.000 1.189 472 I CA 0.644 61.890 61.300 -0.089 0.000 1.462 472 I CB -0.193 37.678 38.000 -0.215 0.000 1.092 472 I HN 0.057 nan 8.210 nan 0.000 0.442 473 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 473 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 473 Y CA 0.000 58.082 58.100 -0.029 0.000 1.940 473 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758