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 1pxv_1_B DATA FIRST_RESID 211 DATA SEQUENCE GHHHHHHEFD QVQYENTLKN FKIREQQFDN SWAAGFSMAA LLNATKNTDT DATA SEQUENCE YNAHDIMRTL YPEVSEQDLP NCATFPNQMI EYGKSQGRDI HYQEGVPSYN DATA SEQUENCE QVDQLTKDNV GIMILAQSVS QNPNDPHLGH ALAVVGNAKI NDQEKLIYWN DATA SEQUENCE PWDTELSIQD ADSSLLHLSF NRDYNWYGSM IGY 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 211 G HA2 0.000 nan 3.960 nan 0.000 0.244 211 G HA3 0.000 3.749 3.960 -0.352 0.000 0.244 211 G C 0.000 174.606 174.900 -0.490 0.000 0.946 211 G CA 0.000 44.893 45.100 -0.345 0.000 0.502 212 H N 1.233 120.148 119.070 -0.257 0.000 2.502 212 H HA 0.661 5.005 4.556 -0.353 0.000 0.338 212 H C -0.527 174.509 175.328 -0.487 0.000 1.155 212 H CA -0.080 55.803 56.048 -0.276 0.000 1.237 212 H CB 1.929 31.546 29.762 -0.242 0.000 1.534 212 H HN 0.517 nan 8.280 nan 0.000 0.523 213 H N 0.502 119.523 119.070 -0.080 0.000 3.085 213 H HA 0.119 4.466 4.556 -0.349 0.000 0.356 213 H C -0.236 174.790 175.328 -0.503 0.000 1.178 213 H CA -0.588 55.320 56.048 -0.233 0.000 1.214 213 H CB 1.221 30.839 29.762 -0.240 0.000 1.881 213 H HN 0.653 nan 8.280 nan 0.000 0.538 214 H N 2.456 121.387 119.070 -0.231 0.000 2.732 214 H HA 0.172 4.515 4.556 -0.356 0.000 0.351 214 H C 0.128 175.078 175.328 -0.630 0.000 1.090 214 H CA 0.457 56.316 56.048 -0.316 0.000 1.431 214 H CB 1.011 30.662 29.762 -0.186 0.000 1.447 214 H HN 0.463 nan 8.280 nan 0.000 0.582 215 H N 1.115 120.092 119.070 -0.154 0.000 2.747 215 H HA 0.197 4.542 4.556 -0.351 0.000 0.371 215 H C 0.342 175.331 175.328 -0.566 0.000 1.161 215 H CA -0.710 55.133 56.048 -0.341 0.000 1.167 215 H CB 1.355 30.982 29.762 -0.225 0.000 1.732 215 H HN 0.630 nan 8.280 nan 0.000 0.544 216 H N 0.730 119.721 119.070 -0.131 0.000 2.690 216 H HA 0.068 4.414 4.556 -0.350 0.000 0.365 216 H C -0.044 175.095 175.328 -0.314 0.000 1.142 216 H CA 0.489 56.420 56.048 -0.196 0.000 1.417 216 H CB 0.849 30.548 29.762 -0.105 0.000 1.446 216 H HN 0.666 nan 8.280 nan 0.000 0.599 217 H N 0.972 120.116 119.070 0.123 0.000 2.471 217 H HA 0.081 4.425 4.556 -0.353 0.000 0.234 217 H C 0.622 175.939 175.328 -0.019 0.000 1.388 217 H CA -0.207 55.879 56.048 0.062 0.000 1.198 217 H CB 0.590 30.394 29.762 0.069 0.000 1.714 217 H HN 0.629 nan 8.280 nan 0.000 0.536 218 E N 0.456 120.610 120.200 -0.077 0.000 2.013 218 E HA -0.176 3.963 4.350 -0.352 0.000 0.202 218 E C 0.439 176.887 176.600 -0.254 0.000 1.018 218 E CA 1.459 57.639 56.400 -0.366 0.000 0.834 218 E CB -0.066 29.044 29.700 -0.982 0.000 0.770 218 E HN 0.483 nan 8.360 nan 0.000 0.459 219 F N 1.442 121.445 119.950 0.088 0.000 2.795 219 F HA 0.072 4.388 4.527 -0.352 0.000 0.303 219 F C 0.177 176.014 175.800 0.062 0.000 1.186 219 F CA 0.044 58.082 58.000 0.064 0.000 1.415 219 F CB -0.476 38.553 39.000 0.049 0.000 1.106 219 F HN -0.202 nan 8.300 nan 0.000 0.558 220 D N 1.025 121.526 120.400 0.169 0.000 2.414 220 D HA 0.044 4.473 4.640 -0.352 0.000 0.242 220 D C 0.164 176.524 176.300 0.100 0.000 1.129 220 D CA 0.318 54.386 54.000 0.114 0.000 0.885 220 D CB 0.596 41.440 40.800 0.073 0.000 1.198 220 D HN 0.306 nan 8.370 nan 0.000 0.437 221 Q N 0.931 120.783 119.800 0.087 0.000 2.462 221 Q HA 0.321 4.450 4.340 -0.352 0.000 0.247 221 Q C -0.803 175.239 176.000 0.070 0.000 1.044 221 Q CA -0.586 55.264 55.803 0.078 0.000 0.803 221 Q CB 1.589 30.373 28.738 0.076 0.000 1.190 221 Q HN 0.183 nan 8.270 nan 0.000 0.507 222 V N 4.824 124.777 119.914 0.065 0.000 2.326 222 V HA -0.062 3.846 4.120 -0.352 0.000 0.249 222 V C 1.331 177.472 176.094 0.079 0.000 1.114 222 V CA 0.239 62.578 62.300 0.066 0.000 1.028 222 V CB 0.284 32.135 31.823 0.047 0.000 1.170 222 V HN 0.767 nan 8.190 nan 0.000 0.494 223 Q N 3.717 123.579 119.800 0.104 0.000 2.389 223 Q HA 0.005 4.133 4.340 -0.352 0.000 0.204 223 Q C 0.129 176.253 176.000 0.207 0.000 0.944 223 Q CA 0.761 56.639 55.803 0.125 0.000 0.908 223 Q CB 0.472 29.273 28.738 0.105 0.000 1.002 223 Q HN 0.656 nan 8.270 nan 0.000 0.493 224 Y N 0.040 120.377 120.300 0.062 0.000 2.480 224 Y HA 0.451 4.790 4.550 -0.351 0.000 0.329 224 Y C -1.959 173.986 175.900 0.075 0.000 1.127 224 Y CA -1.122 57.020 58.100 0.070 0.000 1.037 224 Y CB 1.995 40.512 38.460 0.096 0.000 1.320 224 Y HN 0.075 nan 8.280 nan 0.000 0.446 225 E N 4.285 124.153 120.200 -0.553 0.000 2.275 225 E HA 0.427 4.566 4.350 -0.352 0.000 0.270 225 E C -2.092 174.131 176.600 -0.627 0.000 0.882 225 E CA -0.770 55.367 56.400 -0.438 0.000 0.758 225 E CB 1.388 30.980 29.700 -0.180 0.000 1.195 225 E HN 0.581 nan 8.360 nan 0.000 0.419 226 N N 2.791 121.219 118.700 -0.454 0.000 2.607 226 N HA 0.271 4.800 4.740 -0.352 0.000 0.271 226 N C -1.895 173.520 175.510 -0.158 0.000 1.142 226 N CA -0.264 52.593 53.050 -0.322 0.000 0.810 226 N CB 1.478 39.799 38.487 -0.277 0.000 1.306 226 N HN 0.478 nan 8.380 nan 0.000 0.536 227 T N -0.020 114.466 114.554 -0.114 0.000 2.924 227 T HA 0.464 4.603 4.350 -0.352 0.000 0.291 227 T C 0.180 174.859 174.700 -0.036 0.000 1.045 227 T CA -0.910 61.141 62.100 -0.081 0.000 1.015 227 T CB 0.958 69.777 68.868 -0.080 0.000 1.103 227 T HN 0.272 nan 8.240 nan 0.000 0.496 228 L N 2.067 123.277 121.223 -0.021 0.000 2.584 228 L HA 0.148 4.277 4.340 -0.352 0.000 0.272 228 L C 1.025 177.943 176.870 0.080 0.000 1.195 228 L CA -0.246 54.620 54.840 0.044 0.000 0.920 228 L CB 0.469 42.586 42.059 0.097 0.000 1.173 228 L HN 0.769 nan 8.230 nan 0.000 0.489 229 K N 5.436 125.869 120.400 0.056 0.000 2.489 229 K HA -0.087 4.022 4.320 -0.352 0.000 0.278 229 K C 0.620 177.263 176.600 0.072 0.000 1.000 229 K CA 0.149 56.467 56.287 0.051 0.000 1.012 229 K CB 0.267 32.787 32.500 0.034 0.000 0.903 229 K HN 0.732 nan 8.250 nan 0.000 0.485 230 N N 1.264 119.998 118.700 0.057 0.000 2.936 230 N HA -0.274 4.255 4.740 -0.352 0.000 0.236 230 N C -0.416 175.108 175.510 0.023 0.000 0.930 230 N CA 1.012 54.082 53.050 0.032 0.000 0.966 230 N CB -1.650 36.848 38.487 0.018 0.000 1.090 230 N HN 0.509 nan 8.380 nan 0.000 0.592 231 F N 2.399 122.323 119.950 -0.044 0.000 2.543 231 F HA 0.268 4.582 4.527 -0.354 0.000 0.375 231 F C 0.704 176.439 175.800 -0.107 0.000 1.075 231 F CA 0.506 58.463 58.000 -0.072 0.000 1.225 231 F CB 0.479 39.440 39.000 -0.067 0.000 1.099 231 F HN -0.052 nan 8.300 nan 0.000 0.561 232 K N 7.389 127.375 120.400 -0.690 0.000 2.535 232 K HA 0.410 4.519 4.320 -0.352 0.000 0.251 232 K C -1.206 174.973 176.600 -0.701 0.000 0.942 232 K CA -0.717 55.305 56.287 -0.442 0.000 0.798 232 K CB 1.211 33.560 32.500 -0.251 0.000 1.267 232 K HN 0.645 nan 8.250 nan 0.000 0.434 233 I N 4.951 125.207 120.570 -0.523 0.000 2.587 233 I HA 0.064 4.023 4.170 -0.352 0.000 0.284 233 I C 1.162 177.075 176.117 -0.341 0.000 1.134 233 I CA 0.321 61.244 61.300 -0.630 0.000 1.410 233 I CB 0.538 38.217 38.000 -0.535 0.000 1.392 233 I HN 0.594 nan 8.210 nan 0.000 0.545 234 R N 4.799 125.132 120.500 -0.279 0.000 2.469 234 R HA 0.180 4.309 4.340 -0.352 0.000 0.250 234 R C -0.364 175.963 176.300 0.045 0.000 0.909 234 R CA 0.041 56.084 56.100 -0.095 0.000 1.050 234 R CB 0.697 30.941 30.300 -0.093 0.000 1.256 234 R HN 0.747 nan 8.270 nan 0.000 0.550 235 E N 0.283 120.565 120.200 0.138 0.000 2.390 235 E HA 0.235 4.374 4.350 -0.352 0.000 0.280 235 E C -1.573 175.275 176.600 0.414 0.000 0.992 235 E CA -0.930 55.668 56.400 0.329 0.000 0.790 235 E CB 1.672 31.648 29.700 0.459 0.000 1.248 235 E HN -0.147 nan 8.360 nan 0.000 0.447 236 Q N 1.364 121.329 119.800 0.274 0.000 2.365 236 Q HA 0.215 4.343 4.340 -0.352 0.000 0.269 236 Q C -1.253 174.395 176.000 -0.587 0.000 1.061 236 Q CA -0.780 54.953 55.803 -0.116 0.000 0.816 236 Q CB 2.311 30.962 28.738 -0.145 0.000 1.325 236 Q HN 0.589 nan 8.270 nan 0.000 0.446 237 Q N 3.267 122.408 119.800 -1.099 0.000 2.295 237 Q HA 0.208 4.337 4.340 -0.352 0.000 0.259 237 Q C -1.107 174.420 176.000 -0.788 0.000 0.976 237 Q CA 0.044 55.216 55.803 -1.052 0.000 0.923 237 Q CB 0.497 28.704 28.738 -0.885 0.000 1.185 237 Q HN 0.633 nan 8.270 nan 0.000 0.410 238 F N 0.832 120.657 119.950 -0.208 0.000 2.283 238 F HA 0.119 4.610 4.527 -0.061 0.000 0.190 238 F C 0.871 176.511 175.800 -0.267 0.000 1.255 238 F CA -0.327 57.544 58.000 -0.215 0.000 1.215 238 F CB -0.013 38.896 39.000 -0.151 0.000 1.703 238 F HN 0.553 nan 8.300 nan 0.000 0.386 239 D N 0.817 121.198 120.400 -0.030 0.000 2.896 239 D HA 0.203 4.632 4.640 -0.352 0.000 0.240 239 D C -1.206 174.937 176.300 -0.260 0.000 1.193 239 D CA -0.073 53.835 54.000 -0.152 0.000 0.983 239 D CB -1.126 39.598 40.800 -0.126 0.000 1.074 239 D HN 0.555 nan 8.370 nan 0.000 0.496 240 N N -2.319 116.191 118.700 -0.315 0.000 2.934 240 N HA 0.316 4.845 4.740 -0.352 0.000 0.253 240 N C -0.891 174.473 175.510 -0.242 0.000 1.466 240 N CA -0.975 51.776 53.050 -0.498 0.000 0.858 240 N CB 0.913 38.629 38.487 -1.285 0.000 1.459 240 N HN -0.175 nan 8.380 nan 0.000 0.532 241 S N -0.670 114.950 115.700 -0.132 0.000 2.562 241 S HA 0.158 4.416 4.470 -0.352 0.000 0.246 241 S C -0.547 174.272 174.600 0.364 0.000 1.056 241 S CA -0.570 57.706 58.200 0.127 0.000 1.042 241 S CB -0.506 62.769 63.200 0.125 0.000 0.822 241 S HN 0.511 nan 8.310 nan 0.000 0.465 242 W N 1.325 122.753 121.300 0.212 0.000 3.405 242 W HA 0.436 4.905 4.660 -0.319 0.000 0.300 242 W C 1.769 178.470 176.519 0.303 0.000 1.286 242 W CA -1.290 56.187 57.345 0.219 0.000 1.762 242 W CB -1.447 28.130 29.460 0.194 0.000 1.087 242 W HN 0.453 nan 8.180 nan 0.000 0.703 243 A N 1.350 124.444 122.820 0.456 0.000 1.940 243 A HA -0.175 3.934 4.320 -0.352 0.000 0.221 243 A C 2.317 179.971 177.584 0.117 0.000 1.190 243 A CA 2.969 55.163 52.037 0.262 0.000 0.647 243 A CB -0.828 18.241 19.000 0.114 0.000 0.821 243 A HN 0.186 nan 8.150 nan 0.000 0.457 244 A N -0.929 121.939 122.820 0.080 0.000 1.929 244 A HA 0.216 4.324 4.320 -0.352 0.000 0.216 244 A C 2.403 179.973 177.584 -0.022 0.000 1.176 244 A CA 1.735 53.765 52.037 -0.012 0.000 0.628 244 A CB -1.263 17.735 19.000 -0.004 0.000 0.816 244 A HN 0.767 nan 8.150 nan 0.000 0.444 245 G N -0.995 107.810 108.800 0.008 0.000 2.418 245 G HA2 -0.159 3.589 3.960 -0.352 0.000 0.217 245 G HA3 -0.159 3.589 3.960 -0.352 0.000 0.217 245 G C 1.357 176.209 174.900 -0.080 0.000 1.158 245 G CA 1.076 46.105 45.100 -0.119 0.000 0.771 245 G HN 0.413 nan 8.290 nan 0.000 0.545 246 F N 1.706 121.720 119.950 0.106 0.000 2.102 246 F HA -0.075 4.242 4.527 -0.350 0.000 0.298 246 F C 3.171 179.102 175.800 0.220 0.000 1.105 246 F CA 1.661 59.775 58.000 0.190 0.000 1.239 246 F CB -0.404 38.698 39.000 0.169 0.000 0.991 246 F HN 0.080 nan 8.300 nan 0.000 0.474 247 S N 0.006 115.854 115.700 0.247 0.000 2.355 247 S HA -0.201 4.058 4.470 -0.352 0.000 0.222 247 S C 2.066 176.677 174.600 0.018 0.000 1.031 247 S CA 1.407 59.707 58.200 0.166 0.000 0.993 247 S CB -0.404 62.762 63.200 -0.056 0.000 0.859 247 S HN 0.288 nan 8.310 nan 0.000 0.453 248 M N 1.181 120.688 119.600 -0.156 0.000 2.117 248 M HA -0.124 4.145 4.480 -0.352 0.000 0.262 248 M C 2.515 178.716 176.300 -0.165 0.000 1.065 248 M CA 1.501 56.602 55.300 -0.332 0.000 1.114 248 M CB -0.632 31.768 32.600 -0.334 0.000 1.361 248 M HN 0.404 nan 8.290 nan 0.000 0.408 249 A N 0.434 123.219 122.820 -0.059 0.000 1.902 249 A HA -0.058 4.051 4.320 -0.352 0.000 0.217 249 A C 2.376 179.952 177.584 -0.013 0.000 1.181 249 A CA 1.962 54.000 52.037 0.002 0.000 0.623 249 A CB -0.908 18.123 19.000 0.050 0.000 0.818 249 A HN 0.503 nan 8.150 nan 0.000 0.443 250 A N -0.422 122.411 122.820 0.023 0.000 1.930 250 A HA 0.024 4.133 4.320 -0.352 0.000 0.217 250 A C 2.169 179.699 177.584 -0.090 0.000 1.175 250 A CA 1.407 53.355 52.037 -0.149 0.000 0.627 250 A CB -0.538 18.366 19.000 -0.161 0.000 0.815 250 A HN 0.465 nan 8.150 nan 0.000 0.443 251 L N -0.810 120.456 121.223 0.072 0.000 2.027 251 L HA -0.145 3.984 4.340 -0.352 0.000 0.206 251 L C 2.553 179.443 176.870 0.034 0.000 1.074 251 L CA 1.032 55.947 54.840 0.124 0.000 0.745 251 L CB -0.511 41.598 42.059 0.084 0.000 0.898 251 L HN 0.350 nan 8.230 nan 0.000 0.433 252 L N -0.468 120.695 121.223 -0.100 0.000 2.056 252 L HA -0.177 3.951 4.340 -0.352 0.000 0.207 252 L C 2.370 179.181 176.870 -0.098 0.000 1.078 252 L CA 0.835 55.537 54.840 -0.230 0.000 0.749 252 L CB -0.623 40.952 42.059 -0.807 0.000 0.901 252 L HN 0.318 nan 8.230 nan 0.000 0.433 253 N N 0.292 118.975 118.700 -0.028 0.000 2.149 253 N HA -0.182 4.346 4.740 -0.352 0.000 0.188 253 N C 1.797 177.307 175.510 0.000 0.000 1.019 253 N CA 1.620 54.706 53.050 0.060 0.000 0.857 253 N CB -0.239 38.242 38.487 -0.010 0.000 0.997 253 N HN 0.360 nan 8.380 nan 0.000 0.426 254 A N 0.312 123.115 122.820 -0.028 0.000 1.854 254 A HA -0.100 4.008 4.320 -0.352 0.000 0.214 254 A C 2.352 179.970 177.584 0.057 0.000 1.192 254 A CA 2.212 54.263 52.037 0.022 0.000 0.611 254 A CB -1.181 17.901 19.000 0.136 0.000 0.832 254 A HN 0.484 nan 8.150 nan 0.000 0.442 255 T N -2.414 112.179 114.554 0.066 0.000 2.995 255 T HA 0.017 4.156 4.350 -0.352 0.000 0.269 255 T C 1.391 176.122 174.700 0.053 0.000 1.091 255 T CA 1.472 63.609 62.100 0.062 0.000 1.128 255 T CB -0.184 68.725 68.868 0.067 0.000 0.891 255 T HN 0.462 nan 8.240 nan 0.000 0.492 256 K N 1.136 121.574 120.400 0.063 0.000 2.358 256 K HA 0.209 4.318 4.320 -0.352 0.000 0.197 256 K C 0.312 176.953 176.600 0.069 0.000 1.025 256 K CA -0.205 56.130 56.287 0.080 0.000 1.104 256 K CB -0.022 32.563 32.500 0.142 0.000 0.855 256 K HN 0.480 nan 8.250 nan 0.000 0.531 257 N N 1.918 120.649 118.700 0.052 0.000 2.667 257 N HA -0.196 4.333 4.740 -0.352 0.000 0.263 257 N C -1.068 174.463 175.510 0.034 0.000 1.038 257 N CA 0.649 53.719 53.050 0.033 0.000 0.749 257 N CB -0.263 38.240 38.487 0.025 0.000 0.892 257 N HN 0.194 nan 8.380 nan 0.000 0.546 258 T N -0.615 113.969 114.554 0.049 0.000 2.787 258 T HA 0.349 4.488 4.350 -0.352 0.000 0.297 258 T C -0.612 174.110 174.700 0.037 0.000 1.221 258 T CA -0.018 62.109 62.100 0.045 0.000 1.006 258 T CB 1.277 70.189 68.868 0.074 0.000 1.328 258 T HN 0.306 nan 8.240 nan 0.000 0.509 259 D N -0.343 120.065 120.400 0.012 0.000 2.513 259 D HA 0.108 4.537 4.640 -0.352 0.000 0.222 259 D C 1.356 177.652 176.300 -0.006 0.000 1.210 259 D CA 0.274 54.275 54.000 0.002 0.000 0.825 259 D CB -0.333 40.456 40.800 -0.018 0.000 1.037 259 D HN 0.551 nan 8.370 nan 0.000 0.506 260 T N -3.039 111.488 114.554 -0.046 0.000 3.113 260 T HA 0.062 4.200 4.350 -0.352 0.000 0.256 260 T C 0.342 174.900 174.700 -0.236 0.000 1.131 260 T CA 0.166 62.169 62.100 -0.162 0.000 1.074 260 T CB -0.587 68.124 68.868 -0.262 0.000 0.944 260 T HN 0.023 nan 8.240 nan 0.000 0.516 261 Y N 3.171 123.471 120.300 -0.000 0.000 2.310 261 Y HA 0.524 4.862 4.550 -0.354 0.000 0.326 261 Y C 0.499 176.386 175.900 -0.021 0.000 1.151 261 Y CA -1.194 56.911 58.100 0.008 0.000 1.195 261 Y CB 1.019 39.500 38.460 0.035 0.000 1.210 261 Y HN 0.418 nan 8.280 nan 0.000 0.483 262 N N -0.663 118.100 118.700 0.105 0.000 2.484 262 N HA 0.549 5.078 4.740 -0.352 0.000 0.269 262 N C -0.284 175.170 175.510 -0.093 0.000 1.237 262 N CA -0.495 52.565 53.050 0.017 0.000 0.838 262 N CB 1.151 39.654 38.487 0.027 0.000 1.593 262 N HN 0.525 nan 8.380 nan 0.000 0.485 263 A N 0.045 122.716 122.820 -0.248 0.000 1.883 263 A HA -0.265 3.843 4.320 -0.352 0.000 0.217 263 A C 1.866 179.225 177.584 -0.375 0.000 1.186 263 A CA 1.894 53.659 52.037 -0.454 0.000 0.624 263 A CB -1.570 16.692 19.000 -1.230 0.000 0.822 263 A HN 0.909 nan 8.150 nan 0.000 0.444 264 H N -0.702 118.141 119.070 -0.378 0.000 2.319 264 H HA -0.179 4.173 4.556 -0.341 0.000 0.297 264 H C 1.418 176.503 175.328 -0.405 0.000 1.097 264 H CA 1.522 57.282 56.048 -0.480 0.000 1.285 264 H CB 0.063 29.746 29.762 -0.132 0.000 1.368 264 H HN 0.417 nan 8.280 nan 0.000 0.495 265 D N 0.315 120.559 120.400 -0.260 0.000 2.178 265 D HA -0.092 4.337 4.640 -0.352 0.000 0.202 265 D C 2.369 178.524 176.300 -0.241 0.000 0.974 265 D CA 0.703 54.541 54.000 -0.270 0.000 0.841 265 D CB -0.086 40.624 40.800 -0.151 0.000 0.953 265 D HN 0.492 nan 8.370 nan 0.000 0.478 266 I N 0.397 120.803 120.570 -0.274 0.000 2.202 266 I HA -0.235 3.724 4.170 -0.352 0.000 0.242 266 I C 2.146 178.032 176.117 -0.385 0.000 1.091 266 I CA 0.753 61.805 61.300 -0.414 0.000 1.368 266 I CB -0.175 37.493 38.000 -0.553 0.000 1.058 266 I HN -0.012 nan 8.210 nan 0.000 0.410 267 M N 0.252 119.593 119.600 -0.431 0.000 2.159 267 M HA -0.159 4.110 4.480 -0.352 0.000 0.263 267 M C 2.328 178.510 176.300 -0.197 0.000 1.063 267 M CA 1.644 56.718 55.300 -0.376 0.000 1.110 267 M CB -1.373 30.708 32.600 -0.865 0.000 1.374 267 M HN 0.200 nan 8.290 nan 0.000 0.411 268 R N -0.550 119.784 120.500 -0.277 0.000 2.096 268 R HA -0.096 4.033 4.340 -0.352 0.000 0.235 268 R C 2.192 178.430 176.300 -0.104 0.000 1.127 268 R CA 1.782 57.778 56.100 -0.173 0.000 0.968 268 R CB -0.707 29.435 30.300 -0.263 0.000 0.861 268 R HN 0.389 nan 8.270 nan 0.000 0.440 269 T N 1.610 116.091 114.554 -0.122 0.000 2.746 269 T HA -0.084 4.054 4.350 -0.352 0.000 0.267 269 T C 1.830 176.481 174.700 -0.082 0.000 1.039 269 T CA 1.021 63.085 62.100 -0.060 0.000 1.142 269 T CB -0.074 68.803 68.868 0.015 0.000 0.866 269 T HN 0.159 nan 8.240 nan 0.000 0.444 270 L N -1.018 120.118 121.223 -0.145 0.000 2.217 270 L HA 0.032 4.161 4.340 -0.352 0.000 0.211 270 L C 0.510 177.057 176.870 -0.539 0.000 1.107 270 L CA 1.111 55.766 54.840 -0.308 0.000 0.783 270 L CB -0.086 41.775 42.059 -0.331 0.000 0.919 270 L HN 0.314 nan 8.230 nan 0.000 0.442 271 Y N -1.250 119.025 120.300 -0.041 0.000 2.517 271 Y HA 0.229 4.569 4.550 -0.349 0.000 0.330 271 Y C -1.457 174.429 175.900 -0.024 0.000 0.917 271 Y CA -2.097 55.992 58.100 -0.018 0.000 1.131 271 Y CB -0.165 38.296 38.460 0.001 0.000 1.175 271 Y HN -0.045 nan 8.280 nan 0.000 0.620 272 P HA -0.240 nan 4.420 nan 0.000 0.217 272 P C 0.595 177.920 177.300 0.041 0.000 1.151 272 P CA 1.796 64.909 63.100 0.021 0.000 0.849 272 P CB 0.530 32.227 31.700 -0.006 0.000 0.787 273 E N -0.587 119.650 120.200 0.062 0.000 2.285 273 E HA 0.037 4.176 4.350 -0.352 0.000 0.194 273 E C 0.512 177.156 176.600 0.074 0.000 0.997 273 E CA 0.058 56.494 56.400 0.060 0.000 0.845 273 E CB 0.015 29.751 29.700 0.061 0.000 0.782 273 E HN 0.121 nan 8.360 nan 0.000 0.491 274 V N 2.731 122.708 119.914 0.105 0.000 2.583 274 V HA 0.009 3.918 4.120 -0.352 0.000 0.287 274 V C 0.628 176.772 176.094 0.084 0.000 1.051 274 V CA -0.476 61.882 62.300 0.097 0.000 1.010 274 V CB 1.332 33.222 31.823 0.112 0.000 0.988 274 V HN 0.197 nan 8.190 nan 0.000 0.478 275 S N 3.791 119.534 115.700 0.073 0.000 2.584 275 S HA 0.127 4.385 4.470 -0.352 0.000 0.270 275 S C 0.967 175.628 174.600 0.102 0.000 1.346 275 S CA -0.322 57.923 58.200 0.074 0.000 1.018 275 S CB 0.784 64.019 63.200 0.060 0.000 0.899 275 S HN 0.692 nan 8.310 nan 0.000 0.542 276 E N 0.826 121.095 120.200 0.115 0.000 2.153 276 E HA -0.157 3.981 4.350 -0.352 0.000 0.194 276 E C 2.061 178.744 176.600 0.139 0.000 0.988 276 E CA 1.228 57.724 56.400 0.161 0.000 0.811 276 E CB -0.384 29.409 29.700 0.156 0.000 0.746 276 E HN 0.779 nan 8.360 nan 0.000 0.466 277 Q N 0.159 120.014 119.800 0.092 0.000 2.084 277 Q HA -0.156 3.973 4.340 -0.352 0.000 0.202 277 Q C 1.182 177.224 176.000 0.070 0.000 0.978 277 Q CA 1.292 57.135 55.803 0.067 0.000 0.844 277 Q CB 0.114 28.879 28.738 0.045 0.000 0.898 277 Q HN 0.225 nan 8.270 nan 0.000 0.426 278 D N -0.080 120.366 120.400 0.076 0.000 2.333 278 D HA -0.055 4.373 4.640 -0.352 0.000 0.208 278 D C 1.693 178.050 176.300 0.095 0.000 0.984 278 D CA 0.098 54.136 54.000 0.064 0.000 0.873 278 D CB 0.112 40.940 40.800 0.047 0.000 0.935 278 D HN 0.108 nan 8.370 nan 0.000 0.521 279 L N 1.360 122.680 121.223 0.162 0.000 2.079 279 L HA -0.062 4.066 4.340 -0.352 0.000 0.210 279 L C -0.981 176.181 176.870 0.486 0.000 1.081 279 L CA 1.848 56.848 54.840 0.266 0.000 0.752 279 L CB -1.141 41.116 42.059 0.330 0.000 0.896 279 L HN -0.064 nan 8.230 nan 0.000 0.433 280 P HA -0.129 nan 4.420 nan 0.000 0.217 280 P C 0.644 177.954 177.300 0.018 0.000 1.148 280 P CA 1.384 64.504 63.100 0.033 0.000 0.828 280 P CB -0.082 31.535 31.700 -0.139 0.000 0.783 281 N N -1.998 116.743 118.700 0.069 0.000 2.322 281 N HA 0.025 4.553 4.740 -0.352 0.000 0.194 281 N C -0.321 175.218 175.510 0.048 0.000 1.126 281 N CA 0.108 53.179 53.050 0.035 0.000 0.845 281 N CB -0.498 37.995 38.487 0.011 0.000 0.976 281 N HN 0.143 nan 8.380 nan 0.000 0.475 282 C N 1.362 120.699 119.300 0.062 0.000 2.514 282 C HA 0.712 4.961 4.460 -0.352 0.000 0.392 282 C C 1.210 176.262 174.990 0.103 0.000 1.294 282 C CA -0.889 58.042 59.018 -0.146 0.000 1.957 282 C CB -0.169 27.165 27.740 -0.677 0.000 2.541 282 C HN 0.378 nan 8.230 nan 0.000 0.569 283 A N 3.318 126.215 122.820 0.128 0.000 2.468 283 A HA 0.914 5.023 4.320 -0.352 0.000 0.277 283 A C -0.103 177.628 177.584 0.245 0.000 1.203 283 A CA -0.317 51.818 52.037 0.164 0.000 0.932 283 A CB 0.604 19.617 19.000 0.022 0.000 1.438 283 A HN 0.736 nan 8.150 nan 0.000 0.468 284 T N 0.162 114.758 114.554 0.070 0.000 2.885 284 T HA 0.662 4.800 4.350 -0.352 0.000 0.285 284 T C -1.213 173.418 174.700 -0.115 0.000 1.019 284 T CA 0.102 62.286 62.100 0.139 0.000 1.010 284 T CB 0.680 69.612 68.868 0.106 0.000 1.022 284 T HN 0.313 nan 8.240 nan 0.000 0.466 285 F N 1.485 121.506 119.950 0.119 0.000 2.538 285 F HA 0.428 4.745 4.527 -0.351 0.000 0.325 285 F C -1.599 174.241 175.800 0.068 0.000 1.066 285 F CA -2.383 55.670 58.000 0.089 0.000 0.946 285 F CB 1.190 40.238 39.000 0.079 0.000 1.199 285 F HN 0.352 nan 8.300 nan 0.000 0.473 286 P HA -0.191 nan 4.420 nan 0.000 0.216 286 P C 1.099 178.474 177.300 0.125 0.000 1.157 286 P CA 1.646 64.816 63.100 0.116 0.000 0.880 286 P CB 0.229 31.954 31.700 0.041 0.000 0.791 287 N N -0.980 117.793 118.700 0.123 0.000 2.223 287 N HA -0.135 4.394 4.740 -0.352 0.000 0.185 287 N C 1.757 177.326 175.510 0.098 0.000 1.016 287 N CA 1.025 54.128 53.050 0.089 0.000 0.863 287 N CB -0.583 37.938 38.487 0.057 0.000 0.983 287 N HN 0.339 nan 8.380 nan 0.000 0.429 288 Q N -0.097 119.779 119.800 0.127 0.000 2.124 288 Q HA -0.001 4.128 4.340 -0.352 0.000 0.202 288 Q C 1.952 178.053 176.000 0.168 0.000 0.977 288 Q CA 1.070 56.944 55.803 0.119 0.000 0.850 288 Q CB -0.080 28.730 28.738 0.120 0.000 0.901 288 Q HN 0.440 nan 8.270 nan 0.000 0.429 289 M N -0.227 119.481 119.600 0.180 0.000 2.159 289 M HA -0.158 4.110 4.480 -0.352 0.000 0.263 289 M C 1.993 178.452 176.300 0.264 0.000 1.063 289 M CA 1.405 56.851 55.300 0.244 0.000 1.110 289 M CB -0.198 32.539 32.600 0.230 0.000 1.374 289 M HN 0.195 nan 8.290 nan 0.000 0.411 290 I N -0.085 120.577 120.570 0.153 0.000 2.233 290 I HA -0.206 3.753 4.170 -0.352 0.000 0.243 290 I C 2.158 178.295 176.117 0.034 0.000 1.093 290 I CA 1.305 62.640 61.300 0.059 0.000 1.380 290 I CB -0.397 37.623 38.000 0.033 0.000 1.067 290 I HN 0.289 nan 8.210 nan 0.000 0.413 291 E N 0.098 120.334 120.200 0.060 0.000 2.110 291 E HA -0.269 3.870 4.350 -0.352 0.000 0.193 291 E C 2.034 178.664 176.600 0.051 0.000 0.988 291 E CA 1.350 57.772 56.400 0.036 0.000 0.804 291 E CB -0.210 29.513 29.700 0.039 0.000 0.745 291 E HN 0.468 nan 8.360 nan 0.000 0.458 292 Y N 1.079 121.401 120.300 0.036 0.000 2.200 292 Y HA -0.118 4.223 4.550 -0.349 0.000 0.290 292 Y C 2.324 178.267 175.900 0.071 0.000 1.137 292 Y CA 1.764 59.896 58.100 0.053 0.000 1.163 292 Y CB -0.618 37.882 38.460 0.068 0.000 0.988 292 Y HN -0.015 nan 8.280 nan 0.000 0.518 293 G N 0.159 108.979 108.800 0.032 0.000 2.418 293 G HA2 -0.253 3.496 3.960 -0.352 0.000 0.217 293 G HA3 -0.253 3.496 3.960 -0.352 0.000 0.217 293 G C 1.700 176.482 174.900 -0.198 0.000 1.158 293 G CA 0.914 45.963 45.100 -0.085 0.000 0.771 293 G HN 0.369 nan 8.290 nan 0.000 0.545 294 K N 0.895 121.202 120.400 -0.154 0.000 2.103 294 K HA -0.113 3.995 4.320 -0.352 0.000 0.207 294 K C 2.959 179.474 176.600 -0.142 0.000 1.048 294 K CA 1.522 57.727 56.287 -0.136 0.000 0.930 294 K CB -0.199 32.243 32.500 -0.097 0.000 0.716 294 K HN 0.474 nan 8.250 nan 0.000 0.444 295 S N 0.808 116.399 115.700 -0.182 0.000 2.442 295 S HA -0.116 4.143 4.470 -0.352 0.000 0.236 295 S C 1.473 175.957 174.600 -0.192 0.000 1.007 295 S CA 0.854 58.946 58.200 -0.179 0.000 0.965 295 S CB 0.033 63.121 63.200 -0.188 0.000 0.773 295 S HN 0.181 nan 8.310 nan 0.000 0.504 296 Q N 0.594 120.241 119.800 -0.255 0.000 2.201 296 Q HA 0.344 4.473 4.340 -0.352 0.000 0.217 296 Q C 1.109 177.058 176.000 -0.085 0.000 0.860 296 Q CA 0.450 56.165 55.803 -0.146 0.000 0.984 296 Q CB 0.104 28.721 28.738 -0.202 0.000 1.095 296 Q HN 0.753 nan 8.270 nan 0.000 0.477 297 G N 1.789 110.532 108.800 -0.094 0.000 2.160 297 G HA2 -0.240 3.509 3.960 -0.352 0.000 0.251 297 G HA3 -0.240 3.509 3.960 -0.352 0.000 0.251 297 G C -0.064 174.785 174.900 -0.084 0.000 1.008 297 G CA -0.068 44.990 45.100 -0.070 0.000 0.724 297 G HN 0.086 nan 8.290 nan 0.000 0.514 298 R N 0.206 120.631 120.500 -0.126 0.000 2.562 298 R HA 0.460 4.589 4.340 -0.352 0.000 0.298 298 R C -1.081 175.091 176.300 -0.212 0.000 0.961 298 R CA -1.074 54.928 56.100 -0.163 0.000 0.881 298 R CB 1.417 31.593 30.300 -0.208 0.000 1.159 298 R HN 0.228 nan 8.270 nan 0.000 0.450 299 D N 3.245 123.520 120.400 -0.208 0.000 2.411 299 D HA 0.171 4.600 4.640 -0.352 0.000 0.225 299 D C -0.225 175.822 176.300 -0.422 0.000 1.156 299 D CA -0.324 53.510 54.000 -0.278 0.000 0.874 299 D CB 0.429 41.121 40.800 -0.179 0.000 1.034 299 D HN 0.237 nan 8.370 nan 0.000 0.502 300 I N 3.849 124.137 120.570 -0.470 0.000 2.353 300 I HA 0.282 4.241 4.170 -0.352 0.000 0.293 300 I C 0.126 175.957 176.117 -0.477 0.000 0.992 300 I CA -0.506 60.521 61.300 -0.455 0.000 1.268 300 I CB 0.856 38.617 38.000 -0.398 0.000 1.387 300 I HN 0.430 nan 8.210 nan 0.000 0.478 301 H N 4.311 123.365 119.070 -0.026 0.000 2.637 301 H HA 0.332 4.677 4.556 -0.352 0.000 0.363 301 H C -0.855 174.535 175.328 0.103 0.000 1.131 301 H CA -0.607 55.467 56.048 0.044 0.000 1.183 301 H CB 1.990 31.761 29.762 0.015 0.000 1.637 301 H HN 0.455 nan 8.280 nan 0.000 0.531 302 Y N 2.154 122.551 120.300 0.163 0.000 2.425 302 Y HA 0.130 4.468 4.550 -0.353 0.000 0.331 302 Y C -0.196 175.774 175.900 0.116 0.000 1.157 302 Y CA -0.135 58.044 58.100 0.131 0.000 1.372 302 Y CB 0.743 39.276 38.460 0.122 0.000 1.253 302 Y HN 0.602 nan 8.280 nan 0.000 0.536 303 Q N 5.464 124.830 119.800 -0.723 0.000 2.290 303 Q HA 0.265 4.394 4.340 -0.352 0.000 0.269 303 Q C -1.210 174.328 176.000 -0.769 0.000 1.016 303 Q CA -0.671 54.809 55.803 -0.538 0.000 0.754 303 Q CB 1.112 29.712 28.738 -0.231 0.000 1.247 303 Q HN 0.787 nan 8.270 nan 0.000 0.451 304 E N 1.871 121.750 120.200 -0.535 0.000 2.398 304 E HA 0.392 4.531 4.350 -0.352 0.000 0.263 304 E C 0.168 176.674 176.600 -0.157 0.000 1.046 304 E CA 1.287 57.546 56.400 -0.236 0.000 0.908 304 E CB 0.696 30.392 29.700 -0.006 0.000 0.963 304 E HN 0.943 nan 8.360 nan 0.000 0.431 305 G N 0.643 109.392 108.800 -0.084 0.000 2.728 305 G HA2 -0.228 3.521 3.960 -0.352 0.000 0.294 305 G HA3 -0.228 3.521 3.960 -0.352 0.000 0.294 305 G C -0.669 174.018 174.900 -0.356 0.000 1.342 305 G CA -0.569 44.439 45.100 -0.152 0.000 0.866 305 G HN 0.478 nan 8.290 nan 0.000 0.534 306 V N 3.115 122.716 119.914 -0.521 0.000 2.461 306 V HA 0.476 4.385 4.120 -0.352 0.000 0.275 306 V C -0.885 174.874 176.094 -0.558 0.000 1.047 306 V CA -0.524 61.209 62.300 -0.946 0.000 0.955 306 V CB 1.136 32.373 31.823 -0.975 0.000 0.988 306 V HN 0.802 nan 8.190 nan 0.000 0.471 307 P HA 0.127 nan 4.420 nan 0.000 0.269 307 P C -0.050 177.137 177.300 -0.189 0.000 1.209 307 P CA -0.055 62.911 63.100 -0.223 0.000 0.776 307 P CB 0.754 32.395 31.700 -0.100 0.000 0.876 308 S N 1.889 117.528 115.700 -0.102 0.000 2.600 308 S HA 0.013 4.272 4.470 -0.352 0.000 0.265 308 S C 1.218 175.837 174.600 0.031 0.000 1.325 308 S CA -0.397 57.781 58.200 -0.037 0.000 1.002 308 S CB 0.137 63.330 63.200 -0.012 0.000 0.921 308 S HN 0.532 nan 8.310 nan 0.000 0.554 309 Y N 2.451 122.727 120.300 -0.041 0.000 2.114 309 Y HA -0.260 4.079 4.550 -0.353 0.000 0.282 309 Y C 2.036 177.943 175.900 0.012 0.000 1.165 309 Y CA 2.572 60.672 58.100 -0.000 0.000 1.148 309 Y CB -0.559 37.906 38.460 0.007 0.000 0.972 309 Y HN 0.707 nan 8.280 nan 0.000 0.504 310 N N 0.167 118.954 118.700 0.145 0.000 2.244 310 N HA -0.194 4.335 4.740 -0.352 0.000 0.183 310 N C 1.846 177.341 175.510 -0.026 0.000 1.016 310 N CA 1.471 54.547 53.050 0.044 0.000 0.866 310 N CB -0.550 37.983 38.487 0.076 0.000 0.980 310 N HN 0.611 nan 8.380 nan 0.000 0.430 311 Q N 0.670 120.457 119.800 -0.021 0.000 2.079 311 Q HA -0.035 4.093 4.340 -0.352 0.000 0.200 311 Q C 1.690 177.667 176.000 -0.039 0.000 0.974 311 Q CA 0.966 56.752 55.803 -0.028 0.000 0.840 311 Q CB 0.204 28.924 28.738 -0.030 0.000 0.898 311 Q HN 0.074 nan 8.270 nan 0.000 0.430 312 V N 1.170 121.049 119.914 -0.059 0.000 2.427 312 V HA -0.246 3.663 4.120 -0.352 0.000 0.248 312 V C 1.788 177.825 176.094 -0.095 0.000 1.051 312 V CA 2.140 64.405 62.300 -0.058 0.000 1.048 312 V CB -0.652 31.139 31.823 -0.053 0.000 0.666 312 V HN 0.484 nan 8.190 nan 0.000 0.456 313 D N -0.539 119.758 120.400 -0.173 0.000 2.104 313 D HA -0.224 4.205 4.640 -0.352 0.000 0.194 313 D C 2.299 178.572 176.300 -0.045 0.000 0.994 313 D CA 1.569 55.488 54.000 -0.136 0.000 0.830 313 D CB 0.011 40.709 40.800 -0.170 0.000 0.959 313 D HN 0.516 nan 8.370 nan 0.000 0.452 314 Q N -0.485 119.294 119.800 -0.035 0.000 2.083 314 Q HA -0.038 4.091 4.340 -0.352 0.000 0.198 314 Q C 2.493 178.492 176.000 -0.003 0.000 0.969 314 Q CA 0.634 56.431 55.803 -0.010 0.000 0.838 314 Q CB 0.008 28.740 28.738 -0.009 0.000 0.900 314 Q HN 0.378 nan 8.270 nan 0.000 0.436 315 L N 0.116 121.336 121.223 -0.005 0.000 2.046 315 L HA -0.186 3.943 4.340 -0.352 0.000 0.208 315 L C 2.365 179.243 176.870 0.013 0.000 1.077 315 L CA 1.211 56.057 54.840 0.009 0.000 0.747 315 L CB -0.547 41.522 42.059 0.017 0.000 0.896 315 L HN 0.264 nan 8.230 nan 0.000 0.432 316 T N -0.723 113.832 114.554 0.002 0.000 2.777 316 T HA -0.168 3.971 4.350 -0.352 0.000 0.266 316 T C 1.901 176.607 174.700 0.008 0.000 1.040 316 T CA 1.124 63.225 62.100 0.002 0.000 1.141 316 T CB -0.055 68.799 68.868 -0.023 0.000 0.868 316 T HN 0.238 nan 8.240 nan 0.000 0.444 317 K N 0.804 121.210 120.400 0.009 0.000 2.209 317 K HA -0.070 4.039 4.320 -0.352 0.000 0.204 317 K C 1.260 177.871 176.600 0.019 0.000 1.048 317 K CA 1.057 57.355 56.287 0.018 0.000 0.940 317 K CB 0.033 32.550 32.500 0.027 0.000 0.729 317 K HN 0.194 nan 8.250 nan 0.000 0.451 318 D N 0.102 120.513 120.400 0.017 0.000 2.339 318 D HA -0.033 4.395 4.640 -0.352 0.000 0.217 318 D C -0.272 176.042 176.300 0.023 0.000 1.050 318 D CA 0.225 54.236 54.000 0.018 0.000 0.856 318 D CB -0.089 40.721 40.800 0.015 0.000 0.922 318 D HN 0.070 nan 8.370 nan 0.000 0.518 319 N N -0.051 118.666 118.700 0.028 0.000 2.758 319 N HA -0.176 4.352 4.740 -0.352 0.000 0.248 319 N C -1.420 174.117 175.510 0.044 0.000 1.076 319 N CA 0.199 53.272 53.050 0.038 0.000 0.696 319 N CB -1.140 37.368 38.487 0.035 0.000 0.979 319 N HN -0.083 nan 8.380 nan 0.000 0.550 320 V N 0.046 119.988 119.914 0.045 0.000 2.417 320 V HA 0.769 4.678 4.120 -0.352 0.000 0.291 320 V C 1.300 177.443 176.094 0.081 0.000 1.024 320 V CA -0.253 62.079 62.300 0.053 0.000 0.861 320 V CB 1.629 33.475 31.823 0.038 0.000 0.985 320 V HN 0.351 nan 8.190 nan 0.000 0.436 321 G N 4.395 113.270 108.800 0.125 0.000 2.400 321 G HA2 0.707 4.455 3.960 -0.352 0.000 0.301 321 G HA3 0.707 4.455 3.960 -0.352 0.000 0.301 321 G C -0.832 174.200 174.900 0.220 0.000 1.154 321 G CA -0.432 44.776 45.100 0.179 0.000 0.852 321 G HN 0.621 nan 8.290 nan 0.000 0.511 322 I N 1.363 122.040 120.570 0.177 0.000 2.466 322 I HA 0.311 4.269 4.170 -0.352 0.000 0.289 322 I C -0.083 176.100 176.117 0.110 0.000 1.026 322 I CA -0.528 60.876 61.300 0.173 0.000 1.078 322 I CB 2.293 40.376 38.000 0.138 0.000 1.249 322 I HN 0.375 nan 8.210 nan 0.000 0.429 323 M N 7.156 126.828 119.600 0.120 0.000 2.157 323 M HA 0.540 4.809 4.480 -0.352 0.000 0.354 323 M C -0.954 175.280 176.300 -0.109 0.000 1.170 323 M CA -0.393 54.885 55.300 -0.037 0.000 1.060 323 M CB 0.976 33.541 32.600 -0.059 0.000 1.615 323 M HN 0.456 nan 8.290 nan 0.000 0.460 324 I N 6.165 126.528 120.570 -0.346 0.000 2.416 324 I HA 0.163 4.122 4.170 -0.352 0.000 0.288 324 I C -0.690 175.126 176.117 -0.503 0.000 1.051 324 I CA -0.292 60.620 61.300 -0.647 0.000 1.375 324 I CB 0.539 37.781 38.000 -1.263 0.000 1.407 324 I HN 0.621 nan 8.210 nan 0.000 0.516 325 L N 6.972 127.937 121.223 -0.430 0.000 2.265 325 L HA 0.715 4.844 4.340 -0.352 0.000 0.289 325 L C 0.075 176.502 176.870 -0.739 0.000 1.033 325 L CA -0.318 54.222 54.840 -0.499 0.000 0.814 325 L CB 1.247 43.047 42.059 -0.431 0.000 1.203 325 L HN 0.697 nan 8.230 nan 0.000 0.423 326 A N 4.185 126.794 122.820 -0.351 0.000 2.479 326 A HA 0.850 4.958 4.320 -0.352 0.000 0.296 326 A C -1.176 176.644 177.584 0.394 0.000 1.121 326 A CA -0.538 51.489 52.037 -0.016 0.000 0.743 326 A CB 2.232 21.197 19.000 -0.058 0.000 1.323 326 A HN 0.714 nan 8.150 nan 0.000 0.415 327 Q N -0.020 120.065 119.800 0.475 0.000 2.418 327 Q HA 0.646 4.775 4.340 -0.352 0.000 0.282 327 Q C -0.520 175.472 176.000 -0.014 0.000 1.044 327 Q CA -0.475 55.520 55.803 0.321 0.000 0.813 327 Q CB 1.508 30.360 28.738 0.191 0.000 1.428 327 Q HN 1.036 nan 8.270 nan 0.000 0.402 328 S N 0.292 115.734 115.700 -0.430 0.000 2.569 328 S HA 0.241 4.499 4.470 -0.352 0.000 0.274 328 S C 0.303 174.839 174.600 -0.108 0.000 1.353 328 S CA -0.627 57.192 58.200 -0.635 0.000 1.023 328 S CB 0.639 63.502 63.200 -0.561 0.000 0.876 328 S HN 0.475 nan 8.310 nan 0.000 0.540 329 V N 2.452 122.302 119.914 -0.108 0.000 2.408 329 V HA 0.292 4.201 4.120 -0.352 0.000 0.267 329 V C 0.088 176.168 176.094 -0.023 0.000 1.047 329 V CA -0.287 62.016 62.300 0.005 0.000 0.937 329 V CB 0.680 32.505 31.823 0.003 0.000 0.999 329 V HN 0.928 nan 8.190 nan 0.000 0.472 330 S N 4.336 120.025 115.700 -0.018 0.000 2.505 330 S HA 0.183 4.442 4.470 -0.352 0.000 0.280 330 S C 1.036 175.601 174.600 -0.058 0.000 1.197 330 S CA -0.640 57.476 58.200 -0.140 0.000 1.138 330 S CB 1.060 63.983 63.200 -0.462 0.000 1.010 330 S HN 0.899 nan 8.310 nan 0.000 0.480 331 Q N 1.570 121.350 119.800 -0.033 0.000 2.297 331 Q HA 0.032 4.160 4.340 -0.352 0.000 0.204 331 Q C 0.495 176.481 176.000 -0.023 0.000 0.962 331 Q CA 0.730 56.526 55.803 -0.013 0.000 0.879 331 Q CB 0.042 28.780 28.738 -0.001 0.000 0.947 331 Q HN 0.448 nan 8.270 nan 0.000 0.462 332 N N 1.587 120.259 118.700 -0.046 0.000 2.438 332 N HA 0.128 4.656 4.740 -0.352 0.000 0.282 332 N C -1.914 173.558 175.510 -0.063 0.000 1.037 332 N CA -2.016 51.007 53.050 -0.044 0.000 0.942 332 N CB 1.709 40.170 38.487 -0.043 0.000 1.136 332 N HN -0.075 nan 8.380 nan 0.000 0.481 333 P HA -0.004 nan 4.420 nan 0.000 0.230 333 P C 0.129 177.397 177.300 -0.054 0.000 1.158 333 P CA 0.784 63.860 63.100 -0.040 0.000 0.769 333 P CB 0.499 32.189 31.700 -0.016 0.000 0.807 334 N N -0.133 118.534 118.700 -0.055 0.000 2.280 334 N HA -0.011 4.518 4.740 -0.352 0.000 0.192 334 N C 0.139 175.605 175.510 -0.073 0.000 1.109 334 N CA 0.289 53.309 53.050 -0.050 0.000 0.855 334 N CB 0.052 38.518 38.487 -0.034 0.000 0.974 334 N HN 0.152 nan 8.380 nan 0.000 0.482 335 D N 2.209 122.542 120.400 -0.112 0.000 2.347 335 D HA 0.218 4.647 4.640 -0.352 0.000 0.235 335 D C -2.491 173.680 176.300 -0.215 0.000 1.149 335 D CA -2.048 51.870 54.000 -0.137 0.000 0.850 335 D CB 1.162 41.877 40.800 -0.141 0.000 1.061 335 D HN -0.028 nan 8.370 nan 0.000 0.487 336 P HA 0.022 nan 4.420 nan 0.000 0.264 336 P C -0.299 176.910 177.300 -0.151 0.000 1.193 336 P CA 0.132 63.161 63.100 -0.118 0.000 0.763 336 P CB 0.295 31.971 31.700 -0.039 0.000 0.810 337 H N 2.204 121.258 119.070 -0.027 0.000 2.732 337 H HA 0.182 4.526 4.556 -0.353 0.000 0.351 337 H C 0.210 175.529 175.328 -0.014 0.000 1.090 337 H CA 0.152 56.177 56.048 -0.038 0.000 1.431 337 H CB 0.524 30.264 29.762 -0.035 0.000 1.447 337 H HN 0.305 nan 8.280 nan 0.000 0.582 338 L N 2.341 123.623 121.223 0.098 0.000 2.265 338 L HA 0.329 4.458 4.340 -0.352 0.000 0.289 338 L C 1.101 178.115 176.870 0.241 0.000 1.033 338 L CA -0.757 54.161 54.840 0.129 0.000 0.814 338 L CB 1.407 43.533 42.059 0.111 0.000 1.203 338 L HN 0.589 nan 8.230 nan 0.000 0.423 339 G N 0.678 109.617 108.800 0.233 0.000 2.395 339 G HA2 0.445 4.194 3.960 -0.352 0.000 0.283 339 G HA3 0.445 4.194 3.960 -0.352 0.000 0.283 339 G C -1.327 173.767 174.900 0.325 0.000 1.178 339 G CA 0.001 45.261 45.100 0.268 0.000 0.837 339 G HN 0.621 nan 8.290 nan 0.000 0.518 340 H N -0.119 119.022 119.070 0.117 0.000 3.012 340 H HA 0.695 5.040 4.556 -0.352 0.000 0.367 340 H C -0.848 174.366 175.328 -0.189 0.000 1.211 340 H CA -0.056 55.936 56.048 -0.094 0.000 1.139 340 H CB 2.025 31.568 29.762 -0.365 0.000 1.838 340 H HN 0.757 nan 8.280 nan 0.000 0.550 341 A N 3.382 125.786 122.820 -0.693 0.000 2.356 341 A HA 0.713 4.822 4.320 -0.352 0.000 0.310 341 A C -1.700 175.386 177.584 -0.830 0.000 1.075 341 A CA -0.464 51.231 52.037 -0.570 0.000 0.746 341 A CB 0.618 19.444 19.000 -0.289 0.000 1.221 341 A HN 0.400 nan 8.150 nan 0.000 0.443 342 L N 0.598 121.426 121.223 -0.659 0.000 2.341 342 L HA 0.905 5.033 4.340 -0.352 0.000 0.254 342 L C 0.284 176.956 176.870 -0.331 0.000 1.040 342 L CA -0.459 54.036 54.840 -0.576 0.000 0.837 342 L CB 1.816 43.517 42.059 -0.597 0.000 1.425 342 L HN 0.843 nan 8.230 nan 0.000 0.414 343 A N 0.100 122.851 122.820 -0.115 0.000 2.337 343 A HA 0.814 4.923 4.320 -0.352 0.000 0.329 343 A C -0.840 176.723 177.584 -0.035 0.000 1.146 343 A CA -0.656 51.389 52.037 0.012 0.000 0.800 343 A CB 1.257 20.440 19.000 0.306 0.000 1.220 343 A HN 0.385 nan 8.150 nan 0.000 0.472 344 V N 2.703 122.577 119.914 -0.067 0.000 2.546 344 V HA 0.198 4.106 4.120 -0.352 0.000 0.284 344 V C 0.859 176.861 176.094 -0.154 0.000 1.050 344 V CA 0.021 62.291 62.300 -0.051 0.000 0.981 344 V CB 1.353 33.196 31.823 0.033 0.000 0.990 344 V HN 0.732 nan 8.190 nan 0.000 0.474 345 V N 2.891 122.670 119.914 -0.224 0.000 3.307 345 V HA 0.570 4.479 4.120 -0.352 0.000 0.244 345 V C 1.010 176.981 176.094 -0.204 0.000 1.196 345 V CA 1.227 63.271 62.300 -0.426 0.000 1.132 345 V CB 0.183 31.636 31.823 -0.618 0.000 0.875 345 V HN 1.112 nan 8.190 nan 0.000 0.468 346 G N 0.702 109.442 108.800 -0.101 0.000 2.513 346 G HA2 0.201 3.950 3.960 -0.352 0.000 0.182 346 G HA3 0.201 3.950 3.960 -0.352 0.000 0.182 346 G C -1.869 173.012 174.900 -0.033 0.000 1.190 346 G CA 0.090 45.149 45.100 -0.069 0.000 0.987 346 G HN 0.411 nan 8.290 nan 0.000 0.479 347 N N -0.125 118.541 118.700 -0.055 0.000 2.710 347 N HA 0.749 5.278 4.740 -0.352 0.000 0.257 347 N C -0.808 174.735 175.510 0.055 0.000 1.327 347 N CA 0.053 53.099 53.050 -0.006 0.000 0.861 347 N CB 1.785 40.124 38.487 -0.247 0.000 1.532 347 N HN 1.929 nan 8.380 nan 0.000 0.499 348 A N 0.074 123.050 122.820 0.260 0.000 2.606 348 A HA 0.621 4.730 4.320 -0.352 0.000 0.293 348 A C -1.505 176.329 177.584 0.417 0.000 1.082 348 A CA -0.836 51.360 52.037 0.266 0.000 0.685 348 A CB 1.764 20.829 19.000 0.108 0.000 1.284 348 A HN 0.702 nan 8.150 nan 0.000 0.408 349 K N 1.639 122.258 120.400 0.365 0.000 2.339 349 K HA 0.699 4.807 4.320 -0.352 0.000 0.264 349 K C -1.603 175.081 176.600 0.139 0.000 0.986 349 K CA -0.273 56.139 56.287 0.207 0.000 0.866 349 K CB 0.477 33.094 32.500 0.194 0.000 1.103 349 K HN 0.600 nan 8.250 nan 0.000 0.441 350 I N 3.774 124.398 120.570 0.090 0.000 2.498 350 I HA 0.201 4.160 4.170 -0.352 0.000 0.290 350 I C -0.319 175.827 176.117 0.048 0.000 1.032 350 I CA -1.050 60.292 61.300 0.069 0.000 1.073 350 I CB 1.802 39.839 38.000 0.060 0.000 1.251 350 I HN 0.734 nan 8.210 nan 0.000 0.426 351 N N 4.760 123.489 118.700 0.049 0.000 2.727 351 N HA -0.213 4.316 4.740 -0.352 0.000 0.249 351 N C -0.339 175.184 175.510 0.022 0.000 1.048 351 N CA 1.264 54.337 53.050 0.039 0.000 0.714 351 N CB -1.004 37.507 38.487 0.039 0.000 0.959 351 N HN 0.838 nan 8.380 nan 0.000 0.544 352 D N -1.925 118.486 120.400 0.019 0.000 2.983 352 D HA -0.228 4.201 4.640 -0.352 0.000 0.225 352 D C -0.242 176.041 176.300 -0.029 0.000 1.174 352 D CA 1.132 55.129 54.000 -0.005 0.000 0.831 352 D CB -0.902 39.894 40.800 -0.006 0.000 1.104 352 D HN 0.657 nan 8.370 nan 0.000 0.421 353 Q N 0.058 119.845 119.800 -0.023 0.000 2.337 353 Q HA 0.442 4.571 4.340 -0.352 0.000 0.266 353 Q C -0.243 175.713 176.000 -0.073 0.000 1.023 353 Q CA -0.533 55.243 55.803 -0.045 0.000 0.829 353 Q CB 2.068 30.800 28.738 -0.010 0.000 1.306 353 Q HN 0.085 nan 8.270 nan 0.000 0.449 354 E N 2.588 122.679 120.200 -0.181 0.000 2.290 354 E HA 0.154 4.292 4.350 -0.352 0.000 0.277 354 E C -0.631 175.963 176.600 -0.010 0.000 1.035 354 E CA -0.095 56.104 56.400 -0.335 0.000 0.873 354 E CB 0.677 29.885 29.700 -0.820 0.000 1.029 354 E HN 0.118 nan 8.360 nan 0.000 0.419 355 K N 2.849 123.375 120.400 0.209 0.000 2.385 355 K HA 0.512 4.621 4.320 -0.352 0.000 0.248 355 K C -0.545 176.244 176.600 0.314 0.000 0.955 355 K CA -0.758 55.669 56.287 0.233 0.000 0.816 355 K CB 1.734 34.339 32.500 0.173 0.000 1.250 355 K HN 0.391 nan 8.250 nan 0.000 0.434 356 L N 2.461 123.839 121.223 0.259 0.000 2.325 356 L HA 0.564 4.693 4.340 -0.352 0.000 0.278 356 L C -0.005 177.013 176.870 0.247 0.000 1.023 356 L CA -1.004 53.983 54.840 0.245 0.000 0.811 356 L CB 1.108 43.343 42.059 0.295 0.000 1.249 356 L HN 0.393 nan 8.230 nan 0.000 0.431 357 I N 2.642 123.313 120.570 0.167 0.000 2.377 357 I HA 0.390 4.349 4.170 -0.352 0.000 0.293 357 I C -0.756 175.435 176.117 0.123 0.000 0.987 357 I CA -0.583 60.776 61.300 0.099 0.000 1.185 357 I CB 1.298 39.292 38.000 -0.009 0.000 1.341 357 I HN 0.484 nan 8.210 nan 0.000 0.455 358 Y N 3.988 124.248 120.300 -0.066 0.000 2.677 358 Y HA 0.686 5.024 4.550 -0.353 0.000 0.334 358 Y C -1.861 174.025 175.900 -0.024 0.000 1.154 358 Y CA -1.699 56.333 58.100 -0.113 0.000 1.070 358 Y CB 1.133 39.480 38.460 -0.188 0.000 1.294 358 Y HN 0.568 nan 8.280 nan 0.000 0.475 359 W N 3.536 124.760 121.300 -0.127 0.000 2.554 359 W HA 0.504 4.949 4.660 -0.360 0.000 0.324 359 W C -1.616 174.862 176.519 -0.069 0.000 1.018 359 W CA -1.348 55.914 57.345 -0.138 0.000 1.243 359 W CB 1.541 31.004 29.460 0.005 0.000 1.345 359 W HN 0.680 nan 8.180 nan 0.000 0.441 360 N N 7.231 125.558 118.700 -0.621 0.000 2.422 360 N HA 0.294 4.823 4.740 -0.352 0.000 0.264 360 N C -1.770 172.924 175.510 -1.360 0.000 1.063 360 N CA -2.069 50.497 53.050 -0.807 0.000 0.959 360 N CB 2.148 40.339 38.487 -0.493 0.000 1.087 360 N HN 0.161 nan 8.380 nan 0.000 0.483 361 P HA -0.087 nan 4.420 nan 0.000 0.218 361 P C 0.712 177.633 177.300 -0.631 0.000 1.146 361 P CA 1.054 63.300 63.100 -1.422 0.000 0.813 361 P CB 0.029 31.187 31.700 -0.903 0.000 0.778 362 W N -0.119 120.855 121.300 -0.544 0.000 2.387 362 W HA -0.046 4.417 4.660 -0.327 0.000 0.272 362 W C 0.386 176.737 176.519 -0.281 0.000 1.224 362 W CA 0.547 57.656 57.345 -0.394 0.000 1.210 362 W CB -1.286 28.045 29.460 -0.214 0.000 1.125 362 W HN 0.067 nan 8.180 nan 0.000 0.572 363 D N -1.594 118.804 120.400 -0.004 0.000 2.340 363 D HA 0.201 4.629 4.640 -0.352 0.000 0.243 363 D C 1.167 177.633 176.300 0.278 0.000 0.988 363 D CA -0.095 53.969 54.000 0.107 0.000 0.959 363 D CB 1.277 42.123 40.800 0.076 0.000 1.226 363 D HN -0.192 nan 8.370 nan 0.000 0.509 364 T N -3.286 111.394 114.554 0.211 0.000 3.134 364 T HA 0.213 4.352 4.350 -0.352 0.000 0.260 364 T C 0.286 175.083 174.700 0.161 0.000 1.027 364 T CA -0.297 61.925 62.100 0.203 0.000 0.913 364 T CB -0.097 68.849 68.868 0.130 0.000 1.046 364 T HN 0.532 nan 8.240 nan 0.000 0.553 365 E N 0.563 120.878 120.200 0.191 0.000 2.446 365 E HA 0.634 4.773 4.350 -0.352 0.000 0.276 365 E C -1.102 175.587 176.600 0.147 0.000 0.969 365 E CA -1.286 55.190 56.400 0.127 0.000 0.800 365 E CB 1.240 30.998 29.700 0.096 0.000 1.341 365 E HN 0.084 nan 8.360 nan 0.000 0.460 366 L N 0.712 121.970 121.223 0.058 0.000 2.468 366 L HA 0.444 4.573 4.340 -0.352 0.000 0.254 366 L C 0.107 176.885 176.870 -0.152 0.000 1.171 366 L CA -0.488 54.338 54.840 -0.022 0.000 0.809 366 L CB 1.228 43.253 42.059 -0.056 0.000 1.155 366 L HN 0.567 nan 8.230 nan 0.000 0.473 367 S N 0.278 115.748 115.700 -0.382 0.000 2.632 367 S HA 0.716 4.975 4.470 -0.352 0.000 0.289 367 S C -0.737 173.639 174.600 -0.374 0.000 1.115 367 S CA -0.531 57.361 58.200 -0.513 0.000 0.889 367 S CB 2.171 64.713 63.200 -1.097 0.000 1.116 367 S HN 0.308 nan 8.310 nan 0.000 0.486 368 I N 1.938 122.443 120.570 -0.109 0.000 2.509 368 I HA 0.510 4.469 4.170 -0.352 0.000 0.293 368 I C -0.700 175.573 176.117 0.259 0.000 1.020 368 I CA -0.585 60.769 61.300 0.089 0.000 1.088 368 I CB 2.039 40.070 38.000 0.052 0.000 1.267 368 I HN 0.414 nan 8.210 nan 0.000 0.430 369 Q N 4.875 124.874 119.800 0.333 0.000 2.337 369 Q HA 0.316 4.445 4.340 -0.352 0.000 0.270 369 Q C -1.315 174.811 176.000 0.208 0.000 1.043 369 Q CA -0.570 55.420 55.803 0.311 0.000 0.794 369 Q CB 1.615 30.545 28.738 0.320 0.000 1.281 369 Q HN 0.438 nan 8.270 nan 0.000 0.446 370 D N 3.183 123.680 120.400 0.160 0.000 2.458 370 D HA 0.050 4.479 4.640 -0.352 0.000 0.243 370 D C 0.425 176.781 176.300 0.093 0.000 1.146 370 D CA 0.639 54.705 54.000 0.110 0.000 0.877 370 D CB 1.451 42.301 40.800 0.085 0.000 1.176 370 D HN 0.804 nan 8.370 nan 0.000 0.461 371 A N 3.437 126.309 122.820 0.086 0.000 2.024 371 A HA -0.212 3.897 4.320 -0.352 0.000 0.220 371 A C 1.287 178.867 177.584 -0.006 0.000 1.164 371 A CA 1.335 53.413 52.037 0.068 0.000 0.643 371 A CB -0.090 18.983 19.000 0.121 0.000 0.806 371 A HN 0.585 nan 8.150 nan 0.000 0.451 372 D N -1.180 119.217 120.400 -0.005 0.000 2.370 372 D HA 0.211 4.640 4.640 -0.352 0.000 0.230 372 D C 0.146 176.431 176.300 -0.025 0.000 1.143 372 D CA 0.409 54.394 54.000 -0.026 0.000 0.834 372 D CB -0.257 40.531 40.800 -0.020 0.000 0.944 372 D HN 0.098 nan 8.370 nan 0.000 0.504 373 S N -0.598 115.090 115.700 -0.020 0.000 2.571 373 S HA 0.375 4.634 4.470 -0.352 0.000 0.284 373 S C 0.671 175.253 174.600 -0.030 0.000 1.128 373 S CA -0.392 57.804 58.200 -0.006 0.000 0.970 373 S CB 1.468 64.692 63.200 0.041 0.000 1.039 373 S HN 0.123 nan 8.310 nan 0.000 0.485 374 S N 3.925 119.606 115.700 -0.032 0.000 2.562 374 S HA 0.161 4.420 4.470 -0.352 0.000 0.221 374 S C 0.414 175.049 174.600 0.058 0.000 0.975 374 S CA -0.016 58.184 58.200 0.000 0.000 0.918 374 S CB -0.336 62.860 63.200 -0.007 0.000 0.772 374 S HN 0.546 nan 8.310 nan 0.000 0.531 375 L N 2.837 124.060 121.223 0.001 0.000 2.295 375 L HA 0.487 4.615 4.340 -0.352 0.000 0.288 375 L C -0.758 175.979 176.870 -0.221 0.000 1.079 375 L CA -0.432 54.356 54.840 -0.088 0.000 0.830 375 L CB 0.495 42.483 42.059 -0.118 0.000 1.200 375 L HN 0.276 nan 8.230 nan 0.000 0.438 376 L N 5.204 126.336 121.223 -0.152 0.000 2.292 376 L HA 0.350 4.479 4.340 -0.352 0.000 0.284 376 L C -0.195 176.577 176.870 -0.163 0.000 1.065 376 L CA -0.511 54.245 54.840 -0.141 0.000 0.806 376 L CB 0.591 42.556 42.059 -0.156 0.000 1.175 376 L HN 0.462 nan 8.230 nan 0.000 0.431 377 H N 5.246 124.411 119.070 0.159 0.000 2.690 377 H HA 0.394 4.738 4.556 -0.353 0.000 0.280 377 H C -0.191 175.231 175.328 0.157 0.000 1.138 377 H CA -0.317 55.825 56.048 0.156 0.000 1.241 377 H CB 0.775 30.614 29.762 0.129 0.000 1.394 377 H HN 0.412 nan 8.280 nan 0.000 0.489 378 L N 1.448 122.817 121.223 0.243 0.000 2.454 378 L HA 0.208 4.336 4.340 -0.352 0.000 0.256 378 L C 1.110 178.127 176.870 0.245 0.000 1.136 378 L CA -0.821 54.126 54.840 0.178 0.000 0.804 378 L CB 0.766 42.839 42.059 0.025 0.000 1.181 378 L HN 0.510 nan 8.230 nan 0.000 0.469 379 S N -0.458 115.390 115.700 0.247 0.000 2.560 379 S HA 0.047 4.306 4.470 -0.352 0.000 0.276 379 S C 0.207 175.030 174.600 0.371 0.000 1.350 379 S CA -0.299 58.008 58.200 0.179 0.000 1.024 379 S CB -0.127 63.153 63.200 0.132 0.000 0.864 379 S HN 0.535 nan 8.310 nan 0.000 0.536 380 F N -0.961 119.055 119.950 0.110 0.000 3.057 380 F HA -0.222 4.089 4.527 -0.361 0.000 0.287 380 F C 0.836 176.708 175.800 0.120 0.000 0.834 380 F CA 0.737 58.784 58.000 0.078 0.000 1.147 380 F CB -2.770 36.225 39.000 -0.008 0.000 1.245 380 F HN 0.932 nan 8.300 nan 0.000 0.509 381 N N 0.256 119.090 118.700 0.223 0.000 2.727 381 N HA -0.244 4.284 4.740 -0.352 0.000 0.249 381 N C -0.630 175.036 175.510 0.259 0.000 1.048 381 N CA 0.919 54.094 53.050 0.209 0.000 0.714 381 N CB -0.203 38.374 38.487 0.150 0.000 0.959 381 N HN 0.308 nan 8.380 nan 0.000 0.544 382 R N 0.818 121.527 120.500 0.348 0.000 2.346 382 R HA 0.385 4.514 4.340 -0.352 0.000 0.311 382 R C -0.696 175.846 176.300 0.403 0.000 0.983 382 R CA -0.532 55.805 56.100 0.396 0.000 0.880 382 R CB 0.764 31.417 30.300 0.588 0.000 1.100 382 R HN 0.184 nan 8.270 nan 0.000 0.453 383 D N 2.274 122.863 120.400 0.315 0.000 2.233 383 D HA 0.329 4.757 4.640 -0.352 0.000 0.240 383 D C -0.621 175.813 176.300 0.224 0.000 1.074 383 D CA 0.003 54.150 54.000 0.244 0.000 0.838 383 D CB 0.847 41.737 40.800 0.150 0.000 1.124 383 D HN 0.240 nan 8.370 nan 0.000 0.475 384 Y N 0.652 120.953 120.300 0.002 0.000 2.512 384 Y HA 0.277 4.616 4.550 -0.352 0.000 0.348 384 Y C 0.435 176.341 175.900 0.009 0.000 0.990 384 Y CA -0.990 57.122 58.100 0.020 0.000 1.033 384 Y CB 1.698 40.153 38.460 -0.009 0.000 1.259 384 Y HN 0.225 nan 8.280 nan 0.000 0.461 385 N N 1.962 120.779 118.700 0.196 0.000 2.426 385 N HA 0.026 4.554 4.740 -0.352 0.000 0.275 385 N C -1.207 174.461 175.510 0.262 0.000 1.019 385 N CA -0.398 52.762 53.050 0.184 0.000 0.941 385 N CB 0.663 39.241 38.487 0.152 0.000 1.123 385 N HN 0.681 nan 8.380 nan 0.000 0.486 386 W N 7.250 128.537 121.300 -0.021 0.000 2.585 386 W HA 0.093 4.545 4.660 -0.347 0.000 0.337 386 W C -0.205 176.290 176.519 -0.040 0.000 1.226 386 W CA -0.893 56.386 57.345 -0.110 0.000 1.463 386 W CB -0.584 28.774 29.460 -0.169 0.000 1.458 386 W HN 0.590 nan 8.180 nan 0.000 0.458 387 Y N 3.769 124.278 120.300 0.347 0.000 2.509 387 Y HA 0.568 4.907 4.550 -0.353 0.000 0.270 387 Y C 0.842 176.871 175.900 0.215 0.000 1.103 387 Y CA 0.278 58.497 58.100 0.197 0.000 1.278 387 Y CB -0.274 38.267 38.460 0.134 0.000 1.087 387 Y HN 0.262 nan 8.280 nan 0.000 0.542 388 G N -0.593 108.278 108.800 0.118 0.000 2.488 388 G HA2 0.536 4.285 3.960 -0.352 0.000 0.301 388 G HA3 0.536 4.285 3.960 -0.352 0.000 0.301 388 G C -1.723 173.275 174.900 0.164 0.000 1.339 388 G CA -0.634 44.534 45.100 0.113 0.000 0.803 388 G HN 0.141 nan 8.290 nan 0.000 0.482 389 S N -0.288 115.434 115.700 0.037 0.000 2.541 389 S HA 0.649 4.908 4.470 -0.352 0.000 0.271 389 S C -0.798 173.888 174.600 0.142 0.000 1.133 389 S CA -0.801 57.483 58.200 0.140 0.000 0.876 389 S CB 1.814 65.145 63.200 0.219 0.000 1.105 389 S HN 0.549 nan 8.310 nan 0.000 0.470 390 M N 2.754 122.489 119.600 0.226 0.000 2.088 390 M HA 0.489 4.758 4.480 -0.352 0.000 0.346 390 M C -0.942 175.505 176.300 0.243 0.000 1.111 390 M CA -0.211 55.256 55.300 0.278 0.000 1.017 390 M CB 0.150 32.975 32.600 0.374 0.000 1.568 390 M HN 0.582 nan 8.290 nan 0.000 0.445 391 I N 1.480 122.126 120.570 0.125 0.000 2.377 391 I HA 0.633 4.592 4.170 -0.352 0.000 0.293 391 I C 0.923 177.014 176.117 -0.043 0.000 0.987 391 I CA -0.264 61.086 61.300 0.083 0.000 1.185 391 I CB 1.933 39.977 38.000 0.074 0.000 1.341 391 I HN 0.934 nan 8.210 nan 0.000 0.455 392 G N 3.867 112.622 108.800 -0.076 0.000 2.559 392 G HA2 -0.144 3.605 3.960 -0.352 0.000 0.202 392 G HA3 -0.144 3.605 3.960 -0.352 0.000 0.202 392 G C -0.218 174.535 174.900 -0.246 0.000 0.992 392 G CA -0.676 44.320 45.100 -0.172 0.000 0.764 392 G HN 0.458 nan 8.290 nan 0.000 0.525 393 Y N 0.000 120.303 120.300 0.004 0.000 2.660 393 Y HA 0.000 4.341 4.550 -0.349 0.000 0.201 393 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 393 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 393 Y HN 0.000 nan 8.280 nan 0.000 0.758