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 1y4h_1_A DATA FIRST_RESID 221 DATA SEQUENCE QVQYENTLKN FKIREQQFDN SWCAGFSMAA LLNATKNTDT YNAHDIMRTL DATA SEQUENCE YPEVSEQDLP NCATFPNQMI EYGKSQGRDI HYQEGVPSYN QVDQLTKDNV DATA SEQUENCE GIMILAQSVS QNPNDPHLGH ALAVVGNAKI NDQEKLIYWN PWDTELSIQD DATA SEQUENCE 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 221 Q HA 0.000 nan 4.340 nan 0.000 0.214 221 Q C 0.000 176.018 176.000 0.030 0.000 1.003 221 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 221 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 222 V N 4.224 124.157 119.914 0.032 0.000 2.385 222 V HA 0.101 4.188 4.120 -0.056 0.000 0.269 222 V C 0.490 176.621 176.094 0.061 0.000 1.043 222 V CA 0.229 62.555 62.300 0.045 0.000 0.906 222 V CB 1.345 33.185 31.823 0.028 0.000 0.995 222 V HN 0.838 nan 8.190 nan 0.000 0.467 223 Q N 3.385 123.239 119.800 0.091 0.000 2.354 223 Q HA 0.141 4.448 4.340 -0.056 0.000 0.203 223 Q C -0.318 175.804 176.000 0.203 0.000 0.933 223 Q CA 0.825 56.698 55.803 0.116 0.000 0.901 223 Q CB 0.497 29.294 28.738 0.100 0.000 1.007 223 Q HN 0.780 nan 8.270 nan 0.000 0.495 224 Y N -0.295 120.035 120.300 0.049 0.000 2.409 224 Y HA 0.328 4.841 4.550 -0.063 0.000 0.321 224 Y C -2.013 173.927 175.900 0.066 0.000 1.209 224 Y CA -1.108 57.028 58.100 0.060 0.000 1.086 224 Y CB 1.463 39.974 38.460 0.085 0.000 1.320 224 Y HN -0.139 nan 8.280 nan 0.000 0.440 225 E N 4.369 124.217 120.200 -0.588 0.000 2.275 225 E HA 0.448 4.764 4.350 -0.056 0.000 0.270 225 E C -2.047 174.166 176.600 -0.644 0.000 0.882 225 E CA -0.760 55.362 56.400 -0.464 0.000 0.758 225 E CB 1.324 30.903 29.700 -0.201 0.000 1.195 225 E HN 0.556 nan 8.360 nan 0.000 0.419 226 N N 2.869 121.281 118.700 -0.480 0.000 2.577 226 N HA 0.301 5.008 4.740 -0.056 0.000 0.275 226 N C -1.821 173.592 175.510 -0.163 0.000 1.091 226 N CA -0.291 52.566 53.050 -0.322 0.000 0.843 226 N CB 1.463 39.795 38.487 -0.259 0.000 1.295 226 N HN 0.500 nan 8.380 nan 0.000 0.530 227 T N 0.132 114.613 114.554 -0.121 0.000 2.924 227 T HA 0.482 4.798 4.350 -0.056 0.000 0.291 227 T C 0.229 174.901 174.700 -0.046 0.000 1.045 227 T CA -0.902 61.145 62.100 -0.089 0.000 1.015 227 T CB 0.765 69.581 68.868 -0.088 0.000 1.103 227 T HN 0.262 nan 8.240 nan 0.000 0.496 228 L N 2.960 124.161 121.223 -0.036 0.000 2.601 228 L HA 0.037 4.344 4.340 -0.056 0.000 0.277 228 L C 1.925 178.834 176.870 0.066 0.000 1.219 228 L CA -0.181 54.677 54.840 0.029 0.000 0.915 228 L CB 0.297 42.399 42.059 0.072 0.000 1.160 228 L HN 0.872 nan 8.230 nan 0.000 0.494 229 K N 2.444 122.873 120.400 0.048 0.000 2.030 229 K HA -0.239 4.047 4.320 -0.056 0.000 0.222 229 K C 0.840 177.471 176.600 0.052 0.000 1.056 229 K CA 2.007 58.318 56.287 0.040 0.000 0.957 229 K CB -0.129 32.390 32.500 0.032 0.000 0.727 229 K HN 0.624 nan 8.250 nan 0.000 0.452 230 N N -0.217 118.522 118.700 0.065 0.000 2.234 230 N HA 0.057 4.764 4.740 -0.056 0.000 0.227 230 N C -0.578 174.952 175.510 0.032 0.000 1.151 230 N CA -0.167 52.905 53.050 0.038 0.000 0.865 230 N CB 0.251 38.751 38.487 0.021 0.000 1.066 230 N HN 0.026 nan 8.380 nan 0.000 0.515 231 F N 2.514 122.433 119.950 -0.050 0.000 2.578 231 F HA 0.057 4.555 4.527 -0.048 0.000 0.376 231 F C 0.563 176.293 175.800 -0.116 0.000 1.085 231 F CA 0.321 58.271 58.000 -0.083 0.000 1.260 231 F CB 0.494 39.445 39.000 -0.082 0.000 1.095 231 F HN -0.187 nan 8.300 nan 0.000 0.573 232 K N 6.964 126.881 120.400 -0.805 0.000 2.535 232 K HA 0.442 4.728 4.320 -0.056 0.000 0.251 232 K C -1.312 174.795 176.600 -0.821 0.000 0.942 232 K CA -0.704 55.263 56.287 -0.534 0.000 0.798 232 K CB 1.194 33.517 32.500 -0.295 0.000 1.267 232 K HN 0.636 nan 8.250 nan 0.000 0.434 233 I N 4.920 125.121 120.570 -0.614 0.000 2.517 233 I HA 0.117 4.254 4.170 -0.056 0.000 0.285 233 I C 1.124 177.025 176.117 -0.359 0.000 1.106 233 I CA 0.199 61.085 61.300 -0.690 0.000 1.402 233 I CB 0.701 38.390 38.000 -0.518 0.000 1.399 233 I HN 0.621 nan 8.210 nan 0.000 0.535 234 R N 4.637 124.963 120.500 -0.291 0.000 2.394 234 R HA 0.179 4.485 4.340 -0.056 0.000 0.220 234 R C -0.266 176.064 176.300 0.050 0.000 0.887 234 R CA 0.087 56.129 56.100 -0.098 0.000 1.034 234 R CB 0.691 30.931 30.300 -0.101 0.000 1.179 234 R HN 0.740 nan 8.270 nan 0.000 0.561 235 E N 0.115 120.407 120.200 0.154 0.000 2.430 235 E HA 0.289 4.605 4.350 -0.056 0.000 0.279 235 E C -1.489 175.374 176.600 0.438 0.000 1.003 235 E CA -0.959 55.650 56.400 0.348 0.000 0.801 235 E CB 1.730 31.711 29.700 0.469 0.000 1.313 235 E HN -0.167 nan 8.360 nan 0.000 0.459 236 Q N 0.963 120.950 119.800 0.312 0.000 2.372 236 Q HA 0.200 4.506 4.340 -0.056 0.000 0.273 236 Q C -1.450 174.171 176.000 -0.631 0.000 1.078 236 Q CA -0.771 54.955 55.803 -0.129 0.000 0.806 236 Q CB 2.478 31.091 28.738 -0.209 0.000 1.332 236 Q HN 0.585 nan 8.270 nan 0.000 0.435 237 Q N 2.965 122.089 119.800 -1.128 0.000 2.279 237 Q HA 0.250 4.556 4.340 -0.056 0.000 0.256 237 Q C -1.173 174.332 176.000 -0.825 0.000 0.937 237 Q CA 0.060 55.198 55.803 -1.108 0.000 0.933 237 Q CB 0.538 28.688 28.738 -0.979 0.000 1.189 237 Q HN 0.599 nan 8.270 nan 0.000 0.417 238 F N 0.686 120.536 119.950 -0.166 0.000 2.457 238 F HA 0.147 4.642 4.527 -0.054 0.000 0.173 238 F C 0.564 176.223 175.800 -0.235 0.000 1.412 238 F CA -0.369 57.523 58.000 -0.179 0.000 1.177 238 F CB -0.033 38.902 39.000 -0.108 0.000 1.863 238 F HN 0.582 nan 8.300 nan 0.000 0.272 239 D N 0.947 121.357 120.400 0.015 0.000 2.741 239 D HA 0.225 4.831 4.640 -0.056 0.000 0.233 239 D C -1.237 174.917 176.300 -0.245 0.000 1.160 239 D CA -0.063 53.858 54.000 -0.130 0.000 1.003 239 D CB -1.045 39.692 40.800 -0.106 0.000 1.064 239 D HN 0.577 nan 8.370 nan 0.000 0.503 240 N N -2.147 116.363 118.700 -0.316 0.000 2.927 240 N HA 0.269 4.975 4.740 -0.056 0.000 0.248 240 N C -0.994 174.327 175.510 -0.314 0.000 1.443 240 N CA -0.965 51.763 53.050 -0.537 0.000 0.870 240 N CB 0.852 38.552 38.487 -1.312 0.000 1.444 240 N HN -0.162 nan 8.380 nan 0.000 0.519 241 S N -0.465 115.086 115.700 -0.248 0.000 2.506 241 S HA 0.160 4.596 4.470 -0.056 0.000 0.245 241 S C -0.667 174.109 174.600 0.293 0.000 1.088 241 S CA -0.557 57.671 58.200 0.047 0.000 1.099 241 S CB -0.558 62.680 63.200 0.063 0.000 0.805 241 S HN 0.505 nan 8.310 nan 0.000 0.461 242 W N 0.935 122.362 121.300 0.212 0.000 3.269 242 W HA 0.236 4.861 4.660 -0.058 0.000 0.413 242 W C 1.591 178.315 176.519 0.341 0.000 1.057 242 W CA -1.990 55.484 57.345 0.215 0.000 1.953 242 W CB -1.899 27.664 29.460 0.172 0.000 1.053 242 W HN 0.503 nan 8.180 nan 0.000 0.753 243 C N -0.762 118.806 119.300 0.448 0.000 2.411 243 C HA 0.005 4.431 4.460 -0.056 0.000 0.279 243 C C 2.691 177.760 174.990 0.131 0.000 1.288 243 C CA 1.274 60.456 59.018 0.274 0.000 1.764 243 C CB -1.394 26.400 27.740 0.090 0.000 1.974 243 C HN 0.320 nan 8.230 nan 0.000 0.498 244 A N 1.604 124.479 122.820 0.093 0.000 1.968 244 A HA 0.276 4.562 4.320 -0.056 0.000 0.217 244 A C 2.481 180.054 177.584 -0.019 0.000 1.169 244 A CA 1.766 53.801 52.037 -0.004 0.000 0.638 244 A CB -1.403 17.595 19.000 -0.003 0.000 0.812 244 A HN 0.664 nan 8.150 nan 0.000 0.446 245 G N -0.970 107.834 108.800 0.007 0.000 2.418 245 G HA2 -0.149 3.778 3.960 -0.056 0.000 0.217 245 G HA3 -0.149 3.778 3.960 -0.056 0.000 0.217 245 G C 1.356 176.199 174.900 -0.095 0.000 1.158 245 G CA 1.060 46.078 45.100 -0.138 0.000 0.771 245 G HN 0.404 nan 8.290 nan 0.000 0.545 246 F N 1.825 121.838 119.950 0.104 0.000 2.069 246 F HA -0.098 4.395 4.527 -0.057 0.000 0.298 246 F C 3.193 179.125 175.800 0.220 0.000 1.113 246 F CA 1.724 59.842 58.000 0.196 0.000 1.214 246 F CB -0.482 38.629 39.000 0.185 0.000 0.978 246 F HN 0.082 nan 8.300 nan 0.000 0.474 247 S N 0.047 115.908 115.700 0.269 0.000 2.356 247 S HA -0.232 4.204 4.470 -0.056 0.000 0.223 247 S C 2.080 176.679 174.600 -0.001 0.000 1.032 247 S CA 1.513 59.809 58.200 0.159 0.000 1.005 247 S CB -0.451 62.713 63.200 -0.060 0.000 0.867 247 S HN 0.298 nan 8.310 nan 0.000 0.449 248 M N 1.092 120.594 119.600 -0.163 0.000 2.117 248 M HA -0.121 4.326 4.480 -0.056 0.000 0.262 248 M C 2.536 178.734 176.300 -0.171 0.000 1.065 248 M CA 1.470 56.577 55.300 -0.321 0.000 1.114 248 M CB -0.620 31.803 32.600 -0.295 0.000 1.361 248 M HN 0.419 nan 8.290 nan 0.000 0.408 249 A N 0.355 123.134 122.820 -0.069 0.000 1.902 249 A HA -0.084 4.202 4.320 -0.056 0.000 0.217 249 A C 2.341 179.921 177.584 -0.007 0.000 1.181 249 A CA 2.023 54.058 52.037 -0.005 0.000 0.623 249 A CB -0.897 18.124 19.000 0.034 0.000 0.818 249 A HN 0.510 nan 8.150 nan 0.000 0.443 250 A N -0.459 122.378 122.820 0.028 0.000 1.897 250 A HA 0.058 4.344 4.320 -0.056 0.000 0.215 250 A C 2.170 179.746 177.584 -0.013 0.000 1.181 250 A CA 1.343 53.319 52.037 -0.102 0.000 0.620 250 A CB -0.551 18.392 19.000 -0.095 0.000 0.821 250 A HN 0.454 nan 8.150 nan 0.000 0.443 251 L N -0.682 120.601 121.223 0.100 0.000 2.017 251 L HA -0.171 4.136 4.340 -0.056 0.000 0.208 251 L C 2.580 179.478 176.870 0.047 0.000 1.073 251 L CA 1.098 56.014 54.840 0.127 0.000 0.745 251 L CB -0.533 41.557 42.059 0.051 0.000 0.894 251 L HN 0.358 nan 8.230 nan 0.000 0.432 252 L N -0.538 120.633 121.223 -0.088 0.000 2.027 252 L HA -0.188 4.118 4.340 -0.056 0.000 0.206 252 L C 2.423 179.248 176.870 -0.076 0.000 1.074 252 L CA 0.927 55.634 54.840 -0.222 0.000 0.745 252 L CB -0.628 40.941 42.059 -0.816 0.000 0.898 252 L HN 0.322 nan 8.230 nan 0.000 0.433 253 N N 0.313 119.022 118.700 0.015 0.000 2.094 253 N HA -0.195 4.511 4.740 -0.056 0.000 0.191 253 N C 1.823 177.349 175.510 0.027 0.000 1.023 253 N CA 1.640 54.752 53.050 0.104 0.000 0.857 253 N CB -0.315 38.187 38.487 0.025 0.000 1.013 253 N HN 0.351 nan 8.380 nan 0.000 0.426 254 A N 0.456 123.275 122.820 -0.002 0.000 1.845 254 A HA -0.166 4.120 4.320 -0.056 0.000 0.215 254 A C 2.422 180.048 177.584 0.071 0.000 1.195 254 A CA 2.672 54.740 52.037 0.050 0.000 0.616 254 A CB -1.295 17.822 19.000 0.194 0.000 0.832 254 A HN 0.528 nan 8.150 nan 0.000 0.443 255 T N -2.962 111.638 114.554 0.076 0.000 2.951 255 T HA 0.000 4.317 4.350 -0.056 0.000 0.268 255 T C 1.525 176.262 174.700 0.062 0.000 1.073 255 T CA 1.302 63.443 62.100 0.068 0.000 1.134 255 T CB -0.119 68.790 68.868 0.069 0.000 0.884 255 T HN 0.322 nan 8.240 nan 0.000 0.479 256 K N 1.124 121.571 120.400 0.078 0.000 2.426 256 K HA 0.137 4.423 4.320 -0.056 0.000 0.193 256 K C 0.643 177.293 176.600 0.083 0.000 1.028 256 K CA 0.079 56.427 56.287 0.102 0.000 1.047 256 K CB -0.377 32.240 32.500 0.195 0.000 0.821 256 K HN 0.395 nan 8.250 nan 0.000 0.513 257 N N 1.619 120.358 118.700 0.064 0.000 2.667 257 N HA -0.168 4.538 4.740 -0.056 0.000 0.263 257 N C -1.069 174.465 175.510 0.040 0.000 1.038 257 N CA 1.007 54.082 53.050 0.041 0.000 0.749 257 N CB -0.884 37.621 38.487 0.030 0.000 0.892 257 N HN 0.278 nan 8.380 nan 0.000 0.546 258 T N -0.976 113.611 114.554 0.055 0.000 2.778 258 T HA 0.509 4.826 4.350 -0.056 0.000 0.293 258 T C -0.481 174.236 174.700 0.028 0.000 1.144 258 T CA 0.071 62.195 62.100 0.040 0.000 1.010 258 T CB 0.834 69.733 68.868 0.052 0.000 1.325 258 T HN 0.240 nan 8.240 nan 0.000 0.515 259 D N -0.467 119.934 120.400 0.001 0.000 2.513 259 D HA 0.109 4.715 4.640 -0.056 0.000 0.222 259 D C 1.353 177.643 176.300 -0.016 0.000 1.210 259 D CA 0.308 54.302 54.000 -0.009 0.000 0.825 259 D CB -0.317 40.467 40.800 -0.026 0.000 1.037 259 D HN 0.544 nan 8.370 nan 0.000 0.506 260 T N -3.090 111.430 114.554 -0.056 0.000 3.100 260 T HA 0.085 4.402 4.350 -0.056 0.000 0.253 260 T C 0.331 174.886 174.700 -0.243 0.000 1.118 260 T CA 0.026 62.031 62.100 -0.158 0.000 1.058 260 T CB -0.610 68.123 68.868 -0.225 0.000 0.953 260 T HN 0.009 nan 8.240 nan 0.000 0.515 261 Y N 3.296 123.597 120.300 0.003 0.000 2.310 261 Y HA 0.515 5.032 4.550 -0.054 0.000 0.326 261 Y C 0.511 176.394 175.900 -0.029 0.000 1.151 261 Y CA -1.193 56.911 58.100 0.006 0.000 1.195 261 Y CB 0.853 39.333 38.460 0.033 0.000 1.210 261 Y HN 0.419 nan 8.280 nan 0.000 0.483 262 N N -0.499 118.257 118.700 0.092 0.000 2.405 262 N HA 0.551 5.257 4.740 -0.056 0.000 0.274 262 N C -0.184 175.238 175.510 -0.147 0.000 1.170 262 N CA -0.466 52.577 53.050 -0.012 0.000 0.848 262 N CB 1.238 39.729 38.487 0.006 0.000 1.629 262 N HN 0.551 nan 8.380 nan 0.000 0.481 263 A N 0.491 123.102 122.820 -0.349 0.000 1.869 263 A HA -0.341 3.945 4.320 -0.056 0.000 0.218 263 A C 1.905 179.158 177.584 -0.552 0.000 1.203 263 A CA 2.107 53.789 52.037 -0.590 0.000 0.638 263 A CB -1.613 16.496 19.000 -1.486 0.000 0.831 263 A HN 0.942 nan 8.150 nan 0.000 0.450 264 H N 0.035 118.797 119.070 -0.513 0.000 2.319 264 H HA -0.181 4.341 4.556 -0.056 0.000 0.297 264 H C 1.476 176.502 175.328 -0.503 0.000 1.097 264 H CA 2.259 57.895 56.048 -0.686 0.000 1.285 264 H CB -0.289 29.334 29.762 -0.233 0.000 1.368 264 H HN 0.422 nan 8.280 nan 0.000 0.495 265 D N 0.435 120.712 120.400 -0.204 0.000 2.144 265 D HA -0.072 4.535 4.640 -0.056 0.000 0.200 265 D C 2.601 178.738 176.300 -0.271 0.000 0.978 265 D CA 0.816 54.719 54.000 -0.160 0.000 0.833 265 D CB -0.207 40.589 40.800 -0.007 0.000 0.961 265 D HN 0.472 nan 8.370 nan 0.000 0.470 266 I N 0.335 120.709 120.570 -0.327 0.000 2.252 266 I HA -0.223 3.913 4.170 -0.056 0.000 0.245 266 I C 2.112 177.952 176.117 -0.461 0.000 1.102 266 I CA 0.711 61.744 61.300 -0.445 0.000 1.385 266 I CB -0.117 37.548 38.000 -0.558 0.000 1.064 266 I HN -0.007 nan 8.210 nan 0.000 0.414 267 M N 0.022 119.287 119.600 -0.559 0.000 2.175 267 M HA -0.158 4.288 4.480 -0.056 0.000 0.264 267 M C 2.338 178.449 176.300 -0.314 0.000 1.063 267 M CA 1.477 56.488 55.300 -0.483 0.000 1.119 267 M CB -1.380 30.642 32.600 -0.964 0.000 1.377 267 M HN 0.134 nan 8.290 nan 0.000 0.415 268 R N 0.727 120.948 120.500 -0.465 0.000 2.073 268 R HA -0.079 4.227 4.340 -0.056 0.000 0.234 268 R C 1.946 178.162 176.300 -0.140 0.000 1.134 268 R CA 2.302 58.227 56.100 -0.293 0.000 0.952 268 R CB -1.266 28.809 30.300 -0.374 0.000 0.850 268 R HN 0.317 nan 8.270 nan 0.000 0.433 269 T N 1.341 115.807 114.554 -0.146 0.000 2.759 269 T HA -0.102 4.214 4.350 -0.056 0.000 0.269 269 T C 1.690 176.343 174.700 -0.079 0.000 1.042 269 T CA 1.631 63.694 62.100 -0.062 0.000 1.140 269 T CB -0.178 68.698 68.868 0.012 0.000 0.864 269 T HN 0.168 nan 8.240 nan 0.000 0.455 270 L N -1.100 120.032 121.223 -0.152 0.000 2.156 270 L HA 0.015 4.321 4.340 -0.056 0.000 0.208 270 L C 0.359 176.921 176.870 -0.514 0.000 1.095 270 L CA 1.090 55.755 54.840 -0.292 0.000 0.770 270 L CB -0.137 41.739 42.059 -0.306 0.000 0.914 270 L HN 0.306 nan 8.230 nan 0.000 0.439 271 Y N -0.502 119.759 120.300 -0.065 0.000 2.747 271 Y HA 0.245 4.760 4.550 -0.057 0.000 0.362 271 Y C -1.519 174.358 175.900 -0.037 0.000 1.026 271 Y CA -2.131 55.949 58.100 -0.033 0.000 1.135 271 Y CB 0.163 38.610 38.460 -0.023 0.000 1.175 271 Y HN -0.049 nan 8.280 nan 0.000 0.643 272 P HA -0.153 nan 4.420 nan 0.000 0.220 272 P C 0.886 178.219 177.300 0.055 0.000 1.148 272 P CA 1.464 64.585 63.100 0.035 0.000 0.803 272 P CB 0.692 32.398 31.700 0.010 0.000 0.782 273 E N -0.376 119.872 120.200 0.079 0.000 2.318 273 E HA 0.058 4.374 4.350 -0.056 0.000 0.193 273 E C 0.684 177.331 176.600 0.077 0.000 0.998 273 E CA 0.097 56.539 56.400 0.070 0.000 0.859 273 E CB -0.123 29.618 29.700 0.069 0.000 0.812 273 E HN 0.124 nan 8.360 nan 0.000 0.492 274 V N 3.079 123.056 119.914 0.104 0.000 2.637 274 V HA -0.004 4.083 4.120 -0.056 0.000 0.296 274 V C 0.822 176.955 176.094 0.065 0.000 1.046 274 V CA -0.301 62.049 62.300 0.084 0.000 1.066 274 V CB 1.141 33.014 31.823 0.083 0.000 0.968 274 V HN 0.181 nan 8.190 nan 0.000 0.483 275 S N 2.985 118.719 115.700 0.057 0.000 2.573 275 S HA 0.055 4.492 4.470 -0.056 0.000 0.277 275 S C 1.037 175.682 174.600 0.076 0.000 1.346 275 S CA -0.084 58.151 58.200 0.059 0.000 1.034 275 S CB 0.835 64.065 63.200 0.049 0.000 0.879 275 S HN 0.748 nan 8.310 nan 0.000 0.528 276 E N 0.915 121.167 120.200 0.087 0.000 2.130 276 E HA -0.241 4.075 4.350 -0.056 0.000 0.196 276 E C 2.108 178.783 176.600 0.126 0.000 0.998 276 E CA 1.986 58.461 56.400 0.125 0.000 0.806 276 E CB -0.399 29.375 29.700 0.123 0.000 0.738 276 E HN 0.866 nan 8.360 nan 0.000 0.459 277 Q N -0.234 119.618 119.800 0.087 0.000 2.124 277 Q HA -0.165 4.141 4.340 -0.056 0.000 0.202 277 Q C 0.706 176.747 176.000 0.069 0.000 0.977 277 Q CA 1.730 57.575 55.803 0.070 0.000 0.850 277 Q CB 0.060 28.826 28.738 0.047 0.000 0.901 277 Q HN 0.237 nan 8.270 nan 0.000 0.429 278 D N 0.077 120.517 120.400 0.067 0.000 2.350 278 D HA -0.036 4.570 4.640 -0.056 0.000 0.213 278 D C 1.689 178.034 176.300 0.075 0.000 1.031 278 D CA -0.007 54.025 54.000 0.053 0.000 0.861 278 D CB 0.201 41.020 40.800 0.031 0.000 0.926 278 D HN 0.202 nan 8.370 nan 0.000 0.520 279 L N 1.612 122.916 121.223 0.135 0.000 2.043 279 L HA -0.093 4.213 4.340 -0.056 0.000 0.212 279 L C -0.935 176.212 176.870 0.461 0.000 1.075 279 L CA 2.039 57.009 54.840 0.216 0.000 0.752 279 L CB -1.206 40.988 42.059 0.226 0.000 0.891 279 L HN -0.058 nan 8.230 nan 0.000 0.432 280 P HA -0.118 nan 4.420 nan 0.000 0.218 280 P C 0.644 177.921 177.300 -0.038 0.000 1.146 280 P CA 1.352 64.459 63.100 0.012 0.000 0.813 280 P CB -0.116 31.505 31.700 -0.133 0.000 0.778 281 N N -1.976 116.746 118.700 0.037 0.000 2.322 281 N HA 0.012 4.718 4.740 -0.056 0.000 0.194 281 N C -0.188 175.326 175.510 0.007 0.000 1.126 281 N CA 0.152 53.202 53.050 -0.001 0.000 0.845 281 N CB -0.535 37.943 38.487 -0.014 0.000 0.976 281 N HN 0.147 nan 8.380 nan 0.000 0.475 282 C N 1.428 120.748 119.300 0.033 0.000 2.514 282 C HA 0.700 5.126 4.460 -0.056 0.000 0.392 282 C C 1.192 176.213 174.990 0.052 0.000 1.294 282 C CA -0.884 58.027 59.018 -0.178 0.000 1.957 282 C CB -0.145 27.222 27.740 -0.622 0.000 2.541 282 C HN 0.381 nan 8.230 nan 0.000 0.569 283 A N 3.309 126.147 122.820 0.029 0.000 2.352 283 A HA 0.899 5.186 4.320 -0.056 0.000 0.299 283 A C -0.147 177.508 177.584 0.118 0.000 1.160 283 A CA -0.307 51.771 52.037 0.068 0.000 0.933 283 A CB 0.607 19.572 19.000 -0.059 0.000 1.387 283 A HN 0.740 nan 8.150 nan 0.000 0.487 284 T N 0.395 114.948 114.554 -0.003 0.000 2.841 284 T HA 0.608 4.924 4.350 -0.056 0.000 0.283 284 T C -1.095 173.537 174.700 -0.114 0.000 1.000 284 T CA 0.089 62.234 62.100 0.076 0.000 0.977 284 T CB 0.565 69.487 68.868 0.090 0.000 0.979 284 T HN 0.316 nan 8.240 nan 0.000 0.446 285 F N 2.446 122.470 119.950 0.123 0.000 2.432 285 F HA 0.387 4.880 4.527 -0.056 0.000 0.329 285 F C -1.402 174.441 175.800 0.072 0.000 1.076 285 F CA -2.299 55.756 58.000 0.091 0.000 1.018 285 F CB 1.061 40.108 39.000 0.078 0.000 1.201 285 F HN 0.381 nan 8.300 nan 0.000 0.489 286 P HA -0.227 nan 4.420 nan 0.000 0.216 286 P C 0.995 178.383 177.300 0.148 0.000 1.154 286 P CA 2.041 65.230 63.100 0.148 0.000 0.865 286 P CB -0.079 31.664 31.700 0.071 0.000 0.789 287 N N -0.415 118.371 118.700 0.144 0.000 2.166 287 N HA -0.225 4.482 4.740 -0.056 0.000 0.186 287 N C 1.670 177.244 175.510 0.108 0.000 1.019 287 N CA 1.391 54.501 53.050 0.099 0.000 0.856 287 N CB -1.157 37.363 38.487 0.055 0.000 0.993 287 N HN 0.206 nan 8.380 nan 0.000 0.426 288 Q N -0.371 119.512 119.800 0.137 0.000 2.124 288 Q HA -0.038 4.269 4.340 -0.056 0.000 0.202 288 Q C 2.106 178.212 176.000 0.177 0.000 0.977 288 Q CA 1.567 57.446 55.803 0.127 0.000 0.850 288 Q CB -0.213 28.593 28.738 0.114 0.000 0.901 288 Q HN 0.549 nan 8.270 nan 0.000 0.429 289 M N -0.015 119.699 119.600 0.190 0.000 2.117 289 M HA -0.163 4.283 4.480 -0.056 0.000 0.262 289 M C 2.045 178.512 176.300 0.279 0.000 1.065 289 M CA 1.483 56.937 55.300 0.255 0.000 1.114 289 M CB -0.235 32.510 32.600 0.241 0.000 1.361 289 M HN 0.182 nan 8.290 nan 0.000 0.408 290 I N -0.435 120.241 120.570 0.176 0.000 2.286 290 I HA -0.204 3.932 4.170 -0.056 0.000 0.245 290 I C 2.486 178.648 176.117 0.076 0.000 1.104 290 I CA 0.939 62.299 61.300 0.101 0.000 1.397 290 I CB -0.395 37.653 38.000 0.081 0.000 1.072 290 I HN 0.214 nan 8.210 nan 0.000 0.417 291 E N 0.143 120.397 120.200 0.091 0.000 2.072 291 E HA -0.220 4.097 4.350 -0.056 0.000 0.190 291 E C 1.995 178.636 176.600 0.068 0.000 0.982 291 E CA 1.178 57.613 56.400 0.059 0.000 0.803 291 E CB -0.458 29.273 29.700 0.052 0.000 0.755 291 E HN 0.486 nan 8.360 nan 0.000 0.453 292 Y N 1.457 121.785 120.300 0.047 0.000 2.097 292 Y HA -0.209 4.307 4.550 -0.057 0.000 0.282 292 Y C 2.330 178.278 175.900 0.080 0.000 1.152 292 Y CA 2.099 60.234 58.100 0.059 0.000 1.136 292 Y CB -0.798 37.700 38.460 0.063 0.000 0.975 292 Y HN 0.062 nan 8.280 nan 0.000 0.498 293 G N 0.878 109.728 108.800 0.084 0.000 2.574 293 G HA2 -0.346 3.580 3.960 -0.056 0.000 0.220 293 G HA3 -0.346 3.580 3.960 -0.056 0.000 0.220 293 G C 1.788 176.600 174.900 -0.147 0.000 1.173 293 G CA 1.438 46.513 45.100 -0.041 0.000 0.772 293 G HN 0.280 nan 8.290 nan 0.000 0.585 294 K N 1.084 121.422 120.400 -0.104 0.000 2.044 294 K HA -0.134 4.152 4.320 -0.056 0.000 0.210 294 K C 3.016 179.548 176.600 -0.114 0.000 1.049 294 K CA 1.642 57.875 56.287 -0.090 0.000 0.927 294 K CB -0.900 31.570 32.500 -0.051 0.000 0.713 294 K HN 0.536 nan 8.250 nan 0.000 0.443 295 S N 1.043 116.647 115.700 -0.160 0.000 2.442 295 S HA -0.125 4.311 4.470 -0.056 0.000 0.236 295 S C 1.444 175.934 174.600 -0.184 0.000 1.007 295 S CA 0.862 58.961 58.200 -0.168 0.000 0.965 295 S CB -0.023 63.062 63.200 -0.190 0.000 0.773 295 S HN 0.200 nan 8.310 nan 0.000 0.504 296 Q N 0.629 120.284 119.800 -0.241 0.000 2.246 296 Q HA 0.330 4.636 4.340 -0.056 0.000 0.202 296 Q C 1.150 177.109 176.000 -0.068 0.000 0.883 296 Q CA 0.507 56.228 55.803 -0.138 0.000 0.952 296 Q CB 0.114 28.740 28.738 -0.187 0.000 1.078 296 Q HN 0.781 nan 8.270 nan 0.000 0.493 297 G N 1.796 110.551 108.800 -0.076 0.000 2.160 297 G HA2 -0.219 3.707 3.960 -0.056 0.000 0.244 297 G HA3 -0.219 3.707 3.960 -0.056 0.000 0.244 297 G C -0.167 174.698 174.900 -0.057 0.000 1.022 297 G CA -0.181 44.889 45.100 -0.049 0.000 0.741 297 G HN 0.061 nan 8.290 nan 0.000 0.508 298 R N 0.118 120.564 120.500 -0.090 0.000 2.599 298 R HA 0.469 4.775 4.340 -0.056 0.000 0.295 298 R C -1.312 174.910 176.300 -0.131 0.000 0.963 298 R CA -1.074 54.955 56.100 -0.118 0.000 0.883 298 R CB 1.520 31.714 30.300 -0.177 0.000 1.171 298 R HN 0.185 nan 8.270 nan 0.000 0.450 299 D N 3.389 123.727 120.400 -0.104 0.000 2.428 299 D HA 0.199 4.805 4.640 -0.056 0.000 0.221 299 D C -0.260 175.990 176.300 -0.083 0.000 1.123 299 D CA -0.362 53.600 54.000 -0.064 0.000 0.869 299 D CB 0.477 41.266 40.800 -0.019 0.000 1.032 299 D HN 0.238 nan 8.370 nan 0.000 0.506 300 I N 4.934 125.427 120.570 -0.128 0.000 2.385 300 I HA 0.244 4.380 4.170 -0.056 0.000 0.294 300 I C 0.545 176.670 176.117 0.014 0.000 0.988 300 I CA -0.552 60.633 61.300 -0.192 0.000 1.265 300 I CB 1.102 38.914 38.000 -0.312 0.000 1.388 300 I HN 0.479 nan 8.210 nan 0.000 0.480 301 H N 4.706 123.759 119.070 -0.029 0.000 2.851 301 H HA 0.337 4.859 4.556 -0.058 0.000 0.372 301 H C -1.828 173.567 175.328 0.111 0.000 1.158 301 H CA -0.828 55.249 56.048 0.048 0.000 1.159 301 H CB 1.531 31.307 29.762 0.023 0.000 1.757 301 H HN 0.500 nan 8.280 nan 0.000 0.546 302 Y N 1.945 122.314 120.300 0.114 0.000 2.335 302 Y HA 0.203 4.723 4.550 -0.049 0.000 0.331 302 Y C -0.143 175.838 175.900 0.135 0.000 1.094 302 Y CA -0.166 57.986 58.100 0.086 0.000 1.253 302 Y CB 1.053 39.578 38.460 0.110 0.000 1.203 302 Y HN 0.747 nan 8.280 nan 0.000 0.508 303 Q N 5.915 125.311 119.800 -0.673 0.000 2.310 303 Q HA 0.239 4.546 4.340 -0.056 0.000 0.270 303 Q C -1.068 174.464 176.000 -0.780 0.000 1.025 303 Q CA -0.757 54.743 55.803 -0.505 0.000 0.772 303 Q CB 1.268 29.888 28.738 -0.198 0.000 1.253 303 Q HN 0.841 nan 8.270 nan 0.000 0.450 304 E N 2.549 122.458 120.200 -0.485 0.000 2.383 304 E HA 0.417 4.733 4.350 -0.056 0.000 0.264 304 E C 0.105 176.617 176.600 -0.147 0.000 1.050 304 E CA 1.092 57.362 56.400 -0.217 0.000 0.896 304 E CB 0.563 30.300 29.700 0.061 0.000 0.982 304 E HN 0.925 nan 8.360 nan 0.000 0.424 305 G N 1.046 109.802 108.800 -0.073 0.000 2.725 305 G HA2 -0.234 3.692 3.960 -0.056 0.000 0.220 305 G HA3 -0.234 3.692 3.960 -0.056 0.000 0.220 305 G C -0.703 173.976 174.900 -0.369 0.000 1.357 305 G CA -0.378 44.632 45.100 -0.150 0.000 0.866 305 G HN 0.556 nan 8.290 nan 0.000 0.548 306 V N 2.881 122.481 119.914 -0.523 0.000 2.498 306 V HA 0.506 4.592 4.120 -0.056 0.000 0.279 306 V C -1.059 174.692 176.094 -0.573 0.000 1.048 306 V CA -0.619 61.112 62.300 -0.949 0.000 0.967 306 V CB 1.210 32.453 31.823 -0.966 0.000 0.988 306 V HN 0.799 nan 8.190 nan 0.000 0.473 307 P HA 0.168 nan 4.420 nan 0.000 0.271 307 P C -0.051 177.133 177.300 -0.192 0.000 1.218 307 P CA -0.126 62.826 63.100 -0.246 0.000 0.780 307 P CB 0.686 32.311 31.700 -0.124 0.000 0.901 308 S N 1.837 117.476 115.700 -0.101 0.000 2.596 308 S HA -0.016 4.421 4.470 -0.056 0.000 0.260 308 S C 1.132 175.750 174.600 0.030 0.000 1.336 308 S CA -0.290 57.891 58.200 -0.033 0.000 0.993 308 S CB 0.021 63.216 63.200 -0.008 0.000 0.923 308 S HN 0.527 nan 8.310 nan 0.000 0.567 309 Y N 1.975 122.251 120.300 -0.040 0.000 2.181 309 Y HA -0.140 4.364 4.550 -0.077 0.000 0.288 309 Y C 2.026 177.933 175.900 0.013 0.000 1.146 309 Y CA 2.248 60.346 58.100 -0.002 0.000 1.164 309 Y CB -0.533 37.930 38.460 0.005 0.000 0.982 309 Y HN 0.670 nan 8.280 nan 0.000 0.515 310 N N 0.298 119.035 118.700 0.063 0.000 2.188 310 N HA -0.196 4.510 4.740 -0.056 0.000 0.184 310 N C 1.860 177.338 175.510 -0.054 0.000 1.018 310 N CA 1.445 54.484 53.050 -0.017 0.000 0.858 310 N CB -0.593 37.920 38.487 0.045 0.000 0.989 310 N HN 0.573 nan 8.380 nan 0.000 0.426 311 Q N 0.773 120.554 119.800 -0.033 0.000 2.084 311 Q HA -0.072 4.234 4.340 -0.056 0.000 0.202 311 Q C 1.777 177.751 176.000 -0.044 0.000 0.978 311 Q CA 1.174 56.958 55.803 -0.031 0.000 0.844 311 Q CB 0.157 28.880 28.738 -0.024 0.000 0.898 311 Q HN 0.091 nan 8.270 nan 0.000 0.426 312 V N 1.568 121.444 119.914 -0.064 0.000 2.343 312 V HA -0.256 3.831 4.120 -0.056 0.000 0.247 312 V C 2.176 178.212 176.094 -0.097 0.000 1.051 312 V CA 2.111 64.374 62.300 -0.061 0.000 1.036 312 V CB -0.697 31.100 31.823 -0.043 0.000 0.654 312 V HN 0.529 nan 8.190 nan 0.000 0.451 313 D N -0.487 119.806 120.400 -0.179 0.000 2.104 313 D HA -0.250 4.356 4.640 -0.056 0.000 0.194 313 D C 2.194 178.460 176.300 -0.057 0.000 0.994 313 D CA 1.729 55.639 54.000 -0.150 0.000 0.830 313 D CB 0.058 40.720 40.800 -0.229 0.000 0.959 313 D HN 0.498 nan 8.370 nan 0.000 0.452 314 Q N 0.744 120.516 119.800 -0.047 0.000 2.016 314 Q HA -0.142 4.164 4.340 -0.056 0.000 0.200 314 Q C 2.776 178.771 176.000 -0.008 0.000 0.978 314 Q CA 0.841 56.634 55.803 -0.018 0.000 0.833 314 Q CB -0.505 28.225 28.738 -0.013 0.000 0.895 314 Q HN 0.384 nan 8.270 nan 0.000 0.427 315 L N 0.599 121.816 121.223 -0.009 0.000 2.042 315 L HA -0.202 4.104 4.340 -0.056 0.000 0.210 315 L C 2.609 179.481 176.870 0.004 0.000 1.076 315 L CA 1.868 56.709 54.840 0.003 0.000 0.749 315 L CB -0.715 41.348 42.059 0.007 0.000 0.893 315 L HN 0.246 nan 8.230 nan 0.000 0.432 316 T N -0.759 113.790 114.554 -0.009 0.000 2.737 316 T HA -0.179 4.138 4.350 -0.056 0.000 0.265 316 T C 1.898 176.596 174.700 -0.002 0.000 1.038 316 T CA 1.199 63.293 62.100 -0.010 0.000 1.144 316 T CB -0.093 68.755 68.868 -0.033 0.000 0.866 316 T HN 0.255 nan 8.240 nan 0.000 0.434 317 K N 0.909 121.308 120.400 -0.001 0.000 2.147 317 K HA -0.077 4.209 4.320 -0.056 0.000 0.205 317 K C 1.355 177.962 176.600 0.012 0.000 1.049 317 K CA 1.148 57.440 56.287 0.009 0.000 0.936 317 K CB -0.009 32.502 32.500 0.018 0.000 0.722 317 K HN 0.206 nan 8.250 nan 0.000 0.446 318 D N 0.308 120.714 120.400 0.011 0.000 2.328 318 D HA -0.037 4.569 4.640 -0.056 0.000 0.226 318 D C -0.263 176.047 176.300 0.018 0.000 1.066 318 D CA 0.262 54.270 54.000 0.013 0.000 0.861 318 D CB -0.177 40.630 40.800 0.012 0.000 0.912 318 D HN 0.082 nan 8.370 nan 0.000 0.521 319 N N -0.107 118.605 118.700 0.021 0.000 2.740 319 N HA -0.179 4.527 4.740 -0.056 0.000 0.248 319 N C -1.408 174.125 175.510 0.037 0.000 1.062 319 N CA 0.218 53.286 53.050 0.030 0.000 0.704 319 N CB -1.064 37.441 38.487 0.030 0.000 0.968 319 N HN -0.064 nan 8.380 nan 0.000 0.547 320 V N -0.053 119.882 119.914 0.035 0.000 2.417 320 V HA 0.763 4.849 4.120 -0.056 0.000 0.291 320 V C 1.214 177.344 176.094 0.060 0.000 1.024 320 V CA -0.266 62.058 62.300 0.039 0.000 0.861 320 V CB 1.693 33.530 31.823 0.024 0.000 0.985 320 V HN 0.331 nan 8.190 nan 0.000 0.436 321 G N 4.597 113.459 108.800 0.103 0.000 2.377 321 G HA2 0.687 4.613 3.960 -0.056 0.000 0.299 321 G HA3 0.687 4.613 3.960 -0.056 0.000 0.299 321 G C -0.737 174.275 174.900 0.187 0.000 1.150 321 G CA -0.445 44.746 45.100 0.152 0.000 0.847 321 G HN 0.629 nan 8.290 nan 0.000 0.501 322 I N 1.950 122.599 120.570 0.132 0.000 2.389 322 I HA 0.283 4.419 4.170 -0.056 0.000 0.288 322 I C 0.027 176.183 176.117 0.065 0.000 0.999 322 I CA -0.522 60.848 61.300 0.117 0.000 1.129 322 I CB 2.069 40.125 38.000 0.093 0.000 1.288 322 I HN 0.353 nan 8.210 nan 0.000 0.444 323 M N 7.229 126.874 119.600 0.074 0.000 2.188 323 M HA 0.512 4.959 4.480 -0.056 0.000 0.357 323 M C -0.880 175.332 176.300 -0.147 0.000 1.204 323 M CA -0.325 54.927 55.300 -0.080 0.000 1.095 323 M CB 0.983 33.510 32.600 -0.122 0.000 1.604 323 M HN 0.459 nan 8.290 nan 0.000 0.464 324 I N 6.065 126.409 120.570 -0.375 0.000 2.395 324 I HA 0.203 4.339 4.170 -0.056 0.000 0.289 324 I C -0.728 175.065 176.117 -0.540 0.000 1.023 324 I CA -0.377 60.515 61.300 -0.679 0.000 1.350 324 I CB 0.738 37.965 38.000 -1.288 0.000 1.409 324 I HN 0.614 nan 8.210 nan 0.000 0.507 325 L N 6.792 127.730 121.223 -0.476 0.000 2.287 325 L HA 0.732 5.039 4.340 -0.056 0.000 0.287 325 L C 0.014 176.447 176.870 -0.728 0.000 1.022 325 L CA -0.398 54.129 54.840 -0.522 0.000 0.814 325 L CB 1.335 43.110 42.059 -0.473 0.000 1.217 325 L HN 0.674 nan 8.230 nan 0.000 0.420 326 A N 3.781 126.406 122.820 -0.326 0.000 2.413 326 A HA 0.750 5.037 4.320 -0.056 0.000 0.307 326 A C -1.151 176.696 177.584 0.438 0.000 1.087 326 A CA -0.540 51.510 52.037 0.021 0.000 0.750 326 A CB 2.271 21.241 19.000 -0.050 0.000 1.296 326 A HN 0.682 nan 8.150 nan 0.000 0.423 327 Q N 0.578 120.676 119.800 0.496 0.000 2.372 327 Q HA 0.554 4.860 4.340 -0.056 0.000 0.273 327 Q C -0.238 175.753 176.000 -0.015 0.000 1.078 327 Q CA -0.580 55.400 55.803 0.294 0.000 0.806 327 Q CB 1.913 30.699 28.738 0.079 0.000 1.332 327 Q HN 1.032 nan 8.270 nan 0.000 0.435 328 S N 0.798 116.279 115.700 -0.364 0.000 2.573 328 S HA 0.208 4.644 4.470 -0.056 0.000 0.277 328 S C 0.115 174.600 174.600 -0.192 0.000 1.346 328 S CA -0.740 56.994 58.200 -0.777 0.000 1.034 328 S CB 0.755 63.573 63.200 -0.637 0.000 0.879 328 S HN 0.426 nan 8.310 nan 0.000 0.528 329 V N 2.751 122.557 119.914 -0.179 0.000 2.470 329 V HA 0.315 4.401 4.120 -0.056 0.000 0.276 329 V C 0.741 176.823 176.094 -0.020 0.000 1.040 329 V CA -0.226 62.060 62.300 -0.024 0.000 1.008 329 V CB 0.656 32.475 31.823 -0.005 0.000 0.990 329 V HN 0.977 nan 8.190 nan 0.000 0.477 330 S N 3.961 119.672 115.700 0.018 0.000 2.508 330 S HA 0.303 4.740 4.470 -0.056 0.000 0.284 330 S C 0.763 175.326 174.600 -0.060 0.000 1.192 330 S CA -0.663 57.477 58.200 -0.099 0.000 1.070 330 S CB 1.562 64.564 63.200 -0.331 0.000 1.004 330 S HN 0.691 nan 8.310 nan 0.000 0.493 331 Q N 2.737 122.494 119.800 -0.072 0.000 2.096 331 Q HA 0.165 4.471 4.340 -0.056 0.000 0.197 331 Q C 0.343 176.319 176.000 -0.039 0.000 0.964 331 Q CA 1.350 57.128 55.803 -0.041 0.000 0.838 331 Q CB -0.387 28.330 28.738 -0.036 0.000 0.906 331 Q HN 0.934 nan 8.270 nan 0.000 0.444 332 N N -3.254 115.410 118.700 -0.061 0.000 3.106 332 N HA 0.244 4.950 4.740 -0.056 0.000 0.253 332 N C -2.687 172.778 175.510 -0.076 0.000 1.506 332 N CA -1.224 51.796 53.050 -0.050 0.000 0.876 332 N CB 0.695 39.161 38.487 -0.034 0.000 1.452 332 N HN -0.383 nan 8.380 nan 0.000 0.542 333 P HA -0.070 nan 4.420 nan 0.000 0.221 333 P C 0.055 177.312 177.300 -0.071 0.000 1.145 333 P CA 1.068 64.135 63.100 -0.056 0.000 0.795 333 P CB 0.004 31.688 31.700 -0.026 0.000 0.775 334 N N -0.944 117.718 118.700 -0.064 0.000 2.412 334 N HA -0.044 4.663 4.740 -0.056 0.000 0.184 334 N C 0.185 175.648 175.510 -0.079 0.000 1.101 334 N CA 0.496 53.511 53.050 -0.058 0.000 0.881 334 N CB -0.095 38.368 38.487 -0.040 0.000 0.969 334 N HN 0.169 nan 8.380 nan 0.000 0.459 335 D N 2.149 122.481 120.400 -0.114 0.000 2.380 335 D HA 0.217 4.824 4.640 -0.056 0.000 0.230 335 D C -2.495 173.681 176.300 -0.206 0.000 1.154 335 D CA -2.099 51.822 54.000 -0.132 0.000 0.859 335 D CB 1.135 41.860 40.800 -0.125 0.000 1.045 335 D HN -0.035 nan 8.370 nan 0.000 0.495 336 P HA 0.062 nan 4.420 nan 0.000 0.268 336 P C -0.344 176.874 177.300 -0.137 0.000 1.204 336 P CA 0.052 63.078 63.100 -0.124 0.000 0.768 336 P CB 0.350 32.023 31.700 -0.046 0.000 0.842 337 H N 2.026 121.080 119.070 -0.027 0.000 2.652 337 H HA 0.269 4.792 4.556 -0.055 0.000 0.349 337 H C 0.176 175.500 175.328 -0.007 0.000 1.099 337 H CA 0.166 56.192 56.048 -0.036 0.000 1.417 337 H CB 0.486 30.227 29.762 -0.035 0.000 1.457 337 H HN 0.281 nan 8.280 nan 0.000 0.568 338 L N 1.618 122.924 121.223 0.140 0.000 2.329 338 L HA 0.467 4.774 4.340 -0.056 0.000 0.279 338 L C 0.981 178.007 176.870 0.260 0.000 1.014 338 L CA -0.982 53.955 54.840 0.161 0.000 0.814 338 L CB 1.932 44.093 42.059 0.169 0.000 1.257 338 L HN 0.555 nan 8.230 nan 0.000 0.424 339 G N -0.153 108.798 108.800 0.251 0.000 2.389 339 G HA2 0.559 4.485 3.960 -0.056 0.000 0.328 339 G HA3 0.559 4.485 3.960 -0.056 0.000 0.328 339 G C -1.699 173.397 174.900 0.327 0.000 1.133 339 G CA -0.103 45.167 45.100 0.283 0.000 0.891 339 G HN 0.631 nan 8.290 nan 0.000 0.485 340 H N -0.160 118.976 119.070 0.110 0.000 3.029 340 H HA 0.645 5.167 4.556 -0.057 0.000 0.358 340 H C -0.764 174.435 175.328 -0.215 0.000 1.129 340 H CA -0.121 55.860 56.048 -0.112 0.000 1.230 340 H CB 1.716 31.231 29.762 -0.411 0.000 1.827 340 H HN 0.755 nan 8.280 nan 0.000 0.530 341 A N 4.217 126.688 122.820 -0.581 0.000 2.337 341 A HA 0.752 5.038 4.320 -0.056 0.000 0.329 341 A C -1.406 175.690 177.584 -0.813 0.000 1.146 341 A CA -0.435 51.270 52.037 -0.552 0.000 0.800 341 A CB 0.577 19.409 19.000 -0.281 0.000 1.220 341 A HN 0.452 nan 8.150 nan 0.000 0.472 342 L N 0.277 121.108 121.223 -0.652 0.000 2.322 342 L HA 0.852 5.159 4.340 -0.056 0.000 0.252 342 L C 0.169 176.836 176.870 -0.337 0.000 1.055 342 L CA -0.412 54.078 54.840 -0.583 0.000 0.849 342 L CB 1.924 43.602 42.059 -0.635 0.000 1.446 342 L HN 0.816 nan 8.230 nan 0.000 0.416 343 A N 0.140 122.882 122.820 -0.131 0.000 2.331 343 A HA 0.766 5.052 4.320 -0.056 0.000 0.320 343 A C -0.810 176.740 177.584 -0.057 0.000 1.138 343 A CA -0.640 51.395 52.037 -0.005 0.000 0.790 343 A CB 1.167 20.354 19.000 0.312 0.000 1.206 343 A HN 0.367 nan 8.150 nan 0.000 0.470 344 V N 3.023 122.879 119.914 -0.097 0.000 2.637 344 V HA 0.105 4.191 4.120 -0.056 0.000 0.296 344 V C 0.986 176.978 176.094 -0.171 0.000 1.046 344 V CA 0.279 62.539 62.300 -0.066 0.000 1.066 344 V CB 1.392 33.230 31.823 0.024 0.000 0.968 344 V HN 0.730 nan 8.190 nan 0.000 0.483 345 V N 3.144 122.926 119.914 -0.221 0.000 3.570 345 V HA 0.557 4.643 4.120 -0.056 0.000 0.257 345 V C 0.944 176.911 176.094 -0.212 0.000 1.272 345 V CA 1.183 63.228 62.300 -0.425 0.000 1.079 345 V CB 0.093 31.521 31.823 -0.658 0.000 0.829 345 V HN 1.144 nan 8.190 nan 0.000 0.454 346 G N 0.793 109.534 108.800 -0.099 0.000 2.441 346 G HA2 0.157 4.084 3.960 -0.056 0.000 0.222 346 G HA3 0.157 4.084 3.960 -0.056 0.000 0.222 346 G C -1.838 173.052 174.900 -0.016 0.000 1.254 346 G CA 0.027 45.088 45.100 -0.066 0.000 0.959 346 G HN 0.381 nan 8.290 nan 0.000 0.474 347 N N -0.079 118.603 118.700 -0.031 0.000 2.708 347 N HA 0.788 5.494 4.740 -0.056 0.000 0.257 347 N C -0.747 174.827 175.510 0.107 0.000 1.373 347 N CA 0.027 53.105 53.050 0.047 0.000 0.843 347 N CB 1.896 40.298 38.487 -0.143 0.000 1.503 347 N HN 1.996 nan 8.380 nan 0.000 0.504 348 A N 0.149 123.157 122.820 0.314 0.000 2.612 348 A HA 0.594 4.880 4.320 -0.056 0.000 0.293 348 A C -1.510 176.312 177.584 0.396 0.000 1.075 348 A CA -0.831 51.383 52.037 0.295 0.000 0.680 348 A CB 1.666 20.732 19.000 0.109 0.000 1.279 348 A HN 0.683 nan 8.150 nan 0.000 0.411 349 K N 1.338 121.949 120.400 0.351 0.000 2.293 349 K HA 0.700 4.986 4.320 -0.056 0.000 0.267 349 K C -1.570 175.103 176.600 0.122 0.000 1.010 349 K CA -0.253 56.146 56.287 0.186 0.000 0.875 349 K CB 0.481 33.084 32.500 0.171 0.000 1.106 349 K HN 0.567 nan 8.250 nan 0.000 0.450 350 I N 4.525 125.138 120.570 0.072 0.000 2.439 350 I HA 0.199 4.336 4.170 -0.056 0.000 0.283 350 I C -0.451 175.685 176.117 0.031 0.000 1.023 350 I CA -0.924 60.407 61.300 0.053 0.000 1.100 350 I CB 1.640 39.672 38.000 0.053 0.000 1.238 350 I HN 0.738 nan 8.210 nan 0.000 0.445 351 N N 4.726 123.442 118.700 0.027 0.000 2.754 351 N HA -0.219 4.488 4.740 -0.056 0.000 0.248 351 N C -0.144 175.370 175.510 0.005 0.000 1.093 351 N CA 1.195 54.254 53.050 0.016 0.000 0.699 351 N CB -0.987 37.508 38.487 0.014 0.000 1.016 351 N HN 0.866 nan 8.380 nan 0.000 0.552 352 D N -2.040 118.362 120.400 0.003 0.000 2.839 352 D HA -0.161 4.445 4.640 -0.056 0.000 0.194 352 D C -0.219 176.054 176.300 -0.044 0.000 0.988 352 D CA 1.276 55.266 54.000 -0.016 0.000 1.009 352 D CB -0.906 39.885 40.800 -0.016 0.000 1.067 352 D HN 0.662 nan 8.370 nan 0.000 0.444 353 Q N 0.381 120.157 119.800 -0.040 0.000 2.342 353 Q HA 0.474 4.780 4.340 -0.056 0.000 0.267 353 Q C -0.284 175.650 176.000 -0.110 0.000 1.038 353 Q CA -0.579 55.181 55.803 -0.071 0.000 0.832 353 Q CB 2.035 30.753 28.738 -0.033 0.000 1.323 353 Q HN 0.069 nan 8.270 nan 0.000 0.448 354 E N 2.511 122.567 120.200 -0.239 0.000 2.360 354 E HA 0.166 4.482 4.350 -0.056 0.000 0.269 354 E C -0.577 175.973 176.600 -0.083 0.000 1.022 354 E CA 0.012 56.153 56.400 -0.432 0.000 0.887 354 E CB 0.635 29.793 29.700 -0.903 0.000 0.990 354 E HN 0.148 nan 8.360 nan 0.000 0.426 355 K N 2.519 122.999 120.400 0.134 0.000 2.477 355 K HA 0.481 4.768 4.320 -0.056 0.000 0.255 355 K C -0.669 176.118 176.600 0.312 0.000 0.952 355 K CA -0.708 55.701 56.287 0.204 0.000 0.826 355 K CB 1.811 34.408 32.500 0.161 0.000 1.331 355 K HN 0.379 nan 8.250 nan 0.000 0.437 356 L N 2.481 123.864 121.223 0.268 0.000 2.334 356 L HA 0.585 4.891 4.340 -0.056 0.000 0.275 356 L C 0.064 177.086 176.870 0.254 0.000 1.036 356 L CA -1.078 53.920 54.840 0.264 0.000 0.807 356 L CB 0.978 43.224 42.059 0.311 0.000 1.231 356 L HN 0.409 nan 8.230 nan 0.000 0.438 357 I N 2.233 122.908 120.570 0.174 0.000 2.412 357 I HA 0.408 4.544 4.170 -0.056 0.000 0.296 357 I C -0.847 175.338 176.117 0.112 0.000 0.987 357 I CA -0.669 60.688 61.300 0.096 0.000 1.180 357 I CB 1.484 39.479 38.000 -0.008 0.000 1.340 357 I HN 0.493 nan 8.210 nan 0.000 0.455 358 Y N 3.777 124.044 120.300 -0.056 0.000 2.615 358 Y HA 0.676 5.193 4.550 -0.055 0.000 0.341 358 Y C -1.871 174.019 175.900 -0.016 0.000 1.089 358 Y CA -1.544 56.493 58.100 -0.106 0.000 1.049 358 Y CB 1.223 39.572 38.460 -0.185 0.000 1.296 358 Y HN 0.597 nan 8.280 nan 0.000 0.470 359 W N 4.069 125.303 121.300 -0.110 0.000 2.619 359 W HA 0.517 5.141 4.660 -0.060 0.000 0.327 359 W C -1.651 174.830 176.519 -0.063 0.000 1.027 359 W CA -1.284 55.993 57.345 -0.112 0.000 1.233 359 W CB 1.620 31.103 29.460 0.038 0.000 1.370 359 W HN 0.687 nan 8.180 nan 0.000 0.453 360 N N 7.249 125.559 118.700 -0.650 0.000 2.419 360 N HA 0.321 5.027 4.740 -0.056 0.000 0.264 360 N C -1.809 172.842 175.510 -1.432 0.000 1.031 360 N CA -2.216 50.321 53.050 -0.854 0.000 0.951 360 N CB 2.197 40.376 38.487 -0.513 0.000 1.101 360 N HN 0.157 nan 8.380 nan 0.000 0.488 361 P HA -0.073 nan 4.420 nan 0.000 0.220 361 P C 0.690 177.572 177.300 -0.697 0.000 1.144 361 P CA 0.985 63.188 63.100 -1.494 0.000 0.800 361 P CB 0.035 31.157 31.700 -0.964 0.000 0.772 362 W N -0.251 120.716 121.300 -0.556 0.000 2.525 362 W HA 0.007 4.638 4.660 -0.049 0.000 0.259 362 W C 0.179 176.537 176.519 -0.268 0.000 1.253 362 W CA 0.355 57.463 57.345 -0.395 0.000 1.262 362 W CB -1.182 28.157 29.460 -0.201 0.000 1.122 362 W HN 0.067 nan 8.180 nan 0.000 0.607 363 D N -1.259 119.119 120.400 -0.038 0.000 2.299 363 D HA 0.195 4.801 4.640 -0.056 0.000 0.243 363 D C 1.054 177.507 176.300 0.255 0.000 0.982 363 D CA -0.165 53.887 54.000 0.087 0.000 0.924 363 D CB 1.367 42.194 40.800 0.045 0.000 1.238 363 D HN -0.217 nan 8.370 nan 0.000 0.484 364 T N -2.703 111.976 114.554 0.208 0.000 3.223 364 T HA 0.254 4.570 4.350 -0.056 0.000 0.259 364 T C 0.240 175.052 174.700 0.187 0.000 1.015 364 T CA -0.398 61.837 62.100 0.225 0.000 0.908 364 T CB -0.249 68.703 68.868 0.140 0.000 1.054 364 T HN 0.537 nan 8.240 nan 0.000 0.567 365 E N 0.396 120.728 120.200 0.220 0.000 2.445 365 E HA 0.567 4.884 4.350 -0.056 0.000 0.279 365 E C -1.345 175.360 176.600 0.174 0.000 1.018 365 E CA -1.265 55.218 56.400 0.139 0.000 0.816 365 E CB 0.923 30.660 29.700 0.062 0.000 1.356 365 E HN 0.103 nan 8.360 nan 0.000 0.462 366 L N 0.757 122.024 121.223 0.073 0.000 2.439 366 L HA 0.516 4.823 4.340 -0.056 0.000 0.259 366 L C 0.016 176.788 176.870 -0.163 0.000 1.129 366 L CA -0.629 54.204 54.840 -0.011 0.000 0.803 366 L CB 1.398 43.435 42.059 -0.038 0.000 1.161 366 L HN 0.575 nan 8.230 nan 0.000 0.462 367 S N 0.584 116.043 115.700 -0.402 0.000 2.632 367 S HA 0.710 5.147 4.470 -0.056 0.000 0.289 367 S C -0.688 173.674 174.600 -0.397 0.000 1.115 367 S CA -0.578 57.298 58.200 -0.540 0.000 0.889 367 S CB 2.260 64.828 63.200 -1.054 0.000 1.116 367 S HN 0.324 nan 8.310 nan 0.000 0.486 368 I N 1.853 122.353 120.570 -0.117 0.000 2.465 368 I HA 0.484 4.620 4.170 -0.056 0.000 0.291 368 I C -0.671 175.606 176.117 0.267 0.000 1.014 368 I CA -0.527 60.826 61.300 0.090 0.000 1.093 368 I CB 1.949 39.987 38.000 0.064 0.000 1.267 368 I HN 0.416 nan 8.210 nan 0.000 0.431 369 Q N 4.429 124.432 119.800 0.339 0.000 2.340 369 Q HA 0.346 4.652 4.340 -0.056 0.000 0.268 369 Q C -1.421 174.705 176.000 0.211 0.000 1.031 369 Q CA -0.632 55.364 55.803 0.322 0.000 0.804 369 Q CB 1.514 30.471 28.738 0.364 0.000 1.286 369 Q HN 0.420 nan 8.270 nan 0.000 0.448 370 D N 3.069 123.565 120.400 0.160 0.000 2.472 370 D HA 0.116 4.722 4.640 -0.056 0.000 0.248 370 D C 0.565 176.914 176.300 0.081 0.000 1.174 370 D CA 0.682 54.743 54.000 0.102 0.000 0.883 370 D CB 1.168 42.017 40.800 0.082 0.000 1.149 370 D HN 0.712 nan 8.370 nan 0.000 0.488 371 A N 3.367 126.228 122.820 0.069 0.000 2.024 371 A HA -0.212 4.075 4.320 -0.056 0.000 0.220 371 A C 1.380 178.951 177.584 -0.021 0.000 1.164 371 A CA 1.464 53.532 52.037 0.051 0.000 0.643 371 A CB -0.325 18.736 19.000 0.101 0.000 0.806 371 A HN 0.653 nan 8.150 nan 0.000 0.451 372 D N -1.335 119.054 120.400 -0.018 0.000 2.324 372 D HA 0.212 4.818 4.640 -0.056 0.000 0.235 372 D C 0.352 176.633 176.300 -0.032 0.000 1.095 372 D CA 0.598 54.578 54.000 -0.033 0.000 0.871 372 D CB -0.095 40.692 40.800 -0.023 0.000 0.906 372 D HN 0.133 nan 8.370 nan 0.000 0.522 373 S N -0.617 115.066 115.700 -0.028 0.000 2.557 373 S HA 0.401 4.837 4.470 -0.056 0.000 0.291 373 S C 0.478 175.059 174.600 -0.031 0.000 1.116 373 S CA -0.542 57.651 58.200 -0.011 0.000 0.992 373 S CB 1.372 64.594 63.200 0.037 0.000 1.028 373 S HN 0.139 nan 8.310 nan 0.000 0.484 374 S N 3.938 119.620 115.700 -0.030 0.000 2.556 374 S HA 0.230 4.667 4.470 -0.056 0.000 0.216 374 S C 0.214 174.851 174.600 0.061 0.000 0.970 374 S CA -0.223 57.980 58.200 0.004 0.000 0.912 374 S CB -0.280 62.912 63.200 -0.013 0.000 0.790 374 S HN 0.558 nan 8.310 nan 0.000 0.504 375 L N 2.749 123.976 121.223 0.006 0.000 2.268 375 L HA 0.518 4.824 4.340 -0.056 0.000 0.289 375 L C -0.801 175.948 176.870 -0.201 0.000 1.064 375 L CA -0.543 54.252 54.840 -0.075 0.000 0.824 375 L CB 0.524 42.526 42.059 -0.095 0.000 1.202 375 L HN 0.263 nan 8.230 nan 0.000 0.433 376 L N 5.501 126.639 121.223 -0.142 0.000 2.276 376 L HA 0.339 4.645 4.340 -0.056 0.000 0.286 376 L C -0.158 176.624 176.870 -0.147 0.000 1.061 376 L CA -0.423 54.335 54.840 -0.137 0.000 0.807 376 L CB 0.524 42.497 42.059 -0.142 0.000 1.177 376 L HN 0.497 nan 8.230 nan 0.000 0.429 377 H N 5.434 124.606 119.070 0.171 0.000 2.680 377 H HA 0.341 4.862 4.556 -0.057 0.000 0.260 377 H C -0.031 175.405 175.328 0.180 0.000 1.328 377 H CA -0.350 55.799 56.048 0.168 0.000 1.269 377 H CB 0.481 30.324 29.762 0.135 0.000 1.446 377 H HN 0.425 nan 8.280 nan 0.000 0.527 378 L N 1.419 122.799 121.223 0.261 0.000 2.475 378 L HA 0.104 4.410 4.340 -0.056 0.000 0.253 378 L C 1.257 178.287 176.870 0.267 0.000 1.198 378 L CA -0.457 54.505 54.840 0.204 0.000 0.814 378 L CB 0.520 42.615 42.059 0.059 0.000 1.134 378 L HN 0.485 nan 8.230 nan 0.000 0.478 379 S N -0.560 115.306 115.700 0.276 0.000 2.587 379 S HA 0.156 4.592 4.470 -0.056 0.000 0.260 379 S C 0.179 175.038 174.600 0.431 0.000 1.353 379 S CA -0.390 57.949 58.200 0.232 0.000 0.995 379 S CB 0.139 63.432 63.200 0.155 0.000 0.912 379 S HN 0.531 nan 8.310 nan 0.000 0.568 380 F N -0.059 119.971 119.950 0.135 0.000 3.057 380 F HA -0.241 4.251 4.527 -0.058 0.000 0.287 380 F C 0.931 176.794 175.800 0.105 0.000 0.834 380 F CA 0.801 58.848 58.000 0.077 0.000 1.147 380 F CB -2.610 36.386 39.000 -0.008 0.000 1.245 380 F HN 1.002 nan 8.300 nan 0.000 0.509 381 N N 0.200 119.033 118.700 0.222 0.000 2.740 381 N HA -0.241 4.465 4.740 -0.056 0.000 0.248 381 N C -0.778 174.879 175.510 0.244 0.000 1.062 381 N CA 0.390 53.555 53.050 0.192 0.000 0.704 381 N CB -0.213 38.352 38.487 0.130 0.000 0.968 381 N HN 0.255 nan 8.380 nan 0.000 0.547 382 R N 1.393 122.095 120.500 0.336 0.000 2.387 382 R HA 0.338 4.644 4.340 -0.056 0.000 0.314 382 R C -0.877 175.665 176.300 0.403 0.000 0.958 382 R CA -0.501 55.832 56.100 0.388 0.000 0.846 382 R CB 1.168 31.826 30.300 0.595 0.000 1.147 382 R HN 0.142 nan 8.270 nan 0.000 0.447 383 D N 2.067 122.642 120.400 0.292 0.000 2.168 383 D HA 0.348 4.954 4.640 -0.056 0.000 0.246 383 D C -0.528 175.888 176.300 0.192 0.000 1.050 383 D CA -0.005 54.134 54.000 0.232 0.000 0.857 383 D CB 1.000 41.885 40.800 0.142 0.000 1.169 383 D HN 0.242 nan 8.370 nan 0.000 0.453 384 Y N 0.504 120.812 120.300 0.013 0.000 2.536 384 Y HA 0.266 4.780 4.550 -0.061 0.000 0.347 384 Y C 0.515 176.426 175.900 0.018 0.000 1.000 384 Y CA -0.944 57.173 58.100 0.029 0.000 1.051 384 Y CB 1.649 40.108 38.460 -0.001 0.000 1.259 384 Y HN 0.217 nan 8.280 nan 0.000 0.468 385 N N 1.691 120.499 118.700 0.179 0.000 2.426 385 N HA 0.034 4.740 4.740 -0.056 0.000 0.275 385 N C -1.301 174.374 175.510 0.276 0.000 1.019 385 N CA -0.407 52.754 53.050 0.184 0.000 0.941 385 N CB 0.664 39.242 38.487 0.151 0.000 1.123 385 N HN 0.656 nan 8.380 nan 0.000 0.486 386 W N 7.228 128.521 121.300 -0.012 0.000 2.507 386 W HA 0.108 4.780 4.660 0.020 0.000 0.334 386 W C -0.289 176.208 176.519 -0.038 0.000 1.165 386 W CA -0.899 56.383 57.345 -0.105 0.000 1.460 386 W CB -0.512 28.848 29.460 -0.167 0.000 1.404 386 W HN 0.591 nan 8.180 nan 0.000 0.435 387 Y N 3.750 124.269 120.300 0.364 0.000 2.497 387 Y HA 0.568 5.084 4.550 -0.057 0.000 0.265 387 Y C 0.841 176.878 175.900 0.228 0.000 1.111 387 Y CA 0.233 58.459 58.100 0.210 0.000 1.288 387 Y CB -0.224 38.321 38.460 0.140 0.000 1.082 387 Y HN 0.278 nan 8.280 nan 0.000 0.536 388 G N -0.647 108.217 108.800 0.107 0.000 2.441 388 G HA2 0.507 4.433 3.960 -0.056 0.000 0.294 388 G HA3 0.507 4.433 3.960 -0.056 0.000 0.294 388 G C -1.709 173.268 174.900 0.128 0.000 1.393 388 G CA -0.589 44.555 45.100 0.073 0.000 0.796 388 G HN 0.121 nan 8.290 nan 0.000 0.494 389 S N -0.445 115.246 115.700 -0.015 0.000 2.579 389 S HA 0.724 5.160 4.470 -0.056 0.000 0.272 389 S C -0.811 173.817 174.600 0.046 0.000 1.141 389 S CA -0.788 57.464 58.200 0.086 0.000 0.843 389 S CB 1.784 65.089 63.200 0.174 0.000 1.122 389 S HN 0.566 nan 8.310 nan 0.000 0.468 390 M N 2.594 122.266 119.600 0.119 0.000 2.114 390 M HA 0.513 4.959 4.480 -0.056 0.000 0.332 390 M C -1.095 175.254 176.300 0.081 0.000 1.014 390 M CA -0.162 55.225 55.300 0.145 0.000 0.956 390 M CB 0.410 33.194 32.600 0.306 0.000 1.551 390 M HN 0.553 nan 8.290 nan 0.000 0.427 391 I N 1.372 121.825 120.570 -0.194 0.000 2.404 391 I HA 0.656 4.792 4.170 -0.056 0.000 0.293 391 I C 0.885 176.801 176.117 -0.335 0.000 0.992 391 I CA -0.248 60.901 61.300 -0.251 0.000 1.149 391 I CB 2.067 39.822 38.000 -0.408 0.000 1.315 391 I HN 0.940 nan 8.210 nan 0.000 0.446 392 G N 3.845 112.521 108.800 -0.206 0.000 2.559 392 G HA2 -0.151 3.775 3.960 -0.056 0.000 0.202 392 G HA3 -0.151 3.775 3.960 -0.056 0.000 0.202 392 G C -0.146 174.582 174.900 -0.286 0.000 0.992 392 G CA -0.671 44.291 45.100 -0.230 0.000 0.764 392 G HN 0.456 nan 8.290 nan 0.000 0.525 393 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 393 Y HA 0.000 4.514 4.550 -0.059 0.000 0.201 393 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 393 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 393 Y HN 0.000 nan 8.280 nan 0.000 0.758