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 1xlt_1_F DATA FIRST_RESID 292 DATA SEQUENCE HMAGSAEDAA FIMKNASKVI IVPGYGMAVA QAQHALREMA DVLKKEGVEV DATA SEQUENCE SYAIHPVAGR MPGHMNVLLA EANVPYDEVF ELEEINSSFQ TADVAFVIGA DATA SEQUENCE NDVTNPAAKT DPSSPIYGMP ILDVEKAGTV LFIKRSMASG YAGVENELFF DATA SEQUENCE RNNTMMLFGD AKKMTEQIVQ AMN 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 292 H HA 0.000 nan 4.556 nan 0.000 0.296 292 H C 0.000 175.431 175.328 0.172 0.000 0.993 292 H CA 0.000 56.225 56.048 0.295 0.000 1.023 292 H CB 0.000 30.001 29.762 0.398 0.000 1.292 293 M N 0.957 120.464 119.600 -0.155 0.000 2.874 293 M HA -0.067 4.413 4.480 -0.000 0.000 0.188 293 M C -0.112 176.145 176.300 -0.073 0.000 1.052 293 M CA 0.835 56.089 55.300 -0.076 0.000 0.698 293 M CB -1.623 31.002 32.600 0.041 0.000 1.407 293 M HN 0.591 nan 8.290 nan 0.000 0.786 294 A N 0.321 123.093 122.820 -0.079 0.000 2.387 294 A HA 0.804 5.123 4.320 -0.000 0.000 0.251 294 A C 0.926 178.472 177.584 -0.063 0.000 1.113 294 A CA 0.602 52.584 52.037 -0.091 0.000 0.794 294 A CB 0.178 19.202 19.000 0.040 0.000 1.069 294 A HN 1.053 nan 8.150 nan 0.000 0.506 295 G N -1.636 107.125 108.800 -0.065 0.000 2.827 295 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 295 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 295 G C -0.499 174.404 174.900 0.006 0.000 1.362 295 G CA 0.310 45.397 45.100 -0.020 0.000 0.809 295 G HN 1.687 nan 8.290 nan 0.000 0.522 296 S N -1.992 113.726 115.700 0.030 0.000 2.740 296 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 296 S C 1.330 175.958 174.600 0.048 0.000 1.147 296 S CA 0.406 58.631 58.200 0.043 0.000 0.871 296 S CB 1.384 64.617 63.200 0.056 0.000 1.173 296 S HN 1.703 nan 8.310 nan 0.000 0.510 297 A N 0.998 123.844 122.820 0.044 0.000 1.908 297 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 297 A C 2.069 179.669 177.584 0.027 0.000 1.181 297 A CA 1.738 53.797 52.037 0.036 0.000 0.627 297 A CB -1.042 17.974 19.000 0.025 0.000 0.818 297 A HN 0.868 nan 8.150 nan 0.000 0.445 298 E N 1.021 121.247 120.200 0.043 0.000 2.017 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 298 E C 1.342 178.030 176.600 0.147 0.000 0.997 298 E CA 1.395 57.825 56.400 0.050 0.000 0.804 298 E CB -1.041 28.753 29.700 0.157 0.000 0.757 298 E HN 0.585 nan 8.360 nan 0.000 0.448 299 D N 1.917 122.435 120.400 0.197 0.000 2.157 299 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 299 D C 1.946 178.347 176.300 0.169 0.000 1.004 299 D CA 2.169 56.297 54.000 0.213 0.000 0.854 299 D CB -0.585 40.284 40.800 0.115 0.000 0.936 299 D HN 0.317 nan 8.370 nan 0.000 0.446 300 A N 1.020 123.903 122.820 0.105 0.000 1.883 300 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 300 A C 2.368 179.984 177.584 0.053 0.000 1.186 300 A CA 2.658 54.755 52.037 0.099 0.000 0.624 300 A CB -0.910 18.163 19.000 0.122 0.000 0.822 300 A HN 0.269 nan 8.150 nan 0.000 0.444 301 A N -1.028 121.776 122.820 -0.027 0.000 1.865 301 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 301 A C 1.941 179.445 177.584 -0.134 0.000 1.191 301 A CA 1.734 53.682 52.037 -0.148 0.000 0.623 301 A CB -0.834 17.983 19.000 -0.306 0.000 0.826 301 A HN 0.459 nan 8.150 nan 0.000 0.444 302 F N -0.053 119.901 119.950 0.007 0.000 2.216 302 F HA -0.077 4.449 4.527 -0.000 0.000 0.300 302 F C 2.115 177.918 175.800 0.004 0.000 1.085 302 F CA 0.985 58.987 58.000 0.004 0.000 1.326 302 F CB -0.423 38.580 39.000 0.006 0.000 1.027 302 F HN 0.131 nan 8.300 nan 0.000 0.497 303 I N -1.044 119.640 120.570 0.190 0.000 2.353 303 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 303 I C 2.031 178.190 176.117 0.070 0.000 1.119 303 I CA 1.372 62.742 61.300 0.116 0.000 1.417 303 I CB -0.296 37.764 38.000 0.099 0.000 1.078 303 I HN 0.130 nan 8.210 nan 0.000 0.421 304 M N -0.599 119.025 119.600 0.040 0.000 2.615 304 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 304 M C 2.099 178.387 176.300 -0.020 0.000 1.198 304 M CA 0.517 55.814 55.300 -0.005 0.000 1.165 304 M CB 0.010 32.577 32.600 -0.054 0.000 1.310 304 M HN -0.093 nan 8.290 nan 0.000 0.494 305 K N 0.857 121.245 120.400 -0.021 0.000 2.360 305 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 305 K C 1.153 177.757 176.600 0.007 0.000 1.046 305 K CA 1.089 57.359 56.287 -0.027 0.000 0.940 305 K CB 0.110 32.580 32.500 -0.051 0.000 0.748 305 K HN 0.332 nan 8.250 nan 0.000 0.465 306 N N -0.104 118.616 118.700 0.033 0.000 2.322 306 N HA 0.055 4.795 4.740 -0.000 0.000 0.181 306 N C -0.063 175.461 175.510 0.022 0.000 1.088 306 N CA 0.302 53.376 53.050 0.040 0.000 0.885 306 N CB 0.484 39.013 38.487 0.069 0.000 1.013 306 N HN 0.104 nan 8.380 nan 0.000 0.472 307 A N 0.553 123.381 122.820 0.013 0.000 2.507 307 A HA 0.156 4.475 4.320 -0.000 0.000 0.235 307 A C 1.409 178.990 177.584 -0.006 0.000 1.070 307 A CA 0.169 52.209 52.037 0.004 0.000 0.768 307 A CB 0.473 19.472 19.000 -0.002 0.000 1.011 307 A HN 0.158 nan 8.150 nan 0.000 0.502 308 S N 0.159 115.855 115.700 -0.006 0.000 2.452 308 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 308 S C 0.821 175.409 174.600 -0.020 0.000 1.057 308 S CA 1.031 59.225 58.200 -0.011 0.000 0.949 308 S CB -0.180 63.016 63.200 -0.007 0.000 0.836 308 S HN 0.727 nan 8.310 nan 0.000 0.518 309 K N 1.096 121.482 120.400 -0.023 0.000 2.471 309 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 309 K C -1.921 174.657 176.600 -0.037 0.000 0.938 309 K CA -0.565 55.699 56.287 -0.037 0.000 0.796 309 K CB 1.972 34.446 32.500 -0.043 0.000 1.161 309 K HN 0.109 nan 8.250 nan 0.000 0.425 310 V N 5.568 125.449 119.914 -0.056 0.000 2.735 310 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 310 V C -0.564 175.482 176.094 -0.081 0.000 1.061 310 V CA -0.825 61.441 62.300 -0.058 0.000 0.913 310 V CB 1.917 33.686 31.823 -0.091 0.000 1.005 310 V HN 0.700 nan 8.190 nan 0.000 0.428 311 I N 5.052 125.601 120.570 -0.036 0.000 2.448 311 I HA 0.447 4.616 4.170 -0.000 0.000 0.281 311 I C -0.515 175.602 176.117 -0.001 0.000 1.027 311 I CA -0.330 60.945 61.300 -0.042 0.000 1.111 311 I CB 1.613 39.610 38.000 -0.005 0.000 1.236 311 I HN 0.422 nan 8.210 nan 0.000 0.452 312 I N 6.521 127.002 120.570 -0.149 0.000 2.471 312 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 312 I C 0.010 176.152 176.117 0.041 0.000 1.079 312 I CA -0.269 60.966 61.300 -0.109 0.000 1.398 312 I CB 1.098 38.772 38.000 -0.543 0.000 1.403 312 I HN 0.258 nan 8.210 nan 0.000 0.530 313 V N 9.155 129.128 119.914 0.099 0.000 2.250 313 V HA 0.226 4.346 4.120 -0.000 0.000 0.268 313 V C -2.078 174.072 176.094 0.092 0.000 1.043 313 V CA -1.436 60.932 62.300 0.114 0.000 0.814 313 V CB 0.832 32.690 31.823 0.059 0.000 1.072 313 V HN 0.598 nan 8.190 nan 0.000 0.451 314 P HA 0.244 nan 4.420 nan 0.000 0.279 314 P C 0.358 177.709 177.300 0.084 0.000 1.318 314 P CA 0.456 63.628 63.100 0.119 0.000 0.819 314 P CB 1.556 33.360 31.700 0.173 0.000 0.927 315 G N 2.568 111.400 108.800 0.054 0.000 2.532 315 G HA2 0.015 3.975 3.960 -0.000 0.000 0.291 315 G HA3 0.015 3.975 3.960 -0.000 0.000 0.291 315 G C 0.295 175.227 174.900 0.055 0.000 1.349 315 G CA -0.456 44.684 45.100 0.066 0.000 1.038 315 G HN 0.360 nan 8.290 nan 0.000 0.518 316 Y N 0.618 120.886 120.300 -0.054 0.000 2.207 316 Y HA -0.110 4.439 4.550 -0.000 0.000 0.287 316 Y C 2.576 178.433 175.900 -0.072 0.000 1.156 316 Y CA 1.994 60.031 58.100 -0.106 0.000 1.182 316 Y CB -0.574 37.863 38.460 -0.038 0.000 0.979 316 Y HN 0.392 nan 8.280 nan 0.000 0.521 317 G N 0.340 109.038 108.800 -0.170 0.000 2.462 317 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.220 317 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.220 317 G C 1.741 176.523 174.900 -0.197 0.000 1.121 317 G CA 0.905 45.864 45.100 -0.235 0.000 0.758 317 G HN 0.508 nan 8.290 nan 0.000 0.559 318 M N 0.784 120.307 119.600 -0.128 0.000 2.319 318 M HA 0.113 4.593 4.480 -0.000 0.000 0.265 318 M C 2.587 178.819 176.300 -0.113 0.000 1.068 318 M CA 1.463 56.716 55.300 -0.078 0.000 1.118 318 M CB -0.141 32.449 32.600 -0.018 0.000 1.395 318 M HN 0.282 nan 8.290 nan 0.000 0.435 319 A N -0.242 122.460 122.820 -0.197 0.000 1.898 319 A HA -0.037 4.282 4.320 -0.000 0.000 0.214 319 A C 1.993 179.484 177.584 -0.155 0.000 1.183 319 A CA 1.247 53.184 52.037 -0.166 0.000 0.622 319 A CB -0.881 17.968 19.000 -0.252 0.000 0.824 319 A HN 0.375 nan 8.150 nan 0.000 0.444 320 V N -0.132 119.587 119.914 -0.326 0.000 2.392 320 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 320 V C 2.796 178.825 176.094 -0.109 0.000 1.059 320 V CA 2.103 64.253 62.300 -0.251 0.000 1.051 320 V CB -1.047 30.558 31.823 -0.363 0.000 0.658 320 V HN 0.595 nan 8.190 nan 0.000 0.455 321 A N -2.150 120.613 122.820 -0.095 0.000 2.169 321 A HA 0.091 4.411 4.320 -0.000 0.000 0.210 321 A C 1.006 178.585 177.584 -0.008 0.000 1.168 321 A CA 0.192 52.206 52.037 -0.038 0.000 0.813 321 A CB 0.076 19.057 19.000 -0.032 0.000 0.861 321 A HN 0.508 nan 8.150 nan 0.000 0.481 322 Q N -2.214 117.576 119.800 -0.016 0.000 2.461 322 Q HA -0.219 4.120 4.340 -0.000 0.000 0.298 322 Q C 0.793 176.803 176.000 0.016 0.000 1.399 322 Q CA 0.742 56.550 55.803 0.008 0.000 0.778 322 Q CB -2.360 26.407 28.738 0.049 0.000 1.130 322 Q HN 0.891 nan 8.270 nan 0.000 0.407 323 A N -0.030 122.788 122.820 -0.002 0.000 2.169 323 A HA -0.100 4.220 4.320 -0.000 0.000 0.212 323 A C 1.960 179.538 177.584 -0.010 0.000 1.153 323 A CA 1.039 53.089 52.037 0.023 0.000 0.756 323 A CB 0.009 19.033 19.000 0.040 0.000 0.813 323 A HN 0.597 nan 8.150 nan 0.000 0.471 324 Q N -0.128 119.613 119.800 -0.098 0.000 2.188 324 Q HA -0.319 4.021 4.340 -0.000 0.000 0.217 324 Q C 1.687 177.527 176.000 -0.266 0.000 1.018 324 Q CA 2.324 57.998 55.803 -0.217 0.000 0.910 324 Q CB -0.803 27.702 28.738 -0.389 0.000 0.979 324 Q HN 0.804 nan 8.270 nan 0.000 0.413 325 H N -0.234 118.863 119.070 0.046 0.000 2.384 325 H HA 0.201 4.757 4.556 -0.000 0.000 0.300 325 H C 2.325 177.676 175.328 0.039 0.000 1.057 325 H CA 1.034 57.104 56.048 0.036 0.000 1.370 325 H CB -0.402 29.374 29.762 0.022 0.000 1.417 325 H HN 0.403 nan 8.280 nan 0.000 0.527 326 A N 1.748 124.652 122.820 0.139 0.000 1.873 326 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 326 A C 2.533 180.158 177.584 0.068 0.000 1.193 326 A CA 1.586 53.678 52.037 0.092 0.000 0.629 326 A CB -0.968 18.081 19.000 0.082 0.000 0.826 326 A HN 0.243 nan 8.150 nan 0.000 0.447 327 L N -0.293 120.976 121.223 0.078 0.000 1.971 327 L HA -0.213 4.126 4.340 -0.000 0.000 0.215 327 L C 2.619 179.538 176.870 0.082 0.000 1.072 327 L CA 2.517 57.405 54.840 0.080 0.000 0.758 327 L CB -0.585 41.561 42.059 0.145 0.000 0.889 327 L HN 0.470 nan 8.230 nan 0.000 0.433 328 R N -0.478 120.091 120.500 0.115 0.000 2.105 328 R HA -0.211 4.128 4.340 -0.000 0.000 0.239 328 R C 2.146 178.489 176.300 0.072 0.000 1.135 328 R CA 1.983 58.156 56.100 0.121 0.000 0.967 328 R CB -0.241 30.114 30.300 0.093 0.000 0.861 328 R HN 0.571 nan 8.270 nan 0.000 0.442 329 E N 0.078 120.313 120.200 0.058 0.000 2.058 329 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 329 E C 2.020 178.617 176.600 -0.005 0.000 0.997 329 E CA 1.643 58.061 56.400 0.030 0.000 0.801 329 E CB -0.159 29.561 29.700 0.033 0.000 0.746 329 E HN 0.345 nan 8.360 nan 0.000 0.450 330 M N 0.469 120.051 119.600 -0.030 0.000 2.117 330 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 330 M C 2.266 178.503 176.300 -0.105 0.000 1.065 330 M CA 1.634 56.877 55.300 -0.096 0.000 1.114 330 M CB -0.059 32.436 32.600 -0.176 0.000 1.361 330 M HN 0.126 nan 8.290 nan 0.000 0.408 331 A N -0.032 122.745 122.820 -0.070 0.000 2.070 331 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 331 A C 1.586 179.165 177.584 -0.009 0.000 1.159 331 A CA 1.945 53.956 52.037 -0.043 0.000 0.656 331 A CB -0.732 18.313 19.000 0.074 0.000 0.800 331 A HN 0.551 nan 8.150 nan 0.000 0.453 332 D N -0.647 119.753 120.400 -0.000 0.000 2.234 332 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 332 D C 1.966 178.257 176.300 -0.016 0.000 0.962 332 D CA 1.021 55.022 54.000 0.003 0.000 0.855 332 D CB 0.057 40.862 40.800 0.009 0.000 0.951 332 D HN 0.253 nan 8.370 nan 0.000 0.500 333 V N 0.642 120.535 119.914 -0.035 0.000 2.488 333 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 333 V C 2.295 178.359 176.094 -0.050 0.000 1.046 333 V CA 0.782 63.056 62.300 -0.044 0.000 1.053 333 V CB -0.104 31.684 31.823 -0.058 0.000 0.679 333 V HN 0.104 nan 8.190 nan 0.000 0.458 334 L N -0.105 121.078 121.223 -0.066 0.000 2.044 334 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 334 L C 2.356 179.201 176.870 -0.041 0.000 1.075 334 L CA 1.776 56.576 54.840 -0.067 0.000 0.747 334 L CB -0.891 41.108 42.059 -0.100 0.000 0.903 334 L HN 0.214 nan 8.230 nan 0.000 0.435 335 K N -0.499 119.884 120.400 -0.028 0.000 2.097 335 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 335 K C 2.140 178.735 176.600 -0.009 0.000 1.049 335 K CA 1.174 57.456 56.287 -0.010 0.000 0.933 335 K CB -0.082 32.423 32.500 0.008 0.000 0.717 335 K HN 0.026 nan 8.250 nan 0.000 0.442 336 K N 1.753 122.146 120.400 -0.013 0.000 2.032 336 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 336 K C 1.323 177.916 176.600 -0.012 0.000 1.048 336 K CA 1.562 57.842 56.287 -0.012 0.000 0.927 336 K CB 0.036 32.527 32.500 -0.015 0.000 0.712 336 K HN 0.006 nan 8.250 nan 0.000 0.441 337 E N -0.374 119.816 120.200 -0.018 0.000 2.416 337 E HA 0.087 4.437 4.350 -0.000 0.000 0.189 337 E C 0.487 177.079 176.600 -0.012 0.000 1.091 337 E CA 0.701 57.092 56.400 -0.016 0.000 0.889 337 E CB -0.125 29.562 29.700 -0.021 0.000 1.015 337 E HN 0.569 nan 8.360 nan 0.000 0.479 338 G N 0.856 109.650 108.800 -0.011 0.000 2.176 338 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 338 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 338 G C 0.288 175.181 174.900 -0.012 0.000 1.024 338 G CA 0.346 45.441 45.100 -0.008 0.000 0.755 338 G HN 0.192 nan 8.290 nan 0.000 0.507 339 V N 0.036 119.939 119.914 -0.019 0.000 2.539 339 V HA 0.454 4.574 4.120 -0.000 0.000 0.292 339 V C 0.758 176.838 176.094 -0.025 0.000 1.045 339 V CA -0.725 61.559 62.300 -0.026 0.000 0.945 339 V CB 1.906 33.704 31.823 -0.041 0.000 0.993 339 V HN 0.416 nan 8.190 nan 0.000 0.464 340 E N 2.503 122.687 120.200 -0.027 0.000 2.289 340 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 340 E C -1.327 175.251 176.600 -0.037 0.000 1.032 340 E CA -0.209 56.177 56.400 -0.024 0.000 0.854 340 E CB 1.415 31.096 29.700 -0.031 0.000 1.046 340 E HN 0.487 nan 8.360 nan 0.000 0.409 341 V N 3.099 123.004 119.914 -0.015 0.000 2.823 341 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 341 V C -0.706 175.411 176.094 0.039 0.000 1.072 341 V CA -0.570 61.712 62.300 -0.031 0.000 0.937 341 V CB 2.107 33.913 31.823 -0.030 0.000 1.013 341 V HN 0.831 nan 8.190 nan 0.000 0.430 342 S N 2.531 118.227 115.700 -0.007 0.000 2.547 342 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 342 S C -1.834 172.828 174.600 0.102 0.000 1.150 342 S CA -0.859 57.437 58.200 0.159 0.000 0.850 342 S CB 1.360 64.503 63.200 -0.094 0.000 1.118 342 S HN 0.413 nan 8.310 nan 0.000 0.461 343 Y N 0.474 120.905 120.300 0.218 0.000 2.352 343 Y HA 0.705 5.255 4.550 -0.000 0.000 0.339 343 Y C 0.326 176.354 175.900 0.213 0.000 0.992 343 Y CA -0.896 57.312 58.100 0.180 0.000 1.100 343 Y CB 1.985 40.539 38.460 0.158 0.000 1.192 343 Y HN 1.019 nan 8.280 nan 0.000 0.458 344 A N 4.991 127.978 122.820 0.278 0.000 2.838 344 A HA 0.480 4.799 4.320 -0.000 0.000 0.337 344 A C -0.694 177.036 177.584 0.244 0.000 1.383 344 A CA -0.569 51.606 52.037 0.230 0.000 0.985 344 A CB -0.698 18.417 19.000 0.191 0.000 1.157 344 A HN 0.573 nan 8.150 nan 0.000 0.497 345 I N 3.847 124.551 120.570 0.224 0.000 2.483 345 I HA 0.023 4.192 4.170 -0.000 0.000 0.291 345 I C 0.982 177.199 176.117 0.166 0.000 1.112 345 I CA 0.289 61.699 61.300 0.184 0.000 1.350 345 I CB -0.856 37.221 38.000 0.128 0.000 1.419 345 I HN 0.581 nan 8.210 nan 0.000 0.523 346 H N 8.984 128.117 119.070 0.106 0.000 2.790 346 H HA 0.102 4.657 4.556 -0.000 0.000 0.358 346 H C -1.671 173.695 175.328 0.063 0.000 1.103 346 H CA -0.987 55.113 56.048 0.087 0.000 1.426 346 H CB 1.448 31.260 29.762 0.083 0.000 1.424 346 H HN 0.281 nan 8.280 nan 0.000 0.599 347 P HA -0.235 nan 4.420 nan 0.000 0.206 347 P C 1.404 178.760 177.300 0.094 0.000 1.142 347 P CA 2.490 65.529 63.100 -0.102 0.000 0.946 347 P CB -0.083 31.486 31.700 -0.217 0.000 0.777 348 V N -3.878 116.166 119.914 0.216 0.000 3.592 348 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 348 V C 0.879 177.062 176.094 0.149 0.000 1.228 348 V CA 0.053 62.452 62.300 0.164 0.000 1.173 348 V CB -2.013 29.887 31.823 0.129 0.000 0.873 348 V HN 0.089 nan 8.190 nan 0.000 0.476 349 A N 0.904 123.867 122.820 0.238 0.000 2.561 349 A HA 0.525 4.845 4.320 -0.000 0.000 0.251 349 A C 1.245 178.888 177.584 0.098 0.000 1.062 349 A CA 1.079 53.196 52.037 0.134 0.000 0.761 349 A CB -1.040 18.062 19.000 0.170 0.000 0.986 349 A HN 1.907 nan 8.150 nan 0.000 0.510 350 G N 2.045 110.881 108.800 0.060 0.000 2.456 350 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.204 350 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.204 350 G C 0.146 174.980 174.900 -0.110 0.000 1.193 350 G CA -0.022 45.121 45.100 0.072 0.000 1.220 350 G HN 0.910 nan 8.290 nan 0.000 0.565 351 R N -0.043 120.504 120.500 0.078 0.000 2.504 351 R HA 0.329 4.669 4.340 -0.000 0.000 0.396 351 R C 0.364 176.577 176.300 -0.145 0.000 0.896 351 R CA 1.124 57.094 56.100 -0.217 0.000 1.152 351 R CB 0.145 30.197 30.300 -0.412 0.000 1.681 351 R HN 1.100 nan 8.270 nan 0.000 0.537 352 M N -1.995 117.577 119.600 -0.047 0.000 2.605 352 M HA 0.519 4.998 4.480 -0.000 0.000 0.281 352 M C -3.016 173.281 176.300 -0.006 0.000 1.166 352 M CA -1.866 53.386 55.300 -0.080 0.000 0.875 352 M CB 2.131 34.624 32.600 -0.179 0.000 1.732 352 M HN -0.317 nan 8.290 nan 0.000 0.504 353 P HA 0.183 nan 4.420 nan 0.000 0.261 353 P C 0.714 178.031 177.300 0.029 0.000 1.173 353 P CA 1.643 64.747 63.100 0.006 0.000 0.760 353 P CB 0.299 31.993 31.700 -0.011 0.000 0.783 354 G N 1.955 110.785 108.800 0.050 0.000 2.395 354 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.300 354 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.300 354 G C 0.767 175.744 174.900 0.128 0.000 0.998 354 G CA 0.660 45.800 45.100 0.066 0.000 1.046 354 G HN 0.828 nan 8.290 nan 0.000 0.513 355 H N -0.870 118.221 119.070 0.035 0.000 2.448 355 H HA 0.119 4.675 4.556 -0.000 0.000 0.292 355 H C 2.488 177.857 175.328 0.068 0.000 1.035 355 H CA 0.813 56.893 56.048 0.053 0.000 1.349 355 H CB 0.143 29.943 29.762 0.062 0.000 1.425 355 H HN 0.441 nan 8.280 nan 0.000 0.539 356 M N 0.402 120.096 119.600 0.157 0.000 2.334 356 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 356 M C 1.491 177.838 176.300 0.079 0.000 1.082 356 M CA 0.880 56.229 55.300 0.081 0.000 1.141 356 M CB -0.828 31.822 32.600 0.084 0.000 1.380 356 M HN 0.314 nan 8.290 nan 0.000 0.440 357 N N 0.494 119.245 118.700 0.084 0.000 2.084 357 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 357 N C 1.802 177.366 175.510 0.089 0.000 1.030 357 N CA 1.218 54.311 53.050 0.072 0.000 0.849 357 N CB -0.541 37.976 38.487 0.051 0.000 1.012 357 N HN 0.077 nan 8.380 nan 0.000 0.423 358 V N 1.503 121.476 119.914 0.097 0.000 2.219 358 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 358 V C 2.247 178.381 176.094 0.066 0.000 1.053 358 V CA 1.649 64.001 62.300 0.087 0.000 1.009 358 V CB -0.961 30.921 31.823 0.098 0.000 0.636 358 V HN 0.285 nan 8.190 nan 0.000 0.445 359 L N -0.698 120.570 121.223 0.075 0.000 2.013 359 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 359 L C 2.530 179.378 176.870 -0.037 0.000 1.073 359 L CA 1.660 56.514 54.840 0.024 0.000 0.753 359 L CB -0.695 41.382 42.059 0.029 0.000 0.890 359 L HN 0.318 nan 8.230 nan 0.000 0.432 360 L N -0.304 120.902 121.223 -0.028 0.000 2.046 360 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 360 L C 2.871 179.693 176.870 -0.080 0.000 1.077 360 L CA 1.226 56.018 54.840 -0.079 0.000 0.747 360 L CB -0.771 41.220 42.059 -0.114 0.000 0.896 360 L HN 0.267 nan 8.230 nan 0.000 0.432 361 A N -0.440 122.360 122.820 -0.033 0.000 2.019 361 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 361 A C 2.258 179.809 177.584 -0.055 0.000 1.164 361 A CA 1.675 53.673 52.037 -0.065 0.000 0.644 361 A CB -0.427 18.563 19.000 -0.018 0.000 0.805 361 A HN 0.511 nan 8.150 nan 0.000 0.449 362 E N 0.078 120.269 120.200 -0.016 0.000 2.028 362 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 362 E C 1.999 178.648 176.600 0.082 0.000 0.988 362 E CA 0.912 57.332 56.400 0.034 0.000 0.799 362 E CB -0.259 29.476 29.700 0.057 0.000 0.755 362 E HN 0.499 nan 8.360 nan 0.000 0.447 363 A N 0.874 123.696 122.820 0.003 0.000 2.225 363 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 363 A C 0.874 178.494 177.584 0.060 0.000 1.164 363 A CA 0.937 53.003 52.037 0.048 0.000 0.710 363 A CB -0.332 18.539 19.000 -0.214 0.000 0.780 363 A HN 0.552 nan 8.150 nan 0.000 0.473 364 N N -1.287 117.405 118.700 -0.014 0.000 2.862 364 N HA -0.127 4.612 4.740 -0.000 0.000 0.246 364 N C -0.746 174.719 175.510 -0.073 0.000 1.111 364 N CA 0.762 53.781 53.050 -0.051 0.000 0.688 364 N CB -1.338 37.141 38.487 -0.013 0.000 1.018 364 N HN 0.161 nan 8.380 nan 0.000 0.556 365 V N 1.931 121.773 119.914 -0.120 0.000 2.432 365 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 365 V C -1.599 174.407 176.094 -0.146 0.000 1.046 365 V CA -0.985 61.217 62.300 -0.163 0.000 0.945 365 V CB 1.146 32.740 31.823 -0.381 0.000 0.992 365 V HN 0.116 nan 8.190 nan 0.000 0.471 366 P HA -0.081 nan 4.420 nan 0.000 0.263 366 P C 0.561 177.860 177.300 -0.001 0.000 1.168 366 P CA 0.576 63.644 63.100 -0.053 0.000 0.759 366 P CB 0.218 31.914 31.700 -0.007 0.000 0.782 367 Y N 1.576 121.802 120.300 -0.122 0.000 2.403 367 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 367 Y C 1.664 177.440 175.900 -0.205 0.000 1.143 367 Y CA 0.526 58.535 58.100 -0.153 0.000 1.257 367 Y CB 0.111 38.500 38.460 -0.119 0.000 0.984 367 Y HN 0.450 nan 8.280 nan 0.000 0.550 368 D N -0.816 119.571 120.400 -0.021 0.000 2.336 368 D HA -0.048 4.592 4.640 -0.000 0.000 0.228 368 D C 0.438 176.642 176.300 -0.161 0.000 1.120 368 D CA 0.290 54.199 54.000 -0.151 0.000 0.839 368 D CB -0.345 40.420 40.800 -0.058 0.000 0.932 368 D HN 0.400 nan 8.370 nan 0.000 0.509 369 E N -0.320 119.836 120.200 -0.073 0.000 2.562 369 E HA 0.164 4.514 4.350 -0.000 0.000 0.214 369 E C -0.305 176.474 176.600 0.298 0.000 0.979 369 E CA -0.125 56.412 56.400 0.229 0.000 1.002 369 E CB 1.760 31.620 29.700 0.267 0.000 1.048 369 E HN 0.067 nan 8.360 nan 0.000 0.488 370 V N 1.500 121.316 119.914 -0.164 0.000 2.483 370 V HA 0.433 4.552 4.120 -0.000 0.000 0.295 370 V C -0.582 175.278 176.094 -0.390 0.000 1.035 370 V CA -0.399 61.862 62.300 -0.065 0.000 0.896 370 V CB 0.757 32.500 31.823 -0.132 0.000 0.986 370 V HN 0.032 nan 8.190 nan 0.000 0.447 371 F N 1.483 121.452 119.950 0.032 0.000 2.599 371 F HA 0.520 5.047 4.527 -0.000 0.000 0.311 371 F C 0.278 176.073 175.800 -0.009 0.000 1.076 371 F CA -0.985 57.011 58.000 -0.006 0.000 0.937 371 F CB 1.745 40.734 39.000 -0.019 0.000 1.282 371 F HN 0.575 nan 8.300 nan 0.000 0.460 372 E N 2.175 122.461 120.200 0.144 0.000 2.319 372 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 372 E C 0.858 177.498 176.600 0.067 0.000 1.050 372 E CA -0.673 55.766 56.400 0.065 0.000 0.878 372 E CB 2.067 31.770 29.700 0.006 0.000 1.066 372 E HN 0.789 nan 8.360 nan 0.000 0.406 373 L N 1.719 122.957 121.223 0.025 0.000 2.013 373 L HA -0.362 3.978 4.340 -0.000 0.000 0.239 373 L C 2.476 179.363 176.870 0.028 0.000 1.100 373 L CA 2.494 57.350 54.840 0.027 0.000 0.826 373 L CB -0.493 41.529 42.059 -0.061 0.000 0.921 373 L HN 0.823 nan 8.230 nan 0.000 0.445 374 E N -0.381 119.823 120.200 0.006 0.000 2.339 374 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 374 E C 1.534 178.139 176.600 0.010 0.000 1.015 374 E CA 1.676 58.080 56.400 0.007 0.000 0.841 374 E CB -0.528 29.169 29.700 -0.004 0.000 0.754 374 E HN 0.598 nan 8.360 nan 0.000 0.508 375 E N -0.054 120.162 120.200 0.027 0.000 2.465 375 E HA 0.313 4.663 4.350 -0.000 0.000 0.195 375 E C 1.092 177.695 176.600 0.004 0.000 1.028 375 E CA -0.063 56.364 56.400 0.045 0.000 0.899 375 E CB 0.204 29.969 29.700 0.108 0.000 1.032 375 E HN 0.437 nan 8.360 nan 0.000 0.468 376 I N -1.640 118.885 120.570 -0.075 0.000 5.144 376 I HA 0.082 4.252 4.170 -0.000 0.000 0.368 376 I C 0.825 176.734 176.117 -0.347 0.000 1.191 376 I CA 0.091 61.234 61.300 -0.263 0.000 1.502 376 I CB 0.329 38.137 38.000 -0.321 0.000 1.842 376 I HN -0.084 nan 8.210 nan 0.000 0.617 377 N N 1.003 119.619 118.700 -0.139 0.000 2.334 377 N HA -0.205 4.535 4.740 -0.000 0.000 0.187 377 N C 1.723 177.249 175.510 0.028 0.000 1.016 377 N CA 1.880 54.953 53.050 0.038 0.000 0.879 377 N CB 0.005 38.572 38.487 0.133 0.000 0.965 377 N HN 0.377 nan 8.380 nan 0.000 0.438 378 S N -1.630 114.024 115.700 -0.077 0.000 2.446 378 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 378 S C 1.785 176.323 174.600 -0.104 0.000 1.016 378 S CA 0.762 58.932 58.200 -0.051 0.000 0.943 378 S CB -0.190 62.979 63.200 -0.052 0.000 0.786 378 S HN 0.291 nan 8.310 nan 0.000 0.508 379 S N 0.867 116.410 115.700 -0.260 0.000 2.447 379 S HA 0.064 4.534 4.470 -0.000 0.000 0.233 379 S C 1.228 175.698 174.600 -0.217 0.000 1.006 379 S CA 0.766 58.792 58.200 -0.290 0.000 0.957 379 S CB -0.514 62.424 63.200 -0.438 0.000 0.773 379 S HN 0.660 nan 8.310 nan 0.000 0.507 380 F N 2.366 122.281 119.950 -0.058 0.000 2.154 380 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 380 F C 2.703 178.481 175.800 -0.036 0.000 1.087 380 F CA 1.075 59.047 58.000 -0.046 0.000 1.274 380 F CB -0.466 38.513 39.000 -0.036 0.000 1.009 380 F HN 0.269 nan 8.300 nan 0.000 0.485 381 Q N -0.335 119.548 119.800 0.139 0.000 2.030 381 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 381 Q C 2.148 178.174 176.000 0.043 0.000 0.986 381 Q CA 2.153 58.001 55.803 0.075 0.000 0.843 381 Q CB -0.905 27.860 28.738 0.045 0.000 0.904 381 Q HN 0.479 nan 8.270 nan 0.000 0.420 382 T N -1.877 112.685 114.554 0.013 0.000 3.160 382 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 382 T C 0.499 175.195 174.700 -0.007 0.000 1.147 382 T CA 0.133 62.229 62.100 -0.006 0.000 1.064 382 T CB 0.078 68.927 68.868 -0.031 0.000 0.949 382 T HN 0.244 nan 8.240 nan 0.000 0.526 383 A N 1.988 124.820 122.820 0.020 0.000 2.331 383 A HA 0.536 4.855 4.320 -0.000 0.000 0.283 383 A C 0.639 178.248 177.584 0.042 0.000 1.142 383 A CA -0.516 51.538 52.037 0.029 0.000 0.812 383 A CB 0.564 19.619 19.000 0.091 0.000 1.074 383 A HN 0.550 nan 8.150 nan 0.000 0.497 384 D N 0.094 120.510 120.400 0.025 0.000 2.398 384 D HA 0.324 4.964 4.640 -0.000 0.000 0.210 384 D C -0.280 176.038 176.300 0.029 0.000 1.094 384 D CA 0.038 54.053 54.000 0.025 0.000 0.839 384 D CB 0.460 41.270 40.800 0.015 0.000 0.963 384 D HN 0.192 nan 8.370 nan 0.000 0.506 385 V N 0.401 120.336 119.914 0.036 0.000 2.817 385 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 385 V C -1.287 174.844 176.094 0.061 0.000 1.151 385 V CA -1.144 61.182 62.300 0.043 0.000 0.929 385 V CB 1.974 33.822 31.823 0.041 0.000 1.030 385 V HN 0.225 nan 8.190 nan 0.000 0.427 386 A N 4.102 126.950 122.820 0.047 0.000 2.409 386 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 386 A C -1.012 176.576 177.584 0.006 0.000 1.273 386 A CA -0.340 51.725 52.037 0.048 0.000 0.774 386 A CB 0.387 19.367 19.000 -0.033 0.000 1.144 386 A HN 0.823 nan 8.150 nan 0.000 0.472 387 F N 4.304 124.186 119.950 -0.113 0.000 2.567 387 F HA 0.340 4.866 4.527 -0.000 0.000 0.352 387 F C 0.090 175.796 175.800 -0.157 0.000 1.229 387 F CA -0.229 57.689 58.000 -0.136 0.000 1.228 387 F CB 0.345 39.273 39.000 -0.120 0.000 1.568 387 F HN 0.275 nan 8.300 nan 0.000 0.634 388 V N 7.458 127.111 119.914 -0.435 0.000 2.415 388 V HA 0.053 4.173 4.120 -0.000 0.000 0.267 388 V C 0.341 176.155 176.094 -0.466 0.000 1.042 388 V CA -0.092 61.943 62.300 -0.441 0.000 1.000 388 V CB 0.785 32.144 31.823 -0.773 0.000 1.015 388 V HN 0.530 nan 8.190 nan 0.000 0.478 389 I N 4.999 125.403 120.570 -0.276 0.000 2.390 389 I HA 0.609 4.779 4.170 -0.000 0.000 0.283 389 I C 0.939 177.017 176.117 -0.065 0.000 1.016 389 I CA 0.135 61.302 61.300 -0.223 0.000 1.151 389 I CB 0.643 38.575 38.000 -0.114 0.000 1.293 389 I HN 0.815 nan 8.210 nan 0.000 0.458 390 G N 4.817 113.597 108.800 -0.033 0.000 2.160 390 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 390 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 390 G C 0.071 175.004 174.900 0.053 0.000 1.008 390 G CA 0.255 45.358 45.100 0.005 0.000 0.724 390 G HN 1.090 nan 8.290 nan 0.000 0.514 391 A N -1.174 121.699 122.820 0.089 0.000 2.322 391 A HA 0.915 5.234 4.320 -0.000 0.000 0.327 391 A C 0.547 178.269 177.584 0.231 0.000 1.134 391 A CA 0.317 52.426 52.037 0.119 0.000 0.831 391 A CB 1.568 20.605 19.000 0.062 0.000 1.288 391 A HN 0.491 nan 8.150 nan 0.000 0.472 392 N N -1.235 117.582 118.700 0.195 0.000 2.844 392 N HA -0.063 4.677 4.740 -0.000 0.000 0.347 392 N C 0.594 176.172 175.510 0.113 0.000 0.787 392 N CA 0.594 53.785 53.050 0.235 0.000 1.609 392 N CB -0.436 38.188 38.487 0.228 0.000 0.995 392 N HN 0.601 nan 8.380 nan 0.000 1.595 393 D N 1.682 122.128 120.400 0.077 0.000 2.177 393 D HA -0.164 4.476 4.640 -0.000 0.000 0.189 393 D C 1.763 178.015 176.300 -0.081 0.000 1.002 393 D CA 2.772 56.781 54.000 0.015 0.000 0.845 393 D CB -0.432 40.389 40.800 0.035 0.000 0.960 393 D HN 0.330 nan 8.370 nan 0.000 0.447 394 V N 0.060 119.857 119.914 -0.195 0.000 3.025 394 V HA -0.209 3.911 4.120 -0.000 0.000 0.269 394 V C 1.835 177.824 176.094 -0.174 0.000 1.159 394 V CA 2.451 64.490 62.300 -0.435 0.000 1.171 394 V CB -1.255 30.292 31.823 -0.460 0.000 0.762 394 V HN 0.309 nan 8.190 nan 0.000 0.530 395 T N -4.253 110.257 114.554 -0.073 0.000 2.964 395 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 395 T C 0.910 175.577 174.700 -0.056 0.000 0.982 395 T CA 0.213 62.282 62.100 -0.052 0.000 0.959 395 T CB -0.552 68.316 68.868 -0.000 0.000 1.141 395 T HN 0.418 nan 8.240 nan 0.000 0.494 396 N N 3.937 122.602 118.700 -0.058 0.000 2.332 396 N HA 0.041 4.781 4.740 -0.000 0.000 0.274 396 N C -1.961 173.521 175.510 -0.047 0.000 1.351 396 N CA -0.970 52.032 53.050 -0.081 0.000 0.875 396 N CB 1.279 39.731 38.487 -0.059 0.000 1.140 396 N HN 0.156 nan 8.380 nan 0.000 0.489 397 P HA -0.033 nan 4.420 nan 0.000 0.228 397 P C 0.737 178.049 177.300 0.020 0.000 1.151 397 P CA 0.608 63.697 63.100 -0.019 0.000 0.770 397 P CB 0.158 31.841 31.700 -0.029 0.000 0.786 398 A N 0.482 123.315 122.820 0.023 0.000 2.076 398 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 398 A C 2.120 179.793 177.584 0.149 0.000 1.160 398 A CA 1.799 53.880 52.037 0.073 0.000 0.653 398 A CB -1.336 17.696 19.000 0.053 0.000 0.801 398 A HN 0.247 nan 8.150 nan 0.000 0.455 399 A N -1.473 121.399 122.820 0.087 0.000 2.238 399 A HA 0.179 4.498 4.320 -0.000 0.000 0.208 399 A C 1.613 179.160 177.584 -0.060 0.000 1.177 399 A CA 1.117 53.176 52.037 0.037 0.000 0.804 399 A CB -0.196 18.801 19.000 -0.005 0.000 0.823 399 A HN 0.421 nan 8.150 nan 0.000 0.482 400 K N -0.319 120.108 120.400 0.046 0.000 2.536 400 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 400 K C 0.810 177.497 176.600 0.145 0.000 1.063 400 K CA 0.866 57.172 56.287 0.031 0.000 1.063 400 K CB 0.362 32.870 32.500 0.014 0.000 0.843 400 K HN 0.515 nan 8.250 nan 0.000 0.521 401 T N -3.884 110.835 114.554 0.274 0.000 3.550 401 T HA -0.012 4.337 4.350 -0.000 0.000 0.186 401 T C -0.134 174.663 174.700 0.162 0.000 0.864 401 T CA -0.165 62.064 62.100 0.215 0.000 0.981 401 T CB -0.477 68.450 68.868 0.098 0.000 1.099 401 T HN 0.013 nan 8.240 nan 0.000 0.308 402 D N 4.912 125.367 120.400 0.092 0.000 2.429 402 D HA 0.276 4.916 4.640 -0.000 0.000 0.253 402 D C -1.724 174.400 176.300 -0.294 0.000 1.294 402 D CA -2.057 51.906 54.000 -0.062 0.000 1.063 402 D CB 1.007 41.806 40.800 -0.003 0.000 1.096 402 D HN 0.151 nan 8.370 nan 0.000 0.516 403 P HA -0.138 nan 4.420 nan 0.000 0.223 403 P C 1.006 178.020 177.300 -0.477 0.000 1.144 403 P CA 0.885 63.166 63.100 -1.364 0.000 0.783 403 P CB 0.055 31.127 31.700 -1.046 0.000 0.771 404 S N -2.730 112.817 115.700 -0.254 0.000 2.660 404 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 404 S C 0.948 175.523 174.600 -0.043 0.000 0.963 404 S CA -0.272 57.860 58.200 -0.113 0.000 0.932 404 S CB -0.825 62.325 63.200 -0.082 0.000 0.775 404 S HN -0.056 nan 8.310 nan 0.000 0.531 405 S N 3.025 118.720 115.700 -0.009 0.000 2.537 405 S HA 0.403 4.872 4.470 -0.000 0.000 0.275 405 S C -1.666 172.987 174.600 0.089 0.000 1.272 405 S CA -1.667 56.569 58.200 0.059 0.000 1.050 405 S CB 1.058 64.320 63.200 0.103 0.000 0.961 405 S HN 0.282 nan 8.310 nan 0.000 0.496 406 P HA 0.020 nan 4.420 nan 0.000 0.250 406 P C 0.661 178.001 177.300 0.066 0.000 1.239 406 P CA 0.620 63.748 63.100 0.046 0.000 0.756 406 P CB -0.405 31.301 31.700 0.010 0.000 1.013 407 I N -6.729 113.900 120.570 0.098 0.000 4.738 407 I HA 0.252 4.422 4.170 -0.000 0.000 0.315 407 I C 0.798 176.982 176.117 0.112 0.000 1.214 407 I CA -0.664 60.693 61.300 0.095 0.000 1.337 407 I CB -0.407 37.639 38.000 0.076 0.000 1.433 407 I HN -0.331 nan 8.210 nan 0.000 0.472 408 Y N 4.308 124.621 120.300 0.023 0.000 3.243 408 Y HA 0.106 4.656 4.550 -0.000 0.000 0.357 408 Y C 1.416 177.333 175.900 0.028 0.000 1.239 408 Y CA 2.165 60.278 58.100 0.022 0.000 1.560 408 Y CB 0.271 38.740 38.460 0.015 0.000 1.150 408 Y HN 0.602 nan 8.280 nan 0.000 0.628 409 G N 3.906 112.216 108.800 -0.816 0.000 2.258 409 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.233 409 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.233 409 G C 0.257 175.016 174.900 -0.235 0.000 1.006 409 G CA 0.101 44.854 45.100 -0.579 0.000 0.620 409 G HN 0.900 nan 8.290 nan 0.000 0.511 410 M N 3.010 122.535 119.600 -0.126 0.000 2.255 410 M HA 0.553 5.033 4.480 -0.000 0.000 0.336 410 M C -1.912 174.392 176.300 0.007 0.000 1.135 410 M CA -1.603 53.685 55.300 -0.019 0.000 1.145 410 M CB 1.187 33.812 32.600 0.042 0.000 1.473 410 M HN 0.100 nan 8.290 nan 0.000 0.462 411 P HA 0.411 nan 4.420 nan 0.000 0.281 411 P C -1.572 175.876 177.300 0.246 0.000 1.249 411 P CA -0.346 62.810 63.100 0.092 0.000 0.810 411 P CB 0.867 32.589 31.700 0.036 0.000 1.008 412 I N -1.415 119.261 120.570 0.176 0.000 2.894 412 I HA 0.440 4.610 4.170 -0.000 0.000 0.302 412 I C -0.798 175.416 176.117 0.162 0.000 1.188 412 I CA -1.446 59.966 61.300 0.186 0.000 1.014 412 I CB 1.163 39.194 38.000 0.051 0.000 1.242 412 I HN 0.083 nan 8.210 nan 0.000 0.430 413 L N 3.186 124.508 121.223 0.165 0.000 2.319 413 L HA 0.306 4.645 4.340 -0.000 0.000 0.280 413 L C -0.240 176.495 176.870 -0.227 0.000 1.099 413 L CA -0.268 54.648 54.840 0.126 0.000 0.828 413 L CB 0.171 42.354 42.059 0.207 0.000 1.150 413 L HN 0.550 nan 8.230 nan 0.000 0.442 414 D N 3.106 123.359 120.400 -0.244 0.000 2.745 414 D HA -0.021 4.619 4.640 -0.000 0.000 0.229 414 D C 1.536 177.322 176.300 -0.858 0.000 1.088 414 D CA 0.102 53.894 54.000 -0.346 0.000 1.054 414 D CB 0.228 40.999 40.800 -0.048 0.000 1.132 414 D HN 0.437 nan 8.370 nan 0.000 0.464 415 V N -1.666 117.681 119.914 -0.946 0.000 3.330 415 V HA -0.209 3.911 4.120 -0.000 0.000 0.273 415 V C 1.450 177.299 176.094 -0.408 0.000 1.179 415 V CA 1.117 62.889 62.300 -0.880 0.000 1.174 415 V CB -0.536 30.932 31.823 -0.592 0.000 0.794 415 V HN 0.005 nan 8.190 nan 0.000 0.527 416 E N 1.317 121.349 120.200 -0.280 0.000 2.076 416 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 416 E C 2.068 178.619 176.600 -0.080 0.000 0.979 416 E CA 1.019 57.342 56.400 -0.129 0.000 0.807 416 E CB -0.401 29.248 29.700 -0.086 0.000 0.761 416 E HN 0.633 nan 8.360 nan 0.000 0.454 417 K N 1.069 121.424 120.400 -0.073 0.000 2.360 417 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 417 K C 0.892 177.517 176.600 0.042 0.000 1.046 417 K CA 0.572 56.866 56.287 0.011 0.000 0.945 417 K CB -0.227 32.313 32.500 0.066 0.000 0.750 417 K HN 0.093 nan 8.250 nan 0.000 0.464 418 A N 1.006 123.842 122.820 0.027 0.000 2.429 418 A HA 0.262 4.582 4.320 -0.000 0.000 0.242 418 A C 1.550 179.152 177.584 0.029 0.000 1.088 418 A CA 0.366 52.442 52.037 0.065 0.000 0.784 418 A CB -0.018 19.014 19.000 0.053 0.000 1.038 418 A HN 0.281 nan 8.150 nan 0.000 0.501 419 G N -0.719 108.101 108.800 0.033 0.000 2.524 419 G HA2 0.166 4.125 3.960 -0.000 0.000 0.215 419 G HA3 0.166 4.125 3.960 -0.000 0.000 0.215 419 G C 0.841 175.752 174.900 0.018 0.000 1.239 419 G CA 1.635 46.749 45.100 0.023 0.000 0.798 419 G HN 1.148 nan 8.290 nan 0.000 0.557 420 T N -1.235 113.330 114.554 0.018 0.000 2.887 420 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 420 T C -1.246 173.453 174.700 -0.002 0.000 1.021 420 T CA -0.677 61.432 62.100 0.016 0.000 1.000 420 T CB 1.894 70.777 68.868 0.025 0.000 1.034 420 T HN 0.117 nan 8.240 nan 0.000 0.467 421 V N 5.063 124.969 119.914 -0.013 0.000 2.487 421 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 421 V C -1.012 175.036 176.094 -0.076 0.000 1.028 421 V CA -0.885 61.368 62.300 -0.080 0.000 0.860 421 V CB 1.441 33.199 31.823 -0.107 0.000 0.991 421 V HN 0.723 nan 8.190 nan 0.000 0.427 422 L N 5.427 126.548 121.223 -0.169 0.000 2.305 422 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 422 L C -0.594 176.061 176.870 -0.357 0.000 1.013 422 L CA -0.098 54.640 54.840 -0.169 0.000 0.819 422 L CB 0.972 42.960 42.059 -0.118 0.000 1.227 422 L HN 0.406 nan 8.230 nan 0.000 0.417 423 F N 3.965 123.787 119.950 -0.213 0.000 2.443 423 F HA 0.516 5.043 4.527 -0.000 0.000 0.335 423 F C 0.612 176.248 175.800 -0.275 0.000 1.104 423 F CA -0.382 57.493 58.000 -0.208 0.000 1.013 423 F CB 1.445 40.397 39.000 -0.081 0.000 1.136 423 F HN 0.235 nan 8.300 nan 0.000 0.470 424 I N 4.705 125.217 120.570 -0.096 0.000 2.778 424 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 424 I C -0.641 175.468 176.117 -0.014 0.000 1.236 424 I CA -0.467 60.763 61.300 -0.116 0.000 1.089 424 I CB 0.028 37.892 38.000 -0.226 0.000 1.601 424 I HN 0.545 nan 8.210 nan 0.000 0.573 425 K N 2.877 123.306 120.400 0.048 0.000 2.267 425 K HA 0.616 4.936 4.320 -0.000 0.000 0.246 425 K C 0.262 176.949 176.600 0.145 0.000 0.954 425 K CA -0.895 55.434 56.287 0.071 0.000 0.824 425 K CB 2.125 34.654 32.500 0.048 0.000 1.167 425 K HN 0.143 nan 8.250 nan 0.000 0.431 426 R N 0.232 120.776 120.500 0.073 0.000 2.091 426 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 426 R C 1.104 177.389 176.300 -0.025 0.000 1.136 426 R CA 2.191 58.321 56.100 0.050 0.000 0.959 426 R CB -0.181 30.115 30.300 -0.007 0.000 0.856 426 R HN 0.901 nan 8.270 nan 0.000 0.437 427 S N -1.883 113.754 115.700 -0.104 0.000 3.923 427 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 427 S C 0.502 174.918 174.600 -0.305 0.000 1.070 427 S CA -0.843 57.132 58.200 -0.375 0.000 1.300 427 S CB 0.784 63.818 63.200 -0.278 0.000 1.322 427 S HN -0.120 nan 8.310 nan 0.000 0.762 428 M N 1.329 120.732 119.600 -0.328 0.000 2.346 428 M HA 0.463 4.943 4.480 -0.000 0.000 0.280 428 M C 0.748 176.889 176.300 -0.264 0.000 1.075 428 M CA -0.270 54.824 55.300 -0.344 0.000 0.989 428 M CB -0.501 31.978 32.600 -0.202 0.000 1.447 428 M HN 0.770 nan 8.290 nan 0.000 0.511 429 A N 1.703 124.418 122.820 -0.176 0.000 2.520 429 A HA 0.276 4.596 4.320 -0.000 0.000 0.235 429 A C 1.051 178.612 177.584 -0.037 0.000 1.065 429 A CA 0.237 52.225 52.037 -0.082 0.000 0.764 429 A CB 0.104 19.070 19.000 -0.056 0.000 1.002 429 A HN 0.554 nan 8.150 nan 0.000 0.502 430 S N 1.501 117.212 115.700 0.018 0.000 2.625 430 S HA 0.602 5.072 4.470 -0.000 0.000 0.258 430 S C 0.831 175.482 174.600 0.086 0.000 1.256 430 S CA -0.168 58.071 58.200 0.066 0.000 0.983 430 S CB 0.424 63.658 63.200 0.056 0.000 1.032 430 S HN 1.415 nan 8.310 nan 0.000 0.572 431 G N -0.985 107.879 108.800 0.107 0.000 3.019 431 G HA2 0.352 4.312 3.960 -0.000 0.000 0.152 431 G HA3 0.352 4.312 3.960 -0.000 0.000 0.152 431 G C 0.126 175.121 174.900 0.157 0.000 1.320 431 G CA -0.172 45.017 45.100 0.147 0.000 1.013 431 G HN 0.782 nan 8.290 nan 0.000 0.593 432 Y N 0.724 121.055 120.300 0.051 0.000 2.420 432 Y HA 0.346 4.896 4.550 -0.000 0.000 0.292 432 Y C 2.489 178.404 175.900 0.025 0.000 1.119 432 Y CA 1.299 59.417 58.100 0.030 0.000 1.229 432 Y CB -0.015 38.447 38.460 0.004 0.000 1.026 432 Y HN 0.273 nan 8.280 nan 0.000 0.554 433 A N -0.087 122.707 122.820 -0.043 0.000 2.218 433 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 433 A C 1.747 179.292 177.584 -0.065 0.000 1.168 433 A CA 0.565 52.544 52.037 -0.097 0.000 0.804 433 A CB -1.264 17.746 19.000 0.017 0.000 0.834 433 A HN 0.810 nan 8.150 nan 0.000 0.482 434 G N -0.237 108.545 108.800 -0.030 0.000 2.338 434 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.296 434 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.296 434 G C 0.182 175.090 174.900 0.015 0.000 1.040 434 G CA 0.825 45.920 45.100 -0.008 0.000 1.004 434 G HN 1.858 nan 8.290 nan 0.000 0.509 435 V N -3.999 115.938 119.914 0.038 0.000 3.102 435 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 435 V C 0.008 176.148 176.094 0.077 0.000 1.135 435 V CA -1.583 60.745 62.300 0.047 0.000 1.022 435 V CB 2.080 33.925 31.823 0.037 0.000 1.056 435 V HN 0.288 nan 8.190 nan 0.000 0.436 436 E N 2.452 122.704 120.200 0.086 0.000 2.289 436 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 436 E C -0.636 175.976 176.600 0.020 0.000 1.032 436 E CA -0.319 56.160 56.400 0.132 0.000 0.854 436 E CB 0.765 30.572 29.700 0.178 0.000 1.046 436 E HN 0.668 nan 8.360 nan 0.000 0.409 437 N N 3.062 121.693 118.700 -0.115 0.000 2.437 437 N HA -0.043 4.696 4.740 -0.000 0.000 0.243 437 N C 0.372 175.445 175.510 -0.730 0.000 1.041 437 N CA -0.033 52.657 53.050 -0.600 0.000 0.940 437 N CB 0.719 38.443 38.487 -1.272 0.000 1.133 437 N HN 0.557 nan 8.380 nan 0.000 0.506 438 E N 3.182 123.196 120.200 -0.310 0.000 2.526 438 E HA -0.120 4.230 4.350 -0.000 0.000 0.205 438 E C 0.606 177.056 176.600 -0.249 0.000 1.104 438 E CA 0.606 56.940 56.400 -0.110 0.000 0.899 438 E CB -0.011 29.692 29.700 0.006 0.000 0.838 438 E HN 0.606 nan 8.360 nan 0.000 0.564 439 L N -0.468 120.391 121.223 -0.607 0.000 2.513 439 L HA 0.116 4.455 4.340 -0.000 0.000 0.222 439 L C 0.994 177.538 176.870 -0.543 0.000 1.096 439 L CA -0.090 54.465 54.840 -0.474 0.000 0.857 439 L CB 0.006 41.858 42.059 -0.344 0.000 1.026 439 L HN 0.104 nan 8.230 nan 0.000 0.469 440 F N -0.892 118.642 119.950 -0.694 0.000 2.771 440 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 440 F C 1.097 176.595 175.800 -0.504 0.000 1.177 440 F CA 0.393 57.958 58.000 -0.726 0.000 1.450 440 F CB -0.549 37.921 39.000 -0.884 0.000 1.114 440 F HN 0.002 nan 8.300 nan 0.000 0.587 441 F N -1.147 118.848 119.950 0.075 0.000 2.729 441 F HA 0.314 4.841 4.527 -0.000 0.000 0.315 441 F C 1.017 176.846 175.800 0.049 0.000 1.102 441 F CA -0.899 57.150 58.000 0.082 0.000 1.204 441 F CB -0.247 38.779 39.000 0.043 0.000 1.052 441 F HN -0.386 nan 8.300 nan 0.000 0.551 442 R N 0.921 121.508 120.500 0.146 0.000 2.582 442 R HA 0.162 4.502 4.340 -0.000 0.000 0.271 442 R C 0.880 177.241 176.300 0.102 0.000 1.078 442 R CA -0.142 56.019 56.100 0.101 0.000 1.127 442 R CB 0.279 30.608 30.300 0.049 0.000 1.038 442 R HN -0.017 nan 8.270 nan 0.000 0.500 443 N N 1.687 120.435 118.700 0.079 0.000 2.515 443 N HA -0.090 4.650 4.740 -0.000 0.000 0.191 443 N C 0.183 175.725 175.510 0.054 0.000 1.182 443 N CA 0.397 53.488 53.050 0.068 0.000 0.879 443 N CB 0.018 38.537 38.487 0.054 0.000 0.984 443 N HN 0.481 nan 8.380 nan 0.000 0.453 444 N N -1.335 117.396 118.700 0.052 0.000 2.365 444 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 444 N C -0.807 174.731 175.510 0.047 0.000 1.287 444 N CA -0.252 52.823 53.050 0.040 0.000 0.882 444 N CB 0.082 38.586 38.487 0.028 0.000 1.250 444 N HN -0.292 nan 8.380 nan 0.000 0.507 445 T N 0.818 115.412 114.554 0.067 0.000 2.906 445 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 445 T C -0.939 173.803 174.700 0.070 0.000 1.075 445 T CA -0.653 61.501 62.100 0.091 0.000 1.005 445 T CB 2.361 71.317 68.868 0.146 0.000 1.136 445 T HN 0.279 nan 8.240 nan 0.000 0.498 446 M N 2.814 122.450 119.600 0.059 0.000 2.322 446 M HA 0.534 5.013 4.480 -0.000 0.000 0.285 446 M C -1.960 174.308 176.300 -0.053 0.000 1.119 446 M CA -0.801 54.497 55.300 -0.003 0.000 0.953 446 M CB 1.632 34.229 32.600 -0.005 0.000 1.701 446 M HN 0.418 nan 8.290 nan 0.000 0.479 447 M N 5.475 124.948 119.600 -0.213 0.000 2.318 447 M HA 0.411 4.891 4.480 -0.000 0.000 0.347 447 M C -0.777 175.217 176.300 -0.511 0.000 1.175 447 M CA -0.292 54.723 55.300 -0.475 0.000 1.075 447 M CB 0.989 32.940 32.600 -1.082 0.000 1.614 447 M HN 0.741 nan 8.290 nan 0.000 0.456 448 L N 3.646 124.627 121.223 -0.404 0.000 2.959 448 L HA 0.340 4.680 4.340 -0.000 0.000 0.236 448 L C -0.689 176.089 176.870 -0.153 0.000 1.296 448 L CA -0.479 54.227 54.840 -0.223 0.000 1.047 448 L CB -0.441 41.547 42.059 -0.119 0.000 1.395 448 L HN 0.439 nan 8.230 nan 0.000 0.492 449 F N 1.573 121.506 119.950 -0.028 0.000 2.548 449 F HA 0.291 4.818 4.527 -0.000 0.000 0.403 449 F C 1.342 177.125 175.800 -0.029 0.000 1.004 449 F CA 0.524 58.499 58.000 -0.043 0.000 1.177 449 F CB -0.311 38.658 39.000 -0.051 0.000 0.974 449 F HN 0.361 nan 8.300 nan 0.000 0.541 450 G N 2.585 111.490 108.800 0.175 0.000 2.337 450 G HA2 0.131 4.090 3.960 -0.000 0.000 0.298 450 G HA3 0.131 4.090 3.960 -0.000 0.000 0.298 450 G C -1.974 172.958 174.900 0.054 0.000 1.335 450 G CA -1.124 44.029 45.100 0.088 0.000 0.875 450 G HN 0.606 nan 8.290 nan 0.000 0.579 451 D N 0.412 120.832 120.400 0.033 0.000 2.350 451 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 451 D C 1.622 177.933 176.300 0.018 0.000 1.119 451 D CA 0.386 54.396 54.000 0.017 0.000 0.886 451 D CB 1.706 42.513 40.800 0.013 0.000 1.195 451 D HN 0.653 nan 8.370 nan 0.000 0.437 452 A N 5.104 127.928 122.820 0.005 0.000 1.986 452 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 452 A C 2.082 179.688 177.584 0.038 0.000 1.171 452 A CA 1.513 53.556 52.037 0.010 0.000 0.640 452 A CB -0.312 18.682 19.000 -0.010 0.000 0.811 452 A HN 0.737 nan 8.150 nan 0.000 0.451 453 K N 0.262 120.680 120.400 0.029 0.000 2.076 453 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 453 K C 2.173 178.802 176.600 0.048 0.000 1.051 453 K CA 1.520 57.833 56.287 0.043 0.000 0.949 453 K CB -0.180 32.342 32.500 0.035 0.000 0.726 453 K HN 0.665 nan 8.250 nan 0.000 0.443 454 K N 0.128 120.552 120.400 0.039 0.000 1.991 454 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 454 K C 2.155 178.783 176.600 0.047 0.000 1.045 454 K CA 1.197 57.507 56.287 0.038 0.000 0.937 454 K CB -0.475 32.043 32.500 0.030 0.000 0.720 454 K HN -0.070 nan 8.250 nan 0.000 0.438 455 M N 2.387 122.016 119.600 0.049 0.000 2.128 455 M HA -0.205 4.275 4.480 -0.000 0.000 0.253 455 M C 1.789 178.142 176.300 0.089 0.000 1.079 455 M CA 2.164 57.500 55.300 0.059 0.000 1.082 455 M CB -0.796 31.832 32.600 0.048 0.000 1.335 455 M HN 0.370 nan 8.290 nan 0.000 0.401 456 T N -0.114 114.505 114.554 0.109 0.000 2.732 456 T HA -0.115 4.235 4.350 -0.000 0.000 0.261 456 T C 1.585 176.327 174.700 0.069 0.000 1.040 456 T CA 1.684 63.865 62.100 0.135 0.000 1.145 456 T CB -0.281 68.675 68.868 0.148 0.000 0.866 456 T HN 0.524 nan 8.240 nan 0.000 0.427 457 E N 1.373 121.605 120.200 0.054 0.000 2.049 457 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 457 E C 2.468 179.080 176.600 0.021 0.000 1.007 457 E CA 1.385 57.804 56.400 0.033 0.000 0.809 457 E CB -0.239 29.480 29.700 0.032 0.000 0.749 457 E HN 0.565 nan 8.360 nan 0.000 0.450 458 Q N 0.156 119.972 119.800 0.026 0.000 2.197 458 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 458 Q C 2.232 178.235 176.000 0.004 0.000 0.984 458 Q CA 1.133 56.945 55.803 0.016 0.000 0.869 458 Q CB -0.183 28.570 28.738 0.024 0.000 0.906 458 Q HN 0.408 nan 8.270 nan 0.000 0.426 459 I N -0.226 120.355 120.570 0.017 0.000 2.546 459 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 459 I C 1.804 177.896 176.117 -0.041 0.000 1.163 459 I CA 0.530 61.828 61.300 -0.002 0.000 1.457 459 I CB 0.122 38.150 38.000 0.045 0.000 1.092 459 I HN 0.022 nan 8.210 nan 0.000 0.434 460 V N 0.128 120.023 119.914 -0.031 0.000 3.129 460 V HA -0.120 4.000 4.120 -0.000 0.000 0.259 460 V C 2.285 178.352 176.094 -0.045 0.000 1.116 460 V CA 1.034 63.307 62.300 -0.044 0.000 1.127 460 V CB -0.340 31.467 31.823 -0.027 0.000 0.742 460 V HN 0.390 nan 8.190 nan 0.000 0.474 461 Q N 0.392 120.170 119.800 -0.037 0.000 2.062 461 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 461 Q C 2.389 178.352 176.000 -0.062 0.000 0.967 461 Q CA 1.709 57.490 55.803 -0.037 0.000 0.832 461 Q CB -0.483 28.241 28.738 -0.022 0.000 0.899 461 Q HN 0.584 nan 8.270 nan 0.000 0.442 462 A N -0.068 122.703 122.820 -0.082 0.000 2.168 462 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 462 A C 1.777 179.243 177.584 -0.197 0.000 1.152 462 A CA 0.694 52.646 52.037 -0.141 0.000 0.716 462 A CB -0.294 18.610 19.000 -0.159 0.000 0.794 462 A HN 0.277 nan 8.150 nan 0.000 0.465 463 M N 0.143 119.657 119.600 -0.144 0.000 2.428 463 M HA 0.078 4.558 4.480 -0.000 0.000 0.239 463 M C -0.035 176.205 176.300 -0.099 0.000 1.121 463 M CA -0.341 54.874 55.300 -0.141 0.000 1.019 463 M CB -0.121 32.408 32.600 -0.117 0.000 1.485 463 M HN 0.259 nan 8.290 nan 0.000 0.484 464 N N 0.000 118.651 118.700 -0.082 0.000 1.763 464 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 464 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 464 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667