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 2fbm_1_C DATA FIRST_RESID 283 DATA SEQUENCE YRDIVVKKED GFTQIVLSTR STEKNALNTE VIKEIVNALN SAAADDSKLV DATA SEQUENCE LFSAAGSVFC CGLDFGYFVK HLRNNRNTAS LEMVDTIKNF VNTFIQFKKP DATA SEQUENCE IVVSVNGPAI GLGASILPLC DLVWANEKAW FQTPYTTFGQ SPDGCSSITF DATA SEQUENCE PKMMGKASAN EMLIAGRKLT AREACAKGLV SQVFLTGTFT QEVMIQIKEL DATA SEQUENCE ASYNPIVLEE CKALVRCNIK LELEQANERE CEVLRKIWSS AQGIESMLKI 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 283 Y HA 0.000 nan 4.550 nan 0.000 0.201 283 Y C 0.000 175.891 175.900 -0.016 0.000 1.272 283 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 283 Y CB 0.000 38.454 38.460 -0.009 0.000 1.050 284 R N 0.353 120.937 120.500 0.140 0.000 2.175 284 R HA 0.160 4.500 4.340 -0.000 0.000 0.202 284 R C 0.156 176.481 176.300 0.042 0.000 1.018 284 R CA 1.670 57.808 56.100 0.064 0.000 1.029 284 R CB 0.362 30.679 30.300 0.029 0.000 0.959 284 R HN 0.691 nan 8.270 nan 0.000 0.480 285 D N 0.145 120.567 120.400 0.037 0.000 2.449 285 D HA 0.161 4.801 4.640 -0.000 0.000 0.210 285 D C 0.438 176.718 176.300 -0.033 0.000 1.094 285 D CA 0.328 54.319 54.000 -0.015 0.000 0.846 285 D CB 0.821 41.593 40.800 -0.046 0.000 1.003 285 D HN 0.372 nan 8.370 nan 0.000 0.504 286 I N -1.882 118.666 120.570 -0.036 0.000 2.785 286 I HA 0.544 4.714 4.170 -0.000 0.000 0.302 286 I C -0.873 175.217 176.117 -0.045 0.000 1.069 286 I CA -1.009 60.243 61.300 -0.080 0.000 1.045 286 I CB 2.570 40.459 38.000 -0.186 0.000 1.236 286 I HN -0.445 nan 8.210 nan 0.000 0.429 287 V N 4.993 124.889 119.914 -0.029 0.000 2.384 287 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 287 V C -0.018 176.072 176.094 -0.008 0.000 1.020 287 V CA -0.618 61.689 62.300 0.011 0.000 0.850 287 V CB 1.453 33.291 31.823 0.025 0.000 0.987 287 V HN 0.552 nan 8.190 nan 0.000 0.436 288 V N 5.773 125.699 119.914 0.019 0.000 2.384 288 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 288 V C -0.163 175.954 176.094 0.038 0.000 1.020 288 V CA -0.786 61.524 62.300 0.017 0.000 0.850 288 V CB 1.530 33.373 31.823 0.033 0.000 0.987 288 V HN 0.900 nan 8.190 nan 0.000 0.436 289 K N 4.651 125.057 120.400 0.010 0.000 2.502 289 K HA 0.514 4.834 4.320 -0.000 0.000 0.254 289 K C -0.951 175.594 176.600 -0.091 0.000 0.947 289 K CA -0.739 55.533 56.287 -0.025 0.000 0.834 289 K CB 2.133 34.620 32.500 -0.022 0.000 1.112 289 K HN 0.519 nan 8.250 nan 0.000 0.427 290 K N 3.052 123.394 120.400 -0.098 0.000 2.231 290 K HA 0.185 4.505 4.320 -0.000 0.000 0.275 290 K C -0.418 176.040 176.600 -0.236 0.000 1.105 290 K CA -0.403 55.794 56.287 -0.150 0.000 0.931 290 K CB 0.712 33.167 32.500 -0.075 0.000 1.296 290 K HN 0.452 nan 8.250 nan 0.000 0.446 291 E N 1.235 121.152 120.200 -0.473 0.000 2.790 291 E HA 0.098 4.448 4.350 -0.000 0.000 0.256 291 E C -0.027 176.325 176.600 -0.413 0.000 1.246 291 E CA 0.044 56.128 56.400 -0.526 0.000 1.041 291 E CB 0.441 29.623 29.700 -0.864 0.000 1.272 291 E HN 0.618 nan 8.360 nan 0.000 0.603 292 D N -0.064 120.185 120.400 -0.251 0.000 2.380 292 D HA 0.351 4.991 4.640 -0.000 0.000 0.270 292 D C 0.964 177.283 176.300 0.032 0.000 1.363 292 D CA 0.509 54.469 54.000 -0.067 0.000 1.057 292 D CB -1.223 nan 40.800 nan 0.000 1.096 292 D HN 0.704 nan 8.370 nan 0.000 0.524 293 G N 0.762 109.570 108.800 0.014 0.000 2.157 293 G HA2 0.092 4.052 3.960 -0.000 0.000 0.248 293 G HA3 0.092 4.052 3.960 -0.000 0.000 0.248 293 G C 0.258 175.286 174.900 0.213 0.000 0.979 293 G CA 0.610 45.775 45.100 0.107 0.000 0.650 293 G HN 1.895 nan 8.290 nan 0.000 0.529 294 F N -1.527 118.435 119.950 0.020 0.000 2.693 294 F HA 0.788 5.316 4.527 0.000 0.000 0.309 294 F C -0.705 175.113 175.800 0.030 0.000 1.129 294 F CA -0.675 57.342 58.000 0.028 0.000 0.948 294 F CB 1.412 40.426 39.000 0.023 0.000 1.315 294 F HN 0.402 nan 8.300 nan 0.000 0.447 295 T N 1.833 116.465 114.554 0.131 0.000 2.812 295 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 295 T C -1.222 173.592 174.700 0.189 0.000 0.990 295 T CA -0.458 61.652 62.100 0.018 0.000 0.960 295 T CB 1.233 70.110 68.868 0.016 0.000 0.948 295 T HN 0.765 nan 8.240 nan 0.000 0.438 296 Q N 4.289 124.178 119.800 0.149 0.000 2.295 296 Q HA 0.332 4.672 4.340 -0.000 0.000 0.259 296 Q C -0.414 175.652 176.000 0.110 0.000 0.976 296 Q CA 0.034 55.955 55.803 0.197 0.000 0.923 296 Q CB 0.770 29.611 28.738 0.172 0.000 1.185 296 Q HN 0.692 nan 8.270 nan 0.000 0.410 297 I N 3.339 123.992 120.570 0.138 0.000 2.330 297 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 297 I C -0.377 175.863 176.117 0.205 0.000 1.001 297 I CA -0.708 60.659 61.300 0.112 0.000 1.193 297 I CB 1.584 39.607 38.000 0.038 0.000 1.345 297 I HN 0.129 nan 8.210 nan 0.000 0.461 298 V N 7.370 127.342 119.914 0.097 0.000 2.384 298 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 298 V C 0.157 176.264 176.094 0.022 0.000 1.020 298 V CA -0.656 61.681 62.300 0.060 0.000 0.850 298 V CB 1.941 33.784 31.823 0.033 0.000 0.987 298 V HN 0.531 nan 8.190 nan 0.000 0.436 299 L N 3.908 125.117 121.223 -0.024 0.000 2.360 299 L HA 0.416 4.756 4.340 -0.000 0.000 0.276 299 L C 0.410 177.221 176.870 -0.098 0.000 1.121 299 L CA 0.491 55.282 54.840 -0.082 0.000 0.845 299 L CB 1.345 43.256 42.059 -0.246 0.000 1.143 299 L HN 0.789 nan 8.230 nan 0.000 0.452 300 S N 1.969 117.623 115.700 -0.076 0.000 2.787 300 S HA 0.098 4.568 4.470 -0.000 0.000 0.140 300 S C -0.187 174.380 174.600 -0.055 0.000 1.240 300 S CA -0.609 57.554 58.200 -0.061 0.000 1.163 300 S CB 0.223 63.403 63.200 -0.034 0.000 1.652 300 S HN 0.813 nan 8.310 nan 0.000 0.443 301 T N 0.966 115.476 114.554 -0.074 0.000 2.913 301 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 301 T C 1.049 175.715 174.700 -0.057 0.000 1.029 301 T CA -0.580 61.476 62.100 -0.073 0.000 1.104 301 T CB 0.951 69.758 68.868 -0.101 0.000 0.964 301 T HN 0.494 nan 8.240 nan 0.000 0.532 302 R N 1.269 121.739 120.500 -0.050 0.000 2.412 302 R HA 0.123 4.463 4.340 -0.000 0.000 0.212 302 R C 2.383 178.657 176.300 -0.044 0.000 0.878 302 R CA 0.707 56.784 56.100 -0.038 0.000 1.022 302 R CB -0.381 29.905 30.300 -0.024 0.000 1.265 302 R HN 0.773 nan 8.270 nan 0.000 0.620 303 S N 0.970 116.634 115.700 -0.059 0.000 2.522 303 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 303 S C 1.057 175.607 174.600 -0.084 0.000 0.986 303 S CA 0.592 58.753 58.200 -0.066 0.000 0.929 303 S CB -0.189 62.962 63.200 -0.081 0.000 0.769 303 S HN 0.384 nan 8.310 nan 0.000 0.529 304 T N -1.399 113.099 114.554 -0.094 0.000 2.841 304 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 304 T C -1.465 173.191 174.700 -0.073 0.000 1.166 304 T CA -0.958 61.083 62.100 -0.098 0.000 1.007 304 T CB 1.855 70.633 68.868 -0.151 0.000 1.253 304 T HN -0.026 nan 8.240 nan 0.000 0.511 305 E N 0.997 121.161 120.200 -0.059 0.000 2.248 305 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 305 E C -0.082 176.485 176.600 -0.054 0.000 1.008 305 E CA -0.715 55.658 56.400 -0.045 0.000 0.856 305 E CB 0.967 30.653 29.700 -0.022 0.000 1.120 305 E HN 0.732 nan 8.360 nan 0.000 0.397 306 K N 1.315 121.683 120.400 -0.053 0.000 3.020 306 K HA -0.279 4.040 4.320 -0.000 0.000 0.266 306 K C -0.535 176.004 176.600 -0.102 0.000 1.067 306 K CA 1.037 57.285 56.287 -0.065 0.000 0.780 306 K CB -2.085 30.391 32.500 -0.040 0.000 1.220 306 K HN 0.909 nan 8.250 nan 0.000 0.483 307 N N -2.265 116.366 118.700 -0.115 0.000 2.741 307 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 307 N C 0.187 175.604 175.510 -0.155 0.000 1.112 307 N CA 0.512 53.470 53.050 -0.153 0.000 0.750 307 N CB -0.754 37.602 38.487 -0.218 0.000 1.119 307 N HN 0.658 nan 8.380 nan 0.000 0.561 308 A N 0.370 123.112 122.820 -0.129 0.000 2.547 308 A HA 0.305 4.625 4.320 -0.000 0.000 0.233 308 A C 0.478 177.951 177.584 -0.185 0.000 1.067 308 A CA 0.405 52.359 52.037 -0.138 0.000 0.763 308 A CB 0.272 19.201 19.000 -0.120 0.000 1.007 308 A HN 0.312 nan 8.150 nan 0.000 0.506 309 L N 2.759 123.861 121.223 -0.201 0.000 2.265 309 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 309 L C 0.234 176.944 176.870 -0.266 0.000 1.033 309 L CA -0.789 53.901 54.840 -0.251 0.000 0.814 309 L CB 0.696 42.578 42.059 -0.295 0.000 1.203 309 L HN 0.915 nan 8.230 nan 0.000 0.423 310 N N 0.434 118.859 118.700 -0.459 0.000 2.604 310 N HA 0.303 5.043 4.740 -0.000 0.000 0.297 310 N C 0.685 175.865 175.510 -0.550 0.000 1.266 310 N CA -0.770 51.740 53.050 -0.899 0.000 0.961 310 N CB 0.264 37.755 38.487 -1.661 0.000 1.166 310 N HN 0.321 nan 8.380 nan 0.000 0.601 311 T N -0.179 114.046 114.554 -0.549 0.000 2.720 311 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 311 T C 1.024 175.641 174.700 -0.138 0.000 1.037 311 T CA 1.798 63.824 62.100 -0.123 0.000 1.144 311 T CB -0.280 68.603 68.868 0.025 0.000 0.864 311 T HN 0.550 nan 8.240 nan 0.000 0.444 312 E N 0.569 120.657 120.200 -0.187 0.000 2.072 312 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 312 E C 2.392 178.925 176.600 -0.111 0.000 0.982 312 E CA 0.429 56.765 56.400 -0.107 0.000 0.803 312 E CB -0.617 29.034 29.700 -0.081 0.000 0.755 312 E HN 0.227 nan 8.360 nan 0.000 0.453 313 V N 1.054 120.859 119.914 -0.181 0.000 2.287 313 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 313 V C 2.187 178.189 176.094 -0.152 0.000 1.053 313 V CA 1.693 63.899 62.300 -0.156 0.000 1.027 313 V CB -0.481 31.223 31.823 -0.198 0.000 0.646 313 V HN 0.262 nan 8.190 nan 0.000 0.447 314 I N -0.380 120.049 120.570 -0.235 0.000 2.163 314 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 314 I C 2.571 178.655 176.117 -0.055 0.000 1.085 314 I CA 1.798 62.925 61.300 -0.288 0.000 1.347 314 I CB -0.422 37.312 38.000 -0.443 0.000 1.044 314 I HN 0.287 nan 8.210 nan 0.000 0.408 315 K N 0.426 120.808 120.400 -0.030 0.000 2.147 315 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 315 K C 1.954 178.585 176.600 0.053 0.000 1.049 315 K CA 1.354 57.658 56.287 0.028 0.000 0.936 315 K CB -0.143 32.372 32.500 0.024 0.000 0.722 315 K HN 0.433 nan 8.250 nan 0.000 0.446 316 E N 0.782 121.007 120.200 0.043 0.000 2.072 316 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 316 E C 2.088 178.652 176.600 -0.060 0.000 0.985 316 E CA 0.922 57.366 56.400 0.074 0.000 0.801 316 E CB -0.119 29.616 29.700 0.059 0.000 0.750 316 E HN 0.278 nan 8.360 nan 0.000 0.452 317 I N 0.908 121.447 120.570 -0.051 0.000 2.163 317 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 317 I C 2.453 178.519 176.117 -0.085 0.000 1.085 317 I CA 0.908 62.173 61.300 -0.059 0.000 1.347 317 I CB -0.352 37.731 38.000 0.139 0.000 1.044 317 I HN -0.016 nan 8.210 nan 0.000 0.408 318 V N 1.619 121.545 119.914 0.020 0.000 2.332 318 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 318 V C 2.302 178.386 176.094 -0.017 0.000 1.055 318 V CA 2.515 64.811 62.300 -0.006 0.000 1.038 318 V CB -1.028 30.843 31.823 0.079 0.000 0.651 318 V HN 0.620 nan 8.190 nan 0.000 0.450 319 N N 0.491 119.213 118.700 0.037 0.000 2.188 319 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 319 N C 1.846 177.412 175.510 0.093 0.000 1.018 319 N CA 1.411 54.514 53.050 0.089 0.000 0.858 319 N CB -0.062 38.517 38.487 0.153 0.000 0.989 319 N HN 0.435 nan 8.380 nan 0.000 0.426 320 A N 1.542 124.364 122.820 0.003 0.000 1.898 320 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 320 A C 2.358 179.889 177.584 -0.088 0.000 1.181 320 A CA 0.598 52.596 52.037 -0.066 0.000 0.620 320 A CB -0.614 18.189 19.000 -0.329 0.000 0.819 320 A HN 0.314 nan 8.150 nan 0.000 0.442 321 L N -0.350 120.758 121.223 -0.193 0.000 2.046 321 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 321 L C 2.320 179.213 176.870 0.038 0.000 1.077 321 L CA 1.609 56.285 54.840 -0.273 0.000 0.747 321 L CB -0.633 41.063 42.059 -0.605 0.000 0.896 321 L HN 0.505 nan 8.230 nan 0.000 0.432 322 N N -0.992 117.728 118.700 0.033 0.000 2.205 322 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 322 N C 1.844 177.408 175.510 0.090 0.000 1.015 322 N CA 1.318 54.418 53.050 0.084 0.000 0.862 322 N CB 0.013 38.529 38.487 0.050 0.000 0.986 322 N HN 0.212 nan 8.380 nan 0.000 0.429 323 S N 0.349 116.099 115.700 0.082 0.000 2.395 323 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 323 S C 2.127 176.777 174.600 0.084 0.000 1.027 323 S CA 0.619 58.865 58.200 0.076 0.000 0.965 323 S CB -0.068 63.184 63.200 0.087 0.000 0.812 323 S HN 0.422 nan 8.310 nan 0.000 0.482 324 A N 1.766 124.655 122.820 0.114 0.000 1.933 324 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 324 A C 2.316 180.007 177.584 0.177 0.000 1.175 324 A CA 1.686 53.817 52.037 0.158 0.000 0.628 324 A CB -1.009 18.104 19.000 0.188 0.000 0.814 324 A HN 0.501 nan 8.150 nan 0.000 0.444 325 A N -0.270 122.674 122.820 0.206 0.000 1.940 325 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 325 A C 2.403 179.957 177.584 -0.050 0.000 1.176 325 A CA 2.074 54.081 52.037 -0.050 0.000 0.631 325 A CB -0.808 18.154 19.000 -0.065 0.000 0.814 325 A HN 1.085 nan 8.150 nan 0.000 0.446 326 A N -0.820 122.003 122.820 0.005 0.000 2.072 326 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 326 A C 0.864 178.449 177.584 0.002 0.000 1.156 326 A CA 0.413 52.448 52.037 -0.004 0.000 0.701 326 A CB -0.308 18.696 19.000 0.007 0.000 0.816 326 A HN 0.436 nan 8.150 nan 0.000 0.458 327 D N 0.824 121.235 120.400 0.019 0.000 2.319 327 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 327 D C 0.230 176.535 176.300 0.008 0.000 1.304 327 D CA 0.905 54.916 54.000 0.019 0.000 0.894 327 D CB 0.367 41.189 40.800 0.038 0.000 1.183 327 D HN 0.458 nan 8.370 nan 0.000 0.472 328 D N -1.736 118.670 120.400 0.009 0.000 2.427 328 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 328 D C -0.343 175.971 176.300 0.024 0.000 1.157 328 D CA -0.377 53.629 54.000 0.010 0.000 0.828 328 D CB -0.503 40.301 40.800 0.006 0.000 0.974 328 D HN -0.037 nan 8.370 nan 0.000 0.498 329 S N 0.478 116.199 115.700 0.035 0.000 2.563 329 S HA 0.053 4.523 4.470 -0.000 0.000 0.284 329 S C 1.189 175.836 174.600 0.078 0.000 1.331 329 S CA -0.311 57.929 58.200 0.067 0.000 1.047 329 S CB 1.733 64.989 63.200 0.094 0.000 0.859 329 S HN 0.197 nan 8.310 nan 0.000 0.514 330 K N 0.181 120.646 120.400 0.108 0.000 2.166 330 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 330 K C 0.305 176.970 176.600 0.109 0.000 1.052 330 K CA 0.699 57.043 56.287 0.095 0.000 0.969 330 K CB -0.277 32.284 32.500 0.102 0.000 0.761 330 K HN 0.620 nan 8.250 nan 0.000 0.459 331 L N -3.689 117.628 121.223 0.157 0.000 2.502 331 L HA 0.593 4.933 4.340 -0.000 0.000 0.253 331 L C -0.844 176.155 176.870 0.215 0.000 1.070 331 L CA -1.268 53.669 54.840 0.161 0.000 0.871 331 L CB 1.490 43.605 42.059 0.093 0.000 1.487 331 L HN -0.402 nan 8.230 nan 0.000 0.408 332 V N 1.623 121.647 119.914 0.183 0.000 2.495 332 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 332 V C -0.614 175.545 176.094 0.110 0.000 1.031 332 V CA -0.440 61.954 62.300 0.158 0.000 0.871 332 V CB 1.690 33.535 31.823 0.037 0.000 0.988 332 V HN 0.708 nan 8.190 nan 0.000 0.432 333 L N 5.507 126.829 121.223 0.166 0.000 2.275 333 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 333 L C -1.015 175.988 176.870 0.221 0.000 1.046 333 L CA 0.059 54.961 54.840 0.103 0.000 0.805 333 L CB 0.942 43.031 42.059 0.051 0.000 1.193 333 L HN 0.550 nan 8.230 nan 0.000 0.426 334 F N 5.621 125.586 119.950 0.026 0.000 2.375 334 F HA 0.713 5.240 4.527 -0.000 0.000 0.361 334 F C -0.121 175.779 175.800 0.166 0.000 1.117 334 F CA -0.393 57.662 58.000 0.091 0.000 1.037 334 F CB 1.019 40.093 39.000 0.124 0.000 1.192 334 F HN 0.684 nan 8.300 nan 0.000 0.452 335 S N 4.383 120.106 115.700 0.039 0.000 2.806 335 S HA 1.010 5.479 4.470 -0.000 0.000 0.306 335 S C -1.111 173.441 174.600 -0.080 0.000 1.167 335 S CA -0.499 57.708 58.200 0.012 0.000 0.847 335 S CB 1.566 64.806 63.200 0.067 0.000 1.216 335 S HN 1.145 nan 8.310 nan 0.000 0.532 336 A N -0.279 122.541 122.820 -0.001 0.000 2.539 336 A HA 0.938 5.258 4.320 -0.000 0.000 0.296 336 A C -0.555 177.019 177.584 -0.017 0.000 1.073 336 A CA -0.531 51.450 52.037 -0.094 0.000 0.700 336 A CB 1.237 20.089 19.000 -0.245 0.000 1.296 336 A HN 1.812 nan 8.150 nan 0.000 0.405 337 A N 0.233 123.027 122.820 -0.044 0.000 2.340 337 A HA 0.991 5.311 4.320 -0.000 0.000 0.331 337 A C 0.499 178.062 177.584 -0.035 0.000 1.140 337 A CA 0.136 52.163 52.037 -0.018 0.000 0.801 337 A CB 0.957 19.950 19.000 -0.012 0.000 1.234 337 A HN 2.906 nan 8.150 nan 0.000 0.469 338 G N -0.229 108.559 108.800 -0.019 0.000 2.541 338 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 338 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 338 G C 0.694 175.576 174.900 -0.029 0.000 1.286 338 G CA 0.452 45.536 45.100 -0.028 0.000 0.894 338 G HN 2.054 nan 8.290 nan 0.000 0.575 339 S N -1.894 113.787 115.700 -0.032 0.000 2.474 339 S HA 0.264 4.734 4.470 -0.000 0.000 0.235 339 S C 0.975 175.531 174.600 -0.074 0.000 0.997 339 S CA 1.592 59.769 58.200 -0.039 0.000 0.949 339 S CB 0.135 63.321 63.200 -0.023 0.000 0.766 339 S HN 1.542 nan 8.310 nan 0.000 0.517 340 V N 1.954 121.816 119.914 -0.086 0.000 2.555 340 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 340 V C 0.504 176.533 176.094 -0.107 0.000 1.038 340 V CA -0.900 61.323 62.300 -0.129 0.000 0.887 340 V CB 1.413 33.158 31.823 -0.130 0.000 0.991 340 V HN 0.355 nan 8.190 nan 0.000 0.434 341 F N 3.520 123.322 119.950 -0.247 0.000 2.060 341 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 341 F C 0.853 176.549 175.800 -0.173 0.000 1.120 341 F CA 1.277 59.148 58.000 -0.215 0.000 1.205 341 F CB 0.262 39.113 39.000 -0.248 0.000 0.986 341 F HN 0.548 nan 8.300 nan 0.000 0.470 342 C N 1.519 120.654 119.300 -0.274 0.000 3.018 342 C HA 0.274 4.734 4.460 -0.000 0.000 0.413 342 C C 1.047 175.993 174.990 -0.075 0.000 1.015 342 C CA -1.156 57.694 59.018 -0.281 0.000 1.233 342 C CB -0.554 26.933 27.740 -0.422 0.000 1.630 342 C HN 0.710 nan 8.230 nan 0.000 0.532 343 C N 4.281 123.541 119.300 -0.066 0.000 2.546 343 C HA 0.589 5.049 4.460 -0.000 0.000 0.275 343 C C 1.599 176.633 174.990 0.073 0.000 1.393 343 C CA 0.653 59.682 59.018 0.018 0.000 1.703 343 C CB -2.122 25.637 27.740 0.031 0.000 1.710 343 C HN 2.303 nan 8.230 nan 0.000 0.581 344 G N 1.255 110.073 108.800 0.031 0.000 2.553 344 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 344 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 344 G C -0.449 174.385 174.900 -0.110 0.000 1.277 344 G CA -0.188 44.932 45.100 0.034 0.000 0.910 344 G HN 0.749 nan 8.290 nan 0.000 0.576 345 L N 1.192 122.273 121.223 -0.237 0.000 2.540 345 L HA 0.145 4.485 4.340 -0.000 0.000 0.276 345 L C 0.659 177.188 176.870 -0.568 0.000 1.212 345 L CA 0.115 54.660 54.840 -0.491 0.000 0.893 345 L CB 0.321 41.828 42.059 -0.920 0.000 1.138 345 L HN 0.601 nan 8.230 nan 0.000 0.491 346 D N 3.155 123.383 120.400 -0.286 0.000 2.416 346 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 346 D C 0.782 177.047 176.300 -0.058 0.000 1.250 346 D CA 0.008 53.906 54.000 -0.170 0.000 0.967 346 D CB 0.413 41.110 40.800 -0.172 0.000 1.059 346 D HN 0.255 nan 8.370 nan 0.000 0.512 347 F N 1.877 121.855 119.950 0.047 0.000 2.186 347 F HA 0.033 4.560 4.527 0.000 0.000 0.299 347 F C 2.585 178.406 175.800 0.035 0.000 1.090 347 F CA 1.063 59.073 58.000 0.016 0.000 1.307 347 F CB -0.637 38.281 39.000 -0.137 0.000 1.019 347 F HN 0.476 nan 8.300 nan 0.000 0.489 348 G N -1.053 107.852 108.800 0.175 0.000 2.469 348 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 348 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 348 G C 1.626 176.554 174.900 0.046 0.000 1.150 348 G CA 1.165 46.317 45.100 0.086 0.000 0.763 348 G HN 0.438 nan 8.290 nan 0.000 0.561 349 Y N 0.538 120.773 120.300 -0.110 0.000 2.163 349 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 349 Y C 2.388 178.146 175.900 -0.237 0.000 1.136 349 Y CA 1.439 59.397 58.100 -0.237 0.000 1.147 349 Y CB -0.348 37.905 38.460 -0.345 0.000 0.987 349 Y HN 0.169 nan 8.280 nan 0.000 0.509 350 F N -1.349 118.693 119.950 0.152 0.000 2.186 350 F HA -0.166 4.362 4.527 0.000 0.000 0.299 350 F C 2.522 178.291 175.800 -0.051 0.000 1.090 350 F CA 1.307 59.335 58.000 0.048 0.000 1.307 350 F CB -0.688 38.293 39.000 -0.031 0.000 1.019 350 F HN -0.066 nan 8.300 nan 0.000 0.489 351 V N 0.634 120.618 119.914 0.116 0.000 2.407 351 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 351 V C 2.645 178.715 176.094 -0.040 0.000 1.055 351 V CA 2.440 64.760 62.300 0.033 0.000 1.049 351 V CB -0.741 31.102 31.823 0.032 0.000 0.662 351 V HN 0.375 nan 8.190 nan 0.000 0.455 352 K N -1.138 119.180 120.400 -0.136 0.000 2.057 352 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 352 K C 1.812 178.267 176.600 -0.242 0.000 1.049 352 K CA 2.112 58.263 56.287 -0.226 0.000 0.931 352 K CB -1.282 31.012 32.500 -0.343 0.000 0.714 352 K HN 0.800 nan 8.250 nan 0.000 0.440 353 H N -0.766 118.184 119.070 -0.200 0.000 2.387 353 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 353 H C 1.953 177.243 175.328 -0.065 0.000 1.090 353 H CA 1.178 57.130 56.048 -0.161 0.000 1.332 353 H CB 0.138 29.770 29.762 -0.216 0.000 1.386 353 H HN 0.227 nan 8.280 nan 0.000 0.516 354 L N 0.231 121.500 121.223 0.076 0.000 2.551 354 L HA -0.009 4.331 4.340 -0.000 0.000 0.228 354 L C 2.325 179.212 176.870 0.030 0.000 1.153 354 L CA 1.163 56.037 54.840 0.057 0.000 0.851 354 L CB -0.225 41.858 42.059 0.039 0.000 0.959 354 L HN 0.248 nan 8.230 nan 0.000 0.451 355 R N -0.972 119.532 120.500 0.006 0.000 2.468 355 R HA 0.255 4.595 4.340 -0.000 0.000 0.280 355 R C 0.866 177.161 176.300 -0.007 0.000 0.963 355 R CA 0.407 56.504 56.100 -0.005 0.000 1.083 355 R CB -1.252 29.033 30.300 -0.024 0.000 1.200 355 R HN 0.535 nan 8.270 nan 0.000 0.541 356 N N 0.399 119.100 118.700 0.002 0.000 2.236 356 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 356 N C 0.098 175.617 175.510 0.015 0.000 1.114 356 N CA 0.736 53.789 53.050 0.005 0.000 0.859 356 N CB 0.389 38.880 38.487 0.007 0.000 0.982 356 N HN 0.763 nan 8.380 nan 0.000 0.493 357 N N 1.159 119.872 118.700 0.022 0.000 4.837 357 N HA -0.141 4.599 4.740 -0.000 0.000 0.363 357 N C 0.167 175.699 175.510 0.037 0.000 1.928 357 N CA 0.649 53.716 53.050 0.028 0.000 2.720 357 N CB -0.517 nan 38.487 nan 0.000 0.454 357 N HN 0.505 nan 8.380 nan 0.000 0.673 358 R N -2.077 118.450 120.500 0.044 0.000 2.988 358 R HA 0.660 5.000 4.340 -0.000 0.000 0.091 358 R C 1.848 178.183 176.300 0.059 0.000 0.482 358 R CA 0.462 56.590 56.100 0.046 0.000 0.268 358 R CB -0.553 29.768 30.300 0.036 0.000 0.346 358 R HN 1.404 nan 8.270 nan 0.000 0.315 359 N N 1.163 119.895 118.700 0.054 0.000 2.289 359 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 359 N C 1.848 177.395 175.510 0.061 0.000 1.016 359 N CA 2.306 55.393 53.050 0.061 0.000 0.872 359 N CB -1.099 37.417 38.487 0.048 0.000 0.973 359 N HN 0.661 nan 8.380 nan 0.000 0.433 360 T N -2.475 112.108 114.554 0.049 0.000 2.622 360 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 360 T C 2.332 177.063 174.700 0.052 0.000 1.047 360 T CA 2.254 64.380 62.100 0.044 0.000 1.159 360 T CB -0.847 68.040 68.868 0.032 0.000 0.863 360 T HN 0.666 nan 8.240 nan 0.000 0.422 361 A N 1.201 124.055 122.820 0.057 0.000 1.902 361 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 361 A C 2.748 180.388 177.584 0.094 0.000 1.181 361 A CA 2.263 54.342 52.037 0.069 0.000 0.623 361 A CB -1.467 17.582 19.000 0.081 0.000 0.818 361 A HN 0.578 nan 8.150 nan 0.000 0.443 362 S N -0.717 115.045 115.700 0.103 0.000 2.378 362 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 362 S C 1.882 176.569 174.600 0.145 0.000 1.052 362 S CA 1.917 60.206 58.200 0.147 0.000 1.084 362 S CB -0.413 62.881 63.200 0.157 0.000 0.950 362 S HN 0.332 nan 8.310 nan 0.000 0.440 363 L N 1.633 122.919 121.223 0.104 0.000 2.083 363 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 363 L C 2.440 179.358 176.870 0.080 0.000 1.083 363 L CA 1.751 56.642 54.840 0.085 0.000 0.752 363 L CB -1.240 40.856 42.059 0.062 0.000 0.899 363 L HN 0.422 nan 8.230 nan 0.000 0.433 364 E N -1.133 119.112 120.200 0.075 0.000 2.047 364 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 364 E C 2.173 178.832 176.600 0.099 0.000 0.987 364 E CA 1.403 57.847 56.400 0.073 0.000 0.799 364 E CB -0.226 29.505 29.700 0.053 0.000 0.752 364 E HN 0.457 nan 8.360 nan 0.000 0.449 365 M N 0.886 120.551 119.600 0.107 0.000 2.117 365 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 365 M C 2.126 178.439 176.300 0.021 0.000 1.065 365 M CA 1.369 56.691 55.300 0.038 0.000 1.114 365 M CB 0.075 32.601 32.600 -0.123 0.000 1.361 365 M HN -0.026 nan 8.290 nan 0.000 0.408 366 V N 1.046 121.031 119.914 0.118 0.000 2.358 366 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 366 V C 1.942 178.096 176.094 0.101 0.000 1.047 366 V CA 2.369 64.757 62.300 0.147 0.000 1.035 366 V CB -1.035 30.880 31.823 0.152 0.000 0.658 366 V HN 0.573 nan 8.190 nan 0.000 0.452 367 D N -0.063 120.389 120.400 0.088 0.000 2.123 367 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 367 D C 2.167 178.523 176.300 0.093 0.000 0.992 367 D CA 1.975 56.023 54.000 0.080 0.000 0.833 367 D CB -0.099 40.742 40.800 0.069 0.000 0.954 367 D HN 0.397 nan 8.370 nan 0.000 0.455 368 T N -0.161 114.451 114.554 0.097 0.000 2.708 368 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 368 T C 2.064 176.844 174.700 0.133 0.000 1.037 368 T CA 1.151 63.316 62.100 0.109 0.000 1.146 368 T CB -0.271 68.673 68.868 0.127 0.000 0.865 368 T HN 0.193 nan 8.240 nan 0.000 0.435 369 I N 0.756 121.394 120.570 0.112 0.000 2.202 369 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 369 I C 2.576 178.821 176.117 0.214 0.000 1.091 369 I CA 1.251 62.654 61.300 0.172 0.000 1.368 369 I CB -0.304 37.777 38.000 0.135 0.000 1.058 369 I HN 0.171 nan 8.210 nan 0.000 0.410 370 K N 1.104 121.590 120.400 0.144 0.000 2.044 370 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 370 K C 1.910 178.590 176.600 0.132 0.000 1.049 370 K CA 2.034 58.390 56.287 0.115 0.000 0.927 370 K CB -0.070 32.478 32.500 0.080 0.000 0.713 370 K HN 0.277 nan 8.250 nan 0.000 0.443 371 N N -0.088 118.701 118.700 0.148 0.000 2.270 371 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 371 N C 1.589 177.221 175.510 0.203 0.000 1.016 371 N CA 0.902 54.038 53.050 0.143 0.000 0.870 371 N CB -0.361 38.196 38.487 0.118 0.000 0.979 371 N HN 0.174 nan 8.380 nan 0.000 0.431 372 F N 2.358 122.363 119.950 0.091 0.000 2.046 372 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 372 F C 2.219 178.165 175.800 0.243 0.000 1.123 372 F CA 1.031 59.115 58.000 0.141 0.000 1.199 372 F CB -0.679 38.401 39.000 0.133 0.000 0.972 372 F HN -0.240 nan 8.300 nan 0.000 0.474 373 V N 0.741 120.728 119.914 0.123 0.000 2.324 373 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 373 V C 2.224 178.361 176.094 0.070 0.000 1.060 373 V CA 2.297 64.606 62.300 0.016 0.000 1.042 373 V CB -1.109 30.747 31.823 0.056 0.000 0.650 373 V HN 0.439 nan 8.190 nan 0.000 0.450 374 N N -0.083 118.665 118.700 0.080 0.000 2.166 374 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 374 N C 1.773 177.313 175.510 0.050 0.000 1.019 374 N CA 1.883 54.972 53.050 0.065 0.000 0.856 374 N CB -0.258 38.265 38.487 0.061 0.000 0.993 374 N HN 0.483 nan 8.380 nan 0.000 0.426 375 T N -0.362 114.204 114.554 0.019 0.000 2.684 375 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 375 T C 1.427 176.040 174.700 -0.145 0.000 1.036 375 T CA 1.301 63.357 62.100 -0.074 0.000 1.148 375 T CB -0.496 68.272 68.868 -0.167 0.000 0.863 375 T HN 0.192 nan 8.240 nan 0.000 0.436 376 F N 0.939 120.787 119.950 -0.171 0.000 2.102 376 F HA 0.037 4.564 4.527 0.000 0.000 0.298 376 F C 2.222 178.006 175.800 -0.026 0.000 1.105 376 F CA 0.788 58.695 58.000 -0.155 0.000 1.239 376 F CB -0.653 38.194 39.000 -0.255 0.000 0.991 376 F HN 0.100 nan 8.300 nan 0.000 0.474 377 I N -0.335 120.329 120.570 0.156 0.000 2.151 377 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 377 I C 2.146 178.318 176.117 0.091 0.000 1.080 377 I CA 1.264 62.627 61.300 0.104 0.000 1.339 377 I CB -0.477 37.564 38.000 0.069 0.000 1.039 377 I HN 0.188 nan 8.210 nan 0.000 0.409 378 Q N -0.109 119.739 119.800 0.080 0.000 2.432 378 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 378 Q C 0.441 176.479 176.000 0.063 0.000 0.945 378 Q CA 0.184 56.020 55.803 0.055 0.000 0.924 378 Q CB -0.191 28.569 28.738 0.037 0.000 1.016 378 Q HN 0.333 nan 8.270 nan 0.000 0.503 379 F N 1.774 121.685 119.950 -0.065 0.000 2.543 379 F HA -0.025 4.502 4.527 -0.000 0.000 0.375 379 F C 1.311 177.083 175.800 -0.047 0.000 1.075 379 F CA 0.558 58.506 58.000 -0.087 0.000 1.225 379 F CB 0.689 39.594 39.000 -0.159 0.000 1.099 379 F HN -0.213 nan 8.300 nan 0.000 0.561 380 K N 3.498 123.548 120.400 -0.584 0.000 2.323 380 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 380 K C 0.120 176.551 176.600 -0.280 0.000 1.043 380 K CA 0.454 56.539 56.287 -0.337 0.000 0.997 380 K CB 0.289 32.611 32.500 -0.297 0.000 0.807 380 K HN 0.500 nan 8.250 nan 0.000 0.497 381 K N 1.264 121.392 120.400 -0.452 0.000 2.098 381 K HA 0.254 4.574 4.320 -0.000 0.000 0.258 381 K C -2.691 173.999 176.600 0.150 0.000 0.973 381 K CA -2.296 53.927 56.287 -0.106 0.000 0.898 381 K CB 0.994 33.450 32.500 -0.074 0.000 1.057 381 K HN -0.240 nan 8.250 nan 0.000 0.447 382 P HA 0.062 nan 4.420 nan 0.000 0.268 382 P C -0.705 176.686 177.300 0.151 0.000 1.205 382 P CA 0.279 63.452 63.100 0.122 0.000 0.771 382 P CB 0.409 32.149 31.700 0.068 0.000 0.858 383 I N 2.614 123.252 120.570 0.114 0.000 2.382 383 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 383 I C -0.358 175.750 176.117 -0.015 0.000 1.002 383 I CA -1.022 60.316 61.300 0.063 0.000 1.135 383 I CB 1.795 39.831 38.000 0.061 0.000 1.288 383 I HN -0.050 nan 8.210 nan 0.000 0.448 384 V N 7.236 127.086 119.914 -0.106 0.000 2.370 384 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 384 V C -0.009 175.972 176.094 -0.188 0.000 1.029 384 V CA -0.611 61.494 62.300 -0.325 0.000 0.870 384 V CB 2.076 33.518 31.823 -0.635 0.000 0.984 384 V HN 0.486 nan 8.190 nan 0.000 0.451 385 V N 5.201 125.016 119.914 -0.166 0.000 2.427 385 V HA 0.594 4.714 4.120 -0.000 0.000 0.286 385 V C 0.229 176.261 176.094 -0.104 0.000 1.034 385 V CA 0.100 62.377 62.300 -0.039 0.000 0.893 385 V CB 2.074 33.949 31.823 0.086 0.000 0.982 385 V HN 0.897 nan 8.190 nan 0.000 0.452 386 S N 5.706 121.380 115.700 -0.044 0.000 2.448 386 S HA 0.597 5.067 4.470 -0.000 0.000 0.320 386 S C -0.848 173.764 174.600 0.019 0.000 1.071 386 S CA -0.573 57.669 58.200 0.069 0.000 1.113 386 S CB 0.855 64.089 63.200 0.056 0.000 0.972 386 S HN 0.720 nan 8.310 nan 0.000 0.465 387 V N 6.136 126.038 119.914 -0.019 0.000 2.328 387 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 387 V C 0.504 176.509 176.094 -0.149 0.000 1.021 387 V CA -0.711 61.419 62.300 -0.284 0.000 0.838 387 V CB 1.101 32.652 31.823 -0.452 0.000 0.999 387 V HN 0.864 nan 8.190 nan 0.000 0.447 388 N N 3.343 122.008 118.700 -0.058 0.000 2.275 388 N HA 0.399 5.139 4.740 -0.000 0.000 0.236 388 N C 0.109 175.521 175.510 -0.163 0.000 1.154 388 N CA 0.591 53.544 53.050 -0.163 0.000 0.866 388 N CB 0.969 39.521 38.487 0.109 0.000 1.093 388 N HN 0.877 nan 8.380 nan 0.000 0.515 389 G N -0.600 108.077 108.800 -0.206 0.000 2.488 389 G HA2 0.317 4.277 3.960 -0.000 0.000 0.301 389 G HA3 0.317 4.277 3.960 -0.000 0.000 0.301 389 G C -3.155 171.449 174.900 -0.493 0.000 1.339 389 G CA -0.842 44.091 45.100 -0.279 0.000 0.803 389 G HN -0.129 nan 8.290 nan 0.000 0.482 390 P HA 0.377 nan 4.420 nan 0.000 0.264 390 P C -0.383 176.531 177.300 -0.644 0.000 1.183 390 P CA 0.394 62.776 63.100 -1.196 0.000 0.763 390 P CB 0.987 31.729 31.700 -1.596 0.000 0.807 391 A N 4.258 126.692 122.820 -0.643 0.000 2.304 391 A HA 0.722 5.042 4.320 -0.000 0.000 0.314 391 A C -0.600 176.953 177.584 -0.051 0.000 1.187 391 A CA -0.574 51.383 52.037 -0.134 0.000 0.810 391 A CB 0.344 19.342 19.000 -0.005 0.000 1.183 391 A HN 0.447 nan 8.150 nan 0.000 0.487 392 I N 2.325 122.935 120.570 0.067 0.000 2.569 392 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 392 I C 0.915 177.176 176.117 0.240 0.000 1.088 392 I CA -0.003 61.384 61.300 0.145 0.000 1.047 392 I CB 2.040 40.133 38.000 0.155 0.000 1.237 392 I HN 1.118 nan 8.210 nan 0.000 0.421 393 G N 4.138 113.080 108.800 0.237 0.000 2.561 393 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.289 393 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.289 393 G C 0.522 175.614 174.900 0.320 0.000 1.169 393 G CA 0.554 45.856 45.100 0.336 0.000 0.980 393 G HN 0.621 nan 8.290 nan 0.000 0.550 394 L N 2.520 123.959 121.223 0.360 0.000 2.261 394 L HA 0.186 4.526 4.340 -0.000 0.000 0.216 394 L C 2.996 180.031 176.870 0.276 0.000 1.114 394 L CA 3.075 58.098 54.840 0.306 0.000 0.777 394 L CB -0.999 41.223 42.059 0.271 0.000 0.910 394 L HN 1.043 nan 8.230 nan 0.000 0.440 395 G N -1.180 107.768 108.800 0.247 0.000 2.442 395 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 395 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 395 G C 1.509 176.620 174.900 0.353 0.000 1.141 395 G CA 0.775 46.038 45.100 0.270 0.000 0.763 395 G HN 0.591 nan 8.290 nan 0.000 0.554 396 A N 0.697 123.705 122.820 0.313 0.000 1.997 396 A HA 0.209 4.529 4.320 -0.000 0.000 0.212 396 A C 2.618 180.418 177.584 0.360 0.000 1.178 396 A CA 1.730 53.983 52.037 0.360 0.000 0.698 396 A CB -0.405 18.830 19.000 0.392 0.000 0.842 396 A HN 0.659 nan 8.150 nan 0.000 0.458 397 S N 0.761 116.649 115.700 0.313 0.000 2.453 397 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 397 S C 1.723 176.407 174.600 0.139 0.000 1.005 397 S CA 1.017 59.366 58.200 0.248 0.000 0.949 397 S CB -0.496 62.814 63.200 0.183 0.000 0.774 397 S HN 0.744 nan 8.310 nan 0.000 0.510 398 I N 0.694 121.305 120.570 0.068 0.000 3.111 398 I HA 0.154 4.324 4.170 -0.000 0.000 0.272 398 I C 1.752 177.798 176.117 -0.119 0.000 1.268 398 I CA 0.313 61.512 61.300 -0.170 0.000 1.467 398 I CB -1.775 35.867 38.000 -0.597 0.000 1.087 398 I HN 0.277 nan 8.210 nan 0.000 0.467 399 L N 1.495 122.751 121.223 0.055 0.000 2.013 399 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 399 L C -0.113 176.781 176.870 0.041 0.000 1.073 399 L CA 1.726 56.599 54.840 0.055 0.000 0.753 399 L CB -2.419 39.675 42.059 0.057 0.000 0.890 399 L HN 0.232 nan 8.230 nan 0.000 0.432 400 P HA -0.099 nan 4.420 nan 0.000 0.230 400 P C 1.708 179.045 177.300 0.062 0.000 1.158 400 P CA 1.029 64.179 63.100 0.083 0.000 0.769 400 P CB 0.044 31.846 31.700 0.170 0.000 0.807 401 L N -2.175 119.067 121.223 0.031 0.000 2.313 401 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 401 L C 1.301 178.228 176.870 0.095 0.000 1.119 401 L CA 0.368 55.232 54.840 0.040 0.000 0.809 401 L CB -0.706 41.335 42.059 -0.029 0.000 0.933 401 L HN 0.030 nan 8.230 nan 0.000 0.449 402 C N -0.202 119.145 119.300 0.079 0.000 2.480 402 C HA 0.073 4.533 4.460 -0.000 0.000 0.344 402 C C 1.784 176.812 174.990 0.064 0.000 1.380 402 C CA -0.686 58.397 59.018 0.108 0.000 2.386 402 C CB 0.962 28.772 27.740 0.117 0.000 2.210 402 C HN 0.408 nan 8.230 nan 0.000 0.640 403 D N -0.589 119.836 120.400 0.041 0.000 2.394 403 D HA 0.219 4.859 4.640 -0.000 0.000 0.226 403 D C -0.192 176.099 176.300 -0.014 0.000 0.990 403 D CA 0.976 54.990 54.000 0.024 0.000 0.902 403 D CB 0.309 41.130 40.800 0.036 0.000 1.038 403 D HN 0.358 nan 8.370 nan 0.000 0.499 404 L N 0.841 122.007 121.223 -0.095 0.000 2.401 404 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 404 L C -1.042 175.685 176.870 -0.238 0.000 0.991 404 L CA -0.823 53.920 54.840 -0.162 0.000 0.818 404 L CB 3.362 45.235 42.059 -0.311 0.000 1.321 404 L HN -0.351 nan 8.230 nan 0.000 0.413 405 V N 0.801 120.660 119.914 -0.092 0.000 2.409 405 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 405 V C -1.308 174.943 176.094 0.261 0.000 1.017 405 V CA -0.459 61.827 62.300 -0.022 0.000 0.841 405 V CB 1.521 33.325 31.823 -0.032 0.000 1.003 405 V HN 0.531 nan 8.190 nan 0.000 0.426 406 W N 3.463 124.831 121.300 0.113 0.000 2.329 406 W HA 0.819 5.479 4.660 -0.000 0.000 0.312 406 W C 0.128 176.794 176.519 0.246 0.000 1.054 406 W CA -1.276 56.225 57.345 0.260 0.000 1.245 406 W CB 1.762 31.300 29.460 0.130 0.000 1.255 406 W HN 0.602 nan 8.180 nan 0.000 0.436 407 A N 3.815 126.955 122.820 0.533 0.000 2.355 407 A HA 0.422 4.742 4.320 -0.000 0.000 0.317 407 A C -0.061 177.576 177.584 0.088 0.000 1.094 407 A CA -0.774 51.423 52.037 0.266 0.000 0.764 407 A CB 1.007 20.193 19.000 0.310 0.000 1.230 407 A HN 0.518 nan 8.150 nan 0.000 0.448 408 N N 1.507 119.844 118.700 -0.606 0.000 2.412 408 N HA -0.084 4.655 4.740 -0.000 0.000 0.254 408 N C 1.302 176.706 175.510 -0.177 0.000 1.232 408 N CA 0.777 53.417 53.050 -0.684 0.000 0.880 408 N CB 0.746 38.615 38.487 -1.031 0.000 1.076 408 N HN 0.805 nan 8.380 nan 0.000 0.458 409 E N 2.565 122.734 120.200 -0.051 0.000 2.273 409 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 409 E C 0.382 176.988 176.600 0.011 0.000 1.002 409 E CA 1.029 57.439 56.400 0.016 0.000 0.828 409 E CB 0.078 29.795 29.700 0.028 0.000 0.747 409 E HN 0.384 nan 8.360 nan 0.000 0.491 410 K N 0.724 121.096 120.400 -0.047 0.000 2.314 410 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 410 K C 0.842 177.430 176.600 -0.020 0.000 1.045 410 K CA 0.662 56.940 56.287 -0.016 0.000 0.988 410 K CB -0.085 32.393 32.500 -0.037 0.000 0.783 410 K HN 0.234 nan 8.250 nan 0.000 0.484 411 A N 2.379 125.123 122.820 -0.127 0.000 2.520 411 A HA 0.172 4.492 4.320 -0.000 0.000 0.235 411 A C 0.167 177.656 177.584 -0.159 0.000 1.065 411 A CA -0.013 51.853 52.037 -0.284 0.000 0.764 411 A CB -0.076 18.700 19.000 -0.372 0.000 1.002 411 A HN 0.385 nan 8.150 nan 0.000 0.502 412 W N -0.051 120.972 121.300 -0.461 0.000 2.992 412 W HA 0.777 5.437 4.660 0.000 0.000 0.342 412 W C -2.268 173.788 176.519 -0.770 0.000 1.176 412 W CA -1.433 55.693 57.345 -0.365 0.000 1.118 412 W CB 0.917 30.309 29.460 -0.114 0.000 1.457 412 W HN 0.438 nan 8.180 nan 0.000 0.573 413 F N 1.285 121.458 119.950 0.372 0.000 2.569 413 F HA 0.446 4.973 4.527 -0.000 0.000 0.312 413 F C -0.101 175.874 175.800 0.291 0.000 1.109 413 F CA -0.801 57.320 58.000 0.200 0.000 0.919 413 F CB 2.531 41.570 39.000 0.065 0.000 1.211 413 F HN 0.343 nan 8.300 nan 0.000 0.446 414 Q N 0.953 120.983 119.800 0.383 0.000 2.391 414 Q HA 0.503 4.843 4.340 -0.000 0.000 0.279 414 Q C -1.500 174.575 176.000 0.126 0.000 1.028 414 Q CA -0.765 55.200 55.803 0.269 0.000 0.836 414 Q CB 2.757 31.688 28.738 0.321 0.000 1.414 414 Q HN 0.767 nan 8.270 nan 0.000 0.397 415 T N 0.064 114.605 114.554 -0.022 0.000 3.241 415 T HA 0.427 4.777 4.350 -0.000 0.000 0.387 415 T C -2.543 171.817 174.700 -0.567 0.000 1.451 415 T CA -1.609 60.256 62.100 -0.392 0.000 1.363 415 T CB 0.831 69.388 68.868 -0.519 0.000 1.074 415 T HN 0.353 nan 8.240 nan 0.000 0.598 416 P HA 0.154 nan 4.420 nan 0.000 0.237 416 P C 0.278 177.199 177.300 -0.632 0.000 1.723 416 P CA -0.443 62.310 63.100 -0.578 0.000 0.882 416 P CB -0.509 30.789 31.700 -0.670 0.000 1.810 417 Y N 0.871 121.053 120.300 -0.196 0.000 2.128 417 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 417 Y C 2.648 178.551 175.900 0.005 0.000 1.154 417 Y CA 2.084 60.182 58.100 -0.004 0.000 1.149 417 Y CB -2.065 36.426 38.460 0.053 0.000 0.976 417 Y HN 0.198 nan 8.280 nan 0.000 0.505 418 T N -3.629 111.004 114.554 0.133 0.000 2.746 418 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 418 T C 1.907 176.634 174.700 0.046 0.000 1.039 418 T CA 1.805 63.952 62.100 0.078 0.000 1.142 418 T CB -1.071 67.827 68.868 0.049 0.000 0.866 418 T HN 0.276 nan 8.240 nan 0.000 0.444 419 T N 1.897 116.438 114.554 -0.021 0.000 2.652 419 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 419 T C 1.464 176.219 174.700 0.090 0.000 1.039 419 T CA 1.308 63.395 62.100 -0.022 0.000 1.153 419 T CB -0.609 68.186 68.868 -0.121 0.000 0.863 419 T HN 0.304 nan 8.240 nan 0.000 0.428 420 F N 1.219 121.196 119.950 0.044 0.000 2.307 420 F HA 0.147 4.674 4.527 0.000 0.000 0.301 420 F C 2.261 178.055 175.800 -0.009 0.000 1.076 420 F CA 0.481 58.461 58.000 -0.034 0.000 1.383 420 F CB -1.319 37.686 39.000 0.009 0.000 1.055 420 F HN 0.401 nan 8.300 nan 0.000 0.526 421 G N 0.398 109.333 108.800 0.225 0.000 2.147 421 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 421 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 421 G C 0.157 175.149 174.900 0.153 0.000 1.005 421 G CA 0.360 45.552 45.100 0.153 0.000 0.713 421 G HN 0.565 nan 8.290 nan 0.000 0.515 422 Q N -0.244 119.676 119.800 0.200 0.000 2.297 422 Q HA 0.790 5.130 4.340 -0.000 0.000 0.269 422 Q C 0.421 176.378 176.000 -0.073 0.000 1.051 422 Q CA -0.289 55.539 55.803 0.043 0.000 0.869 422 Q CB 1.603 30.436 28.738 0.159 0.000 1.346 422 Q HN 0.708 nan 8.270 nan 0.000 0.457 423 S N 0.128 115.677 115.700 -0.252 0.000 2.645 423 S HA 0.518 4.988 4.470 -0.000 0.000 0.266 423 S C -2.353 171.884 174.600 -0.605 0.000 1.258 423 S CA -1.149 56.857 58.200 -0.322 0.000 0.990 423 S CB 0.225 63.259 63.200 -0.276 0.000 0.967 423 S HN 0.535 nan 8.310 nan 0.000 0.556 424 P HA 0.235 nan 4.420 nan 0.000 0.268 424 P C -0.810 176.142 177.300 -0.580 0.000 1.208 424 P CA 0.036 62.525 63.100 -1.019 0.000 0.777 424 P CB 0.205 31.603 31.700 -0.503 0.000 0.875 425 D N -0.935 119.223 120.400 -0.403 0.000 2.533 425 D HA 0.511 5.151 4.640 -0.000 0.000 0.247 425 D C 0.607 176.907 176.300 -0.000 0.000 1.056 425 D CA -0.832 53.117 54.000 -0.086 0.000 1.054 425 D CB 0.121 40.965 40.800 0.072 0.000 1.400 425 D HN 0.557 nan 8.370 nan 0.000 0.533 426 G N -1.212 107.605 108.800 0.028 0.000 2.168 426 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 426 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 426 G C 0.918 175.802 174.900 -0.027 0.000 0.997 426 G CA 0.192 45.300 45.100 0.014 0.000 0.708 426 G HN 1.417 nan 8.290 nan 0.000 0.520 427 C N -1.464 117.808 119.300 -0.047 0.000 4.593 427 C HA -0.287 4.173 4.460 -0.000 0.000 0.263 427 C C 2.809 177.745 174.990 -0.090 0.000 1.378 427 C CA 1.746 60.733 59.018 -0.050 0.000 1.666 427 C CB -2.522 25.211 27.740 -0.013 0.000 1.603 427 C HN 2.088 nan 8.230 nan 0.000 0.704 428 S N 1.579 117.167 115.700 -0.187 0.000 2.440 428 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 428 S C 1.658 176.075 174.600 -0.305 0.000 1.010 428 S CA 1.848 59.785 58.200 -0.438 0.000 0.972 428 S CB -0.495 62.220 63.200 -0.809 0.000 0.774 428 S HN 1.389 nan 8.310 nan 0.000 0.501 429 S N 2.455 118.046 115.700 -0.182 0.000 2.423 429 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 429 S C 1.898 176.476 174.600 -0.037 0.000 1.014 429 S CA 0.841 58.979 58.200 -0.104 0.000 0.965 429 S CB -0.900 62.236 63.200 -0.106 0.000 0.785 429 S HN 0.911 nan 8.310 nan 0.000 0.495 430 I N 0.147 120.703 120.570 -0.024 0.000 3.172 430 I HA 0.108 4.278 4.170 -0.000 0.000 0.278 430 I C 2.332 178.490 176.117 0.067 0.000 1.174 430 I CA 0.880 62.192 61.300 0.020 0.000 1.445 430 I CB -0.802 37.206 38.000 0.012 0.000 1.175 430 I HN 0.315 nan 8.210 nan 0.000 0.447 431 T N -0.726 113.880 114.554 0.087 0.000 2.904 431 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 431 T C 1.664 176.560 174.700 0.327 0.000 1.059 431 T CA 0.937 63.141 62.100 0.173 0.000 1.137 431 T CB -0.642 68.338 68.868 0.187 0.000 0.879 431 T HN 0.281 nan 8.240 nan 0.000 0.467 432 F N 2.646 122.616 119.950 0.033 0.000 2.098 432 F HA 0.237 4.764 4.527 -0.000 0.000 0.294 432 F C -0.490 175.323 175.800 0.022 0.000 1.107 432 F CA -0.191 57.828 58.000 0.032 0.000 1.234 432 F CB -1.957 37.075 39.000 0.054 0.000 1.002 432 F HN 0.208 nan 8.300 nan 0.000 0.472 433 P HA -0.166 nan 4.420 nan 0.000 0.216 433 P C 1.434 178.784 177.300 0.083 0.000 1.150 433 P CA 1.912 65.083 63.100 0.119 0.000 0.837 433 P CB -0.098 31.653 31.700 0.085 0.000 0.786 434 K N -1.216 119.234 120.400 0.084 0.000 2.063 434 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 434 K C 2.195 178.821 176.600 0.043 0.000 1.048 434 K CA 1.489 57.810 56.287 0.057 0.000 0.928 434 K CB -0.424 32.111 32.500 0.057 0.000 0.713 434 K HN 0.154 nan 8.250 nan 0.000 0.442 435 M N -0.002 119.626 119.600 0.047 0.000 2.123 435 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 435 M C 2.087 178.382 176.300 -0.009 0.000 1.069 435 M CA 1.498 56.804 55.300 0.009 0.000 1.133 435 M CB 0.223 32.812 32.600 -0.019 0.000 1.356 435 M HN 0.199 nan 8.290 nan 0.000 0.415 436 M N -2.394 117.205 119.600 -0.002 0.000 2.279 436 M HA 0.446 4.926 4.480 -0.000 0.000 0.306 436 M C 0.417 176.722 176.300 0.008 0.000 0.965 436 M CA 0.263 55.553 55.300 -0.015 0.000 1.038 436 M CB 1.092 33.661 32.600 -0.052 0.000 1.636 436 M HN 0.142 nan 8.290 nan 0.000 0.574 437 G N 2.345 111.161 108.800 0.027 0.000 2.690 437 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 437 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 437 G C -0.100 174.827 174.900 0.045 0.000 1.277 437 G CA -0.054 45.064 45.100 0.030 0.000 0.799 437 G HN 0.341 nan 8.290 nan 0.000 0.613 438 K N 0.585 121.010 120.400 0.042 0.000 2.020 438 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 438 K C 2.918 179.549 176.600 0.051 0.000 1.050 438 K CA 2.538 58.854 56.287 0.049 0.000 0.929 438 K CB -0.434 32.087 32.500 0.035 0.000 0.714 438 K HN 1.102 nan 8.250 nan 0.000 0.443 439 A N 0.509 123.351 122.820 0.037 0.000 1.930 439 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 439 A C 2.184 179.791 177.584 0.038 0.000 1.175 439 A CA 1.966 54.023 52.037 0.033 0.000 0.627 439 A CB -0.455 18.559 19.000 0.022 0.000 0.815 439 A HN 0.391 nan 8.150 nan 0.000 0.443 440 S N -0.100 115.620 115.700 0.033 0.000 2.402 440 S HA 0.035 4.505 4.470 -0.000 0.000 0.229 440 S C 2.265 176.899 174.600 0.056 0.000 1.021 440 S CA 0.953 59.170 58.200 0.028 0.000 0.974 440 S CB -0.378 62.825 63.200 0.005 0.000 0.800 440 S HN 0.777 nan 8.310 nan 0.000 0.484 441 A N 2.488 125.363 122.820 0.091 0.000 1.877 441 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 441 A C 1.850 179.547 177.584 0.190 0.000 1.186 441 A CA 1.786 53.935 52.037 0.186 0.000 0.620 441 A CB -0.922 18.205 19.000 0.212 0.000 0.822 441 A HN 0.613 nan 8.150 nan 0.000 0.443 442 N N -0.356 118.417 118.700 0.121 0.000 2.223 442 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 442 N C 1.471 177.035 175.510 0.090 0.000 1.016 442 N CA 0.995 54.105 53.050 0.101 0.000 0.863 442 N CB -0.095 38.431 38.487 0.065 0.000 0.983 442 N HN 0.438 nan 8.380 nan 0.000 0.429 443 E N 0.592 120.836 120.200 0.073 0.000 2.160 443 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 443 E C 1.739 178.382 176.600 0.072 0.000 0.991 443 E CA 1.021 57.453 56.400 0.055 0.000 0.810 443 E CB -0.061 29.660 29.700 0.034 0.000 0.742 443 E HN 0.571 nan 8.360 nan 0.000 0.466 444 M N -0.230 119.442 119.600 0.119 0.000 2.299 444 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 444 M C 2.412 178.819 176.300 0.178 0.000 1.095 444 M CA 0.834 56.231 55.300 0.162 0.000 1.165 444 M CB -0.143 32.607 32.600 0.251 0.000 1.349 444 M HN 0.026 nan 8.290 nan 0.000 0.446 445 L N -0.211 121.151 121.223 0.232 0.000 2.056 445 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 445 L C 2.242 179.220 176.870 0.180 0.000 1.078 445 L CA 1.185 56.174 54.840 0.248 0.000 0.749 445 L CB -0.500 41.680 42.059 0.201 0.000 0.901 445 L HN 0.297 nan 8.230 nan 0.000 0.433 446 I N -0.495 120.144 120.570 0.114 0.000 2.556 446 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 446 I C 2.500 178.649 176.117 0.052 0.000 1.105 446 I CA 0.829 62.174 61.300 0.075 0.000 1.436 446 I CB -0.180 37.852 38.000 0.054 0.000 1.139 446 I HN 0.098 nan 8.210 nan 0.000 0.438 447 A N 0.279 123.126 122.820 0.044 0.000 2.178 447 A HA 0.266 4.586 4.320 -0.000 0.000 0.211 447 A C 1.784 179.371 177.584 0.004 0.000 1.157 447 A CA 0.774 52.824 52.037 0.021 0.000 0.780 447 A CB -0.552 18.458 19.000 0.017 0.000 0.828 447 A HN 0.557 nan 8.150 nan 0.000 0.476 448 G N 0.165 108.970 108.800 0.008 0.000 2.198 448 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 448 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 448 G C 0.182 175.066 174.900 -0.027 0.000 1.025 448 G CA 0.361 45.442 45.100 -0.032 0.000 0.769 448 G HN 0.741 nan 8.290 nan 0.000 0.507 449 R N -0.069 120.430 120.500 -0.000 0.000 2.539 449 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 449 R C 0.397 176.706 176.300 0.015 0.000 1.077 449 R CA -0.189 55.905 56.100 -0.009 0.000 1.097 449 R CB 0.877 31.175 30.300 -0.003 0.000 1.018 449 R HN 0.251 nan 8.270 nan 0.000 0.483 450 K N 1.932 122.318 120.400 -0.024 0.000 2.218 450 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 450 K C -0.583 176.058 176.600 0.068 0.000 1.022 450 K CA -0.596 55.702 56.287 0.018 0.000 0.946 450 K CB 0.650 33.015 32.500 -0.225 0.000 1.000 450 K HN 0.091 nan 8.250 nan 0.000 0.468 451 L N 2.289 123.630 121.223 0.198 0.000 2.322 451 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 451 L C 0.649 177.704 176.870 0.308 0.000 1.014 451 L CA -0.237 54.714 54.840 0.185 0.000 0.815 451 L CB 1.493 43.627 42.059 0.126 0.000 1.247 451 L HN 0.774 nan 8.230 nan 0.000 0.421 452 T N -0.248 114.425 114.554 0.198 0.000 2.701 452 T HA 0.330 4.680 4.350 -0.000 0.000 0.303 452 T C 1.392 176.267 174.700 0.292 0.000 1.030 452 T CA 0.076 62.313 62.100 0.229 0.000 1.010 452 T CB 0.626 69.564 68.868 0.117 0.000 1.007 452 T HN 0.622 nan 8.240 nan 0.000 0.532 453 A N 0.989 123.985 122.820 0.293 0.000 1.877 453 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 453 A C 2.619 180.265 177.584 0.103 0.000 1.186 453 A CA 1.488 53.697 52.037 0.286 0.000 0.620 453 A CB -0.798 18.343 19.000 0.235 0.000 0.822 453 A HN 0.903 nan 8.150 nan 0.000 0.443 454 R N -0.354 120.191 120.500 0.074 0.000 2.091 454 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 454 R C 2.160 178.462 176.300 0.003 0.000 1.136 454 R CA 1.719 57.835 56.100 0.026 0.000 0.959 454 R CB -0.393 29.920 30.300 0.021 0.000 0.856 454 R HN 0.693 nan 8.270 nan 0.000 0.437 455 E N 0.419 120.630 120.200 0.018 0.000 2.077 455 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 455 E C 2.036 178.607 176.600 -0.050 0.000 0.989 455 E CA 1.210 57.607 56.400 -0.005 0.000 0.800 455 E CB -0.108 29.602 29.700 0.016 0.000 0.746 455 E HN 0.378 nan 8.360 nan 0.000 0.452 456 A N 0.479 123.254 122.820 -0.075 0.000 1.969 456 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 456 A C 2.308 179.759 177.584 -0.222 0.000 1.169 456 A CA 1.077 52.979 52.037 -0.224 0.000 0.635 456 A CB -0.837 17.880 19.000 -0.472 0.000 0.810 456 A HN 0.449 nan 8.150 nan 0.000 0.445 457 C N -0.951 118.265 119.300 -0.140 0.000 2.466 457 C HA 0.215 4.675 4.460 -0.000 0.000 0.278 457 C C 3.143 178.089 174.990 -0.074 0.000 1.288 457 C CA 0.942 59.903 59.018 -0.096 0.000 1.722 457 C CB -1.166 26.546 27.740 -0.047 0.000 2.017 457 C HN 0.669 nan 8.230 nan 0.000 0.488 458 A N -0.241 122.542 122.820 -0.062 0.000 2.070 458 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 458 A C 1.996 179.543 177.584 -0.062 0.000 1.159 458 A CA 1.401 53.408 52.037 -0.050 0.000 0.656 458 A CB -0.313 18.665 19.000 -0.038 0.000 0.800 458 A HN 0.565 nan 8.150 nan 0.000 0.453 459 K N -1.518 118.827 120.400 -0.091 0.000 2.393 459 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 459 K C 1.276 177.798 176.600 -0.129 0.000 1.026 459 K CA 0.727 56.948 56.287 -0.111 0.000 1.064 459 K CB -0.071 32.342 32.500 -0.145 0.000 0.833 459 K HN 0.730 nan 8.250 nan 0.000 0.521 460 G N 1.209 109.936 108.800 -0.122 0.000 2.199 460 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 460 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 460 G C 0.800 175.607 174.900 -0.155 0.000 0.982 460 G CA 0.478 45.514 45.100 -0.107 0.000 0.632 460 G HN 0.319 nan 8.290 nan 0.000 0.529 461 L N 0.787 121.856 121.223 -0.256 0.000 2.072 461 L HA 0.437 4.777 4.340 -0.000 0.000 0.205 461 L C 1.487 178.159 176.870 -0.330 0.000 1.079 461 L CA 1.475 56.111 54.840 -0.342 0.000 0.752 461 L CB -0.056 41.689 42.059 -0.524 0.000 0.906 461 L HN 0.194 nan 8.230 nan 0.000 0.436 462 V N 0.412 120.114 119.914 -0.355 0.000 2.567 462 V HA 0.242 4.362 4.120 -0.000 0.000 0.289 462 V C 1.232 177.291 176.094 -0.058 0.000 1.049 462 V CA 0.421 62.590 62.300 -0.218 0.000 0.969 462 V CB 1.301 32.985 31.823 -0.232 0.000 0.995 462 V HN 0.486 nan 8.190 nan 0.000 0.471 463 S N 2.049 117.790 115.700 0.067 0.000 2.512 463 S HA 0.294 4.764 4.470 -0.000 0.000 0.216 463 S C 0.293 174.994 174.600 0.167 0.000 1.006 463 S CA -0.190 58.078 58.200 0.112 0.000 0.915 463 S CB 0.291 63.575 63.200 0.141 0.000 0.824 463 S HN 0.687 nan 8.310 nan 0.000 0.497 464 Q N 0.450 120.402 119.800 0.253 0.000 2.352 464 Q HA 0.577 4.917 4.340 -0.000 0.000 0.270 464 Q C -2.050 174.061 176.000 0.185 0.000 1.006 464 Q CA -0.363 55.511 55.803 0.118 0.000 0.880 464 Q CB 2.397 31.112 28.738 -0.038 0.000 1.392 464 Q HN 0.171 nan 8.270 nan 0.000 0.401 465 V N 4.451 124.364 119.914 -0.002 0.000 2.472 465 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 465 V C -0.726 175.343 176.094 -0.041 0.000 1.037 465 V CA -0.302 62.058 62.300 0.101 0.000 0.908 465 V CB 0.931 32.779 31.823 0.041 0.000 0.985 465 V HN 0.669 nan 8.190 nan 0.000 0.454 466 F N 3.296 123.294 119.950 0.081 0.000 2.546 466 F HA 0.582 5.108 4.527 -0.000 0.000 0.320 466 F C 0.161 176.014 175.800 0.087 0.000 1.076 466 F CA -1.017 57.056 58.000 0.123 0.000 0.928 466 F CB 1.595 40.814 39.000 0.365 0.000 1.189 466 F HN 0.204 nan 8.300 nan 0.000 0.465 467 L N 1.699 123.070 121.223 0.247 0.000 2.490 467 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 467 L C 1.532 178.515 176.870 0.189 0.000 1.201 467 L CA 0.105 55.038 54.840 0.154 0.000 0.869 467 L CB 0.626 42.747 42.059 0.104 0.000 1.123 467 L HN 0.830 nan 8.230 nan 0.000 0.484 468 T N 2.476 117.089 114.554 0.099 0.000 2.708 468 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 468 T C 1.742 176.520 174.700 0.130 0.000 1.037 468 T CA 1.802 63.949 62.100 0.078 0.000 1.146 468 T CB -0.229 68.648 68.868 0.016 0.000 0.865 468 T HN 0.894 nan 8.240 nan 0.000 0.435 469 G N 0.412 109.270 108.800 0.098 0.000 2.476 469 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 469 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 469 G C 1.523 176.485 174.900 0.103 0.000 1.164 469 G CA 1.777 46.928 45.100 0.085 0.000 0.768 469 G HN 0.672 nan 8.290 nan 0.000 0.560 470 T N -2.672 111.957 114.554 0.125 0.000 3.214 470 T HA 0.299 4.649 4.350 -0.000 0.000 0.264 470 T C 1.497 176.285 174.700 0.147 0.000 1.012 470 T CA -0.246 61.921 62.100 0.112 0.000 0.901 470 T CB -0.041 68.875 68.868 0.081 0.000 1.070 470 T HN 0.094 nan 8.240 nan 0.000 0.561 471 F N 3.878 123.849 119.950 0.036 0.000 2.046 471 F HA -0.156 4.371 4.527 0.000 0.000 0.297 471 F C 2.508 178.260 175.800 -0.080 0.000 1.123 471 F CA 2.398 60.395 58.000 -0.004 0.000 1.199 471 F CB -0.872 38.122 39.000 -0.011 0.000 0.972 471 F HN 0.367 nan 8.300 nan 0.000 0.474 472 T N -1.794 112.609 114.554 -0.252 0.000 2.867 472 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 472 T C 1.650 176.202 174.700 -0.247 0.000 1.057 472 T CA 1.566 63.457 62.100 -0.350 0.000 1.136 472 T CB -0.556 68.251 68.868 -0.102 0.000 0.874 472 T HN 0.413 nan 8.240 nan 0.000 0.466 473 Q N 0.537 120.258 119.800 -0.132 0.000 2.137 473 Q HA 0.090 4.430 4.340 -0.000 0.000 0.198 473 Q C 2.526 178.469 176.000 -0.094 0.000 0.960 473 Q CA 0.881 56.635 55.803 -0.082 0.000 0.847 473 Q CB -0.130 28.592 28.738 -0.027 0.000 0.915 473 Q HN 0.366 nan 8.270 nan 0.000 0.448 474 E N 0.193 120.337 120.200 -0.094 0.000 2.085 474 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 474 E C 2.024 178.527 176.600 -0.161 0.000 0.994 474 E CA 0.920 57.298 56.400 -0.037 0.000 0.801 474 E CB -0.172 29.640 29.700 0.186 0.000 0.743 474 E HN 0.175 nan 8.360 nan 0.000 0.453 475 V N 0.942 120.601 119.914 -0.423 0.000 2.307 475 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 475 V C 2.416 178.439 176.094 -0.119 0.000 1.045 475 V CA 1.446 63.511 62.300 -0.392 0.000 1.024 475 V CB -0.376 31.081 31.823 -0.611 0.000 0.651 475 V HN 0.262 nan 8.190 nan 0.000 0.449 476 M N -0.787 118.731 119.600 -0.137 0.000 2.117 476 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 476 M C 2.208 178.475 176.300 -0.054 0.000 1.065 476 M CA 1.762 57.018 55.300 -0.073 0.000 1.114 476 M CB -1.104 31.477 32.600 -0.031 0.000 1.361 476 M HN 0.336 nan 8.290 nan 0.000 0.408 477 I N 0.182 120.722 120.570 -0.049 0.000 2.179 477 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 477 I C 2.053 178.149 176.117 -0.036 0.000 1.088 477 I CA 1.631 62.910 61.300 -0.034 0.000 1.357 477 I CB -0.221 37.763 38.000 -0.027 0.000 1.051 477 I HN 0.417 nan 8.210 nan 0.000 0.409 478 Q N 0.139 119.918 119.800 -0.035 0.000 2.224 478 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 478 Q C 2.113 178.195 176.000 0.135 0.000 0.970 478 Q CA 1.404 57.206 55.803 -0.001 0.000 0.865 478 Q CB 0.002 28.619 28.738 -0.203 0.000 0.922 478 Q HN 0.515 nan 8.270 nan 0.000 0.445 479 I N 0.777 121.405 120.570 0.097 0.000 2.500 479 I HA -0.191 3.979 4.170 -0.000 0.000 0.252 479 I C 1.725 177.679 176.117 -0.272 0.000 1.142 479 I CA 1.300 62.537 61.300 -0.105 0.000 1.451 479 I CB 0.154 37.940 38.000 -0.356 0.000 1.093 479 I HN -0.039 nan 8.210 nan 0.000 0.430 480 K N 0.018 120.311 120.400 -0.179 0.000 2.155 480 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 480 K C 1.925 178.450 176.600 -0.124 0.000 1.052 480 K CA 1.163 57.391 56.287 -0.098 0.000 0.948 480 K CB -0.072 32.427 32.500 -0.003 0.000 0.728 480 K HN 0.367 nan 8.250 nan 0.000 0.448 481 E N 0.958 121.072 120.200 -0.144 0.000 2.051 481 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 481 E C 2.007 178.271 176.600 -0.559 0.000 0.991 481 E CA 1.025 57.272 56.400 -0.255 0.000 0.799 481 E CB -0.097 29.520 29.700 -0.139 0.000 0.748 481 E HN 0.217 nan 8.360 nan 0.000 0.449 482 L N 0.492 121.507 121.223 -0.345 0.000 2.083 482 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 482 L C 2.500 179.218 176.870 -0.253 0.000 1.083 482 L CA 0.881 55.536 54.840 -0.309 0.000 0.752 482 L CB -0.376 41.691 42.059 0.014 0.000 0.899 482 L HN 0.150 nan 8.230 nan 0.000 0.433 483 A N -0.356 122.360 122.820 -0.174 0.000 2.066 483 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 483 A C 2.442 180.001 177.584 -0.041 0.000 1.157 483 A CA 1.454 53.474 52.037 -0.029 0.000 0.670 483 A CB -0.432 18.637 19.000 0.115 0.000 0.804 483 A HN 0.506 nan 8.150 nan 0.000 0.453 484 S N -1.250 114.345 115.700 -0.174 0.000 2.489 484 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 484 S C 0.664 175.245 174.600 -0.032 0.000 0.995 484 S CA -0.183 57.949 58.200 -0.114 0.000 0.934 484 S CB -0.558 62.559 63.200 -0.139 0.000 0.771 484 S HN 0.394 nan 8.310 nan 0.000 0.522 485 Y N 2.485 122.814 120.300 0.049 0.000 2.258 485 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 485 Y C 0.936 176.859 175.900 0.038 0.000 1.303 485 Y CA -1.976 56.148 58.100 0.040 0.000 1.537 485 Y CB -0.268 38.216 38.460 0.040 0.000 1.383 485 Y HN 0.186 nan 8.280 nan 0.000 0.606 486 N N 1.113 119.944 118.700 0.218 0.000 2.497 486 N HA 0.133 4.873 4.740 -0.000 0.000 0.268 486 N C -2.026 173.544 175.510 0.099 0.000 1.171 486 N CA -1.165 51.956 53.050 0.118 0.000 0.948 486 N CB 0.947 39.481 38.487 0.079 0.000 1.069 486 N HN 0.176 nan 8.380 nan 0.000 0.460 487 P HA -0.052 nan 4.420 nan 0.000 0.217 487 P C 0.939 178.261 177.300 0.038 0.000 1.151 487 P CA 1.030 64.164 63.100 0.057 0.000 0.828 487 P CB 0.238 31.964 31.700 0.042 0.000 0.788 488 I N -0.315 120.273 120.570 0.029 0.000 2.315 488 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 488 I C 2.361 178.488 176.117 0.016 0.000 1.117 488 I CA 1.261 62.571 61.300 0.016 0.000 1.404 488 I CB -0.709 37.297 38.000 0.012 0.000 1.071 488 I HN -0.116 nan 8.210 nan 0.000 0.419 489 V N -0.563 119.365 119.914 0.024 0.000 2.548 489 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 489 V C 2.187 178.295 176.094 0.023 0.000 1.055 489 V CA 1.315 63.624 62.300 0.015 0.000 1.065 489 V CB -0.648 31.177 31.823 0.003 0.000 0.681 489 V HN 0.337 nan 8.190 nan 0.000 0.462 490 L N 0.099 121.350 121.223 0.047 0.000 2.046 490 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 490 L C 2.933 179.822 176.870 0.032 0.000 1.077 490 L CA 2.346 57.220 54.840 0.057 0.000 0.747 490 L CB -0.617 41.494 42.059 0.087 0.000 0.896 490 L HN 0.425 nan 8.230 nan 0.000 0.432 491 E N -0.287 119.923 120.200 0.016 0.000 2.112 491 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 491 E C 2.013 178.609 176.600 -0.006 0.000 0.979 491 E CA 0.615 57.011 56.400 -0.006 0.000 0.814 491 E CB 0.284 29.970 29.700 -0.023 0.000 0.762 491 E HN 0.397 nan 8.360 nan 0.000 0.460 492 E N 0.216 120.416 120.200 -0.001 0.000 2.107 492 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 492 E C 2.155 178.755 176.600 0.001 0.000 0.982 492 E CA 0.453 56.852 56.400 -0.002 0.000 0.809 492 E CB -0.491 29.208 29.700 -0.002 0.000 0.756 492 E HN 0.291 nan 8.360 nan 0.000 0.459 493 C N 1.489 120.793 119.300 0.006 0.000 2.432 493 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 493 C C 2.767 177.765 174.990 0.013 0.000 1.249 493 C CA 1.252 60.275 59.018 0.009 0.000 1.725 493 C CB -0.628 27.119 27.740 0.012 0.000 2.028 493 C HN 0.362 nan 8.230 nan 0.000 0.477 494 K N 0.462 120.872 120.400 0.016 0.000 2.057 494 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 494 K C 2.110 178.716 176.600 0.011 0.000 1.050 494 K CA 1.578 57.876 56.287 0.019 0.000 0.935 494 K CB -0.366 32.148 32.500 0.023 0.000 0.715 494 K HN 0.495 nan 8.250 nan 0.000 0.439 495 A N 0.906 123.726 122.820 0.000 0.000 1.972 495 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 495 A C 2.021 179.606 177.584 0.001 0.000 1.169 495 A CA 1.210 53.244 52.037 -0.004 0.000 0.635 495 A CB -0.427 18.566 19.000 -0.012 0.000 0.810 495 A HN 0.332 nan 8.150 nan 0.000 0.446 496 L N -1.065 120.161 121.223 0.004 0.000 2.162 496 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 496 L C 2.411 179.286 176.870 0.009 0.000 1.086 496 L CA 0.513 55.356 54.840 0.005 0.000 0.778 496 L CB -0.204 41.857 42.059 0.003 0.000 0.928 496 L HN 0.222 nan 8.230 nan 0.000 0.446 497 V N -0.266 119.656 119.914 0.013 0.000 2.379 497 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 497 V C 2.602 178.708 176.094 0.020 0.000 1.044 497 V CA 1.561 63.872 62.300 0.018 0.000 1.036 497 V CB -0.604 31.232 31.823 0.023 0.000 0.664 497 V HN 0.425 nan 8.190 nan 0.000 0.453 498 R N -0.354 120.158 120.500 0.020 0.000 2.091 498 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 498 R C 2.475 178.785 176.300 0.016 0.000 1.136 498 R CA 2.124 58.237 56.100 0.022 0.000 0.959 498 R CB -0.860 29.450 30.300 0.017 0.000 0.856 498 R HN 0.605 nan 8.270 nan 0.000 0.437 499 C N 1.583 120.890 119.300 0.011 0.000 2.359 499 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 499 C C 2.385 177.381 174.990 0.009 0.000 1.192 499 C CA 2.026 61.049 59.018 0.008 0.000 1.759 499 C CB -1.487 26.256 27.740 0.005 0.000 2.038 499 C HN 0.839 nan 8.230 nan 0.000 0.448 500 N N 0.059 118.766 118.700 0.011 0.000 2.354 500 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 500 N C 1.737 177.255 175.510 0.014 0.000 1.021 500 N CA 1.082 54.138 53.050 0.011 0.000 0.887 500 N CB -0.264 38.229 38.487 0.010 0.000 0.974 500 N HN 0.424 nan 8.380 nan 0.000 0.437 501 I N 1.177 121.757 120.570 0.018 0.000 2.876 501 I HA -0.022 4.148 4.170 -0.000 0.000 0.264 501 I C 2.153 178.283 176.117 0.023 0.000 1.204 501 I CA 0.739 62.052 61.300 0.022 0.000 1.485 501 I CB -0.538 37.478 38.000 0.027 0.000 1.103 501 I HN 0.237 nan 8.210 nan 0.000 0.446 502 K N 0.407 120.821 120.400 0.022 0.000 2.009 502 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 502 K C 2.098 178.710 176.600 0.019 0.000 1.049 502 K CA 1.457 57.758 56.287 0.023 0.000 0.929 502 K CB -0.193 32.319 32.500 0.020 0.000 0.714 502 K HN 0.115 nan 8.250 nan 0.000 0.440 503 L N 2.147 123.379 121.223 0.015 0.000 2.012 503 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 503 L C 1.864 178.741 176.870 0.011 0.000 1.073 503 L CA 1.849 56.696 54.840 0.012 0.000 0.748 503 L CB -0.538 41.526 42.059 0.009 0.000 0.891 503 L HN 0.235 nan 8.230 nan 0.000 0.431 504 E N -0.809 119.398 120.200 0.012 0.000 2.130 504 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 504 E C 2.214 178.821 176.600 0.011 0.000 0.998 504 E CA 1.715 58.121 56.400 0.011 0.000 0.806 504 E CB -0.272 29.436 29.700 0.013 0.000 0.738 504 E HN 0.518 nan 8.360 nan 0.000 0.459 505 L N 0.581 121.814 121.223 0.016 0.000 2.044 505 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 505 L C 2.314 179.192 176.870 0.015 0.000 1.075 505 L CA 1.032 55.882 54.840 0.017 0.000 0.747 505 L CB -0.335 41.741 42.059 0.028 0.000 0.903 505 L HN 0.074 nan 8.230 nan 0.000 0.435 506 E N 0.079 120.290 120.200 0.017 0.000 2.070 506 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 506 E C 2.219 178.824 176.600 0.008 0.000 1.004 506 E CA 1.622 58.031 56.400 0.016 0.000 0.805 506 E CB -0.183 29.527 29.700 0.016 0.000 0.744 506 E HN 0.557 nan 8.360 nan 0.000 0.451 507 Q N 0.126 119.929 119.800 0.005 0.000 2.119 507 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 507 Q C 2.229 178.223 176.000 -0.009 0.000 0.972 507 Q CA 1.179 56.981 55.803 -0.002 0.000 0.847 507 Q CB -0.137 28.600 28.738 -0.001 0.000 0.903 507 Q HN 0.262 nan 8.270 nan 0.000 0.433 508 A N 1.468 124.282 122.820 -0.010 0.000 1.877 508 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 508 A C 1.903 179.469 177.584 -0.030 0.000 1.186 508 A CA 1.812 53.836 52.037 -0.022 0.000 0.620 508 A CB -0.722 18.266 19.000 -0.020 0.000 0.822 508 A HN 0.328 nan 8.150 nan 0.000 0.443 509 N N -0.009 118.681 118.700 -0.016 0.000 2.043 509 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 509 N C 1.610 177.112 175.510 -0.013 0.000 1.037 509 N CA 2.096 55.140 53.050 -0.009 0.000 0.851 509 N CB -0.429 38.065 38.487 0.012 0.000 1.027 509 N HN 0.628 nan 8.380 nan 0.000 0.422 510 E N -0.037 120.158 120.200 -0.007 0.000 2.065 510 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 510 E C 2.277 178.861 176.600 -0.027 0.000 1.016 510 E CA 1.320 57.714 56.400 -0.010 0.000 0.818 510 E CB -0.127 29.570 29.700 -0.005 0.000 0.749 510 E HN 0.328 nan 8.360 nan 0.000 0.453 511 R N 0.663 121.143 120.500 -0.034 0.000 2.083 511 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 511 R C 2.335 178.590 176.300 -0.075 0.000 1.137 511 R CA 1.643 57.714 56.100 -0.049 0.000 0.951 511 R CB -0.183 30.089 30.300 -0.047 0.000 0.851 511 R HN 0.250 nan 8.270 nan 0.000 0.434 512 E N -0.186 119.964 120.200 -0.084 0.000 2.058 512 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 512 E C 2.180 178.700 176.600 -0.133 0.000 0.997 512 E CA 1.599 57.924 56.400 -0.125 0.000 0.801 512 E CB -0.174 29.452 29.700 -0.124 0.000 0.746 512 E HN 0.377 nan 8.360 nan 0.000 0.450 513 C N 0.868 120.118 119.300 -0.082 0.000 2.413 513 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 513 C C 2.598 177.543 174.990 -0.074 0.000 1.248 513 C CA 0.711 59.690 59.018 -0.064 0.000 1.742 513 C CB -0.716 27.019 27.740 -0.009 0.000 2.017 513 C HN 0.438 nan 8.230 nan 0.000 0.481 514 E N 1.031 121.192 120.200 -0.064 0.000 2.085 514 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 514 E C 2.097 178.641 176.600 -0.092 0.000 0.994 514 E CA 1.359 57.723 56.400 -0.059 0.000 0.801 514 E CB -0.402 29.272 29.700 -0.043 0.000 0.743 514 E HN 0.416 nan 8.360 nan 0.000 0.453 515 V N 0.588 120.425 119.914 -0.128 0.000 2.358 515 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 515 V C 2.505 178.443 176.094 -0.259 0.000 1.047 515 V CA 1.635 63.834 62.300 -0.168 0.000 1.035 515 V CB -0.517 31.201 31.823 -0.176 0.000 0.658 515 V HN 0.261 nan 8.190 nan 0.000 0.452 516 L N -0.595 120.415 121.223 -0.354 0.000 2.042 516 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 516 L C 2.775 179.450 176.870 -0.325 0.000 1.076 516 L CA 1.697 56.167 54.840 -0.617 0.000 0.749 516 L CB -0.651 40.953 42.059 -0.759 0.000 0.893 516 L HN 0.239 nan 8.230 nan 0.000 0.432 517 R N 0.177 120.608 120.500 -0.114 0.000 2.094 517 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 517 R C 2.357 178.660 176.300 0.005 0.000 1.137 517 R CA 2.011 58.115 56.100 0.007 0.000 0.943 517 R CB -0.354 29.952 30.300 0.010 0.000 0.850 517 R HN 0.278 nan 8.270 nan 0.000 0.433 518 K N 0.918 121.290 120.400 -0.047 0.000 1.991 518 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 518 K C 2.042 178.620 176.600 -0.037 0.000 1.049 518 K CA 1.690 57.955 56.287 -0.037 0.000 0.932 518 K CB -0.171 32.296 32.500 -0.055 0.000 0.717 518 K HN 0.072 nan 8.250 nan 0.000 0.441 519 I N -0.225 120.271 120.570 -0.123 0.000 2.142 519 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 519 I C 1.789 177.937 176.117 0.051 0.000 1.078 519 I CA 1.005 62.236 61.300 -0.114 0.000 1.343 519 I CB -0.344 37.491 38.000 -0.276 0.000 1.046 519 I HN 0.370 nan 8.210 nan 0.000 0.405 520 W N 0.906 122.212 121.300 0.009 0.000 2.961 520 W HA 0.000 4.660 4.660 0.000 0.000 0.240 520 W C 2.160 178.692 176.519 0.023 0.000 1.305 520 W CA 0.884 58.241 57.345 0.019 0.000 1.465 520 W CB -1.070 28.404 29.460 0.024 0.000 1.135 520 W HN 0.290 nan 8.180 nan 0.000 0.688 521 S N -1.565 114.262 115.700 0.211 0.000 2.629 521 S HA 0.127 4.597 4.470 -0.000 0.000 0.236 521 S C 0.620 175.276 174.600 0.093 0.000 1.010 521 S CA -0.213 58.067 58.200 0.134 0.000 0.981 521 S CB -0.363 62.899 63.200 0.103 0.000 0.919 521 S HN -0.024 nan 8.310 nan 0.000 0.514 522 S N 0.800 116.557 115.700 0.096 0.000 2.616 522 S HA 0.789 5.259 4.470 -0.000 0.000 0.277 522 S C 1.446 176.089 174.600 0.073 0.000 1.234 522 S CA -0.271 57.969 58.200 0.067 0.000 1.028 522 S CB 1.325 64.554 63.200 0.048 0.000 0.988 522 S HN 0.481 nan 8.310 nan 0.000 0.522 523 A N 1.702 124.553 122.820 0.052 0.000 1.884 523 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 523 A C 2.275 179.891 177.584 0.053 0.000 1.197 523 A CA 2.286 54.351 52.037 0.047 0.000 0.637 523 A CB -1.503 17.517 19.000 0.034 0.000 0.827 523 A HN 0.973 nan 8.150 nan 0.000 0.450 524 Q N -1.135 118.695 119.800 0.050 0.000 2.045 524 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 524 Q C 2.126 178.173 176.000 0.077 0.000 0.991 524 Q CA 2.022 57.856 55.803 0.052 0.000 0.851 524 Q CB -0.583 28.178 28.738 0.039 0.000 0.911 524 Q HN 0.643 nan 8.270 nan 0.000 0.418 525 G N 0.764 109.628 108.800 0.107 0.000 2.421 525 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 525 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 525 G C 1.378 176.404 174.900 0.210 0.000 1.171 525 G CA 0.842 46.057 45.100 0.192 0.000 0.775 525 G HN 0.310 nan 8.290 nan 0.000 0.543 526 I N 0.981 121.641 120.570 0.150 0.000 2.163 526 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 526 I C 2.524 178.670 176.117 0.049 0.000 1.085 526 I CA 1.405 62.757 61.300 0.085 0.000 1.347 526 I CB -1.058 36.982 38.000 0.067 0.000 1.044 526 I HN 0.351 nan 8.210 nan 0.000 0.408 527 E N 1.141 121.372 120.200 0.051 0.000 2.049 527 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 527 E C 2.327 178.947 176.600 0.032 0.000 1.007 527 E CA 2.116 58.538 56.400 0.036 0.000 0.809 527 E CB 0.161 29.883 29.700 0.037 0.000 0.749 527 E HN 0.364 nan 8.360 nan 0.000 0.450 528 S N 0.585 116.313 115.700 0.048 0.000 2.359 528 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 528 S C 1.919 176.513 174.600 -0.010 0.000 1.039 528 S CA 1.645 59.871 58.200 0.043 0.000 1.042 528 S CB -0.331 62.917 63.200 0.081 0.000 0.915 528 S HN 0.361 nan 8.310 nan 0.000 0.439 529 M N 0.809 120.386 119.600 -0.039 0.000 2.149 529 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 529 M C 1.759 178.000 176.300 -0.098 0.000 1.064 529 M CA 1.366 56.561 55.300 -0.175 0.000 1.102 529 M CB -0.292 32.186 32.600 -0.203 0.000 1.369 529 M HN 0.278 nan 8.290 nan 0.000 0.408 530 L N 0.120 121.324 121.223 -0.032 0.000 2.127 530 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 530 L C 0.787 177.658 176.870 0.002 0.000 1.089 530 L CA 0.891 55.727 54.840 -0.007 0.000 0.757 530 L CB -0.473 41.588 42.059 0.004 0.000 0.899 530 L HN 0.190 nan 8.230 nan 0.000 0.434 531 K N 1.041 121.443 120.400 0.003 0.000 2.401 531 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 531 K C 0.417 177.036 176.600 0.031 0.000 1.018 531 K CA -0.307 55.992 56.287 0.021 0.000 0.981 531 K CB 0.749 33.267 32.500 0.031 0.000 0.933 531 K HN 0.016 nan 8.250 nan 0.000 0.477 532 I N 0.000 120.598 120.570 0.047 0.000 2.984 532 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 532 I CA 0.000 61.335 61.300 0.058 0.000 1.566 532 I CB 0.000 38.038 38.000 0.062 0.000 1.214 532 I HN 0.000 nan 8.210 nan 0.000 0.494