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 2wz1_1_B DATA FIRST_RESID 412 DATA SEQUENCE VPAKRYDNVT ILFSGIVGFN AFCSKHASXE GAMKIVNLLN DLYTRFDTLT DATA SEQUENCE DSRKNPFVYK VETVGDKYMT VSGLPEPCIH HARSICHLAL DMMEIAGQVQ DATA SEQUENCE VDGESVQITI GIHTGEVVTG VIGQRMPRYC LFGNTVNLTS RTETTGEKGK DATA SEQUENCE INVSEYTYRC LMSPENSDPQ FHLEHRGPVS MKGKKEPMQV WFLSRKN 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 412 V HA 0.000 nan 4.120 nan 0.000 0.244 412 V C 0.000 176.145 176.094 0.085 0.000 1.182 412 V CA 0.000 62.333 62.300 0.054 0.000 1.235 412 V CB 0.000 31.855 31.823 0.053 0.000 1.184 413 P HA 0.530 nan 4.420 nan 0.000 0.267 413 P C 0.573 177.924 177.300 0.086 0.000 1.200 413 P CA 0.827 63.962 63.100 0.058 0.000 0.772 413 P CB 1.062 32.778 31.700 0.028 0.000 0.855 414 A N 2.567 125.430 122.820 0.072 0.000 2.531 414 A HA 0.296 4.610 4.320 -0.010 0.000 0.236 414 A C 0.368 177.973 177.584 0.035 0.000 1.062 414 A CA 0.570 52.651 52.037 0.073 0.000 0.760 414 A CB -0.305 18.723 19.000 0.047 0.000 0.995 414 A HN 0.615 nan 8.150 nan 0.000 0.501 415 K N 0.776 121.198 120.400 0.037 0.000 2.546 415 K HA 0.411 4.726 4.320 -0.010 0.000 0.264 415 K C -0.763 175.789 176.600 -0.080 0.000 0.937 415 K CA -0.705 55.535 56.287 -0.078 0.000 0.833 415 K CB 1.590 33.986 32.500 -0.172 0.000 1.378 415 K HN 0.818 nan 8.250 nan 0.000 0.432 416 R N 2.967 123.363 120.500 -0.173 0.000 2.368 416 R HA 0.328 4.662 4.340 -0.010 0.000 0.302 416 R C -1.463 174.666 176.300 -0.285 0.000 1.002 416 R CA -0.268 55.761 56.100 -0.117 0.000 0.929 416 R CB 0.641 30.895 30.300 -0.077 0.000 1.073 416 R HN 0.578 nan 8.270 nan 0.000 0.464 417 Y N 1.621 121.899 120.300 -0.036 0.000 2.373 417 Y HA 0.213 4.757 4.550 -0.010 0.000 0.336 417 Y C -0.036 175.821 175.900 -0.072 0.000 0.979 417 Y CA -0.803 57.264 58.100 -0.054 0.000 1.080 417 Y CB 1.930 40.351 38.460 -0.065 0.000 1.190 417 Y HN 0.630 nan 8.280 nan 0.000 0.446 418 D N 1.479 121.914 120.400 0.057 0.000 2.388 418 D HA 0.253 4.888 4.640 -0.010 0.000 0.254 418 D C -0.287 175.969 176.300 -0.073 0.000 1.111 418 D CA -0.013 53.982 54.000 -0.010 0.000 0.993 418 D CB 0.606 41.394 40.800 -0.021 0.000 1.118 418 D HN 0.626 nan 8.370 nan 0.000 0.502 419 N N 0.090 118.696 118.700 -0.156 0.000 2.727 419 N HA -0.133 4.601 4.740 -0.010 0.000 0.251 419 N C -1.216 173.881 175.510 -0.687 0.000 1.040 419 N CA 0.346 53.160 53.050 -0.395 0.000 0.712 419 N CB -1.326 36.993 38.487 -0.279 0.000 0.912 419 N HN 0.105 nan 8.380 nan 0.000 0.545 420 V N 0.412 120.080 119.914 -0.410 0.000 2.513 420 V HA 0.479 4.593 4.120 -0.010 0.000 0.299 420 V C 0.700 176.687 176.094 -0.179 0.000 1.035 420 V CA -0.392 61.728 62.300 -0.299 0.000 0.889 420 V CB 2.318 34.035 31.823 -0.176 0.000 0.988 420 V HN 0.195 nan 8.190 nan 0.000 0.440 421 T N 5.918 120.460 114.554 -0.019 0.000 2.824 421 T HA 0.697 5.041 4.350 -0.010 0.000 0.280 421 T C -0.365 174.330 174.700 -0.009 0.000 0.995 421 T CA -0.152 61.982 62.100 0.056 0.000 1.009 421 T CB 0.930 69.917 68.868 0.198 0.000 0.955 421 T HN 0.391 nan 8.240 nan 0.000 0.452 422 I N 3.211 123.764 120.570 -0.028 0.000 2.569 422 I HA 0.562 4.726 4.170 -0.010 0.000 0.296 422 I C -0.762 175.319 176.117 -0.060 0.000 1.028 422 I CA -1.084 60.166 61.300 -0.084 0.000 1.082 422 I CB 2.122 40.061 38.000 -0.102 0.000 1.264 422 I HN 0.363 nan 8.210 nan 0.000 0.429 423 L N 5.499 126.638 121.223 -0.141 0.000 2.365 423 L HA 0.633 4.967 4.340 -0.010 0.000 0.273 423 L C -1.756 174.986 176.870 -0.214 0.000 1.000 423 L CA -0.248 54.540 54.840 -0.087 0.000 0.819 423 L CB 1.788 43.812 42.059 -0.059 0.000 1.284 423 L HN 0.414 nan 8.230 nan 0.000 0.418 424 F N 2.734 122.710 119.950 0.043 0.000 2.520 424 F HA 0.550 5.072 4.527 -0.008 0.000 0.322 424 F C 0.036 175.873 175.800 0.061 0.000 1.103 424 F CA -0.426 57.603 58.000 0.050 0.000 0.926 424 F CB 2.399 41.427 39.000 0.046 0.000 1.154 424 F HN 0.405 nan 8.300 nan 0.000 0.453 425 S N 1.886 117.780 115.700 0.323 0.000 2.557 425 S HA 0.846 5.310 4.470 -0.010 0.000 0.291 425 S C -0.481 174.272 174.600 0.255 0.000 1.116 425 S CA -0.427 57.913 58.200 0.232 0.000 0.992 425 S CB 1.281 64.577 63.200 0.161 0.000 1.028 425 S HN 0.920 nan 8.310 nan 0.000 0.484 426 G N 2.717 111.625 108.800 0.180 0.000 2.630 426 G HA2 0.697 4.651 3.960 -0.010 0.000 0.296 426 G HA3 0.697 4.651 3.960 -0.010 0.000 0.296 426 G C -1.247 173.715 174.900 0.104 0.000 1.285 426 G CA -0.780 44.394 45.100 0.124 0.000 0.958 426 G HN 0.743 nan 8.290 nan 0.000 0.479 427 I N 0.831 121.433 120.570 0.052 0.000 2.336 427 I HA 0.204 4.368 4.170 -0.010 0.000 0.292 427 I C 0.069 176.253 176.117 0.112 0.000 0.991 427 I CA -0.785 60.553 61.300 0.065 0.000 1.227 427 I CB 1.926 39.946 38.000 0.033 0.000 1.366 427 I HN -0.007 nan 8.210 nan 0.000 0.466 428 V N 5.981 125.943 119.914 0.081 0.000 2.521 428 V HA 0.188 4.302 4.120 -0.010 0.000 0.286 428 V C 1.149 177.301 176.094 0.098 0.000 1.034 428 V CA 0.540 62.887 62.300 0.079 0.000 1.045 428 V CB 0.483 32.334 31.823 0.047 0.000 0.974 428 V HN 1.140 nan 8.190 nan 0.000 0.480 429 G N 4.380 113.251 108.800 0.118 0.000 2.246 429 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.273 429 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.273 429 G C 0.360 175.367 174.900 0.178 0.000 1.055 429 G CA 0.624 45.800 45.100 0.126 0.000 0.851 429 G HN 0.814 nan 8.290 nan 0.000 0.500 430 F N 1.062 121.054 119.950 0.070 0.000 2.084 430 F HA -0.014 4.508 4.527 -0.009 0.000 0.296 430 F C 2.184 178.081 175.800 0.161 0.000 1.111 430 F CA 2.042 60.099 58.000 0.095 0.000 1.224 430 F CB -0.176 38.855 39.000 0.051 0.000 0.991 430 F HN 0.219 nan 8.300 nan 0.000 0.471 431 N N 0.775 119.526 118.700 0.085 0.000 2.223 431 N HA -0.144 4.590 4.740 -0.010 0.000 0.185 431 N C 1.943 177.423 175.510 -0.049 0.000 1.016 431 N CA 1.301 54.333 53.050 -0.030 0.000 0.863 431 N CB -0.689 37.852 38.487 0.089 0.000 0.983 431 N HN 0.435 nan 8.380 nan 0.000 0.429 432 A N 0.477 123.307 122.820 0.017 0.000 1.902 432 A HA -0.122 4.192 4.320 -0.010 0.000 0.217 432 A C 2.100 179.697 177.584 0.021 0.000 1.181 432 A CA 0.839 52.886 52.037 0.017 0.000 0.623 432 A CB -0.934 18.095 19.000 0.048 0.000 0.818 432 A HN 0.289 nan 8.150 nan 0.000 0.443 433 F N -0.012 119.881 119.950 -0.096 0.000 2.126 433 F HA -0.244 4.278 4.527 -0.009 0.000 0.299 433 F C 2.509 178.264 175.800 -0.074 0.000 1.096 433 F CA 1.651 59.628 58.000 -0.038 0.000 1.255 433 F CB -0.626 38.335 39.000 -0.064 0.000 0.997 433 F HN 0.313 nan 8.300 nan 0.000 0.479 434 C N 0.089 119.282 119.300 -0.179 0.000 2.429 434 C HA -0.140 4.315 4.460 -0.010 0.000 0.277 434 C C 2.702 177.587 174.990 -0.176 0.000 1.262 434 C CA 1.819 60.684 59.018 -0.255 0.000 1.733 434 C CB -1.411 26.130 27.740 -0.331 0.000 2.010 434 C HN 0.646 nan 8.230 nan 0.000 0.483 435 S N -1.410 114.203 115.700 -0.145 0.000 2.575 435 S HA 0.072 4.536 4.470 -0.010 0.000 0.237 435 S C 1.227 175.729 174.600 -0.163 0.000 0.975 435 S CA 0.206 58.331 58.200 -0.126 0.000 0.960 435 S CB 0.163 63.315 63.200 -0.081 0.000 0.822 435 S HN 0.465 nan 8.310 nan 0.000 0.472 436 K N 1.361 121.617 120.400 -0.241 0.000 2.211 436 K HA 0.125 4.439 4.320 -0.010 0.000 0.201 436 K C 0.054 176.319 176.600 -0.559 0.000 1.052 436 K CA 0.625 56.686 56.287 -0.376 0.000 0.973 436 K CB -0.505 31.736 32.500 -0.431 0.000 0.766 436 K HN 0.787 nan 8.250 nan 0.000 0.466 437 H N -0.450 118.416 119.070 -0.340 0.000 2.499 437 H HA 0.488 5.038 4.556 -0.010 0.000 0.262 437 H C -0.192 174.996 175.328 -0.232 0.000 1.363 437 H CA 0.205 56.049 56.048 -0.340 0.000 1.072 437 H CB 0.621 30.037 29.762 -0.578 0.000 1.602 437 H HN 0.292 nan 8.280 nan 0.000 0.526 438 A N 1.043 123.794 122.820 -0.114 0.000 3.126 438 A HA 0.413 4.727 4.320 -0.010 0.000 0.268 438 A C 0.301 177.850 177.584 -0.058 0.000 1.605 438 A CA -0.050 51.939 52.037 -0.079 0.000 1.305 438 A CB -0.235 18.717 19.000 -0.080 0.000 1.160 438 A HN 0.399 nan 8.150 nan 0.000 0.609 442 G N 1.678 110.465 108.800 -0.022 0.000 2.732 442 G HA2 -0.132 3.822 3.960 -0.010 0.000 0.222 442 G HA3 -0.132 3.822 3.960 -0.010 0.000 0.222 442 G C 2.087 176.952 174.900 -0.059 0.000 1.203 442 G CA 3.246 48.324 45.100 -0.037 0.000 0.780 442 G HN 1.586 nan 8.290 nan 0.000 0.621 443 A N -0.036 122.765 122.820 -0.032 0.000 1.971 443 A HA -0.175 4.139 4.320 -0.010 0.000 0.222 443 A C 2.429 180.010 177.584 -0.004 0.000 1.182 443 A CA 2.421 54.451 52.037 -0.013 0.000 0.649 443 A CB -0.421 18.578 19.000 -0.002 0.000 0.818 443 A HN 0.481 nan 8.150 nan 0.000 0.458 444 M N -1.304 118.288 119.600 -0.013 0.000 2.123 444 M HA -0.128 4.346 4.480 -0.010 0.000 0.263 444 M C 1.997 178.292 176.300 -0.007 0.000 1.069 444 M CA 1.911 57.206 55.300 -0.007 0.000 1.133 444 M CB -0.131 32.463 32.600 -0.010 0.000 1.356 444 M HN 0.343 nan 8.290 nan 0.000 0.415 445 K N 0.140 120.519 120.400 -0.035 0.000 2.280 445 K HA -0.081 4.233 4.320 -0.010 0.000 0.202 445 K C 1.554 178.210 176.600 0.093 0.000 1.047 445 K CA 1.079 57.348 56.287 -0.030 0.000 0.942 445 K CB -0.129 32.261 32.500 -0.183 0.000 0.739 445 K HN 0.387 nan 8.250 nan 0.000 0.457 446 I N -0.541 120.082 120.570 0.089 0.000 2.277 446 I HA -0.207 3.958 4.170 -0.010 0.000 0.243 446 I C 1.913 178.118 176.117 0.146 0.000 1.094 446 I CA 0.731 62.171 61.300 0.234 0.000 1.393 446 I CB 0.003 38.085 38.000 0.136 0.000 1.078 446 I HN -0.106 nan 8.210 nan 0.000 0.417 447 V N 1.212 121.171 119.914 0.075 0.000 2.515 447 V HA -0.212 3.902 4.120 -0.010 0.000 0.250 447 V C 2.071 178.163 176.094 -0.003 0.000 1.058 447 V CA 1.627 63.949 62.300 0.036 0.000 1.064 447 V CB -0.791 31.050 31.823 0.030 0.000 0.675 447 V HN 0.421 nan 8.190 nan 0.000 0.461 448 N N 0.102 118.803 118.700 0.002 0.000 2.188 448 N HA -0.112 4.622 4.740 -0.010 0.000 0.184 448 N C 1.620 177.099 175.510 -0.051 0.000 1.018 448 N CA 1.158 54.196 53.050 -0.020 0.000 0.858 448 N CB -0.445 38.035 38.487 -0.011 0.000 0.989 448 N HN 0.401 nan 8.380 nan 0.000 0.426 449 L N 0.821 122.019 121.223 -0.042 0.000 2.027 449 L HA -0.001 4.333 4.340 -0.010 0.000 0.206 449 L C 1.918 178.669 176.870 -0.199 0.000 1.074 449 L CA 1.331 56.102 54.840 -0.115 0.000 0.745 449 L CB -0.612 41.352 42.059 -0.158 0.000 0.898 449 L HN 0.090 nan 8.230 nan 0.000 0.433 450 L N -0.364 120.732 121.223 -0.212 0.000 2.017 450 L HA -0.202 4.132 4.340 -0.010 0.000 0.208 450 L C 2.422 178.998 176.870 -0.491 0.000 1.073 450 L CA 1.248 55.800 54.840 -0.480 0.000 0.745 450 L CB -0.785 41.013 42.059 -0.435 0.000 0.894 450 L HN 0.358 nan 8.230 nan 0.000 0.432 451 N N -0.157 118.407 118.700 -0.227 0.000 2.104 451 N HA -0.224 4.510 4.740 -0.010 0.000 0.190 451 N C 1.531 176.988 175.510 -0.088 0.000 1.024 451 N CA 1.526 54.514 53.050 -0.102 0.000 0.853 451 N CB -0.317 38.145 38.487 -0.042 0.000 1.008 451 N HN 0.293 nan 8.380 nan 0.000 0.424 452 D N 0.552 120.881 120.400 -0.118 0.000 2.087 452 D HA -0.131 4.503 4.640 -0.010 0.000 0.192 452 D C 2.001 178.205 176.300 -0.160 0.000 0.993 452 D CA 0.626 54.560 54.000 -0.110 0.000 0.828 452 D CB -0.348 40.389 40.800 -0.105 0.000 0.968 452 D HN 0.110 nan 8.370 nan 0.000 0.448 453 L N -0.356 120.712 121.223 -0.258 0.000 2.131 453 L HA -0.161 4.173 4.340 -0.010 0.000 0.210 453 L C 1.928 178.523 176.870 -0.457 0.000 1.092 453 L CA 1.578 56.160 54.840 -0.429 0.000 0.759 453 L CB -0.659 41.095 42.059 -0.508 0.000 0.903 453 L HN 0.122 nan 8.230 nan 0.000 0.435 454 Y N -0.849 119.213 120.300 -0.397 0.000 2.347 454 Y HA 0.003 4.548 4.550 -0.008 0.000 0.294 454 Y C 2.651 178.512 175.900 -0.064 0.000 1.117 454 Y CA 0.979 58.944 58.100 -0.225 0.000 1.184 454 Y CB -1.278 37.177 38.460 -0.007 0.000 1.047 454 Y HN 0.105 nan 8.280 nan 0.000 0.546 455 T N 0.313 114.932 114.554 0.108 0.000 2.721 455 T HA -0.233 4.112 4.350 -0.010 0.000 0.268 455 T C 2.063 176.786 174.700 0.039 0.000 1.038 455 T CA 1.778 63.917 62.100 0.064 0.000 1.145 455 T CB -0.106 68.779 68.868 0.028 0.000 0.858 455 T HN 0.298 nan 8.240 nan 0.000 0.459 456 R N -0.381 120.107 120.500 -0.020 0.000 2.075 456 R HA 0.067 4.401 4.340 -0.010 0.000 0.226 456 R C 2.235 178.596 176.300 0.101 0.000 1.114 456 R CA 0.992 57.093 56.100 0.002 0.000 0.972 456 R CB -0.306 29.965 30.300 -0.050 0.000 0.869 456 R HN 0.296 nan 8.270 nan 0.000 0.437 457 F N 1.832 121.697 119.950 -0.142 0.000 2.134 457 F HA -0.181 4.340 4.527 -0.009 0.000 0.299 457 F C 1.903 177.621 175.800 -0.138 0.000 1.097 457 F CA 1.005 58.815 58.000 -0.316 0.000 1.264 457 F CB -0.848 37.578 39.000 -0.957 0.000 1.001 457 F HN -0.016 nan 8.300 nan 0.000 0.479 458 D N -0.276 120.232 120.400 0.181 0.000 2.149 458 D HA -0.164 4.470 4.640 -0.010 0.000 0.198 458 D C 2.382 178.743 176.300 0.103 0.000 0.990 458 D CA 2.079 56.187 54.000 0.180 0.000 0.839 458 D CB -0.803 40.085 40.800 0.147 0.000 0.948 458 D HN 0.355 nan 8.370 nan 0.000 0.460 459 T N -1.072 113.532 114.554 0.083 0.000 2.833 459 T HA -0.117 4.227 4.350 -0.010 0.000 0.269 459 T C 2.212 176.944 174.700 0.054 0.000 1.054 459 T CA 0.764 62.898 62.100 0.057 0.000 1.135 459 T CB -0.518 68.378 68.868 0.047 0.000 0.869 459 T HN 0.168 nan 8.240 nan 0.000 0.466 460 L N 1.544 122.804 121.223 0.062 0.000 2.240 460 L HA 0.085 4.419 4.340 -0.010 0.000 0.211 460 L C 2.952 179.850 176.870 0.047 0.000 1.106 460 L CA 1.427 56.294 54.840 0.044 0.000 0.793 460 L CB -0.701 41.369 42.059 0.018 0.000 0.927 460 L HN 0.509 nan 8.230 nan 0.000 0.446 461 T N -4.861 109.731 114.554 0.063 0.000 3.086 461 T HA 0.011 4.355 4.350 -0.010 0.000 0.250 461 T C 0.613 175.321 174.700 0.013 0.000 1.074 461 T CA -0.470 61.661 62.100 0.052 0.000 0.988 461 T CB -0.295 68.627 68.868 0.090 0.000 0.988 461 T HN 0.014 nan 8.240 nan 0.000 0.530 462 D N 2.794 123.206 120.400 0.020 0.000 2.472 462 D HA 0.018 4.652 4.640 -0.010 0.000 0.248 462 D C 1.499 177.794 176.300 -0.008 0.000 1.174 462 D CA 0.454 54.453 54.000 -0.001 0.000 0.883 462 D CB 1.248 42.056 40.800 0.013 0.000 1.149 462 D HN 0.359 nan 8.370 nan 0.000 0.488 463 S N 4.080 119.761 115.700 -0.032 0.000 2.447 463 S HA -0.149 4.315 4.470 -0.010 0.000 0.233 463 S C 1.650 176.237 174.600 -0.021 0.000 1.006 463 S CA 0.515 58.698 58.200 -0.028 0.000 0.957 463 S CB -0.059 63.117 63.200 -0.039 0.000 0.773 463 S HN 0.558 nan 8.310 nan 0.000 0.507 464 R N 1.115 121.606 120.500 -0.015 0.000 2.189 464 R HA 0.113 4.448 4.340 -0.010 0.000 0.218 464 R C 2.396 178.696 176.300 0.001 0.000 1.074 464 R CA 1.330 57.424 56.100 -0.010 0.000 0.991 464 R CB -0.145 30.151 30.300 -0.007 0.000 0.883 464 R HN 0.588 nan 8.270 nan 0.000 0.457 465 K N -0.209 120.198 120.400 0.011 0.000 2.262 465 K HA 0.014 4.328 4.320 -0.010 0.000 0.200 465 K C 0.171 176.802 176.600 0.051 0.000 1.058 465 K CA 0.418 56.721 56.287 0.027 0.000 0.974 465 K CB 0.513 33.031 32.500 0.029 0.000 0.910 465 K HN -0.081 nan 8.250 nan 0.000 0.484 466 N N 1.138 119.872 118.700 0.057 0.000 2.617 466 N HA 0.211 4.945 4.740 -0.010 0.000 0.263 466 N C -2.411 173.142 175.510 0.071 0.000 1.074 466 N CA -2.030 51.091 53.050 0.118 0.000 0.841 466 N CB 1.986 40.550 38.487 0.129 0.000 1.221 466 N HN 0.008 nan 8.380 nan 0.000 0.529 467 P HA 0.086 nan 4.420 nan 0.000 0.245 467 P C 0.540 177.684 177.300 -0.261 0.000 1.212 467 P CA 0.402 63.373 63.100 -0.215 0.000 0.774 467 P CB -0.011 31.448 31.700 -0.401 0.000 0.999 468 F N 0.266 120.248 119.950 0.054 0.000 2.776 468 F HA 0.056 4.579 4.527 -0.007 0.000 0.300 468 F C 1.470 177.316 175.800 0.077 0.000 1.116 468 F CA -0.026 58.017 58.000 0.071 0.000 1.375 468 F CB -0.047 39.000 39.000 0.079 0.000 1.109 468 F HN -0.227 nan 8.300 nan 0.000 0.585 469 V N -3.015 117.024 119.914 0.208 0.000 3.001 469 V HA 0.561 4.675 4.120 -0.010 0.000 0.314 469 V C -1.650 174.532 176.094 0.146 0.000 1.099 469 V CA -1.250 61.145 62.300 0.158 0.000 0.989 469 V CB 2.146 34.043 31.823 0.123 0.000 1.040 469 V HN 0.032 nan 8.190 nan 0.000 0.434 470 Y N 1.977 122.264 120.300 -0.021 0.000 2.322 470 Y HA 0.486 5.033 4.550 -0.004 0.000 0.324 470 Y C 0.064 175.920 175.900 -0.073 0.000 1.027 470 Y CA -0.705 57.365 58.100 -0.050 0.000 1.179 470 Y CB 1.575 39.997 38.460 -0.065 0.000 1.136 470 Y HN 0.929 nan 8.280 nan 0.000 0.449 471 K N 5.218 125.373 120.400 -0.408 0.000 2.379 471 K HA 0.432 4.747 4.320 -0.010 0.000 0.284 471 K C -1.397 175.000 176.600 -0.338 0.000 1.044 471 K CA -0.116 55.962 56.287 -0.349 0.000 0.974 471 K CB 0.498 32.795 32.500 -0.339 0.000 0.962 471 K HN 0.517 nan 8.250 nan 0.000 0.474 472 V N 4.833 124.614 119.914 -0.222 0.000 2.417 472 V HA 0.140 4.254 4.120 -0.010 0.000 0.291 472 V C -0.161 175.822 176.094 -0.186 0.000 1.024 472 V CA -0.950 61.290 62.300 -0.100 0.000 0.861 472 V CB 1.543 33.324 31.823 -0.069 0.000 0.985 472 V HN 0.795 nan 8.190 nan 0.000 0.436 473 E N 2.234 122.365 120.200 -0.115 0.000 2.452 473 E HA 0.229 4.573 4.350 -0.010 0.000 0.261 473 E C 0.115 176.669 176.600 -0.077 0.000 0.987 473 E CA 0.361 56.697 56.400 -0.107 0.000 0.926 473 E CB 1.379 31.052 29.700 -0.045 0.000 0.934 473 E HN 0.792 nan 8.360 nan 0.000 0.452 474 T N -0.202 114.320 114.554 -0.053 0.000 2.626 474 T HA 0.377 4.721 4.350 -0.010 0.000 0.279 474 T C -0.362 174.371 174.700 0.054 0.000 0.983 474 T CA -0.319 61.799 62.100 0.030 0.000 1.059 474 T CB 0.741 69.684 68.868 0.125 0.000 1.396 474 T HN 0.277 nan 8.240 nan 0.000 0.519 475 V N 1.303 121.265 119.914 0.079 0.000 3.061 475 V HA 0.385 4.499 4.120 -0.010 0.000 0.306 475 V C 1.798 177.944 176.094 0.087 0.000 1.118 475 V CA 0.658 62.999 62.300 0.067 0.000 1.231 475 V CB -0.486 31.366 31.823 0.049 0.000 0.956 475 V HN 1.042 nan 8.190 nan 0.000 0.499 476 G N 2.315 111.165 108.800 0.083 0.000 2.442 476 G HA2 -0.251 3.704 3.960 -0.010 0.000 0.219 476 G HA3 -0.251 3.704 3.960 -0.010 0.000 0.219 476 G C 0.911 175.872 174.900 0.101 0.000 1.141 476 G CA 0.972 46.136 45.100 0.107 0.000 0.763 476 G HN 1.093 nan 8.290 nan 0.000 0.554 477 D N -0.522 119.873 120.400 -0.009 0.000 2.340 477 D HA 0.077 4.711 4.640 -0.010 0.000 0.220 477 D C 0.690 176.968 176.300 -0.037 0.000 1.039 477 D CA 0.255 54.117 54.000 -0.232 0.000 0.866 477 D CB 0.178 40.661 40.800 -0.530 0.000 0.913 477 D HN 0.077 nan 8.370 nan 0.000 0.523 478 K N -0.188 120.295 120.400 0.138 0.000 2.295 478 K HA 0.379 4.693 4.320 -0.010 0.000 0.239 478 K C -1.310 175.469 176.600 0.299 0.000 0.991 478 K CA -0.905 55.522 56.287 0.233 0.000 0.845 478 K CB 1.824 34.447 32.500 0.204 0.000 1.197 478 K HN 0.024 nan 8.250 nan 0.000 0.441 479 Y N 0.773 121.157 120.300 0.140 0.000 2.409 479 Y HA 0.487 5.032 4.550 -0.009 0.000 0.343 479 Y C -0.675 175.210 175.900 -0.026 0.000 0.973 479 Y CA -0.756 57.314 58.100 -0.051 0.000 1.064 479 Y CB 1.855 40.249 38.460 -0.110 0.000 1.207 479 Y HN 0.535 nan 8.280 nan 0.000 0.452 480 M N 4.655 124.054 119.600 -0.336 0.000 2.457 480 M HA 0.620 5.095 4.480 -0.010 0.000 0.300 480 M C -1.786 174.282 176.300 -0.388 0.000 1.141 480 M CA -0.088 54.959 55.300 -0.421 0.000 0.901 480 M CB 2.035 34.309 32.600 -0.543 0.000 1.687 480 M HN 0.749 nan 8.290 nan 0.000 0.449 481 T N 3.212 117.600 114.554 -0.276 0.000 2.923 481 T HA 0.676 5.020 4.350 -0.010 0.000 0.311 481 T C -1.237 173.391 174.700 -0.120 0.000 1.183 481 T CA -0.679 61.331 62.100 -0.151 0.000 1.020 481 T CB 2.020 70.862 68.868 -0.043 0.000 1.165 481 T HN 0.667 nan 8.240 nan 0.000 0.482 482 V N -0.877 119.016 119.914 -0.036 0.000 3.102 482 V HA 1.013 5.128 4.120 -0.010 0.000 0.312 482 V C -0.626 175.492 176.094 0.041 0.000 1.135 482 V CA -0.794 61.492 62.300 -0.023 0.000 1.022 482 V CB 2.074 33.860 31.823 -0.061 0.000 1.056 482 V HN 0.867 nan 8.190 nan 0.000 0.436 483 S N 0.483 116.205 115.700 0.036 0.000 2.547 483 S HA 0.790 5.254 4.470 -0.010 0.000 0.281 483 S C 0.518 175.131 174.600 0.021 0.000 1.118 483 S CA 0.670 58.918 58.200 0.080 0.000 0.947 483 S CB 1.169 64.469 63.200 0.167 0.000 1.053 483 S HN 2.787 nan 8.310 nan 0.000 0.482 484 G N 1.899 110.689 108.800 -0.016 0.000 2.192 484 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.193 484 G HA3 -0.093 3.861 3.960 -0.010 0.000 0.193 484 G C -0.525 174.232 174.900 -0.237 0.000 0.999 484 G CA 0.233 45.277 45.100 -0.093 0.000 0.659 484 G HN 1.603 nan 8.290 nan 0.000 0.503 485 L N -3.594 117.413 121.223 -0.360 0.000 2.465 485 L HA 0.907 5.241 4.340 -0.010 0.000 0.257 485 L C -2.118 174.422 176.870 -0.549 0.000 0.988 485 L CA -1.736 52.683 54.840 -0.702 0.000 0.827 485 L CB 1.370 42.701 42.059 -1.212 0.000 1.397 485 L HN -0.161 nan 8.230 nan 0.000 0.410 486 P HA 0.042 nan 4.420 nan 0.000 0.233 486 P C -0.443 176.759 177.300 -0.164 0.000 1.167 486 P CA 0.889 63.714 63.100 -0.459 0.000 0.770 486 P CB 0.363 31.815 31.700 -0.412 0.000 0.837 487 E N 1.313 121.423 120.200 -0.149 0.000 2.179 487 E HA 0.338 4.682 4.350 -0.010 0.000 0.275 487 E C -2.318 174.275 176.600 -0.013 0.000 0.945 487 E CA -2.703 53.681 56.400 -0.026 0.000 0.792 487 E CB 1.121 30.800 29.700 -0.035 0.000 1.125 487 E HN 0.156 nan 8.360 nan 0.000 0.397 488 P HA 0.041 nan 4.420 nan 0.000 0.270 488 P C -0.260 177.071 177.300 0.051 0.000 1.223 488 P CA -0.307 62.821 63.100 0.047 0.000 0.785 488 P CB 0.750 32.486 31.700 0.060 0.000 0.923 489 C N 3.775 123.121 119.300 0.077 0.000 2.620 489 C HA 0.327 4.781 4.460 -0.010 0.000 0.356 489 C C 1.859 176.920 174.990 0.119 0.000 1.082 489 C CA -0.520 58.575 59.018 0.128 0.000 1.293 489 C CB -0.974 26.897 27.740 0.218 0.000 1.836 489 C HN 0.657 nan 8.230 nan 0.000 0.453 490 I N 3.490 124.020 120.570 -0.067 0.000 2.300 490 I HA -0.179 3.985 4.170 -0.010 0.000 0.252 490 I C 1.326 177.259 176.117 -0.306 0.000 1.119 490 I CA 1.452 62.603 61.300 -0.247 0.000 1.384 490 I CB -0.120 37.541 38.000 -0.566 0.000 1.062 490 I HN 0.725 nan 8.210 nan 0.000 0.426 491 H N -0.607 118.508 119.070 0.075 0.000 2.550 491 H HA 0.110 4.661 4.556 -0.009 0.000 0.304 491 H C 1.475 176.778 175.328 -0.042 0.000 1.086 491 H CA 0.106 56.134 56.048 -0.033 0.000 1.089 491 H CB -0.583 29.157 29.762 -0.035 0.000 1.528 491 H HN 0.610 nan 8.280 nan 0.000 0.539 492 H N -0.301 118.824 119.070 0.093 0.000 2.352 492 H HA -0.063 4.488 4.556 -0.009 0.000 0.299 492 H C 2.160 177.526 175.328 0.062 0.000 1.097 492 H CA 1.509 57.604 56.048 0.077 0.000 1.311 492 H CB -0.100 29.680 29.762 0.029 0.000 1.377 492 H HN 0.244 nan 8.280 nan 0.000 0.504 493 A N 1.156 123.753 122.820 -0.371 0.000 1.897 493 A HA -0.099 4.216 4.320 -0.010 0.000 0.215 493 A C 2.502 180.048 177.584 -0.064 0.000 1.181 493 A CA 1.280 53.217 52.037 -0.167 0.000 0.620 493 A CB -0.683 18.162 19.000 -0.259 0.000 0.821 493 A HN 0.456 nan 8.150 nan 0.000 0.443 494 R N -0.090 120.408 120.500 -0.002 0.000 2.096 494 R HA -0.101 4.233 4.340 -0.010 0.000 0.235 494 R C 2.226 178.643 176.300 0.194 0.000 1.127 494 R CA 1.771 57.980 56.100 0.182 0.000 0.968 494 R CB -0.277 30.120 30.300 0.160 0.000 0.861 494 R HN 0.484 nan 8.270 nan 0.000 0.440 495 S N 0.824 116.595 115.700 0.119 0.000 2.356 495 S HA -0.093 4.371 4.470 -0.010 0.000 0.223 495 S C 1.881 176.559 174.600 0.131 0.000 1.032 495 S CA 1.056 59.331 58.200 0.126 0.000 1.005 495 S CB -0.115 63.175 63.200 0.150 0.000 0.867 495 S HN 0.263 nan 8.310 nan 0.000 0.449 496 I N 1.287 121.906 120.570 0.082 0.000 2.315 496 I HA -0.139 4.026 4.170 -0.010 0.000 0.248 496 I C 2.359 178.467 176.117 -0.017 0.000 1.117 496 I CA 0.829 62.151 61.300 0.036 0.000 1.404 496 I CB -1.463 36.552 38.000 0.025 0.000 1.071 496 I HN 0.352 nan 8.210 nan 0.000 0.419 497 C N -0.145 119.097 119.300 -0.096 0.000 2.440 497 C HA -0.151 4.303 4.460 -0.010 0.000 0.278 497 C C 2.790 177.701 174.990 -0.132 0.000 1.295 497 C CA 0.329 59.174 59.018 -0.287 0.000 1.738 497 C CB -1.306 25.952 27.740 -0.804 0.000 1.987 497 C HN 0.486 nan 8.230 nan 0.000 0.492 498 H N 0.110 119.258 119.070 0.130 0.000 2.353 498 H HA -0.118 4.431 4.556 -0.010 0.000 0.300 498 H C 2.123 177.484 175.328 0.055 0.000 1.090 498 H CA 1.749 57.899 56.048 0.169 0.000 1.327 498 H CB -0.613 29.233 29.762 0.140 0.000 1.383 498 H HN 0.386 nan 8.280 nan 0.000 0.508 499 L N 0.894 122.200 121.223 0.139 0.000 2.017 499 L HA -0.097 4.238 4.340 -0.010 0.000 0.208 499 L C 2.569 179.418 176.870 -0.035 0.000 1.073 499 L CA 1.923 56.786 54.840 0.038 0.000 0.745 499 L CB -0.847 41.222 42.059 0.016 0.000 0.894 499 L HN 0.166 nan 8.230 nan 0.000 0.432 500 A N -0.294 122.498 122.820 -0.045 0.000 1.908 500 A HA -0.210 4.105 4.320 -0.010 0.000 0.218 500 A C 2.275 179.832 177.584 -0.044 0.000 1.181 500 A CA 2.202 54.193 52.037 -0.077 0.000 0.627 500 A CB -1.038 17.922 19.000 -0.067 0.000 0.818 500 A HN 0.535 nan 8.150 nan 0.000 0.445 501 L N -0.607 120.621 121.223 0.007 0.000 2.046 501 L HA -0.208 4.126 4.340 -0.010 0.000 0.208 501 L C 2.092 178.988 176.870 0.043 0.000 1.077 501 L CA 1.532 56.401 54.840 0.048 0.000 0.747 501 L CB -0.675 41.456 42.059 0.121 0.000 0.896 501 L HN 0.308 nan 8.230 nan 0.000 0.432 502 D N -0.333 120.093 120.400 0.043 0.000 2.144 502 D HA -0.155 4.479 4.640 -0.010 0.000 0.200 502 D C 2.326 178.626 176.300 -0.000 0.000 0.978 502 D CA 1.242 55.259 54.000 0.029 0.000 0.833 502 D CB -0.067 40.751 40.800 0.030 0.000 0.961 502 D HN 0.305 nan 8.370 nan 0.000 0.470 503 M N -0.466 119.079 119.600 -0.091 0.000 2.117 503 M HA -0.101 4.373 4.480 -0.010 0.000 0.262 503 M C 2.137 178.454 176.300 0.028 0.000 1.065 503 M CA 1.010 56.202 55.300 -0.179 0.000 1.114 503 M CB -0.088 32.139 32.600 -0.622 0.000 1.361 503 M HN -0.022 nan 8.290 nan 0.000 0.408 504 M N -0.340 119.263 119.600 0.005 0.000 2.159 504 M HA -0.187 4.287 4.480 -0.010 0.000 0.263 504 M C 1.985 178.320 176.300 0.058 0.000 1.063 504 M CA 1.626 56.952 55.300 0.042 0.000 1.110 504 M CB -1.011 31.601 32.600 0.020 0.000 1.374 504 M HN 0.351 nan 8.290 nan 0.000 0.411 505 E N 0.219 120.450 120.200 0.051 0.000 2.106 505 E HA -0.174 4.170 4.350 -0.010 0.000 0.192 505 E C 1.938 178.574 176.600 0.061 0.000 0.984 505 E CA 0.892 57.320 56.400 0.048 0.000 0.806 505 E CB 0.060 29.786 29.700 0.043 0.000 0.750 505 E HN 0.309 nan 8.360 nan 0.000 0.458 506 I N 0.623 121.250 120.570 0.095 0.000 2.353 506 I HA -0.143 4.021 4.170 -0.010 0.000 0.248 506 I C 2.153 178.322 176.117 0.087 0.000 1.119 506 I CA 1.105 62.468 61.300 0.103 0.000 1.417 506 I CB -0.162 37.933 38.000 0.158 0.000 1.078 506 I HN 0.170 nan 8.210 nan 0.000 0.421 507 A N 0.122 123.024 122.820 0.137 0.000 1.940 507 A HA -0.162 4.153 4.320 -0.010 0.000 0.219 507 A C 2.421 180.019 177.584 0.024 0.000 1.176 507 A CA 1.723 53.805 52.037 0.075 0.000 0.631 507 A CB -1.652 17.427 19.000 0.131 0.000 0.814 507 A HN 0.471 nan 8.150 nan 0.000 0.446 508 G N -1.161 107.658 108.800 0.031 0.000 2.479 508 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.220 508 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.220 508 G C 1.539 176.440 174.900 0.003 0.000 1.115 508 G CA 1.056 46.163 45.100 0.013 0.000 0.757 508 G HN 0.664 nan 8.290 nan 0.000 0.560 509 Q N -0.693 119.109 119.800 0.003 0.000 2.302 509 Q HA 0.177 4.511 4.340 -0.010 0.000 0.202 509 Q C 0.791 176.779 176.000 -0.021 0.000 0.936 509 Q CA -0.185 55.615 55.803 -0.005 0.000 0.886 509 Q CB 0.444 29.182 28.738 0.000 0.000 0.986 509 Q HN 0.288 nan 8.270 nan 0.000 0.487 510 V N 2.112 122.004 119.914 -0.037 0.000 2.637 510 V HA 0.008 4.122 4.120 -0.010 0.000 0.296 510 V C 0.025 176.087 176.094 -0.053 0.000 1.046 510 V CA 0.447 62.711 62.300 -0.060 0.000 1.066 510 V CB 0.978 32.739 31.823 -0.104 0.000 0.968 510 V HN 0.249 nan 8.190 nan 0.000 0.483 511 Q N 2.682 122.453 119.800 -0.048 0.000 2.389 511 Q HA 0.753 5.087 4.340 -0.010 0.000 0.277 511 Q C -1.519 174.461 176.000 -0.033 0.000 1.082 511 Q CA -0.674 55.109 55.803 -0.035 0.000 0.810 511 Q CB 3.133 31.862 28.738 -0.015 0.000 1.374 511 Q HN 0.514 nan 8.270 nan 0.000 0.422 512 V N 1.888 121.792 119.914 -0.017 0.000 2.733 512 V HA 0.201 4.315 4.120 -0.010 0.000 0.306 512 V C -1.005 175.123 176.094 0.057 0.000 1.084 512 V CA -0.242 62.066 62.300 0.014 0.000 0.905 512 V CB 1.765 33.596 31.823 0.013 0.000 1.010 512 V HN 0.895 nan 8.190 nan 0.000 0.424 513 D N 4.575 125.007 120.400 0.053 0.000 2.931 513 D HA -0.219 4.416 4.640 -0.010 0.000 0.228 513 D C 1.146 177.474 176.300 0.047 0.000 1.180 513 D CA 1.844 55.880 54.000 0.059 0.000 0.784 513 D CB -1.091 39.770 40.800 0.102 0.000 1.093 513 D HN 1.765 nan 8.370 nan 0.000 0.421 514 G N -1.573 107.245 108.800 0.031 0.000 2.176 514 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.253 514 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.253 514 G C 0.174 175.088 174.900 0.023 0.000 0.979 514 G CA 1.033 46.147 45.100 0.023 0.000 0.641 514 G HN 0.978 nan 8.290 nan 0.000 0.530 515 E N 0.391 120.610 120.200 0.032 0.000 2.156 515 E HA 0.776 5.121 4.350 -0.010 0.000 0.279 515 E C 0.294 176.897 176.600 0.005 0.000 0.965 515 E CA 0.252 56.670 56.400 0.029 0.000 0.789 515 E CB 1.263 30.999 29.700 0.059 0.000 1.098 515 E HN 0.745 nan 8.360 nan 0.000 0.397 516 S N 0.342 116.042 115.700 -0.000 0.000 2.579 516 S HA 0.346 4.810 4.470 -0.010 0.000 0.275 516 S C 0.011 174.597 174.600 -0.024 0.000 1.345 516 S CA 0.017 58.209 58.200 -0.013 0.000 1.031 516 S CB 0.954 64.150 63.200 -0.007 0.000 0.892 516 S HN 0.937 nan 8.310 nan 0.000 0.529 517 V N 4.415 124.305 119.914 -0.040 0.000 2.555 517 V HA 0.618 4.732 4.120 -0.010 0.000 0.302 517 V C -0.743 175.335 176.094 -0.026 0.000 1.038 517 V CA -0.584 61.681 62.300 -0.058 0.000 0.887 517 V CB 1.635 33.392 31.823 -0.109 0.000 0.991 517 V HN 0.977 nan 8.190 nan 0.000 0.434 518 Q N 6.380 126.171 119.800 -0.014 0.000 2.351 518 Q HA 0.808 5.142 4.340 -0.010 0.000 0.273 518 Q C -0.816 175.202 176.000 0.030 0.000 1.077 518 Q CA -0.892 54.917 55.803 0.009 0.000 0.843 518 Q CB 2.716 31.457 28.738 0.004 0.000 1.367 518 Q HN 0.877 nan 8.270 nan 0.000 0.449 519 I N -2.244 118.357 120.570 0.052 0.000 3.042 519 I HA 0.716 4.880 4.170 -0.010 0.000 0.310 519 I C -1.044 175.112 176.117 0.066 0.000 1.117 519 I CA -0.864 60.486 61.300 0.084 0.000 1.003 519 I CB 2.804 40.897 38.000 0.154 0.000 1.228 519 I HN 0.559 nan 8.210 nan 0.000 0.443 520 T N 4.585 119.187 114.554 0.080 0.000 2.861 520 T HA 0.657 5.002 4.350 -0.010 0.000 0.287 520 T C -0.429 174.326 174.700 0.092 0.000 1.003 520 T CA -0.319 61.822 62.100 0.070 0.000 0.977 520 T CB 1.560 70.467 68.868 0.065 0.000 0.996 520 T HN 0.411 nan 8.240 nan 0.000 0.448 521 I N 1.708 122.330 120.570 0.087 0.000 2.569 521 I HA 0.663 4.827 4.170 -0.010 0.000 0.296 521 I C 0.437 176.628 176.117 0.124 0.000 1.028 521 I CA -0.888 60.471 61.300 0.099 0.000 1.082 521 I CB 2.166 40.198 38.000 0.053 0.000 1.264 521 I HN 0.743 nan 8.210 nan 0.000 0.429 522 G N 6.448 115.343 108.800 0.158 0.000 2.513 522 G HA2 0.796 4.751 3.960 -0.010 0.000 0.317 522 G HA3 0.796 4.751 3.960 -0.010 0.000 0.317 522 G C -1.076 173.932 174.900 0.180 0.000 1.277 522 G CA -0.373 44.831 45.100 0.174 0.000 0.955 522 G HN 0.448 nan 8.290 nan 0.000 0.484 523 I N 1.357 122.029 120.570 0.171 0.000 2.533 523 I HA 0.442 4.606 4.170 -0.010 0.000 0.290 523 I C -0.720 175.544 176.117 0.245 0.000 1.056 523 I CA -0.858 60.536 61.300 0.156 0.000 1.057 523 I CB 2.637 40.688 38.000 0.086 0.000 1.240 523 I HN 0.653 nan 8.210 nan 0.000 0.423 524 H N 3.305 122.439 119.070 0.106 0.000 3.008 524 H HA 0.648 5.199 4.556 -0.008 0.000 0.354 524 H C -1.584 173.804 175.328 0.100 0.000 1.252 524 H CA -0.322 55.800 56.048 0.124 0.000 1.117 524 H CB 2.424 32.257 29.762 0.119 0.000 1.857 524 H HN 0.482 nan 8.280 nan 0.000 0.547 525 T N 1.842 116.041 114.554 -0.592 0.000 2.893 525 T HA 0.713 5.057 4.350 -0.010 0.000 0.293 525 T C -0.263 174.113 174.700 -0.540 0.000 1.027 525 T CA 0.053 61.944 62.100 -0.349 0.000 0.988 525 T CB 1.509 70.371 68.868 -0.010 0.000 1.043 525 T HN 0.959 nan 8.240 nan 0.000 0.461 526 G N 1.658 110.272 108.800 -0.310 0.000 2.392 526 G HA2 0.484 4.438 3.960 -0.010 0.000 0.260 526 G HA3 0.484 4.438 3.960 -0.010 0.000 0.260 526 G C -1.761 173.061 174.900 -0.129 0.000 1.226 526 G CA -0.822 44.145 45.100 -0.223 0.000 0.913 526 G HN 0.828 nan 8.290 nan 0.000 0.483 527 E N -1.148 119.007 120.200 -0.076 0.000 2.222 527 E HA 0.678 5.022 4.350 -0.010 0.000 0.272 527 E C -0.408 176.191 176.600 -0.002 0.000 0.982 527 E CA -0.949 55.434 56.400 -0.028 0.000 0.842 527 E CB 2.423 32.117 29.700 -0.011 0.000 1.144 527 E HN 1.293 nan 8.360 nan 0.000 0.397 528 V N -0.755 119.181 119.914 0.037 0.000 2.888 528 V HA 0.595 4.710 4.120 -0.010 0.000 0.309 528 V C -0.763 175.396 176.094 0.108 0.000 1.114 528 V CA -0.972 61.359 62.300 0.053 0.000 0.940 528 V CB 1.604 33.429 31.823 0.003 0.000 1.021 528 V HN 0.588 nan 8.190 nan 0.000 0.426 529 V N 3.613 123.599 119.914 0.121 0.000 2.472 529 V HA 0.801 4.915 4.120 -0.010 0.000 0.290 529 V C 0.608 176.806 176.094 0.173 0.000 1.037 529 V CA 0.433 62.823 62.300 0.150 0.000 0.908 529 V CB 1.795 33.702 31.823 0.141 0.000 0.985 529 V HN 1.269 nan 8.190 nan 0.000 0.454 530 T N 0.910 115.553 114.554 0.147 0.000 2.907 530 T HA 0.931 5.275 4.350 -0.010 0.000 0.292 530 T C -0.251 174.499 174.700 0.084 0.000 1.043 530 T CA -0.316 61.788 62.100 0.007 0.000 1.003 530 T CB 2.078 70.902 68.868 -0.073 0.000 1.084 530 T HN 1.260 nan 8.240 nan 0.000 0.483 531 G N 0.090 108.900 108.800 0.017 0.000 2.547 531 G HA2 0.518 4.472 3.960 -0.010 0.000 0.291 531 G HA3 0.518 4.472 3.960 -0.010 0.000 0.291 531 G C -1.772 173.204 174.900 0.126 0.000 1.471 531 G CA -0.715 44.463 45.100 0.131 0.000 0.798 531 G HN 0.888 nan 8.290 nan 0.000 0.504 532 V N 1.928 121.947 119.914 0.175 0.000 2.333 532 V HA 0.414 4.528 4.120 -0.010 0.000 0.274 532 V C -0.256 175.917 176.094 0.131 0.000 1.028 532 V CA -0.696 61.710 62.300 0.176 0.000 0.851 532 V CB 0.923 32.851 31.823 0.175 0.000 1.000 532 V HN 0.515 nan 8.190 nan 0.000 0.456 533 I N 4.056 124.703 120.570 0.129 0.000 2.377 533 I HA 0.840 5.004 4.170 -0.010 0.000 0.293 533 I C 0.623 176.791 176.117 0.085 0.000 0.987 533 I CA -0.163 61.204 61.300 0.111 0.000 1.185 533 I CB 0.796 38.882 38.000 0.144 0.000 1.341 533 I HN 0.833 nan 8.210 nan 0.000 0.455 534 G N 5.220 114.060 108.800 0.067 0.000 2.770 534 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.686 534 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.686 534 G C -0.303 174.625 174.900 0.047 0.000 1.180 534 G CA -0.594 44.538 45.100 0.054 0.000 0.767 534 G HN 0.545 nan 8.290 nan 0.000 0.646 535 Q N 0.061 119.884 119.800 0.037 0.000 2.349 535 Q HA 0.222 4.556 4.340 -0.010 0.000 0.209 535 Q C 2.681 178.699 176.000 0.029 0.000 0.920 535 Q CA 1.357 57.179 55.803 0.032 0.000 0.901 535 Q CB 0.187 28.941 28.738 0.026 0.000 1.021 535 Q HN 0.662 nan 8.270 nan 0.000 0.519 536 R N -0.848 119.669 120.500 0.029 0.000 2.064 536 R HA 0.154 4.488 4.340 -0.010 0.000 0.221 536 R C 0.403 176.720 176.300 0.028 0.000 1.136 536 R CA 0.953 57.068 56.100 0.026 0.000 0.980 536 R CB 0.317 30.631 30.300 0.024 0.000 0.876 536 R HN 0.143 nan 8.270 nan 0.000 0.437 537 M N 2.658 122.278 119.600 0.032 0.000 2.634 537 M HA 0.449 4.923 4.480 -0.010 0.000 0.211 537 M C -2.573 173.753 176.300 0.044 0.000 1.019 537 M CA -2.564 52.757 55.300 0.034 0.000 0.834 537 M CB 0.610 33.230 32.600 0.032 0.000 1.376 537 M HN 0.048 nan 8.290 nan 0.000 0.465 538 P HA 0.347 nan 4.420 nan 0.000 0.268 538 P C -0.876 176.471 177.300 0.077 0.000 1.205 538 P CA 0.038 63.176 63.100 0.063 0.000 0.771 538 P CB 0.368 32.104 31.700 0.061 0.000 0.858 539 R N 2.169 122.728 120.500 0.098 0.000 2.564 539 R HA 0.344 4.678 4.340 -0.010 0.000 0.284 539 R C -1.538 174.858 176.300 0.160 0.000 1.031 539 R CA -0.825 55.341 56.100 0.110 0.000 0.904 539 R CB 0.912 31.256 30.300 0.074 0.000 1.199 539 R HN 0.349 nan 8.270 nan 0.000 0.443 540 Y N 4.226 124.540 120.300 0.024 0.000 2.436 540 Y HA 0.322 4.866 4.550 -0.011 0.000 0.343 540 Y C -0.834 175.043 175.900 -0.038 0.000 1.008 540 Y CA -0.307 57.803 58.100 0.017 0.000 1.241 540 Y CB 0.534 39.025 38.460 0.050 0.000 1.153 540 Y HN 0.538 nan 8.280 nan 0.000 0.521 541 C N 6.561 125.610 119.300 -0.417 0.000 2.561 541 C HA 0.638 5.092 4.460 -0.010 0.000 0.319 541 C C -0.886 173.612 174.990 -0.820 0.000 1.198 541 C CA -1.145 57.539 59.018 -0.558 0.000 1.665 541 C CB 0.934 28.373 27.740 -0.503 0.000 2.258 541 C HN 0.616 nan 8.230 nan 0.000 0.493 542 L N 2.585 123.328 121.223 -0.800 0.000 2.329 542 L HA 0.716 5.051 4.340 -0.010 0.000 0.279 542 L C -0.453 175.968 176.870 -0.748 0.000 1.014 542 L CA 0.255 54.724 54.840 -0.619 0.000 0.814 542 L CB 0.491 42.339 42.059 -0.352 0.000 1.257 542 L HN 0.546 nan 8.230 nan 0.000 0.424 543 F N 0.557 120.477 119.950 -0.050 0.000 2.611 543 F HA 0.903 5.422 4.527 -0.012 0.000 0.324 543 F C 0.739 176.538 175.800 -0.001 0.000 1.061 543 F CA -0.623 57.368 58.000 -0.015 0.000 0.954 543 F CB 2.263 41.251 39.000 -0.020 0.000 1.301 543 F HN 0.625 nan 8.300 nan 0.000 0.482 544 G N 1.377 110.312 108.800 0.225 0.000 2.423 544 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.684 544 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.684 544 G C -0.308 174.650 174.900 0.097 0.000 1.309 544 G CA -0.622 44.556 45.100 0.129 0.000 0.950 544 G HN 0.685 nan 8.290 nan 0.000 0.587 545 N N -0.812 117.930 118.700 0.069 0.000 2.205 545 N HA -0.079 4.656 4.740 -0.010 0.000 0.186 545 N C 2.406 177.968 175.510 0.087 0.000 1.015 545 N CA 2.489 55.575 53.050 0.060 0.000 0.862 545 N CB -0.087 38.421 38.487 0.035 0.000 0.986 545 N HN 0.583 nan 8.380 nan 0.000 0.429 546 T N -0.696 113.916 114.554 0.097 0.000 2.746 546 T HA -0.075 4.269 4.350 -0.010 0.000 0.267 546 T C 1.954 176.778 174.700 0.207 0.000 1.039 546 T CA 1.131 63.325 62.100 0.157 0.000 1.142 546 T CB -0.324 68.560 68.868 0.026 0.000 0.866 546 T HN -0.001 nan 8.240 nan 0.000 0.444 547 V N 2.620 122.622 119.914 0.147 0.000 2.295 547 V HA -0.187 3.927 4.120 -0.010 0.000 0.246 547 V C 2.394 178.629 176.094 0.234 0.000 1.049 547 V CA 1.587 64.009 62.300 0.203 0.000 1.024 547 V CB -0.619 31.291 31.823 0.144 0.000 0.648 547 V HN 0.453 nan 8.190 nan 0.000 0.447 548 N N 0.280 119.061 118.700 0.135 0.000 2.142 548 N HA -0.081 4.654 4.740 -0.010 0.000 0.186 548 N C 1.769 177.306 175.510 0.046 0.000 1.023 548 N CA 1.251 54.342 53.050 0.068 0.000 0.852 548 N CB -0.463 38.051 38.487 0.045 0.000 0.998 548 N HN 0.387 nan 8.380 nan 0.000 0.424 549 L N 0.599 121.853 121.223 0.052 0.000 2.201 549 L HA -0.080 4.254 4.340 -0.010 0.000 0.212 549 L C 1.954 178.824 176.870 0.000 0.000 1.105 549 L CA 0.938 55.749 54.840 -0.049 0.000 0.775 549 L CB -0.587 41.326 42.059 -0.244 0.000 0.913 549 L HN 0.169 nan 8.230 nan 0.000 0.440 550 T N -1.603 113.074 114.554 0.205 0.000 2.777 550 T HA -0.184 4.160 4.350 -0.010 0.000 0.266 550 T C 2.133 177.002 174.700 0.282 0.000 1.040 550 T CA 1.585 63.878 62.100 0.323 0.000 1.141 550 T CB -0.102 69.032 68.868 0.444 0.000 0.868 550 T HN 0.273 nan 8.240 nan 0.000 0.444 551 S N 0.880 116.652 115.700 0.120 0.000 2.368 551 S HA -0.115 4.350 4.470 -0.010 0.000 0.225 551 S C 2.193 176.726 174.600 -0.112 0.000 1.030 551 S CA 1.067 59.101 58.200 -0.277 0.000 0.999 551 S CB -0.163 62.740 63.200 -0.495 0.000 0.844 551 S HN 0.405 nan 8.310 nan 0.000 0.459 552 R N -0.007 120.463 120.500 -0.050 0.000 2.115 552 R HA -0.015 4.320 4.340 -0.010 0.000 0.230 552 R C 2.432 178.731 176.300 -0.002 0.000 1.111 552 R CA 1.786 57.866 56.100 -0.033 0.000 0.976 552 R CB -0.740 29.540 30.300 -0.034 0.000 0.870 552 R HN 0.393 nan 8.270 nan 0.000 0.445 553 T N 0.765 115.333 114.554 0.024 0.000 2.788 553 T HA -0.173 4.171 4.350 -0.010 0.000 0.268 553 T C 1.605 176.355 174.700 0.083 0.000 1.044 553 T CA 1.190 63.326 62.100 0.060 0.000 1.139 553 T CB -0.082 68.844 68.868 0.096 0.000 0.867 553 T HN 0.305 nan 8.240 nan 0.000 0.454 554 E N 0.995 121.247 120.200 0.086 0.000 2.028 554 E HA -0.140 4.204 4.350 -0.010 0.000 0.190 554 E C 2.527 179.154 176.600 0.046 0.000 0.984 554 E CA 1.764 58.214 56.400 0.084 0.000 0.800 554 E CB -0.203 29.559 29.700 0.104 0.000 0.758 554 E HN 0.650 nan 8.360 nan 0.000 0.448 555 T N -1.539 113.019 114.554 0.007 0.000 2.904 555 T HA -0.091 4.253 4.350 -0.010 0.000 0.267 555 T C 1.973 176.683 174.700 0.017 0.000 1.059 555 T CA 1.735 63.836 62.100 0.003 0.000 1.137 555 T CB -0.690 68.162 68.868 -0.026 0.000 0.879 555 T HN 0.176 nan 8.240 nan 0.000 0.467 556 T N -0.813 113.753 114.554 0.019 0.000 3.129 556 T HA 0.370 4.714 4.350 -0.010 0.000 0.251 556 T C 1.148 175.876 174.700 0.047 0.000 1.117 556 T CA -0.071 62.043 62.100 0.024 0.000 1.034 556 T CB -0.542 68.333 68.868 0.012 0.000 0.968 556 T HN 0.518 nan 8.240 nan 0.000 0.526 557 G N 0.975 109.815 108.800 0.066 0.000 2.544 557 G HA2 0.325 4.279 3.960 -0.010 0.000 0.242 557 G HA3 0.325 4.279 3.960 -0.010 0.000 0.242 557 G C -0.495 174.465 174.900 0.100 0.000 1.247 557 G CA -0.678 44.486 45.100 0.107 0.000 0.840 557 G HN 0.579 nan 8.290 nan 0.000 0.578 558 E N 0.803 121.092 120.200 0.149 0.000 2.376 558 E HA 0.110 4.454 4.350 -0.010 0.000 0.266 558 E C 0.161 176.756 176.600 -0.007 0.000 1.009 558 E CA -0.244 56.194 56.400 0.063 0.000 0.902 558 E CB 0.385 30.105 29.700 0.033 0.000 0.972 558 E HN 0.315 nan 8.360 nan 0.000 0.439 559 K N 2.585 122.977 120.400 -0.013 0.000 2.448 559 K HA 0.131 4.445 4.320 -0.010 0.000 0.278 559 K C 0.844 177.414 176.600 -0.049 0.000 1.009 559 K CA 0.889 57.169 56.287 -0.012 0.000 0.995 559 K CB 0.476 32.976 32.500 0.000 0.000 0.917 559 K HN 0.856 nan 8.250 nan 0.000 0.481 560 G N 1.622 110.406 108.800 -0.026 0.000 2.179 560 G HA2 -0.252 3.703 3.960 -0.010 0.000 0.260 560 G HA3 -0.252 3.703 3.960 -0.010 0.000 0.260 560 G C -0.123 174.734 174.900 -0.070 0.000 0.977 560 G CA 0.102 45.178 45.100 -0.039 0.000 0.641 560 G HN 0.457 nan 8.290 nan 0.000 0.533 561 K N -0.265 120.081 120.400 -0.091 0.000 2.238 561 K HA 0.676 4.990 4.320 -0.010 0.000 0.239 561 K C 0.117 176.724 176.600 0.010 0.000 0.987 561 K CA -0.961 55.253 56.287 -0.122 0.000 0.857 561 K CB 1.780 34.049 32.500 -0.384 0.000 1.154 561 K HN 0.173 nan 8.250 nan 0.000 0.439 562 I N 2.451 123.057 120.570 0.060 0.000 2.297 562 I HA 0.130 4.294 4.170 -0.010 0.000 0.291 562 I C -0.088 176.165 176.117 0.226 0.000 1.033 562 I CA -0.390 60.977 61.300 0.111 0.000 1.253 562 I CB 0.407 38.449 38.000 0.069 0.000 1.396 562 I HN 0.189 nan 8.210 nan 0.000 0.476 563 N N 6.742 125.575 118.700 0.222 0.000 2.437 563 N HA 0.321 5.055 4.740 -0.010 0.000 0.259 563 N C -0.872 174.757 175.510 0.199 0.000 0.983 563 N CA -0.317 52.890 53.050 0.262 0.000 0.937 563 N CB 2.579 41.203 38.487 0.228 0.000 1.122 563 N HN 0.220 nan 8.380 nan 0.000 0.499 564 V N 1.868 121.912 119.914 0.217 0.000 2.384 564 V HA 0.182 4.297 4.120 -0.010 0.000 0.287 564 V C 0.745 177.011 176.094 0.288 0.000 1.020 564 V CA -0.769 61.661 62.300 0.217 0.000 0.850 564 V CB 1.400 33.335 31.823 0.186 0.000 0.987 564 V HN 0.714 nan 8.190 nan 0.000 0.436 565 S N 3.159 119.038 115.700 0.297 0.000 2.600 565 S HA 0.121 4.585 4.470 -0.010 0.000 0.265 565 S C 1.178 176.020 174.600 0.404 0.000 1.325 565 S CA 0.300 58.715 58.200 0.358 0.000 1.002 565 S CB 0.700 64.165 63.200 0.442 0.000 0.921 565 S HN 0.916 nan 8.310 nan 0.000 0.554 566 E N 0.469 120.911 120.200 0.405 0.000 2.204 566 E HA -0.206 4.139 4.350 -0.010 0.000 0.195 566 E C 1.134 177.790 176.600 0.093 0.000 0.990 566 E CA 1.233 57.803 56.400 0.285 0.000 0.821 566 E CB -0.614 29.210 29.700 0.207 0.000 0.750 566 E HN 0.832 nan 8.360 nan 0.000 0.477 567 Y N 1.877 122.325 120.300 0.248 0.000 2.220 567 Y HA -0.076 4.468 4.550 -0.010 0.000 0.291 567 Y C 2.707 178.663 175.900 0.093 0.000 1.129 567 Y CA 1.627 59.828 58.100 0.169 0.000 1.161 567 Y CB -0.439 38.141 38.460 0.199 0.000 0.997 567 Y HN 0.031 nan 8.280 nan 0.000 0.522 568 T N -0.610 114.097 114.554 0.256 0.000 2.777 568 T HA -0.244 4.100 4.350 -0.010 0.000 0.266 568 T C 1.575 176.283 174.700 0.014 0.000 1.040 568 T CA 1.525 63.694 62.100 0.114 0.000 1.141 568 T CB -0.709 68.227 68.868 0.114 0.000 0.868 568 T HN 0.385 nan 8.240 nan 0.000 0.444 569 Y N 2.185 122.407 120.300 -0.130 0.000 2.165 569 Y HA -0.151 4.394 4.550 -0.009 0.000 0.286 569 Y C 2.502 178.213 175.900 -0.315 0.000 1.155 569 Y CA 1.278 59.162 58.100 -0.360 0.000 1.164 569 Y CB -0.164 37.822 38.460 -0.790 0.000 0.978 569 Y HN 0.013 nan 8.280 nan 0.000 0.513 570 R N -1.178 119.213 120.500 -0.181 0.000 2.096 570 R HA -0.200 4.134 4.340 -0.010 0.000 0.235 570 R C 2.327 178.505 176.300 -0.202 0.000 1.127 570 R CA 1.496 57.477 56.100 -0.199 0.000 0.968 570 R CB -0.938 29.311 30.300 -0.084 0.000 0.861 570 R HN 0.393 nan 8.270 nan 0.000 0.440 571 C N 0.716 119.934 119.300 -0.135 0.000 2.429 571 C HA -0.073 4.382 4.460 -0.010 0.000 0.277 571 C C 2.513 177.389 174.990 -0.190 0.000 1.262 571 C CA 0.573 59.511 59.018 -0.132 0.000 1.733 571 C CB -0.893 26.784 27.740 -0.105 0.000 2.010 571 C HN 0.450 nan 8.230 nan 0.000 0.483 572 L N -0.002 121.067 121.223 -0.257 0.000 2.265 572 L HA -0.118 4.216 4.340 -0.010 0.000 0.215 572 L C 2.252 178.945 176.870 -0.295 0.000 1.117 572 L CA 0.963 55.660 54.840 -0.238 0.000 0.782 572 L CB -0.494 41.401 42.059 -0.272 0.000 0.914 572 L HN 0.378 nan 8.230 nan 0.000 0.441 573 M N -0.702 118.648 119.600 -0.417 0.000 2.495 573 M HA 0.103 4.578 4.480 -0.010 0.000 0.237 573 M C 0.961 177.143 176.300 -0.196 0.000 1.131 573 M CA 0.211 55.303 55.300 -0.348 0.000 1.032 573 M CB -0.544 31.782 32.600 -0.457 0.000 1.513 573 M HN 0.203 nan 8.290 nan 0.000 0.488 574 S N -0.127 115.478 115.700 -0.158 0.000 2.617 574 S HA 0.458 4.922 4.470 -0.010 0.000 0.283 574 S C -2.122 172.435 174.600 -0.073 0.000 1.189 574 S CA -1.141 57.000 58.200 -0.098 0.000 1.036 574 S CB 1.995 65.147 63.200 -0.079 0.000 1.014 574 S HN -0.096 nan 8.310 nan 0.000 0.522 575 P HA -0.006 nan 4.420 nan 0.000 0.220 575 P C 0.738 178.036 177.300 -0.003 0.000 1.148 575 P CA 0.952 64.032 63.100 -0.033 0.000 0.803 575 P CB 0.010 31.696 31.700 -0.023 0.000 0.782 576 E N -1.018 119.189 120.200 0.013 0.000 2.265 576 E HA -0.086 4.258 4.350 -0.010 0.000 0.196 576 E C 1.226 177.902 176.600 0.127 0.000 0.996 576 E CA 0.909 57.360 56.400 0.084 0.000 0.832 576 E CB -0.455 29.247 29.700 0.004 0.000 0.756 576 E HN 0.316 nan 8.360 nan 0.000 0.491 577 N N -0.495 118.213 118.700 0.012 0.000 2.118 577 N HA 0.043 4.778 4.740 -0.010 0.000 0.226 577 N C -0.423 175.098 175.510 0.018 0.000 1.305 577 N CA 0.156 53.206 53.050 0.001 0.000 0.890 577 N CB 0.851 39.281 38.487 -0.096 0.000 1.118 577 N HN 0.043 nan 8.380 nan 0.000 0.511 578 S N 0.475 116.155 115.700 -0.032 0.000 2.592 578 S HA 0.318 4.782 4.470 -0.010 0.000 0.271 578 S C -0.361 174.147 174.600 -0.154 0.000 1.326 578 S CA -0.212 57.955 58.200 -0.054 0.000 1.024 578 S CB 2.125 65.275 63.200 -0.085 0.000 0.921 578 S HN 0.080 nan 8.310 nan 0.000 0.527 579 D N 0.745 120.963 120.400 -0.302 0.000 2.977 579 D HA 0.315 4.949 4.640 -0.010 0.000 0.220 579 D C -2.177 173.871 176.300 -0.420 0.000 1.267 579 D CA -1.697 51.980 54.000 -0.538 0.000 0.884 579 D CB 2.315 42.412 40.800 -1.172 0.000 1.667 579 D HN 0.326 nan 8.370 nan 0.000 0.536 580 P HA -0.080 nan 4.420 nan 0.000 0.223 580 P C 0.956 178.191 177.300 -0.109 0.000 1.151 580 P CA 0.864 63.882 63.100 -0.136 0.000 0.787 580 P CB 0.571 32.215 31.700 -0.093 0.000 0.788 581 Q N -1.252 118.433 119.800 -0.191 0.000 2.291 581 Q HA -0.059 4.275 4.340 -0.010 0.000 0.206 581 Q C 0.119 176.162 176.000 0.071 0.000 0.976 581 Q CA 0.567 56.321 55.803 -0.082 0.000 0.875 581 Q CB -0.367 28.332 28.738 -0.064 0.000 0.927 581 Q HN 0.238 nan 8.270 nan 0.000 0.450 582 F N 0.896 120.837 119.950 -0.015 0.000 2.444 582 F HA 0.133 4.654 4.527 -0.011 0.000 0.360 582 F C 0.522 176.370 175.800 0.080 0.000 1.106 582 F CA -1.037 56.962 58.000 -0.002 0.000 1.170 582 F CB 0.187 39.144 39.000 -0.072 0.000 1.113 582 F HN 0.027 nan 8.300 nan 0.000 0.521 583 H N 5.526 124.730 119.070 0.224 0.000 2.552 583 H HA 0.507 5.057 4.556 -0.010 0.000 0.311 583 H C -1.386 174.061 175.328 0.199 0.000 1.071 583 H CA -0.494 55.659 56.048 0.175 0.000 1.307 583 H CB 0.910 30.756 29.762 0.141 0.000 1.416 583 H HN 0.594 nan 8.280 nan 0.000 0.464 584 L N 4.997 126.344 121.223 0.206 0.000 2.356 584 L HA 0.306 4.640 4.340 -0.010 0.000 0.277 584 L C -0.010 177.073 176.870 0.354 0.000 0.996 584 L CA -0.460 54.583 54.840 0.337 0.000 0.822 584 L CB 2.080 44.335 42.059 0.327 0.000 1.256 584 L HN 0.611 nan 8.230 nan 0.000 0.413 585 E N 3.117 123.576 120.200 0.431 0.000 2.176 585 E HA 0.185 4.529 4.350 -0.010 0.000 0.267 585 E C -0.998 175.659 176.600 0.096 0.000 0.893 585 E CA -0.705 55.883 56.400 0.315 0.000 0.761 585 E CB 1.113 31.047 29.700 0.391 0.000 1.133 585 E HN 0.604 nan 8.360 nan 0.000 0.409 586 H N 5.301 124.247 119.070 -0.207 0.000 2.848 586 H HA 0.059 4.609 4.556 -0.010 0.000 0.317 586 H C 0.773 175.688 175.328 -0.689 0.000 1.046 586 H CA 0.298 55.840 56.048 -0.842 0.000 1.470 586 H CB 1.033 30.377 29.762 -0.698 0.000 1.483 586 H HN 0.646 nan 8.280 nan 0.000 0.548 587 R N 3.316 123.018 120.500 -1.330 0.000 2.055 587 R HA 0.178 4.513 4.340 -0.010 0.000 0.221 587 R C 0.181 175.844 176.300 -1.061 0.000 1.154 587 R CA 0.940 56.377 56.100 -1.105 0.000 0.975 587 R CB 0.302 29.908 30.300 -1.158 0.000 0.869 587 R HN 0.889 nan 8.270 nan 0.000 0.437 588 G N -0.329 107.678 108.800 -1.322 0.000 2.359 588 G HA2 -0.026 3.928 3.960 -0.010 0.000 0.303 588 G HA3 -0.026 3.928 3.960 -0.010 0.000 0.303 588 G C -3.003 171.631 174.900 -0.443 0.000 1.293 588 G CA -0.847 43.776 45.100 -0.794 0.000 0.964 588 G HN 0.103 nan 8.290 nan 0.000 0.531 589 P HA 0.454 nan 4.420 nan 0.000 0.276 589 P C -0.283 176.948 177.300 -0.116 0.000 1.253 589 P CA -0.063 62.957 63.100 -0.134 0.000 0.766 589 P CB 1.374 33.027 31.700 -0.078 0.000 0.845 590 V N 3.749 123.608 119.914 -0.092 0.000 2.398 590 V HA 0.196 4.310 4.120 -0.010 0.000 0.286 590 V C 0.622 176.697 176.094 -0.031 0.000 1.026 590 V CA -0.393 61.870 62.300 -0.061 0.000 0.868 590 V CB 1.424 33.213 31.823 -0.056 0.000 0.982 590 V HN 0.452 nan 8.190 nan 0.000 0.443 591 S N 6.870 122.555 115.700 -0.024 0.000 2.505 591 S HA 0.596 5.060 4.470 -0.010 0.000 0.276 591 S C -0.222 174.372 174.600 -0.010 0.000 1.274 591 S CA -0.247 57.946 58.200 -0.013 0.000 1.053 591 S CB 0.222 63.415 63.200 -0.012 0.000 0.919 591 S HN 0.641 nan 8.310 nan 0.000 0.490 592 M N 2.397 121.993 119.600 -0.007 0.000 2.326 592 M HA 0.236 4.710 4.480 -0.010 0.000 0.292 592 M C -0.477 175.818 176.300 -0.008 0.000 1.081 592 M CA -0.868 54.425 55.300 -0.011 0.000 0.919 592 M CB 2.109 34.698 32.600 -0.019 0.000 1.634 592 M HN 0.279 nan 8.290 nan 0.000 0.451 593 K N 0.788 121.183 120.400 -0.008 0.000 2.524 593 K HA 0.292 4.606 4.320 -0.010 0.000 0.279 593 K C 1.022 177.618 176.600 -0.007 0.000 0.993 593 K CA 1.112 57.396 56.287 -0.006 0.000 1.030 593 K CB -0.023 32.473 32.500 -0.006 0.000 0.891 593 K HN 1.097 nan 8.250 nan 0.000 0.488 594 G N 0.588 109.388 108.800 -0.001 0.000 2.141 594 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.242 594 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.242 594 G C -0.051 174.850 174.900 0.002 0.000 0.982 594 G CA 0.589 45.689 45.100 0.001 0.000 0.662 594 G HN 0.603 nan 8.290 nan 0.000 0.527 595 K N -0.217 120.187 120.400 0.007 0.000 2.513 595 K HA 0.568 4.882 4.320 -0.010 0.000 0.251 595 K C 1.023 177.638 176.600 0.025 0.000 0.939 595 K CA -0.567 55.733 56.287 0.021 0.000 0.793 595 K CB 1.375 33.890 32.500 0.025 0.000 1.241 595 K HN 0.016 nan 8.250 nan 0.000 0.431 596 K N 1.738 122.158 120.400 0.033 0.000 1.984 596 K HA -0.012 4.302 4.320 -0.010 0.000 0.209 596 K C 0.148 176.765 176.600 0.029 0.000 1.046 596 K CA 1.322 57.627 56.287 0.029 0.000 0.934 596 K CB 0.179 32.697 32.500 0.031 0.000 0.717 596 K HN 0.490 nan 8.250 nan 0.000 0.438 597 E N 1.094 121.319 120.200 0.041 0.000 2.342 597 E HA 0.187 4.531 4.350 -0.010 0.000 0.257 597 E C -2.310 174.311 176.600 0.035 0.000 1.150 597 E CA -2.322 54.100 56.400 0.037 0.000 0.926 597 E CB 0.264 29.992 29.700 0.047 0.000 1.074 597 E HN 0.151 nan 8.360 nan 0.000 0.449 598 P HA 0.081 nan 4.420 nan 0.000 0.272 598 P C -0.349 176.970 177.300 0.033 0.000 1.230 598 P CA -0.292 62.816 63.100 0.012 0.000 0.788 598 P CB 0.384 32.078 31.700 -0.011 0.000 0.949 599 M N 2.534 122.151 119.600 0.029 0.000 2.105 599 M HA 0.126 4.600 4.480 -0.010 0.000 0.350 599 M C -0.165 176.146 176.300 0.018 0.000 1.308 599 M CA 0.114 55.450 55.300 0.060 0.000 1.108 599 M CB 0.029 32.661 32.600 0.054 0.000 1.622 599 M HN 0.167 nan 8.290 nan 0.000 0.468 600 Q N 3.433 123.257 119.800 0.040 0.000 2.313 600 Q HA 0.382 4.716 4.340 -0.010 0.000 0.266 600 Q C -1.010 174.989 176.000 -0.003 0.000 0.989 600 Q CA 0.018 55.792 55.803 -0.048 0.000 0.890 600 Q CB 0.923 29.665 28.738 0.007 0.000 1.200 600 Q HN 0.629 nan 8.270 nan 0.000 0.396 601 V N 2.724 122.481 119.914 -0.262 0.000 2.823 601 V HA 0.499 4.613 4.120 -0.010 0.000 0.312 601 V C -0.627 175.207 176.094 -0.433 0.000 1.072 601 V CA -0.979 61.244 62.300 -0.127 0.000 0.937 601 V CB 2.464 34.202 31.823 -0.143 0.000 1.013 601 V HN 0.687 nan 8.190 nan 0.000 0.430 602 W N 1.533 122.684 121.300 -0.249 0.000 2.781 602 W HA 0.624 5.279 4.660 -0.009 0.000 0.345 602 W C -1.324 175.076 176.519 -0.198 0.000 1.085 602 W CA -0.635 56.533 57.345 -0.294 0.000 1.198 602 W CB 2.080 31.437 29.460 -0.172 0.000 1.423 602 W HN 0.380 nan 8.180 nan 0.000 0.532 603 F N 2.415 122.494 119.950 0.216 0.000 2.410 603 F HA 0.330 4.851 4.527 -0.010 0.000 0.349 603 F C 0.177 176.093 175.800 0.193 0.000 1.117 603 F CA -1.073 57.020 58.000 0.154 0.000 1.104 603 F CB 0.404 39.461 39.000 0.096 0.000 1.122 603 F HN -0.147 nan 8.300 nan 0.000 0.483 604 L N 3.909 125.322 121.223 0.317 0.000 2.289 604 L HA 0.733 5.067 4.340 -0.010 0.000 0.285 604 L C -0.092 176.870 176.870 0.153 0.000 1.049 604 L CA 0.075 55.028 54.840 0.189 0.000 0.804 604 L CB 0.972 43.045 42.059 0.023 0.000 1.195 604 L HN 0.706 nan 8.230 nan 0.000 0.428 605 S N 4.104 119.907 115.700 0.172 0.000 2.685 605 S HA 0.631 5.096 4.470 -0.010 0.000 0.282 605 S C -0.696 173.991 174.600 0.145 0.000 1.159 605 S CA -1.053 57.204 58.200 0.096 0.000 0.833 605 S CB 1.277 64.468 63.200 -0.015 0.000 1.151 605 S HN 0.747 nan 8.310 nan 0.000 0.485 606 R N 1.109 121.667 120.500 0.096 0.000 2.254 606 R HA 0.308 4.642 4.340 -0.010 0.000 0.318 606 R C -0.118 176.249 176.300 0.111 0.000 1.031 606 R CA -0.500 55.679 56.100 0.132 0.000 0.905 606 R CB 0.687 31.051 30.300 0.107 0.000 1.050 606 R HN 0.732 nan 8.270 nan 0.000 0.456 607 K N 3.759 124.258 120.400 0.166 0.000 2.489 607 K HA -0.066 4.248 4.320 -0.010 0.000 0.278 607 K C -0.273 176.385 176.600 0.096 0.000 1.000 607 K CA 0.126 56.515 56.287 0.170 0.000 1.012 607 K CB 0.412 33.005 32.500 0.155 0.000 0.903 607 K HN 0.679 nan 8.250 nan 0.000 0.485 608 N N 0.000 118.753 118.700 0.089 0.000 1.763 608 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 608 N CA 0.000 53.081 53.050 0.051 0.000 0.885 608 N CB 0.000 38.506 38.487 0.031 0.000 1.341 608 N HN 0.000 nan 8.380 nan 0.000 0.667