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 1kgi_1_C DATA FIRST_RESID 407 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAV DVAVKVFKKT ADGSWEPFAS GKTAESGELH DATA SEQUENCE GLTTDEKFTE GVYRVELDTK SYWKALGISP FHEYAEVVFT ANDSGHRHYT DATA SEQUENCE IAALLSPYSY STTAVVSNPQ N 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 407 E HA 0.000 nan 4.350 nan 0.000 0.291 407 E C 0.000 176.635 176.600 0.058 0.000 1.382 407 E CA 0.000 56.411 56.400 0.019 0.000 0.976 407 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 408 S N 2.090 117.839 115.700 0.081 0.000 2.549 408 S HA 0.104 4.574 4.470 0.000 0.000 0.283 408 S C 0.773 175.511 174.600 0.230 0.000 1.320 408 S CA -0.245 58.020 58.200 0.109 0.000 1.058 408 S CB 0.394 63.638 63.200 0.073 0.000 0.882 408 S HN 0.364 nan 8.310 nan 0.000 0.498 409 K N 2.553 123.046 120.400 0.155 0.000 2.459 409 K HA 0.065 4.385 4.320 0.000 0.000 0.193 409 K C 0.685 177.258 176.600 -0.045 0.000 1.030 409 K CA 0.121 56.512 56.287 0.173 0.000 1.026 409 K CB -0.854 31.708 32.500 0.103 0.000 0.809 409 K HN 0.611 nan 8.250 nan 0.000 0.504 410 C N 2.458 121.682 119.300 -0.126 0.000 2.415 410 C HA 0.270 4.730 4.460 0.000 0.000 0.369 410 C C -1.280 173.418 174.990 -0.487 0.000 1.279 410 C CA -1.950 56.924 59.018 -0.241 0.000 1.886 410 C CB 0.672 28.343 27.740 -0.116 0.000 2.468 410 C HN 0.178 nan 8.230 nan 0.000 0.553 411 P HA -0.042 nan 4.420 nan 0.000 0.214 411 P C -0.261 177.076 177.300 0.061 0.000 1.163 411 P CA 1.044 64.011 63.100 -0.221 0.000 0.883 411 P CB 0.123 31.836 31.700 0.021 0.000 0.788 412 L N -1.311 119.838 121.223 -0.124 0.000 2.485 412 L HA 0.514 4.854 4.340 0.000 0.000 0.260 412 L C -0.875 175.917 176.870 -0.131 0.000 0.998 412 L CA -0.954 53.807 54.840 -0.133 0.000 0.883 412 L CB 0.813 42.605 42.059 -0.445 0.000 1.196 412 L HN -0.190 nan 8.230 nan 0.000 0.443 413 M N 5.175 124.719 119.600 -0.093 0.000 2.300 413 M HA 0.703 5.183 4.480 0.000 0.000 0.348 413 M C -1.580 174.646 176.300 -0.124 0.000 1.151 413 M CA -0.252 54.955 55.300 -0.156 0.000 1.046 413 M CB 1.594 34.098 32.600 -0.161 0.000 1.647 413 M HN 0.206 nan 8.290 nan 0.000 0.451 414 V N 5.110 124.935 119.914 -0.149 0.000 2.444 414 V HA 0.576 4.696 4.120 0.000 0.000 0.294 414 V C -0.780 175.241 176.094 -0.122 0.000 1.022 414 V CA -0.780 61.453 62.300 -0.112 0.000 0.850 414 V CB 1.684 33.451 31.823 -0.093 0.000 0.992 414 V HN 0.879 nan 8.190 nan 0.000 0.426 415 K N 3.772 124.114 120.400 -0.097 0.000 2.378 415 K HA 0.840 5.160 4.320 0.000 0.000 0.252 415 K C -1.744 174.808 176.600 -0.080 0.000 0.931 415 K CA -0.495 55.741 56.287 -0.086 0.000 0.794 415 K CB 2.215 34.675 32.500 -0.067 0.000 1.181 415 K HN 0.469 nan 8.250 nan 0.000 0.425 416 V N 5.212 125.070 119.914 -0.093 0.000 2.638 416 V HA 0.476 4.596 4.120 0.000 0.000 0.306 416 V C -0.553 175.474 176.094 -0.112 0.000 1.052 416 V CA -0.928 61.300 62.300 -0.120 0.000 0.885 416 V CB 1.499 33.205 31.823 -0.196 0.000 0.999 416 V HN 0.714 nan 8.190 nan 0.000 0.424 417 L N 2.743 123.918 121.223 -0.080 0.000 2.319 417 L HA 0.669 5.009 4.340 0.000 0.000 0.267 417 L C -0.745 176.106 176.870 -0.032 0.000 1.011 417 L CA -0.572 54.243 54.840 -0.042 0.000 0.818 417 L CB 2.215 44.276 42.059 0.004 0.000 1.316 417 L HN 0.603 nan 8.230 nan 0.000 0.432 418 D N 0.833 121.246 120.400 0.021 0.000 2.414 418 D HA 0.348 4.988 4.640 0.000 0.000 0.232 418 D C 0.363 176.771 176.300 0.180 0.000 1.070 418 D CA -0.347 53.723 54.000 0.117 0.000 0.839 418 D CB 2.216 43.096 40.800 0.134 0.000 1.079 418 D HN 0.599 nan 8.370 nan 0.000 0.521 419 A N 3.305 126.266 122.820 0.235 0.000 2.167 419 A HA 0.002 4.322 4.320 0.000 0.000 0.214 419 A C 1.920 179.617 177.584 0.188 0.000 1.151 419 A CA 0.566 52.714 52.037 0.184 0.000 0.735 419 A CB 0.114 19.215 19.000 0.167 0.000 0.802 419 A HN 0.483 nan 8.150 nan 0.000 0.467 420 V N -0.492 119.588 119.914 0.277 0.000 2.535 420 V HA -0.057 4.063 4.120 0.000 0.000 0.246 420 V C 2.346 178.549 176.094 0.181 0.000 1.045 420 V CA 1.408 63.849 62.300 0.234 0.000 1.058 420 V CB -0.490 31.537 31.823 0.339 0.000 0.689 420 V HN 0.426 nan 8.190 nan 0.000 0.461 421 R N -0.127 120.487 120.500 0.189 0.000 2.308 421 R HA 0.278 4.618 4.340 0.000 0.000 0.202 421 R C 1.453 177.811 176.300 0.097 0.000 0.898 421 R CA 0.656 56.834 56.100 0.131 0.000 1.046 421 R CB -0.120 30.258 30.300 0.130 0.000 1.026 421 R HN 0.515 nan 8.270 nan 0.000 0.512 422 G N 2.309 111.169 108.800 0.100 0.000 2.333 422 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 422 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 422 G C -0.103 174.833 174.900 0.060 0.000 1.059 422 G CA 0.741 45.884 45.100 0.072 0.000 1.050 422 G HN 0.504 nan 8.290 nan 0.000 0.508 423 S N -1.703 114.036 115.700 0.064 0.000 2.656 423 S HA 0.871 5.341 4.470 0.000 0.000 0.273 423 S C -3.217 171.405 174.600 0.037 0.000 1.168 423 S CA -1.396 56.833 58.200 0.049 0.000 0.817 423 S CB 2.689 65.922 63.200 0.056 0.000 1.146 423 S HN 0.089 nan 8.310 nan 0.000 0.475 424 P HA 0.409 nan 4.420 nan 0.000 0.272 424 P C -1.118 176.178 177.300 -0.007 0.000 1.223 424 P CA -0.218 62.882 63.100 -0.001 0.000 0.784 424 P CB 0.376 32.078 31.700 0.003 0.000 0.923 425 A N 2.820 125.586 122.820 -0.089 0.000 2.391 425 A HA 0.394 4.714 4.320 0.000 0.000 0.316 425 A C -0.148 177.385 177.584 -0.085 0.000 1.381 425 A CA -0.384 51.535 52.037 -0.196 0.000 0.998 425 A CB -0.499 18.120 19.000 -0.636 0.000 1.147 425 A HN 0.343 nan 8.150 nan 0.000 0.545 426 V N 2.477 122.443 119.914 0.087 0.000 2.607 426 V HA 0.241 4.361 4.120 0.000 0.000 0.289 426 V C 0.869 177.021 176.094 0.096 0.000 1.053 426 V CA 0.454 62.792 62.300 0.064 0.000 0.996 426 V CB 0.855 32.709 31.823 0.052 0.000 0.995 426 V HN 1.069 nan 8.190 nan 0.000 0.476 427 D N 1.690 122.112 120.400 0.036 0.000 2.870 427 D HA -0.155 4.485 4.640 0.000 0.000 0.228 427 D C -0.210 176.114 176.300 0.040 0.000 1.147 427 D CA 0.603 54.621 54.000 0.031 0.000 0.757 427 D CB -0.493 40.323 40.800 0.028 0.000 1.091 427 D HN 0.338 nan 8.370 nan 0.000 0.429 428 V N 0.600 120.511 119.914 -0.005 0.000 2.455 428 V HA 0.529 4.649 4.120 0.000 0.000 0.273 428 V C 1.165 177.230 176.094 -0.048 0.000 1.045 428 V CA -0.015 62.256 62.300 -0.048 0.000 0.976 428 V CB 1.065 32.769 31.823 -0.197 0.000 0.993 428 V HN 0.402 nan 8.190 nan 0.000 0.475 429 A N 5.893 128.696 122.820 -0.028 0.000 2.454 429 A HA 0.560 4.880 4.320 0.000 0.000 0.260 429 A C -0.273 177.280 177.584 -0.053 0.000 1.106 429 A CA -0.136 51.880 52.037 -0.035 0.000 0.780 429 A CB 0.252 19.240 19.000 -0.019 0.000 1.044 429 A HN 0.697 nan 8.150 nan 0.000 0.498 430 V N 4.412 124.287 119.914 -0.065 0.000 2.540 430 V HA 0.442 4.562 4.120 0.000 0.000 0.302 430 V C -0.330 175.705 176.094 -0.099 0.000 1.035 430 V CA -0.821 61.433 62.300 -0.075 0.000 0.873 430 V CB 1.804 33.581 31.823 -0.078 0.000 0.992 430 V HN 0.847 nan 8.190 nan 0.000 0.428 431 K N 3.553 123.888 120.400 -0.108 0.000 2.376 431 K HA 0.688 5.008 4.320 0.000 0.000 0.257 431 K C -1.228 175.224 176.600 -0.246 0.000 0.939 431 K CA -0.554 55.597 56.287 -0.226 0.000 0.809 431 K CB 2.518 34.899 32.500 -0.199 0.000 1.121 431 K HN 0.432 nan 8.250 nan 0.000 0.425 432 V N 4.270 123.990 119.914 -0.324 0.000 2.459 432 V HA 0.554 4.674 4.120 0.000 0.000 0.295 432 V C -0.609 175.330 176.094 -0.259 0.000 1.029 432 V CA -0.781 61.453 62.300 -0.111 0.000 0.874 432 V CB 0.884 32.789 31.823 0.137 0.000 0.985 432 V HN 0.528 nan 8.190 nan 0.000 0.438 433 F N 2.432 122.431 119.950 0.082 0.000 2.579 433 F HA 0.659 5.186 4.527 0.000 0.000 0.324 433 F C 0.052 175.929 175.800 0.128 0.000 1.058 433 F CA -0.835 57.237 58.000 0.120 0.000 0.944 433 F CB 2.075 41.058 39.000 -0.028 0.000 1.245 433 F HN 0.286 nan 8.300 nan 0.000 0.477 434 K N 2.348 122.941 120.400 0.322 0.000 2.376 434 K HA 0.312 4.632 4.320 0.000 0.000 0.257 434 K C -0.986 175.602 176.600 -0.019 0.000 0.939 434 K CA -0.802 55.392 56.287 -0.155 0.000 0.809 434 K CB 1.584 33.834 32.500 -0.417 0.000 1.121 434 K HN 0.672 nan 8.250 nan 0.000 0.425 435 K N 2.960 123.179 120.400 -0.302 0.000 2.368 435 K HA 0.061 4.381 4.320 0.000 0.000 0.282 435 K C -0.121 176.248 176.600 -0.385 0.000 1.035 435 K CA -0.070 55.833 56.287 -0.640 0.000 0.973 435 K CB 0.645 32.539 32.500 -1.010 0.000 0.957 435 K HN 0.771 nan 8.250 nan 0.000 0.474 436 T N 0.763 115.136 114.554 -0.302 0.000 2.849 436 T HA 0.333 4.683 4.350 0.000 0.000 0.276 436 T C 1.426 176.010 174.700 -0.193 0.000 0.971 436 T CA -0.280 61.707 62.100 -0.190 0.000 0.949 436 T CB 1.363 70.161 68.868 -0.117 0.000 1.093 436 T HN 0.556 nan 8.240 nan 0.000 0.545 437 A N 1.077 123.818 122.820 -0.131 0.000 1.917 437 A HA -0.134 4.186 4.320 0.000 0.000 0.219 437 A C 1.803 179.315 177.584 -0.120 0.000 1.182 437 A CA 2.121 54.090 52.037 -0.114 0.000 0.633 437 A CB -1.394 17.560 19.000 -0.076 0.000 0.819 437 A HN 1.001 nan 8.150 nan 0.000 0.448 438 D N -2.380 117.951 120.400 -0.114 0.000 2.363 438 D HA 0.301 4.941 4.640 0.000 0.000 0.226 438 D C 1.118 177.330 176.300 -0.147 0.000 1.020 438 D CA 0.966 54.901 54.000 -0.108 0.000 0.892 438 D CB -0.533 40.219 40.800 -0.081 0.000 0.900 438 D HN 0.868 nan 8.370 nan 0.000 0.531 439 G N -0.232 108.441 108.800 -0.212 0.000 2.141 439 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 439 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 439 G C 0.274 174.940 174.900 -0.390 0.000 0.982 439 G CA 0.302 45.222 45.100 -0.301 0.000 0.662 439 G HN 0.859 nan 8.290 nan 0.000 0.527 440 S N -0.914 114.597 115.700 -0.315 0.000 2.617 440 S HA 0.708 5.178 4.470 0.000 0.000 0.283 440 S C -0.171 174.247 174.600 -0.303 0.000 1.189 440 S CA -0.815 57.222 58.200 -0.270 0.000 1.036 440 S CB 1.389 64.525 63.200 -0.108 0.000 1.014 440 S HN 0.442 nan 8.310 nan 0.000 0.522 441 W N 1.421 122.670 121.300 -0.085 0.000 2.322 441 W HA 0.437 5.097 4.660 -0.000 0.000 0.307 441 W C 0.528 177.064 176.519 0.030 0.000 1.220 441 W CA -0.447 56.852 57.345 -0.076 0.000 1.210 441 W CB 0.796 30.118 29.460 -0.230 0.000 1.223 441 W HN 0.825 nan 8.180 nan 0.000 0.511 442 E N 3.430 123.870 120.200 0.399 0.000 2.238 442 E HA 0.522 4.872 4.350 0.000 0.000 0.267 442 E C -2.724 174.147 176.600 0.452 0.000 0.887 442 E CA -2.799 53.807 56.400 0.343 0.000 0.769 442 E CB 1.940 31.752 29.700 0.186 0.000 1.187 442 E HN 0.015 nan 8.360 nan 0.000 0.416 443 P HA -0.047 nan 4.420 nan 0.000 0.262 443 P C -1.153 176.212 177.300 0.109 0.000 1.182 443 P CA 0.182 63.323 63.100 0.068 0.000 0.761 443 P CB 0.182 31.892 31.700 0.016 0.000 0.795 444 F N 3.799 123.667 119.950 -0.136 0.000 2.537 444 F HA 0.587 5.114 4.527 -0.000 0.000 0.275 444 F C 0.139 175.894 175.800 -0.074 0.000 0.947 444 F CA 0.591 58.575 58.000 -0.027 0.000 1.238 444 F CB 0.204 39.258 39.000 0.090 0.000 1.071 444 F HN 0.354 nan 8.300 nan 0.000 0.749 445 A N -0.440 122.239 122.820 -0.235 0.000 2.612 445 A HA 0.660 4.980 4.320 0.000 0.000 0.293 445 A C -1.260 176.192 177.584 -0.221 0.000 1.075 445 A CA -0.037 51.814 52.037 -0.309 0.000 0.680 445 A CB 1.032 19.811 19.000 -0.369 0.000 1.279 445 A HN 0.173 nan 8.150 nan 0.000 0.411 446 S N -1.058 114.528 115.700 -0.191 0.000 2.550 446 S HA 0.901 5.371 4.470 0.000 0.000 0.270 446 S C -0.327 174.202 174.600 -0.118 0.000 1.145 446 S CA 0.452 58.557 58.200 -0.159 0.000 0.852 446 S CB 1.681 64.786 63.200 -0.158 0.000 1.119 446 S HN 2.622 nan 8.310 nan 0.000 0.465 447 G N 2.103 110.845 108.800 -0.096 0.000 2.340 447 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 447 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 447 G C -2.375 172.489 174.900 -0.060 0.000 1.291 447 G CA -0.748 44.309 45.100 -0.072 0.000 0.841 447 G HN 0.710 nan 8.290 nan 0.000 0.500 448 K N 0.123 120.496 120.400 -0.046 0.000 2.426 448 K HA 0.625 4.945 4.320 0.000 0.000 0.251 448 K C -0.096 176.484 176.600 -0.033 0.000 0.941 448 K CA -0.744 55.520 56.287 -0.039 0.000 0.808 448 K CB 2.214 34.699 32.500 -0.026 0.000 1.265 448 K HN 0.818 nan 8.250 nan 0.000 0.432 449 T N -0.584 113.946 114.554 -0.040 0.000 2.930 449 T HA 0.384 4.734 4.350 0.000 0.000 0.306 449 T C 0.501 175.196 174.700 -0.009 0.000 1.045 449 T CA -0.742 61.337 62.100 -0.035 0.000 1.134 449 T CB 1.034 69.864 68.868 -0.063 0.000 0.961 449 T HN 0.591 nan 8.240 nan 0.000 0.545 450 A N 2.188 125.015 122.820 0.012 0.000 2.257 450 A HA 0.429 4.749 4.320 0.000 0.000 0.290 450 A C 1.623 179.216 177.584 0.014 0.000 1.201 450 A CA -0.659 51.389 52.037 0.019 0.000 0.863 450 A CB -0.015 19.008 19.000 0.038 0.000 1.256 450 A HN 0.894 nan 8.150 nan 0.000 0.506 451 E N 0.185 120.392 120.200 0.013 0.000 2.209 451 E HA -0.159 4.191 4.350 0.000 0.000 0.196 451 E C 2.191 178.800 176.600 0.015 0.000 0.993 451 E CA 1.724 58.132 56.400 0.012 0.000 0.819 451 E CB -0.386 29.318 29.700 0.008 0.000 0.745 451 E HN 0.718 nan 8.360 nan 0.000 0.477 452 S N -1.099 114.614 115.700 0.022 0.000 2.522 452 S HA 0.106 4.576 4.470 0.000 0.000 0.227 452 S C 1.664 176.274 174.600 0.016 0.000 0.986 452 S CA 0.825 59.042 58.200 0.027 0.000 0.929 452 S CB 0.210 63.441 63.200 0.051 0.000 0.769 452 S HN 0.315 nan 8.310 nan 0.000 0.529 453 G N 0.534 109.337 108.800 0.004 0.000 2.176 453 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 453 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 453 G C -0.256 174.620 174.900 -0.039 0.000 0.979 453 G CA 0.193 45.276 45.100 -0.028 0.000 0.641 453 G HN 0.621 nan 8.290 nan 0.000 0.530 454 E N -0.578 119.618 120.200 -0.007 0.000 2.222 454 E HA 0.661 5.011 4.350 0.000 0.000 0.272 454 E C -0.707 175.867 176.600 -0.043 0.000 0.982 454 E CA -1.003 55.366 56.400 -0.052 0.000 0.842 454 E CB 2.148 31.836 29.700 -0.019 0.000 1.144 454 E HN 0.210 nan 8.360 nan 0.000 0.397 455 L N 2.809 123.940 121.223 -0.152 0.000 2.318 455 L HA 0.335 4.675 4.340 0.000 0.000 0.277 455 L C -1.499 175.249 176.870 -0.204 0.000 1.008 455 L CA -0.398 54.380 54.840 -0.104 0.000 0.846 455 L CB 0.353 42.354 42.059 -0.097 0.000 1.220 455 L HN 0.502 nan 8.230 nan 0.000 0.423 456 H N 3.181 122.217 119.070 -0.056 0.000 2.479 456 H HA 0.707 5.263 4.556 0.000 0.000 0.335 456 H C 0.953 176.240 175.328 -0.069 0.000 1.142 456 H CA 0.175 56.188 56.048 -0.059 0.000 1.234 456 H CB 1.781 31.515 29.762 -0.048 0.000 1.503 456 H HN 0.803 nan 8.280 nan 0.000 0.510 457 G N 1.300 110.122 108.800 0.037 0.000 2.132 457 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 457 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 457 G C 0.933 175.784 174.900 -0.081 0.000 0.989 457 G CA 0.367 45.455 45.100 -0.021 0.000 0.676 457 G HN 0.581 nan 8.290 nan 0.000 0.522 458 L N -0.748 120.410 121.223 -0.109 0.000 2.046 458 L HA 0.196 4.536 4.340 0.000 0.000 0.208 458 L C 1.535 178.283 176.870 -0.203 0.000 1.077 458 L CA 2.082 56.831 54.840 -0.152 0.000 0.747 458 L CB -0.052 41.921 42.059 -0.144 0.000 0.896 458 L HN 0.483 nan 8.230 nan 0.000 0.432 459 T N -1.819 112.635 114.554 -0.167 0.000 2.886 459 T HA 0.291 4.641 4.350 0.000 0.000 0.330 459 T C -0.547 174.130 174.700 -0.039 0.000 1.488 459 T CA -0.500 61.520 62.100 -0.134 0.000 1.054 459 T CB 1.282 70.105 68.868 -0.076 0.000 1.348 459 T HN 0.186 nan 8.240 nan 0.000 0.489 460 T N 1.224 115.793 114.554 0.026 0.000 2.874 460 T HA 0.389 4.739 4.350 0.000 0.000 0.281 460 T C 0.852 175.664 174.700 0.187 0.000 0.994 460 T CA -0.507 61.636 62.100 0.070 0.000 1.015 460 T CB 0.759 69.659 68.868 0.055 0.000 1.028 460 T HN 0.516 nan 8.240 nan 0.000 0.523 461 D N -0.041 120.472 120.400 0.189 0.000 2.144 461 D HA -0.118 4.523 4.640 0.000 0.000 0.199 461 D C 1.816 178.238 176.300 0.202 0.000 0.984 461 D CA 1.225 55.375 54.000 0.251 0.000 0.834 461 D CB -0.101 40.761 40.800 0.104 0.000 0.955 461 D HN 0.872 nan 8.370 nan 0.000 0.465 462 E N 0.767 121.041 120.200 0.123 0.000 2.077 462 E HA -0.197 4.153 4.350 0.000 0.000 0.193 462 E C 1.936 178.672 176.600 0.226 0.000 0.989 462 E CA 0.975 57.449 56.400 0.124 0.000 0.800 462 E CB 0.119 29.865 29.700 0.077 0.000 0.746 462 E HN 0.080 nan 8.360 nan 0.000 0.452 463 K N -0.501 120.055 120.400 0.260 0.000 2.228 463 K HA -0.075 4.245 4.320 0.000 0.000 0.202 463 K C 0.441 177.407 176.600 0.610 0.000 1.051 463 K CA 0.070 56.557 56.287 0.334 0.000 0.960 463 K CB 0.036 32.651 32.500 0.191 0.000 0.743 463 K HN 0.045 nan 8.250 nan 0.000 0.458 464 F N 3.676 123.866 119.950 0.399 0.000 2.659 464 F HA 0.069 4.596 4.527 -0.000 0.000 0.360 464 F C -0.095 175.868 175.800 0.272 0.000 1.218 464 F CA -0.615 57.583 58.000 0.330 0.000 1.317 464 F CB -1.169 37.973 39.000 0.236 0.000 1.697 464 F HN -0.065 nan 8.300 nan 0.000 0.637 465 T N -0.245 114.545 114.554 0.395 0.000 2.813 465 T HA 0.094 4.444 4.350 0.000 0.000 0.297 465 T C 0.285 174.997 174.700 0.020 0.000 1.036 465 T CA -0.878 61.329 62.100 0.177 0.000 1.044 465 T CB 0.956 69.931 68.868 0.178 0.000 0.993 465 T HN 0.568 nan 8.240 nan 0.000 0.535 466 E N 0.181 120.332 120.200 -0.082 0.000 2.452 466 E HA 0.410 4.760 4.350 0.000 0.000 0.261 466 E C 0.428 176.994 176.600 -0.056 0.000 0.987 466 E CA 0.342 56.672 56.400 -0.116 0.000 0.926 466 E CB -0.460 29.174 29.700 -0.110 0.000 0.934 466 E HN 1.066 nan 8.360 nan 0.000 0.452 467 G N 1.443 110.212 108.800 -0.052 0.000 2.359 467 G HA2 0.099 4.059 3.960 0.000 0.000 0.293 467 G HA3 0.099 4.059 3.960 0.000 0.000 0.293 467 G C -1.360 173.450 174.900 -0.149 0.000 1.300 467 G CA -0.468 44.549 45.100 -0.139 0.000 0.888 467 G HN 0.491 nan 8.290 nan 0.000 0.541 468 V N 0.627 120.378 119.914 -0.271 0.000 2.465 468 V HA 0.616 4.736 4.120 0.000 0.000 0.279 468 V C -0.638 175.272 176.094 -0.306 0.000 1.045 468 V CA -0.229 61.952 62.300 -0.198 0.000 0.938 468 V CB 0.663 32.403 31.823 -0.138 0.000 0.986 468 V HN 0.580 nan 8.190 nan 0.000 0.467 469 Y N 3.323 123.432 120.300 -0.318 0.000 2.485 469 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 469 Y C 0.267 176.002 175.900 -0.274 0.000 0.998 469 Y CA -0.831 57.080 58.100 -0.314 0.000 1.059 469 Y CB 2.010 40.065 38.460 -0.676 0.000 1.234 469 Y HN 0.503 nan 8.280 nan 0.000 0.461 470 R N 1.755 122.213 120.500 -0.070 0.000 2.476 470 R HA 0.706 5.046 4.340 0.000 0.000 0.305 470 R C -2.272 174.035 176.300 0.011 0.000 0.965 470 R CA -0.560 55.407 56.100 -0.222 0.000 0.867 470 R CB 1.192 30.933 30.300 -0.932 0.000 1.176 470 R HN 0.567 nan 8.270 nan 0.000 0.447 471 V N 4.353 124.320 119.914 0.088 0.000 2.347 471 V HA 0.279 4.399 4.120 0.000 0.000 0.280 471 V C -0.244 175.866 176.094 0.026 0.000 1.021 471 V CA -0.524 61.833 62.300 0.095 0.000 0.847 471 V CB 1.374 33.294 31.823 0.161 0.000 0.990 471 V HN 0.763 nan 8.190 nan 0.000 0.444 472 E N 5.459 125.661 120.200 0.004 0.000 2.133 472 E HA 0.523 4.873 4.350 0.000 0.000 0.274 472 E C -1.380 175.190 176.600 -0.050 0.000 0.930 472 E CA -0.632 55.741 56.400 -0.046 0.000 0.770 472 E CB 1.288 30.941 29.700 -0.079 0.000 1.104 472 E HN 0.617 nan 8.360 nan 0.000 0.403 473 L N 4.047 125.236 121.223 -0.057 0.000 2.272 473 L HA 0.265 4.605 4.340 0.000 0.000 0.289 473 L C 0.048 176.903 176.870 -0.025 0.000 1.032 473 L CA -0.839 53.957 54.840 -0.072 0.000 0.810 473 L CB 1.215 43.197 42.059 -0.130 0.000 1.205 473 L HN 0.536 nan 8.230 nan 0.000 0.422 474 D N 2.005 122.397 120.400 -0.012 0.000 2.545 474 D HA -0.004 4.636 4.640 0.000 0.000 0.227 474 D C 1.440 177.768 176.300 0.047 0.000 1.150 474 D CA -0.093 53.934 54.000 0.044 0.000 1.046 474 D CB 0.663 41.483 40.800 0.033 0.000 1.098 474 D HN 0.661 nan 8.370 nan 0.000 0.502 475 T N -0.289 114.301 114.554 0.059 0.000 2.951 475 T HA -0.125 4.225 4.350 0.000 0.000 0.268 475 T C 1.790 176.628 174.700 0.231 0.000 1.073 475 T CA 0.681 62.831 62.100 0.083 0.000 1.134 475 T CB 0.055 68.992 68.868 0.116 0.000 0.884 475 T HN 0.238 nan 8.240 nan 0.000 0.479 476 K N 1.121 121.651 120.400 0.216 0.000 2.002 476 K HA -0.085 4.236 4.320 0.000 0.000 0.209 476 K C 2.601 179.309 176.600 0.180 0.000 1.048 476 K CA 1.604 58.022 56.287 0.217 0.000 0.930 476 K CB -0.357 32.225 32.500 0.138 0.000 0.714 476 K HN 0.336 nan 8.250 nan 0.000 0.438 477 S N 0.011 115.784 115.700 0.122 0.000 2.399 477 S HA -0.177 4.293 4.470 0.000 0.000 0.231 477 S C 1.574 176.205 174.600 0.051 0.000 1.022 477 S CA 1.239 59.486 58.200 0.077 0.000 0.983 477 S CB -0.439 62.794 63.200 0.055 0.000 0.803 477 S HN 0.408 nan 8.310 nan 0.000 0.480 478 Y N 0.736 120.983 120.300 -0.088 0.000 2.145 478 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 478 Y C 1.848 177.611 175.900 -0.229 0.000 1.145 478 Y CA 1.429 59.387 58.100 -0.237 0.000 1.148 478 Y CB -0.455 37.747 38.460 -0.430 0.000 0.981 478 Y HN 0.279 nan 8.280 nan 0.000 0.507 479 W N 0.605 121.959 121.300 0.089 0.000 2.418 479 W HA -0.050 4.610 4.660 0.000 0.000 0.292 479 W C 2.353 178.852 176.519 -0.035 0.000 1.213 479 W CA 0.968 58.322 57.345 0.015 0.000 1.283 479 W CB -0.160 29.370 29.460 0.116 0.000 1.119 479 W HN -0.148 nan 8.180 nan 0.000 0.542 480 K N 0.252 120.771 120.400 0.197 0.000 2.147 480 K HA -0.113 4.207 4.320 0.000 0.000 0.205 480 K C 2.154 178.778 176.600 0.039 0.000 1.049 480 K CA 1.295 57.647 56.287 0.109 0.000 0.936 480 K CB -0.444 32.107 32.500 0.085 0.000 0.722 480 K HN 0.111 nan 8.250 nan 0.000 0.446 481 A N 0.915 123.722 122.820 -0.022 0.000 2.067 481 A HA -0.057 4.263 4.320 0.000 0.000 0.219 481 A C 1.802 179.344 177.584 -0.071 0.000 1.158 481 A CA 1.014 53.013 52.037 -0.064 0.000 0.661 481 A CB -0.286 18.643 19.000 -0.119 0.000 0.801 481 A HN 0.176 nan 8.150 nan 0.000 0.452 482 L N -1.640 119.545 121.223 -0.062 0.000 2.607 482 L HA 0.258 4.598 4.340 0.000 0.000 0.228 482 L C 1.521 178.416 176.870 0.041 0.000 1.123 482 L CA 0.522 55.347 54.840 -0.025 0.000 0.890 482 L CB 0.094 42.144 42.059 -0.014 0.000 1.103 482 L HN 0.528 nan 8.230 nan 0.000 0.468 483 G N 0.539 109.370 108.800 0.051 0.000 2.131 483 G HA2 -0.205 3.755 3.960 0.000 0.000 0.223 483 G HA3 -0.205 3.755 3.960 0.000 0.000 0.223 483 G C 0.020 174.969 174.900 0.082 0.000 0.990 483 G CA -0.442 44.692 45.100 0.057 0.000 0.671 483 G HN 0.115 nan 8.290 nan 0.000 0.521 484 I N 1.125 121.772 120.570 0.128 0.000 2.404 484 I HA 0.529 4.699 4.170 0.000 0.000 0.293 484 I C 0.463 176.657 176.117 0.129 0.000 0.992 484 I CA -0.793 60.588 61.300 0.135 0.000 1.149 484 I CB 1.659 39.770 38.000 0.185 0.000 1.315 484 I HN 0.095 nan 8.210 nan 0.000 0.446 485 S N 8.613 124.363 115.700 0.084 0.000 2.415 485 S HA 0.439 4.909 4.470 0.000 0.000 0.313 485 S C -2.009 172.592 174.600 0.002 0.000 1.067 485 S CA -1.094 57.141 58.200 0.059 0.000 1.099 485 S CB 0.078 63.310 63.200 0.054 0.000 0.991 485 S HN 0.421 nan 8.310 nan 0.000 0.491 486 P HA 0.180 nan 4.420 nan 0.000 0.276 486 P C 0.483 177.570 177.300 -0.354 0.000 1.261 486 P CA -0.602 62.373 63.100 -0.209 0.000 0.800 486 P CB 0.570 32.281 31.700 0.019 0.000 1.066 487 F N 0.601 120.061 119.950 -0.816 0.000 2.149 487 F HA 0.010 4.537 4.527 -0.000 0.000 0.294 487 F C 1.082 176.570 175.800 -0.520 0.000 1.095 487 F CA 0.935 58.417 58.000 -0.863 0.000 1.276 487 F CB -0.709 37.550 39.000 -1.234 0.000 1.023 487 F HN 0.306 nan 8.300 nan 0.000 0.480 488 H N 0.452 119.453 119.070 -0.115 0.000 2.562 488 H HA 0.133 4.689 4.556 0.000 0.000 0.352 488 H C 1.213 176.435 175.328 -0.178 0.000 1.125 488 H CA -0.040 55.931 56.048 -0.129 0.000 1.379 488 H CB 0.605 30.437 29.762 0.118 0.000 1.464 488 H HN 0.070 nan 8.280 nan 0.000 0.563 489 E N 1.402 121.480 120.200 -0.203 0.000 2.216 489 E HA -0.047 4.303 4.350 0.000 0.000 0.192 489 E C -0.472 176.070 176.600 -0.096 0.000 0.988 489 E CA 0.897 57.152 56.400 -0.242 0.000 0.834 489 E CB 0.242 29.666 29.700 -0.460 0.000 0.772 489 E HN 0.654 nan 8.360 nan 0.000 0.479 490 Y N -3.218 117.118 120.300 0.059 0.000 2.932 490 Y HA 0.566 5.116 4.550 0.000 0.000 0.384 490 Y C -1.553 174.281 175.900 -0.111 0.000 1.193 490 Y CA -1.699 56.393 58.100 -0.014 0.000 1.161 490 Y CB 0.466 38.910 38.460 -0.026 0.000 1.500 490 Y HN -0.168 nan 8.280 nan 0.000 0.463 491 A N 0.947 123.775 122.820 0.014 0.000 2.330 491 A HA 0.667 4.987 4.320 0.000 0.000 0.313 491 A C -1.155 176.389 177.584 -0.067 0.000 1.124 491 A CA -0.522 51.299 52.037 -0.360 0.000 0.774 491 A CB 1.424 19.851 19.000 -0.954 0.000 1.198 491 A HN 0.739 nan 8.150 nan 0.000 0.465 492 E N 2.296 122.528 120.200 0.054 0.000 2.222 492 E HA 0.600 4.950 4.350 0.000 0.000 0.267 492 E C -1.774 174.887 176.600 0.101 0.000 0.884 492 E CA -0.524 55.918 56.400 0.070 0.000 0.764 492 E CB 1.902 31.660 29.700 0.098 0.000 1.169 492 E HN 0.371 nan 8.360 nan 0.000 0.413 493 V N 4.712 124.687 119.914 0.102 0.000 2.407 493 V HA 0.326 4.446 4.120 0.000 0.000 0.291 493 V C -0.491 175.762 176.094 0.265 0.000 1.018 493 V CA -0.750 61.657 62.300 0.178 0.000 0.842 493 V CB 1.520 33.435 31.823 0.153 0.000 0.996 493 V HN 0.495 nan 8.190 nan 0.000 0.426 494 V N 6.593 126.667 119.914 0.267 0.000 2.495 494 V HA 0.754 4.874 4.120 0.000 0.000 0.298 494 V C -0.510 175.808 176.094 0.373 0.000 1.031 494 V CA -0.534 61.915 62.300 0.247 0.000 0.871 494 V CB 1.306 33.227 31.823 0.163 0.000 0.988 494 V HN 0.829 nan 8.190 nan 0.000 0.432 495 F N 0.884 120.913 119.950 0.133 0.000 2.693 495 F HA 0.741 5.268 4.527 -0.000 0.000 0.309 495 F C -0.500 175.364 175.800 0.106 0.000 1.129 495 F CA -0.928 57.133 58.000 0.101 0.000 0.948 495 F CB 1.263 40.301 39.000 0.063 0.000 1.315 495 F HN 0.247 nan 8.300 nan 0.000 0.447 496 T N 1.902 116.543 114.554 0.145 0.000 2.845 496 T HA 0.767 5.117 4.350 0.000 0.000 0.288 496 T C -0.370 174.377 174.700 0.079 0.000 0.980 496 T CA 0.006 62.129 62.100 0.037 0.000 1.071 496 T CB 1.135 70.034 68.868 0.053 0.000 0.941 496 T HN 0.960 nan 8.240 nan 0.000 0.487 497 A N 3.097 125.875 122.820 -0.071 0.000 2.435 497 A HA 0.689 5.009 4.320 0.000 0.000 0.304 497 A C 0.256 177.702 177.584 -0.231 0.000 1.064 497 A CA -0.904 50.993 52.037 -0.233 0.000 0.727 497 A CB 0.650 19.190 19.000 -0.767 0.000 1.284 497 A HN 0.763 nan 8.150 nan 0.000 0.415 498 N N 0.825 119.462 118.700 -0.105 0.000 2.725 498 N HA -0.174 4.566 4.740 0.000 0.000 0.249 498 N C 0.289 175.700 175.510 -0.165 0.000 1.103 498 N CA 1.440 54.359 53.050 -0.219 0.000 0.707 498 N CB -0.685 37.448 38.487 -0.591 0.000 1.043 498 N HN 0.900 nan 8.380 nan 0.000 0.553 499 D N -1.151 119.211 120.400 -0.064 0.000 2.348 499 D HA -0.007 4.633 4.640 0.000 0.000 0.211 499 D C 0.537 176.820 176.300 -0.029 0.000 0.998 499 D CA 0.742 54.715 54.000 -0.046 0.000 0.873 499 D CB -0.164 40.625 40.800 -0.018 0.000 0.925 499 D HN 0.304 nan 8.370 nan 0.000 0.524 500 S N -0.552 115.136 115.700 -0.019 0.000 2.474 500 S HA 0.575 5.045 4.470 0.000 0.000 0.224 500 S C 0.511 175.104 174.600 -0.012 0.000 1.209 500 S CA -0.224 57.970 58.200 -0.009 0.000 1.212 500 S CB 0.370 63.572 63.200 0.004 0.000 1.137 500 S HN 0.593 nan 8.310 nan 0.000 0.446 501 G N 1.488 110.272 108.800 -0.025 0.000 2.712 501 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 501 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 501 G C -0.798 174.089 174.900 -0.022 0.000 1.321 501 G CA -1.036 44.064 45.100 0.000 0.000 0.813 501 G HN 0.604 nan 8.290 nan 0.000 0.599 502 H N 1.634 120.704 119.070 0.000 0.000 2.848 502 H HA 0.342 4.898 4.556 0.000 0.000 0.341 502 H C 0.962 176.282 175.328 -0.014 0.000 1.060 502 H CA 0.411 56.468 56.048 0.015 0.000 1.444 502 H CB 0.656 30.443 29.762 0.042 0.000 1.446 502 H HN 0.437 nan 8.280 nan 0.000 0.583 503 R N 1.521 122.091 120.500 0.116 0.000 2.855 503 R HA 0.332 4.672 4.340 0.000 0.000 0.266 503 R C -0.593 175.762 176.300 0.091 0.000 1.034 503 R CA -0.827 55.224 56.100 -0.082 0.000 0.944 503 R CB 1.483 31.557 30.300 -0.377 0.000 1.219 503 R HN 0.739 nan 8.270 nan 0.000 0.474 504 H N 0.416 119.362 119.070 -0.208 0.000 2.466 504 H HA 0.400 4.956 4.556 0.000 0.000 0.338 504 H C -0.819 174.363 175.328 -0.244 0.000 1.091 504 H CA -0.482 55.542 56.048 -0.040 0.000 1.207 504 H CB 1.443 31.212 29.762 0.012 0.000 1.466 504 H HN 0.316 nan 8.280 nan 0.000 0.493 505 Y N 1.048 121.476 120.300 0.213 0.000 2.429 505 Y HA 0.281 4.831 4.550 0.000 0.000 0.342 505 Y C 0.174 176.065 175.900 -0.015 0.000 1.004 505 Y CA -0.728 57.419 58.100 0.078 0.000 1.075 505 Y CB 2.189 40.709 38.460 0.100 0.000 1.214 505 Y HN 0.485 nan 8.280 nan 0.000 0.455 506 T N 4.822 119.420 114.554 0.073 0.000 2.864 506 T HA 0.517 4.867 4.350 0.000 0.000 0.299 506 T C -0.522 174.153 174.700 -0.043 0.000 1.011 506 T CA -0.475 61.622 62.100 -0.005 0.000 0.975 506 T CB 0.142 68.999 68.868 -0.019 0.000 0.962 506 T HN 0.384 nan 8.240 nan 0.000 0.448 507 I N 3.274 123.801 120.570 -0.072 0.000 2.312 507 I HA 0.584 4.754 4.170 0.000 0.000 0.290 507 I C 0.418 176.497 176.117 -0.063 0.000 1.008 507 I CA -0.641 60.603 61.300 -0.094 0.000 1.226 507 I CB 1.027 38.959 38.000 -0.113 0.000 1.371 507 I HN 0.602 nan 8.210 nan 0.000 0.468 508 A N 5.616 128.410 122.820 -0.045 0.000 2.317 508 A HA 0.922 5.242 4.320 0.000 0.000 0.327 508 A C -0.485 177.091 177.584 -0.013 0.000 1.178 508 A CA -0.469 51.549 52.037 -0.032 0.000 0.817 508 A CB 1.266 20.253 19.000 -0.021 0.000 1.189 508 A HN 0.763 nan 8.150 nan 0.000 0.489 509 A N 1.597 124.406 122.820 -0.019 0.000 2.393 509 A HA 0.682 5.002 4.320 0.000 0.000 0.306 509 A C -1.359 176.232 177.584 0.013 0.000 1.050 509 A CA -0.428 51.613 52.037 0.007 0.000 0.724 509 A CB 1.208 20.189 19.000 -0.032 0.000 1.248 509 A HN 1.437 nan 8.150 nan 0.000 0.424 510 L N 3.109 124.374 121.223 0.069 0.000 2.305 510 L HA 0.676 5.016 4.340 0.000 0.000 0.284 510 L C -1.138 175.828 176.870 0.161 0.000 1.013 510 L CA -0.249 54.643 54.840 0.087 0.000 0.819 510 L CB 0.917 43.028 42.059 0.086 0.000 1.227 510 L HN 0.622 nan 8.230 nan 0.000 0.417 511 L N 3.993 125.324 121.223 0.179 0.000 2.325 511 L HA 0.717 5.057 4.340 0.000 0.000 0.278 511 L C 0.039 177.246 176.870 0.560 0.000 1.023 511 L CA -0.425 54.631 54.840 0.360 0.000 0.811 511 L CB 1.735 43.965 42.059 0.285 0.000 1.249 511 L HN 0.583 nan 8.230 nan 0.000 0.431 512 S N 1.321 117.328 115.700 0.512 0.000 2.569 512 S HA 0.420 4.890 4.470 0.000 0.000 0.280 512 S C -2.066 172.434 174.600 -0.167 0.000 1.111 512 S CA -0.886 57.433 58.200 0.199 0.000 0.887 512 S CB 2.474 65.748 63.200 0.123 0.000 1.095 512 S HN 0.345 nan 8.310 nan 0.000 0.476 513 P HA -0.090 nan 4.420 nan 0.000 0.216 513 P C 0.031 177.175 177.300 -0.260 0.000 1.150 513 P CA 1.497 64.074 63.100 -0.871 0.000 0.843 513 P CB 0.072 31.430 31.700 -0.569 0.000 0.787 514 Y N -2.112 118.117 120.300 -0.119 0.000 2.660 514 Y HA 0.474 5.024 4.550 0.000 0.000 0.254 514 Y C 0.641 176.593 175.900 0.086 0.000 1.176 514 Y CA -0.116 57.962 58.100 -0.036 0.000 1.195 514 Y CB 0.569 38.925 38.460 -0.173 0.000 1.190 514 Y HN -0.176 nan 8.280 nan 0.000 0.535 515 S N 0.140 116.022 115.700 0.303 0.000 2.552 515 S HA 0.645 5.115 4.470 0.000 0.000 0.272 515 S C -1.977 172.784 174.600 0.269 0.000 1.150 515 S CA -0.513 57.829 58.200 0.237 0.000 0.849 515 S CB 0.822 64.082 63.200 0.101 0.000 1.113 515 S HN 0.190 nan 8.310 nan 0.000 0.458 516 Y N 0.204 120.540 120.300 0.061 0.000 2.552 516 Y HA 0.799 5.349 4.550 0.000 0.000 0.337 516 Y C -0.831 175.073 175.900 0.007 0.000 1.094 516 Y CA -0.752 57.364 58.100 0.027 0.000 1.028 516 Y CB 0.972 39.418 38.460 -0.024 0.000 1.321 516 Y HN 0.693 nan 8.280 nan 0.000 0.456 517 S N 1.385 117.197 115.700 0.187 0.000 2.568 517 S HA 0.856 5.326 4.470 0.000 0.000 0.293 517 S C -1.055 173.638 174.600 0.156 0.000 1.089 517 S CA -0.597 57.660 58.200 0.096 0.000 0.945 517 S CB 2.078 65.305 63.200 0.047 0.000 1.077 517 S HN 1.113 nan 8.310 nan 0.000 0.485 518 T N 0.704 115.328 114.554 0.116 0.000 2.933 518 T HA 0.692 5.042 4.350 0.000 0.000 0.305 518 T C -1.119 173.609 174.700 0.046 0.000 1.092 518 T CA -0.220 61.935 62.100 0.091 0.000 1.008 518 T CB 1.943 70.886 68.868 0.125 0.000 1.102 518 T HN 0.880 nan 8.240 nan 0.000 0.469 519 T N 1.784 116.349 114.554 0.020 0.000 2.883 519 T HA 0.833 5.183 4.350 0.000 0.000 0.296 519 T C -1.443 173.244 174.700 -0.021 0.000 1.117 519 T CA -0.279 61.824 62.100 0.004 0.000 1.006 519 T CB 1.390 70.261 68.868 0.006 0.000 1.191 519 T HN 0.984 nan 8.240 nan 0.000 0.508 520 A N 1.830 124.634 122.820 -0.026 0.000 2.386 520 A HA 0.788 5.108 4.320 0.000 0.000 0.311 520 A C -1.318 176.252 177.584 -0.024 0.000 1.068 520 A CA -0.551 51.458 52.037 -0.046 0.000 0.743 520 A CB 1.649 20.603 19.000 -0.078 0.000 1.258 520 A HN 0.695 nan 8.150 nan 0.000 0.429 521 V N 2.625 122.524 119.914 -0.025 0.000 2.376 521 V HA 0.425 4.545 4.120 0.000 0.000 0.287 521 V C -0.476 175.585 176.094 -0.056 0.000 1.015 521 V CA -0.512 61.771 62.300 -0.029 0.000 0.834 521 V CB 1.257 33.067 31.823 -0.022 0.000 1.001 521 V HN 0.650 nan 8.190 nan 0.000 0.428 522 V N 4.482 124.342 119.914 -0.089 0.000 2.435 522 V HA 0.767 4.887 4.120 0.000 0.000 0.290 522 V C 0.189 176.182 176.094 -0.168 0.000 1.030 522 V CA -0.222 61.950 62.300 -0.214 0.000 0.881 522 V CB 1.810 33.511 31.823 -0.203 0.000 0.983 522 V HN 1.005 nan 8.190 nan 0.000 0.445 523 S N 3.281 118.865 115.700 -0.195 0.000 2.549 523 S HA 0.543 5.013 4.470 0.000 0.000 0.280 523 S C -0.935 173.569 174.600 -0.159 0.000 1.109 523 S CA -1.036 57.090 58.200 -0.124 0.000 0.905 523 S CB 1.853 65.019 63.200 -0.058 0.000 1.081 523 S HN 0.810 nan 8.310 nan 0.000 0.477 524 N N 2.240 120.858 118.700 -0.137 0.000 2.426 524 N HA 0.363 5.103 4.740 0.000 0.000 0.257 524 N C -2.622 172.777 175.510 -0.185 0.000 1.002 524 N CA -1.254 51.703 53.050 -0.155 0.000 0.942 524 N CB 0.839 39.267 38.487 -0.099 0.000 1.112 524 N HN 0.463 nan 8.380 nan 0.000 0.499 525 P HA 0.020 nan 4.420 nan 0.000 0.272 525 P C 0.382 177.590 177.300 -0.153 0.000 1.254 525 P CA -0.122 62.782 63.100 -0.327 0.000 0.795 525 P CB 1.311 32.623 31.700 -0.647 0.000 1.022 526 Q N -0.506 119.236 119.800 -0.095 0.000 2.119 526 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 526 Q C 1.133 177.107 176.000 -0.044 0.000 0.972 526 Q CA 1.165 56.938 55.803 -0.050 0.000 0.847 526 Q CB -0.155 28.569 28.738 -0.024 0.000 0.903 526 Q HN 0.523 nan 8.270 nan 0.000 0.433 527 N N 0.000 118.671 118.700 -0.048 0.000 1.763 527 N HA 0.000 4.740 4.740 0.000 0.000 0.220 527 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 527 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 527 N HN 0.000 nan 8.380 nan 0.000 0.667