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 1zhi_1_B DATA FIRST_RESID 487 DATA SEQUENCE EEYVSPRFLV ADGFLIDLAE EKPINPKDPR LLTLLKDHQR AMIDQMNLVK DATA SEQUENCE WNDFKKYQDP IPLKAKTLFK FCKQIKKKFL RGADFKLHTL PTEANLKYEP DATA SEQUENCE ERMTVLASCV PILLDDQTVQ YLYDD 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 487 E HA 0.000 nan 4.350 nan 0.000 0.291 487 E C 0.000 176.624 176.600 0.039 0.000 1.382 487 E CA 0.000 56.418 56.400 0.030 0.000 0.976 487 E CB 0.000 29.747 29.700 0.078 0.000 0.812 488 E N 2.521 122.713 120.200 -0.013 0.000 2.241 488 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 488 E C -1.786 174.802 176.600 -0.021 0.000 0.882 488 E CA -0.489 55.931 56.400 0.034 0.000 0.769 488 E CB 0.954 30.674 29.700 0.033 0.000 1.185 488 E HN 0.324 nan 8.360 nan 0.000 0.415 489 Y N 4.679 124.982 120.300 0.005 0.000 2.636 489 Y HA 0.097 4.647 4.550 -0.000 0.000 0.341 489 Y C 1.463 177.383 175.900 0.033 0.000 1.169 489 Y CA -0.186 57.915 58.100 0.002 0.000 1.498 489 Y CB 0.663 39.111 38.460 -0.019 0.000 1.362 489 Y HN 0.550 nan 8.280 nan 0.000 0.494 490 V N -0.398 119.598 119.914 0.137 0.000 2.809 490 V HA 0.017 4.137 4.120 -0.000 0.000 0.256 490 V C 0.667 176.851 176.094 0.149 0.000 1.080 490 V CA 1.240 63.613 62.300 0.121 0.000 1.102 490 V CB -0.505 31.353 31.823 0.058 0.000 0.705 490 V HN 0.547 nan 8.190 nan 0.000 0.475 491 S N -2.050 113.761 115.700 0.184 0.000 2.688 491 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 491 S C -2.534 172.156 174.600 0.149 0.000 1.175 491 S CA -0.569 57.728 58.200 0.161 0.000 0.818 491 S CB 0.993 64.296 63.200 0.170 0.000 1.157 491 S HN 0.051 nan 8.310 nan 0.000 0.482 492 P HA 0.085 nan 4.420 nan 0.000 0.222 492 P C 1.284 178.577 177.300 -0.010 0.000 1.147 492 P CA 0.755 63.885 63.100 0.049 0.000 0.790 492 P CB 0.077 31.779 31.700 0.004 0.000 0.780 493 R N -1.506 118.912 120.500 -0.136 0.000 2.140 493 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 493 R C 0.077 176.065 176.300 -0.520 0.000 1.059 493 R CA 0.371 56.217 56.100 -0.424 0.000 1.000 493 R CB 0.034 29.877 30.300 -0.762 0.000 0.910 493 R HN 0.095 nan 8.270 nan 0.000 0.455 494 F N 1.240 121.177 119.950 -0.020 0.000 2.426 494 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 494 F C -0.351 175.353 175.800 -0.161 0.000 1.124 494 F CA -0.880 57.075 58.000 -0.076 0.000 1.008 494 F CB 1.760 40.725 39.000 -0.059 0.000 1.139 494 F HN -0.097 nan 8.300 nan 0.000 0.452 495 L N 4.984 126.163 121.223 -0.074 0.000 2.313 495 L HA 0.650 4.989 4.340 -0.000 0.000 0.283 495 L C -1.175 175.605 176.870 -0.151 0.000 1.013 495 L CA -0.846 53.779 54.840 -0.359 0.000 0.816 495 L CB 1.566 43.234 42.059 -0.651 0.000 1.236 495 L HN 0.314 nan 8.230 nan 0.000 0.419 496 V N 4.520 124.352 119.914 -0.137 0.000 2.370 496 V HA 0.788 4.908 4.120 -0.000 0.000 0.279 496 V C 0.025 176.093 176.094 -0.044 0.000 1.029 496 V CA -0.326 61.945 62.300 -0.049 0.000 0.870 496 V CB 1.160 32.966 31.823 -0.029 0.000 0.984 496 V HN 0.864 nan 8.190 nan 0.000 0.451 497 A N 3.375 126.208 122.820 0.022 0.000 2.540 497 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 497 A C -0.324 177.335 177.584 0.126 0.000 1.056 497 A CA -0.541 51.526 52.037 0.049 0.000 0.700 497 A CB 1.093 20.110 19.000 0.027 0.000 1.280 497 A HN 0.820 nan 8.150 nan 0.000 0.398 498 D N 1.342 121.810 120.400 0.114 0.000 2.772 498 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 498 D C 1.066 177.501 176.300 0.225 0.000 1.143 498 D CA 2.547 56.643 54.000 0.160 0.000 0.700 498 D CB -1.432 39.464 40.800 0.161 0.000 1.076 498 D HN 2.301 nan 8.370 nan 0.000 0.430 499 G N -0.887 107.972 108.800 0.099 0.000 2.179 499 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 499 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 499 G C 0.027 174.814 174.900 -0.189 0.000 1.010 499 G CA 0.552 45.631 45.100 -0.034 0.000 0.736 499 G HN 0.454 nan 8.290 nan 0.000 0.513 500 F N -1.451 118.541 119.950 0.070 0.000 2.546 500 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 500 F C 0.152 175.995 175.800 0.071 0.000 1.076 500 F CA -1.342 56.733 58.000 0.125 0.000 0.928 500 F CB 1.828 40.897 39.000 0.114 0.000 1.189 500 F HN 0.017 nan 8.300 nan 0.000 0.465 501 L N 4.317 125.692 121.223 0.254 0.000 2.264 501 L HA 0.555 4.894 4.340 -0.000 0.000 0.289 501 L C -0.865 176.133 176.870 0.213 0.000 1.044 501 L CA -0.149 54.770 54.840 0.131 0.000 0.807 501 L CB 0.301 42.344 42.059 -0.026 0.000 1.192 501 L HN 0.410 nan 8.230 nan 0.000 0.425 502 I N 4.620 125.291 120.570 0.169 0.000 2.362 502 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 502 I C -0.527 175.696 176.117 0.177 0.000 0.994 502 I CA -0.573 60.815 61.300 0.146 0.000 1.158 502 I CB 1.533 39.552 38.000 0.032 0.000 1.315 502 I HN 0.511 nan 8.210 nan 0.000 0.451 503 D N 7.151 127.668 120.400 0.194 0.000 2.380 503 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 503 D C 0.643 176.918 176.300 -0.043 0.000 1.154 503 D CA -0.052 54.000 54.000 0.086 0.000 0.859 503 D CB 1.164 42.081 40.800 0.194 0.000 1.045 503 D HN 0.450 nan 8.370 nan 0.000 0.495 504 L N 3.026 124.156 121.223 -0.155 0.000 2.492 504 L HA 0.076 4.416 4.340 -0.000 0.000 0.223 504 L C 2.251 179.088 176.870 -0.055 0.000 1.132 504 L CA 0.354 55.144 54.840 -0.084 0.000 0.850 504 L CB -0.059 41.936 42.059 -0.108 0.000 0.966 504 L HN 0.415 nan 8.230 nan 0.000 0.454 505 A N -0.233 122.524 122.820 -0.105 0.000 1.930 505 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 505 A C 2.124 179.702 177.584 -0.011 0.000 1.176 505 A CA 1.065 53.065 52.037 -0.061 0.000 0.632 505 A CB -0.047 18.898 19.000 -0.093 0.000 0.819 505 A HN 0.254 nan 8.150 nan 0.000 0.445 506 E N -0.143 120.058 120.200 0.002 0.000 2.452 506 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 506 E C -0.582 176.053 176.600 0.058 0.000 1.022 506 E CA 0.325 56.747 56.400 0.037 0.000 0.890 506 E CB -0.056 29.676 29.700 0.054 0.000 0.918 506 E HN 0.700 nan 8.360 nan 0.000 0.496 507 E N 0.876 121.113 120.200 0.061 0.000 2.271 507 E HA -0.242 4.107 4.350 -0.000 0.000 0.223 507 E C -0.295 176.363 176.600 0.096 0.000 1.223 507 E CA 0.714 57.168 56.400 0.090 0.000 0.704 507 E CB -1.938 27.817 29.700 0.093 0.000 1.194 507 E HN 0.301 nan 8.360 nan 0.000 0.375 508 K N -2.299 118.163 120.400 0.103 0.000 2.578 508 K HA 0.573 4.893 4.320 -0.000 0.000 0.269 508 K C -3.371 173.330 176.600 0.169 0.000 0.941 508 K CA -2.060 54.300 56.287 0.120 0.000 0.847 508 K CB 1.827 34.400 32.500 0.123 0.000 1.397 508 K HN -0.263 nan 8.250 nan 0.000 0.422 509 P HA 0.253 nan 4.420 nan 0.000 0.272 509 P C -0.801 176.774 177.300 0.459 0.000 1.223 509 P CA -0.253 63.075 63.100 0.380 0.000 0.784 509 P CB 0.473 32.451 31.700 0.463 0.000 0.923 510 I N 1.370 122.118 120.570 0.297 0.000 2.465 510 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 510 I C 0.580 176.297 176.117 -0.666 0.000 1.014 510 I CA -0.916 60.334 61.300 -0.083 0.000 1.093 510 I CB 1.681 39.653 38.000 -0.047 0.000 1.267 510 I HN 0.307 nan 8.210 nan 0.000 0.431 511 N N 7.172 124.971 118.700 -1.502 0.000 2.301 511 N HA -0.022 4.718 4.740 -0.000 0.000 0.267 511 N C -1.720 173.321 175.510 -0.782 0.000 1.304 511 N CA -0.844 51.189 53.050 -1.696 0.000 0.851 511 N CB 0.898 38.705 38.487 -1.133 0.000 1.070 511 N HN 0.330 nan 8.380 nan 0.000 0.483 512 P HA -0.138 nan 4.420 nan 0.000 0.221 512 P C -0.087 177.023 177.300 -0.318 0.000 1.145 512 P CA 1.367 64.239 63.100 -0.380 0.000 0.795 512 P CB 0.237 31.764 31.700 -0.289 0.000 0.775 513 K N -1.006 119.198 120.400 -0.327 0.000 2.387 513 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 513 K C 0.350 176.826 176.600 -0.207 0.000 1.022 513 K CA -0.235 55.916 56.287 -0.226 0.000 1.128 513 K CB -0.109 32.284 32.500 -0.177 0.000 0.853 513 K HN 0.045 nan 8.250 nan 0.000 0.523 514 D N 1.880 122.125 120.400 -0.258 0.000 2.472 514 D HA -0.019 4.621 4.640 -0.000 0.000 0.248 514 D C -1.709 174.506 176.300 -0.142 0.000 1.174 514 D CA -1.655 52.227 54.000 -0.197 0.000 0.883 514 D CB 1.281 41.948 40.800 -0.221 0.000 1.149 514 D HN -0.061 nan 8.370 nan 0.000 0.488 515 P HA -0.139 nan 4.420 nan 0.000 0.217 515 P C 1.350 178.609 177.300 -0.069 0.000 1.148 515 P CA 0.804 63.858 63.100 -0.076 0.000 0.828 515 P CB 0.163 31.832 31.700 -0.051 0.000 0.783 516 R N -0.319 120.144 120.500 -0.063 0.000 2.200 516 R HA -0.095 4.244 4.340 -0.000 0.000 0.234 516 R C 1.969 178.237 176.300 -0.054 0.000 1.127 516 R CA 0.904 56.980 56.100 -0.039 0.000 0.989 516 R CB -0.743 29.547 30.300 -0.016 0.000 0.869 516 R HN 0.248 nan 8.270 nan 0.000 0.459 517 L N 0.299 121.454 121.223 -0.112 0.000 2.291 517 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 517 L C 2.013 178.814 176.870 -0.115 0.000 1.120 517 L CA 0.650 55.393 54.840 -0.161 0.000 0.799 517 L CB -0.245 41.657 42.059 -0.262 0.000 0.925 517 L HN 0.211 nan 8.230 nan 0.000 0.446 518 L N -0.827 120.343 121.223 -0.089 0.000 2.265 518 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 518 L C 2.254 179.098 176.870 -0.043 0.000 1.117 518 L CA 1.076 55.877 54.840 -0.066 0.000 0.782 518 L CB -0.798 41.227 42.059 -0.056 0.000 0.914 518 L HN 0.255 nan 8.230 nan 0.000 0.441 519 T N -0.686 113.849 114.554 -0.031 0.000 3.031 519 T HA 0.119 4.469 4.350 -0.000 0.000 0.254 519 T C 1.859 176.563 174.700 0.006 0.000 1.060 519 T CA 0.545 62.639 62.100 -0.009 0.000 1.135 519 T CB 0.223 69.092 68.868 0.001 0.000 0.896 519 T HN 0.169 nan 8.240 nan 0.000 0.472 520 L N 0.142 121.373 121.223 0.013 0.000 2.298 520 L HA 0.357 4.697 4.340 -0.000 0.000 0.209 520 L C 0.445 177.346 176.870 0.052 0.000 1.084 520 L CA 0.295 55.179 54.840 0.073 0.000 0.816 520 L CB -0.143 42.031 42.059 0.193 0.000 0.967 520 L HN 0.113 nan 8.230 nan 0.000 0.460 521 L N 0.998 122.200 121.223 -0.035 0.000 2.350 521 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 521 L C 0.192 177.006 176.870 -0.093 0.000 1.099 521 L CA -0.545 54.247 54.840 -0.081 0.000 0.808 521 L CB 0.634 42.596 42.059 -0.163 0.000 1.149 521 L HN 0.001 nan 8.230 nan 0.000 0.442 522 K N 1.395 121.705 120.400 -0.149 0.000 2.107 522 K HA 0.108 4.428 4.320 -0.000 0.000 0.251 522 K C 0.514 176.990 176.600 -0.207 0.000 1.012 522 K CA -0.561 55.621 56.287 -0.176 0.000 0.920 522 K CB 0.825 33.172 32.500 -0.256 0.000 1.033 522 K HN 0.499 nan 8.250 nan 0.000 0.478 523 D N 1.444 121.784 120.400 -0.101 0.000 2.127 523 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 523 D C 1.708 177.969 176.300 -0.065 0.000 1.000 523 D CA 1.801 55.769 54.000 -0.053 0.000 0.839 523 D CB -0.112 40.701 40.800 0.021 0.000 0.955 523 D HN 0.663 nan 8.370 nan 0.000 0.446 524 H N 0.611 119.677 119.070 -0.007 0.000 2.456 524 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 524 H C 1.611 176.935 175.328 -0.005 0.000 1.079 524 H CA 0.965 57.010 56.048 -0.005 0.000 1.322 524 H CB -0.270 29.493 29.762 0.002 0.000 1.388 524 H HN 0.284 nan 8.280 nan 0.000 0.538 525 Q N 0.634 120.168 119.800 -0.443 0.000 2.137 525 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 525 Q C 2.556 178.466 176.000 -0.149 0.000 0.960 525 Q CA 0.625 56.282 55.803 -0.243 0.000 0.847 525 Q CB 0.153 28.721 28.738 -0.284 0.000 0.915 525 Q HN 0.368 nan 8.270 nan 0.000 0.448 526 R N 0.846 121.252 120.500 -0.158 0.000 2.073 526 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 526 R C 2.247 178.495 176.300 -0.086 0.000 1.134 526 R CA 1.282 57.306 56.100 -0.127 0.000 0.952 526 R CB -0.329 29.900 30.300 -0.117 0.000 0.850 526 R HN 0.255 nan 8.270 nan 0.000 0.433 527 A N 0.927 123.713 122.820 -0.057 0.000 1.903 527 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 527 A C 2.243 179.814 177.584 -0.023 0.000 1.191 527 A CA 2.047 54.068 52.037 -0.027 0.000 0.638 527 A CB -0.605 18.398 19.000 0.006 0.000 0.823 527 A HN 0.400 nan 8.150 nan 0.000 0.451 528 M N -1.032 118.559 119.600 -0.014 0.000 2.108 528 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 528 M C 2.078 178.360 176.300 -0.029 0.000 1.066 528 M CA 1.635 56.932 55.300 -0.005 0.000 1.107 528 M CB -0.468 32.142 32.600 0.017 0.000 1.356 528 M HN 0.431 nan 8.290 nan 0.000 0.406 529 I N -0.076 120.459 120.570 -0.058 0.000 2.439 529 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 529 I C 1.521 177.593 176.117 -0.076 0.000 1.139 529 I CA 0.898 62.151 61.300 -0.079 0.000 1.438 529 I CB -0.479 37.446 38.000 -0.124 0.000 1.085 529 I HN 0.228 nan 8.210 nan 0.000 0.427 530 D N 0.489 120.847 120.400 -0.069 0.000 2.224 530 D HA -0.161 4.478 4.640 -0.000 0.000 0.205 530 D C 1.909 178.180 176.300 -0.048 0.000 0.965 530 D CA 0.989 54.951 54.000 -0.063 0.000 0.852 530 D CB -0.191 40.574 40.800 -0.058 0.000 0.947 530 D HN 0.398 nan 8.370 nan 0.000 0.494 531 Q N -0.749 119.029 119.800 -0.037 0.000 2.403 531 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 531 Q C 1.470 177.454 176.000 -0.026 0.000 0.932 531 Q CA 0.058 55.845 55.803 -0.026 0.000 0.945 531 Q CB 0.231 28.960 28.738 -0.015 0.000 1.045 531 Q HN 0.153 nan 8.270 nan 0.000 0.511 532 M N -0.071 119.508 119.600 -0.036 0.000 2.414 532 M HA 0.108 4.588 4.480 -0.000 0.000 0.251 532 M C -0.495 175.783 176.300 -0.038 0.000 1.116 532 M CA 0.318 55.599 55.300 -0.032 0.000 1.056 532 M CB 0.889 33.468 32.600 -0.036 0.000 1.388 532 M HN 0.012 nan 8.290 nan 0.000 0.487 533 N N 2.164 120.835 118.700 -0.048 0.000 2.522 533 N HA -0.136 4.604 4.740 -0.000 0.000 0.281 533 N C -1.626 173.844 175.510 -0.066 0.000 1.267 533 N CA 0.443 53.462 53.050 -0.052 0.000 0.675 533 N CB -0.745 37.721 38.487 -0.036 0.000 0.890 533 N HN 0.309 nan 8.380 nan 0.000 0.542 534 L N 1.194 122.362 121.223 -0.090 0.000 2.313 534 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 534 L C 0.972 177.748 176.870 -0.157 0.000 1.010 534 L CA -1.131 53.634 54.840 -0.126 0.000 0.814 534 L CB 1.545 43.524 42.059 -0.132 0.000 1.304 534 L HN -0.079 nan 8.230 nan 0.000 0.441 535 V N 1.915 121.679 119.914 -0.251 0.000 2.599 535 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 535 V C 0.541 176.533 176.094 -0.171 0.000 1.034 535 V CA -0.197 61.939 62.300 -0.272 0.000 1.115 535 V CB 0.256 31.781 31.823 -0.498 0.000 0.934 535 V HN 0.585 nan 8.190 nan 0.000 0.485 536 K N 4.826 125.112 120.400 -0.190 0.000 2.316 536 K HA 0.068 4.388 4.320 -0.000 0.000 0.289 536 K C 0.213 176.660 176.600 -0.256 0.000 1.070 536 K CA -0.225 55.972 56.287 -0.149 0.000 0.928 536 K CB 0.796 33.208 32.500 -0.148 0.000 1.039 536 K HN 0.681 nan 8.250 nan 0.000 0.480 537 W N 2.095 123.162 121.300 -0.387 0.000 2.525 537 W HA -0.044 4.615 4.660 -0.000 0.000 0.259 537 W C 1.467 177.817 176.519 -0.282 0.000 1.253 537 W CA 0.443 57.580 57.345 -0.348 0.000 1.262 537 W CB -0.726 28.764 29.460 0.051 0.000 1.122 537 W HN 0.728 nan 8.180 nan 0.000 0.607 538 N N -0.029 118.651 118.700 -0.033 0.000 2.309 538 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 538 N C 0.877 176.322 175.510 -0.107 0.000 1.018 538 N CA 1.093 54.125 53.050 -0.031 0.000 0.876 538 N CB -0.118 38.350 38.487 -0.033 0.000 0.972 538 N HN -0.023 nan 8.380 nan 0.000 0.434 539 D N -0.077 120.165 120.400 -0.263 0.000 2.378 539 D HA -0.108 4.532 4.640 -0.000 0.000 0.222 539 D C 0.898 177.124 176.300 -0.124 0.000 0.980 539 D CA 0.759 54.611 54.000 -0.247 0.000 0.907 539 D CB -0.140 40.495 40.800 -0.274 0.000 0.899 539 D HN 0.441 nan 8.370 nan 0.000 0.527 540 F N 0.342 120.316 119.950 0.040 0.000 2.619 540 F HA 0.069 4.596 4.527 -0.000 0.000 0.293 540 F C 2.388 178.233 175.800 0.076 0.000 1.119 540 F CA -0.276 57.796 58.000 0.119 0.000 1.445 540 F CB 0.298 39.332 39.000 0.057 0.000 1.119 540 F HN -0.209 nan 8.300 nan 0.000 0.573 541 K N 1.381 121.889 120.400 0.180 0.000 2.113 541 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 541 K C 1.260 177.919 176.600 0.097 0.000 1.047 541 K CA 1.506 57.868 56.287 0.126 0.000 0.928 541 K CB -0.059 32.482 32.500 0.069 0.000 0.716 541 K HN 0.180 nan 8.250 nan 0.000 0.446 542 K N -0.573 119.854 120.400 0.044 0.000 2.506 542 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 542 K C -1.023 175.621 176.600 0.073 0.000 1.045 542 K CA -0.339 55.975 56.287 0.044 0.000 1.074 542 K CB 0.453 32.955 32.500 0.003 0.000 0.842 542 K HN -0.099 nan 8.250 nan 0.000 0.514 543 Y N 1.809 122.171 120.300 0.104 0.000 2.544 543 Y HA -0.030 4.520 4.550 -0.000 0.000 0.330 543 Y C 1.395 177.351 175.900 0.093 0.000 1.136 543 Y CA 0.151 58.312 58.100 0.101 0.000 1.417 543 Y CB 0.986 39.518 38.460 0.121 0.000 1.229 543 Y HN 0.128 nan 8.280 nan 0.000 0.532 544 Q N 1.059 121.033 119.800 0.289 0.000 2.376 544 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 544 Q C -0.187 175.918 176.000 0.174 0.000 0.921 544 Q CA 0.649 56.569 55.803 0.194 0.000 0.911 544 Q CB 0.356 29.187 28.738 0.155 0.000 1.032 544 Q HN 0.672 nan 8.270 nan 0.000 0.510 545 D N 0.710 121.198 120.400 0.146 0.000 2.385 545 D HA 0.346 4.986 4.640 -0.000 0.000 0.254 545 D C -2.260 174.044 176.300 0.007 0.000 1.053 545 D CA -1.803 52.239 54.000 0.070 0.000 0.992 545 D CB 0.946 41.760 40.800 0.024 0.000 1.145 545 D HN -0.167 nan 8.370 nan 0.000 0.523 546 P HA 0.149 nan 4.420 nan 0.000 0.271 546 P C -0.411 176.880 177.300 -0.015 0.000 1.238 546 P CA -0.015 63.043 63.100 -0.071 0.000 0.794 546 P CB 0.542 31.964 31.700 -0.464 0.000 0.959 547 I N 2.460 123.029 120.570 -0.001 0.000 2.354 547 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 547 I C -2.109 173.820 176.117 -0.313 0.000 1.007 547 I CA -2.471 58.721 61.300 -0.180 0.000 1.167 547 I CB 1.609 39.424 38.000 -0.308 0.000 1.320 547 I HN 0.172 nan 8.210 nan 0.000 0.458 548 P HA 0.312 nan 4.420 nan 0.000 0.275 548 P C -1.063 176.006 177.300 -0.385 0.000 1.227 548 P CA -0.110 62.441 63.100 -0.914 0.000 0.781 548 P CB 1.125 32.431 31.700 -0.658 0.000 0.906 549 L N 2.295 123.358 121.223 -0.267 0.000 2.434 549 L HA 0.433 4.773 4.340 -0.000 0.000 0.260 549 L C 0.279 177.175 176.870 0.042 0.000 0.983 549 L CA -0.957 53.865 54.840 -0.029 0.000 0.820 549 L CB 2.630 44.713 42.059 0.040 0.000 1.361 549 L HN 0.155 nan 8.230 nan 0.000 0.410 550 K N 2.204 122.633 120.400 0.048 0.000 2.231 550 K HA 0.606 4.926 4.320 -0.000 0.000 0.275 550 K C -0.355 176.303 176.600 0.097 0.000 1.105 550 K CA 0.017 56.348 56.287 0.074 0.000 0.931 550 K CB 1.013 33.538 32.500 0.042 0.000 1.296 550 K HN 0.626 nan 8.250 nan 0.000 0.446 551 A N 3.817 126.717 122.820 0.133 0.000 3.307 551 A HA 0.169 4.489 4.320 -0.000 0.000 0.289 551 A C 0.261 177.869 177.584 0.040 0.000 1.138 551 A CA -0.693 51.351 52.037 0.012 0.000 0.860 551 A CB 0.189 19.057 19.000 -0.220 0.000 1.318 551 A HN 0.628 nan 8.150 nan 0.000 0.551 552 K N -0.253 120.212 120.400 0.107 0.000 2.032 552 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 552 K C 1.834 178.490 176.600 0.093 0.000 1.048 552 K CA 2.483 58.847 56.287 0.128 0.000 0.927 552 K CB -0.191 32.361 32.500 0.087 0.000 0.712 552 K HN 0.535 nan 8.250 nan 0.000 0.441 553 T N 1.522 116.129 114.554 0.088 0.000 2.777 553 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 553 T C 1.766 176.551 174.700 0.143 0.000 1.040 553 T CA 1.120 63.323 62.100 0.171 0.000 1.141 553 T CB -0.272 68.721 68.868 0.209 0.000 0.868 553 T HN 0.165 nan 8.240 nan 0.000 0.444 554 L N 0.192 121.378 121.223 -0.061 0.000 2.012 554 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 554 L C 2.022 178.731 176.870 -0.269 0.000 1.073 554 L CA 1.814 56.501 54.840 -0.256 0.000 0.748 554 L CB -0.460 41.222 42.059 -0.629 0.000 0.891 554 L HN 0.227 nan 8.230 nan 0.000 0.431 555 F N -0.355 119.577 119.950 -0.030 0.000 2.325 555 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 555 F C 2.530 178.297 175.800 -0.056 0.000 1.090 555 F CA 1.141 59.115 58.000 -0.043 0.000 1.392 555 F CB -0.253 38.714 39.000 -0.055 0.000 1.053 555 F HN 0.050 nan 8.300 nan 0.000 0.521 556 K N 0.371 120.799 120.400 0.046 0.000 2.025 556 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 556 K C 1.454 177.890 176.600 -0.273 0.000 1.049 556 K CA 1.565 57.748 56.287 -0.173 0.000 0.933 556 K CB -0.229 32.065 32.500 -0.343 0.000 0.714 556 K HN 0.210 nan 8.250 nan 0.000 0.438 557 F N -0.054 119.912 119.950 0.027 0.000 2.776 557 F HA 0.149 4.676 4.527 -0.000 0.000 0.300 557 F C 0.421 176.233 175.800 0.019 0.000 1.116 557 F CA -0.634 57.379 58.000 0.021 0.000 1.375 557 F CB 0.529 39.534 39.000 0.008 0.000 1.109 557 F HN -0.075 nan 8.300 nan 0.000 0.585 558 C N 1.068 120.454 119.300 0.143 0.000 2.355 558 C HA 0.310 4.770 4.460 -0.000 0.000 0.332 558 C C 0.486 175.536 174.990 0.101 0.000 1.255 558 C CA -1.556 57.526 59.018 0.106 0.000 1.792 558 C CB 0.729 28.498 27.740 0.048 0.000 2.300 558 C HN 0.161 nan 8.230 nan 0.000 0.515 559 K N 2.213 122.668 120.400 0.092 0.000 2.489 559 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 559 K C -0.075 176.582 176.600 0.096 0.000 1.000 559 K CA 0.651 56.988 56.287 0.083 0.000 1.012 559 K CB 0.393 32.937 32.500 0.074 0.000 0.903 559 K HN 0.671 nan 8.250 nan 0.000 0.485 560 Q N 2.217 122.071 119.800 0.090 0.000 2.365 560 Q HA 0.451 4.791 4.340 -0.000 0.000 0.269 560 Q C -0.558 175.490 176.000 0.081 0.000 1.061 560 Q CA -0.783 55.081 55.803 0.102 0.000 0.816 560 Q CB 1.912 30.712 28.738 0.102 0.000 1.325 560 Q HN 0.551 nan 8.270 nan 0.000 0.446 561 I N -2.274 118.352 120.570 0.094 0.000 2.750 561 I HA 0.560 4.730 4.170 -0.000 0.000 0.308 561 I C -0.734 175.411 176.117 0.047 0.000 1.016 561 I CA -1.062 60.278 61.300 0.066 0.000 1.098 561 I CB 1.452 39.498 38.000 0.077 0.000 1.279 561 I HN 0.179 nan 8.210 nan 0.000 0.454 562 K N 3.370 123.775 120.400 0.009 0.000 2.211 562 K HA 0.439 4.759 4.320 -0.000 0.000 0.275 562 K C -0.894 175.657 176.600 -0.082 0.000 1.024 562 K CA -0.663 55.612 56.287 -0.019 0.000 0.887 562 K CB 1.836 34.320 32.500 -0.026 0.000 1.084 562 K HN 0.558 nan 8.250 nan 0.000 0.463 563 K N 2.027 122.345 120.400 -0.136 0.000 2.375 563 K HA 0.226 4.545 4.320 -0.000 0.000 0.249 563 K C -0.995 175.266 176.600 -0.565 0.000 0.942 563 K CA -0.709 55.334 56.287 -0.407 0.000 0.806 563 K CB 1.576 33.676 32.500 -0.666 0.000 1.227 563 K HN 0.221 nan 8.250 nan 0.000 0.430 564 K N 2.879 122.907 120.400 -0.620 0.000 2.383 564 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 564 K C -1.123 174.999 176.600 -0.796 0.000 1.051 564 K CA 0.220 56.207 56.287 -0.500 0.000 0.974 564 K CB 0.311 32.619 32.500 -0.320 0.000 0.968 564 K HN 0.368 nan 8.250 nan 0.000 0.475 565 F N 2.222 122.066 119.950 -0.177 0.000 2.629 565 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 565 F C -0.270 175.449 175.800 -0.134 0.000 1.081 565 F CA -1.193 56.700 58.000 -0.179 0.000 0.954 565 F CB 1.176 40.021 39.000 -0.259 0.000 1.337 565 F HN 0.106 nan 8.300 nan 0.000 0.474 566 L N 2.275 123.581 121.223 0.138 0.000 2.276 566 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 566 L C -0.090 176.814 176.870 0.056 0.000 1.061 566 L CA -0.333 54.547 54.840 0.066 0.000 0.807 566 L CB 1.157 43.255 42.059 0.066 0.000 1.177 566 L HN 0.481 nan 8.230 nan 0.000 0.429 567 R N 2.050 122.526 120.500 -0.039 0.000 2.294 567 R HA 0.498 4.838 4.340 -0.000 0.000 0.319 567 R C 0.135 176.371 176.300 -0.107 0.000 0.984 567 R CA -0.378 55.644 56.100 -0.130 0.000 0.861 567 R CB 1.399 31.538 30.300 -0.269 0.000 1.104 567 R HN 0.771 nan 8.270 nan 0.000 0.451 568 G N 1.170 109.961 108.800 -0.016 0.000 2.563 568 G HA2 0.298 4.258 3.960 -0.000 0.000 0.283 568 G HA3 0.298 4.258 3.960 -0.000 0.000 0.283 568 G C 0.645 175.465 174.900 -0.134 0.000 1.309 568 G CA 0.091 45.190 45.100 -0.001 0.000 1.022 568 G HN 0.726 nan 8.290 nan 0.000 0.501 569 A N -0.520 122.265 122.820 -0.059 0.000 2.014 569 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 569 A C 1.851 179.492 177.584 0.095 0.000 1.163 569 A CA 1.999 54.017 52.037 -0.032 0.000 0.652 569 A CB -0.251 18.747 19.000 -0.003 0.000 0.808 569 A HN 0.631 nan 8.150 nan 0.000 0.449 570 D N -3.175 117.296 120.400 0.119 0.000 2.340 570 D HA 0.018 4.658 4.640 -0.000 0.000 0.220 570 D C 0.306 176.811 176.300 0.342 0.000 1.039 570 D CA 0.096 54.217 54.000 0.203 0.000 0.866 570 D CB -0.437 40.438 40.800 0.125 0.000 0.913 570 D HN 0.316 nan 8.370 nan 0.000 0.523 571 F N -0.719 119.235 119.950 0.007 0.000 2.544 571 F HA -0.218 4.309 4.527 -0.000 0.000 0.389 571 F C 0.596 176.380 175.800 -0.028 0.000 0.588 571 F CA 0.183 58.175 58.000 -0.012 0.000 1.461 571 F CB -1.491 37.502 39.000 -0.011 0.000 1.995 571 F HN -0.085 nan 8.300 nan 0.000 0.282 572 K N 1.737 122.178 120.400 0.068 0.000 2.401 572 K HA 0.373 4.693 4.320 -0.000 0.000 0.278 572 K C 0.308 176.686 176.600 -0.371 0.000 1.018 572 K CA -0.150 56.093 56.287 -0.072 0.000 0.981 572 K CB 0.567 32.998 32.500 -0.116 0.000 0.933 572 K HN 0.161 nan 8.250 nan 0.000 0.477 573 L N 4.084 124.971 121.223 -0.560 0.000 2.375 573 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 573 L C 0.448 176.842 176.870 -0.792 0.000 1.107 573 L CA -0.373 54.033 54.840 -0.723 0.000 0.806 573 L CB 0.528 41.875 42.059 -1.186 0.000 1.146 573 L HN 0.470 nan 8.230 nan 0.000 0.447 574 H N 0.422 119.401 119.070 -0.151 0.000 2.768 574 H HA 0.248 4.804 4.556 -0.000 0.000 0.371 574 H C -0.625 174.766 175.328 0.105 0.000 1.151 574 H CA -0.813 55.214 56.048 -0.035 0.000 1.165 574 H CB 1.874 31.623 29.762 -0.021 0.000 1.722 574 H HN 0.473 nan 8.280 nan 0.000 0.543 575 T N 2.817 117.519 114.554 0.247 0.000 2.934 575 T HA 0.039 4.389 4.350 -0.000 0.000 0.306 575 T C 1.074 175.856 174.700 0.136 0.000 1.042 575 T CA -0.186 62.056 62.100 0.236 0.000 1.145 575 T CB 0.049 69.028 68.868 0.184 0.000 0.982 575 T HN 0.192 nan 8.240 nan 0.000 0.544 576 L N 6.153 127.411 121.223 0.058 0.000 2.462 576 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 576 L C -1.645 175.230 176.870 0.007 0.000 1.166 576 L CA -1.762 53.079 54.840 0.002 0.000 0.880 576 L CB 0.175 42.194 42.059 -0.067 0.000 1.142 576 L HN 0.456 nan 8.230 nan 0.000 0.473 577 P HA 0.056 nan 4.420 nan 0.000 0.271 577 P C -0.126 177.172 177.300 -0.003 0.000 1.233 577 P CA -0.208 62.897 63.100 0.009 0.000 0.764 577 P CB 0.443 32.147 31.700 0.006 0.000 0.825 578 T N 3.220 117.774 114.554 -0.000 0.000 3.792 578 T HA 0.146 4.496 4.350 -0.000 0.000 0.233 578 T C 0.128 174.826 174.700 -0.003 0.000 0.860 578 T CA 0.262 62.358 62.100 -0.007 0.000 0.915 578 T CB -0.813 68.053 68.868 -0.003 0.000 1.216 578 T HN 0.505 nan 8.240 nan 0.000 0.664 579 E N -0.339 119.858 120.200 -0.004 0.000 2.357 579 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 579 E C -1.252 175.347 176.600 -0.001 0.000 1.208 579 E CA -0.879 55.520 56.400 -0.002 0.000 0.929 579 E CB 0.722 30.423 29.700 0.002 0.000 1.283 579 E HN 0.277 nan 8.360 nan 0.000 0.411 580 A N 1.830 124.649 122.820 -0.001 0.000 2.567 580 A HA 0.030 4.350 4.320 -0.000 0.000 0.240 580 A C 0.721 178.307 177.584 0.003 0.000 1.053 580 A CA 0.852 52.889 52.037 0.001 0.000 0.755 580 A CB -0.129 18.872 19.000 0.002 0.000 0.978 580 A HN 0.577 nan 8.150 nan 0.000 0.507 581 N N 2.356 121.058 118.700 0.003 0.000 2.294 581 N HA 0.025 4.765 4.740 -0.000 0.000 0.186 581 N C 0.803 176.318 175.510 0.009 0.000 1.107 581 N CA 0.924 53.976 53.050 0.004 0.000 0.884 581 N CB -0.418 38.068 38.487 -0.002 0.000 1.030 581 N HN 0.850 nan 8.380 nan 0.000 0.482 582 L N -1.253 119.978 121.223 0.014 0.000 3.898 582 L HA -0.300 4.040 4.340 -0.000 0.000 0.382 582 L C -0.088 176.807 176.870 0.042 0.000 0.711 582 L CA 1.808 56.663 54.840 0.024 0.000 2.828 582 L CB -1.694 40.375 42.059 0.018 0.000 0.852 582 L HN 0.367 nan 8.230 nan 0.000 0.694 583 K N 1.062 121.484 120.400 0.035 0.000 2.349 583 K HA 0.213 4.533 4.320 -0.000 0.000 0.288 583 K C -0.131 176.519 176.600 0.085 0.000 1.058 583 K CA -0.594 55.725 56.287 0.054 0.000 0.953 583 K CB 0.611 33.127 32.500 0.027 0.000 0.997 583 K HN 0.055 nan 8.250 nan 0.000 0.477 584 Y N 3.118 123.404 120.300 -0.022 0.000 2.834 584 Y HA -0.121 4.428 4.550 -0.000 0.000 0.355 584 Y C -0.691 175.191 175.900 -0.030 0.000 1.287 584 Y CA 0.614 58.701 58.100 -0.023 0.000 1.647 584 Y CB 0.166 38.616 38.460 -0.018 0.000 1.221 584 Y HN 0.719 nan 8.280 nan 0.000 0.519 585 E N 8.334 128.349 120.200 -0.308 0.000 3.132 585 E HA 0.154 4.504 4.350 -0.000 0.000 0.241 585 E C -1.930 174.431 176.600 -0.399 0.000 1.196 585 E CA -1.483 54.715 56.400 -0.338 0.000 0.869 585 E CB 0.719 30.306 29.700 -0.188 0.000 1.387 585 E HN 0.499 nan 8.360 nan 0.000 0.393 586 P HA -0.122 nan 4.420 nan 0.000 0.226 586 P C 0.562 177.719 177.300 -0.238 0.000 1.153 586 P CA 0.928 63.770 63.100 -0.430 0.000 0.777 586 P CB 0.461 31.846 31.700 -0.525 0.000 0.794 587 E N -0.690 119.378 120.200 -0.219 0.000 2.479 587 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 587 E C 0.353 176.868 176.600 -0.141 0.000 1.049 587 E CA -0.111 56.201 56.400 -0.147 0.000 0.870 587 E CB 0.273 29.903 29.700 -0.115 0.000 0.944 587 E HN 0.249 nan 8.360 nan 0.000 0.492 588 R N 0.851 121.261 120.500 -0.149 0.000 2.294 588 R HA 0.483 4.823 4.340 -0.000 0.000 0.319 588 R C -0.270 175.964 176.300 -0.111 0.000 0.984 588 R CA -0.056 55.969 56.100 -0.126 0.000 0.861 588 R CB 1.411 31.634 30.300 -0.129 0.000 1.104 588 R HN -0.021 nan 8.270 nan 0.000 0.451 589 M N 0.819 120.354 119.600 -0.108 0.000 2.518 589 M HA 0.270 4.750 4.480 -0.000 0.000 0.300 589 M C -0.310 175.943 176.300 -0.079 0.000 1.175 589 M CA -0.770 54.474 55.300 -0.095 0.000 0.890 589 M CB 2.686 35.222 32.600 -0.105 0.000 1.710 589 M HN 0.393 nan 8.290 nan 0.000 0.453 590 T N 1.936 116.451 114.554 -0.064 0.000 2.928 590 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 590 T C -0.433 174.230 174.700 -0.062 0.000 1.035 590 T CA -0.196 61.869 62.100 -0.058 0.000 1.145 590 T CB 0.283 69.115 68.868 -0.060 0.000 0.963 590 T HN 0.416 nan 8.240 nan 0.000 0.545 591 V N 3.791 123.673 119.914 -0.054 0.000 2.808 591 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 591 V C -0.916 175.153 176.094 -0.042 0.000 1.099 591 V CA -0.954 61.318 62.300 -0.048 0.000 0.920 591 V CB 2.328 34.119 31.823 -0.054 0.000 1.014 591 V HN 0.605 nan 8.190 nan 0.000 0.425 592 L N 4.457 125.652 121.223 -0.046 0.000 2.268 592 L HA 0.751 5.091 4.340 -0.000 0.000 0.289 592 L C 0.411 177.272 176.870 -0.015 0.000 1.064 592 L CA 0.258 55.067 54.840 -0.052 0.000 0.824 592 L CB 0.579 42.604 42.059 -0.057 0.000 1.202 592 L HN 0.824 nan 8.230 nan 0.000 0.433 593 A N 2.942 125.783 122.820 0.035 0.000 2.340 593 A HA 0.755 5.075 4.320 -0.000 0.000 0.331 593 A C -0.027 177.580 177.584 0.038 0.000 1.140 593 A CA -0.517 51.539 52.037 0.033 0.000 0.801 593 A CB 0.958 19.959 19.000 0.002 0.000 1.234 593 A HN 0.552 nan 8.150 nan 0.000 0.469 594 S N 0.067 115.767 115.700 -0.001 0.000 2.528 594 S HA 0.496 4.966 4.470 -0.000 0.000 0.277 594 S C 0.017 174.632 174.600 0.025 0.000 1.297 594 S CA -0.003 58.203 58.200 0.010 0.000 1.052 594 S CB -0.407 62.781 63.200 -0.020 0.000 0.917 594 S HN 1.317 nan 8.310 nan 0.000 0.492 595 C N 1.248 120.607 119.300 0.098 0.000 3.332 595 C HA 0.821 5.281 4.460 -0.000 0.000 0.329 595 C C -0.897 174.234 174.990 0.235 0.000 1.434 595 C CA -0.903 58.222 59.018 0.178 0.000 1.314 595 C CB 0.369 28.240 27.740 0.219 0.000 1.664 595 C HN 0.467 nan 8.230 nan 0.000 0.457 596 V N 2.806 122.882 119.914 0.271 0.000 2.334 596 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 596 V C -2.151 174.014 176.094 0.119 0.000 1.016 596 V CA -1.033 61.374 62.300 0.179 0.000 0.832 596 V CB 1.479 33.363 31.823 0.101 0.000 0.999 596 V HN 0.851 nan 8.190 nan 0.000 0.439 597 P HA 0.375 nan 4.420 nan 0.000 0.276 597 P C -0.685 176.554 177.300 -0.101 0.000 1.230 597 P CA -0.032 63.043 63.100 -0.042 0.000 0.776 597 P CB 1.025 32.769 31.700 0.073 0.000 0.888 598 I N 0.383 120.814 120.570 -0.231 0.000 2.498 598 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 598 I C -0.943 175.147 176.117 -0.046 0.000 1.032 598 I CA -1.639 59.589 61.300 -0.121 0.000 1.073 598 I CB 1.994 39.746 38.000 -0.414 0.000 1.251 598 I HN -0.012 nan 8.210 nan 0.000 0.426 599 L N 6.973 128.278 121.223 0.137 0.000 2.315 599 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 599 L C -0.365 176.661 176.870 0.260 0.000 1.089 599 L CA 0.060 54.984 54.840 0.140 0.000 0.833 599 L CB 0.578 42.717 42.059 0.132 0.000 1.170 599 L HN 0.603 nan 8.230 nan 0.000 0.442 600 L N 4.223 125.560 121.223 0.190 0.000 2.418 600 L HA 0.163 4.503 4.340 -0.000 0.000 0.265 600 L C 1.374 178.361 176.870 0.195 0.000 1.143 600 L CA -0.545 54.452 54.840 0.263 0.000 0.809 600 L CB 0.686 42.865 42.059 0.200 0.000 1.124 600 L HN 0.625 nan 8.230 nan 0.000 0.456 601 D N 1.190 121.710 120.400 0.199 0.000 3.048 601 D HA -0.293 4.347 4.640 -0.000 0.000 0.192 601 D C 0.986 177.335 176.300 0.083 0.000 1.125 601 D CA 2.409 56.478 54.000 0.114 0.000 0.878 601 D CB 0.039 40.899 40.800 0.099 0.000 0.924 601 D HN 0.763 nan 8.370 nan 0.000 0.496 602 D N -1.208 119.243 120.400 0.085 0.000 2.615 602 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 602 D C 0.239 176.575 176.300 0.061 0.000 1.233 602 D CA -0.023 54.015 54.000 0.063 0.000 0.829 602 D CB 0.484 41.318 40.800 0.056 0.000 1.024 602 D HN 0.013 nan 8.370 nan 0.000 0.490 603 Q N -0.908 118.932 119.800 0.067 0.000 2.374 603 Q HA -0.149 4.191 4.340 -0.000 0.000 0.218 603 Q C -0.427 175.605 176.000 0.054 0.000 0.691 603 Q CA 0.973 56.811 55.803 0.058 0.000 1.340 603 Q CB -2.584 26.182 28.738 0.046 0.000 1.498 603 Q HN 0.416 nan 8.270 nan 0.000 0.739 604 T N -0.112 114.478 114.554 0.061 0.000 2.869 604 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 604 T C 0.018 174.729 174.700 0.019 0.000 0.987 604 T CA -0.164 61.967 62.100 0.051 0.000 1.109 604 T CB 0.905 69.813 68.868 0.067 0.000 0.932 604 T HN 0.033 nan 8.240 nan 0.000 0.518 605 V N 5.242 125.141 119.914 -0.024 0.000 2.427 605 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 605 V C 0.200 176.104 176.094 -0.317 0.000 1.034 605 V CA -0.666 61.534 62.300 -0.167 0.000 0.893 605 V CB 1.532 33.253 31.823 -0.170 0.000 0.982 605 V HN 0.717 nan 8.190 nan 0.000 0.452 606 Q N 2.409 121.936 119.800 -0.455 0.000 2.378 606 Q HA 0.591 4.931 4.340 -0.000 0.000 0.276 606 Q C -1.752 173.763 176.000 -0.810 0.000 1.083 606 Q CA -0.610 54.899 55.803 -0.491 0.000 0.856 606 Q CB 2.668 31.214 28.738 -0.321 0.000 1.383 606 Q HN 0.691 nan 8.270 nan 0.000 0.458 607 Y N 0.305 120.553 120.300 -0.087 0.000 2.386 607 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 607 Y C -0.422 175.428 175.900 -0.083 0.000 1.002 607 Y CA -0.622 57.454 58.100 -0.040 0.000 1.068 607 Y CB 1.329 39.845 38.460 0.094 0.000 1.203 607 Y HN 0.261 nan 8.280 nan 0.000 0.443 608 L N 5.068 126.325 121.223 0.056 0.000 2.309 608 L HA 0.620 4.960 4.340 -0.000 0.000 0.282 608 L C -0.845 176.229 176.870 0.340 0.000 1.036 608 L CA -1.071 53.810 54.840 0.068 0.000 0.806 608 L CB 0.801 42.768 42.059 -0.152 0.000 1.220 608 L HN 0.684 nan 8.230 nan 0.000 0.429 609 Y N -0.317 120.017 120.300 0.058 0.000 2.562 609 Y HA 0.563 5.113 4.550 -0.000 0.000 0.345 609 Y C -1.297 174.431 175.900 -0.288 0.000 1.045 609 Y CA -1.617 56.352 58.100 -0.218 0.000 1.028 609 Y CB 1.216 39.513 38.460 -0.273 0.000 1.297 609 Y HN 0.594 nan 8.280 nan 0.000 0.463 610 D N 1.527 121.448 120.400 -0.798 0.000 2.280 610 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 610 D C -0.559 175.549 176.300 -0.319 0.000 1.129 610 D CA -0.407 53.298 54.000 -0.492 0.000 0.848 610 D CB 1.093 41.662 40.800 -0.385 0.000 1.107 610 D HN 0.674 nan 8.370 nan 0.000 0.471 611 D N 0.000 120.201 120.400 -0.332 0.000 6.856 611 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 611 D CA 0.000 53.898 54.000 -0.170 0.000 0.868 611 D CB 0.000 40.697 40.800 -0.172 0.000 0.688 611 D HN 0.000 nan 8.370 nan 0.000 0.683