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 1sj7_1_A DATA FIRST_RESID 488 DATA SEQUENCE LTSAQQALTG TINSSMQAVQ AAQATLDDFE TLPPLGQDAA SKAWRKNKMD DATA SEQUENCE ESKHEIHSQV DAITAGTASV VNLTAGDPAE TDYTAVGCAV TTISSNLTEM DATA SEQUENCE SRGVKLLAAL LEDEGGNGRP LLQAAKGLAG AVSELLRSAQ PASAEPRQNL DATA SEQUENCE LQAAGNVGQA SGELLQQ 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 488 L HA 0.000 nan 4.340 nan 0.000 0.249 488 L C 0.000 176.850 176.870 -0.034 0.000 1.165 488 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 488 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 489 T N 0.887 115.412 114.554 -0.048 0.000 2.938 489 T HA 0.946 5.296 4.350 -0.000 0.000 0.285 489 T C 0.308 174.955 174.700 -0.089 0.000 1.028 489 T CA 0.212 62.264 62.100 -0.080 0.000 1.005 489 T CB 1.650 70.462 68.868 -0.094 0.000 1.157 489 T HN 1.264 nan 8.240 nan 0.000 0.550 490 S N 0.364 115.983 115.700 -0.135 0.000 4.400 490 S HA 0.618 5.088 4.470 -0.000 0.000 0.209 490 S C 1.669 176.188 174.600 -0.136 0.000 1.056 490 S CA -0.139 57.992 58.200 -0.116 0.000 1.814 490 S CB -0.231 62.902 63.200 -0.112 0.000 0.808 490 S HN 1.323 nan 8.310 nan 0.000 0.749 491 A N 0.591 123.327 122.820 -0.140 0.000 2.223 491 A HA 0.214 4.533 4.320 -0.000 0.000 0.222 491 A C 1.494 178.919 177.584 -0.264 0.000 1.317 491 A CA -0.059 51.898 52.037 -0.133 0.000 0.985 491 A CB -1.121 17.840 19.000 -0.065 0.000 0.858 491 A HN 0.669 nan 8.150 nan 0.000 0.496 492 Q N -0.385 119.167 119.800 -0.413 0.000 2.451 492 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 492 Q C 1.890 177.751 176.000 -0.232 0.000 0.947 492 Q CA 0.968 56.427 55.803 -0.575 0.000 0.937 492 Q CB 0.016 28.392 28.738 -0.603 0.000 1.025 492 Q HN 0.993 nan 8.270 nan 0.000 0.511 493 Q N -0.258 119.450 119.800 -0.154 0.000 2.212 493 Q HA 0.067 4.407 4.340 -0.000 0.000 0.199 493 Q C 1.986 177.953 176.000 -0.054 0.000 0.950 493 Q CA 0.912 56.664 55.803 -0.085 0.000 0.863 493 Q CB -0.228 28.470 28.738 -0.066 0.000 0.944 493 Q HN 0.224 nan 8.270 nan 0.000 0.465 494 A N 2.221 125.009 122.820 -0.053 0.000 1.940 494 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 494 A C 2.117 179.700 177.584 -0.001 0.000 1.176 494 A CA 1.165 53.190 52.037 -0.021 0.000 0.631 494 A CB -0.678 18.315 19.000 -0.011 0.000 0.814 494 A HN 0.451 nan 8.150 nan 0.000 0.446 495 L N -0.589 120.635 121.223 0.001 0.000 2.109 495 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 495 L C 2.422 179.307 176.870 0.026 0.000 1.086 495 L CA 2.197 57.065 54.840 0.046 0.000 0.760 495 L CB -0.891 41.239 42.059 0.118 0.000 0.910 495 L HN 0.403 nan 8.230 nan 0.000 0.437 496 T N -0.224 114.330 114.554 -0.001 0.000 2.759 496 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 496 T C 1.654 176.356 174.700 0.003 0.000 1.042 496 T CA 1.230 63.330 62.100 0.001 0.000 1.140 496 T CB -0.547 68.312 68.868 -0.015 0.000 0.864 496 T HN 0.608 nan 8.240 nan 0.000 0.455 497 G N 1.203 110.002 108.800 -0.000 0.000 2.433 497 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 497 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 497 G C 1.734 176.639 174.900 0.007 0.000 1.186 497 G CA 1.402 46.503 45.100 0.001 0.000 0.779 497 G HN 0.434 nan 8.290 nan 0.000 0.543 498 T N 1.490 116.051 114.554 0.012 0.000 2.699 498 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 498 T C 2.379 177.088 174.700 0.015 0.000 1.036 498 T CA 1.318 63.427 62.100 0.015 0.000 1.147 498 T CB -0.210 68.672 68.868 0.023 0.000 0.862 498 T HN 0.258 nan 8.240 nan 0.000 0.446 499 I N 1.204 121.785 120.570 0.019 0.000 2.252 499 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 499 I C 2.308 178.431 176.117 0.011 0.000 1.102 499 I CA 1.242 62.552 61.300 0.017 0.000 1.385 499 I CB -0.492 37.522 38.000 0.023 0.000 1.064 499 I HN 0.319 nan 8.210 nan 0.000 0.414 500 N N -0.089 118.616 118.700 0.008 0.000 2.069 500 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 500 N C 2.016 177.529 175.510 0.004 0.000 1.031 500 N CA 1.553 54.605 53.050 0.005 0.000 0.852 500 N CB -0.148 38.341 38.487 0.002 0.000 1.018 500 N HN 0.201 nan 8.380 nan 0.000 0.423 501 S N 0.307 116.010 115.700 0.005 0.000 2.356 501 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 501 S C 1.958 176.561 174.600 0.004 0.000 1.032 501 S CA 1.388 59.591 58.200 0.004 0.000 1.005 501 S CB -0.229 62.973 63.200 0.005 0.000 0.867 501 S HN 0.219 nan 8.310 nan 0.000 0.449 502 S N 0.563 116.266 115.700 0.006 0.000 2.399 502 S HA -0.086 4.383 4.470 -0.000 0.000 0.231 502 S C 2.054 176.656 174.600 0.004 0.000 1.022 502 S CA 1.379 59.582 58.200 0.005 0.000 0.983 502 S CB -0.417 62.787 63.200 0.007 0.000 0.803 502 S HN 0.565 nan 8.310 nan 0.000 0.480 503 M N 1.223 120.826 119.600 0.004 0.000 2.213 503 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 503 M C 2.361 178.661 176.300 0.001 0.000 1.062 503 M CA 1.726 57.027 55.300 0.003 0.000 1.105 503 M CB -1.153 31.448 32.600 0.003 0.000 1.385 503 M HN 0.640 nan 8.290 nan 0.000 0.417 504 Q N -0.498 119.303 119.800 0.001 0.000 2.046 504 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 504 Q C 2.168 178.167 176.000 -0.001 0.000 0.975 504 Q CA 2.165 57.968 55.803 -0.000 0.000 0.836 504 Q CB -0.460 28.278 28.738 -0.000 0.000 0.896 504 Q HN 0.697 nan 8.270 nan 0.000 0.428 505 A N 0.055 122.874 122.820 -0.000 0.000 1.917 505 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 505 A C 2.246 179.829 177.584 -0.002 0.000 1.182 505 A CA 1.874 53.910 52.037 -0.001 0.000 0.633 505 A CB -0.965 18.035 19.000 0.000 0.000 0.819 505 A HN 0.333 nan 8.150 nan 0.000 0.448 506 V N -0.021 119.893 119.914 -0.001 0.000 2.307 506 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 506 V C 2.665 178.756 176.094 -0.004 0.000 1.045 506 V CA 1.994 64.292 62.300 -0.003 0.000 1.024 506 V CB -0.847 30.976 31.823 -0.002 0.000 0.651 506 V HN 0.590 nan 8.190 nan 0.000 0.449 507 Q N -0.125 119.673 119.800 -0.004 0.000 2.181 507 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 507 Q C 2.417 178.413 176.000 -0.007 0.000 0.980 507 Q CA 1.882 57.682 55.803 -0.006 0.000 0.862 507 Q CB -0.442 28.294 28.738 -0.005 0.000 0.905 507 Q HN 0.679 nan 8.270 nan 0.000 0.429 508 A N 1.291 124.108 122.820 -0.006 0.000 1.855 508 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 508 A C 2.397 179.976 177.584 -0.008 0.000 1.191 508 A CA 1.661 53.694 52.037 -0.007 0.000 0.613 508 A CB -0.759 18.238 19.000 -0.005 0.000 0.829 508 A HN 0.373 nan 8.150 nan 0.000 0.442 509 A N -0.781 122.035 122.820 -0.007 0.000 1.908 509 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 509 A C 2.194 179.771 177.584 -0.010 0.000 1.181 509 A CA 1.971 54.004 52.037 -0.007 0.000 0.627 509 A CB -0.666 18.331 19.000 -0.006 0.000 0.818 509 A HN 0.674 nan 8.150 nan 0.000 0.445 510 Q N -0.785 119.009 119.800 -0.010 0.000 2.170 510 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 510 Q C 2.094 178.083 176.000 -0.018 0.000 0.976 510 Q CA 1.445 57.240 55.803 -0.013 0.000 0.858 510 Q CB -0.298 28.433 28.738 -0.011 0.000 0.907 510 Q HN 0.654 nan 8.270 nan 0.000 0.433 511 A N -0.578 122.232 122.820 -0.017 0.000 1.968 511 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 511 A C 2.135 179.701 177.584 -0.029 0.000 1.169 511 A CA 1.498 53.521 52.037 -0.022 0.000 0.638 511 A CB -0.751 18.238 19.000 -0.018 0.000 0.812 511 A HN 0.386 nan 8.150 nan 0.000 0.446 512 T N -0.109 114.431 114.554 -0.023 0.000 3.025 512 T HA -0.007 4.343 4.350 -0.000 0.000 0.270 512 T C 1.167 175.846 174.700 -0.035 0.000 1.126 512 T CA 0.994 63.079 62.100 -0.024 0.000 1.105 512 T CB -0.482 68.378 68.868 -0.013 0.000 0.884 512 T HN 0.358 nan 8.240 nan 0.000 0.522 513 L N 0.301 121.501 121.223 -0.038 0.000 2.611 513 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 513 L C 1.579 178.400 176.870 -0.080 0.000 1.137 513 L CA 0.108 54.921 54.840 -0.045 0.000 0.901 513 L CB 0.115 42.158 42.059 -0.026 0.000 1.098 513 L HN 0.044 nan 8.230 nan 0.000 0.456 514 D N -0.114 120.229 120.400 -0.096 0.000 2.347 514 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 514 D C 0.277 176.429 176.300 -0.247 0.000 0.976 514 D CA 0.918 54.837 54.000 -0.135 0.000 0.884 514 D CB 0.395 41.135 40.800 -0.099 0.000 0.915 514 D HN 0.254 nan 8.370 nan 0.000 0.526 515 D N -1.794 118.439 120.400 -0.278 0.000 2.609 515 D HA 0.231 4.871 4.640 -0.000 0.000 0.239 515 D C -0.907 175.205 176.300 -0.313 0.000 1.229 515 D CA -0.671 53.062 54.000 -0.445 0.000 0.808 515 D CB 1.222 41.874 40.800 -0.247 0.000 1.448 515 D HN -0.275 nan 8.370 nan 0.000 0.433 516 F N 0.401 120.359 119.950 0.012 0.000 2.399 516 F HA 0.323 4.850 4.527 -0.000 0.000 0.313 516 F C 1.471 177.284 175.800 0.021 0.000 1.202 516 F CA -0.645 57.366 58.000 0.018 0.000 1.192 516 F CB 0.446 39.458 39.000 0.021 0.000 1.256 516 F HN 0.141 nan 8.300 nan 0.000 0.558 517 E N 0.082 120.410 120.200 0.214 0.000 2.374 517 E HA 0.110 4.459 4.350 -0.000 0.000 0.260 517 E C -0.448 176.237 176.600 0.141 0.000 1.101 517 E CA -0.524 55.956 56.400 0.135 0.000 0.907 517 E CB 1.014 30.787 29.700 0.122 0.000 1.014 517 E HN 0.643 nan 8.360 nan 0.000 0.427 518 T N 1.556 116.169 114.554 0.098 0.000 2.832 518 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 518 T C 0.272 175.017 174.700 0.074 0.000 0.968 518 T CA -0.707 61.444 62.100 0.084 0.000 1.107 518 T CB 0.318 69.218 68.868 0.054 0.000 0.916 518 T HN 0.300 nan 8.240 nan 0.000 0.517 519 L N 4.697 125.960 121.223 0.065 0.000 2.475 519 L HA 0.453 4.793 4.340 -0.000 0.000 0.253 519 L C -1.185 175.667 176.870 -0.029 0.000 1.198 519 L CA -2.160 52.711 54.840 0.052 0.000 0.814 519 L CB 0.234 42.326 42.059 0.055 0.000 1.134 519 L HN 0.635 nan 8.230 nan 0.000 0.478 520 P HA 0.191 nan 4.420 nan 0.000 0.275 520 P C -2.672 174.524 177.300 -0.174 0.000 1.266 520 P CA -1.413 61.564 63.100 -0.204 0.000 0.793 520 P CB -0.390 31.055 31.700 -0.426 0.000 1.074 521 P HA 0.228 nan 4.420 nan 0.000 0.274 521 P C -0.446 176.771 177.300 -0.137 0.000 1.291 521 P CA 0.509 63.542 63.100 -0.112 0.000 0.815 521 P CB 0.330 31.973 31.700 -0.095 0.000 0.897 522 L N 2.212 123.373 121.223 -0.103 0.000 2.267 522 L HA 0.864 5.204 4.340 -0.000 0.000 0.264 522 L C 1.137 177.980 176.870 -0.046 0.000 1.021 522 L CA -0.617 54.169 54.840 -0.088 0.000 0.861 522 L CB 1.833 43.860 42.059 -0.054 0.000 1.443 522 L HN 0.450 nan 8.230 nan 0.000 0.475 523 G N -0.874 107.911 108.800 -0.025 0.000 2.899 523 G HA2 0.189 4.148 3.960 -0.000 0.000 0.137 523 G HA3 0.189 4.148 3.960 -0.000 0.000 0.137 523 G C -0.699 174.200 174.900 -0.001 0.000 1.198 523 G CA 0.039 45.130 45.100 -0.014 0.000 1.126 523 G HN 0.313 nan 8.290 nan 0.000 0.589 524 Q N 0.524 120.324 119.800 0.000 0.000 2.217 524 Q HA 0.234 4.574 4.340 -0.000 0.000 0.217 524 Q C 0.348 176.353 176.000 0.009 0.000 0.844 524 Q CA -0.325 55.482 55.803 0.007 0.000 0.957 524 Q CB 0.141 28.882 28.738 0.005 0.000 1.127 524 Q HN 0.526 nan 8.270 nan 0.000 0.503 525 D N -0.462 119.941 120.400 0.005 0.000 2.667 525 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 525 D C 0.881 177.192 176.300 0.018 0.000 1.137 525 D CA 0.794 54.798 54.000 0.006 0.000 0.855 525 D CB 1.023 41.821 40.800 -0.003 0.000 1.194 525 D HN 0.290 nan 8.370 nan 0.000 0.492 526 A N 4.955 127.787 122.820 0.019 0.000 1.859 526 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 526 A C 2.294 179.904 177.584 0.043 0.000 1.198 526 A CA 3.040 55.093 52.037 0.027 0.000 0.629 526 A CB -1.226 17.787 19.000 0.022 0.000 0.830 526 A HN 0.814 nan 8.150 nan 0.000 0.446 527 A N -0.581 122.264 122.820 0.042 0.000 1.882 527 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 527 A C 2.427 180.069 177.584 0.097 0.000 1.253 527 A CA 2.910 54.986 52.037 0.064 0.000 0.664 527 A CB -1.471 17.553 19.000 0.041 0.000 0.838 527 A HN 0.581 nan 8.150 nan 0.000 0.460 528 S N -0.444 115.292 115.700 0.060 0.000 2.390 528 S HA -0.266 4.203 4.470 -0.000 0.000 0.234 528 S C 2.067 176.749 174.600 0.137 0.000 1.063 528 S CA 1.904 60.150 58.200 0.077 0.000 1.108 528 S CB -0.338 62.880 63.200 0.029 0.000 0.975 528 S HN 0.516 nan 8.310 nan 0.000 0.442 529 K N 1.173 121.628 120.400 0.091 0.000 2.097 529 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 529 K C 2.242 178.899 176.600 0.095 0.000 1.049 529 K CA 1.231 57.569 56.287 0.085 0.000 0.933 529 K CB -0.827 31.703 32.500 0.050 0.000 0.717 529 K HN 0.397 nan 8.250 nan 0.000 0.442 530 A N -0.505 122.376 122.820 0.102 0.000 1.930 530 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 530 A C 2.160 179.811 177.584 0.112 0.000 1.175 530 A CA 1.109 53.197 52.037 0.085 0.000 0.627 530 A CB -0.776 18.272 19.000 0.079 0.000 0.815 530 A HN 0.482 nan 8.150 nan 0.000 0.443 531 W N 0.727 122.027 121.300 0.001 0.000 2.353 531 W HA -0.180 4.480 4.660 -0.000 0.000 0.319 531 W C 2.531 179.050 176.519 -0.001 0.000 1.207 531 W CA 2.147 59.492 57.345 0.001 0.000 1.291 531 W CB -0.156 29.304 29.460 0.000 0.000 1.159 531 W HN 0.208 nan 8.180 nan 0.000 0.478 532 R N 0.273 120.970 120.500 0.328 0.000 2.094 532 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 532 R C 2.338 178.612 176.300 -0.043 0.000 1.137 532 R CA 1.970 58.163 56.100 0.154 0.000 0.943 532 R CB -0.922 29.470 30.300 0.152 0.000 0.850 532 R HN 0.173 nan 8.270 nan 0.000 0.433 533 K N 0.777 121.166 120.400 -0.018 0.000 2.020 533 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 533 K C 1.917 178.457 176.600 -0.100 0.000 1.050 533 K CA 1.710 57.969 56.287 -0.046 0.000 0.929 533 K CB -0.334 32.157 32.500 -0.014 0.000 0.714 533 K HN 0.119 nan 8.250 nan 0.000 0.443 534 N N 1.164 119.781 118.700 -0.138 0.000 2.149 534 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 534 N C 1.415 176.782 175.510 -0.239 0.000 1.019 534 N CA 1.429 54.379 53.050 -0.166 0.000 0.857 534 N CB 0.005 38.389 38.487 -0.171 0.000 0.997 534 N HN 0.033 nan 8.380 nan 0.000 0.426 535 K N 0.286 120.449 120.400 -0.396 0.000 2.155 535 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 535 K C 2.192 178.654 176.600 -0.231 0.000 1.052 535 K CA 1.321 57.348 56.287 -0.433 0.000 0.948 535 K CB -1.084 30.964 32.500 -0.753 0.000 0.728 535 K HN 0.444 nan 8.250 nan 0.000 0.448 536 M N 0.654 120.155 119.600 -0.165 0.000 2.200 536 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 536 M C 1.679 177.949 176.300 -0.050 0.000 1.066 536 M CA 2.103 57.351 55.300 -0.086 0.000 1.127 536 M CB -0.962 31.604 32.600 -0.057 0.000 1.379 536 M HN 0.002 nan 8.290 nan 0.000 0.420 537 D N -0.014 120.357 120.400 -0.049 0.000 2.084 537 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 537 D C 1.985 178.301 176.300 0.028 0.000 0.990 537 D CA 1.821 55.818 54.000 -0.005 0.000 0.826 537 D CB -0.529 40.263 40.800 -0.013 0.000 0.971 537 D HN 0.756 nan 8.370 nan 0.000 0.453 538 E N 0.124 120.315 120.200 -0.014 0.000 2.110 538 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 538 E C 2.080 178.658 176.600 -0.036 0.000 0.988 538 E CA 0.723 57.121 56.400 -0.005 0.000 0.804 538 E CB 0.129 29.787 29.700 -0.069 0.000 0.745 538 E HN 0.017 nan 8.360 nan 0.000 0.458 539 S N 0.180 115.850 115.700 -0.050 0.000 2.387 539 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 539 S C 1.706 176.300 174.600 -0.009 0.000 1.026 539 S CA 0.856 59.027 58.200 -0.049 0.000 0.972 539 S CB 0.028 63.194 63.200 -0.057 0.000 0.814 539 S HN 0.144 nan 8.310 nan 0.000 0.477 540 K N 0.159 120.580 120.400 0.034 0.000 2.097 540 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 540 K C 2.133 178.865 176.600 0.219 0.000 1.049 540 K CA 1.480 57.824 56.287 0.095 0.000 0.933 540 K CB -0.203 32.365 32.500 0.113 0.000 0.717 540 K HN 0.417 nan 8.250 nan 0.000 0.442 541 H N 1.380 120.505 119.070 0.091 0.000 2.276 541 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 541 H C 1.472 176.849 175.328 0.082 0.000 1.073 541 H CA 1.985 58.089 56.048 0.094 0.000 1.311 541 H CB -0.241 29.538 29.762 0.028 0.000 1.379 541 H HN 0.174 nan 8.280 nan 0.000 0.494 542 E N 0.277 120.303 120.200 -0.290 0.000 2.086 542 E HA -0.175 4.174 4.350 -0.000 0.000 0.200 542 E C 2.515 179.061 176.600 -0.090 0.000 1.012 542 E CA 1.651 57.877 56.400 -0.291 0.000 0.812 542 E CB -0.169 29.390 29.700 -0.234 0.000 0.743 542 E HN 0.531 nan 8.360 nan 0.000 0.453 543 I N 0.259 120.802 120.570 -0.046 0.000 2.264 543 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 543 I C 2.171 178.264 176.117 -0.040 0.000 1.111 543 I CA 1.453 62.721 61.300 -0.054 0.000 1.382 543 I CB -0.377 37.571 38.000 -0.086 0.000 1.060 543 I HN 0.179 nan 8.210 nan 0.000 0.418 544 H N -0.549 118.537 119.070 0.028 0.000 2.363 544 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 544 H C 2.603 177.956 175.328 0.043 0.000 1.074 544 H CA 1.757 57.831 56.048 0.043 0.000 1.354 544 H CB 0.029 29.831 29.762 0.067 0.000 1.397 544 H HN 0.106 nan 8.280 nan 0.000 0.516 545 S N 0.115 115.927 115.700 0.186 0.000 2.365 545 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 545 S C 1.981 176.613 174.600 0.052 0.000 1.039 545 S CA 1.841 60.108 58.200 0.111 0.000 1.033 545 S CB -0.107 63.136 63.200 0.073 0.000 0.887 545 S HN 0.465 nan 8.310 nan 0.000 0.447 546 Q N -0.156 119.655 119.800 0.018 0.000 2.083 546 Q HA -0.004 4.335 4.340 -0.000 0.000 0.198 546 Q C 2.282 178.284 176.000 0.004 0.000 0.969 546 Q CA 1.455 57.259 55.803 0.001 0.000 0.838 546 Q CB -0.253 28.475 28.738 -0.017 0.000 0.900 546 Q HN 0.397 nan 8.270 nan 0.000 0.436 547 V N 1.598 121.511 119.914 -0.001 0.000 2.287 547 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 547 V C 1.535 177.641 176.094 0.020 0.000 1.053 547 V CA 2.005 64.304 62.300 -0.001 0.000 1.027 547 V CB -0.556 31.254 31.823 -0.021 0.000 0.646 547 V HN 0.358 nan 8.190 nan 0.000 0.447 548 D N 0.642 121.068 120.400 0.043 0.000 2.106 548 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 548 D C 2.214 178.531 176.300 0.029 0.000 0.997 548 D CA 1.909 55.937 54.000 0.046 0.000 0.834 548 D CB -0.479 40.359 40.800 0.065 0.000 0.956 548 D HN 0.450 nan 8.370 nan 0.000 0.448 549 A N 0.211 123.046 122.820 0.025 0.000 2.019 549 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 549 A C 2.362 179.952 177.584 0.011 0.000 1.164 549 A CA 0.850 52.897 52.037 0.016 0.000 0.644 549 A CB -0.628 18.379 19.000 0.013 0.000 0.805 549 A HN 0.222 nan 8.150 nan 0.000 0.449 550 I N 0.057 120.632 120.570 0.009 0.000 2.133 550 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 550 I C 2.902 179.023 176.117 0.007 0.000 1.074 550 I CA 1.840 63.143 61.300 0.005 0.000 1.342 550 I CB -0.736 37.264 38.000 0.001 0.000 1.053 550 I HN 0.499 nan 8.210 nan 0.000 0.404 551 T N -0.483 114.077 114.554 0.010 0.000 2.822 551 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 551 T C 1.838 176.543 174.700 0.008 0.000 1.064 551 T CA 1.182 63.288 62.100 0.009 0.000 1.131 551 T CB -0.519 68.357 68.868 0.013 0.000 0.858 551 T HN 0.375 nan 8.240 nan 0.000 0.483 552 A N 1.305 124.131 122.820 0.010 0.000 2.016 552 A HA 0.446 4.766 4.320 -0.000 0.000 0.217 552 A C 2.644 180.231 177.584 0.004 0.000 1.162 552 A CA 1.077 53.118 52.037 0.007 0.000 0.662 552 A CB -1.238 17.768 19.000 0.009 0.000 0.812 552 A HN 0.591 nan 8.150 nan 0.000 0.450 553 G N -0.900 107.902 108.800 0.004 0.000 2.403 553 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.216 553 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.216 553 G C 1.531 176.431 174.900 0.001 0.000 1.154 553 G CA 1.560 46.661 45.100 0.002 0.000 0.784 553 G HN 0.394 nan 8.290 nan 0.000 0.538 554 T N 1.736 116.291 114.554 0.001 0.000 2.708 554 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 554 T C 2.813 177.512 174.700 -0.002 0.000 1.037 554 T CA 1.553 63.654 62.100 0.000 0.000 1.146 554 T CB -0.366 68.504 68.868 0.002 0.000 0.865 554 T HN 0.353 nan 8.240 nan 0.000 0.435 555 A N 0.818 123.638 122.820 -0.001 0.000 1.972 555 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 555 A C 2.603 180.183 177.584 -0.007 0.000 1.169 555 A CA 1.837 53.872 52.037 -0.003 0.000 0.635 555 A CB -0.809 18.191 19.000 -0.001 0.000 0.810 555 A HN 0.414 nan 8.150 nan 0.000 0.446 556 S N -0.814 114.882 115.700 -0.006 0.000 2.383 556 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 556 S C 1.904 176.494 174.600 -0.016 0.000 1.026 556 S CA 1.226 59.419 58.200 -0.011 0.000 0.981 556 S CB -0.304 62.891 63.200 -0.008 0.000 0.818 556 S HN 0.344 nan 8.310 nan 0.000 0.472 557 V N 1.281 121.188 119.914 -0.012 0.000 2.295 557 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 557 V C 2.299 178.381 176.094 -0.020 0.000 1.049 557 V CA 1.570 63.861 62.300 -0.015 0.000 1.024 557 V CB -0.681 31.138 31.823 -0.006 0.000 0.648 557 V HN 0.335 nan 8.190 nan 0.000 0.447 558 V N 1.282 121.187 119.914 -0.015 0.000 2.332 558 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 558 V C 2.363 178.443 176.094 -0.022 0.000 1.055 558 V CA 2.497 64.787 62.300 -0.016 0.000 1.038 558 V CB -0.935 30.881 31.823 -0.010 0.000 0.651 558 V HN 0.767 nan 8.190 nan 0.000 0.450 559 N N -0.092 118.595 118.700 -0.022 0.000 2.354 559 N HA -0.116 4.623 4.740 -0.000 0.000 0.179 559 N C 1.708 177.195 175.510 -0.038 0.000 1.021 559 N CA 0.998 54.032 53.050 -0.026 0.000 0.887 559 N CB 0.057 38.532 38.487 -0.020 0.000 0.974 559 N HN 0.371 nan 8.380 nan 0.000 0.437 560 L N 0.858 122.054 121.223 -0.045 0.000 2.341 560 L HA 0.079 4.419 4.340 -0.000 0.000 0.214 560 L C 2.210 179.022 176.870 -0.097 0.000 1.115 560 L CA 1.196 55.996 54.840 -0.067 0.000 0.820 560 L CB -0.778 41.244 42.059 -0.061 0.000 0.944 560 L HN 0.182 nan 8.230 nan 0.000 0.452 561 T N -1.526 112.982 114.554 -0.077 0.000 3.122 561 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 561 T C 0.647 175.306 174.700 -0.069 0.000 1.067 561 T CA 0.215 62.259 62.100 -0.093 0.000 0.966 561 T CB -0.219 68.613 68.868 -0.060 0.000 1.002 561 T HN 0.204 nan 8.240 nan 0.000 0.542 562 A N -0.492 122.296 122.820 -0.055 0.000 2.295 562 A HA 0.682 5.002 4.320 -0.000 0.000 0.318 562 A C 1.197 178.756 177.584 -0.041 0.000 1.134 562 A CA -0.052 51.962 52.037 -0.038 0.000 0.827 562 A CB 0.118 19.102 19.000 -0.028 0.000 1.136 562 A HN 1.123 nan 8.150 nan 0.000 0.493 563 G N 0.808 109.591 108.800 -0.029 0.000 2.151 563 G HA2 0.320 4.280 3.960 -0.000 0.000 0.156 563 G HA3 0.320 4.280 3.960 -0.000 0.000 0.156 563 G C -0.191 174.697 174.900 -0.020 0.000 1.017 563 G CA 0.541 45.626 45.100 -0.024 0.000 0.686 563 G HN 2.501 nan 8.290 nan 0.000 0.503 564 D N -1.060 119.332 120.400 -0.014 0.000 7.496 564 D HA -0.101 4.539 4.640 -0.000 0.000 0.252 564 D C -0.555 175.742 176.300 -0.004 0.000 2.088 564 D CA 0.789 54.788 54.000 -0.002 0.000 1.915 564 D CB -0.442 40.359 40.800 0.002 0.000 0.793 564 D HN 0.390 nan 8.370 nan 0.000 0.499 565 P HA 0.067 nan 4.420 nan 0.000 0.296 565 P C 0.909 178.241 177.300 0.054 0.000 1.407 565 P CA 1.452 64.576 63.100 0.041 0.000 0.793 565 P CB -0.561 31.202 31.700 0.105 0.000 1.675 566 A N -1.285 121.605 122.820 0.116 0.000 2.703 566 A HA -0.286 4.034 4.320 -0.000 0.000 0.297 566 A C 1.170 178.791 177.584 0.062 0.000 1.410 566 A CA 2.381 54.474 52.037 0.093 0.000 1.041 566 A CB -2.435 16.598 19.000 0.056 0.000 0.893 566 A HN 0.628 nan 8.150 nan 0.000 0.561 567 E N -3.467 116.756 120.200 0.039 0.000 2.626 567 E HA 0.079 4.428 4.350 -0.000 0.000 0.198 567 E C 0.187 176.755 176.600 -0.054 0.000 0.943 567 E CA 0.433 56.834 56.400 0.002 0.000 1.515 567 E CB 0.624 30.319 29.700 -0.009 0.000 1.677 567 E HN 0.412 nan 8.360 nan 0.000 0.897 568 T N 1.910 116.381 114.554 -0.139 0.000 2.933 568 T HA -0.073 4.277 4.350 -0.000 0.000 0.306 568 T C -0.220 174.290 174.700 -0.317 0.000 1.045 568 T CA 0.614 62.514 62.100 -0.333 0.000 1.143 568 T CB 0.355 68.764 68.868 -0.764 0.000 1.003 568 T HN 0.008 nan 8.240 nan 0.000 0.540 569 D N 2.332 122.594 120.400 -0.230 0.000 2.453 569 D HA 0.094 4.734 4.640 -0.000 0.000 0.223 569 D C 0.520 176.720 176.300 -0.167 0.000 1.183 569 D CA -0.224 53.703 54.000 -0.123 0.000 0.933 569 D CB 0.108 40.875 40.800 -0.056 0.000 1.038 569 D HN 0.516 nan 8.370 nan 0.000 0.513 570 Y N 1.325 121.626 120.300 0.001 0.000 2.207 570 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 570 Y C 2.755 178.656 175.900 0.001 0.000 1.156 570 Y CA 1.760 59.861 58.100 0.001 0.000 1.182 570 Y CB -0.526 37.934 38.460 0.000 0.000 0.979 570 Y HN 0.440 nan 8.280 nan 0.000 0.521 571 T N -1.449 113.185 114.554 0.133 0.000 2.737 571 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 571 T C 2.233 176.958 174.700 0.042 0.000 1.038 571 T CA 1.307 63.454 62.100 0.079 0.000 1.144 571 T CB -0.614 68.289 68.868 0.059 0.000 0.866 571 T HN 0.283 nan 8.240 nan 0.000 0.434 572 A N 1.127 123.958 122.820 0.019 0.000 1.917 572 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 572 A C 2.687 180.268 177.584 -0.004 0.000 1.182 572 A CA 2.187 54.224 52.037 -0.000 0.000 0.633 572 A CB -1.332 17.658 19.000 -0.017 0.000 0.819 572 A HN 0.493 nan 8.150 nan 0.000 0.448 573 V N -0.032 119.873 119.914 -0.015 0.000 2.287 573 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 573 V C 2.838 178.943 176.094 0.018 0.000 1.053 573 V CA 2.089 64.383 62.300 -0.011 0.000 1.027 573 V CB -1.673 30.139 31.823 -0.019 0.000 0.646 573 V HN 0.643 nan 8.190 nan 0.000 0.447 574 G N -1.443 107.381 108.800 0.040 0.000 2.476 574 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 574 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 574 G C 1.767 176.682 174.900 0.024 0.000 1.164 574 G CA 1.412 46.536 45.100 0.040 0.000 0.768 574 G HN 0.528 nan 8.290 nan 0.000 0.560 575 C N 0.591 119.903 119.300 0.019 0.000 2.435 575 C HA 0.268 4.728 4.460 -0.000 0.000 0.279 575 C C 3.469 178.464 174.990 0.009 0.000 1.321 575 C CA 0.887 59.913 59.018 0.013 0.000 1.752 575 C CB -0.828 26.919 27.740 0.011 0.000 1.959 575 C HN 0.570 nan 8.230 nan 0.000 0.500 576 A N 0.072 122.896 122.820 0.007 0.000 1.930 576 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 576 A C 2.248 179.835 177.584 0.006 0.000 1.176 576 A CA 1.623 53.663 52.037 0.004 0.000 0.632 576 A CB -0.784 18.215 19.000 -0.002 0.000 0.819 576 A HN 0.622 nan 8.150 nan 0.000 0.445 577 V N -1.645 118.275 119.914 0.010 0.000 2.759 577 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 577 V C 1.995 178.095 176.094 0.009 0.000 1.080 577 V CA 2.826 65.132 62.300 0.010 0.000 1.101 577 V CB -1.350 30.482 31.823 0.015 0.000 0.698 577 V HN 0.433 nan 8.190 nan 0.000 0.477 578 T N 0.994 115.554 114.554 0.010 0.000 2.701 578 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 578 T C 1.909 176.612 174.700 0.006 0.000 1.040 578 T CA 2.394 64.499 62.100 0.008 0.000 1.147 578 T CB -0.710 68.164 68.868 0.009 0.000 0.865 578 T HN 0.670 nan 8.240 nan 0.000 0.426 579 T N 2.380 116.937 114.554 0.006 0.000 2.653 579 T HA -0.128 4.221 4.350 -0.000 0.000 0.268 579 T C 1.932 176.634 174.700 0.004 0.000 1.035 579 T CA 1.344 63.447 62.100 0.005 0.000 1.154 579 T CB -0.556 68.314 68.868 0.005 0.000 0.862 579 T HN 0.327 nan 8.240 nan 0.000 0.441 580 I N 1.538 122.110 120.570 0.004 0.000 2.113 580 I HA -0.201 3.969 4.170 -0.000 0.000 0.238 580 I C 2.885 179.002 176.117 0.002 0.000 1.070 580 I CA 1.597 62.898 61.300 0.003 0.000 1.332 580 I CB -0.520 37.482 38.000 0.003 0.000 1.044 580 I HN 0.334 nan 8.210 nan 0.000 0.402 581 S N -0.612 115.089 115.700 0.003 0.000 2.382 581 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 581 S C 2.140 176.741 174.600 0.000 0.000 1.027 581 S CA 1.579 59.780 58.200 0.002 0.000 0.991 581 S CB -0.625 62.577 63.200 0.003 0.000 0.823 581 S HN 0.388 nan 8.310 nan 0.000 0.469 582 S N 1.995 117.696 115.700 0.001 0.000 2.368 582 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 582 S C 2.003 176.602 174.600 -0.002 0.000 1.029 582 S CA 1.114 59.314 58.200 -0.000 0.000 0.988 582 S CB -0.773 62.428 63.200 0.001 0.000 0.838 582 S HN 0.628 nan 8.310 nan 0.000 0.462 583 N N 1.238 119.936 118.700 -0.002 0.000 2.223 583 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 583 N C 1.745 177.250 175.510 -0.007 0.000 1.016 583 N CA 0.743 53.790 53.050 -0.005 0.000 0.863 583 N CB -0.328 38.157 38.487 -0.003 0.000 0.983 583 N HN 0.340 nan 8.380 nan 0.000 0.429 584 L N 1.431 122.651 121.223 -0.006 0.000 2.093 584 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 584 L C 1.905 178.771 176.870 -0.007 0.000 1.085 584 L CA 1.409 56.245 54.840 -0.007 0.000 0.755 584 L CB -1.094 40.962 42.059 -0.005 0.000 0.904 584 L HN 0.153 nan 8.230 nan 0.000 0.435 585 T N -0.281 114.270 114.554 -0.005 0.000 2.622 585 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 585 T C 1.688 176.385 174.700 -0.006 0.000 1.047 585 T CA 1.385 63.482 62.100 -0.005 0.000 1.159 585 T CB -0.089 68.777 68.868 -0.003 0.000 0.863 585 T HN 0.339 nan 8.240 nan 0.000 0.422 586 E N 1.043 121.238 120.200 -0.009 0.000 2.110 586 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 586 E C 2.122 178.712 176.600 -0.016 0.000 0.988 586 E CA 0.609 57.001 56.400 -0.013 0.000 0.804 586 E CB -0.461 29.229 29.700 -0.017 0.000 0.745 586 E HN 0.469 nan 8.360 nan 0.000 0.458 587 M N 0.798 120.387 119.600 -0.017 0.000 2.202 587 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 587 M C 1.914 178.205 176.300 -0.015 0.000 1.063 587 M CA 1.248 56.535 55.300 -0.021 0.000 1.097 587 M CB 0.060 32.647 32.600 -0.021 0.000 1.382 587 M HN -0.055 nan 8.290 nan 0.000 0.413 588 S N 0.335 116.030 115.700 -0.008 0.000 2.387 588 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 588 S C 1.692 176.296 174.600 0.005 0.000 1.026 588 S CA 0.796 58.995 58.200 -0.002 0.000 0.972 588 S CB -0.220 62.978 63.200 -0.003 0.000 0.814 588 S HN 0.550 nan 8.310 nan 0.000 0.477 589 R N 0.959 121.462 120.500 0.004 0.000 2.070 589 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 589 R C 2.695 179.003 176.300 0.013 0.000 1.138 589 R CA 1.366 57.473 56.100 0.012 0.000 0.936 589 R CB -1.199 29.106 30.300 0.008 0.000 0.839 589 R HN 0.465 nan 8.270 nan 0.000 0.429 590 G N 1.151 109.949 108.800 -0.004 0.000 2.529 590 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 590 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 590 G C 1.522 176.422 174.900 0.001 0.000 1.177 590 G CA 1.158 46.250 45.100 -0.013 0.000 0.773 590 G HN 0.187 nan 8.290 nan 0.000 0.573 591 V N 0.989 120.906 119.914 0.005 0.000 2.594 591 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 591 V C 2.838 178.970 176.094 0.064 0.000 1.069 591 V CA 2.060 64.373 62.300 0.021 0.000 1.082 591 V CB -0.233 31.599 31.823 0.015 0.000 0.680 591 V HN 0.402 nan 8.190 nan 0.000 0.469 592 K N -0.377 120.064 120.400 0.069 0.000 2.025 592 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 592 K C 2.130 178.813 176.600 0.138 0.000 1.049 592 K CA 1.217 57.576 56.287 0.120 0.000 0.933 592 K CB -0.609 31.943 32.500 0.087 0.000 0.714 592 K HN 0.310 nan 8.250 nan 0.000 0.438 593 L N 1.866 123.141 121.223 0.086 0.000 1.989 593 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 593 L C 2.276 179.174 176.870 0.046 0.000 1.071 593 L CA 1.400 56.284 54.840 0.074 0.000 0.749 593 L CB -0.774 41.312 42.059 0.045 0.000 0.890 593 L HN 0.084 nan 8.230 nan 0.000 0.431 594 L N -0.190 121.047 121.223 0.024 0.000 2.046 594 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 594 L C 2.485 179.354 176.870 -0.002 0.000 1.077 594 L CA 2.075 56.916 54.840 0.000 0.000 0.747 594 L CB -1.139 40.916 42.059 -0.007 0.000 0.896 594 L HN 0.324 nan 8.230 nan 0.000 0.432 595 A N -0.660 122.189 122.820 0.049 0.000 1.933 595 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 595 A C 2.464 179.947 177.584 -0.169 0.000 1.175 595 A CA 1.670 53.735 52.037 0.046 0.000 0.628 595 A CB -1.100 18.075 19.000 0.292 0.000 0.814 595 A HN 0.557 nan 8.150 nan 0.000 0.444 596 A N -0.032 122.752 122.820 -0.061 0.000 1.873 596 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 596 A C 2.191 179.653 177.584 -0.203 0.000 1.193 596 A CA 1.698 53.614 52.037 -0.202 0.000 0.629 596 A CB -0.727 18.302 19.000 0.047 0.000 0.826 596 A HN 0.480 nan 8.150 nan 0.000 0.447 597 L N -0.582 120.593 121.223 -0.081 0.000 2.046 597 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 597 L C 2.627 179.444 176.870 -0.088 0.000 1.077 597 L CA 1.066 55.875 54.840 -0.051 0.000 0.747 597 L CB -0.543 41.504 42.059 -0.020 0.000 0.896 597 L HN 0.400 nan 8.230 nan 0.000 0.432 598 L N -0.472 120.688 121.223 -0.105 0.000 1.989 598 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 598 L C 2.642 179.423 176.870 -0.148 0.000 1.071 598 L CA 1.487 56.267 54.840 -0.100 0.000 0.749 598 L CB -0.584 41.428 42.059 -0.079 0.000 0.890 598 L HN 0.283 nan 8.230 nan 0.000 0.431 599 E N 0.842 120.875 120.200 -0.278 0.000 2.038 599 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 599 E C 1.723 178.191 176.600 -0.220 0.000 1.000 599 E CA 1.924 58.117 56.400 -0.345 0.000 0.803 599 E CB -0.212 28.983 29.700 -0.841 0.000 0.750 599 E HN 0.372 nan 8.360 nan 0.000 0.448 600 D N 0.176 120.452 120.400 -0.207 0.000 2.158 600 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 600 D C 0.026 176.289 176.300 -0.062 0.000 0.995 600 D CA 1.514 55.450 54.000 -0.106 0.000 0.846 600 D CB -0.060 40.704 40.800 -0.061 0.000 0.941 600 D HN 0.499 nan 8.370 nan 0.000 0.456 601 E N -1.539 118.626 120.200 -0.059 0.000 2.490 601 E HA 0.447 4.797 4.350 -0.000 0.000 0.232 601 E C 1.095 177.674 176.600 -0.034 0.000 1.091 601 E CA -0.047 56.332 56.400 -0.034 0.000 1.050 601 E CB 0.459 30.148 29.700 -0.018 0.000 1.342 601 E HN 0.155 nan 8.360 nan 0.000 0.454 602 G N 2.286 111.066 108.800 -0.035 0.000 2.448 602 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.257 602 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.257 602 G C 0.775 175.656 174.900 -0.031 0.000 0.997 602 G CA 0.324 45.408 45.100 -0.027 0.000 0.635 602 G HN 0.767 nan 8.290 nan 0.000 0.556 603 G N -0.276 108.498 108.800 -0.043 0.000 2.631 603 G HA2 0.381 4.341 3.960 -0.000 0.000 0.271 603 G HA3 0.381 4.341 3.960 -0.000 0.000 0.271 603 G C -0.090 174.781 174.900 -0.048 0.000 1.302 603 G CA 0.488 45.564 45.100 -0.040 0.000 1.002 603 G HN 0.840 nan 8.290 nan 0.000 0.519 604 N N -1.495 117.187 118.700 -0.031 0.000 2.346 604 N HA 0.486 5.225 4.740 -0.000 0.000 0.289 604 N C 0.653 176.167 175.510 0.006 0.000 1.027 604 N CA 0.007 53.051 53.050 -0.010 0.000 0.864 604 N CB 1.798 40.298 38.487 0.022 0.000 1.370 604 N HN 0.419 nan 8.380 nan 0.000 0.481 605 G N 2.070 110.886 108.800 0.026 0.000 2.921 605 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.213 605 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.213 605 G C 1.161 176.225 174.900 0.274 0.000 1.143 605 G CA -0.044 45.127 45.100 0.119 0.000 0.764 605 G HN 0.506 nan 8.290 nan 0.000 0.542 606 R N 1.124 121.787 120.500 0.272 0.000 2.112 606 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 606 R C -0.283 176.076 176.300 0.100 0.000 1.137 606 R CA 1.751 57.959 56.100 0.180 0.000 0.944 606 R CB -1.631 28.745 30.300 0.126 0.000 0.857 606 R HN 0.282 nan 8.270 nan 0.000 0.435 607 P HA -0.158 nan 4.420 nan 0.000 0.215 607 P C 1.582 178.907 177.300 0.042 0.000 1.157 607 P CA 0.823 63.950 63.100 0.045 0.000 0.868 607 P CB -0.157 31.565 31.700 0.036 0.000 0.788 608 L N -0.774 120.481 121.223 0.053 0.000 1.963 608 L HA -0.206 4.133 4.340 -0.000 0.000 0.220 608 L C 2.167 179.066 176.870 0.048 0.000 1.076 608 L CA 2.052 56.919 54.840 0.046 0.000 0.772 608 L CB -1.654 40.441 42.059 0.059 0.000 0.892 608 L HN -0.126 nan 8.230 nan 0.000 0.435 609 L N -0.514 120.756 121.223 0.079 0.000 2.043 609 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 609 L C 2.681 179.560 176.870 0.014 0.000 1.075 609 L CA 1.743 56.610 54.840 0.045 0.000 0.752 609 L CB -1.306 40.772 42.059 0.032 0.000 0.891 609 L HN 0.524 nan 8.230 nan 0.000 0.432 610 Q N -1.611 118.200 119.800 0.019 0.000 2.079 610 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 610 Q C 2.187 178.189 176.000 0.003 0.000 0.974 610 Q CA 1.705 57.512 55.803 0.006 0.000 0.840 610 Q CB -0.006 28.738 28.738 0.010 0.000 0.898 610 Q HN 0.570 nan 8.270 nan 0.000 0.430 611 A N 0.582 123.406 122.820 0.007 0.000 1.929 611 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 611 A C 2.238 179.820 177.584 -0.004 0.000 1.176 611 A CA 1.371 53.408 52.037 0.000 0.000 0.628 611 A CB -0.618 18.382 19.000 0.000 0.000 0.816 611 A HN 0.429 nan 8.150 nan 0.000 0.444 612 A N -0.198 122.620 122.820 -0.003 0.000 1.917 612 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 612 A C 2.172 179.751 177.584 -0.008 0.000 1.182 612 A CA 1.907 53.940 52.037 -0.007 0.000 0.633 612 A CB -0.417 18.581 19.000 -0.003 0.000 0.819 612 A HN 0.403 nan 8.150 nan 0.000 0.448 613 K N -0.901 119.494 120.400 -0.008 0.000 2.026 613 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 613 K C 2.229 178.824 176.600 -0.008 0.000 1.048 613 K CA 1.214 57.495 56.287 -0.010 0.000 0.929 613 K CB -0.790 31.703 32.500 -0.013 0.000 0.713 613 K HN 0.465 nan 8.250 nan 0.000 0.439 614 G N 2.150 110.946 108.800 -0.006 0.000 2.574 614 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 614 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 614 G C 1.467 176.363 174.900 -0.005 0.000 1.173 614 G CA 1.221 46.318 45.100 -0.005 0.000 0.772 614 G HN 0.295 nan 8.290 nan 0.000 0.585 615 L N 1.421 122.640 121.223 -0.007 0.000 2.027 615 L HA 0.213 4.553 4.340 -0.000 0.000 0.206 615 L C 3.076 179.942 176.870 -0.006 0.000 1.074 615 L CA 2.232 57.067 54.840 -0.007 0.000 0.745 615 L CB -1.029 41.023 42.059 -0.011 0.000 0.898 615 L HN 0.264 nan 8.230 nan 0.000 0.433 616 A N -0.472 122.344 122.820 -0.007 0.000 1.940 616 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 616 A C 2.306 179.887 177.584 -0.005 0.000 1.176 616 A CA 1.687 53.720 52.037 -0.007 0.000 0.631 616 A CB -1.538 17.457 19.000 -0.008 0.000 0.814 616 A HN 0.556 nan 8.150 nan 0.000 0.446 617 G N -1.055 107.742 108.800 -0.005 0.000 2.430 617 G HA2 0.139 4.099 3.960 -0.000 0.000 0.216 617 G HA3 0.139 4.099 3.960 -0.000 0.000 0.216 617 G C 1.668 176.567 174.900 -0.002 0.000 1.146 617 G CA 1.157 46.255 45.100 -0.004 0.000 0.793 617 G HN 0.745 nan 8.290 nan 0.000 0.537 618 A N 0.414 123.233 122.820 -0.002 0.000 1.898 618 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 618 A C 2.555 180.139 177.584 -0.000 0.000 1.181 618 A CA 1.568 53.604 52.037 -0.001 0.000 0.620 618 A CB -0.705 18.295 19.000 -0.001 0.000 0.819 618 A HN 0.210 nan 8.150 nan 0.000 0.442 619 V N -0.192 119.721 119.914 -0.001 0.000 2.317 619 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 619 V C 2.804 178.899 176.094 0.001 0.000 1.065 619 V CA 2.486 64.786 62.300 -0.000 0.000 1.049 619 V CB -0.780 31.043 31.823 -0.001 0.000 0.651 619 V HN 0.577 nan 8.190 nan 0.000 0.450 620 S N -1.294 114.406 115.700 0.000 0.000 2.387 620 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 620 S C 2.022 176.623 174.600 0.002 0.000 1.026 620 S CA 1.256 59.456 58.200 0.001 0.000 0.972 620 S CB -0.231 62.968 63.200 -0.000 0.000 0.814 620 S HN 0.632 nan 8.310 nan 0.000 0.477 621 E N 1.457 121.658 120.200 0.002 0.000 2.110 621 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 621 E C 1.885 178.488 176.600 0.004 0.000 0.988 621 E CA 0.770 57.172 56.400 0.003 0.000 0.804 621 E CB -0.489 29.212 29.700 0.002 0.000 0.745 621 E HN 0.442 nan 8.360 nan 0.000 0.458 622 L N -0.284 120.942 121.223 0.004 0.000 2.005 622 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 622 L C 2.001 178.875 176.870 0.008 0.000 1.072 622 L CA 1.290 56.133 54.840 0.005 0.000 0.744 622 L CB -0.411 41.651 42.059 0.004 0.000 0.895 622 L HN 0.167 nan 8.230 nan 0.000 0.433 623 L N -0.176 121.051 121.223 0.008 0.000 2.265 623 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 623 L C 2.673 179.550 176.870 0.012 0.000 1.117 623 L CA 1.423 56.270 54.840 0.011 0.000 0.782 623 L CB -1.532 40.533 42.059 0.009 0.000 0.914 623 L HN 0.417 nan 8.230 nan 0.000 0.441 624 R N 0.008 120.513 120.500 0.009 0.000 2.061 624 R HA -0.146 4.193 4.340 -0.000 0.000 0.230 624 R C 2.538 178.845 176.300 0.013 0.000 1.140 624 R CA 1.788 57.894 56.100 0.010 0.000 0.940 624 R CB -0.095 30.209 30.300 0.007 0.000 0.839 624 R HN 0.469 nan 8.270 nan 0.000 0.429 625 S N -0.062 115.645 115.700 0.012 0.000 2.440 625 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 625 S C 1.814 176.426 174.600 0.019 0.000 1.010 625 S CA 1.118 59.326 58.200 0.014 0.000 0.972 625 S CB -0.083 63.123 63.200 0.010 0.000 0.774 625 S HN 0.421 nan 8.310 nan 0.000 0.501 626 A N 0.076 122.909 122.820 0.021 0.000 2.238 626 A HA 0.303 4.622 4.320 -0.000 0.000 0.208 626 A C 1.099 178.712 177.584 0.049 0.000 1.177 626 A CA -0.068 51.987 52.037 0.031 0.000 0.804 626 A CB -0.414 18.602 19.000 0.026 0.000 0.823 626 A HN 0.547 nan 8.150 nan 0.000 0.482 627 Q N 0.539 120.363 119.800 0.041 0.000 2.262 627 Q HA 0.177 4.517 4.340 -0.000 0.000 0.272 627 Q C -1.807 174.225 176.000 0.055 0.000 1.076 627 Q CA -1.611 54.218 55.803 0.043 0.000 0.905 627 Q CB 0.725 29.478 28.738 0.025 0.000 1.182 627 Q HN 0.141 nan 8.270 nan 0.000 0.390 628 P HA -0.233 nan 4.420 nan 0.000 0.219 628 P C -0.121 177.201 177.300 0.037 0.000 1.144 628 P CA 1.588 64.738 63.100 0.083 0.000 0.806 628 P CB 0.252 31.962 31.700 0.018 0.000 0.771 629 A N -1.769 121.062 122.820 0.019 0.000 2.307 629 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 629 A C 1.162 178.755 177.584 0.015 0.000 1.228 629 A CA 0.070 52.112 52.037 0.009 0.000 0.857 629 A CB -0.607 18.392 19.000 -0.000 0.000 0.897 629 A HN 0.110 nan 8.150 nan 0.000 0.495 630 S N 0.229 115.943 115.700 0.023 0.000 2.549 630 S HA 0.387 4.856 4.470 -0.000 0.000 0.283 630 S C 1.019 175.630 174.600 0.018 0.000 1.320 630 S CA 0.135 58.346 58.200 0.019 0.000 1.058 630 S CB 0.646 63.859 63.200 0.022 0.000 0.882 630 S HN 0.733 nan 8.310 nan 0.000 0.498 631 A N 4.700 127.528 122.820 0.013 0.000 2.426 631 A HA 0.227 4.547 4.320 -0.000 0.000 0.247 631 A C 0.954 178.545 177.584 0.013 0.000 1.389 631 A CA -0.125 51.919 52.037 0.012 0.000 1.129 631 A CB -0.789 18.216 19.000 0.008 0.000 0.928 631 A HN 0.942 nan 8.150 nan 0.000 0.557 632 E N -0.307 119.903 120.200 0.016 0.000 3.600 632 E HA -0.213 4.137 4.350 -0.000 0.000 0.319 632 E C -2.108 174.498 176.600 0.010 0.000 1.543 632 E CA 1.447 57.855 56.400 0.014 0.000 2.100 632 E CB -2.125 27.583 29.700 0.013 0.000 1.919 632 E HN 0.534 nan 8.360 nan 0.000 0.446 633 P HA 0.196 nan 4.420 nan 0.000 0.281 633 P C 0.496 177.800 177.300 0.007 0.000 1.249 633 P CA -0.301 62.803 63.100 0.008 0.000 0.810 633 P CB 0.732 32.435 31.700 0.006 0.000 1.008 634 R N 2.258 122.761 120.500 0.006 0.000 2.196 634 R HA -0.272 4.068 4.340 -0.000 0.000 0.259 634 R C 2.242 178.544 176.300 0.003 0.000 1.154 634 R CA 2.583 58.686 56.100 0.004 0.000 0.976 634 R CB -1.630 28.671 30.300 0.002 0.000 0.888 634 R HN 0.535 nan 8.270 nan 0.000 0.453 635 Q N -0.080 119.722 119.800 0.003 0.000 2.181 635 Q HA -0.195 4.145 4.340 -0.000 0.000 0.205 635 Q C 1.640 177.642 176.000 0.003 0.000 0.980 635 Q CA 2.261 58.065 55.803 0.002 0.000 0.862 635 Q CB -0.526 28.213 28.738 0.002 0.000 0.905 635 Q HN 0.560 nan 8.270 nan 0.000 0.429 636 N N -0.303 118.399 118.700 0.004 0.000 2.058 636 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 636 N C 1.666 177.179 175.510 0.004 0.000 1.037 636 N CA 1.706 54.758 53.050 0.004 0.000 0.848 636 N CB -0.457 38.033 38.487 0.005 0.000 1.021 636 N HN 0.434 nan 8.380 nan 0.000 0.422 637 L N -0.425 120.801 121.223 0.005 0.000 2.042 637 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 637 L C 1.769 178.640 176.870 0.002 0.000 1.076 637 L CA 1.027 55.869 54.840 0.004 0.000 0.749 637 L CB -0.307 41.755 42.059 0.005 0.000 0.893 637 L HN 0.248 nan 8.230 nan 0.000 0.432 638 L N -0.249 120.974 121.223 0.001 0.000 2.079 638 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 638 L C 2.545 179.415 176.870 0.001 0.000 1.081 638 L CA 1.770 56.609 54.840 -0.000 0.000 0.752 638 L CB -1.248 40.810 42.059 -0.001 0.000 0.896 638 L HN 0.468 nan 8.230 nan 0.000 0.433 639 Q N -1.262 118.539 119.800 0.001 0.000 2.230 639 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 639 Q C 2.111 178.112 176.000 0.002 0.000 0.963 639 Q CA 1.198 57.002 55.803 0.002 0.000 0.866 639 Q CB 0.177 28.916 28.738 0.002 0.000 0.931 639 Q HN 0.500 nan 8.270 nan 0.000 0.452 640 A N 0.664 123.485 122.820 0.002 0.000 1.854 640 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 640 A C 2.291 179.876 177.584 0.002 0.000 1.192 640 A CA 1.290 53.328 52.037 0.002 0.000 0.611 640 A CB -0.998 18.004 19.000 0.003 0.000 0.832 640 A HN 0.495 nan 8.150 nan 0.000 0.442 641 A N -0.249 122.571 122.820 0.001 0.000 1.903 641 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 641 A C 2.435 180.019 177.584 0.001 0.000 1.191 641 A CA 2.264 54.302 52.037 0.001 0.000 0.638 641 A CB -1.577 17.422 19.000 -0.000 0.000 0.823 641 A HN 0.872 nan 8.150 nan 0.000 0.451 642 G N -0.733 108.068 108.800 0.001 0.000 2.462 642 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 642 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 642 G C 1.387 176.288 174.900 0.002 0.000 1.121 642 G CA 1.095 46.196 45.100 0.002 0.000 0.758 642 G HN 0.750 nan 8.290 nan 0.000 0.559 643 N N -0.169 118.532 118.700 0.002 0.000 2.216 643 N HA -0.067 4.672 4.740 -0.000 0.000 0.183 643 N C 2.232 177.743 175.510 0.001 0.000 1.017 643 N CA 0.693 53.744 53.050 0.001 0.000 0.861 643 N CB -0.035 38.453 38.487 0.001 0.000 0.986 643 N HN 0.153 nan 8.380 nan 0.000 0.428 644 V N 1.316 121.231 119.914 0.001 0.000 2.222 644 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 644 V C 2.504 178.599 176.094 0.001 0.000 1.060 644 V CA 2.311 64.612 62.300 0.001 0.000 1.027 644 V CB -1.345 30.479 31.823 0.001 0.000 0.644 644 V HN 0.449 nan 8.190 nan 0.000 0.448 645 G N -1.239 107.563 108.800 0.003 0.000 2.440 645 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.218 645 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.218 645 G C 1.525 176.428 174.900 0.005 0.000 1.154 645 G CA 1.244 46.347 45.100 0.005 0.000 0.767 645 G HN 0.544 nan 8.290 nan 0.000 0.552 646 Q N 0.764 120.566 119.800 0.004 0.000 2.079 646 Q HA 0.172 4.512 4.340 -0.000 0.000 0.200 646 Q C 2.639 178.640 176.000 0.002 0.000 0.974 646 Q CA 1.972 57.778 55.803 0.004 0.000 0.840 646 Q CB -0.643 28.097 28.738 0.003 0.000 0.898 646 Q HN 0.358 nan 8.270 nan 0.000 0.430 647 A N -0.083 122.737 122.820 0.000 0.000 1.873 647 A HA -0.165 4.154 4.320 -0.000 0.000 0.215 647 A C 2.264 179.845 177.584 -0.005 0.000 1.186 647 A CA 1.939 53.975 52.037 -0.002 0.000 0.616 647 A CB -0.998 18.000 19.000 -0.003 0.000 0.823 647 A HN 0.582 nan 8.150 nan 0.000 0.442 648 S N 0.163 115.860 115.700 -0.004 0.000 2.374 648 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 648 S C 2.049 176.645 174.600 -0.007 0.000 1.037 648 S CA 1.357 59.552 58.200 -0.008 0.000 1.024 648 S CB -1.408 61.790 63.200 -0.003 0.000 0.861 648 S HN 0.762 nan 8.310 nan 0.000 0.456 649 G N 2.072 110.873 108.800 0.003 0.000 2.545 649 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 649 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 649 G C 1.325 176.227 174.900 0.003 0.000 1.218 649 G CA 1.036 46.141 45.100 0.008 0.000 0.787 649 G HN 0.636 nan 8.290 nan 0.000 0.571 650 E N 0.055 120.256 120.200 0.001 0.000 2.204 650 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 650 E C 2.372 178.968 176.600 -0.006 0.000 0.990 650 E CA 0.323 56.724 56.400 0.000 0.000 0.821 650 E CB -0.150 29.550 29.700 0.001 0.000 0.750 650 E HN 0.321 nan 8.360 nan 0.000 0.477 651 L N 0.775 121.989 121.223 -0.015 0.000 2.093 651 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 651 L C 1.838 178.677 176.870 -0.051 0.000 1.085 651 L CA 1.508 56.330 54.840 -0.030 0.000 0.755 651 L CB -0.355 41.681 42.059 -0.038 0.000 0.904 651 L HN 0.189 nan 8.230 nan 0.000 0.435 652 L N 0.054 121.246 121.223 -0.051 0.000 2.217 652 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 652 L C 2.428 179.289 176.870 -0.015 0.000 1.107 652 L CA 1.124 55.916 54.840 -0.079 0.000 0.783 652 L CB -0.963 41.082 42.059 -0.024 0.000 0.919 652 L HN 0.374 nan 8.230 nan 0.000 0.442 653 Q N -0.215 119.588 119.800 0.004 0.000 2.518 653 Q HA -0.080 4.260 4.340 -0.000 0.000 0.217 653 Q C 0.011 176.016 176.000 0.008 0.000 0.974 653 Q CA -0.126 55.688 55.803 0.017 0.000 0.971 653 Q CB -0.048 28.699 28.738 0.015 0.000 0.988 653 Q HN 0.421 nan 8.270 nan 0.000 0.536 654 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 654 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 654 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 654 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 654 Q HN 0.000 nan 8.270 nan 0.000 0.481