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 3ggq_1_A DATA FIRST_RESID 459 DATA SEQUENCE SRPFSVLRAN DVLWLSLTAA EYDQSTYGSS TGPVYVSDSV TLVNVATGAQ DATA SEQUENCE AVARSLDWTK VTLDGRPLST IQQHSKTFFV LPLRGKLSFW EAGTTKAGYP DATA SEQUENCE YNYNTTASDQ LLVENAAGHR VAISTYTTSL GAGPVSISAV AVLA 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 459 S HA 0.000 nan 4.470 nan 0.000 0.327 459 S C 0.000 174.577 174.600 -0.039 0.000 1.055 459 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 459 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 460 R N 0.327 120.812 120.500 -0.025 0.000 4.097 460 R HA -0.105 4.237 4.340 0.003 0.000 0.348 460 R C -2.852 173.436 176.300 -0.020 0.000 0.241 460 R CA 0.803 56.888 56.100 -0.025 0.000 1.138 460 R CB -1.849 28.428 30.300 -0.037 0.000 1.130 460 R HN 0.586 nan 8.270 nan 0.000 0.496 461 P HA 0.045 nan 4.420 nan 0.000 0.274 461 P C 0.522 177.824 177.300 0.003 0.000 1.260 461 P CA -0.073 63.030 63.100 0.005 0.000 0.793 461 P CB 0.093 31.789 31.700 -0.006 0.000 1.048 462 F N 1.344 121.246 119.950 -0.080 0.000 2.120 462 F HA -0.221 4.307 4.527 0.003 0.000 0.300 462 F C 2.304 178.031 175.800 -0.123 0.000 1.095 462 F CA 2.118 60.063 58.000 -0.092 0.000 1.249 462 F CB -0.727 38.205 39.000 -0.113 0.000 0.995 462 F HN 0.178 nan 8.300 nan 0.000 0.480 463 S N -0.545 115.094 115.700 -0.100 0.000 2.465 463 S HA -0.088 4.384 4.470 0.003 0.000 0.241 463 S C 0.743 175.203 174.600 -0.232 0.000 1.000 463 S CA 0.752 58.832 58.200 -0.200 0.000 0.964 463 S CB -0.485 62.631 63.200 -0.140 0.000 0.763 463 S HN 0.054 nan 8.310 nan 0.000 0.512 464 V N 3.360 123.149 119.914 -0.207 0.000 2.322 464 V HA 0.299 4.421 4.120 0.003 0.000 0.258 464 V C -0.171 175.799 176.094 -0.206 0.000 1.074 464 V CA -0.129 62.073 62.300 -0.163 0.000 0.909 464 V CB 0.001 31.762 31.823 -0.104 0.000 1.090 464 V HN 0.265 nan 8.190 nan 0.000 0.486 465 L N 5.646 126.746 121.223 -0.206 0.000 2.334 465 L HA 0.715 5.056 4.340 0.003 0.000 0.275 465 L C 0.249 177.057 176.870 -0.103 0.000 1.036 465 L CA -0.572 54.152 54.840 -0.194 0.000 0.807 465 L CB 1.638 43.573 42.059 -0.207 0.000 1.231 465 L HN 0.514 nan 8.230 nan 0.000 0.438 466 R N 0.832 121.285 120.500 -0.078 0.000 2.808 466 R HA 0.668 5.009 4.340 0.003 0.000 0.272 466 R C -0.862 175.424 176.300 -0.023 0.000 0.995 466 R CA -0.946 55.129 56.100 -0.041 0.000 0.917 466 R CB 1.894 32.173 30.300 -0.035 0.000 1.217 466 R HN 0.708 nan 8.270 nan 0.000 0.471 467 A N 1.569 124.384 122.820 -0.008 0.000 2.520 467 A HA 0.071 4.392 4.320 0.003 0.000 0.235 467 A C 0.345 177.934 177.584 0.008 0.000 1.065 467 A CA 0.315 52.355 52.037 0.005 0.000 0.764 467 A CB -0.072 18.933 19.000 0.009 0.000 1.002 467 A HN 0.967 nan 8.150 nan 0.000 0.502 468 N N -0.634 118.077 118.700 0.018 0.000 2.965 468 N HA -0.130 4.612 4.740 0.003 0.000 0.232 468 N C -0.557 174.970 175.510 0.028 0.000 0.913 468 N CA 1.416 54.481 53.050 0.025 0.000 0.981 468 N CB -1.249 37.250 38.487 0.021 0.000 1.077 468 N HN 0.818 nan 8.380 nan 0.000 0.589 469 D N 0.794 121.205 120.400 0.018 0.000 2.399 469 D HA 0.227 4.869 4.640 0.003 0.000 0.241 469 D C 0.254 176.585 176.300 0.052 0.000 1.133 469 D CA 0.244 54.257 54.000 0.020 0.000 0.890 469 D CB 1.162 41.951 40.800 -0.018 0.000 1.201 469 D HN -0.126 nan 8.370 nan 0.000 0.432 470 V N 4.078 124.040 119.914 0.081 0.000 2.334 470 V HA 0.253 4.375 4.120 0.003 0.000 0.281 470 V C 0.268 176.461 176.094 0.166 0.000 1.016 470 V CA -0.663 61.708 62.300 0.117 0.000 0.832 470 V CB 0.911 32.813 31.823 0.131 0.000 0.999 470 V HN 0.274 nan 8.190 nan 0.000 0.439 471 L N 4.013 125.338 121.223 0.170 0.000 2.289 471 L HA 0.479 4.821 4.340 0.003 0.000 0.285 471 L C -0.723 176.297 176.870 0.249 0.000 1.049 471 L CA -0.302 54.683 54.840 0.242 0.000 0.804 471 L CB 1.517 43.719 42.059 0.238 0.000 1.195 471 L HN 0.642 nan 8.230 nan 0.000 0.428 472 W N 5.205 126.586 121.300 0.136 0.000 2.314 472 W HA 0.540 5.201 4.660 0.003 0.000 0.310 472 W C -0.939 175.616 176.519 0.060 0.000 1.075 472 W CA -0.304 57.102 57.345 0.101 0.000 1.253 472 W CB 0.978 30.499 29.460 0.100 0.000 1.238 472 W HN 0.292 nan 8.180 nan 0.000 0.440 473 L N 5.094 126.316 121.223 -0.001 0.000 2.317 473 L HA 0.494 4.836 4.340 0.003 0.000 0.281 473 L C 0.078 176.933 176.870 -0.025 0.000 1.024 473 L CA -0.862 53.996 54.840 0.030 0.000 0.810 473 L CB 1.681 43.699 42.059 -0.069 0.000 1.240 473 L HN 0.212 nan 8.230 nan 0.000 0.427 474 S N 4.041 119.821 115.700 0.133 0.000 2.577 474 S HA 0.472 4.944 4.470 0.003 0.000 0.294 474 S C -0.426 174.183 174.600 0.014 0.000 1.161 474 S CA -0.488 57.787 58.200 0.125 0.000 1.143 474 S CB 0.585 63.928 63.200 0.239 0.000 0.991 474 S HN 0.290 nan 8.310 nan 0.000 0.475 475 L N 3.468 124.651 121.223 -0.068 0.000 2.315 475 L HA 0.322 4.663 4.340 0.003 0.000 0.278 475 L C 0.716 177.549 176.870 -0.062 0.000 1.088 475 L CA 0.121 54.919 54.840 -0.071 0.000 0.899 475 L CB 0.146 42.134 42.059 -0.118 0.000 1.277 475 L HN 0.414 nan 8.230 nan 0.000 0.431 476 T N 2.500 117.037 114.554 -0.028 0.000 2.884 476 T HA 0.392 4.744 4.350 0.003 0.000 0.298 476 T C 0.981 175.667 174.700 -0.024 0.000 0.998 476 T CA 0.328 62.417 62.100 -0.020 0.000 1.124 476 T CB 0.838 69.706 68.868 -0.001 0.000 0.931 476 T HN 0.768 nan 8.240 nan 0.000 0.531 477 A N 1.821 124.628 122.820 -0.022 0.000 2.640 477 A HA 0.012 4.333 4.320 0.003 0.000 0.300 477 A C 0.805 178.382 177.584 -0.011 0.000 1.499 477 A CA 0.382 52.412 52.037 -0.012 0.000 0.759 477 A CB -1.969 17.030 19.000 -0.003 0.000 1.048 477 A HN 1.374 nan 8.150 nan 0.000 0.450 478 A N -0.283 122.520 122.820 -0.027 0.000 2.366 478 A HA 0.585 4.907 4.320 0.003 0.000 0.249 478 A C 0.457 178.091 177.584 0.084 0.000 1.084 478 A CA 0.422 52.459 52.037 -0.001 0.000 0.794 478 A CB 0.274 19.246 19.000 -0.047 0.000 1.034 478 A HN 0.759 nan 8.150 nan 0.000 0.491 479 E N -0.693 119.595 120.200 0.147 0.000 2.317 479 E HA 0.308 4.660 4.350 0.003 0.000 0.270 479 E C -1.731 175.029 176.600 0.267 0.000 0.885 479 E CA -0.618 55.905 56.400 0.204 0.000 0.760 479 E CB 1.973 31.731 29.700 0.098 0.000 1.227 479 E HN 0.619 nan 8.360 nan 0.000 0.434 480 Y N 2.139 122.514 120.300 0.126 0.000 2.359 480 Y HA 0.161 4.713 4.550 0.004 0.000 0.330 480 Y C -0.520 175.315 175.900 -0.107 0.000 1.143 480 Y CA 0.455 58.464 58.100 -0.151 0.000 1.318 480 Y CB 0.722 39.095 38.460 -0.146 0.000 1.234 480 Y HN 0.371 nan 8.280 nan 0.000 0.522 481 D N 5.264 125.206 120.400 -0.763 0.000 2.890 481 D HA 0.142 4.784 4.640 0.003 0.000 0.233 481 D C -1.233 174.688 176.300 -0.632 0.000 1.306 481 D CA -0.428 53.283 54.000 -0.481 0.000 0.929 481 D CB 1.476 42.156 40.800 -0.200 0.000 1.512 481 D HN 0.822 nan 8.370 nan 0.000 0.568 482 Q N 1.637 121.174 119.800 -0.438 0.000 2.106 482 Q HA 0.302 4.643 4.340 0.003 0.000 0.273 482 Q C -0.079 175.807 176.000 -0.189 0.000 0.853 482 Q CA -0.412 55.189 55.803 -0.337 0.000 1.118 482 Q CB 0.465 29.051 28.738 -0.253 0.000 1.240 482 Q HN 0.234 nan 8.270 nan 0.000 0.445 483 S N -2.319 113.278 115.700 -0.172 0.000 2.874 483 S HA 0.110 4.581 4.470 0.003 0.000 0.271 483 S C 1.338 175.846 174.600 -0.153 0.000 1.061 483 S CA 0.626 58.758 58.200 -0.112 0.000 1.029 483 S CB 0.299 63.468 63.200 -0.052 0.000 0.925 483 S HN 0.161 nan 8.310 nan 0.000 0.459 484 T N 0.769 115.211 114.554 -0.188 0.000 3.146 484 T HA 0.314 4.665 4.350 0.003 0.000 0.235 484 T C 1.008 175.378 174.700 -0.551 0.000 0.985 484 T CA 0.728 62.640 62.100 -0.313 0.000 1.265 484 T CB -0.482 68.287 68.868 -0.165 0.000 0.946 484 T HN 0.328 nan 8.240 nan 0.000 0.418 485 Y N 1.550 121.697 120.300 -0.254 0.000 2.523 485 Y HA 0.433 4.984 4.550 0.003 0.000 0.279 485 Y C 1.563 177.246 175.900 -0.362 0.000 1.139 485 Y CA -0.030 57.914 58.100 -0.259 0.000 1.296 485 Y CB 0.199 38.571 38.460 -0.148 0.000 1.045 485 Y HN 0.292 nan 8.280 nan 0.000 0.538 486 G N -1.081 107.569 108.800 -0.250 0.000 3.105 486 G HA2 0.580 4.542 3.960 0.003 0.000 0.277 486 G HA3 0.580 4.542 3.960 0.003 0.000 0.277 486 G C -1.015 173.701 174.900 -0.307 0.000 1.375 486 G CA -0.233 44.684 45.100 -0.306 0.000 0.962 486 G HN 0.064 nan 8.290 nan 0.000 0.541 487 S N -2.350 113.174 115.700 -0.294 0.000 2.688 487 S HA 0.526 4.998 4.470 0.003 0.000 0.275 487 S C 0.918 175.386 174.600 -0.220 0.000 1.175 487 S CA 0.365 58.427 58.200 -0.230 0.000 0.818 487 S CB 1.188 64.268 63.200 -0.200 0.000 1.157 487 S HN 0.533 nan 8.310 nan 0.000 0.482 488 S N 1.007 116.618 115.700 -0.149 0.000 2.383 488 S HA -0.054 4.418 4.470 0.003 0.000 0.229 488 S C 1.523 176.039 174.600 -0.141 0.000 1.030 488 S CA 1.831 59.969 58.200 -0.104 0.000 1.002 488 S CB -0.721 62.448 63.200 -0.052 0.000 0.829 488 S HN 1.035 nan 8.310 nan 0.000 0.467 489 T N -1.533 112.881 114.554 -0.233 0.000 3.214 489 T HA 0.549 4.901 4.350 0.003 0.000 0.264 489 T C 0.402 174.543 174.700 -0.932 0.000 1.012 489 T CA 0.089 61.953 62.100 -0.394 0.000 0.901 489 T CB 0.643 69.407 68.868 -0.173 0.000 1.070 489 T HN 0.299 nan 8.240 nan 0.000 0.561 490 G N 2.029 110.371 108.800 -0.764 0.000 4.314 490 G HA2 0.442 4.404 3.960 0.003 0.000 0.249 490 G HA3 0.442 4.404 3.960 0.003 0.000 0.249 490 G C -3.462 171.190 174.900 -0.413 0.000 3.443 490 G CA -0.829 43.855 45.100 -0.692 0.000 0.602 490 G HN 0.149 nan 8.290 nan 0.000 0.241 491 P HA 0.600 nan 4.420 nan 0.000 0.274 491 P C 0.169 177.260 177.300 -0.349 0.000 1.237 491 P CA -0.470 62.401 63.100 -0.381 0.000 0.793 491 P CB 1.808 33.311 31.700 -0.328 0.000 0.977 492 V N -1.390 118.233 119.914 -0.483 0.000 3.206 492 V HA 0.583 4.705 4.120 0.003 0.000 0.305 492 V C -1.829 173.990 176.094 -0.458 0.000 1.257 492 V CA -0.886 61.194 62.300 -0.366 0.000 1.057 492 V CB 1.795 33.467 31.823 -0.252 0.000 1.075 492 V HN 0.237 nan 8.190 nan 0.000 0.443 493 Y N 0.820 121.005 120.300 -0.191 0.000 2.341 493 Y HA 0.818 5.370 4.550 0.003 0.000 0.337 493 Y C 0.057 175.847 175.900 -0.184 0.000 1.014 493 Y CA -0.562 57.453 58.100 -0.141 0.000 1.111 493 Y CB 1.924 40.305 38.460 -0.132 0.000 1.194 493 Y HN 0.745 nan 8.280 nan 0.000 0.462 494 V N 3.191 123.105 119.914 -0.000 0.000 2.789 494 V HA 0.817 4.938 4.120 0.003 0.000 0.311 494 V C -1.127 174.902 176.094 -0.109 0.000 1.073 494 V CA -0.316 61.908 62.300 -0.128 0.000 0.921 494 V CB 2.204 33.858 31.823 -0.281 0.000 1.009 494 V HN 0.726 nan 8.190 nan 0.000 0.426 495 S N 2.575 118.196 115.700 -0.132 0.000 2.546 495 S HA 0.560 5.032 4.470 0.003 0.000 0.274 495 S C -0.485 174.055 174.600 -0.100 0.000 1.121 495 S CA 0.040 58.183 58.200 -0.094 0.000 0.887 495 S CB 1.949 65.112 63.200 -0.062 0.000 1.094 495 S HN 1.024 nan 8.310 nan 0.000 0.474 496 D N 1.041 121.397 120.400 -0.072 0.000 2.395 496 D HA 0.244 4.886 4.640 0.003 0.000 0.213 496 D C -0.166 176.132 176.300 -0.004 0.000 1.110 496 D CA -0.180 53.792 54.000 -0.046 0.000 0.835 496 D CB 0.347 41.117 40.800 -0.050 0.000 0.965 496 D HN 0.180 nan 8.370 nan 0.000 0.505 497 S N 0.395 116.092 115.700 -0.005 0.000 2.080 497 S HA 0.406 4.878 4.470 0.003 0.000 0.162 497 S C -0.683 173.925 174.600 0.013 0.000 1.618 497 S CA -0.645 57.560 58.200 0.009 0.000 1.200 497 S CB 0.972 64.173 63.200 0.003 0.000 1.135 497 S HN 0.095 nan 8.310 nan 0.000 0.455 498 V N 2.685 122.618 119.914 0.032 0.000 2.495 498 V HA 0.653 4.774 4.120 0.003 0.000 0.298 498 V C 0.312 176.434 176.094 0.047 0.000 1.031 498 V CA -0.760 61.563 62.300 0.039 0.000 0.871 498 V CB 1.850 33.701 31.823 0.047 0.000 0.988 498 V HN 0.708 nan 8.190 nan 0.000 0.432 499 T N 3.059 117.636 114.554 0.037 0.000 2.856 499 T HA 0.874 5.226 4.350 0.003 0.000 0.283 499 T C -0.957 173.755 174.700 0.020 0.000 1.008 499 T CA -0.686 61.414 62.100 -0.000 0.000 0.997 499 T CB 1.618 70.485 68.868 -0.003 0.000 0.992 499 T HN 0.226 nan 8.240 nan 0.000 0.454 500 L N 2.148 123.312 121.223 -0.099 0.000 2.370 500 L HA 0.824 5.166 4.340 0.003 0.000 0.266 500 L C -0.643 176.140 176.870 -0.146 0.000 1.002 500 L CA -0.985 53.826 54.840 -0.049 0.000 0.818 500 L CB 2.305 44.350 42.059 -0.023 0.000 1.325 500 L HN 0.603 nan 8.230 nan 0.000 0.418 501 V N 1.249 121.257 119.914 0.157 0.000 2.686 501 V HA 0.427 4.548 4.120 0.003 0.000 0.306 501 V C -0.595 175.726 176.094 0.378 0.000 1.065 501 V CA -0.740 61.675 62.300 0.193 0.000 0.894 501 V CB 2.106 33.997 31.823 0.114 0.000 1.004 501 V HN 0.786 nan 8.190 nan 0.000 0.424 502 N N 3.592 122.537 118.700 0.410 0.000 2.439 502 N HA 0.135 4.876 4.740 0.003 0.000 0.243 502 N C 0.993 176.615 175.510 0.187 0.000 1.088 502 N CA 0.066 53.285 53.050 0.281 0.000 0.940 502 N CB 1.696 40.292 38.487 0.182 0.000 1.180 502 N HN 0.437 nan 8.380 nan 0.000 0.505 503 V N 4.209 124.240 119.914 0.195 0.000 2.250 503 V HA -0.330 3.792 4.120 0.003 0.000 0.250 503 V C 2.416 178.569 176.094 0.098 0.000 1.060 503 V CA 2.540 64.933 62.300 0.155 0.000 1.030 503 V CB -1.100 30.846 31.823 0.205 0.000 0.643 503 V HN 0.769 nan 8.190 nan 0.000 0.445 504 A N 0.406 123.279 122.820 0.088 0.000 1.933 504 A HA -0.213 4.109 4.320 0.003 0.000 0.218 504 A C 2.441 180.052 177.584 0.045 0.000 1.175 504 A CA 2.621 54.693 52.037 0.058 0.000 0.628 504 A CB -0.849 18.180 19.000 0.048 0.000 0.814 504 A HN 0.685 nan 8.150 nan 0.000 0.444 505 T N -5.162 109.423 114.554 0.050 0.000 3.051 505 T HA 0.385 4.736 4.350 0.003 0.000 0.255 505 T C 1.580 176.307 174.700 0.045 0.000 1.085 505 T CA 1.186 63.310 62.100 0.040 0.000 1.109 505 T CB 0.108 68.997 68.868 0.035 0.000 0.921 505 T HN 1.706 nan 8.240 nan 0.000 0.488 506 G N 1.507 110.343 108.800 0.059 0.000 2.199 506 G HA2 -0.095 3.867 3.960 0.003 0.000 0.254 506 G HA3 -0.095 3.867 3.960 0.003 0.000 0.254 506 G C 0.379 175.313 174.900 0.057 0.000 0.982 506 G CA 0.024 45.150 45.100 0.042 0.000 0.632 506 G HN 1.246 nan 8.290 nan 0.000 0.529 507 A N 0.231 123.113 122.820 0.102 0.000 2.462 507 A HA 0.631 4.953 4.320 0.003 0.000 0.243 507 A C 0.539 178.230 177.584 0.178 0.000 1.076 507 A CA 1.230 53.350 52.037 0.139 0.000 0.773 507 A CB 0.231 19.341 19.000 0.185 0.000 1.010 507 A HN 1.392 nan 8.150 nan 0.000 0.493 508 Q N 0.078 119.886 119.800 0.012 0.000 2.605 508 Q HA 0.852 5.194 4.340 0.003 0.000 0.296 508 Q C -0.876 174.856 176.000 -0.446 0.000 1.056 508 Q CA -0.782 54.877 55.803 -0.241 0.000 0.778 508 Q CB 2.056 30.702 28.738 -0.153 0.000 1.497 508 Q HN 1.568 nan 8.270 nan 0.000 0.443 509 A N 0.215 122.650 122.820 -0.643 0.000 2.586 509 A HA 0.611 4.933 4.320 0.003 0.000 0.291 509 A C -1.614 175.760 177.584 -0.350 0.000 1.062 509 A CA -0.621 51.108 52.037 -0.514 0.000 0.666 509 A CB 1.673 20.253 19.000 -0.700 0.000 1.281 509 A HN 0.427 nan 8.150 nan 0.000 0.421 510 V N 1.585 121.377 119.914 -0.203 0.000 2.398 510 V HA 0.531 4.653 4.120 0.003 0.000 0.286 510 V C 1.413 177.509 176.094 0.003 0.000 1.026 510 V CA 0.265 62.521 62.300 -0.074 0.000 0.868 510 V CB 0.909 32.710 31.823 -0.035 0.000 0.982 510 V HN 1.554 nan 8.190 nan 0.000 0.443 511 A N 4.792 127.703 122.820 0.152 0.000 1.908 511 A HA -0.188 4.133 4.320 0.003 0.000 0.218 511 A C 2.169 180.024 177.584 0.451 0.000 1.181 511 A CA 2.041 54.355 52.037 0.463 0.000 0.627 511 A CB -0.473 18.806 19.000 0.465 0.000 0.818 511 A HN 0.845 nan 8.150 nan 0.000 0.445 512 R N -0.011 120.661 120.500 0.286 0.000 2.159 512 R HA -0.131 4.211 4.340 0.003 0.000 0.237 512 R C 1.852 178.303 176.300 0.251 0.000 1.131 512 R CA 1.809 58.086 56.100 0.295 0.000 0.982 512 R CB -0.128 30.270 30.300 0.163 0.000 0.868 512 R HN 0.675 nan 8.270 nan 0.000 0.453 513 S N -0.912 114.863 115.700 0.125 0.000 2.559 513 S HA 0.102 4.573 4.470 0.003 0.000 0.226 513 S C 0.234 174.804 174.600 -0.051 0.000 1.000 513 S CA -0.727 57.503 58.200 0.050 0.000 0.948 513 S CB 0.245 63.452 63.200 0.012 0.000 0.870 513 S HN 0.143 nan 8.310 nan 0.000 0.497 514 L N 3.272 124.400 121.223 -0.159 0.000 2.380 514 L HA 0.474 4.816 4.340 0.003 0.000 0.273 514 L C -0.288 176.305 176.870 -0.461 0.000 1.138 514 L CA 0.104 54.688 54.840 -0.427 0.000 0.832 514 L CB 0.708 42.266 42.059 -0.834 0.000 1.124 514 L HN 0.070 nan 8.230 nan 0.000 0.454 515 D N 3.970 124.176 120.400 -0.324 0.000 2.416 515 D HA -0.018 4.624 4.640 0.003 0.000 0.240 515 D C 0.409 176.540 176.300 -0.282 0.000 1.250 515 D CA 0.019 53.910 54.000 -0.182 0.000 0.967 515 D CB 0.067 40.809 40.800 -0.096 0.000 1.059 515 D HN 0.567 nan 8.370 nan 0.000 0.512 516 W N 1.571 122.726 121.300 -0.242 0.000 2.468 516 W HA -0.132 4.529 4.660 0.002 0.000 0.262 516 W C 2.541 178.786 176.519 -0.455 0.000 1.241 516 W CA 1.214 58.295 57.345 -0.440 0.000 1.232 516 W CB -0.380 28.669 29.460 -0.685 0.000 1.124 516 W HN 0.442 nan 8.180 nan 0.000 0.597 517 T N -2.353 112.203 114.554 0.003 0.000 3.035 517 T HA -0.059 4.293 4.350 0.003 0.000 0.268 517 T C 1.465 176.156 174.700 -0.014 0.000 1.109 517 T CA 0.889 63.019 62.100 0.051 0.000 1.119 517 T CB -0.137 68.814 68.868 0.139 0.000 0.900 517 T HN 0.136 nan 8.240 nan 0.000 0.503 518 K N 0.599 120.961 120.400 -0.065 0.000 2.367 518 K HA 0.302 4.624 4.320 0.003 0.000 0.194 518 K C 0.072 176.609 176.600 -0.105 0.000 1.027 518 K CA -0.186 56.060 56.287 -0.069 0.000 1.075 518 K CB 0.543 33.002 32.500 -0.069 0.000 0.845 518 K HN 0.226 nan 8.250 nan 0.000 0.529 519 V N 2.645 122.465 119.914 -0.157 0.000 2.715 519 V HA 0.020 4.142 4.120 0.003 0.000 0.299 519 V C 0.470 176.501 176.094 -0.105 0.000 1.054 519 V CA 0.157 62.355 62.300 -0.169 0.000 1.077 519 V CB 1.089 32.781 31.823 -0.219 0.000 0.972 519 V HN 0.355 nan 8.190 nan 0.000 0.484 520 T N 3.069 117.565 114.554 -0.096 0.000 2.900 520 T HA 0.680 5.032 4.350 0.003 0.000 0.295 520 T C -1.088 173.575 174.700 -0.061 0.000 1.044 520 T CA -0.783 61.282 62.100 -0.058 0.000 0.995 520 T CB 1.730 70.570 68.868 -0.047 0.000 1.072 520 T HN 0.403 nan 8.240 nan 0.000 0.473 521 L N 2.504 123.709 121.223 -0.029 0.000 2.345 521 L HA 0.531 4.873 4.340 0.003 0.000 0.274 521 L C -0.548 176.312 176.870 -0.016 0.000 0.999 521 L CA 0.451 55.276 54.840 -0.025 0.000 0.849 521 L CB 0.164 42.224 42.059 0.002 0.000 1.220 521 L HN 0.859 nan 8.230 nan 0.000 0.422 522 D N 4.377 124.761 120.400 -0.025 0.000 2.746 522 D HA -0.183 4.459 4.640 0.003 0.000 0.236 522 D C 1.118 177.410 176.300 -0.013 0.000 1.129 522 D CA 1.463 55.453 54.000 -0.016 0.000 0.691 522 D CB -1.132 39.665 40.800 -0.005 0.000 1.077 522 D HN 1.197 nan 8.370 nan 0.000 0.432 523 G N -0.593 108.194 108.800 -0.021 0.000 2.212 523 G HA2 -0.383 3.579 3.960 0.003 0.000 0.266 523 G HA3 -0.383 3.579 3.960 0.003 0.000 0.266 523 G C 0.416 175.312 174.900 -0.007 0.000 0.978 523 G CA 0.688 45.778 45.100 -0.016 0.000 0.632 523 G HN 0.537 nan 8.290 nan 0.000 0.537 524 R N 0.544 121.043 120.500 -0.001 0.000 2.604 524 R HA 0.513 4.855 4.340 0.003 0.000 0.287 524 R C -2.617 173.693 176.300 0.016 0.000 0.970 524 R CA -2.047 54.060 56.100 0.011 0.000 0.946 524 R CB 1.351 31.662 30.300 0.019 0.000 1.127 524 R HN 0.052 nan 8.270 nan 0.000 0.473 525 P HA 0.010 nan 4.420 nan 0.000 0.270 525 P C -0.473 176.870 177.300 0.071 0.000 1.223 525 P CA -0.060 63.066 63.100 0.044 0.000 0.785 525 P CB 0.513 32.253 31.700 0.066 0.000 0.923 526 L N 1.016 122.293 121.223 0.090 0.000 2.426 526 L HA 0.118 4.460 4.340 0.003 0.000 0.271 526 L C 0.928 177.931 176.870 0.221 0.000 1.169 526 L CA 0.004 54.933 54.840 0.148 0.000 0.836 526 L CB 0.128 42.281 42.059 0.156 0.000 1.112 526 L HN 0.403 nan 8.230 nan 0.000 0.465 527 S N 0.792 116.597 115.700 0.174 0.000 2.593 527 S HA 0.374 4.846 4.470 0.003 0.000 0.269 527 S C 0.224 174.937 174.600 0.189 0.000 1.334 527 S CA -0.557 57.733 58.200 0.149 0.000 1.015 527 S CB 1.158 64.418 63.200 0.100 0.000 0.912 527 S HN 0.791 nan 8.310 nan 0.000 0.541 528 T N -1.003 113.624 114.554 0.121 0.000 2.865 528 T HA 0.819 5.171 4.350 0.003 0.000 0.294 528 T C -0.474 174.252 174.700 0.043 0.000 1.119 528 T CA -0.928 61.211 62.100 0.065 0.000 1.007 528 T CB 0.907 69.754 68.868 -0.035 0.000 1.225 528 T HN 0.694 nan 8.240 nan 0.000 0.515 529 I N -2.009 118.587 120.570 0.044 0.000 3.279 529 I HA 0.781 4.952 4.170 0.003 0.000 0.315 529 I C -1.556 174.611 176.117 0.083 0.000 1.187 529 I CA -1.421 59.910 61.300 0.050 0.000 0.953 529 I CB 2.437 40.460 38.000 0.039 0.000 1.279 529 I HN 0.823 nan 8.210 nan 0.000 0.465 530 Q N 1.558 121.403 119.800 0.075 0.000 2.304 530 Q HA 0.520 4.861 4.340 0.003 0.000 0.270 530 Q C -1.873 174.193 176.000 0.111 0.000 1.035 530 Q CA -0.527 55.336 55.803 0.099 0.000 0.781 530 Q CB 2.188 30.944 28.738 0.029 0.000 1.261 530 Q HN 0.692 nan 8.270 nan 0.000 0.444 531 Q N 2.440 122.365 119.800 0.208 0.000 2.285 531 Q HA 0.273 4.615 4.340 0.003 0.000 0.269 531 Q C -1.313 174.841 176.000 0.258 0.000 1.030 531 Q CA -0.871 55.031 55.803 0.165 0.000 0.788 531 Q CB 1.727 30.446 28.738 -0.031 0.000 1.266 531 Q HN 0.814 nan 8.270 nan 0.000 0.438 532 H N 0.581 119.631 119.070 -0.033 0.000 2.692 532 H HA -0.175 4.383 4.556 0.002 0.000 0.316 532 H C -0.121 175.167 175.328 -0.067 0.000 1.176 532 H CA 0.865 56.873 56.048 -0.067 0.000 1.142 532 H CB -1.824 27.868 29.762 -0.117 0.000 1.475 532 H HN 0.844 nan 8.280 nan 0.000 0.423 533 S N -2.136 113.574 115.700 0.016 0.000 3.445 533 S HA -0.260 4.212 4.470 0.003 0.000 0.319 533 S C 0.422 174.990 174.600 -0.053 0.000 1.209 533 S CA 1.613 59.796 58.200 -0.029 0.000 0.934 533 S CB -0.656 62.514 63.200 -0.051 0.000 0.999 533 S HN 0.688 nan 8.310 nan 0.000 0.582 534 K N 0.962 121.341 120.400 -0.035 0.000 2.324 534 K HA 0.528 4.849 4.320 0.003 0.000 0.253 534 K C -0.303 176.150 176.600 -0.244 0.000 0.932 534 K CA -0.589 55.579 56.287 -0.198 0.000 0.799 534 K CB 1.580 33.910 32.500 -0.283 0.000 1.154 534 K HN 0.013 nan 8.250 nan 0.000 0.425 535 T N 2.390 116.706 114.554 -0.398 0.000 2.845 535 T HA 0.444 4.795 4.350 0.003 0.000 0.288 535 T C -0.732 173.578 174.700 -0.649 0.000 0.980 535 T CA -0.189 61.695 62.100 -0.360 0.000 1.071 535 T CB 0.127 68.789 68.868 -0.344 0.000 0.941 535 T HN 0.242 nan 8.240 nan 0.000 0.487 536 F N 1.750 121.531 119.950 -0.282 0.000 2.529 536 F HA 0.527 5.055 4.527 0.001 0.000 0.320 536 F C -0.404 175.232 175.800 -0.272 0.000 1.118 536 F CA -1.267 56.575 58.000 -0.263 0.000 0.915 536 F CB 1.241 40.167 39.000 -0.124 0.000 1.161 536 F HN 0.439 nan 8.300 nan 0.000 0.445 537 F N 2.484 122.485 119.950 0.085 0.000 2.412 537 F HA 0.499 5.027 4.527 0.002 0.000 0.348 537 F C 0.142 175.979 175.800 0.061 0.000 1.102 537 F CA -0.805 57.224 58.000 0.049 0.000 1.196 537 F CB 0.793 39.783 39.000 -0.017 0.000 1.144 537 F HN -0.014 nan 8.300 nan 0.000 0.541 538 V N 5.107 125.171 119.914 0.251 0.000 2.459 538 V HA 0.381 4.503 4.120 0.003 0.000 0.295 538 V C -0.240 175.934 176.094 0.134 0.000 1.029 538 V CA -0.792 61.596 62.300 0.147 0.000 0.874 538 V CB 1.755 33.637 31.823 0.097 0.000 0.985 538 V HN 0.518 nan 8.190 nan 0.000 0.438 539 L N 7.033 128.319 121.223 0.104 0.000 2.337 539 L HA 0.433 4.774 4.340 0.003 0.000 0.269 539 L C -2.529 174.381 176.870 0.067 0.000 1.018 539 L CA -1.565 53.331 54.840 0.094 0.000 0.876 539 L CB 2.090 44.216 42.059 0.112 0.000 1.236 539 L HN 0.443 nan 8.230 nan 0.000 0.436 540 P HA 0.199 nan 4.420 nan 0.000 0.268 540 P C -0.677 176.651 177.300 0.047 0.000 1.205 540 P CA 0.195 63.323 63.100 0.046 0.000 0.771 540 P CB 0.806 32.531 31.700 0.042 0.000 0.858 541 L N 2.658 123.908 121.223 0.046 0.000 2.235 541 L HA 0.617 4.959 4.340 0.003 0.000 0.260 541 L C 0.540 177.439 176.870 0.048 0.000 1.025 541 L CA -1.134 53.736 54.840 0.050 0.000 0.836 541 L CB 1.524 43.617 42.059 0.057 0.000 1.395 541 L HN 0.161 nan 8.230 nan 0.000 0.443 542 R N -0.077 120.454 120.500 0.051 0.000 2.437 542 R HA 0.628 4.969 4.340 0.003 0.000 0.310 542 R C -0.162 176.173 176.300 0.058 0.000 0.955 542 R CA -0.126 56.003 56.100 0.049 0.000 0.851 542 R CB 1.683 32.010 30.300 0.044 0.000 1.161 542 R HN 0.870 nan 8.270 nan 0.000 0.446 543 G N 2.449 111.284 108.800 0.057 0.000 2.782 543 G HA2 -0.224 3.738 3.960 0.003 0.000 0.228 543 G HA3 -0.224 3.738 3.960 0.003 0.000 0.228 543 G C -0.980 173.971 174.900 0.084 0.000 1.372 543 G CA -0.872 44.267 45.100 0.066 0.000 0.862 543 G HN 0.354 nan 8.290 nan 0.000 0.547 544 K N -0.368 120.092 120.400 0.101 0.000 2.218 544 K HA 0.463 4.785 4.320 0.003 0.000 0.276 544 K C 0.487 177.182 176.600 0.159 0.000 1.022 544 K CA -0.889 55.481 56.287 0.137 0.000 0.946 544 K CB 1.492 34.086 32.500 0.157 0.000 1.000 544 K HN 0.696 nan 8.250 nan 0.000 0.468 545 L N 1.665 122.999 121.223 0.186 0.000 2.462 545 L HA 0.022 4.363 4.340 0.003 0.000 0.272 545 L C 0.205 177.263 176.870 0.315 0.000 1.166 545 L CA 0.632 55.592 54.840 0.200 0.000 0.880 545 L CB 0.662 42.812 42.059 0.151 0.000 1.142 545 L HN 0.557 nan 8.230 nan 0.000 0.473 546 S N 6.106 121.967 115.700 0.269 0.000 2.439 546 S HA 0.603 5.074 4.470 0.003 0.000 0.282 546 S C -0.632 174.242 174.600 0.456 0.000 1.170 546 S CA -0.530 57.869 58.200 0.331 0.000 1.054 546 S CB -0.488 62.883 63.200 0.285 0.000 0.956 546 S HN 0.498 nan 8.310 nan 0.000 0.490 547 F N 3.247 123.343 119.950 0.243 0.000 2.626 547 F HA 0.953 5.482 4.527 0.003 0.000 0.311 547 F C -1.275 174.669 175.800 0.240 0.000 1.088 547 F CA -1.356 56.656 58.000 0.019 0.000 0.949 547 F CB 0.749 39.667 39.000 -0.136 0.000 1.322 547 F HN 0.654 nan 8.300 nan 0.000 0.461 548 W N 0.724 122.041 121.300 0.029 0.000 2.989 548 W HA 0.498 5.160 4.660 0.003 0.000 0.344 548 W C -1.935 174.576 176.519 -0.013 0.000 1.233 548 W CA -1.233 56.069 57.345 -0.072 0.000 1.187 548 W CB 0.777 30.192 29.460 -0.076 0.000 1.443 548 W HN 0.933 nan 8.180 nan 0.000 0.573 549 E N 1.913 122.179 120.200 0.110 0.000 2.299 549 E HA 0.411 4.763 4.350 0.003 0.000 0.272 549 E C 0.526 177.202 176.600 0.127 0.000 1.043 549 E CA -0.123 56.293 56.400 0.027 0.000 0.895 549 E CB 0.876 30.604 29.700 0.045 0.000 1.011 549 E HN 0.680 nan 8.360 nan 0.000 0.432 550 A N 3.512 126.333 122.820 0.001 0.000 2.587 550 A HA 0.283 4.605 4.320 0.003 0.000 0.233 550 A C 1.290 178.989 177.584 0.191 0.000 1.049 550 A CA 0.767 52.876 52.037 0.120 0.000 0.754 550 A CB -0.306 18.734 19.000 0.067 0.000 0.977 550 A HN 1.111 nan 8.150 nan 0.000 0.509 551 G N 1.028 109.984 108.800 0.260 0.000 2.155 551 G HA2 -0.065 3.897 3.960 0.003 0.000 0.257 551 G HA3 -0.065 3.897 3.960 0.003 0.000 0.257 551 G C 0.541 175.534 174.900 0.156 0.000 0.983 551 G CA 1.344 46.552 45.100 0.180 0.000 0.676 551 G HN 2.644 nan 8.290 nan 0.000 0.528 552 T N -4.689 109.992 114.554 0.211 0.000 2.696 552 T HA 0.707 5.058 4.350 0.003 0.000 0.291 552 T C 0.660 175.425 174.700 0.107 0.000 1.095 552 T CA 0.865 63.047 62.100 0.138 0.000 1.026 552 T CB 1.565 70.506 68.868 0.122 0.000 1.390 552 T HN 1.085 nan 8.240 nan 0.000 0.513 553 T N -2.354 112.220 114.554 0.033 0.000 3.252 553 T HA 0.355 4.706 4.350 0.003 0.000 0.286 553 T C 0.181 174.880 174.700 -0.001 0.000 1.013 553 T CA -0.508 61.560 62.100 -0.054 0.000 0.914 553 T CB -0.330 68.492 68.868 -0.076 0.000 1.131 553 T HN 0.687 nan 8.240 nan 0.000 0.529 554 K N 2.262 122.704 120.400 0.070 0.000 2.292 554 K HA 0.623 4.944 4.320 0.003 0.000 0.290 554 K C -0.060 176.595 176.600 0.093 0.000 1.083 554 K CA -0.380 55.946 56.287 0.065 0.000 0.918 554 K CB 0.268 32.807 32.500 0.065 0.000 1.089 554 K HN 0.426 nan 8.250 nan 0.000 0.473 555 A N 3.244 126.090 122.820 0.044 0.000 2.293 555 A HA 0.619 4.941 4.320 0.003 0.000 0.302 555 A C 0.205 177.715 177.584 -0.123 0.000 1.119 555 A CA -0.384 51.651 52.037 -0.004 0.000 0.823 555 A CB 1.164 20.154 19.000 -0.017 0.000 1.097 555 A HN 0.824 nan 8.150 nan 0.000 0.491 556 G N -0.833 107.654 108.800 -0.521 0.000 2.552 556 G HA2 0.649 4.611 3.960 0.003 0.000 0.324 556 G HA3 0.649 4.611 3.960 0.003 0.000 0.324 556 G C -0.981 173.527 174.900 -0.653 0.000 1.217 556 G CA -0.485 44.120 45.100 -0.826 0.000 0.989 556 G HN 1.170 nan 8.290 nan 0.000 0.490 557 Y N -1.910 118.277 120.300 -0.189 0.000 2.544 557 Y HA 0.706 5.258 4.550 0.003 0.000 0.342 557 Y C -2.727 173.451 175.900 0.464 0.000 1.062 557 Y CA -3.032 55.138 58.100 0.116 0.000 1.023 557 Y CB 1.212 39.707 38.460 0.058 0.000 1.308 557 Y HN 0.481 nan 8.280 nan 0.000 0.457 558 P HA -0.009 nan 4.420 nan 0.000 0.275 558 P C 0.160 177.779 177.300 0.532 0.000 1.266 558 P CA 0.007 63.408 63.100 0.502 0.000 0.793 558 P CB 1.425 33.350 31.700 0.375 0.000 1.074 559 Y N 1.958 122.444 120.300 0.310 0.000 2.114 559 Y HA -0.161 4.391 4.550 0.003 0.000 0.284 559 Y C 1.032 176.987 175.900 0.093 0.000 1.143 559 Y CA 1.785 60.077 58.100 0.319 0.000 1.135 559 Y CB -0.885 37.673 38.460 0.162 0.000 0.980 559 Y HN 0.354 nan 8.280 nan 0.000 0.499 560 N N 0.638 119.370 118.700 0.054 0.000 3.331 560 N HA 0.041 4.782 4.740 0.003 0.000 0.303 560 N C -0.169 175.268 175.510 -0.122 0.000 1.326 560 N CA -0.015 52.931 53.050 -0.172 0.000 1.207 560 N CB -0.257 38.236 38.487 0.010 0.000 1.477 560 N HN 0.468 nan 8.380 nan 0.000 0.541 561 Y N -0.499 119.796 120.300 -0.009 0.000 2.574 561 Y HA 0.024 4.576 4.550 0.004 0.000 0.294 561 Y C 0.626 176.495 175.900 -0.052 0.000 1.142 561 Y CA 0.068 58.173 58.100 0.008 0.000 1.314 561 Y CB -0.398 38.056 38.460 -0.010 0.000 0.991 561 Y HN 0.220 nan 8.280 nan 0.000 0.555 562 N N 0.200 118.904 118.700 0.008 0.000 2.517 562 N HA 0.125 4.866 4.740 0.003 0.000 0.285 562 N C -0.639 174.854 175.510 -0.028 0.000 1.528 562 N CA 0.279 53.358 53.050 0.047 0.000 0.892 562 N CB -0.231 38.314 38.487 0.097 0.000 1.356 562 N HN 0.337 nan 8.380 nan 0.000 0.495 563 T N -3.739 110.798 114.554 -0.028 0.000 2.907 563 T HA 0.424 4.776 4.350 0.003 0.000 0.290 563 T C 0.851 175.558 174.700 0.011 0.000 1.066 563 T CA -0.356 61.733 62.100 -0.019 0.000 1.012 563 T CB 1.429 70.279 68.868 -0.029 0.000 1.184 563 T HN 0.084 nan 8.240 nan 0.000 0.522 564 T N -1.428 113.134 114.554 0.013 0.000 3.169 564 T HA 0.455 4.807 4.350 0.003 0.000 0.250 564 T C 0.882 175.599 174.700 0.028 0.000 1.111 564 T CA -0.118 61.995 62.100 0.022 0.000 1.010 564 T CB -0.642 68.236 68.868 0.017 0.000 0.984 564 T HN 0.996 nan 8.240 nan 0.000 0.537 565 A N 1.367 124.205 122.820 0.030 0.000 2.440 565 A HA 0.585 4.907 4.320 0.003 0.000 0.251 565 A C 0.588 178.201 177.584 0.048 0.000 1.089 565 A CA -0.511 51.547 52.037 0.035 0.000 0.779 565 A CB 0.230 19.252 19.000 0.036 0.000 1.022 565 A HN 0.408 nan 8.150 nan 0.000 0.492 566 S N 1.342 117.070 115.700 0.046 0.000 2.617 566 S HA 0.254 4.726 4.470 0.003 0.000 0.269 566 S C 0.139 174.775 174.600 0.059 0.000 1.292 566 S CA -0.591 57.642 58.200 0.055 0.000 1.010 566 S CB 0.497 63.726 63.200 0.048 0.000 0.944 566 S HN 0.779 nan 8.310 nan 0.000 0.536 567 D N 1.120 121.562 120.400 0.070 0.000 2.447 567 D HA 0.354 4.995 4.640 0.003 0.000 0.265 567 D C 0.221 176.547 176.300 0.044 0.000 1.250 567 D CA -0.121 53.918 54.000 0.065 0.000 1.046 567 D CB 0.530 41.380 40.800 0.084 0.000 1.095 567 D HN 0.637 nan 8.370 nan 0.000 0.555 568 Q N -0.783 119.034 119.800 0.027 0.000 2.462 568 Q HA 0.621 4.962 4.340 0.003 0.000 0.285 568 Q C -1.560 174.440 176.000 -0.000 0.000 1.035 568 Q CA -0.878 54.936 55.803 0.018 0.000 0.799 568 Q CB 1.437 30.181 28.738 0.009 0.000 1.452 568 Q HN 0.275 nan 8.270 nan 0.000 0.404 569 L N 1.849 123.081 121.223 0.014 0.000 2.329 569 L HA 0.584 4.925 4.340 0.003 0.000 0.279 569 L C -0.880 175.997 176.870 0.012 0.000 1.014 569 L CA -0.918 53.925 54.840 0.004 0.000 0.814 569 L CB 1.527 43.608 42.059 0.037 0.000 1.257 569 L HN 0.528 nan 8.230 nan 0.000 0.424 570 L N 3.945 125.162 121.223 -0.011 0.000 2.333 570 L HA 0.580 4.922 4.340 0.003 0.000 0.280 570 L C -0.852 176.074 176.870 0.094 0.000 1.004 570 L CA -0.764 54.096 54.840 0.033 0.000 0.820 570 L CB 2.175 44.172 42.059 -0.104 0.000 1.247 570 L HN 0.264 nan 8.230 nan 0.000 0.416 571 V N 2.526 122.511 119.914 0.119 0.000 2.409 571 V HA 0.245 4.366 4.120 0.003 0.000 0.291 571 V C 0.055 176.176 176.094 0.045 0.000 1.020 571 V CA -0.713 61.562 62.300 -0.040 0.000 0.848 571 V CB 1.723 33.251 31.823 -0.492 0.000 0.990 571 V HN 0.731 nan 8.190 nan 0.000 0.430 572 E N 3.775 123.961 120.200 -0.024 0.000 2.338 572 E HA 0.090 4.442 4.350 0.003 0.000 0.272 572 E C -0.037 176.388 176.600 -0.291 0.000 1.029 572 E CA -0.351 55.790 56.400 -0.432 0.000 0.872 572 E CB 0.585 30.045 29.700 -0.399 0.000 1.015 572 E HN 0.657 nan 8.360 nan 0.000 0.417 573 N N 3.118 121.539 118.700 -0.465 0.000 3.083 573 N HA 0.316 5.057 4.740 0.003 0.000 0.260 573 N C -1.761 173.573 175.510 -0.294 0.000 1.163 573 N CA 0.006 52.935 53.050 -0.201 0.000 1.060 573 N CB 0.453 38.664 38.487 -0.459 0.000 1.345 573 N HN 0.532 nan 8.380 nan 0.000 0.515 574 A N 0.642 123.159 122.820 -0.506 0.000 2.586 574 A HA 0.767 5.088 4.320 0.003 0.000 0.290 574 A C -0.908 176.368 177.584 -0.513 0.000 1.086 574 A CA -0.588 51.221 52.037 -0.381 0.000 0.665 574 A CB 0.083 18.913 19.000 -0.283 0.000 1.279 574 A HN 0.494 nan 8.150 nan 0.000 0.423 575 A N -0.492 122.173 122.820 -0.258 0.000 2.584 575 A HA 0.478 4.800 4.320 0.003 0.000 0.239 575 A C 1.733 179.215 177.584 -0.170 0.000 1.043 575 A CA 1.500 53.435 52.037 -0.169 0.000 0.756 575 A CB -0.824 18.134 19.000 -0.069 0.000 0.963 575 A HN 2.888 nan 8.150 nan 0.000 0.511 576 G N 1.127 109.874 108.800 -0.090 0.000 2.284 576 G HA2 -0.236 3.725 3.960 0.003 0.000 0.230 576 G HA3 -0.236 3.725 3.960 0.003 0.000 0.230 576 G C 0.413 175.323 174.900 0.017 0.000 1.021 576 G CA 0.427 45.511 45.100 -0.025 0.000 0.619 576 G HN 1.866 nan 8.290 nan 0.000 0.510 577 H N 1.409 120.475 119.070 -0.005 0.000 2.394 577 H HA -0.143 4.414 4.556 0.002 0.000 0.322 577 H C 1.117 176.394 175.328 -0.085 0.000 1.012 577 H CA 1.496 57.510 56.048 -0.057 0.000 1.084 577 H CB -0.791 28.988 29.762 0.027 0.000 1.597 577 H HN 0.739 nan 8.280 nan 0.000 0.375 578 R N 0.022 120.480 120.500 -0.070 0.000 2.623 578 R HA 0.276 4.617 4.340 0.003 0.000 0.271 578 R C 0.340 176.586 176.300 -0.090 0.000 1.043 578 R CA -0.139 55.881 56.100 -0.133 0.000 1.083 578 R CB 0.910 30.994 30.300 -0.360 0.000 0.974 578 R HN -0.010 nan 8.270 nan 0.000 0.436 579 V N 2.045 121.906 119.914 -0.089 0.000 2.459 579 V HA 0.579 4.700 4.120 0.003 0.000 0.295 579 V C -0.163 175.872 176.094 -0.098 0.000 1.029 579 V CA -0.699 61.563 62.300 -0.063 0.000 0.874 579 V CB 1.633 33.435 31.823 -0.036 0.000 0.985 579 V HN 0.907 nan 8.190 nan 0.000 0.438 580 A N 6.244 129.015 122.820 -0.082 0.000 2.355 580 A HA 0.950 5.272 4.320 0.003 0.000 0.317 580 A C -0.706 176.797 177.584 -0.135 0.000 1.094 580 A CA -0.606 51.359 52.037 -0.120 0.000 0.764 580 A CB 1.209 20.139 19.000 -0.116 0.000 1.230 580 A HN 0.985 nan 8.150 nan 0.000 0.448 581 I N -0.319 120.148 120.570 -0.172 0.000 2.646 581 I HA 0.704 4.876 4.170 0.003 0.000 0.299 581 I C 0.065 176.054 176.117 -0.214 0.000 1.036 581 I CA -0.653 60.514 61.300 -0.221 0.000 1.074 581 I CB 2.128 39.901 38.000 -0.378 0.000 1.258 581 I HN 0.459 nan 8.210 nan 0.000 0.430 582 S N 3.008 118.623 115.700 -0.142 0.000 2.562 582 S HA 0.388 4.860 4.470 0.003 0.000 0.281 582 S C -0.149 174.479 174.600 0.046 0.000 1.333 582 S CA 0.183 58.357 58.200 -0.042 0.000 1.052 582 S CB 0.293 63.525 63.200 0.053 0.000 0.884 582 S HN 0.890 nan 8.310 nan 0.000 0.506 583 T N 3.594 118.214 114.554 0.110 0.000 2.982 583 T HA 0.343 4.695 4.350 0.003 0.000 0.321 583 T C -0.063 174.818 174.700 0.301 0.000 1.229 583 T CA -0.576 61.677 62.100 0.256 0.000 1.044 583 T CB 1.004 69.980 68.868 0.179 0.000 1.184 583 T HN 0.698 nan 8.240 nan 0.000 0.477 584 Y N 3.695 124.134 120.300 0.232 0.000 2.220 584 Y HA 0.292 4.844 4.550 0.002 0.000 0.291 584 Y C 1.272 177.343 175.900 0.285 0.000 1.129 584 Y CA 1.901 60.206 58.100 0.341 0.000 1.161 584 Y CB 0.154 38.913 38.460 0.499 0.000 0.997 584 Y HN 0.721 nan 8.280 nan 0.000 0.522 585 T N -2.296 112.309 114.554 0.085 0.000 2.612 585 T HA 0.196 4.548 4.350 0.003 0.000 0.296 585 T C -0.363 174.240 174.700 -0.162 0.000 1.148 585 T CA -0.052 62.011 62.100 -0.062 0.000 1.077 585 T CB 0.735 69.566 68.868 -0.062 0.000 1.591 585 T HN 0.058 nan 8.240 nan 0.000 0.479 586 T N 1.101 115.406 114.554 -0.414 0.000 3.624 586 T HA 0.216 4.567 4.350 0.003 0.000 0.231 586 T C 1.643 176.331 174.700 -0.020 0.000 0.865 586 T CA 0.425 62.316 62.100 -0.349 0.000 0.926 586 T CB -0.963 67.618 68.868 -0.478 0.000 1.189 586 T HN 0.584 nan 8.240 nan 0.000 0.640 587 S N 1.431 117.159 115.700 0.046 0.000 2.400 587 S HA -0.030 4.442 4.470 0.003 0.000 0.232 587 S C 1.352 176.012 174.600 0.101 0.000 1.025 587 S CA 0.537 58.769 58.200 0.053 0.000 0.993 587 S CB -0.562 62.558 63.200 -0.134 0.000 0.808 587 S HN 0.655 nan 8.310 nan 0.000 0.478 588 L N 1.558 122.897 121.223 0.193 0.000 3.017 588 L HA 0.472 4.813 4.340 0.003 0.000 0.255 588 L C 1.030 177.955 176.870 0.090 0.000 1.247 588 L CA -0.075 54.810 54.840 0.076 0.000 1.038 588 L CB -0.415 41.585 42.059 -0.098 0.000 1.380 588 L HN 0.582 nan 8.230 nan 0.000 0.548 589 G N 0.203 109.074 108.800 0.119 0.000 2.756 589 G HA2 -0.141 3.821 3.960 0.003 0.000 0.678 589 G HA3 -0.141 3.821 3.960 0.003 0.000 0.678 589 G C 0.486 175.473 174.900 0.146 0.000 1.349 589 G CA -0.260 44.889 45.100 0.081 0.000 0.847 589 G HN 0.176 nan 8.290 nan 0.000 0.548 590 A N -0.538 122.331 122.820 0.082 0.000 2.123 590 A HA 0.547 4.869 4.320 0.003 0.000 0.214 590 A C 1.882 179.594 177.584 0.213 0.000 1.152 590 A CA 1.965 54.076 52.037 0.124 0.000 0.728 590 A CB -0.027 19.005 19.000 0.053 0.000 0.814 590 A HN 2.414 nan 8.150 nan 0.000 0.464 591 G N 0.527 109.417 108.800 0.151 0.000 4.904 591 G HA2 0.416 4.377 3.960 0.003 0.000 0.265 591 G HA3 0.416 4.377 3.960 0.003 0.000 0.265 591 G C -2.401 172.537 174.900 0.064 0.000 1.227 591 G CA -0.654 44.518 45.100 0.119 0.000 0.926 591 G HN 0.187 nan 8.290 nan 0.000 0.581 592 P HA -0.006 nan 4.420 nan 0.000 0.229 592 P C 0.527 177.779 177.300 -0.079 0.000 1.485 592 P CA 0.209 63.258 63.100 -0.084 0.000 1.217 592 P CB 0.130 31.632 31.700 -0.330 0.000 1.852 593 V N 2.164 122.061 119.914 -0.029 0.000 2.506 593 V HA -0.065 4.057 4.120 0.003 0.000 0.296 593 V C 0.778 176.847 176.094 -0.041 0.000 1.004 593 V CA 0.601 62.886 62.300 -0.023 0.000 1.150 593 V CB -1.437 30.384 31.823 -0.003 0.000 0.911 593 V HN 0.676 nan 8.190 nan 0.000 0.476 594 S N 3.790 119.456 115.700 -0.056 0.000 3.131 594 S HA -0.114 4.358 4.470 0.003 0.000 0.767 594 S C -0.593 173.936 174.600 -0.119 0.000 0.744 594 S CA -0.260 57.902 58.200 -0.064 0.000 1.466 594 S CB -0.901 62.288 63.200 -0.019 0.000 1.035 594 S HN 0.638 nan 8.310 nan 0.000 0.730 595 I N 2.627 123.091 120.570 -0.177 0.000 2.569 595 I HA 0.529 4.701 4.170 0.003 0.000 0.296 595 I C 0.294 176.173 176.117 -0.396 0.000 1.028 595 I CA -0.463 60.670 61.300 -0.278 0.000 1.082 595 I CB 2.266 40.105 38.000 -0.269 0.000 1.264 595 I HN 0.530 nan 8.210 nan 0.000 0.429 596 S N 3.611 118.851 115.700 -0.767 0.000 2.537 596 S HA 0.898 5.370 4.470 0.003 0.000 0.301 596 S C -0.678 172.991 174.600 -1.552 0.000 1.092 596 S CA -0.565 56.967 58.200 -1.114 0.000 1.048 596 S CB 1.986 64.519 63.200 -1.112 0.000 1.053 596 S HN 0.720 nan 8.310 nan 0.000 0.501 597 A N 1.841 123.883 122.820 -1.298 0.000 2.594 597 A HA 0.765 5.087 4.320 0.003 0.000 0.295 597 A C -1.666 175.530 177.584 -0.647 0.000 1.071 597 A CA -0.557 50.984 52.037 -0.827 0.000 0.685 597 A CB 1.271 20.036 19.000 -0.392 0.000 1.285 597 A HN 0.591 nan 8.150 nan 0.000 0.405 598 V N 0.989 120.759 119.914 -0.241 0.000 2.483 598 V HA 0.746 4.868 4.120 0.003 0.000 0.297 598 V C 0.194 176.303 176.094 0.025 0.000 1.027 598 V CA -0.004 62.237 62.300 -0.099 0.000 0.855 598 V CB 1.425 33.272 31.823 0.040 0.000 0.995 598 V HN 1.551 nan 8.190 nan 0.000 0.424 599 A N 4.700 127.546 122.820 0.042 0.000 2.355 599 A HA 0.887 5.209 4.320 0.003 0.000 0.317 599 A C -0.943 176.689 177.584 0.081 0.000 1.094 599 A CA -0.576 51.501 52.037 0.066 0.000 0.764 599 A CB 1.807 20.842 19.000 0.058 0.000 1.230 599 A HN 0.654 nan 8.150 nan 0.000 0.448 600 V N 3.882 123.841 119.914 0.075 0.000 2.347 600 V HA 0.281 4.403 4.120 0.003 0.000 0.280 600 V C 0.041 176.170 176.094 0.058 0.000 1.021 600 V CA -0.345 61.996 62.300 0.069 0.000 0.847 600 V CB 0.982 32.844 31.823 0.065 0.000 0.990 600 V HN 0.772 nan 8.190 nan 0.000 0.444 601 L N 4.310 125.563 121.223 0.051 0.000 2.416 601 L HA 0.497 4.839 4.340 0.003 0.000 0.272 601 L C 0.979 177.870 176.870 0.035 0.000 1.161 601 L CA 0.155 55.020 54.840 0.042 0.000 0.845 601 L CB 0.544 42.620 42.059 0.028 0.000 1.119 601 L HN 0.768 nan 8.230 nan 0.000 0.464 602 A N 0.000 122.841 122.820 0.036 0.000 2.254 602 A HA 0.000 4.322 4.320 0.003 0.000 0.244 602 A CA 0.000 52.056 52.037 0.031 0.000 0.836 602 A CB 0.000 19.020 19.000 0.033 0.000 0.831 602 A HN 0.000 nan 8.150 nan 0.000 0.486