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 1gzx_1_D DATA FIRST_RESID 544 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 544 V HA 0.000 nan 4.120 nan 0.000 0.244 544 V C 0.000 176.009 176.094 -0.141 0.000 1.182 544 V CA 0.000 62.170 62.300 -0.217 0.000 1.235 544 V CB 0.000 31.740 31.823 -0.139 0.000 1.184 545 H N 6.267 125.318 119.070 -0.031 0.000 2.914 545 H HA 0.507 5.064 4.556 0.001 0.000 0.264 545 H C -0.443 174.863 175.328 -0.037 0.000 1.433 545 H CA -0.290 55.739 56.048 -0.031 0.000 1.342 545 H CB 0.649 30.397 29.762 -0.022 0.000 1.582 545 H HN 0.273 nan 8.280 nan 0.000 0.525 546 L N 1.695 122.945 121.223 0.045 0.000 2.331 546 L HA 0.243 4.584 4.340 0.002 0.000 0.275 546 L C 0.922 177.794 176.870 0.002 0.000 1.022 546 L CA -0.341 54.497 54.840 -0.004 0.000 0.812 546 L CB 1.867 43.893 42.059 -0.054 0.000 1.257 546 L HN 0.378 nan 8.230 nan 0.000 0.435 547 T N 3.347 117.896 114.554 -0.008 0.000 2.860 547 T HA 0.164 4.515 4.350 0.002 0.000 0.299 547 T C -1.889 172.796 174.700 -0.025 0.000 1.045 547 T CA -0.580 61.511 62.100 -0.014 0.000 1.071 547 T CB 0.933 69.791 68.868 -0.016 0.000 0.985 547 T HN 0.452 nan 8.240 nan 0.000 0.537 548 P HA 0.119 nan 4.420 nan 0.000 0.245 548 P C 1.005 178.290 177.300 -0.026 0.000 1.206 548 P CA 0.343 63.426 63.100 -0.027 0.000 0.781 548 P CB 0.340 32.026 31.700 -0.023 0.000 0.994 549 E N 0.023 120.209 120.200 -0.023 0.000 2.318 549 E HA -0.034 4.317 4.350 0.002 0.000 0.193 549 E C 1.572 178.156 176.600 -0.027 0.000 0.998 549 E CA 0.736 57.124 56.400 -0.020 0.000 0.859 549 E CB 0.020 29.711 29.700 -0.015 0.000 0.812 549 E HN 0.457 nan 8.360 nan 0.000 0.492 550 E N 0.597 120.775 120.200 -0.036 0.000 2.140 550 E HA 0.005 4.356 4.350 0.002 0.000 0.191 550 E C 1.837 178.391 176.600 -0.077 0.000 0.973 550 E CA 0.331 56.699 56.400 -0.053 0.000 0.829 550 E CB 0.180 29.846 29.700 -0.057 0.000 0.781 550 E HN 0.068 nan 8.360 nan 0.000 0.466 551 K N 0.822 121.182 120.400 -0.067 0.000 2.148 551 K HA -0.083 4.239 4.320 0.002 0.000 0.204 551 K C 2.410 178.975 176.600 -0.058 0.000 1.050 551 K CA 1.459 57.699 56.287 -0.079 0.000 0.942 551 K CB -0.044 32.416 32.500 -0.067 0.000 0.724 551 K HN 0.042 nan 8.250 nan 0.000 0.446 552 S N 0.707 116.386 115.700 -0.035 0.000 2.414 552 S HA 0.008 4.479 4.470 0.002 0.000 0.227 552 S C 2.250 176.850 174.600 -0.000 0.000 1.022 552 S CA 0.645 58.837 58.200 -0.013 0.000 0.958 552 S CB 0.000 63.195 63.200 -0.008 0.000 0.797 552 S HN 0.251 nan 8.310 nan 0.000 0.493 553 A N 1.405 124.219 122.820 -0.010 0.000 1.968 553 A HA 0.185 4.507 4.320 0.002 0.000 0.217 553 A C 2.329 179.947 177.584 0.056 0.000 1.169 553 A CA 1.274 53.321 52.037 0.017 0.000 0.638 553 A CB -0.922 18.079 19.000 0.002 0.000 0.812 553 A HN 0.422 nan 8.150 nan 0.000 0.446 554 V N -0.581 119.308 119.914 -0.043 0.000 2.270 554 V HA -0.222 3.900 4.120 0.002 0.000 0.245 554 V C 2.751 178.910 176.094 0.108 0.000 1.043 554 V CA 2.529 64.723 62.300 -0.177 0.000 1.014 554 V CB -1.220 30.332 31.823 -0.452 0.000 0.645 554 V HN 0.566 nan 8.190 nan 0.000 0.447 555 T N 0.276 114.865 114.554 0.059 0.000 2.652 555 T HA -0.233 4.119 4.350 0.002 0.000 0.267 555 T C 2.038 176.838 174.700 0.167 0.000 1.039 555 T CA 1.958 64.126 62.100 0.114 0.000 1.153 555 T CB -0.515 68.373 68.868 0.033 0.000 0.863 555 T HN 0.574 nan 8.240 nan 0.000 0.428 556 A N 1.673 124.562 122.820 0.115 0.000 1.865 556 A HA -0.060 4.261 4.320 0.002 0.000 0.217 556 A C 2.313 179.953 177.584 0.094 0.000 1.191 556 A CA 1.313 53.404 52.037 0.091 0.000 0.623 556 A CB -0.966 18.066 19.000 0.054 0.000 0.826 556 A HN 0.419 nan 8.150 nan 0.000 0.444 557 L N -1.167 120.124 121.223 0.114 0.000 2.017 557 L HA -0.171 4.170 4.340 0.002 0.000 0.208 557 L C 2.327 179.260 176.870 0.105 0.000 1.073 557 L CA 2.069 56.900 54.840 -0.016 0.000 0.745 557 L CB -1.080 41.031 42.059 0.088 0.000 0.894 557 L HN 0.792 nan 8.230 nan 0.000 0.432 558 W N 0.718 122.098 121.300 0.132 0.000 2.364 558 W HA -0.161 4.501 4.660 0.003 0.000 0.281 558 W C 1.783 178.375 176.519 0.121 0.000 1.219 558 W CA 1.064 58.515 57.345 0.177 0.000 1.220 558 W CB -0.111 29.479 29.460 0.216 0.000 1.127 558 W HN 0.339 nan 8.180 nan 0.000 0.556 559 G N 0.130 109.039 108.800 0.182 0.000 2.744 559 G HA2 -0.175 3.786 3.960 0.002 0.000 0.211 559 G HA3 -0.175 3.786 3.960 0.002 0.000 0.211 559 G C 1.400 176.312 174.900 0.020 0.000 1.143 559 G CA 0.266 45.414 45.100 0.081 0.000 0.788 559 G HN 0.208 nan 8.290 nan 0.000 0.534 560 K N -0.250 120.166 120.400 0.026 0.000 2.353 560 K HA 0.214 4.535 4.320 0.002 0.000 0.195 560 K C 0.090 176.766 176.600 0.127 0.000 1.031 560 K CA -0.227 56.122 56.287 0.103 0.000 1.079 560 K CB 1.184 33.786 32.500 0.171 0.000 0.857 560 K HN 0.080 nan 8.250 nan 0.000 0.535 561 V N 3.251 123.129 119.914 -0.059 0.000 2.470 561 V HA -0.011 4.110 4.120 0.002 0.000 0.276 561 V C 0.228 176.144 176.094 -0.296 0.000 1.040 561 V CA -0.477 61.661 62.300 -0.269 0.000 1.008 561 V CB 0.685 32.006 31.823 -0.838 0.000 0.990 561 V HN 0.247 nan 8.190 nan 0.000 0.477 562 N N 5.118 123.662 118.700 -0.259 0.000 2.448 562 N HA 0.065 4.806 4.740 0.002 0.000 0.250 562 N C 0.753 176.124 175.510 -0.232 0.000 1.136 562 N CA 0.148 53.078 53.050 -0.200 0.000 0.953 562 N CB 1.518 39.914 38.487 -0.151 0.000 1.251 562 N HN 0.447 nan 8.380 nan 0.000 0.502 563 V N 3.475 123.270 119.914 -0.199 0.000 2.490 563 V HA -0.226 3.895 4.120 0.002 0.000 0.250 563 V C 1.107 177.143 176.094 -0.097 0.000 1.061 563 V CA 1.695 63.905 62.300 -0.151 0.000 1.064 563 V CB -0.201 31.578 31.823 -0.073 0.000 0.670 563 V HN 0.578 nan 8.190 nan 0.000 0.461 564 D N -0.231 120.121 120.400 -0.080 0.000 2.078 564 D HA -0.166 4.476 4.640 0.002 0.000 0.193 564 D C 2.203 178.466 176.300 -0.062 0.000 0.990 564 D CA 1.667 55.635 54.000 -0.054 0.000 0.827 564 D CB -0.197 40.578 40.800 -0.042 0.000 0.975 564 D HN 0.557 nan 8.370 nan 0.000 0.451 565 E N 0.275 120.428 120.200 -0.078 0.000 2.031 565 E HA -0.108 4.243 4.350 0.002 0.000 0.193 565 E C 2.308 178.843 176.600 -0.109 0.000 0.994 565 E CA 0.768 57.129 56.400 -0.064 0.000 0.800 565 E CB -0.152 29.528 29.700 -0.034 0.000 0.752 565 E HN 0.075 nan 8.360 nan 0.000 0.447 566 V N 1.146 120.927 119.914 -0.223 0.000 2.427 566 V HA -0.163 3.959 4.120 0.002 0.000 0.248 566 V C 2.316 178.331 176.094 -0.133 0.000 1.051 566 V CA 1.982 64.127 62.300 -0.258 0.000 1.048 566 V CB -0.752 30.826 31.823 -0.408 0.000 0.666 566 V HN 0.422 nan 8.190 nan 0.000 0.456 567 G N -0.366 108.379 108.800 -0.092 0.000 2.421 567 G HA2 -0.062 3.899 3.960 0.002 0.000 0.217 567 G HA3 -0.062 3.899 3.960 0.002 0.000 0.217 567 G C 1.571 176.443 174.900 -0.046 0.000 1.143 567 G CA 0.801 45.867 45.100 -0.057 0.000 0.784 567 G HN 0.568 nan 8.290 nan 0.000 0.541 568 G N 0.367 109.144 108.800 -0.039 0.000 2.394 568 G HA2 -0.077 3.885 3.960 0.002 0.000 0.214 568 G HA3 -0.077 3.885 3.960 0.002 0.000 0.214 568 G C 1.579 176.466 174.900 -0.022 0.000 1.176 568 G CA 0.797 45.884 45.100 -0.022 0.000 0.786 568 G HN 0.367 nan 8.290 nan 0.000 0.533 569 E N 0.700 120.889 120.200 -0.018 0.000 2.051 569 E HA -0.120 4.231 4.350 0.002 0.000 0.192 569 E C 2.958 179.543 176.600 -0.025 0.000 0.991 569 E CA 1.080 57.478 56.400 -0.003 0.000 0.799 569 E CB -0.238 29.488 29.700 0.044 0.000 0.748 569 E HN 0.351 nan 8.360 nan 0.000 0.449 570 A N 1.040 123.834 122.820 -0.042 0.000 1.873 570 A HA -0.158 4.164 4.320 0.002 0.000 0.215 570 A C 2.194 179.750 177.584 -0.045 0.000 1.186 570 A CA 1.008 53.016 52.037 -0.050 0.000 0.616 570 A CB -0.580 18.376 19.000 -0.073 0.000 0.823 570 A HN 0.188 nan 8.150 nan 0.000 0.442 571 L N 0.009 121.201 121.223 -0.052 0.000 2.005 571 L HA -0.002 4.340 4.340 0.002 0.000 0.207 571 L C 2.564 179.382 176.870 -0.087 0.000 1.072 571 L CA 2.174 56.969 54.840 -0.075 0.000 0.744 571 L CB -1.268 40.748 42.059 -0.070 0.000 0.895 571 L HN 0.361 nan 8.230 nan 0.000 0.433 572 G N -0.337 108.426 108.800 -0.062 0.000 2.586 572 G HA2 -0.343 3.618 3.960 0.002 0.000 0.218 572 G HA3 -0.343 3.618 3.960 0.002 0.000 0.218 572 G C 1.607 176.466 174.900 -0.069 0.000 1.216 572 G CA 1.125 46.191 45.100 -0.058 0.000 0.786 572 G HN 0.468 nan 8.290 nan 0.000 0.583 573 R N -0.091 120.370 120.500 -0.065 0.000 2.237 573 R HA 0.085 4.426 4.340 0.002 0.000 0.219 573 R C 2.399 178.648 176.300 -0.085 0.000 1.080 573 R CA 0.730 56.779 56.100 -0.085 0.000 0.995 573 R CB -0.405 29.845 30.300 -0.084 0.000 0.875 573 R HN 0.396 nan 8.270 nan 0.000 0.462 574 L N 0.700 121.897 121.223 -0.042 0.000 2.027 574 L HA -0.110 4.231 4.340 0.002 0.000 0.206 574 L C 1.797 178.637 176.870 -0.050 0.000 1.074 574 L CA 1.593 56.447 54.840 0.024 0.000 0.745 574 L CB -0.282 41.796 42.059 0.031 0.000 0.898 574 L HN 0.034 nan 8.230 nan 0.000 0.433 575 L N -1.197 119.975 121.223 -0.085 0.000 2.131 575 L HA -0.123 4.219 4.340 0.002 0.000 0.210 575 L C 2.395 179.195 176.870 -0.118 0.000 1.092 575 L CA 1.226 56.013 54.840 -0.088 0.000 0.759 575 L CB -0.963 41.042 42.059 -0.089 0.000 0.903 575 L HN 0.119 nan 8.230 nan 0.000 0.435 576 V N -1.781 118.051 119.914 -0.137 0.000 2.379 576 V HA -0.133 3.988 4.120 0.002 0.000 0.243 576 V C 2.289 178.233 176.094 -0.250 0.000 1.035 576 V CA 1.050 63.261 62.300 -0.149 0.000 1.035 576 V CB 0.059 31.811 31.823 -0.117 0.000 0.673 576 V HN 0.182 nan 8.190 nan 0.000 0.457 577 V N -1.219 118.454 119.914 -0.402 0.000 2.453 577 V HA -0.113 4.009 4.120 0.002 0.000 0.247 577 V C 0.851 176.289 176.094 -1.093 0.000 1.048 577 V CA 1.308 63.166 62.300 -0.737 0.000 1.049 577 V CB -0.609 30.728 31.823 -0.809 0.000 0.672 577 V HN 0.636 nan 8.190 nan 0.000 0.457 578 Y N -0.069 119.974 120.300 -0.428 0.000 2.638 578 Y HA 0.416 4.968 4.550 0.003 0.000 0.367 578 Y C -1.783 173.566 175.900 -0.919 0.000 1.001 578 Y CA -3.210 54.263 58.100 -1.045 0.000 1.133 578 Y CB -0.032 37.743 38.460 -1.141 0.000 1.199 578 Y HN 0.159 nan 8.280 nan 0.000 0.642 579 P HA -0.203 nan 4.420 nan 0.000 0.220 579 P C 1.030 178.341 177.300 0.018 0.000 1.144 579 P CA 1.635 64.677 63.100 -0.095 0.000 0.800 579 P CB -0.103 31.628 31.700 0.052 0.000 0.772 580 W N 0.414 121.770 121.300 0.093 0.000 3.077 580 W HA 0.082 4.743 4.660 0.003 0.000 0.245 580 W C 1.201 177.759 176.519 0.064 0.000 1.316 580 W CA 1.018 58.390 57.345 0.046 0.000 1.537 580 W CB -2.091 27.384 29.460 0.026 0.000 1.131 580 W HN -0.078 nan 8.180 nan 0.000 0.695 581 T N -2.165 112.301 114.554 -0.148 0.000 3.118 581 T HA -0.061 4.290 4.350 0.002 0.000 0.260 581 T C 1.419 176.311 174.700 0.321 0.000 1.139 581 T CA 0.908 63.118 62.100 0.184 0.000 1.085 581 T CB -0.353 68.578 68.868 0.106 0.000 0.934 581 T HN 0.453 nan 8.240 nan 0.000 0.518 582 Q N 1.302 121.191 119.800 0.149 0.000 2.369 582 Q HA -0.029 4.312 4.340 0.002 0.000 0.206 582 Q C 2.458 178.488 176.000 0.050 0.000 0.963 582 Q CA 0.821 56.724 55.803 0.167 0.000 0.894 582 Q CB -0.310 28.481 28.738 0.087 0.000 0.965 582 Q HN 0.735 nan 8.270 nan 0.000 0.475 583 R N -0.004 120.424 120.500 -0.121 0.000 2.249 583 R HA -0.111 4.230 4.340 0.002 0.000 0.230 583 R C 1.225 177.311 176.300 -0.356 0.000 1.121 583 R CA 1.272 57.206 56.100 -0.276 0.000 0.997 583 R CB -0.439 29.609 30.300 -0.420 0.000 0.867 583 R HN 0.232 nan 8.270 nan 0.000 0.465 584 F N -0.219 119.575 119.950 -0.260 0.000 2.473 584 F HA 0.182 4.710 4.527 0.001 0.000 0.294 584 F C 0.983 176.195 175.800 -0.980 0.000 1.103 584 F CA 0.336 57.960 58.000 -0.627 0.000 1.442 584 F CB 0.257 38.758 39.000 -0.831 0.000 1.097 584 F HN -0.114 nan 8.300 nan 0.000 0.547 585 F N -0.530 119.334 119.950 -0.143 0.000 2.668 585 F HA 0.193 4.721 4.527 0.002 0.000 0.301 585 F C 1.557 177.208 175.800 -0.249 0.000 1.106 585 F CA -0.320 57.378 58.000 -0.503 0.000 1.289 585 F CB -0.338 38.276 39.000 -0.642 0.000 1.006 585 F HN -0.136 nan 8.300 nan 0.000 0.535 586 E N 0.810 121.016 120.200 0.011 0.000 2.108 586 E HA -0.298 4.054 4.350 0.002 0.000 0.203 586 E C 2.264 178.948 176.600 0.139 0.000 1.022 586 E CA 2.055 58.490 56.400 0.059 0.000 0.823 586 E CB -0.072 29.632 29.700 0.008 0.000 0.744 586 E HN 0.365 nan 8.360 nan 0.000 0.456 587 S N -0.559 115.252 115.700 0.185 0.000 2.595 587 S HA -0.080 4.391 4.470 0.002 0.000 0.235 587 S C 1.493 176.404 174.600 0.520 0.000 0.974 587 S CA 0.438 58.812 58.200 0.290 0.000 0.942 587 S CB -0.484 62.872 63.200 0.260 0.000 0.766 587 S HN 0.268 nan 8.310 nan 0.000 0.536 588 F N 1.569 121.583 119.950 0.107 0.000 2.512 588 F HA 0.255 4.784 4.527 0.003 0.000 0.296 588 F C 2.308 178.142 175.800 0.058 0.000 1.110 588 F CA 0.154 58.208 58.000 0.088 0.000 1.446 588 F CB -0.054 39.013 39.000 0.112 0.000 1.092 588 F HN 0.546 nan 8.300 nan 0.000 0.554 589 G N 0.364 109.319 108.800 0.258 0.000 4.257 589 G HA2 -0.338 3.624 3.960 0.002 0.000 0.270 589 G HA3 -0.338 3.624 3.960 0.002 0.000 0.270 589 G C -0.437 174.532 174.900 0.114 0.000 1.717 589 G CA 0.042 45.232 45.100 0.150 0.000 1.170 589 G HN 0.261 nan 8.290 nan 0.000 0.642 590 D N 1.725 122.179 120.400 0.090 0.000 2.347 590 D HA 0.594 5.236 4.640 0.002 0.000 0.235 590 D C 0.993 177.334 176.300 0.068 0.000 1.149 590 D CA -0.158 53.881 54.000 0.065 0.000 0.850 590 D CB 0.379 41.205 40.800 0.044 0.000 1.061 590 D HN 0.342 nan 8.370 nan 0.000 0.487 591 L N 2.898 124.159 121.223 0.062 0.000 3.122 591 L HA 0.117 4.458 4.340 0.002 0.000 0.274 591 L C 1.675 178.563 176.870 0.031 0.000 1.222 591 L CA -0.160 54.710 54.840 0.050 0.000 1.028 591 L CB 0.275 42.373 42.059 0.064 0.000 1.386 591 L HN 0.368 nan 8.230 nan 0.000 0.578 592 S N -1.164 114.553 115.700 0.028 0.000 2.595 592 S HA 0.003 4.474 4.470 0.002 0.000 0.235 592 S C 0.822 175.428 174.600 0.009 0.000 0.974 592 S CA 0.573 58.785 58.200 0.019 0.000 0.942 592 S CB -0.663 62.548 63.200 0.019 0.000 0.766 592 S HN 0.523 nan 8.310 nan 0.000 0.536 593 T N -4.382 110.175 114.554 0.005 0.000 2.786 593 T HA 0.453 4.805 4.350 0.002 0.000 0.316 593 T C -2.973 171.720 174.700 -0.012 0.000 1.503 593 T CA -1.262 60.835 62.100 -0.005 0.000 1.019 593 T CB 1.116 69.982 68.868 -0.002 0.000 1.415 593 T HN -0.222 nan 8.240 nan 0.000 0.496 594 P HA -0.098 nan 4.420 nan 0.000 0.216 594 P C 0.776 178.063 177.300 -0.021 0.000 1.157 594 P CA 1.631 64.713 63.100 -0.031 0.000 0.880 594 P CB -0.187 31.490 31.700 -0.038 0.000 0.791 595 D N -0.542 119.849 120.400 -0.015 0.000 2.117 595 D HA -0.105 4.536 4.640 0.002 0.000 0.197 595 D C 2.149 178.448 176.300 -0.002 0.000 0.987 595 D CA 1.533 55.528 54.000 -0.009 0.000 0.829 595 D CB -0.732 40.062 40.800 -0.009 0.000 0.961 595 D HN 0.063 nan 8.370 nan 0.000 0.460 596 A N 0.473 123.293 122.820 0.002 0.000 1.877 596 A HA -0.159 4.162 4.320 0.002 0.000 0.216 596 A C 2.378 179.971 177.584 0.016 0.000 1.186 596 A CA 1.261 53.304 52.037 0.011 0.000 0.620 596 A CB -0.918 18.092 19.000 0.016 0.000 0.822 596 A HN 0.131 nan 8.150 nan 0.000 0.443 597 V N 0.021 119.940 119.914 0.009 0.000 2.237 597 V HA -0.298 3.823 4.120 0.002 0.000 0.245 597 V C 2.666 178.763 176.094 0.005 0.000 1.046 597 V CA 2.080 64.385 62.300 0.009 0.000 1.007 597 V CB -0.743 31.072 31.823 -0.013 0.000 0.638 597 V HN 0.504 nan 8.190 nan 0.000 0.445 598 M N 0.655 120.251 119.600 -0.007 0.000 2.195 598 M HA -0.140 4.341 4.480 0.002 0.000 0.260 598 M C 2.197 178.497 176.300 -0.001 0.000 1.066 598 M CA 2.090 57.385 55.300 -0.009 0.000 1.089 598 M CB -1.923 30.668 32.600 -0.014 0.000 1.377 598 M HN 0.480 nan 8.290 nan 0.000 0.411 599 G N -0.032 108.770 108.800 0.003 0.000 2.430 599 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 599 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 599 G C 0.857 175.762 174.900 0.008 0.000 1.146 599 G CA -0.090 45.012 45.100 0.004 0.000 0.793 599 G HN 0.456 nan 8.290 nan 0.000 0.537 600 N N 1.769 120.482 118.700 0.020 0.000 2.374 600 N HA 0.006 4.747 4.740 0.002 0.000 0.269 600 N C -1.137 174.382 175.510 0.014 0.000 1.310 600 N CA -1.114 51.953 53.050 0.028 0.000 0.877 600 N CB 1.650 40.177 38.487 0.067 0.000 1.096 600 N HN 0.105 nan 8.380 nan 0.000 0.484 601 P HA -0.038 nan 4.420 nan 0.000 0.241 601 P C 0.536 177.806 177.300 -0.049 0.000 1.191 601 P CA 0.591 63.677 63.100 -0.022 0.000 0.771 601 P CB 0.524 32.209 31.700 -0.025 0.000 0.929 602 K N -0.021 120.326 120.400 -0.087 0.000 2.076 602 K HA 0.020 4.342 4.320 0.002 0.000 0.204 602 K C 2.150 178.719 176.600 -0.051 0.000 1.051 602 K CA 0.617 56.752 56.287 -0.253 0.000 0.949 602 K CB -1.039 31.039 32.500 -0.703 0.000 0.726 602 K HN 0.049 nan 8.250 nan 0.000 0.443 603 V N 1.941 121.932 119.914 0.129 0.000 2.287 603 V HA -0.280 3.842 4.120 0.002 0.000 0.248 603 V C 2.471 178.638 176.094 0.122 0.000 1.053 603 V CA 1.845 64.277 62.300 0.220 0.000 1.027 603 V CB -0.323 31.581 31.823 0.134 0.000 0.646 603 V HN 0.298 nan 8.190 nan 0.000 0.447 604 K N -0.280 120.155 120.400 0.057 0.000 2.026 604 K HA -0.130 4.191 4.320 0.002 0.000 0.208 604 K C 2.174 178.792 176.600 0.029 0.000 1.048 604 K CA 1.598 57.902 56.287 0.027 0.000 0.929 604 K CB -0.487 32.017 32.500 0.006 0.000 0.713 604 K HN 0.467 nan 8.250 nan 0.000 0.439 605 A N -0.375 122.463 122.820 0.030 0.000 1.969 605 A HA -0.199 4.123 4.320 0.002 0.000 0.218 605 A C 1.905 179.532 177.584 0.073 0.000 1.169 605 A CA 1.872 53.927 52.037 0.030 0.000 0.635 605 A CB -0.703 18.299 19.000 0.004 0.000 0.810 605 A HN 0.499 nan 8.150 nan 0.000 0.445 606 H N -0.790 118.317 119.070 0.062 0.000 2.436 606 H HA 0.117 4.674 4.556 0.002 0.000 0.294 606 H C 2.096 177.485 175.328 0.102 0.000 1.048 606 H CA 1.403 57.538 56.048 0.144 0.000 1.353 606 H CB -0.293 29.678 29.762 0.347 0.000 1.414 606 H HN 0.334 nan 8.280 nan 0.000 0.536 607 G N 0.612 109.406 108.800 -0.011 0.000 2.402 607 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 607 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 607 G C 1.642 176.496 174.900 -0.077 0.000 1.162 607 G CA 0.741 45.799 45.100 -0.070 0.000 0.777 607 G HN 0.476 nan 8.290 nan 0.000 0.539 608 K N 0.645 121.019 120.400 -0.043 0.000 2.211 608 K HA -0.039 4.283 4.320 0.002 0.000 0.203 608 K C 2.276 178.873 176.600 -0.005 0.000 1.050 608 K CA 1.275 57.553 56.287 -0.016 0.000 0.945 608 K CB -0.181 32.314 32.500 -0.008 0.000 0.732 608 K HN 0.246 nan 8.250 nan 0.000 0.451 609 K N 0.736 121.105 120.400 -0.051 0.000 2.025 609 K HA -0.082 4.239 4.320 0.002 0.000 0.207 609 K C 1.983 178.557 176.600 -0.042 0.000 1.049 609 K CA 1.301 57.562 56.287 -0.043 0.000 0.933 609 K CB 0.017 32.482 32.500 -0.058 0.000 0.714 609 K HN 0.043 nan 8.250 nan 0.000 0.438 610 V N 2.084 121.914 119.914 -0.141 0.000 2.261 610 V HA -0.258 3.864 4.120 0.002 0.000 0.246 610 V C 2.440 178.590 176.094 0.094 0.000 1.047 610 V CA 1.305 63.580 62.300 -0.041 0.000 1.015 610 V CB -0.348 31.404 31.823 -0.119 0.000 0.642 610 V HN 0.395 nan 8.190 nan 0.000 0.446 611 L N 0.559 121.839 121.223 0.096 0.000 2.131 611 L HA -0.119 4.222 4.340 0.002 0.000 0.210 611 L C 2.408 179.486 176.870 0.347 0.000 1.092 611 L CA 2.238 57.216 54.840 0.229 0.000 0.759 611 L CB -1.349 40.786 42.059 0.126 0.000 0.903 611 L HN 0.494 nan 8.230 nan 0.000 0.435 612 G N -1.375 107.556 108.800 0.219 0.000 2.448 612 G HA2 -0.123 3.839 3.960 0.002 0.000 0.218 612 G HA3 -0.123 3.839 3.960 0.002 0.000 0.218 612 G C 1.662 176.680 174.900 0.197 0.000 1.135 612 G CA 0.660 45.887 45.100 0.212 0.000 0.784 612 G HN 0.505 nan 8.290 nan 0.000 0.543 613 A N 0.370 123.313 122.820 0.205 0.000 1.929 613 A HA 0.181 4.503 4.320 0.002 0.000 0.216 613 A C 2.045 179.807 177.584 0.295 0.000 1.176 613 A CA 1.095 53.268 52.037 0.227 0.000 0.628 613 A CB -0.446 18.717 19.000 0.272 0.000 0.816 613 A HN 0.338 nan 8.150 nan 0.000 0.444 614 F N 1.282 121.323 119.950 0.152 0.000 2.069 614 F HA -0.185 4.343 4.527 0.002 0.000 0.298 614 F C 2.619 178.419 175.800 -0.001 0.000 1.113 614 F CA 1.945 60.000 58.000 0.092 0.000 1.214 614 F CB -0.378 38.659 39.000 0.062 0.000 0.978 614 F HN 0.206 nan 8.300 nan 0.000 0.474 615 S N 0.052 115.845 115.700 0.155 0.000 2.369 615 S HA -0.321 4.151 4.470 0.002 0.000 0.225 615 S C 1.741 176.294 174.600 -0.078 0.000 1.043 615 S CA 1.737 59.995 58.200 0.096 0.000 1.074 615 S CB -0.751 62.694 63.200 0.409 0.000 0.962 615 S HN 0.568 nan 8.310 nan 0.000 0.433 616 D N 0.818 121.189 120.400 -0.049 0.000 2.133 616 D HA -0.120 4.522 4.640 0.002 0.000 0.192 616 D C 1.985 178.048 176.300 -0.395 0.000 1.001 616 D CA 1.656 55.538 54.000 -0.198 0.000 0.844 616 D CB -0.831 39.852 40.800 -0.195 0.000 0.944 616 D HN 0.409 nan 8.370 nan 0.000 0.447 617 G N -0.590 107.964 108.800 -0.410 0.000 2.484 617 G HA2 -0.143 3.819 3.960 0.002 0.000 0.218 617 G HA3 -0.143 3.819 3.960 0.002 0.000 0.218 617 G C 1.397 176.121 174.900 -0.293 0.000 1.130 617 G CA 0.139 44.977 45.100 -0.436 0.000 0.784 617 G HN 0.277 nan 8.290 nan 0.000 0.543 618 L N 0.706 121.708 121.223 -0.368 0.000 2.478 618 L HA 0.315 4.656 4.340 0.002 0.000 0.223 618 L C 2.749 179.527 176.870 -0.153 0.000 1.140 618 L CA 0.962 55.583 54.840 -0.365 0.000 0.842 618 L CB -0.342 41.376 42.059 -0.570 0.000 0.953 618 L HN 0.271 nan 8.230 nan 0.000 0.452 619 A N -2.428 120.385 122.820 -0.012 0.000 2.115 619 A HA 0.040 4.361 4.320 0.002 0.000 0.211 619 A C 1.184 178.841 177.584 0.121 0.000 1.169 619 A CA 0.242 52.345 52.037 0.110 0.000 0.787 619 A CB -0.329 18.776 19.000 0.176 0.000 0.858 619 A HN 0.548 nan 8.150 nan 0.000 0.474 620 H N -0.293 118.663 119.070 -0.191 0.000 2.481 620 H HA 0.320 4.878 4.556 0.002 0.000 0.273 620 H C 0.592 175.812 175.328 -0.179 0.000 1.145 620 H CA -0.410 55.526 56.048 -0.187 0.000 0.964 620 H CB 0.174 29.791 29.762 -0.242 0.000 1.722 620 H HN 0.258 nan 8.280 nan 0.000 0.573 621 L N 1.127 122.309 121.223 -0.068 0.000 2.349 621 L HA -0.203 4.138 4.340 0.002 0.000 0.220 621 L C 2.115 178.940 176.870 -0.075 0.000 1.130 621 L CA 1.203 55.987 54.840 -0.093 0.000 0.791 621 L CB -0.185 41.803 42.059 -0.118 0.000 0.918 621 L HN 0.531 nan 8.230 nan 0.000 0.444 622 D N -0.703 119.656 120.400 -0.069 0.000 2.183 622 D HA -0.199 4.443 4.640 0.002 0.000 0.203 622 D C 1.007 177.273 176.300 -0.057 0.000 0.969 622 D CA 0.800 54.762 54.000 -0.064 0.000 0.842 622 D CB -0.092 40.657 40.800 -0.084 0.000 0.957 622 D HN 0.426 nan 8.370 nan 0.000 0.484 623 N N -0.115 118.551 118.700 -0.056 0.000 2.639 623 N HA 0.104 4.846 4.740 0.002 0.000 0.265 623 N C 0.831 176.296 175.510 -0.075 0.000 1.689 623 N CA -0.123 52.892 53.050 -0.059 0.000 0.813 623 N CB 0.658 39.114 38.487 -0.050 0.000 1.353 623 N HN -0.066 nan 8.380 nan 0.000 0.510 624 L N 0.716 121.902 121.223 -0.062 0.000 2.083 624 L HA -0.145 4.197 4.340 0.002 0.000 0.209 624 L C 2.359 179.222 176.870 -0.012 0.000 1.083 624 L CA 1.182 56.002 54.840 -0.033 0.000 0.752 624 L CB -0.195 41.919 42.059 0.091 0.000 0.899 624 L HN 0.288 nan 8.230 nan 0.000 0.433 625 K N 0.059 120.433 120.400 -0.045 0.000 2.097 625 K HA -0.096 4.226 4.320 0.002 0.000 0.206 625 K C 2.158 178.723 176.600 -0.059 0.000 1.049 625 K CA 1.444 57.688 56.287 -0.070 0.000 0.933 625 K CB -0.524 31.809 32.500 -0.278 0.000 0.717 625 K HN 0.417 nan 8.250 nan 0.000 0.442 626 G N 1.090 109.837 108.800 -0.088 0.000 2.403 626 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 626 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 626 G C 1.474 176.303 174.900 -0.119 0.000 1.154 626 G CA 0.968 46.025 45.100 -0.071 0.000 0.784 626 G HN 0.205 nan 8.290 nan 0.000 0.538 627 T N 0.700 115.116 114.554 -0.231 0.000 2.833 627 T HA -0.042 4.309 4.350 0.002 0.000 0.269 627 T C 1.458 175.827 174.700 -0.551 0.000 1.054 627 T CA 0.792 62.603 62.100 -0.482 0.000 1.135 627 T CB -0.262 68.076 68.868 -0.883 0.000 0.869 627 T HN 0.329 nan 8.240 nan 0.000 0.466 628 F N 0.165 120.058 119.950 -0.095 0.000 2.654 628 F HA 0.540 5.069 4.527 0.003 0.000 0.303 628 F C 2.037 177.819 175.800 -0.029 0.000 1.099 628 F CA -0.610 57.342 58.000 -0.080 0.000 1.270 628 F CB -0.132 38.797 39.000 -0.118 0.000 1.024 628 F HN 0.049 nan 8.300 nan 0.000 0.548 629 A N 0.350 123.239 122.820 0.115 0.000 1.917 629 A HA -0.271 4.051 4.320 0.002 0.000 0.219 629 A C 2.415 180.062 177.584 0.105 0.000 1.182 629 A CA 2.670 54.777 52.037 0.117 0.000 0.633 629 A CB -1.142 17.901 19.000 0.072 0.000 0.819 629 A HN 0.375 nan 8.150 nan 0.000 0.448 630 T N -1.566 113.036 114.554 0.081 0.000 2.812 630 T HA -0.005 4.347 4.350 0.002 0.000 0.264 630 T C 1.848 176.614 174.700 0.110 0.000 1.042 630 T CA 1.279 63.422 62.100 0.072 0.000 1.140 630 T CB -0.392 68.501 68.868 0.042 0.000 0.870 630 T HN 0.301 nan 8.240 nan 0.000 0.445 631 L N 1.048 122.364 121.223 0.155 0.000 2.131 631 L HA -0.048 4.294 4.340 0.002 0.000 0.210 631 L C 3.042 180.067 176.870 0.258 0.000 1.092 631 L CA 1.508 56.486 54.840 0.230 0.000 0.759 631 L CB -0.581 41.637 42.059 0.264 0.000 0.903 631 L HN 0.428 nan 8.230 nan 0.000 0.435 632 S N -0.308 115.487 115.700 0.158 0.000 2.357 632 S HA -0.180 4.291 4.470 0.002 0.000 0.221 632 S C 1.753 176.410 174.600 0.096 0.000 1.031 632 S CA 1.199 59.486 58.200 0.144 0.000 0.982 632 S CB 0.003 63.307 63.200 0.174 0.000 0.853 632 S HN 0.432 nan 8.310 nan 0.000 0.458 633 E N 0.352 120.598 120.200 0.076 0.000 2.106 633 E HA -0.104 4.247 4.350 0.002 0.000 0.192 633 E C 2.058 178.657 176.600 -0.002 0.000 0.984 633 E CA 1.159 57.568 56.400 0.015 0.000 0.806 633 E CB -0.234 29.481 29.700 0.025 0.000 0.750 633 E HN 0.460 nan 8.360 nan 0.000 0.458 634 L N 0.322 121.573 121.223 0.047 0.000 2.056 634 L HA -0.171 4.171 4.340 0.002 0.000 0.207 634 L C 1.886 178.726 176.870 -0.049 0.000 1.078 634 L CA 1.956 56.791 54.840 -0.007 0.000 0.749 634 L CB -0.285 41.779 42.059 0.009 0.000 0.901 634 L HN 0.067 nan 8.230 nan 0.000 0.433 635 H N -1.817 117.245 119.070 -0.013 0.000 2.389 635 H HA -0.150 4.408 4.556 0.003 0.000 0.299 635 H C 2.315 177.616 175.328 -0.045 0.000 1.081 635 H CA 1.712 57.797 56.048 0.062 0.000 1.345 635 H CB -0.549 29.400 29.762 0.311 0.000 1.393 635 H HN 0.571 nan 8.280 nan 0.000 0.520 636 C N 0.648 119.785 119.300 -0.272 0.000 3.083 636 C HA -0.121 4.340 4.460 0.002 0.000 0.291 636 C C 2.269 177.089 174.990 -0.283 0.000 1.277 636 C CA 1.246 59.840 59.018 -0.707 0.000 1.748 636 C CB -0.558 26.440 27.740 -1.236 0.000 2.149 636 C HN 0.583 nan 8.230 nan 0.000 0.480 637 D N 0.080 120.368 120.400 -0.187 0.000 2.178 637 D HA -0.094 4.547 4.640 0.002 0.000 0.202 637 D C 1.990 178.164 176.300 -0.210 0.000 0.974 637 D CA 1.296 55.238 54.000 -0.096 0.000 0.841 637 D CB -0.339 40.474 40.800 0.023 0.000 0.953 637 D HN 0.527 nan 8.370 nan 0.000 0.478 638 K N 0.264 120.498 120.400 -0.276 0.000 2.161 638 K HA 0.175 4.497 4.320 0.002 0.000 0.205 638 K C 1.919 178.238 176.600 -0.467 0.000 1.035 638 K CA 0.317 56.424 56.287 -0.299 0.000 0.970 638 K CB 0.025 32.418 32.500 -0.179 0.000 0.866 638 K HN -0.022 nan 8.250 nan 0.000 0.461 639 L N 0.487 121.485 121.223 -0.375 0.000 2.567 639 L HA 0.135 4.477 4.340 0.002 0.000 0.225 639 L C -0.307 176.452 176.870 -0.185 0.000 1.119 639 L CA -0.095 54.583 54.840 -0.271 0.000 0.871 639 L CB -0.458 41.467 42.059 -0.224 0.000 1.036 639 L HN 0.384 nan 8.230 nan 0.000 0.459 640 H N -0.243 118.866 119.070 0.065 0.000 2.604 640 H HA -0.110 4.447 4.556 0.002 0.000 0.321 640 H C -0.301 175.149 175.328 0.203 0.000 1.132 640 H CA 0.187 56.309 56.048 0.123 0.000 1.129 640 H CB -1.920 27.917 29.762 0.124 0.000 1.526 640 H HN 0.070 nan 8.280 nan 0.000 0.415 641 V N 1.174 121.205 119.914 0.194 0.000 2.407 641 V HA 0.065 4.187 4.120 0.002 0.000 0.278 641 V C 0.975 177.051 176.094 -0.030 0.000 1.037 641 V CA -0.714 61.525 62.300 -0.101 0.000 0.900 641 V CB 1.992 33.603 31.823 -0.354 0.000 0.983 641 V HN 0.311 nan 8.190 nan 0.000 0.459 642 D N 6.676 127.036 120.400 -0.067 0.000 2.401 642 D HA 0.137 4.779 4.640 0.002 0.000 0.254 642 D C -1.697 174.255 176.300 -0.579 0.000 1.192 642 D CA -1.820 52.074 54.000 -0.177 0.000 0.885 642 D CB 1.838 42.639 40.800 0.002 0.000 1.147 642 D HN 0.233 nan 8.370 nan 0.000 0.478 643 P HA -0.091 nan 4.420 nan 0.000 0.228 643 P C 0.783 177.718 177.300 -0.609 0.000 1.151 643 P CA 0.632 63.138 63.100 -0.990 0.000 0.770 643 P CB 0.320 31.684 31.700 -0.560 0.000 0.786 644 E N 0.207 120.166 120.200 -0.401 0.000 2.204 644 E HA -0.159 4.193 4.350 0.002 0.000 0.194 644 E C 1.447 177.921 176.600 -0.211 0.000 0.989 644 E CA 1.316 57.589 56.400 -0.212 0.000 0.824 644 E CB -0.872 28.756 29.700 -0.119 0.000 0.756 644 E HN 0.262 nan 8.360 nan 0.000 0.477 645 N N -0.865 117.651 118.700 -0.307 0.000 2.289 645 N HA -0.126 4.616 4.740 0.002 0.000 0.184 645 N C 0.973 176.374 175.510 -0.182 0.000 1.016 645 N CA 0.910 53.818 53.050 -0.237 0.000 0.872 645 N CB -0.139 38.195 38.487 -0.255 0.000 0.973 645 N HN 0.138 nan 8.380 nan 0.000 0.433 646 F N 1.056 120.942 119.950 -0.106 0.000 2.134 646 F HA -0.034 4.495 4.527 0.002 0.000 0.299 646 F C 2.450 178.194 175.800 -0.093 0.000 1.097 646 F CA 0.757 58.686 58.000 -0.118 0.000 1.264 646 F CB -0.719 38.184 39.000 -0.161 0.000 1.001 646 F HN -0.071 nan 8.300 nan 0.000 0.479 647 R N 0.429 120.960 120.500 0.053 0.000 2.073 647 R HA -0.116 4.225 4.340 0.002 0.000 0.234 647 R C 2.265 178.543 176.300 -0.037 0.000 1.134 647 R CA 1.117 57.220 56.100 0.005 0.000 0.952 647 R CB -0.516 29.765 30.300 -0.032 0.000 0.850 647 R HN 0.264 nan 8.270 nan 0.000 0.433 648 L N 0.153 121.310 121.223 -0.111 0.000 2.012 648 L HA -0.229 4.112 4.340 0.002 0.000 0.210 648 L C 2.368 179.189 176.870 -0.082 0.000 1.073 648 L CA 0.991 55.700 54.840 -0.218 0.000 0.748 648 L CB -0.619 41.187 42.059 -0.421 0.000 0.891 648 L HN 0.287 nan 8.230 nan 0.000 0.431 649 L N 0.427 121.635 121.223 -0.024 0.000 2.042 649 L HA -0.109 4.233 4.340 0.002 0.000 0.210 649 L C 2.347 179.217 176.870 -0.000 0.000 1.076 649 L CA 2.214 57.063 54.840 0.014 0.000 0.749 649 L CB -1.179 40.912 42.059 0.052 0.000 0.893 649 L HN 0.154 nan 8.230 nan 0.000 0.432 650 G N -0.801 108.007 108.800 0.014 0.000 2.418 650 G HA2 -0.317 3.645 3.960 0.002 0.000 0.217 650 G HA3 -0.317 3.645 3.960 0.002 0.000 0.217 650 G C 1.457 176.377 174.900 0.033 0.000 1.158 650 G CA 0.841 45.953 45.100 0.021 0.000 0.771 650 G HN 0.461 nan 8.290 nan 0.000 0.545 651 N N 0.409 119.132 118.700 0.037 0.000 2.084 651 N HA -0.102 4.640 4.740 0.002 0.000 0.190 651 N C 2.357 177.899 175.510 0.054 0.000 1.030 651 N CA 1.125 54.210 53.050 0.058 0.000 0.849 651 N CB -0.674 37.847 38.487 0.057 0.000 1.012 651 N HN 0.171 nan 8.380 nan 0.000 0.423 652 V N 1.476 121.422 119.914 0.054 0.000 2.392 652 V HA -0.199 3.923 4.120 0.002 0.000 0.249 652 V C 2.359 178.443 176.094 -0.016 0.000 1.059 652 V CA 1.094 63.418 62.300 0.040 0.000 1.051 652 V CB -0.535 31.326 31.823 0.063 0.000 0.658 652 V HN 0.211 nan 8.190 nan 0.000 0.455 653 L N -0.047 121.152 121.223 -0.040 0.000 2.046 653 L HA -0.120 4.222 4.340 0.002 0.000 0.208 653 L C 2.363 179.174 176.870 -0.097 0.000 1.077 653 L CA 1.888 56.672 54.840 -0.093 0.000 0.747 653 L CB -0.551 41.408 42.059 -0.168 0.000 0.896 653 L HN 0.140 nan 8.230 nan 0.000 0.432 654 V N -1.209 118.686 119.914 -0.032 0.000 2.343 654 V HA -0.343 3.779 4.120 0.002 0.000 0.247 654 V C 2.615 178.639 176.094 -0.117 0.000 1.051 654 V CA 1.861 64.145 62.300 -0.025 0.000 1.036 654 V CB -0.826 31.088 31.823 0.153 0.000 0.654 654 V HN 0.635 nan 8.190 nan 0.000 0.451 655 C N -0.853 118.416 119.300 -0.052 0.000 2.440 655 C HA -0.074 4.387 4.460 0.002 0.000 0.278 655 C C 2.739 177.682 174.990 -0.078 0.000 1.295 655 C CA 0.590 59.575 59.018 -0.055 0.000 1.738 655 C CB -0.797 26.922 27.740 -0.035 0.000 1.987 655 C HN 0.434 nan 8.230 nan 0.000 0.492 656 V N 1.162 121.034 119.914 -0.071 0.000 2.270 656 V HA -0.196 3.926 4.120 0.002 0.000 0.245 656 V C 2.345 178.424 176.094 -0.024 0.000 1.043 656 V CA 1.900 64.203 62.300 0.006 0.000 1.014 656 V CB -0.615 31.195 31.823 -0.021 0.000 0.645 656 V HN 0.537 nan 8.190 nan 0.000 0.447 657 L N 0.189 121.276 121.223 -0.228 0.000 2.127 657 L HA -0.179 4.162 4.340 0.002 0.000 0.211 657 L C 2.665 179.258 176.870 -0.462 0.000 1.089 657 L CA 1.552 56.190 54.840 -0.337 0.000 0.757 657 L CB -0.858 40.820 42.059 -0.636 0.000 0.899 657 L HN 0.362 nan 8.230 nan 0.000 0.434 658 A N -0.978 121.468 122.820 -0.623 0.000 1.873 658 A HA -0.250 4.071 4.320 0.002 0.000 0.215 658 A C 2.225 179.826 177.584 0.029 0.000 1.186 658 A CA 1.507 53.379 52.037 -0.274 0.000 0.616 658 A CB -0.965 17.987 19.000 -0.080 0.000 0.823 658 A HN 0.496 nan 8.150 nan 0.000 0.442 659 H N -1.670 117.345 119.070 -0.091 0.000 2.321 659 H HA -0.262 4.296 4.556 0.003 0.000 0.295 659 H C 2.202 177.404 175.328 -0.210 0.000 1.102 659 H CA 2.222 58.206 56.048 -0.107 0.000 1.266 659 H CB 0.022 29.727 29.762 -0.094 0.000 1.363 659 H HN 0.687 nan 8.280 nan 0.000 0.492 660 H N -1.041 117.899 119.070 -0.217 0.000 2.284 660 H HA -0.059 4.498 4.556 0.002 0.000 0.304 660 H C 1.746 176.767 175.328 -0.512 0.000 1.069 660 H CA 1.916 57.681 56.048 -0.472 0.000 1.327 660 H CB -0.200 29.138 29.762 -0.707 0.000 1.387 660 H HN 0.277 nan 8.280 nan 0.000 0.498 661 F N 0.301 120.285 119.950 0.057 0.000 2.797 661 F HA 0.139 4.667 4.527 0.002 0.000 0.302 661 F C 1.960 177.812 175.800 0.086 0.000 1.130 661 F CA 0.255 58.298 58.000 0.071 0.000 1.387 661 F CB -0.266 38.803 39.000 0.116 0.000 1.107 661 F HN 0.325 nan 8.300 nan 0.000 0.577 662 G N 1.191 110.099 108.800 0.180 0.000 2.660 662 G HA2 -0.508 3.453 3.960 0.002 0.000 0.338 662 G HA3 -0.508 3.453 3.960 0.002 0.000 0.338 662 G C 1.274 176.305 174.900 0.219 0.000 1.336 662 G CA 0.951 46.140 45.100 0.148 0.000 0.990 662 G HN 0.321 nan 8.290 nan 0.000 0.537 663 K N -0.115 120.379 120.400 0.157 0.000 2.184 663 K HA -0.240 4.082 4.320 0.002 0.000 0.210 663 K C 2.429 179.123 176.600 0.155 0.000 1.048 663 K CA 2.455 58.821 56.287 0.132 0.000 0.931 663 K CB -0.211 32.346 32.500 0.094 0.000 0.718 663 K HN 0.604 nan 8.250 nan 0.000 0.465 664 E N -0.914 119.414 120.200 0.212 0.000 2.347 664 E HA -0.116 4.236 4.350 0.002 0.000 0.196 664 E C -0.176 176.548 176.600 0.206 0.000 1.008 664 E CA 0.094 56.610 56.400 0.193 0.000 0.852 664 E CB 0.116 29.952 29.700 0.227 0.000 0.783 664 E HN 0.168 nan 8.360 nan 0.000 0.505 665 F N 2.706 122.724 119.950 0.113 0.000 2.605 665 F HA 0.055 4.583 4.527 0.002 0.000 0.352 665 F C 0.439 176.287 175.800 0.080 0.000 1.236 665 F CA -0.439 57.614 58.000 0.088 0.000 1.267 665 F CB -0.274 38.809 39.000 0.137 0.000 1.632 665 F HN -0.242 nan 8.300 nan 0.000 0.639 666 T N 2.354 116.813 114.554 -0.159 0.000 2.828 666 T HA 0.248 4.599 4.350 0.002 0.000 0.290 666 T C -1.699 172.862 174.700 -0.231 0.000 1.019 666 T CA -1.558 60.467 62.100 -0.126 0.000 1.031 666 T CB 1.169 70.001 68.868 -0.059 0.000 1.001 666 T HN 0.188 nan 8.240 nan 0.000 0.531 667 P HA -0.014 nan 4.420 nan 0.000 0.215 667 P C -1.497 175.736 177.300 -0.111 0.000 1.153 667 P CA 1.231 64.274 63.100 -0.096 0.000 0.853 667 P CB -1.303 30.377 31.700 -0.033 0.000 0.788 668 P HA -0.101 nan 4.420 nan 0.000 0.216 668 P C 1.627 178.871 177.300 -0.094 0.000 1.153 668 P CA 1.141 64.199 63.100 -0.071 0.000 0.848 668 P CB -0.531 31.140 31.700 -0.049 0.000 0.787 669 V N 0.055 119.875 119.914 -0.158 0.000 2.453 669 V HA -0.212 3.910 4.120 0.002 0.000 0.247 669 V C 2.780 178.732 176.094 -0.238 0.000 1.048 669 V CA 1.665 63.879 62.300 -0.144 0.000 1.049 669 V CB -1.400 30.329 31.823 -0.156 0.000 0.672 669 V HN 0.166 nan 8.190 nan 0.000 0.457 670 Q N 0.612 120.068 119.800 -0.573 0.000 2.050 670 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 670 Q C 2.282 178.274 176.000 -0.014 0.000 0.980 670 Q CA 2.133 57.681 55.803 -0.424 0.000 0.840 670 Q CB -0.295 28.206 28.738 -0.395 0.000 0.898 670 Q HN 0.593 nan 8.270 nan 0.000 0.424 671 A N 0.994 123.790 122.820 -0.040 0.000 1.908 671 A HA -0.182 4.139 4.320 0.002 0.000 0.218 671 A C 2.318 179.918 177.584 0.026 0.000 1.181 671 A CA 1.989 54.033 52.037 0.012 0.000 0.627 671 A CB -1.063 17.933 19.000 -0.007 0.000 0.818 671 A HN 0.597 nan 8.150 nan 0.000 0.445 672 A N -1.735 121.085 122.820 0.001 0.000 1.902 672 A HA -0.082 4.239 4.320 0.002 0.000 0.217 672 A C 2.090 179.638 177.584 -0.060 0.000 1.181 672 A CA 1.571 53.577 52.037 -0.051 0.000 0.623 672 A CB -0.777 18.161 19.000 -0.103 0.000 0.818 672 A HN 0.587 nan 8.150 nan 0.000 0.443 673 Y N 0.095 120.437 120.300 0.070 0.000 2.293 673 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 673 Y C 2.800 178.785 175.900 0.141 0.000 1.137 673 Y CA 1.552 59.747 58.100 0.157 0.000 1.202 673 Y CB -0.039 38.614 38.460 0.322 0.000 0.990 673 Y HN 0.307 nan 8.280 nan 0.000 0.537 674 Q N 0.542 120.481 119.800 0.231 0.000 2.084 674 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 674 Q C 2.028 178.086 176.000 0.096 0.000 0.978 674 Q CA 1.487 57.385 55.803 0.158 0.000 0.844 674 Q CB -0.305 28.503 28.738 0.115 0.000 0.898 674 Q HN 0.490 nan 8.270 nan 0.000 0.426 675 K N -0.105 120.326 120.400 0.052 0.000 2.057 675 K HA -0.094 4.228 4.320 0.002 0.000 0.207 675 K C 2.227 178.823 176.600 -0.007 0.000 1.049 675 K CA 1.116 57.407 56.287 0.005 0.000 0.931 675 K CB -0.116 32.369 32.500 -0.025 0.000 0.714 675 K HN -0.033 nan 8.250 nan 0.000 0.440 676 V N 0.747 120.657 119.914 -0.006 0.000 2.233 676 V HA -0.251 3.870 4.120 0.002 0.000 0.247 676 V C 2.199 178.333 176.094 0.067 0.000 1.050 676 V CA 1.639 63.927 62.300 -0.021 0.000 1.010 676 V CB -0.331 31.441 31.823 -0.085 0.000 0.637 676 V HN 0.122 nan 8.190 nan 0.000 0.444 677 V N -0.092 119.925 119.914 0.172 0.000 2.343 677 V HA -0.274 3.847 4.120 0.002 0.000 0.247 677 V C 2.653 178.800 176.094 0.089 0.000 1.051 677 V CA 2.096 64.513 62.300 0.194 0.000 1.036 677 V CB -0.870 31.083 31.823 0.217 0.000 0.654 677 V HN 0.580 nan 8.190 nan 0.000 0.451 678 A N 0.068 122.923 122.820 0.060 0.000 1.877 678 A HA -0.122 4.200 4.320 0.002 0.000 0.216 678 A C 2.419 180.001 177.584 -0.003 0.000 1.186 678 A CA 2.033 54.084 52.037 0.025 0.000 0.620 678 A CB -1.324 17.685 19.000 0.016 0.000 0.822 678 A HN 0.542 nan 8.150 nan 0.000 0.443 679 G N -0.488 108.299 108.800 -0.021 0.000 2.446 679 G HA2 -0.165 3.796 3.960 0.002 0.000 0.217 679 G HA3 -0.165 3.796 3.960 0.002 0.000 0.217 679 G C 1.522 176.395 174.900 -0.045 0.000 1.168 679 G CA 1.404 46.478 45.100 -0.044 0.000 0.771 679 G HN 0.350 nan 8.290 nan 0.000 0.551 680 V N 1.582 121.458 119.914 -0.063 0.000 2.343 680 V HA -0.137 3.985 4.120 0.002 0.000 0.247 680 V C 3.325 179.253 176.094 -0.276 0.000 1.051 680 V CA 2.018 64.197 62.300 -0.202 0.000 1.036 680 V CB -0.923 30.795 31.823 -0.175 0.000 0.654 680 V HN 0.492 nan 8.190 nan 0.000 0.451 681 A N 0.340 123.085 122.820 -0.126 0.000 1.902 681 A HA -0.220 4.102 4.320 0.002 0.000 0.217 681 A C 2.097 179.663 177.584 -0.029 0.000 1.181 681 A CA 2.041 54.041 52.037 -0.061 0.000 0.623 681 A CB -0.607 18.421 19.000 0.047 0.000 0.818 681 A HN 0.583 nan 8.150 nan 0.000 0.443 682 N N 0.309 118.997 118.700 -0.020 0.000 2.171 682 N HA -0.048 4.694 4.740 0.002 0.000 0.184 682 N C 1.901 177.438 175.510 0.045 0.000 1.021 682 N CA 1.513 54.578 53.050 0.024 0.000 0.854 682 N CB -0.584 37.913 38.487 0.017 0.000 0.994 682 N HN 0.441 nan 8.380 nan 0.000 0.426 683 A N 0.985 123.798 122.820 -0.011 0.000 1.933 683 A HA -0.026 4.295 4.320 0.002 0.000 0.218 683 A C 2.320 179.922 177.584 0.030 0.000 1.175 683 A CA 0.867 52.934 52.037 0.050 0.000 0.628 683 A CB -0.666 18.421 19.000 0.145 0.000 0.814 683 A HN 0.214 nan 8.150 nan 0.000 0.444 684 L N -1.015 120.076 121.223 -0.221 0.000 2.217 684 L HA -0.107 4.235 4.340 0.002 0.000 0.211 684 L C 2.859 179.733 176.870 0.007 0.000 1.107 684 L CA 0.813 55.426 54.840 -0.379 0.000 0.783 684 L CB -0.249 41.107 42.059 -1.172 0.000 0.919 684 L HN 0.427 nan 8.230 nan 0.000 0.442 685 A N -1.720 121.163 122.820 0.106 0.000 2.067 685 A HA -0.182 4.139 4.320 0.002 0.000 0.217 685 A C 2.139 179.897 177.584 0.290 0.000 1.156 685 A CA 0.605 52.750 52.037 0.179 0.000 0.683 685 A CB -0.705 18.336 19.000 0.069 0.000 0.808 685 A HN 0.418 nan 8.150 nan 0.000 0.455 686 H N 0.974 120.149 119.070 0.175 0.000 2.321 686 H HA -0.118 4.440 4.556 0.002 0.000 0.295 686 H C 0.474 175.921 175.328 0.198 0.000 1.102 686 H CA 1.823 57.963 56.048 0.154 0.000 1.266 686 H CB 0.160 29.982 29.762 0.100 0.000 1.363 686 H HN 0.319 nan 8.280 nan 0.000 0.492 687 K N 0.422 120.948 120.400 0.210 0.000 2.596 687 K HA 0.033 4.354 4.320 0.002 0.000 0.211 687 K C -0.554 176.162 176.600 0.193 0.000 1.046 687 K CA -0.160 56.203 56.287 0.128 0.000 1.202 687 K CB -0.363 32.207 32.500 0.116 0.000 0.925 687 K HN 0.308 nan 8.250 nan 0.000 0.486 688 Y N 1.722 122.090 120.300 0.114 0.000 2.359 688 Y HA 0.001 4.554 4.550 0.004 0.000 0.330 688 Y C 1.074 177.058 175.900 0.140 0.000 1.143 688 Y CA -0.036 58.135 58.100 0.117 0.000 1.318 688 Y CB 0.538 39.036 38.460 0.064 0.000 1.234 688 Y HN 0.328 nan 8.280 nan 0.000 0.522 689 H N 0.000 119.134 119.070 0.107 0.000 2.539 689 H HA 0.000 4.557 4.556 0.002 0.000 0.296 689 H CA 0.000 56.085 56.048 0.062 0.000 1.023 689 H CB 0.000 29.772 29.762 0.017 0.000 1.292 689 H HN 0.000 nan 8.280 nan 0.000 0.496