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 3fa2_1_A DATA FIRST_RESID 566 DATA SEQUENCE RDGPLVLIGS GLSSEQQKML SELAVILKAK KYTEFDSTVT HVVVPGDAVQ DATA SEQUENCE STLKCMLGIL NGCWILKFEW VKACLRRKVC EQEEKYEIPE GPRRSRLNRE DATA SEQUENCE QLLPKLFDGC YFYLWGTFKH HPKDNLIKLV TAGGGQILSR KPKXXSDVTQ DATA SEQUENCE TINTVAYHAR XXSDQRFCTQ YIIYEDLCNY XXXRVRQGKV WKAPSSWFID DATA SEQUENCE CVMSFELLPL 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 566 R HA 0.000 nan 4.340 nan 0.000 0.208 566 R C 0.000 176.312 176.300 0.020 0.000 0.893 566 R CA 0.000 56.110 56.100 0.017 0.000 0.921 566 R CB 0.000 30.308 30.300 0.013 0.000 0.687 567 D N 0.403 120.820 120.400 0.028 0.000 2.339 567 D HA 0.211 4.852 4.640 0.001 0.000 0.245 567 D C 0.492 176.807 176.300 0.025 0.000 1.115 567 D CA 0.414 54.435 54.000 0.034 0.000 0.917 567 D CB 1.192 42.026 40.800 0.057 0.000 1.192 567 D HN 0.596 nan 8.370 nan 0.000 0.428 568 G N 1.018 109.831 108.800 0.022 0.000 2.651 568 G HA2 0.330 4.291 3.960 0.001 0.000 0.260 568 G HA3 0.330 4.291 3.960 0.001 0.000 0.260 568 G C -2.263 172.644 174.900 0.010 0.000 1.216 568 G CA -0.677 44.431 45.100 0.012 0.000 0.913 568 G HN 0.279 nan 8.290 nan 0.000 0.535 569 P HA 0.210 nan 4.420 nan 0.000 0.271 569 P C 0.193 177.476 177.300 -0.028 0.000 1.216 569 P CA -0.399 62.691 63.100 -0.017 0.000 0.776 569 P CB 0.642 32.326 31.700 -0.027 0.000 0.881 570 L N 1.627 122.827 121.223 -0.038 0.000 2.499 570 L HA 0.125 4.466 4.340 0.001 0.000 0.281 570 L C 0.104 176.905 176.870 -0.114 0.000 1.234 570 L CA 0.072 54.877 54.840 -0.058 0.000 0.839 570 L CB 0.108 42.077 42.059 -0.151 0.000 1.104 570 L HN 0.116 nan 8.230 nan 0.000 0.500 571 V N 4.422 124.260 119.914 -0.125 0.000 2.419 571 V HA 0.373 4.494 4.120 0.001 0.000 0.287 571 V C 0.015 175.980 176.094 -0.214 0.000 1.017 571 V CA -0.377 61.749 62.300 -0.290 0.000 0.844 571 V CB 1.473 33.048 31.823 -0.413 0.000 1.011 571 V HN 0.479 nan 8.190 nan 0.000 0.429 572 L N 5.292 126.403 121.223 -0.187 0.000 2.352 572 L HA 0.759 5.100 4.340 0.001 0.000 0.269 572 L C -0.426 176.442 176.870 -0.005 0.000 1.034 572 L CA -0.713 54.108 54.840 -0.031 0.000 0.806 572 L CB 2.051 44.124 42.059 0.023 0.000 1.244 572 L HN 0.508 nan 8.230 nan 0.000 0.447 573 I N -0.370 120.259 120.570 0.097 0.000 2.841 573 I HA 0.619 4.790 4.170 0.001 0.000 0.298 573 I C -0.698 175.522 176.117 0.171 0.000 1.304 573 I CA -0.267 61.118 61.300 0.142 0.000 1.019 573 I CB 2.344 40.449 38.000 0.175 0.000 1.282 573 I HN 0.657 nan 8.210 nan 0.000 0.432 574 G N 2.675 111.571 108.800 0.161 0.000 2.400 574 G HA2 0.585 4.546 3.960 0.001 0.000 0.333 574 G HA3 0.585 4.546 3.960 0.001 0.000 0.333 574 G C -1.503 173.473 174.900 0.127 0.000 1.143 574 G CA -0.436 44.756 45.100 0.153 0.000 0.914 574 G HN 0.490 nan 8.290 nan 0.000 0.480 575 S N -0.037 115.728 115.700 0.109 0.000 2.733 575 S HA 0.532 5.002 4.470 0.001 0.000 0.294 575 S C 0.767 175.399 174.600 0.053 0.000 1.149 575 S CA 0.630 58.879 58.200 0.081 0.000 1.034 575 S CB 0.625 63.875 63.200 0.082 0.000 1.015 575 S HN 2.347 nan 8.310 nan 0.000 0.486 576 G N 3.812 112.633 108.800 0.034 0.000 2.225 576 G HA2 -0.209 3.751 3.960 0.001 0.000 0.267 576 G HA3 -0.209 3.751 3.960 0.001 0.000 0.267 576 G C -0.034 174.859 174.900 -0.012 0.000 1.024 576 G CA 0.581 45.688 45.100 0.012 0.000 0.784 576 G HN 0.726 nan 8.290 nan 0.000 0.507 577 L N 0.182 121.395 121.223 -0.017 0.000 2.439 577 L HA 0.507 4.848 4.340 0.001 0.000 0.261 577 L C 1.492 178.305 176.870 -0.094 0.000 1.153 577 L CA -0.183 54.610 54.840 -0.078 0.000 0.808 577 L CB 1.266 43.289 42.059 -0.060 0.000 1.126 577 L HN 0.283 nan 8.230 nan 0.000 0.460 578 S N 0.292 115.894 115.700 -0.163 0.000 2.617 578 S HA 0.030 4.501 4.470 0.001 0.000 0.255 578 S C 1.245 175.791 174.600 -0.091 0.000 1.318 578 S CA -0.234 57.889 58.200 -0.127 0.000 0.978 578 S CB 1.060 64.159 63.200 -0.168 0.000 0.961 578 S HN 0.651 nan 8.310 nan 0.000 0.582 579 S N 0.927 116.590 115.700 -0.062 0.000 2.395 579 S HA -0.004 4.467 4.470 0.001 0.000 0.225 579 S C 1.825 176.405 174.600 -0.034 0.000 1.027 579 S CA 0.397 58.575 58.200 -0.035 0.000 0.965 579 S CB -0.320 62.866 63.200 -0.022 0.000 0.812 579 S HN 0.632 nan 8.310 nan 0.000 0.482 580 E N 1.858 122.029 120.200 -0.048 0.000 2.028 580 E HA -0.132 4.219 4.350 0.001 0.000 0.191 580 E C 2.193 178.774 176.600 -0.032 0.000 0.988 580 E CA 0.969 57.350 56.400 -0.032 0.000 0.799 580 E CB -0.491 29.189 29.700 -0.033 0.000 0.755 580 E HN 0.580 nan 8.360 nan 0.000 0.447 581 Q N 0.339 120.044 119.800 -0.157 0.000 2.152 581 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 581 Q C 2.207 178.202 176.000 -0.008 0.000 0.985 581 Q CA 1.664 57.276 55.803 -0.319 0.000 0.863 581 Q CB -0.138 28.082 28.738 -0.863 0.000 0.904 581 Q HN 0.103 nan 8.270 nan 0.000 0.422 582 Q N 0.856 120.646 119.800 -0.017 0.000 2.123 582 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 582 Q C 1.531 177.569 176.000 0.062 0.000 0.966 582 Q CA 1.478 57.308 55.803 0.045 0.000 0.845 582 Q CB 0.195 28.946 28.738 0.021 0.000 0.907 582 Q HN 0.210 nan 8.270 nan 0.000 0.439 583 K N -0.481 119.945 120.400 0.043 0.000 2.002 583 K HA -0.115 4.205 4.320 0.001 0.000 0.209 583 K C 2.173 178.807 176.600 0.058 0.000 1.048 583 K CA 1.680 57.991 56.287 0.040 0.000 0.930 583 K CB -0.233 32.282 32.500 0.025 0.000 0.714 583 K HN 0.264 nan 8.250 nan 0.000 0.438 584 M N 0.579 120.238 119.600 0.099 0.000 2.106 584 M HA -0.223 4.257 4.480 0.001 0.000 0.259 584 M C 2.307 178.663 176.300 0.094 0.000 1.068 584 M CA 1.393 56.768 55.300 0.126 0.000 1.100 584 M CB -0.357 32.421 32.600 0.296 0.000 1.351 584 M HN 0.122 nan 8.290 nan 0.000 0.404 585 L N 0.118 121.437 121.223 0.160 0.000 2.056 585 L HA -0.144 4.196 4.340 0.001 0.000 0.207 585 L C 2.701 179.596 176.870 0.040 0.000 1.078 585 L CA 2.057 56.967 54.840 0.115 0.000 0.749 585 L CB -0.510 41.668 42.059 0.198 0.000 0.901 585 L HN 0.369 nan 8.230 nan 0.000 0.433 586 S N -1.622 114.104 115.700 0.044 0.000 2.402 586 S HA -0.226 4.244 4.470 0.001 0.000 0.229 586 S C 1.919 176.514 174.600 -0.007 0.000 1.021 586 S CA 1.045 59.256 58.200 0.020 0.000 0.974 586 S CB -0.639 62.578 63.200 0.029 0.000 0.800 586 S HN 0.639 nan 8.310 nan 0.000 0.484 587 E N 0.594 120.787 120.200 -0.012 0.000 2.204 587 E HA -0.109 4.241 4.350 0.001 0.000 0.194 587 E C 1.933 178.492 176.600 -0.070 0.000 0.989 587 E CA 0.879 57.258 56.400 -0.034 0.000 0.824 587 E CB -0.177 29.506 29.700 -0.029 0.000 0.756 587 E HN 0.521 nan 8.360 nan 0.000 0.477 588 L N 0.545 121.711 121.223 -0.094 0.000 2.072 588 L HA 0.025 4.366 4.340 0.001 0.000 0.205 588 L C 2.233 179.028 176.870 -0.124 0.000 1.079 588 L CA 1.880 56.627 54.840 -0.154 0.000 0.752 588 L CB -0.570 41.351 42.059 -0.231 0.000 0.906 588 L HN 0.149 nan 8.230 nan 0.000 0.436 589 A N -0.418 122.352 122.820 -0.084 0.000 1.865 589 A HA -0.200 4.121 4.320 0.001 0.000 0.217 589 A C 2.306 179.852 177.584 -0.063 0.000 1.191 589 A CA 2.770 54.765 52.037 -0.070 0.000 0.623 589 A CB -1.468 17.505 19.000 -0.044 0.000 0.826 589 A HN 0.495 nan 8.150 nan 0.000 0.444 590 V N -1.777 118.107 119.914 -0.049 0.000 2.407 590 V HA -0.218 3.903 4.120 0.001 0.000 0.248 590 V C 2.262 178.323 176.094 -0.054 0.000 1.055 590 V CA 1.947 64.222 62.300 -0.042 0.000 1.049 590 V CB -0.939 30.865 31.823 -0.031 0.000 0.662 590 V HN 0.487 nan 8.190 nan 0.000 0.455 591 I N -0.010 120.518 120.570 -0.070 0.000 2.226 591 I HA -0.174 3.997 4.170 0.001 0.000 0.245 591 I C 2.373 178.437 176.117 -0.088 0.000 1.100 591 I CA 1.848 63.099 61.300 -0.081 0.000 1.374 591 I CB -0.118 37.820 38.000 -0.104 0.000 1.057 591 I HN 0.289 nan 8.210 nan 0.000 0.413 592 L N 0.194 121.356 121.223 -0.103 0.000 2.599 592 L HA -0.007 4.334 4.340 0.001 0.000 0.230 592 L C 0.536 177.362 176.870 -0.072 0.000 1.141 592 L CA -0.011 54.769 54.840 -0.099 0.000 0.877 592 L CB -0.188 41.795 42.059 -0.127 0.000 1.009 592 L HN 0.200 nan 8.230 nan 0.000 0.447 593 K N 0.769 121.132 120.400 -0.062 0.000 3.585 593 K HA -0.170 4.151 4.320 0.001 0.000 0.275 593 K C -0.704 175.867 176.600 -0.048 0.000 1.026 593 K CA 0.721 56.980 56.287 -0.046 0.000 0.800 593 K CB -1.100 31.377 32.500 -0.038 0.000 1.401 593 K HN 0.416 nan 8.250 nan 0.000 0.453 594 A N 1.292 124.079 122.820 -0.056 0.000 2.583 594 A HA 0.743 5.064 4.320 0.001 0.000 0.289 594 A C -1.033 176.509 177.584 -0.070 0.000 1.151 594 A CA -0.940 51.057 52.037 -0.068 0.000 0.695 594 A CB 0.952 19.898 19.000 -0.090 0.000 1.290 594 A HN 0.215 nan 8.150 nan 0.000 0.419 595 K N 0.631 120.968 120.400 -0.104 0.000 2.144 595 K HA 0.460 4.781 4.320 0.001 0.000 0.270 595 K C -0.370 176.132 176.600 -0.164 0.000 1.005 595 K CA -0.396 55.827 56.287 -0.107 0.000 0.932 595 K CB 1.256 33.672 32.500 -0.139 0.000 1.021 595 K HN 0.596 nan 8.250 nan 0.000 0.462 596 K N 2.332 122.697 120.400 -0.058 0.000 2.270 596 K HA 0.268 4.589 4.320 0.001 0.000 0.255 596 K C -1.321 175.376 176.600 0.161 0.000 0.936 596 K CA -0.642 55.628 56.287 -0.028 0.000 0.809 596 K CB 0.777 33.294 32.500 0.029 0.000 1.131 596 K HN 0.344 nan 8.250 nan 0.000 0.427 597 Y N 0.667 120.973 120.300 0.011 0.000 2.567 597 Y HA 0.221 4.772 4.550 0.001 0.000 0.333 597 Y C 1.471 177.389 175.900 0.030 0.000 1.106 597 Y CA -1.152 56.952 58.100 0.007 0.000 1.157 597 Y CB 1.997 40.443 38.460 -0.023 0.000 1.277 597 Y HN 0.824 nan 8.280 nan 0.000 0.490 598 T N -3.474 111.192 114.554 0.186 0.000 2.969 598 T HA 0.259 4.610 4.350 0.001 0.000 0.250 598 T C 0.008 174.775 174.700 0.111 0.000 1.021 598 T CA 0.088 62.260 62.100 0.120 0.000 1.003 598 T CB 0.378 69.290 68.868 0.073 0.000 1.040 598 T HN 0.362 nan 8.240 nan 0.000 0.492 599 E N 0.915 121.167 120.200 0.087 0.000 2.199 599 E HA 0.453 4.804 4.350 0.001 0.000 0.269 599 E C -1.484 175.197 176.600 0.135 0.000 0.899 599 E CA -0.996 55.459 56.400 0.092 0.000 0.772 599 E CB 2.125 31.838 29.700 0.021 0.000 1.155 599 E HN 0.341 nan 8.360 nan 0.000 0.408 600 F N 1.990 121.982 119.950 0.069 0.000 2.506 600 F HA 0.150 4.678 4.527 0.001 0.000 0.351 600 F C 0.325 176.175 175.800 0.084 0.000 1.136 600 F CA 0.666 58.727 58.000 0.100 0.000 1.298 600 F CB 0.618 39.659 39.000 0.069 0.000 1.145 600 F HN 0.282 nan 8.300 nan 0.000 0.593 601 D N 1.465 121.542 120.400 -0.539 0.000 2.602 601 D HA 0.175 4.816 4.640 0.001 0.000 0.236 601 D C 0.366 176.400 176.300 -0.444 0.000 1.209 601 D CA 0.016 53.876 54.000 -0.234 0.000 0.831 601 D CB 2.080 42.845 40.800 -0.058 0.000 1.478 601 D HN 0.421 nan 8.370 nan 0.000 0.438 602 S N 0.081 115.744 115.700 -0.062 0.000 2.440 602 S HA -0.188 4.283 4.470 0.001 0.000 0.238 602 S C 1.639 176.197 174.600 -0.070 0.000 1.010 602 S CA 1.797 59.997 58.200 -0.000 0.000 0.972 602 S CB -0.826 62.410 63.200 0.060 0.000 0.774 602 S HN 0.622 nan 8.310 nan 0.000 0.501 603 T N -0.559 113.954 114.554 -0.069 0.000 3.085 603 T HA 0.202 4.552 4.350 0.001 0.000 0.263 603 T C 0.605 175.231 174.700 -0.122 0.000 1.127 603 T CA -0.055 62.020 62.100 -0.043 0.000 1.103 603 T CB -0.721 68.171 68.868 0.040 0.000 0.921 603 T HN 0.181 nan 8.240 nan 0.000 0.510 604 V N 3.822 123.582 119.914 -0.256 0.000 2.493 604 V HA 0.109 4.230 4.120 0.001 0.000 0.292 604 V C 2.005 178.034 176.094 -0.108 0.000 1.016 604 V CA 0.905 63.035 62.300 -0.284 0.000 1.097 604 V CB 0.497 31.994 31.823 -0.545 0.000 0.947 604 V HN 0.757 nan 8.190 nan 0.000 0.479 605 T N 1.738 116.299 114.554 0.012 0.000 3.010 605 T HA 0.088 4.439 4.350 0.001 0.000 0.252 605 T C 0.478 175.284 174.700 0.176 0.000 1.047 605 T CA 0.372 62.563 62.100 0.153 0.000 1.140 605 T CB 0.054 69.109 68.868 0.313 0.000 0.885 605 T HN 0.657 nan 8.240 nan 0.000 0.464 606 H N -0.125 118.949 119.070 0.007 0.000 2.667 606 H HA 0.726 5.283 4.556 0.001 0.000 0.353 606 H C -1.311 174.042 175.328 0.042 0.000 1.072 606 H CA -0.937 55.114 56.048 0.006 0.000 1.214 606 H CB 2.040 31.728 29.762 -0.124 0.000 1.600 606 H HN 0.054 nan 8.280 nan 0.000 0.527 607 V N 3.940 123.952 119.914 0.164 0.000 2.409 607 V HA 0.333 4.454 4.120 0.001 0.000 0.291 607 V C -0.374 175.807 176.094 0.145 0.000 1.020 607 V CA -0.791 61.612 62.300 0.172 0.000 0.848 607 V CB 1.737 33.668 31.823 0.181 0.000 0.990 607 V HN 0.522 nan 8.190 nan 0.000 0.430 608 V N 5.985 126.008 119.914 0.183 0.000 2.398 608 V HA 0.527 4.648 4.120 0.001 0.000 0.286 608 V C 0.120 176.336 176.094 0.203 0.000 1.026 608 V CA -0.544 61.889 62.300 0.221 0.000 0.868 608 V CB 1.713 33.732 31.823 0.326 0.000 0.982 608 V HN 0.750 nan 8.190 nan 0.000 0.443 609 V N 3.868 123.892 119.914 0.183 0.000 2.966 609 V HA 0.627 4.747 4.120 0.001 0.000 0.317 609 V C -1.633 174.560 176.094 0.165 0.000 1.070 609 V CA -1.647 60.737 62.300 0.140 0.000 1.008 609 V CB 1.739 33.622 31.823 0.101 0.000 1.070 609 V HN 0.597 nan 8.190 nan 0.000 0.457 610 P HA 0.168 nan 4.420 nan 0.000 0.219 610 P C 0.875 178.234 177.300 0.098 0.000 1.154 610 P CA 1.557 64.685 63.100 0.047 0.000 0.826 610 P CB 0.290 31.973 31.700 -0.028 0.000 0.795 611 G N 0.627 109.479 108.800 0.087 0.000 3.434 611 G HA2 0.223 4.184 3.960 0.001 0.000 0.192 611 G HA3 0.223 4.184 3.960 0.001 0.000 0.192 611 G C 0.204 175.165 174.900 0.102 0.000 1.704 611 G CA 0.566 45.716 45.100 0.084 0.000 0.936 611 G HN 0.246 nan 8.290 nan 0.000 0.623 612 D N -0.757 119.688 120.400 0.076 0.000 2.409 612 D HA 0.317 4.958 4.640 0.001 0.000 0.301 612 D C 1.251 177.582 176.300 0.052 0.000 1.095 612 D CA 0.427 54.470 54.000 0.072 0.000 0.929 612 D CB -0.567 40.270 40.800 0.061 0.000 1.623 612 D HN 0.535 nan 8.370 nan 0.000 0.506 613 A N 1.495 124.338 122.820 0.040 0.000 2.531 613 A HA 0.391 4.711 4.320 0.001 0.000 0.236 613 A C 0.368 177.969 177.584 0.029 0.000 1.062 613 A CA -0.267 51.787 52.037 0.027 0.000 0.760 613 A CB 0.285 19.298 19.000 0.021 0.000 0.995 613 A HN 0.232 nan 8.150 nan 0.000 0.501 614 V N 2.337 122.261 119.914 0.016 0.000 2.834 614 V HA 0.275 4.395 4.120 0.001 0.000 0.301 614 V C 0.361 176.461 176.094 0.010 0.000 1.066 614 V CA -0.150 62.157 62.300 0.011 0.000 1.052 614 V CB 1.298 33.116 31.823 -0.009 0.000 1.021 614 V HN 1.004 nan 8.190 nan 0.000 0.480 615 Q N 2.607 122.415 119.800 0.014 0.000 2.245 615 Q HA 0.335 4.676 4.340 0.001 0.000 0.256 615 Q C 0.303 176.315 176.000 0.020 0.000 0.942 615 Q CA -0.241 55.575 55.803 0.020 0.000 0.896 615 Q CB 1.783 30.538 28.738 0.028 0.000 1.272 615 Q HN 0.847 nan 8.270 nan 0.000 0.442 616 S N 1.785 117.511 115.700 0.044 0.000 2.763 616 S HA 0.036 4.506 4.470 0.001 0.000 0.237 616 S C 0.153 174.848 174.600 0.158 0.000 0.966 616 S CA -0.023 58.230 58.200 0.087 0.000 1.017 616 S CB -0.606 62.677 63.200 0.140 0.000 0.780 616 S HN 0.709 nan 8.310 nan 0.000 0.476 617 T N -0.705 113.896 114.554 0.079 0.000 2.766 617 T HA 0.241 4.592 4.350 0.001 0.000 0.295 617 T C 1.244 175.976 174.700 0.053 0.000 1.024 617 T CA -0.605 61.536 62.100 0.068 0.000 1.018 617 T CB 0.591 69.480 68.868 0.035 0.000 1.002 617 T HN 0.143 nan 8.240 nan 0.000 0.532 618 L N 0.766 122.015 121.223 0.042 0.000 2.093 618 L HA 0.078 4.419 4.340 0.001 0.000 0.208 618 L C 2.603 179.403 176.870 -0.118 0.000 1.085 618 L CA 1.706 56.541 54.840 -0.009 0.000 0.755 618 L CB -0.743 41.323 42.059 0.012 0.000 0.904 618 L HN 0.751 nan 8.230 nan 0.000 0.435 619 K N -1.356 119.002 120.400 -0.071 0.000 2.002 619 K HA -0.172 4.148 4.320 0.001 0.000 0.209 619 K C 2.144 178.638 176.600 -0.176 0.000 1.048 619 K CA 1.768 57.996 56.287 -0.098 0.000 0.930 619 K CB -0.636 31.918 32.500 0.090 0.000 0.714 619 K HN 0.407 nan 8.250 nan 0.000 0.438 620 C N 0.890 120.146 119.300 -0.072 0.000 2.429 620 C HA -0.084 4.376 4.460 0.001 0.000 0.277 620 C C 2.685 177.589 174.990 -0.144 0.000 1.262 620 C CA 0.740 59.718 59.018 -0.066 0.000 1.733 620 C CB -0.609 27.118 27.740 -0.021 0.000 2.010 620 C HN 0.467 nan 8.230 nan 0.000 0.483 621 M N 0.046 119.550 119.600 -0.159 0.000 2.099 621 M HA -0.126 4.355 4.480 0.001 0.000 0.262 621 M C 2.149 178.277 176.300 -0.287 0.000 1.067 621 M CA 1.753 56.937 55.300 -0.194 0.000 1.124 621 M CB -0.477 32.029 32.600 -0.157 0.000 1.353 621 M HN 0.344 nan 8.290 nan 0.000 0.410 622 L N -0.450 120.508 121.223 -0.442 0.000 2.127 622 L HA -0.155 4.185 4.340 0.001 0.000 0.211 622 L C 2.593 179.017 176.870 -0.743 0.000 1.089 622 L CA 1.242 55.665 54.840 -0.695 0.000 0.757 622 L CB -1.099 40.273 42.059 -1.145 0.000 0.899 622 L HN 0.437 nan 8.230 nan 0.000 0.434 623 G N 0.078 108.502 108.800 -0.627 0.000 2.402 623 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 623 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 623 G C 1.573 176.407 174.900 -0.110 0.000 1.162 623 G CA 0.440 45.472 45.100 -0.114 0.000 0.777 623 G HN 0.252 nan 8.290 nan 0.000 0.539 624 I N 0.590 121.054 120.570 -0.176 0.000 2.179 624 I HA -0.150 4.021 4.170 0.001 0.000 0.242 624 I C 2.654 178.637 176.117 -0.223 0.000 1.088 624 I CA 0.922 62.099 61.300 -0.204 0.000 1.357 624 I CB -0.314 37.581 38.000 -0.176 0.000 1.051 624 I HN 0.128 nan 8.210 nan 0.000 0.409 625 L N 0.364 121.483 121.223 -0.174 0.000 2.201 625 L HA -0.178 4.163 4.340 0.001 0.000 0.212 625 L C 1.952 178.761 176.870 -0.102 0.000 1.105 625 L CA 1.072 55.838 54.840 -0.123 0.000 0.775 625 L CB -0.744 41.241 42.059 -0.124 0.000 0.913 625 L HN 0.310 nan 8.230 nan 0.000 0.440 626 N N 0.383 119.040 118.700 -0.072 0.000 2.467 626 N HA -0.007 4.734 4.740 0.001 0.000 0.184 626 N C 1.157 176.609 175.510 -0.097 0.000 1.106 626 N CA 0.800 53.852 53.050 0.002 0.000 0.892 626 N CB 0.245 38.866 38.487 0.223 0.000 0.969 626 N HN 0.275 nan 8.380 nan 0.000 0.454 627 G N -0.163 108.509 108.800 -0.214 0.000 2.221 627 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 627 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 627 G C 0.164 174.867 174.900 -0.328 0.000 1.041 627 G CA 0.397 45.301 45.100 -0.326 0.000 0.807 627 G HN 0.398 nan 8.290 nan 0.000 0.502 628 C N -0.890 118.273 119.300 -0.228 0.000 2.580 628 C HA 0.480 4.941 4.460 0.001 0.000 0.371 628 C C 1.241 176.017 174.990 -0.357 0.000 1.308 628 C CA -0.666 58.219 59.018 -0.220 0.000 2.428 628 C CB -0.132 27.600 27.740 -0.014 0.000 2.529 628 C HN 0.472 nan 8.230 nan 0.000 0.657 629 W N 2.083 123.164 121.300 -0.364 0.000 2.322 629 W HA 0.358 5.019 4.660 0.001 0.000 0.328 629 W C -0.048 176.305 176.519 -0.277 0.000 1.395 629 W CA -0.180 56.914 57.345 -0.418 0.000 1.267 629 W CB 0.145 29.142 29.460 -0.771 0.000 1.259 629 W HN 0.253 nan 8.180 nan 0.000 0.560 630 I N 6.217 126.810 120.570 0.039 0.000 2.390 630 I HA 0.352 4.523 4.170 0.001 0.000 0.283 630 I C -0.501 175.653 176.117 0.063 0.000 1.016 630 I CA -0.994 60.326 61.300 0.033 0.000 1.151 630 I CB 0.091 38.087 38.000 -0.006 0.000 1.293 630 I HN 0.269 nan 8.210 nan 0.000 0.458 631 L N 4.805 126.059 121.223 0.051 0.000 2.354 631 L HA 0.516 4.857 4.340 0.001 0.000 0.269 631 L C 0.261 177.221 176.870 0.148 0.000 1.005 631 L CA -1.162 53.714 54.840 0.060 0.000 0.819 631 L CB 2.059 44.031 42.059 -0.145 0.000 1.311 631 L HN 0.381 nan 8.230 nan 0.000 0.423 632 K N 0.341 120.861 120.400 0.202 0.000 2.397 632 K HA -0.025 4.295 4.320 0.001 0.000 0.265 632 K C 0.497 177.268 176.600 0.285 0.000 0.982 632 K CA 0.168 56.600 56.287 0.242 0.000 0.931 632 K CB 0.324 32.977 32.500 0.254 0.000 0.943 632 K HN 0.389 nan 8.250 nan 0.000 0.501 633 F N 2.059 122.091 119.950 0.137 0.000 2.407 633 F HA -0.096 4.431 4.527 0.001 0.000 0.299 633 F C 1.498 177.341 175.800 0.072 0.000 1.097 633 F CA 1.145 59.209 58.000 0.108 0.000 1.422 633 F CB -0.046 38.997 39.000 0.070 0.000 1.067 633 F HN 0.705 nan 8.300 nan 0.000 0.539 634 E N -1.422 118.853 120.200 0.125 0.000 2.331 634 E HA -0.305 4.046 4.350 0.001 0.000 0.199 634 E C 1.877 178.326 176.600 -0.251 0.000 1.008 634 E CA 1.274 57.697 56.400 0.038 0.000 0.843 634 E CB -1.143 28.699 29.700 0.237 0.000 0.761 634 E HN 0.642 nan 8.360 nan 0.000 0.507 635 W N 1.609 122.525 121.300 -0.642 0.000 2.381 635 W HA -0.118 4.543 4.660 0.001 0.000 0.301 635 W C 1.904 177.961 176.519 -0.769 0.000 1.205 635 W CA 1.350 57.966 57.345 -1.215 0.000 1.285 635 W CB -0.316 28.673 29.460 -0.784 0.000 1.133 635 W HN -0.097 nan 8.180 nan 0.000 0.521 636 V N 1.526 120.986 119.914 -0.756 0.000 2.358 636 V HA -0.299 3.822 4.120 0.001 0.000 0.246 636 V C 2.342 177.955 176.094 -0.801 0.000 1.047 636 V CA 2.314 64.055 62.300 -0.931 0.000 1.035 636 V CB -0.939 30.299 31.823 -0.976 0.000 0.658 636 V HN 0.122 nan 8.190 nan 0.000 0.452 637 K N 0.713 120.681 120.400 -0.719 0.000 2.001 637 K HA -0.233 4.087 4.320 0.001 0.000 0.214 637 K C 2.325 178.705 176.600 -0.366 0.000 1.050 637 K CA 1.834 57.872 56.287 -0.416 0.000 0.934 637 K CB -0.590 31.767 32.500 -0.237 0.000 0.718 637 K HN 0.463 nan 8.250 nan 0.000 0.443 638 A N 1.071 123.645 122.820 -0.411 0.000 1.940 638 A HA -0.197 4.124 4.320 0.001 0.000 0.219 638 A C 2.445 179.787 177.584 -0.403 0.000 1.176 638 A CA 1.649 53.489 52.037 -0.328 0.000 0.631 638 A CB -1.015 17.821 19.000 -0.273 0.000 0.814 638 A HN 0.464 nan 8.150 nan 0.000 0.446 639 C N -1.164 117.750 119.300 -0.643 0.000 2.453 639 C HA -0.041 4.420 4.460 0.001 0.000 0.277 639 C C 2.531 177.282 174.990 -0.398 0.000 1.262 639 C CA 0.964 59.617 59.018 -0.609 0.000 1.718 639 C CB -1.354 25.823 27.740 -0.939 0.000 2.031 639 C HN 0.551 nan 8.230 nan 0.000 0.480 640 L N 0.857 121.856 121.223 -0.372 0.000 2.027 640 L HA -0.042 4.299 4.340 0.001 0.000 0.206 640 L C 2.595 179.354 176.870 -0.184 0.000 1.074 640 L CA 1.538 56.230 54.840 -0.247 0.000 0.745 640 L CB -1.237 40.692 42.059 -0.217 0.000 0.898 640 L HN 0.307 nan 8.230 nan 0.000 0.433 641 R N -0.454 119.936 120.500 -0.184 0.000 2.139 641 R HA -0.206 4.135 4.340 0.001 0.000 0.243 641 R C 2.226 178.456 176.300 -0.116 0.000 1.145 641 R CA 1.758 57.780 56.100 -0.130 0.000 0.976 641 R CB 0.017 30.245 30.300 -0.119 0.000 0.866 641 R HN 0.187 nan 8.270 nan 0.000 0.449 642 R N -0.398 120.016 120.500 -0.144 0.000 2.373 642 R HA 0.124 4.464 4.340 0.001 0.000 0.221 642 R C -0.075 176.153 176.300 -0.119 0.000 0.893 642 R CA 0.125 56.154 56.100 -0.117 0.000 1.049 642 R CB 0.591 30.823 30.300 -0.113 0.000 1.119 642 R HN 0.011 nan 8.270 nan 0.000 0.535 643 K N -0.044 120.267 120.400 -0.149 0.000 3.071 643 K HA -0.148 4.172 4.320 0.001 0.000 0.265 643 K C -0.791 175.729 176.600 -0.132 0.000 1.060 643 K CA 0.884 57.088 56.287 -0.139 0.000 0.767 643 K CB -1.928 30.511 32.500 -0.101 0.000 1.241 643 K HN 0.242 nan 8.250 nan 0.000 0.486 644 V N -4.409 115.409 119.914 -0.160 0.000 3.102 644 V HA 0.495 4.615 4.120 0.001 0.000 0.312 644 V C 0.328 176.310 176.094 -0.186 0.000 1.135 644 V CA -1.331 60.887 62.300 -0.136 0.000 1.022 644 V CB 2.088 33.852 31.823 -0.098 0.000 1.056 644 V HN 0.223 nan 8.190 nan 0.000 0.436 645 C N 2.688 121.910 119.300 -0.130 0.000 2.624 645 C HA 0.365 4.826 4.460 0.001 0.000 0.397 645 C C 0.536 175.491 174.990 -0.058 0.000 1.331 645 C CA -0.005 58.952 59.018 -0.103 0.000 1.716 645 C CB -1.441 26.290 27.740 -0.015 0.000 2.452 645 C HN 0.920 nan 8.230 nan 0.000 0.586 646 E N 3.491 123.637 120.200 -0.090 0.000 2.313 646 E HA 0.115 4.466 4.350 0.001 0.000 0.272 646 E C -0.147 176.593 176.600 0.232 0.000 1.038 646 E CA -0.078 56.340 56.400 0.030 0.000 0.863 646 E CB 0.889 30.538 29.700 -0.085 0.000 1.060 646 E HN 0.745 nan 8.360 nan 0.000 0.402 647 Q N 1.629 121.524 119.800 0.157 0.000 2.300 647 Q HA -0.068 4.273 4.340 0.001 0.000 0.280 647 Q C 0.071 176.111 176.000 0.066 0.000 1.033 647 Q CA 0.332 56.179 55.803 0.073 0.000 0.903 647 Q CB 0.544 29.305 28.738 0.038 0.000 1.195 647 Q HN 0.390 nan 8.270 nan 0.000 0.386 648 E N 2.875 122.869 120.200 -0.343 0.000 2.158 648 E HA -0.160 4.191 4.350 0.001 0.000 0.191 648 E C 1.248 177.590 176.600 -0.429 0.000 0.982 648 E CA 0.958 56.920 56.400 -0.731 0.000 0.823 648 E CB 0.234 28.632 29.700 -2.169 0.000 0.766 648 E HN 0.647 nan 8.360 nan 0.000 0.468 649 E N 0.973 121.002 120.200 -0.284 0.000 2.147 649 E HA -0.255 4.095 4.350 0.001 0.000 0.199 649 E C 1.762 178.339 176.600 -0.037 0.000 1.005 649 E CA 1.369 57.780 56.400 0.019 0.000 0.810 649 E CB -0.110 29.643 29.700 0.087 0.000 0.736 649 E HN 0.126 nan 8.360 nan 0.000 0.460 650 K N -0.551 119.747 120.400 -0.170 0.000 2.209 650 K HA -0.154 4.166 4.320 0.001 0.000 0.204 650 K C 0.957 177.297 176.600 -0.434 0.000 1.048 650 K CA 1.216 57.277 56.287 -0.375 0.000 0.940 650 K CB -0.010 32.108 32.500 -0.638 0.000 0.729 650 K HN 0.244 nan 8.250 nan 0.000 0.451 651 Y N 0.505 120.805 120.300 0.001 0.000 2.449 651 Y HA 0.228 4.779 4.550 0.001 0.000 0.254 651 Y C 0.311 176.216 175.900 0.007 0.000 1.140 651 Y CA -0.480 57.634 58.100 0.023 0.000 1.272 651 Y CB 0.187 38.692 38.460 0.075 0.000 1.114 651 Y HN 0.044 nan 8.280 nan 0.000 0.525 652 E N 1.616 121.893 120.200 0.129 0.000 2.413 652 E HA 0.056 4.407 4.350 0.001 0.000 0.263 652 E C -0.508 176.153 176.600 0.101 0.000 1.015 652 E CA -0.110 56.393 56.400 0.172 0.000 0.916 652 E CB 0.480 30.371 29.700 0.319 0.000 0.947 652 E HN 0.228 nan 8.360 nan 0.000 0.440 653 I N 7.494 128.110 120.570 0.078 0.000 2.396 653 I HA 0.141 4.312 4.170 0.001 0.000 0.289 653 I C -1.780 174.344 176.117 0.012 0.000 1.056 653 I CA -1.832 59.494 61.300 0.042 0.000 1.365 653 I CB 0.771 38.792 38.000 0.035 0.000 1.407 653 I HN 0.427 nan 8.210 nan 0.000 0.509 654 P HA 0.245 nan 4.420 nan 0.000 0.276 654 P C -0.186 177.100 177.300 -0.023 0.000 1.261 654 P CA 0.054 63.150 63.100 -0.008 0.000 0.800 654 P CB 1.118 32.817 31.700 -0.002 0.000 1.066 655 E N -0.664 119.518 120.200 -0.030 0.000 2.661 655 E HA -0.179 4.172 4.350 0.001 0.000 0.295 655 E C 1.545 178.115 176.600 -0.050 0.000 1.327 655 E CA 1.325 57.705 56.400 -0.033 0.000 1.305 655 E CB -2.210 27.474 29.700 -0.028 0.000 1.890 655 E HN 0.591 nan 8.360 nan 0.000 0.581 656 G N 2.299 111.070 108.800 -0.048 0.000 2.476 656 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 656 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 656 G C -1.074 173.745 174.900 -0.135 0.000 1.164 656 G CA 2.088 47.160 45.100 -0.046 0.000 0.768 656 G HN 0.304 nan 8.290 nan 0.000 0.560 657 P HA -0.054 nan 4.420 nan 0.000 0.216 657 P C 1.865 178.998 177.300 -0.278 0.000 1.153 657 P CA 1.250 64.225 63.100 -0.209 0.000 0.848 657 P CB -0.071 31.552 31.700 -0.129 0.000 0.787 658 R N 0.103 120.480 120.500 -0.204 0.000 2.070 658 R HA -0.111 4.230 4.340 0.001 0.000 0.232 658 R C 2.358 178.504 176.300 -0.256 0.000 1.138 658 R CA 1.534 57.501 56.100 -0.221 0.000 0.936 658 R CB -0.460 29.770 30.300 -0.116 0.000 0.839 658 R HN -0.048 nan 8.270 nan 0.000 0.429 659 R N -0.159 120.227 120.500 -0.190 0.000 2.133 659 R HA -0.199 4.142 4.340 0.001 0.000 0.245 659 R C 2.588 178.646 176.300 -0.403 0.000 1.137 659 R CA 2.123 58.127 56.100 -0.160 0.000 0.947 659 R CB -0.570 29.727 30.300 -0.004 0.000 0.865 659 R HN 0.277 nan 8.270 nan 0.000 0.437 660 S N 0.147 115.401 115.700 -0.742 0.000 2.368 660 S HA -0.168 4.302 4.470 0.001 0.000 0.225 660 S C 2.009 176.148 174.600 -0.769 0.000 1.030 660 S CA 1.285 58.667 58.200 -1.363 0.000 0.999 660 S CB -0.112 62.339 63.200 -1.248 0.000 0.844 660 S HN 0.317 nan 8.310 nan 0.000 0.459 661 R N 0.255 120.413 120.500 -0.571 0.000 2.096 661 R HA 0.026 4.367 4.340 0.001 0.000 0.235 661 R C 2.215 178.272 176.300 -0.406 0.000 1.127 661 R CA 1.451 57.236 56.100 -0.525 0.000 0.968 661 R CB -0.371 29.517 30.300 -0.686 0.000 0.861 661 R HN 0.461 nan 8.270 nan 0.000 0.440 662 L N 0.509 121.534 121.223 -0.329 0.000 2.141 662 L HA -0.112 4.229 4.340 0.001 0.000 0.209 662 L C 2.164 178.939 176.870 -0.159 0.000 1.094 662 L CA 1.242 55.958 54.840 -0.207 0.000 0.763 662 L CB -0.482 41.491 42.059 -0.143 0.000 0.908 662 L HN 0.312 nan 8.230 nan 0.000 0.437 663 N N 0.228 118.811 118.700 -0.194 0.000 2.188 663 N HA -0.201 4.539 4.740 0.001 0.000 0.184 663 N C 2.049 177.486 175.510 -0.123 0.000 1.018 663 N CA 0.909 53.901 53.050 -0.096 0.000 0.858 663 N CB 0.042 38.492 38.487 -0.061 0.000 0.989 663 N HN 0.118 nan 8.380 nan 0.000 0.426 664 R N 0.785 121.155 120.500 -0.217 0.000 2.062 664 R HA -0.085 4.256 4.340 0.001 0.000 0.231 664 R C 1.661 177.875 176.300 -0.142 0.000 1.136 664 R CA 1.611 57.602 56.100 -0.180 0.000 0.948 664 R CB -0.244 29.916 30.300 -0.233 0.000 0.845 664 R HN 0.351 nan 8.270 nan 0.000 0.430 665 E N 0.293 120.394 120.200 -0.165 0.000 2.130 665 E HA -0.239 4.112 4.350 0.001 0.000 0.196 665 E C 1.822 178.372 176.600 -0.083 0.000 0.998 665 E CA 1.453 57.780 56.400 -0.122 0.000 0.806 665 E CB 0.013 29.633 29.700 -0.134 0.000 0.738 665 E HN 0.496 nan 8.360 nan 0.000 0.459 666 Q N -0.140 119.613 119.800 -0.079 0.000 2.365 666 Q HA 0.132 4.473 4.340 0.001 0.000 0.203 666 Q C 0.194 176.159 176.000 -0.057 0.000 0.929 666 Q CA -0.015 55.757 55.803 -0.053 0.000 0.948 666 Q CB 0.203 28.919 28.738 -0.036 0.000 1.043 666 Q HN 0.217 nan 8.270 nan 0.000 0.505 667 L N -0.229 120.953 121.223 -0.068 0.000 4.001 667 L HA -0.265 4.075 4.340 0.001 0.000 0.413 667 L C -0.410 176.404 176.870 -0.093 0.000 1.185 667 L CA 0.094 54.893 54.840 -0.069 0.000 0.963 667 L CB -1.950 40.078 42.059 -0.053 0.000 1.976 667 L HN 0.284 nan 8.230 nan 0.000 0.939 668 L N -0.039 121.118 121.223 -0.110 0.000 2.453 668 L HA 0.399 4.740 4.340 0.001 0.000 0.261 668 L C -1.368 175.384 176.870 -0.196 0.000 1.179 668 L CA -1.771 52.940 54.840 -0.215 0.000 0.813 668 L CB 0.225 42.175 42.059 -0.182 0.000 1.110 668 L HN -0.211 nan 8.230 nan 0.000 0.466 669 P HA 0.002 nan 4.420 nan 0.000 0.270 669 P C -0.705 176.650 177.300 0.093 0.000 1.221 669 P CA -0.163 62.838 63.100 -0.164 0.000 0.788 669 P CB 0.363 31.892 31.700 -0.285 0.000 0.904 670 K N 0.931 121.389 120.400 0.097 0.000 2.180 670 K HA 0.051 4.371 4.320 0.001 0.000 0.251 670 K C 1.209 177.831 176.600 0.037 0.000 1.014 670 K CA -0.389 55.956 56.287 0.097 0.000 0.913 670 K CB 0.050 32.577 32.500 0.045 0.000 1.008 670 K HN 0.297 nan 8.250 nan 0.000 0.490 671 L N 1.362 122.390 121.223 -0.325 0.000 1.990 671 L HA -0.172 4.168 4.340 0.001 0.000 0.213 671 L C 1.178 177.728 176.870 -0.533 0.000 1.072 671 L CA 2.024 56.241 54.840 -1.039 0.000 0.755 671 L CB -0.339 40.814 42.059 -1.509 0.000 0.889 671 L HN 0.509 nan 8.230 nan 0.000 0.432 672 F N -0.152 119.752 119.950 -0.076 0.000 2.730 672 F HA 0.255 4.783 4.527 0.003 0.000 0.295 672 F C 0.750 176.637 175.800 0.145 0.000 1.143 672 F CA -1.370 56.686 58.000 0.093 0.000 1.367 672 F CB -1.110 37.998 39.000 0.179 0.000 0.970 672 F HN 0.065 nan 8.300 nan 0.000 0.514 673 D N 0.537 121.093 120.400 0.260 0.000 2.425 673 D HA 0.223 4.864 4.640 0.001 0.000 0.247 673 D C 1.365 177.782 176.300 0.195 0.000 1.147 673 D CA 1.432 55.547 54.000 0.192 0.000 0.879 673 D CB 1.107 42.004 40.800 0.162 0.000 1.179 673 D HN 0.581 nan 8.370 nan 0.000 0.456 674 G N 2.715 111.582 108.800 0.112 0.000 2.179 674 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 674 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 674 G C 0.399 175.359 174.900 0.100 0.000 0.977 674 G CA 0.426 45.597 45.100 0.119 0.000 0.641 674 G HN 0.637 nan 8.290 nan 0.000 0.533 675 C N -0.370 118.957 119.300 0.044 0.000 2.399 675 C HA 0.873 5.333 4.460 0.001 0.000 0.348 675 C C -0.213 174.586 174.990 -0.317 0.000 1.183 675 C CA -0.997 58.045 59.018 0.039 0.000 2.023 675 C CB 0.775 28.619 27.740 0.174 0.000 2.361 675 C HN 0.327 nan 8.230 nan 0.000 0.521 676 Y N -0.087 120.075 120.300 -0.229 0.000 2.477 676 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 676 Y C -0.523 175.115 175.900 -0.436 0.000 0.981 676 Y CA -0.775 57.239 58.100 -0.143 0.000 1.033 676 Y CB 1.168 39.618 38.460 -0.017 0.000 1.245 676 Y HN 0.530 nan 8.280 nan 0.000 0.455 677 F N 2.140 122.259 119.950 0.282 0.000 2.562 677 F HA 0.332 4.858 4.527 -0.000 0.000 0.319 677 F C -1.090 174.831 175.800 0.202 0.000 1.154 677 F CA -1.165 56.953 58.000 0.197 0.000 0.931 677 F CB 1.298 40.275 39.000 -0.039 0.000 1.198 677 F HN 0.381 nan 8.300 nan 0.000 0.444 678 Y N 4.547 125.002 120.300 0.259 0.000 2.335 678 Y HA 0.645 5.193 4.550 -0.003 0.000 0.339 678 Y C -0.971 175.079 175.900 0.250 0.000 0.987 678 Y CA -1.058 57.169 58.100 0.213 0.000 1.140 678 Y CB 0.922 39.490 38.460 0.181 0.000 1.173 678 Y HN 0.484 nan 8.280 nan 0.000 0.486 679 L N 7.375 128.406 121.223 -0.320 0.000 2.282 679 L HA 0.176 4.516 4.340 0.001 0.000 0.287 679 L C -0.754 176.025 176.870 -0.153 0.000 1.075 679 L CA -0.445 54.313 54.840 -0.136 0.000 0.839 679 L CB 0.173 42.043 42.059 -0.314 0.000 1.219 679 L HN 0.685 nan 8.230 nan 0.000 0.434 680 W N 5.242 126.573 121.300 0.052 0.000 2.315 680 W HA 0.550 5.213 4.660 0.005 0.000 0.316 680 W C 0.862 177.424 176.519 0.072 0.000 1.211 680 W CA 1.245 58.660 57.345 0.117 0.000 1.201 680 W CB 1.030 30.678 29.460 0.313 0.000 1.184 680 W HN 0.728 nan 8.180 nan 0.000 0.544 681 G N 2.898 111.140 108.800 -0.930 0.000 2.593 681 G HA2 -0.196 3.764 3.960 0.001 0.000 0.237 681 G HA3 -0.196 3.764 3.960 0.001 0.000 0.237 681 G C -0.428 174.055 174.900 -0.696 0.000 1.312 681 G CA -0.160 44.230 45.100 -1.182 0.000 0.896 681 G HN 0.731 nan 8.290 nan 0.000 0.574 682 T N 0.630 114.743 114.554 -0.735 0.000 2.902 682 T HA 0.648 4.999 4.350 0.001 0.000 0.283 682 T C -0.735 173.556 174.700 -0.682 0.000 1.009 682 T CA 0.182 62.002 62.100 -0.468 0.000 1.051 682 T CB 1.072 69.757 68.868 -0.305 0.000 0.999 682 T HN 0.542 nan 8.240 nan 0.000 0.474 683 F N 1.505 121.374 119.950 -0.135 0.000 2.539 683 F HA 0.497 5.024 4.527 0.001 0.000 0.328 683 F C 0.802 176.521 175.800 -0.135 0.000 1.148 683 F CA -1.001 56.929 58.000 -0.117 0.000 0.940 683 F CB 2.034 40.990 39.000 -0.072 0.000 1.194 683 F HN 0.449 nan 8.300 nan 0.000 0.438 684 K N 1.519 121.860 120.400 -0.098 0.000 2.273 684 K HA 0.133 4.453 4.320 0.001 0.000 0.206 684 K C 1.415 177.978 176.600 -0.063 0.000 1.072 684 K CA 0.874 57.081 56.287 -0.133 0.000 0.953 684 K CB -0.092 32.258 32.500 -0.250 0.000 1.043 684 K HN 0.713 nan 8.250 nan 0.000 0.477 685 H N -1.188 117.933 119.070 0.085 0.000 2.267 685 H HA -0.058 4.500 4.556 0.004 0.000 0.297 685 H C 0.271 175.571 175.328 -0.045 0.000 1.080 685 H CA 1.633 57.708 56.048 0.046 0.000 1.278 685 H CB -0.112 29.721 29.762 0.119 0.000 1.365 685 H HN 0.160 nan 8.280 nan 0.000 0.489 686 H N 0.643 119.833 119.070 0.199 0.000 2.638 686 H HA 0.235 4.791 4.556 0.000 0.000 0.317 686 H C -2.237 173.127 175.328 0.060 0.000 1.006 686 H CA -2.170 53.940 56.048 0.104 0.000 1.222 686 H CB 1.229 31.046 29.762 0.092 0.000 1.419 686 H HN 0.166 nan 8.280 nan 0.000 0.489 687 P HA -0.025 nan 4.420 nan 0.000 0.272 687 P C 0.864 178.118 177.300 -0.076 0.000 1.254 687 P CA -0.344 62.781 63.100 0.041 0.000 0.795 687 P CB 1.272 32.978 31.700 0.009 0.000 1.022 688 K N 0.380 120.702 120.400 -0.130 0.000 2.025 688 K HA -0.157 4.163 4.320 0.001 0.000 0.207 688 K C 1.145 177.600 176.600 -0.242 0.000 1.049 688 K CA 1.720 57.801 56.287 -0.343 0.000 0.933 688 K CB -0.448 31.924 32.500 -0.213 0.000 0.714 688 K HN 0.292 nan 8.250 nan 0.000 0.438 689 D N 0.572 120.896 120.400 -0.125 0.000 2.182 689 D HA -0.150 4.491 4.640 0.001 0.000 0.201 689 D C 1.534 177.787 176.300 -0.078 0.000 0.986 689 D CA 0.976 54.923 54.000 -0.088 0.000 0.847 689 D CB -0.368 40.404 40.800 -0.046 0.000 0.942 689 D HN 0.227 nan 8.370 nan 0.000 0.467 690 N N 0.174 118.836 118.700 -0.062 0.000 2.058 690 N HA -0.063 4.678 4.740 0.001 0.000 0.191 690 N C 1.922 177.395 175.510 -0.063 0.000 1.037 690 N CA 0.520 53.555 53.050 -0.024 0.000 0.848 690 N CB -0.424 38.095 38.487 0.052 0.000 1.021 690 N HN 0.186 nan 8.380 nan 0.000 0.422 691 L N 0.581 121.708 121.223 -0.159 0.000 2.013 691 L HA -0.176 4.164 4.340 0.001 0.000 0.212 691 L C 2.128 178.833 176.870 -0.274 0.000 1.073 691 L CA 1.047 55.713 54.840 -0.290 0.000 0.753 691 L CB -0.515 41.202 42.059 -0.570 0.000 0.890 691 L HN 0.195 nan 8.230 nan 0.000 0.432 692 I N -0.137 120.291 120.570 -0.235 0.000 2.118 692 I HA -0.362 3.809 4.170 0.001 0.000 0.241 692 I C 2.623 178.695 176.117 -0.076 0.000 1.070 692 I CA 1.605 62.812 61.300 -0.154 0.000 1.327 692 I CB -0.385 37.548 38.000 -0.112 0.000 1.034 692 I HN 0.260 nan 8.210 nan 0.000 0.405 693 K N 0.717 121.087 120.400 -0.050 0.000 2.059 693 K HA -0.208 4.113 4.320 0.001 0.000 0.212 693 K C 2.062 178.666 176.600 0.006 0.000 1.050 693 K CA 1.516 57.796 56.287 -0.013 0.000 0.927 693 K CB -0.317 32.177 32.500 -0.010 0.000 0.714 693 K HN 0.287 nan 8.250 nan 0.000 0.447 694 L N 0.344 121.579 121.223 0.020 0.000 2.056 694 L HA -0.180 4.160 4.340 0.001 0.000 0.207 694 L C 2.355 179.339 176.870 0.189 0.000 1.078 694 L CA 0.781 55.678 54.840 0.097 0.000 0.749 694 L CB -0.453 41.723 42.059 0.195 0.000 0.901 694 L HN 0.011 nan 8.230 nan 0.000 0.433 695 V N -0.405 119.569 119.914 0.101 0.000 2.343 695 V HA -0.280 3.841 4.120 0.001 0.000 0.247 695 V C 2.559 178.720 176.094 0.112 0.000 1.051 695 V CA 2.396 64.707 62.300 0.019 0.000 1.036 695 V CB -0.674 30.990 31.823 -0.265 0.000 0.654 695 V HN 0.498 nan 8.190 nan 0.000 0.451 696 T N 0.347 114.940 114.554 0.066 0.000 2.777 696 T HA -0.119 4.232 4.350 0.001 0.000 0.266 696 T C 2.033 176.779 174.700 0.077 0.000 1.040 696 T CA 1.495 63.638 62.100 0.071 0.000 1.141 696 T CB -0.417 68.479 68.868 0.046 0.000 0.868 696 T HN 0.556 nan 8.240 nan 0.000 0.444 697 A N 1.313 124.172 122.820 0.064 0.000 1.969 697 A HA 0.185 4.506 4.320 0.001 0.000 0.218 697 A C 2.423 180.030 177.584 0.038 0.000 1.169 697 A CA 1.490 53.554 52.037 0.044 0.000 0.635 697 A CB -1.012 17.991 19.000 0.005 0.000 0.810 697 A HN 0.515 nan 8.150 nan 0.000 0.445 698 G N -1.788 107.060 108.800 0.079 0.000 3.026 698 G HA2 0.359 4.320 3.960 0.001 0.000 0.208 698 G HA3 0.359 4.320 3.960 0.001 0.000 0.208 698 G C 1.125 176.084 174.900 0.098 0.000 1.169 698 G CA 0.480 45.598 45.100 0.030 0.000 0.788 698 G HN 1.591 nan 8.290 nan 0.000 0.533 699 G N -1.179 107.694 108.800 0.121 0.000 2.153 699 G HA2 -0.018 3.943 3.960 0.001 0.000 0.252 699 G HA3 -0.018 3.943 3.960 0.001 0.000 0.252 699 G C 0.701 175.701 174.900 0.167 0.000 0.994 699 G CA 0.372 45.542 45.100 0.117 0.000 0.698 699 G HN 1.031 nan 8.290 nan 0.000 0.521 700 G N -1.405 107.548 108.800 0.255 0.000 2.511 700 G HA2 0.639 4.599 3.960 0.001 0.000 0.316 700 G HA3 0.639 4.599 3.960 0.001 0.000 0.316 700 G C -0.303 174.692 174.900 0.158 0.000 1.210 700 G CA -0.408 44.871 45.100 0.299 0.000 0.969 700 G HN 0.430 nan 8.290 nan 0.000 0.492 701 Q N -0.824 119.035 119.800 0.099 0.000 2.377 701 Q HA 0.381 4.722 4.340 0.001 0.000 0.271 701 Q C -0.825 175.314 176.000 0.232 0.000 1.077 701 Q CA -0.861 54.990 55.803 0.080 0.000 0.820 701 Q CB 2.612 31.306 28.738 -0.072 0.000 1.347 701 Q HN 0.259 nan 8.270 nan 0.000 0.444 702 I N 3.213 123.904 120.570 0.201 0.000 2.325 702 I HA 0.214 4.385 4.170 0.001 0.000 0.291 702 I C -0.237 176.024 176.117 0.240 0.000 1.019 702 I CA -0.262 61.161 61.300 0.205 0.000 1.302 702 I CB 0.753 38.817 38.000 0.107 0.000 1.401 702 I HN 0.511 nan 8.210 nan 0.000 0.485 703 L N 6.089 127.487 121.223 0.292 0.000 2.319 703 L HA 0.151 4.492 4.340 0.001 0.000 0.280 703 L C 1.515 178.571 176.870 0.310 0.000 1.099 703 L CA -0.119 54.893 54.840 0.287 0.000 0.828 703 L CB 1.127 43.365 42.059 0.299 0.000 1.150 703 L HN 0.720 nan 8.230 nan 0.000 0.442 704 S N 2.253 118.091 115.700 0.231 0.000 2.527 704 S HA 0.146 4.617 4.470 0.001 0.000 0.222 704 S C 0.817 175.587 174.600 0.283 0.000 0.985 704 S CA -0.071 58.261 58.200 0.220 0.000 0.921 704 S CB 0.139 63.422 63.200 0.138 0.000 0.772 704 S HN 0.510 nan 8.310 nan 0.000 0.529 705 R N 1.491 122.125 120.500 0.224 0.000 2.686 705 R HA 0.412 4.753 4.340 0.001 0.000 0.286 705 R C -0.805 175.324 176.300 -0.285 0.000 0.969 705 R CA -0.649 55.486 56.100 0.058 0.000 0.898 705 R CB 1.301 31.602 30.300 0.002 0.000 1.183 705 R HN 0.217 nan 8.270 nan 0.000 0.456 706 K N 3.790 123.772 120.400 -0.697 0.000 2.436 706 K HA 0.111 4.432 4.320 0.001 0.000 0.282 706 K C -1.968 174.356 176.600 -0.460 0.000 1.044 706 K CA -1.141 54.495 56.287 -1.086 0.000 1.028 706 K CB 0.379 32.424 32.500 -0.759 0.000 0.919 706 K HN 0.208 nan 8.250 nan 0.000 0.474 707 P HA 0.079 nan 4.420 nan 0.000 0.271 707 P C -0.859 176.322 177.300 -0.198 0.000 1.220 707 P CA 0.018 62.991 63.100 -0.212 0.000 0.768 707 P CB 0.778 32.379 31.700 -0.165 0.000 0.848 712 D N 0.896 121.252 120.400 -0.072 0.000 2.628 712 D HA 0.132 4.772 4.640 0.001 0.000 0.258 712 D C 1.709 177.971 176.300 -0.064 0.000 1.165 712 D CA 1.041 55.006 54.000 -0.059 0.000 0.991 712 D CB -0.031 40.740 40.800 -0.049 0.000 1.104 712 D HN 0.228 nan 8.370 nan 0.000 0.438 713 V N 1.118 120.989 119.914 -0.072 0.000 2.667 713 V HA -0.139 3.982 4.120 0.001 0.000 0.252 713 V C 2.440 178.463 176.094 -0.118 0.000 1.065 713 V CA 1.811 64.059 62.300 -0.087 0.000 1.083 713 V CB -0.328 31.442 31.823 -0.088 0.000 0.692 713 V HN 0.317 nan 8.190 nan 0.000 0.468 714 T N -0.605 113.875 114.554 -0.123 0.000 2.708 714 T HA -0.212 4.138 4.350 0.001 0.000 0.266 714 T C 1.920 176.542 174.700 -0.131 0.000 1.037 714 T CA 1.297 63.308 62.100 -0.148 0.000 1.146 714 T CB -0.221 68.558 68.868 -0.147 0.000 0.865 714 T HN 0.412 nan 8.240 nan 0.000 0.435 715 Q N 1.015 120.756 119.800 -0.100 0.000 2.119 715 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 715 Q C 2.755 178.722 176.000 -0.055 0.000 0.972 715 Q CA 1.740 57.499 55.803 -0.073 0.000 0.847 715 Q CB -1.137 27.566 28.738 -0.059 0.000 0.903 715 Q HN 0.747 nan 8.270 nan 0.000 0.433 716 T N -1.657 112.862 114.554 -0.058 0.000 3.113 716 T HA 0.054 4.405 4.350 0.001 0.000 0.263 716 T C 1.068 175.741 174.700 -0.045 0.000 1.143 716 T CA -0.040 62.036 62.100 -0.041 0.000 1.090 716 T CB -0.207 68.639 68.868 -0.037 0.000 0.922 716 T HN 0.042 nan 8.240 nan 0.000 0.521 717 I N 2.856 123.373 120.570 -0.088 0.000 2.505 717 I HA 0.182 4.353 4.170 0.001 0.000 0.287 717 I C 0.497 176.608 176.117 -0.011 0.000 1.104 717 I CA -0.049 61.189 61.300 -0.103 0.000 1.387 717 I CB 0.362 38.189 38.000 -0.288 0.000 1.404 717 I HN 0.180 nan 8.210 nan 0.000 0.528 718 N N 4.839 123.568 118.700 0.048 0.000 2.610 718 N HA 0.078 4.819 4.740 0.001 0.000 0.307 718 N C -0.219 175.367 175.510 0.127 0.000 1.813 718 N CA -0.352 52.751 53.050 0.087 0.000 0.901 718 N CB 0.487 39.011 38.487 0.061 0.000 1.354 718 N HN 0.631 nan 8.380 nan 0.000 0.491 719 T N -2.029 112.630 114.554 0.175 0.000 2.874 719 T HA 0.597 4.947 4.350 0.001 0.000 0.281 719 T C 0.531 175.355 174.700 0.207 0.000 0.994 719 T CA -0.652 61.569 62.100 0.203 0.000 1.015 719 T CB 1.463 70.500 68.868 0.282 0.000 1.028 719 T HN 0.032 nan 8.240 nan 0.000 0.523 720 V N -1.785 118.243 119.914 0.191 0.000 2.815 720 V HA 0.910 5.030 4.120 0.001 0.000 0.314 720 V C -0.195 176.021 176.094 0.204 0.000 1.064 720 V CA -1.416 61.005 62.300 0.201 0.000 0.952 720 V CB 1.076 32.998 31.823 0.165 0.000 1.020 720 V HN 1.354 nan 8.190 nan 0.000 0.439 721 A N 2.818 125.766 122.820 0.213 0.000 2.249 721 A HA 0.549 4.870 4.320 0.001 0.000 0.314 721 A C 0.223 177.918 177.584 0.185 0.000 1.290 721 A CA -0.542 51.632 52.037 0.229 0.000 0.893 721 A CB 0.134 19.293 19.000 0.265 0.000 1.165 721 A HN 1.261 nan 8.150 nan 0.000 0.530 722 Y N 2.553 122.879 120.300 0.045 0.000 2.151 722 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 722 Y C 1.881 177.667 175.900 -0.190 0.000 1.166 722 Y CA 2.598 60.634 58.100 -0.107 0.000 1.163 722 Y CB 0.026 38.349 38.460 -0.228 0.000 0.974 722 Y HN 0.814 nan 8.280 nan 0.000 0.511 723 H N -0.295 118.836 119.070 0.101 0.000 2.539 723 H HA 0.347 4.904 4.556 0.001 0.000 0.267 723 H C 0.693 175.993 175.328 -0.047 0.000 0.982 723 H CA 0.358 56.391 56.048 -0.025 0.000 1.146 723 H CB -0.369 29.342 29.762 -0.085 0.000 1.382 723 H HN 0.282 nan 8.280 nan 0.000 0.577 724 A N 1.957 124.825 122.820 0.081 0.000 2.425 724 A HA 0.227 4.548 4.320 0.001 0.000 0.249 724 A C 0.772 178.366 177.584 0.016 0.000 1.084 724 A CA -0.406 51.678 52.037 0.079 0.000 0.781 724 A CB 0.563 19.640 19.000 0.127 0.000 1.019 724 A HN 0.314 nan 8.150 nan 0.000 0.490 729 D N 2.520 123.080 120.400 0.268 0.000 2.264 729 D HA -0.060 4.581 4.640 0.001 0.000 0.208 729 D C 1.601 177.974 176.300 0.121 0.000 0.966 729 D CA 1.092 55.209 54.000 0.194 0.000 0.864 729 D CB 0.094 40.977 40.800 0.138 0.000 0.933 729 D HN 0.659 nan 8.370 nan 0.000 0.499 730 Q N 0.032 119.983 119.800 0.251 0.000 2.364 730 Q HA -0.130 4.210 4.340 0.001 0.000 0.209 730 Q C 1.982 178.101 176.000 0.199 0.000 0.977 730 Q CA 0.526 56.448 55.803 0.198 0.000 0.885 730 Q CB 0.078 28.835 28.738 0.032 0.000 0.941 730 Q HN 0.053 nan 8.270 nan 0.000 0.464 731 R N 0.388 121.023 120.500 0.225 0.000 2.083 731 R HA -0.185 4.155 4.340 0.001 0.000 0.237 731 R C 1.460 177.950 176.300 0.317 0.000 1.137 731 R CA 2.004 58.261 56.100 0.262 0.000 0.951 731 R CB -0.100 30.380 30.300 0.300 0.000 0.851 731 R HN 0.423 nan 8.270 nan 0.000 0.434 732 F N -4.156 115.877 119.950 0.139 0.000 2.767 732 F HA 0.422 4.950 4.527 0.002 0.000 0.323 732 F C -0.360 175.496 175.800 0.094 0.000 1.091 732 F CA -1.341 56.722 58.000 0.105 0.000 1.192 732 F CB -0.100 38.939 39.000 0.065 0.000 1.056 732 F HN -0.225 nan 8.300 nan 0.000 0.571 733 C N 2.963 122.009 119.300 -0.423 0.000 2.146 733 C HA 0.463 4.923 4.460 0.001 0.000 0.338 733 C C 1.561 176.567 174.990 0.026 0.000 1.074 733 C CA 0.235 59.067 59.018 -0.310 0.000 1.527 733 C CB -0.981 26.447 27.740 -0.522 0.000 1.915 733 C HN 0.618 nan 8.230 nan 0.000 0.453 734 T N -0.922 113.650 114.554 0.030 0.000 3.054 734 T HA 0.157 4.507 4.350 0.001 0.000 0.255 734 T C 0.249 174.991 174.700 0.070 0.000 1.035 734 T CA 0.048 62.247 62.100 0.165 0.000 0.941 734 T CB 0.063 69.099 68.868 0.280 0.000 1.026 734 T HN 0.698 nan 8.240 nan 0.000 0.533 735 Q N 0.770 120.483 119.800 -0.146 0.000 2.241 735 Q HA 0.558 4.898 4.340 0.001 0.000 0.254 735 Q C -1.652 174.115 176.000 -0.388 0.000 0.917 735 Q CA -0.739 54.972 55.803 -0.152 0.000 0.919 735 Q CB 1.354 30.012 28.738 -0.132 0.000 1.237 735 Q HN 0.473 nan 8.270 nan 0.000 0.434 736 Y N 1.219 121.478 120.300 -0.069 0.000 2.373 736 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 736 Y C -0.422 175.571 175.900 0.155 0.000 0.979 736 Y CA -0.715 57.399 58.100 0.023 0.000 1.080 736 Y CB 1.326 39.764 38.460 -0.037 0.000 1.190 736 Y HN 0.471 nan 8.280 nan 0.000 0.446 737 I N 5.449 126.196 120.570 0.295 0.000 2.297 737 I HA 0.260 4.431 4.170 0.001 0.000 0.291 737 I C -0.708 175.671 176.117 0.438 0.000 1.033 737 I CA -0.433 61.093 61.300 0.378 0.000 1.253 737 I CB 0.400 38.548 38.000 0.248 0.000 1.396 737 I HN 0.404 nan 8.210 nan 0.000 0.476 738 I N 7.737 128.577 120.570 0.449 0.000 2.385 738 I HA 0.311 4.482 4.170 0.001 0.000 0.294 738 I C -0.273 176.187 176.117 0.572 0.000 0.988 738 I CA -0.544 60.986 61.300 0.383 0.000 1.265 738 I CB 0.844 38.961 38.000 0.195 0.000 1.388 738 I HN 0.453 nan 8.210 nan 0.000 0.480 739 Y N 2.524 123.094 120.300 0.450 0.000 2.581 739 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 739 Y C 0.228 176.292 175.900 0.273 0.000 1.036 739 Y CA -0.875 57.478 58.100 0.421 0.000 1.042 739 Y CB 1.756 40.509 38.460 0.488 0.000 1.289 739 Y HN 0.562 nan 8.280 nan 0.000 0.471 740 E N 0.183 120.478 120.200 0.159 0.000 2.354 740 E HA 0.067 4.418 4.350 0.001 0.000 0.203 740 E C -0.666 176.077 176.600 0.238 0.000 0.841 740 E CA 0.017 56.486 56.400 0.114 0.000 1.046 740 E CB 0.381 29.983 29.700 -0.165 0.000 1.040 740 E HN 0.794 nan 8.360 nan 0.000 0.504 741 D N 1.320 121.815 120.400 0.159 0.000 2.361 741 D HA 0.007 4.647 4.640 0.001 0.000 0.239 741 D C 0.155 176.658 176.300 0.339 0.000 1.200 741 D CA -0.263 53.849 54.000 0.188 0.000 0.915 741 D CB 0.454 41.285 40.800 0.052 0.000 1.170 741 D HN -0.054 nan 8.370 nan 0.000 0.444 742 L N 1.547 122.893 121.223 0.206 0.000 2.848 742 L HA -0.107 4.234 4.340 0.001 0.000 0.286 742 L C -0.474 176.425 176.870 0.049 0.000 1.150 742 L CA 0.042 54.954 54.840 0.119 0.000 0.958 742 L CB -0.703 41.406 42.059 0.084 0.000 1.322 742 L HN 0.476 nan 8.230 nan 0.000 0.469 743 C N 7.140 126.327 119.300 -0.188 0.000 2.647 743 C HA 0.460 4.921 4.460 0.001 0.000 0.273 743 C C 0.010 174.813 174.990 -0.312 0.000 1.088 743 C CA -1.041 57.702 59.018 -0.459 0.000 1.529 743 C CB -0.874 26.137 27.740 -1.214 0.000 1.810 743 C HN 0.869 nan 8.230 nan 0.000 0.422 744 N N 4.283 122.860 118.700 -0.205 0.000 2.520 744 N HA 0.491 5.232 4.740 0.001 0.000 0.273 744 N C -0.619 174.832 175.510 -0.098 0.000 1.155 744 N CA 0.533 53.454 53.050 -0.215 0.000 0.967 744 N CB 0.762 39.170 38.487 -0.131 0.000 1.092 744 N HN 0.842 nan 8.380 nan 0.000 0.457 750 V N 0.765 120.628 119.914 -0.085 0.000 2.515 750 V HA -0.066 4.054 4.120 0.001 0.000 0.250 750 V C 1.201 177.119 176.094 -0.293 0.000 1.058 750 V CA 1.480 63.639 62.300 -0.235 0.000 1.064 750 V CB -0.380 31.510 31.823 0.112 0.000 0.675 750 V HN 0.185 nan 8.190 nan 0.000 0.461 751 R N 0.625 120.895 120.500 -0.383 0.000 2.637 751 R HA 0.532 4.873 4.340 0.001 0.000 0.291 751 R C -0.842 175.162 176.300 -0.493 0.000 0.963 751 R CA -0.548 55.135 56.100 -0.695 0.000 0.901 751 R CB 1.469 30.976 30.300 -1.323 0.000 1.160 751 R HN 0.237 nan 8.270 nan 0.000 0.457 752 Q N 2.663 122.180 119.800 -0.471 0.000 2.290 752 Q HA 0.420 4.760 4.340 0.001 0.000 0.269 752 Q C 0.005 175.791 176.000 -0.357 0.000 1.016 752 Q CA 0.551 56.148 55.803 -0.344 0.000 0.754 752 Q CB 1.870 30.449 28.738 -0.264 0.000 1.247 752 Q HN 0.914 nan 8.270 nan 0.000 0.451 753 G N 3.704 112.315 108.800 -0.316 0.000 2.591 753 G HA2 -0.376 3.585 3.960 0.001 0.000 0.298 753 G HA3 -0.376 3.585 3.960 0.001 0.000 0.298 753 G C 0.257 174.918 174.900 -0.399 0.000 1.195 753 G CA 0.407 45.335 45.100 -0.287 0.000 0.989 753 G HN 0.618 nan 8.290 nan 0.000 0.551 754 K N -0.044 120.142 120.400 -0.356 0.000 2.417 754 K HA 0.411 4.732 4.320 0.001 0.000 0.196 754 K C 0.099 176.414 176.600 -0.475 0.000 1.023 754 K CA 0.204 56.249 56.287 -0.403 0.000 1.122 754 K CB 0.706 33.058 32.500 -0.248 0.000 0.850 754 K HN 0.280 nan 8.250 nan 0.000 0.521 755 V N 1.137 120.749 119.914 -0.502 0.000 2.417 755 V HA 0.288 4.408 4.120 0.001 0.000 0.291 755 V C -0.723 175.043 176.094 -0.546 0.000 1.024 755 V CA -1.032 61.008 62.300 -0.433 0.000 0.861 755 V CB 0.665 32.317 31.823 -0.285 0.000 0.985 755 V HN 0.143 nan 8.190 nan 0.000 0.436 756 W N 2.882 123.894 121.300 -0.479 0.000 2.448 756 W HA 0.626 5.285 4.660 -0.000 0.000 0.339 756 W C 0.216 176.566 176.519 -0.283 0.000 1.124 756 W CA -0.730 56.360 57.345 -0.426 0.000 1.262 756 W CB 1.143 30.270 29.460 -0.555 0.000 1.251 756 W HN 0.319 nan 8.180 nan 0.000 0.597 757 K N 2.033 122.411 120.400 -0.037 0.000 2.235 757 K HA 0.763 5.084 4.320 0.001 0.000 0.266 757 K C -0.593 176.106 176.600 0.165 0.000 0.980 757 K CA -0.647 55.648 56.287 0.014 0.000 0.849 757 K CB 1.435 33.725 32.500 -0.349 0.000 1.098 757 K HN 0.481 nan 8.250 nan 0.000 0.445 758 A N 4.328 127.291 122.820 0.238 0.000 2.455 758 A HA 0.576 4.897 4.320 0.001 0.000 0.300 758 A C -2.761 174.614 177.584 -0.350 0.000 1.040 758 A CA -1.686 50.326 52.037 -0.042 0.000 0.697 758 A CB 1.209 20.011 19.000 -0.330 0.000 1.265 758 A HN 0.419 nan 8.150 nan 0.000 0.407 759 P HA 0.157 nan 4.420 nan 0.000 0.276 759 P C 0.974 178.254 177.300 -0.033 0.000 1.244 759 P CA 0.091 62.787 63.100 -0.674 0.000 0.801 759 P CB 1.274 32.804 31.700 -0.283 0.000 1.006 760 S N 0.999 116.729 115.700 0.050 0.000 2.400 760 S HA -0.193 4.277 4.470 0.001 0.000 0.232 760 S C 1.963 176.697 174.600 0.224 0.000 1.025 760 S CA 1.746 60.072 58.200 0.210 0.000 0.993 760 S CB -1.770 61.601 63.200 0.285 0.000 0.808 760 S HN 0.624 nan 8.310 nan 0.000 0.478 761 S N 0.866 116.674 115.700 0.179 0.000 2.374 761 S HA -0.237 4.233 4.470 0.001 0.000 0.227 761 S C 1.470 176.154 174.600 0.141 0.000 1.037 761 S CA 1.204 59.487 58.200 0.139 0.000 1.024 761 S CB -1.416 61.860 63.200 0.127 0.000 0.861 761 S HN 0.850 nan 8.310 nan 0.000 0.456 762 W N 1.603 122.918 121.300 0.025 0.000 2.355 762 W HA -0.083 4.577 4.660 0.000 0.000 0.309 762 W C 1.969 178.498 176.519 0.015 0.000 1.206 762 W CA 1.223 58.578 57.345 0.016 0.000 1.284 762 W CB -0.699 28.777 29.460 0.026 0.000 1.145 762 W HN 0.271 nan 8.180 nan 0.000 0.502 763 F N 0.978 120.915 119.950 -0.022 0.000 2.102 763 F HA -0.235 4.295 4.527 0.004 0.000 0.298 763 F C 2.058 177.650 175.800 -0.346 0.000 1.105 763 F CA 2.094 59.890 58.000 -0.341 0.000 1.239 763 F CB -0.705 38.207 39.000 -0.147 0.000 0.991 763 F HN -0.199 nan 8.300 nan 0.000 0.474 764 I N 0.750 121.236 120.570 -0.140 0.000 2.179 764 I HA -0.290 3.881 4.170 0.001 0.000 0.242 764 I C 2.113 178.037 176.117 -0.323 0.000 1.088 764 I CA 1.443 62.585 61.300 -0.263 0.000 1.357 764 I CB -1.587 36.298 38.000 -0.191 0.000 1.051 764 I HN 0.161 nan 8.210 nan 0.000 0.409 765 D N 0.293 120.529 120.400 -0.274 0.000 2.182 765 D HA -0.160 4.481 4.640 0.001 0.000 0.201 765 D C 2.397 178.461 176.300 -0.392 0.000 0.986 765 D CA 1.061 54.897 54.000 -0.273 0.000 0.847 765 D CB -0.239 40.438 40.800 -0.203 0.000 0.942 765 D HN 0.319 nan 8.370 nan 0.000 0.467 766 C N 0.102 119.037 119.300 -0.608 0.000 2.436 766 C HA -0.102 4.358 4.460 0.001 0.000 0.277 766 C C 2.946 177.608 174.990 -0.546 0.000 1.241 766 C CA 0.296 58.923 59.018 -0.652 0.000 1.721 766 C CB -0.856 26.382 27.740 -0.836 0.000 2.043 766 C HN 0.178 nan 8.230 nan 0.000 0.472 767 V N 0.906 120.486 119.914 -0.556 0.000 2.343 767 V HA -0.262 3.858 4.120 0.001 0.000 0.247 767 V C 2.452 178.374 176.094 -0.287 0.000 1.051 767 V CA 1.791 63.814 62.300 -0.462 0.000 1.036 767 V CB -0.542 31.002 31.823 -0.464 0.000 0.654 767 V HN 0.491 nan 8.190 nan 0.000 0.451 768 M N 0.674 120.122 119.600 -0.254 0.000 2.254 768 M HA -0.045 4.436 4.480 0.001 0.000 0.265 768 M C 2.236 178.458 176.300 -0.130 0.000 1.066 768 M CA 1.889 57.090 55.300 -0.165 0.000 1.123 768 M CB -1.244 31.274 32.600 -0.137 0.000 1.388 768 M HN 0.621 nan 8.290 nan 0.000 0.425 769 S N -1.140 114.465 115.700 -0.160 0.000 2.575 769 S HA 0.048 4.519 4.470 0.001 0.000 0.215 769 S C 0.674 175.235 174.600 -0.065 0.000 0.966 769 S CA -0.609 57.522 58.200 -0.114 0.000 0.911 769 S CB -0.776 62.345 63.200 -0.132 0.000 0.780 769 S HN 0.382 nan 8.310 nan 0.000 0.514 770 F N 1.962 121.735 119.950 -0.295 0.000 2.635 770 F HA -0.215 4.313 4.527 0.001 0.000 0.228 770 F C -0.110 175.495 175.800 -0.326 0.000 1.029 770 F CA 0.940 58.726 58.000 -0.356 0.000 0.907 770 F CB -1.260 37.557 39.000 -0.305 0.000 0.893 770 F HN 0.559 nan 8.300 nan 0.000 0.845 771 E N 2.679 122.528 120.200 -0.585 0.000 2.347 771 E HA 0.430 4.781 4.350 0.001 0.000 0.285 771 E C -1.753 174.591 176.600 -0.426 0.000 0.925 771 E CA -1.071 55.080 56.400 -0.415 0.000 0.779 771 E CB 1.029 30.592 29.700 -0.228 0.000 1.233 771 E HN 0.278 nan 8.360 nan 0.000 0.414 772 L N 5.927 126.984 121.223 -0.276 0.000 2.356 772 L HA 0.383 4.723 4.340 0.001 0.000 0.282 772 L C -1.207 175.657 176.870 -0.010 0.000 1.132 772 L CA 0.113 54.887 54.840 -0.110 0.000 0.923 772 L CB -0.151 41.945 42.059 0.061 0.000 1.278 772 L HN 0.579 nan 8.230 nan 0.000 0.436 773 L N 6.679 127.862 121.223 -0.066 0.000 2.452 773 L HA 0.346 4.687 4.340 0.001 0.000 0.267 773 L C -1.706 175.366 176.870 0.335 0.000 1.188 773 L CA -1.657 53.232 54.840 0.081 0.000 0.821 773 L CB 0.320 42.352 42.059 -0.046 0.000 1.102 773 L HN 0.482 nan 8.230 nan 0.000 0.470 774 P HA 0.226 nan 4.420 nan 0.000 0.274 774 P C -0.897 176.453 177.300 0.082 0.000 1.237 774 P CA -0.191 62.963 63.100 0.090 0.000 0.793 774 P CB 1.166 32.902 31.700 0.059 0.000 0.977 775 L N 0.000 121.123 121.223 -0.166 0.000 2.949 775 L HA 0.000 4.341 4.340 0.001 0.000 0.249 775 L CA 0.000 54.724 54.840 -0.194 0.000 0.813 775 L CB 0.000 41.751 42.059 -0.514 0.000 0.961 775 L HN 0.000 nan 8.230 nan 0.000 0.502