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 1g49_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.814 175.800 0.023 0.000 0.967 583 F CA 0.000 58.022 58.000 0.036 0.000 1.383 583 F CB 0.000 39.029 39.000 0.048 0.000 1.145 584 R N 0.726 121.392 120.500 0.276 0.000 2.854 584 R HA 0.810 5.150 4.340 0.001 0.000 0.271 584 R C -0.678 175.784 176.300 0.269 0.000 0.994 584 R CA -0.718 55.496 56.100 0.190 0.000 0.945 584 R CB 2.388 32.743 30.300 0.093 0.000 1.194 584 R HN 0.956 nan 8.270 nan 0.000 0.476 585 T N -1.677 112.998 114.554 0.203 0.000 2.937 585 T HA 0.541 4.892 4.350 0.001 0.000 0.283 585 T C -0.144 174.547 174.700 -0.017 0.000 1.012 585 T CA -0.637 61.535 62.100 0.121 0.000 0.997 585 T CB 0.651 69.605 68.868 0.143 0.000 1.136 585 T HN 0.201 nan 8.240 nan 0.000 0.551 586 F N 1.303 121.226 119.950 -0.046 0.000 2.380 586 F HA 0.445 4.972 4.527 0.001 0.000 0.325 586 F C -1.879 173.824 175.800 -0.161 0.000 1.136 586 F CA -2.185 55.677 58.000 -0.231 0.000 1.171 586 F CB 0.187 39.023 39.000 -0.274 0.000 1.230 586 F HN 0.369 nan 8.300 nan 0.000 0.554 587 P HA 0.131 nan 4.420 nan 0.000 0.263 587 P C 0.473 177.767 177.300 -0.009 0.000 1.195 587 P CA 1.003 64.097 63.100 -0.011 0.000 0.762 587 P CB 0.294 31.971 31.700 -0.038 0.000 0.799 588 G N 4.005 112.799 108.800 -0.010 0.000 2.176 588 G HA2 -0.323 3.637 3.960 0.001 0.000 0.253 588 G HA3 -0.323 3.637 3.960 0.001 0.000 0.253 588 G C 0.550 175.434 174.900 -0.026 0.000 0.979 588 G CA -0.101 44.985 45.100 -0.024 0.000 0.641 588 G HN 0.748 nan 8.290 nan 0.000 0.530 589 I N -0.103 120.467 120.570 0.001 0.000 6.673 589 I HA -0.138 4.032 4.170 0.001 0.000 0.126 589 I C -1.630 174.446 176.117 -0.067 0.000 1.823 589 I CA 0.477 61.771 61.300 -0.010 0.000 2.064 589 I CB -0.261 37.728 38.000 -0.019 0.000 3.515 589 I HN 0.264 nan 8.210 nan 0.000 0.178 590 P HA 0.246 nan 4.420 nan 0.000 0.271 590 P C -1.015 176.154 177.300 -0.219 0.000 1.216 590 P CA 0.195 63.182 63.100 -0.189 0.000 0.771 590 P CB 0.987 32.522 31.700 -0.277 0.000 0.864 591 K N 1.174 121.430 120.400 -0.241 0.000 2.556 591 K HA 0.437 4.758 4.320 0.001 0.000 0.274 591 K C -1.288 175.231 176.600 -0.135 0.000 0.966 591 K CA -1.074 55.098 56.287 -0.192 0.000 0.865 591 K CB 0.785 33.132 32.500 -0.255 0.000 1.444 591 K HN 0.162 nan 8.250 nan 0.000 0.433 592 W N 1.899 123.332 121.300 0.222 0.000 2.181 592 W HA 0.251 4.912 4.660 0.001 0.000 0.335 592 W C 1.579 178.185 176.519 0.144 0.000 1.310 592 W CA -0.272 57.160 57.345 0.145 0.000 1.226 592 W CB 0.724 30.240 29.460 0.093 0.000 1.155 592 W HN 0.699 nan 8.180 nan 0.000 0.565 593 R N 1.586 122.264 120.500 0.297 0.000 2.200 593 R HA -0.032 4.308 4.340 0.001 0.000 0.208 593 R C 0.318 176.724 176.300 0.176 0.000 1.033 593 R CA 0.732 56.938 56.100 0.177 0.000 1.000 593 R CB 0.096 30.466 30.300 0.117 0.000 0.906 593 R HN 0.480 nan 8.270 nan 0.000 0.462 594 K N -1.360 119.163 120.400 0.205 0.000 2.211 594 K HA 0.248 4.568 4.320 0.001 0.000 0.237 594 K C 0.298 176.931 176.600 0.055 0.000 1.002 594 K CA -0.391 55.960 56.287 0.106 0.000 0.885 594 K CB 1.552 34.086 32.500 0.058 0.000 1.136 594 K HN -0.154 nan 8.250 nan 0.000 0.448 595 T N -4.016 110.530 114.554 -0.013 0.000 2.969 595 T HA 0.005 4.356 4.350 0.001 0.000 0.250 595 T C 0.311 174.882 174.700 -0.215 0.000 1.021 595 T CA 0.012 62.049 62.100 -0.105 0.000 1.003 595 T CB -0.209 68.635 68.868 -0.040 0.000 1.040 595 T HN 0.650 nan 8.240 nan 0.000 0.492 596 H N 1.066 120.003 119.070 -0.221 0.000 2.556 596 H HA 0.567 5.123 4.556 0.001 0.000 0.310 596 H C -1.392 173.754 175.328 -0.303 0.000 1.057 596 H CA -0.695 55.195 56.048 -0.264 0.000 1.264 596 H CB 0.625 30.294 29.762 -0.154 0.000 1.404 596 H HN 0.050 nan 8.280 nan 0.000 0.462 597 L N 4.212 124.849 121.223 -0.977 0.000 2.342 597 L HA 0.281 4.622 4.340 0.001 0.000 0.271 597 L C 0.593 177.161 176.870 -0.504 0.000 1.008 597 L CA -0.671 53.751 54.840 -0.697 0.000 0.818 597 L CB 1.892 43.525 42.059 -0.710 0.000 1.296 597 L HN 0.712 nan 8.230 nan 0.000 0.427 598 T N -0.664 113.727 114.554 -0.272 0.000 2.929 598 T HA 0.745 5.096 4.350 0.001 0.000 0.284 598 T C -0.539 174.171 174.700 0.016 0.000 1.014 598 T CA -0.537 61.493 62.100 -0.116 0.000 1.051 598 T CB 1.478 70.280 68.868 -0.110 0.000 1.028 598 T HN 0.458 nan 8.240 nan 0.000 0.485 599 Y N -0.552 119.699 120.300 -0.082 0.000 2.605 599 Y HA 0.847 5.398 4.550 0.001 0.000 0.343 599 Y C -0.522 175.309 175.900 -0.116 0.000 1.036 599 Y CA -1.662 56.385 58.100 -0.088 0.000 1.065 599 Y CB 1.816 40.219 38.460 -0.095 0.000 1.288 599 Y HN 0.947 nan 8.280 nan 0.000 0.481 600 R N 2.424 122.878 120.500 -0.077 0.000 2.548 600 R HA 0.563 4.903 4.340 0.001 0.000 0.280 600 R C -2.150 174.131 176.300 -0.032 0.000 1.061 600 R CA -0.647 55.349 56.100 -0.173 0.000 0.915 600 R CB 1.558 31.784 30.300 -0.123 0.000 1.210 600 R HN 0.944 nan 8.270 nan 0.000 0.442 601 I N 5.904 126.438 120.570 -0.059 0.000 2.291 601 I HA 0.111 4.281 4.170 0.001 0.000 0.292 601 I C 1.062 177.123 176.117 -0.093 0.000 1.064 601 I CA -0.429 60.808 61.300 -0.105 0.000 1.269 601 I CB 1.662 39.565 38.000 -0.162 0.000 1.418 601 I HN 0.548 nan 8.210 nan 0.000 0.485 602 V N 5.389 125.265 119.914 -0.064 0.000 2.591 602 V HA -0.104 4.017 4.120 0.001 0.000 0.249 602 V C 0.599 176.713 176.094 0.035 0.000 1.053 602 V CA 1.281 63.584 62.300 0.005 0.000 1.068 602 V CB -1.002 30.834 31.823 0.023 0.000 0.689 602 V HN 0.977 nan 8.190 nan 0.000 0.462 603 N N -1.930 116.758 118.700 -0.021 0.000 2.934 603 N HA 0.349 5.090 4.740 0.001 0.000 0.253 603 N C -1.596 173.889 175.510 -0.042 0.000 1.466 603 N CA -0.898 52.203 53.050 0.085 0.000 0.858 603 N CB 1.302 39.872 38.487 0.138 0.000 1.459 603 N HN 0.018 nan 8.380 nan 0.000 0.532 604 Y N -1.191 119.200 120.300 0.152 0.000 2.477 604 Y HA 0.511 5.061 4.550 0.001 0.000 0.347 604 Y C 0.526 176.247 175.900 -0.298 0.000 0.981 604 Y CA -0.773 57.323 58.100 -0.006 0.000 1.033 604 Y CB 2.407 40.853 38.460 -0.023 0.000 1.245 604 Y HN 0.674 nan 8.280 nan 0.000 0.455 605 T N 3.136 117.207 114.554 -0.804 0.000 2.913 605 T HA 0.193 4.543 4.350 0.001 0.000 0.297 605 T C -1.811 172.725 174.700 -0.273 0.000 1.029 605 T CA -1.694 59.953 62.100 -0.756 0.000 1.104 605 T CB 0.840 68.951 68.868 -1.261 0.000 0.964 605 T HN 0.438 nan 8.240 nan 0.000 0.532 606 P HA 0.051 nan 4.420 nan 0.000 0.226 606 P C 0.757 178.025 177.300 -0.053 0.000 1.153 606 P CA 0.507 63.569 63.100 -0.063 0.000 0.777 606 P CB 0.137 31.820 31.700 -0.028 0.000 0.794 607 D N -0.718 119.648 120.400 -0.057 0.000 2.218 607 D HA -0.026 4.614 4.640 0.001 0.000 0.204 607 D C 0.844 177.144 176.300 0.000 0.000 0.976 607 D CA 1.060 55.057 54.000 -0.004 0.000 0.853 607 D CB 0.015 40.857 40.800 0.070 0.000 0.939 607 D HN 0.240 nan 8.370 nan 0.000 0.481 608 L N -0.761 120.448 121.223 -0.023 0.000 2.409 608 L HA 0.402 4.742 4.340 0.001 0.000 0.255 608 L C -2.485 174.378 176.870 -0.013 0.000 1.027 608 L CA -2.199 52.640 54.840 -0.002 0.000 0.834 608 L CB 2.241 44.314 42.059 0.023 0.000 1.426 608 L HN -0.349 nan 8.230 nan 0.000 0.411 609 P HA 0.182 nan 4.420 nan 0.000 0.271 609 P C -0.151 177.139 177.300 -0.016 0.000 1.218 609 P CA -0.397 62.687 63.100 -0.026 0.000 0.780 609 P CB 0.653 32.341 31.700 -0.020 0.000 0.901 610 K N 1.530 121.875 120.400 -0.091 0.000 2.044 610 K HA -0.213 4.108 4.320 0.001 0.000 0.210 610 K C 1.518 178.131 176.600 0.023 0.000 1.049 610 K CA 2.016 58.210 56.287 -0.154 0.000 0.927 610 K CB -0.474 31.725 32.500 -0.501 0.000 0.713 610 K HN 0.659 nan 8.250 nan 0.000 0.443 611 D N 1.101 121.497 120.400 -0.007 0.000 2.149 611 D HA -0.191 4.450 4.640 0.001 0.000 0.198 611 D C 1.806 178.140 176.300 0.057 0.000 0.990 611 D CA 1.521 55.541 54.000 0.034 0.000 0.839 611 D CB -0.123 40.683 40.800 0.010 0.000 0.948 611 D HN 0.197 nan 8.370 nan 0.000 0.460 612 A N 0.963 123.811 122.820 0.047 0.000 1.930 612 A HA -0.007 4.314 4.320 0.001 0.000 0.217 612 A C 2.687 180.312 177.584 0.070 0.000 1.175 612 A CA 1.177 53.242 52.037 0.047 0.000 0.627 612 A CB -0.694 18.328 19.000 0.037 0.000 0.815 612 A HN 0.199 nan 8.150 nan 0.000 0.443 613 V N 0.749 120.731 119.914 0.113 0.000 2.295 613 V HA -0.240 3.880 4.120 0.001 0.000 0.246 613 V C 2.149 178.311 176.094 0.114 0.000 1.049 613 V CA 2.335 64.713 62.300 0.129 0.000 1.024 613 V CB -0.801 31.172 31.823 0.250 0.000 0.648 613 V HN 0.496 nan 8.190 nan 0.000 0.447 614 D N -0.052 120.460 120.400 0.185 0.000 2.144 614 D HA -0.119 4.521 4.640 0.001 0.000 0.199 614 D C 2.440 178.789 176.300 0.082 0.000 0.984 614 D CA 1.615 55.711 54.000 0.161 0.000 0.834 614 D CB -0.284 40.635 40.800 0.199 0.000 0.955 614 D HN 0.362 nan 8.370 nan 0.000 0.465 615 S N 0.350 116.087 115.700 0.061 0.000 2.355 615 S HA -0.109 4.362 4.470 0.001 0.000 0.222 615 S C 2.113 176.713 174.600 0.000 0.000 1.031 615 S CA 1.063 59.276 58.200 0.021 0.000 0.993 615 S CB -0.238 62.964 63.200 0.003 0.000 0.859 615 S HN 0.370 nan 8.310 nan 0.000 0.453 616 A N 1.050 123.881 122.820 0.018 0.000 1.908 616 A HA -0.064 4.257 4.320 0.001 0.000 0.218 616 A C 2.335 179.951 177.584 0.053 0.000 1.181 616 A CA 1.569 53.640 52.037 0.057 0.000 0.627 616 A CB -0.886 18.155 19.000 0.069 0.000 0.818 616 A HN 0.347 nan 8.150 nan 0.000 0.445 617 V N -0.036 119.855 119.914 -0.037 0.000 2.358 617 V HA -0.245 3.876 4.120 0.001 0.000 0.246 617 V C 2.395 178.383 176.094 -0.177 0.000 1.047 617 V CA 2.234 64.455 62.300 -0.132 0.000 1.035 617 V CB -0.824 30.892 31.823 -0.178 0.000 0.658 617 V HN 0.652 nan 8.190 nan 0.000 0.452 618 E N -0.128 120.006 120.200 -0.110 0.000 2.085 618 E HA -0.280 4.071 4.350 0.001 0.000 0.194 618 E C 2.263 178.825 176.600 -0.063 0.000 0.994 618 E CA 1.353 57.691 56.400 -0.104 0.000 0.801 618 E CB -0.163 29.538 29.700 0.001 0.000 0.743 618 E HN 0.368 nan 8.360 nan 0.000 0.453 619 K N 0.642 121.034 120.400 -0.014 0.000 2.063 619 K HA -0.111 4.209 4.320 0.001 0.000 0.208 619 K C 1.881 178.604 176.600 0.204 0.000 1.048 619 K CA 1.318 57.617 56.287 0.019 0.000 0.928 619 K CB -0.456 31.945 32.500 -0.166 0.000 0.713 619 K HN 0.146 nan 8.250 nan 0.000 0.442 620 A N 0.390 123.350 122.820 0.234 0.000 1.902 620 A HA -0.117 4.204 4.320 0.001 0.000 0.217 620 A C 2.142 179.742 177.584 0.027 0.000 1.181 620 A CA 1.343 53.467 52.037 0.145 0.000 0.623 620 A CB -0.618 18.403 19.000 0.034 0.000 0.818 620 A HN 0.213 nan 8.150 nan 0.000 0.443 621 L N -0.848 120.282 121.223 -0.155 0.000 2.056 621 L HA -0.154 4.187 4.340 0.001 0.000 0.207 621 L C 2.618 179.452 176.870 -0.060 0.000 1.078 621 L CA 1.779 56.382 54.840 -0.395 0.000 0.749 621 L CB -0.410 41.157 42.059 -0.821 0.000 0.901 621 L HN 0.425 nan 8.230 nan 0.000 0.433 622 K N 0.219 120.626 120.400 0.011 0.000 2.097 622 K HA -0.159 4.162 4.320 0.001 0.000 0.206 622 K C 2.034 178.691 176.600 0.095 0.000 1.049 622 K CA 1.166 57.511 56.287 0.096 0.000 0.933 622 K CB 0.013 32.551 32.500 0.065 0.000 0.717 622 K HN 0.054 nan 8.250 nan 0.000 0.442 623 V N 0.214 120.156 119.914 0.047 0.000 2.317 623 V HA -0.280 3.840 4.120 0.001 0.000 0.251 623 V C 1.696 177.684 176.094 -0.177 0.000 1.065 623 V CA 2.190 64.443 62.300 -0.078 0.000 1.049 623 V CB -0.522 31.209 31.823 -0.153 0.000 0.651 623 V HN 0.481 nan 8.190 nan 0.000 0.450 624 W N -0.528 120.851 121.300 0.131 0.000 2.576 624 W HA 0.057 4.718 4.660 0.001 0.000 0.275 624 W C 2.449 179.067 176.519 0.165 0.000 1.241 624 W CA 0.351 57.781 57.345 0.142 0.000 1.328 624 W CB -0.177 29.375 29.460 0.153 0.000 1.092 624 W HN 0.151 nan 8.180 nan 0.000 0.586 625 E N 0.979 121.435 120.200 0.427 0.000 2.085 625 E HA -0.233 4.117 4.350 0.001 0.000 0.194 625 E C 1.558 178.260 176.600 0.170 0.000 0.994 625 E CA 1.559 58.134 56.400 0.292 0.000 0.801 625 E CB -0.191 29.685 29.700 0.294 0.000 0.743 625 E HN 0.480 nan 8.360 nan 0.000 0.453 626 E N 0.097 120.380 120.200 0.137 0.000 2.418 626 E HA -0.099 4.252 4.350 0.001 0.000 0.197 626 E C 1.645 178.292 176.600 0.079 0.000 1.026 626 E CA 0.917 57.369 56.400 0.087 0.000 0.862 626 E CB 0.281 30.015 29.700 0.057 0.000 0.799 626 E HN 0.211 nan 8.360 nan 0.000 0.518 627 V N -1.924 118.054 119.914 0.107 0.000 3.276 627 V HA 0.234 4.354 4.120 0.001 0.000 0.319 627 V C 0.300 176.474 176.094 0.135 0.000 1.427 627 V CA 0.194 62.557 62.300 0.105 0.000 1.102 627 V CB -0.090 31.790 31.823 0.096 0.000 1.020 627 V HN 0.138 nan 8.190 nan 0.000 0.456 628 T N -3.861 110.773 114.554 0.134 0.000 2.754 628 T HA 0.607 4.957 4.350 0.001 0.000 0.296 628 T C -2.888 171.853 174.700 0.067 0.000 1.205 628 T CA -0.964 61.207 62.100 0.119 0.000 1.009 628 T CB 1.500 70.448 68.868 0.132 0.000 1.368 628 T HN -0.028 nan 8.240 nan 0.000 0.509 629 P HA 0.313 nan 4.420 nan 0.000 0.249 629 P C 0.153 177.416 177.300 -0.062 0.000 1.229 629 P CA -0.134 62.973 63.100 0.012 0.000 0.788 629 P CB -0.096 31.625 31.700 0.035 0.000 1.072 630 L N 0.445 121.583 121.223 -0.142 0.000 2.490 630 L HA 0.147 4.487 4.340 0.001 0.000 0.274 630 L C 0.890 177.538 176.870 -0.370 0.000 1.201 630 L CA 0.466 55.090 54.840 -0.360 0.000 0.869 630 L CB -0.077 41.664 42.059 -0.530 0.000 1.123 630 L HN 0.060 nan 8.230 nan 0.000 0.484 631 T N -0.812 113.451 114.554 -0.486 0.000 2.916 631 T HA 0.721 5.071 4.350 0.001 0.000 0.292 631 T C -0.704 173.550 174.700 -0.744 0.000 1.055 631 T CA -0.753 61.151 62.100 -0.327 0.000 1.009 631 T CB 1.725 70.624 68.868 0.052 0.000 1.118 631 T HN 0.170 nan 8.240 nan 0.000 0.497 632 F N 0.155 120.065 119.950 -0.067 0.000 2.563 632 F HA 0.749 5.276 4.527 0.001 0.000 0.316 632 F C 0.455 176.298 175.800 0.072 0.000 1.076 632 F CA -0.778 57.149 58.000 -0.121 0.000 0.921 632 F CB 2.673 41.657 39.000 -0.026 0.000 1.209 632 F HN 0.710 nan 8.300 nan 0.000 0.462 633 S N 1.643 117.470 115.700 0.212 0.000 2.541 633 S HA 0.554 5.025 4.470 0.001 0.000 0.280 633 S C -1.100 173.426 174.600 -0.123 0.000 1.112 633 S CA -0.731 57.585 58.200 0.194 0.000 0.925 633 S CB 1.427 64.809 63.200 0.304 0.000 1.067 633 S HN 0.708 nan 8.310 nan 0.000 0.479 634 R N 3.572 123.860 120.500 -0.353 0.000 2.349 634 R HA 0.631 4.972 4.340 0.001 0.000 0.299 634 R C -1.164 174.756 176.300 -0.633 0.000 1.027 634 R CA -0.393 55.153 56.100 -0.923 0.000 0.958 634 R CB 0.497 30.283 30.300 -0.857 0.000 1.047 634 R HN 0.616 nan 8.270 nan 0.000 0.468 635 L N 4.388 125.203 121.223 -0.679 0.000 2.346 635 L HA 0.359 4.699 4.340 0.001 0.000 0.274 635 L C -0.483 176.072 176.870 -0.525 0.000 1.007 635 L CA -0.689 53.906 54.840 -0.408 0.000 0.818 635 L CB 1.873 43.808 42.059 -0.206 0.000 1.284 635 L HN 0.815 nan 8.230 nan 0.000 0.424 636 Y N -0.212 120.055 120.300 -0.055 0.000 2.444 636 Y HA 0.159 4.709 4.550 0.001 0.000 0.249 636 Y C 0.539 176.438 175.900 -0.001 0.000 1.134 636 Y CA -0.516 57.573 58.100 -0.018 0.000 1.261 636 Y CB 0.673 39.130 38.460 -0.004 0.000 1.143 636 Y HN 0.558 nan 8.280 nan 0.000 0.523 637 E N -1.515 118.746 120.200 0.101 0.000 2.445 637 E HA 0.601 4.952 4.350 0.001 0.000 0.279 637 E C -0.029 176.589 176.600 0.030 0.000 1.018 637 E CA -0.896 55.543 56.400 0.066 0.000 0.816 637 E CB 1.803 31.547 29.700 0.074 0.000 1.356 637 E HN 0.065 nan 8.360 nan 0.000 0.462 638 G N 0.651 109.466 108.800 0.025 0.000 2.782 638 G HA2 -0.147 3.813 3.960 0.001 0.000 0.228 638 G HA3 -0.147 3.813 3.960 0.001 0.000 0.228 638 G C -1.014 173.888 174.900 0.005 0.000 1.372 638 G CA -0.398 44.711 45.100 0.014 0.000 0.862 638 G HN 0.521 nan 8.290 nan 0.000 0.547 639 E N 0.453 120.655 120.200 0.003 0.000 2.115 639 E HA 0.573 4.923 4.350 0.001 0.000 0.282 639 E C 0.722 177.316 176.600 -0.009 0.000 0.987 639 E CA 0.328 56.730 56.400 0.003 0.000 0.797 639 E CB 1.264 30.970 29.700 0.009 0.000 1.086 639 E HN 1.053 nan 8.360 nan 0.000 0.397 640 A N 3.196 126.004 122.820 -0.019 0.000 2.279 640 A HA 0.215 4.536 4.320 0.001 0.000 0.303 640 A C 0.864 178.434 177.584 -0.023 0.000 1.108 640 A CA -0.546 51.466 52.037 -0.042 0.000 0.830 640 A CB 0.569 19.526 19.000 -0.071 0.000 1.106 640 A HN 0.470 nan 8.150 nan 0.000 0.493 641 D N 0.360 120.717 120.400 -0.072 0.000 2.116 641 D HA -0.111 4.530 4.640 0.001 0.000 0.193 641 D C 0.285 176.588 176.300 0.006 0.000 0.998 641 D CA 1.754 55.695 54.000 -0.098 0.000 0.836 641 D CB -0.027 40.496 40.800 -0.461 0.000 0.951 641 D HN 0.512 nan 8.370 nan 0.000 0.449 642 I N 1.930 122.499 120.570 -0.002 0.000 2.337 642 I HA 0.090 4.261 4.170 0.001 0.000 0.285 642 I C -0.150 176.027 176.117 0.100 0.000 1.041 642 I CA -0.356 60.996 61.300 0.086 0.000 1.199 642 I CB 0.976 39.023 38.000 0.077 0.000 1.370 642 I HN -0.255 nan 8.210 nan 0.000 0.470 643 M N 7.209 126.873 119.600 0.106 0.000 2.144 643 M HA 0.470 4.950 4.480 0.001 0.000 0.356 643 M C -0.397 175.991 176.300 0.148 0.000 1.217 643 M CA -0.215 55.148 55.300 0.105 0.000 1.087 643 M CB 1.277 33.941 32.600 0.106 0.000 1.609 643 M HN 0.370 nan 8.290 nan 0.000 0.467 644 I N 2.835 123.467 120.570 0.104 0.000 2.406 644 I HA 0.428 4.599 4.170 0.001 0.000 0.290 644 I C -0.055 176.053 176.117 -0.015 0.000 0.999 644 I CA -0.249 61.104 61.300 0.088 0.000 1.124 644 I CB 1.800 39.805 38.000 0.008 0.000 1.289 644 I HN 0.757 nan 8.210 nan 0.000 0.441 645 S N 4.664 120.368 115.700 0.006 0.000 2.618 645 S HA 0.688 5.158 4.470 0.001 0.000 0.277 645 S C -0.988 173.457 174.600 -0.258 0.000 1.138 645 S CA -0.859 57.275 58.200 -0.110 0.000 0.844 645 S CB 1.617 64.797 63.200 -0.034 0.000 1.127 645 S HN 0.254 nan 8.310 nan 0.000 0.474 646 F N 0.817 120.758 119.950 -0.014 0.000 2.422 646 F HA 0.821 5.349 4.527 0.001 0.000 0.333 646 F C 0.712 176.515 175.800 0.005 0.000 1.095 646 F CA -0.113 57.890 58.000 0.005 0.000 1.038 646 F CB 1.820 40.792 39.000 -0.046 0.000 1.156 646 F HN 1.025 nan 8.300 nan 0.000 0.483 647 A N 1.752 124.684 122.820 0.187 0.000 2.556 647 A HA 0.870 5.191 4.320 0.001 0.000 0.294 647 A C -1.814 175.889 177.584 0.199 0.000 1.091 647 A CA -0.738 51.351 52.037 0.085 0.000 0.704 647 A CB 1.667 20.466 19.000 -0.335 0.000 1.300 647 A HN 0.491 nan 8.150 nan 0.000 0.406 648 V N 3.191 123.231 119.914 0.210 0.000 2.588 648 V HA 0.547 4.667 4.120 0.001 0.000 0.304 648 V C 0.673 176.948 176.094 0.302 0.000 1.042 648 V CA -0.697 61.746 62.300 0.238 0.000 0.877 648 V CB 1.495 33.414 31.823 0.161 0.000 0.996 648 V HN 1.077 nan 8.190 nan 0.000 0.425 649 R N 1.864 122.571 120.500 0.346 0.000 3.682 649 R HA -0.258 4.083 4.340 0.001 0.000 0.519 649 R C 0.496 177.011 176.300 0.359 0.000 0.241 649 R CA 1.497 57.785 56.100 0.314 0.000 1.619 649 R CB -0.736 29.683 30.300 0.198 0.000 0.923 649 R HN 0.870 nan 8.270 nan 0.000 0.598 650 E N 3.089 123.423 120.200 0.224 0.000 2.344 650 E HA 0.028 4.379 4.350 0.001 0.000 0.270 650 E C 0.413 177.136 176.600 0.206 0.000 1.021 650 E CA 0.369 56.857 56.400 0.147 0.000 0.887 650 E CB 0.314 30.053 29.700 0.066 0.000 0.997 650 E HN 0.547 nan 8.360 nan 0.000 0.429 651 H N 2.836 121.943 119.070 0.062 0.000 3.043 651 H HA 0.285 4.841 4.556 0.001 0.000 0.244 651 H C 0.651 175.998 175.328 0.032 0.000 1.199 651 H CA -0.017 56.059 56.048 0.046 0.000 0.956 651 H CB 0.068 29.852 29.762 0.037 0.000 2.305 651 H HN 0.713 nan 8.280 nan 0.000 0.665 652 G N 1.756 110.519 108.800 -0.061 0.000 2.132 652 G HA2 -0.272 3.689 3.960 0.001 0.000 0.234 652 G HA3 -0.272 3.689 3.960 0.001 0.000 0.234 652 G C -0.340 174.528 174.900 -0.054 0.000 0.989 652 G CA 0.456 45.538 45.100 -0.031 0.000 0.676 652 G HN 0.818 nan 8.290 nan 0.000 0.522 653 D N -1.669 118.636 120.400 -0.158 0.000 2.758 653 D HA 0.640 5.281 4.640 0.001 0.000 0.279 653 D C 0.782 177.094 176.300 0.019 0.000 1.111 653 D CA -1.392 52.569 54.000 -0.065 0.000 1.109 653 D CB -0.200 40.607 40.800 0.012 0.000 1.428 653 D HN -0.151 nan 8.370 nan 0.000 0.586 654 F N -1.114 118.616 119.950 -0.367 0.000 2.604 654 F HA 0.135 4.663 4.527 0.001 0.000 0.298 654 F C 0.137 175.444 175.800 -0.823 0.000 1.131 654 F CA 0.038 57.634 58.000 -0.673 0.000 1.457 654 F CB -0.830 37.587 39.000 -0.971 0.000 1.095 654 F HN 0.206 nan 8.300 nan 0.000 0.574 655 Y N 0.216 120.538 120.300 0.037 0.000 2.646 655 Y HA 0.407 4.958 4.550 0.001 0.000 0.334 655 Y C -2.384 173.505 175.900 -0.019 0.000 1.004 655 Y CA -3.328 54.774 58.100 0.003 0.000 1.301 655 Y CB 0.441 38.857 38.460 -0.074 0.000 1.093 655 Y HN -0.192 nan 8.280 nan 0.000 0.530 656 P HA -0.012 nan 4.420 nan 0.000 0.266 656 P C -0.189 177.251 177.300 0.232 0.000 1.195 656 P CA 0.328 63.502 63.100 0.122 0.000 0.768 656 P CB 0.664 32.434 31.700 0.117 0.000 0.838 657 F N 1.472 121.654 119.950 0.386 0.000 2.390 657 F HA 0.099 4.626 4.527 0.001 0.000 0.307 657 F C 1.572 177.468 175.800 0.161 0.000 1.227 657 F CA -0.025 58.115 58.000 0.233 0.000 1.179 657 F CB 0.550 39.633 39.000 0.138 0.000 1.280 657 F HN 0.348 nan 8.300 nan 0.000 0.548 658 D N -0.353 120.267 120.400 0.368 0.000 2.670 658 D HA 0.356 4.996 4.640 0.001 0.000 0.255 658 D C 0.434 176.807 176.300 0.122 0.000 1.286 658 D CA 0.066 54.187 54.000 0.201 0.000 0.830 658 D CB 0.084 40.986 40.800 0.169 0.000 1.065 658 D HN 0.770 nan 8.370 nan 0.000 0.486 659 G N 1.025 109.895 108.800 0.116 0.000 2.750 659 G HA2 -0.199 3.761 3.960 0.001 0.000 0.228 659 G HA3 -0.199 3.761 3.960 0.001 0.000 0.228 659 G C -2.657 172.242 174.900 -0.002 0.000 1.367 659 G CA -0.779 44.354 45.100 0.054 0.000 0.871 659 G HN 0.285 nan 8.290 nan 0.000 0.560 660 P HA 0.457 nan 4.420 nan 0.000 0.268 660 P C 0.916 178.173 177.300 -0.072 0.000 1.205 660 P CA 1.899 64.957 63.100 -0.071 0.000 0.771 660 P CB 0.670 32.334 31.700 -0.061 0.000 0.858 661 G N 2.244 110.973 108.800 -0.117 0.000 2.725 661 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 661 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 661 G C -0.035 174.818 174.900 -0.078 0.000 1.357 661 G CA -0.102 44.938 45.100 -0.099 0.000 0.866 661 G HN 0.624 nan 8.290 nan 0.000 0.548 662 N N -2.160 116.509 118.700 -0.052 0.000 1.156 662 N HA -0.253 4.488 4.740 0.001 0.000 0.125 662 N C 0.957 176.444 175.510 -0.037 0.000 0.726 662 N CA 1.580 54.615 53.050 -0.026 0.000 0.887 662 N CB -1.370 37.124 38.487 0.011 0.000 1.163 662 N HN 1.617 nan 8.380 nan 0.000 0.564 663 V N 2.507 122.430 119.914 0.016 0.000 2.509 663 V HA -0.045 4.075 4.120 0.001 0.000 0.297 663 V C 1.715 177.769 176.094 -0.066 0.000 1.014 663 V CA 0.579 62.903 62.300 0.039 0.000 1.127 663 V CB -0.052 31.884 31.823 0.188 0.000 0.925 663 V HN 0.336 nan 8.190 nan 0.000 0.480 664 L N 4.096 125.261 121.223 -0.098 0.000 2.408 664 L HA 0.530 4.870 4.340 0.001 0.000 0.215 664 L C 0.846 177.640 176.870 -0.126 0.000 1.081 664 L CA 0.907 55.663 54.840 -0.140 0.000 0.840 664 L CB 0.042 42.021 42.059 -0.134 0.000 1.002 664 L HN 0.795 nan 8.230 nan 0.000 0.468 665 A N -0.888 121.870 122.820 -0.104 0.000 2.544 665 A HA 0.588 4.908 4.320 0.001 0.000 0.291 665 A C -1.542 176.072 177.584 0.050 0.000 1.055 665 A CA -0.606 51.327 52.037 -0.173 0.000 0.651 665 A CB 0.925 19.664 19.000 -0.435 0.000 1.296 665 A HN 0.319 nan 8.150 nan 0.000 0.431 666 H N -1.192 117.945 119.070 0.111 0.000 3.016 666 H HA 0.890 5.447 4.556 0.001 0.000 0.362 666 H C -0.658 174.533 175.328 -0.228 0.000 1.233 666 H CA -0.695 55.317 56.048 -0.059 0.000 1.124 666 H CB 1.768 31.457 29.762 -0.121 0.000 1.850 666 H HN 1.655 nan 8.280 nan 0.000 0.549 667 A N 1.266 124.006 122.820 -0.134 0.000 2.594 667 A HA 0.584 4.905 4.320 0.001 0.000 0.291 667 A C -2.190 175.118 177.584 -0.460 0.000 1.105 667 A CA -0.800 51.122 52.037 -0.191 0.000 0.694 667 A CB 1.641 20.666 19.000 0.042 0.000 1.291 667 A HN 0.559 nan 8.150 nan 0.000 0.410 668 Y N 0.482 120.667 120.300 -0.193 0.000 2.409 668 Y HA 0.590 5.140 4.550 0.001 0.000 0.339 668 Y C 0.969 176.652 175.900 -0.362 0.000 1.033 668 Y CA 0.132 58.047 58.100 -0.308 0.000 1.094 668 Y CB 1.836 40.126 38.460 -0.283 0.000 1.210 668 Y HN 0.963 nan 8.280 nan 0.000 0.456 669 A N 4.275 126.746 122.820 -0.581 0.000 2.475 669 A HA 0.290 4.611 4.320 0.001 0.000 0.239 669 A C -2.492 174.780 177.584 -0.520 0.000 1.087 669 A CA -1.203 50.354 52.037 -0.799 0.000 0.779 669 A CB -0.545 17.617 19.000 -1.397 0.000 1.036 669 A HN 0.500 nan 8.150 nan 0.000 0.506 670 P HA 0.374 nan 4.420 nan 0.000 0.265 670 P C 0.464 177.185 177.300 -0.965 0.000 1.187 670 P CA 1.426 63.749 63.100 -1.295 0.000 0.766 670 P CB 0.560 31.228 31.700 -1.721 0.000 0.820 671 G N 2.280 110.490 108.800 -0.984 0.000 2.341 671 G HA2 0.279 4.240 3.960 0.001 0.000 0.293 671 G HA3 0.279 4.240 3.960 0.001 0.000 0.293 671 G C -3.362 171.449 174.900 -0.148 0.000 1.298 671 G CA -0.811 44.029 45.100 -0.433 0.000 0.868 671 G HN 0.327 nan 8.290 nan 0.000 0.540 672 P HA 0.543 nan 4.420 nan 0.000 0.279 672 P C 1.182 178.461 177.300 -0.035 0.000 1.276 672 P CA 1.301 64.407 63.100 0.011 0.000 0.801 672 P CB 1.051 32.745 31.700 -0.010 0.000 1.127 673 G N 0.872 109.661 108.800 -0.018 0.000 2.591 673 G HA2 -0.373 3.587 3.960 0.001 0.000 0.298 673 G HA3 -0.373 3.587 3.960 0.001 0.000 0.298 673 G C 0.844 175.682 174.900 -0.103 0.000 1.195 673 G CA 0.490 45.551 45.100 -0.066 0.000 0.989 673 G HN 0.538 nan 8.290 nan 0.000 0.551 674 I N 2.905 123.339 120.570 -0.228 0.000 2.614 674 I HA 0.108 4.278 4.170 0.001 0.000 0.258 674 I C 1.297 177.179 176.117 -0.392 0.000 1.189 674 I CA 0.636 61.704 61.300 -0.388 0.000 1.462 674 I CB -0.738 36.843 38.000 -0.698 0.000 1.092 674 I HN 0.496 nan 8.210 nan 0.000 0.442 675 N N 0.545 119.085 118.700 -0.266 0.000 2.395 675 N HA 0.323 5.063 4.740 0.001 0.000 0.246 675 N C 1.157 176.687 175.510 0.034 0.000 1.246 675 N CA 1.177 54.132 53.050 -0.158 0.000 0.879 675 N CB 0.146 38.498 38.487 -0.224 0.000 1.098 675 N HN 0.355 nan 8.380 nan 0.000 0.444 676 G N 0.229 109.096 108.800 0.110 0.000 2.284 676 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 676 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 676 G C -0.285 174.766 174.900 0.251 0.000 0.997 676 G CA 0.254 45.580 45.100 0.376 0.000 0.621 676 G HN 0.613 nan 8.290 nan 0.000 0.534 677 D N 1.012 121.510 120.400 0.164 0.000 2.344 677 D HA 0.649 5.290 4.640 0.001 0.000 0.244 677 D C 0.510 176.875 176.300 0.109 0.000 1.134 677 D CA 1.035 55.111 54.000 0.127 0.000 0.930 677 D CB 1.361 42.193 40.800 0.054 0.000 1.175 677 D HN 0.935 nan 8.370 nan 0.000 0.437 678 A N 1.528 124.411 122.820 0.105 0.000 2.393 678 A HA 0.576 4.897 4.320 0.001 0.000 0.306 678 A C -1.203 176.493 177.584 0.186 0.000 1.050 678 A CA -0.628 51.430 52.037 0.035 0.000 0.724 678 A CB 0.972 20.000 19.000 0.046 0.000 1.248 678 A HN 0.692 nan 8.150 nan 0.000 0.424 679 H N 0.422 119.475 119.070 -0.028 0.000 2.600 679 H HA 0.587 5.143 4.556 0.001 0.000 0.357 679 H C -1.669 173.494 175.328 -0.275 0.000 1.106 679 H CA -0.506 55.562 56.048 0.034 0.000 1.193 679 H CB 1.978 31.894 29.762 0.257 0.000 1.594 679 H HN 0.552 nan 8.280 nan 0.000 0.526 680 F N 0.992 120.877 119.950 -0.110 0.000 2.482 680 F HA 0.107 4.635 4.527 0.001 0.000 0.331 680 F C 0.280 175.941 175.800 -0.232 0.000 1.115 680 F CA -0.978 56.832 58.000 -0.316 0.000 0.955 680 F CB 1.357 39.841 39.000 -0.860 0.000 1.136 680 F HN 0.498 nan 8.300 nan 0.000 0.452 681 D N 2.393 122.564 120.400 -0.380 0.000 2.338 681 D HA -0.003 4.637 4.640 0.001 0.000 0.255 681 D C 0.575 177.021 176.300 0.244 0.000 1.237 681 D CA 0.349 54.021 54.000 -0.548 0.000 0.883 681 D CB 0.646 40.849 40.800 -0.996 0.000 1.087 681 D HN 0.467 nan 8.370 nan 0.000 0.485 682 D N 2.360 122.922 120.400 0.270 0.000 2.363 682 D HA -0.077 4.563 4.640 0.001 0.000 0.226 682 D C 0.449 176.831 176.300 0.137 0.000 1.020 682 D CA 0.195 54.407 54.000 0.353 0.000 0.892 682 D CB 0.367 41.328 40.800 0.268 0.000 0.900 682 D HN 0.425 nan 8.370 nan 0.000 0.531 683 D N 0.443 120.870 120.400 0.045 0.000 2.363 683 D HA -0.039 4.602 4.640 0.001 0.000 0.226 683 D C 0.365 176.590 176.300 -0.125 0.000 1.020 683 D CA 0.541 54.528 54.000 -0.023 0.000 0.892 683 D CB 0.354 41.147 40.800 -0.011 0.000 0.900 683 D HN 0.255 nan 8.370 nan 0.000 0.531 684 E N 0.292 120.359 120.200 -0.222 0.000 2.283 684 E HA 0.221 4.572 4.350 0.001 0.000 0.267 684 E C -0.038 176.212 176.600 -0.584 0.000 1.045 684 E CA -0.609 55.481 56.400 -0.517 0.000 0.884 684 E CB 0.842 29.955 29.700 -0.978 0.000 1.106 684 E HN -0.107 nan 8.360 nan 0.000 0.408 685 Q N 1.407 120.877 119.800 -0.549 0.000 2.421 685 Q HA 0.191 4.531 4.340 0.001 0.000 0.242 685 Q C -1.619 174.131 176.000 -0.416 0.000 1.024 685 Q CA -0.222 55.366 55.803 -0.358 0.000 0.891 685 Q CB 0.174 28.795 28.738 -0.194 0.000 1.222 685 Q HN 0.363 nan 8.270 nan 0.000 0.483 686 W N 3.254 124.538 121.300 -0.026 0.000 2.287 686 W HA 0.400 5.061 4.660 0.001 0.000 0.313 686 W C 0.427 176.944 176.519 -0.003 0.000 1.267 686 W CA -0.310 57.034 57.345 -0.003 0.000 1.201 686 W CB 1.058 30.530 29.460 0.019 0.000 1.196 686 W HN 0.591 nan 8.180 nan 0.000 0.536 687 T N -0.992 113.705 114.554 0.238 0.000 2.916 687 T HA 0.329 4.680 4.350 0.001 0.000 0.292 687 T C 0.498 175.295 174.700 0.161 0.000 1.064 687 T CA -1.113 61.077 62.100 0.149 0.000 1.011 687 T CB 2.187 71.106 68.868 0.085 0.000 1.152 687 T HN 0.545 nan 8.240 nan 0.000 0.510 688 K N 0.064 120.527 120.400 0.106 0.000 2.314 688 K HA 0.047 4.368 4.320 0.001 0.000 0.198 688 K C 0.038 176.685 176.600 0.079 0.000 1.045 688 K CA 0.687 57.026 56.287 0.087 0.000 0.988 688 K CB -0.016 32.513 32.500 0.049 0.000 0.783 688 K HN 0.789 nan 8.250 nan 0.000 0.484 689 D N -1.038 119.408 120.400 0.076 0.000 2.577 689 D HA -0.033 4.608 4.640 0.001 0.000 0.248 689 D C 0.658 177.013 176.300 0.092 0.000 1.181 689 D CA -0.163 53.878 54.000 0.068 0.000 1.083 689 D CB 0.073 40.899 40.800 0.043 0.000 1.198 689 D HN -0.042 nan 8.370 nan 0.000 0.626 690 T N -4.623 109.975 114.554 0.074 0.000 3.145 690 T HA 0.115 4.465 4.350 0.001 0.000 0.255 690 T C 1.332 176.074 174.700 0.070 0.000 1.039 690 T CA 0.406 62.556 62.100 0.084 0.000 0.928 690 T CB -0.549 68.353 68.868 0.057 0.000 1.029 690 T HN 0.341 nan 8.240 nan 0.000 0.554 691 T N 0.208 114.794 114.554 0.052 0.000 2.942 691 T HA 0.330 4.680 4.350 0.001 0.000 0.265 691 T C 1.264 175.974 174.700 0.016 0.000 1.062 691 T CA 1.327 63.445 62.100 0.030 0.000 1.139 691 T CB -0.549 68.331 68.868 0.019 0.000 0.883 691 T HN 0.630 nan 8.240 nan 0.000 0.468 692 G N -0.087 108.720 108.800 0.011 0.000 3.387 692 G HA2 0.431 4.392 3.960 0.001 0.000 0.194 692 G HA3 0.431 4.392 3.960 0.001 0.000 0.194 692 G C -0.734 174.126 174.900 -0.067 0.000 1.417 692 G CA -0.157 44.910 45.100 -0.055 0.000 0.777 692 G HN 0.308 nan 8.290 nan 0.000 0.721 693 T N 1.761 116.184 114.554 -0.219 0.000 2.749 693 T HA 0.321 4.672 4.350 0.001 0.000 0.287 693 T C -0.098 174.629 174.700 0.045 0.000 0.970 693 T CA -0.463 61.450 62.100 -0.311 0.000 0.980 693 T CB 0.962 69.267 68.868 -0.939 0.000 0.924 693 T HN 0.390 nan 8.240 nan 0.000 0.456 694 N N 3.420 122.283 118.700 0.271 0.000 2.431 694 N HA -0.003 4.738 4.740 0.001 0.000 0.265 694 N C 0.969 176.740 175.510 0.435 0.000 1.184 694 N CA -0.350 52.907 53.050 0.345 0.000 0.943 694 N CB 0.687 39.372 38.487 0.331 0.000 1.080 694 N HN 0.434 nan 8.380 nan 0.000 0.477 695 L N 6.772 128.258 121.223 0.438 0.000 2.056 695 L HA -0.077 4.263 4.340 0.001 0.000 0.207 695 L C 1.854 178.820 176.870 0.160 0.000 1.078 695 L CA 1.673 56.694 54.840 0.302 0.000 0.749 695 L CB -0.991 41.141 42.059 0.122 0.000 0.901 695 L HN 0.661 nan 8.230 nan 0.000 0.433 696 F N -0.363 119.614 119.950 0.045 0.000 2.102 696 F HA -0.215 4.312 4.527 0.001 0.000 0.298 696 F C 2.051 177.844 175.800 -0.011 0.000 1.105 696 F CA 1.870 59.850 58.000 -0.034 0.000 1.239 696 F CB -0.587 38.357 39.000 -0.094 0.000 0.991 696 F HN 0.063 nan 8.300 nan 0.000 0.474 697 L N -0.312 120.698 121.223 -0.355 0.000 2.017 697 L HA -0.217 4.124 4.340 0.001 0.000 0.208 697 L C 2.436 179.270 176.870 -0.060 0.000 1.073 697 L CA 1.330 55.930 54.840 -0.400 0.000 0.745 697 L CB -0.721 41.328 42.059 -0.017 0.000 0.894 697 L HN 0.064 nan 8.230 nan 0.000 0.432 698 V N -0.196 119.823 119.914 0.174 0.000 2.407 698 V HA -0.271 3.849 4.120 0.001 0.000 0.248 698 V C 2.677 178.945 176.094 0.289 0.000 1.055 698 V CA 1.676 64.132 62.300 0.260 0.000 1.049 698 V CB -0.878 31.188 31.823 0.406 0.000 0.662 698 V HN 0.486 nan 8.190 nan 0.000 0.455 699 A N 0.175 123.154 122.820 0.265 0.000 1.877 699 A HA -0.111 4.209 4.320 0.001 0.000 0.216 699 A C 2.463 180.148 177.584 0.168 0.000 1.186 699 A CA 2.049 54.267 52.037 0.301 0.000 0.620 699 A CB -0.844 18.195 19.000 0.066 0.000 0.822 699 A HN 0.560 nan 8.150 nan 0.000 0.443 700 A N -0.822 121.985 122.820 -0.022 0.000 1.908 700 A HA -0.240 4.081 4.320 0.001 0.000 0.218 700 A C 2.024 179.827 177.584 0.364 0.000 1.181 700 A CA 2.230 54.308 52.037 0.069 0.000 0.627 700 A CB -0.971 17.820 19.000 -0.348 0.000 0.818 700 A HN 0.831 nan 8.150 nan 0.000 0.445 701 H N -0.653 118.513 119.070 0.160 0.000 2.321 701 H HA -0.099 4.458 4.556 0.001 0.000 0.300 701 H C 2.037 177.410 175.328 0.075 0.000 1.087 701 H CA 1.773 57.921 56.048 0.165 0.000 1.319 701 H CB 0.079 29.921 29.762 0.133 0.000 1.379 701 H HN 0.366 nan 8.280 nan 0.000 0.501 702 E N 0.611 120.982 120.200 0.285 0.000 2.077 702 E HA -0.150 4.201 4.350 0.001 0.000 0.193 702 E C 2.481 179.146 176.600 0.108 0.000 0.989 702 E CA 1.166 57.681 56.400 0.192 0.000 0.800 702 E CB -0.296 29.420 29.700 0.026 0.000 0.746 702 E HN 0.623 nan 8.360 nan 0.000 0.452 703 I N 0.740 121.381 120.570 0.118 0.000 2.454 703 I HA -0.176 3.994 4.170 0.001 0.000 0.254 703 I C 2.340 178.339 176.117 -0.197 0.000 1.156 703 I CA 1.088 62.404 61.300 0.027 0.000 1.433 703 I CB -0.404 37.628 38.000 0.053 0.000 1.082 703 I HN 0.107 nan 8.210 nan 0.000 0.432 704 G N 0.001 108.644 108.800 -0.262 0.000 2.422 704 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 704 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 704 G C 1.511 176.216 174.900 -0.326 0.000 1.146 704 G CA 0.662 45.352 45.100 -0.684 0.000 0.769 704 G HN 0.344 nan 8.290 nan 0.000 0.547 705 H N 1.085 120.124 119.070 -0.051 0.000 2.321 705 H HA -0.011 4.546 4.556 0.001 0.000 0.300 705 H C 3.013 178.391 175.328 0.083 0.000 1.087 705 H CA 1.412 57.538 56.048 0.129 0.000 1.319 705 H CB -0.600 29.247 29.762 0.141 0.000 1.379 705 H HN 0.279 nan 8.280 nan 0.000 0.501 706 S N 0.561 116.367 115.700 0.177 0.000 2.440 706 S HA -0.083 4.387 4.470 0.001 0.000 0.240 706 S C 2.134 176.927 174.600 0.323 0.000 1.014 706 S CA 0.713 59.037 58.200 0.207 0.000 0.980 706 S CB -0.142 63.189 63.200 0.219 0.000 0.775 706 S HN 0.294 nan 8.310 nan 0.000 0.499 707 L N -0.229 121.104 121.223 0.182 0.000 2.585 707 L HA 0.302 4.642 4.340 0.001 0.000 0.226 707 L C 1.664 178.672 176.870 0.231 0.000 1.113 707 L CA 0.424 55.426 54.840 0.271 0.000 0.876 707 L CB 0.053 42.118 42.059 0.011 0.000 1.072 707 L HN 0.484 nan 8.230 nan 0.000 0.468 708 G N 0.148 109.049 108.800 0.168 0.000 2.192 708 G HA2 -0.183 3.777 3.960 0.001 0.000 0.193 708 G HA3 -0.183 3.777 3.960 0.001 0.000 0.193 708 G C 0.041 175.139 174.900 0.330 0.000 0.999 708 G CA -0.623 44.619 45.100 0.237 0.000 0.659 708 G HN 0.097 nan 8.290 nan 0.000 0.503 709 L N 1.272 122.611 121.223 0.192 0.000 2.305 709 L HA 0.661 5.002 4.340 0.001 0.000 0.281 709 L C 0.788 177.701 176.870 0.072 0.000 1.085 709 L CA -0.936 53.937 54.840 0.056 0.000 0.813 709 L CB 0.780 42.762 42.059 -0.128 0.000 1.157 709 L HN 0.113 nan 8.230 nan 0.000 0.436 710 F N 2.469 122.192 119.950 -0.377 0.000 2.355 710 F HA 0.349 4.876 4.527 0.001 0.000 0.340 710 F C 0.574 176.261 175.800 -0.188 0.000 1.067 710 F CA -1.215 56.406 58.000 -0.631 0.000 1.116 710 F CB 0.517 38.961 39.000 -0.927 0.000 1.582 710 F HN 0.343 nan 8.300 nan 0.000 0.512 711 H N 0.363 118.934 119.070 -0.831 0.000 2.767 711 H HA 0.263 4.819 4.556 0.001 0.000 0.316 711 H C 0.016 175.167 175.328 -0.294 0.000 1.059 711 H CA -0.212 55.522 56.048 -0.524 0.000 1.461 711 H CB 0.825 30.183 29.762 -0.673 0.000 1.475 711 H HN 0.396 nan 8.280 nan 0.000 0.531 712 S N 2.006 117.749 115.700 0.071 0.000 2.617 712 S HA 0.317 4.788 4.470 0.001 0.000 0.269 712 S C 1.160 175.877 174.600 0.194 0.000 1.292 712 S CA -0.213 58.065 58.200 0.131 0.000 1.010 712 S CB 0.890 64.206 63.200 0.193 0.000 0.944 712 S HN 0.773 nan 8.310 nan 0.000 0.536 713 A N 3.263 126.168 122.820 0.141 0.000 2.147 713 A HA 0.244 4.564 4.320 0.001 0.000 0.211 713 A C 0.840 178.480 177.584 0.095 0.000 1.160 713 A CA 0.005 52.133 52.037 0.152 0.000 0.781 713 A CB -0.698 18.333 19.000 0.051 0.000 0.842 713 A HN 0.873 nan 8.150 nan 0.000 0.475 714 N N 0.703 119.438 118.700 0.059 0.000 2.420 714 N HA 0.145 4.886 4.740 0.001 0.000 0.262 714 N C 1.253 176.631 175.510 -0.220 0.000 1.144 714 N CA 0.474 53.493 53.050 -0.053 0.000 0.952 714 N CB 0.748 39.244 38.487 0.016 0.000 1.081 714 N HN 0.258 nan 8.380 nan 0.000 0.480 715 T N 0.330 114.607 114.554 -0.460 0.000 2.977 715 T HA -0.070 4.280 4.350 0.001 0.000 0.271 715 T C 0.949 175.523 174.700 -0.210 0.000 1.105 715 T CA 0.905 62.568 62.100 -0.728 0.000 1.116 715 T CB 0.048 68.610 68.868 -0.510 0.000 0.878 715 T HN 0.465 nan 8.240 nan 0.000 0.509 716 E N 1.202 121.350 120.200 -0.088 0.000 2.479 716 E HA 0.426 4.776 4.350 0.001 0.000 0.193 716 E C 0.698 177.331 176.600 0.054 0.000 1.049 716 E CA -0.076 56.327 56.400 0.005 0.000 0.870 716 E CB 0.200 29.887 29.700 -0.021 0.000 0.944 716 E HN 0.712 nan 8.360 nan 0.000 0.492 717 A N 0.889 123.761 122.820 0.087 0.000 2.316 717 A HA 0.226 4.546 4.320 0.001 0.000 0.284 717 A C 1.131 178.841 177.584 0.210 0.000 1.115 717 A CA -0.453 51.665 52.037 0.135 0.000 0.812 717 A CB 0.591 19.687 19.000 0.160 0.000 1.064 717 A HN 0.172 nan 8.150 nan 0.000 0.489 718 L N 1.832 123.173 121.223 0.197 0.000 2.081 718 L HA -0.139 4.202 4.340 0.001 0.000 0.212 718 L C 1.720 178.821 176.870 0.385 0.000 1.080 718 L CA 2.054 57.069 54.840 0.291 0.000 0.754 718 L CB -0.438 41.776 42.059 0.258 0.000 0.893 718 L HN 0.665 nan 8.230 nan 0.000 0.433 719 M N -1.210 118.546 119.600 0.261 0.000 2.682 719 M HA 0.008 4.488 4.480 0.001 0.000 0.235 719 M C -0.110 176.352 176.300 0.270 0.000 1.114 719 M CA -0.113 55.260 55.300 0.121 0.000 1.053 719 M CB -1.676 30.946 32.600 0.036 0.000 1.599 719 M HN 0.212 nan 8.290 nan 0.000 0.520 720 Y N 3.964 124.362 120.300 0.162 0.000 2.377 720 Y HA 0.213 4.764 4.550 0.001 0.000 0.330 720 Y C -1.472 174.420 175.900 -0.013 0.000 1.108 720 Y CA -2.334 55.788 58.100 0.038 0.000 1.308 720 Y CB 0.741 39.194 38.460 -0.012 0.000 1.216 720 Y HN 0.055 nan 8.280 nan 0.000 0.518 721 P HA 0.019 nan 4.420 nan 0.000 0.271 721 P C -0.959 175.966 177.300 -0.626 0.000 1.535 721 P CA 0.829 63.458 63.100 -0.784 0.000 0.820 721 P CB -0.247 30.809 31.700 -1.074 0.000 1.606 722 L N 0.242 121.152 121.223 -0.522 0.000 2.356 722 L HA 0.330 4.671 4.340 0.001 0.000 0.277 722 L C -0.197 176.576 176.870 -0.162 0.000 0.996 722 L CA -1.337 53.320 54.840 -0.305 0.000 0.822 722 L CB 1.901 43.797 42.059 -0.272 0.000 1.256 722 L HN -0.116 nan 8.230 nan 0.000 0.413 723 Y N 4.257 124.446 120.300 -0.185 0.000 2.620 723 Y HA 0.138 4.689 4.550 0.001 0.000 0.352 723 Y C 0.784 176.676 175.900 -0.013 0.000 1.140 723 Y CA -0.101 57.941 58.100 -0.096 0.000 1.529 723 Y CB -0.446 37.963 38.460 -0.085 0.000 1.321 723 Y HN 0.433 nan 8.280 nan 0.000 0.501 724 H N 2.018 120.968 119.070 -0.200 0.000 2.801 724 H HA 0.071 4.627 4.556 0.001 0.000 0.377 724 H C 0.324 175.463 175.328 -0.315 0.000 1.304 724 H CA 0.403 56.353 56.048 -0.162 0.000 1.451 724 H CB 0.951 30.661 29.762 -0.087 0.000 1.474 724 H HN 0.508 nan 8.280 nan 0.000 0.620 725 S N 2.424 118.126 115.700 0.004 0.000 2.489 725 S HA 0.087 4.558 4.470 0.001 0.000 0.237 725 S C 0.576 175.135 174.600 -0.070 0.000 1.220 725 S CA -0.535 57.626 58.200 -0.066 0.000 1.231 725 S CB -0.290 62.907 63.200 -0.006 0.000 0.900 725 S HN 0.310 nan 8.310 nan 0.000 0.492 726 L N 2.698 123.870 121.223 -0.085 0.000 2.492 726 L HA 0.144 4.484 4.340 0.001 0.000 0.280 726 L C 1.179 178.029 176.870 -0.033 0.000 1.240 726 L CA 1.189 55.995 54.840 -0.057 0.000 0.831 726 L CB 0.644 42.692 42.059 -0.020 0.000 1.100 726 L HN 0.460 nan 8.230 nan 0.000 0.505 727 T N -1.500 113.047 114.554 -0.013 0.000 2.971 727 T HA 0.147 4.498 4.350 0.001 0.000 0.252 727 T C 0.107 174.818 174.700 0.019 0.000 1.022 727 T CA -0.034 62.066 62.100 0.002 0.000 0.980 727 T CB 0.162 69.026 68.868 -0.005 0.000 1.044 727 T HN 0.628 nan 8.240 nan 0.000 0.501 728 D N 0.250 120.669 120.400 0.033 0.000 2.696 728 D HA 0.410 5.051 4.640 0.001 0.000 0.251 728 D C 0.063 176.410 176.300 0.079 0.000 1.188 728 D CA -0.743 53.284 54.000 0.044 0.000 0.876 728 D CB 1.479 42.299 40.800 0.034 0.000 1.334 728 D HN 0.072 nan 8.370 nan 0.000 0.540 729 L N 3.050 124.318 121.223 0.075 0.000 2.685 729 L HA 0.212 4.553 4.340 0.001 0.000 0.233 729 L C 1.177 178.110 176.870 0.105 0.000 1.173 729 L CA 0.250 55.154 54.840 0.106 0.000 0.961 729 L CB 0.218 42.312 42.059 0.059 0.000 1.217 729 L HN 0.482 nan 8.230 nan 0.000 0.478 730 T N -2.190 112.417 114.554 0.087 0.000 3.015 730 T HA 0.020 4.370 4.350 0.001 0.000 0.250 730 T C 1.407 176.163 174.700 0.094 0.000 1.057 730 T CA -0.008 62.134 62.100 0.071 0.000 1.066 730 T CB 0.125 69.013 68.868 0.032 0.000 0.959 730 T HN 0.113 nan 8.240 nan 0.000 0.488 731 R N 1.185 121.746 120.500 0.101 0.000 4.394 731 R HA 0.305 4.645 4.340 0.001 0.000 0.257 731 R C -1.210 175.172 176.300 0.137 0.000 1.727 731 R CA -0.342 55.807 56.100 0.082 0.000 1.497 731 R CB -0.748 29.580 30.300 0.047 0.000 1.406 731 R HN 0.171 nan 8.270 nan 0.000 0.745 732 F N 1.589 121.559 119.950 0.033 0.000 2.445 732 F HA 0.457 4.984 4.527 0.001 0.000 0.348 732 F C -0.814 175.008 175.800 0.037 0.000 1.125 732 F CA -0.735 57.299 58.000 0.058 0.000 0.983 732 F CB 0.624 39.710 39.000 0.142 0.000 1.198 732 F HN 0.028 nan 8.300 nan 0.000 0.436 733 R N 5.912 125.980 120.500 -0.720 0.000 2.836 733 R HA 0.559 4.899 4.340 0.001 0.000 0.269 733 R C -1.366 174.410 176.300 -0.875 0.000 1.010 733 R CA -0.807 54.932 56.100 -0.601 0.000 0.930 733 R CB 1.744 31.889 30.300 -0.259 0.000 1.218 733 R HN 0.762 nan 8.270 nan 0.000 0.473 734 L N 2.089 122.935 121.223 -0.629 0.000 2.483 734 L HA 0.089 4.429 4.340 0.001 0.000 0.275 734 L C 0.927 177.631 176.870 -0.277 0.000 1.220 734 L CA 0.053 54.613 54.840 -0.467 0.000 0.833 734 L CB 0.743 42.596 42.059 -0.343 0.000 1.102 734 L HN 0.781 nan 8.230 nan 0.000 0.490 735 S N 0.811 116.409 115.700 -0.169 0.000 2.608 735 S HA 0.028 4.498 4.470 0.001 0.000 0.261 735 S C 0.561 175.141 174.600 -0.032 0.000 1.314 735 S CA -0.517 57.635 58.200 -0.080 0.000 0.992 735 S CB 1.356 64.541 63.200 -0.024 0.000 0.935 735 S HN 0.634 nan 8.310 nan 0.000 0.564 736 Q N 0.607 120.404 119.800 -0.006 0.000 2.167 736 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 736 Q C 1.552 177.594 176.000 0.070 0.000 0.970 736 Q CA 2.224 58.041 55.803 0.023 0.000 0.855 736 Q CB -0.747 28.006 28.738 0.025 0.000 0.911 736 Q HN 0.972 nan 8.270 nan 0.000 0.438 737 D N -0.413 120.041 120.400 0.089 0.000 2.104 737 D HA -0.195 4.446 4.640 0.001 0.000 0.194 737 D C 1.159 177.572 176.300 0.189 0.000 0.994 737 D CA 1.706 55.807 54.000 0.167 0.000 0.830 737 D CB -0.097 40.792 40.800 0.149 0.000 0.959 737 D HN 0.285 nan 8.370 nan 0.000 0.452 738 D N -0.168 120.322 120.400 0.150 0.000 2.144 738 D HA -0.135 4.506 4.640 0.001 0.000 0.199 738 D C 2.303 178.716 176.300 0.187 0.000 0.984 738 D CA 0.764 54.887 54.000 0.205 0.000 0.834 738 D CB -0.153 40.756 40.800 0.182 0.000 0.955 738 D HN 0.426 nan 8.370 nan 0.000 0.465 739 I N 1.446 122.080 120.570 0.106 0.000 2.179 739 I HA -0.253 3.917 4.170 0.001 0.000 0.242 739 I C 2.066 178.210 176.117 0.045 0.000 1.088 739 I CA 0.775 62.129 61.300 0.090 0.000 1.357 739 I CB -0.273 37.754 38.000 0.045 0.000 1.051 739 I HN -0.093 nan 8.210 nan 0.000 0.409 740 N N 1.294 120.015 118.700 0.035 0.000 2.104 740 N HA -0.146 4.594 4.740 0.001 0.000 0.190 740 N C 1.923 177.194 175.510 -0.399 0.000 1.024 740 N CA 1.735 54.774 53.050 -0.019 0.000 0.853 740 N CB -0.952 37.646 38.487 0.186 0.000 1.008 740 N HN 0.456 nan 8.380 nan 0.000 0.424 741 G N 1.171 109.565 108.800 -0.677 0.000 2.433 741 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 741 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 741 G C 1.605 176.189 174.900 -0.525 0.000 1.186 741 G CA 0.527 44.849 45.100 -1.298 0.000 0.779 741 G HN 0.287 nan 8.290 nan 0.000 0.543 742 I N 0.420 120.910 120.570 -0.134 0.000 2.394 742 I HA -0.067 4.104 4.170 0.001 0.000 0.251 742 I C 2.746 178.910 176.117 0.079 0.000 1.136 742 I CA 1.190 62.521 61.300 0.053 0.000 1.425 742 I CB -0.067 38.097 38.000 0.273 0.000 1.079 742 I HN 0.228 nan 8.210 nan 0.000 0.425 743 Q N -0.655 119.153 119.800 0.013 0.000 2.311 743 Q HA -0.108 4.233 4.340 0.001 0.000 0.203 743 Q C 2.295 178.269 176.000 -0.044 0.000 0.954 743 Q CA 1.309 57.131 55.803 0.032 0.000 0.885 743 Q CB -0.132 28.629 28.738 0.039 0.000 0.963 743 Q HN 0.661 nan 8.270 nan 0.000 0.471 744 S N -0.013 115.588 115.700 -0.165 0.000 2.419 744 S HA -0.108 4.363 4.470 0.001 0.000 0.233 744 S C 1.702 176.201 174.600 -0.169 0.000 1.016 744 S CA 0.731 58.829 58.200 -0.169 0.000 0.974 744 S CB 0.031 63.026 63.200 -0.342 0.000 0.786 744 S HN 0.151 nan 8.310 nan 0.000 0.492 745 L N -0.560 120.517 121.223 -0.243 0.000 2.189 745 L HA 0.392 4.733 4.340 0.001 0.000 0.199 745 L C 1.646 178.199 176.870 -0.529 0.000 1.074 745 L CA 1.365 55.929 54.840 -0.460 0.000 0.783 745 L CB -0.900 40.746 42.059 -0.688 0.000 0.955 745 L HN 0.373 nan 8.230 nan 0.000 0.460 746 Y N -1.131 119.168 120.300 -0.001 0.000 2.426 746 Y HA 0.563 5.113 4.550 0.001 0.000 0.249 746 Y C 1.351 177.264 175.900 0.021 0.000 1.103 746 Y CA 0.066 58.178 58.100 0.020 0.000 1.256 746 Y CB 0.139 38.621 38.460 0.037 0.000 1.208 746 Y HN 0.144 nan 8.280 nan 0.000 0.519 747 G N 1.369 110.247 108.800 0.131 0.000 2.760 747 G HA2 -0.177 3.783 3.960 0.001 0.000 0.246 747 G HA3 -0.177 3.783 3.960 0.001 0.000 0.246 747 G C -2.991 171.972 174.900 0.105 0.000 1.359 747 G CA -0.930 44.225 45.100 0.090 0.000 0.861 747 G HN -0.007 nan 8.290 nan 0.000 0.541 748 P HA 0.438 nan 4.420 nan 0.000 0.278 748 P C -2.725 174.616 177.300 0.068 0.000 1.266 748 P CA -1.530 61.614 63.100 0.072 0.000 0.807 748 P CB 0.434 32.166 31.700 0.053 0.000 1.094 749 P HA 0.133 nan 4.420 nan 0.000 0.271 749 P C -1.784 175.541 177.300 0.042 0.000 1.216 749 P CA -1.349 61.782 63.100 0.051 0.000 0.771 749 P CB -0.638 31.092 31.700 0.050 0.000 0.864 750 P HA -0.072 nan 4.420 nan 0.000 0.236 750 P C 0.308 177.624 177.300 0.026 0.000 1.177 750 P CA 1.069 64.187 63.100 0.031 0.000 0.773 750 P CB 0.063 31.780 31.700 0.028 0.000 0.878 751 D N -0.536 119.880 120.400 0.027 0.000 2.325 751 D HA 0.034 4.674 4.640 0.001 0.000 0.225 751 D C 0.192 176.506 176.300 0.023 0.000 1.096 751 D CA -0.095 53.918 54.000 0.023 0.000 0.844 751 D CB -0.217 40.596 40.800 0.022 0.000 0.925 751 D HN 0.140 nan 8.370 nan 0.000 0.513 752 S N -0.488 115.227 115.700 0.025 0.000 2.546 752 S HA 0.707 5.178 4.470 0.001 0.000 0.274 752 S C -3.127 171.487 174.600 0.024 0.000 1.121 752 S CA -1.202 57.013 58.200 0.024 0.000 0.887 752 S CB 2.302 65.517 63.200 0.026 0.000 1.094 752 S HN -0.183 nan 8.310 nan 0.000 0.474 753 P HA 0.497 nan 4.420 nan 0.000 0.281 753 P C -0.897 176.415 177.300 0.020 0.000 1.249 753 P CA -0.368 62.743 63.100 0.019 0.000 0.810 753 P CB 0.464 32.174 31.700 0.016 0.000 1.008 754 E N 0.663 120.875 120.200 0.020 0.000 2.216 754 E HA 0.225 4.575 4.350 0.001 0.000 0.279 754 E C 0.361 176.972 176.600 0.018 0.000 0.997 754 E CA -0.190 56.223 56.400 0.021 0.000 0.817 754 E CB 1.138 30.852 29.700 0.023 0.000 1.096 754 E HN 0.494 nan 8.360 nan 0.000 0.393 755 T N 0.000 114.564 114.554 0.017 0.000 3.816 755 T HA 0.000 4.351 4.350 0.001 0.000 0.228 755 T CA 0.000 62.108 62.100 0.014 0.000 1.349 755 T CB 0.000 68.876 68.868 0.013 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658