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 1p4u_1_A DATA FIRST_RESID 579 DATA SEQUENCE LSLASIHVPL ESIKPSSALP VTAYDKNGFR ILFHFAKECP PGRPDVLVVV DATA SEQUENCE VSMLNMAPLP VKSIVLQAAA PKSMKVKLQP PSGTELSPFS PIQPPAAITQ DATA SEQUENCE VMLLANPLKE KVRLRYKLTF ALGEQLSTEV GEVDQFPPVE QWGNL 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 579 L HA 0.000 nan 4.340 nan 0.000 0.249 579 L C 0.000 176.877 176.870 0.011 0.000 1.165 579 L CA 0.000 54.846 54.840 0.010 0.000 0.813 579 L CB 0.000 42.065 42.059 0.010 0.000 0.961 580 S N 3.579 119.287 115.700 0.014 0.000 2.638 580 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 580 S C -0.617 173.992 174.600 0.015 0.000 1.157 580 S CA -0.412 57.796 58.200 0.014 0.000 0.826 580 S CB 1.526 64.734 63.200 0.013 0.000 1.139 580 S HN 0.741 nan 8.310 nan 0.000 0.474 581 L N 1.592 122.824 121.223 0.014 0.000 3.360 581 L HA 0.382 4.722 4.340 -0.000 0.000 0.303 581 L C 1.963 178.843 176.870 0.017 0.000 1.218 581 L CA 0.347 55.194 54.840 0.013 0.000 1.059 581 L CB 0.079 42.141 42.059 0.004 0.000 1.468 581 L HN 0.769 nan 8.230 nan 0.000 0.614 582 A N 0.697 123.529 122.820 0.019 0.000 1.917 582 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 582 A C 2.212 179.815 177.584 0.032 0.000 1.182 582 A CA 2.424 54.476 52.037 0.024 0.000 0.633 582 A CB -0.502 18.509 19.000 0.019 0.000 0.819 582 A HN 0.474 nan 8.150 nan 0.000 0.448 583 S N -1.269 114.449 115.700 0.029 0.000 2.671 583 S HA 0.392 4.862 4.470 -0.000 0.000 0.220 583 S C 0.266 174.894 174.600 0.045 0.000 0.951 583 S CA -0.343 57.877 58.200 0.034 0.000 0.932 583 S CB -0.492 62.723 63.200 0.025 0.000 0.777 583 S HN 0.365 nan 8.310 nan 0.000 0.508 584 I N 2.714 123.312 120.570 0.047 0.000 2.339 584 I HA 0.371 4.540 4.170 -0.000 0.000 0.290 584 I C -0.292 175.869 176.117 0.073 0.000 0.994 584 I CA -0.560 60.769 61.300 0.049 0.000 1.191 584 I CB 1.110 39.121 38.000 0.018 0.000 1.343 584 I HN 0.299 nan 8.210 nan 0.000 0.458 585 H N 6.696 125.764 119.070 -0.004 0.000 3.013 585 H HA 0.382 4.938 4.556 -0.000 0.000 0.326 585 H C -1.745 173.578 175.328 -0.008 0.000 0.973 585 H CA -0.421 55.623 56.048 -0.007 0.000 1.369 585 H CB 2.001 31.760 29.762 -0.005 0.000 1.598 585 H HN 0.256 nan 8.280 nan 0.000 0.518 586 V N 8.274 128.094 119.914 -0.158 0.000 2.318 586 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 586 V C -2.065 174.000 176.094 -0.048 0.000 1.030 586 V CA -1.614 60.655 62.300 -0.052 0.000 0.844 586 V CB 0.822 32.599 31.823 -0.077 0.000 1.015 586 V HN 0.668 nan 8.190 nan 0.000 0.460 587 P HA 0.012 nan 4.420 nan 0.000 0.265 587 P C 0.800 178.117 177.300 0.028 0.000 1.193 587 P CA -0.068 63.101 63.100 0.114 0.000 0.765 587 P CB 0.777 32.538 31.700 0.103 0.000 0.823 588 L N 4.843 126.077 121.223 0.019 0.000 1.990 588 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 588 L C 1.867 178.732 176.870 -0.010 0.000 1.072 588 L CA 1.994 56.826 54.840 -0.013 0.000 0.755 588 L CB -0.989 41.062 42.059 -0.013 0.000 0.889 588 L HN 0.404 nan 8.230 nan 0.000 0.432 589 E N -0.751 119.451 120.200 0.002 0.000 2.219 589 E HA -0.219 4.130 4.350 -0.000 0.000 0.198 589 E C 2.059 178.659 176.600 0.001 0.000 0.998 589 E CA 1.318 57.717 56.400 -0.001 0.000 0.818 589 E CB -0.268 29.434 29.700 0.005 0.000 0.741 589 E HN 0.755 nan 8.360 nan 0.000 0.477 590 S N 0.391 116.095 115.700 0.006 0.000 2.527 590 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 590 S C 0.950 175.551 174.600 0.001 0.000 0.985 590 S CA -0.162 58.042 58.200 0.007 0.000 0.921 590 S CB -0.210 63.000 63.200 0.016 0.000 0.772 590 S HN 0.062 nan 8.310 nan 0.000 0.529 591 I N 2.850 123.415 120.570 -0.008 0.000 2.436 591 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 591 I C 0.215 176.327 176.117 -0.009 0.000 1.083 591 I CA -0.232 61.061 61.300 -0.013 0.000 1.372 591 I CB 0.597 38.581 38.000 -0.027 0.000 1.408 591 I HN 0.082 nan 8.210 nan 0.000 0.516 592 K N 7.541 127.942 120.400 0.001 0.000 2.144 592 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 592 K C -2.401 174.207 176.600 0.014 0.000 1.005 592 K CA -1.601 54.690 56.287 0.007 0.000 0.932 592 K CB 0.535 33.042 32.500 0.013 0.000 1.021 592 K HN 0.235 nan 8.250 nan 0.000 0.462 593 P HA 0.011 nan 4.420 nan 0.000 0.275 593 P C -0.528 176.800 177.300 0.047 0.000 1.228 593 P CA -0.345 62.774 63.100 0.032 0.000 0.786 593 P CB 1.072 32.787 31.700 0.026 0.000 0.927 594 S N 0.287 116.029 115.700 0.069 0.000 2.719 594 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 594 S C 0.948 175.593 174.600 0.076 0.000 1.137 594 S CA 0.053 58.300 58.200 0.079 0.000 1.012 594 S CB 0.379 63.647 63.200 0.114 0.000 1.134 594 S HN 0.403 nan 8.310 nan 0.000 0.544 595 S N -0.773 114.972 115.700 0.074 0.000 2.557 595 S HA 0.497 4.967 4.470 -0.000 0.000 0.223 595 S C 0.601 175.246 174.600 0.074 0.000 0.969 595 S CA -0.206 58.032 58.200 0.064 0.000 0.927 595 S CB -0.656 62.575 63.200 0.051 0.000 0.806 595 S HN 1.070 nan 8.310 nan 0.000 0.489 596 A N 1.603 124.485 122.820 0.104 0.000 2.322 596 A HA 0.662 4.982 4.320 -0.000 0.000 0.269 596 A C -0.164 177.490 177.584 0.116 0.000 1.094 596 A CA -0.521 51.591 52.037 0.125 0.000 0.807 596 A CB 0.107 19.224 19.000 0.195 0.000 1.047 596 A HN 0.364 nan 8.150 nan 0.000 0.487 597 L N 1.924 123.203 121.223 0.094 0.000 2.371 597 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 597 L C -1.903 174.973 176.870 0.010 0.000 1.124 597 L CA -1.281 53.585 54.840 0.043 0.000 0.816 597 L CB 0.154 42.226 42.059 0.022 0.000 1.129 597 L HN 0.455 nan 8.230 nan 0.000 0.448 598 P HA 0.213 nan 4.420 nan 0.000 0.271 598 P C -1.109 176.046 177.300 -0.241 0.000 1.218 598 P CA -0.377 62.511 63.100 -0.354 0.000 0.780 598 P CB 0.738 32.057 31.700 -0.634 0.000 0.901 599 V N -0.483 119.265 119.914 -0.276 0.000 2.630 599 V HA 0.560 4.680 4.120 -0.000 0.000 0.305 599 V C -0.178 175.720 176.094 -0.327 0.000 1.046 599 V CA -0.454 61.722 62.300 -0.207 0.000 0.934 599 V CB 1.546 33.304 31.823 -0.108 0.000 1.003 599 V HN 0.406 nan 8.190 nan 0.000 0.451 600 T N 3.976 118.367 114.554 -0.273 0.000 2.749 600 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 600 T C 1.014 175.487 174.700 -0.379 0.000 0.936 600 T CA 0.462 62.384 62.100 -0.297 0.000 1.060 600 T CB 1.338 70.087 68.868 -0.199 0.000 0.904 600 T HN 1.155 nan 8.240 nan 0.000 0.500 601 A N 3.711 126.207 122.820 -0.541 0.000 1.973 601 A HA 0.335 4.655 4.320 -0.000 0.000 0.210 601 A C 0.208 177.640 177.584 -0.253 0.000 1.200 601 A CA 0.435 52.106 52.037 -0.610 0.000 0.707 601 A CB 0.155 18.418 19.000 -1.228 0.000 0.862 601 A HN 0.778 nan 8.150 nan 0.000 0.461 602 Y N -0.851 119.207 120.300 -0.403 0.000 2.482 602 Y HA 0.533 5.082 4.550 -0.000 0.000 0.334 602 Y C -2.480 173.270 175.900 -0.250 0.000 1.091 602 Y CA -1.366 56.570 58.100 -0.274 0.000 1.027 602 Y CB 1.671 39.897 38.460 -0.391 0.000 1.306 602 Y HN 0.068 nan 8.280 nan 0.000 0.446 603 D N 5.271 125.228 120.400 -0.739 0.000 2.470 603 D HA 0.326 4.966 4.640 -0.000 0.000 0.233 603 D C -1.840 174.078 176.300 -0.636 0.000 1.372 603 D CA -0.323 53.344 54.000 -0.555 0.000 0.994 603 D CB 1.051 41.684 40.800 -0.277 0.000 1.377 603 D HN 0.633 nan 8.370 nan 0.000 0.586 604 K N 2.824 122.865 120.400 -0.599 0.000 2.561 604 K HA 0.311 4.631 4.320 -0.000 0.000 0.254 604 K C -0.612 175.957 176.600 -0.051 0.000 0.942 604 K CA -0.544 55.549 56.287 -0.324 0.000 0.818 604 K CB 0.842 33.105 32.500 -0.395 0.000 1.306 604 K HN 0.285 nan 8.250 nan 0.000 0.435 605 N N 2.110 120.809 118.700 -0.002 0.000 2.721 605 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 605 N C 0.450 176.000 175.510 0.066 0.000 1.072 605 N CA 1.701 54.786 53.050 0.058 0.000 0.710 605 N CB -1.230 37.334 38.487 0.128 0.000 0.993 605 N HN 1.104 nan 8.380 nan 0.000 0.547 606 G N -1.178 107.638 108.800 0.027 0.000 2.179 606 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 606 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 606 G C -0.298 174.657 174.900 0.091 0.000 0.977 606 G CA 0.385 45.498 45.100 0.021 0.000 0.641 606 G HN 0.493 nan 8.290 nan 0.000 0.533 607 F N 2.407 122.316 119.950 -0.068 0.000 2.347 607 F HA 0.761 5.288 4.527 -0.000 0.000 0.366 607 F C 0.126 175.924 175.800 -0.004 0.000 1.107 607 F CA -2.301 55.671 58.000 -0.047 0.000 1.058 607 F CB 0.816 39.773 39.000 -0.071 0.000 1.236 607 F HN 0.186 nan 8.300 nan 0.000 0.456 608 R N 6.667 127.362 120.500 0.325 0.000 2.562 608 R HA 0.691 5.031 4.340 -0.000 0.000 0.298 608 R C -1.514 174.834 176.300 0.080 0.000 0.961 608 R CA -0.613 55.532 56.100 0.075 0.000 0.881 608 R CB 1.449 31.741 30.300 -0.013 0.000 1.159 608 R HN 0.685 nan 8.270 nan 0.000 0.450 609 I N 6.178 126.716 120.570 -0.053 0.000 2.389 609 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 609 I C -0.564 175.440 176.117 -0.187 0.000 0.999 609 I CA -0.694 60.550 61.300 -0.093 0.000 1.129 609 I CB 1.628 39.494 38.000 -0.223 0.000 1.288 609 I HN 0.432 nan 8.210 nan 0.000 0.444 610 L N 5.259 126.417 121.223 -0.109 0.000 2.322 610 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 610 L C -1.054 175.763 176.870 -0.089 0.000 1.012 610 L CA -0.836 53.865 54.840 -0.230 0.000 0.815 610 L CB 1.819 43.722 42.059 -0.259 0.000 1.295 610 L HN 0.318 nan 8.230 nan 0.000 0.438 611 F N 0.632 120.300 119.950 -0.469 0.000 2.411 611 F HA 0.390 4.917 4.527 -0.000 0.000 0.352 611 F C 0.285 175.541 175.800 -0.906 0.000 1.123 611 F CA -0.861 56.790 58.000 -0.582 0.000 1.044 611 F CB 0.795 39.394 39.000 -0.669 0.000 1.135 611 F HN 0.280 nan 8.300 nan 0.000 0.461 612 H N 4.743 123.571 119.070 -0.403 0.000 2.541 612 H HA 0.254 4.810 4.556 -0.000 0.000 0.316 612 H C -0.786 174.284 175.328 -0.430 0.000 1.043 612 H CA -0.438 55.385 56.048 -0.375 0.000 1.232 612 H CB 1.015 30.677 29.762 -0.168 0.000 1.406 612 H HN 0.368 nan 8.280 nan 0.000 0.469 613 F N 1.729 121.705 119.950 0.043 0.000 2.445 613 F HA 0.295 4.822 4.527 -0.000 0.000 0.359 613 F C 1.171 176.959 175.800 -0.020 0.000 1.101 613 F CA -0.756 57.229 58.000 -0.025 0.000 1.177 613 F CB 0.709 39.685 39.000 -0.039 0.000 1.110 613 F HN 0.522 nan 8.300 nan 0.000 0.522 614 A N 4.156 127.038 122.820 0.104 0.000 2.425 614 A HA 0.127 4.447 4.320 -0.000 0.000 0.242 614 A C 1.597 179.213 177.584 0.054 0.000 1.077 614 A CA -0.442 51.624 52.037 0.047 0.000 0.781 614 A CB 0.458 19.457 19.000 -0.001 0.000 1.020 614 A HN 0.970 nan 8.150 nan 0.000 0.494 615 K N 0.330 120.757 120.400 0.045 0.000 2.062 615 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 615 K C 0.283 176.908 176.600 0.042 0.000 1.051 615 K CA 1.421 57.737 56.287 0.049 0.000 0.941 615 K CB -0.014 32.511 32.500 0.041 0.000 0.719 615 K HN 0.844 nan 8.250 nan 0.000 0.440 616 E N -0.382 119.834 120.200 0.028 0.000 2.264 616 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 616 E C -0.953 175.658 176.600 0.018 0.000 0.961 616 E CA -1.152 55.265 56.400 0.029 0.000 0.834 616 E CB 1.915 31.630 29.700 0.025 0.000 1.230 616 E HN 0.089 nan 8.360 nan 0.000 0.412 617 C N 1.291 120.610 119.300 0.032 0.000 2.358 617 C HA 0.472 4.932 4.460 -0.000 0.000 0.354 617 C C -2.130 172.873 174.990 0.023 0.000 1.183 617 C CA -1.373 57.663 59.018 0.031 0.000 2.150 617 C CB 0.354 28.137 27.740 0.071 0.000 2.361 617 C HN 0.587 nan 8.230 nan 0.000 0.535 618 P HA 0.196 nan 4.420 nan 0.000 0.269 618 P C -2.618 174.697 177.300 0.025 0.000 1.215 618 P CA -0.602 62.507 63.100 0.016 0.000 0.780 618 P CB -0.241 31.465 31.700 0.011 0.000 0.898 619 P HA 0.056 nan 4.420 nan 0.000 0.263 619 P C 0.906 178.222 177.300 0.025 0.000 1.195 619 P CA 1.301 64.415 63.100 0.024 0.000 0.762 619 P CB -0.023 31.690 31.700 0.022 0.000 0.799 620 G N 2.859 111.675 108.800 0.026 0.000 2.162 620 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 620 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 620 G C 0.308 175.226 174.900 0.031 0.000 0.976 620 G CA -0.313 44.803 45.100 0.026 0.000 0.655 620 G HN 0.521 nan 8.290 nan 0.000 0.533 621 R N -0.331 120.192 120.500 0.037 0.000 2.651 621 R HA 0.329 4.669 4.340 -0.000 0.000 0.282 621 R C -2.006 174.336 176.300 0.071 0.000 1.565 621 R CA -1.779 54.349 56.100 0.047 0.000 1.661 621 R CB 1.059 31.384 30.300 0.041 0.000 1.189 621 R HN 0.143 nan 8.270 nan 0.000 0.621 622 P HA -0.143 nan 4.420 nan 0.000 0.223 622 P C 0.721 178.115 177.300 0.157 0.000 1.144 622 P CA 1.127 64.287 63.100 0.099 0.000 0.783 622 P CB 0.316 32.053 31.700 0.062 0.000 0.771 623 D N -1.477 119.006 120.400 0.139 0.000 2.347 623 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 623 D C 0.302 176.798 176.300 0.327 0.000 0.985 623 D CA 0.420 54.533 54.000 0.188 0.000 0.879 623 D CB -0.369 40.489 40.800 0.098 0.000 0.919 623 D HN 0.013 nan 8.370 nan 0.000 0.526 624 V N 2.012 122.055 119.914 0.216 0.000 2.364 624 V HA 0.174 4.294 4.120 -0.000 0.000 0.272 624 V C -0.072 175.999 176.094 -0.038 0.000 1.036 624 V CA -0.991 61.374 62.300 0.109 0.000 0.880 624 V CB 1.211 33.055 31.823 0.035 0.000 0.991 624 V HN 0.083 nan 8.190 nan 0.000 0.460 625 L N 7.459 128.471 121.223 -0.352 0.000 2.290 625 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 625 L C -0.125 176.544 176.870 -0.336 0.000 1.078 625 L CA 0.490 54.895 54.840 -0.724 0.000 0.815 625 L CB 1.302 42.440 42.059 -1.535 0.000 1.162 625 L HN 0.428 nan 8.230 nan 0.000 0.435 626 V N 6.385 126.169 119.914 -0.216 0.000 2.383 626 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 626 V C -0.173 175.863 176.094 -0.096 0.000 1.036 626 V CA -0.545 61.676 62.300 -0.131 0.000 0.889 626 V CB 1.492 33.263 31.823 -0.086 0.000 0.985 626 V HN 0.553 nan 8.190 nan 0.000 0.459 627 V N 5.678 125.515 119.914 -0.128 0.000 2.487 627 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 627 V C -0.162 175.835 176.094 -0.163 0.000 1.028 627 V CA -0.683 61.517 62.300 -0.166 0.000 0.860 627 V CB 2.144 33.781 31.823 -0.311 0.000 0.991 627 V HN 0.575 nan 8.190 nan 0.000 0.427 628 V N 5.934 125.784 119.914 -0.107 0.000 2.334 628 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 628 V C 0.116 176.222 176.094 0.020 0.000 1.040 628 V CA -0.387 61.877 62.300 -0.060 0.000 0.866 628 V CB 1.496 33.278 31.823 -0.070 0.000 1.019 628 V HN 0.636 nan 8.190 nan 0.000 0.468 629 V N 5.619 125.535 119.914 0.002 0.000 2.488 629 V HA 0.365 4.485 4.120 -0.000 0.000 0.277 629 V C 0.572 176.739 176.094 0.121 0.000 1.046 629 V CA -0.085 62.285 62.300 0.117 0.000 0.986 629 V CB 1.521 33.397 31.823 0.088 0.000 0.989 629 V HN 0.980 nan 8.190 nan 0.000 0.475 630 S N 6.019 121.835 115.700 0.192 0.000 2.501 630 S HA 0.832 5.302 4.470 -0.000 0.000 0.301 630 S C -0.768 173.908 174.600 0.126 0.000 1.096 630 S CA -0.907 57.370 58.200 0.129 0.000 1.063 630 S CB 1.628 64.919 63.200 0.152 0.000 1.042 630 S HN 0.562 nan 8.310 nan 0.000 0.494 631 M N 3.234 122.907 119.600 0.121 0.000 2.142 631 M HA 0.471 4.951 4.480 -0.000 0.000 0.299 631 M C -1.661 174.723 176.300 0.141 0.000 0.960 631 M CA -0.609 54.817 55.300 0.210 0.000 0.920 631 M CB 1.658 34.421 32.600 0.272 0.000 1.541 631 M HN 0.549 nan 8.290 nan 0.000 0.429 632 L N 3.480 124.800 121.223 0.161 0.000 2.362 632 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 632 L C -0.843 176.040 176.870 0.023 0.000 1.002 632 L CA -0.205 54.670 54.840 0.058 0.000 0.818 632 L CB 1.960 44.047 42.059 0.046 0.000 1.298 632 L HN 0.642 nan 8.230 nan 0.000 0.420 633 N N 3.951 122.610 118.700 -0.069 0.000 2.479 633 N HA 0.351 5.091 4.740 -0.000 0.000 0.261 633 N C -0.232 175.264 175.510 -0.024 0.000 0.979 633 N CA -0.324 52.660 53.050 -0.110 0.000 0.930 633 N CB 0.846 39.197 38.487 -0.227 0.000 1.172 633 N HN 0.460 nan 8.380 nan 0.000 0.499 634 M N 1.318 120.889 119.600 -0.050 0.000 2.356 634 M HA 0.364 4.844 4.480 -0.000 0.000 0.262 634 M C 0.283 176.562 176.300 -0.036 0.000 1.097 634 M CA -0.280 54.940 55.300 -0.133 0.000 0.991 634 M CB -0.633 31.807 32.600 -0.266 0.000 1.450 634 M HN 0.488 nan 8.290 nan 0.000 0.495 635 A N 1.124 123.955 122.820 0.018 0.000 2.279 635 A HA 0.574 4.894 4.320 -0.000 0.000 0.303 635 A C -1.574 176.060 177.584 0.083 0.000 1.108 635 A CA -1.060 51.003 52.037 0.042 0.000 0.830 635 A CB 0.170 19.187 19.000 0.029 0.000 1.106 635 A HN 0.116 nan 8.150 nan 0.000 0.493 636 P HA 0.013 nan 4.420 nan 0.000 0.223 636 P C -0.129 177.196 177.300 0.042 0.000 1.151 636 P CA 0.851 63.993 63.100 0.070 0.000 0.787 636 P CB 0.043 31.778 31.700 0.057 0.000 0.788 637 L N 0.644 121.888 121.223 0.035 0.000 2.360 637 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 637 L C -2.121 174.750 176.870 0.001 0.000 1.057 637 L CA -2.514 52.341 54.840 0.024 0.000 0.803 637 L CB 1.169 43.253 42.059 0.041 0.000 1.207 637 L HN -0.198 nan 8.230 nan 0.000 0.445 638 P HA 0.257 nan 4.420 nan 0.000 0.282 638 P C -1.290 175.989 177.300 -0.036 0.000 1.259 638 P CA -0.361 62.721 63.100 -0.031 0.000 0.826 638 P CB 1.967 33.657 31.700 -0.017 0.000 1.064 639 V N 2.309 122.164 119.914 -0.098 0.000 2.588 639 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 639 V C 0.288 176.347 176.094 -0.058 0.000 1.042 639 V CA -0.495 61.745 62.300 -0.100 0.000 0.877 639 V CB 1.743 33.331 31.823 -0.390 0.000 0.996 639 V HN 0.557 nan 8.190 nan 0.000 0.425 640 K N 1.318 121.748 120.400 0.051 0.000 2.372 640 K HA 0.658 4.977 4.320 -0.000 0.000 0.251 640 K C 0.098 176.767 176.600 0.116 0.000 1.055 640 K CA -0.854 55.465 56.287 0.053 0.000 0.879 640 K CB 1.774 34.299 32.500 0.042 0.000 1.384 640 K HN 0.544 nan 8.250 nan 0.000 0.465 641 S N 0.123 115.875 115.700 0.086 0.000 3.581 641 S HA -0.166 4.304 4.470 -0.000 0.000 0.354 641 S C 0.015 174.705 174.600 0.150 0.000 1.059 641 S CA 0.290 58.549 58.200 0.099 0.000 1.060 641 S CB -1.737 61.517 63.200 0.089 0.000 0.908 641 S HN 0.420 nan 8.310 nan 0.000 0.475 642 I N 1.508 122.165 120.570 0.145 0.000 2.436 642 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 642 I C 0.317 176.520 176.117 0.143 0.000 1.083 642 I CA -0.028 61.388 61.300 0.193 0.000 1.372 642 I CB 0.694 38.781 38.000 0.146 0.000 1.408 642 I HN 0.026 nan 8.210 nan 0.000 0.516 643 V N 7.816 127.822 119.914 0.153 0.000 2.525 643 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 643 V C -0.462 175.689 176.094 0.096 0.000 1.034 643 V CA -0.626 61.735 62.300 0.103 0.000 0.863 643 V CB 2.025 33.898 31.823 0.083 0.000 0.999 643 V HN 0.419 nan 8.190 nan 0.000 0.423 644 L N 5.072 126.339 121.223 0.074 0.000 2.329 644 L HA 0.701 5.041 4.340 -0.000 0.000 0.279 644 L C -0.364 176.551 176.870 0.074 0.000 1.014 644 L CA 0.397 55.275 54.840 0.063 0.000 0.814 644 L CB 1.734 43.814 42.059 0.035 0.000 1.257 644 L HN 0.752 nan 8.230 nan 0.000 0.424 645 Q N 3.222 123.084 119.800 0.104 0.000 2.421 645 Q HA 0.894 5.234 4.340 -0.000 0.000 0.280 645 Q C -1.491 174.597 176.000 0.147 0.000 1.085 645 Q CA -0.982 54.880 55.803 0.099 0.000 0.807 645 Q CB 2.444 31.230 28.738 0.080 0.000 1.405 645 Q HN 0.854 nan 8.270 nan 0.000 0.419 646 A N 0.658 123.550 122.820 0.121 0.000 2.515 646 A HA 0.963 5.283 4.320 -0.000 0.000 0.296 646 A C -1.701 175.943 177.584 0.099 0.000 1.094 646 A CA -0.444 51.684 52.037 0.152 0.000 0.718 646 A CB 1.871 20.965 19.000 0.156 0.000 1.307 646 A HN 0.671 nan 8.150 nan 0.000 0.408 647 A N -0.043 122.838 122.820 0.102 0.000 2.393 647 A HA 0.894 5.214 4.320 -0.000 0.000 0.306 647 A C -0.231 177.391 177.584 0.064 0.000 1.050 647 A CA 0.106 52.181 52.037 0.065 0.000 0.724 647 A CB 1.289 20.320 19.000 0.050 0.000 1.248 647 A HN 2.422 nan 8.150 nan 0.000 0.424 648 A N 2.410 125.253 122.820 0.038 0.000 2.386 648 A HA 0.937 5.257 4.320 -0.000 0.000 0.308 648 A C -2.810 174.783 177.584 0.015 0.000 1.128 648 A CA -1.807 50.244 52.037 0.022 0.000 0.789 648 A CB 0.326 19.328 19.000 0.003 0.000 1.325 648 A HN 0.599 nan 8.150 nan 0.000 0.437 649 P HA 0.056 nan 4.420 nan 0.000 0.266 649 P C 0.498 177.800 177.300 0.003 0.000 1.193 649 P CA -0.188 62.914 63.100 0.005 0.000 0.770 649 P CB 0.532 32.230 31.700 -0.003 0.000 0.836 650 K N 0.975 121.377 120.400 0.003 0.000 2.113 650 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 650 K C 1.642 178.243 176.600 0.000 0.000 1.047 650 K CA 2.094 58.383 56.287 0.003 0.000 0.928 650 K CB -0.895 31.606 32.500 0.002 0.000 0.716 650 K HN 0.613 nan 8.250 nan 0.000 0.446 651 S N -0.336 115.362 115.700 -0.003 0.000 2.607 651 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 651 S C 1.090 175.687 174.600 -0.004 0.000 0.969 651 S CA 0.142 58.338 58.200 -0.007 0.000 0.927 651 S CB -0.112 63.080 63.200 -0.013 0.000 0.772 651 S HN 0.108 nan 8.310 nan 0.000 0.533 652 M N 0.310 119.909 119.600 -0.001 0.000 2.819 652 M HA 0.570 5.050 4.480 -0.000 0.000 0.300 652 M C -0.551 175.754 176.300 0.008 0.000 1.237 652 M CA -0.772 54.531 55.300 0.006 0.000 0.813 652 M CB 1.678 34.279 32.600 0.002 0.000 1.755 652 M HN -0.184 nan 8.290 nan 0.000 0.484 653 K N 1.157 121.565 120.400 0.012 0.000 2.468 653 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 653 K C -2.048 174.553 176.600 0.002 0.000 0.932 653 K CA -0.506 55.786 56.287 0.009 0.000 0.794 653 K CB 2.810 35.317 32.500 0.012 0.000 1.241 653 K HN 0.543 nan 8.250 nan 0.000 0.428 654 V N 2.830 122.744 119.914 -0.001 0.000 2.735 654 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 654 V C -1.260 174.828 176.094 -0.010 0.000 1.061 654 V CA -0.608 61.685 62.300 -0.011 0.000 0.913 654 V CB 1.847 33.668 31.823 -0.002 0.000 1.005 654 V HN 0.770 nan 8.190 nan 0.000 0.428 655 K N 5.645 126.029 120.400 -0.026 0.000 2.468 655 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 655 K C -2.141 174.434 176.600 -0.040 0.000 0.932 655 K CA -0.736 55.537 56.287 -0.023 0.000 0.794 655 K CB 2.069 34.556 32.500 -0.022 0.000 1.241 655 K HN 0.715 nan 8.250 nan 0.000 0.428 656 L N 4.179 125.386 121.223 -0.026 0.000 2.325 656 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 656 L C -0.089 176.763 176.870 -0.030 0.000 1.004 656 L CA -0.731 54.089 54.840 -0.033 0.000 0.823 656 L CB 1.959 44.013 42.059 -0.008 0.000 1.236 656 L HN 0.679 nan 8.230 nan 0.000 0.415 657 Q N 3.537 123.300 119.800 -0.063 0.000 2.317 657 Q HA 0.305 4.645 4.340 -0.000 0.000 0.229 657 Q C -2.218 173.780 176.000 -0.003 0.000 0.984 657 Q CA -1.743 54.028 55.803 -0.053 0.000 0.911 657 Q CB 0.546 29.168 28.738 -0.193 0.000 1.217 657 Q HN 0.331 nan 8.270 nan 0.000 0.501 658 P HA 0.023 nan 4.420 nan 0.000 0.267 658 P C -2.452 174.865 177.300 0.027 0.000 1.200 658 P CA -0.685 62.440 63.100 0.041 0.000 0.772 658 P CB -0.041 31.695 31.700 0.059 0.000 0.855 659 P HA 0.077 nan 4.420 nan 0.000 0.276 659 P C 0.674 177.986 177.300 0.019 0.000 1.252 659 P CA -0.247 62.865 63.100 0.020 0.000 0.802 659 P CB 0.404 32.120 31.700 0.028 0.000 1.035 660 S N -0.431 115.277 115.700 0.013 0.000 2.453 660 S HA 0.205 4.675 4.470 -0.000 0.000 0.231 660 S C 0.932 175.537 174.600 0.008 0.000 1.005 660 S CA 0.809 59.014 58.200 0.009 0.000 0.949 660 S CB -0.887 62.313 63.200 0.000 0.000 0.774 660 S HN 0.739 nan 8.310 nan 0.000 0.510 661 G N -0.427 108.380 108.800 0.011 0.000 2.488 661 G HA2 0.437 4.397 3.960 -0.000 0.000 0.301 661 G HA3 0.437 4.397 3.960 -0.000 0.000 0.301 661 G C -0.204 174.705 174.900 0.015 0.000 1.339 661 G CA 0.037 45.142 45.100 0.009 0.000 0.803 661 G HN 0.450 nan 8.290 nan 0.000 0.482 662 T N -2.789 111.773 114.554 0.012 0.000 3.144 662 T HA 0.461 4.810 4.350 -0.000 0.000 0.290 662 T C 0.001 174.706 174.700 0.008 0.000 0.966 662 T CA 0.112 62.226 62.100 0.024 0.000 0.907 662 T CB 0.202 69.091 68.868 0.034 0.000 1.152 662 T HN 0.533 nan 8.240 nan 0.000 0.532 663 E N 1.016 121.205 120.200 -0.019 0.000 2.367 663 E HA 0.680 5.030 4.350 -0.000 0.000 0.273 663 E C -1.593 174.957 176.600 -0.084 0.000 0.903 663 E CA -1.073 55.299 56.400 -0.046 0.000 0.764 663 E CB 2.693 32.378 29.700 -0.025 0.000 1.252 663 E HN 0.159 nan 8.360 nan 0.000 0.446 664 L N 1.714 122.856 121.223 -0.135 0.000 2.404 664 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 664 L C -0.237 176.564 176.870 -0.114 0.000 0.980 664 L CA -0.723 54.024 54.840 -0.155 0.000 0.836 664 L CB 1.959 43.842 42.059 -0.293 0.000 1.238 664 L HN 0.472 nan 8.230 nan 0.000 0.408 665 S N 3.217 118.876 115.700 -0.068 0.000 2.580 665 S HA 0.227 4.697 4.470 -0.000 0.000 0.266 665 S C -2.258 172.322 174.600 -0.034 0.000 1.354 665 S CA -0.694 57.479 58.200 -0.046 0.000 1.008 665 S CB 0.401 63.579 63.200 -0.037 0.000 0.898 665 S HN 0.362 nan 8.310 nan 0.000 0.555 666 P HA 0.167 nan 4.420 nan 0.000 0.272 666 P C -0.457 176.869 177.300 0.044 0.000 1.223 666 P CA -0.439 62.668 63.100 0.012 0.000 0.784 666 P CB 0.286 31.987 31.700 0.002 0.000 0.923 667 F N 2.367 122.291 119.950 -0.043 0.000 2.518 667 F HA 0.315 4.841 4.527 -0.000 0.000 0.359 667 F C -0.081 175.704 175.800 -0.025 0.000 1.118 667 F CA 0.445 58.425 58.000 -0.034 0.000 1.287 667 F CB 0.277 39.259 39.000 -0.029 0.000 1.132 667 F HN 0.280 nan 8.300 nan 0.000 0.587 668 S N 5.447 120.537 115.700 -1.016 0.000 2.736 668 S HA 0.385 4.855 4.470 -0.000 0.000 0.285 668 S C -2.282 171.700 174.600 -1.031 0.000 1.163 668 S CA -1.231 56.481 58.200 -0.813 0.000 1.025 668 S CB 1.777 64.760 63.200 -0.362 0.000 1.030 668 S HN 0.432 nan 8.310 nan 0.000 0.486 669 P HA -0.142 nan 4.420 nan 0.000 0.218 669 P C 1.167 178.331 177.300 -0.228 0.000 1.146 669 P CA 0.853 63.697 63.100 -0.426 0.000 0.820 669 P CB -0.003 31.601 31.700 -0.160 0.000 0.778 670 I N -1.316 119.119 120.570 -0.224 0.000 2.546 670 I HA -0.097 4.073 4.170 -0.000 0.000 0.255 670 I C 1.165 177.216 176.117 -0.110 0.000 1.163 670 I CA 1.347 62.569 61.300 -0.130 0.000 1.457 670 I CB -1.213 36.719 38.000 -0.113 0.000 1.092 670 I HN 0.228 nan 8.210 nan 0.000 0.434 671 Q N 0.171 119.881 119.800 -0.149 0.000 2.423 671 Q HA 0.516 4.856 4.340 -0.000 0.000 0.278 671 Q C -2.675 173.296 176.000 -0.049 0.000 1.097 671 Q CA -2.210 53.541 55.803 -0.087 0.000 0.809 671 Q CB 0.899 29.588 28.738 -0.082 0.000 1.391 671 Q HN -0.123 nan 8.270 nan 0.000 0.428 672 P HA 0.104 nan 4.420 nan 0.000 0.265 672 P C -2.331 175.015 177.300 0.077 0.000 1.193 672 P CA -0.601 62.532 63.100 0.055 0.000 0.765 672 P CB -0.318 31.400 31.700 0.030 0.000 0.823 673 P HA 0.010 nan 4.420 nan 0.000 0.266 673 P C -0.571 176.773 177.300 0.074 0.000 1.186 673 P CA 0.419 63.626 63.100 0.179 0.000 0.767 673 P CB 0.294 32.089 31.700 0.158 0.000 0.820 674 A N 2.274 125.126 122.820 0.053 0.000 2.362 674 A HA 0.584 4.904 4.320 -0.000 0.000 0.276 674 A C 0.088 177.667 177.584 -0.008 0.000 1.153 674 A CA 0.113 52.153 52.037 0.005 0.000 0.813 674 A CB -0.151 18.838 19.000 -0.018 0.000 1.081 674 A HN 0.573 nan 8.150 nan 0.000 0.507 675 A N 2.742 125.556 122.820 -0.009 0.000 2.413 675 A HA 0.810 5.130 4.320 -0.000 0.000 0.307 675 A C -0.655 176.923 177.584 -0.010 0.000 1.087 675 A CA -0.496 51.537 52.037 -0.007 0.000 0.750 675 A CB 0.968 19.967 19.000 -0.002 0.000 1.296 675 A HN 0.754 nan 8.150 nan 0.000 0.423 676 I N 1.223 121.795 120.570 0.004 0.000 2.509 676 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 676 I C 0.080 176.206 176.117 0.015 0.000 1.020 676 I CA -0.421 60.884 61.300 0.008 0.000 1.088 676 I CB 2.677 40.690 38.000 0.021 0.000 1.267 676 I HN 0.792 nan 8.210 nan 0.000 0.430 677 T N 2.318 116.872 114.554 0.001 0.000 2.863 677 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 677 T C -0.832 173.864 174.700 -0.006 0.000 1.009 677 T CA -0.771 61.322 62.100 -0.010 0.000 0.989 677 T CB 2.086 70.931 68.868 -0.038 0.000 1.004 677 T HN 0.637 nan 8.240 nan 0.000 0.455 678 Q N 2.130 121.924 119.800 -0.010 0.000 2.263 678 Q HA 0.532 4.872 4.340 -0.000 0.000 0.266 678 Q C -1.659 174.307 176.000 -0.056 0.000 1.002 678 Q CA -0.791 54.999 55.803 -0.022 0.000 0.790 678 Q CB 2.191 30.928 28.738 -0.002 0.000 1.272 678 Q HN 0.721 nan 8.270 nan 0.000 0.435 679 V N 5.126 124.991 119.914 -0.082 0.000 2.455 679 V HA 0.280 4.400 4.120 -0.000 0.000 0.273 679 V C 0.122 176.138 176.094 -0.130 0.000 1.045 679 V CA 0.145 62.373 62.300 -0.120 0.000 0.976 679 V CB 1.018 32.743 31.823 -0.162 0.000 0.993 679 V HN 0.837 nan 8.190 nan 0.000 0.475 680 M N 6.635 126.145 119.600 -0.150 0.000 2.311 680 M HA 0.609 5.089 4.480 -0.000 0.000 0.325 680 M C -1.577 174.631 176.300 -0.153 0.000 1.061 680 M CA -0.531 54.676 55.300 -0.154 0.000 0.957 680 M CB 1.506 33.976 32.600 -0.218 0.000 1.646 680 M HN 0.488 nan 8.290 nan 0.000 0.434 681 L N 5.238 126.389 121.223 -0.121 0.000 2.329 681 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 681 L C -1.294 175.521 176.870 -0.092 0.000 1.014 681 L CA -0.977 53.798 54.840 -0.108 0.000 0.814 681 L CB 1.918 43.927 42.059 -0.082 0.000 1.257 681 L HN 0.609 nan 8.230 nan 0.000 0.424 682 L N 3.195 124.353 121.223 -0.107 0.000 2.406 682 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 682 L C -0.375 176.504 176.870 0.014 0.000 0.982 682 L CA -0.284 54.512 54.840 -0.072 0.000 0.843 682 L CB 1.528 43.504 42.059 -0.138 0.000 1.225 682 L HN 0.650 nan 8.230 nan 0.000 0.412 683 A N 3.697 126.547 122.820 0.050 0.000 2.276 683 A HA 0.603 4.923 4.320 -0.000 0.000 0.300 683 A C -0.136 177.521 177.584 0.122 0.000 1.235 683 A CA -0.324 51.772 52.037 0.100 0.000 0.867 683 A CB 0.016 19.048 19.000 0.053 0.000 1.137 683 A HN 0.705 nan 8.150 nan 0.000 0.527 684 N N 3.542 122.356 118.700 0.189 0.000 2.723 684 N HA 0.321 5.061 4.740 -0.000 0.000 0.290 684 N C -2.330 173.168 175.510 -0.019 0.000 1.882 684 N CA -1.906 51.188 53.050 0.073 0.000 0.851 684 N CB 0.937 39.463 38.487 0.065 0.000 1.234 684 N HN 0.186 nan 8.380 nan 0.000 0.491 685 P HA -0.115 nan 4.420 nan 0.000 0.216 685 P C 1.105 178.372 177.300 -0.055 0.000 1.153 685 P CA 1.111 64.199 63.100 -0.020 0.000 0.858 685 P CB 0.348 32.046 31.700 -0.004 0.000 0.789 686 L N -1.481 119.706 121.223 -0.059 0.000 2.610 686 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 686 L C 0.520 177.326 176.870 -0.107 0.000 1.149 686 L CA 0.491 55.290 54.840 -0.069 0.000 0.872 686 L CB -0.776 41.252 42.059 -0.050 0.000 0.992 686 L HN 0.034 nan 8.230 nan 0.000 0.447 687 K N 0.403 120.706 120.400 -0.162 0.000 3.117 687 K HA -0.178 4.141 4.320 -0.000 0.000 0.269 687 K C -0.113 176.365 176.600 -0.203 0.000 1.098 687 K CA 0.510 56.649 56.287 -0.247 0.000 0.785 687 K CB -1.462 30.907 32.500 -0.219 0.000 1.242 687 K HN 0.497 nan 8.250 nan 0.000 0.491 688 E N 1.123 121.231 120.200 -0.154 0.000 2.322 688 E HA 0.196 4.545 4.350 -0.000 0.000 0.257 688 E C 0.120 176.656 176.600 -0.106 0.000 1.155 688 E CA -0.907 55.429 56.400 -0.106 0.000 0.936 688 E CB 0.722 30.382 29.700 -0.067 0.000 1.130 688 E HN 0.100 nan 8.360 nan 0.000 0.465 689 K N 0.960 121.325 120.400 -0.058 0.000 2.401 689 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 689 K C -0.899 175.691 176.600 -0.017 0.000 1.018 689 K CA -0.245 56.029 56.287 -0.022 0.000 0.981 689 K CB 0.514 33.020 32.500 0.010 0.000 0.933 689 K HN 0.176 nan 8.250 nan 0.000 0.477 690 V N 5.407 125.316 119.914 -0.009 0.000 2.509 690 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 690 V C 0.214 176.291 176.094 -0.027 0.000 1.047 690 V CA -0.375 61.844 62.300 -0.136 0.000 0.952 690 V CB 1.159 32.702 31.823 -0.467 0.000 0.988 690 V HN 0.808 nan 8.190 nan 0.000 0.469 691 R N 3.310 123.789 120.500 -0.035 0.000 2.604 691 R HA 0.672 5.012 4.340 -0.000 0.000 0.281 691 R C -1.957 174.417 176.300 0.124 0.000 1.020 691 R CA -0.883 55.306 56.100 0.147 0.000 0.899 691 R CB 2.278 32.646 30.300 0.113 0.000 1.205 691 R HN 0.498 nan 8.270 nan 0.000 0.450 692 L N 2.687 124.094 121.223 0.307 0.000 2.409 692 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 692 L C -0.809 176.249 176.870 0.313 0.000 0.980 692 L CA -0.346 54.674 54.840 0.300 0.000 0.826 692 L CB 1.787 44.135 42.059 0.482 0.000 1.268 692 L HN 0.506 nan 8.230 nan 0.000 0.407 693 R N 3.309 123.932 120.500 0.204 0.000 2.536 693 R HA 0.712 5.052 4.340 -0.000 0.000 0.279 693 R C -1.516 174.910 176.300 0.210 0.000 1.001 693 R CA -0.550 55.627 56.100 0.128 0.000 1.027 693 R CB 1.692 32.016 30.300 0.041 0.000 1.096 693 R HN 0.642 nan 8.270 nan 0.000 0.502 694 Y N -1.698 118.658 120.300 0.093 0.000 2.609 694 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 694 Y C -1.520 174.401 175.900 0.034 0.000 1.129 694 Y CA -1.388 56.758 58.100 0.077 0.000 1.040 694 Y CB 1.486 40.009 38.460 0.106 0.000 1.310 694 Y HN 0.374 nan 8.280 nan 0.000 0.460 695 K N 3.204 123.753 120.400 0.248 0.000 2.463 695 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 695 K C -2.319 174.401 176.600 0.200 0.000 0.942 695 K CA -0.836 55.534 56.287 0.137 0.000 0.814 695 K CB 1.688 34.224 32.500 0.060 0.000 1.122 695 K HN 0.827 nan 8.250 nan 0.000 0.425 696 L N 3.103 124.430 121.223 0.174 0.000 2.307 696 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 696 L C -1.036 175.894 176.870 0.100 0.000 1.023 696 L CA 0.259 55.145 54.840 0.076 0.000 0.810 696 L CB 2.011 43.970 42.059 -0.167 0.000 1.231 696 L HN 0.642 nan 8.230 nan 0.000 0.423 697 T N 5.619 120.262 114.554 0.148 0.000 2.886 697 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 697 T C -1.239 173.617 174.700 0.260 0.000 1.012 697 T CA -0.124 62.034 62.100 0.098 0.000 0.982 697 T CB 0.847 69.747 68.868 0.052 0.000 1.018 697 T HN 0.514 nan 8.240 nan 0.000 0.451 698 F N 0.500 120.490 119.950 0.068 0.000 2.858 698 F HA 0.846 5.373 4.527 0.000 0.000 0.319 698 F C -1.752 174.091 175.800 0.072 0.000 1.166 698 F CA -1.563 56.491 58.000 0.089 0.000 0.899 698 F CB 0.557 39.661 39.000 0.174 0.000 1.332 698 F HN 0.687 nan 8.300 nan 0.000 0.461 699 A N 1.413 124.405 122.820 0.287 0.000 2.449 699 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 699 A C -1.909 175.814 177.584 0.232 0.000 1.048 699 A CA -0.879 51.242 52.037 0.141 0.000 0.708 699 A CB 1.672 20.714 19.000 0.070 0.000 1.274 699 A HN 0.875 nan 8.150 nan 0.000 0.410 700 L N 3.175 124.494 121.223 0.160 0.000 2.337 700 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 700 L C 1.091 178.008 176.870 0.078 0.000 1.018 700 L CA 0.239 55.164 54.840 0.143 0.000 0.876 700 L CB 0.476 42.631 42.059 0.161 0.000 1.236 700 L HN 1.370 nan 8.230 nan 0.000 0.436 701 G N 2.535 111.372 108.800 0.061 0.000 2.556 701 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.283 701 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.283 701 G C 0.628 175.548 174.900 0.034 0.000 1.177 701 G CA 0.129 45.253 45.100 0.039 0.000 0.978 701 G HN 0.569 nan 8.290 nan 0.000 0.554 702 E N 1.253 121.467 120.200 0.023 0.000 2.447 702 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 702 E C 1.582 178.185 176.600 0.005 0.000 1.028 702 E CA 0.404 56.813 56.400 0.014 0.000 0.876 702 E CB 0.130 29.835 29.700 0.010 0.000 0.885 702 E HN 0.629 nan 8.360 nan 0.000 0.500 703 Q N 1.603 121.409 119.800 0.009 0.000 2.271 703 Q HA 0.085 4.425 4.340 -0.000 0.000 0.273 703 Q C -0.476 175.498 176.000 -0.044 0.000 1.051 703 Q CA 0.030 55.828 55.803 -0.007 0.000 0.901 703 Q CB 0.314 29.057 28.738 0.009 0.000 1.174 703 Q HN 0.097 nan 8.270 nan 0.000 0.385 704 L N 2.729 123.908 121.223 -0.073 0.000 2.375 704 L HA 0.419 4.758 4.340 -0.000 0.000 0.271 704 L C -0.045 176.686 176.870 -0.232 0.000 1.107 704 L CA -0.471 54.286 54.840 -0.138 0.000 0.806 704 L CB 1.593 43.596 42.059 -0.094 0.000 1.146 704 L HN 0.603 nan 8.230 nan 0.000 0.447 705 S N 0.056 115.500 115.700 -0.428 0.000 2.541 705 S HA 0.588 5.057 4.470 -0.000 0.000 0.280 705 S C -0.749 173.596 174.600 -0.425 0.000 1.112 705 S CA -0.561 57.312 58.200 -0.546 0.000 0.925 705 S CB 2.248 64.747 63.200 -1.168 0.000 1.067 705 S HN 0.573 nan 8.310 nan 0.000 0.479 706 T N 3.081 117.510 114.554 -0.208 0.000 2.881 706 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 706 T C -1.323 173.365 174.700 -0.019 0.000 0.990 706 T CA -0.693 61.350 62.100 -0.095 0.000 0.976 706 T CB 1.144 69.976 68.868 -0.060 0.000 0.970 706 T HN 0.397 nan 8.240 nan 0.000 0.438 707 E N 2.436 122.654 120.200 0.029 0.000 2.224 707 E HA 0.589 4.939 4.350 -0.000 0.000 0.265 707 E C -0.889 175.736 176.600 0.040 0.000 0.878 707 E CA -0.600 55.855 56.400 0.091 0.000 0.759 707 E CB 2.693 32.492 29.700 0.166 0.000 1.164 707 E HN 0.303 nan 8.360 nan 0.000 0.414 708 V N 1.006 120.894 119.914 -0.044 0.000 2.815 708 V HA 0.919 5.039 4.120 -0.000 0.000 0.314 708 V C 0.400 176.227 176.094 -0.445 0.000 1.064 708 V CA -0.496 61.651 62.300 -0.256 0.000 0.952 708 V CB 2.125 33.854 31.823 -0.157 0.000 1.020 708 V HN 0.804 nan 8.190 nan 0.000 0.439 709 G N 1.977 110.214 108.800 -0.938 0.000 2.550 709 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 709 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 709 G C -1.888 172.705 174.900 -0.512 0.000 1.402 709 G CA -0.433 44.241 45.100 -0.710 0.000 0.784 709 G HN 0.507 nan 8.290 nan 0.000 0.482 710 E N -0.662 119.469 120.200 -0.114 0.000 2.275 710 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 710 E C -1.271 175.435 176.600 0.177 0.000 0.882 710 E CA -0.601 55.835 56.400 0.061 0.000 0.758 710 E CB 2.983 32.709 29.700 0.043 0.000 1.195 710 E HN 0.261 nan 8.360 nan 0.000 0.419 711 V N 2.733 122.821 119.914 0.290 0.000 2.555 711 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 711 V C -0.165 176.169 176.094 0.401 0.000 1.038 711 V CA -0.564 61.899 62.300 0.271 0.000 0.887 711 V CB 1.826 33.807 31.823 0.264 0.000 0.991 711 V HN 0.757 nan 8.190 nan 0.000 0.434 712 D N 2.242 122.812 120.400 0.283 0.000 2.785 712 D HA 0.118 4.758 4.640 -0.000 0.000 0.324 712 D C -0.096 176.367 176.300 0.272 0.000 1.523 712 D CA -0.352 53.880 54.000 0.386 0.000 0.789 712 D CB 0.544 41.484 40.800 0.233 0.000 1.171 712 D HN 0.368 nan 8.370 nan 0.000 0.447 713 Q N 0.573 120.376 119.800 0.005 0.000 2.560 713 Q HA 0.472 4.811 4.340 -0.000 0.000 0.238 713 Q C -1.784 174.022 176.000 -0.324 0.000 1.079 713 Q CA -0.187 55.571 55.803 -0.076 0.000 0.866 713 Q CB 0.152 28.841 28.738 -0.082 0.000 1.153 713 Q HN 0.102 nan 8.270 nan 0.000 0.530 714 F N 1.687 121.676 119.950 0.064 0.000 2.611 714 F HA 0.672 5.199 4.527 -0.000 0.000 0.324 714 F C -1.798 173.887 175.800 -0.193 0.000 1.061 714 F CA -2.412 55.501 58.000 -0.145 0.000 0.954 714 F CB 1.172 40.187 39.000 0.025 0.000 1.301 714 F HN 0.344 nan 8.300 nan 0.000 0.482 715 P HA 0.250 nan 4.420 nan 0.000 0.274 715 P C -2.691 174.770 177.300 0.268 0.000 1.231 715 P CA -1.245 61.851 63.100 -0.006 0.000 0.790 715 P CB 0.070 31.699 31.700 -0.118 0.000 0.951 716 P HA -0.056 nan 4.420 nan 0.000 0.262 716 P C 0.997 178.214 177.300 -0.139 0.000 1.199 716 P CA 0.278 63.391 63.100 0.021 0.000 0.763 716 P CB 0.238 31.939 31.700 0.000 0.000 0.790 717 V N 3.604 123.208 119.914 -0.515 0.000 2.439 717 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 717 V C 1.789 177.414 176.094 -0.782 0.000 1.074 717 V CA 2.011 63.477 62.300 -1.390 0.000 1.076 717 V CB -1.103 30.060 31.823 -1.100 0.000 0.664 717 V HN 0.580 nan 8.190 nan 0.000 0.461 718 E N -0.126 119.859 120.200 -0.359 0.000 2.204 718 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 718 E C 2.124 178.684 176.600 -0.067 0.000 0.990 718 E CA 0.982 57.274 56.400 -0.179 0.000 0.821 718 E CB -0.234 29.399 29.700 -0.112 0.000 0.750 718 E HN 0.698 nan 8.360 nan 0.000 0.477 719 Q N -0.897 118.904 119.800 0.001 0.000 2.392 719 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 719 Q C -0.423 175.727 176.000 0.250 0.000 0.917 719 Q CA -0.324 55.547 55.803 0.113 0.000 0.939 719 Q CB 0.265 29.073 28.738 0.116 0.000 1.063 719 Q HN 0.229 nan 8.270 nan 0.000 0.516 720 W N 0.964 122.255 121.300 -0.015 0.000 2.343 720 W HA 0.192 4.852 4.660 -0.000 0.000 0.337 720 W C 1.423 177.945 176.519 0.005 0.000 1.320 720 W CA 1.467 58.809 57.345 -0.006 0.000 1.290 720 W CB -0.172 29.280 29.460 -0.012 0.000 1.206 720 W HN 0.387 nan 8.180 nan 0.000 0.565 721 G N 2.049 110.969 108.800 0.201 0.000 2.232 721 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.226 721 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.226 721 G C 0.382 175.336 174.900 0.089 0.000 0.996 721 G CA 0.244 45.418 45.100 0.123 0.000 0.626 721 G HN 0.608 nan 8.290 nan 0.000 0.509 722 N N -0.288 118.470 118.700 0.097 0.000 2.636 722 N HA 0.474 5.214 4.740 -0.000 0.000 0.287 722 N C -0.069 175.488 175.510 0.078 0.000 1.817 722 N CA -0.402 52.691 53.050 0.072 0.000 0.842 722 N CB 0.112 38.636 38.487 0.061 0.000 1.353 722 N HN 0.208 nan 8.380 nan 0.000 0.500 723 L N 0.000 121.272 121.223 0.082 0.000 2.949 723 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 723 L CA 0.000 54.891 54.840 0.084 0.000 0.813 723 L CB 0.000 42.112 42.059 0.088 0.000 0.961 723 L HN 0.000 nan 8.230 nan 0.000 0.502