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 2iun_1_B DATA FIRST_RESID 583 DATA SEQUENCE PEVATYHCGD NLLESYDIFA SLPNTNAAKV AAYCRLAAAG GVVSGTIQVT DATA SEQUENCE SYAGRWPKVG NSVTDGIKFA IVVSPPMDKD PRSNLSQWLG ATVFPAGATT DATA SEQUENCE ALFSPNPYGS LNTITTLPSI ASDWYVPESN LVTYTKIHFK PTGSQQLQLA DATA SEQUENCE SGELVVAAAK SPVQTTKYEL IYLGFTLKQN SSGTNFFDPN ASSDLSFLTP DATA SEQUENCE PIPFTYLGYY Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 583 P C 0.000 177.296 177.300 -0.007 0.000 1.155 583 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 583 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 584 E N -0.537 119.667 120.200 0.006 0.000 2.028 584 E HA 0.072 4.422 4.350 0.001 0.000 0.191 584 E C 0.155 176.768 176.600 0.022 0.000 0.988 584 E CA 1.129 57.536 56.400 0.012 0.000 0.799 584 E CB 0.212 29.923 29.700 0.019 0.000 0.755 584 E HN 0.206 nan 8.360 nan 0.000 0.447 585 V N 0.700 120.644 119.914 0.050 0.000 2.483 585 V HA 0.535 4.655 4.120 0.001 0.000 0.297 585 V C -0.568 175.605 176.094 0.133 0.000 1.027 585 V CA -0.645 61.703 62.300 0.081 0.000 0.855 585 V CB 1.499 33.379 31.823 0.096 0.000 0.995 585 V HN 0.163 nan 8.190 nan 0.000 0.424 586 A N 3.345 126.260 122.820 0.158 0.000 2.374 586 A HA 0.982 5.302 4.320 0.001 0.000 0.317 586 A C -0.045 177.825 177.584 0.477 0.000 1.094 586 A CA -0.393 51.818 52.037 0.289 0.000 0.765 586 A CB 1.943 21.079 19.000 0.226 0.000 1.268 586 A HN 0.940 nan 8.150 nan 0.000 0.438 587 T N -1.432 113.401 114.554 0.464 0.000 2.924 587 T HA 0.695 5.045 4.350 0.001 0.000 0.291 587 T C -1.061 173.661 174.700 0.036 0.000 1.045 587 T CA -0.549 61.727 62.100 0.294 0.000 1.015 587 T CB 1.410 70.400 68.868 0.203 0.000 1.103 587 T HN 1.070 nan 8.240 nan 0.000 0.496 588 Y N 2.022 122.055 120.300 -0.444 0.000 2.470 588 Y HA 0.597 5.148 4.550 0.001 0.000 0.341 588 Y C -1.000 174.660 175.900 -0.399 0.000 1.021 588 Y CA -0.741 56.941 58.100 -0.697 0.000 1.025 588 Y CB 1.610 39.157 38.460 -1.521 0.000 1.266 588 Y HN 1.219 nan 8.280 nan 0.000 0.448 589 H N 3.057 121.679 119.070 -0.746 0.000 2.961 589 H HA 0.814 5.370 4.556 0.001 0.000 0.371 589 H C -1.229 173.623 175.328 -0.793 0.000 1.190 589 H CA -1.147 54.517 56.048 -0.640 0.000 1.138 589 H CB 1.279 30.823 29.762 -0.363 0.000 1.816 589 H HN 0.879 nan 8.280 nan 0.000 0.551 590 C N 0.826 119.777 119.300 -0.582 0.000 3.241 590 C HA 1.023 5.483 4.460 0.001 0.000 0.312 590 C C 0.741 175.616 174.990 -0.191 0.000 1.350 590 C CA 0.043 58.777 59.018 -0.474 0.000 1.415 590 C CB 0.841 28.081 27.740 -0.833 0.000 1.770 590 C HN 1.843 nan 8.230 nan 0.000 0.466 591 G N 1.242 110.216 108.800 0.289 0.000 2.660 591 G HA2 0.251 4.212 3.960 0.001 0.000 0.247 591 G HA3 0.251 4.212 3.960 0.001 0.000 0.247 591 G C -1.408 173.766 174.900 0.456 0.000 1.328 591 G CA 0.247 45.688 45.100 0.569 0.000 0.884 591 G HN 1.443 nan 8.290 nan 0.000 0.531 592 D N 0.279 120.905 120.400 0.377 0.000 2.441 592 D HA 0.443 5.083 4.640 0.001 0.000 0.231 592 D C 1.579 177.932 176.300 0.089 0.000 1.073 592 D CA -0.107 54.007 54.000 0.191 0.000 0.850 592 D CB 0.536 41.383 40.800 0.078 0.000 1.062 592 D HN 0.491 nan 8.370 nan 0.000 0.524 593 N N 4.054 122.650 118.700 -0.173 0.000 2.520 593 N HA -0.126 4.614 4.740 0.001 0.000 0.185 593 N C 1.219 176.563 175.510 -0.277 0.000 1.068 593 N CA 0.744 53.444 53.050 -0.585 0.000 0.911 593 N CB -0.292 37.512 38.487 -1.139 0.000 0.961 593 N HN 0.513 nan 8.380 nan 0.000 0.446 594 L N -0.210 120.921 121.223 -0.152 0.000 2.558 594 L HA 0.266 4.606 4.340 0.001 0.000 0.225 594 L C 0.407 177.234 176.870 -0.072 0.000 1.128 594 L CA -0.073 54.709 54.840 -0.098 0.000 0.868 594 L CB -0.319 41.697 42.059 -0.072 0.000 1.006 594 L HN 0.010 nan 8.230 nan 0.000 0.454 595 L N 0.385 121.565 121.223 -0.072 0.000 3.597 595 L HA -0.297 4.043 4.340 0.001 0.000 0.440 595 L C 0.840 177.592 176.870 -0.197 0.000 1.277 595 L CA 0.314 55.087 54.840 -0.112 0.000 0.852 595 L CB -1.447 40.575 42.059 -0.062 0.000 1.708 595 L HN 0.391 nan 8.230 nan 0.000 0.885 596 E N -1.341 118.755 120.200 -0.173 0.000 2.541 596 E HA 0.135 4.485 4.350 0.001 0.000 0.219 596 E C 0.281 176.808 176.600 -0.121 0.000 0.922 596 E CA 0.133 56.465 56.400 -0.113 0.000 1.095 596 E CB 0.675 30.368 29.700 -0.012 0.000 1.112 596 E HN 0.422 nan 8.360 nan 0.000 0.516 597 S N 1.086 116.679 115.700 -0.177 0.000 2.404 597 S HA 0.238 4.708 4.470 0.001 0.000 0.309 597 S C -0.712 173.772 174.600 -0.194 0.000 1.076 597 S CA -0.471 57.681 58.200 -0.079 0.000 1.095 597 S CB 0.018 63.214 63.200 -0.007 0.000 0.972 597 S HN 0.161 nan 8.310 nan 0.000 0.484 598 Y N 2.473 122.803 120.300 0.051 0.000 2.735 598 Y HA 0.171 4.722 4.550 0.000 0.000 0.354 598 Y C 0.794 176.693 175.900 -0.000 0.000 1.288 598 Y CA -0.952 57.162 58.100 0.022 0.000 1.836 598 Y CB -0.636 37.848 38.460 0.041 0.000 1.920 598 Y HN 0.656 nan 8.280 nan 0.000 0.438 599 D N -1.921 118.509 120.400 0.050 0.000 2.513 599 D HA 0.114 4.754 4.640 0.001 0.000 0.222 599 D C -0.133 176.154 176.300 -0.021 0.000 1.210 599 D CA 0.162 54.184 54.000 0.037 0.000 0.825 599 D CB 0.355 41.181 40.800 0.044 0.000 1.037 599 D HN 0.026 nan 8.370 nan 0.000 0.506 600 I N 1.311 121.827 120.570 -0.089 0.000 2.331 600 I HA 0.311 4.482 4.170 0.001 0.000 0.292 600 I C -0.427 175.645 176.117 -0.076 0.000 0.998 600 I CA -1.228 59.941 61.300 -0.217 0.000 1.267 600 I CB 0.448 38.169 38.000 -0.466 0.000 1.386 600 I HN -0.042 nan 8.210 nan 0.000 0.476 601 F N 6.268 126.123 119.950 -0.159 0.000 2.421 601 F HA 0.567 5.095 4.527 0.001 0.000 0.358 601 F C 0.327 176.135 175.800 0.014 0.000 1.115 601 F CA -0.441 57.522 58.000 -0.061 0.000 1.160 601 F CB 0.681 39.691 39.000 0.018 0.000 1.123 601 F HN 0.552 nan 8.300 nan 0.000 0.508 602 A N 4.712 127.244 122.820 -0.480 0.000 2.304 602 A HA 0.573 4.894 4.320 0.001 0.000 0.323 602 A C -0.257 176.842 177.584 -0.808 0.000 1.195 602 A CA -0.565 51.265 52.037 -0.343 0.000 0.826 602 A CB 0.778 19.664 19.000 -0.189 0.000 1.184 602 A HN 0.667 nan 8.150 nan 0.000 0.496 603 S N 0.771 116.015 115.700 -0.761 0.000 2.565 603 S HA 0.583 5.053 4.470 0.001 0.000 0.274 603 S C -0.358 173.992 174.600 -0.418 0.000 1.309 603 S CA -0.142 57.564 58.200 -0.823 0.000 1.043 603 S CB 0.129 62.605 63.200 -1.207 0.000 0.939 603 S HN 0.501 nan 8.310 nan 0.000 0.504 604 L N 4.144 125.068 121.223 -0.498 0.000 2.279 604 L HA 0.610 4.950 4.340 0.001 0.000 0.262 604 L C -2.271 174.170 176.870 -0.715 0.000 1.019 604 L CA -2.161 52.328 54.840 -0.585 0.000 0.823 604 L CB 0.930 42.659 42.059 -0.550 0.000 1.358 604 L HN 0.369 nan 8.230 nan 0.000 0.432 605 P HA 0.127 nan 4.420 nan 0.000 0.268 605 P C -0.736 176.398 177.300 -0.277 0.000 1.208 605 P CA 0.199 62.981 63.100 -0.530 0.000 0.777 605 P CB 0.181 31.663 31.700 -0.364 0.000 0.875 606 N N 0.347 118.967 118.700 -0.133 0.000 2.746 606 N HA -0.145 4.595 4.740 0.001 0.000 0.250 606 N C -0.488 174.952 175.510 -0.117 0.000 1.055 606 N CA 1.429 54.420 53.050 -0.099 0.000 0.699 606 N CB -2.706 35.716 38.487 -0.109 0.000 0.919 606 N HN 0.612 nan 8.380 nan 0.000 0.548 607 T N -2.386 112.108 114.554 -0.101 0.000 3.996 607 T HA -0.253 4.097 4.350 0.001 0.000 0.348 607 T C 0.241 174.849 174.700 -0.154 0.000 0.757 607 T CA 1.122 63.163 62.100 -0.099 0.000 1.898 607 T CB -1.005 67.828 68.868 -0.057 0.000 1.861 607 T HN 0.534 nan 8.240 nan 0.000 0.821 608 N N 0.505 119.062 118.700 -0.238 0.000 2.483 608 N HA 0.853 5.594 4.740 0.001 0.000 0.285 608 N C -0.169 175.087 175.510 -0.424 0.000 1.210 608 N CA -0.101 52.762 53.050 -0.312 0.000 0.931 608 N CB 2.052 40.319 38.487 -0.367 0.000 1.220 608 N HN 0.573 nan 8.380 nan 0.000 0.542 609 A N -0.503 122.015 122.820 -0.503 0.000 2.587 609 A HA 0.890 5.210 4.320 0.001 0.000 0.293 609 A C -1.528 175.580 177.584 -0.794 0.000 1.087 609 A CA -0.530 51.056 52.037 -0.752 0.000 0.692 609 A CB 1.498 20.049 19.000 -0.749 0.000 1.291 609 A HN 0.722 nan 8.150 nan 0.000 0.407 610 A N 0.919 123.170 122.820 -0.948 0.000 2.587 610 A HA 0.789 5.110 4.320 0.001 0.000 0.293 610 A C -1.258 175.969 177.584 -0.594 0.000 1.087 610 A CA -0.719 50.818 52.037 -0.833 0.000 0.692 610 A CB 1.320 19.457 19.000 -1.437 0.000 1.291 610 A HN 0.578 nan 8.150 nan 0.000 0.407 611 K N 0.726 120.925 120.400 -0.335 0.000 2.138 611 K HA 0.633 4.953 4.320 0.001 0.000 0.263 611 K C -0.397 176.183 176.600 -0.034 0.000 0.965 611 K CA -0.348 55.850 56.287 -0.149 0.000 0.868 611 K CB 1.740 34.213 32.500 -0.045 0.000 1.083 611 K HN 1.062 nan 8.250 nan 0.000 0.443 612 V N -2.108 117.806 119.914 -0.001 0.000 3.130 612 V HA 0.864 4.984 4.120 0.001 0.000 0.310 612 V C -0.773 175.300 176.094 -0.036 0.000 1.158 612 V CA -1.258 61.076 62.300 0.055 0.000 1.029 612 V CB 1.839 33.637 31.823 -0.042 0.000 1.057 612 V HN 0.758 nan 8.190 nan 0.000 0.436 613 A N 1.292 124.000 122.820 -0.186 0.000 2.305 613 A HA 1.036 5.356 4.320 0.001 0.000 0.322 613 A C 0.072 177.611 177.584 -0.075 0.000 1.187 613 A CA -0.029 51.825 52.037 -0.306 0.000 0.825 613 A CB 0.981 19.563 19.000 -0.696 0.000 1.164 613 A HN 2.506 nan 8.150 nan 0.000 0.498 614 A N 0.967 123.821 122.820 0.058 0.000 2.572 614 A HA 0.720 5.040 4.320 0.001 0.000 0.295 614 A C -1.751 176.105 177.584 0.454 0.000 1.072 614 A CA -0.388 51.800 52.037 0.251 0.000 0.691 614 A CB 1.157 20.328 19.000 0.284 0.000 1.291 614 A HN 1.556 nan 8.150 nan 0.000 0.404 615 Y N 0.199 120.674 120.300 0.291 0.000 2.421 615 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 615 Y C -0.846 175.175 175.900 0.201 0.000 0.996 615 Y CA -0.908 57.328 58.100 0.227 0.000 1.046 615 Y CB 1.838 40.365 38.460 0.112 0.000 1.226 615 Y HN 1.087 nan 8.280 nan 0.000 0.445 616 C N 7.872 126.810 119.300 -0.603 0.000 2.441 616 C HA 0.808 5.268 4.460 0.001 0.000 0.318 616 C C -1.149 173.488 174.990 -0.587 0.000 1.222 616 C CA -0.523 58.264 59.018 -0.384 0.000 1.474 616 C CB 0.600 28.202 27.740 -0.230 0.000 2.125 616 C HN 1.030 nan 8.230 nan 0.000 0.479 617 R N 5.309 125.636 120.500 -0.289 0.000 2.575 617 R HA 0.800 5.140 4.340 0.001 0.000 0.293 617 R C -1.742 174.518 176.300 -0.068 0.000 0.983 617 R CA -0.525 55.479 56.100 -0.161 0.000 0.887 617 R CB 1.036 31.313 30.300 -0.039 0.000 1.184 617 R HN 0.826 nan 8.270 nan 0.000 0.445 618 L N 2.900 124.106 121.223 -0.028 0.000 2.362 618 L HA 0.798 5.139 4.340 0.001 0.000 0.271 618 L C -0.623 176.314 176.870 0.112 0.000 1.002 618 L CA -1.100 53.747 54.840 0.012 0.000 0.818 618 L CB 2.212 44.309 42.059 0.063 0.000 1.298 618 L HN 0.729 nan 8.230 nan 0.000 0.420 619 A N 1.986 124.881 122.820 0.125 0.000 2.330 619 A HA 0.884 5.205 4.320 0.001 0.000 0.313 619 A C -0.687 176.982 177.584 0.142 0.000 1.124 619 A CA -0.467 51.677 52.037 0.178 0.000 0.774 619 A CB 1.546 20.595 19.000 0.083 0.000 1.198 619 A HN 0.739 nan 8.150 nan 0.000 0.465 620 A N 1.631 124.549 122.820 0.163 0.000 2.303 620 A HA 0.850 5.170 4.320 0.001 0.000 0.320 620 A C -0.097 177.464 177.584 -0.038 0.000 1.192 620 A CA 0.078 52.086 52.037 -0.049 0.000 0.821 620 A CB 0.937 19.741 19.000 -0.327 0.000 1.188 620 A HN 2.319 nan 8.150 nan 0.000 0.492 621 A N 1.494 124.285 122.820 -0.047 0.000 2.408 621 A HA 0.672 4.993 4.320 0.001 0.000 0.295 621 A C 0.753 178.317 177.584 -0.034 0.000 1.040 621 A CA 0.125 52.146 52.037 -0.027 0.000 0.707 621 A CB 0.548 19.543 19.000 -0.008 0.000 1.235 621 A HN 2.708 nan 8.150 nan 0.000 0.418 622 G N 0.966 109.752 108.800 -0.025 0.000 2.179 622 G HA2 0.140 4.101 3.960 0.001 0.000 0.257 622 G HA3 0.140 4.101 3.960 0.001 0.000 0.257 622 G C 1.692 176.590 174.900 -0.004 0.000 1.010 622 G CA 1.398 46.485 45.100 -0.022 0.000 0.736 622 G HN 2.885 nan 8.290 nan 0.000 0.513 623 G N -3.097 105.712 108.800 0.014 0.000 2.176 623 G HA2 -0.029 3.931 3.960 0.001 0.000 0.253 623 G HA3 -0.029 3.931 3.960 0.001 0.000 0.253 623 G C 0.386 175.300 174.900 0.024 0.000 0.979 623 G CA 0.569 45.724 45.100 0.092 0.000 0.641 623 G HN 1.668 nan 8.290 nan 0.000 0.530 624 V N 1.063 120.952 119.914 -0.043 0.000 2.427 624 V HA 0.660 4.780 4.120 0.001 0.000 0.286 624 V C 0.412 176.399 176.094 -0.179 0.000 1.034 624 V CA -0.735 61.508 62.300 -0.095 0.000 0.893 624 V CB 1.872 33.660 31.823 -0.058 0.000 0.982 624 V HN 0.302 nan 8.190 nan 0.000 0.452 625 V N 3.694 123.402 119.914 -0.344 0.000 2.448 625 V HA 0.548 4.669 4.120 0.001 0.000 0.295 625 V C 0.029 175.907 176.094 -0.360 0.000 1.025 625 V CA -0.217 61.831 62.300 -0.420 0.000 0.859 625 V CB 1.854 33.206 31.823 -0.785 0.000 0.988 625 V HN 0.893 nan 8.190 nan 0.000 0.431 626 S N 2.265 117.839 115.700 -0.211 0.000 2.503 626 S HA 0.956 5.427 4.470 0.001 0.000 0.301 626 S C 0.210 174.652 174.600 -0.263 0.000 1.087 626 S CA -0.226 57.848 58.200 -0.210 0.000 1.042 626 S CB 1.986 65.115 63.200 -0.117 0.000 1.043 626 S HN 1.220 nan 8.310 nan 0.000 0.489 627 G N 0.693 109.206 108.800 -0.478 0.000 2.550 627 G HA2 0.687 4.648 3.960 0.001 0.000 0.293 627 G HA3 0.687 4.648 3.960 0.001 0.000 0.293 627 G C -1.204 173.377 174.900 -0.532 0.000 1.402 627 G CA -0.473 44.329 45.100 -0.496 0.000 0.784 627 G HN 0.827 nan 8.290 nan 0.000 0.482 628 T N -2.370 112.057 114.554 -0.212 0.000 2.903 628 T HA 0.712 5.062 4.350 0.001 0.000 0.299 628 T C -1.287 173.567 174.700 0.258 0.000 1.093 628 T CA -0.655 61.478 62.100 0.055 0.000 1.002 628 T CB 2.081 70.997 68.868 0.079 0.000 1.127 628 T HN 1.153 nan 8.240 nan 0.000 0.488 629 I N 0.943 121.744 120.570 0.384 0.000 2.545 629 I HA 0.626 4.796 4.170 0.001 0.000 0.292 629 I C -0.925 175.374 176.117 0.304 0.000 1.040 629 I CA -0.688 60.836 61.300 0.374 0.000 1.068 629 I CB 2.122 40.392 38.000 0.451 0.000 1.251 629 I HN 0.943 nan 8.210 nan 0.000 0.424 630 Q N 5.796 125.779 119.800 0.305 0.000 2.347 630 Q HA 0.810 5.150 4.340 0.001 0.000 0.271 630 Q C -2.165 173.984 176.000 0.247 0.000 1.064 630 Q CA -0.690 55.264 55.803 0.251 0.000 0.800 630 Q CB 2.227 31.099 28.738 0.224 0.000 1.304 630 Q HN 0.596 nan 8.270 nan 0.000 0.438 631 V N 1.983 122.020 119.914 0.206 0.000 2.841 631 V HA 0.701 4.822 4.120 0.001 0.000 0.310 631 V C -0.678 175.506 176.094 0.151 0.000 1.090 631 V CA -0.617 61.782 62.300 0.164 0.000 0.930 631 V CB 2.217 34.108 31.823 0.113 0.000 1.014 631 V HN 0.855 nan 8.190 nan 0.000 0.425 632 T N 1.756 116.320 114.554 0.017 0.000 2.894 632 T HA 0.777 5.127 4.350 0.001 0.000 0.309 632 T C -1.182 173.350 174.700 -0.279 0.000 1.208 632 T CA -0.133 61.869 62.100 -0.163 0.000 1.016 632 T CB 1.898 70.744 68.868 -0.037 0.000 1.192 632 T HN 0.971 nan 8.240 nan 0.000 0.491 633 S N 1.152 116.421 115.700 -0.718 0.000 2.611 633 S HA 0.753 5.223 4.470 0.001 0.000 0.268 633 S C -2.133 172.246 174.600 -0.369 0.000 1.156 633 S CA -0.704 57.263 58.200 -0.389 0.000 0.817 633 S CB 0.943 63.950 63.200 -0.323 0.000 1.122 633 S HN 0.785 nan 8.310 nan 0.000 0.466 634 Y N -0.314 119.881 120.300 -0.175 0.000 2.605 634 Y HA 0.850 5.401 4.550 0.001 0.000 0.343 634 Y C 0.883 176.727 175.900 -0.094 0.000 1.036 634 Y CA -0.575 57.474 58.100 -0.085 0.000 1.065 634 Y CB 0.685 39.047 38.460 -0.164 0.000 1.288 634 Y HN 0.623 nan 8.280 nan 0.000 0.481 635 A N 1.640 124.320 122.820 -0.232 0.000 1.917 635 A HA -0.087 4.234 4.320 0.001 0.000 0.219 635 A C 2.180 179.622 177.584 -0.237 0.000 1.182 635 A CA 2.378 54.017 52.037 -0.664 0.000 0.633 635 A CB -1.753 16.826 19.000 -0.702 0.000 0.819 635 A HN 1.332 nan 8.150 nan 0.000 0.448 636 G N -0.705 108.063 108.800 -0.054 0.000 2.606 636 G HA2 -0.301 3.659 3.960 0.001 0.000 0.223 636 G HA3 -0.301 3.659 3.960 0.001 0.000 0.223 636 G C 1.505 176.320 174.900 -0.141 0.000 1.106 636 G CA 1.069 46.154 45.100 -0.026 0.000 0.745 636 G HN 0.497 nan 8.290 nan 0.000 0.597 637 R N -1.531 118.803 120.500 -0.276 0.000 2.393 637 R HA 0.168 4.508 4.340 0.001 0.000 0.244 637 R C -0.164 176.075 176.300 -0.102 0.000 0.920 637 R CA -0.354 55.597 56.100 -0.248 0.000 1.076 637 R CB 0.294 30.333 30.300 -0.436 0.000 1.119 637 R HN 0.412 nan 8.270 nan 0.000 0.524 638 W N 2.730 123.891 121.300 -0.232 0.000 2.761 638 W HA 0.365 5.025 4.660 0.001 0.000 0.340 638 W C -2.518 173.919 176.519 -0.137 0.000 1.072 638 W CA -2.147 55.115 57.345 -0.138 0.000 1.215 638 W CB 1.987 31.437 29.460 -0.016 0.000 1.420 638 W HN -0.214 nan 8.180 nan 0.000 0.519 639 P HA 0.029 nan 4.420 nan 0.000 0.271 639 P C -0.342 176.935 177.300 -0.038 0.000 1.216 639 P CA 0.223 63.221 63.100 -0.171 0.000 0.771 639 P CB 0.723 32.220 31.700 -0.338 0.000 0.864 640 K N 2.222 122.612 120.400 -0.018 0.000 3.006 640 K HA 0.321 4.642 4.320 0.001 0.000 0.262 640 K C -0.139 176.483 176.600 0.036 0.000 1.289 640 K CA -0.429 55.890 56.287 0.054 0.000 1.245 640 K CB -0.270 32.246 32.500 0.026 0.000 1.614 640 K HN 0.227 nan 8.250 nan 0.000 0.322 641 V N -0.993 118.917 119.914 -0.008 0.000 2.808 641 V HA 0.673 4.793 4.120 0.001 0.000 0.308 641 V C -0.014 176.088 176.094 0.013 0.000 1.099 641 V CA 0.430 62.717 62.300 -0.022 0.000 0.920 641 V CB 1.617 33.386 31.823 -0.090 0.000 1.014 641 V HN 0.858 nan 8.190 nan 0.000 0.425 642 G N 4.626 113.487 108.800 0.102 0.000 2.681 642 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 642 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 642 G C -0.720 174.389 174.900 0.347 0.000 1.353 642 G CA 0.163 45.376 45.100 0.189 0.000 0.872 642 G HN 1.258 nan 8.290 nan 0.000 0.557 643 N N -0.318 118.588 118.700 0.344 0.000 2.410 643 N HA 0.494 5.234 4.740 0.001 0.000 0.287 643 N C 1.426 177.032 175.510 0.159 0.000 1.044 643 N CA 0.365 53.552 53.050 0.228 0.000 0.881 643 N CB 1.829 40.382 38.487 0.111 0.000 1.405 643 N HN 1.094 nan 8.380 nan 0.000 0.490 644 S N 1.934 117.515 115.700 -0.199 0.000 2.423 644 S HA -0.083 4.387 4.470 0.001 0.000 0.231 644 S C 1.673 176.182 174.600 -0.152 0.000 1.014 644 S CA 0.939 58.893 58.200 -0.409 0.000 0.965 644 S CB -0.221 62.405 63.200 -0.956 0.000 0.785 644 S HN 0.275 nan 8.310 nan 0.000 0.495 645 V N 2.780 122.634 119.914 -0.100 0.000 2.358 645 V HA -0.122 3.999 4.120 0.001 0.000 0.246 645 V C 3.147 179.231 176.094 -0.017 0.000 1.047 645 V CA 2.063 64.329 62.300 -0.058 0.000 1.035 645 V CB -1.405 30.395 31.823 -0.039 0.000 0.658 645 V HN 0.886 nan 8.190 nan 0.000 0.452 646 T N -2.973 111.590 114.554 0.015 0.000 3.031 646 T HA -0.053 4.297 4.350 0.001 0.000 0.254 646 T C 1.357 176.091 174.700 0.055 0.000 1.060 646 T CA 0.924 63.044 62.100 0.033 0.000 1.135 646 T CB -0.163 68.729 68.868 0.041 0.000 0.896 646 T HN 0.406 nan 8.240 nan 0.000 0.472 647 D N 1.529 121.986 120.400 0.096 0.000 2.305 647 D HA 0.316 4.956 4.640 0.001 0.000 0.206 647 D C 1.377 177.752 176.300 0.125 0.000 0.974 647 D CA 1.007 55.087 54.000 0.133 0.000 0.871 647 D CB -0.206 40.724 40.800 0.217 0.000 0.947 647 D HN 0.725 nan 8.370 nan 0.000 0.516 648 G N 0.926 109.775 108.800 0.082 0.000 2.787 648 G HA2 -0.232 3.728 3.960 0.001 0.000 0.685 648 G HA3 -0.232 3.728 3.960 0.001 0.000 0.685 648 G C -0.450 174.530 174.900 0.133 0.000 1.437 648 G CA -0.693 44.433 45.100 0.043 0.000 0.872 648 G HN 0.196 nan 8.290 nan 0.000 0.566 649 I N 1.316 121.909 120.570 0.039 0.000 2.301 649 I HA 0.338 4.508 4.170 0.001 0.000 0.292 649 I C 0.632 176.894 176.117 0.241 0.000 1.046 649 I CA -0.081 61.321 61.300 0.171 0.000 1.282 649 I CB 0.903 38.755 38.000 -0.247 0.000 1.409 649 I HN 0.310 nan 8.210 nan 0.000 0.484 650 K N 7.441 128.069 120.400 0.380 0.000 2.324 650 K HA 0.786 5.106 4.320 0.001 0.000 0.253 650 K C -1.011 175.824 176.600 0.390 0.000 0.932 650 K CA -0.597 55.852 56.287 0.270 0.000 0.799 650 K CB 2.271 34.874 32.500 0.172 0.000 1.154 650 K HN 0.480 nan 8.250 nan 0.000 0.425 651 F N -0.952 119.155 119.950 0.261 0.000 2.807 651 F HA 0.754 5.282 4.527 0.001 0.000 0.316 651 F C -2.013 174.016 175.800 0.383 0.000 1.162 651 F CA -1.299 56.826 58.000 0.208 0.000 0.910 651 F CB 0.932 40.051 39.000 0.199 0.000 1.314 651 F HN 0.475 nan 8.300 nan 0.000 0.454 652 A N 1.774 124.873 122.820 0.464 0.000 2.486 652 A HA 0.850 5.171 4.320 0.001 0.000 0.300 652 A C -1.343 176.499 177.584 0.429 0.000 1.048 652 A CA -0.547 51.656 52.037 0.278 0.000 0.696 652 A CB 1.607 20.615 19.000 0.015 0.000 1.278 652 A HN 1.532 nan 8.150 nan 0.000 0.405 653 I N -0.558 120.227 120.570 0.358 0.000 2.846 653 I HA 0.881 5.051 4.170 0.001 0.000 0.307 653 I C -1.519 174.709 176.117 0.185 0.000 1.053 653 I CA -1.086 60.468 61.300 0.424 0.000 1.050 653 I CB 2.141 40.381 38.000 0.399 0.000 1.239 653 I HN 0.296 nan 8.210 nan 0.000 0.439 654 V N 4.956 124.956 119.914 0.143 0.000 2.417 654 V HA 0.356 4.476 4.120 0.001 0.000 0.291 654 V C 0.084 176.354 176.094 0.293 0.000 1.024 654 V CA -0.622 61.697 62.300 0.032 0.000 0.861 654 V CB 1.668 33.324 31.823 -0.278 0.000 0.985 654 V HN 0.552 nan 8.190 nan 0.000 0.436 655 V N 4.619 124.650 119.914 0.194 0.000 2.432 655 V HA 0.417 4.537 4.120 0.001 0.000 0.275 655 V C 0.411 176.527 176.094 0.037 0.000 1.043 655 V CA -0.163 62.224 62.300 0.144 0.000 0.925 655 V CB 1.691 33.534 31.823 0.034 0.000 0.985 655 V HN 1.013 nan 8.190 nan 0.000 0.466 656 S N 4.409 120.127 115.700 0.030 0.000 2.252 656 S HA 0.378 4.849 4.470 0.001 0.000 0.187 656 S C -2.157 172.423 174.600 -0.032 0.000 1.587 656 S CA -1.262 56.945 58.200 0.011 0.000 1.215 656 S CB 1.299 64.541 63.200 0.069 0.000 1.085 656 S HN 0.492 nan 8.310 nan 0.000 0.466 657 P HA -0.069 nan 4.420 nan 0.000 0.216 657 P C -1.502 175.740 177.300 -0.097 0.000 1.153 657 P CA 1.415 64.379 63.100 -0.227 0.000 0.858 657 P CB -1.037 30.486 31.700 -0.295 0.000 0.789 658 P HA 0.041 nan 4.420 nan 0.000 0.255 658 P C 1.119 178.407 177.300 -0.021 0.000 1.357 658 P CA 0.504 63.541 63.100 -0.105 0.000 0.839 658 P CB -0.966 30.708 31.700 -0.044 0.000 1.356 659 M N -0.681 118.926 119.600 0.012 0.000 2.460 659 M HA -0.094 4.387 4.480 0.001 0.000 0.263 659 M C 1.199 177.515 176.300 0.026 0.000 1.071 659 M CA 1.746 57.068 55.300 0.037 0.000 1.096 659 M CB -0.971 31.673 32.600 0.074 0.000 1.408 659 M HN -0.207 nan 8.290 nan 0.000 0.463 660 D N 2.637 123.043 120.400 0.010 0.000 2.178 660 D HA -0.229 4.411 4.640 0.001 0.000 0.202 660 D C 1.532 177.832 176.300 -0.001 0.000 0.974 660 D CA 1.875 55.875 54.000 0.001 0.000 0.841 660 D CB -0.505 40.289 40.800 -0.011 0.000 0.953 660 D HN 0.768 nan 8.370 nan 0.000 0.478 661 K N -0.899 119.498 120.400 -0.005 0.000 2.355 661 K HA 0.139 4.459 4.320 0.001 0.000 0.198 661 K C -0.096 176.522 176.600 0.030 0.000 1.039 661 K CA -0.216 56.078 56.287 0.010 0.000 1.075 661 K CB 0.674 33.179 32.500 0.009 0.000 0.870 661 K HN -0.138 nan 8.250 nan 0.000 0.540 662 D N 1.134 121.552 120.400 0.031 0.000 2.472 662 D HA 0.231 4.871 4.640 0.001 0.000 0.248 662 D C -2.339 173.979 176.300 0.030 0.000 1.271 662 D CA -2.153 51.869 54.000 0.036 0.000 0.888 662 D CB 1.773 42.607 40.800 0.055 0.000 1.337 662 D HN -0.188 nan 8.370 nan 0.000 0.526 663 P HA -0.032 nan 4.420 nan 0.000 0.220 663 P C 1.374 178.688 177.300 0.023 0.000 1.148 663 P CA 0.492 63.609 63.100 0.027 0.000 0.803 663 P CB 0.337 32.050 31.700 0.022 0.000 0.782 664 R N -0.128 120.382 120.500 0.016 0.000 2.235 664 R HA 0.005 4.345 4.340 0.001 0.000 0.213 664 R C 1.991 178.291 176.300 -0.001 0.000 1.059 664 R CA 1.384 57.489 56.100 0.007 0.000 0.997 664 R CB -0.819 29.485 30.300 0.007 0.000 0.884 664 R HN 0.326 nan 8.270 nan 0.000 0.462 665 S N 0.174 115.878 115.700 0.007 0.000 2.527 665 S HA -0.038 4.433 4.470 0.001 0.000 0.222 665 S C 0.995 175.594 174.600 -0.001 0.000 0.985 665 S CA -0.031 58.166 58.200 -0.006 0.000 0.921 665 S CB -0.160 63.047 63.200 0.012 0.000 0.772 665 S HN 0.043 nan 8.310 nan 0.000 0.529 666 N N 2.021 120.741 118.700 0.034 0.000 2.971 666 N HA 0.197 4.937 4.740 0.001 0.000 0.294 666 N C 0.610 176.145 175.510 0.042 0.000 1.210 666 N CA -0.140 52.963 53.050 0.088 0.000 1.157 666 N CB -0.677 37.880 38.487 0.117 0.000 1.450 666 N HN 0.471 nan 8.380 nan 0.000 0.527 667 L N -0.319 120.881 121.223 -0.038 0.000 2.156 667 L HA -0.034 4.306 4.340 0.001 0.000 0.208 667 L C 1.641 178.586 176.870 0.125 0.000 1.095 667 L CA 0.707 55.482 54.840 -0.108 0.000 0.770 667 L CB -0.078 41.605 42.059 -0.626 0.000 0.914 667 L HN 0.296 nan 8.230 nan 0.000 0.439 668 S N -1.341 114.425 115.700 0.110 0.000 2.548 668 S HA 0.024 4.494 4.470 0.001 0.000 0.215 668 S C 0.432 174.983 174.600 -0.082 0.000 0.976 668 S CA -0.114 58.170 58.200 0.140 0.000 0.908 668 S CB 0.196 63.362 63.200 -0.056 0.000 0.781 668 S HN 0.375 nan 8.310 nan 0.000 0.519 669 Q N -0.471 119.316 119.800 -0.022 0.000 2.493 669 Q HA -0.171 4.170 4.340 0.001 0.000 0.278 669 Q C -1.220 174.776 176.000 -0.008 0.000 1.216 669 Q CA 0.200 56.003 55.803 0.001 0.000 0.875 669 Q CB -1.941 26.792 28.738 -0.008 0.000 1.262 669 Q HN 0.582 nan 8.270 nan 0.000 0.468 670 W N 0.946 122.298 121.300 0.085 0.000 2.257 670 W HA 0.139 4.799 4.660 0.000 0.000 0.337 670 W C 0.852 177.397 176.519 0.044 0.000 1.321 670 W CA -0.261 57.125 57.345 0.068 0.000 1.267 670 W CB 0.293 29.789 29.460 0.059 0.000 1.187 670 W HN 0.224 nan 8.180 nan 0.000 0.565 671 L N 5.438 126.817 121.223 0.259 0.000 2.480 671 L HA 0.405 4.745 4.340 0.001 0.000 0.243 671 L C 1.007 177.956 176.870 0.132 0.000 1.315 671 L CA -0.004 54.929 54.840 0.156 0.000 1.231 671 L CB -1.400 40.725 42.059 0.111 0.000 1.444 671 L HN 0.768 nan 8.230 nan 0.000 0.409 672 G N 1.029 109.903 108.800 0.123 0.000 2.707 672 G HA2 0.196 4.156 3.960 0.001 0.000 0.686 672 G HA3 0.196 4.156 3.960 0.001 0.000 0.686 672 G C -0.962 173.899 174.900 -0.066 0.000 1.315 672 G CA -0.464 44.654 45.100 0.030 0.000 0.832 672 G HN 0.760 nan 8.290 nan 0.000 0.573 673 A N -0.470 122.233 122.820 -0.195 0.000 2.572 673 A HA 0.978 5.298 4.320 0.001 0.000 0.295 673 A C -0.140 177.132 177.584 -0.521 0.000 1.072 673 A CA 0.429 52.175 52.037 -0.486 0.000 0.691 673 A CB 1.879 20.478 19.000 -0.668 0.000 1.291 673 A HN 1.735 nan 8.150 nan 0.000 0.404 674 T N 0.939 115.007 114.554 -0.811 0.000 2.823 674 T HA 0.613 4.964 4.350 0.001 0.000 0.279 674 T C -0.635 173.717 174.700 -0.580 0.000 0.998 674 T CA -0.400 61.324 62.100 -0.627 0.000 0.994 674 T CB 1.414 69.894 68.868 -0.648 0.000 0.960 674 T HN 0.610 nan 8.240 nan 0.000 0.448 675 V N 3.444 123.216 119.914 -0.238 0.000 2.604 675 V HA 0.683 4.803 4.120 0.001 0.000 0.305 675 V C -1.022 175.132 176.094 0.100 0.000 1.043 675 V CA -0.919 61.346 62.300 -0.057 0.000 0.888 675 V CB 1.703 33.550 31.823 0.041 0.000 0.995 675 V HN 0.864 nan 8.190 nan 0.000 0.429 676 F N 6.778 126.741 119.950 0.021 0.000 2.565 676 F HA 0.780 5.307 4.527 0.001 0.000 0.313 676 F C -2.459 173.393 175.800 0.087 0.000 1.091 676 F CA -2.361 55.668 58.000 0.047 0.000 0.915 676 F CB 2.659 41.689 39.000 0.049 0.000 1.208 676 F HN 0.330 nan 8.300 nan 0.000 0.453 677 P HA 0.152 nan 4.420 nan 0.000 0.269 677 P C -0.982 176.098 177.300 -0.366 0.000 1.215 677 P CA -0.199 62.285 63.100 -1.027 0.000 0.780 677 P CB 0.708 31.974 31.700 -0.724 0.000 0.898 678 A N 2.020 124.677 122.820 -0.270 0.000 2.565 678 A HA 0.370 4.690 4.320 0.001 0.000 0.237 678 A C 1.519 179.050 177.584 -0.089 0.000 1.053 678 A CA 0.750 52.727 52.037 -0.101 0.000 0.755 678 A CB -1.519 17.449 19.000 -0.054 0.000 0.980 678 A HN 0.926 nan 8.150 nan 0.000 0.506 679 G N 0.633 109.402 108.800 -0.050 0.000 2.153 679 G HA2 0.142 4.103 3.960 0.001 0.000 0.252 679 G HA3 0.142 4.103 3.960 0.001 0.000 0.252 679 G C 0.531 175.406 174.900 -0.041 0.000 0.994 679 G CA 0.532 45.607 45.100 -0.042 0.000 0.698 679 G HN 2.223 nan 8.290 nan 0.000 0.521 680 A N -0.031 122.769 122.820 -0.034 0.000 2.425 680 A HA 0.680 5.000 4.320 0.001 0.000 0.249 680 A C 0.885 178.476 177.584 0.011 0.000 1.084 680 A CA 1.071 53.102 52.037 -0.011 0.000 0.781 680 A CB 0.496 19.511 19.000 0.025 0.000 1.019 680 A HN 1.402 nan 8.150 nan 0.000 0.490 681 T N 1.024 115.562 114.554 -0.026 0.000 2.916 681 T HA 0.235 4.585 4.350 0.001 0.000 0.303 681 T C 1.717 176.401 174.700 -0.027 0.000 1.025 681 T CA 0.479 62.543 62.100 -0.061 0.000 1.142 681 T CB 0.167 68.966 68.868 -0.114 0.000 0.947 681 T HN 1.023 nan 8.240 nan 0.000 0.544 682 T N 2.826 117.362 114.554 -0.030 0.000 2.929 682 T HA -0.044 4.307 4.350 0.001 0.000 0.271 682 T C 2.238 176.850 174.700 -0.146 0.000 1.085 682 T CA 0.959 63.089 62.100 0.050 0.000 1.125 682 T CB -0.505 68.357 68.868 -0.010 0.000 0.874 682 T HN 0.707 nan 8.240 nan 0.000 0.494 683 A N 1.986 124.556 122.820 -0.418 0.000 1.986 683 A HA 0.033 4.353 4.320 0.001 0.000 0.220 683 A C 2.355 179.639 177.584 -0.500 0.000 1.171 683 A CA 1.460 53.059 52.037 -0.729 0.000 0.640 683 A CB -1.019 17.490 19.000 -0.817 0.000 0.811 683 A HN 0.597 nan 8.150 nan 0.000 0.451 684 L N -2.159 118.843 121.223 -0.369 0.000 2.189 684 L HA -0.193 4.148 4.340 0.001 0.000 0.214 684 L C 1.729 178.277 176.870 -0.536 0.000 1.097 684 L CA 1.144 55.712 54.840 -0.454 0.000 0.764 684 L CB -0.452 41.180 42.059 -0.712 0.000 0.900 684 L HN 0.470 nan 8.230 nan 0.000 0.436 685 F N -1.623 118.273 119.950 -0.091 0.000 2.727 685 F HA 0.147 4.674 4.527 0.000 0.000 0.302 685 F C 1.406 177.253 175.800 0.078 0.000 1.097 685 F CA -0.243 57.728 58.000 -0.048 0.000 1.330 685 F CB -0.090 38.735 39.000 -0.292 0.000 1.084 685 F HN -0.204 nan 8.300 nan 0.000 0.578 686 S N 1.700 117.497 115.700 0.161 0.000 2.565 686 S HA 0.229 4.699 4.470 0.001 0.000 0.276 686 S C -2.252 172.592 174.600 0.407 0.000 1.326 686 S CA -1.163 57.177 58.200 0.233 0.000 1.045 686 S CB 0.680 64.002 63.200 0.203 0.000 0.918 686 S HN -0.176 nan 8.310 nan 0.000 0.505 687 P HA -0.058 nan 4.420 nan 0.000 0.264 687 P C 0.032 177.427 177.300 0.158 0.000 1.183 687 P CA -0.056 63.198 63.100 0.256 0.000 0.763 687 P CB 0.267 32.016 31.700 0.081 0.000 0.807 688 N N 5.201 123.929 118.700 0.047 0.000 2.292 688 N HA -0.085 4.656 4.740 0.001 0.000 0.258 688 N C -1.267 174.038 175.510 -0.342 0.000 1.261 688 N CA -0.754 52.133 53.050 -0.272 0.000 0.845 688 N CB 0.523 38.910 38.487 -0.167 0.000 1.064 688 N HN 0.237 nan 8.380 nan 0.000 0.471 689 P HA -0.106 nan 4.420 nan 0.000 0.217 689 P C 0.730 177.787 177.300 -0.406 0.000 1.151 689 P CA 1.372 64.155 63.100 -0.528 0.000 0.828 689 P CB -0.050 31.205 31.700 -0.742 0.000 0.788 690 Y N 0.751 120.910 120.300 -0.235 0.000 2.200 690 Y HA 0.012 4.562 4.550 0.001 0.000 0.290 690 Y C 2.947 178.801 175.900 -0.076 0.000 1.137 690 Y CA 1.567 59.590 58.100 -0.128 0.000 1.163 690 Y CB -1.829 36.569 38.460 -0.103 0.000 0.988 690 Y HN -0.030 nan 8.280 nan 0.000 0.518 691 G N -1.262 107.584 108.800 0.077 0.000 2.432 691 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 691 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 691 G C 1.801 176.714 174.900 0.022 0.000 1.135 691 G CA 1.217 46.351 45.100 0.057 0.000 0.767 691 G HN 0.367 nan 8.290 nan 0.000 0.550 692 S N -0.235 115.455 115.700 -0.016 0.000 2.461 692 S HA 0.130 4.601 4.470 0.001 0.000 0.228 692 S C 0.749 175.336 174.600 -0.022 0.000 1.005 692 S CA -0.393 57.794 58.200 -0.021 0.000 0.942 692 S CB -0.077 63.100 63.200 -0.038 0.000 0.776 692 S HN 0.157 nan 8.310 nan 0.000 0.514 693 L N 3.587 124.798 121.223 -0.019 0.000 2.584 693 L HA 0.082 4.423 4.340 0.001 0.000 0.272 693 L C 0.698 177.563 176.870 -0.007 0.000 1.195 693 L CA 0.557 55.389 54.840 -0.013 0.000 0.920 693 L CB -0.699 41.365 42.059 0.009 0.000 1.173 693 L HN 0.222 nan 8.230 nan 0.000 0.489 694 N N 1.027 119.719 118.700 -0.014 0.000 2.900 694 N HA -0.249 4.492 4.740 0.001 0.000 0.240 694 N C 1.003 176.502 175.510 -0.020 0.000 0.953 694 N CA 1.524 54.565 53.050 -0.015 0.000 0.950 694 N CB -1.091 37.390 38.487 -0.010 0.000 1.102 694 N HN 0.845 nan 8.380 nan 0.000 0.593 695 T N -2.450 112.093 114.554 -0.019 0.000 2.985 695 T HA 0.365 4.715 4.350 0.001 0.000 0.254 695 T C 0.794 175.477 174.700 -0.028 0.000 1.021 695 T CA -0.257 61.829 62.100 -0.023 0.000 0.957 695 T CB 0.763 69.623 68.868 -0.013 0.000 1.047 695 T HN 0.290 nan 8.240 nan 0.000 0.511 696 I N 2.843 123.396 120.570 -0.027 0.000 2.696 696 I HA 0.253 4.424 4.170 0.001 0.000 0.284 696 I C -0.394 175.696 176.117 -0.046 0.000 1.129 696 I CA -0.022 61.258 61.300 -0.032 0.000 1.410 696 I CB 1.145 39.128 38.000 -0.028 0.000 1.399 696 I HN 0.098 nan 8.210 nan 0.000 0.579 697 T N 5.074 119.590 114.554 -0.063 0.000 2.799 697 T HA 0.254 4.604 4.350 0.001 0.000 0.286 697 T C -0.283 174.374 174.700 -0.072 0.000 0.973 697 T CA -0.354 61.692 62.100 -0.089 0.000 1.035 697 T CB 0.914 69.684 68.868 -0.164 0.000 0.932 697 T HN 0.567 nan 8.240 nan 0.000 0.469 698 T N 4.705 119.226 114.554 -0.055 0.000 2.744 698 T HA 0.408 4.758 4.350 0.001 0.000 0.291 698 T C 0.475 175.161 174.700 -0.023 0.000 0.957 698 T CA -0.537 61.544 62.100 -0.032 0.000 1.002 698 T CB 0.144 69.001 68.868 -0.019 0.000 0.919 698 T HN 0.325 nan 8.240 nan 0.000 0.468 699 L N 4.946 126.168 121.223 -0.002 0.000 2.436 699 L HA 0.313 4.653 4.340 0.001 0.000 0.265 699 L C -1.863 175.060 176.870 0.089 0.000 1.168 699 L CA -2.236 52.636 54.840 0.052 0.000 0.815 699 L CB -0.030 42.084 42.059 0.092 0.000 1.109 699 L HN 0.318 nan 8.230 nan 0.000 0.462 700 P HA -0.076 nan 4.420 nan 0.000 0.263 700 P C 0.323 177.710 177.300 0.146 0.000 1.175 700 P CA 0.217 63.397 63.100 0.134 0.000 0.761 700 P CB 0.516 32.315 31.700 0.165 0.000 0.794 701 S N 2.280 118.039 115.700 0.099 0.000 2.607 701 S HA -0.027 4.443 4.470 0.001 0.000 0.224 701 S C 0.722 175.379 174.600 0.095 0.000 0.969 701 S CA -0.066 58.182 58.200 0.080 0.000 0.927 701 S CB -0.879 62.352 63.200 0.050 0.000 0.772 701 S HN 0.480 nan 8.310 nan 0.000 0.533 702 I N 0.063 120.710 120.570 0.128 0.000 2.315 702 I HA 0.728 4.899 4.170 0.001 0.000 0.291 702 I C 0.986 177.231 176.117 0.213 0.000 1.006 702 I CA -0.635 60.741 61.300 0.126 0.000 1.265 702 I CB 1.028 39.084 38.000 0.094 0.000 1.387 702 I HN 0.008 nan 8.210 nan 0.000 0.475 703 A N 4.327 127.246 122.820 0.166 0.000 2.125 703 A HA -0.104 4.216 4.320 0.001 0.000 0.219 703 A C 1.951 179.697 177.584 0.270 0.000 1.156 703 A CA 1.644 53.808 52.037 0.211 0.000 0.671 703 A CB -0.813 18.226 19.000 0.064 0.000 0.794 703 A HN 1.008 nan 8.150 nan 0.000 0.459 704 S N -2.059 113.725 115.700 0.140 0.000 2.554 704 S HA 0.213 4.683 4.470 0.001 0.000 0.226 704 S C -0.069 174.579 174.600 0.079 0.000 0.980 704 S CA 0.386 58.610 58.200 0.040 0.000 0.939 704 S CB 0.139 63.321 63.200 -0.029 0.000 0.832 704 S HN 0.277 nan 8.310 nan 0.000 0.486 705 D N 1.353 121.771 120.400 0.030 0.000 2.846 705 D HA 0.231 4.871 4.640 0.001 0.000 0.279 705 D C -0.213 176.118 176.300 0.052 0.000 1.222 705 D CA -0.517 53.449 54.000 -0.058 0.000 0.769 705 D CB -0.153 40.660 40.800 0.021 0.000 1.299 705 D HN 0.545 nan 8.370 nan 0.000 0.537 706 W N 1.675 123.116 121.300 0.235 0.000 2.818 706 W HA 0.312 4.973 4.660 0.000 0.000 0.403 706 W C -0.318 176.376 176.519 0.291 0.000 0.991 706 W CA -0.872 56.604 57.345 0.220 0.000 1.925 706 W CB -1.031 28.554 29.460 0.209 0.000 1.166 706 W HN 0.089 nan 8.180 nan 0.000 0.605 707 Y N 2.901 123.294 120.300 0.155 0.000 2.511 707 Y HA 0.269 4.819 4.550 0.000 0.000 0.332 707 Y C -0.320 175.715 175.900 0.225 0.000 1.177 707 Y CA 0.477 58.720 58.100 0.239 0.000 1.422 707 Y CB 0.846 39.322 38.460 0.028 0.000 1.271 707 Y HN -0.166 nan 8.280 nan 0.000 0.550 708 V N 8.901 128.565 119.914 -0.417 0.000 2.483 708 V HA 0.341 4.462 4.120 0.001 0.000 0.297 708 V C -2.217 173.496 176.094 -0.634 0.000 1.027 708 V CA -2.118 59.940 62.300 -0.404 0.000 0.855 708 V CB 1.545 33.137 31.823 -0.385 0.000 0.995 708 V HN 0.726 nan 8.190 nan 0.000 0.424 709 P HA 0.179 nan 4.420 nan 0.000 0.269 709 P C 0.931 178.167 177.300 -0.105 0.000 1.209 709 P CA -0.044 62.980 63.100 -0.127 0.000 0.776 709 P CB 0.825 32.571 31.700 0.076 0.000 0.876 710 E N 1.043 121.211 120.200 -0.052 0.000 2.108 710 E HA -0.253 4.097 4.350 0.001 0.000 0.203 710 E C 1.690 178.349 176.600 0.098 0.000 1.022 710 E CA 2.225 58.606 56.400 -0.032 0.000 0.823 710 E CB -0.366 29.295 29.700 -0.066 0.000 0.744 710 E HN 0.579 nan 8.360 nan 0.000 0.456 711 S N 0.470 116.216 115.700 0.077 0.000 2.507 711 S HA -0.041 4.430 4.470 0.001 0.000 0.235 711 S C 1.323 175.949 174.600 0.043 0.000 0.988 711 S CA 0.690 58.939 58.200 0.083 0.000 0.944 711 S CB 0.044 63.281 63.200 0.062 0.000 0.762 711 S HN 0.131 nan 8.310 nan 0.000 0.526 712 N N 0.749 119.456 118.700 0.011 0.000 2.236 712 N HA 0.342 5.082 4.740 0.001 0.000 0.196 712 N C -0.220 175.262 175.510 -0.047 0.000 1.114 712 N CA -0.012 53.026 53.050 -0.020 0.000 0.859 712 N CB -0.011 38.455 38.487 -0.035 0.000 0.982 712 N HN 0.436 nan 8.380 nan 0.000 0.493 713 L N 0.645 121.853 121.223 -0.025 0.000 2.416 713 L HA 0.074 4.414 4.340 0.001 0.000 0.272 713 L C 1.737 178.593 176.870 -0.024 0.000 1.161 713 L CA -0.352 54.464 54.840 -0.039 0.000 0.845 713 L CB 1.104 43.204 42.059 0.068 0.000 1.119 713 L HN -0.151 nan 8.230 nan 0.000 0.464 714 V N 1.263 121.142 119.914 -0.058 0.000 2.261 714 V HA -0.135 3.985 4.120 0.001 0.000 0.246 714 V C 1.035 177.074 176.094 -0.092 0.000 1.047 714 V CA 2.141 64.403 62.300 -0.063 0.000 1.015 714 V CB -0.453 31.335 31.823 -0.057 0.000 0.642 714 V HN 1.002 nan 8.190 nan 0.000 0.446 715 T N -1.564 112.940 114.554 -0.084 0.000 2.883 715 T HA 0.694 5.044 4.350 0.001 0.000 0.301 715 T C -1.071 173.596 174.700 -0.055 0.000 1.158 715 T CA -0.530 61.482 62.100 -0.147 0.000 1.007 715 T CB 2.593 71.407 68.868 -0.090 0.000 1.186 715 T HN 0.434 nan 8.240 nan 0.000 0.499 716 Y N -2.188 118.097 120.300 -0.025 0.000 2.750 716 Y HA 0.771 5.321 4.550 0.000 0.000 0.335 716 Y C -1.191 174.705 175.900 -0.006 0.000 1.252 716 Y CA -1.322 56.763 58.100 -0.024 0.000 1.064 716 Y CB 0.599 39.035 38.460 -0.039 0.000 1.321 716 Y HN 0.751 nan 8.280 nan 0.000 0.451 717 T N 1.995 116.747 114.554 0.329 0.000 2.856 717 T HA 0.461 4.812 4.350 0.001 0.000 0.283 717 T C -1.226 173.600 174.700 0.210 0.000 1.008 717 T CA -0.906 61.341 62.100 0.245 0.000 0.997 717 T CB 1.435 70.400 68.868 0.161 0.000 0.992 717 T HN 0.621 nan 8.240 nan 0.000 0.454 718 K N 2.669 123.169 120.400 0.167 0.000 2.244 718 K HA 0.640 4.960 4.320 0.001 0.000 0.260 718 K C -1.306 175.273 176.600 -0.034 0.000 0.951 718 K CA -0.684 55.602 56.287 -0.002 0.000 0.826 718 K CB 0.809 33.312 32.500 0.006 0.000 1.108 718 K HN 0.427 nan 8.250 nan 0.000 0.433 719 I N 3.348 123.856 120.570 -0.104 0.000 2.509 719 I HA 0.258 4.429 4.170 0.001 0.000 0.293 719 I C -0.317 175.748 176.117 -0.086 0.000 1.020 719 I CA -0.649 60.648 61.300 -0.006 0.000 1.088 719 I CB 1.659 39.713 38.000 0.090 0.000 1.267 719 I HN 0.495 nan 8.210 nan 0.000 0.430 720 H N 5.990 125.151 119.070 0.152 0.000 2.457 720 H HA 0.619 5.175 4.556 0.001 0.000 0.335 720 H C -0.938 174.519 175.328 0.216 0.000 1.115 720 H CA -0.295 55.816 56.048 0.104 0.000 1.219 720 H CB 1.695 31.478 29.762 0.035 0.000 1.471 720 H HN 0.535 nan 8.280 nan 0.000 0.491 721 F N -0.374 119.654 119.950 0.129 0.000 2.715 721 F HA 0.537 5.065 4.527 0.001 0.000 0.318 721 F C -1.240 174.612 175.800 0.087 0.000 1.141 721 F CA -1.319 56.743 58.000 0.103 0.000 0.950 721 F CB 1.760 40.818 39.000 0.097 0.000 1.374 721 F HN 0.165 nan 8.300 nan 0.000 0.477 722 K N 2.706 123.238 120.400 0.220 0.000 2.413 722 K HA 0.547 4.868 4.320 0.001 0.000 0.257 722 K C -2.998 173.769 176.600 0.279 0.000 0.946 722 K CA -1.965 54.376 56.287 0.091 0.000 0.823 722 K CB 1.910 34.455 32.500 0.075 0.000 1.109 722 K HN 0.522 nan 8.250 nan 0.000 0.427 723 P HA 0.246 nan 4.420 nan 0.000 0.281 723 P C -0.649 176.748 177.300 0.161 0.000 1.281 723 P CA -0.417 62.861 63.100 0.296 0.000 0.811 723 P CB 1.509 33.382 31.700 0.288 0.000 1.154 724 T N -2.385 112.266 114.554 0.162 0.000 2.773 724 T HA 0.768 5.118 4.350 0.001 0.000 0.278 724 T C -0.375 174.392 174.700 0.112 0.000 1.011 724 T CA -0.152 62.013 62.100 0.109 0.000 1.014 724 T CB 0.884 69.809 68.868 0.094 0.000 1.293 724 T HN 0.779 nan 8.240 nan 0.000 0.554 725 G N 0.296 109.143 108.800 0.079 0.000 2.333 725 G HA2 0.352 4.313 3.960 0.001 0.000 0.288 725 G HA3 0.352 4.313 3.960 0.001 0.000 0.288 725 G C -1.090 173.841 174.900 0.052 0.000 1.286 725 G CA -0.422 44.723 45.100 0.075 0.000 0.865 725 G HN 0.803 nan 8.290 nan 0.000 0.506 726 S N 0.965 116.699 115.700 0.056 0.000 2.546 726 S HA 0.078 4.548 4.470 0.001 0.000 0.290 726 S C 1.563 176.182 174.600 0.033 0.000 1.290 726 S CA 0.394 58.621 58.200 0.044 0.000 1.069 726 S CB 1.536 64.771 63.200 0.059 0.000 0.846 726 S HN 0.713 nan 8.310 nan 0.000 0.495 727 Q N 2.749 122.563 119.800 0.023 0.000 2.173 727 Q HA -0.277 4.063 4.340 0.001 0.000 0.208 727 Q C 1.169 177.176 176.000 0.012 0.000 0.989 727 Q CA 1.951 57.764 55.803 0.016 0.000 0.872 727 Q CB -0.149 28.596 28.738 0.012 0.000 0.909 727 Q HN 0.812 nan 8.270 nan 0.000 0.420 728 Q N -0.040 119.769 119.800 0.015 0.000 2.435 728 Q HA 0.068 4.408 4.340 0.001 0.000 0.207 728 Q C 1.988 177.994 176.000 0.009 0.000 0.956 728 Q CA 0.585 56.394 55.803 0.011 0.000 0.917 728 Q CB 0.063 28.809 28.738 0.013 0.000 0.997 728 Q HN 0.370 nan 8.270 nan 0.000 0.497 729 L N 0.109 121.340 121.223 0.014 0.000 2.240 729 L HA -0.068 4.272 4.340 0.001 0.000 0.211 729 L C 0.282 177.136 176.870 -0.026 0.000 1.106 729 L CA 0.309 55.147 54.840 -0.004 0.000 0.793 729 L CB -0.199 41.856 42.059 -0.006 0.000 0.927 729 L HN 0.292 nan 8.230 nan 0.000 0.446 730 Q N 0.816 120.606 119.800 -0.016 0.000 2.453 730 Q HA -0.199 4.142 4.340 0.001 0.000 0.330 730 Q C -0.460 175.518 176.000 -0.036 0.000 1.417 730 Q CA 0.264 56.055 55.803 -0.020 0.000 0.902 730 Q CB -1.955 26.772 28.738 -0.019 0.000 1.154 730 Q HN 0.441 nan 8.270 nan 0.000 0.395 731 L N -0.374 120.826 121.223 -0.038 0.000 2.410 731 L HA 0.153 4.493 4.340 0.001 0.000 0.273 731 L C 1.260 178.103 176.870 -0.045 0.000 1.152 731 L CA 0.719 55.525 54.840 -0.058 0.000 0.855 731 L CB 0.691 42.720 42.059 -0.049 0.000 1.129 731 L HN 0.475 nan 8.230 nan 0.000 0.463 732 A N 2.219 125.000 122.820 -0.064 0.000 1.999 732 A HA 0.329 4.649 4.320 0.001 0.000 0.200 732 A C 0.668 178.207 177.584 -0.075 0.000 1.363 732 A CA 0.798 52.802 52.037 -0.054 0.000 0.844 732 A CB 0.302 19.271 19.000 -0.051 0.000 0.954 732 A HN 0.703 nan 8.150 nan 0.000 0.481 733 S N -2.920 112.705 115.700 -0.125 0.000 2.661 733 S HA 0.677 5.148 4.470 0.001 0.000 0.268 733 S C -0.424 173.961 174.600 -0.358 0.000 1.162 733 S CA -0.073 58.007 58.200 -0.200 0.000 0.817 733 S CB 0.869 63.987 63.200 -0.137 0.000 1.141 733 S HN 1.553 nan 8.310 nan 0.000 0.477 734 G N -0.451 107.956 108.800 -0.656 0.000 2.698 734 G HA2 0.638 4.598 3.960 0.001 0.000 0.293 734 G HA3 0.638 4.598 3.960 0.001 0.000 0.293 734 G C -2.159 172.221 174.900 -0.865 0.000 1.437 734 G CA -0.757 43.779 45.100 -0.940 0.000 0.852 734 G HN 0.743 nan 8.290 nan 0.000 0.499 735 E N -0.572 119.377 120.200 -0.419 0.000 2.266 735 E HA 0.556 4.906 4.350 0.001 0.000 0.268 735 E C -1.417 175.177 176.600 -0.010 0.000 0.879 735 E CA -0.839 55.432 56.400 -0.214 0.000 0.762 735 E CB 3.113 32.657 29.700 -0.261 0.000 1.199 735 E HN 0.330 nan 8.360 nan 0.000 0.422 736 L N 2.747 123.939 121.223 -0.052 0.000 2.346 736 L HA 0.517 4.857 4.340 0.001 0.000 0.276 736 L C -1.223 175.429 176.870 -0.363 0.000 1.006 736 L CA -0.871 53.764 54.840 -0.342 0.000 0.817 736 L CB 1.838 43.661 42.059 -0.392 0.000 1.272 736 L HN 0.422 nan 8.230 nan 0.000 0.421 737 V N 3.031 122.679 119.914 -0.442 0.000 2.495 737 V HA 0.759 4.879 4.120 0.001 0.000 0.298 737 V C -0.803 175.119 176.094 -0.286 0.000 1.031 737 V CA -0.656 61.400 62.300 -0.406 0.000 0.871 737 V CB 1.594 32.990 31.823 -0.712 0.000 0.988 737 V HN 0.497 nan 8.190 nan 0.000 0.432 738 V N 4.499 124.316 119.914 -0.161 0.000 2.334 738 V HA 0.856 4.976 4.120 0.001 0.000 0.281 738 V C 0.519 176.615 176.094 0.003 0.000 1.016 738 V CA 0.164 62.365 62.300 -0.164 0.000 0.832 738 V CB 1.063 32.763 31.823 -0.205 0.000 0.999 738 V HN 1.349 nan 8.190 nan 0.000 0.439 739 A N 4.130 126.970 122.820 0.034 0.000 2.355 739 A HA 0.932 5.252 4.320 0.001 0.000 0.317 739 A C 0.084 177.673 177.584 0.008 0.000 1.094 739 A CA -0.407 51.666 52.037 0.060 0.000 0.764 739 A CB 1.509 20.548 19.000 0.066 0.000 1.230 739 A HN 1.201 nan 8.150 nan 0.000 0.448 740 A N 1.024 123.838 122.820 -0.011 0.000 2.401 740 A HA 0.716 5.036 4.320 0.001 0.000 0.259 740 A C 0.418 177.989 177.584 -0.022 0.000 1.103 740 A CA 0.483 52.504 52.037 -0.026 0.000 0.789 740 A CB 0.153 19.146 19.000 -0.012 0.000 1.035 740 A HN 2.406 nan 8.150 nan 0.000 0.491 741 A N 2.171 124.982 122.820 -0.015 0.000 2.594 741 A HA 0.854 5.175 4.320 0.001 0.000 0.291 741 A C -0.617 176.957 177.584 -0.016 0.000 1.105 741 A CA -0.510 51.514 52.037 -0.022 0.000 0.694 741 A CB 1.383 20.380 19.000 -0.005 0.000 1.291 741 A HN 1.255 nan 8.150 nan 0.000 0.410 742 K N -0.453 119.933 120.400 -0.023 0.000 2.532 742 K HA 0.751 5.072 4.320 0.001 0.000 0.265 742 K C -1.030 175.557 176.600 -0.021 0.000 0.948 742 K CA -0.456 55.820 56.287 -0.019 0.000 0.842 742 K CB 1.974 34.465 32.500 -0.014 0.000 1.392 742 K HN 0.587 nan 8.250 nan 0.000 0.436 743 S N 1.157 116.844 115.700 -0.022 0.000 2.475 743 S HA 0.417 4.887 4.470 0.001 0.000 0.298 743 S C -1.940 172.657 174.600 -0.004 0.000 1.119 743 S CA -1.957 56.234 58.200 -0.015 0.000 1.085 743 S CB 1.127 64.306 63.200 -0.035 0.000 1.028 743 S HN 0.582 nan 8.310 nan 0.000 0.489 744 P HA -0.074 nan 4.420 nan 0.000 0.222 744 P C 1.397 178.700 177.300 0.006 0.000 1.147 744 P CA 0.797 63.900 63.100 0.006 0.000 0.790 744 P CB -0.220 31.488 31.700 0.014 0.000 0.780 745 V N -3.525 116.394 119.914 0.010 0.000 3.141 745 V HA -0.082 4.038 4.120 0.001 0.000 0.265 745 V C 0.977 177.073 176.094 0.004 0.000 1.126 745 V CA 0.633 62.938 62.300 0.009 0.000 1.141 745 V CB -1.504 30.328 31.823 0.014 0.000 0.743 745 V HN 0.081 nan 8.190 nan 0.000 0.492 746 Q N 1.395 121.195 119.800 0.000 0.000 2.395 746 Q HA 0.151 4.491 4.340 0.001 0.000 0.271 746 Q C 1.410 177.413 176.000 0.004 0.000 1.026 746 Q CA 0.891 56.696 55.803 0.004 0.000 0.900 746 Q CB 1.008 29.748 28.738 0.004 0.000 1.266 746 Q HN 0.716 nan 8.270 nan 0.000 0.430 747 T N -2.973 111.588 114.554 0.011 0.000 3.069 747 T HA 0.074 4.425 4.350 0.001 0.000 0.252 747 T C 0.603 175.306 174.700 0.004 0.000 1.053 747 T CA 0.245 62.349 62.100 0.007 0.000 0.964 747 T CB 0.222 69.096 68.868 0.010 0.000 1.005 747 T HN 0.651 nan 8.240 nan 0.000 0.532 748 T N -1.267 113.295 114.554 0.014 0.000 2.940 748 T HA 0.564 4.914 4.350 0.001 0.000 0.288 748 T C 0.491 175.154 174.700 -0.062 0.000 1.045 748 T CA -0.993 61.105 62.100 -0.003 0.000 1.018 748 T CB 1.944 70.881 68.868 0.116 0.000 1.151 748 T HN -0.249 nan 8.240 nan 0.000 0.529 749 K N -0.184 120.091 120.400 -0.207 0.000 2.459 749 K HA 0.124 4.444 4.320 0.001 0.000 0.193 749 K C -0.331 176.138 176.600 -0.219 0.000 1.030 749 K CA 0.187 56.333 56.287 -0.236 0.000 1.026 749 K CB -0.367 31.960 32.500 -0.289 0.000 0.809 749 K HN 0.613 nan 8.250 nan 0.000 0.504 750 Y N 1.929 122.224 120.300 -0.008 0.000 2.442 750 Y HA 0.039 4.589 4.550 0.000 0.000 0.330 750 Y C 0.778 176.681 175.900 0.006 0.000 1.129 750 Y CA -0.334 57.763 58.100 -0.005 0.000 1.365 750 Y CB 0.352 38.759 38.460 -0.089 0.000 1.233 750 Y HN -0.071 nan 8.280 nan 0.000 0.529 751 E N 2.506 122.833 120.200 0.211 0.000 2.349 751 E HA 0.446 4.796 4.350 0.001 0.000 0.262 751 E C -0.706 175.935 176.600 0.068 0.000 1.088 751 E CA -0.363 56.101 56.400 0.106 0.000 0.899 751 E CB 0.648 30.402 29.700 0.091 0.000 1.044 751 E HN 0.455 nan 8.360 nan 0.000 0.420 752 L N 1.258 122.493 121.223 0.020 0.000 2.304 752 L HA 0.567 4.907 4.340 0.001 0.000 0.268 752 L C -0.252 176.594 176.870 -0.040 0.000 1.010 752 L CA -1.066 53.767 54.840 -0.011 0.000 0.813 752 L CB 0.808 42.855 42.059 -0.018 0.000 1.315 752 L HN 0.357 nan 8.230 nan 0.000 0.445 753 I N 0.560 121.092 120.570 -0.063 0.000 2.362 753 I HA 0.237 4.408 4.170 0.001 0.000 0.289 753 I C -1.052 175.057 176.117 -0.014 0.000 0.994 753 I CA -0.453 60.784 61.300 -0.106 0.000 1.158 753 I CB 1.245 39.118 38.000 -0.212 0.000 1.315 753 I HN 0.366 nan 8.210 nan 0.000 0.451 754 Y N 7.525 127.752 120.300 -0.121 0.000 2.326 754 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 754 Y C -1.011 174.818 175.900 -0.119 0.000 1.023 754 Y CA -0.585 57.473 58.100 -0.070 0.000 1.143 754 Y CB 0.867 39.300 38.460 -0.046 0.000 1.183 754 Y HN 0.402 nan 8.280 nan 0.000 0.485 755 L N 7.190 128.173 121.223 -0.400 0.000 2.318 755 L HA 0.543 4.884 4.340 0.001 0.000 0.277 755 L C 0.369 176.945 176.870 -0.490 0.000 1.008 755 L CA -0.777 53.814 54.840 -0.414 0.000 0.846 755 L CB 1.337 43.223 42.059 -0.288 0.000 1.220 755 L HN 0.883 nan 8.230 nan 0.000 0.423 756 G N 2.418 110.969 108.800 -0.415 0.000 2.343 756 G HA2 0.643 4.603 3.960 0.001 0.000 0.319 756 G HA3 0.643 4.603 3.960 0.001 0.000 0.319 756 G C -1.127 173.553 174.900 -0.367 0.000 1.126 756 G CA -0.205 44.757 45.100 -0.230 0.000 0.889 756 G HN 0.232 nan 8.290 nan 0.000 0.457 757 F N 0.509 120.215 119.950 -0.406 0.000 2.480 757 F HA 0.601 5.129 4.527 0.001 0.000 0.329 757 F C 0.555 176.150 175.800 -0.342 0.000 1.091 757 F CA -0.533 57.175 58.000 -0.486 0.000 0.972 757 F CB 3.022 41.353 39.000 -1.114 0.000 1.150 757 F HN 0.250 nan 8.300 nan 0.000 0.467 758 T N 4.514 119.049 114.554 -0.031 0.000 2.937 758 T HA 0.572 4.922 4.350 0.001 0.000 0.297 758 T C -0.742 173.906 174.700 -0.088 0.000 0.991 758 T CA -0.584 61.491 62.100 -0.041 0.000 0.990 758 T CB 0.791 69.632 68.868 -0.045 0.000 0.991 758 T HN 0.297 nan 8.240 nan 0.000 0.440 759 L N 3.005 124.165 121.223 -0.105 0.000 2.317 759 L HA 0.659 4.999 4.340 0.001 0.000 0.281 759 L C 0.075 176.851 176.870 -0.156 0.000 1.024 759 L CA -0.995 53.739 54.840 -0.178 0.000 0.810 759 L CB 1.651 43.554 42.059 -0.260 0.000 1.240 759 L HN 0.351 nan 8.230 nan 0.000 0.427 760 K N 1.977 122.284 120.400 -0.155 0.000 2.318 760 K HA 0.558 4.879 4.320 0.001 0.000 0.249 760 K C -1.120 175.413 176.600 -0.112 0.000 0.942 760 K CA -0.706 55.513 56.287 -0.114 0.000 0.808 760 K CB 2.471 34.919 32.500 -0.088 0.000 1.189 760 K HN 0.494 nan 8.250 nan 0.000 0.428 761 Q N 1.058 120.802 119.800 -0.094 0.000 2.348 761 Q HA 0.336 4.676 4.340 0.001 0.000 0.271 761 Q C -0.719 175.247 176.000 -0.056 0.000 1.067 761 Q CA -1.208 54.546 55.803 -0.082 0.000 0.839 761 Q CB 1.491 30.172 28.738 -0.094 0.000 1.354 761 Q HN 0.441 nan 8.270 nan 0.000 0.447 762 N N 0.490 119.164 118.700 -0.044 0.000 2.441 762 N HA -0.056 4.685 4.740 0.001 0.000 0.251 762 N C 0.826 176.319 175.510 -0.028 0.000 1.242 762 N CA 0.339 53.370 53.050 -0.031 0.000 0.898 762 N CB 0.846 39.319 38.487 -0.024 0.000 1.100 762 N HN 0.690 nan 8.380 nan 0.000 0.443 763 S N -0.435 115.253 115.700 -0.021 0.000 2.469 763 S HA -0.154 4.316 4.470 0.001 0.000 0.238 763 S C 1.481 176.073 174.600 -0.015 0.000 0.998 763 S CA 1.069 59.259 58.200 -0.017 0.000 0.957 763 S CB -0.295 62.899 63.200 -0.010 0.000 0.764 763 S HN 0.619 nan 8.310 nan 0.000 0.514 764 S N 0.702 116.394 115.700 -0.014 0.000 2.593 764 S HA 0.388 4.859 4.470 0.001 0.000 0.217 764 S C 1.017 175.608 174.600 -0.014 0.000 0.966 764 S CA -0.198 57.995 58.200 -0.011 0.000 0.914 764 S CB -0.534 62.661 63.200 -0.008 0.000 0.776 764 S HN 0.624 nan 8.310 nan 0.000 0.523 765 G N 2.120 110.907 108.800 -0.021 0.000 2.636 765 G HA2 0.410 4.370 3.960 0.001 0.000 0.246 765 G HA3 0.410 4.370 3.960 0.001 0.000 0.246 765 G C 0.154 175.041 174.900 -0.021 0.000 1.216 765 G CA -0.029 45.057 45.100 -0.023 0.000 0.854 765 G HN 0.469 nan 8.290 nan 0.000 0.572 766 T N -1.117 113.430 114.554 -0.013 0.000 2.899 766 T HA 0.212 4.562 4.350 0.001 0.000 0.295 766 T C 0.491 175.179 174.700 -0.021 0.000 1.033 766 T CA -0.792 61.302 62.100 -0.009 0.000 1.084 766 T CB 1.165 70.034 68.868 0.002 0.000 0.979 766 T HN 0.472 nan 8.240 nan 0.000 0.532 767 N N 1.568 120.253 118.700 -0.026 0.000 2.405 767 N HA 0.051 4.791 4.740 0.001 0.000 0.260 767 N C 0.313 175.788 175.510 -0.057 0.000 1.152 767 N CA -0.959 52.054 53.050 -0.060 0.000 0.948 767 N CB -0.282 38.193 38.487 -0.019 0.000 1.111 767 N HN 0.692 nan 8.380 nan 0.000 0.485 768 F N 3.899 123.635 119.950 -0.357 0.000 2.202 768 F HA -0.088 4.440 4.527 0.001 0.000 0.301 768 F C 0.871 176.596 175.800 -0.125 0.000 1.082 768 F CA 1.299 59.100 58.000 -0.332 0.000 1.313 768 F CB -0.006 38.663 39.000 -0.551 0.000 1.024 768 F HN 0.496 nan 8.300 nan 0.000 0.495 769 F N -0.400 119.621 119.950 0.119 0.000 2.765 769 F HA 0.114 4.642 4.527 0.001 0.000 0.302 769 F C 1.015 176.824 175.800 0.014 0.000 1.111 769 F CA -0.691 57.354 58.000 0.075 0.000 1.359 769 F CB -1.367 37.721 39.000 0.147 0.000 1.097 769 F HN -0.196 nan 8.300 nan 0.000 0.577 770 D N 2.654 123.122 120.400 0.113 0.000 2.458 770 D HA -0.015 4.625 4.640 0.001 0.000 0.243 770 D C -1.641 174.679 176.300 0.033 0.000 1.146 770 D CA -1.159 52.879 54.000 0.063 0.000 0.877 770 D CB 1.730 42.544 40.800 0.024 0.000 1.176 770 D HN 0.012 nan 8.370 nan 0.000 0.461 771 P HA -0.074 nan 4.420 nan 0.000 0.218 771 P C 0.111 177.409 177.300 -0.004 0.000 1.149 771 P CA 1.137 64.244 63.100 0.011 0.000 0.817 771 P CB 0.165 31.872 31.700 0.011 0.000 0.785 772 N N -0.795 117.904 118.700 -0.003 0.000 2.322 772 N HA 0.214 4.954 4.740 0.001 0.000 0.194 772 N C 0.320 175.820 175.510 -0.017 0.000 1.126 772 N CA -0.241 52.803 53.050 -0.009 0.000 0.845 772 N CB -0.068 38.416 38.487 -0.005 0.000 0.976 772 N HN 0.063 nan 8.380 nan 0.000 0.475 773 A N 0.771 123.576 122.820 -0.025 0.000 2.462 773 A HA 0.223 4.543 4.320 0.001 0.000 0.243 773 A C 0.681 178.237 177.584 -0.047 0.000 1.076 773 A CA -0.338 51.676 52.037 -0.039 0.000 0.773 773 A CB 0.260 19.221 19.000 -0.066 0.000 1.010 773 A HN 0.235 nan 8.150 nan 0.000 0.493 774 S N 2.443 118.121 115.700 -0.037 0.000 2.575 774 S HA 0.003 4.474 4.470 0.001 0.000 0.295 774 S C 1.417 175.989 174.600 -0.046 0.000 1.267 774 S CA 0.244 58.423 58.200 -0.035 0.000 1.074 774 S CB 0.003 63.188 63.200 -0.025 0.000 0.829 774 S HN 0.773 nan 8.310 nan 0.000 0.497 775 S N 3.716 119.395 115.700 -0.035 0.000 2.423 775 S HA -0.130 4.340 4.470 0.001 0.000 0.238 775 S C 1.128 175.746 174.600 0.030 0.000 1.028 775 S CA 1.604 59.801 58.200 -0.005 0.000 1.000 775 S CB -0.303 62.900 63.200 0.005 0.000 0.797 775 S HN 0.822 nan 8.310 nan 0.000 0.487 776 D N 0.651 121.034 120.400 -0.028 0.000 2.348 776 D HA 0.137 4.777 4.640 0.001 0.000 0.211 776 D C 0.322 176.628 176.300 0.009 0.000 0.998 776 D CA 0.036 53.998 54.000 -0.064 0.000 0.873 776 D CB -0.156 40.590 40.800 -0.090 0.000 0.925 776 D HN 0.351 nan 8.370 nan 0.000 0.524 777 L N 1.712 122.959 121.223 0.040 0.000 2.601 777 L HA -0.035 4.305 4.340 0.001 0.000 0.277 777 L C 0.769 177.804 176.870 0.275 0.000 1.219 777 L CA 0.382 55.300 54.840 0.130 0.000 0.915 777 L CB -0.029 42.106 42.059 0.126 0.000 1.160 777 L HN -0.021 nan 8.230 nan 0.000 0.494 778 S N 2.746 118.583 115.700 0.228 0.000 2.588 778 S HA 0.816 5.286 4.470 0.001 0.000 0.275 778 S C -0.775 173.862 174.600 0.062 0.000 1.130 778 S CA -0.957 57.332 58.200 0.148 0.000 0.855 778 S CB 2.143 65.379 63.200 0.059 0.000 1.116 778 S HN 0.396 nan 8.310 nan 0.000 0.472 779 F N 0.159 120.068 119.950 -0.069 0.000 2.579 779 F HA 0.941 5.468 4.527 0.001 0.000 0.324 779 F C -1.218 174.572 175.800 -0.017 0.000 1.058 779 F CA -1.510 56.420 58.000 -0.117 0.000 0.944 779 F CB 1.310 40.137 39.000 -0.288 0.000 1.245 779 F HN 0.661 nan 8.300 nan 0.000 0.477 780 L N 2.520 123.914 121.223 0.285 0.000 2.516 780 L HA 0.574 4.915 4.340 0.001 0.000 0.267 780 L C -0.450 176.586 176.870 0.277 0.000 0.957 780 L CA -0.145 54.825 54.840 0.217 0.000 0.860 780 L CB 1.775 43.900 42.059 0.111 0.000 1.265 780 L HN 1.069 nan 8.230 nan 0.000 0.403 781 T N 2.834 117.563 114.554 0.292 0.000 2.874 781 T HA 0.739 5.089 4.350 0.001 0.000 0.281 781 T C -2.473 172.322 174.700 0.159 0.000 0.994 781 T CA -1.541 60.711 62.100 0.253 0.000 1.015 781 T CB 1.254 70.235 68.868 0.189 0.000 1.028 781 T HN 0.575 nan 8.240 nan 0.000 0.523 782 P HA 0.370 nan 4.420 nan 0.000 0.279 782 P C -2.877 174.463 177.300 0.065 0.000 1.282 782 P CA -2.050 61.108 63.100 0.095 0.000 0.788 782 P CB -0.872 30.891 31.700 0.106 0.000 1.139 783 P HA 0.253 nan 4.420 nan 0.000 0.275 783 P C -0.389 176.949 177.300 0.063 0.000 1.276 783 P CA 0.400 63.560 63.100 0.100 0.000 0.782 783 P CB -0.327 31.439 31.700 0.110 0.000 0.851 784 I N 6.850 127.442 120.570 0.037 0.000 2.352 784 I HA 0.249 4.419 4.170 0.001 0.000 0.290 784 I C -1.790 174.419 176.117 0.153 0.000 1.036 784 I CA -2.325 58.971 61.300 -0.006 0.000 1.336 784 I CB 0.903 38.762 38.000 -0.236 0.000 1.407 784 I HN 0.163 nan 8.210 nan 0.000 0.497 785 P HA 0.325 nan 4.420 nan 0.000 0.284 785 P C -1.141 176.300 177.300 0.236 0.000 1.253 785 P CA -0.137 63.027 63.100 0.107 0.000 0.800 785 P CB 0.893 32.630 31.700 0.061 0.000 0.961 786 F N -1.517 118.475 119.950 0.070 0.000 2.645 786 F HA 0.767 5.294 4.527 0.000 0.000 0.310 786 F C -1.175 174.706 175.800 0.135 0.000 1.102 786 F CA -0.907 57.150 58.000 0.095 0.000 0.952 786 F CB 1.120 40.172 39.000 0.085 0.000 1.326 786 F HN 0.088 nan 8.300 nan 0.000 0.456 787 T N 1.736 116.460 114.554 0.283 0.000 2.893 787 T HA 0.682 5.032 4.350 0.001 0.000 0.293 787 T C -1.708 173.195 174.700 0.339 0.000 1.027 787 T CA -0.683 61.509 62.100 0.154 0.000 0.988 787 T CB 1.732 70.642 68.868 0.070 0.000 1.043 787 T HN 0.840 nan 8.240 nan 0.000 0.461 788 Y N 0.370 120.753 120.300 0.139 0.000 2.670 788 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 788 Y C -1.839 174.125 175.900 0.106 0.000 1.185 788 Y CA -1.820 56.364 58.100 0.140 0.000 1.053 788 Y CB 0.609 39.179 38.460 0.184 0.000 1.298 788 Y HN 0.515 nan 8.280 nan 0.000 0.459 789 L N 2.513 123.858 121.223 0.204 0.000 2.290 789 L HA 0.796 5.136 4.340 0.001 0.000 0.284 789 L C 0.320 177.296 176.870 0.176 0.000 1.078 789 L CA 0.552 55.466 54.840 0.123 0.000 0.815 789 L CB 0.655 42.812 42.059 0.163 0.000 1.162 789 L HN 1.007 nan 8.230 nan 0.000 0.435 790 G N 2.731 111.567 108.800 0.060 0.000 2.828 790 G HA2 0.259 4.220 3.960 0.001 0.000 0.244 790 G HA3 0.259 4.220 3.960 0.001 0.000 0.244 790 G C -1.237 173.697 174.900 0.058 0.000 1.365 790 G CA -0.532 44.643 45.100 0.124 0.000 1.041 790 G HN 0.398 nan 8.290 nan 0.000 0.560 791 Y N 0.271 120.509 120.300 -0.104 0.000 2.411 791 Y HA 0.423 4.974 4.550 0.001 0.000 0.333 791 Y C 0.261 176.103 175.900 -0.097 0.000 1.186 791 Y CA 0.239 58.233 58.100 -0.177 0.000 1.381 791 Y CB 0.604 38.994 38.460 -0.116 0.000 1.273 791 Y HN 0.523 nan 8.280 nan 0.000 0.546 792 Y N -1.049 119.306 120.300 0.092 0.000 2.677 792 Y HA 0.711 5.261 4.550 0.001 0.000 0.334 792 Y C -0.872 175.073 175.900 0.075 0.000 1.154 792 Y CA -1.873 56.261 58.100 0.056 0.000 1.070 792 Y CB 0.582 39.054 38.460 0.019 0.000 1.294 792 Y HN 0.356 nan 8.280 nan 0.000 0.475 793 Q N 0.000 120.019 119.800 0.364 0.000 2.315 793 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 793 Q CA 0.000 55.963 55.803 0.267 0.000 1.022 793 Q CB 0.000 28.820 28.738 0.136 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481