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 3jw0_1_D DATA FIRST_RESID 576 DATA SEQUENCE EFKQKYDYFR KKLKKPADIP NRFEMKLHRN NIFEESYRRI MSVKRPDVLK DATA SEQUENCE ARLWIEFESE KGLDYGGVAR EWFFLLSKEM FNPYYGLFEY SATDNYTLQI DATA SEQUENCE NPNSGLCNED HLSYFTFIGR VAGLAVFHGK LLDGFFIRPF YKMMLGKQIT DATA SEQUENCE LNDMESVDSE YYNSLKWILE NDPTELDLMF CIDEENFGQT YQVDLKPNGS DATA SEQUENCE EIMVTNENKR EYIDLVIQWR FVNRVQKQMN AFLEGFTELL PIDLIKIFDE DATA SEQUENCE NELELLMCGL GDVDVNDWRQ HSIYKNGYCP NHPVIQWFWK AVLLMDAEKR DATA SEQUENCE IRLLQFVTGT SRVPMNGFAE LYGSNGPQLF TIEQWGSPEK LPRAHTSFNR DATA SEQUENCE LDLPPYETFE DLREKLLMAV ENAQ 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 576 E HA 0.000 nan 4.350 nan 0.000 0.291 576 E C 0.000 176.704 176.600 0.174 0.000 1.382 576 E CA 0.000 56.473 56.400 0.121 0.000 0.976 576 E CB 0.000 29.764 29.700 0.107 0.000 0.812 577 F N 3.461 123.476 119.950 0.108 0.000 2.161 577 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 577 F C 2.144 178.063 175.800 0.199 0.000 1.089 577 F CA 2.430 60.530 58.000 0.166 0.000 1.282 577 F CB -0.045 39.020 39.000 0.107 0.000 1.010 577 F HN -0.008 nan 8.300 nan 0.000 0.485 578 K N 0.130 120.571 120.400 0.069 0.000 2.063 578 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 578 K C 2.036 178.641 176.600 0.008 0.000 1.048 578 K CA 1.874 58.166 56.287 0.007 0.000 0.928 578 K CB -0.356 32.200 32.500 0.094 0.000 0.713 578 K HN 0.460 nan 8.250 nan 0.000 0.442 579 Q N 0.608 120.429 119.800 0.035 0.000 1.993 579 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 579 Q C 2.190 178.220 176.000 0.049 0.000 0.984 579 Q CA 1.927 57.753 55.803 0.038 0.000 0.837 579 Q CB -0.062 28.693 28.738 0.029 0.000 0.902 579 Q HN 0.317 nan 8.270 nan 0.000 0.423 580 K N 0.040 120.465 120.400 0.042 0.000 2.020 580 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 580 K C 2.070 178.758 176.600 0.148 0.000 1.050 580 K CA 1.752 58.078 56.287 0.066 0.000 0.929 580 K CB -0.491 32.019 32.500 0.017 0.000 0.714 580 K HN 0.189 nan 8.250 nan 0.000 0.443 581 Y N 2.180 122.441 120.300 -0.065 0.000 2.193 581 Y HA -0.299 4.250 4.550 -0.001 0.000 0.285 581 Y C 1.987 177.937 175.900 0.083 0.000 1.166 581 Y CA 1.927 60.004 58.100 -0.040 0.000 1.181 581 Y CB -0.346 37.851 38.460 -0.437 0.000 0.976 581 Y HN 0.174 nan 8.280 nan 0.000 0.520 582 D N -1.572 118.836 120.400 0.013 0.000 2.149 582 D HA -0.228 4.412 4.640 -0.001 0.000 0.201 582 D C 2.031 178.320 176.300 -0.019 0.000 0.972 582 D CA 1.265 55.248 54.000 -0.027 0.000 0.835 582 D CB -0.495 40.330 40.800 0.041 0.000 0.966 582 D HN 0.425 nan 8.370 nan 0.000 0.476 583 Y N 0.345 120.609 120.300 -0.060 0.000 2.070 583 Y HA -0.204 4.346 4.550 0.000 0.000 0.279 583 Y C 1.953 177.817 175.900 -0.059 0.000 1.134 583 Y CA 1.860 59.925 58.100 -0.057 0.000 1.113 583 Y CB -1.259 37.173 38.460 -0.046 0.000 0.981 583 Y HN 0.073 nan 8.280 nan 0.000 0.487 584 F N 1.353 121.066 119.950 -0.395 0.000 2.063 584 F HA -0.352 4.175 4.527 -0.001 0.000 0.297 584 F C 2.381 177.904 175.800 -0.462 0.000 1.099 584 F CA 2.485 60.221 58.000 -0.440 0.000 1.220 584 F CB -0.413 38.526 39.000 -0.101 0.000 0.972 584 F HN -0.009 nan 8.300 nan 0.000 0.487 585 R N 0.784 121.043 120.500 -0.402 0.000 2.096 585 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 585 R C 2.167 178.200 176.300 -0.445 0.000 1.127 585 R CA 1.652 57.448 56.100 -0.507 0.000 0.968 585 R CB -0.616 29.409 30.300 -0.459 0.000 0.861 585 R HN 0.435 nan 8.270 nan 0.000 0.440 586 K N 0.089 120.283 120.400 -0.345 0.000 2.116 586 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 586 K C 1.976 178.383 176.600 -0.322 0.000 1.052 586 K CA 0.334 56.463 56.287 -0.263 0.000 0.952 586 K CB -0.013 32.399 32.500 -0.146 0.000 0.729 586 K HN -0.138 nan 8.250 nan 0.000 0.446 587 K N 1.564 121.675 120.400 -0.481 0.000 2.152 587 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 587 K C 0.829 177.180 176.600 -0.416 0.000 1.048 587 K CA 0.686 56.664 56.287 -0.516 0.000 0.933 587 K CB -0.444 31.512 32.500 -0.906 0.000 0.721 587 K HN 0.133 nan 8.250 nan 0.000 0.447 588 L N 1.951 122.865 121.223 -0.514 0.000 2.456 588 L HA 0.004 4.344 4.340 -0.001 0.000 0.272 588 L C 0.298 177.020 176.870 -0.247 0.000 1.189 588 L CA 0.472 55.063 54.840 -0.415 0.000 0.846 588 L CB 0.300 41.984 42.059 -0.625 0.000 1.111 588 L HN -0.040 nan 8.230 nan 0.000 0.475 589 K N 3.066 123.405 120.400 -0.101 0.000 2.378 589 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 589 K C -0.940 175.690 176.600 0.051 0.000 0.931 589 K CA -0.884 55.374 56.287 -0.048 0.000 0.794 589 K CB 2.473 34.940 32.500 -0.055 0.000 1.181 589 K HN 0.319 nan 8.250 nan 0.000 0.425 590 K N 4.120 124.551 120.400 0.051 0.000 2.293 590 K HA 0.292 4.611 4.320 -0.001 0.000 0.267 590 K C -2.045 174.568 176.600 0.021 0.000 1.010 590 K CA -1.794 54.546 56.287 0.088 0.000 0.875 590 K CB 0.794 33.368 32.500 0.124 0.000 1.106 590 K HN 0.397 nan 8.250 nan 0.000 0.450 591 P HA -0.046 nan 4.420 nan 0.000 0.271 591 P C -0.288 177.010 177.300 -0.003 0.000 1.233 591 P CA -0.046 63.046 63.100 -0.012 0.000 0.795 591 P CB 0.894 32.578 31.700 -0.027 0.000 0.936 592 A N 0.379 123.196 122.820 -0.006 0.000 2.085 592 A HA -0.018 4.302 4.320 -0.001 0.000 0.208 592 A C 1.498 179.082 177.584 -0.000 0.000 1.191 592 A CA 0.555 52.591 52.037 -0.002 0.000 0.799 592 A CB -0.484 18.513 19.000 -0.005 0.000 0.877 592 A HN 0.686 nan 8.150 nan 0.000 0.473 593 D N 0.957 121.355 120.400 -0.003 0.000 2.338 593 D HA 0.002 4.641 4.640 -0.001 0.000 0.239 593 D C 0.578 176.880 176.300 0.004 0.000 1.095 593 D CA 0.022 54.021 54.000 -0.001 0.000 0.888 593 D CB -0.529 40.268 40.800 -0.005 0.000 0.899 593 D HN 0.640 nan 8.370 nan 0.000 0.525 594 I N -2.711 117.865 120.570 0.009 0.000 2.488 594 I HA 0.510 4.680 4.170 -0.001 0.000 0.299 594 I C -2.456 173.680 176.117 0.033 0.000 0.984 594 I CA -2.330 58.983 61.300 0.022 0.000 1.250 594 I CB 0.883 38.894 38.000 0.019 0.000 1.389 594 I HN -0.391 nan 8.210 nan 0.000 0.488 595 P HA 0.100 nan 4.420 nan 0.000 0.271 595 P C -0.135 177.194 177.300 0.049 0.000 1.233 595 P CA -0.007 63.120 63.100 0.046 0.000 0.795 595 P CB 0.366 32.105 31.700 0.066 0.000 0.936 596 N N -0.274 118.443 118.700 0.028 0.000 2.396 596 N HA -0.041 4.698 4.740 -0.001 0.000 0.180 596 N C 0.310 175.844 175.510 0.040 0.000 1.028 596 N CA 0.612 53.672 53.050 0.017 0.000 0.893 596 N CB 0.152 38.625 38.487 -0.024 0.000 0.967 596 N HN 0.252 nan 8.380 nan 0.000 0.440 597 R N -0.667 119.874 120.500 0.069 0.000 2.734 597 R HA 0.218 4.558 4.340 -0.001 0.000 0.271 597 R C -1.901 174.518 176.300 0.198 0.000 1.021 597 R CA -0.686 55.490 56.100 0.127 0.000 0.893 597 R CB 1.075 31.417 30.300 0.071 0.000 1.244 597 R HN -0.091 nan 8.270 nan 0.000 0.464 598 F N 1.751 121.742 119.950 0.068 0.000 2.347 598 F HA 0.291 4.817 4.527 -0.001 0.000 0.366 598 F C 0.203 175.998 175.800 -0.008 0.000 1.107 598 F CA -0.552 57.453 58.000 0.007 0.000 1.058 598 F CB 1.011 39.983 39.000 -0.046 0.000 1.236 598 F HN 0.406 nan 8.300 nan 0.000 0.456 599 E N 6.005 125.942 120.200 -0.438 0.000 2.343 599 E HA 0.416 4.766 4.350 -0.001 0.000 0.269 599 E C -1.058 175.105 176.600 -0.730 0.000 1.047 599 E CA -0.459 55.665 56.400 -0.460 0.000 0.874 599 E CB 0.908 30.384 29.700 -0.373 0.000 1.033 599 E HN 0.709 nan 8.360 nan 0.000 0.409 600 M N 4.101 123.276 119.600 -0.707 0.000 2.098 600 M HA 0.260 4.740 4.480 -0.001 0.000 0.265 600 M C -1.283 174.637 176.300 -0.633 0.000 0.940 600 M CA -0.495 54.428 55.300 -0.628 0.000 1.007 600 M CB 1.772 33.973 32.600 -0.665 0.000 1.823 600 M HN 0.225 nan 8.290 nan 0.000 0.453 601 K N 4.693 124.793 120.400 -0.499 0.000 2.240 601 K HA 0.775 5.095 4.320 -0.001 0.000 0.271 601 K C -1.174 175.273 176.600 -0.255 0.000 1.018 601 K CA -0.683 55.343 56.287 -0.435 0.000 0.874 601 K CB 1.453 33.727 32.500 -0.377 0.000 1.098 601 K HN 0.535 nan 8.250 nan 0.000 0.458 602 L N -0.700 120.404 121.223 -0.198 0.000 2.505 602 L HA 0.427 4.767 4.340 -0.001 0.000 0.259 602 L C -0.923 176.041 176.870 0.157 0.000 0.952 602 L CA -1.093 53.767 54.840 0.033 0.000 0.840 602 L CB 0.886 42.983 42.059 0.063 0.000 1.358 602 L HN 0.383 nan 8.230 nan 0.000 0.409 603 H N 1.890 121.025 119.070 0.108 0.000 2.848 603 H HA 0.376 4.932 4.556 -0.001 0.000 0.317 603 H C 0.833 176.259 175.328 0.164 0.000 1.046 603 H CA -0.177 55.949 56.048 0.129 0.000 1.470 603 H CB 0.995 30.808 29.762 0.085 0.000 1.483 603 H HN 0.468 nan 8.280 nan 0.000 0.548 604 R N 2.230 122.860 120.500 0.217 0.000 2.154 604 R HA -0.153 4.187 4.340 -0.001 0.000 0.248 604 R C 0.718 177.095 176.300 0.130 0.000 1.155 604 R CA 1.426 57.583 56.100 0.095 0.000 0.979 604 R CB -0.128 30.131 30.300 -0.069 0.000 0.869 604 R HN 0.770 nan 8.270 nan 0.000 0.452 605 N N -0.966 117.824 118.700 0.151 0.000 2.276 605 N HA -0.050 4.689 4.740 -0.001 0.000 0.212 605 N C 0.193 175.782 175.510 0.131 0.000 1.127 605 N CA 0.120 53.242 53.050 0.120 0.000 0.834 605 N CB -0.059 38.483 38.487 0.092 0.000 1.014 605 N HN 0.225 nan 8.380 nan 0.000 0.491 606 N N 0.237 119.039 118.700 0.169 0.000 2.361 606 N HA 0.108 4.848 4.740 -0.001 0.000 0.253 606 N C 0.408 176.044 175.510 0.210 0.000 1.413 606 N CA -0.089 53.059 53.050 0.164 0.000 0.821 606 N CB 0.583 39.123 38.487 0.089 0.000 1.380 606 N HN 0.037 nan 8.380 nan 0.000 0.493 607 I N 0.419 121.135 120.570 0.243 0.000 2.248 607 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 607 I C 1.729 178.033 176.117 0.311 0.000 1.107 607 I CA 1.273 62.746 61.300 0.289 0.000 1.373 607 I CB -0.086 38.091 38.000 0.295 0.000 1.055 607 I HN 0.179 nan 8.210 nan 0.000 0.418 608 F N 1.882 121.903 119.950 0.119 0.000 2.039 608 F HA -0.213 4.313 4.527 -0.001 0.000 0.294 608 F C 2.487 178.365 175.800 0.129 0.000 1.130 608 F CA 1.804 59.856 58.000 0.086 0.000 1.189 608 F CB -0.598 38.379 39.000 -0.037 0.000 0.983 608 F HN 0.025 nan 8.300 nan 0.000 0.471 609 E N 0.586 120.831 120.200 0.076 0.000 2.160 609 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 609 E C 2.144 178.756 176.600 0.020 0.000 0.991 609 E CA 1.546 57.938 56.400 -0.013 0.000 0.810 609 E CB -0.418 29.350 29.700 0.114 0.000 0.742 609 E HN 0.644 nan 8.360 nan 0.000 0.466 610 E N 0.366 120.606 120.200 0.065 0.000 2.072 610 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 610 E C 2.199 178.820 176.600 0.034 0.000 0.982 610 E CA 1.156 57.587 56.400 0.050 0.000 0.803 610 E CB -0.027 29.732 29.700 0.097 0.000 0.755 610 E HN 0.211 nan 8.360 nan 0.000 0.453 611 S N 0.711 116.485 115.700 0.124 0.000 2.368 611 S HA -0.256 4.213 4.470 -0.001 0.000 0.225 611 S C 2.080 176.675 174.600 -0.009 0.000 1.030 611 S CA 1.095 59.443 58.200 0.248 0.000 0.999 611 S CB -0.724 62.824 63.200 0.580 0.000 0.844 611 S HN 0.369 nan 8.310 nan 0.000 0.459 612 Y N 3.163 123.140 120.300 -0.540 0.000 2.014 612 Y HA -0.171 4.378 4.550 -0.001 0.000 0.270 612 Y C 2.616 178.219 175.900 -0.496 0.000 1.145 612 Y CA 1.983 59.435 58.100 -1.080 0.000 1.106 612 Y CB -0.802 37.049 38.460 -1.015 0.000 0.968 612 Y HN 0.126 nan 8.280 nan 0.000 0.484 613 R N -0.357 119.844 120.500 -0.498 0.000 2.113 613 R HA -0.280 4.060 4.340 -0.001 0.000 0.244 613 R C 2.398 178.518 176.300 -0.300 0.000 1.142 613 R CA 2.000 57.836 56.100 -0.440 0.000 0.953 613 R CB -0.440 29.749 30.300 -0.185 0.000 0.860 613 R HN 0.267 nan 8.270 nan 0.000 0.438 614 R N 1.084 121.486 120.500 -0.163 0.000 2.075 614 R HA -0.098 4.242 4.340 -0.001 0.000 0.230 614 R C 2.148 178.458 176.300 0.017 0.000 1.140 614 R CA 1.625 57.686 56.100 -0.065 0.000 0.928 614 R CB -0.652 29.630 30.300 -0.030 0.000 0.834 614 R HN 0.099 nan 8.270 nan 0.000 0.429 615 I N 0.524 121.142 120.570 0.079 0.000 2.264 615 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 615 I C 2.089 178.209 176.117 0.004 0.000 1.111 615 I CA 1.458 62.837 61.300 0.131 0.000 1.382 615 I CB -0.857 37.347 38.000 0.340 0.000 1.060 615 I HN 0.311 nan 8.210 nan 0.000 0.418 616 M N 0.516 120.003 119.600 -0.188 0.000 2.156 616 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 616 M C 2.432 178.626 176.300 -0.178 0.000 1.067 616 M CA 1.551 56.711 55.300 -0.234 0.000 1.131 616 M CB -1.421 30.835 32.600 -0.573 0.000 1.368 616 M HN 0.343 nan 8.290 nan 0.000 0.416 617 S N 0.803 116.383 115.700 -0.199 0.000 2.595 617 S HA 0.040 4.509 4.470 -0.001 0.000 0.235 617 S C 0.797 175.365 174.600 -0.053 0.000 0.974 617 S CA -0.047 58.077 58.200 -0.126 0.000 0.942 617 S CB -1.892 61.229 63.200 -0.131 0.000 0.766 617 S HN 0.316 nan 8.310 nan 0.000 0.536 618 V N -0.246 119.658 119.914 -0.017 0.000 2.694 618 V HA 0.270 4.390 4.120 -0.001 0.000 0.306 618 V C 1.039 177.130 176.094 -0.005 0.000 1.054 618 V CA -0.633 61.682 62.300 0.025 0.000 1.161 618 V CB 0.191 32.031 31.823 0.027 0.000 0.916 618 V HN 0.142 nan 8.190 nan 0.000 0.490 619 K N 3.655 124.058 120.400 0.004 0.000 1.974 619 K HA 0.129 4.448 4.320 -0.001 0.000 0.211 619 K C 0.779 177.371 176.600 -0.013 0.000 1.039 619 K CA 1.266 57.548 56.287 -0.007 0.000 0.947 619 K CB -0.200 32.299 32.500 -0.003 0.000 0.735 619 K HN 0.779 nan 8.250 nan 0.000 0.441 620 R N 2.219 122.714 120.500 -0.009 0.000 2.221 620 R HA 0.162 4.502 4.340 -0.001 0.000 0.327 620 R C -1.942 174.333 176.300 -0.042 0.000 1.033 620 R CA -1.456 54.630 56.100 -0.023 0.000 0.887 620 R CB 0.565 30.855 30.300 -0.017 0.000 1.057 620 R HN 0.173 nan 8.270 nan 0.000 0.455 621 P HA -0.139 nan 4.420 nan 0.000 0.225 621 P C -0.320 176.894 177.300 -0.144 0.000 1.148 621 P CA 1.070 64.110 63.100 -0.100 0.000 0.779 621 P CB 0.334 31.981 31.700 -0.089 0.000 0.780 622 D N 0.258 120.588 120.400 -0.117 0.000 2.312 622 D HA -0.101 4.538 4.640 -0.001 0.000 0.211 622 D C 1.827 178.050 176.300 -0.128 0.000 0.964 622 D CA 0.732 54.650 54.000 -0.138 0.000 0.877 622 D CB -0.625 40.118 40.800 -0.096 0.000 0.924 622 D HN 0.143 nan 8.370 nan 0.000 0.515 623 V N -1.134 118.731 119.914 -0.081 0.000 3.383 623 V HA -0.044 4.076 4.120 -0.001 0.000 0.272 623 V C 1.550 177.580 176.094 -0.106 0.000 1.181 623 V CA 0.980 63.274 62.300 -0.010 0.000 1.171 623 V CB -0.881 31.004 31.823 0.103 0.000 0.800 623 V HN 0.212 nan 8.190 nan 0.000 0.515 624 L N -0.613 120.430 121.223 -0.300 0.000 2.341 624 L HA 0.113 4.453 4.340 -0.001 0.000 0.214 624 L C 2.513 179.225 176.870 -0.264 0.000 1.115 624 L CA 0.893 55.441 54.840 -0.486 0.000 0.820 624 L CB -0.347 41.425 42.059 -0.478 0.000 0.944 624 L HN 0.241 nan 8.230 nan 0.000 0.452 625 K N 0.611 120.833 120.400 -0.296 0.000 2.504 625 K HA 0.095 4.415 4.320 -0.001 0.000 0.195 625 K C 0.929 177.572 176.600 0.071 0.000 1.036 625 K CA 0.021 56.067 56.287 -0.403 0.000 0.984 625 K CB 0.051 32.209 32.500 -0.569 0.000 0.788 625 K HN 0.202 nan 8.250 nan 0.000 0.488 626 A N 1.827 124.711 122.820 0.107 0.000 2.366 626 A HA 0.108 4.428 4.320 -0.001 0.000 0.249 626 A C -0.028 177.760 177.584 0.339 0.000 1.084 626 A CA -0.352 51.803 52.037 0.197 0.000 0.794 626 A CB 0.166 19.267 19.000 0.167 0.000 1.034 626 A HN 0.320 nan 8.150 nan 0.000 0.491 627 R N 0.955 121.625 120.500 0.282 0.000 2.502 627 R HA 0.156 4.495 4.340 -0.001 0.000 0.292 627 R C -0.634 175.790 176.300 0.206 0.000 0.998 627 R CA 0.098 56.365 56.100 0.278 0.000 1.056 627 R CB -0.350 30.049 30.300 0.165 0.000 0.939 627 R HN 0.609 nan 8.270 nan 0.000 0.411 628 L N 4.926 126.212 121.223 0.106 0.000 2.453 628 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 628 L C -0.260 176.689 176.870 0.131 0.000 1.182 628 L CA 0.196 55.058 54.840 0.037 0.000 0.858 628 L CB 0.384 42.375 42.059 -0.114 0.000 1.120 628 L HN 0.674 nan 8.230 nan 0.000 0.474 629 W N 6.354 127.561 121.300 -0.156 0.000 2.517 629 W HA 0.478 5.138 4.660 -0.000 0.000 0.301 629 W C -1.393 174.936 176.519 -0.318 0.000 1.002 629 W CA -1.306 55.925 57.345 -0.191 0.000 1.415 629 W CB 0.607 29.974 29.460 -0.155 0.000 1.275 629 W HN 0.126 nan 8.180 nan 0.000 0.413 630 I N 5.112 125.489 120.570 -0.323 0.000 2.342 630 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 630 I C 0.387 176.036 176.117 -0.780 0.000 1.010 630 I CA -0.070 60.829 61.300 -0.669 0.000 1.308 630 I CB 1.118 38.747 38.000 -0.619 0.000 1.400 630 I HN 0.230 nan 8.210 nan 0.000 0.488 631 E N 5.703 125.339 120.200 -0.941 0.000 2.266 631 E HA 0.467 4.817 4.350 -0.001 0.000 0.268 631 E C -1.431 174.695 176.600 -0.790 0.000 0.879 631 E CA -0.665 55.257 56.400 -0.797 0.000 0.762 631 E CB 2.405 31.635 29.700 -0.784 0.000 1.199 631 E HN 0.285 nan 8.360 nan 0.000 0.422 632 F N 1.222 120.786 119.950 -0.645 0.000 2.458 632 F HA 0.245 4.771 4.527 -0.001 0.000 0.336 632 F C 0.799 176.267 175.800 -0.554 0.000 1.114 632 F CA -0.758 56.871 58.000 -0.618 0.000 0.987 632 F CB 1.653 40.191 39.000 -0.769 0.000 1.130 632 F HN 0.108 nan 8.300 nan 0.000 0.458 633 E N 2.087 122.172 120.200 -0.192 0.000 2.156 633 E HA 0.135 4.484 4.350 -0.001 0.000 0.279 633 E C -0.650 175.852 176.600 -0.163 0.000 0.965 633 E CA -0.252 55.990 56.400 -0.263 0.000 0.789 633 E CB 1.997 31.349 29.700 -0.580 0.000 1.098 633 E HN 0.531 nan 8.360 nan 0.000 0.397 634 S N 3.106 118.839 115.700 0.054 0.000 2.565 634 S HA 0.036 4.506 4.470 -0.001 0.000 0.276 634 S C 1.088 175.733 174.600 0.076 0.000 1.326 634 S CA -0.204 58.059 58.200 0.106 0.000 1.045 634 S CB 0.605 63.880 63.200 0.124 0.000 0.918 634 S HN 0.430 nan 8.310 nan 0.000 0.505 635 E N 4.099 124.375 120.200 0.126 0.000 2.045 635 E HA -0.230 4.120 4.350 -0.001 0.000 0.212 635 E C 0.969 177.634 176.600 0.109 0.000 1.039 635 E CA 1.565 58.061 56.400 0.159 0.000 0.860 635 E CB -0.158 29.610 29.700 0.115 0.000 0.776 635 E HN 0.652 nan 8.360 nan 0.000 0.467 636 K N 0.625 121.068 120.400 0.071 0.000 2.500 636 K HA 0.213 4.533 4.320 -0.001 0.000 0.206 636 K C 0.226 176.851 176.600 0.041 0.000 1.034 636 K CA 0.012 56.330 56.287 0.051 0.000 1.179 636 K CB 1.130 33.651 32.500 0.036 0.000 0.884 636 K HN 0.202 nan 8.250 nan 0.000 0.493 637 G N 0.539 109.368 108.800 0.048 0.000 3.195 637 G HA2 0.399 4.358 3.960 -0.001 0.000 0.217 637 G HA3 0.399 4.358 3.960 -0.001 0.000 0.217 637 G C -0.647 174.281 174.900 0.047 0.000 1.166 637 G CA -0.835 44.289 45.100 0.040 0.000 0.812 637 G HN 0.140 nan 8.290 nan 0.000 0.617 638 L N -0.765 120.496 121.223 0.063 0.000 2.468 638 L HA 0.622 4.961 4.340 -0.001 0.000 0.254 638 L C -0.719 176.254 176.870 0.171 0.000 1.171 638 L CA -0.991 53.902 54.840 0.089 0.000 0.809 638 L CB 0.998 43.105 42.059 0.081 0.000 1.155 638 L HN 0.530 nan 8.230 nan 0.000 0.473 639 D N 0.232 120.709 120.400 0.128 0.000 2.193 639 D HA 0.465 5.105 4.640 -0.001 0.000 0.249 639 D C -1.053 175.373 176.300 0.210 0.000 1.034 639 D CA -0.205 53.839 54.000 0.074 0.000 0.902 639 D CB 1.704 42.467 40.800 -0.061 0.000 1.182 639 D HN 0.751 nan 8.370 nan 0.000 0.436 640 Y N -2.729 117.581 120.300 0.016 0.000 2.558 640 Y HA 0.515 5.065 4.550 -0.001 0.000 0.333 640 Y C 0.014 175.961 175.900 0.078 0.000 1.125 640 Y CA -1.621 56.513 58.100 0.056 0.000 1.039 640 Y CB 0.754 39.258 38.460 0.073 0.000 1.331 640 Y HN 0.496 nan 8.280 nan 0.000 0.456 641 G N 0.647 109.535 108.800 0.147 0.000 2.368 641 G HA2 0.397 4.357 3.960 -0.001 0.000 0.233 641 G HA3 0.397 4.357 3.960 -0.001 0.000 0.233 641 G C 0.048 175.020 174.900 0.119 0.000 1.267 641 G CA 0.376 45.545 45.100 0.115 0.000 0.873 641 G HN 1.243 nan 8.290 nan 0.000 0.539 642 G N -0.834 107.971 108.800 0.007 0.000 2.733 642 G HA2 0.791 4.750 3.960 -0.001 0.000 0.288 642 G HA3 0.791 4.750 3.960 -0.001 0.000 0.288 642 G C -0.703 174.243 174.900 0.077 0.000 1.373 642 G CA -0.003 45.154 45.100 0.095 0.000 0.895 642 G HN 1.488 nan 8.290 nan 0.000 0.479 643 V N -2.036 117.974 119.914 0.160 0.000 2.667 643 V HA 0.753 4.873 4.120 -0.001 0.000 0.308 643 V C 1.278 177.478 176.094 0.177 0.000 1.048 643 V CA 0.107 62.502 62.300 0.157 0.000 0.928 643 V CB 1.037 32.968 31.823 0.181 0.000 1.004 643 V HN 1.403 nan 8.190 nan 0.000 0.444 644 A N 2.815 125.744 122.820 0.182 0.000 1.917 644 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 644 A C 2.122 179.978 177.584 0.454 0.000 1.182 644 A CA 2.276 54.468 52.037 0.259 0.000 0.633 644 A CB -0.776 18.398 19.000 0.291 0.000 0.819 644 A HN 1.126 nan 8.150 nan 0.000 0.448 645 R N 0.185 120.924 120.500 0.400 0.000 2.112 645 R HA -0.239 4.100 4.340 -0.001 0.000 0.242 645 R C 2.061 178.608 176.300 0.412 0.000 1.137 645 R CA 2.416 58.755 56.100 0.398 0.000 0.944 645 R CB -0.553 29.893 30.300 0.243 0.000 0.857 645 R HN 0.640 nan 8.270 nan 0.000 0.435 646 E N -0.986 119.425 120.200 0.350 0.000 2.047 646 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 646 E C 1.647 178.511 176.600 0.439 0.000 0.987 646 E CA 1.504 58.129 56.400 0.374 0.000 0.799 646 E CB -0.514 29.412 29.700 0.375 0.000 0.752 646 E HN 0.512 nan 8.360 nan 0.000 0.449 647 W N 0.326 121.730 121.300 0.173 0.000 2.305 647 W HA -0.259 4.401 4.660 -0.001 0.000 0.308 647 W C 1.557 178.064 176.519 -0.020 0.000 1.226 647 W CA 1.994 59.352 57.345 0.021 0.000 1.253 647 W CB -0.700 28.609 29.460 -0.252 0.000 1.146 647 W HN 0.148 nan 8.180 nan 0.000 0.507 648 F N -0.740 119.211 119.950 0.002 0.000 2.102 648 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 648 F C 2.344 178.062 175.800 -0.137 0.000 1.105 648 F CA 1.933 59.801 58.000 -0.219 0.000 1.239 648 F CB -1.770 37.223 39.000 -0.011 0.000 0.991 648 F HN -0.105 nan 8.300 nan 0.000 0.474 649 F N 0.617 120.639 119.950 0.120 0.000 2.065 649 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 649 F C 1.973 177.758 175.800 -0.025 0.000 1.112 649 F CA 1.682 59.712 58.000 0.049 0.000 1.212 649 F CB -0.602 38.450 39.000 0.087 0.000 0.975 649 F HN -0.154 nan 8.300 nan 0.000 0.476 650 L N -0.440 120.848 121.223 0.109 0.000 2.056 650 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 650 L C 2.211 178.978 176.870 -0.171 0.000 1.078 650 L CA 1.074 55.908 54.840 -0.009 0.000 0.749 650 L CB -1.296 40.861 42.059 0.163 0.000 0.901 650 L HN 0.245 nan 8.230 nan 0.000 0.433 651 L N -1.383 119.672 121.223 -0.281 0.000 2.141 651 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 651 L C 2.448 179.050 176.870 -0.446 0.000 1.094 651 L CA 1.430 56.047 54.840 -0.371 0.000 0.763 651 L CB -0.678 40.934 42.059 -0.746 0.000 0.908 651 L HN 0.164 nan 8.230 nan 0.000 0.437 652 S N -0.467 114.940 115.700 -0.489 0.000 2.368 652 S HA -0.155 4.315 4.470 -0.001 0.000 0.224 652 S C 1.842 176.036 174.600 -0.676 0.000 1.029 652 S CA 1.160 58.951 58.200 -0.681 0.000 0.988 652 S CB -0.170 62.779 63.200 -0.419 0.000 0.838 652 S HN 0.451 nan 8.310 nan 0.000 0.462 653 K N 0.699 120.799 120.400 -0.500 0.000 2.281 653 K HA -0.086 4.233 4.320 -0.001 0.000 0.203 653 K C 1.836 178.228 176.600 -0.347 0.000 1.046 653 K CA 0.866 56.922 56.287 -0.385 0.000 0.938 653 K CB 0.019 32.304 32.500 -0.357 0.000 0.737 653 K HN 0.291 nan 8.250 nan 0.000 0.458 654 E N 0.655 120.587 120.200 -0.447 0.000 2.021 654 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 654 E C 2.043 178.099 176.600 -0.908 0.000 0.971 654 E CA 0.852 56.894 56.400 -0.597 0.000 0.825 654 E CB -0.380 28.950 29.700 -0.617 0.000 0.788 654 E HN 0.210 nan 8.360 nan 0.000 0.460 655 M N 0.456 119.471 119.600 -0.975 0.000 2.147 655 M HA -0.224 4.255 4.480 -0.001 0.000 0.253 655 M C 1.943 177.942 176.300 -0.503 0.000 1.075 655 M CA 1.811 56.613 55.300 -0.830 0.000 1.085 655 M CB -0.669 31.420 32.600 -0.852 0.000 1.305 655 M HN 0.022 nan 8.290 nan 0.000 0.409 656 F N -0.024 119.656 119.950 -0.451 0.000 2.811 656 F HA 0.148 4.674 4.527 -0.001 0.000 0.301 656 F C 1.054 176.654 175.800 -0.333 0.000 1.151 656 F CA -0.824 56.885 58.000 -0.485 0.000 1.412 656 F CB -1.474 37.151 39.000 -0.626 0.000 1.113 656 F HN 0.163 nan 8.300 nan 0.000 0.579 657 N N 2.843 121.477 118.700 -0.109 0.000 2.431 657 N HA 0.035 4.775 4.740 -0.001 0.000 0.265 657 N C -2.011 173.551 175.510 0.086 0.000 1.184 657 N CA -1.733 51.320 53.050 0.005 0.000 0.943 657 N CB 1.261 39.801 38.487 0.089 0.000 1.080 657 N HN -0.066 nan 8.380 nan 0.000 0.477 658 P HA -0.107 nan 4.420 nan 0.000 0.226 658 P C 0.615 177.969 177.300 0.090 0.000 1.146 658 P CA 0.792 63.909 63.100 0.028 0.000 0.773 658 P CB -0.131 31.551 31.700 -0.030 0.000 0.772 659 Y N -1.444 118.860 120.300 0.008 0.000 2.497 659 Y HA -0.146 4.404 4.550 -0.001 0.000 0.292 659 Y C 1.400 177.198 175.900 -0.170 0.000 1.137 659 Y CA 1.326 59.376 58.100 -0.083 0.000 1.285 659 Y CB -0.535 37.834 38.460 -0.151 0.000 0.991 659 Y HN -0.003 nan 8.280 nan 0.000 0.556 660 Y N -0.704 119.517 120.300 -0.130 0.000 2.511 660 Y HA 0.197 4.747 4.550 -0.000 0.000 0.279 660 Y C 2.023 177.809 175.900 -0.190 0.000 1.157 660 Y CA 0.491 58.460 58.100 -0.217 0.000 1.300 660 Y CB -0.007 38.269 38.460 -0.306 0.000 1.052 660 Y HN 0.162 nan 8.280 nan 0.000 0.529 661 G N 0.227 109.021 108.800 -0.011 0.000 2.155 661 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.257 661 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.257 661 G C 0.863 175.772 174.900 0.016 0.000 0.983 661 G CA 0.780 45.872 45.100 -0.013 0.000 0.676 661 G HN 0.444 nan 8.290 nan 0.000 0.528 662 L N -2.230 119.005 121.223 0.020 0.000 2.253 662 L HA 0.443 4.783 4.340 -0.001 0.000 0.205 662 L C 1.020 177.788 176.870 -0.170 0.000 1.078 662 L CA 0.647 55.417 54.840 -0.116 0.000 0.805 662 L CB 0.015 41.958 42.059 -0.194 0.000 0.963 662 L HN 0.190 nan 8.230 nan 0.000 0.459 663 F N -0.769 119.199 119.950 0.031 0.000 2.629 663 F HA 0.412 4.939 4.527 -0.001 0.000 0.316 663 F C -0.181 175.544 175.800 -0.126 0.000 1.081 663 F CA -0.990 57.001 58.000 -0.015 0.000 0.954 663 F CB 1.771 40.736 39.000 -0.058 0.000 1.337 663 F HN -0.111 nan 8.300 nan 0.000 0.474 664 E N -0.531 119.683 120.200 0.023 0.000 2.446 664 E HA 0.493 4.843 4.350 -0.001 0.000 0.276 664 E C -2.135 174.365 176.600 -0.165 0.000 0.969 664 E CA -1.014 55.323 56.400 -0.104 0.000 0.800 664 E CB 1.908 31.583 29.700 -0.042 0.000 1.341 664 E HN 0.392 nan 8.360 nan 0.000 0.460 665 Y N 0.971 121.254 120.300 -0.028 0.000 2.310 665 Y HA 0.125 4.675 4.550 -0.001 0.000 0.326 665 Y C 1.807 177.666 175.900 -0.069 0.000 1.151 665 Y CA 0.253 58.313 58.100 -0.068 0.000 1.195 665 Y CB 1.886 40.285 38.460 -0.102 0.000 1.210 665 Y HN 0.765 nan 8.280 nan 0.000 0.483 666 S N 1.342 117.104 115.700 0.103 0.000 2.370 666 S HA 0.051 4.521 4.470 -0.001 0.000 0.226 666 S C 0.729 175.337 174.600 0.014 0.000 1.033 666 S CA 0.747 58.972 58.200 0.043 0.000 1.011 666 S CB -0.219 63.005 63.200 0.040 0.000 0.852 666 S HN 0.689 nan 8.310 nan 0.000 0.457 667 A N 0.093 122.897 122.820 -0.027 0.000 2.515 667 A HA 0.669 4.989 4.320 -0.001 0.000 0.296 667 A C 0.925 178.414 177.584 -0.158 0.000 1.094 667 A CA -0.218 51.776 52.037 -0.072 0.000 0.718 667 A CB 0.501 19.449 19.000 -0.087 0.000 1.307 667 A HN 0.068 nan 8.150 nan 0.000 0.408 668 T N 0.562 115.039 114.554 -0.127 0.000 2.759 668 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 668 T C 0.659 175.151 174.700 -0.347 0.000 1.042 668 T CA 2.225 64.221 62.100 -0.175 0.000 1.140 668 T CB -0.407 68.458 68.868 -0.006 0.000 0.864 668 T HN 0.819 nan 8.240 nan 0.000 0.455 669 D N -0.093 120.110 120.400 -0.329 0.000 2.525 669 D HA 0.124 4.763 4.640 -0.001 0.000 0.229 669 D C 0.732 176.527 176.300 -0.841 0.000 1.202 669 D CA -0.228 53.461 54.000 -0.518 0.000 0.828 669 D CB -0.731 39.946 40.800 -0.205 0.000 1.008 669 D HN 0.400 nan 8.370 nan 0.000 0.493 670 N N 0.271 118.459 118.700 -0.854 0.000 2.210 670 N HA -0.075 4.664 4.740 -0.001 0.000 0.203 670 N C -0.179 175.021 175.510 -0.517 0.000 1.175 670 N CA -0.246 52.441 53.050 -0.605 0.000 0.894 670 N CB 0.192 38.533 38.487 -0.243 0.000 1.041 670 N HN 0.017 nan 8.380 nan 0.000 0.506 671 Y N 0.912 121.054 120.300 -0.264 0.000 3.414 671 Y HA -0.269 4.281 4.550 -0.001 0.000 0.214 671 Y C -0.225 175.725 175.900 0.084 0.000 1.153 671 Y CA 0.681 58.631 58.100 -0.250 0.000 1.363 671 Y CB -2.877 35.390 38.460 -0.322 0.000 1.370 671 Y HN 0.033 nan 8.280 nan 0.000 0.605 672 T N -1.578 113.089 114.554 0.188 0.000 2.829 672 T HA 0.763 5.112 4.350 -0.001 0.000 0.280 672 T C -0.106 174.603 174.700 0.015 0.000 0.999 672 T CA -1.147 61.000 62.100 0.078 0.000 0.983 672 T CB 2.163 71.050 68.868 0.031 0.000 0.968 672 T HN 0.257 nan 8.240 nan 0.000 0.446 673 L N 2.696 123.779 121.223 -0.233 0.000 2.418 673 L HA 0.579 4.918 4.340 -0.001 0.000 0.265 673 L C 0.515 177.326 176.870 -0.098 0.000 1.143 673 L CA -0.574 54.083 54.840 -0.304 0.000 0.809 673 L CB 0.647 42.258 42.059 -0.747 0.000 1.124 673 L HN 0.841 nan 8.230 nan 0.000 0.456 674 Q N 1.089 120.922 119.800 0.054 0.000 2.462 674 Q HA 0.576 4.916 4.340 -0.001 0.000 0.285 674 Q C -1.165 174.917 176.000 0.137 0.000 1.035 674 Q CA -0.942 54.925 55.803 0.107 0.000 0.799 674 Q CB 1.889 30.660 28.738 0.056 0.000 1.452 674 Q HN 0.434 nan 8.270 nan 0.000 0.404 675 I N 2.147 122.736 120.570 0.031 0.000 2.618 675 I HA -0.004 4.166 4.170 -0.001 0.000 0.284 675 I C 0.490 176.524 176.117 -0.139 0.000 1.146 675 I CA 0.006 61.187 61.300 -0.199 0.000 1.425 675 I CB 0.235 38.080 38.000 -0.258 0.000 1.383 675 I HN 0.700 nan 8.210 nan 0.000 0.562 676 N N 8.167 126.794 118.700 -0.122 0.000 2.442 676 N HA 0.097 4.836 4.740 -0.001 0.000 0.265 676 N C -1.881 173.572 175.510 -0.094 0.000 1.138 676 N CA -1.358 51.639 53.050 -0.088 0.000 0.956 676 N CB 1.352 39.807 38.487 -0.054 0.000 1.067 676 N HN 0.286 nan 8.380 nan 0.000 0.474 677 P HA -0.114 nan 4.420 nan 0.000 0.217 677 P C -0.355 176.882 177.300 -0.105 0.000 1.148 677 P CA 1.488 64.490 63.100 -0.163 0.000 0.828 677 P CB 0.115 31.669 31.700 -0.243 0.000 0.783 678 N N -1.576 117.054 118.700 -0.118 0.000 2.327 678 N HA 0.035 4.774 4.740 -0.001 0.000 0.231 678 N C 1.149 176.658 175.510 -0.002 0.000 1.130 678 N CA -0.040 52.955 53.050 -0.092 0.000 0.845 678 N CB -0.043 38.299 38.487 -0.240 0.000 1.073 678 N HN 0.128 nan 8.380 nan 0.000 0.496 679 S N -0.706 115.051 115.700 0.095 0.000 2.419 679 S HA -0.126 4.344 4.470 -0.001 0.000 0.235 679 S C 2.030 176.692 174.600 0.104 0.000 1.019 679 S CA 1.092 59.428 58.200 0.226 0.000 0.982 679 S CB -0.440 63.093 63.200 0.555 0.000 0.789 679 S HN 0.421 nan 8.310 nan 0.000 0.490 680 G N 1.235 109.968 108.800 -0.111 0.000 2.623 680 G HA2 0.222 4.182 3.960 -0.001 0.000 0.214 680 G HA3 0.222 4.182 3.960 -0.001 0.000 0.214 680 G C 1.263 176.032 174.900 -0.219 0.000 1.138 680 G CA 0.309 45.040 45.100 -0.615 0.000 0.794 680 G HN 0.561 nan 8.290 nan 0.000 0.535 681 L N -0.232 120.969 121.223 -0.036 0.000 2.529 681 L HA 0.150 4.489 4.340 -0.001 0.000 0.223 681 L C 2.066 178.997 176.870 0.102 0.000 1.113 681 L CA -0.086 54.796 54.840 0.070 0.000 0.861 681 L CB -0.066 42.126 42.059 0.221 0.000 1.012 681 L HN 0.171 nan 8.230 nan 0.000 0.461 682 C N -1.187 118.159 119.300 0.076 0.000 2.535 682 C HA 0.195 4.654 4.460 -0.001 0.000 0.310 682 C C 1.066 176.062 174.990 0.010 0.000 1.344 682 C CA -0.147 58.908 59.018 0.061 0.000 1.831 682 C CB -0.383 27.392 27.740 0.057 0.000 2.284 682 C HN 0.436 nan 8.230 nan 0.000 0.523 683 N N 0.730 119.435 118.700 0.009 0.000 2.410 683 N HA 0.139 4.878 4.740 -0.001 0.000 0.287 683 N C 0.150 175.676 175.510 0.027 0.000 1.044 683 N CA -0.069 53.012 53.050 0.052 0.000 0.881 683 N CB 1.374 39.939 38.487 0.130 0.000 1.405 683 N HN 0.316 nan 8.380 nan 0.000 0.490 684 E N 1.413 121.643 120.200 0.050 0.000 2.160 684 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 684 E C -0.420 176.248 176.600 0.113 0.000 0.991 684 E CA 1.241 57.665 56.400 0.041 0.000 0.810 684 E CB 0.334 30.064 29.700 0.049 0.000 0.742 684 E HN 0.514 nan 8.360 nan 0.000 0.466 685 D N -1.071 119.447 120.400 0.197 0.000 2.643 685 D HA 0.021 4.661 4.640 -0.001 0.000 0.244 685 D C 0.747 177.280 176.300 0.389 0.000 1.257 685 D CA -0.019 54.122 54.000 0.235 0.000 0.831 685 D CB -0.096 40.762 40.800 0.096 0.000 1.043 685 D HN 0.537 nan 8.370 nan 0.000 0.488 686 H N -0.352 118.875 119.070 0.261 0.000 2.319 686 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 686 H C 1.922 177.509 175.328 0.430 0.000 1.097 686 H CA 0.715 56.970 56.048 0.344 0.000 1.285 686 H CB -0.233 29.736 29.762 0.345 0.000 1.368 686 H HN 0.094 nan 8.280 nan 0.000 0.495 687 L N 0.543 121.860 121.223 0.157 0.000 2.187 687 L HA -0.191 4.149 4.340 -0.001 0.000 0.213 687 L C 2.878 179.878 176.870 0.217 0.000 1.100 687 L CA 1.137 56.033 54.840 0.093 0.000 0.765 687 L CB -0.530 41.527 42.059 -0.004 0.000 0.904 687 L HN 0.427 nan 8.230 nan 0.000 0.437 688 S N -0.588 115.218 115.700 0.176 0.000 2.335 688 S HA -0.178 4.292 4.470 -0.001 0.000 0.217 688 S C 2.020 176.731 174.600 0.183 0.000 1.032 688 S CA 0.957 59.227 58.200 0.116 0.000 0.985 688 S CB -0.342 62.850 63.200 -0.013 0.000 0.896 688 S HN 0.370 nan 8.310 nan 0.000 0.445 689 Y N 0.205 120.619 120.300 0.190 0.000 2.193 689 Y HA -0.163 4.387 4.550 -0.001 0.000 0.285 689 Y C 2.105 178.167 175.900 0.270 0.000 1.166 689 Y CA 1.635 59.831 58.100 0.160 0.000 1.181 689 Y CB -0.403 38.044 38.460 -0.022 0.000 0.976 689 Y HN 0.293 nan 8.280 nan 0.000 0.520 690 F N -0.723 119.467 119.950 0.400 0.000 2.186 690 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 690 F C 2.392 178.380 175.800 0.314 0.000 1.090 690 F CA 1.550 59.760 58.000 0.349 0.000 1.307 690 F CB -0.918 38.195 39.000 0.189 0.000 1.019 690 F HN -0.161 nan 8.300 nan 0.000 0.489 691 T N -0.260 114.543 114.554 0.415 0.000 3.118 691 T HA -0.103 4.247 4.350 -0.001 0.000 0.260 691 T C 1.525 176.384 174.700 0.266 0.000 1.139 691 T CA 0.493 62.749 62.100 0.260 0.000 1.085 691 T CB -0.394 68.587 68.868 0.188 0.000 0.934 691 T HN 0.213 nan 8.240 nan 0.000 0.518 692 F N 1.747 121.834 119.950 0.228 0.000 2.188 692 F HA 0.172 4.699 4.527 -0.000 0.000 0.289 692 F C 1.767 177.708 175.800 0.235 0.000 1.082 692 F CA 0.346 58.481 58.000 0.226 0.000 1.282 692 F CB -0.398 38.800 39.000 0.330 0.000 1.060 692 F HN -0.020 nan 8.300 nan 0.000 0.493 693 I N 1.200 121.752 120.570 -0.031 0.000 2.264 693 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 693 I C 2.698 178.836 176.117 0.036 0.000 1.111 693 I CA 1.618 62.910 61.300 -0.013 0.000 1.382 693 I CB -2.298 36.017 38.000 0.525 0.000 1.060 693 I HN 0.355 nan 8.210 nan 0.000 0.418 694 G N 0.570 109.328 108.800 -0.071 0.000 2.421 694 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 694 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 694 G C 1.892 176.679 174.900 -0.189 0.000 1.171 694 G CA 0.705 45.462 45.100 -0.572 0.000 0.775 694 G HN 0.218 nan 8.290 nan 0.000 0.543 695 R N -0.079 120.361 120.500 -0.099 0.000 2.096 695 R HA -0.069 4.271 4.340 -0.001 0.000 0.240 695 R C 2.759 179.040 176.300 -0.031 0.000 1.139 695 R CA 1.470 57.540 56.100 -0.050 0.000 0.952 695 R CB -0.845 29.481 30.300 0.043 0.000 0.854 695 R HN 0.258 nan 8.270 nan 0.000 0.436 696 V N 0.293 120.145 119.914 -0.103 0.000 2.261 696 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 696 V C 2.297 178.486 176.094 0.157 0.000 1.047 696 V CA 2.015 64.312 62.300 -0.006 0.000 1.015 696 V CB -0.933 30.718 31.823 -0.286 0.000 0.642 696 V HN 0.538 nan 8.190 nan 0.000 0.446 697 A N 0.386 123.307 122.820 0.168 0.000 1.978 697 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 697 A C 2.368 180.122 177.584 0.285 0.000 1.170 697 A CA 2.048 54.286 52.037 0.335 0.000 0.636 697 A CB -1.119 18.226 19.000 0.575 0.000 0.810 697 A HN 0.553 nan 8.150 nan 0.000 0.448 698 G N -0.511 108.326 108.800 0.061 0.000 2.394 698 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.214 698 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.214 698 G C 1.400 176.305 174.900 0.010 0.000 1.176 698 G CA 0.962 45.883 45.100 -0.299 0.000 0.786 698 G HN 0.373 nan 8.290 nan 0.000 0.533 699 L N 1.604 122.905 121.223 0.129 0.000 2.081 699 L HA 0.012 4.352 4.340 -0.001 0.000 0.212 699 L C 3.106 180.264 176.870 0.480 0.000 1.080 699 L CA 1.826 56.872 54.840 0.342 0.000 0.754 699 L CB -0.966 41.317 42.059 0.374 0.000 0.893 699 L HN 0.283 nan 8.230 nan 0.000 0.433 700 A N -1.465 121.515 122.820 0.266 0.000 1.851 700 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 700 A C 2.341 179.946 177.584 0.034 0.000 1.195 700 A CA 2.138 54.071 52.037 -0.174 0.000 0.622 700 A CB -1.129 17.704 19.000 -0.278 0.000 0.831 700 A HN 0.236 nan 8.150 nan 0.000 0.444 701 V N -1.337 118.670 119.914 0.155 0.000 2.490 701 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 701 V C 2.246 178.517 176.094 0.295 0.000 1.061 701 V CA 1.994 64.435 62.300 0.236 0.000 1.064 701 V CB -0.816 31.183 31.823 0.294 0.000 0.670 701 V HN 0.606 nan 8.190 nan 0.000 0.461 702 F N 0.934 120.954 119.950 0.117 0.000 2.134 702 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 702 F C 2.067 177.827 175.800 -0.067 0.000 1.097 702 F CA 2.101 60.094 58.000 -0.012 0.000 1.264 702 F CB -0.187 38.765 39.000 -0.080 0.000 1.001 702 F HN 0.345 nan 8.300 nan 0.000 0.479 703 H N -0.586 118.606 119.070 0.203 0.000 2.517 703 H HA 0.337 4.893 4.556 -0.000 0.000 0.282 703 H C 1.306 176.695 175.328 0.101 0.000 1.023 703 H CA 0.264 56.393 56.048 0.135 0.000 1.169 703 H CB -0.207 29.725 29.762 0.283 0.000 1.454 703 H HN 0.242 nan 8.280 nan 0.000 0.556 704 G N 1.169 110.087 108.800 0.197 0.000 2.338 704 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.296 704 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.296 704 G C -0.203 174.750 174.900 0.087 0.000 1.040 704 G CA 0.183 45.393 45.100 0.184 0.000 1.004 704 G HN 0.304 nan 8.290 nan 0.000 0.509 705 K N -1.010 119.368 120.400 -0.036 0.000 2.375 705 K HA 0.799 5.119 4.320 -0.001 0.000 0.249 705 K C 0.492 176.912 176.600 -0.301 0.000 0.942 705 K CA -0.738 55.437 56.287 -0.186 0.000 0.806 705 K CB 1.496 33.763 32.500 -0.388 0.000 1.227 705 K HN 0.191 nan 8.250 nan 0.000 0.430 706 L N 2.395 123.499 121.223 -0.200 0.000 2.387 706 L HA 0.525 4.865 4.340 -0.001 0.000 0.266 706 L C -0.236 176.551 176.870 -0.138 0.000 1.059 706 L CA -0.964 53.789 54.840 -0.145 0.000 0.801 706 L CB 0.543 42.561 42.059 -0.069 0.000 1.223 706 L HN 0.300 nan 8.230 nan 0.000 0.456 707 L N 0.567 121.748 121.223 -0.070 0.000 2.360 707 L HA 0.286 4.625 4.340 -0.001 0.000 0.271 707 L C -0.392 176.456 176.870 -0.037 0.000 1.057 707 L CA -0.384 54.469 54.840 0.020 0.000 0.803 707 L CB 1.442 43.598 42.059 0.163 0.000 1.207 707 L HN 0.570 nan 8.230 nan 0.000 0.445 708 D N 1.723 122.116 120.400 -0.011 0.000 2.638 708 D HA 0.497 5.136 4.640 -0.001 0.000 0.245 708 D C -0.253 175.987 176.300 -0.100 0.000 1.176 708 D CA 0.091 54.047 54.000 -0.074 0.000 0.996 708 D CB 0.303 41.013 40.800 -0.150 0.000 1.012 708 D HN 0.648 nan 8.370 nan 0.000 0.515 709 G N 0.677 109.296 108.800 -0.303 0.000 2.404 709 G HA2 0.349 4.309 3.960 -0.001 0.000 0.298 709 G HA3 0.349 4.309 3.960 -0.001 0.000 0.298 709 G C -1.572 172.860 174.900 -0.779 0.000 1.577 709 G CA -0.919 43.918 45.100 -0.438 0.000 0.847 709 G HN 0.094 nan 8.290 nan 0.000 0.598 710 F N -0.166 119.500 119.950 -0.474 0.000 2.492 710 F HA 0.807 5.334 4.527 -0.001 0.000 0.327 710 F C 0.075 175.544 175.800 -0.551 0.000 1.079 710 F CA -0.570 57.232 58.000 -0.330 0.000 0.967 710 F CB 1.985 40.927 39.000 -0.096 0.000 1.169 710 F HN 0.358 nan 8.300 nan 0.000 0.472 711 F N 2.114 121.972 119.950 -0.153 0.000 2.497 711 F HA 0.558 5.084 4.527 -0.001 0.000 0.331 711 F C 0.525 176.182 175.800 -0.239 0.000 1.060 711 F CA -1.325 56.395 58.000 -0.466 0.000 0.989 711 F CB 0.942 39.309 39.000 -1.054 0.000 1.245 711 F HN 0.280 nan 8.300 nan 0.000 0.486 712 I N -0.592 119.964 120.570 -0.023 0.000 3.060 712 I HA 0.292 4.461 4.170 -0.001 0.000 0.285 712 I C 1.489 177.575 176.117 -0.053 0.000 1.190 712 I CA -0.682 60.598 61.300 -0.034 0.000 1.363 712 I CB 0.608 38.564 38.000 -0.074 0.000 1.396 712 I HN 0.673 nan 8.210 nan 0.000 0.607 713 R N 3.188 123.661 120.500 -0.044 0.000 2.097 713 R HA -0.079 4.261 4.340 -0.001 0.000 0.236 713 R C -0.825 175.425 176.300 -0.083 0.000 1.135 713 R CA 2.363 58.465 56.100 0.003 0.000 0.934 713 R CB -1.812 28.450 30.300 -0.063 0.000 0.846 713 R HN 0.602 nan 8.270 nan 0.000 0.431 714 P HA -0.197 nan 4.420 nan 0.000 0.218 714 P C 0.885 178.060 177.300 -0.208 0.000 1.150 714 P CA 1.346 64.288 63.100 -0.263 0.000 0.841 714 P CB -0.204 31.218 31.700 -0.464 0.000 0.784 715 F N -1.332 118.390 119.950 -0.380 0.000 2.102 715 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 715 F C 1.990 177.477 175.800 -0.522 0.000 1.105 715 F CA 1.565 59.250 58.000 -0.526 0.000 1.239 715 F CB -0.723 37.844 39.000 -0.722 0.000 0.991 715 F HN -0.117 nan 8.300 nan 0.000 0.474 716 Y N 0.505 120.777 120.300 -0.046 0.000 2.421 716 Y HA -0.113 4.436 4.550 -0.000 0.000 0.292 716 Y C 2.161 177.967 175.900 -0.157 0.000 1.136 716 Y CA 1.140 59.178 58.100 -0.104 0.000 1.255 716 Y CB -0.809 37.644 38.460 -0.012 0.000 0.991 716 Y HN 0.072 nan 8.280 nan 0.000 0.552 717 K N -0.781 119.595 120.400 -0.041 0.000 2.365 717 K HA 0.020 4.340 4.320 -0.001 0.000 0.197 717 K C 1.730 178.248 176.600 -0.137 0.000 1.042 717 K CA 0.569 56.817 56.287 -0.065 0.000 0.987 717 K CB -0.045 32.418 32.500 -0.063 0.000 0.779 717 K HN 0.331 nan 8.250 nan 0.000 0.484 718 M N -0.019 119.428 119.600 -0.254 0.000 2.506 718 M HA 0.016 4.495 4.480 -0.001 0.000 0.260 718 M C 1.852 177.988 176.300 -0.273 0.000 1.104 718 M CA 1.101 56.233 55.300 -0.280 0.000 1.112 718 M CB 0.080 32.449 32.600 -0.385 0.000 1.401 718 M HN 0.180 nan 8.290 nan 0.000 0.473 719 M N -0.232 119.188 119.600 -0.300 0.000 2.191 719 M HA -0.074 4.406 4.480 -0.001 0.000 0.262 719 M C 1.854 178.100 176.300 -0.090 0.000 1.083 719 M CA 1.262 56.425 55.300 -0.228 0.000 1.154 719 M CB -0.255 32.184 32.600 -0.269 0.000 1.344 719 M HN 0.197 nan 8.290 nan 0.000 0.431 720 L N 0.373 121.565 121.223 -0.052 0.000 2.450 720 L HA -0.045 4.295 4.340 -0.001 0.000 0.224 720 L C 0.871 177.738 176.870 -0.005 0.000 1.149 720 L CA 0.558 55.402 54.840 0.006 0.000 0.816 720 L CB -1.226 40.849 42.059 0.028 0.000 0.932 720 L HN 0.696 nan 8.230 nan 0.000 0.449 721 G N 1.122 109.898 108.800 -0.039 0.000 2.326 721 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.286 721 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.286 721 G C -0.042 174.843 174.900 -0.024 0.000 1.096 721 G CA 0.093 45.174 45.100 -0.033 0.000 1.003 721 G HN 0.398 nan 8.290 nan 0.000 0.503 722 K N -0.763 119.616 120.400 -0.035 0.000 2.313 722 K HA 0.585 4.904 4.320 -0.001 0.000 0.235 722 K C 0.445 177.027 176.600 -0.029 0.000 1.035 722 K CA -0.923 55.350 56.287 -0.023 0.000 0.868 722 K CB 1.402 33.892 32.500 -0.016 0.000 1.232 722 K HN 0.301 nan 8.250 nan 0.000 0.459 723 Q N 0.812 120.603 119.800 -0.015 0.000 2.260 723 Q HA 0.318 4.658 4.340 -0.001 0.000 0.242 723 Q C -0.496 175.496 176.000 -0.013 0.000 0.932 723 Q CA -0.689 55.108 55.803 -0.010 0.000 0.891 723 Q CB 0.939 29.681 28.738 0.007 0.000 1.222 723 Q HN 0.258 nan 8.270 nan 0.000 0.453 724 I N 2.674 123.241 120.570 -0.005 0.000 2.304 724 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 724 I C 0.683 176.826 176.117 0.045 0.000 1.018 724 I CA -0.012 61.286 61.300 -0.002 0.000 1.260 724 I CB 0.175 38.183 38.000 0.014 0.000 1.390 724 I HN 0.679 nan 8.210 nan 0.000 0.475 725 T N 2.685 117.264 114.554 0.043 0.000 2.922 725 T HA 0.411 4.761 4.350 -0.001 0.000 0.281 725 T C 1.006 175.780 174.700 0.122 0.000 1.005 725 T CA -0.724 61.422 62.100 0.077 0.000 0.982 725 T CB 1.539 70.443 68.868 0.060 0.000 1.158 725 T HN 0.336 nan 8.240 nan 0.000 0.566 726 L N 0.966 122.281 121.223 0.152 0.000 2.083 726 L HA 0.060 4.400 4.340 -0.001 0.000 0.209 726 L C 2.150 179.190 176.870 0.283 0.000 1.083 726 L CA 1.799 56.775 54.840 0.227 0.000 0.752 726 L CB -1.427 40.758 42.059 0.210 0.000 0.899 726 L HN 0.778 nan 8.230 nan 0.000 0.433 727 N N -0.508 118.315 118.700 0.205 0.000 2.205 727 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 727 N C 0.967 176.458 175.510 -0.032 0.000 1.015 727 N CA 1.091 54.213 53.050 0.120 0.000 0.862 727 N CB -0.086 38.444 38.487 0.071 0.000 0.986 727 N HN 0.473 nan 8.380 nan 0.000 0.429 728 D N 0.448 120.842 120.400 -0.010 0.000 2.351 728 D HA -0.136 4.503 4.640 -0.001 0.000 0.216 728 D C 1.541 177.752 176.300 -0.147 0.000 0.968 728 D CA 0.609 54.547 54.000 -0.105 0.000 0.899 728 D CB 0.012 40.731 40.800 -0.136 0.000 0.907 728 D HN 0.425 nan 8.370 nan 0.000 0.514 729 M N 0.178 119.787 119.600 0.016 0.000 2.514 729 M HA -0.041 4.439 4.480 -0.001 0.000 0.258 729 M C 1.849 178.159 176.300 0.017 0.000 1.119 729 M CA 0.531 55.902 55.300 0.118 0.000 1.111 729 M CB 0.374 33.219 32.600 0.409 0.000 1.390 729 M HN -0.183 nan 8.290 nan 0.000 0.475 730 E N 0.209 120.238 120.200 -0.284 0.000 2.097 730 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 730 E C 1.766 178.249 176.600 -0.195 0.000 1.000 730 E CA 2.093 58.178 56.400 -0.527 0.000 0.804 730 E CB 0.049 29.139 29.700 -1.018 0.000 0.740 730 E HN 0.655 nan 8.360 nan 0.000 0.454 731 S N -0.370 115.235 115.700 -0.158 0.000 2.345 731 S HA -0.119 4.351 4.470 -0.001 0.000 0.219 731 S C 2.148 176.718 174.600 -0.050 0.000 1.031 731 S CA 1.179 59.324 58.200 -0.092 0.000 0.984 731 S CB -0.673 62.474 63.200 -0.090 0.000 0.874 731 S HN 0.170 nan 8.310 nan 0.000 0.451 732 V N 2.413 122.297 119.914 -0.051 0.000 2.282 732 V HA -0.085 4.034 4.120 -0.001 0.000 0.249 732 V C 0.896 177.020 176.094 0.049 0.000 1.057 732 V CA 2.192 64.491 62.300 -0.001 0.000 1.032 732 V CB -1.032 30.807 31.823 0.027 0.000 0.645 732 V HN 0.817 nan 8.190 nan 0.000 0.447 733 D N -2.074 118.381 120.400 0.092 0.000 2.452 733 D HA 0.180 4.819 4.640 -0.001 0.000 0.226 733 D C 0.819 177.229 176.300 0.183 0.000 1.366 733 D CA 0.443 54.518 54.000 0.124 0.000 0.986 733 D CB 1.307 42.200 40.800 0.155 0.000 1.420 733 D HN 0.096 nan 8.370 nan 0.000 0.583 734 S N 2.743 118.529 115.700 0.142 0.000 2.399 734 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 734 S C 1.494 176.246 174.600 0.254 0.000 1.022 734 S CA 0.915 59.234 58.200 0.199 0.000 0.983 734 S CB -0.134 63.142 63.200 0.127 0.000 0.803 734 S HN 0.566 nan 8.310 nan 0.000 0.480 735 E N -0.165 120.145 120.200 0.183 0.000 2.072 735 E HA -0.034 4.316 4.350 -0.001 0.000 0.190 735 E C 1.796 178.490 176.600 0.157 0.000 0.982 735 E CA 0.967 57.448 56.400 0.134 0.000 0.803 735 E CB -0.253 29.491 29.700 0.073 0.000 0.755 735 E HN 0.634 nan 8.360 nan 0.000 0.453 736 Y N -0.183 120.182 120.300 0.108 0.000 2.200 736 Y HA -0.285 4.265 4.550 -0.001 0.000 0.290 736 Y C 2.106 178.090 175.900 0.141 0.000 1.137 736 Y CA 1.621 59.783 58.100 0.103 0.000 1.163 736 Y CB -0.410 38.116 38.460 0.109 0.000 0.988 736 Y HN 0.147 nan 8.280 nan 0.000 0.518 737 Y N 1.296 121.782 120.300 0.309 0.000 2.053 737 Y HA -0.360 4.190 4.550 -0.000 0.000 0.277 737 Y C 2.232 178.239 175.900 0.178 0.000 1.159 737 Y CA 2.374 60.611 58.100 0.228 0.000 1.125 737 Y CB -0.996 37.561 38.460 0.162 0.000 0.969 737 Y HN 0.115 nan 8.280 nan 0.000 0.492 738 N N -0.006 118.672 118.700 -0.037 0.000 2.149 738 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 738 N C 1.979 177.458 175.510 -0.052 0.000 1.019 738 N CA 1.608 54.575 53.050 -0.137 0.000 0.857 738 N CB -0.486 38.029 38.487 0.047 0.000 0.997 738 N HN 0.400 nan 8.380 nan 0.000 0.426 739 S N 1.354 117.043 115.700 -0.019 0.000 2.348 739 S HA 0.018 4.487 4.470 -0.001 0.000 0.221 739 S C 2.210 176.854 174.600 0.073 0.000 1.033 739 S CA 0.618 58.812 58.200 -0.010 0.000 1.010 739 S CB -0.274 62.844 63.200 -0.136 0.000 0.891 739 S HN 0.234 nan 8.310 nan 0.000 0.442 740 L N 1.249 122.502 121.223 0.051 0.000 2.012 740 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 740 L C 2.734 179.629 176.870 0.042 0.000 1.073 740 L CA 1.133 56.032 54.840 0.098 0.000 0.748 740 L CB -0.503 41.646 42.059 0.151 0.000 0.891 740 L HN 0.175 nan 8.230 nan 0.000 0.431 741 K N -0.385 119.952 120.400 -0.104 0.000 2.103 741 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 741 K C 1.914 178.496 176.600 -0.030 0.000 1.048 741 K CA 1.682 57.873 56.287 -0.161 0.000 0.930 741 K CB -0.529 31.701 32.500 -0.450 0.000 0.716 741 K HN 0.380 nan 8.250 nan 0.000 0.444 742 W N 1.447 122.673 121.300 -0.123 0.000 2.354 742 W HA -0.161 4.498 4.660 -0.001 0.000 0.315 742 W C 1.870 178.356 176.519 -0.054 0.000 1.206 742 W CA 1.642 58.941 57.345 -0.077 0.000 1.290 742 W CB -0.390 29.027 29.460 -0.071 0.000 1.152 742 W HN -0.038 nan 8.180 nan 0.000 0.489 743 I N 0.320 121.037 120.570 0.244 0.000 2.118 743 I HA -0.356 3.814 4.170 -0.001 0.000 0.241 743 I C 2.443 178.495 176.117 -0.108 0.000 1.070 743 I CA 1.683 63.029 61.300 0.077 0.000 1.327 743 I CB -1.057 37.044 38.000 0.167 0.000 1.034 743 I HN 0.083 nan 8.210 nan 0.000 0.405 744 L N 0.668 121.861 121.223 -0.051 0.000 2.127 744 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 744 L C 2.270 179.060 176.870 -0.132 0.000 1.089 744 L CA 1.922 56.726 54.840 -0.060 0.000 0.757 744 L CB -0.586 41.462 42.059 -0.019 0.000 0.899 744 L HN 0.194 nan 8.230 nan 0.000 0.434 745 E N 0.141 120.208 120.200 -0.221 0.000 2.385 745 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 745 E C -0.030 176.347 176.600 -0.371 0.000 1.013 745 E CA 0.309 56.551 56.400 -0.262 0.000 0.866 745 E CB 0.010 29.561 29.700 -0.248 0.000 0.832 745 E HN 0.760 nan 8.360 nan 0.000 0.500 746 N N -0.005 118.362 118.700 -0.557 0.000 3.039 746 N HA 0.089 4.829 4.740 -0.001 0.000 0.257 746 N C -1.031 174.197 175.510 -0.470 0.000 1.497 746 N CA -0.732 51.985 53.050 -0.554 0.000 0.861 746 N CB 0.932 38.979 38.487 -0.734 0.000 1.479 746 N HN -0.243 nan 8.380 nan 0.000 0.547 747 D N 1.648 121.869 120.400 -0.298 0.000 2.401 747 D HA 0.087 4.727 4.640 -0.001 0.000 0.254 747 D C -1.590 174.675 176.300 -0.058 0.000 1.192 747 D CA -0.900 53.013 54.000 -0.146 0.000 0.885 747 D CB 0.868 41.624 40.800 -0.073 0.000 1.147 747 D HN 0.292 nan 8.370 nan 0.000 0.478 748 P HA 0.090 nan 4.420 nan 0.000 0.254 748 P C 0.819 178.134 177.300 0.025 0.000 1.494 748 P CA -0.135 63.010 63.100 0.075 0.000 0.961 748 P CB 0.447 32.150 31.700 0.005 0.000 1.493 749 T N 0.955 115.520 114.554 0.017 0.000 2.777 749 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 749 T C 1.539 176.242 174.700 0.005 0.000 1.040 749 T CA 1.501 63.600 62.100 -0.000 0.000 1.141 749 T CB -0.269 68.599 68.868 -0.000 0.000 0.868 749 T HN 0.330 nan 8.240 nan 0.000 0.444 750 E N 1.723 121.941 120.200 0.030 0.000 2.502 750 E HA 0.012 4.362 4.350 -0.001 0.000 0.194 750 E C 1.644 178.243 176.600 -0.001 0.000 1.062 750 E CA 0.269 56.678 56.400 0.016 0.000 0.867 750 E CB -0.466 29.250 29.700 0.026 0.000 0.888 750 E HN 0.479 nan 8.360 nan 0.000 0.510 751 L N 0.650 121.874 121.223 0.002 0.000 2.492 751 L HA 0.012 4.352 4.340 -0.001 0.000 0.223 751 L C 0.010 176.845 176.870 -0.057 0.000 1.132 751 L CA 0.269 55.087 54.840 -0.037 0.000 0.850 751 L CB -0.489 41.556 42.059 -0.024 0.000 0.966 751 L HN -0.059 nan 8.230 nan 0.000 0.454 752 D N 1.670 122.039 120.400 -0.051 0.000 2.735 752 D HA -0.168 4.472 4.640 -0.001 0.000 0.235 752 D C -0.254 176.000 176.300 -0.077 0.000 1.175 752 D CA 0.864 54.830 54.000 -0.056 0.000 0.683 752 D CB -0.895 39.880 40.800 -0.042 0.000 1.008 752 D HN 0.250 nan 8.370 nan 0.000 0.416 753 L N -0.328 120.822 121.223 -0.122 0.000 2.358 753 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 753 L C 0.770 177.540 176.870 -0.167 0.000 1.032 753 L CA -0.846 53.894 54.840 -0.166 0.000 0.805 753 L CB 1.124 43.007 42.059 -0.293 0.000 1.253 753 L HN -0.082 nan 8.230 nan 0.000 0.452 754 M N 0.073 119.596 119.600 -0.128 0.000 2.691 754 M HA 0.320 4.799 4.480 -0.001 0.000 0.293 754 M C -0.588 175.703 176.300 -0.015 0.000 1.259 754 M CA -0.378 54.902 55.300 -0.035 0.000 0.827 754 M CB 1.474 34.089 32.600 0.025 0.000 1.753 754 M HN 0.269 nan 8.290 nan 0.000 0.465 755 F N 1.941 121.919 119.950 0.046 0.000 2.798 755 F HA 0.178 4.704 4.527 -0.001 0.000 0.324 755 F C 0.601 176.443 175.800 0.070 0.000 1.210 755 F CA -0.101 57.982 58.000 0.138 0.000 1.379 755 F CB -0.170 38.887 39.000 0.096 0.000 1.368 755 F HN 0.533 nan 8.300 nan 0.000 0.565 756 C N -0.333 119.038 119.300 0.119 0.000 2.994 756 C HA 0.817 5.277 4.460 -0.001 0.000 0.304 756 C C -0.899 174.039 174.990 -0.087 0.000 1.273 756 C CA -1.212 57.809 59.018 0.004 0.000 1.537 756 C CB 1.766 29.513 27.740 0.011 0.000 2.001 756 C HN 0.238 nan 8.230 nan 0.000 0.471 757 I N 1.802 122.237 120.570 -0.225 0.000 2.686 757 I HA 0.450 4.620 4.170 -0.001 0.000 0.295 757 I C -1.131 174.825 176.117 -0.268 0.000 1.114 757 I CA 0.010 61.112 61.300 -0.330 0.000 1.038 757 I CB 2.047 39.617 38.000 -0.716 0.000 1.238 757 I HN 0.845 nan 8.210 nan 0.000 0.420 758 D N 5.602 125.913 120.400 -0.149 0.000 2.312 758 D HA 0.253 4.892 4.640 -0.001 0.000 0.252 758 D C -0.183 176.124 176.300 0.011 0.000 1.150 758 D CA 0.329 54.308 54.000 -0.036 0.000 0.870 758 D CB 0.992 41.796 40.800 0.006 0.000 1.153 758 D HN 0.435 nan 8.370 nan 0.000 0.457 759 E N 2.169 122.430 120.200 0.103 0.000 2.241 759 E HA 0.233 4.583 4.350 -0.001 0.000 0.263 759 E C -1.274 175.434 176.600 0.180 0.000 0.882 759 E CA -0.647 55.880 56.400 0.211 0.000 0.769 759 E CB 1.372 31.264 29.700 0.319 0.000 1.185 759 E HN 0.277 nan 8.360 nan 0.000 0.415 760 E N 4.249 124.532 120.200 0.139 0.000 2.114 760 E HA 0.248 4.597 4.350 -0.001 0.000 0.266 760 E C -1.421 175.193 176.600 0.023 0.000 0.896 760 E CA -0.684 55.785 56.400 0.114 0.000 0.750 760 E CB 0.643 30.404 29.700 0.102 0.000 1.121 760 E HN 0.527 nan 8.360 nan 0.000 0.413 761 N N 2.825 121.520 118.700 -0.008 0.000 2.238 761 N HA 0.365 5.105 4.740 -0.001 0.000 0.302 761 N C -1.065 174.437 175.510 -0.012 0.000 1.072 761 N CA -0.824 52.118 53.050 -0.180 0.000 0.792 761 N CB 0.533 38.814 38.487 -0.344 0.000 1.425 761 N HN 0.372 nan 8.380 nan 0.000 0.478 762 F N 0.705 120.674 119.950 0.032 0.000 2.969 762 F HA -0.090 4.436 4.527 -0.001 0.000 0.273 762 F C 1.559 177.398 175.800 0.066 0.000 0.986 762 F CA 0.830 58.855 58.000 0.042 0.000 0.926 762 F CB -2.013 37.012 39.000 0.042 0.000 0.887 762 F HN 1.033 nan 8.300 nan 0.000 0.816 763 G N 0.630 109.546 108.800 0.194 0.000 2.402 763 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.300 763 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.300 763 G C 0.061 175.054 174.900 0.155 0.000 0.987 763 G CA 0.841 46.028 45.100 0.146 0.000 0.881 763 G HN 0.923 nan 8.290 nan 0.000 0.512 764 Q N -0.061 119.863 119.800 0.206 0.000 2.414 764 Q HA 0.550 4.889 4.340 -0.001 0.000 0.256 764 Q C -0.237 175.943 176.000 0.300 0.000 0.974 764 Q CA -0.319 55.617 55.803 0.222 0.000 0.723 764 Q CB 1.156 30.068 28.738 0.289 0.000 1.281 764 Q HN 0.138 nan 8.270 nan 0.000 0.470 765 T N 4.323 118.988 114.554 0.183 0.000 2.761 765 T HA 0.410 4.760 4.350 -0.001 0.000 0.296 765 T C -0.853 173.964 174.700 0.195 0.000 0.934 765 T CA 0.324 62.544 62.100 0.200 0.000 1.091 765 T CB -0.063 68.868 68.868 0.104 0.000 0.896 765 T HN 0.441 nan 8.240 nan 0.000 0.515 766 Y N 2.353 122.679 120.300 0.043 0.000 2.618 766 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 766 Y C 0.486 176.392 175.900 0.010 0.000 1.168 766 Y CA -1.215 56.905 58.100 0.034 0.000 1.269 766 Y CB 1.261 39.751 38.460 0.050 0.000 1.388 766 Y HN 0.490 nan 8.280 nan 0.000 0.528 767 Q N 1.440 121.350 119.800 0.182 0.000 2.350 767 Q HA 0.613 4.952 4.340 -0.001 0.000 0.255 767 Q C -2.211 173.829 176.000 0.067 0.000 0.951 767 Q CA -0.690 55.154 55.803 0.067 0.000 0.751 767 Q CB 1.362 30.115 28.738 0.025 0.000 1.296 767 Q HN 0.567 nan 8.270 nan 0.000 0.453 768 V N 0.207 120.121 119.914 -0.000 0.000 2.628 768 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 768 V C -0.733 175.320 176.094 -0.069 0.000 1.045 768 V CA -0.820 61.474 62.300 -0.009 0.000 0.905 768 V CB 1.924 33.747 31.823 0.001 0.000 0.997 768 V HN 0.720 nan 8.190 nan 0.000 0.436 769 D N 3.603 123.996 120.400 -0.012 0.000 2.343 769 D HA 0.380 5.019 4.640 -0.001 0.000 0.255 769 D C 1.095 177.396 176.300 0.002 0.000 1.187 769 D CA -0.036 53.970 54.000 0.009 0.000 0.875 769 D CB 1.498 42.319 40.800 0.035 0.000 1.136 769 D HN 0.580 nan 8.370 nan 0.000 0.469 770 L N 2.293 123.527 121.223 0.019 0.000 2.362 770 L HA -0.054 4.286 4.340 -0.001 0.000 0.219 770 L C 1.175 178.098 176.870 0.089 0.000 1.134 770 L CA 0.901 55.763 54.840 0.038 0.000 0.807 770 L CB -0.650 41.464 42.059 0.092 0.000 0.927 770 L HN 0.439 nan 8.230 nan 0.000 0.447 771 K N -1.312 119.136 120.400 0.080 0.000 2.556 771 K HA 0.413 4.732 4.320 -0.001 0.000 0.274 771 K C -2.978 173.623 176.600 0.002 0.000 0.966 771 K CA -1.909 54.390 56.287 0.020 0.000 0.865 771 K CB 1.364 33.832 32.500 -0.054 0.000 1.444 771 K HN -0.387 nan 8.250 nan 0.000 0.433 772 P HA -0.043 nan 4.420 nan 0.000 0.257 772 P C -0.617 176.674 177.300 -0.015 0.000 1.162 772 P CA 1.028 64.122 63.100 -0.010 0.000 0.762 772 P CB -0.030 31.660 31.700 -0.018 0.000 0.753 773 N N 1.772 120.474 118.700 0.003 0.000 2.725 773 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 773 N C 1.330 176.852 175.510 0.019 0.000 1.103 773 N CA 0.940 53.994 53.050 0.007 0.000 0.707 773 N CB -1.125 37.359 38.487 -0.005 0.000 1.043 773 N HN 0.588 nan 8.380 nan 0.000 0.553 774 G N -0.462 108.364 108.800 0.044 0.000 2.440 774 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 774 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 774 G C 1.483 176.466 174.900 0.138 0.000 1.154 774 G CA 1.214 46.387 45.100 0.121 0.000 0.767 774 G HN 0.684 nan 8.290 nan 0.000 0.552 775 S N 0.756 116.506 115.700 0.084 0.000 2.444 775 S HA -0.159 4.311 4.470 -0.001 0.000 0.244 775 S C 1.730 176.362 174.600 0.054 0.000 1.025 775 S CA 1.754 59.990 58.200 0.059 0.000 0.995 775 S CB -0.185 63.036 63.200 0.034 0.000 0.781 775 S HN 0.432 nan 8.310 nan 0.000 0.496 776 E N 0.526 120.758 120.200 0.053 0.000 2.472 776 E HA 0.345 4.695 4.350 -0.001 0.000 0.196 776 E C 0.231 176.861 176.600 0.050 0.000 1.033 776 E CA 0.019 56.442 56.400 0.038 0.000 0.886 776 E CB 0.077 29.789 29.700 0.021 0.000 0.944 776 E HN 0.642 nan 8.360 nan 0.000 0.492 777 I N 1.689 122.316 120.570 0.094 0.000 2.359 777 I HA 0.184 4.354 4.170 -0.001 0.000 0.294 777 I C 0.595 176.818 176.117 0.176 0.000 0.987 777 I CA -0.420 60.954 61.300 0.124 0.000 1.225 777 I CB 1.078 39.140 38.000 0.103 0.000 1.366 777 I HN -0.267 nan 8.210 nan 0.000 0.466 778 M N 5.514 125.176 119.600 0.104 0.000 2.241 778 M HA 0.200 4.679 4.480 -0.001 0.000 0.335 778 M C -0.055 176.292 176.300 0.077 0.000 1.122 778 M CA -0.649 54.682 55.300 0.052 0.000 1.164 778 M CB 1.131 33.742 32.600 0.018 0.000 1.459 778 M HN 0.419 nan 8.290 nan 0.000 0.461 779 V N 0.219 120.085 119.914 -0.080 0.000 2.267 779 V HA 0.258 4.377 4.120 -0.001 0.000 0.254 779 V C 0.538 176.577 176.094 -0.092 0.000 1.144 779 V CA -0.749 61.438 62.300 -0.189 0.000 0.992 779 V CB -0.967 30.507 31.823 -0.582 0.000 1.199 779 V HN 0.976 nan 8.190 nan 0.000 0.493 780 T N 1.186 115.741 114.554 0.002 0.000 2.801 780 T HA 0.162 4.512 4.350 -0.001 0.000 0.324 780 T C 0.867 175.561 174.700 -0.010 0.000 1.088 780 T CA 0.704 62.803 62.100 -0.001 0.000 0.975 780 T CB 0.587 69.468 68.868 0.021 0.000 1.316 780 T HN 0.556 nan 8.240 nan 0.000 0.533 781 N N -0.481 118.214 118.700 -0.008 0.000 2.299 781 N HA 0.044 4.783 4.740 -0.001 0.000 0.187 781 N C 1.409 176.922 175.510 0.004 0.000 1.099 781 N CA -0.069 52.972 53.050 -0.015 0.000 0.867 781 N CB 0.120 38.590 38.487 -0.028 0.000 0.974 781 N HN 0.783 nan 8.380 nan 0.000 0.477 782 E N -0.364 119.847 120.200 0.018 0.000 2.437 782 E HA -0.004 4.346 4.350 -0.001 0.000 0.189 782 E C -0.082 176.548 176.600 0.050 0.000 1.054 782 E CA 0.184 56.599 56.400 0.025 0.000 0.874 782 E CB -0.458 29.252 29.700 0.017 0.000 1.011 782 E HN 0.615 nan 8.360 nan 0.000 0.474 783 N N 0.572 119.320 118.700 0.080 0.000 2.073 783 N HA -0.002 4.737 4.740 -0.001 0.000 0.227 783 N C 1.256 176.894 175.510 0.214 0.000 1.367 783 N CA -0.314 52.828 53.050 0.154 0.000 0.775 783 N CB 0.084 38.688 38.487 0.194 0.000 1.234 783 N HN 0.012 nan 8.380 nan 0.000 0.512 784 K N 1.381 121.845 120.400 0.107 0.000 2.211 784 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 784 K C 1.655 178.346 176.600 0.152 0.000 1.050 784 K CA 0.375 56.710 56.287 0.080 0.000 0.945 784 K CB -0.032 32.470 32.500 0.003 0.000 0.732 784 K HN 0.122 nan 8.250 nan 0.000 0.451 785 R N 1.098 121.674 120.500 0.127 0.000 2.115 785 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 785 R C 2.310 178.709 176.300 0.164 0.000 1.111 785 R CA 1.619 57.792 56.100 0.122 0.000 0.976 785 R CB -0.111 30.239 30.300 0.083 0.000 0.870 785 R HN 0.499 nan 8.270 nan 0.000 0.445 786 E N -0.082 120.249 120.200 0.218 0.000 2.208 786 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 786 E C 1.519 178.347 176.600 0.379 0.000 0.988 786 E CA 0.676 57.231 56.400 0.259 0.000 0.828 786 E CB -0.014 29.838 29.700 0.254 0.000 0.763 786 E HN 0.303 nan 8.360 nan 0.000 0.478 787 Y N 1.521 121.965 120.300 0.239 0.000 2.084 787 Y HA -0.177 4.373 4.550 -0.001 0.000 0.279 787 Y C 2.014 177.937 175.900 0.039 0.000 1.119 787 Y CA 2.059 60.177 58.100 0.030 0.000 1.101 787 Y CB -0.459 37.792 38.460 -0.348 0.000 0.989 787 Y HN -0.029 nan 8.280 nan 0.000 0.484 788 I N 0.413 121.076 120.570 0.155 0.000 2.181 788 I HA -0.411 3.758 4.170 -0.001 0.000 0.247 788 I C 2.033 178.174 176.117 0.040 0.000 1.081 788 I CA 1.889 63.222 61.300 0.054 0.000 1.340 788 I CB -0.661 37.414 38.000 0.125 0.000 1.036 788 I HN 0.291 nan 8.210 nan 0.000 0.417 789 D N 0.822 121.276 120.400 0.090 0.000 2.158 789 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 789 D C 2.261 178.604 176.300 0.072 0.000 0.995 789 D CA 1.295 55.348 54.000 0.088 0.000 0.846 789 D CB -0.107 40.756 40.800 0.104 0.000 0.941 789 D HN 0.309 nan 8.370 nan 0.000 0.456 790 L N -0.605 120.656 121.223 0.064 0.000 2.084 790 L HA -0.064 4.276 4.340 -0.001 0.000 0.202 790 L C 2.506 179.380 176.870 0.006 0.000 1.074 790 L CA 0.285 55.160 54.840 0.058 0.000 0.757 790 L CB -0.373 41.751 42.059 0.107 0.000 0.918 790 L HN -0.095 nan 8.230 nan 0.000 0.444 791 V N 0.464 120.281 119.914 -0.162 0.000 2.370 791 V HA -0.335 3.784 4.120 -0.001 0.000 0.252 791 V C 2.264 178.355 176.094 -0.005 0.000 1.068 791 V CA 2.022 64.217 62.300 -0.175 0.000 1.061 791 V CB -0.374 31.227 31.823 -0.370 0.000 0.656 791 V HN 0.337 nan 8.190 nan 0.000 0.455 792 I N -0.920 119.648 120.570 -0.003 0.000 2.400 792 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 792 I C 2.559 178.688 176.117 0.020 0.000 1.109 792 I CA 1.235 62.537 61.300 0.004 0.000 1.425 792 I CB -0.242 37.822 38.000 0.107 0.000 1.094 792 I HN 0.314 nan 8.210 nan 0.000 0.425 793 Q N -0.040 119.798 119.800 0.065 0.000 2.291 793 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 793 Q C 2.001 178.028 176.000 0.045 0.000 0.976 793 Q CA 1.539 57.380 55.803 0.062 0.000 0.875 793 Q CB -0.052 28.729 28.738 0.070 0.000 0.927 793 Q HN 0.621 nan 8.270 nan 0.000 0.450 794 W N 0.217 121.442 121.300 -0.124 0.000 2.576 794 W HA 0.032 4.692 4.660 -0.001 0.000 0.275 794 W C 2.074 178.459 176.519 -0.224 0.000 1.241 794 W CA 0.748 58.008 57.345 -0.142 0.000 1.328 794 W CB 0.151 29.532 29.460 -0.130 0.000 1.092 794 W HN -0.041 nan 8.180 nan 0.000 0.586 795 R N -1.031 119.227 120.500 -0.402 0.000 2.127 795 R HA -0.021 4.318 4.340 -0.001 0.000 0.217 795 R C 1.024 176.794 176.300 -0.883 0.000 1.074 795 R CA 1.586 57.147 56.100 -0.899 0.000 0.991 795 R CB -0.405 29.296 30.300 -0.997 0.000 0.895 795 R HN 0.212 nan 8.270 nan 0.000 0.450 796 F N -2.008 117.802 119.950 -0.233 0.000 2.789 796 F HA 0.247 4.774 4.527 -0.000 0.000 0.320 796 F C 1.282 176.973 175.800 -0.181 0.000 1.079 796 F CA -0.281 57.602 58.000 -0.195 0.000 1.205 796 F CB 0.855 39.776 39.000 -0.133 0.000 1.046 796 F HN -0.197 nan 8.300 nan 0.000 0.586 797 V N -0.855 119.047 119.914 -0.019 0.000 3.029 797 V HA 0.000 4.120 4.120 -0.001 0.000 0.230 797 V C 1.855 177.895 176.094 -0.090 0.000 1.254 797 V CA 0.534 62.804 62.300 -0.050 0.000 1.276 797 V CB -0.528 31.288 31.823 -0.011 0.000 1.080 797 V HN 0.048 nan 8.190 nan 0.000 0.495 798 N N 1.905 120.559 118.700 -0.078 0.000 2.096 798 N HA -0.239 4.501 4.740 -0.001 0.000 0.195 798 N C 1.529 176.984 175.510 -0.091 0.000 1.017 798 N CA 1.755 54.771 53.050 -0.057 0.000 0.870 798 N CB -0.309 38.175 38.487 -0.005 0.000 1.024 798 N HN 0.540 nan 8.380 nan 0.000 0.434 799 R N 0.252 120.653 120.500 -0.164 0.000 2.466 799 R HA 0.189 4.528 4.340 -0.001 0.000 0.279 799 R C 1.061 177.260 176.300 -0.168 0.000 0.976 799 R CA 0.060 56.060 56.100 -0.166 0.000 1.081 799 R CB 0.522 30.676 30.300 -0.244 0.000 1.215 799 R HN 0.181 nan 8.270 nan 0.000 0.546 800 V N -4.478 115.332 119.914 -0.173 0.000 3.382 800 V HA 0.139 4.258 4.120 -0.001 0.000 0.296 800 V C 1.316 177.272 176.094 -0.231 0.000 1.529 800 V CA -0.307 61.861 62.300 -0.220 0.000 1.048 800 V CB 0.775 32.463 31.823 -0.224 0.000 0.878 800 V HN -0.093 nan 8.190 nan 0.000 0.442 801 Q N 1.960 121.661 119.800 -0.166 0.000 2.077 801 Q HA -0.192 4.148 4.340 -0.001 0.000 0.206 801 Q C 1.964 177.873 176.000 -0.152 0.000 0.989 801 Q CA 2.302 58.017 55.803 -0.146 0.000 0.853 801 Q CB -0.401 28.279 28.738 -0.095 0.000 0.907 801 Q HN 0.655 nan 8.270 nan 0.000 0.418 802 K N 0.591 120.907 120.400 -0.139 0.000 2.097 802 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 802 K C 2.227 178.686 176.600 -0.234 0.000 1.049 802 K CA 1.254 57.460 56.287 -0.135 0.000 0.933 802 K CB -0.086 32.359 32.500 -0.091 0.000 0.717 802 K HN 0.177 nan 8.250 nan 0.000 0.442 803 Q N -0.337 119.228 119.800 -0.392 0.000 1.965 803 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 803 Q C 2.087 177.791 176.000 -0.494 0.000 0.981 803 Q CA 1.519 56.881 55.803 -0.735 0.000 0.834 803 Q CB -0.295 27.701 28.738 -1.237 0.000 0.900 803 Q HN 0.132 nan 8.270 nan 0.000 0.426 804 M N 0.936 120.297 119.600 -0.399 0.000 2.195 804 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 804 M C 1.052 177.283 176.300 -0.114 0.000 1.066 804 M CA 1.560 56.687 55.300 -0.288 0.000 1.089 804 M CB -0.314 32.083 32.600 -0.337 0.000 1.377 804 M HN 0.161 nan 8.290 nan 0.000 0.411 805 N N -0.139 118.497 118.700 -0.107 0.000 2.207 805 N HA 0.029 4.769 4.740 -0.001 0.000 0.182 805 N C 1.665 177.194 175.510 0.031 0.000 1.020 805 N CA 1.546 54.576 53.050 -0.033 0.000 0.858 805 N CB -0.469 37.990 38.487 -0.047 0.000 0.991 805 N HN 0.476 nan 8.380 nan 0.000 0.427 806 A N 0.746 123.579 122.820 0.021 0.000 1.933 806 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 806 A C 2.081 179.777 177.584 0.187 0.000 1.175 806 A CA 0.904 52.997 52.037 0.093 0.000 0.628 806 A CB -0.902 18.157 19.000 0.097 0.000 0.814 806 A HN 0.321 nan 8.150 nan 0.000 0.444 807 F N 0.566 120.569 119.950 0.089 0.000 2.051 807 F HA -0.168 4.359 4.527 -0.001 0.000 0.296 807 F C 1.932 177.822 175.800 0.150 0.000 1.122 807 F CA 1.995 60.106 58.000 0.185 0.000 1.201 807 F CB -0.367 38.728 39.000 0.158 0.000 0.978 807 F HN 0.136 nan 8.300 nan 0.000 0.472 808 L N 0.329 121.726 121.223 0.290 0.000 2.127 808 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 808 L C 2.520 179.459 176.870 0.114 0.000 1.089 808 L CA 1.822 56.767 54.840 0.176 0.000 0.757 808 L CB -0.849 41.284 42.059 0.123 0.000 0.899 808 L HN 0.360 nan 8.230 nan 0.000 0.434 809 E N 0.202 120.452 120.200 0.083 0.000 2.049 809 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 809 E C 2.083 178.710 176.600 0.045 0.000 1.007 809 E CA 1.448 57.885 56.400 0.061 0.000 0.809 809 E CB -0.198 29.537 29.700 0.058 0.000 0.749 809 E HN 0.483 nan 8.360 nan 0.000 0.450 810 G N -0.571 108.244 108.800 0.026 0.000 2.623 810 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.214 810 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.214 810 G C 1.207 176.084 174.900 -0.039 0.000 1.138 810 G CA 0.125 45.222 45.100 -0.004 0.000 0.794 810 G HN 0.323 nan 8.290 nan 0.000 0.535 811 F N 2.772 122.576 119.950 -0.243 0.000 2.163 811 F HA -0.046 4.481 4.527 -0.001 0.000 0.297 811 F C 2.691 178.454 175.800 -0.063 0.000 1.094 811 F CA 1.935 59.800 58.000 -0.224 0.000 1.290 811 F CB -0.251 38.582 39.000 -0.280 0.000 1.017 811 F HN 0.125 nan 8.300 nan 0.000 0.483 812 T N -2.568 112.076 114.554 0.150 0.000 3.284 812 T HA -0.001 4.349 4.350 -0.001 0.000 0.252 812 T C 1.348 176.028 174.700 -0.032 0.000 1.144 812 T CA 0.655 62.798 62.100 0.072 0.000 1.021 812 T CB -0.338 68.620 68.868 0.150 0.000 0.984 812 T HN 0.287 nan 8.240 nan 0.000 0.545 813 E N 0.453 120.606 120.200 -0.078 0.000 2.274 813 E HA 0.071 4.421 4.350 -0.001 0.000 0.194 813 E C 1.128 177.635 176.600 -0.156 0.000 0.996 813 E CA 0.689 57.032 56.400 -0.095 0.000 0.840 813 E CB -0.085 29.560 29.700 -0.092 0.000 0.772 813 E HN 0.514 nan 8.360 nan 0.000 0.491 814 L N -1.352 119.745 121.223 -0.211 0.000 2.948 814 L HA 0.302 4.642 4.340 -0.001 0.000 0.259 814 L C -0.770 175.995 176.870 -0.175 0.000 1.136 814 L CA -0.000 54.674 54.840 -0.276 0.000 0.959 814 L CB 0.474 42.301 42.059 -0.387 0.000 1.370 814 L HN -0.074 nan 8.230 nan 0.000 0.552 815 L N 0.311 121.440 121.223 -0.157 0.000 2.362 815 L HA 0.577 4.916 4.340 -0.001 0.000 0.275 815 L C -2.453 174.436 176.870 0.031 0.000 0.998 815 L CA -1.544 53.267 54.840 -0.049 0.000 0.820 815 L CB 1.129 43.147 42.059 -0.069 0.000 1.270 815 L HN -0.251 nan 8.230 nan 0.000 0.415 816 P HA 0.177 nan 4.420 nan 0.000 0.275 816 P C 1.011 178.395 177.300 0.139 0.000 1.276 816 P CA -0.289 62.851 63.100 0.067 0.000 0.782 816 P CB 0.606 32.327 31.700 0.034 0.000 0.851 817 I N 3.567 124.235 120.570 0.163 0.000 2.367 817 I HA -0.300 3.870 4.170 -0.001 0.000 0.256 817 I C 0.903 177.130 176.117 0.183 0.000 1.132 817 I CA 1.898 63.326 61.300 0.213 0.000 1.397 817 I CB -0.467 37.635 38.000 0.170 0.000 1.074 817 I HN 0.289 nan 8.210 nan 0.000 0.435 818 D N -0.815 119.664 120.400 0.133 0.000 2.348 818 D HA -0.104 4.536 4.640 -0.001 0.000 0.216 818 D C 1.861 178.242 176.300 0.135 0.000 0.970 818 D CA 0.465 54.532 54.000 0.112 0.000 0.889 818 D CB -0.023 40.823 40.800 0.077 0.000 0.912 818 D HN 0.280 nan 8.370 nan 0.000 0.524 819 L N -0.081 121.248 121.223 0.177 0.000 2.270 819 L HA 0.111 4.451 4.340 -0.001 0.000 0.210 819 L C 1.526 178.620 176.870 0.373 0.000 1.104 819 L CA 0.944 55.920 54.840 0.227 0.000 0.804 819 L CB -0.020 42.139 42.059 0.167 0.000 0.937 819 L HN -0.036 nan 8.230 nan 0.000 0.450 820 I N -0.500 120.314 120.570 0.406 0.000 2.500 820 I HA -0.150 4.019 4.170 -0.001 0.000 0.252 820 I C 1.994 178.310 176.117 0.332 0.000 1.142 820 I CA 1.066 62.650 61.300 0.473 0.000 1.451 820 I CB -0.281 38.013 38.000 0.490 0.000 1.093 820 I HN 0.093 nan 8.210 nan 0.000 0.430 821 K N 0.514 121.038 120.400 0.206 0.000 2.616 821 K HA -0.013 4.307 4.320 -0.001 0.000 0.192 821 K C 1.797 178.432 176.600 0.058 0.000 1.031 821 K CA 0.642 57.007 56.287 0.130 0.000 1.004 821 K CB -0.304 32.255 32.500 0.098 0.000 0.810 821 K HN 0.517 nan 8.250 nan 0.000 0.497 822 I N -2.837 117.709 120.570 -0.040 0.000 2.876 822 I HA 0.053 4.223 4.170 -0.001 0.000 0.264 822 I C 0.146 176.121 176.117 -0.237 0.000 1.204 822 I CA 0.215 61.402 61.300 -0.188 0.000 1.485 822 I CB 0.002 37.805 38.000 -0.329 0.000 1.103 822 I HN -0.230 nan 8.210 nan 0.000 0.446 823 F N 2.637 122.637 119.950 0.084 0.000 2.375 823 F HA 0.421 4.948 4.527 -0.000 0.000 0.317 823 F C 0.395 176.228 175.800 0.054 0.000 1.124 823 F CA -1.029 57.019 58.000 0.081 0.000 1.050 823 F CB 0.408 39.451 39.000 0.071 0.000 1.314 823 F HN 0.084 nan 8.300 nan 0.000 0.511 824 D N -1.569 118.990 120.400 0.264 0.000 2.506 824 D HA 0.189 4.829 4.640 -0.001 0.000 0.254 824 D C 0.628 176.970 176.300 0.070 0.000 1.089 824 D CA -0.635 53.443 54.000 0.129 0.000 1.050 824 D CB 0.284 41.136 40.800 0.087 0.000 1.221 824 D HN 0.537 nan 8.370 nan 0.000 0.589 825 E N 0.208 120.429 120.200 0.034 0.000 2.273 825 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 825 E C 0.524 177.065 176.600 -0.098 0.000 1.002 825 E CA 1.044 57.445 56.400 0.001 0.000 0.828 825 E CB -0.443 29.279 29.700 0.035 0.000 0.747 825 E HN 0.439 nan 8.360 nan 0.000 0.491 826 N N 0.872 119.521 118.700 -0.085 0.000 2.387 826 N HA -0.019 4.721 4.740 -0.001 0.000 0.176 826 N C 1.633 177.015 175.510 -0.214 0.000 1.022 826 N CA 0.616 53.578 53.050 -0.146 0.000 0.883 826 N CB 0.108 38.532 38.487 -0.103 0.000 1.019 826 N HN 0.351 nan 8.380 nan 0.000 0.435 827 E N 1.025 121.135 120.200 -0.150 0.000 2.107 827 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 827 E C 1.886 178.316 176.600 -0.283 0.000 0.982 827 E CA 0.402 56.665 56.400 -0.229 0.000 0.809 827 E CB -0.012 29.764 29.700 0.127 0.000 0.756 827 E HN 0.072 nan 8.360 nan 0.000 0.459 828 L N 1.833 122.935 121.223 -0.202 0.000 2.042 828 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 828 L C 2.290 178.938 176.870 -0.369 0.000 1.076 828 L CA 1.891 56.587 54.840 -0.239 0.000 0.749 828 L CB -0.262 41.743 42.059 -0.090 0.000 0.893 828 L HN 0.078 nan 8.230 nan 0.000 0.432 829 E N -0.769 119.079 120.200 -0.587 0.000 2.204 829 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 829 E C 2.060 178.474 176.600 -0.309 0.000 0.990 829 E CA 1.249 57.182 56.400 -0.778 0.000 0.821 829 E CB -0.135 29.092 29.700 -0.789 0.000 0.750 829 E HN 0.529 nan 8.360 nan 0.000 0.477 830 L N 0.566 121.616 121.223 -0.289 0.000 2.509 830 L HA 0.070 4.409 4.340 -0.001 0.000 0.222 830 L C 1.808 178.543 176.870 -0.225 0.000 1.123 830 L CA 0.421 55.113 54.840 -0.246 0.000 0.856 830 L CB 0.241 42.050 42.059 -0.417 0.000 0.985 830 L HN 0.200 nan 8.230 nan 0.000 0.456 831 L N -1.584 119.501 121.223 -0.230 0.000 2.463 831 L HA 0.221 4.560 4.340 -0.001 0.000 0.219 831 L C 1.782 178.599 176.870 -0.089 0.000 1.088 831 L CA 1.219 55.949 54.840 -0.184 0.000 0.849 831 L CB -0.029 41.824 42.059 -0.343 0.000 1.012 831 L HN 0.224 nan 8.230 nan 0.000 0.468 832 M N -2.091 117.469 119.600 -0.066 0.000 2.556 832 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 832 M C 1.375 177.644 176.300 -0.051 0.000 1.163 832 M CA 0.792 56.113 55.300 0.034 0.000 1.186 832 M CB 0.239 32.947 32.600 0.181 0.000 1.321 832 M HN 0.269 nan 8.290 nan 0.000 0.485 833 C N 0.345 119.541 119.300 -0.174 0.000 3.183 833 C HA 0.556 5.016 4.460 -0.001 0.000 0.285 833 C C 1.248 176.063 174.990 -0.293 0.000 1.313 833 C CA -0.404 58.360 59.018 -0.423 0.000 1.711 833 C CB -0.862 26.258 27.740 -1.032 0.000 2.135 833 C HN 0.780 nan 8.230 nan 0.000 0.651 834 G N 1.303 110.031 108.800 -0.119 0.000 2.752 834 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.234 834 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.234 834 G C -0.471 174.490 174.900 0.102 0.000 1.367 834 G CA -0.445 44.638 45.100 -0.028 0.000 0.879 834 G HN 0.434 nan 8.290 nan 0.000 0.563 835 L N 0.580 121.845 121.223 0.070 0.000 2.464 835 L HA 0.538 4.878 4.340 -0.001 0.000 0.264 835 L C 1.592 178.578 176.870 0.193 0.000 1.199 835 L CA 0.324 55.211 54.840 0.078 0.000 0.818 835 L CB 0.798 42.863 42.059 0.010 0.000 1.102 835 L HN 1.045 nan 8.230 nan 0.000 0.473 836 G N 1.865 110.722 108.800 0.094 0.000 4.126 836 G HA2 0.134 4.094 3.960 -0.001 0.000 0.282 836 G HA3 0.134 4.094 3.960 -0.001 0.000 0.282 836 G C -0.443 174.457 174.900 -0.000 0.000 1.221 836 G CA -0.469 44.660 45.100 0.049 0.000 1.527 836 G HN 0.578 nan 8.290 nan 0.000 0.612 837 D N 0.713 121.144 120.400 0.052 0.000 2.424 837 D HA 0.147 4.787 4.640 -0.001 0.000 0.244 837 D C 0.750 177.084 176.300 0.056 0.000 1.134 837 D CA 0.116 54.143 54.000 0.045 0.000 0.881 837 D CB 2.177 43.010 40.800 0.055 0.000 1.191 837 D HN 0.034 nan 8.370 nan 0.000 0.445 838 V N 1.978 121.927 119.914 0.058 0.000 2.614 838 V HA -0.008 4.111 4.120 -0.001 0.000 0.291 838 V C 0.696 176.867 176.094 0.129 0.000 1.049 838 V CA -0.486 61.864 62.300 0.083 0.000 1.038 838 V CB 1.203 33.050 31.823 0.041 0.000 0.980 838 V HN 0.425 nan 8.190 nan 0.000 0.481 839 D N 3.771 124.260 120.400 0.148 0.000 2.508 839 D HA 0.138 4.778 4.640 -0.001 0.000 0.224 839 D C 1.062 177.416 176.300 0.089 0.000 1.171 839 D CA -0.060 54.008 54.000 0.113 0.000 1.006 839 D CB 0.682 41.555 40.800 0.121 0.000 1.073 839 D HN 0.267 nan 8.370 nan 0.000 0.513 840 V N 3.137 123.112 119.914 0.101 0.000 2.511 840 V HA -0.332 3.788 4.120 -0.001 0.000 0.257 840 V C 2.163 178.165 176.094 -0.154 0.000 1.088 840 V CA 1.906 64.233 62.300 0.046 0.000 1.098 840 V CB -0.866 30.968 31.823 0.019 0.000 0.674 840 V HN 0.570 nan 8.190 nan 0.000 0.470 841 N N -0.092 118.544 118.700 -0.106 0.000 2.092 841 N HA -0.187 4.553 4.740 -0.001 0.000 0.189 841 N C 1.725 177.149 175.510 -0.144 0.000 1.040 841 N CA 1.422 54.379 53.050 -0.155 0.000 0.845 841 N CB -0.153 38.288 38.487 -0.076 0.000 1.017 841 N HN 0.580 nan 8.380 nan 0.000 0.426 842 D N -0.396 119.992 120.400 -0.020 0.000 2.149 842 D HA -0.207 4.432 4.640 -0.001 0.000 0.198 842 D C 1.684 177.993 176.300 0.015 0.000 0.990 842 D CA 0.864 54.928 54.000 0.107 0.000 0.839 842 D CB -0.102 40.817 40.800 0.199 0.000 0.948 842 D HN 0.372 nan 8.370 nan 0.000 0.460 843 W N 2.078 123.018 121.300 -0.601 0.000 2.317 843 W HA -0.144 4.516 4.660 -0.001 0.000 0.318 843 W C 2.414 178.532 176.519 -0.669 0.000 1.227 843 W CA 1.699 58.303 57.345 -1.236 0.000 1.269 843 W CB -0.984 27.821 29.460 -1.093 0.000 1.155 843 W HN 0.001 nan 8.180 nan 0.000 0.484 844 R N 0.307 120.375 120.500 -0.720 0.000 2.066 844 R HA -0.193 4.147 4.340 -0.001 0.000 0.232 844 R C 2.384 178.494 176.300 -0.316 0.000 1.131 844 R CA 1.807 57.267 56.100 -1.067 0.000 0.955 844 R CB -1.027 28.208 30.300 -1.774 0.000 0.851 844 R HN 0.252 nan 8.270 nan 0.000 0.432 845 Q N -0.504 119.150 119.800 -0.244 0.000 2.449 845 Q HA -0.170 4.170 4.340 -0.001 0.000 0.214 845 Q C 0.004 175.857 176.000 -0.244 0.000 0.986 845 Q CA 1.187 56.878 55.803 -0.187 0.000 0.893 845 Q CB 0.130 28.764 28.738 -0.173 0.000 0.940 845 Q HN 0.567 nan 8.270 nan 0.000 0.477 846 H N -1.007 118.115 119.070 0.087 0.000 2.637 846 H HA 0.296 4.851 4.556 -0.001 0.000 0.245 846 H C -0.560 174.919 175.328 0.251 0.000 1.190 846 H CA -0.199 55.957 56.048 0.179 0.000 0.934 846 H CB 0.839 30.742 29.762 0.236 0.000 1.950 846 H HN -0.018 nan 8.280 nan 0.000 0.614 847 S N 1.747 117.629 115.700 0.304 0.000 2.608 847 S HA 0.556 5.025 4.470 -0.001 0.000 0.291 847 S C 0.500 175.093 174.600 -0.011 0.000 1.146 847 S CA -0.695 57.681 58.200 0.294 0.000 1.043 847 S CB 1.683 65.164 63.200 0.468 0.000 1.037 847 S HN 0.411 nan 8.310 nan 0.000 0.520 848 I N -0.694 119.773 120.570 -0.171 0.000 2.785 848 I HA 0.705 4.874 4.170 -0.001 0.000 0.302 848 I C -1.832 174.012 176.117 -0.456 0.000 1.069 848 I CA -1.148 60.033 61.300 -0.199 0.000 1.045 848 I CB 1.603 39.616 38.000 0.020 0.000 1.236 848 I HN 0.510 nan 8.210 nan 0.000 0.429 849 Y N 2.472 122.859 120.300 0.146 0.000 2.429 849 Y HA 0.640 5.189 4.550 -0.001 0.000 0.342 849 Y C -0.147 175.805 175.900 0.087 0.000 1.004 849 Y CA -0.797 57.385 58.100 0.135 0.000 1.075 849 Y CB 1.912 40.477 38.460 0.175 0.000 1.214 849 Y HN 0.397 nan 8.280 nan 0.000 0.455 850 K N 1.244 121.751 120.400 0.178 0.000 2.385 850 K HA 0.283 4.603 4.320 -0.001 0.000 0.248 850 K C -0.865 175.737 176.600 0.003 0.000 0.955 850 K CA -1.226 55.100 56.287 0.065 0.000 0.816 850 K CB 1.750 34.247 32.500 -0.005 0.000 1.250 850 K HN 0.770 nan 8.250 nan 0.000 0.434 851 N N 0.775 119.457 118.700 -0.029 0.000 2.614 851 N HA -0.242 4.498 4.740 -0.001 0.000 0.276 851 N C 0.259 175.665 175.510 -0.172 0.000 1.119 851 N CA 1.515 54.515 53.050 -0.084 0.000 0.742 851 N CB -1.083 37.348 38.487 -0.093 0.000 0.900 851 N HN 0.951 nan 8.380 nan 0.000 0.549 852 G N -0.987 107.755 108.800 -0.098 0.000 2.175 852 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 852 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 852 G C -0.299 174.576 174.900 -0.041 0.000 0.982 852 G CA 0.453 45.487 45.100 -0.111 0.000 0.641 852 G HN 0.530 nan 8.290 nan 0.000 0.527 853 Y N 0.252 120.529 120.300 -0.038 0.000 2.567 853 Y HA 0.759 5.309 4.550 -0.001 0.000 0.333 853 Y C 0.983 176.845 175.900 -0.063 0.000 1.106 853 Y CA -1.546 56.479 58.100 -0.125 0.000 1.157 853 Y CB 1.652 40.054 38.460 -0.096 0.000 1.277 853 Y HN 0.837 nan 8.280 nan 0.000 0.490 854 C N -1.379 117.878 119.300 -0.071 0.000 3.320 854 C HA 0.454 4.914 4.460 -0.001 0.000 0.335 854 C C -2.163 172.472 174.990 -0.592 0.000 1.430 854 C CA -1.993 56.878 59.018 -0.245 0.000 1.271 854 C CB 1.617 29.344 27.740 -0.022 0.000 1.609 854 C HN 0.502 nan 8.230 nan 0.000 0.457 855 P HA -0.114 nan 4.420 nan 0.000 0.218 855 P C 0.755 177.974 177.300 -0.134 0.000 1.146 855 P CA 2.150 65.095 63.100 -0.258 0.000 0.820 855 P CB -0.027 31.656 31.700 -0.027 0.000 0.778 856 N N -3.582 115.053 118.700 -0.108 0.000 2.177 856 N HA -0.039 4.700 4.740 -0.001 0.000 0.218 856 N C 0.249 175.715 175.510 -0.074 0.000 1.182 856 N CA -0.144 52.863 53.050 -0.072 0.000 0.882 856 N CB -1.090 37.361 38.487 -0.060 0.000 1.052 856 N HN 0.142 nan 8.380 nan 0.000 0.519 857 H N 3.660 122.622 119.070 -0.180 0.000 2.886 857 H HA 0.099 4.654 4.556 -0.001 0.000 0.329 857 H C -1.304 173.873 175.328 -0.252 0.000 1.044 857 H CA -0.916 55.031 56.048 -0.168 0.000 1.456 857 H CB 1.408 31.110 29.762 -0.100 0.000 1.464 857 H HN -0.039 nan 8.280 nan 0.000 0.573 858 P HA -0.221 nan 4.420 nan 0.000 0.218 858 P C 1.588 178.560 177.300 -0.547 0.000 1.154 858 P CA 1.220 64.005 63.100 -0.526 0.000 0.872 858 P CB 0.257 31.511 31.700 -0.744 0.000 0.790 859 V N -0.588 119.305 119.914 -0.035 0.000 2.427 859 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 859 V C 2.664 178.753 176.094 -0.008 0.000 1.051 859 V CA 1.429 63.773 62.300 0.074 0.000 1.048 859 V CB -1.044 30.815 31.823 0.060 0.000 0.666 859 V HN -0.038 nan 8.190 nan 0.000 0.456 860 I N -0.271 120.166 120.570 -0.222 0.000 2.252 860 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 860 I C 2.487 178.657 176.117 0.087 0.000 1.102 860 I CA 1.378 62.568 61.300 -0.184 0.000 1.385 860 I CB -0.703 37.097 38.000 -0.333 0.000 1.064 860 I HN 0.284 nan 8.210 nan 0.000 0.414 861 Q N -0.573 119.259 119.800 0.054 0.000 2.096 861 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 861 Q C 2.039 178.198 176.000 0.266 0.000 0.982 861 Q CA 1.880 57.751 55.803 0.114 0.000 0.850 861 Q CB -0.245 28.457 28.738 -0.059 0.000 0.901 861 Q HN 0.461 nan 8.270 nan 0.000 0.422 862 W N -0.637 120.772 121.300 0.181 0.000 2.381 862 W HA -0.131 4.529 4.660 -0.000 0.000 0.301 862 W C 1.998 178.708 176.519 0.320 0.000 1.205 862 W CA 0.534 58.067 57.345 0.314 0.000 1.285 862 W CB -1.286 28.414 29.460 0.401 0.000 1.133 862 W HN 0.228 nan 8.180 nan 0.000 0.521 863 F N -0.435 119.667 119.950 0.253 0.000 2.010 863 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 863 F C 2.171 177.968 175.800 -0.005 0.000 1.146 863 F CA 1.851 59.846 58.000 -0.009 0.000 1.181 863 F CB -1.354 37.469 39.000 -0.295 0.000 0.965 863 F HN -0.196 nan 8.300 nan 0.000 0.480 864 W N 0.675 121.896 121.300 -0.132 0.000 2.336 864 W HA -0.280 4.379 4.660 -0.001 0.000 0.277 864 W C 2.450 178.841 176.519 -0.214 0.000 1.211 864 W CA 0.941 58.092 57.345 -0.324 0.000 1.187 864 W CB -0.302 29.096 29.460 -0.103 0.000 1.132 864 W HN 0.094 nan 8.180 nan 0.000 0.562 865 K N 0.953 121.462 120.400 0.181 0.000 1.975 865 K HA -0.053 4.266 4.320 -0.001 0.000 0.210 865 K C 2.168 178.853 176.600 0.141 0.000 1.041 865 K CA 1.981 58.360 56.287 0.154 0.000 0.942 865 K CB -1.062 31.545 32.500 0.179 0.000 0.729 865 K HN -0.099 nan 8.250 nan 0.000 0.439 866 A N 0.576 123.543 122.820 0.244 0.000 2.042 866 A HA -0.151 4.168 4.320 -0.001 0.000 0.222 866 A C 2.275 179.832 177.584 -0.045 0.000 1.167 866 A CA 2.015 54.125 52.037 0.122 0.000 0.649 866 A CB -0.948 18.044 19.000 -0.013 0.000 0.809 866 A HN 0.203 nan 8.150 nan 0.000 0.457 867 V N -0.239 119.569 119.914 -0.177 0.000 2.358 867 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 867 V C 2.508 178.577 176.094 -0.043 0.000 1.047 867 V CA 1.915 64.096 62.300 -0.197 0.000 1.035 867 V CB -0.673 30.933 31.823 -0.362 0.000 0.658 867 V HN 0.609 nan 8.190 nan 0.000 0.452 868 L N -0.796 120.421 121.223 -0.011 0.000 2.093 868 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 868 L C 2.393 179.277 176.870 0.022 0.000 1.085 868 L CA 1.282 56.130 54.840 0.013 0.000 0.755 868 L CB -0.553 41.512 42.059 0.009 0.000 0.904 868 L HN 0.304 nan 8.230 nan 0.000 0.435 869 L N -0.414 120.828 121.223 0.032 0.000 1.970 869 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 869 L C 1.559 178.444 176.870 0.025 0.000 1.071 869 L CA 0.793 55.656 54.840 0.038 0.000 0.751 869 L CB -0.555 41.545 42.059 0.069 0.000 0.889 869 L HN 0.334 nan 8.230 nan 0.000 0.432 870 M N 1.175 120.786 119.600 0.018 0.000 2.249 870 M HA 0.104 4.584 4.480 -0.001 0.000 0.340 870 M C 0.219 176.536 176.300 0.029 0.000 1.166 870 M CA -0.296 55.014 55.300 0.017 0.000 1.115 870 M CB 0.061 32.668 32.600 0.012 0.000 1.606 870 M HN 0.125 nan 8.290 nan 0.000 0.448 871 D N 3.269 123.684 120.400 0.026 0.000 2.314 871 D HA 0.125 4.764 4.640 -0.001 0.000 0.252 871 D C 0.939 177.264 176.300 0.041 0.000 1.295 871 D CA 0.205 54.223 54.000 0.029 0.000 0.995 871 D CB 0.357 41.169 40.800 0.020 0.000 1.125 871 D HN 0.740 nan 8.370 nan 0.000 0.537 872 A N -0.189 122.653 122.820 0.037 0.000 1.849 872 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 872 A C 2.092 179.697 177.584 0.035 0.000 1.202 872 A CA 2.207 54.268 52.037 0.040 0.000 0.629 872 A CB -1.047 17.968 19.000 0.026 0.000 0.834 872 A HN 0.793 nan 8.150 nan 0.000 0.447 873 E N 0.173 120.383 120.200 0.016 0.000 2.055 873 E HA -0.290 4.059 4.350 -0.001 0.000 0.209 873 E C 1.994 178.609 176.600 0.026 0.000 1.036 873 E CA 2.155 58.559 56.400 0.007 0.000 0.849 873 E CB -0.298 29.399 29.700 -0.004 0.000 0.767 873 E HN 0.640 nan 8.360 nan 0.000 0.461 874 K N -0.065 120.355 120.400 0.032 0.000 2.211 874 K HA -0.159 4.161 4.320 -0.001 0.000 0.204 874 K C 2.406 179.061 176.600 0.093 0.000 1.047 874 K CA 1.048 57.362 56.287 0.046 0.000 0.935 874 K CB -0.183 32.335 32.500 0.030 0.000 0.728 874 K HN 0.052 nan 8.250 nan 0.000 0.452 875 R N 0.887 121.453 120.500 0.109 0.000 2.148 875 R HA -0.006 4.334 4.340 -0.001 0.000 0.223 875 R C 1.919 178.340 176.300 0.201 0.000 1.088 875 R CA 0.830 57.047 56.100 0.196 0.000 0.985 875 R CB 0.061 30.472 30.300 0.185 0.000 0.880 875 R HN 0.165 nan 8.270 nan 0.000 0.451 876 I N -0.007 120.621 120.570 0.098 0.000 2.585 876 I HA -0.137 4.033 4.170 -0.001 0.000 0.254 876 I C 2.093 178.257 176.117 0.079 0.000 1.129 876 I CA 0.363 61.686 61.300 0.039 0.000 1.455 876 I CB -0.154 37.830 38.000 -0.026 0.000 1.111 876 I HN 0.053 nan 8.210 nan 0.000 0.433 877 R N 0.821 121.378 120.500 0.095 0.000 2.082 877 R HA -0.193 4.147 4.340 -0.001 0.000 0.234 877 R C 2.292 178.727 176.300 0.226 0.000 1.136 877 R CA 1.347 57.518 56.100 0.119 0.000 0.935 877 R CB -1.269 29.079 30.300 0.080 0.000 0.842 877 R HN 0.245 nan 8.270 nan 0.000 0.430 878 L N 1.612 122.997 121.223 0.270 0.000 1.978 878 L HA -0.215 4.124 4.340 -0.001 0.000 0.218 878 L C 2.344 179.541 176.870 0.545 0.000 1.075 878 L CA 1.648 56.751 54.840 0.437 0.000 0.767 878 L CB -0.992 41.339 42.059 0.453 0.000 0.890 878 L HN 0.192 nan 8.230 nan 0.000 0.434 879 L N -0.623 120.862 121.223 0.435 0.000 2.129 879 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 879 L C 2.487 179.511 176.870 0.258 0.000 1.087 879 L CA 2.377 57.370 54.840 0.255 0.000 0.757 879 L CB -0.829 41.115 42.059 -0.193 0.000 0.896 879 L HN 0.677 nan 8.230 nan 0.000 0.434 880 Q N -1.461 118.470 119.800 0.218 0.000 2.008 880 Q HA -0.225 4.115 4.340 -0.001 0.000 0.196 880 Q C 2.255 178.388 176.000 0.221 0.000 0.973 880 Q CA 1.447 57.353 55.803 0.173 0.000 0.826 880 Q CB -0.470 28.340 28.738 0.121 0.000 0.894 880 Q HN 0.497 nan 8.270 nan 0.000 0.439 881 F N 0.637 120.669 119.950 0.138 0.000 2.257 881 F HA -0.242 4.285 4.527 -0.000 0.000 0.302 881 F C 1.318 177.204 175.800 0.144 0.000 1.056 881 F CA 1.346 59.422 58.000 0.126 0.000 1.353 881 F CB -0.008 39.074 39.000 0.137 0.000 1.064 881 F HN -0.008 nan 8.300 nan 0.000 0.520 882 V N -0.799 119.159 119.914 0.073 0.000 2.690 882 V HA -0.104 4.015 4.120 -0.001 0.000 0.240 882 V C 2.300 178.434 176.094 0.067 0.000 1.078 882 V CA 1.617 63.923 62.300 0.010 0.000 1.102 882 V CB -0.309 31.748 31.823 0.389 0.000 0.800 882 V HN 0.465 nan 8.190 nan 0.000 0.479 883 T N -2.581 112.087 114.554 0.189 0.000 3.035 883 T HA 0.301 4.651 4.350 -0.001 0.000 0.259 883 T C 1.620 176.362 174.700 0.071 0.000 1.078 883 T CA 1.255 63.450 62.100 0.157 0.000 1.132 883 T CB 0.691 69.693 68.868 0.222 0.000 0.900 883 T HN 0.930 nan 8.240 nan 0.000 0.480 884 G N 0.341 109.175 108.800 0.056 0.000 2.232 884 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.226 884 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.226 884 G C 0.215 175.129 174.900 0.024 0.000 0.996 884 G CA 0.220 45.332 45.100 0.021 0.000 0.626 884 G HN 0.942 nan 8.290 nan 0.000 0.509 885 T N -0.410 114.171 114.554 0.045 0.000 2.916 885 T HA 0.624 4.973 4.350 -0.001 0.000 0.292 885 T C 1.279 175.994 174.700 0.025 0.000 1.055 885 T CA 0.918 63.035 62.100 0.029 0.000 1.009 885 T CB 1.634 70.528 68.868 0.044 0.000 1.118 885 T HN 1.038 nan 8.240 nan 0.000 0.497 886 S N 2.530 118.215 115.700 -0.024 0.000 2.577 886 S HA 0.356 4.826 4.470 -0.001 0.000 0.219 886 S C 0.481 174.994 174.600 -0.145 0.000 0.962 886 S CA -0.622 57.535 58.200 -0.072 0.000 0.921 886 S CB -0.004 63.139 63.200 -0.096 0.000 0.789 886 S HN 0.520 nan 8.310 nan 0.000 0.497 887 R N 0.543 120.984 120.500 -0.099 0.000 2.828 887 R HA 0.723 5.062 4.340 -0.001 0.000 0.264 887 R C -0.966 175.183 176.300 -0.252 0.000 1.022 887 R CA -0.891 55.121 56.100 -0.147 0.000 1.021 887 R CB 1.271 31.544 30.300 -0.045 0.000 1.163 887 R HN 0.128 nan 8.270 nan 0.000 0.494 888 V N 3.291 122.957 119.914 -0.414 0.000 2.628 888 V HA 0.393 4.512 4.120 -0.001 0.000 0.306 888 V C -1.901 173.718 176.094 -0.791 0.000 1.045 888 V CA -1.944 59.891 62.300 -0.775 0.000 0.905 888 V CB 2.037 33.467 31.823 -0.655 0.000 0.997 888 V HN 0.664 nan 8.190 nan 0.000 0.436 889 P HA 0.036 nan 4.420 nan 0.000 0.269 889 P C 0.826 177.924 177.300 -0.338 0.000 1.217 889 P CA -0.134 62.510 63.100 -0.760 0.000 0.783 889 P CB 0.691 31.952 31.700 -0.732 0.000 0.898 890 M N 1.270 120.784 119.600 -0.143 0.000 2.267 890 M HA -0.207 4.273 4.480 -0.001 0.000 0.263 890 M C 0.927 177.185 176.300 -0.071 0.000 1.063 890 M CA 1.915 57.175 55.300 -0.067 0.000 1.090 890 M CB -0.184 32.417 32.600 0.003 0.000 1.392 890 M HN 0.236 nan 8.290 nan 0.000 0.422 891 N N 0.023 118.669 118.700 -0.090 0.000 2.240 891 N HA 0.216 4.956 4.740 -0.001 0.000 0.187 891 N C 0.912 176.388 175.510 -0.057 0.000 1.042 891 N CA 1.322 54.340 53.050 -0.053 0.000 0.861 891 N CB 0.019 38.477 38.487 -0.048 0.000 1.026 891 N HN 0.460 nan 8.380 nan 0.000 0.441 892 G N -1.210 107.510 108.800 -0.134 0.000 2.430 892 G HA2 0.305 4.265 3.960 -0.001 0.000 0.300 892 G HA3 0.305 4.265 3.960 -0.001 0.000 0.300 892 G C -0.700 174.072 174.900 -0.214 0.000 1.330 892 G CA -0.726 44.304 45.100 -0.117 0.000 0.813 892 G HN 0.036 nan 8.290 nan 0.000 0.487 893 F N 1.172 120.978 119.950 -0.240 0.000 2.546 893 F HA 0.118 4.645 4.527 -0.001 0.000 0.298 893 F C 2.827 178.524 175.800 -0.172 0.000 1.120 893 F CA 1.497 59.400 58.000 -0.161 0.000 1.456 893 F CB 0.257 39.263 39.000 0.009 0.000 1.088 893 F HN 0.526 nan 8.300 nan 0.000 0.572 894 A N -0.145 122.499 122.820 -0.294 0.000 1.877 894 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 894 A C 1.570 179.145 177.584 -0.015 0.000 1.186 894 A CA 1.387 53.298 52.037 -0.210 0.000 0.620 894 A CB -0.399 18.411 19.000 -0.316 0.000 0.822 894 A HN 0.232 nan 8.150 nan 0.000 0.443 895 E N 0.103 120.274 120.200 -0.049 0.000 2.354 895 E HA 0.269 4.618 4.350 -0.001 0.000 0.260 895 E C -0.452 176.190 176.600 0.071 0.000 1.405 895 E CA -0.167 56.265 56.400 0.053 0.000 1.728 895 E CB -0.430 29.267 29.700 -0.005 0.000 1.471 895 E HN 0.578 nan 8.360 nan 0.000 0.441 896 L N 1.072 122.342 121.223 0.079 0.000 2.350 896 L HA 0.303 4.643 4.340 -0.001 0.000 0.275 896 L C -0.839 176.242 176.870 0.351 0.000 1.099 896 L CA -0.548 54.347 54.840 0.092 0.000 0.808 896 L CB 0.536 42.617 42.059 0.036 0.000 1.149 896 L HN 0.041 nan 8.230 nan 0.000 0.442 897 Y N 1.869 122.274 120.300 0.175 0.000 2.662 897 Y HA 0.787 5.337 4.550 -0.001 0.000 0.335 897 Y C 0.445 176.370 175.900 0.042 0.000 1.066 897 Y CA -0.494 57.658 58.100 0.087 0.000 1.116 897 Y CB 2.226 40.710 38.460 0.040 0.000 1.308 897 Y HN 0.565 nan 8.280 nan 0.000 0.502 898 G N -0.661 108.181 108.800 0.070 0.000 2.866 898 G HA2 0.382 4.342 3.960 -0.001 0.000 0.289 898 G HA3 0.382 4.342 3.960 -0.001 0.000 0.289 898 G C 0.044 174.905 174.900 -0.065 0.000 1.396 898 G CA -0.291 44.800 45.100 -0.015 0.000 0.848 898 G HN 0.518 nan 8.290 nan 0.000 0.515 899 S N -0.405 115.206 115.700 -0.148 0.000 2.381 899 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 899 S C 1.577 176.108 174.600 -0.115 0.000 1.052 899 S CA 1.999 60.106 58.200 -0.155 0.000 1.068 899 S CB -0.339 62.709 63.200 -0.254 0.000 0.918 899 S HN 0.620 nan 8.310 nan 0.000 0.448 900 N N 0.679 119.296 118.700 -0.139 0.000 2.279 900 N HA 0.442 5.182 4.740 -0.001 0.000 0.226 900 N C 0.334 175.795 175.510 -0.082 0.000 1.126 900 N CA 0.048 53.049 53.050 -0.082 0.000 0.846 900 N CB 0.939 39.391 38.487 -0.059 0.000 1.050 900 N HN 0.433 nan 8.380 nan 0.000 0.502 901 G N 1.026 109.751 108.800 -0.124 0.000 2.331 901 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.479 901 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.479 901 G C -3.033 171.507 174.900 -0.599 0.000 1.262 901 G CA -1.254 43.675 45.100 -0.286 0.000 1.029 901 G HN -0.130 nan 8.290 nan 0.000 0.487 902 P HA 0.365 nan 4.420 nan 0.000 0.262 902 P C -0.425 176.719 177.300 -0.260 0.000 1.182 902 P CA 0.922 63.576 63.100 -0.742 0.000 0.761 902 P CB 1.009 32.456 31.700 -0.420 0.000 0.795 903 Q N 3.148 122.884 119.800 -0.108 0.000 2.418 903 Q HA 0.301 4.641 4.340 -0.001 0.000 0.240 903 Q C -1.559 174.511 176.000 0.117 0.000 0.859 903 Q CA -0.175 55.642 55.803 0.024 0.000 0.916 903 Q CB 0.350 29.113 28.738 0.042 0.000 1.448 903 Q HN 0.228 nan 8.270 nan 0.000 0.439 904 L N 2.702 124.013 121.223 0.147 0.000 2.466 904 L HA 0.440 4.780 4.340 -0.001 0.000 0.257 904 L C 0.600 177.650 176.870 0.300 0.000 1.189 904 L CA -0.833 54.157 54.840 0.249 0.000 0.813 904 L CB 0.218 42.428 42.059 0.251 0.000 1.118 904 L HN 0.654 nan 8.230 nan 0.000 0.471 905 F N 0.868 121.001 119.950 0.305 0.000 2.607 905 F HA 0.073 4.600 4.527 -0.001 0.000 0.374 905 F C 0.284 176.179 175.800 0.158 0.000 1.104 905 F CA 0.515 58.712 58.000 0.328 0.000 1.296 905 F CB 0.502 39.853 39.000 0.585 0.000 1.085 905 F HN 0.360 nan 8.300 nan 0.000 0.584 906 T N 7.039 121.362 114.554 -0.385 0.000 2.909 906 T HA 0.654 5.004 4.350 -0.001 0.000 0.299 906 T C -0.849 173.603 174.700 -0.414 0.000 1.073 906 T CA -0.607 61.320 62.100 -0.287 0.000 0.999 906 T CB 1.564 70.342 68.868 -0.150 0.000 1.098 906 T HN 0.406 nan 8.240 nan 0.000 0.477 907 I N 2.437 122.877 120.570 -0.216 0.000 2.534 907 I HA 0.424 4.594 4.170 -0.001 0.000 0.288 907 I C -0.427 175.771 176.117 0.135 0.000 1.077 907 I CA -0.845 60.398 61.300 -0.095 0.000 1.051 907 I CB 2.138 40.072 38.000 -0.110 0.000 1.234 907 I HN 0.703 nan 8.210 nan 0.000 0.425 908 E N 6.137 126.402 120.200 0.108 0.000 2.248 908 E HA 0.342 4.692 4.350 -0.001 0.000 0.267 908 E C -1.025 175.562 176.600 -0.021 0.000 0.877 908 E CA -0.960 55.473 56.400 0.055 0.000 0.759 908 E CB 2.197 31.885 29.700 -0.020 0.000 1.182 908 E HN 0.564 nan 8.360 nan 0.000 0.418 909 Q N 3.213 122.715 119.800 -0.496 0.000 2.247 909 Q HA 0.083 4.423 4.340 -0.001 0.000 0.288 909 Q C -1.700 174.233 176.000 -0.111 0.000 1.079 909 Q CA 0.342 55.731 55.803 -0.690 0.000 0.932 909 Q CB 0.429 28.456 28.738 -1.185 0.000 1.133 909 Q HN 0.682 nan 8.270 nan 0.000 0.377 910 W N 4.440 125.633 121.300 -0.178 0.000 3.479 910 W HA 0.488 5.148 4.660 -0.001 0.000 0.304 910 W C -0.687 175.777 176.519 -0.091 0.000 1.243 910 W CA 0.803 58.081 57.345 -0.112 0.000 1.202 910 W CB 0.898 30.320 29.460 -0.063 0.000 1.346 910 W HN 0.962 nan 8.180 nan 0.000 0.539 911 G N 2.194 110.018 108.800 -1.627 0.000 2.760 911 G HA2 0.265 4.225 3.960 -0.001 0.000 0.246 911 G HA3 0.265 4.225 3.960 -0.001 0.000 0.246 911 G C -0.495 173.971 174.900 -0.722 0.000 1.359 911 G CA -0.322 43.856 45.100 -1.537 0.000 0.861 911 G HN 1.632 nan 8.290 nan 0.000 0.541 912 S N -0.504 114.856 115.700 -0.568 0.000 2.593 912 S HA 0.745 5.215 4.470 -0.001 0.000 0.297 912 S C -1.521 172.858 174.600 -0.369 0.000 1.112 912 S CA -0.834 57.151 58.200 -0.359 0.000 1.043 912 S CB 2.521 65.573 63.200 -0.245 0.000 1.054 912 S HN 0.462 nan 8.310 nan 0.000 0.516 913 P HA -0.119 nan 4.420 nan 0.000 0.225 913 P C 0.991 178.234 177.300 -0.094 0.000 1.141 913 P CA 1.021 63.902 63.100 -0.364 0.000 0.774 913 P CB 0.067 31.713 31.700 -0.091 0.000 0.760 914 E N 0.063 120.205 120.200 -0.097 0.000 2.006 914 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 914 E C 0.636 177.249 176.600 0.022 0.000 0.993 914 E CA 1.012 57.402 56.400 -0.016 0.000 0.808 914 E CB -0.681 28.991 29.700 -0.047 0.000 0.764 914 E HN 0.267 nan 8.360 nan 0.000 0.449 915 K N 1.837 122.207 120.400 -0.050 0.000 2.524 915 K HA 0.033 4.353 4.320 -0.001 0.000 0.279 915 K C 0.646 177.334 176.600 0.146 0.000 0.993 915 K CA 0.227 56.529 56.287 0.024 0.000 1.030 915 K CB 0.129 32.582 32.500 -0.079 0.000 0.891 915 K HN 0.083 nan 8.250 nan 0.000 0.488 916 L N 4.821 126.162 121.223 0.197 0.000 2.418 916 L HA 0.210 4.549 4.340 -0.001 0.000 0.265 916 L C -1.573 175.475 176.870 0.296 0.000 1.143 916 L CA -2.060 52.921 54.840 0.236 0.000 0.809 916 L CB 0.282 42.427 42.059 0.145 0.000 1.124 916 L HN 0.417 nan 8.230 nan 0.000 0.456 917 P HA 0.107 nan 4.420 nan 0.000 0.267 917 P C -0.942 176.582 177.300 0.373 0.000 1.200 917 P CA 0.063 63.375 63.100 0.355 0.000 0.772 917 P CB 0.780 32.683 31.700 0.338 0.000 0.855 918 R N 0.942 121.600 120.500 0.263 0.000 2.875 918 R HA 0.867 5.207 4.340 -0.001 0.000 0.251 918 R C -0.638 175.574 176.300 -0.147 0.000 1.123 918 R CA -0.947 55.197 56.100 0.074 0.000 1.064 918 R CB 1.762 31.962 30.300 -0.167 0.000 1.205 918 R HN 0.569 nan 8.270 nan 0.000 0.503 919 A N 0.476 123.037 122.820 -0.432 0.000 2.517 919 A HA 0.370 4.690 4.320 -0.001 0.000 0.297 919 A C -1.538 175.725 177.584 -0.534 0.000 1.050 919 A CA -0.766 50.942 52.037 -0.550 0.000 0.694 919 A CB 1.208 19.658 19.000 -0.916 0.000 1.277 919 A HN 0.744 nan 8.150 nan 0.000 0.400 920 H N 3.391 122.360 119.070 -0.168 0.000 2.702 920 H HA 0.145 4.700 4.556 -0.001 0.000 0.252 920 H C 1.441 176.738 175.328 -0.051 0.000 1.493 920 H CA 0.667 56.685 56.048 -0.050 0.000 1.273 920 H CB 0.498 30.311 29.762 0.086 0.000 1.537 920 H HN 0.908 nan 8.280 nan 0.000 0.547 921 T N -1.127 113.398 114.554 -0.049 0.000 2.869 921 T HA -0.165 4.185 4.350 -0.001 0.000 0.270 921 T C 1.697 176.353 174.700 -0.073 0.000 1.082 921 T CA 1.446 63.508 62.100 -0.063 0.000 1.123 921 T CB -0.012 68.810 68.868 -0.077 0.000 0.856 921 T HN 0.230 nan 8.240 nan 0.000 0.499 922 S N 0.152 115.770 115.700 -0.135 0.000 2.593 922 S HA 0.325 4.795 4.470 -0.001 0.000 0.217 922 S C 0.407 174.628 174.600 -0.631 0.000 0.966 922 S CA -0.088 57.888 58.200 -0.374 0.000 0.914 922 S CB -0.216 62.692 63.200 -0.487 0.000 0.776 922 S HN 0.600 nan 8.310 nan 0.000 0.523 923 F N 0.966 120.906 119.950 -0.018 0.000 2.838 923 F HA 0.351 4.878 4.527 -0.001 0.000 0.329 923 F C 0.102 175.879 175.800 -0.038 0.000 1.116 923 F CA -0.904 57.072 58.000 -0.039 0.000 1.155 923 F CB -0.134 38.819 39.000 -0.078 0.000 1.106 923 F HN -0.090 nan 8.300 nan 0.000 0.538 924 N N 2.269 121.026 118.700 0.095 0.000 2.667 924 N HA -0.254 4.486 4.740 -0.001 0.000 0.263 924 N C -0.106 175.342 175.510 -0.103 0.000 1.038 924 N CA 0.625 53.706 53.050 0.051 0.000 0.749 924 N CB -0.679 37.893 38.487 0.141 0.000 0.892 924 N HN 0.471 nan 8.380 nan 0.000 0.546 925 R N 0.241 120.670 120.500 -0.117 0.000 2.725 925 R HA 0.602 4.942 4.340 -0.001 0.000 0.277 925 R C -1.244 174.911 176.300 -0.242 0.000 0.987 925 R CA -0.819 55.151 56.100 -0.217 0.000 0.901 925 R CB 1.289 31.568 30.300 -0.034 0.000 1.207 925 R HN 0.136 nan 8.270 nan 0.000 0.463 926 L N 2.975 124.017 121.223 -0.302 0.000 2.319 926 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 926 L C -1.264 175.571 176.870 -0.058 0.000 1.005 926 L CA -0.228 54.509 54.840 -0.172 0.000 0.828 926 L CB 1.694 43.639 42.059 -0.190 0.000 1.227 926 L HN 0.552 nan 8.230 nan 0.000 0.415 927 D N 5.297 125.699 120.400 0.004 0.000 2.453 927 D HA 0.218 4.858 4.640 -0.001 0.000 0.223 927 D C -0.714 175.742 176.300 0.261 0.000 1.183 927 D CA 0.034 54.107 54.000 0.122 0.000 0.933 927 D CB 0.957 41.750 40.800 -0.012 0.000 1.038 927 D HN 0.263 nan 8.370 nan 0.000 0.513 928 L N 4.651 126.017 121.223 0.239 0.000 2.272 928 L HA 0.453 4.793 4.340 -0.001 0.000 0.289 928 L C -2.559 174.459 176.870 0.248 0.000 1.032 928 L CA -1.944 53.046 54.840 0.250 0.000 0.810 928 L CB 1.511 43.643 42.059 0.122 0.000 1.205 928 L HN 0.012 nan 8.230 nan 0.000 0.422 929 P HA 0.229 nan 4.420 nan 0.000 0.272 929 P C -2.632 174.573 177.300 -0.159 0.000 1.240 929 P CA -1.107 61.845 63.100 -0.247 0.000 0.791 929 P CB 0.044 31.337 31.700 -0.678 0.000 0.978 930 P HA 0.224 nan 4.420 nan 0.000 0.226 930 P C -0.865 176.471 177.300 0.059 0.000 1.832 930 P CA -0.322 62.833 63.100 0.091 0.000 1.092 930 P CB -0.446 31.303 31.700 0.083 0.000 1.873 931 Y N 0.550 120.979 120.300 0.214 0.000 2.652 931 Y HA -0.071 4.479 4.550 -0.000 0.000 0.344 931 Y C 2.136 178.187 175.900 0.251 0.000 1.254 931 Y CA 0.516 58.715 58.100 0.164 0.000 1.480 931 Y CB 0.439 38.950 38.460 0.085 0.000 1.345 931 Y HN 0.231 nan 8.280 nan 0.000 0.617 932 E N 0.557 120.942 120.200 0.309 0.000 1.998 932 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 932 E C 1.044 177.787 176.600 0.239 0.000 1.003 932 E CA 1.772 58.314 56.400 0.236 0.000 0.829 932 E CB -0.461 29.317 29.700 0.129 0.000 0.777 932 E HN 0.771 nan 8.360 nan 0.000 0.460 933 T N -2.992 111.541 114.554 -0.035 0.000 2.893 933 T HA 0.221 4.570 4.350 -0.001 0.000 0.281 933 T C 0.868 174.958 174.700 -1.017 0.000 1.027 933 T CA -0.334 61.584 62.100 -0.302 0.000 0.953 933 T CB 0.298 69.072 68.868 -0.157 0.000 1.434 933 T HN 0.076 nan 8.240 nan 0.000 0.597 934 F N 0.684 119.927 119.950 -1.177 0.000 2.473 934 F HA 0.302 4.828 4.527 -0.001 0.000 0.294 934 F C 2.138 177.552 175.800 -0.644 0.000 1.103 934 F CA 0.718 57.902 58.000 -1.360 0.000 1.442 934 F CB -0.359 37.997 39.000 -1.072 0.000 1.097 934 F HN 0.620 nan 8.300 nan 0.000 0.547 935 E N 0.402 120.250 120.200 -0.588 0.000 2.208 935 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 935 E C 1.773 178.074 176.600 -0.499 0.000 0.988 935 E CA 1.235 57.325 56.400 -0.517 0.000 0.828 935 E CB -0.248 29.308 29.700 -0.240 0.000 0.763 935 E HN 0.396 nan 8.360 nan 0.000 0.478 936 D N 0.280 120.412 120.400 -0.446 0.000 2.117 936 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 936 D C 1.976 177.847 176.300 -0.715 0.000 0.982 936 D CA 0.610 54.369 54.000 -0.402 0.000 0.828 936 D CB -0.178 40.518 40.800 -0.174 0.000 0.967 936 D HN 0.123 nan 8.370 nan 0.000 0.464 937 L N 1.245 122.005 121.223 -0.772 0.000 1.943 937 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 937 L C 2.431 178.927 176.870 -0.623 0.000 1.074 937 L CA 1.603 55.979 54.840 -0.774 0.000 0.759 937 L CB -0.298 41.515 42.059 -0.410 0.000 0.888 937 L HN -0.154 nan 8.230 nan 0.000 0.433 938 R N -0.579 119.499 120.500 -0.703 0.000 2.261 938 R HA -0.246 4.094 4.340 -0.001 0.000 0.236 938 R C 2.046 178.123 176.300 -0.371 0.000 1.141 938 R CA 1.918 57.699 56.100 -0.533 0.000 1.001 938 R CB -0.153 29.719 30.300 -0.712 0.000 0.866 938 R HN 0.639 nan 8.270 nan 0.000 0.468 939 E N -0.294 119.667 120.200 -0.398 0.000 2.127 939 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 939 E C 1.467 177.922 176.600 -0.242 0.000 0.964 939 E CA 0.556 56.790 56.400 -0.277 0.000 0.832 939 E CB 0.265 29.811 29.700 -0.256 0.000 0.790 939 E HN -0.017 nan 8.360 nan 0.000 0.465 940 K N 0.178 120.375 120.400 -0.338 0.000 2.296 940 K HA 0.006 4.326 4.320 -0.001 0.000 0.200 940 K C 1.743 178.250 176.600 -0.155 0.000 1.048 940 K CA 0.303 56.444 56.287 -0.243 0.000 0.966 940 K CB -0.061 32.218 32.500 -0.369 0.000 0.754 940 K HN 0.101 nan 8.250 nan 0.000 0.466 941 L N 0.003 121.114 121.223 -0.186 0.000 2.095 941 L HA 0.063 4.403 4.340 -0.001 0.000 0.204 941 L C 1.632 178.452 176.870 -0.083 0.000 1.080 941 L CA 1.291 56.089 54.840 -0.069 0.000 0.759 941 L CB -0.160 41.889 42.059 -0.016 0.000 0.914 941 L HN 0.108 nan 8.230 nan 0.000 0.439 942 L N -1.542 119.614 121.223 -0.111 0.000 2.046 942 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 942 L C 2.561 179.371 176.870 -0.101 0.000 1.077 942 L CA 0.941 55.724 54.840 -0.095 0.000 0.747 942 L CB -0.456 41.545 42.059 -0.097 0.000 0.896 942 L HN 0.328 nan 8.230 nan 0.000 0.432 943 M N -0.280 119.258 119.600 -0.104 0.000 2.115 943 M HA -0.250 4.230 4.480 -0.001 0.000 0.258 943 M C 2.593 178.821 176.300 -0.121 0.000 1.071 943 M CA 2.366 57.612 55.300 -0.090 0.000 1.100 943 M CB -1.193 31.365 32.600 -0.070 0.000 1.292 943 M HN 0.309 nan 8.290 nan 0.000 0.415 944 A N -0.646 122.088 122.820 -0.143 0.000 1.948 944 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 944 A C 2.372 179.661 177.584 -0.491 0.000 1.177 944 A CA 2.126 54.000 52.037 -0.272 0.000 0.636 944 A CB -1.043 17.825 19.000 -0.221 0.000 0.815 944 A HN 0.372 nan 8.150 nan 0.000 0.449 945 V N 0.075 119.786 119.914 -0.338 0.000 2.323 945 V HA -0.185 3.934 4.120 -0.001 0.000 0.244 945 V C 1.730 177.717 176.094 -0.179 0.000 1.041 945 V CA 1.899 64.028 62.300 -0.284 0.000 1.025 945 V CB -0.728 31.038 31.823 -0.095 0.000 0.656 945 V HN 0.645 nan 8.190 nan 0.000 0.451 946 E N 1.137 121.264 120.200 -0.123 0.000 2.335 946 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 946 E C -0.284 176.273 176.600 -0.071 0.000 1.150 946 E CA -0.022 56.334 56.400 -0.074 0.000 1.001 946 E CB -0.198 29.469 29.700 -0.055 0.000 1.127 946 E HN 0.566 nan 8.360 nan 0.000 0.462 947 N N 0.823 119.463 118.700 -0.100 0.000 2.639 947 N HA 0.211 4.951 4.740 -0.001 0.000 0.265 947 N C -1.329 174.156 175.510 -0.043 0.000 1.689 947 N CA -0.032 52.983 53.050 -0.059 0.000 0.813 947 N CB 1.546 39.998 38.487 -0.058 0.000 1.353 947 N HN 0.016 nan 8.380 nan 0.000 0.510 948 A N 0.715 123.526 122.820 -0.014 0.000 2.475 948 A HA 0.588 4.908 4.320 -0.001 0.000 0.301 948 A C 0.049 177.675 177.584 0.070 0.000 1.059 948 A CA -0.629 51.449 52.037 0.067 0.000 0.710 948 A CB 1.871 20.953 19.000 0.136 0.000 1.288 948 A HN 0.146 nan 8.150 nan 0.000 0.408 949 Q N 0.000 119.852 119.800 0.087 0.000 2.315 949 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 949 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 949 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 949 Q HN 0.000 nan 8.270 nan 0.000 0.481