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 1ky6_1_A DATA FIRST_RESID 692 DATA SEQUENCE GSPGIRLGSS EDNFARFVCK NNGVLFENQL LQIGLKSEFR QNLGRMFIFY DATA SEQUENCE GNKTSTQFLN FTPTLICADD LQTNLNLQTK PVDPTVDGGA QVQQVVNIEC DATA SEQUENCE ISDFTEAPVL NIQFRYGGTF QNVSVKLPIT LNKFFQPTEM ASQDFFQRWK DATA SEQUENCE QLSNPQQEVQ NIFKAKHPMD TEITKAKIIG FGSALLEEVD PNPANFVGAG DATA SEQUENCE IIHTKTTQIG CLLRLEPNLQ AQMYRLTLRT SKDTVSQRLC ELLSEQF 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 692 G HA2 0.000 nan 3.960 nan 0.000 0.244 692 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 692 G C 0.000 174.897 174.900 -0.005 0.000 0.946 692 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 693 S N 0.588 116.284 115.700 -0.007 0.000 3.929 693 S HA -0.123 4.361 4.470 0.024 0.000 0.351 693 S C -1.045 173.555 174.600 -0.001 0.000 1.021 693 S CA 0.487 58.681 58.200 -0.009 0.000 1.049 693 S CB -1.415 61.775 63.200 -0.017 0.000 0.872 693 S HN 0.819 nan 8.310 nan 0.000 0.479 694 P HA 0.610 nan 4.420 nan 0.000 0.277 694 P C 0.607 177.912 177.300 0.010 0.000 1.271 694 P CA 0.657 63.761 63.100 0.007 0.000 0.795 694 P CB 0.240 31.944 31.700 0.007 0.000 1.101 695 G N -0.176 108.632 108.800 0.012 0.000 2.692 695 G HA2 -0.102 3.872 3.960 0.024 0.000 0.686 695 G HA3 -0.102 3.872 3.960 0.024 0.000 0.686 695 G C -0.445 174.466 174.900 0.019 0.000 1.243 695 G CA -0.814 44.295 45.100 0.015 0.000 0.782 695 G HN 0.519 nan 8.290 nan 0.000 0.625 696 I N 1.549 122.132 120.570 0.022 0.000 2.821 696 I HA 0.005 4.190 4.170 0.024 0.000 0.294 696 I C 1.110 177.246 176.117 0.032 0.000 1.210 696 I CA 0.302 61.618 61.300 0.026 0.000 1.430 696 I CB 0.263 38.278 38.000 0.026 0.000 1.356 696 I HN 0.372 nan 8.210 nan 0.000 0.563 697 R N 6.166 126.688 120.500 0.036 0.000 4.138 697 R HA 0.352 4.706 4.340 0.024 0.000 0.206 697 R C -0.672 175.661 176.300 0.055 0.000 1.667 697 R CA -0.581 55.547 56.100 0.046 0.000 1.481 697 R CB -0.817 29.512 30.300 0.048 0.000 1.388 697 R HN 0.416 nan 8.270 nan 0.000 0.776 698 L N -1.043 120.213 121.223 0.053 0.000 2.476 698 L HA 0.512 4.866 4.340 0.024 0.000 0.269 698 L C 0.585 177.493 176.870 0.063 0.000 0.965 698 L CA 0.410 55.283 54.840 0.055 0.000 0.845 698 L CB 2.045 44.128 42.059 0.040 0.000 1.259 698 L HN 0.617 nan 8.230 nan 0.000 0.403 699 G N 2.540 111.389 108.800 0.082 0.000 2.198 699 G HA2 -0.229 3.746 3.960 0.024 0.000 0.257 699 G HA3 -0.229 3.746 3.960 0.024 0.000 0.257 699 G C 0.126 175.096 174.900 0.116 0.000 1.042 699 G CA 0.562 45.725 45.100 0.105 0.000 0.791 699 G HN 1.163 nan 8.290 nan 0.000 0.502 700 S N -1.527 114.246 115.700 0.122 0.000 2.748 700 S HA 0.786 5.271 4.470 0.024 0.000 0.299 700 S C 1.514 176.190 174.600 0.126 0.000 1.119 700 S CA 0.657 58.916 58.200 0.099 0.000 0.997 700 S CB 1.529 64.772 63.200 0.073 0.000 1.223 700 S HN 1.357 nan 8.310 nan 0.000 0.541 701 S N -0.852 114.895 115.700 0.078 0.000 2.575 701 S HA 0.200 4.684 4.470 0.024 0.000 0.215 701 S C 0.427 175.086 174.600 0.097 0.000 0.966 701 S CA 0.125 58.363 58.200 0.064 0.000 0.911 701 S CB -0.819 62.388 63.200 0.011 0.000 0.780 701 S HN 0.871 nan 8.310 nan 0.000 0.514 702 E N -0.370 119.900 120.200 0.117 0.000 3.067 702 E HA 0.218 4.582 4.350 0.024 0.000 0.188 702 E C -0.458 176.259 176.600 0.196 0.000 0.964 702 E CA -0.364 56.128 56.400 0.153 0.000 1.286 702 E CB -0.047 29.668 29.700 0.026 0.000 1.051 702 E HN 0.013 nan 8.360 nan 0.000 0.465 703 D N 2.041 122.556 120.400 0.192 0.000 2.158 703 D HA -0.159 4.496 4.640 0.024 0.000 0.197 703 D C 1.000 177.418 176.300 0.196 0.000 0.995 703 D CA 1.164 55.266 54.000 0.169 0.000 0.846 703 D CB 0.048 40.936 40.800 0.148 0.000 0.941 703 D HN 0.303 nan 8.370 nan 0.000 0.456 704 N N -0.889 117.968 118.700 0.261 0.000 2.171 704 N HA 0.015 4.769 4.740 0.024 0.000 0.212 704 N C 1.246 176.997 175.510 0.403 0.000 1.184 704 N CA -0.275 52.953 53.050 0.297 0.000 0.888 704 N CB 0.262 38.946 38.487 0.327 0.000 1.038 704 N HN 0.088 nan 8.380 nan 0.000 0.517 705 F N 3.052 123.140 119.950 0.230 0.000 2.063 705 F HA -0.348 4.190 4.527 0.018 0.000 0.297 705 F C 2.286 178.235 175.800 0.247 0.000 1.099 705 F CA 2.145 60.282 58.000 0.228 0.000 1.220 705 F CB -0.180 38.905 39.000 0.142 0.000 0.972 705 F HN 0.106 nan 8.300 nan 0.000 0.487 706 A N 0.037 123.080 122.820 0.373 0.000 2.076 706 A HA -0.214 4.121 4.320 0.024 0.000 0.220 706 A C 2.163 179.770 177.584 0.039 0.000 1.160 706 A CA 1.651 53.806 52.037 0.197 0.000 0.653 706 A CB -0.765 18.346 19.000 0.185 0.000 0.801 706 A HN 0.546 nan 8.150 nan 0.000 0.455 707 R N -2.044 118.471 120.500 0.024 0.000 2.316 707 R HA 0.042 4.397 4.340 0.024 0.000 0.202 707 R C -0.003 176.000 176.300 -0.496 0.000 1.029 707 R CA 0.633 56.595 56.100 -0.229 0.000 1.018 707 R CB -0.145 29.974 30.300 -0.301 0.000 0.888 707 R HN 0.580 nan 8.270 nan 0.000 0.471 708 F N -1.400 118.471 119.950 -0.130 0.000 2.668 708 F HA 0.134 4.672 4.527 0.018 0.000 0.301 708 F C 1.426 177.124 175.800 -0.170 0.000 1.106 708 F CA -0.246 57.668 58.000 -0.144 0.000 1.289 708 F CB 0.779 39.683 39.000 -0.160 0.000 1.006 708 F HN -0.256 nan 8.300 nan 0.000 0.535 709 V N -1.664 118.223 119.914 -0.044 0.000 2.535 709 V HA -0.185 3.950 4.120 0.024 0.000 0.246 709 V C 1.543 177.665 176.094 0.046 0.000 1.045 709 V CA 1.400 63.697 62.300 -0.006 0.000 1.058 709 V CB -0.047 31.816 31.823 0.067 0.000 0.689 709 V HN 0.447 nan 8.190 nan 0.000 0.461 710 C N 0.509 119.817 119.300 0.013 0.000 2.974 710 C HA 0.362 4.837 4.460 0.024 0.000 0.282 710 C C 0.840 175.817 174.990 -0.022 0.000 1.292 710 C CA -0.552 58.483 59.018 0.028 0.000 1.710 710 C CB -1.600 26.136 27.740 -0.006 0.000 2.036 710 C HN 0.684 nan 8.230 nan 0.000 0.629 711 K N -0.916 119.460 120.400 -0.039 0.000 2.555 711 K HA 0.431 4.765 4.320 0.024 0.000 0.279 711 K C -0.717 175.919 176.600 0.060 0.000 0.986 711 K CA -0.573 55.697 56.287 -0.028 0.000 0.880 711 K CB 0.719 33.154 32.500 -0.108 0.000 1.474 711 K HN -0.282 nan 8.250 nan 0.000 0.433 712 N N 0.298 119.069 118.700 0.120 0.000 2.250 712 N HA 0.012 4.767 4.740 0.024 0.000 0.190 712 N C -0.903 174.792 175.510 0.308 0.000 1.116 712 N CA -0.032 53.159 53.050 0.236 0.000 0.881 712 N CB 0.020 38.634 38.487 0.212 0.000 1.006 712 N HN 0.720 nan 8.380 nan 0.000 0.491 713 N N 0.147 118.988 118.700 0.236 0.000 2.328 713 N HA 0.665 5.420 4.740 0.024 0.000 0.299 713 N C 0.155 175.860 175.510 0.325 0.000 1.179 713 N CA -0.356 52.855 53.050 0.267 0.000 0.793 713 N CB 2.530 41.085 38.487 0.113 0.000 1.366 713 N HN 0.062 nan 8.380 nan 0.000 0.493 714 G N -0.944 108.099 108.800 0.405 0.000 2.361 714 G HA2 0.076 4.051 3.960 0.024 0.000 0.331 714 G HA3 0.076 4.051 3.960 0.024 0.000 0.331 714 G C -1.855 173.343 174.900 0.496 0.000 1.324 714 G CA -0.695 44.623 45.100 0.362 0.000 0.984 714 G HN 0.477 nan 8.290 nan 0.000 0.586 715 V N 1.442 121.586 119.914 0.382 0.000 2.389 715 V HA 0.278 4.413 4.120 0.024 0.000 0.264 715 V C 1.638 177.959 176.094 0.377 0.000 1.049 715 V CA 0.423 62.887 62.300 0.274 0.000 0.932 715 V CB 0.941 32.850 31.823 0.144 0.000 1.011 715 V HN 0.852 nan 8.190 nan 0.000 0.475 716 L N 6.051 127.366 121.223 0.153 0.000 2.209 716 L HA 0.395 4.749 4.340 0.024 0.000 0.207 716 L C 0.164 177.183 176.870 0.248 0.000 1.094 716 L CA 1.533 56.396 54.840 0.039 0.000 0.790 716 L CB 0.085 41.970 42.059 -0.290 0.000 0.932 716 L HN 0.528 nan 8.230 nan 0.000 0.447 717 F N -0.502 119.487 119.950 0.065 0.000 2.654 717 F HA 0.527 5.072 4.527 0.030 0.000 0.308 717 F C -1.260 174.591 175.800 0.085 0.000 1.108 717 F CA -0.713 57.336 58.000 0.082 0.000 0.957 717 F CB 1.220 40.267 39.000 0.078 0.000 1.309 717 F HN -0.010 nan 8.300 nan 0.000 0.446 718 E N 4.111 123.703 120.200 -1.014 0.000 2.415 718 E HA 0.272 4.636 4.350 0.024 0.000 0.302 718 E C -1.891 174.266 176.600 -0.738 0.000 0.907 718 E CA -0.630 55.402 56.400 -0.614 0.000 0.798 718 E CB 1.018 30.585 29.700 -0.220 0.000 1.315 718 E HN 0.757 nan 8.360 nan 0.000 0.396 719 N N 2.248 120.693 118.700 -0.425 0.000 3.040 719 N HA 0.170 4.924 4.740 0.024 0.000 0.339 719 N C 0.436 175.917 175.510 -0.049 0.000 1.387 719 N CA -0.338 52.606 53.050 -0.177 0.000 0.745 719 N CB 0.167 38.690 38.487 0.059 0.000 1.237 719 N HN 0.482 nan 8.380 nan 0.000 0.565 720 Q N -0.904 118.898 119.800 0.002 0.000 2.403 720 Q HA 0.335 4.689 4.340 0.024 0.000 0.203 720 Q C 0.853 176.867 176.000 0.023 0.000 0.932 720 Q CA 0.398 56.207 55.803 0.010 0.000 0.945 720 Q CB 0.116 28.863 28.738 0.014 0.000 1.045 720 Q HN 0.497 nan 8.270 nan 0.000 0.511 721 L N -0.841 120.412 121.223 0.051 0.000 2.600 721 L HA 0.248 4.602 4.340 0.024 0.000 0.213 721 L C 0.094 177.115 176.870 0.251 0.000 1.045 721 L CA 0.012 54.900 54.840 0.079 0.000 0.863 721 L CB 0.544 42.577 42.059 -0.042 0.000 1.189 721 L HN 0.100 nan 8.230 nan 0.000 0.484 722 L N 0.110 121.474 121.223 0.235 0.000 2.362 722 L HA 0.459 4.814 4.340 0.024 0.000 0.271 722 L C -0.941 176.075 176.870 0.244 0.000 1.002 722 L CA -0.007 55.002 54.840 0.282 0.000 0.818 722 L CB 1.930 44.167 42.059 0.298 0.000 1.298 722 L HN -0.010 nan 8.230 nan 0.000 0.420 723 Q N 4.642 124.573 119.800 0.218 0.000 2.333 723 Q HA 0.620 4.974 4.340 0.024 0.000 0.267 723 Q C -1.418 174.714 176.000 0.221 0.000 1.012 723 Q CA -0.490 55.414 55.803 0.168 0.000 0.824 723 Q CB 2.429 31.223 28.738 0.093 0.000 1.290 723 Q HN 0.604 nan 8.270 nan 0.000 0.449 724 I N 1.838 122.547 120.570 0.231 0.000 2.410 724 I HA 0.491 4.675 4.170 0.024 0.000 0.286 724 I C 0.211 176.379 176.117 0.085 0.000 1.009 724 I CA -0.638 60.751 61.300 0.149 0.000 1.111 724 I CB 1.851 39.973 38.000 0.203 0.000 1.262 724 I HN 0.589 nan 8.210 nan 0.000 0.443 725 G N 6.410 115.252 108.800 0.070 0.000 2.537 725 G HA2 0.897 4.872 3.960 0.024 0.000 0.323 725 G HA3 0.897 4.872 3.960 0.024 0.000 0.323 725 G C -1.028 173.979 174.900 0.179 0.000 1.207 725 G CA -0.545 44.628 45.100 0.122 0.000 0.976 725 G HN 0.427 nan 8.290 nan 0.000 0.487 726 L N -0.666 120.678 121.223 0.202 0.000 2.409 726 L HA 0.714 5.068 4.340 0.024 0.000 0.255 726 L C -0.515 176.531 176.870 0.293 0.000 1.027 726 L CA -0.965 54.001 54.840 0.211 0.000 0.834 726 L CB 2.837 44.879 42.059 -0.028 0.000 1.426 726 L HN 0.438 nan 8.230 nan 0.000 0.411 727 K N 0.464 121.046 120.400 0.303 0.000 2.572 727 K HA 0.646 4.980 4.320 0.024 0.000 0.263 727 K C -1.621 175.127 176.600 0.246 0.000 0.932 727 K CA -0.558 55.884 56.287 0.258 0.000 0.838 727 K CB 2.575 35.227 32.500 0.253 0.000 1.366 727 K HN 0.778 nan 8.250 nan 0.000 0.425 728 S N 0.582 116.385 115.700 0.171 0.000 2.611 728 S HA 0.575 5.059 4.470 0.024 0.000 0.268 728 S C -1.818 172.778 174.600 -0.005 0.000 1.156 728 S CA -0.995 57.238 58.200 0.055 0.000 0.817 728 S CB 2.086 65.272 63.200 -0.023 0.000 1.122 728 S HN 0.638 nan 8.310 nan 0.000 0.466 729 E N 0.289 120.347 120.200 -0.236 0.000 2.390 729 E HA 0.742 5.106 4.350 0.024 0.000 0.277 729 E C -1.863 174.470 176.600 -0.445 0.000 0.939 729 E CA -0.945 55.379 56.400 -0.126 0.000 0.769 729 E CB 1.397 31.089 29.700 -0.013 0.000 1.251 729 E HN 0.487 nan 8.360 nan 0.000 0.450 730 F N 0.249 120.196 119.950 -0.004 0.000 2.599 730 F HA 0.648 5.189 4.527 0.023 0.000 0.311 730 F C -0.321 175.503 175.800 0.041 0.000 1.076 730 F CA -0.833 57.156 58.000 -0.019 0.000 0.937 730 F CB 2.750 41.636 39.000 -0.189 0.000 1.282 730 F HN 0.551 nan 8.300 nan 0.000 0.460 731 R N 2.261 122.926 120.500 0.274 0.000 2.515 731 R HA 0.496 4.851 4.340 0.024 0.000 0.278 731 R C -0.358 176.076 176.300 0.224 0.000 1.107 731 R CA -0.208 56.013 56.100 0.202 0.000 0.945 731 R CB 1.408 31.779 30.300 0.119 0.000 1.219 731 R HN 0.703 nan 8.270 nan 0.000 0.434 732 Q N 1.983 121.904 119.800 0.202 0.000 1.675 732 Q HA -0.334 4.021 4.340 0.024 0.000 0.365 732 Q C -0.536 175.667 176.000 0.338 0.000 0.856 732 Q CA 2.579 58.453 55.803 0.118 0.000 0.832 732 Q CB -0.957 27.769 28.738 -0.020 0.000 3.604 732 Q HN 0.905 nan 8.270 nan 0.000 0.678 733 N N 1.394 120.236 118.700 0.237 0.000 2.276 733 N HA 0.192 4.946 4.740 0.024 0.000 0.212 733 N C -0.216 175.450 175.510 0.261 0.000 1.127 733 N CA 0.279 53.459 53.050 0.216 0.000 0.834 733 N CB -0.025 38.468 38.487 0.010 0.000 1.014 733 N HN 0.355 nan 8.380 nan 0.000 0.491 734 L N -0.844 120.632 121.223 0.422 0.000 2.323 734 L HA 0.844 5.198 4.340 0.024 0.000 0.265 734 L C 0.330 177.465 176.870 0.441 0.000 1.012 734 L CA -1.153 53.907 54.840 0.367 0.000 0.820 734 L CB 2.158 44.312 42.059 0.159 0.000 1.334 734 L HN 0.046 nan 8.230 nan 0.000 0.427 735 G N 0.400 109.337 108.800 0.227 0.000 2.684 735 G HA2 0.702 4.677 3.960 0.024 0.000 0.290 735 G HA3 0.702 4.677 3.960 0.024 0.000 0.290 735 G C -2.084 172.645 174.900 -0.285 0.000 1.425 735 G CA -0.641 44.320 45.100 -0.232 0.000 0.822 735 G HN 0.531 nan 8.290 nan 0.000 0.482 736 R N 0.029 120.250 120.500 -0.465 0.000 2.533 736 R HA 0.619 4.974 4.340 0.024 0.000 0.288 736 R C -1.290 174.796 176.300 -0.356 0.000 1.039 736 R CA -0.691 55.207 56.100 -0.338 0.000 0.909 736 R CB 1.743 31.907 30.300 -0.227 0.000 1.195 736 R HN 0.619 nan 8.270 nan 0.000 0.438 737 M N 5.156 124.547 119.600 -0.349 0.000 2.321 737 M HA 0.476 4.971 4.480 0.024 0.000 0.315 737 M C -1.777 174.329 176.300 -0.324 0.000 1.052 737 M CA -0.625 54.548 55.300 -0.210 0.000 0.936 737 M CB 1.272 33.791 32.600 -0.134 0.000 1.639 737 M HN 0.552 nan 8.290 nan 0.000 0.433 738 F N 5.535 125.380 119.950 -0.177 0.000 2.411 738 F HA 0.532 5.073 4.527 0.023 0.000 0.352 738 F C -0.297 175.196 175.800 -0.510 0.000 1.123 738 F CA -0.471 57.309 58.000 -0.366 0.000 1.044 738 F CB 1.090 39.875 39.000 -0.359 0.000 1.135 738 F HN 0.395 nan 8.300 nan 0.000 0.461 739 I N 4.264 124.546 120.570 -0.480 0.000 2.354 739 I HA 0.346 4.531 4.170 0.024 0.000 0.292 739 I C -0.988 174.609 176.117 -0.867 0.000 0.989 739 I CA -0.618 60.366 61.300 -0.527 0.000 1.188 739 I CB 1.181 38.931 38.000 -0.417 0.000 1.342 739 I HN 0.341 nan 8.210 nan 0.000 0.457 740 F N 5.381 125.098 119.950 -0.389 0.000 2.436 740 F HA 0.445 4.985 4.527 0.022 0.000 0.340 740 F C -0.556 174.989 175.800 -0.425 0.000 1.113 740 F CA -0.645 57.169 58.000 -0.311 0.000 1.022 740 F CB 0.979 39.906 39.000 -0.123 0.000 1.128 740 F HN 0.240 nan 8.300 nan 0.000 0.466 741 Y N 1.281 121.655 120.300 0.123 0.000 2.402 741 Y HA 0.558 5.122 4.550 0.023 0.000 0.332 741 Y C 0.555 176.428 175.900 -0.045 0.000 0.960 741 Y CA -1.169 56.944 58.100 0.021 0.000 1.228 741 Y CB 1.525 39.891 38.460 -0.156 0.000 1.120 741 Y HN 0.720 nan 8.280 nan 0.000 0.491 742 G N 2.633 111.514 108.800 0.134 0.000 2.335 742 G HA2 0.132 4.106 3.960 0.024 0.000 0.316 742 G HA3 0.132 4.106 3.960 0.024 0.000 0.316 742 G C -0.766 174.154 174.900 0.034 0.000 1.129 742 G CA -0.704 44.424 45.100 0.045 0.000 0.899 742 G HN 0.513 nan 8.290 nan 0.000 0.448 743 N N 1.912 120.538 118.700 -0.123 0.000 2.415 743 N HA 0.103 4.858 4.740 0.024 0.000 0.246 743 N C 1.034 176.461 175.510 -0.138 0.000 1.078 743 N CA -0.300 52.575 53.050 -0.292 0.000 0.942 743 N CB 1.114 39.117 38.487 -0.807 0.000 1.140 743 N HN 0.483 nan 8.380 nan 0.000 0.501 744 K N 0.719 121.118 120.400 -0.002 0.000 2.486 744 K HA -0.012 4.322 4.320 0.024 0.000 0.194 744 K C 0.925 177.530 176.600 0.008 0.000 1.033 744 K CA 0.428 56.720 56.287 0.009 0.000 1.004 744 K CB 0.067 32.593 32.500 0.043 0.000 0.798 744 K HN 0.658 nan 8.250 nan 0.000 0.495 745 T N -2.201 112.353 114.554 0.000 0.000 2.884 745 T HA 0.117 4.481 4.350 0.024 0.000 0.277 745 T C 1.117 175.839 174.700 0.035 0.000 0.976 745 T CA -0.582 61.561 62.100 0.071 0.000 0.956 745 T CB 1.571 70.585 68.868 0.244 0.000 1.113 745 T HN 0.007 nan 8.240 nan 0.000 0.554 746 S N -1.152 114.598 115.700 0.083 0.000 2.577 746 S HA 0.269 4.753 4.470 0.024 0.000 0.219 746 S C 0.319 174.948 174.600 0.048 0.000 0.962 746 S CA -0.579 57.647 58.200 0.044 0.000 0.921 746 S CB -0.433 62.795 63.200 0.046 0.000 0.789 746 S HN 0.765 nan 8.310 nan 0.000 0.497 747 T N 2.933 117.548 114.554 0.102 0.000 2.863 747 T HA 0.444 4.809 4.350 0.024 0.000 0.285 747 T C -0.591 174.151 174.700 0.069 0.000 1.009 747 T CA -0.828 61.333 62.100 0.103 0.000 0.989 747 T CB 1.781 70.728 68.868 0.132 0.000 1.004 747 T HN 0.547 nan 8.240 nan 0.000 0.455 748 Q N 1.907 121.727 119.800 0.033 0.000 2.299 748 Q HA 0.515 4.869 4.340 0.024 0.000 0.246 748 Q C -1.123 174.998 176.000 0.201 0.000 0.935 748 Q CA -0.552 55.236 55.803 -0.025 0.000 0.887 748 Q CB 0.463 29.192 28.738 -0.015 0.000 1.223 748 Q HN 0.380 nan 8.270 nan 0.000 0.439 749 F N 1.315 121.375 119.950 0.183 0.000 2.371 749 F HA 0.420 4.961 4.527 0.023 0.000 0.329 749 F C -0.136 175.802 175.800 0.229 0.000 1.107 749 F CA -1.097 57.081 58.000 0.297 0.000 1.137 749 F CB 0.501 39.651 39.000 0.250 0.000 1.214 749 F HN 0.428 nan 8.300 nan 0.000 0.536 750 L N 1.175 122.686 121.223 0.480 0.000 2.341 750 L HA 0.399 4.754 4.340 0.024 0.000 0.267 750 L C 0.113 177.168 176.870 0.308 0.000 1.009 750 L CA -1.306 53.717 54.840 0.305 0.000 0.819 750 L CB 1.320 43.508 42.059 0.215 0.000 1.323 750 L HN 0.691 nan 8.230 nan 0.000 0.425 751 N N 0.910 119.745 118.700 0.224 0.000 2.716 751 N HA -0.313 4.442 4.740 0.024 0.000 0.250 751 N C -0.542 175.093 175.510 0.208 0.000 1.033 751 N CA 0.226 53.384 53.050 0.179 0.000 0.727 751 N CB -1.273 37.297 38.487 0.139 0.000 0.950 751 N HN 0.297 nan 8.380 nan 0.000 0.541 752 F N 1.876 121.889 119.950 0.105 0.000 2.506 752 F HA 0.048 4.588 4.527 0.022 0.000 0.369 752 F C 0.466 176.249 175.800 -0.029 0.000 1.114 752 F CA 0.394 58.417 58.000 0.038 0.000 1.121 752 F CB 0.497 39.474 39.000 -0.038 0.000 1.104 752 F HN -0.053 nan 8.300 nan 0.000 0.564 753 T N 8.315 122.646 114.554 -0.372 0.000 3.053 753 T HA 0.281 4.646 4.350 0.024 0.000 0.363 753 T C -2.714 171.755 174.700 -0.386 0.000 1.239 753 T CA -1.228 60.716 62.100 -0.261 0.000 1.071 753 T CB 0.775 69.576 68.868 -0.110 0.000 1.089 753 T HN 0.310 nan 8.240 nan 0.000 0.527 754 P HA 0.385 nan 4.420 nan 0.000 0.297 754 P C -0.571 176.656 177.300 -0.122 0.000 1.319 754 P CA -0.415 62.506 63.100 -0.299 0.000 0.810 754 P CB 1.146 32.670 31.700 -0.293 0.000 0.947 755 T N 1.071 115.570 114.554 -0.093 0.000 2.876 755 T HA 0.618 4.982 4.350 0.024 0.000 0.289 755 T C -0.254 174.426 174.700 -0.034 0.000 1.014 755 T CA -0.881 61.187 62.100 -0.053 0.000 0.986 755 T CB 0.856 69.693 68.868 -0.051 0.000 1.021 755 T HN 0.134 nan 8.240 nan 0.000 0.458 756 L N 3.028 124.236 121.223 -0.024 0.000 2.275 756 L HA 0.600 4.955 4.340 0.024 0.000 0.288 756 L C -0.426 176.430 176.870 -0.022 0.000 1.046 756 L CA -0.930 53.899 54.840 -0.018 0.000 0.805 756 L CB 1.044 43.092 42.059 -0.019 0.000 1.193 756 L HN 0.591 nan 8.230 nan 0.000 0.426 757 I N 2.525 123.084 120.570 -0.018 0.000 2.436 757 I HA 0.382 4.566 4.170 0.024 0.000 0.289 757 I C -0.852 175.255 176.117 -0.016 0.000 1.010 757 I CA -0.329 60.959 61.300 -0.019 0.000 1.098 757 I CB 2.031 40.020 38.000 -0.019 0.000 1.266 757 I HN 0.550 nan 8.210 nan 0.000 0.434 758 C N 5.105 124.393 119.300 -0.021 0.000 2.441 758 C HA 0.757 5.232 4.460 0.024 0.000 0.318 758 C C 0.879 175.859 174.990 -0.017 0.000 1.222 758 C CA -0.664 58.341 59.018 -0.021 0.000 1.474 758 C CB 1.121 28.838 27.740 -0.038 0.000 2.125 758 C HN 0.876 nan 8.230 nan 0.000 0.479 759 A N 2.624 125.439 122.820 -0.009 0.000 2.455 759 A HA 0.159 4.493 4.320 0.024 0.000 0.244 759 A C 0.940 178.517 177.584 -0.011 0.000 1.099 759 A CA 0.366 52.398 52.037 -0.008 0.000 0.786 759 A CB 0.102 19.102 19.000 -0.000 0.000 1.051 759 A HN 0.925 nan 8.150 nan 0.000 0.508 760 D N -0.285 120.110 120.400 -0.010 0.000 2.123 760 D HA -0.151 4.503 4.640 0.024 0.000 0.196 760 D C 1.368 177.662 176.300 -0.009 0.000 0.992 760 D CA 1.678 55.671 54.000 -0.012 0.000 0.833 760 D CB 0.016 40.810 40.800 -0.010 0.000 0.954 760 D HN 0.672 nan 8.370 nan 0.000 0.455 761 D N -0.068 120.331 120.400 -0.001 0.000 2.117 761 D HA -0.130 4.525 4.640 0.024 0.000 0.197 761 D C 2.011 178.317 176.300 0.011 0.000 0.987 761 D CA 0.520 54.525 54.000 0.008 0.000 0.829 761 D CB -0.004 40.806 40.800 0.017 0.000 0.961 761 D HN 0.092 nan 8.370 nan 0.000 0.460 762 L N 1.253 122.481 121.223 0.008 0.000 2.141 762 L HA -0.114 4.240 4.340 0.024 0.000 0.209 762 L C 2.231 179.066 176.870 -0.058 0.000 1.094 762 L CA 1.496 56.332 54.840 -0.007 0.000 0.763 762 L CB -0.584 41.472 42.059 -0.006 0.000 0.908 762 L HN 0.032 nan 8.230 nan 0.000 0.437 763 Q N -1.273 118.500 119.800 -0.046 0.000 2.291 763 Q HA -0.137 4.218 4.340 0.024 0.000 0.205 763 Q C 1.858 177.825 176.000 -0.054 0.000 0.970 763 Q CA 1.684 57.453 55.803 -0.057 0.000 0.876 763 Q CB -0.250 28.463 28.738 -0.041 0.000 0.935 763 Q HN 0.737 nan 8.270 nan 0.000 0.455 764 T N -1.788 112.745 114.554 -0.036 0.000 3.043 764 T HA 0.028 4.392 4.350 0.024 0.000 0.263 764 T C 1.364 176.043 174.700 -0.035 0.000 1.094 764 T CA 0.679 62.761 62.100 -0.030 0.000 1.127 764 T CB 0.090 68.949 68.868 -0.015 0.000 0.905 764 T HN 0.123 nan 8.240 nan 0.000 0.490 765 N N 0.346 119.022 118.700 -0.039 0.000 2.368 765 N HA 0.258 5.012 4.740 0.024 0.000 0.178 765 N C -0.405 175.021 175.510 -0.140 0.000 1.076 765 N CA 0.055 53.086 53.050 -0.031 0.000 0.889 765 N CB 0.556 39.091 38.487 0.080 0.000 1.040 765 N HN 0.325 nan 8.380 nan 0.000 0.463 766 L N 1.308 122.392 121.223 -0.231 0.000 2.376 766 L HA 0.356 4.710 4.340 0.024 0.000 0.275 766 L C -0.687 176.063 176.870 -0.200 0.000 0.987 766 L CA -0.531 54.102 54.840 -0.344 0.000 0.828 766 L CB 1.570 43.252 42.059 -0.628 0.000 1.249 766 L HN -0.018 nan 8.230 nan 0.000 0.409 767 N N 6.117 124.725 118.700 -0.153 0.000 2.444 767 N HA 0.500 5.254 4.740 0.024 0.000 0.262 767 N C -1.600 173.863 175.510 -0.077 0.000 0.974 767 N CA -0.508 52.484 53.050 -0.098 0.000 0.933 767 N CB 0.827 39.268 38.487 -0.076 0.000 1.137 767 N HN 0.576 nan 8.380 nan 0.000 0.498 768 L N 2.578 123.759 121.223 -0.069 0.000 2.346 768 L HA 0.459 4.813 4.340 0.024 0.000 0.276 768 L C -0.421 176.417 176.870 -0.052 0.000 1.006 768 L CA -0.755 54.051 54.840 -0.056 0.000 0.817 768 L CB 2.027 44.054 42.059 -0.054 0.000 1.272 768 L HN 0.477 nan 8.230 nan 0.000 0.421 769 Q N 1.270 121.037 119.800 -0.055 0.000 2.372 769 Q HA 0.633 4.987 4.340 0.024 0.000 0.273 769 Q C -0.924 175.036 176.000 -0.067 0.000 1.078 769 Q CA -0.583 55.187 55.803 -0.054 0.000 0.806 769 Q CB 3.312 32.020 28.738 -0.050 0.000 1.332 769 Q HN 0.580 nan 8.270 nan 0.000 0.435 770 T N 0.245 114.764 114.554 -0.058 0.000 2.883 770 T HA 0.500 4.865 4.350 0.024 0.000 0.296 770 T C -1.303 173.366 174.700 -0.052 0.000 1.117 770 T CA -0.718 61.342 62.100 -0.067 0.000 1.006 770 T CB 1.154 69.990 68.868 -0.053 0.000 1.191 770 T HN 0.256 nan 8.240 nan 0.000 0.508 771 K N 2.380 122.747 120.400 -0.056 0.000 2.139 771 K HA 0.572 4.907 4.320 0.024 0.000 0.243 771 K C -2.256 174.335 176.600 -0.015 0.000 0.983 771 K CA -2.232 54.033 56.287 -0.036 0.000 0.890 771 K CB 0.660 33.136 32.500 -0.041 0.000 1.090 771 K HN 0.531 nan 8.250 nan 0.000 0.445 772 P HA 0.119 nan 4.420 nan 0.000 0.269 772 P C -0.542 176.776 177.300 0.030 0.000 1.215 772 P CA -0.297 62.811 63.100 0.013 0.000 0.780 772 P CB 0.560 32.268 31.700 0.013 0.000 0.898 773 V N 2.017 121.961 119.914 0.050 0.000 2.555 773 V HA 0.141 4.276 4.120 0.024 0.000 0.302 773 V C 0.385 176.531 176.094 0.086 0.000 1.038 773 V CA -0.731 61.618 62.300 0.082 0.000 0.887 773 V CB 1.539 33.440 31.823 0.131 0.000 0.991 773 V HN 0.569 nan 8.190 nan 0.000 0.434 774 D N 6.826 127.269 120.400 0.072 0.000 2.520 774 D HA 0.012 4.666 4.640 0.024 0.000 0.243 774 D C -1.293 175.064 176.300 0.095 0.000 1.160 774 D CA -1.010 53.027 54.000 0.061 0.000 0.877 774 D CB 1.629 42.450 40.800 0.035 0.000 1.150 774 D HN 0.329 nan 8.370 nan 0.000 0.494 775 P HA 0.017 nan 4.420 nan 0.000 0.245 775 P C -0.248 177.164 177.300 0.186 0.000 1.206 775 P CA 0.117 63.320 63.100 0.173 0.000 0.781 775 P CB 0.428 32.205 31.700 0.128 0.000 0.994 776 T N 0.894 115.513 114.554 0.109 0.000 2.772 776 T HA 0.386 4.751 4.350 0.024 0.000 0.288 776 T C -0.355 174.351 174.700 0.010 0.000 0.994 776 T CA -0.358 61.795 62.100 0.090 0.000 0.951 776 T CB 1.763 70.669 68.868 0.063 0.000 0.933 776 T HN -0.302 nan 8.240 nan 0.000 0.447 777 V N 3.908 123.805 119.914 -0.028 0.000 2.350 777 V HA 0.299 4.433 4.120 0.024 0.000 0.285 777 V C -0.103 175.841 176.094 -0.248 0.000 1.014 777 V CA -1.136 61.048 62.300 -0.193 0.000 0.831 777 V CB 1.376 32.978 31.823 -0.369 0.000 1.000 777 V HN 0.778 nan 8.190 nan 0.000 0.433 778 D N 3.238 123.530 120.400 -0.180 0.000 2.400 778 D HA 0.270 4.925 4.640 0.024 0.000 0.238 778 D C 0.819 176.973 176.300 -0.244 0.000 1.157 778 D CA 0.560 54.464 54.000 -0.160 0.000 0.889 778 D CB 1.137 41.880 40.800 -0.096 0.000 1.199 778 D HN 0.714 nan 8.370 nan 0.000 0.436 779 G N -0.304 108.380 108.800 -0.192 0.000 2.353 779 G HA2 0.359 4.333 3.960 0.024 0.000 0.239 779 G HA3 0.359 4.333 3.960 0.024 0.000 0.239 779 G C 1.159 175.974 174.900 -0.142 0.000 1.295 779 G CA 0.024 45.011 45.100 -0.187 0.000 0.884 779 G HN 0.754 nan 8.290 nan 0.000 0.537 780 G N 0.461 109.176 108.800 -0.141 0.000 2.212 780 G HA2 0.099 4.073 3.960 0.024 0.000 0.266 780 G HA3 0.099 4.073 3.960 0.024 0.000 0.266 780 G C 0.716 175.557 174.900 -0.099 0.000 0.978 780 G CA 0.960 46.004 45.100 -0.093 0.000 0.632 780 G HN 1.921 nan 8.290 nan 0.000 0.537 781 A N -0.575 122.162 122.820 -0.139 0.000 2.269 781 A HA 0.843 5.178 4.320 0.024 0.000 0.319 781 A C 0.195 177.708 177.584 -0.119 0.000 1.110 781 A CA 0.577 52.544 52.037 -0.116 0.000 0.847 781 A CB 1.047 19.976 19.000 -0.120 0.000 1.161 781 A HN 1.032 nan 8.150 nan 0.000 0.497 782 Q N -0.082 119.679 119.800 -0.066 0.000 2.394 782 Q HA 0.652 5.006 4.340 0.024 0.000 0.273 782 Q C -1.481 174.524 176.000 0.010 0.000 1.089 782 Q CA -0.777 55.016 55.803 -0.016 0.000 0.812 782 Q CB 2.089 30.844 28.738 0.029 0.000 1.353 782 Q HN 1.036 nan 8.270 nan 0.000 0.438 783 V N -0.083 119.854 119.914 0.038 0.000 2.962 783 V HA 0.623 4.757 4.120 0.024 0.000 0.313 783 V C -1.113 175.074 176.094 0.155 0.000 1.099 783 V CA -0.901 61.436 62.300 0.062 0.000 0.971 783 V CB 1.629 33.431 31.823 -0.035 0.000 1.028 783 V HN 0.962 nan 8.190 nan 0.000 0.430 784 Q N 2.189 122.054 119.800 0.109 0.000 2.309 784 Q HA 0.613 4.967 4.340 0.024 0.000 0.264 784 Q C -1.124 174.885 176.000 0.016 0.000 1.008 784 Q CA -0.625 55.166 55.803 -0.020 0.000 0.853 784 Q CB 2.424 31.155 28.738 -0.012 0.000 1.314 784 Q HN 0.953 nan 8.270 nan 0.000 0.448 785 Q N 2.387 122.142 119.800 -0.074 0.000 2.356 785 Q HA 0.563 4.917 4.340 0.024 0.000 0.270 785 Q C -1.864 174.012 176.000 -0.206 0.000 1.058 785 Q CA -0.742 55.049 55.803 -0.020 0.000 0.802 785 Q CB 2.332 31.172 28.738 0.170 0.000 1.303 785 Q HN 0.554 nan 8.270 nan 0.000 0.444 786 V N 3.722 123.498 119.914 -0.231 0.000 2.417 786 V HA 0.476 4.611 4.120 0.024 0.000 0.291 786 V C -0.661 175.252 176.094 -0.302 0.000 1.024 786 V CA -0.681 61.354 62.300 -0.441 0.000 0.861 786 V CB 1.762 33.308 31.823 -0.461 0.000 0.985 786 V HN 0.635 nan 8.190 nan 0.000 0.436 787 V N 4.826 124.542 119.914 -0.331 0.000 2.378 787 V HA 0.445 4.579 4.120 0.024 0.000 0.288 787 V C -0.174 175.791 176.094 -0.215 0.000 1.016 787 V CA -0.834 61.343 62.300 -0.205 0.000 0.840 787 V CB 1.693 33.430 31.823 -0.143 0.000 0.994 787 V HN 0.823 nan 8.190 nan 0.000 0.431 788 N N 5.076 123.682 118.700 -0.156 0.000 2.434 788 N HA 0.577 5.332 4.740 0.024 0.000 0.272 788 N C -0.742 174.728 175.510 -0.067 0.000 1.040 788 N CA -0.179 52.797 53.050 -0.124 0.000 0.956 788 N CB 2.193 40.620 38.487 -0.100 0.000 1.108 788 N HN 0.549 nan 8.380 nan 0.000 0.481 789 I N 0.741 121.294 120.570 -0.028 0.000 2.433 789 I HA 0.293 4.478 4.170 0.024 0.000 0.292 789 I C 0.227 176.401 176.117 0.095 0.000 1.001 789 I CA -0.570 60.765 61.300 0.059 0.000 1.119 789 I CB 1.898 40.015 38.000 0.195 0.000 1.289 789 I HN 0.321 nan 8.210 nan 0.000 0.438 790 E N 5.676 125.889 120.200 0.021 0.000 2.244 790 E HA 0.269 4.633 4.350 0.024 0.000 0.260 790 E C -1.592 174.918 176.600 -0.150 0.000 0.884 790 E CA -0.614 55.769 56.400 -0.029 0.000 0.777 790 E CB 1.966 31.643 29.700 -0.039 0.000 1.197 790 E HN 0.757 nan 8.360 nan 0.000 0.416 791 C N 7.426 126.533 119.300 -0.321 0.000 2.482 791 C HA 0.287 4.761 4.460 0.024 0.000 0.378 791 C C 1.525 176.370 174.990 -0.241 0.000 1.284 791 C CA -0.592 58.145 59.018 -0.467 0.000 1.826 791 C CB -0.934 26.163 27.740 -1.071 0.000 2.473 791 C HN 0.793 nan 8.230 nan 0.000 0.562 792 I N 3.977 124.454 120.570 -0.155 0.000 2.585 792 I HA 0.128 4.312 4.170 0.024 0.000 0.254 792 I C 1.309 177.395 176.117 -0.051 0.000 1.129 792 I CA 0.970 62.218 61.300 -0.086 0.000 1.455 792 I CB -1.102 36.858 38.000 -0.067 0.000 1.111 792 I HN 0.722 nan 8.210 nan 0.000 0.433 793 S N 0.162 115.849 115.700 -0.021 0.000 2.615 793 S HA 0.228 4.712 4.470 0.024 0.000 0.269 793 S C -1.636 173.014 174.600 0.083 0.000 1.161 793 S CA -0.854 57.352 58.200 0.010 0.000 0.817 793 S CB 1.391 64.599 63.200 0.013 0.000 1.131 793 S HN 0.361 nan 8.310 nan 0.000 0.467 794 D N 1.352 121.770 120.400 0.030 0.000 2.423 794 D HA 0.295 4.950 4.640 0.024 0.000 0.238 794 D C -0.165 176.192 176.300 0.095 0.000 1.142 794 D CA 0.286 54.278 54.000 -0.015 0.000 0.884 794 D CB 0.050 40.788 40.800 -0.102 0.000 1.199 794 D HN 0.429 nan 8.370 nan 0.000 0.438 795 F N -2.796 117.135 119.950 -0.030 0.000 2.626 795 F HA 0.517 5.058 4.527 0.023 0.000 0.311 795 F C 0.360 176.169 175.800 0.016 0.000 1.088 795 F CA -1.024 56.972 58.000 -0.006 0.000 0.949 795 F CB 1.764 40.764 39.000 0.001 0.000 1.322 795 F HN 0.162 nan 8.300 nan 0.000 0.461 796 T N -0.785 113.835 114.554 0.109 0.000 3.019 796 T HA 0.170 4.534 4.350 0.024 0.000 0.247 796 T C 0.266 175.051 174.700 0.143 0.000 0.992 796 T CA 0.168 62.292 62.100 0.040 0.000 1.036 796 T CB -0.004 68.875 68.868 0.019 0.000 1.063 796 T HN 0.628 nan 8.240 nan 0.000 0.476 797 E N 1.101 121.417 120.200 0.194 0.000 2.391 797 E HA 0.570 4.934 4.350 0.024 0.000 0.255 797 E C -0.463 176.280 176.600 0.237 0.000 1.187 797 E CA -0.471 56.020 56.400 0.152 0.000 0.941 797 E CB 0.678 30.436 29.700 0.097 0.000 1.010 797 E HN 0.342 nan 8.360 nan 0.000 0.458 798 A N 1.786 124.693 122.820 0.145 0.000 2.355 798 A HA 0.592 4.927 4.320 0.024 0.000 0.324 798 A C -2.471 175.181 177.584 0.115 0.000 1.117 798 A CA -1.623 50.533 52.037 0.199 0.000 0.785 798 A CB 0.866 19.988 19.000 0.204 0.000 1.254 798 A HN 0.315 nan 8.150 nan 0.000 0.453 799 P HA 0.386 nan 4.420 nan 0.000 0.274 799 P C -0.846 176.488 177.300 0.056 0.000 1.237 799 P CA -0.264 62.868 63.100 0.053 0.000 0.793 799 P CB 0.794 32.517 31.700 0.038 0.000 0.977 800 V N 2.705 122.633 119.914 0.023 0.000 2.459 800 V HA 0.308 4.443 4.120 0.024 0.000 0.295 800 V C -0.182 175.913 176.094 0.002 0.000 1.029 800 V CA -0.622 61.686 62.300 0.013 0.000 0.874 800 V CB 1.503 33.322 31.823 -0.006 0.000 0.985 800 V HN 0.349 nan 8.190 nan 0.000 0.438 801 L N 5.827 127.049 121.223 -0.002 0.000 2.265 801 L HA 0.501 4.856 4.340 0.024 0.000 0.289 801 L C -0.061 176.781 176.870 -0.046 0.000 1.033 801 L CA 0.381 55.217 54.840 -0.008 0.000 0.814 801 L CB 0.936 43.007 42.059 0.019 0.000 1.203 801 L HN 0.724 nan 8.230 nan 0.000 0.423 802 N N 6.259 124.925 118.700 -0.057 0.000 2.408 802 N HA 0.347 5.101 4.740 0.024 0.000 0.280 802 N C -1.430 174.000 175.510 -0.133 0.000 1.002 802 N CA -0.594 52.404 53.050 -0.087 0.000 0.907 802 N CB 1.127 39.577 38.487 -0.062 0.000 1.161 802 N HN 0.487 nan 8.380 nan 0.000 0.488 803 I N 2.639 123.105 120.570 -0.174 0.000 2.362 803 I HA 0.328 4.512 4.170 0.024 0.000 0.289 803 I C -0.196 175.784 176.117 -0.227 0.000 0.994 803 I CA -0.427 60.704 61.300 -0.282 0.000 1.158 803 I CB 1.261 39.108 38.000 -0.255 0.000 1.315 803 I HN 0.477 nan 8.210 nan 0.000 0.451 804 Q N 6.343 125.991 119.800 -0.253 0.000 2.337 804 Q HA 0.751 5.105 4.340 0.024 0.000 0.270 804 Q C -1.275 174.661 176.000 -0.107 0.000 1.043 804 Q CA -0.574 55.117 55.803 -0.186 0.000 0.794 804 Q CB 3.158 31.933 28.738 0.062 0.000 1.281 804 Q HN 0.619 nan 8.270 nan 0.000 0.446 805 F N -1.650 118.083 119.950 -0.361 0.000 2.831 805 F HA 0.676 5.215 4.527 0.021 0.000 0.318 805 F C -1.421 174.329 175.800 -0.082 0.000 1.174 805 F CA -1.445 56.443 58.000 -0.185 0.000 0.918 805 F CB 1.345 40.246 39.000 -0.166 0.000 1.364 805 F HN 0.202 nan 8.300 nan 0.000 0.475 806 R N 0.736 121.364 120.500 0.214 0.000 2.514 806 R HA 0.577 4.931 4.340 0.024 0.000 0.301 806 R C -2.186 174.323 176.300 0.349 0.000 0.962 806 R CA -1.009 55.182 56.100 0.151 0.000 0.882 806 R CB 2.013 32.419 30.300 0.177 0.000 1.143 806 R HN 0.780 nan 8.270 nan 0.000 0.452 807 Y N 0.279 120.632 120.300 0.088 0.000 2.362 807 Y HA 0.346 4.912 4.550 0.027 0.000 0.326 807 Y C 0.469 176.445 175.900 0.126 0.000 1.083 807 Y CA -0.198 58.034 58.100 0.220 0.000 1.073 807 Y CB 1.860 40.465 38.460 0.241 0.000 1.211 807 Y HN 0.839 nan 8.280 nan 0.000 0.433 808 G N 3.264 111.762 108.800 -0.504 0.000 2.258 808 G HA2 0.012 3.987 3.960 0.024 0.000 0.274 808 G HA3 0.012 3.987 3.960 0.024 0.000 0.274 808 G C 1.039 175.850 174.900 -0.148 0.000 1.021 808 G CA 1.009 45.852 45.100 -0.428 0.000 0.798 808 G HN 2.259 nan 8.290 nan 0.000 0.507 809 G N -2.232 106.534 108.800 -0.057 0.000 2.136 809 G HA2 0.198 4.173 3.960 0.024 0.000 0.242 809 G HA3 0.198 4.173 3.960 0.024 0.000 0.242 809 G C 0.588 175.498 174.900 0.016 0.000 0.989 809 G CA 1.412 46.508 45.100 -0.008 0.000 0.682 809 G HN 2.689 nan 8.290 nan 0.000 0.522 810 T N -2.468 112.102 114.554 0.027 0.000 2.906 810 T HA 0.683 5.048 4.350 0.024 0.000 0.295 810 T C -0.497 174.224 174.700 0.036 0.000 1.075 810 T CA -0.847 61.280 62.100 0.045 0.000 1.005 810 T CB 2.478 71.369 68.868 0.038 0.000 1.136 810 T HN 1.256 nan 8.240 nan 0.000 0.498 811 F N 2.319 122.210 119.950 -0.099 0.000 2.411 811 F HA 0.549 5.092 4.527 0.026 0.000 0.355 811 F C -0.192 175.448 175.800 -0.266 0.000 1.117 811 F CA -0.601 57.296 58.000 -0.171 0.000 1.139 811 F CB 0.973 39.898 39.000 -0.124 0.000 1.120 811 F HN 0.458 nan 8.300 nan 0.000 0.493 812 Q N 4.759 123.744 119.800 -1.358 0.000 2.312 812 Q HA 0.319 4.673 4.340 0.024 0.000 0.263 812 Q C -1.336 173.720 176.000 -1.573 0.000 0.995 812 Q CA -0.826 54.138 55.803 -1.398 0.000 0.853 812 Q CB 1.979 29.654 28.738 -1.771 0.000 1.300 812 Q HN 0.798 nan 8.270 nan 0.000 0.448 813 N N 0.515 118.637 118.700 -0.963 0.000 2.287 813 N HA 0.586 5.341 4.740 0.024 0.000 0.289 813 N C -1.934 173.405 175.510 -0.284 0.000 1.066 813 N CA -0.376 52.335 53.050 -0.565 0.000 0.841 813 N CB 1.715 40.004 38.487 -0.330 0.000 1.599 813 N HN 0.248 nan 8.380 nan 0.000 0.476 814 V N 1.416 121.204 119.914 -0.211 0.000 2.888 814 V HA 0.638 4.773 4.120 0.024 0.000 0.309 814 V C -0.853 175.105 176.094 -0.227 0.000 1.114 814 V CA -0.675 61.488 62.300 -0.228 0.000 0.940 814 V CB 2.067 33.712 31.823 -0.296 0.000 1.021 814 V HN 0.758 nan 8.190 nan 0.000 0.426 815 S N 2.375 117.939 115.700 -0.226 0.000 2.594 815 S HA 0.753 5.238 4.470 0.024 0.000 0.296 815 S C -1.100 173.395 174.600 -0.175 0.000 1.124 815 S CA -0.492 57.613 58.200 -0.159 0.000 1.011 815 S CB 1.856 65.007 63.200 -0.083 0.000 1.016 815 S HN 0.674 nan 8.310 nan 0.000 0.485 816 V N 4.269 124.097 119.914 -0.143 0.000 2.760 816 V HA 0.507 4.641 4.120 0.024 0.000 0.309 816 V C -1.055 175.050 176.094 0.018 0.000 1.077 816 V CA -0.920 61.338 62.300 -0.071 0.000 0.910 816 V CB 1.914 33.663 31.823 -0.122 0.000 1.008 816 V HN 0.833 nan 8.190 nan 0.000 0.424 817 K N 5.528 125.977 120.400 0.080 0.000 2.412 817 K HA 0.341 4.675 4.320 0.024 0.000 0.281 817 K C -0.457 176.295 176.600 0.254 0.000 1.027 817 K CA -0.094 56.273 56.287 0.133 0.000 0.989 817 K CB 0.813 33.347 32.500 0.057 0.000 0.935 817 K HN 0.554 nan 8.250 nan 0.000 0.475 818 L N 6.223 127.574 121.223 0.215 0.000 2.290 818 L HA 0.177 4.532 4.340 0.024 0.000 0.284 818 L C -1.662 175.366 176.870 0.263 0.000 1.078 818 L CA -1.839 53.100 54.840 0.165 0.000 0.815 818 L CB 1.170 43.287 42.059 0.097 0.000 1.162 818 L HN 0.462 nan 8.230 nan 0.000 0.435 819 P HA 0.113 nan 4.420 nan 0.000 0.225 819 P C -0.345 176.960 177.300 0.008 0.000 1.768 819 P CA 0.136 63.119 63.100 -0.195 0.000 0.943 819 P CB -0.349 31.097 31.700 -0.424 0.000 1.936 820 I N 1.866 122.547 120.570 0.186 0.000 2.297 820 I HA 0.195 4.380 4.170 0.024 0.000 0.291 820 I C 0.929 177.277 176.117 0.384 0.000 1.033 820 I CA -0.064 61.396 61.300 0.266 0.000 1.253 820 I CB 1.248 39.418 38.000 0.284 0.000 1.396 820 I HN 0.099 nan 8.210 nan 0.000 0.476 821 T N 2.370 117.055 114.554 0.217 0.000 2.916 821 T HA 0.320 4.684 4.350 0.024 0.000 0.292 821 T C 0.669 175.351 174.700 -0.031 0.000 1.064 821 T CA -0.839 61.365 62.100 0.175 0.000 1.011 821 T CB 2.058 70.957 68.868 0.052 0.000 1.152 821 T HN 0.327 nan 8.240 nan 0.000 0.510 822 L N 1.854 122.848 121.223 -0.381 0.000 2.043 822 L HA -0.143 4.212 4.340 0.024 0.000 0.212 822 L C 2.401 179.043 176.870 -0.379 0.000 1.075 822 L CA 2.393 56.947 54.840 -0.477 0.000 0.752 822 L CB -1.122 40.565 42.059 -0.620 0.000 0.891 822 L HN 0.912 nan 8.230 nan 0.000 0.432 823 N N -1.288 117.094 118.700 -0.531 0.000 2.519 823 N HA -0.209 4.545 4.740 0.024 0.000 0.186 823 N C 1.253 176.404 175.510 -0.598 0.000 1.062 823 N CA 0.767 53.353 53.050 -0.772 0.000 0.910 823 N CB -0.432 37.308 38.487 -1.244 0.000 0.958 823 N HN 0.360 nan 8.380 nan 0.000 0.445 824 K N 0.450 120.412 120.400 -0.730 0.000 2.362 824 K HA -0.020 4.314 4.320 0.024 0.000 0.200 824 K C 0.432 176.358 176.600 -1.124 0.000 1.046 824 K CA 0.455 56.029 56.287 -1.190 0.000 0.952 824 K CB -0.328 30.842 32.500 -2.217 0.000 0.753 824 K HN 0.347 nan 8.250 nan 0.000 0.466 825 F N -0.296 119.454 119.950 -0.334 0.000 2.730 825 F HA 0.248 4.790 4.527 0.024 0.000 0.295 825 F C 0.495 176.276 175.800 -0.033 0.000 1.143 825 F CA -0.698 57.247 58.000 -0.091 0.000 1.367 825 F CB -0.337 38.650 39.000 -0.021 0.000 0.970 825 F HN -0.187 nan 8.300 nan 0.000 0.514 826 F N 1.465 121.375 119.950 -0.068 0.000 2.418 826 F HA 0.212 4.753 4.527 0.023 0.000 0.341 826 F C 0.593 176.413 175.800 0.033 0.000 1.120 826 F CA -0.510 57.453 58.000 -0.063 0.000 1.232 826 F CB 0.721 39.630 39.000 -0.151 0.000 1.175 826 F HN -0.039 nan 8.300 nan 0.000 0.569 827 Q N 7.172 127.188 119.800 0.361 0.000 2.339 827 Q HA 0.354 4.709 4.340 0.024 0.000 0.268 827 Q C -2.695 173.374 176.000 0.114 0.000 1.027 827 Q CA -2.351 53.601 55.803 0.249 0.000 0.759 827 Q CB 1.890 30.832 28.738 0.340 0.000 1.244 827 Q HN 0.191 nan 8.270 nan 0.000 0.464 828 P HA 0.056 nan 4.420 nan 0.000 0.275 828 P C -0.920 176.377 177.300 -0.005 0.000 1.228 828 P CA 0.019 63.077 63.100 -0.070 0.000 0.786 828 P CB 1.014 32.671 31.700 -0.071 0.000 0.927 829 T N -0.821 113.723 114.554 -0.017 0.000 2.934 829 T HA 0.301 4.665 4.350 0.024 0.000 0.328 829 T C -0.107 174.606 174.700 0.021 0.000 1.068 829 T CA -0.849 61.265 62.100 0.024 0.000 1.018 829 T CB 0.542 69.439 68.868 0.048 0.000 1.009 829 T HN 0.180 nan 8.240 nan 0.000 0.471 830 E N 4.251 124.462 120.200 0.018 0.000 2.373 830 E HA 0.495 4.859 4.350 0.024 0.000 0.267 830 E C 0.297 176.915 176.600 0.029 0.000 1.032 830 E CA -0.172 56.236 56.400 0.013 0.000 0.889 830 E CB 1.299 31.004 29.700 0.009 0.000 0.984 830 E HN 0.928 nan 8.360 nan 0.000 0.425 831 M N -1.305 118.312 119.600 0.028 0.000 2.643 831 M HA 0.630 5.124 4.480 0.024 0.000 0.276 831 M C -1.200 175.121 176.300 0.035 0.000 1.200 831 M CA -1.073 54.255 55.300 0.046 0.000 0.863 831 M CB 1.603 34.250 32.600 0.078 0.000 1.711 831 M HN 0.289 nan 8.290 nan 0.000 0.492 832 A N 1.278 124.125 122.820 0.045 0.000 2.386 832 A HA 0.485 4.819 4.320 0.024 0.000 0.248 832 A C 1.087 178.709 177.584 0.063 0.000 1.082 832 A CA 0.320 52.383 52.037 0.043 0.000 0.789 832 A CB 0.817 19.847 19.000 0.050 0.000 1.025 832 A HN 1.042 nan 8.150 nan 0.000 0.490 833 S N -0.277 115.458 115.700 0.059 0.000 2.389 833 S HA -0.318 4.166 4.470 0.024 0.000 0.229 833 S C 2.072 176.801 174.600 0.216 0.000 1.048 833 S CA 2.385 60.645 58.200 0.099 0.000 1.117 833 S CB -0.607 62.688 63.200 0.159 0.000 1.020 833 S HN 0.855 nan 8.310 nan 0.000 0.430 834 Q N 0.124 120.060 119.800 0.227 0.000 2.133 834 Q HA -0.226 4.128 4.340 0.024 0.000 0.208 834 Q C 1.486 177.602 176.000 0.193 0.000 0.991 834 Q CA 2.280 58.227 55.803 0.241 0.000 0.867 834 Q CB -0.411 28.416 28.738 0.148 0.000 0.911 834 Q HN 0.549 nan 8.270 nan 0.000 0.417 835 D N -0.438 120.042 120.400 0.133 0.000 2.178 835 D HA -0.128 4.527 4.640 0.024 0.000 0.202 835 D C 1.443 177.790 176.300 0.077 0.000 0.974 835 D CA 0.803 54.861 54.000 0.097 0.000 0.841 835 D CB -0.313 40.534 40.800 0.079 0.000 0.953 835 D HN 0.330 nan 8.370 nan 0.000 0.478 836 F N 0.290 120.200 119.950 -0.067 0.000 2.113 836 F HA -0.133 4.408 4.527 0.024 0.000 0.297 836 F C 1.965 177.685 175.800 -0.134 0.000 1.103 836 F CA 1.290 59.188 58.000 -0.170 0.000 1.248 836 F CB -0.484 38.272 39.000 -0.406 0.000 0.999 836 F HN -0.137 nan 8.300 nan 0.000 0.475 837 F N 0.806 120.826 119.950 0.116 0.000 2.171 837 F HA -0.214 4.328 4.527 0.024 0.000 0.300 837 F C 2.525 178.346 175.800 0.035 0.000 1.090 837 F CA 1.456 59.491 58.000 0.058 0.000 1.293 837 F CB -0.701 38.371 39.000 0.120 0.000 1.013 837 F HN 0.046 nan 8.300 nan 0.000 0.486 838 Q N 0.036 119.941 119.800 0.174 0.000 2.084 838 Q HA -0.189 4.165 4.340 0.024 0.000 0.202 838 Q C 2.257 178.282 176.000 0.043 0.000 0.978 838 Q CA 1.387 57.254 55.803 0.108 0.000 0.844 838 Q CB -0.283 28.505 28.738 0.082 0.000 0.898 838 Q HN 0.452 nan 8.270 nan 0.000 0.426 839 R N -0.126 120.355 120.500 -0.030 0.000 2.090 839 R HA -0.102 4.253 4.340 0.024 0.000 0.228 839 R C 2.070 178.314 176.300 -0.094 0.000 1.110 839 R CA 0.998 57.054 56.100 -0.074 0.000 0.973 839 R CB -0.319 29.917 30.300 -0.106 0.000 0.869 839 R HN 0.464 nan 8.270 nan 0.000 0.440 840 W N 2.538 123.605 121.300 -0.388 0.000 2.338 840 W HA -0.188 4.486 4.660 0.023 0.000 0.304 840 W C 0.532 176.985 176.519 -0.110 0.000 1.212 840 W CA 1.359 58.505 57.345 -0.331 0.000 1.264 840 W CB 0.043 29.245 29.460 -0.430 0.000 1.142 840 W HN -0.012 nan 8.180 nan 0.000 0.512 841 K N 0.487 120.958 120.400 0.118 0.000 2.522 841 K HA -0.026 4.308 4.320 0.024 0.000 0.194 841 K C 1.401 177.989 176.600 -0.020 0.000 1.026 841 K CA 0.319 56.643 56.287 0.061 0.000 1.119 841 K CB -0.024 32.573 32.500 0.161 0.000 0.856 841 K HN 0.328 nan 8.250 nan 0.000 0.513 842 Q N 0.656 120.420 119.800 -0.061 0.000 2.282 842 Q HA 0.151 4.506 4.340 0.024 0.000 0.206 842 Q C 0.123 176.069 176.000 -0.090 0.000 0.878 842 Q CA -0.233 55.536 55.803 -0.057 0.000 0.944 842 Q CB 0.407 29.121 28.738 -0.041 0.000 1.100 842 Q HN 0.287 nan 8.270 nan 0.000 0.509 843 L N 0.949 122.081 121.223 -0.151 0.000 2.453 843 L HA -0.012 4.343 4.340 0.024 0.000 0.272 843 L C 0.721 177.526 176.870 -0.109 0.000 1.182 843 L CA 0.239 54.982 54.840 -0.162 0.000 0.858 843 L CB 0.805 42.706 42.059 -0.264 0.000 1.120 843 L HN 0.092 nan 8.230 nan 0.000 0.474 844 S N 2.219 117.869 115.700 -0.083 0.000 2.811 844 S HA 0.236 4.721 4.470 0.024 0.000 0.237 844 S C 0.358 174.927 174.600 -0.052 0.000 1.038 844 S CA -0.443 57.722 58.200 -0.058 0.000 0.881 844 S CB -0.069 63.106 63.200 -0.042 0.000 0.815 844 S HN 0.679 nan 8.310 nan 0.000 0.582 845 N N 3.655 122.325 118.700 -0.050 0.000 2.444 845 N HA 0.290 5.045 4.740 0.024 0.000 0.271 845 N C -2.031 173.450 175.510 -0.049 0.000 1.069 845 N CA -1.755 51.270 53.050 -0.041 0.000 0.965 845 N CB 0.942 39.409 38.487 -0.034 0.000 1.092 845 N HN 0.229 nan 8.380 nan 0.000 0.476 846 P HA -0.179 nan 4.420 nan 0.000 0.221 846 P C 0.656 177.933 177.300 -0.038 0.000 1.145 846 P CA 1.259 64.334 63.100 -0.042 0.000 0.795 846 P CB 0.468 32.152 31.700 -0.026 0.000 0.775 847 Q N 0.106 119.887 119.800 -0.031 0.000 2.291 847 Q HA -0.151 4.204 4.340 0.024 0.000 0.206 847 Q C 2.009 177.990 176.000 -0.033 0.000 0.976 847 Q CA 1.135 56.923 55.803 -0.025 0.000 0.875 847 Q CB -0.587 28.139 28.738 -0.021 0.000 0.927 847 Q HN 0.558 nan 8.270 nan 0.000 0.450 848 Q N 0.481 120.252 119.800 -0.049 0.000 2.435 848 Q HA 0.007 4.362 4.340 0.024 0.000 0.207 848 Q C 0.299 176.254 176.000 -0.075 0.000 0.956 848 Q CA 0.164 55.931 55.803 -0.060 0.000 0.917 848 Q CB 0.333 29.027 28.738 -0.074 0.000 0.997 848 Q HN 0.312 nan 8.270 nan 0.000 0.497 849 E N 0.609 120.763 120.200 -0.077 0.000 2.151 849 E HA 0.369 4.734 4.350 0.024 0.000 0.275 849 E C -1.492 175.094 176.600 -0.023 0.000 0.936 849 E CA -0.471 55.880 56.400 -0.081 0.000 0.777 849 E CB 1.352 30.985 29.700 -0.112 0.000 1.108 849 E HN -0.167 nan 8.360 nan 0.000 0.401 850 V N 4.897 124.815 119.914 0.007 0.000 2.531 850 V HA 0.285 4.419 4.120 0.024 0.000 0.301 850 V C -0.637 175.498 176.094 0.068 0.000 1.034 850 V CA -0.712 61.608 62.300 0.034 0.000 0.865 850 V CB 1.811 33.654 31.823 0.033 0.000 0.995 850 V HN 0.746 nan 8.190 nan 0.000 0.424 851 Q N 3.120 122.965 119.800 0.076 0.000 2.365 851 Q HA 0.557 4.912 4.340 0.024 0.000 0.269 851 Q C -1.029 175.041 176.000 0.117 0.000 1.061 851 Q CA -0.762 55.106 55.803 0.107 0.000 0.816 851 Q CB 2.753 31.554 28.738 0.105 0.000 1.325 851 Q HN 0.660 nan 8.270 nan 0.000 0.446 852 N N 2.051 120.850 118.700 0.164 0.000 2.430 852 N HA 0.375 5.130 4.740 0.024 0.000 0.290 852 N C -1.917 173.775 175.510 0.304 0.000 1.063 852 N CA -0.410 52.771 53.050 0.219 0.000 0.883 852 N CB 1.047 39.661 38.487 0.211 0.000 1.465 852 N HN 0.415 nan 8.380 nan 0.000 0.493 853 I N 5.352 126.049 120.570 0.211 0.000 2.337 853 I HA 0.384 4.568 4.170 0.024 0.000 0.285 853 I C -0.633 175.565 176.117 0.134 0.000 1.041 853 I CA -0.533 60.824 61.300 0.094 0.000 1.199 853 I CB -0.406 37.618 38.000 0.040 0.000 1.370 853 I HN 0.392 nan 8.210 nan 0.000 0.470 854 F N 3.581 123.574 119.950 0.072 0.000 2.631 854 F HA 0.738 5.279 4.527 0.023 0.000 0.328 854 F C -0.290 175.563 175.800 0.088 0.000 1.067 854 F CA -1.304 56.739 58.000 0.072 0.000 0.969 854 F CB 1.062 40.107 39.000 0.074 0.000 1.332 854 F HN -0.031 nan 8.300 nan 0.000 0.490 855 K N 1.425 121.949 120.400 0.208 0.000 2.205 855 K HA 0.591 4.926 4.320 0.024 0.000 0.279 855 K C -0.326 176.426 176.600 0.254 0.000 1.027 855 K CA -0.632 55.721 56.287 0.110 0.000 0.932 855 K CB 1.577 34.135 32.500 0.095 0.000 1.032 855 K HN 0.865 nan 8.250 nan 0.000 0.466 856 A N 2.933 125.849 122.820 0.161 0.000 2.488 856 A HA 0.024 4.359 4.320 0.024 0.000 0.249 856 A C 0.601 178.290 177.584 0.174 0.000 1.083 856 A CA 0.219 52.440 52.037 0.305 0.000 0.768 856 A CB 0.180 19.317 19.000 0.228 0.000 1.017 856 A HN 0.810 nan 8.150 nan 0.000 0.496 857 K N 0.622 121.083 120.400 0.102 0.000 2.352 857 K HA 0.075 4.409 4.320 0.024 0.000 0.194 857 K C -0.163 176.269 176.600 -0.280 0.000 1.038 857 K CA 0.502 56.697 56.287 -0.153 0.000 1.023 857 K CB 0.126 32.427 32.500 -0.332 0.000 0.840 857 K HN 0.822 nan 8.250 nan 0.000 0.519 858 H N 0.042 119.206 119.070 0.157 0.000 2.679 858 H HA 0.313 4.880 4.556 0.018 0.000 0.367 858 H C -2.516 172.893 175.328 0.135 0.000 1.162 858 H CA -2.871 53.242 56.048 0.109 0.000 1.181 858 H CB 1.054 30.853 29.762 0.062 0.000 1.693 858 H HN -0.210 nan 8.280 nan 0.000 0.538 859 P HA -0.002 nan 4.420 nan 0.000 0.265 859 P C 0.177 177.590 177.300 0.189 0.000 1.187 859 P CA 0.354 63.545 63.100 0.153 0.000 0.766 859 P CB 0.545 32.307 31.700 0.104 0.000 0.820 860 M N 2.616 122.314 119.600 0.162 0.000 2.228 860 M HA 0.176 4.671 4.480 0.024 0.000 0.351 860 M C 0.304 176.699 176.300 0.159 0.000 1.233 860 M CA 0.916 56.341 55.300 0.208 0.000 1.129 860 M CB 0.419 33.081 32.600 0.102 0.000 1.604 860 M HN 0.345 nan 8.290 nan 0.000 0.457 861 D N 1.586 122.094 120.400 0.180 0.000 2.861 861 D HA 0.138 4.793 4.640 0.024 0.000 0.216 861 D C 0.082 176.474 176.300 0.153 0.000 1.323 861 D CA -0.198 53.880 54.000 0.130 0.000 0.917 861 D CB 1.770 42.620 40.800 0.083 0.000 1.582 861 D HN 0.575 nan 8.370 nan 0.000 0.576 862 T N 2.321 116.985 114.554 0.183 0.000 2.635 862 T HA -0.161 4.203 4.350 0.024 0.000 0.267 862 T C 1.499 176.316 174.700 0.195 0.000 1.040 862 T CA 1.153 63.416 62.100 0.272 0.000 1.156 862 T CB 0.118 69.127 68.868 0.236 0.000 0.863 862 T HN 0.438 nan 8.240 nan 0.000 0.430 863 E N 0.745 121.016 120.200 0.118 0.000 2.051 863 E HA -0.063 4.302 4.350 0.024 0.000 0.192 863 E C 2.362 178.984 176.600 0.036 0.000 0.991 863 E CA 0.710 57.156 56.400 0.076 0.000 0.799 863 E CB -0.398 29.330 29.700 0.046 0.000 0.748 863 E HN 0.390 nan 8.360 nan 0.000 0.449 864 I N 1.259 121.840 120.570 0.018 0.000 2.208 864 I HA -0.214 3.971 4.170 0.024 0.000 0.245 864 I C 2.221 178.308 176.117 -0.049 0.000 1.097 864 I CA 1.287 62.568 61.300 -0.031 0.000 1.363 864 I CB -1.696 36.280 38.000 -0.040 0.000 1.051 864 I HN 0.072 nan 8.210 nan 0.000 0.413 865 T N 1.105 115.646 114.554 -0.021 0.000 2.708 865 T HA -0.189 4.175 4.350 0.024 0.000 0.266 865 T C 1.970 176.590 174.700 -0.134 0.000 1.037 865 T CA 1.386 63.447 62.100 -0.065 0.000 1.146 865 T CB -0.144 68.493 68.868 -0.383 0.000 0.865 865 T HN 0.325 nan 8.240 nan 0.000 0.435 866 K N 1.032 121.392 120.400 -0.068 0.000 2.063 866 K HA -0.021 4.314 4.320 0.024 0.000 0.208 866 K C 2.644 179.249 176.600 0.009 0.000 1.048 866 K CA 1.255 57.562 56.287 0.033 0.000 0.928 866 K CB -0.295 32.282 32.500 0.128 0.000 0.713 866 K HN 0.291 nan 8.250 nan 0.000 0.442 867 A N 1.670 124.483 122.820 -0.012 0.000 1.933 867 A HA -0.186 4.149 4.320 0.024 0.000 0.218 867 A C 1.873 179.429 177.584 -0.048 0.000 1.175 867 A CA 1.486 53.506 52.037 -0.029 0.000 0.628 867 A CB -0.242 18.731 19.000 -0.045 0.000 0.814 867 A HN 0.189 nan 8.150 nan 0.000 0.444 868 K N -0.503 119.843 120.400 -0.090 0.000 2.097 868 K HA 0.018 4.353 4.320 0.024 0.000 0.205 868 K C 1.736 178.328 176.600 -0.014 0.000 1.050 868 K CA 1.347 57.547 56.287 -0.144 0.000 0.938 868 K CB -0.278 31.978 32.500 -0.407 0.000 0.718 868 K HN 0.544 nan 8.250 nan 0.000 0.442 869 I N 0.985 121.577 120.570 0.038 0.000 2.233 869 I HA -0.252 3.932 4.170 0.024 0.000 0.243 869 I C 2.130 178.306 176.117 0.097 0.000 1.093 869 I CA 0.806 62.160 61.300 0.091 0.000 1.380 869 I CB -0.243 37.787 38.000 0.050 0.000 1.067 869 I HN 0.096 nan 8.210 nan 0.000 0.413 870 I N 1.176 121.774 120.570 0.045 0.000 2.163 870 I HA -0.230 3.954 4.170 0.024 0.000 0.243 870 I C 2.706 178.847 176.117 0.040 0.000 1.085 870 I CA 2.036 63.351 61.300 0.025 0.000 1.347 870 I CB -1.826 36.181 38.000 0.012 0.000 1.044 870 I HN 0.275 nan 8.210 nan 0.000 0.408 871 G N 0.118 108.944 108.800 0.044 0.000 2.432 871 G HA2 -0.304 3.670 3.960 0.024 0.000 0.219 871 G HA3 -0.304 3.670 3.960 0.024 0.000 0.219 871 G C 1.652 176.618 174.900 0.110 0.000 1.135 871 G CA 0.209 45.337 45.100 0.046 0.000 0.767 871 G HN 0.270 nan 8.290 nan 0.000 0.550 872 F N 1.718 121.657 119.950 -0.018 0.000 2.161 872 F HA 0.137 4.678 4.527 0.023 0.000 0.300 872 F C 2.175 178.039 175.800 0.108 0.000 1.089 872 F CA 1.723 59.744 58.000 0.035 0.000 1.282 872 F CB 0.126 39.165 39.000 0.066 0.000 1.010 872 F HN 0.302 nan 8.300 nan 0.000 0.485 873 G N -1.233 107.595 108.800 0.047 0.000 2.705 873 G HA2 -0.145 3.829 3.960 0.024 0.000 0.193 873 G HA3 -0.145 3.829 3.960 0.024 0.000 0.193 873 G C 0.511 175.170 174.900 -0.402 0.000 1.015 873 G CA 0.153 45.217 45.100 -0.060 0.000 0.743 873 G HN 0.718 nan 8.290 nan 0.000 0.476 874 S N 0.702 115.991 115.700 -0.685 0.000 2.634 874 S HA 0.784 5.268 4.470 0.024 0.000 0.261 874 S C 0.642 175.061 174.600 -0.301 0.000 1.271 874 S CA 0.708 58.426 58.200 -0.802 0.000 0.985 874 S CB 1.581 64.345 63.200 -0.727 0.000 0.968 874 S HN 1.873 nan 8.310 nan 0.000 0.568 875 A N 0.463 123.152 122.820 -0.217 0.000 2.340 875 A HA 0.584 4.919 4.320 0.024 0.000 0.268 875 A C -0.432 177.107 177.584 -0.075 0.000 1.100 875 A CA -0.664 51.312 52.037 -0.102 0.000 0.803 875 A CB 0.036 18.997 19.000 -0.066 0.000 1.043 875 A HN 0.961 nan 8.150 nan 0.000 0.488 876 L N 3.277 124.474 121.223 -0.043 0.000 2.255 876 L HA 0.463 4.817 4.340 0.024 0.000 0.289 876 L C -0.785 176.055 176.870 -0.051 0.000 1.046 876 L CA 0.004 54.829 54.840 -0.024 0.000 0.816 876 L CB 0.395 42.467 42.059 0.021 0.000 1.197 876 L HN 0.563 nan 8.230 nan 0.000 0.427 877 L N 5.512 126.671 121.223 -0.105 0.000 2.261 877 L HA 0.387 4.741 4.340 0.024 0.000 0.289 877 L C 0.239 177.021 176.870 -0.148 0.000 1.059 877 L CA -0.565 54.189 54.840 -0.144 0.000 0.816 877 L CB 0.515 42.426 42.059 -0.247 0.000 1.191 877 L HN 0.524 nan 8.230 nan 0.000 0.431 878 E N 3.584 123.725 120.200 -0.098 0.000 2.360 878 E HA 0.041 4.405 4.350 0.024 0.000 0.269 878 E C 0.096 176.630 176.600 -0.109 0.000 1.022 878 E CA -0.177 56.167 56.400 -0.093 0.000 0.887 878 E CB 0.654 30.320 29.700 -0.057 0.000 0.990 878 E HN 0.482 nan 8.360 nan 0.000 0.426 879 E N 0.507 120.634 120.200 -0.122 0.000 2.228 879 E HA -0.204 4.161 4.350 0.024 0.000 0.213 879 E C 0.363 176.910 176.600 -0.089 0.000 1.282 879 E CA 0.016 56.354 56.400 -0.103 0.000 0.707 879 E CB -1.326 28.334 29.700 -0.067 0.000 1.150 879 E HN 0.263 nan 8.360 nan 0.000 0.362 880 V N -0.477 119.346 119.914 -0.152 0.000 2.690 880 V HA -0.017 4.117 4.120 0.024 0.000 0.240 880 V C 1.033 177.139 176.094 0.020 0.000 1.078 880 V CA 0.877 63.086 62.300 -0.152 0.000 1.102 880 V CB 0.208 31.721 31.823 -0.517 0.000 0.800 880 V HN 0.369 nan 8.190 nan 0.000 0.479 881 D N 0.622 120.968 120.400 -0.090 0.000 2.389 881 D HA 0.085 4.740 4.640 0.024 0.000 0.247 881 D C -1.769 174.528 176.300 -0.005 0.000 1.128 881 D CA -1.521 52.486 54.000 0.012 0.000 0.884 881 D CB 1.953 42.688 40.800 -0.107 0.000 1.194 881 D HN 0.069 nan 8.370 nan 0.000 0.441 882 P HA -0.066 nan 4.420 nan 0.000 0.221 882 P C 0.165 177.431 177.300 -0.057 0.000 1.150 882 P CA 0.470 63.549 63.100 -0.036 0.000 0.800 882 P CB 0.177 31.841 31.700 -0.061 0.000 0.787 883 N N 0.594 119.255 118.700 -0.065 0.000 2.415 883 N HA 0.042 4.796 4.740 0.024 0.000 0.246 883 N C -1.470 173.970 175.510 -0.117 0.000 1.078 883 N CA -1.864 51.138 53.050 -0.079 0.000 0.942 883 N CB 0.739 39.184 38.487 -0.070 0.000 1.140 883 N HN 0.024 nan 8.380 nan 0.000 0.501 884 P HA -0.097 nan 4.420 nan 0.000 0.226 884 P C 0.654 177.815 177.300 -0.232 0.000 1.146 884 P CA 0.696 63.700 63.100 -0.160 0.000 0.773 884 P CB 0.273 31.903 31.700 -0.117 0.000 0.772 885 A N -1.074 121.630 122.820 -0.194 0.000 2.123 885 A HA 0.006 4.341 4.320 0.024 0.000 0.214 885 A C 1.110 178.502 177.584 -0.320 0.000 1.152 885 A CA 0.335 52.242 52.037 -0.216 0.000 0.728 885 A CB -0.640 18.299 19.000 -0.103 0.000 0.814 885 A HN 0.203 nan 8.150 nan 0.000 0.464 886 N N -0.831 117.696 118.700 -0.289 0.000 2.463 886 N HA 0.562 5.316 4.740 0.024 0.000 0.270 886 N C -1.013 174.226 175.510 -0.451 0.000 1.205 886 N CA -0.017 52.899 53.050 -0.222 0.000 0.974 886 N CB 0.424 38.850 38.487 -0.102 0.000 1.197 886 N HN 0.137 nan 8.380 nan 0.000 0.504 887 F N -0.542 119.355 119.950 -0.088 0.000 2.522 887 F HA 0.582 5.125 4.527 0.027 0.000 0.324 887 F C 0.127 175.828 175.800 -0.165 0.000 1.077 887 F CA -0.864 57.070 58.000 -0.111 0.000 0.944 887 F CB 1.430 40.380 39.000 -0.084 0.000 1.175 887 F HN -0.066 nan 8.300 nan 0.000 0.468 888 V N 1.071 120.950 119.914 -0.058 0.000 2.709 888 V HA 0.889 5.024 4.120 0.024 0.000 0.308 888 V C -0.164 175.827 176.094 -0.172 0.000 1.062 888 V CA -0.703 61.448 62.300 -0.248 0.000 0.901 888 V CB 1.815 33.258 31.823 -0.633 0.000 1.003 888 V HN 0.962 nan 8.190 nan 0.000 0.425 889 G N 2.010 110.760 108.800 -0.084 0.000 2.605 889 G HA2 0.939 4.914 3.960 0.024 0.000 0.296 889 G HA3 0.939 4.914 3.960 0.024 0.000 0.296 889 G C -1.249 173.696 174.900 0.075 0.000 1.304 889 G CA -0.318 44.769 45.100 -0.022 0.000 0.941 889 G HN 1.311 nan 8.290 nan 0.000 0.475 890 A N -0.870 121.960 122.820 0.016 0.000 2.555 890 A HA 0.969 5.304 4.320 0.024 0.000 0.297 890 A C -0.212 177.329 177.584 -0.071 0.000 1.060 890 A CA 0.165 52.251 52.037 0.082 0.000 0.710 890 A CB 1.589 20.709 19.000 0.199 0.000 1.282 890 A HN 2.284 nan 8.150 nan 0.000 0.399 891 G N -0.115 108.666 108.800 -0.032 0.000 2.495 891 G HA2 0.594 4.568 3.960 0.024 0.000 0.294 891 G HA3 0.594 4.568 3.960 0.024 0.000 0.294 891 G C -1.736 173.301 174.900 0.228 0.000 1.397 891 G CA -0.538 44.530 45.100 -0.054 0.000 0.790 891 G HN 0.840 nan 8.290 nan 0.000 0.486 892 I N 0.884 121.583 120.570 0.215 0.000 2.433 892 I HA 0.381 4.565 4.170 0.024 0.000 0.292 892 I C -0.444 175.621 176.117 -0.086 0.000 1.001 892 I CA -0.924 60.391 61.300 0.024 0.000 1.119 892 I CB 1.967 39.842 38.000 -0.209 0.000 1.289 892 I HN 0.154 nan 8.210 nan 0.000 0.438 893 I N 5.654 126.107 120.570 -0.194 0.000 2.342 893 I HA 0.227 4.411 4.170 0.024 0.000 0.291 893 I C 0.031 176.008 176.117 -0.232 0.000 1.010 893 I CA -0.266 60.851 61.300 -0.304 0.000 1.308 893 I CB 0.563 38.333 38.000 -0.384 0.000 1.400 893 I HN 0.433 nan 8.210 nan 0.000 0.488 894 H N 4.452 123.558 119.070 0.060 0.000 2.459 894 H HA 0.506 5.077 4.556 0.024 0.000 0.332 894 H C 0.183 175.503 175.328 -0.012 0.000 1.094 894 H CA -0.255 55.828 56.048 0.059 0.000 1.224 894 H CB 1.821 31.654 29.762 0.118 0.000 1.449 894 H HN 0.594 nan 8.280 nan 0.000 0.484 895 T N -1.282 113.325 114.554 0.088 0.000 2.883 895 T HA 0.217 4.581 4.350 0.024 0.000 0.301 895 T C 1.135 175.832 174.700 -0.005 0.000 1.158 895 T CA -1.100 60.978 62.100 -0.036 0.000 1.007 895 T CB 2.670 71.504 68.868 -0.057 0.000 1.186 895 T HN 0.534 nan 8.240 nan 0.000 0.499 896 K N 0.226 120.602 120.400 -0.040 0.000 2.113 896 K HA -0.152 4.183 4.320 0.024 0.000 0.208 896 K C 1.902 178.498 176.600 -0.007 0.000 1.047 896 K CA 2.315 58.588 56.287 -0.023 0.000 0.928 896 K CB -0.589 31.889 32.500 -0.037 0.000 0.716 896 K HN 0.815 nan 8.250 nan 0.000 0.446 897 T N -3.481 111.068 114.554 -0.009 0.000 3.037 897 T HA 0.064 4.428 4.350 0.024 0.000 0.251 897 T C 0.597 175.301 174.700 0.007 0.000 1.079 897 T CA 0.323 62.422 62.100 -0.002 0.000 1.067 897 T CB 0.479 69.343 68.868 -0.008 0.000 0.948 897 T HN 0.141 nan 8.240 nan 0.000 0.496 898 T N 1.376 115.938 114.554 0.014 0.000 3.047 898 T HA 0.394 4.758 4.350 0.024 0.000 0.340 898 T C -2.319 172.403 174.700 0.037 0.000 1.421 898 T CA -0.762 61.350 62.100 0.020 0.000 1.090 898 T CB 1.740 70.609 68.868 0.003 0.000 1.292 898 T HN 0.037 nan 8.240 nan 0.000 0.480 899 Q N 3.949 123.780 119.800 0.051 0.000 2.325 899 Q HA 0.484 4.839 4.340 0.024 0.000 0.262 899 Q C -0.405 175.592 176.000 -0.005 0.000 0.968 899 Q CA -0.738 55.098 55.803 0.055 0.000 0.877 899 Q CB 1.444 30.264 28.738 0.137 0.000 1.253 899 Q HN 0.606 nan 8.270 nan 0.000 0.448 900 I N 1.711 122.252 120.570 -0.050 0.000 2.330 900 I HA 0.332 4.516 4.170 0.024 0.000 0.289 900 I C 0.867 176.967 176.117 -0.027 0.000 1.001 900 I CA -0.565 60.710 61.300 -0.043 0.000 1.193 900 I CB 0.866 38.829 38.000 -0.063 0.000 1.345 900 I HN 0.507 nan 8.210 nan 0.000 0.461 901 G N 5.614 114.414 108.800 0.000 0.000 2.406 901 G HA2 0.356 4.331 3.960 0.024 0.000 0.251 901 G HA3 0.356 4.331 3.960 0.024 0.000 0.251 901 G C -0.581 174.359 174.900 0.066 0.000 1.271 901 G CA -0.022 45.098 45.100 0.033 0.000 0.859 901 G HN 0.704 nan 8.290 nan 0.000 0.540 902 C N 2.384 121.772 119.300 0.147 0.000 2.482 902 C HA 0.678 5.153 4.460 0.024 0.000 0.317 902 C C -0.029 175.103 174.990 0.237 0.000 1.197 902 C CA -0.703 58.441 59.018 0.211 0.000 1.432 902 C CB 0.542 28.510 27.740 0.380 0.000 2.062 902 C HN 0.643 nan 8.230 nan 0.000 0.471 903 L N 3.792 125.162 121.223 0.245 0.000 2.370 903 L HA 0.905 5.260 4.340 0.024 0.000 0.266 903 L C -0.918 176.225 176.870 0.455 0.000 1.002 903 L CA -0.728 54.342 54.840 0.384 0.000 0.818 903 L CB 1.669 43.964 42.059 0.394 0.000 1.325 903 L HN 0.601 nan 8.230 nan 0.000 0.418 904 L N 0.259 121.777 121.223 0.492 0.000 2.472 904 L HA 0.734 5.088 4.340 0.024 0.000 0.260 904 L C -0.960 176.083 176.870 0.288 0.000 0.963 904 L CA -0.628 54.452 54.840 0.400 0.000 0.829 904 L CB 2.017 44.240 42.059 0.274 0.000 1.348 904 L HN 0.608 nan 8.230 nan 0.000 0.408 905 R N 2.417 123.074 120.500 0.262 0.000 2.561 905 R HA 0.823 5.177 4.340 0.024 0.000 0.297 905 R C -1.988 174.372 176.300 0.100 0.000 0.969 905 R CA -0.830 55.330 56.100 0.099 0.000 0.879 905 R CB 1.903 32.208 30.300 0.008 0.000 1.178 905 R HN 0.847 nan 8.270 nan 0.000 0.445 906 L N 3.403 124.669 121.223 0.072 0.000 2.349 906 L HA 0.454 4.808 4.340 0.024 0.000 0.278 906 L C -1.247 175.713 176.870 0.150 0.000 0.996 906 L CA -0.060 54.809 54.840 0.048 0.000 0.825 906 L CB 1.828 43.809 42.059 -0.130 0.000 1.243 906 L HN 0.657 nan 8.230 nan 0.000 0.412 907 E N 7.279 127.557 120.200 0.129 0.000 2.155 907 E HA 0.451 4.815 4.350 0.024 0.000 0.264 907 E C -2.525 174.138 176.600 0.106 0.000 0.886 907 E CA -1.821 54.646 56.400 0.112 0.000 0.752 907 E CB 1.618 31.346 29.700 0.047 0.000 1.133 907 E HN 0.441 nan 8.360 nan 0.000 0.414 908 P HA 0.174 nan 4.420 nan 0.000 0.285 908 P C -0.943 176.231 177.300 -0.210 0.000 1.269 908 P CA -0.719 62.262 63.100 -0.198 0.000 0.844 908 P CB 1.032 32.683 31.700 -0.082 0.000 1.094 909 N N 2.213 120.719 118.700 -0.324 0.000 2.607 909 N HA 0.080 4.835 4.740 0.024 0.000 0.271 909 N C 0.502 175.878 175.510 -0.223 0.000 1.142 909 N CA -0.362 52.563 53.050 -0.207 0.000 0.810 909 N CB 0.759 39.144 38.487 -0.169 0.000 1.306 909 N HN 0.109 nan 8.380 nan 0.000 0.536 910 L N 3.816 124.942 121.223 -0.162 0.000 2.046 910 L HA -0.085 4.269 4.340 0.024 0.000 0.208 910 L C 2.396 179.206 176.870 -0.100 0.000 1.077 910 L CA 2.055 56.818 54.840 -0.129 0.000 0.747 910 L CB -0.472 41.540 42.059 -0.079 0.000 0.896 910 L HN 0.728 nan 8.230 nan 0.000 0.432 911 Q N -0.858 118.893 119.800 -0.082 0.000 2.030 911 Q HA -0.230 4.124 4.340 0.024 0.000 0.204 911 Q C 2.036 177.995 176.000 -0.068 0.000 0.986 911 Q CA 2.186 57.951 55.803 -0.062 0.000 0.843 911 Q CB -0.276 28.431 28.738 -0.052 0.000 0.904 911 Q HN 0.594 nan 8.270 nan 0.000 0.420 912 A N -0.473 122.295 122.820 -0.087 0.000 2.066 912 A HA -0.082 4.252 4.320 0.024 0.000 0.218 912 A C 0.521 178.042 177.584 -0.104 0.000 1.157 912 A CA 0.826 52.811 52.037 -0.087 0.000 0.670 912 A CB 0.120 19.064 19.000 -0.094 0.000 0.804 912 A HN 0.567 nan 8.150 nan 0.000 0.453 913 Q N -1.720 117.995 119.800 -0.142 0.000 2.478 913 Q HA -0.165 4.189 4.340 0.024 0.000 0.286 913 Q C -0.467 175.413 176.000 -0.200 0.000 1.299 913 Q CA 1.338 57.048 55.803 -0.154 0.000 0.826 913 Q CB -2.029 26.665 28.738 -0.074 0.000 1.199 913 Q HN 0.815 nan 8.270 nan 0.000 0.451 914 M N -0.868 118.546 119.600 -0.310 0.000 2.667 914 M HA 0.633 5.127 4.480 0.024 0.000 0.286 914 M C -0.713 175.237 176.300 -0.583 0.000 1.270 914 M CA -0.739 54.341 55.300 -0.366 0.000 0.826 914 M CB 2.127 34.583 32.600 -0.239 0.000 1.743 914 M HN 0.048 nan 8.290 nan 0.000 0.460 915 Y N -0.431 119.479 120.300 -0.651 0.000 2.545 915 Y HA 0.600 5.164 4.550 0.022 0.000 0.348 915 Y C -0.603 174.968 175.900 -0.548 0.000 1.002 915 Y CA -0.854 56.882 58.100 -0.606 0.000 1.039 915 Y CB 2.205 40.189 38.460 -0.792 0.000 1.271 915 Y HN 0.543 nan 8.280 nan 0.000 0.467 916 R N 2.824 123.282 120.500 -0.068 0.000 2.360 916 R HA 0.616 4.970 4.340 0.024 0.000 0.318 916 R C -2.154 174.202 176.300 0.095 0.000 0.950 916 R CA -0.753 55.355 56.100 0.012 0.000 0.837 916 R CB 0.805 31.122 30.300 0.028 0.000 1.165 916 R HN 0.647 nan 8.270 nan 0.000 0.458 917 L N 3.447 124.779 121.223 0.182 0.000 2.307 917 L HA 0.567 4.921 4.340 0.024 0.000 0.284 917 L C -1.228 175.751 176.870 0.182 0.000 1.023 917 L CA 0.213 55.158 54.840 0.176 0.000 0.810 917 L CB 2.299 44.490 42.059 0.221 0.000 1.231 917 L HN 0.625 nan 8.230 nan 0.000 0.423 918 T N 6.227 120.906 114.554 0.208 0.000 2.841 918 T HA 0.545 4.909 4.350 0.024 0.000 0.285 918 T C -0.982 173.889 174.700 0.284 0.000 0.991 918 T CA -0.443 61.812 62.100 0.259 0.000 0.966 918 T CB 1.177 70.279 68.868 0.390 0.000 0.962 918 T HN 0.322 nan 8.240 nan 0.000 0.438 919 L N 3.765 125.101 121.223 0.187 0.000 2.313 919 L HA 0.561 4.916 4.340 0.024 0.000 0.283 919 L C 0.149 177.049 176.870 0.050 0.000 1.013 919 L CA -0.388 54.551 54.840 0.165 0.000 0.816 919 L CB 1.544 43.684 42.059 0.136 0.000 1.236 919 L HN 0.553 nan 8.230 nan 0.000 0.419 920 R N 2.070 122.574 120.500 0.008 0.000 2.435 920 R HA 0.543 4.897 4.340 0.024 0.000 0.308 920 R C -0.299 175.961 176.300 -0.066 0.000 0.975 920 R CA -0.371 55.623 56.100 -0.177 0.000 0.867 920 R CB 2.255 32.208 30.300 -0.578 0.000 1.171 920 R HN 0.759 nan 8.270 nan 0.000 0.470 921 T N -2.179 112.344 114.554 -0.052 0.000 2.838 921 T HA 0.186 4.550 4.350 0.024 0.000 0.292 921 T C 0.877 175.551 174.700 -0.044 0.000 1.113 921 T CA -0.695 61.393 62.100 -0.020 0.000 1.008 921 T CB 1.664 70.538 68.868 0.010 0.000 1.259 921 T HN 0.348 nan 8.240 nan 0.000 0.520 922 S N -0.449 115.232 115.700 -0.031 0.000 2.701 922 S HA 0.234 4.719 4.470 0.024 0.000 0.220 922 S C 0.355 174.935 174.600 -0.033 0.000 0.954 922 S CA -0.271 57.908 58.200 -0.035 0.000 0.936 922 S CB -0.732 62.453 63.200 -0.025 0.000 0.777 922 S HN 0.805 nan 8.310 nan 0.000 0.518 923 K N 1.297 121.676 120.400 -0.034 0.000 2.651 923 K HA 0.135 4.469 4.320 0.024 0.000 0.259 923 K C -0.276 176.304 176.600 -0.033 0.000 1.017 923 K CA -0.252 56.015 56.287 -0.033 0.000 0.897 923 K CB 1.156 33.636 32.500 -0.035 0.000 1.262 923 K HN 0.023 nan 8.250 nan 0.000 0.460 924 D N 2.268 122.651 120.400 -0.029 0.000 2.157 924 D HA -0.292 4.363 4.640 0.024 0.000 0.191 924 D C 1.210 177.496 176.300 -0.022 0.000 1.004 924 D CA 2.693 56.678 54.000 -0.025 0.000 0.854 924 D CB -0.764 40.023 40.800 -0.021 0.000 0.936 924 D HN 0.679 nan 8.370 nan 0.000 0.446 925 T N -1.812 112.726 114.554 -0.026 0.000 2.915 925 T HA -0.041 4.323 4.350 0.024 0.000 0.269 925 T C 2.198 176.870 174.700 -0.046 0.000 1.071 925 T CA 1.108 63.190 62.100 -0.030 0.000 1.132 925 T CB -0.654 68.198 68.868 -0.028 0.000 0.878 925 T HN 0.131 nan 8.240 nan 0.000 0.479 926 V N 1.644 121.526 119.914 -0.053 0.000 2.407 926 V HA -0.113 4.022 4.120 0.024 0.000 0.245 926 V C 3.007 179.080 176.094 -0.035 0.000 1.041 926 V CA 1.815 64.070 62.300 -0.075 0.000 1.040 926 V CB -0.792 30.979 31.823 -0.087 0.000 0.671 926 V HN 0.503 nan 8.190 nan 0.000 0.455 927 S N -0.123 115.570 115.700 -0.012 0.000 2.359 927 S HA -0.297 4.188 4.470 0.024 0.000 0.224 927 S C 1.961 176.577 174.600 0.026 0.000 1.035 927 S CA 1.770 59.981 58.200 0.019 0.000 1.018 927 S CB -0.362 62.842 63.200 0.005 0.000 0.876 927 S HN 0.674 nan 8.310 nan 0.000 0.448 928 Q N 0.430 120.234 119.800 0.007 0.000 2.050 928 Q HA -0.103 4.251 4.340 0.024 0.000 0.202 928 Q C 2.464 178.470 176.000 0.011 0.000 0.980 928 Q CA 1.262 57.071 55.803 0.010 0.000 0.840 928 Q CB -0.236 28.502 28.738 0.000 0.000 0.898 928 Q HN 0.231 nan 8.270 nan 0.000 0.424 929 R N 1.270 121.765 120.500 -0.009 0.000 2.075 929 R HA -0.068 4.287 4.340 0.024 0.000 0.232 929 R C 1.999 178.323 176.300 0.041 0.000 1.126 929 R CA 1.297 57.389 56.100 -0.014 0.000 0.963 929 R CB -0.562 29.687 30.300 -0.085 0.000 0.858 929 R HN 0.246 nan 8.270 nan 0.000 0.435 930 L N -0.762 120.502 121.223 0.068 0.000 2.093 930 L HA -0.194 4.160 4.340 0.024 0.000 0.208 930 L C 2.690 179.687 176.870 0.212 0.000 1.085 930 L CA 1.332 56.313 54.840 0.235 0.000 0.755 930 L CB -0.617 41.591 42.059 0.249 0.000 0.904 930 L HN 0.371 nan 8.230 nan 0.000 0.435 931 C N 0.386 119.751 119.300 0.109 0.000 2.453 931 C HA -0.185 4.290 4.460 0.024 0.000 0.277 931 C C 2.874 177.859 174.990 -0.009 0.000 1.262 931 C CA 1.422 60.471 59.018 0.052 0.000 1.718 931 C CB -0.563 27.212 27.740 0.058 0.000 2.031 931 C HN 0.646 nan 8.230 nan 0.000 0.480 932 E N 0.045 120.249 120.200 0.007 0.000 2.038 932 E HA -0.222 4.142 4.350 0.024 0.000 0.195 932 E C 2.159 178.747 176.600 -0.021 0.000 1.000 932 E CA 1.641 58.028 56.400 -0.021 0.000 0.803 932 E CB -0.378 29.324 29.700 0.003 0.000 0.750 932 E HN 0.721 nan 8.360 nan 0.000 0.448 933 L N 0.272 121.532 121.223 0.061 0.000 2.017 933 L HA -0.200 4.154 4.340 0.024 0.000 0.208 933 L C 2.762 179.616 176.870 -0.026 0.000 1.073 933 L CA 0.749 55.661 54.840 0.120 0.000 0.745 933 L CB -0.413 41.831 42.059 0.309 0.000 0.894 933 L HN 0.277 nan 8.230 nan 0.000 0.432 934 L N -0.744 120.359 121.223 -0.200 0.000 2.083 934 L HA -0.173 4.182 4.340 0.024 0.000 0.209 934 L C 2.618 179.359 176.870 -0.215 0.000 1.083 934 L CA 1.610 56.164 54.840 -0.477 0.000 0.752 934 L CB -0.469 41.196 42.059 -0.656 0.000 0.899 934 L HN 0.100 nan 8.230 nan 0.000 0.433 935 S N -0.498 115.019 115.700 -0.305 0.000 2.383 935 S HA -0.161 4.324 4.470 0.024 0.000 0.229 935 S C 1.701 175.938 174.600 -0.605 0.000 1.030 935 S CA 1.170 58.932 58.200 -0.731 0.000 1.002 935 S CB -0.303 62.389 63.200 -0.847 0.000 0.829 935 S HN 0.483 nan 8.310 nan 0.000 0.467 936 E N 0.953 120.978 120.200 -0.292 0.000 2.338 936 E HA -0.028 4.336 4.350 0.024 0.000 0.197 936 E C 1.772 178.308 176.600 -0.106 0.000 1.007 936 E CA 0.497 56.801 56.400 -0.160 0.000 0.849 936 E CB -0.144 29.522 29.700 -0.057 0.000 0.774 936 E HN 0.496 nan 8.360 nan 0.000 0.506 937 Q N -0.715 118.986 119.800 -0.164 0.000 2.432 937 Q HA 0.073 4.428 4.340 0.024 0.000 0.205 937 Q C 0.408 176.143 176.000 -0.441 0.000 0.945 937 Q CA 0.393 56.000 55.803 -0.327 0.000 0.924 937 Q CB 0.097 28.490 28.738 -0.575 0.000 1.016 937 Q HN 0.187 nan 8.270 nan 0.000 0.503 938 F N 0.000 119.957 119.950 0.011 0.000 2.286 938 F HA 0.000 4.543 4.527 0.026 0.000 0.279 938 F CA 0.000 58.068 58.000 0.114 0.000 1.383 938 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574