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 1gkl_1_A DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL MHGGGENENT IFSNDVKLQN ILDHAIMNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRMHRGFGG DATA SEQUENCE FAMGGLTTWY VMVNCLDYVA YFMPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NMNPQIEAMK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.591 174.600 -0.016 0.000 1.055 803 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 803 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 804 F N 5.455 125.329 119.950 -0.126 0.000 2.604 804 F HA 0.412 4.939 4.527 0.000 0.000 0.393 804 F C -0.008 175.681 175.800 -0.185 0.000 1.043 804 F CA 0.509 58.375 58.000 -0.224 0.000 1.227 804 F CB 0.444 39.189 39.000 -0.425 0.000 1.016 804 F HN 0.102 nan 8.300 nan 0.000 0.556 805 K N 6.723 126.393 120.400 -1.217 0.000 2.443 805 K HA 0.203 4.523 4.320 0.000 0.000 0.252 805 K C -1.251 174.533 176.600 -1.361 0.000 0.933 805 K CA -0.807 54.894 56.287 -0.976 0.000 0.792 805 K CB 1.425 33.668 32.500 -0.429 0.000 1.185 805 K HN 0.454 nan 8.250 nan 0.000 0.425 806 Y N 1.444 121.185 120.300 -0.931 0.000 2.610 806 Y HA 0.001 4.551 4.550 0.000 0.000 0.332 806 Y C 0.998 176.739 175.900 -0.265 0.000 1.201 806 Y CA 0.664 58.418 58.100 -0.577 0.000 1.465 806 Y CB 0.473 38.830 38.460 -0.172 0.000 1.283 806 Y HN 0.403 nan 8.280 nan 0.000 0.563 807 E N 0.111 120.381 120.200 0.116 0.000 2.212 807 E HA 0.247 4.598 4.350 0.000 0.000 0.270 807 E C 0.286 176.904 176.600 0.031 0.000 0.956 807 E CA -0.188 56.249 56.400 0.063 0.000 0.825 807 E CB 1.419 31.154 29.700 0.058 0.000 1.167 807 E HN 0.656 nan 8.360 nan 0.000 0.400 808 S N 0.402 116.086 115.700 -0.028 0.000 2.470 808 S HA 0.120 4.590 4.470 0.000 0.000 0.225 808 S C 0.930 175.431 174.600 -0.165 0.000 1.006 808 S CA 0.198 58.351 58.200 -0.077 0.000 0.934 808 S CB 0.338 63.531 63.200 -0.012 0.000 0.778 808 S HN 0.451 nan 8.310 nan 0.000 0.517 809 A N 1.257 123.997 122.820 -0.133 0.000 3.370 809 A HA 0.624 4.944 4.320 0.000 0.000 0.295 809 A C -0.208 177.343 177.584 -0.056 0.000 1.030 809 A CA -0.481 51.514 52.037 -0.070 0.000 0.883 809 A CB 0.334 19.407 19.000 0.122 0.000 1.191 809 A HN 0.385 nan 8.150 nan 0.000 0.507 810 V N 1.522 121.270 119.914 -0.277 0.000 2.788 810 V HA 0.120 4.240 4.120 0.000 0.000 0.307 810 V C -0.148 176.001 176.094 0.091 0.000 1.069 810 V CA 0.655 62.907 62.300 -0.081 0.000 1.173 810 V CB 0.868 32.597 31.823 -0.156 0.000 0.925 810 V HN 0.744 nan 8.190 nan 0.000 0.492 811 Q N 4.408 124.268 119.800 0.099 0.000 2.215 811 Q HA 0.276 4.616 4.340 0.000 0.000 0.256 811 Q C -0.717 175.376 176.000 0.155 0.000 0.972 811 Q CA -0.648 55.234 55.803 0.131 0.000 0.889 811 Q CB 1.645 30.437 28.738 0.090 0.000 1.281 811 Q HN 0.812 nan 8.270 nan 0.000 0.456 812 Y N 1.726 122.063 120.300 0.062 0.000 2.620 812 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 812 Y C -0.245 175.704 175.900 0.082 0.000 1.186 812 Y CA 0.654 58.803 58.100 0.083 0.000 1.467 812 Y CB 0.431 38.928 38.460 0.061 0.000 1.262 812 Y HN 0.498 nan 8.280 nan 0.000 0.550 813 R N 8.490 128.623 120.500 -0.611 0.000 2.512 813 R HA 0.397 4.738 4.340 0.000 0.000 0.291 813 R C -3.201 172.755 176.300 -0.574 0.000 1.097 813 R CA -2.015 53.762 56.100 -0.538 0.000 0.940 813 R CB 1.629 31.822 30.300 -0.179 0.000 1.198 813 R HN 0.428 nan 8.270 nan 0.000 0.429 814 P HA 0.099 nan 4.420 nan 0.000 0.272 814 P C -0.567 176.544 177.300 -0.315 0.000 1.223 814 P CA -0.211 62.519 63.100 -0.617 0.000 0.784 814 P CB 0.843 32.054 31.700 -0.815 0.000 0.923 815 A N 4.060 126.746 122.820 -0.222 0.000 2.483 815 A HA 0.337 4.657 4.320 0.000 0.000 0.238 815 A C -1.996 175.265 177.584 -0.538 0.000 1.070 815 A CA -0.911 50.668 52.037 -0.763 0.000 0.770 815 A CB -1.607 16.825 19.000 -0.945 0.000 1.008 815 A HN 0.422 nan 8.150 nan 0.000 0.497 816 P HA 0.022 nan 4.420 nan 0.000 0.267 816 P C 0.023 177.191 177.300 -0.219 0.000 1.201 816 P CA -0.086 62.776 63.100 -0.397 0.000 0.775 816 P CB 0.441 31.896 31.700 -0.409 0.000 0.854 817 D N 0.684 121.013 120.400 -0.119 0.000 2.190 817 D HA -0.162 4.478 4.640 0.000 0.000 0.200 817 D C 1.755 178.036 176.300 -0.031 0.000 0.992 817 D CA 1.877 55.846 54.000 -0.052 0.000 0.854 817 D CB -0.692 40.086 40.800 -0.036 0.000 0.936 817 D HN 0.446 nan 8.370 nan 0.000 0.462 818 S N -0.089 115.587 115.700 -0.039 0.000 2.442 818 S HA -0.201 4.269 4.470 0.000 0.000 0.236 818 S C 1.877 176.398 174.600 -0.132 0.000 1.007 818 S CA 0.476 58.640 58.200 -0.061 0.000 0.965 818 S CB -0.625 62.533 63.200 -0.070 0.000 0.773 818 S HN 0.182 nan 8.310 nan 0.000 0.504 819 Y N 1.646 121.737 120.300 -0.349 0.000 2.571 819 Y HA 0.304 4.855 4.550 0.000 0.000 0.294 819 Y C 1.795 177.651 175.900 -0.074 0.000 1.141 819 Y CA -0.381 57.514 58.100 -0.342 0.000 1.308 819 Y CB -0.510 37.772 38.460 -0.297 0.000 1.002 819 Y HN 0.299 nan 8.280 nan 0.000 0.551 820 L N -0.565 120.694 121.223 0.060 0.000 2.558 820 L HA 0.015 4.355 4.340 0.000 0.000 0.225 820 L C 0.197 177.089 176.870 0.036 0.000 1.128 820 L CA 0.133 54.990 54.840 0.028 0.000 0.868 820 L CB -0.245 41.812 42.059 -0.002 0.000 1.006 820 L HN 0.037 nan 8.230 nan 0.000 0.454 821 N N -0.110 118.627 118.700 0.063 0.000 2.472 821 N HA 0.334 5.074 4.740 0.000 0.000 0.289 821 N C -2.463 173.128 175.510 0.135 0.000 1.156 821 N CA -1.827 51.264 53.050 0.068 0.000 0.940 821 N CB 0.689 39.202 38.487 0.043 0.000 1.200 821 N HN -0.275 nan 8.380 nan 0.000 0.511 822 P HA -0.015 nan 4.420 nan 0.000 0.266 822 P C -0.201 177.072 177.300 -0.045 0.000 1.195 822 P CA -0.096 62.992 63.100 -0.020 0.000 0.768 822 P CB 0.428 32.105 31.700 -0.038 0.000 0.838 823 C N 6.221 125.337 119.300 -0.307 0.000 2.341 823 C HA 0.444 4.904 4.460 0.000 0.000 0.338 823 C C -1.016 173.791 174.990 -0.304 0.000 1.257 823 C CA -2.048 56.666 59.018 -0.507 0.000 1.883 823 C CB 0.275 27.356 27.740 -1.099 0.000 2.334 823 C HN 0.551 nan 8.230 nan 0.000 0.524 824 P HA -0.074 nan 4.420 nan 0.000 0.220 824 P C 0.113 177.204 177.300 -0.349 0.000 1.148 824 P CA 1.283 64.254 63.100 -0.215 0.000 0.803 824 P CB -0.031 31.571 31.700 -0.163 0.000 0.782 825 Q N 0.136 119.613 119.800 -0.538 0.000 3.150 825 Q HA 0.443 4.783 4.340 0.000 0.000 0.297 825 Q C -0.288 175.370 176.000 -0.571 0.000 1.382 825 Q CA -0.557 54.611 55.803 -1.058 0.000 1.059 825 Q CB 0.137 28.204 28.738 -1.118 0.000 1.559 825 Q HN 0.098 nan 8.270 nan 0.000 0.548 826 A N 0.794 123.464 122.820 -0.250 0.000 2.320 826 A HA 0.587 4.907 4.320 0.000 0.000 0.287 826 A C 0.645 178.218 177.584 -0.018 0.000 1.181 826 A CA -0.288 51.681 52.037 -0.113 0.000 0.831 826 A CB 0.595 19.529 19.000 -0.111 0.000 1.102 826 A HN 0.554 nan 8.150 nan 0.000 0.513 827 G N 1.192 109.910 108.800 -0.136 0.000 2.544 827 G HA2 0.401 4.361 3.960 0.000 0.000 0.242 827 G HA3 0.401 4.361 3.960 0.000 0.000 0.242 827 G C 0.313 174.956 174.900 -0.427 0.000 1.247 827 G CA -0.517 44.318 45.100 -0.441 0.000 0.840 827 G HN 0.970 nan 8.290 nan 0.000 0.578 828 R N 1.122 121.360 120.500 -0.438 0.000 2.390 828 R HA 0.375 4.715 4.340 0.000 0.000 0.291 828 R C -0.377 175.685 176.300 -0.397 0.000 1.070 828 R CA -0.437 55.466 56.100 -0.328 0.000 1.014 828 R CB 0.378 30.528 30.300 -0.250 0.000 1.007 828 R HN 0.389 nan 8.270 nan 0.000 0.466 829 I N 5.195 125.596 120.570 -0.282 0.000 2.362 829 I HA 0.237 4.407 4.170 0.000 0.000 0.289 829 I C -0.716 175.323 176.117 -0.131 0.000 0.994 829 I CA -0.999 60.151 61.300 -0.250 0.000 1.158 829 I CB 1.957 39.788 38.000 -0.281 0.000 1.315 829 I HN 0.330 nan 8.210 nan 0.000 0.451 830 V N 5.930 125.786 119.914 -0.097 0.000 2.384 830 V HA 0.289 4.409 4.120 0.000 0.000 0.287 830 V C 0.080 176.218 176.094 0.073 0.000 1.020 830 V CA -0.876 61.421 62.300 -0.005 0.000 0.850 830 V CB 1.575 33.411 31.823 0.022 0.000 0.987 830 V HN 0.582 nan 8.190 nan 0.000 0.436 831 K N 5.061 125.513 120.400 0.087 0.000 2.312 831 K HA 0.327 4.647 4.320 0.000 0.000 0.287 831 K C -0.163 176.534 176.600 0.163 0.000 1.062 831 K CA 0.287 56.645 56.287 0.118 0.000 0.934 831 K CB 0.507 33.056 32.500 0.082 0.000 1.027 831 K HN 0.660 nan 8.250 nan 0.000 0.478 832 E N 2.796 123.131 120.200 0.226 0.000 2.244 832 E HA 0.408 4.758 4.350 0.000 0.000 0.266 832 E C -0.710 176.023 176.600 0.221 0.000 0.914 832 E CA -0.825 55.760 56.400 0.308 0.000 0.794 832 E CB 2.032 32.061 29.700 0.549 0.000 1.210 832 E HN 0.636 nan 8.360 nan 0.000 0.414 833 T N 1.844 116.490 114.554 0.153 0.000 2.881 833 T HA 0.552 4.902 4.350 0.000 0.000 0.290 833 T C -1.107 173.512 174.700 -0.135 0.000 1.000 833 T CA -0.720 61.377 62.100 -0.005 0.000 0.978 833 T CB 0.511 69.370 68.868 -0.015 0.000 0.997 833 T HN 0.437 nan 8.240 nan 0.000 0.443 834 Y N -0.641 119.440 120.300 -0.365 0.000 2.644 834 Y HA 0.831 5.381 4.550 0.000 0.000 0.338 834 Y C -0.467 175.300 175.900 -0.222 0.000 1.119 834 Y CA -1.386 56.410 58.100 -0.505 0.000 1.060 834 Y CB 0.927 38.730 38.460 -1.094 0.000 1.294 834 Y HN 0.592 nan 8.280 nan 0.000 0.472 835 T N -0.589 113.906 114.554 -0.098 0.000 2.824 835 T HA 0.874 5.224 4.350 0.000 0.000 0.282 835 T C -0.236 174.507 174.700 0.072 0.000 0.993 835 T CA 0.044 62.087 62.100 -0.094 0.000 0.967 835 T CB 1.200 70.039 68.868 -0.047 0.000 0.960 835 T HN 1.452 nan 8.240 nan 0.000 0.441 836 G N 1.597 110.430 108.800 0.056 0.000 3.058 836 G HA2 0.514 4.474 3.960 0.000 0.000 0.282 836 G HA3 0.514 4.474 3.960 0.000 0.000 0.282 836 G C 0.800 175.736 174.900 0.059 0.000 1.248 836 G CA -0.532 44.642 45.100 0.123 0.000 0.822 836 G HN 1.065 nan 8.290 nan 0.000 0.579 837 I N -2.011 118.593 120.570 0.057 0.000 2.756 837 I HA 0.067 4.237 4.170 0.000 0.000 0.262 837 I C 0.639 176.770 176.117 0.023 0.000 1.225 837 I CA 0.973 62.289 61.300 0.027 0.000 1.472 837 I CB -0.044 37.960 38.000 0.007 0.000 1.094 837 I HN 0.065 nan 8.210 nan 0.000 0.454 838 N N 1.686 120.409 118.700 0.038 0.000 2.275 838 N HA 0.295 5.035 4.740 0.000 0.000 0.236 838 N C 0.697 176.210 175.510 0.006 0.000 1.154 838 N CA 0.857 53.928 53.050 0.037 0.000 0.866 838 N CB 1.090 39.624 38.487 0.078 0.000 1.093 838 N HN 0.644 nan 8.380 nan 0.000 0.515 839 G N 0.153 108.943 108.800 -0.016 0.000 2.627 839 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 839 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 839 G C -0.620 174.203 174.900 -0.128 0.000 1.331 839 G CA -0.750 44.320 45.100 -0.050 0.000 0.891 839 G HN 0.121 nan 8.290 nan 0.000 0.539 840 T N 2.000 116.469 114.554 -0.141 0.000 2.794 840 T HA 0.569 4.919 4.350 0.000 0.000 0.296 840 T C 0.394 174.929 174.700 -0.275 0.000 0.949 840 T CA 0.414 62.378 62.100 -0.227 0.000 1.101 840 T CB 0.767 69.551 68.868 -0.140 0.000 0.905 840 T HN 0.645 nan 8.240 nan 0.000 0.516 841 K N 1.527 121.618 120.400 -0.515 0.000 2.495 841 K HA 0.691 5.011 4.320 0.000 0.000 0.268 841 K C -0.797 175.533 176.600 -0.450 0.000 1.008 841 K CA -0.883 55.146 56.287 -0.430 0.000 0.882 841 K CB 2.286 34.558 32.500 -0.380 0.000 1.443 841 K HN 0.440 nan 8.250 nan 0.000 0.447 842 S N 0.435 116.067 115.700 -0.114 0.000 2.638 842 S HA 0.760 5.230 4.470 0.000 0.000 0.302 842 S C -1.379 173.359 174.600 0.230 0.000 1.096 842 S CA -0.861 57.376 58.200 0.062 0.000 0.953 842 S CB 1.194 64.418 63.200 0.040 0.000 1.107 842 S HN 0.482 nan 8.310 nan 0.000 0.503 843 L N -0.542 120.845 121.223 0.272 0.000 2.600 843 L HA 0.745 5.085 4.340 0.000 0.000 0.257 843 L C -1.260 175.741 176.870 0.218 0.000 1.048 843 L CA -0.798 54.196 54.840 0.257 0.000 0.869 843 L CB 1.048 43.312 42.059 0.342 0.000 1.482 843 L HN 0.391 nan 8.230 nan 0.000 0.408 844 N N -0.166 118.652 118.700 0.196 0.000 2.314 844 N HA 0.719 5.459 4.740 0.000 0.000 0.304 844 N C -1.468 174.172 175.510 0.217 0.000 1.073 844 N CA -0.397 52.785 53.050 0.220 0.000 0.822 844 N CB 2.863 41.539 38.487 0.316 0.000 1.280 844 N HN 0.519 nan 8.380 nan 0.000 0.489 845 V N 2.688 122.671 119.914 0.116 0.000 2.378 845 V HA 0.200 4.320 4.120 0.000 0.000 0.288 845 V C -0.746 175.270 176.094 -0.130 0.000 1.016 845 V CA -0.838 61.438 62.300 -0.039 0.000 0.840 845 V CB 0.868 32.532 31.823 -0.265 0.000 0.994 845 V HN 0.570 nan 8.190 nan 0.000 0.431 846 Y N 6.338 126.513 120.300 -0.208 0.000 2.365 846 Y HA 0.635 5.185 4.550 0.000 0.000 0.340 846 Y C -0.489 175.170 175.900 -0.401 0.000 1.016 846 Y CA -0.427 57.463 58.100 -0.350 0.000 1.196 846 Y CB 0.794 39.065 38.460 -0.314 0.000 1.167 846 Y HN 0.534 nan 8.280 nan 0.000 0.509 847 L N 9.522 130.209 121.223 -0.892 0.000 2.317 847 L HA 0.510 4.851 4.340 0.000 0.000 0.281 847 L C -2.134 174.153 176.870 -0.972 0.000 1.024 847 L CA -2.318 51.973 54.840 -0.916 0.000 0.810 847 L CB 1.662 43.155 42.059 -0.944 0.000 1.240 847 L HN 0.551 nan 8.230 nan 0.000 0.427 848 P HA -0.061 nan 4.420 nan 0.000 0.272 848 P C -0.941 176.226 177.300 -0.222 0.000 1.230 848 P CA -0.277 62.611 63.100 -0.354 0.000 0.788 848 P CB 0.511 32.154 31.700 -0.095 0.000 0.949 849 Y N 1.359 121.533 120.300 -0.210 0.000 2.717 849 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 849 Y C 1.677 177.541 175.900 -0.060 0.000 1.217 849 Y CA 2.017 60.035 58.100 -0.137 0.000 1.506 849 Y CB -0.449 37.948 38.460 -0.105 0.000 1.268 849 Y HN 0.846 nan 8.280 nan 0.000 0.561 850 G N 3.880 112.332 108.800 -0.579 0.000 2.159 850 G HA2 -0.375 3.585 3.960 0.000 0.000 0.256 850 G HA3 -0.375 3.585 3.960 0.000 0.000 0.256 850 G C -0.132 174.689 174.900 -0.130 0.000 0.977 850 G CA -0.035 44.854 45.100 -0.352 0.000 0.652 850 G HN 0.975 nan 8.290 nan 0.000 0.531 851 Y N 1.985 122.131 120.300 -0.256 0.000 2.881 851 Y HA 0.350 4.900 4.550 0.000 0.000 0.335 851 Y C 0.106 175.947 175.900 -0.098 0.000 1.263 851 Y CA 0.390 58.332 58.100 -0.262 0.000 1.572 851 Y CB 0.614 38.840 38.460 -0.390 0.000 1.237 851 Y HN 0.184 nan 8.280 nan 0.000 0.568 852 D N 8.784 128.858 120.400 -0.543 0.000 2.505 852 D HA 0.296 4.936 4.640 0.000 0.000 0.250 852 D C -2.299 173.653 176.300 -0.580 0.000 1.164 852 D CA -2.451 51.284 54.000 -0.442 0.000 0.870 852 D CB 1.976 42.685 40.800 -0.153 0.000 1.160 852 D HN 0.289 nan 8.370 nan 0.000 0.549 853 P HA -0.033 nan 4.420 nan 0.000 0.228 853 P C 0.742 177.938 177.300 -0.173 0.000 1.151 853 P CA 0.572 63.457 63.100 -0.357 0.000 0.770 853 P CB 0.173 31.770 31.700 -0.172 0.000 0.786 854 N N -0.506 118.090 118.700 -0.174 0.000 2.270 854 N HA 0.028 4.768 4.740 0.000 0.000 0.198 854 N C 0.174 175.587 175.510 -0.161 0.000 1.117 854 N CA 0.046 53.013 53.050 -0.139 0.000 0.845 854 N CB 0.272 38.690 38.487 -0.116 0.000 0.980 854 N HN 0.158 nan 8.380 nan 0.000 0.486 855 K N 0.481 120.769 120.400 -0.186 0.000 2.245 855 K HA 0.388 4.708 4.320 0.000 0.000 0.234 855 K C -0.580 175.790 176.600 -0.384 0.000 1.021 855 K CA -0.503 55.607 56.287 -0.295 0.000 0.898 855 K CB 1.536 33.824 32.500 -0.353 0.000 1.163 855 K HN -0.103 nan 8.250 nan 0.000 0.459 856 K N 1.484 121.520 120.400 -0.607 0.000 2.292 856 K HA 0.330 4.650 4.320 0.000 0.000 0.257 856 K C -1.377 174.756 176.600 -0.777 0.000 0.940 856 K CA -0.573 55.265 56.287 -0.748 0.000 0.811 856 K CB 1.125 32.831 32.500 -1.323 0.000 1.120 856 K HN 0.372 nan 8.250 nan 0.000 0.428 857 Y N 0.867 121.068 120.300 -0.165 0.000 2.429 857 Y HA 0.227 4.777 4.550 0.000 0.000 0.342 857 Y C 0.429 176.413 175.900 0.139 0.000 1.004 857 Y CA -0.866 57.270 58.100 0.060 0.000 1.075 857 Y CB 1.319 39.834 38.460 0.092 0.000 1.214 857 Y HN 0.568 nan 8.280 nan 0.000 0.455 858 N N 2.281 121.127 118.700 0.244 0.000 2.329 858 N HA 0.184 4.924 4.740 0.000 0.000 0.237 858 N C -1.175 174.277 175.510 -0.097 0.000 1.258 858 N CA 0.187 53.151 53.050 -0.142 0.000 0.866 858 N CB 0.710 38.850 38.487 -0.578 0.000 1.102 858 N HN 0.524 nan 8.380 nan 0.000 0.440 859 I N 1.425 121.883 120.570 -0.186 0.000 2.533 859 I HA 0.418 4.588 4.170 0.000 0.000 0.290 859 I C -1.709 174.504 176.117 0.161 0.000 1.056 859 I CA -0.785 60.503 61.300 -0.021 0.000 1.057 859 I CB 1.126 39.123 38.000 -0.004 0.000 1.240 859 I HN 0.402 nan 8.210 nan 0.000 0.423 860 F N 8.088 128.039 119.950 0.002 0.000 2.499 860 F HA 0.538 5.065 4.527 0.000 0.000 0.333 860 F C -1.670 174.106 175.800 -0.041 0.000 1.138 860 F CA -0.663 57.446 58.000 0.182 0.000 0.945 860 F CB 0.963 40.132 39.000 0.283 0.000 1.181 860 F HN 0.273 nan 8.300 nan 0.000 0.435 861 Y N 6.405 126.491 120.300 -0.356 0.000 2.313 861 Y HA 0.590 5.140 4.550 0.000 0.000 0.332 861 Y C -0.682 174.461 175.900 -1.263 0.000 1.071 861 Y CA -0.737 57.008 58.100 -0.592 0.000 1.169 861 Y CB 1.506 39.768 38.460 -0.331 0.000 1.192 861 Y HN 0.552 nan 8.280 nan 0.000 0.487 862 L N 5.246 125.994 121.223 -0.792 0.000 2.441 862 L HA 0.573 4.913 4.340 0.000 0.000 0.270 862 L C -1.280 175.347 176.870 -0.405 0.000 0.973 862 L CA -0.941 53.478 54.840 -0.702 0.000 0.842 862 L CB 1.461 43.215 42.059 -0.507 0.000 1.239 862 L HN 0.690 nan 8.230 nan 0.000 0.406 863 M N 4.314 123.729 119.600 -0.308 0.000 2.300 863 M HA 0.426 4.906 4.480 0.000 0.000 0.348 863 M C -0.240 176.070 176.300 0.016 0.000 1.151 863 M CA -0.088 55.094 55.300 -0.197 0.000 1.046 863 M CB 0.852 33.389 32.600 -0.106 0.000 1.647 863 M HN 0.764 nan 8.290 nan 0.000 0.451 864 H N 1.966 121.062 119.070 0.044 0.000 2.654 864 H HA 0.695 5.251 4.556 0.000 0.000 0.376 864 H C 0.367 175.849 175.328 0.256 0.000 1.503 864 H CA -0.337 55.838 56.048 0.212 0.000 1.464 864 H CB -0.157 29.594 29.762 -0.019 0.000 1.565 864 H HN 0.723 nan 8.280 nan 0.000 0.614 865 G N -1.584 107.563 108.800 0.578 0.000 2.568 865 G HA2 0.466 4.427 3.960 0.000 0.000 0.293 865 G HA3 0.466 4.427 3.960 0.000 0.000 0.293 865 G C 0.035 175.256 174.900 0.534 0.000 1.347 865 G CA -0.843 44.483 45.100 0.378 0.000 1.039 865 G HN 0.884 nan 8.290 nan 0.000 0.523 866 G N -1.932 107.105 108.800 0.394 0.000 2.380 866 G HA2 0.493 4.453 3.960 0.000 0.000 0.242 866 G HA3 0.493 4.453 3.960 0.000 0.000 0.242 866 G C 1.226 176.300 174.900 0.290 0.000 1.298 866 G CA 0.844 46.184 45.100 0.400 0.000 0.878 866 G HN 1.969 nan 8.290 nan 0.000 0.542 867 G N 1.238 110.186 108.800 0.247 0.000 2.184 867 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 867 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 867 G C 0.338 175.265 174.900 0.046 0.000 0.975 867 G CA 0.863 46.047 45.100 0.139 0.000 0.642 867 G HN 0.773 nan 8.290 nan 0.000 0.536 868 E N 0.106 120.292 120.200 -0.024 0.000 2.601 868 E HA 0.631 4.981 4.350 0.000 0.000 0.250 868 E C 0.322 176.434 176.600 -0.813 0.000 1.099 868 E CA -0.374 55.874 56.400 -0.253 0.000 0.968 868 E CB 0.798 30.475 29.700 -0.038 0.000 1.290 868 E HN 0.433 nan 8.360 nan 0.000 0.505 869 N N -0.970 117.205 118.700 -0.876 0.000 3.243 869 N HA -0.044 4.696 4.740 0.000 0.000 0.280 869 N C 0.283 175.501 175.510 -0.487 0.000 1.545 869 N CA -0.607 51.950 53.050 -0.821 0.000 0.854 869 N CB 0.113 38.391 38.487 -0.348 0.000 1.612 869 N HN 0.459 nan 8.380 nan 0.000 0.577 870 E N -0.327 119.752 120.200 -0.202 0.000 2.401 870 E HA -0.144 4.206 4.350 0.000 0.000 0.199 870 E C -0.313 176.228 176.600 -0.099 0.000 1.023 870 E CA 1.089 57.450 56.400 -0.065 0.000 0.859 870 E CB -0.484 29.229 29.700 0.022 0.000 0.780 870 E HN 0.551 nan 8.360 nan 0.000 0.523 871 N N 0.496 119.123 118.700 -0.122 0.000 2.325 871 N HA 0.023 4.764 4.740 0.000 0.000 0.182 871 N C 1.229 176.644 175.510 -0.158 0.000 1.088 871 N CA 0.671 53.665 53.050 -0.092 0.000 0.879 871 N CB 0.251 38.708 38.487 -0.052 0.000 0.983 871 N HN 0.142 nan 8.380 nan 0.000 0.471 872 T N 1.921 116.338 114.554 -0.228 0.000 2.708 872 T HA 0.015 4.365 4.350 0.000 0.000 0.266 872 T C 2.071 176.512 174.700 -0.432 0.000 1.037 872 T CA 0.757 62.695 62.100 -0.270 0.000 1.146 872 T CB -0.054 68.674 68.868 -0.234 0.000 0.865 872 T HN 0.169 nan 8.240 nan 0.000 0.435 873 I N 0.061 120.274 120.570 -0.594 0.000 2.361 873 I HA -0.096 4.074 4.170 0.000 0.000 0.251 873 I C 1.226 176.982 176.117 -0.600 0.000 1.133 873 I CA 1.151 61.932 61.300 -0.864 0.000 1.413 873 I CB -0.188 37.233 38.000 -0.964 0.000 1.073 873 I HN 0.176 nan 8.210 nan 0.000 0.424 874 F N 0.536 120.328 119.950 -0.262 0.000 2.693 874 F HA 0.153 4.680 4.527 0.000 0.000 0.303 874 F C 1.632 177.337 175.800 -0.158 0.000 1.097 874 F CA -0.796 57.092 58.000 -0.188 0.000 1.330 874 F CB -0.998 37.931 39.000 -0.118 0.000 1.067 874 F HN -0.058 nan 8.300 nan 0.000 0.565 875 S N -0.367 115.301 115.700 -0.053 0.000 2.655 875 S HA 0.116 4.586 4.470 0.000 0.000 0.265 875 S C 1.277 175.839 174.600 -0.065 0.000 1.240 875 S CA -0.560 57.607 58.200 -0.055 0.000 0.986 875 S CB 0.669 63.817 63.200 -0.086 0.000 0.985 875 S HN 0.158 nan 8.310 nan 0.000 0.562 876 N N 1.050 119.726 118.700 -0.041 0.000 2.519 876 N HA -0.058 4.683 4.740 0.000 0.000 0.186 876 N C 0.524 176.012 175.510 -0.037 0.000 1.062 876 N CA 0.825 53.856 53.050 -0.032 0.000 0.910 876 N CB -0.490 37.991 38.487 -0.011 0.000 0.958 876 N HN 0.599 nan 8.380 nan 0.000 0.445 877 D N -0.706 119.663 120.400 -0.052 0.000 2.347 877 D HA 0.032 4.672 4.640 0.000 0.000 0.213 877 D C 1.517 177.748 176.300 -0.116 0.000 0.985 877 D CA 0.394 54.378 54.000 -0.026 0.000 0.879 877 D CB 0.692 41.497 40.800 0.008 0.000 0.919 877 D HN 0.104 nan 8.370 nan 0.000 0.526 878 V N -0.518 119.264 119.914 -0.220 0.000 3.177 878 V HA 0.055 4.175 4.120 0.000 0.000 0.219 878 V C 0.445 176.383 176.094 -0.260 0.000 1.344 878 V CA -0.338 61.751 62.300 -0.352 0.000 1.324 878 V CB 0.450 31.859 31.823 -0.690 0.000 1.165 878 V HN -0.005 nan 8.190 nan 0.000 0.510 879 K N 0.129 120.422 120.400 -0.179 0.000 3.117 879 K HA -0.245 4.075 4.320 0.000 0.000 0.269 879 K C 0.833 177.381 176.600 -0.087 0.000 1.098 879 K CA 0.626 56.857 56.287 -0.093 0.000 0.785 879 K CB -1.664 30.788 32.500 -0.080 0.000 1.242 879 K HN 0.345 nan 8.250 nan 0.000 0.491 880 L N 1.914 123.080 121.223 -0.095 0.000 2.127 880 L HA -0.241 4.099 4.340 0.000 0.000 0.211 880 L C 2.796 179.646 176.870 -0.032 0.000 1.089 880 L CA 2.213 57.006 54.840 -0.078 0.000 0.757 880 L CB -0.281 41.704 42.059 -0.123 0.000 0.899 880 L HN 0.432 nan 8.230 nan 0.000 0.434 881 Q N -1.111 118.701 119.800 0.019 0.000 2.226 881 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 881 Q C 1.533 177.460 176.000 -0.122 0.000 0.975 881 Q CA 1.812 57.508 55.803 -0.179 0.000 0.866 881 Q CB -0.909 27.668 28.738 -0.268 0.000 0.915 881 Q HN 0.542 nan 8.270 nan 0.000 0.440 882 N N 1.312 119.966 118.700 -0.077 0.000 2.142 882 N HA -0.009 4.731 4.740 0.000 0.000 0.186 882 N C 2.066 177.574 175.510 -0.004 0.000 1.023 882 N CA 1.245 54.262 53.050 -0.055 0.000 0.852 882 N CB -0.309 38.184 38.487 0.010 0.000 0.998 882 N HN 0.309 nan 8.380 nan 0.000 0.424 883 I N 0.918 121.489 120.570 0.002 0.000 2.179 883 I HA -0.233 3.937 4.170 0.000 0.000 0.242 883 I C 2.025 178.161 176.117 0.031 0.000 1.088 883 I CA 0.828 62.158 61.300 0.050 0.000 1.357 883 I CB -0.246 37.752 38.000 -0.004 0.000 1.051 883 I HN 0.058 nan 8.210 nan 0.000 0.409 884 L N 0.199 121.381 121.223 -0.068 0.000 2.012 884 L HA -0.264 4.076 4.340 0.000 0.000 0.210 884 L C 2.263 179.112 176.870 -0.036 0.000 1.073 884 L CA 1.392 56.165 54.840 -0.111 0.000 0.748 884 L CB -0.792 40.991 42.059 -0.461 0.000 0.891 884 L HN 0.265 nan 8.230 nan 0.000 0.431 885 D N -1.048 119.311 120.400 -0.068 0.000 2.104 885 D HA -0.197 4.443 4.640 0.000 0.000 0.194 885 D C 2.190 178.347 176.300 -0.238 0.000 0.994 885 D CA 1.315 55.246 54.000 -0.116 0.000 0.830 885 D CB -0.294 40.353 40.800 -0.255 0.000 0.959 885 D HN 0.355 nan 8.370 nan 0.000 0.452 886 H N 0.255 119.166 119.070 -0.265 0.000 2.389 886 H HA 0.055 4.611 4.556 0.000 0.000 0.299 886 H C 2.047 177.148 175.328 -0.378 0.000 1.081 886 H CA 1.255 56.996 56.048 -0.511 0.000 1.345 886 H CB -0.173 28.934 29.762 -1.092 0.000 1.393 886 H HN 0.096 nan 8.280 nan 0.000 0.520 887 A N 0.856 123.663 122.820 -0.020 0.000 1.930 887 A HA -0.085 4.235 4.320 0.000 0.000 0.217 887 A C 2.648 180.295 177.584 0.104 0.000 1.175 887 A CA 1.025 53.178 52.037 0.194 0.000 0.627 887 A CB -0.655 18.552 19.000 0.345 0.000 0.815 887 A HN 0.273 nan 8.150 nan 0.000 0.443 888 I N -0.848 119.759 120.570 0.062 0.000 2.252 888 I HA -0.255 3.915 4.170 0.000 0.000 0.245 888 I C 2.693 178.833 176.117 0.037 0.000 1.102 888 I CA 1.736 63.075 61.300 0.066 0.000 1.385 888 I CB -0.230 37.831 38.000 0.102 0.000 1.064 888 I HN 0.490 nan 8.210 nan 0.000 0.414 889 M N 0.778 120.368 119.600 -0.017 0.000 2.159 889 M HA -0.193 4.288 4.480 0.000 0.000 0.263 889 M C 1.340 177.636 176.300 -0.007 0.000 1.063 889 M CA 1.875 57.151 55.300 -0.042 0.000 1.110 889 M CB -0.127 32.396 32.600 -0.128 0.000 1.374 889 M HN 0.166 nan 8.290 nan 0.000 0.411 890 N N 0.259 118.968 118.700 0.015 0.000 2.461 890 N HA 0.130 4.870 4.740 0.000 0.000 0.188 890 N C 1.071 176.617 175.510 0.060 0.000 1.134 890 N CA 1.085 54.166 53.050 0.051 0.000 0.878 890 N CB 0.350 38.901 38.487 0.106 0.000 0.972 890 N HN 0.667 nan 8.380 nan 0.000 0.456 891 G N 0.744 109.576 108.800 0.053 0.000 2.157 891 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 891 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 891 G C 0.830 175.759 174.900 0.048 0.000 0.979 891 G CA 0.425 45.548 45.100 0.039 0.000 0.650 891 G HN 0.441 nan 8.290 nan 0.000 0.529 892 E N -1.182 119.066 120.200 0.081 0.000 2.152 892 E HA 0.187 4.537 4.350 0.000 0.000 0.192 892 E C 0.825 177.425 176.600 0.000 0.000 0.983 892 E CA 0.859 57.306 56.400 0.080 0.000 0.818 892 E CB 0.321 30.121 29.700 0.167 0.000 0.758 892 E HN 0.472 nan 8.360 nan 0.000 0.467 893 L N 1.340 122.572 121.223 0.016 0.000 2.409 893 L HA 0.264 4.604 4.340 0.000 0.000 0.272 893 L C -0.978 175.912 176.870 0.032 0.000 0.980 893 L CA -0.601 54.226 54.840 -0.022 0.000 0.826 893 L CB 1.894 43.956 42.059 0.004 0.000 1.268 893 L HN -0.206 nan 8.230 nan 0.000 0.407 894 E N 5.815 126.044 120.200 0.047 0.000 2.392 894 E HA 0.211 4.561 4.350 0.000 0.000 0.264 894 E C -2.190 174.498 176.600 0.148 0.000 1.024 894 E CA -1.539 54.924 56.400 0.106 0.000 0.903 894 E CB 0.197 29.994 29.700 0.163 0.000 0.963 894 E HN 0.453 nan 8.360 nan 0.000 0.432 895 P HA -0.018 nan 4.420 nan 0.000 0.265 895 P C -0.632 176.868 177.300 0.332 0.000 1.193 895 P CA 0.562 63.816 63.100 0.258 0.000 0.765 895 P CB 0.283 32.184 31.700 0.334 0.000 0.823 896 L N 0.382 121.760 121.223 0.257 0.000 2.568 896 L HA 0.611 4.951 4.340 0.000 0.000 0.257 896 L C -1.085 175.860 176.870 0.125 0.000 1.024 896 L CA -1.412 53.562 54.840 0.224 0.000 0.854 896 L CB 1.497 43.659 42.059 0.171 0.000 1.460 896 L HN 0.062 nan 8.230 nan 0.000 0.409 897 I N 1.884 122.485 120.570 0.052 0.000 2.365 897 I HA 0.470 4.640 4.170 0.000 0.000 0.291 897 I C -0.569 175.580 176.117 0.053 0.000 1.004 897 I CA -0.779 60.495 61.300 -0.043 0.000 1.311 897 I CB 1.789 39.686 38.000 -0.173 0.000 1.401 897 I HN 0.298 nan 8.210 nan 0.000 0.491 898 V N 7.169 127.159 119.914 0.127 0.000 2.444 898 V HA 0.383 4.503 4.120 0.000 0.000 0.294 898 V C -0.166 175.971 176.094 0.072 0.000 1.022 898 V CA -0.664 61.713 62.300 0.127 0.000 0.850 898 V CB 1.959 33.894 31.823 0.186 0.000 0.992 898 V HN 0.384 nan 8.190 nan 0.000 0.426 899 V N 3.823 123.677 119.914 -0.101 0.000 2.459 899 V HA 0.565 4.685 4.120 0.000 0.000 0.295 899 V C 0.324 176.388 176.094 -0.051 0.000 1.029 899 V CA -0.444 61.824 62.300 -0.053 0.000 0.874 899 V CB 2.160 33.893 31.823 -0.151 0.000 0.985 899 V HN 0.992 nan 8.190 nan 0.000 0.438 900 T N 3.495 118.043 114.554 -0.011 0.000 3.053 900 T HA 0.533 4.883 4.350 0.000 0.000 0.363 900 T C -2.445 172.264 174.700 0.016 0.000 1.239 900 T CA -1.752 60.274 62.100 -0.122 0.000 1.071 900 T CB 1.578 70.222 68.868 -0.374 0.000 1.089 900 T HN 0.472 nan 8.240 nan 0.000 0.527 901 P HA 0.581 nan 4.420 nan 0.000 0.317 901 P C -0.424 176.885 177.300 0.015 0.000 1.307 901 P CA -0.343 62.845 63.100 0.148 0.000 0.749 901 P CB 1.166 33.055 31.700 0.315 0.000 1.377 902 T N -1.277 113.294 114.554 0.029 0.000 2.909 902 T HA 0.517 4.867 4.350 0.000 0.000 0.299 902 T C -0.058 174.588 174.700 -0.090 0.000 1.073 902 T CA -0.538 61.545 62.100 -0.029 0.000 0.999 902 T CB 0.259 69.187 68.868 0.099 0.000 1.098 902 T HN 0.244 nan 8.240 nan 0.000 0.477 903 F N 1.790 121.684 119.950 -0.094 0.000 2.732 903 F HA 0.532 5.059 4.527 0.000 0.000 0.303 903 F C 0.489 176.372 175.800 0.138 0.000 1.110 903 F CA -1.242 56.760 58.000 0.003 0.000 1.355 903 F CB -0.800 38.137 39.000 -0.106 0.000 1.081 903 F HN 0.236 nan 8.300 nan 0.000 0.565 904 N N 1.474 120.314 118.700 0.235 0.000 2.445 904 N HA 0.499 5.239 4.740 0.000 0.000 0.264 904 N C 0.422 176.033 175.510 0.167 0.000 1.227 904 N CA 0.825 54.001 53.050 0.209 0.000 0.963 904 N CB 0.830 39.367 38.487 0.082 0.000 1.188 904 N HN 0.475 nan 8.380 nan 0.000 0.491 905 G N -1.353 107.522 108.800 0.125 0.000 2.907 905 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 905 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 905 G C 0.377 175.325 174.900 0.079 0.000 1.115 905 G CA 0.040 45.188 45.100 0.080 0.000 0.760 905 G HN 0.982 nan 8.290 nan 0.000 0.620 906 G N 1.729 110.558 108.800 0.049 0.000 2.634 906 G HA2 -0.304 3.656 3.960 0.000 0.000 0.309 906 G HA3 -0.304 3.656 3.960 0.000 0.000 0.309 906 G C 1.000 175.931 174.900 0.051 0.000 1.265 906 G CA 1.099 46.223 45.100 0.040 0.000 0.998 906 G HN 1.798 nan 8.290 nan 0.000 0.551 907 N N -0.023 118.705 118.700 0.047 0.000 2.383 907 N HA 0.156 4.896 4.740 0.000 0.000 0.192 907 N C 0.634 176.179 175.510 0.058 0.000 1.141 907 N CA 0.517 53.592 53.050 0.042 0.000 0.851 907 N CB -0.263 38.238 38.487 0.023 0.000 0.976 907 N HN 0.654 nan 8.380 nan 0.000 0.465 908 C N 1.345 120.704 119.300 0.098 0.000 2.644 908 C HA 0.488 4.948 4.460 0.000 0.000 0.417 908 C C 0.921 176.003 174.990 0.154 0.000 1.304 908 C CA -0.036 59.072 59.018 0.149 0.000 2.035 908 C CB -0.774 27.116 27.740 0.250 0.000 2.673 908 C HN 0.557 nan 8.230 nan 0.000 0.602 909 T N 1.736 116.357 114.554 0.112 0.000 2.865 909 T HA 0.614 4.964 4.350 0.000 0.000 0.294 909 T C 0.684 175.308 174.700 -0.127 0.000 1.119 909 T CA -0.094 62.005 62.100 -0.002 0.000 1.007 909 T CB 1.377 70.203 68.868 -0.070 0.000 1.225 909 T HN 0.894 nan 8.240 nan 0.000 0.515 910 A N 0.122 122.584 122.820 -0.598 0.000 1.940 910 A HA -0.124 4.196 4.320 0.000 0.000 0.219 910 A C 2.287 179.689 177.584 -0.304 0.000 1.176 910 A CA 2.078 53.652 52.037 -0.772 0.000 0.631 910 A CB -1.092 17.208 19.000 -1.167 0.000 0.814 910 A HN 0.934 nan 8.150 nan 0.000 0.446 911 Q N 0.271 119.877 119.800 -0.324 0.000 2.083 911 Q HA -0.210 4.130 4.340 0.000 0.000 0.198 911 Q C 1.413 177.295 176.000 -0.196 0.000 0.969 911 Q CA 1.819 57.352 55.803 -0.450 0.000 0.838 911 Q CB -0.225 28.224 28.738 -0.483 0.000 0.900 911 Q HN 0.801 nan 8.270 nan 0.000 0.436 912 N N -0.410 118.225 118.700 -0.108 0.000 2.280 912 N HA -0.078 4.662 4.740 0.000 0.000 0.192 912 N C 1.170 176.547 175.510 -0.221 0.000 1.109 912 N CA -0.011 52.929 53.050 -0.183 0.000 0.855 912 N CB -0.646 37.744 38.487 -0.161 0.000 0.974 912 N HN 0.244 nan 8.380 nan 0.000 0.482 913 F N 1.984 121.879 119.950 -0.092 0.000 2.202 913 F HA -0.213 4.315 4.527 0.000 0.000 0.301 913 F C 1.834 177.645 175.800 0.019 0.000 1.082 913 F CA 1.296 59.305 58.000 0.016 0.000 1.313 913 F CB -0.466 38.617 39.000 0.138 0.000 1.024 913 F HN 0.171 nan 8.300 nan 0.000 0.495 914 Y N -0.212 120.074 120.300 -0.024 0.000 2.298 914 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 914 Y C 2.257 178.121 175.900 -0.060 0.000 1.164 914 Y CA 1.425 59.492 58.100 -0.054 0.000 1.229 914 Y CB -1.527 36.941 38.460 0.014 0.000 0.977 914 Y HN 0.237 nan 8.280 nan 0.000 0.538 915 Q N 1.066 120.477 119.800 -0.648 0.000 2.123 915 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 915 Q C 2.325 178.197 176.000 -0.213 0.000 0.966 915 Q CA 1.937 57.528 55.803 -0.354 0.000 0.845 915 Q CB -0.338 28.146 28.738 -0.424 0.000 0.907 915 Q HN 0.740 nan 8.270 nan 0.000 0.439 916 E N -1.088 118.945 120.200 -0.278 0.000 2.110 916 E HA -0.191 4.159 4.350 0.000 0.000 0.193 916 E C 1.628 178.086 176.600 -0.237 0.000 0.988 916 E CA 0.931 57.209 56.400 -0.203 0.000 0.804 916 E CB -0.265 29.337 29.700 -0.164 0.000 0.745 916 E HN 0.420 nan 8.360 nan 0.000 0.458 917 F N 1.896 121.454 119.950 -0.654 0.000 2.065 917 F HA -0.197 4.330 4.527 0.000 0.000 0.298 917 F C 2.208 177.924 175.800 -0.140 0.000 1.112 917 F CA 1.833 59.563 58.000 -0.450 0.000 1.212 917 F CB -0.244 38.489 39.000 -0.446 0.000 0.975 917 F HN -0.096 nan 8.300 nan 0.000 0.476 918 R N -0.266 120.137 120.500 -0.162 0.000 2.073 918 R HA -0.151 4.189 4.340 0.000 0.000 0.234 918 R C 2.288 178.573 176.300 -0.025 0.000 1.134 918 R CA 1.956 58.020 56.100 -0.060 0.000 0.952 918 R CB -0.549 29.791 30.300 0.068 0.000 0.850 918 R HN 0.460 nan 8.270 nan 0.000 0.433 919 Q N -0.642 119.139 119.800 -0.032 0.000 2.250 919 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 919 Q C 0.970 176.968 176.000 -0.003 0.000 0.941 919 Q CA 1.136 56.940 55.803 0.001 0.000 0.872 919 Q CB 0.317 29.057 28.738 0.004 0.000 0.965 919 Q HN 0.455 nan 8.270 nan 0.000 0.480 920 N N -1.289 117.397 118.700 -0.022 0.000 2.612 920 N HA 0.007 4.747 4.740 0.000 0.000 0.224 920 N C 1.565 177.036 175.510 -0.064 0.000 1.051 920 N CA 0.186 53.244 53.050 0.014 0.000 0.889 920 N CB 0.479 39.031 38.487 0.109 0.000 1.449 920 N HN -0.149 nan 8.380 nan 0.000 0.442 921 V N 1.821 121.664 119.914 -0.118 0.000 2.270 921 V HA -0.136 3.984 4.120 0.000 0.000 0.245 921 V C 2.095 178.195 176.094 0.009 0.000 1.043 921 V CA 1.456 63.697 62.300 -0.098 0.000 1.014 921 V CB -0.506 31.388 31.823 0.118 0.000 0.645 921 V HN 0.253 nan 8.190 nan 0.000 0.447 922 I N 0.176 120.641 120.570 -0.175 0.000 2.142 922 I HA -0.164 4.007 4.170 0.000 0.000 0.240 922 I C -0.152 175.954 176.117 -0.019 0.000 1.078 922 I CA 1.807 63.028 61.300 -0.132 0.000 1.343 922 I CB -1.480 36.282 38.000 -0.397 0.000 1.046 922 I HN 0.357 nan 8.210 nan 0.000 0.405 923 P HA -0.202 nan 4.420 nan 0.000 0.217 923 P C 1.671 178.999 177.300 0.048 0.000 1.150 923 P CA 1.443 64.543 63.100 0.000 0.000 0.832 923 P CB -0.108 31.598 31.700 0.010 0.000 0.787 924 F N 0.252 120.171 119.950 -0.051 0.000 2.084 924 F HA -0.169 4.359 4.527 0.000 0.000 0.296 924 F C 1.955 177.761 175.800 0.010 0.000 1.111 924 F CA 1.474 59.452 58.000 -0.036 0.000 1.224 924 F CB -0.895 38.039 39.000 -0.109 0.000 0.991 924 F HN -0.315 nan 8.300 nan 0.000 0.471 925 V N 0.598 120.526 119.914 0.023 0.000 2.307 925 V HA -0.244 3.876 4.120 0.000 0.000 0.245 925 V C 2.022 178.133 176.094 0.028 0.000 1.045 925 V CA 2.275 64.600 62.300 0.042 0.000 1.024 925 V CB -0.679 31.323 31.823 0.299 0.000 0.651 925 V HN 0.353 nan 8.190 nan 0.000 0.449 926 E N 0.390 120.623 120.200 0.054 0.000 2.481 926 E HA -0.060 4.290 4.350 0.000 0.000 0.195 926 E C 2.167 178.752 176.600 -0.024 0.000 1.047 926 E CA 0.946 57.379 56.400 0.056 0.000 0.867 926 E CB -0.004 29.750 29.700 0.091 0.000 0.858 926 E HN 0.736 nan 8.360 nan 0.000 0.513 927 S N 0.755 116.397 115.700 -0.095 0.000 2.470 927 S HA -0.033 4.438 4.470 0.000 0.000 0.225 927 S C 1.902 176.378 174.600 -0.207 0.000 1.006 927 S CA 0.485 58.611 58.200 -0.123 0.000 0.934 927 S CB 0.158 63.294 63.200 -0.107 0.000 0.778 927 S HN 0.054 nan 8.310 nan 0.000 0.517 928 K N -0.640 119.549 120.400 -0.351 0.000 2.202 928 K HA 0.186 4.507 4.320 0.000 0.000 0.201 928 K C -0.567 175.653 176.600 -0.633 0.000 1.051 928 K CA 0.396 56.325 56.287 -0.596 0.000 0.977 928 K CB 0.148 32.079 32.500 -0.949 0.000 0.792 928 K HN 0.400 nan 8.250 nan 0.000 0.469 929 Y N -0.191 120.062 120.300 -0.077 0.000 2.587 929 Y HA 0.325 4.875 4.550 0.000 0.000 0.337 929 Y C -0.269 175.674 175.900 0.073 0.000 1.065 929 Y CA -1.206 56.899 58.100 0.007 0.000 1.126 929 Y CB 2.105 40.497 38.460 -0.113 0.000 1.279 929 Y HN -0.264 nan 8.280 nan 0.000 0.489 930 S N 1.366 117.300 115.700 0.390 0.000 2.473 930 S HA 0.314 4.785 4.470 0.000 0.000 0.312 930 S C 0.188 174.925 174.600 0.228 0.000 1.087 930 S CA -0.644 57.700 58.200 0.240 0.000 1.077 930 S CB -0.386 62.933 63.200 0.199 0.000 1.065 930 S HN 0.738 nan 8.310 nan 0.000 0.510 931 T N 0.313 114.936 114.554 0.115 0.000 2.864 931 T HA 0.415 4.765 4.350 0.000 0.000 0.276 931 T C 0.566 175.228 174.700 -0.063 0.000 1.006 931 T CA -0.530 61.627 62.100 0.095 0.000 0.970 931 T CB 0.122 69.088 68.868 0.163 0.000 1.420 931 T HN 0.364 nan 8.240 nan 0.000 0.601 932 Y N 0.427 120.747 120.300 0.034 0.000 2.546 932 Y HA 0.470 5.020 4.550 0.000 0.000 0.287 932 Y C 1.755 177.670 175.900 0.025 0.000 1.158 932 Y CA 0.082 58.172 58.100 -0.017 0.000 1.307 932 Y CB -0.428 38.008 38.460 -0.041 0.000 1.036 932 Y HN 0.744 nan 8.280 nan 0.000 0.532 933 A N 0.790 123.695 122.820 0.142 0.000 2.438 933 A HA 0.080 4.400 4.320 0.000 0.000 0.280 933 A C 1.071 178.670 177.584 0.024 0.000 1.160 933 A CA -0.272 51.813 52.037 0.080 0.000 0.821 933 A CB 0.023 19.054 19.000 0.052 0.000 1.101 933 A HN 0.559 nan 8.150 nan 0.000 0.515 934 E N 1.617 121.828 120.200 0.017 0.000 2.150 934 E HA -0.055 4.295 4.350 0.000 0.000 0.193 934 E C 0.823 177.415 176.600 -0.013 0.000 0.985 934 E CA 1.247 57.640 56.400 -0.011 0.000 0.814 934 E CB 0.016 29.712 29.700 -0.007 0.000 0.752 934 E HN 0.805 nan 8.360 nan 0.000 0.466 935 S N -0.946 114.749 115.700 -0.007 0.000 2.651 935 S HA 0.280 4.750 4.470 0.000 0.000 0.279 935 S C 0.151 174.738 174.600 -0.022 0.000 1.148 935 S CA -0.606 57.586 58.200 -0.015 0.000 0.837 935 S CB 1.692 64.886 63.200 -0.010 0.000 1.138 935 S HN 0.007 nan 8.310 nan 0.000 0.478 936 T N -1.200 113.336 114.554 -0.029 0.000 3.243 936 T HA 0.328 4.678 4.350 0.000 0.000 0.264 936 T C 0.783 175.455 174.700 -0.046 0.000 1.000 936 T CA 0.147 62.217 62.100 -0.050 0.000 0.901 936 T CB -1.104 67.737 68.868 -0.045 0.000 1.083 936 T HN 0.977 nan 8.240 nan 0.000 0.559 937 T N -0.202 114.337 114.554 -0.024 0.000 2.813 937 T HA 0.250 4.600 4.350 0.000 0.000 0.297 937 T C -1.636 173.059 174.700 -0.008 0.000 1.036 937 T CA -1.232 60.867 62.100 -0.003 0.000 1.044 937 T CB 0.588 69.464 68.868 0.012 0.000 0.993 937 T HN -0.161 nan 8.240 nan 0.000 0.535 938 P HA -0.166 nan 4.420 nan 0.000 0.216 938 P C 1.759 179.128 177.300 0.115 0.000 1.153 938 P CA 1.213 64.397 63.100 0.140 0.000 0.858 938 P CB 0.019 31.833 31.700 0.190 0.000 0.789 939 Q N -0.655 119.191 119.800 0.077 0.000 2.084 939 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 939 Q C 2.201 178.228 176.000 0.045 0.000 0.978 939 Q CA 1.948 57.793 55.803 0.069 0.000 0.844 939 Q CB -0.965 27.805 28.738 0.052 0.000 0.898 939 Q HN 0.191 nan 8.270 nan 0.000 0.426 940 G N 0.736 109.544 108.800 0.014 0.000 2.408 940 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 940 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 940 G C 1.373 176.262 174.900 -0.019 0.000 1.150 940 G CA 0.739 45.842 45.100 0.005 0.000 0.776 940 G HN 0.344 nan 8.290 nan 0.000 0.542 941 I N 1.305 121.805 120.570 -0.117 0.000 2.202 941 I HA -0.118 4.052 4.170 0.000 0.000 0.242 941 I C 3.282 179.323 176.117 -0.126 0.000 1.091 941 I CA 0.978 62.118 61.300 -0.266 0.000 1.368 941 I CB -0.239 37.303 38.000 -0.764 0.000 1.058 941 I HN 0.220 nan 8.210 nan 0.000 0.410 942 A N 0.800 123.625 122.820 0.008 0.000 1.933 942 A HA -0.142 4.178 4.320 0.000 0.000 0.218 942 A C 2.459 180.125 177.584 0.137 0.000 1.175 942 A CA 1.791 53.940 52.037 0.186 0.000 0.628 942 A CB -0.798 18.346 19.000 0.240 0.000 0.814 942 A HN 0.440 nan 8.150 nan 0.000 0.444 943 A N -0.074 122.810 122.820 0.106 0.000 2.172 943 A HA 0.077 4.397 4.320 0.000 0.000 0.216 943 A C 1.967 179.647 177.584 0.161 0.000 1.154 943 A CA 1.714 53.823 52.037 0.119 0.000 0.701 943 A CB -0.518 18.541 19.000 0.098 0.000 0.789 943 A HN 0.971 nan 8.150 nan 0.000 0.465 944 S N -0.732 115.069 115.700 0.169 0.000 2.593 944 S HA 0.102 4.572 4.470 0.000 0.000 0.236 944 S C 1.408 176.136 174.600 0.213 0.000 0.991 944 S CA 0.097 58.461 58.200 0.272 0.000 0.963 944 S CB -0.182 63.189 63.200 0.285 0.000 0.865 944 S HN 0.751 nan 8.310 nan 0.000 0.488 945 R N 0.883 121.471 120.500 0.147 0.000 2.127 945 R HA 0.020 4.360 4.340 0.000 0.000 0.238 945 R C 1.518 177.873 176.300 0.093 0.000 1.134 945 R CA 1.297 57.491 56.100 0.156 0.000 0.975 945 R CB -0.696 29.714 30.300 0.182 0.000 0.865 945 R HN 0.303 nan 8.270 nan 0.000 0.447 946 M N 1.360 120.893 119.600 -0.112 0.000 2.549 946 M HA -0.040 4.441 4.480 0.000 0.000 0.260 946 M C 0.549 176.668 176.300 -0.303 0.000 1.076 946 M CA 1.255 56.410 55.300 -0.241 0.000 1.090 946 M CB -0.547 31.796 32.600 -0.429 0.000 1.418 946 M HN 0.327 nan 8.290 nan 0.000 0.486 947 H N -1.331 117.853 119.070 0.189 0.000 2.512 947 H HA 0.411 4.967 4.556 0.000 0.000 0.276 947 H C -0.055 175.262 175.328 -0.019 0.000 1.126 947 H CA -0.078 55.972 56.048 0.002 0.000 1.060 947 H CB 0.498 30.139 29.762 -0.202 0.000 1.646 947 H HN 0.250 nan 8.280 nan 0.000 0.571 948 R N 0.542 121.242 120.500 0.332 0.000 2.575 948 R HA 0.556 4.896 4.340 0.000 0.000 0.293 948 R C -0.723 175.977 176.300 0.667 0.000 0.983 948 R CA -0.620 55.747 56.100 0.444 0.000 0.887 948 R CB 1.880 32.430 30.300 0.417 0.000 1.184 948 R HN 0.314 nan 8.270 nan 0.000 0.445 949 G N 2.159 111.448 108.800 0.814 0.000 2.605 949 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 949 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 949 G C -2.080 173.255 174.900 0.725 0.000 1.304 949 G CA -0.426 45.130 45.100 0.761 0.000 0.941 949 G HN 0.410 nan 8.290 nan 0.000 0.475 950 F N 0.110 120.286 119.950 0.377 0.000 2.581 950 F HA 0.746 5.273 4.527 0.000 0.000 0.311 950 F C 0.225 176.190 175.800 0.275 0.000 1.113 950 F CA -0.154 57.960 58.000 0.190 0.000 0.935 950 F CB 2.359 41.416 39.000 0.096 0.000 1.232 950 F HN 0.863 nan 8.300 nan 0.000 0.445 951 G N 1.412 110.149 108.800 -0.105 0.000 2.727 951 G HA2 0.722 4.682 3.960 0.000 0.000 0.289 951 G HA3 0.722 4.682 3.960 0.000 0.000 0.289 951 G C -1.244 173.664 174.900 0.013 0.000 1.418 951 G CA -0.547 44.680 45.100 0.210 0.000 0.818 951 G HN 1.228 nan 8.290 nan 0.000 0.486 952 G N -1.783 107.122 108.800 0.174 0.000 2.355 952 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 952 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 952 G C -2.143 172.901 174.900 0.239 0.000 1.507 952 G CA -0.646 44.559 45.100 0.176 0.000 0.823 952 G HN 1.185 nan 8.290 nan 0.000 0.569 953 F N 1.880 121.848 119.950 0.030 0.000 2.444 953 F HA 0.731 5.258 4.527 0.000 0.000 0.342 953 F C 0.777 176.568 175.800 -0.014 0.000 1.121 953 F CA 0.885 58.808 58.000 -0.128 0.000 0.997 953 F CB 1.290 39.916 39.000 -0.625 0.000 1.130 953 F HN 2.121 nan 8.300 nan 0.000 0.454 954 A N 5.721 128.288 122.820 -0.422 0.000 5.167 954 A HA -0.324 3.996 4.320 0.000 0.000 0.301 954 A C 1.509 178.996 177.584 -0.162 0.000 2.015 954 A CA 1.356 53.140 52.037 -0.422 0.000 0.715 954 A CB -1.536 16.907 19.000 -0.929 0.000 1.256 954 A HN 0.682 nan 8.150 nan 0.000 0.360 955 M N 0.411 119.933 119.600 -0.130 0.000 2.267 955 M HA -0.089 4.391 4.480 0.000 0.000 0.263 955 M C 2.218 178.479 176.300 -0.065 0.000 1.063 955 M CA 2.194 57.399 55.300 -0.158 0.000 1.090 955 M CB -2.063 30.459 32.600 -0.130 0.000 1.392 955 M HN 1.045 nan 8.290 nan 0.000 0.422 956 G N -0.687 108.173 108.800 0.100 0.000 2.484 956 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 956 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 956 G C 1.578 176.561 174.900 0.139 0.000 1.130 956 G CA 0.826 46.020 45.100 0.157 0.000 0.784 956 G HN 0.550 nan 8.290 nan 0.000 0.543 957 G N 0.975 109.832 108.800 0.095 0.000 2.402 957 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 957 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 957 G C 1.718 176.700 174.900 0.137 0.000 1.162 957 G CA 0.787 45.952 45.100 0.108 0.000 0.777 957 G HN 0.429 nan 8.290 nan 0.000 0.539 958 L N 0.653 121.930 121.223 0.090 0.000 2.012 958 L HA -0.094 4.246 4.340 0.000 0.000 0.210 958 L C 2.962 179.953 176.870 0.202 0.000 1.073 958 L CA 2.269 57.172 54.840 0.105 0.000 0.748 958 L CB -0.588 41.249 42.059 -0.370 0.000 0.891 958 L HN 0.200 nan 8.230 nan 0.000 0.431 959 T N -0.839 113.766 114.554 0.085 0.000 2.699 959 T HA -0.215 4.135 4.350 0.000 0.000 0.268 959 T C 1.731 176.496 174.700 0.108 0.000 1.036 959 T CA 2.040 64.218 62.100 0.130 0.000 1.147 959 T CB -0.524 68.443 68.868 0.165 0.000 0.862 959 T HN 0.483 nan 8.240 nan 0.000 0.446 960 T N 0.436 115.069 114.554 0.132 0.000 2.720 960 T HA -0.129 4.221 4.350 0.000 0.000 0.268 960 T C 1.596 176.239 174.700 -0.095 0.000 1.037 960 T CA 1.329 63.469 62.100 0.067 0.000 1.144 960 T CB -0.480 68.452 68.868 0.107 0.000 0.864 960 T HN 0.587 nan 8.240 nan 0.000 0.444 961 W N -0.060 121.224 121.300 -0.026 0.000 2.388 961 W HA -0.026 4.634 4.660 0.000 0.000 0.294 961 W C 2.039 178.262 176.519 -0.493 0.000 1.212 961 W CA 0.143 57.301 57.345 -0.313 0.000 1.271 961 W CB -0.493 28.802 29.460 -0.274 0.000 1.126 961 W HN 0.260 nan 8.180 nan 0.000 0.535 962 Y N -0.361 119.923 120.300 -0.027 0.000 2.242 962 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 962 Y C 2.361 178.064 175.900 -0.329 0.000 1.137 962 Y CA 1.277 59.295 58.100 -0.136 0.000 1.181 962 Y CB -1.010 37.489 38.460 0.065 0.000 0.989 962 Y HN -0.275 nan 8.280 nan 0.000 0.527 963 V N 0.086 119.921 119.914 -0.131 0.000 2.295 963 V HA -0.394 3.726 4.120 0.000 0.000 0.246 963 V C 2.393 178.386 176.094 -0.168 0.000 1.049 963 V CA 2.177 64.353 62.300 -0.207 0.000 1.024 963 V CB -0.613 30.852 31.823 -0.596 0.000 0.648 963 V HN 0.479 nan 8.190 nan 0.000 0.447 964 M N 0.543 119.952 119.600 -0.319 0.000 2.080 964 M HA -0.170 4.310 4.480 0.000 0.000 0.260 964 M C 2.144 178.133 176.300 -0.518 0.000 1.068 964 M CA 2.689 57.560 55.300 -0.715 0.000 1.109 964 M CB -0.150 31.767 32.600 -1.138 0.000 1.342 964 M HN 0.368 nan 8.290 nan 0.000 0.405 965 V N -1.804 117.790 119.914 -0.533 0.000 2.809 965 V HA -0.081 4.039 4.120 0.000 0.000 0.256 965 V C 1.303 177.146 176.094 -0.418 0.000 1.080 965 V CA 1.746 63.746 62.300 -0.500 0.000 1.102 965 V CB -1.034 30.430 31.823 -0.599 0.000 0.705 965 V HN 0.523 nan 8.190 nan 0.000 0.475 966 N N -0.722 117.709 118.700 -0.449 0.000 2.205 966 N HA 0.182 4.922 4.740 0.000 0.000 0.201 966 N C 0.461 175.831 175.510 -0.232 0.000 1.128 966 N CA 0.918 53.716 53.050 -0.420 0.000 0.867 966 N CB 0.818 38.786 38.487 -0.864 0.000 0.996 966 N HN 0.568 nan 8.380 nan 0.000 0.503 967 C N 0.541 119.760 119.300 -0.136 0.000 3.245 967 C HA 0.356 4.816 4.460 0.000 0.000 0.254 967 C C 1.993 177.056 174.990 0.122 0.000 1.931 967 C CA -0.576 58.444 59.018 0.003 0.000 1.726 967 C CB -1.073 26.791 27.740 0.206 0.000 3.348 967 C HN 0.303 nan 8.230 nan 0.000 0.458 968 L N 1.979 123.224 121.223 0.036 0.000 2.187 968 L HA -0.163 4.177 4.340 0.000 0.000 0.213 968 L C 2.514 179.466 176.870 0.136 0.000 1.100 968 L CA 1.945 56.854 54.840 0.114 0.000 0.765 968 L CB -0.190 41.839 42.059 -0.051 0.000 0.904 968 L HN 0.536 nan 8.230 nan 0.000 0.437 969 D N -1.244 119.189 120.400 0.056 0.000 2.218 969 D HA -0.259 4.382 4.640 0.000 0.000 0.204 969 D C 1.600 178.090 176.300 0.317 0.000 0.976 969 D CA 1.535 55.596 54.000 0.102 0.000 0.853 969 D CB -0.239 40.548 40.800 -0.023 0.000 0.939 969 D HN 0.309 nan 8.370 nan 0.000 0.481 970 Y N -0.051 120.325 120.300 0.126 0.000 2.462 970 Y HA 0.356 4.906 4.550 0.000 0.000 0.253 970 Y C 0.528 176.551 175.900 0.204 0.000 1.095 970 Y CA -0.725 57.457 58.100 0.137 0.000 1.283 970 Y CB 0.904 39.421 38.460 0.095 0.000 1.138 970 Y HN -0.199 nan 8.280 nan 0.000 0.522 971 V N -0.381 119.769 119.914 0.395 0.000 2.686 971 V HA 0.632 4.752 4.120 0.000 0.000 0.306 971 V C 0.373 176.566 176.094 0.166 0.000 1.065 971 V CA -0.362 62.115 62.300 0.295 0.000 0.894 971 V CB 1.511 33.526 31.823 0.320 0.000 1.004 971 V HN 0.042 nan 8.190 nan 0.000 0.424 972 A N 3.231 126.088 122.820 0.060 0.000 2.167 972 A HA 0.417 4.738 4.320 0.000 0.000 0.208 972 A C 0.178 177.575 177.584 -0.313 0.000 1.198 972 A CA 0.617 52.656 52.037 0.002 0.000 0.863 972 A CB 0.255 19.277 19.000 0.037 0.000 0.904 972 A HN 0.669 nan 8.150 nan 0.000 0.484 973 Y N -1.071 118.945 120.300 -0.473 0.000 2.364 973 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 973 Y C -0.961 174.468 175.900 -0.785 0.000 0.975 973 Y CA -1.051 56.639 58.100 -0.682 0.000 1.089 973 Y CB 1.415 39.150 38.460 -1.209 0.000 1.192 973 Y HN 0.128 nan 8.280 nan 0.000 0.454 974 F N 3.532 123.589 119.950 0.178 0.000 2.529 974 F HA 0.511 5.038 4.527 0.000 0.000 0.320 974 F C -0.096 176.010 175.800 0.510 0.000 1.118 974 F CA -0.932 57.266 58.000 0.330 0.000 0.915 974 F CB 1.943 41.017 39.000 0.124 0.000 1.161 974 F HN 0.317 nan 8.300 nan 0.000 0.445 975 M N 6.309 126.324 119.600 0.692 0.000 2.488 975 M HA 0.335 4.815 4.480 0.000 0.000 0.204 975 M C -2.868 173.641 176.300 0.349 0.000 0.969 975 M CA -1.815 53.841 55.300 0.593 0.000 0.720 975 M CB 0.941 33.904 32.600 0.605 0.000 1.427 975 M HN 0.127 nan 8.290 nan 0.000 0.427 976 P HA 0.237 nan 4.420 nan 0.000 0.282 976 P C -1.342 176.091 177.300 0.221 0.000 1.274 976 P CA 0.017 63.098 63.100 -0.032 0.000 0.770 976 P CB 0.638 31.934 31.700 -0.672 0.000 0.867 977 L N 2.735 124.122 121.223 0.273 0.000 2.319 977 L HA 0.274 4.615 4.340 0.000 0.000 0.281 977 L C 0.588 177.701 176.870 0.405 0.000 1.005 977 L CA -0.634 54.428 54.840 0.369 0.000 0.828 977 L CB 1.060 43.326 42.059 0.345 0.000 1.227 977 L HN 0.348 nan 8.230 nan 0.000 0.415 978 S N 1.770 117.733 115.700 0.440 0.000 3.631 978 S HA -0.136 4.334 4.470 0.000 0.000 0.366 978 S C 0.218 175.022 174.600 0.340 0.000 0.993 978 S CA 0.713 59.176 58.200 0.438 0.000 1.167 978 S CB -1.041 62.470 63.200 0.518 0.000 0.909 978 S HN 1.088 nan 8.310 nan 0.000 0.478 979 G N 0.659 109.672 108.800 0.355 0.000 2.755 979 G HA2 0.560 4.520 3.960 0.000 0.000 0.297 979 G HA3 0.560 4.520 3.960 0.000 0.000 0.297 979 G C -1.307 173.894 174.900 0.502 0.000 1.441 979 G CA -0.396 44.896 45.100 0.321 0.000 0.964 979 G HN 0.268 nan 8.290 nan 0.000 0.540 980 D N -0.445 120.183 120.400 0.381 0.000 2.442 980 D HA 0.376 5.016 4.640 0.000 0.000 0.254 980 D C -1.057 175.294 176.300 0.085 0.000 1.069 980 D CA -0.856 53.284 54.000 0.232 0.000 1.017 980 D CB 1.974 42.879 40.800 0.174 0.000 1.172 980 D HN 0.204 nan 8.370 nan 0.000 0.561 981 Y N 0.637 120.617 120.300 -0.532 0.000 2.452 981 Y HA 0.263 4.813 4.550 0.000 0.000 0.348 981 Y C -0.948 175.026 175.900 0.123 0.000 0.985 981 Y CA -1.696 56.184 58.100 -0.366 0.000 1.214 981 Y CB 0.405 38.394 38.460 -0.785 0.000 1.136 981 Y HN 0.276 nan 8.280 nan 0.000 0.523 982 W N 8.216 129.520 121.300 0.008 0.000 1.738 982 W HA 0.232 4.892 4.660 0.000 0.000 0.399 982 W C -1.180 175.254 176.519 -0.142 0.000 0.744 982 W CA -1.217 56.089 57.345 -0.064 0.000 1.695 982 W CB -1.117 28.388 29.460 0.075 0.000 1.820 982 W HN 0.544 nan 8.180 nan 0.000 0.262 983 Y N 1.362 121.314 120.300 -0.580 0.000 2.422 983 Y HA 0.567 5.117 4.550 0.000 0.000 0.344 983 Y C 0.186 175.789 175.900 -0.495 0.000 1.097 983 Y CA -0.251 57.481 58.100 -0.614 0.000 1.307 983 Y CB 0.802 38.623 38.460 -1.065 0.000 1.102 983 Y HN 0.365 nan 8.280 nan 0.000 0.520 984 G N 3.386 111.825 108.800 -0.602 0.000 2.348 984 G HA2 -0.123 3.837 3.960 0.000 0.000 0.606 984 G HA3 -0.123 3.837 3.960 0.000 0.000 0.606 984 G C -0.711 174.010 174.900 -0.298 0.000 1.466 984 G CA -0.880 43.946 45.100 -0.457 0.000 0.950 984 G HN 0.402 nan 8.290 nan 0.000 0.657 985 N N -0.448 118.106 118.700 -0.243 0.000 2.336 985 N HA 0.194 4.934 4.740 0.000 0.000 0.189 985 N C 0.826 176.244 175.510 -0.153 0.000 1.113 985 N CA 0.997 53.936 53.050 -0.186 0.000 0.858 985 N CB 0.587 38.978 38.487 -0.160 0.000 0.970 985 N HN 1.129 nan 8.380 nan 0.000 0.471 986 S N -1.683 113.926 115.700 -0.152 0.000 2.596 986 S HA 0.473 4.943 4.470 0.000 0.000 0.270 986 S C -2.592 171.932 174.600 -0.127 0.000 1.155 986 S CA -1.043 57.083 58.200 -0.124 0.000 0.827 986 S CB 2.453 65.592 63.200 -0.102 0.000 1.130 986 S HN -0.322 nan 8.310 nan 0.000 0.467 987 P HA -0.056 nan 4.420 nan 0.000 0.218 987 P C 1.143 178.382 177.300 -0.102 0.000 1.148 987 P CA 1.312 64.343 63.100 -0.115 0.000 0.822 987 P CB 0.010 31.648 31.700 -0.104 0.000 0.784 988 Q N -0.552 119.197 119.800 -0.084 0.000 2.119 988 Q HA -0.146 4.195 4.340 0.000 0.000 0.201 988 Q C 1.833 177.790 176.000 -0.071 0.000 0.972 988 Q CA 1.421 57.184 55.803 -0.067 0.000 0.847 988 Q CB -1.020 27.685 28.738 -0.055 0.000 0.903 988 Q HN 0.273 nan 8.270 nan 0.000 0.433 989 D N 0.313 120.658 120.400 -0.092 0.000 2.117 989 D HA -0.130 4.510 4.640 0.000 0.000 0.197 989 D C 1.541 177.800 176.300 -0.068 0.000 0.987 989 D CA 1.093 55.034 54.000 -0.098 0.000 0.829 989 D CB -0.013 40.690 40.800 -0.162 0.000 0.961 989 D HN 0.259 nan 8.370 nan 0.000 0.460 990 K N 0.719 121.062 120.400 -0.095 0.000 2.026 990 K HA -0.047 4.273 4.320 0.000 0.000 0.208 990 K C 2.192 178.800 176.600 0.013 0.000 1.048 990 K CA 1.225 57.488 56.287 -0.040 0.000 0.929 990 K CB -0.126 32.304 32.500 -0.117 0.000 0.713 990 K HN 0.015 nan 8.250 nan 0.000 0.439 991 A N 1.986 124.768 122.820 -0.063 0.000 1.933 991 A HA -0.187 4.133 4.320 0.000 0.000 0.218 991 A C 1.808 179.348 177.584 -0.074 0.000 1.175 991 A CA 1.662 53.654 52.037 -0.074 0.000 0.628 991 A CB -0.484 18.479 19.000 -0.062 0.000 0.814 991 A HN 0.225 nan 8.150 nan 0.000 0.444 992 N N -0.100 118.566 118.700 -0.057 0.000 2.188 992 N HA -0.112 4.628 4.740 0.000 0.000 0.184 992 N C 2.012 177.482 175.510 -0.067 0.000 1.018 992 N CA 1.450 54.459 53.050 -0.070 0.000 0.858 992 N CB -0.460 38.001 38.487 -0.043 0.000 0.989 992 N HN 0.498 nan 8.380 nan 0.000 0.426 993 S N 0.617 116.324 115.700 0.013 0.000 2.368 993 S HA 0.010 4.480 4.470 0.000 0.000 0.225 993 S C 1.976 176.517 174.600 -0.100 0.000 1.030 993 S CA 0.635 58.861 58.200 0.043 0.000 0.999 993 S CB -0.201 63.163 63.200 0.274 0.000 0.844 993 S HN 0.226 nan 8.310 nan 0.000 0.459 994 I N 1.632 122.127 120.570 -0.125 0.000 2.226 994 I HA -0.130 4.040 4.170 0.000 0.000 0.245 994 I C 2.860 178.771 176.117 -0.343 0.000 1.100 994 I CA 1.087 62.235 61.300 -0.253 0.000 1.374 994 I CB -0.548 37.334 38.000 -0.196 0.000 1.057 994 I HN 0.401 nan 8.210 nan 0.000 0.413 995 A N 0.501 123.087 122.820 -0.390 0.000 1.902 995 A HA -0.241 4.079 4.320 0.000 0.000 0.217 995 A C 2.199 179.516 177.584 -0.445 0.000 1.181 995 A CA 1.819 53.420 52.037 -0.727 0.000 0.623 995 A CB -0.599 17.936 19.000 -0.775 0.000 0.818 995 A HN 0.450 nan 8.150 nan 0.000 0.443 996 E N -0.322 119.723 120.200 -0.259 0.000 2.106 996 E HA -0.073 4.277 4.350 0.000 0.000 0.192 996 E C 2.303 178.794 176.600 -0.181 0.000 0.984 996 E CA 0.881 57.183 56.400 -0.164 0.000 0.806 996 E CB -0.284 29.353 29.700 -0.106 0.000 0.750 996 E HN 0.627 nan 8.360 nan 0.000 0.458 997 A N 1.115 123.795 122.820 -0.234 0.000 1.902 997 A HA -0.185 4.135 4.320 0.000 0.000 0.217 997 A C 2.171 179.596 177.584 -0.265 0.000 1.181 997 A CA 1.135 53.021 52.037 -0.252 0.000 0.623 997 A CB -0.579 18.234 19.000 -0.313 0.000 0.818 997 A HN 0.141 nan 8.150 nan 0.000 0.443 998 I N 0.039 120.403 120.570 -0.344 0.000 2.179 998 I HA -0.310 3.860 4.170 0.000 0.000 0.242 998 I C 2.287 178.305 176.117 -0.166 0.000 1.088 998 I CA 1.686 62.770 61.300 -0.362 0.000 1.357 998 I CB -0.607 37.083 38.000 -0.517 0.000 1.051 998 I HN 0.455 nan 8.210 nan 0.000 0.409 999 N N 0.529 119.167 118.700 -0.103 0.000 2.069 999 N HA -0.203 4.537 4.740 0.000 0.000 0.191 999 N C 1.950 177.426 175.510 -0.057 0.000 1.031 999 N CA 1.125 54.154 53.050 -0.036 0.000 0.852 999 N CB -0.153 38.328 38.487 -0.010 0.000 1.018 999 N HN 0.284 nan 8.380 nan 0.000 0.423 1000 R N 0.595 121.045 120.500 -0.082 0.000 2.120 1000 R HA -0.090 4.251 4.340 0.000 0.000 0.234 1000 R C 2.547 178.805 176.300 -0.068 0.000 1.123 1000 R CA 1.528 57.584 56.100 -0.073 0.000 0.975 1000 R CB -0.304 29.943 30.300 -0.089 0.000 0.866 1000 R HN 0.344 nan 8.270 nan 0.000 0.446 1001 S N -0.755 114.893 115.700 -0.087 0.000 2.447 1001 S HA -0.020 4.450 4.470 0.000 0.000 0.233 1001 S C 1.680 176.261 174.600 -0.031 0.000 1.006 1001 S CA 0.909 59.069 58.200 -0.066 0.000 0.957 1001 S CB 0.063 63.209 63.200 -0.089 0.000 0.773 1001 S HN 0.532 nan 8.310 nan 0.000 0.507 1002 G N 0.819 109.601 108.800 -0.030 0.000 2.184 1002 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 1002 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 1002 G C 0.040 174.945 174.900 0.007 0.000 0.975 1002 G CA 0.480 45.573 45.100 -0.011 0.000 0.642 1002 G HN 0.584 nan 8.290 nan 0.000 0.536 1003 L N 1.608 122.846 121.223 0.024 0.000 2.461 1003 L HA 0.463 4.803 4.340 0.000 0.000 0.272 1003 L C 1.542 178.464 176.870 0.087 0.000 1.197 1003 L CA 0.217 55.101 54.840 0.073 0.000 0.836 1003 L CB 0.924 43.074 42.059 0.151 0.000 1.105 1003 L HN 0.454 nan 8.230 nan 0.000 0.477 1004 S N 1.402 117.116 115.700 0.023 0.000 2.645 1004 S HA 0.195 4.665 4.470 0.000 0.000 0.266 1004 S C 0.699 175.177 174.600 -0.203 0.000 1.258 1004 S CA -0.697 57.471 58.200 -0.053 0.000 0.990 1004 S CB 1.018 64.172 63.200 -0.076 0.000 0.967 1004 S HN 0.598 nan 8.310 nan 0.000 0.556 1005 K N 0.138 120.352 120.400 -0.310 0.000 2.515 1005 K HA 0.043 4.363 4.320 0.000 0.000 0.196 1005 K C 1.112 177.245 176.600 -0.777 0.000 1.038 1005 K CA 0.476 56.370 56.287 -0.654 0.000 0.967 1005 K CB -0.069 32.207 32.500 -0.372 0.000 0.780 1005 K HN 0.395 nan 8.250 nan 0.000 0.483 1006 R N 0.671 120.888 120.500 -0.473 0.000 2.359 1006 R HA 0.069 4.409 4.340 0.000 0.000 0.231 1006 R C 0.379 176.497 176.300 -0.303 0.000 0.913 1006 R CA 0.380 56.286 56.100 -0.324 0.000 1.075 1006 R CB 0.236 30.488 30.300 -0.081 0.000 1.087 1006 R HN 0.325 nan 8.270 nan 0.000 0.515 1007 E N -0.339 119.559 120.200 -0.502 0.000 2.630 1007 E HA 0.097 4.447 4.350 0.000 0.000 0.218 1007 E C -0.880 175.578 176.600 -0.236 0.000 0.977 1007 E CA -0.116 56.158 56.400 -0.210 0.000 1.038 1007 E CB 0.705 30.380 29.700 -0.042 0.000 1.051 1007 E HN 0.194 nan 8.360 nan 0.000 0.487 1008 Y N -1.987 117.926 120.300 -0.645 0.000 2.544 1008 Y HA 0.662 5.213 4.550 0.000 0.000 0.342 1008 Y C -1.299 173.986 175.900 -1.025 0.000 1.062 1008 Y CA -1.794 56.011 58.100 -0.491 0.000 1.023 1008 Y CB 0.867 39.238 38.460 -0.148 0.000 1.308 1008 Y HN -0.268 nan 8.280 nan 0.000 0.457 1009 F N 1.369 121.218 119.950 -0.168 0.000 2.588 1009 F HA 0.662 5.189 4.527 0.000 0.000 0.314 1009 F C -1.176 174.665 175.800 0.067 0.000 1.134 1009 F CA -1.183 56.592 58.000 -0.374 0.000 0.961 1009 F CB 2.493 40.886 39.000 -1.013 0.000 1.239 1009 F HN 0.431 nan 8.300 nan 0.000 0.448 1010 V N 3.663 123.813 119.914 0.393 0.000 2.443 1010 V HA 0.360 4.480 4.120 0.000 0.000 0.293 1010 V C -1.305 175.263 176.094 0.789 0.000 1.021 1010 V CA -0.677 61.968 62.300 0.574 0.000 0.848 1010 V CB 1.792 33.870 31.823 0.424 0.000 0.998 1010 V HN 0.559 nan 8.190 nan 0.000 0.424 1011 F N 5.154 125.537 119.950 0.722 0.000 2.359 1011 F HA 0.794 5.321 4.527 0.000 0.000 0.369 1011 F C 0.446 176.538 175.800 0.487 0.000 1.084 1011 F CA -0.976 57.439 58.000 0.692 0.000 1.096 1011 F CB 0.763 40.243 39.000 0.800 0.000 1.335 1011 F HN 0.566 nan 8.300 nan 0.000 0.457 1012 A N 3.767 126.978 122.820 0.652 0.000 2.286 1012 A HA 0.935 5.255 4.320 0.000 0.000 0.286 1012 A C -0.752 177.208 177.584 0.627 0.000 1.097 1012 A CA 0.135 52.516 52.037 0.574 0.000 0.821 1012 A CB 0.649 19.948 19.000 0.498 0.000 1.076 1012 A HN 1.189 nan 8.150 nan 0.000 0.490 1013 A N 0.160 123.290 122.820 0.518 0.000 2.604 1013 A HA 0.847 5.167 4.320 0.000 0.000 0.295 1013 A C -0.413 177.279 177.584 0.180 0.000 1.067 1013 A CA 0.195 52.369 52.037 0.229 0.000 0.683 1013 A CB 1.464 20.512 19.000 0.079 0.000 1.281 1013 A HN 1.694 nan 8.150 nan 0.000 0.407 1014 T N -0.822 113.644 114.554 -0.146 0.000 2.661 1014 T HA 0.656 5.006 4.350 0.000 0.000 0.305 1014 T C -0.155 174.418 174.700 -0.212 0.000 1.441 1014 T CA 0.241 62.363 62.100 0.037 0.000 0.999 1014 T CB 1.257 70.339 68.868 0.357 0.000 1.650 1014 T HN 1.864 nan 8.240 nan 0.000 0.489 1015 G N 0.580 109.420 108.800 0.067 0.000 2.410 1015 G HA2 0.469 4.429 3.960 0.000 0.000 0.330 1015 G HA3 0.469 4.429 3.960 0.000 0.000 0.330 1015 G C 1.177 176.020 174.900 -0.097 0.000 1.142 1015 G CA 0.286 45.353 45.100 -0.056 0.000 0.902 1015 G HN 0.972 nan 8.290 nan 0.000 0.491 1016 S N 0.063 115.628 115.700 -0.224 0.000 2.474 1016 S HA -0.034 4.436 4.470 0.000 0.000 0.235 1016 S C 0.958 175.408 174.600 -0.249 0.000 0.997 1016 S CA 1.073 59.077 58.200 -0.326 0.000 0.949 1016 S CB 0.111 63.125 63.200 -0.311 0.000 0.766 1016 S HN 0.492 nan 8.310 nan 0.000 0.517 1017 E N 1.321 121.441 120.200 -0.133 0.000 2.569 1017 E HA 0.246 4.596 4.350 0.000 0.000 0.205 1017 E C -0.808 175.820 176.600 0.047 0.000 1.006 1017 E CA -0.092 56.275 56.400 -0.056 0.000 0.985 1017 E CB 0.165 29.832 29.700 -0.055 0.000 1.060 1017 E HN 0.525 nan 8.360 nan 0.000 0.460 1018 D N 1.353 121.817 120.400 0.106 0.000 2.274 1018 D HA 0.083 4.723 4.640 0.000 0.000 0.239 1018 D C 1.763 178.216 176.300 0.255 0.000 1.104 1018 D CA -0.407 53.742 54.000 0.249 0.000 0.840 1018 D CB 1.080 42.077 40.800 0.330 0.000 1.100 1018 D HN 0.043 nan 8.370 nan 0.000 0.477 1019 I N 1.577 122.267 120.570 0.200 0.000 2.399 1019 I HA -0.263 3.907 4.170 0.000 0.000 0.254 1019 I C 1.768 178.006 176.117 0.201 0.000 1.146 1019 I CA 1.294 62.679 61.300 0.142 0.000 1.412 1019 I CB -0.415 37.602 38.000 0.028 0.000 1.076 1019 I HN 0.269 nan 8.210 nan 0.000 0.432 1020 A N 0.727 123.714 122.820 0.279 0.000 2.070 1020 A HA -0.242 4.078 4.320 0.000 0.000 0.220 1020 A C 2.276 180.051 177.584 0.318 0.000 1.159 1020 A CA 1.505 53.727 52.037 0.308 0.000 0.656 1020 A CB -1.157 18.080 19.000 0.396 0.000 0.800 1020 A HN 0.698 nan 8.150 nan 0.000 0.453 1021 Y N 0.792 121.228 120.300 0.226 0.000 2.193 1021 Y HA -0.207 4.344 4.550 0.000 0.000 0.285 1021 Y C 2.539 178.537 175.900 0.164 0.000 1.166 1021 Y CA 1.258 59.495 58.100 0.228 0.000 1.181 1021 Y CB -0.426 38.132 38.460 0.163 0.000 0.976 1021 Y HN 0.340 nan 8.280 nan 0.000 0.520 1022 A N 0.410 123.380 122.820 0.251 0.000 1.917 1022 A HA -0.248 4.072 4.320 0.000 0.000 0.219 1022 A C 2.025 179.615 177.584 0.010 0.000 1.182 1022 A CA 2.197 54.313 52.037 0.132 0.000 0.633 1022 A CB -0.615 18.460 19.000 0.125 0.000 0.819 1022 A HN 0.616 nan 8.150 nan 0.000 0.448 1023 N N -1.595 117.125 118.700 0.033 0.000 2.368 1023 N HA 0.150 4.891 4.740 0.000 0.000 0.178 1023 N C 1.700 177.184 175.510 -0.045 0.000 1.076 1023 N CA 0.632 53.682 53.050 -0.000 0.000 0.889 1023 N CB -0.137 38.382 38.487 0.053 0.000 1.040 1023 N HN 0.489 nan 8.380 nan 0.000 0.463 1024 M N 0.598 120.182 119.600 -0.026 0.000 2.099 1024 M HA -0.116 4.365 4.480 0.000 0.000 0.262 1024 M C 1.840 177.937 176.300 -0.338 0.000 1.067 1024 M CA 1.290 56.518 55.300 -0.120 0.000 1.124 1024 M CB -0.318 32.288 32.600 0.011 0.000 1.353 1024 M HN 0.022 nan 8.290 nan 0.000 0.410 1025 N N 0.253 118.716 118.700 -0.395 0.000 2.069 1025 N HA -0.115 4.625 4.740 0.000 0.000 0.191 1025 N C -1.074 174.269 175.510 -0.279 0.000 1.031 1025 N CA 1.697 54.489 53.050 -0.430 0.000 0.852 1025 N CB -0.972 37.068 38.487 -0.744 0.000 1.018 1025 N HN 0.064 nan 8.380 nan 0.000 0.423 1026 P HA -0.160 nan 4.420 nan 0.000 0.216 1026 P C 1.141 178.348 177.300 -0.155 0.000 1.150 1026 P CA 1.200 64.211 63.100 -0.148 0.000 0.837 1026 P CB -0.083 31.547 31.700 -0.116 0.000 0.786 1027 Q N -0.511 119.174 119.800 -0.193 0.000 2.079 1027 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 1027 Q C 1.938 177.823 176.000 -0.192 0.000 0.974 1027 Q CA 1.378 57.054 55.803 -0.212 0.000 0.840 1027 Q CB -0.380 28.185 28.738 -0.289 0.000 0.898 1027 Q HN 0.073 nan 8.270 nan 0.000 0.430 1028 I N 1.463 121.890 120.570 -0.238 0.000 2.208 1028 I HA -0.244 3.926 4.170 0.000 0.000 0.245 1028 I C 2.246 178.339 176.117 -0.039 0.000 1.097 1028 I CA 1.358 62.576 61.300 -0.136 0.000 1.363 1028 I CB -1.233 36.464 38.000 -0.506 0.000 1.051 1028 I HN 0.312 nan 8.210 nan 0.000 0.413 1029 E N 0.919 121.054 120.200 -0.107 0.000 2.077 1029 E HA -0.156 4.194 4.350 0.000 0.000 0.193 1029 E C 2.323 178.909 176.600 -0.024 0.000 0.989 1029 E CA 1.456 57.814 56.400 -0.069 0.000 0.800 1029 E CB -0.228 29.424 29.700 -0.080 0.000 0.746 1029 E HN 0.469 nan 8.360 nan 0.000 0.452 1030 A N 0.839 123.634 122.820 -0.042 0.000 1.933 1030 A HA -0.146 4.175 4.320 0.000 0.000 0.218 1030 A C 2.267 179.858 177.584 0.012 0.000 1.175 1030 A CA 1.529 53.550 52.037 -0.026 0.000 0.628 1030 A CB -0.477 18.488 19.000 -0.058 0.000 0.814 1030 A HN 0.174 nan 8.150 nan 0.000 0.444 1031 M N -0.841 118.762 119.600 0.004 0.000 2.229 1031 M HA -0.127 4.353 4.480 0.000 0.000 0.264 1031 M C 2.006 178.418 176.300 0.187 0.000 1.063 1031 M CA 1.480 56.780 55.300 -0.001 0.000 1.114 1031 M CB -0.269 32.130 32.600 -0.336 0.000 1.387 1031 M HN 0.294 nan 8.290 nan 0.000 0.420 1032 K N 0.462 121.030 120.400 0.280 0.000 2.147 1032 K HA -0.081 4.239 4.320 0.000 0.000 0.205 1032 K C 1.927 178.659 176.600 0.221 0.000 1.049 1032 K CA 1.396 57.875 56.287 0.320 0.000 0.936 1032 K CB -0.233 32.332 32.500 0.108 0.000 0.722 1032 K HN 0.302 nan 8.250 nan 0.000 0.446 1033 A N 0.977 123.883 122.820 0.143 0.000 2.168 1033 A HA 0.035 4.356 4.320 0.000 0.000 0.215 1033 A C 0.784 178.450 177.584 0.136 0.000 1.152 1033 A CA 0.370 52.472 52.037 0.108 0.000 0.716 1033 A CB -0.313 18.723 19.000 0.060 0.000 0.794 1033 A HN 0.104 nan 8.150 nan 0.000 0.465 1034 L N 0.324 121.665 121.223 0.197 0.000 2.397 1034 L HA 0.184 4.524 4.340 0.000 0.000 0.271 1034 L C -1.062 175.942 176.870 0.225 0.000 1.148 1034 L CA -1.675 53.309 54.840 0.241 0.000 0.825 1034 L CB 0.647 42.891 42.059 0.308 0.000 1.117 1034 L HN 0.092 nan 8.230 nan 0.000 0.456 1035 P HA -0.127 nan 4.420 nan 0.000 0.226 1035 P C 0.824 178.062 177.300 -0.103 0.000 1.153 1035 P CA 1.247 64.338 63.100 -0.016 0.000 0.777 1035 P CB 0.059 31.680 31.700 -0.131 0.000 0.794 1036 H N -1.347 117.647 119.070 -0.127 0.000 2.521 1036 H HA 0.109 4.665 4.556 0.000 0.000 0.286 1036 H C 0.218 175.236 175.328 -0.516 0.000 1.034 1036 H CA 0.666 56.511 56.048 -0.339 0.000 1.278 1036 H CB -0.613 28.811 29.762 -0.563 0.000 1.386 1036 H HN 0.155 nan 8.280 nan 0.000 0.567 1037 F N 0.454 120.494 119.950 0.150 0.000 2.507 1037 F HA 0.304 4.831 4.527 0.000 0.000 0.325 1037 F C -0.579 175.339 175.800 0.197 0.000 1.116 1037 F CA -1.365 56.716 58.000 0.135 0.000 0.930 1037 F CB 1.657 40.687 39.000 0.050 0.000 1.146 1037 F HN -0.159 nan 8.300 nan 0.000 0.447 1038 D N 2.320 122.944 120.400 0.374 0.000 2.414 1038 D HA 0.100 4.740 4.640 0.000 0.000 0.232 1038 D C -1.063 175.480 176.300 0.406 0.000 1.070 1038 D CA -0.272 53.912 54.000 0.307 0.000 0.839 1038 D CB 0.930 41.828 40.800 0.163 0.000 1.079 1038 D HN 0.385 nan 8.370 nan 0.000 0.521 1039 Y N 2.488 122.976 120.300 0.313 0.000 2.480 1039 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 1039 Y C 0.199 176.235 175.900 0.228 0.000 1.031 1039 Y CA 0.550 58.814 58.100 0.273 0.000 1.295 1039 Y CB 0.603 39.163 38.460 0.167 0.000 1.162 1039 Y HN 0.282 nan 8.280 nan 0.000 0.523 1040 T N 2.329 116.777 114.554 -0.177 0.000 3.121 1040 T HA 0.107 4.458 4.350 0.000 0.000 0.377 1040 T C 0.247 174.826 174.700 -0.200 0.000 1.820 1040 T CA -0.154 61.878 62.100 -0.113 0.000 1.098 1040 T CB -0.230 68.659 68.868 0.034 0.000 1.681 1040 T HN 0.567 nan 8.240 nan 0.000 0.492 1041 S N 1.529 116.869 115.700 -0.600 0.000 2.562 1041 S HA 0.132 4.603 4.470 0.000 0.000 0.221 1041 S C 0.523 174.866 174.600 -0.428 0.000 0.975 1041 S CA 0.299 57.975 58.200 -0.874 0.000 0.918 1041 S CB -0.076 62.210 63.200 -1.525 0.000 0.772 1041 S HN 0.701 nan 8.310 nan 0.000 0.531 1042 D N 1.335 121.617 120.400 -0.197 0.000 2.435 1042 D HA 0.145 4.785 4.640 0.000 0.000 0.230 1042 D C -0.209 175.957 176.300 -0.224 0.000 1.215 1042 D CA -0.788 53.070 54.000 -0.236 0.000 0.947 1042 D CB -0.274 40.461 40.800 -0.109 0.000 1.048 1042 D HN 0.097 nan 8.370 nan 0.000 0.512 1043 F N 1.293 120.874 119.950 -0.615 0.000 2.771 1043 F HA -0.062 4.466 4.527 0.000 0.000 0.299 1043 F C 2.504 178.156 175.800 -0.246 0.000 1.177 1043 F CA 0.218 58.081 58.000 -0.229 0.000 1.450 1043 F CB -0.934 38.086 39.000 0.034 0.000 1.114 1043 F HN 0.353 nan 8.300 nan 0.000 0.587 1044 S N -1.161 114.320 115.700 -0.366 0.000 2.522 1044 S HA -0.020 4.450 4.470 0.000 0.000 0.227 1044 S C 1.595 176.227 174.600 0.053 0.000 0.986 1044 S CA 0.447 58.642 58.200 -0.008 0.000 0.929 1044 S CB -0.060 63.192 63.200 0.087 0.000 0.769 1044 S HN 0.390 nan 8.310 nan 0.000 0.529 1045 K N -0.015 120.410 120.400 0.041 0.000 2.424 1045 K HA 0.369 4.689 4.320 0.000 0.000 0.198 1045 K C 0.989 177.649 176.600 0.101 0.000 1.190 1045 K CA 0.495 56.822 56.287 0.066 0.000 0.935 1045 K CB 0.992 33.519 32.500 0.046 0.000 1.087 1045 K HN 0.392 nan 8.250 nan 0.000 0.524 1046 G N 1.022 109.923 108.800 0.169 0.000 2.870 1046 G HA2 0.195 4.155 3.960 0.000 0.000 0.299 1046 G HA3 0.195 4.155 3.960 0.000 0.000 0.299 1046 G C -1.033 174.024 174.900 0.262 0.000 1.324 1046 G CA -0.399 44.812 45.100 0.185 0.000 0.808 1046 G HN 0.146 nan 8.290 nan 0.000 0.535 1047 N N -1.808 117.025 118.700 0.222 0.000 2.162 1047 N HA 0.237 4.977 4.740 0.000 0.000 0.232 1047 N C -1.043 174.616 175.510 0.249 0.000 1.361 1047 N CA -0.235 52.795 53.050 -0.033 0.000 0.786 1047 N CB 0.672 38.839 38.487 -0.534 0.000 1.290 1047 N HN 0.375 nan 8.380 nan 0.000 0.505 1048 F N 1.210 121.336 119.950 0.294 0.000 2.605 1048 F HA 0.646 5.173 4.527 0.000 0.000 0.320 1048 F C -2.155 173.692 175.800 0.078 0.000 1.159 1048 F CA -1.346 56.805 58.000 0.251 0.000 0.999 1048 F CB 1.134 40.278 39.000 0.240 0.000 1.258 1048 F HN 0.002 nan 8.300 nan 0.000 0.464 1049 Y N 6.020 126.130 120.300 -0.317 0.000 2.571 1049 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 1049 Y C -2.288 173.382 175.900 -0.383 0.000 1.076 1049 Y CA -1.685 55.942 58.100 -0.788 0.000 1.029 1049 Y CB 1.738 39.661 38.460 -0.895 0.000 1.308 1049 Y HN 0.455 nan 8.280 nan 0.000 0.461 1050 F N 6.901 126.304 119.950 -0.912 0.000 2.610 1050 F HA 0.473 5.000 4.527 0.000 0.000 0.355 1050 F C -1.935 173.487 175.800 -0.630 0.000 1.140 1050 F CA -1.399 56.302 58.000 -0.499 0.000 1.037 1050 F CB 0.784 39.619 39.000 -0.274 0.000 1.287 1050 F HN 0.478 nan 8.300 nan 0.000 0.457 1051 L N 7.032 127.998 121.223 -0.429 0.000 2.281 1051 L HA 0.650 4.990 4.340 0.000 0.000 0.285 1051 L C -1.283 175.250 176.870 -0.562 0.000 1.074 1051 L CA -0.339 54.299 54.840 -0.338 0.000 0.817 1051 L CB 0.818 42.963 42.059 0.142 0.000 1.168 1051 L HN 0.389 nan 8.230 nan 0.000 0.434 1052 V N 5.575 125.166 119.914 -0.539 0.000 2.378 1052 V HA 0.508 4.628 4.120 0.000 0.000 0.288 1052 V C 0.352 176.231 176.094 -0.359 0.000 1.016 1052 V CA -0.594 61.396 62.300 -0.517 0.000 0.840 1052 V CB 1.331 32.868 31.823 -0.476 0.000 0.994 1052 V HN 0.883 nan 8.190 nan 0.000 0.431 1053 A N 7.670 130.212 122.820 -0.464 0.000 2.302 1053 A HA 0.690 5.010 4.320 0.000 0.000 0.295 1053 A C -2.504 174.851 177.584 -0.382 0.000 1.235 1053 A CA -1.480 50.223 52.037 -0.555 0.000 0.876 1053 A CB 0.069 18.434 19.000 -1.059 0.000 1.133 1053 A HN 0.617 nan 8.150 nan 0.000 0.533 1054 P HA 0.231 nan 4.420 nan 0.000 0.262 1054 P C 1.136 178.336 177.300 -0.168 0.000 1.199 1054 P CA 1.811 64.822 63.100 -0.149 0.000 0.763 1054 P CB 0.741 32.413 31.700 -0.048 0.000 0.790 1055 G N 2.413 111.105 108.800 -0.179 0.000 2.205 1055 G HA2 -0.228 3.732 3.960 0.000 0.000 0.261 1055 G HA3 -0.228 3.732 3.960 0.000 0.000 0.261 1055 G C 0.450 175.174 174.900 -0.295 0.000 0.980 1055 G CA 0.029 45.030 45.100 -0.165 0.000 0.632 1055 G HN 0.847 nan 8.290 nan 0.000 0.533 1056 A N 0.552 123.091 122.820 -0.468 0.000 2.388 1056 A HA 0.741 5.061 4.320 0.000 0.000 0.257 1056 A C 0.874 178.245 177.584 -0.355 0.000 1.095 1056 A CA 1.226 52.743 52.037 -0.865 0.000 0.791 1056 A CB 0.381 18.898 19.000 -0.805 0.000 1.029 1056 A HN 1.655 nan 8.150 nan 0.000 0.489 1057 T N -0.868 113.575 114.554 -0.184 0.000 2.922 1057 T HA 0.428 4.779 4.350 0.000 0.000 0.281 1057 T C -0.029 174.906 174.700 0.392 0.000 1.005 1057 T CA -0.369 61.845 62.100 0.191 0.000 0.982 1057 T CB 0.567 69.596 68.868 0.269 0.000 1.158 1057 T HN 0.637 nan 8.240 nan 0.000 0.566 1058 H N 0.179 119.443 119.070 0.324 0.000 3.216 1058 H HA 0.409 4.965 4.556 0.000 0.000 0.263 1058 H C -1.439 174.197 175.328 0.513 0.000 1.601 1058 H CA -0.028 56.263 56.048 0.405 0.000 1.509 1058 H CB -0.428 29.527 29.762 0.321 0.000 1.759 1058 H HN 0.572 nan 8.280 nan 0.000 0.533 1059 W N 4.885 126.231 121.300 0.077 0.000 3.573 1059 W HA 0.143 4.803 4.660 0.000 0.000 0.306 1059 W C -0.993 175.366 176.519 -0.267 0.000 1.227 1059 W CA -1.867 55.489 57.345 0.018 0.000 1.212 1059 W CB 0.031 29.581 29.460 0.150 0.000 1.331 1059 W HN 0.505 nan 8.180 nan 0.000 0.524 1060 W N 3.120 124.044 121.300 -0.627 0.000 2.341 1060 W HA -0.061 4.599 4.660 0.000 0.000 0.283 1060 W C 2.264 178.087 176.519 -1.159 0.000 1.215 1060 W CA 2.030 58.847 57.345 -0.880 0.000 1.211 1060 W CB -0.281 28.846 29.460 -0.555 0.000 1.131 1060 W HN 0.714 nan 8.180 nan 0.000 0.552 1061 G N -0.910 106.710 108.800 -1.966 0.000 2.442 1061 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 1061 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 1061 G C 0.963 175.185 174.900 -1.130 0.000 1.141 1061 G CA 1.178 44.975 45.100 -2.170 0.000 0.763 1061 G HN 0.290 nan 8.290 nan 0.000 0.554 1062 Y N -0.182 119.735 120.300 -0.638 0.000 2.301 1062 Y HA 0.128 4.678 4.550 0.000 0.000 0.295 1062 Y C 2.921 178.378 175.900 -0.737 0.000 1.119 1062 Y CA 0.161 58.074 58.100 -0.313 0.000 1.162 1062 Y CB -0.474 37.888 38.460 -0.162 0.000 1.046 1062 Y HN 0.013 nan 8.280 nan 0.000 0.538 1063 V N 1.955 121.387 119.914 -0.803 0.000 2.490 1063 V HA -0.318 3.802 4.120 0.000 0.000 0.250 1063 V C 2.390 178.168 176.094 -0.528 0.000 1.061 1063 V CA 2.199 63.858 62.300 -1.067 0.000 1.064 1063 V CB -0.786 30.294 31.823 -1.240 0.000 0.670 1063 V HN 0.450 nan 8.190 nan 0.000 0.461 1064 R N -0.155 120.157 120.500 -0.313 0.000 2.127 1064 R HA -0.217 4.124 4.340 0.000 0.000 0.238 1064 R C 2.041 178.210 176.300 -0.217 0.000 1.134 1064 R CA 2.054 58.029 56.100 -0.207 0.000 0.975 1064 R CB -0.893 29.198 30.300 -0.348 0.000 0.865 1064 R HN 0.539 nan 8.270 nan 0.000 0.447 1065 H N -0.159 118.886 119.070 -0.041 0.000 2.462 1065 H HA -0.058 4.498 4.556 0.000 0.000 0.292 1065 H C 1.638 177.174 175.328 0.346 0.000 1.049 1065 H CA 1.164 57.313 56.048 0.167 0.000 1.334 1065 H CB -0.176 29.736 29.762 0.249 0.000 1.404 1065 H HN 0.272 nan 8.280 nan 0.000 0.544 1066 Y N 0.692 121.168 120.300 0.293 0.000 2.242 1066 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 1066 Y C 2.689 178.606 175.900 0.029 0.000 1.137 1066 Y CA 0.019 58.235 58.100 0.193 0.000 1.181 1066 Y CB -0.900 37.648 38.460 0.146 0.000 0.989 1066 Y HN 0.120 nan 8.280 nan 0.000 0.527 1067 I N -1.367 119.299 120.570 0.159 0.000 2.252 1067 I HA -0.336 3.834 4.170 0.000 0.000 0.245 1067 I C 2.338 178.436 176.117 -0.032 0.000 1.102 1067 I CA 1.474 62.780 61.300 0.009 0.000 1.385 1067 I CB -0.621 37.425 38.000 0.077 0.000 1.064 1067 I HN 0.096 nan 8.210 nan 0.000 0.414 1068 Y N 2.198 122.478 120.300 -0.034 0.000 2.151 1068 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 1068 Y C 2.065 177.943 175.900 -0.038 0.000 1.166 1068 Y CA 1.838 59.927 58.100 -0.018 0.000 1.163 1068 Y CB -0.412 38.081 38.460 0.055 0.000 0.974 1068 Y HN 0.218 nan 8.280 nan 0.000 0.511 1069 D N -0.415 119.909 120.400 -0.126 0.000 2.162 1069 D HA -0.030 4.611 4.640 0.000 0.000 0.203 1069 D C 2.165 178.264 176.300 -0.334 0.000 0.967 1069 D CA 1.442 55.316 54.000 -0.210 0.000 0.840 1069 D CB -0.398 40.422 40.800 0.033 0.000 0.972 1069 D HN 0.454 nan 8.370 nan 0.000 0.482 1070 A N 0.250 122.729 122.820 -0.569 0.000 1.956 1070 A HA 0.043 4.363 4.320 0.000 0.000 0.212 1070 A C 1.994 178.978 177.584 -1.000 0.000 1.188 1070 A CA 0.226 51.545 52.037 -1.197 0.000 0.675 1070 A CB -0.494 17.550 19.000 -1.594 0.000 0.845 1070 A HN 0.166 nan 8.150 nan 0.000 0.455 1071 L N 0.579 121.296 121.223 -0.843 0.000 2.079 1071 L HA -0.020 4.320 4.340 0.000 0.000 0.210 1071 L C -1.076 175.405 176.870 -0.648 0.000 1.081 1071 L CA 1.993 56.276 54.840 -0.928 0.000 0.752 1071 L CB -1.045 40.611 42.059 -0.672 0.000 0.896 1071 L HN 0.156 nan 8.230 nan 0.000 0.433 1072 P HA -0.164 nan 4.420 nan 0.000 0.225 1072 P C 0.763 177.507 177.300 -0.926 0.000 1.148 1072 P CA 1.318 64.042 63.100 -0.628 0.000 0.779 1072 P CB -0.127 31.230 31.700 -0.572 0.000 0.780 1073 Y N -2.573 117.353 120.300 -0.623 0.000 2.544 1073 Y HA 0.084 4.634 4.550 0.000 0.000 0.286 1073 Y C 1.002 176.972 175.900 0.117 0.000 1.141 1073 Y CA 0.161 58.154 58.100 -0.178 0.000 1.299 1073 Y CB -0.308 38.190 38.460 0.062 0.000 1.030 1073 Y HN -0.160 nan 8.280 nan 0.000 0.543 1074 F N -0.459 119.183 119.950 -0.514 0.000 2.379 1074 F HA 0.275 4.802 4.527 0.000 0.000 0.332 1074 F C 0.186 175.131 175.800 -1.424 0.000 1.096 1074 F CA -1.807 55.477 58.000 -1.193 0.000 1.105 1074 F CB 0.243 38.183 39.000 -1.767 0.000 1.189 1074 F HN -0.034 nan 8.300 nan 0.000 0.515 1075 F N 0.244 119.417 119.950 -1.296 0.000 2.844 1075 F HA -0.244 4.283 4.527 0.000 0.000 0.288 1075 F C 1.144 176.662 175.800 -0.470 0.000 0.732 1075 F CA 0.141 57.680 58.000 -0.767 0.000 1.378 1075 F CB -2.322 36.407 39.000 -0.452 0.000 1.597 1075 F HN 0.624 nan 8.300 nan 0.000 0.376 1076 H N -1.044 118.092 119.070 0.110 0.000 2.648 1076 H HA 0.214 4.770 4.556 0.000 0.000 0.265 1076 H C 0.776 176.258 175.328 0.257 0.000 0.961 1076 H CA 0.376 56.559 56.048 0.224 0.000 1.185 1076 H CB 0.469 30.347 29.762 0.194 0.000 1.449 1076 H HN 0.209 nan 8.280 nan 0.000 0.523 1077 E N 1.756 122.129 120.200 0.289 0.000 2.259 1077 E HA 0.114 4.464 4.350 0.000 0.000 0.281 1077 E C 0.957 177.647 176.600 0.151 0.000 1.037 1077 E CA -0.277 56.255 56.400 0.220 0.000 0.854 1077 E CB 1.334 31.104 29.700 0.116 0.000 1.051 1077 E HN 0.258 nan 8.360 nan 0.000 0.409 1078 L N 1.269 122.557 121.223 0.107 0.000 4.040 1078 L HA -0.291 4.050 4.340 0.000 0.000 0.410 1078 L C 0.839 177.656 176.870 -0.088 0.000 1.187 1078 L CA 0.629 55.472 54.840 0.005 0.000 0.956 1078 L CB -1.651 40.410 42.059 0.004 0.000 2.022 1078 L HN 0.604 nan 8.230 nan 0.000 0.897 1079 E N -0.723 119.475 120.200 -0.004 0.000 2.371 1079 E HA 0.129 4.479 4.350 0.000 0.000 0.257 1079 E C 0.668 177.110 176.600 -0.264 0.000 1.134 1079 E CA -0.551 55.820 56.400 -0.049 0.000 0.919 1079 E CB 0.613 30.401 29.700 0.148 0.000 1.025 1079 E HN 0.268 nan 8.360 nan 0.000 0.438 1080 H N -0.091 118.940 119.070 -0.064 0.000 2.562 1080 H HA 0.084 4.640 4.556 0.000 0.000 0.267 1080 H C 0.202 175.416 175.328 -0.189 0.000 0.959 1080 H CA 0.271 56.244 56.048 -0.124 0.000 1.204 1080 H CB 0.183 29.860 29.762 -0.141 0.000 1.430 1080 H HN 0.446 nan 8.280 nan 0.000 0.545 1081 H N 0.226 119.258 119.070 -0.063 0.000 2.505 1081 H HA 0.063 4.620 4.556 0.000 0.000 0.355 1081 H C -0.102 175.107 175.328 -0.199 0.000 1.179 1081 H CA -0.152 55.774 56.048 -0.202 0.000 1.343 1081 H CB 1.175 30.613 29.762 -0.540 0.000 1.501 1081 H HN 0.308 nan 8.280 nan 0.000 0.569 1082 H N 2.000 121.040 119.070 -0.050 0.000 2.872 1082 H HA 0.202 4.758 4.556 0.000 0.000 0.273 1082 H C -0.592 174.772 175.328 0.060 0.000 1.205 1082 H CA -0.253 55.799 56.048 0.006 0.000 1.342 1082 H CB -0.288 29.491 29.762 0.030 0.000 1.469 1082 H HN 0.550 nan 8.280 nan 0.000 0.487 1083 H N 3.040 122.242 119.070 0.220 0.000 2.622 1083 H HA 0.228 4.785 4.556 0.000 0.000 0.363 1083 H C -0.628 174.682 175.328 -0.029 0.000 1.151 1083 H CA -1.030 54.968 56.048 -0.085 0.000 1.184 1083 H CB 1.701 31.330 29.762 -0.222 0.000 1.643 1083 H HN 0.686 nan 8.280 nan 0.000 0.531 1084 H N 2.347 121.273 119.070 -0.239 0.000 2.638 1084 H HA 0.223 4.779 4.556 0.000 0.000 0.303 1084 H C -0.308 174.796 175.328 -0.373 0.000 1.034 1084 H CA -0.796 55.132 56.048 -0.201 0.000 1.225 1084 H CB 0.741 30.445 29.762 -0.097 0.000 1.394 1084 H HN 0.502 nan 8.280 nan 0.000 0.477 1085 H N 0.000 119.108 119.070 0.064 0.000 2.539 1085 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1085 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 1085 H CB 0.000 29.532 29.762 -0.383 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496