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 1wb5_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 0.000 174.594 174.600 -0.011 0.000 1.055 803 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 803 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 804 F N 5.211 125.084 119.950 -0.129 0.000 2.538 804 F HA 0.600 5.127 4.527 0.000 0.000 0.371 804 F C -0.052 175.631 175.800 -0.195 0.000 1.087 804 F CA 0.297 58.156 58.000 -0.234 0.000 1.250 804 F CB 0.551 39.284 39.000 -0.444 0.000 1.110 804 F HN -0.027 nan 8.300 nan 0.000 0.570 805 K N 6.524 126.215 120.400 -1.182 0.000 2.397 805 K HA 0.198 4.518 4.320 0.000 0.000 0.253 805 K C -1.304 174.494 176.600 -1.337 0.000 0.932 805 K CA -0.777 54.932 56.287 -0.964 0.000 0.795 805 K CB 1.474 33.724 32.500 -0.417 0.000 1.159 805 K HN 0.508 nan 8.250 nan 0.000 0.424 806 Y N 1.473 121.222 120.300 -0.920 0.000 2.610 806 Y HA -0.023 4.527 4.550 0.000 0.000 0.332 806 Y C 1.006 176.756 175.900 -0.251 0.000 1.201 806 Y CA 0.676 58.450 58.100 -0.544 0.000 1.465 806 Y CB 0.362 38.724 38.460 -0.164 0.000 1.283 806 Y HN 0.412 nan 8.280 nan 0.000 0.563 807 E N 0.141 120.413 120.200 0.120 0.000 2.222 807 E HA 0.260 4.610 4.350 0.000 0.000 0.267 807 E C 0.328 176.945 176.600 0.029 0.000 0.963 807 E CA -0.170 56.269 56.400 0.066 0.000 0.837 807 E CB 1.302 31.036 29.700 0.057 0.000 1.183 807 E HN 0.645 nan 8.360 nan 0.000 0.403 808 S N 0.204 115.886 115.700 -0.030 0.000 2.501 808 S HA 0.160 4.630 4.470 0.000 0.000 0.220 808 S C 0.882 175.383 174.600 -0.166 0.000 0.997 808 S CA 0.108 58.260 58.200 -0.080 0.000 0.919 808 S CB 0.386 63.578 63.200 -0.013 0.000 0.778 808 S HN 0.447 nan 8.310 nan 0.000 0.523 809 A N 1.280 124.020 122.820 -0.134 0.000 3.370 809 A HA 0.626 4.946 4.320 0.000 0.000 0.295 809 A C -0.241 177.307 177.584 -0.060 0.000 1.030 809 A CA -0.480 51.511 52.037 -0.076 0.000 0.883 809 A CB 0.373 19.444 19.000 0.119 0.000 1.191 809 A HN 0.367 nan 8.150 nan 0.000 0.507 810 V N 1.657 121.404 119.914 -0.278 0.000 2.788 810 V HA 0.137 4.257 4.120 0.000 0.000 0.307 810 V C -0.149 176.003 176.094 0.097 0.000 1.069 810 V CA 0.595 62.846 62.300 -0.081 0.000 1.173 810 V CB 0.926 32.648 31.823 -0.168 0.000 0.925 810 V HN 0.750 nan 8.190 nan 0.000 0.492 811 Q N 4.398 124.261 119.800 0.104 0.000 2.226 811 Q HA 0.268 4.608 4.340 0.000 0.000 0.256 811 Q C -0.723 175.375 176.000 0.164 0.000 0.962 811 Q CA -0.641 55.244 55.803 0.137 0.000 0.887 811 Q CB 1.684 30.479 28.738 0.094 0.000 1.282 811 Q HN 0.810 nan 8.270 nan 0.000 0.449 812 Y N 1.775 122.117 120.300 0.070 0.000 2.620 812 Y HA 0.056 4.606 4.550 0.000 0.000 0.330 812 Y C -0.269 175.685 175.900 0.090 0.000 1.186 812 Y CA 0.669 58.824 58.100 0.092 0.000 1.467 812 Y CB 0.423 38.925 38.460 0.070 0.000 1.262 812 Y HN 0.497 nan 8.280 nan 0.000 0.550 813 R N 8.563 128.721 120.500 -0.570 0.000 2.512 813 R HA 0.398 4.738 4.340 0.000 0.000 0.291 813 R C -3.161 172.802 176.300 -0.562 0.000 1.097 813 R CA -2.057 53.735 56.100 -0.512 0.000 0.940 813 R CB 1.625 31.826 30.300 -0.164 0.000 1.198 813 R HN 0.432 nan 8.270 nan 0.000 0.429 814 P HA 0.080 nan 4.420 nan 0.000 0.272 814 P C -0.543 176.560 177.300 -0.329 0.000 1.223 814 P CA -0.176 62.543 63.100 -0.634 0.000 0.784 814 P CB 0.825 32.024 31.700 -0.834 0.000 0.923 815 A N 4.342 127.012 122.820 -0.251 0.000 2.520 815 A HA 0.303 4.623 4.320 0.000 0.000 0.235 815 A C -1.947 175.328 177.584 -0.515 0.000 1.065 815 A CA -0.816 50.781 52.037 -0.732 0.000 0.764 815 A CB -1.649 16.823 19.000 -0.880 0.000 1.002 815 A HN 0.426 nan 8.150 nan 0.000 0.502 816 P HA 0.014 nan 4.420 nan 0.000 0.267 816 P C 0.044 177.236 177.300 -0.180 0.000 1.201 816 P CA -0.081 62.801 63.100 -0.363 0.000 0.775 816 P CB 0.433 31.913 31.700 -0.367 0.000 0.854 817 D N 0.597 120.944 120.400 -0.089 0.000 2.182 817 D HA -0.153 4.487 4.640 0.000 0.000 0.201 817 D C 1.738 178.045 176.300 0.012 0.000 0.986 817 D CA 1.812 55.797 54.000 -0.024 0.000 0.847 817 D CB -0.650 40.139 40.800 -0.018 0.000 0.942 817 D HN 0.448 nan 8.370 nan 0.000 0.467 818 S N -0.062 115.644 115.700 0.011 0.000 2.442 818 S HA -0.191 4.279 4.470 0.000 0.000 0.236 818 S C 1.859 176.475 174.600 0.027 0.000 1.007 818 S CA 0.415 58.615 58.200 0.000 0.000 0.965 818 S CB -0.601 62.578 63.200 -0.036 0.000 0.773 818 S HN 0.170 nan 8.310 nan 0.000 0.504 819 Y N 1.684 121.899 120.300 -0.142 0.000 2.571 819 Y HA 0.296 4.846 4.550 0.000 0.000 0.294 819 Y C 1.801 177.763 175.900 0.104 0.000 1.141 819 Y CA -0.384 57.721 58.100 0.007 0.000 1.308 819 Y CB -0.546 37.854 38.460 -0.100 0.000 1.002 819 Y HN 0.303 nan 8.280 nan 0.000 0.551 820 L N -0.583 120.733 121.223 0.155 0.000 2.558 820 L HA 0.022 4.362 4.340 0.000 0.000 0.225 820 L C 0.177 177.084 176.870 0.061 0.000 1.128 820 L CA 0.128 55.009 54.840 0.068 0.000 0.868 820 L CB -0.241 41.833 42.059 0.024 0.000 1.006 820 L HN 0.030 nan 8.230 nan 0.000 0.454 821 N N -0.110 118.651 118.700 0.102 0.000 2.472 821 N HA 0.335 5.075 4.740 0.000 0.000 0.289 821 N C -2.475 173.134 175.510 0.164 0.000 1.156 821 N CA -1.871 51.230 53.050 0.084 0.000 0.940 821 N CB 0.704 39.216 38.487 0.042 0.000 1.200 821 N HN -0.279 nan 8.380 nan 0.000 0.511 822 P HA -0.013 nan 4.420 nan 0.000 0.265 822 P C -0.168 177.193 177.300 0.102 0.000 1.193 822 P CA -0.086 63.029 63.100 0.025 0.000 0.765 822 P CB 0.414 32.108 31.700 -0.010 0.000 0.823 823 C N 6.708 125.988 119.300 -0.033 0.000 2.365 823 C HA 0.415 4.875 4.460 0.000 0.000 0.351 823 C C -0.819 174.138 174.990 -0.054 0.000 1.240 823 C CA -2.038 57.086 59.018 0.176 0.000 2.062 823 C CB 0.284 27.685 27.740 -0.565 0.000 2.387 823 C HN 0.565 nan 8.230 nan 0.000 0.537 824 P HA -0.088 nan 4.420 nan 0.000 0.222 824 P C 0.120 177.254 177.300 -0.277 0.000 1.147 824 P CA 1.278 64.302 63.100 -0.125 0.000 0.790 824 P CB 0.021 31.661 31.700 -0.099 0.000 0.780 825 Q N 0.368 119.897 119.800 -0.451 0.000 3.150 825 Q HA 0.455 4.795 4.340 0.000 0.000 0.297 825 Q C -0.221 175.445 176.000 -0.556 0.000 1.382 825 Q CA -0.533 54.656 55.803 -1.022 0.000 1.059 825 Q CB 0.220 28.309 28.738 -1.082 0.000 1.559 825 Q HN 0.112 nan 8.270 nan 0.000 0.548 826 A N 0.766 123.451 122.820 -0.226 0.000 2.320 826 A HA 0.591 4.911 4.320 0.000 0.000 0.287 826 A C 0.645 178.227 177.584 -0.003 0.000 1.181 826 A CA -0.312 51.667 52.037 -0.096 0.000 0.831 826 A CB 0.607 19.553 19.000 -0.090 0.000 1.102 826 A HN 0.551 nan 8.150 nan 0.000 0.513 827 G N 1.272 109.996 108.800 -0.126 0.000 2.491 827 G HA2 0.380 4.340 3.960 0.000 0.000 0.242 827 G HA3 0.380 4.340 3.960 0.000 0.000 0.242 827 G C 0.322 174.969 174.900 -0.423 0.000 1.266 827 G CA -0.469 44.369 45.100 -0.437 0.000 0.844 827 G HN 0.951 nan 8.290 nan 0.000 0.571 828 R N 1.188 121.429 120.500 -0.431 0.000 2.438 828 R HA 0.342 4.682 4.340 0.000 0.000 0.287 828 R C -0.278 175.784 176.300 -0.398 0.000 1.077 828 R CA -0.371 55.534 56.100 -0.326 0.000 1.034 828 R CB 0.331 30.479 30.300 -0.253 0.000 0.993 828 R HN 0.405 nan 8.270 nan 0.000 0.459 829 I N 5.129 125.530 120.570 -0.281 0.000 2.362 829 I HA 0.235 4.405 4.170 0.000 0.000 0.289 829 I C -0.699 175.341 176.117 -0.128 0.000 0.994 829 I CA -0.973 60.179 61.300 -0.247 0.000 1.158 829 I CB 1.954 39.786 38.000 -0.279 0.000 1.315 829 I HN 0.308 nan 8.210 nan 0.000 0.451 830 V N 5.877 125.736 119.914 -0.092 0.000 2.384 830 V HA 0.293 4.413 4.120 0.000 0.000 0.287 830 V C 0.078 176.218 176.094 0.077 0.000 1.020 830 V CA -0.883 61.418 62.300 0.000 0.000 0.850 830 V CB 1.547 33.389 31.823 0.033 0.000 0.987 830 V HN 0.578 nan 8.190 nan 0.000 0.436 831 K N 4.974 125.426 120.400 0.088 0.000 2.312 831 K HA 0.329 4.649 4.320 0.000 0.000 0.287 831 K C -0.172 176.524 176.600 0.160 0.000 1.062 831 K CA 0.298 56.656 56.287 0.117 0.000 0.934 831 K CB 0.501 33.049 32.500 0.080 0.000 1.027 831 K HN 0.653 nan 8.250 nan 0.000 0.478 832 E N 2.751 123.082 120.200 0.219 0.000 2.244 832 E HA 0.417 4.767 4.350 0.000 0.000 0.266 832 E C -0.728 175.990 176.600 0.196 0.000 0.914 832 E CA -0.791 55.787 56.400 0.296 0.000 0.794 832 E CB 2.043 32.062 29.700 0.531 0.000 1.210 832 E HN 0.638 nan 8.360 nan 0.000 0.414 833 T N 1.892 116.521 114.554 0.124 0.000 2.881 833 T HA 0.554 4.904 4.350 0.000 0.000 0.290 833 T C -1.082 173.518 174.700 -0.166 0.000 1.000 833 T CA -0.729 61.350 62.100 -0.034 0.000 0.978 833 T CB 0.508 69.358 68.868 -0.030 0.000 0.997 833 T HN 0.435 nan 8.240 nan 0.000 0.443 834 Y N -0.651 119.425 120.300 -0.373 0.000 2.615 834 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 834 Y C -0.603 175.170 175.900 -0.212 0.000 1.089 834 Y CA -1.375 56.427 58.100 -0.496 0.000 1.049 834 Y CB 0.804 38.623 38.460 -1.068 0.000 1.296 834 Y HN 0.572 nan 8.280 nan 0.000 0.470 835 T N -0.272 114.225 114.554 -0.095 0.000 2.824 835 T HA 0.863 5.214 4.350 0.000 0.000 0.282 835 T C -0.089 174.662 174.700 0.084 0.000 0.993 835 T CA -0.119 61.932 62.100 -0.081 0.000 0.967 835 T CB 1.384 70.231 68.868 -0.035 0.000 0.960 835 T HN 1.331 nan 8.240 nan 0.000 0.441 836 G N 1.184 110.025 108.800 0.069 0.000 3.058 836 G HA2 0.527 4.488 3.960 0.000 0.000 0.282 836 G HA3 0.527 4.488 3.960 0.000 0.000 0.282 836 G C 0.739 175.677 174.900 0.063 0.000 1.248 836 G CA -0.629 44.548 45.100 0.130 0.000 0.822 836 G HN 0.963 nan 8.290 nan 0.000 0.579 837 I N -2.030 118.575 120.570 0.059 0.000 2.756 837 I HA 0.059 4.229 4.170 0.000 0.000 0.262 837 I C 0.636 176.768 176.117 0.025 0.000 1.225 837 I CA 0.990 62.307 61.300 0.028 0.000 1.472 837 I CB -0.046 37.959 38.000 0.008 0.000 1.094 837 I HN 0.065 nan 8.210 nan 0.000 0.454 838 N N 1.757 120.481 118.700 0.041 0.000 2.273 838 N HA 0.292 5.032 4.740 0.000 0.000 0.231 838 N C 0.709 176.224 175.510 0.008 0.000 1.134 838 N CA 0.851 53.924 53.050 0.038 0.000 0.856 838 N CB 1.007 39.541 38.487 0.078 0.000 1.068 838 N HN 0.646 nan 8.380 nan 0.000 0.510 839 G N 0.190 108.982 108.800 -0.013 0.000 2.615 839 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 839 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 839 G C -0.579 174.247 174.900 -0.122 0.000 1.339 839 G CA -0.715 44.357 45.100 -0.046 0.000 0.884 839 G HN 0.139 nan 8.290 nan 0.000 0.559 840 T N 1.992 116.464 114.554 -0.137 0.000 2.794 840 T HA 0.572 4.922 4.350 0.000 0.000 0.296 840 T C 0.403 174.940 174.700 -0.272 0.000 0.949 840 T CA 0.409 62.374 62.100 -0.224 0.000 1.101 840 T CB 0.814 69.598 68.868 -0.140 0.000 0.905 840 T HN 0.648 nan 8.240 nan 0.000 0.516 841 K N 1.492 121.586 120.400 -0.510 0.000 2.495 841 K HA 0.693 5.013 4.320 0.000 0.000 0.268 841 K C -0.815 175.512 176.600 -0.455 0.000 1.008 841 K CA -0.881 55.148 56.287 -0.430 0.000 0.882 841 K CB 2.299 34.571 32.500 -0.379 0.000 1.443 841 K HN 0.445 nan 8.250 nan 0.000 0.447 842 S N 0.423 116.049 115.700 -0.123 0.000 2.634 842 S HA 0.766 5.236 4.470 0.000 0.000 0.296 842 S C -1.453 173.276 174.600 0.215 0.000 1.104 842 S CA -0.862 57.366 58.200 0.047 0.000 0.920 842 S CB 1.243 64.461 63.200 0.030 0.000 1.111 842 S HN 0.482 nan 8.310 nan 0.000 0.493 843 L N -0.502 120.875 121.223 0.257 0.000 2.600 843 L HA 0.737 5.077 4.340 0.000 0.000 0.257 843 L C -1.287 175.712 176.870 0.215 0.000 1.048 843 L CA -0.794 54.197 54.840 0.251 0.000 0.869 843 L CB 1.115 43.376 42.059 0.337 0.000 1.482 843 L HN 0.389 nan 8.230 nan 0.000 0.408 844 N N -0.002 118.815 118.700 0.195 0.000 2.361 844 N HA 0.716 5.456 4.740 0.000 0.000 0.302 844 N C -1.419 174.223 175.510 0.219 0.000 1.074 844 N CA -0.407 52.776 53.050 0.221 0.000 0.850 844 N CB 2.831 41.508 38.487 0.318 0.000 1.228 844 N HN 0.528 nan 8.380 nan 0.000 0.491 845 V N 2.698 122.685 119.914 0.121 0.000 2.378 845 V HA 0.189 4.309 4.120 0.000 0.000 0.288 845 V C -0.714 175.303 176.094 -0.129 0.000 1.016 845 V CA -0.850 61.431 62.300 -0.032 0.000 0.840 845 V CB 0.831 32.509 31.823 -0.243 0.000 0.994 845 V HN 0.566 nan 8.190 nan 0.000 0.431 846 Y N 6.306 126.480 120.300 -0.210 0.000 2.365 846 Y HA 0.613 5.164 4.550 0.000 0.000 0.340 846 Y C -0.416 175.240 175.900 -0.407 0.000 1.016 846 Y CA -0.368 57.518 58.100 -0.357 0.000 1.196 846 Y CB 0.746 39.011 38.460 -0.325 0.000 1.167 846 Y HN 0.536 nan 8.280 nan 0.000 0.509 847 L N 9.545 130.228 121.223 -0.901 0.000 2.309 847 L HA 0.501 4.842 4.340 0.000 0.000 0.282 847 L C -2.121 174.162 176.870 -0.978 0.000 1.036 847 L CA -2.319 51.967 54.840 -0.922 0.000 0.806 847 L CB 1.561 43.055 42.059 -0.942 0.000 1.220 847 L HN 0.550 nan 8.230 nan 0.000 0.429 848 P HA -0.067 nan 4.420 nan 0.000 0.272 848 P C -0.944 176.221 177.300 -0.225 0.000 1.230 848 P CA -0.265 62.622 63.100 -0.354 0.000 0.788 848 P CB 0.499 32.137 31.700 -0.104 0.000 0.949 849 Y N 1.430 121.603 120.300 -0.212 0.000 2.717 849 Y HA 0.244 4.794 4.550 0.000 0.000 0.330 849 Y C 1.681 177.547 175.900 -0.057 0.000 1.217 849 Y CA 2.013 60.033 58.100 -0.132 0.000 1.506 849 Y CB -0.465 37.937 38.460 -0.097 0.000 1.268 849 Y HN 0.845 nan 8.280 nan 0.000 0.561 850 G N 3.943 112.405 108.800 -0.563 0.000 2.159 850 G HA2 -0.378 3.582 3.960 0.000 0.000 0.256 850 G HA3 -0.378 3.582 3.960 0.000 0.000 0.256 850 G C -0.125 174.698 174.900 -0.128 0.000 0.977 850 G CA -0.032 44.862 45.100 -0.343 0.000 0.652 850 G HN 0.966 nan 8.290 nan 0.000 0.531 851 Y N 1.951 122.100 120.300 -0.253 0.000 2.916 851 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 851 Y C 0.128 175.970 175.900 -0.096 0.000 1.282 851 Y CA 0.416 58.359 58.100 -0.262 0.000 1.604 851 Y CB 0.587 38.812 38.460 -0.391 0.000 1.207 851 Y HN 0.189 nan 8.280 nan 0.000 0.561 852 D N 8.973 129.054 120.400 -0.531 0.000 2.471 852 D HA 0.288 4.928 4.640 0.000 0.000 0.245 852 D C -2.236 173.723 176.300 -0.568 0.000 1.116 852 D CA -2.448 51.292 54.000 -0.433 0.000 0.853 852 D CB 1.931 42.642 40.800 -0.148 0.000 1.123 852 D HN 0.299 nan 8.370 nan 0.000 0.540 853 P HA -0.041 nan 4.420 nan 0.000 0.228 853 P C 0.777 177.977 177.300 -0.166 0.000 1.151 853 P CA 0.526 63.420 63.100 -0.344 0.000 0.770 853 P CB 0.260 31.863 31.700 -0.162 0.000 0.786 854 N N -0.348 118.251 118.700 -0.169 0.000 2.322 854 N HA 0.027 4.767 4.740 0.000 0.000 0.194 854 N C 0.235 175.650 175.510 -0.157 0.000 1.126 854 N CA 0.186 53.154 53.050 -0.135 0.000 0.845 854 N CB 0.293 38.712 38.487 -0.113 0.000 0.976 854 N HN 0.216 nan 8.380 nan 0.000 0.475 855 K N 0.501 120.792 120.400 -0.183 0.000 2.211 855 K HA 0.385 4.705 4.320 0.000 0.000 0.237 855 K C -0.550 175.820 176.600 -0.383 0.000 1.002 855 K CA -0.513 55.599 56.287 -0.292 0.000 0.885 855 K CB 1.669 33.962 32.500 -0.346 0.000 1.136 855 K HN -0.139 nan 8.250 nan 0.000 0.448 856 K N 1.581 121.626 120.400 -0.593 0.000 2.244 856 K HA 0.331 4.651 4.320 0.000 0.000 0.260 856 K C -1.327 174.817 176.600 -0.760 0.000 0.951 856 K CA -0.579 55.271 56.287 -0.729 0.000 0.826 856 K CB 1.071 32.789 32.500 -1.303 0.000 1.108 856 K HN 0.377 nan 8.250 nan 0.000 0.433 857 Y N 0.920 121.132 120.300 -0.146 0.000 2.429 857 Y HA 0.219 4.769 4.550 0.000 0.000 0.342 857 Y C 0.404 176.393 175.900 0.148 0.000 1.004 857 Y CA -0.876 57.266 58.100 0.069 0.000 1.075 857 Y CB 1.330 39.848 38.460 0.096 0.000 1.214 857 Y HN 0.580 nan 8.280 nan 0.000 0.455 858 N N 2.378 121.229 118.700 0.252 0.000 2.329 858 N HA 0.172 4.913 4.740 0.000 0.000 0.237 858 N C -1.172 174.282 175.510 -0.094 0.000 1.258 858 N CA 0.240 53.214 53.050 -0.128 0.000 0.866 858 N CB 0.699 38.831 38.487 -0.592 0.000 1.102 858 N HN 0.531 nan 8.380 nan 0.000 0.440 859 I N 1.230 121.685 120.570 -0.192 0.000 2.569 859 I HA 0.413 4.584 4.170 0.000 0.000 0.290 859 I C -1.743 174.468 176.117 0.157 0.000 1.088 859 I CA -0.774 60.512 61.300 -0.023 0.000 1.047 859 I CB 1.178 39.178 38.000 0.000 0.000 1.237 859 I HN 0.400 nan 8.210 nan 0.000 0.421 860 F N 8.066 128.014 119.950 -0.003 0.000 2.499 860 F HA 0.545 5.072 4.527 0.000 0.000 0.333 860 F C -1.697 174.080 175.800 -0.038 0.000 1.138 860 F CA -0.677 57.432 58.000 0.181 0.000 0.945 860 F CB 0.971 40.135 39.000 0.273 0.000 1.181 860 F HN 0.266 nan 8.300 nan 0.000 0.435 861 Y N 6.400 126.476 120.300 -0.373 0.000 2.320 861 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 861 Y C -0.734 174.406 175.900 -1.267 0.000 1.055 861 Y CA -0.798 56.946 58.100 -0.593 0.000 1.143 861 Y CB 1.584 39.851 38.460 -0.320 0.000 1.193 861 Y HN 0.548 nan 8.280 nan 0.000 0.477 862 L N 5.217 125.967 121.223 -0.789 0.000 2.441 862 L HA 0.575 4.915 4.340 0.000 0.000 0.270 862 L C -1.295 175.330 176.870 -0.408 0.000 0.973 862 L CA -0.942 53.476 54.840 -0.703 0.000 0.842 862 L CB 1.459 43.218 42.059 -0.499 0.000 1.239 862 L HN 0.687 nan 8.230 nan 0.000 0.406 863 M N 4.344 123.755 119.600 -0.316 0.000 2.264 863 M HA 0.421 4.901 4.480 0.000 0.000 0.352 863 M C -0.222 176.080 176.300 0.002 0.000 1.173 863 M CA -0.096 55.077 55.300 -0.213 0.000 1.075 863 M CB 0.822 33.352 32.600 -0.116 0.000 1.621 863 M HN 0.760 nan 8.290 nan 0.000 0.457 864 H N 1.947 121.038 119.070 0.036 0.000 2.654 864 H HA 0.662 5.218 4.556 0.000 0.000 0.376 864 H C 0.390 175.868 175.328 0.250 0.000 1.503 864 H CA -0.308 55.861 56.048 0.201 0.000 1.464 864 H CB -0.186 29.560 29.762 -0.026 0.000 1.565 864 H HN 0.728 nan 8.280 nan 0.000 0.614 865 G N -1.589 107.561 108.800 0.584 0.000 2.557 865 G HA2 0.468 4.428 3.960 0.000 0.000 0.302 865 G HA3 0.468 4.428 3.960 0.000 0.000 0.302 865 G C 0.048 175.257 174.900 0.514 0.000 1.311 865 G CA -0.828 44.504 45.100 0.387 0.000 1.030 865 G HN 0.884 nan 8.290 nan 0.000 0.509 866 G N -1.943 107.089 108.800 0.388 0.000 2.380 866 G HA2 0.494 4.455 3.960 0.000 0.000 0.242 866 G HA3 0.494 4.455 3.960 0.000 0.000 0.242 866 G C 1.219 176.287 174.900 0.279 0.000 1.298 866 G CA 0.843 46.176 45.100 0.387 0.000 0.878 866 G HN 1.970 nan 8.290 nan 0.000 0.542 867 G N 1.203 110.142 108.800 0.231 0.000 2.184 867 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 867 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 867 G C 0.307 175.232 174.900 0.042 0.000 0.975 867 G CA 0.846 46.025 45.100 0.132 0.000 0.642 867 G HN 0.779 nan 8.290 nan 0.000 0.536 868 E N -0.065 120.113 120.200 -0.037 0.000 2.405 868 E HA 0.640 4.990 4.350 0.000 0.000 0.249 868 E C 0.265 176.389 176.600 -0.792 0.000 1.028 868 E CA -0.403 55.844 56.400 -0.255 0.000 0.897 868 E CB 0.893 30.567 29.700 -0.043 0.000 1.262 868 E HN 0.429 nan 8.360 nan 0.000 0.442 869 N N -1.165 117.020 118.700 -0.859 0.000 3.243 869 N HA -0.031 4.709 4.740 0.000 0.000 0.280 869 N C 0.275 175.499 175.510 -0.477 0.000 1.545 869 N CA -0.628 51.933 53.050 -0.815 0.000 0.854 869 N CB 0.179 38.458 38.487 -0.347 0.000 1.612 869 N HN 0.440 nan 8.380 nan 0.000 0.577 870 E N -0.342 119.744 120.200 -0.191 0.000 2.333 870 E HA -0.163 4.188 4.350 0.000 0.000 0.198 870 E C -0.269 176.273 176.600 -0.096 0.000 1.007 870 E CA 1.130 57.498 56.400 -0.053 0.000 0.845 870 E CB -0.500 29.216 29.700 0.026 0.000 0.766 870 E HN 0.565 nan 8.360 nan 0.000 0.507 871 N N 0.509 119.137 118.700 -0.120 0.000 2.373 871 N HA 0.018 4.758 4.740 0.000 0.000 0.181 871 N C 1.271 176.685 175.510 -0.161 0.000 1.082 871 N CA 0.746 53.740 53.050 -0.093 0.000 0.885 871 N CB 0.197 38.653 38.487 -0.053 0.000 0.977 871 N HN 0.156 nan 8.380 nan 0.000 0.462 872 T N 1.857 116.272 114.554 -0.232 0.000 2.708 872 T HA 0.030 4.380 4.350 0.000 0.000 0.266 872 T C 2.076 176.514 174.700 -0.437 0.000 1.037 872 T CA 0.719 62.653 62.100 -0.277 0.000 1.146 872 T CB -0.046 68.675 68.868 -0.244 0.000 0.865 872 T HN 0.161 nan 8.240 nan 0.000 0.435 873 I N 0.117 120.328 120.570 -0.598 0.000 2.361 873 I HA -0.092 4.078 4.170 0.000 0.000 0.251 873 I C 1.202 176.957 176.117 -0.603 0.000 1.133 873 I CA 1.132 61.912 61.300 -0.867 0.000 1.413 873 I CB -0.186 37.234 38.000 -0.967 0.000 1.073 873 I HN 0.174 nan 8.210 nan 0.000 0.424 874 F N 0.573 120.361 119.950 -0.269 0.000 2.693 874 F HA 0.146 4.673 4.527 0.000 0.000 0.303 874 F C 1.640 177.340 175.800 -0.167 0.000 1.097 874 F CA -0.782 57.100 58.000 -0.197 0.000 1.330 874 F CB -1.056 37.868 39.000 -0.126 0.000 1.067 874 F HN -0.053 nan 8.300 nan 0.000 0.565 875 S N -0.383 115.281 115.700 -0.061 0.000 2.655 875 S HA 0.114 4.584 4.470 0.000 0.000 0.265 875 S C 1.315 175.872 174.600 -0.073 0.000 1.240 875 S CA -0.570 57.593 58.200 -0.063 0.000 0.986 875 S CB 0.672 63.817 63.200 -0.093 0.000 0.985 875 S HN 0.161 nan 8.310 nan 0.000 0.562 876 N N 1.100 119.772 118.700 -0.048 0.000 2.443 876 N HA -0.071 4.670 4.740 0.000 0.000 0.184 876 N C 0.585 176.068 175.510 -0.045 0.000 1.037 876 N CA 0.928 53.954 53.050 -0.039 0.000 0.896 876 N CB -0.510 37.967 38.487 -0.017 0.000 0.959 876 N HN 0.609 nan 8.380 nan 0.000 0.442 877 D N -0.606 119.759 120.400 -0.059 0.000 2.347 877 D HA 0.024 4.664 4.640 0.000 0.000 0.215 877 D C 1.515 177.737 176.300 -0.131 0.000 0.976 877 D CA 0.388 54.367 54.000 -0.036 0.000 0.884 877 D CB 0.676 41.476 40.800 -0.001 0.000 0.915 877 D HN 0.113 nan 8.370 nan 0.000 0.526 878 V N -0.501 119.275 119.914 -0.230 0.000 3.177 878 V HA 0.054 4.174 4.120 0.000 0.000 0.219 878 V C 0.454 176.386 176.094 -0.271 0.000 1.344 878 V CA -0.336 61.748 62.300 -0.361 0.000 1.324 878 V CB 0.467 31.873 31.823 -0.694 0.000 1.165 878 V HN -0.005 nan 8.190 nan 0.000 0.510 879 K N 0.068 120.352 120.400 -0.193 0.000 3.129 879 K HA -0.241 4.079 4.320 0.000 0.000 0.273 879 K C 0.822 177.356 176.600 -0.110 0.000 1.123 879 K CA 0.638 56.858 56.287 -0.111 0.000 0.800 879 K CB -1.710 30.733 32.500 -0.094 0.000 1.238 879 K HN 0.349 nan 8.250 nan 0.000 0.492 880 L N 1.943 123.095 121.223 -0.117 0.000 2.127 880 L HA -0.236 4.105 4.340 0.000 0.000 0.211 880 L C 2.798 179.626 176.870 -0.070 0.000 1.089 880 L CA 2.201 56.979 54.840 -0.104 0.000 0.757 880 L CB -0.277 41.696 42.059 -0.144 0.000 0.899 880 L HN 0.423 nan 8.230 nan 0.000 0.434 881 Q N -1.055 118.733 119.800 -0.020 0.000 2.181 881 Q HA -0.237 4.104 4.340 0.000 0.000 0.205 881 Q C 1.522 177.402 176.000 -0.201 0.000 0.980 881 Q CA 1.854 57.521 55.803 -0.227 0.000 0.862 881 Q CB -0.925 27.634 28.738 -0.298 0.000 0.905 881 Q HN 0.547 nan 8.270 nan 0.000 0.429 882 N N 1.278 119.881 118.700 -0.162 0.000 2.142 882 N HA -0.007 4.733 4.740 0.000 0.000 0.186 882 N C 2.066 177.441 175.510 -0.226 0.000 1.023 882 N CA 1.225 54.147 53.050 -0.214 0.000 0.852 882 N CB -0.302 38.132 38.487 -0.087 0.000 0.998 882 N HN 0.315 nan 8.380 nan 0.000 0.424 883 I N 0.936 121.445 120.570 -0.102 0.000 2.179 883 I HA -0.234 3.936 4.170 0.000 0.000 0.242 883 I C 2.020 178.106 176.117 -0.052 0.000 1.088 883 I CA 0.829 62.116 61.300 -0.021 0.000 1.357 883 I CB -0.252 37.729 38.000 -0.031 0.000 1.051 883 I HN 0.051 nan 8.210 nan 0.000 0.409 884 L N 0.204 121.342 121.223 -0.142 0.000 2.012 884 L HA -0.264 4.077 4.340 0.000 0.000 0.210 884 L C 2.255 179.059 176.870 -0.111 0.000 1.073 884 L CA 1.389 56.127 54.840 -0.170 0.000 0.748 884 L CB -0.794 40.964 42.059 -0.502 0.000 0.891 884 L HN 0.263 nan 8.230 nan 0.000 0.431 885 D N -1.034 119.259 120.400 -0.179 0.000 2.104 885 D HA -0.187 4.453 4.640 0.000 0.000 0.194 885 D C 2.180 178.273 176.300 -0.345 0.000 0.994 885 D CA 1.309 55.178 54.000 -0.218 0.000 0.830 885 D CB -0.300 40.279 40.800 -0.367 0.000 0.959 885 D HN 0.387 nan 8.370 nan 0.000 0.452 886 H N 0.352 119.266 119.070 -0.260 0.000 2.357 886 H HA 0.065 4.621 4.556 0.000 0.000 0.301 886 H C 2.075 177.179 175.328 -0.373 0.000 1.082 886 H CA 1.216 56.960 56.048 -0.506 0.000 1.342 886 H CB -0.285 28.742 29.762 -1.226 0.000 1.389 886 H HN 0.101 nan 8.280 nan 0.000 0.511 887 A N 1.029 123.817 122.820 -0.054 0.000 1.898 887 A HA -0.078 4.242 4.320 0.000 0.000 0.216 887 A C 2.650 180.285 177.584 0.086 0.000 1.181 887 A CA 1.016 53.158 52.037 0.175 0.000 0.620 887 A CB -0.682 18.512 19.000 0.324 0.000 0.819 887 A HN 0.258 nan 8.150 nan 0.000 0.442 888 I N -0.849 119.746 120.570 0.040 0.000 2.252 888 I HA -0.259 3.912 4.170 0.000 0.000 0.245 888 I C 2.699 178.836 176.117 0.033 0.000 1.102 888 I CA 1.758 63.089 61.300 0.053 0.000 1.385 888 I CB -0.233 37.820 38.000 0.088 0.000 1.064 888 I HN 0.491 nan 8.210 nan 0.000 0.414 889 M N 0.778 120.370 119.600 -0.013 0.000 2.159 889 M HA -0.198 4.282 4.480 0.000 0.000 0.263 889 M C 1.354 177.654 176.300 -0.001 0.000 1.063 889 M CA 1.887 57.170 55.300 -0.027 0.000 1.110 889 M CB -0.133 32.414 32.600 -0.088 0.000 1.374 889 M HN 0.172 nan 8.290 nan 0.000 0.411 890 N N 0.236 118.945 118.700 0.015 0.000 2.398 890 N HA 0.129 4.869 4.740 0.000 0.000 0.188 890 N C 1.073 176.617 175.510 0.056 0.000 1.122 890 N CA 1.086 54.164 53.050 0.047 0.000 0.866 890 N CB 0.342 38.889 38.487 0.098 0.000 0.970 890 N HN 0.663 nan 8.380 nan 0.000 0.462 891 G N 0.815 109.644 108.800 0.048 0.000 2.157 891 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 891 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 891 G C 0.824 175.748 174.900 0.040 0.000 0.979 891 G CA 0.454 45.574 45.100 0.034 0.000 0.650 891 G HN 0.436 nan 8.290 nan 0.000 0.529 892 E N -1.216 119.028 120.200 0.073 0.000 2.152 892 E HA 0.164 4.514 4.350 0.000 0.000 0.192 892 E C 0.857 177.447 176.600 -0.016 0.000 0.983 892 E CA 0.909 57.350 56.400 0.069 0.000 0.818 892 E CB 0.287 30.082 29.700 0.158 0.000 0.758 892 E HN 0.473 nan 8.360 nan 0.000 0.467 893 L N 1.291 122.513 121.223 -0.001 0.000 2.409 893 L HA 0.259 4.599 4.340 0.000 0.000 0.272 893 L C -0.981 175.899 176.870 0.015 0.000 0.980 893 L CA -0.586 54.231 54.840 -0.039 0.000 0.826 893 L CB 1.879 43.931 42.059 -0.011 0.000 1.268 893 L HN -0.201 nan 8.230 nan 0.000 0.407 894 E N 5.875 126.091 120.200 0.027 0.000 2.392 894 E HA 0.205 4.555 4.350 0.000 0.000 0.264 894 E C -2.194 174.487 176.600 0.135 0.000 1.024 894 E CA -1.535 54.917 56.400 0.087 0.000 0.903 894 E CB 0.210 29.993 29.700 0.138 0.000 0.963 894 E HN 0.452 nan 8.360 nan 0.000 0.432 895 P HA -0.017 nan 4.420 nan 0.000 0.265 895 P C -0.628 176.867 177.300 0.324 0.000 1.193 895 P CA 0.556 63.805 63.100 0.248 0.000 0.765 895 P CB 0.306 32.200 31.700 0.323 0.000 0.823 896 L N 0.554 121.925 121.223 0.247 0.000 2.568 896 L HA 0.619 4.959 4.340 0.000 0.000 0.257 896 L C -1.042 175.898 176.870 0.117 0.000 1.024 896 L CA -1.444 53.524 54.840 0.213 0.000 0.854 896 L CB 1.552 43.706 42.059 0.159 0.000 1.460 896 L HN 0.069 nan 8.230 nan 0.000 0.409 897 I N 1.906 122.504 120.570 0.047 0.000 2.365 897 I HA 0.464 4.634 4.170 0.000 0.000 0.291 897 I C -0.565 175.580 176.117 0.047 0.000 1.004 897 I CA -0.780 60.491 61.300 -0.049 0.000 1.311 897 I CB 1.787 39.681 38.000 -0.177 0.000 1.401 897 I HN 0.297 nan 8.210 nan 0.000 0.491 898 V N 7.206 127.194 119.914 0.124 0.000 2.487 898 V HA 0.390 4.510 4.120 0.000 0.000 0.298 898 V C -0.159 175.977 176.094 0.071 0.000 1.028 898 V CA -0.667 61.709 62.300 0.126 0.000 0.860 898 V CB 1.986 33.920 31.823 0.186 0.000 0.991 898 V HN 0.386 nan 8.190 nan 0.000 0.427 899 V N 3.818 123.672 119.914 -0.099 0.000 2.459 899 V HA 0.555 4.675 4.120 0.000 0.000 0.295 899 V C 0.300 176.366 176.094 -0.047 0.000 1.029 899 V CA -0.452 61.817 62.300 -0.053 0.000 0.874 899 V CB 2.155 33.883 31.823 -0.158 0.000 0.985 899 V HN 0.994 nan 8.190 nan 0.000 0.438 900 T N 3.659 118.208 114.554 -0.007 0.000 2.963 900 T HA 0.543 4.894 4.350 0.000 0.000 0.343 900 T C -2.426 172.283 174.700 0.015 0.000 1.146 900 T CA -1.744 60.283 62.100 -0.121 0.000 1.016 900 T CB 1.650 70.294 68.868 -0.373 0.000 1.046 900 T HN 0.477 nan 8.240 nan 0.000 0.496 901 P HA 0.582 nan 4.420 nan 0.000 0.321 901 P C -0.453 176.852 177.300 0.007 0.000 1.304 901 P CA -0.354 62.831 63.100 0.142 0.000 0.759 901 P CB 1.229 33.119 31.700 0.316 0.000 1.385 902 T N -1.255 113.311 114.554 0.019 0.000 2.909 902 T HA 0.518 4.868 4.350 0.000 0.000 0.299 902 T C -0.072 174.560 174.700 -0.113 0.000 1.073 902 T CA -0.538 61.540 62.100 -0.038 0.000 0.999 902 T CB 0.265 69.207 68.868 0.123 0.000 1.098 902 T HN 0.247 nan 8.240 nan 0.000 0.477 903 F N 1.794 121.662 119.950 -0.136 0.000 2.732 903 F HA 0.534 5.061 4.527 0.000 0.000 0.303 903 F C 0.460 176.336 175.800 0.126 0.000 1.110 903 F CA -1.280 56.709 58.000 -0.018 0.000 1.355 903 F CB -0.833 38.091 39.000 -0.127 0.000 1.081 903 F HN 0.235 nan 8.300 nan 0.000 0.565 904 N N 1.494 120.342 118.700 0.246 0.000 2.445 904 N HA 0.499 5.239 4.740 0.000 0.000 0.264 904 N C 0.430 176.040 175.510 0.167 0.000 1.227 904 N CA 0.824 54.001 53.050 0.212 0.000 0.963 904 N CB 0.819 39.359 38.487 0.089 0.000 1.188 904 N HN 0.477 nan 8.380 nan 0.000 0.491 905 G N -1.383 107.491 108.800 0.123 0.000 2.911 905 G HA2 0.408 4.368 3.960 0.000 0.000 0.686 905 G HA3 0.408 4.368 3.960 0.000 0.000 0.686 905 G C 0.354 175.301 174.900 0.077 0.000 1.136 905 G CA 0.040 45.187 45.100 0.078 0.000 0.764 905 G HN 0.987 nan 8.290 nan 0.000 0.626 906 G N 1.712 110.541 108.800 0.047 0.000 2.611 906 G HA2 -0.292 3.668 3.960 0.000 0.000 0.301 906 G HA3 -0.292 3.668 3.960 0.000 0.000 0.301 906 G C 0.992 175.921 174.900 0.049 0.000 1.233 906 G CA 1.079 46.202 45.100 0.039 0.000 0.993 906 G HN 1.802 nan 8.290 nan 0.000 0.553 907 N N -0.051 118.675 118.700 0.044 0.000 2.398 907 N HA 0.150 4.891 4.740 0.000 0.000 0.188 907 N C 0.684 176.226 175.510 0.053 0.000 1.122 907 N CA 0.557 53.630 53.050 0.038 0.000 0.866 907 N CB -0.265 38.234 38.487 0.019 0.000 0.970 907 N HN 0.661 nan 8.380 nan 0.000 0.462 908 C N 1.315 120.671 119.300 0.093 0.000 2.644 908 C HA 0.495 4.955 4.460 0.000 0.000 0.417 908 C C 0.920 175.995 174.990 0.141 0.000 1.304 908 C CA -0.043 59.060 59.018 0.142 0.000 2.035 908 C CB -0.736 27.152 27.740 0.246 0.000 2.673 908 C HN 0.560 nan 8.230 nan 0.000 0.602 909 T N 1.683 116.296 114.554 0.098 0.000 2.865 909 T HA 0.613 4.963 4.350 0.000 0.000 0.294 909 T C 0.665 175.279 174.700 -0.143 0.000 1.119 909 T CA -0.088 61.999 62.100 -0.022 0.000 1.007 909 T CB 1.365 70.178 68.868 -0.091 0.000 1.225 909 T HN 0.904 nan 8.240 nan 0.000 0.515 910 A N 0.120 122.579 122.820 -0.601 0.000 1.940 910 A HA -0.115 4.205 4.320 0.000 0.000 0.219 910 A C 2.287 179.676 177.584 -0.324 0.000 1.176 910 A CA 2.049 53.628 52.037 -0.764 0.000 0.631 910 A CB -1.085 17.232 19.000 -1.139 0.000 0.814 910 A HN 0.930 nan 8.150 nan 0.000 0.446 911 Q N 0.316 119.904 119.800 -0.354 0.000 2.049 911 Q HA -0.213 4.127 4.340 0.000 0.000 0.198 911 Q C 1.403 177.277 176.000 -0.211 0.000 0.971 911 Q CA 1.848 57.366 55.803 -0.476 0.000 0.833 911 Q CB -0.232 28.184 28.738 -0.537 0.000 0.896 911 Q HN 0.802 nan 8.270 nan 0.000 0.434 912 N N -0.430 118.198 118.700 -0.120 0.000 2.280 912 N HA -0.075 4.665 4.740 0.000 0.000 0.192 912 N C 1.171 176.549 175.510 -0.219 0.000 1.109 912 N CA -0.008 52.930 53.050 -0.187 0.000 0.855 912 N CB -0.641 37.745 38.487 -0.168 0.000 0.974 912 N HN 0.237 nan 8.380 nan 0.000 0.482 913 F N 1.982 121.874 119.950 -0.097 0.000 2.202 913 F HA -0.214 4.313 4.527 0.000 0.000 0.301 913 F C 1.859 177.665 175.800 0.011 0.000 1.082 913 F CA 1.302 59.307 58.000 0.008 0.000 1.313 913 F CB -0.476 38.600 39.000 0.126 0.000 1.024 913 F HN 0.172 nan 8.300 nan 0.000 0.495 914 Y N -0.050 120.224 120.300 -0.044 0.000 2.241 914 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 914 Y C 2.294 178.153 175.900 -0.069 0.000 1.166 914 Y CA 1.452 59.506 58.100 -0.076 0.000 1.203 914 Y CB -1.590 36.869 38.460 -0.002 0.000 0.977 914 Y HN 0.250 nan 8.280 nan 0.000 0.529 915 Q N 1.084 120.486 119.800 -0.663 0.000 2.046 915 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 915 Q C 2.388 178.262 176.000 -0.211 0.000 0.975 915 Q CA 2.163 57.738 55.803 -0.380 0.000 0.836 915 Q CB -0.384 28.097 28.738 -0.428 0.000 0.896 915 Q HN 0.746 nan 8.270 nan 0.000 0.428 916 E N -1.162 118.874 120.200 -0.274 0.000 2.110 916 E HA -0.190 4.160 4.350 0.000 0.000 0.193 916 E C 1.676 178.137 176.600 -0.231 0.000 0.988 916 E CA 0.902 57.183 56.400 -0.198 0.000 0.804 916 E CB -0.273 29.335 29.700 -0.153 0.000 0.745 916 E HN 0.437 nan 8.360 nan 0.000 0.458 917 F N 1.864 121.428 119.950 -0.643 0.000 2.069 917 F HA -0.189 4.338 4.527 0.000 0.000 0.298 917 F C 2.206 177.918 175.800 -0.146 0.000 1.113 917 F CA 1.829 59.556 58.000 -0.454 0.000 1.214 917 F CB -0.210 38.504 39.000 -0.477 0.000 0.978 917 F HN -0.101 nan 8.300 nan 0.000 0.474 918 R N -0.270 120.135 120.500 -0.158 0.000 2.073 918 R HA -0.146 4.195 4.340 0.000 0.000 0.234 918 R C 2.287 178.571 176.300 -0.026 0.000 1.134 918 R CA 1.950 58.017 56.100 -0.054 0.000 0.952 918 R CB -0.532 29.812 30.300 0.074 0.000 0.850 918 R HN 0.457 nan 8.270 nan 0.000 0.433 919 Q N -0.666 119.113 119.800 -0.034 0.000 2.250 919 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 919 Q C 0.991 176.988 176.000 -0.005 0.000 0.941 919 Q CA 1.104 56.907 55.803 -0.001 0.000 0.872 919 Q CB 0.340 29.080 28.738 0.003 0.000 0.965 919 Q HN 0.448 nan 8.270 nan 0.000 0.480 920 N N -1.235 117.450 118.700 -0.026 0.000 2.612 920 N HA 0.006 4.746 4.740 0.000 0.000 0.224 920 N C 1.571 177.034 175.510 -0.078 0.000 1.051 920 N CA 0.196 53.251 53.050 0.007 0.000 0.889 920 N CB 0.500 39.047 38.487 0.100 0.000 1.449 920 N HN -0.147 nan 8.380 nan 0.000 0.442 921 V N 1.746 121.577 119.914 -0.138 0.000 2.270 921 V HA -0.119 4.001 4.120 0.000 0.000 0.245 921 V C 2.083 178.173 176.094 -0.007 0.000 1.043 921 V CA 1.419 63.645 62.300 -0.123 0.000 1.014 921 V CB -0.478 31.397 31.823 0.086 0.000 0.645 921 V HN 0.252 nan 8.190 nan 0.000 0.447 922 I N 0.189 120.646 120.570 -0.188 0.000 2.142 922 I HA -0.154 4.016 4.170 0.000 0.000 0.240 922 I C -0.159 175.941 176.117 -0.027 0.000 1.078 922 I CA 1.754 62.968 61.300 -0.144 0.000 1.343 922 I CB -1.459 36.294 38.000 -0.411 0.000 1.046 922 I HN 0.356 nan 8.210 nan 0.000 0.405 923 P HA -0.205 nan 4.420 nan 0.000 0.216 923 P C 1.683 179.008 177.300 0.041 0.000 1.150 923 P CA 1.463 64.559 63.100 -0.005 0.000 0.837 923 P CB -0.122 31.581 31.700 0.005 0.000 0.786 924 F N 0.316 120.233 119.950 -0.054 0.000 2.075 924 F HA -0.179 4.348 4.527 0.000 0.000 0.297 924 F C 1.971 177.775 175.800 0.007 0.000 1.113 924 F CA 1.518 59.496 58.000 -0.037 0.000 1.218 924 F CB -0.907 38.030 39.000 -0.106 0.000 0.984 924 F HN -0.312 nan 8.300 nan 0.000 0.472 925 V N 0.544 120.486 119.914 0.047 0.000 2.307 925 V HA -0.241 3.880 4.120 0.000 0.000 0.245 925 V C 2.011 178.128 176.094 0.039 0.000 1.045 925 V CA 2.272 64.615 62.300 0.072 0.000 1.024 925 V CB -0.663 31.351 31.823 0.318 0.000 0.651 925 V HN 0.354 nan 8.190 nan 0.000 0.449 926 E N 0.375 120.610 120.200 0.058 0.000 2.478 926 E HA -0.056 4.294 4.350 0.000 0.000 0.194 926 E C 2.176 178.762 176.600 -0.023 0.000 1.045 926 E CA 0.927 57.361 56.400 0.058 0.000 0.868 926 E CB 0.003 29.759 29.700 0.093 0.000 0.885 926 E HN 0.735 nan 8.360 nan 0.000 0.505 927 S N 0.904 116.546 115.700 -0.096 0.000 2.446 927 S HA -0.058 4.412 4.470 0.000 0.000 0.225 927 S C 1.931 176.407 174.600 -0.208 0.000 1.016 927 S CA 0.574 58.697 58.200 -0.128 0.000 0.943 927 S CB 0.119 63.248 63.200 -0.118 0.000 0.786 927 S HN 0.059 nan 8.310 nan 0.000 0.508 928 K N -0.567 119.622 120.400 -0.352 0.000 2.166 928 K HA 0.153 4.473 4.320 0.000 0.000 0.201 928 K C -0.520 175.721 176.600 -0.599 0.000 1.052 928 K CA 0.494 56.428 56.287 -0.589 0.000 0.969 928 K CB 0.102 32.032 32.500 -0.951 0.000 0.761 928 K HN 0.405 nan 8.250 nan 0.000 0.459 929 Y N -0.223 120.035 120.300 -0.071 0.000 2.549 929 Y HA 0.318 4.868 4.550 0.000 0.000 0.339 929 Y C -0.255 175.693 175.900 0.080 0.000 1.053 929 Y CA -1.205 56.903 58.100 0.013 0.000 1.105 929 Y CB 2.102 40.497 38.460 -0.109 0.000 1.258 929 Y HN -0.260 nan 8.280 nan 0.000 0.478 930 S N 1.392 117.332 115.700 0.401 0.000 2.473 930 S HA 0.314 4.784 4.470 0.000 0.000 0.312 930 S C 0.177 174.919 174.600 0.237 0.000 1.087 930 S CA -0.624 57.726 58.200 0.249 0.000 1.077 930 S CB -0.420 62.912 63.200 0.220 0.000 1.065 930 S HN 0.742 nan 8.310 nan 0.000 0.510 931 T N 0.445 115.072 114.554 0.121 0.000 2.864 931 T HA 0.416 4.766 4.350 0.000 0.000 0.276 931 T C 0.612 175.275 174.700 -0.061 0.000 1.006 931 T CA -0.528 61.633 62.100 0.102 0.000 0.970 931 T CB 0.129 69.098 68.868 0.169 0.000 1.420 931 T HN 0.364 nan 8.240 nan 0.000 0.601 932 Y N 0.446 120.771 120.300 0.041 0.000 2.583 932 Y HA 0.448 4.998 4.550 0.000 0.000 0.293 932 Y C 1.819 177.736 175.900 0.028 0.000 1.157 932 Y CA 0.163 58.258 58.100 -0.009 0.000 1.315 932 Y CB -0.476 37.966 38.460 -0.029 0.000 1.021 932 Y HN 0.749 nan 8.280 nan 0.000 0.536 933 A N 0.800 123.706 122.820 0.144 0.000 2.438 933 A HA 0.053 4.373 4.320 0.000 0.000 0.280 933 A C 1.125 178.724 177.584 0.024 0.000 1.160 933 A CA -0.195 51.890 52.037 0.080 0.000 0.821 933 A CB -0.029 19.002 19.000 0.051 0.000 1.101 933 A HN 0.549 nan 8.150 nan 0.000 0.515 934 E N 1.444 121.654 120.200 0.016 0.000 2.152 934 E HA -0.054 4.296 4.350 0.000 0.000 0.192 934 E C 0.831 177.422 176.600 -0.014 0.000 0.983 934 E CA 1.236 57.629 56.400 -0.012 0.000 0.818 934 E CB 0.072 29.765 29.700 -0.011 0.000 0.758 934 E HN 0.826 nan 8.360 nan 0.000 0.467 935 S N -1.155 114.540 115.700 -0.008 0.000 2.651 935 S HA 0.288 4.759 4.470 0.000 0.000 0.279 935 S C 0.177 174.763 174.600 -0.024 0.000 1.148 935 S CA -0.632 57.558 58.200 -0.016 0.000 0.837 935 S CB 1.711 64.904 63.200 -0.012 0.000 1.138 935 S HN -0.000 nan 8.310 nan 0.000 0.478 936 T N -1.286 113.249 114.554 -0.031 0.000 3.248 936 T HA 0.325 4.675 4.350 0.000 0.000 0.271 936 T C 0.782 175.453 174.700 -0.048 0.000 1.005 936 T CA 0.124 62.193 62.100 -0.052 0.000 0.902 936 T CB -1.104 67.736 68.868 -0.048 0.000 1.102 936 T HN 0.971 nan 8.240 nan 0.000 0.548 937 T N -0.151 114.387 114.554 -0.026 0.000 2.802 937 T HA 0.233 4.584 4.350 0.000 0.000 0.305 937 T C -1.622 173.071 174.700 -0.011 0.000 1.053 937 T CA -1.146 60.951 62.100 -0.005 0.000 1.058 937 T CB 0.521 69.395 68.868 0.010 0.000 0.988 937 T HN -0.147 nan 8.240 nan 0.000 0.539 938 P HA -0.123 nan 4.420 nan 0.000 0.216 938 P C 1.600 178.967 177.300 0.111 0.000 1.150 938 P CA 1.141 64.322 63.100 0.135 0.000 0.843 938 P CB -0.008 31.809 31.700 0.195 0.000 0.787 939 Q N -0.884 118.961 119.800 0.074 0.000 2.084 939 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 939 Q C 2.428 178.454 176.000 0.043 0.000 0.978 939 Q CA 1.956 57.799 55.803 0.067 0.000 0.844 939 Q CB -1.687 27.082 28.738 0.051 0.000 0.898 939 Q HN 0.255 nan 8.270 nan 0.000 0.426 940 G N 0.237 109.044 108.800 0.013 0.000 2.408 940 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 940 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 940 G C 1.409 176.297 174.900 -0.020 0.000 1.150 940 G CA 0.666 45.768 45.100 0.004 0.000 0.776 940 G HN 0.299 nan 8.290 nan 0.000 0.542 941 I N 1.289 121.789 120.570 -0.117 0.000 2.202 941 I HA -0.115 4.055 4.170 0.000 0.000 0.242 941 I C 3.272 179.313 176.117 -0.127 0.000 1.091 941 I CA 0.975 62.117 61.300 -0.264 0.000 1.368 941 I CB -0.228 37.320 38.000 -0.753 0.000 1.058 941 I HN 0.220 nan 8.210 nan 0.000 0.410 942 A N 0.785 123.609 122.820 0.006 0.000 1.933 942 A HA -0.117 4.203 4.320 0.000 0.000 0.218 942 A C 2.460 180.126 177.584 0.138 0.000 1.175 942 A CA 1.721 53.866 52.037 0.180 0.000 0.628 942 A CB -0.766 18.375 19.000 0.235 0.000 0.814 942 A HN 0.434 nan 8.150 nan 0.000 0.444 943 A N -0.034 122.851 122.820 0.108 0.000 2.172 943 A HA 0.076 4.396 4.320 0.000 0.000 0.216 943 A C 1.956 179.641 177.584 0.169 0.000 1.154 943 A CA 1.698 53.808 52.037 0.122 0.000 0.701 943 A CB -0.515 18.544 19.000 0.099 0.000 0.789 943 A HN 0.960 nan 8.150 nan 0.000 0.465 944 S N -0.740 115.066 115.700 0.178 0.000 2.602 944 S HA 0.107 4.577 4.470 0.000 0.000 0.240 944 S C 1.385 176.124 174.600 0.232 0.000 0.992 944 S CA 0.082 58.454 58.200 0.287 0.000 0.971 944 S CB -0.174 63.200 63.200 0.289 0.000 0.855 944 S HN 0.751 nan 8.310 nan 0.000 0.481 945 R N 0.797 121.392 120.500 0.159 0.000 2.159 945 R HA 0.060 4.400 4.340 0.000 0.000 0.237 945 R C 1.504 177.864 176.300 0.100 0.000 1.131 945 R CA 1.160 57.359 56.100 0.164 0.000 0.982 945 R CB -0.661 29.751 30.300 0.187 0.000 0.868 945 R HN 0.299 nan 8.270 nan 0.000 0.453 946 M N 1.383 120.922 119.600 -0.100 0.000 2.549 946 M HA -0.036 4.444 4.480 0.000 0.000 0.260 946 M C 0.502 176.599 176.300 -0.339 0.000 1.076 946 M CA 1.233 56.387 55.300 -0.243 0.000 1.090 946 M CB -0.534 31.815 32.600 -0.418 0.000 1.418 946 M HN 0.315 nan 8.290 nan 0.000 0.486 947 H N -1.202 117.985 119.070 0.195 0.000 2.475 947 H HA 0.427 4.983 4.556 0.000 0.000 0.276 947 H C -0.111 175.207 175.328 -0.016 0.000 1.126 947 H CA -0.076 55.975 56.048 0.005 0.000 1.023 947 H CB 0.472 30.113 29.762 -0.201 0.000 1.669 947 H HN 0.248 nan 8.280 nan 0.000 0.573 948 R N 0.484 121.183 120.500 0.331 0.000 2.575 948 R HA 0.553 4.894 4.340 0.000 0.000 0.293 948 R C -0.811 175.890 176.300 0.668 0.000 0.983 948 R CA -0.620 55.745 56.100 0.442 0.000 0.887 948 R CB 1.898 32.447 30.300 0.414 0.000 1.184 948 R HN 0.324 nan 8.270 nan 0.000 0.445 949 G N 2.192 111.482 108.800 0.817 0.000 2.642 949 G HA2 0.635 4.596 3.960 0.000 0.000 0.293 949 G HA3 0.635 4.596 3.960 0.000 0.000 0.293 949 G C -2.087 173.247 174.900 0.722 0.000 1.341 949 G CA -0.435 45.123 45.100 0.763 0.000 0.916 949 G HN 0.403 nan 8.290 nan 0.000 0.474 950 F N 0.102 120.272 119.950 0.366 0.000 2.569 950 F HA 0.745 5.272 4.527 0.000 0.000 0.312 950 F C 0.242 176.202 175.800 0.267 0.000 1.109 950 F CA -0.112 57.994 58.000 0.176 0.000 0.919 950 F CB 2.376 41.427 39.000 0.086 0.000 1.211 950 F HN 0.865 nan 8.300 nan 0.000 0.446 951 G N 1.408 110.129 108.800 -0.132 0.000 2.727 951 G HA2 0.721 4.681 3.960 0.000 0.000 0.289 951 G HA3 0.721 4.681 3.960 0.000 0.000 0.289 951 G C -1.238 173.665 174.900 0.005 0.000 1.418 951 G CA -0.540 44.678 45.100 0.196 0.000 0.818 951 G HN 1.225 nan 8.290 nan 0.000 0.486 952 G N -1.807 107.100 108.800 0.179 0.000 2.355 952 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 952 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 952 G C -2.139 172.912 174.900 0.252 0.000 1.507 952 G CA -0.643 44.567 45.100 0.184 0.000 0.823 952 G HN 1.193 nan 8.290 nan 0.000 0.569 953 F N 1.831 121.808 119.950 0.045 0.000 2.458 953 F HA 0.731 5.258 4.527 0.000 0.000 0.336 953 F C 0.785 176.589 175.800 0.008 0.000 1.114 953 F CA 0.972 58.906 58.000 -0.109 0.000 0.987 953 F CB 1.363 40.002 39.000 -0.601 0.000 1.130 953 F HN 2.132 nan 8.300 nan 0.000 0.458 954 A N 5.607 128.144 122.820 -0.472 0.000 5.167 954 A HA -0.321 3.999 4.320 0.000 0.000 0.301 954 A C 1.474 178.977 177.584 -0.135 0.000 2.015 954 A CA 1.349 53.121 52.037 -0.441 0.000 0.715 954 A CB -1.535 16.883 19.000 -0.971 0.000 1.256 954 A HN 0.687 nan 8.150 nan 0.000 0.360 955 M N 0.488 120.029 119.600 -0.100 0.000 2.267 955 M HA -0.071 4.410 4.480 0.000 0.000 0.263 955 M C 2.211 178.491 176.300 -0.034 0.000 1.063 955 M CA 2.118 57.345 55.300 -0.122 0.000 1.090 955 M CB -2.006 30.528 32.600 -0.111 0.000 1.392 955 M HN 1.033 nan 8.290 nan 0.000 0.422 956 G N -0.663 108.213 108.800 0.128 0.000 2.484 956 G HA2 -0.000 3.960 3.960 0.000 0.000 0.218 956 G HA3 -0.000 3.960 3.960 0.000 0.000 0.218 956 G C 1.569 176.565 174.900 0.160 0.000 1.130 956 G CA 0.811 46.017 45.100 0.177 0.000 0.784 956 G HN 0.546 nan 8.290 nan 0.000 0.543 957 G N 0.948 109.820 108.800 0.121 0.000 2.402 957 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 957 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 957 G C 1.661 176.670 174.900 0.182 0.000 1.162 957 G CA 0.776 45.960 45.100 0.140 0.000 0.777 957 G HN 0.317 nan 8.290 nan 0.000 0.539 958 L N 1.436 122.747 121.223 0.146 0.000 2.012 958 L HA -0.103 4.238 4.340 0.000 0.000 0.210 958 L C 2.591 179.592 176.870 0.218 0.000 1.073 958 L CA 2.732 57.663 54.840 0.153 0.000 0.748 958 L CB -1.480 40.392 42.059 -0.313 0.000 0.891 958 L HN 0.229 nan 8.230 nan 0.000 0.431 959 T N -0.032 114.580 114.554 0.097 0.000 2.699 959 T HA -0.196 4.155 4.350 0.000 0.000 0.268 959 T C 1.807 176.575 174.700 0.114 0.000 1.036 959 T CA 2.159 64.340 62.100 0.135 0.000 1.147 959 T CB -0.469 68.501 68.868 0.169 0.000 0.862 959 T HN 0.464 nan 8.240 nan 0.000 0.446 960 T N 0.461 115.102 114.554 0.144 0.000 2.684 960 T HA -0.133 4.217 4.350 0.000 0.000 0.267 960 T C 1.607 176.257 174.700 -0.083 0.000 1.036 960 T CA 1.388 63.537 62.100 0.081 0.000 1.148 960 T CB -0.509 68.439 68.868 0.133 0.000 0.863 960 T HN 0.587 nan 8.240 nan 0.000 0.436 961 W N -0.010 121.280 121.300 -0.018 0.000 2.358 961 W HA -0.038 4.622 4.660 0.000 0.000 0.303 961 W C 2.053 178.271 176.519 -0.502 0.000 1.208 961 W CA 0.194 57.354 57.345 -0.310 0.000 1.274 961 W CB -0.538 28.761 29.460 -0.268 0.000 1.138 961 W HN 0.265 nan 8.180 nan 0.000 0.515 962 Y N -0.340 119.941 120.300 -0.032 0.000 2.293 962 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 962 Y C 2.356 178.054 175.900 -0.337 0.000 1.137 962 Y CA 1.246 59.260 58.100 -0.143 0.000 1.202 962 Y CB -1.014 37.480 38.460 0.056 0.000 0.990 962 Y HN -0.269 nan 8.280 nan 0.000 0.537 963 V N 0.055 119.884 119.914 -0.141 0.000 2.343 963 V HA -0.394 3.726 4.120 0.000 0.000 0.247 963 V C 2.398 178.385 176.094 -0.178 0.000 1.051 963 V CA 2.148 64.315 62.300 -0.222 0.000 1.036 963 V CB -0.621 30.831 31.823 -0.617 0.000 0.654 963 V HN 0.476 nan 8.190 nan 0.000 0.451 964 M N 0.562 119.964 119.600 -0.329 0.000 2.065 964 M HA -0.180 4.300 4.480 0.000 0.000 0.259 964 M C 2.190 178.174 176.300 -0.526 0.000 1.069 964 M CA 2.764 57.624 55.300 -0.732 0.000 1.110 964 M CB -0.176 31.736 32.600 -1.147 0.000 1.328 964 M HN 0.368 nan 8.290 nan 0.000 0.405 965 V N -1.651 117.936 119.914 -0.545 0.000 2.667 965 V HA -0.116 4.004 4.120 0.000 0.000 0.252 965 V C 1.382 177.221 176.094 -0.424 0.000 1.065 965 V CA 1.884 63.878 62.300 -0.511 0.000 1.083 965 V CB -1.076 30.383 31.823 -0.606 0.000 0.692 965 V HN 0.529 nan 8.190 nan 0.000 0.468 966 N N -0.747 117.677 118.700 -0.459 0.000 2.254 966 N HA 0.175 4.915 4.740 0.000 0.000 0.190 966 N C 0.500 175.865 175.510 -0.243 0.000 1.107 966 N CA 0.971 53.759 53.050 -0.437 0.000 0.869 966 N CB 0.774 38.719 38.487 -0.903 0.000 0.983 966 N HN 0.580 nan 8.380 nan 0.000 0.487 967 C N 0.492 119.705 119.300 -0.145 0.000 3.245 967 C HA 0.355 4.815 4.460 0.000 0.000 0.254 967 C C 1.979 177.043 174.990 0.124 0.000 1.931 967 C CA -0.590 58.428 59.018 -0.001 0.000 1.726 967 C CB -1.060 26.803 27.740 0.205 0.000 3.348 967 C HN 0.294 nan 8.230 nan 0.000 0.458 968 L N 1.978 123.222 121.223 0.036 0.000 2.187 968 L HA -0.162 4.178 4.340 0.000 0.000 0.213 968 L C 2.513 179.464 176.870 0.136 0.000 1.100 968 L CA 1.934 56.842 54.840 0.113 0.000 0.765 968 L CB -0.200 41.828 42.059 -0.053 0.000 0.904 968 L HN 0.538 nan 8.230 nan 0.000 0.437 969 D N -1.170 119.265 120.400 0.059 0.000 2.218 969 D HA -0.259 4.381 4.640 0.000 0.000 0.204 969 D C 1.651 178.146 176.300 0.325 0.000 0.976 969 D CA 1.552 55.617 54.000 0.109 0.000 0.853 969 D CB -0.263 40.530 40.800 -0.012 0.000 0.939 969 D HN 0.305 nan 8.370 nan 0.000 0.481 970 Y N 0.026 120.402 120.300 0.128 0.000 2.498 970 Y HA 0.351 4.901 4.550 0.000 0.000 0.259 970 Y C 0.623 176.645 175.900 0.205 0.000 1.086 970 Y CA -0.684 57.500 58.100 0.139 0.000 1.287 970 Y CB 0.807 39.325 38.460 0.097 0.000 1.146 970 Y HN -0.195 nan 8.280 nan 0.000 0.523 971 V N -0.417 119.735 119.914 0.398 0.000 2.686 971 V HA 0.627 4.747 4.120 0.000 0.000 0.306 971 V C 0.376 176.577 176.094 0.178 0.000 1.065 971 V CA -0.370 62.110 62.300 0.300 0.000 0.894 971 V CB 1.517 33.537 31.823 0.328 0.000 1.004 971 V HN 0.045 nan 8.190 nan 0.000 0.424 972 A N 3.247 126.109 122.820 0.069 0.000 2.085 972 A HA 0.411 4.731 4.320 0.000 0.000 0.208 972 A C 0.185 177.586 177.584 -0.305 0.000 1.191 972 A CA 0.647 52.689 52.037 0.009 0.000 0.799 972 A CB 0.250 19.272 19.000 0.036 0.000 0.877 972 A HN 0.669 nan 8.150 nan 0.000 0.473 973 Y N -1.113 118.903 120.300 -0.472 0.000 2.376 973 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 973 Y C -0.985 174.454 175.900 -0.767 0.000 0.965 973 Y CA -1.062 56.641 58.100 -0.662 0.000 1.078 973 Y CB 1.437 39.187 38.460 -1.184 0.000 1.193 973 Y HN 0.126 nan 8.280 nan 0.000 0.452 974 F N 3.544 123.599 119.950 0.175 0.000 2.529 974 F HA 0.516 5.043 4.527 0.000 0.000 0.320 974 F C -0.091 176.010 175.800 0.502 0.000 1.118 974 F CA -0.934 57.260 58.000 0.324 0.000 0.915 974 F CB 1.963 41.034 39.000 0.118 0.000 1.161 974 F HN 0.319 nan 8.300 nan 0.000 0.445 975 M N 6.302 126.312 119.600 0.683 0.000 2.488 975 M HA 0.329 4.809 4.480 0.000 0.000 0.204 975 M C -2.871 173.642 176.300 0.354 0.000 0.969 975 M CA -1.803 53.855 55.300 0.597 0.000 0.720 975 M CB 0.933 33.898 32.600 0.609 0.000 1.427 975 M HN 0.129 nan 8.290 nan 0.000 0.427 976 P HA 0.245 nan 4.420 nan 0.000 0.276 976 P C -1.362 176.079 177.300 0.236 0.000 1.243 976 P CA 0.003 63.094 63.100 -0.015 0.000 0.768 976 P CB 0.675 31.984 31.700 -0.651 0.000 0.856 977 L N 2.650 124.046 121.223 0.288 0.000 2.319 977 L HA 0.281 4.621 4.340 0.000 0.000 0.281 977 L C 0.535 177.653 176.870 0.414 0.000 1.005 977 L CA -0.672 54.400 54.840 0.386 0.000 0.828 977 L CB 1.157 43.439 42.059 0.372 0.000 1.227 977 L HN 0.346 nan 8.230 nan 0.000 0.415 978 S N 1.712 117.682 115.700 0.449 0.000 3.631 978 S HA -0.131 4.339 4.470 0.000 0.000 0.366 978 S C 0.220 175.027 174.600 0.345 0.000 0.993 978 S CA 0.702 59.168 58.200 0.442 0.000 1.167 978 S CB -1.069 62.447 63.200 0.526 0.000 0.909 978 S HN 1.105 nan 8.310 nan 0.000 0.478 979 G N 0.623 109.646 108.800 0.371 0.000 2.755 979 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 979 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 979 G C -1.232 173.987 174.900 0.532 0.000 1.441 979 G CA -0.366 44.948 45.100 0.357 0.000 0.964 979 G HN 0.260 nan 8.290 nan 0.000 0.540 980 D N -0.497 120.157 120.400 0.423 0.000 2.487 980 D HA 0.378 5.018 4.640 0.000 0.000 0.262 980 D C -0.992 175.397 176.300 0.148 0.000 1.130 980 D CA -0.876 53.274 54.000 0.250 0.000 1.038 980 D CB 1.716 42.614 40.800 0.163 0.000 1.142 980 D HN 0.210 nan 8.370 nan 0.000 0.575 981 Y N 0.582 120.597 120.300 -0.475 0.000 2.477 981 Y HA 0.281 4.831 4.550 0.000 0.000 0.349 981 Y C -0.998 174.988 175.900 0.144 0.000 0.977 981 Y CA -1.806 56.106 58.100 -0.314 0.000 1.214 981 Y CB 0.304 38.317 38.460 -0.745 0.000 1.124 981 Y HN 0.244 nan 8.280 nan 0.000 0.521 982 W N 8.124 129.428 121.300 0.006 0.000 1.864 982 W HA 0.232 4.892 4.660 0.000 0.000 0.425 982 W C -1.093 175.337 176.519 -0.148 0.000 0.791 982 W CA -1.109 56.197 57.345 -0.066 0.000 1.650 982 W CB -1.145 28.356 29.460 0.068 0.000 1.791 982 W HN 0.553 nan 8.180 nan 0.000 0.266 983 Y N 1.548 121.544 120.300 -0.506 0.000 2.441 983 Y HA 0.534 5.084 4.550 0.000 0.000 0.345 983 Y C 0.103 175.729 175.900 -0.456 0.000 1.129 983 Y CA -0.254 57.511 58.100 -0.558 0.000 1.333 983 Y CB 0.720 38.553 38.460 -1.044 0.000 1.104 983 Y HN 0.412 nan 8.280 nan 0.000 0.551 984 G N 3.044 111.550 108.800 -0.491 0.000 2.321 984 G HA2 -0.072 3.888 3.960 0.000 0.000 0.339 984 G HA3 -0.072 3.888 3.960 0.000 0.000 0.339 984 G C -0.798 173.937 174.900 -0.274 0.000 1.518 984 G CA -0.838 44.019 45.100 -0.406 0.000 0.994 984 G HN 0.331 nan 8.290 nan 0.000 0.668 985 N N -0.486 118.076 118.700 -0.230 0.000 2.280 985 N HA 0.218 4.959 4.740 0.000 0.000 0.192 985 N C 0.710 176.130 175.510 -0.151 0.000 1.109 985 N CA 0.901 53.844 53.050 -0.180 0.000 0.855 985 N CB 0.767 39.160 38.487 -0.157 0.000 0.974 985 N HN 1.070 nan 8.380 nan 0.000 0.482 986 S N -1.489 114.121 115.700 -0.150 0.000 2.596 986 S HA 0.486 4.957 4.470 0.000 0.000 0.270 986 S C -2.574 171.949 174.600 -0.127 0.000 1.155 986 S CA -1.041 57.085 58.200 -0.124 0.000 0.827 986 S CB 2.519 65.658 63.200 -0.102 0.000 1.130 986 S HN -0.318 nan 8.310 nan 0.000 0.467 987 P HA -0.058 nan 4.420 nan 0.000 0.218 987 P C 1.110 178.349 177.300 -0.102 0.000 1.148 987 P CA 1.296 64.326 63.100 -0.116 0.000 0.822 987 P CB 0.007 31.644 31.700 -0.106 0.000 0.784 988 Q N -0.555 119.194 119.800 -0.085 0.000 2.119 988 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 988 Q C 1.852 177.808 176.000 -0.073 0.000 0.972 988 Q CA 1.382 57.144 55.803 -0.069 0.000 0.847 988 Q CB -1.001 27.703 28.738 -0.057 0.000 0.903 988 Q HN 0.264 nan 8.270 nan 0.000 0.433 989 D N 0.356 120.699 120.400 -0.094 0.000 2.117 989 D HA -0.133 4.508 4.640 0.000 0.000 0.197 989 D C 1.544 177.802 176.300 -0.070 0.000 0.987 989 D CA 1.113 55.051 54.000 -0.103 0.000 0.829 989 D CB 0.000 40.697 40.800 -0.172 0.000 0.961 989 D HN 0.254 nan 8.370 nan 0.000 0.460 990 K N 0.694 121.037 120.400 -0.095 0.000 2.026 990 K HA -0.040 4.280 4.320 0.000 0.000 0.208 990 K C 2.195 178.803 176.600 0.013 0.000 1.048 990 K CA 1.197 57.458 56.287 -0.043 0.000 0.929 990 K CB -0.129 32.299 32.500 -0.120 0.000 0.713 990 K HN 0.011 nan 8.250 nan 0.000 0.439 991 A N 2.024 124.806 122.820 -0.063 0.000 1.933 991 A HA -0.188 4.132 4.320 0.000 0.000 0.218 991 A C 1.795 179.334 177.584 -0.074 0.000 1.175 991 A CA 1.677 53.670 52.037 -0.074 0.000 0.628 991 A CB -0.470 18.492 19.000 -0.064 0.000 0.814 991 A HN 0.230 nan 8.150 nan 0.000 0.444 992 N N -0.188 118.477 118.700 -0.057 0.000 2.244 992 N HA -0.101 4.639 4.740 0.000 0.000 0.183 992 N C 2.000 177.470 175.510 -0.065 0.000 1.016 992 N CA 1.404 54.412 53.050 -0.071 0.000 0.866 992 N CB -0.432 38.028 38.487 -0.045 0.000 0.980 992 N HN 0.500 nan 8.380 nan 0.000 0.430 993 S N 0.732 116.441 115.700 0.015 0.000 2.368 993 S HA 0.018 4.488 4.470 0.000 0.000 0.225 993 S C 1.979 176.521 174.600 -0.097 0.000 1.030 993 S CA 0.601 58.828 58.200 0.045 0.000 0.999 993 S CB -0.195 63.165 63.200 0.267 0.000 0.844 993 S HN 0.213 nan 8.310 nan 0.000 0.459 994 I N 1.694 122.193 120.570 -0.119 0.000 2.226 994 I HA -0.139 4.031 4.170 0.000 0.000 0.245 994 I C 2.865 178.782 176.117 -0.335 0.000 1.100 994 I CA 1.118 62.270 61.300 -0.246 0.000 1.374 994 I CB -0.552 37.335 38.000 -0.190 0.000 1.057 994 I HN 0.402 nan 8.210 nan 0.000 0.413 995 A N 0.486 123.077 122.820 -0.382 0.000 1.902 995 A HA -0.237 4.083 4.320 0.000 0.000 0.217 995 A C 2.204 179.519 177.584 -0.448 0.000 1.181 995 A CA 1.797 53.403 52.037 -0.719 0.000 0.623 995 A CB -0.597 17.923 19.000 -0.801 0.000 0.818 995 A HN 0.449 nan 8.150 nan 0.000 0.443 996 E N -0.303 119.740 120.200 -0.261 0.000 2.110 996 E HA -0.080 4.270 4.350 0.000 0.000 0.193 996 E C 2.298 178.791 176.600 -0.179 0.000 0.988 996 E CA 0.891 57.193 56.400 -0.164 0.000 0.804 996 E CB -0.285 29.353 29.700 -0.104 0.000 0.745 996 E HN 0.628 nan 8.360 nan 0.000 0.458 997 A N 1.105 123.787 122.820 -0.231 0.000 1.902 997 A HA -0.186 4.134 4.320 0.000 0.000 0.217 997 A C 2.169 179.595 177.584 -0.263 0.000 1.181 997 A CA 1.137 53.025 52.037 -0.249 0.000 0.623 997 A CB -0.581 18.233 19.000 -0.311 0.000 0.818 997 A HN 0.140 nan 8.150 nan 0.000 0.443 998 I N 0.059 120.424 120.570 -0.340 0.000 2.179 998 I HA -0.316 3.854 4.170 0.000 0.000 0.242 998 I C 2.300 178.317 176.117 -0.167 0.000 1.088 998 I CA 1.719 62.803 61.300 -0.361 0.000 1.357 998 I CB -0.629 37.055 38.000 -0.527 0.000 1.051 998 I HN 0.453 nan 8.210 nan 0.000 0.409 999 N N 0.508 119.147 118.700 -0.102 0.000 2.036 999 N HA -0.211 4.529 4.740 0.000 0.000 0.195 999 N C 1.964 177.440 175.510 -0.057 0.000 1.037 999 N CA 1.180 54.209 53.050 -0.036 0.000 0.855 999 N CB -0.159 38.320 38.487 -0.013 0.000 1.033 999 N HN 0.289 nan 8.380 nan 0.000 0.423 1000 R N 0.596 121.046 120.500 -0.082 0.000 2.096 1000 R HA -0.089 4.251 4.340 0.000 0.000 0.235 1000 R C 2.573 178.832 176.300 -0.068 0.000 1.127 1000 R CA 1.513 57.569 56.100 -0.072 0.000 0.968 1000 R CB -0.318 29.930 30.300 -0.087 0.000 0.861 1000 R HN 0.344 nan 8.270 nan 0.000 0.440 1001 S N -0.711 114.937 115.700 -0.087 0.000 2.423 1001 S HA -0.038 4.433 4.470 0.000 0.000 0.231 1001 S C 1.677 176.258 174.600 -0.031 0.000 1.014 1001 S CA 1.010 59.171 58.200 -0.066 0.000 0.965 1001 S CB 0.001 63.147 63.200 -0.090 0.000 0.785 1001 S HN 0.539 nan 8.310 nan 0.000 0.495 1002 G N 0.733 109.515 108.800 -0.030 0.000 2.184 1002 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 1002 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 1002 G C 0.030 174.934 174.900 0.006 0.000 0.975 1002 G CA 0.431 45.524 45.100 -0.011 0.000 0.642 1002 G HN 0.582 nan 8.290 nan 0.000 0.536 1003 L N 1.641 122.877 121.223 0.021 0.000 2.452 1003 L HA 0.474 4.814 4.340 0.000 0.000 0.267 1003 L C 1.557 178.479 176.870 0.086 0.000 1.188 1003 L CA 0.192 55.074 54.840 0.069 0.000 0.821 1003 L CB 0.971 43.113 42.059 0.139 0.000 1.102 1003 L HN 0.455 nan 8.230 nan 0.000 0.470 1004 S N 1.405 117.124 115.700 0.031 0.000 2.645 1004 S HA 0.187 4.657 4.470 0.000 0.000 0.266 1004 S C 0.691 175.187 174.600 -0.172 0.000 1.258 1004 S CA -0.668 57.507 58.200 -0.042 0.000 0.990 1004 S CB 0.990 64.149 63.200 -0.068 0.000 0.967 1004 S HN 0.600 nan 8.310 nan 0.000 0.556 1005 K N 0.150 120.378 120.400 -0.287 0.000 2.515 1005 K HA 0.056 4.376 4.320 0.000 0.000 0.196 1005 K C 1.110 177.251 176.600 -0.766 0.000 1.038 1005 K CA 0.407 56.314 56.287 -0.634 0.000 0.967 1005 K CB -0.065 32.214 32.500 -0.369 0.000 0.780 1005 K HN 0.398 nan 8.250 nan 0.000 0.483 1006 R N 0.797 121.022 120.500 -0.457 0.000 2.356 1006 R HA 0.063 4.403 4.340 0.000 0.000 0.234 1006 R C 0.365 176.486 176.300 -0.298 0.000 0.929 1006 R CA 0.399 56.314 56.100 -0.309 0.000 1.084 1006 R CB 0.162 30.419 30.300 -0.072 0.000 1.105 1006 R HN 0.335 nan 8.270 nan 0.000 0.515 1007 E N -0.408 119.486 120.200 -0.509 0.000 2.676 1007 E HA 0.098 4.449 4.350 0.000 0.000 0.222 1007 E C -0.907 175.547 176.600 -0.244 0.000 0.968 1007 E CA -0.130 56.143 56.400 -0.211 0.000 1.090 1007 E CB 0.727 30.406 29.700 -0.035 0.000 1.066 1007 E HN 0.199 nan 8.360 nan 0.000 0.496 1008 Y N -2.003 117.898 120.300 -0.664 0.000 2.552 1008 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 1008 Y C -1.329 173.940 175.900 -1.052 0.000 1.094 1008 Y CA -1.793 55.998 58.100 -0.514 0.000 1.028 1008 Y CB 0.882 39.245 38.460 -0.162 0.000 1.321 1008 Y HN -0.261 nan 8.280 nan 0.000 0.456 1009 F N 1.385 121.237 119.950 -0.163 0.000 2.588 1009 F HA 0.653 5.180 4.527 0.000 0.000 0.314 1009 F C -1.197 174.633 175.800 0.051 0.000 1.134 1009 F CA -1.160 56.608 58.000 -0.386 0.000 0.961 1009 F CB 2.482 40.869 39.000 -1.023 0.000 1.239 1009 F HN 0.435 nan 8.300 nan 0.000 0.448 1010 V N 3.692 123.830 119.914 0.374 0.000 2.407 1010 V HA 0.365 4.485 4.120 0.000 0.000 0.291 1010 V C -1.303 175.257 176.094 0.777 0.000 1.018 1010 V CA -0.681 61.955 62.300 0.560 0.000 0.842 1010 V CB 1.815 33.888 31.823 0.417 0.000 0.996 1010 V HN 0.562 nan 8.190 nan 0.000 0.426 1011 F N 5.124 125.499 119.950 0.709 0.000 2.359 1011 F HA 0.792 5.319 4.527 0.000 0.000 0.370 1011 F C 0.447 176.540 175.800 0.489 0.000 1.077 1011 F CA -0.926 57.489 58.000 0.692 0.000 1.136 1011 F CB 0.768 40.256 39.000 0.814 0.000 1.387 1011 F HN 0.565 nan 8.300 nan 0.000 0.468 1012 A N 3.729 126.939 122.820 0.649 0.000 2.302 1012 A HA 0.930 5.250 4.320 0.000 0.000 0.285 1012 A C -0.732 177.228 177.584 0.627 0.000 1.105 1012 A CA 0.145 52.526 52.037 0.573 0.000 0.816 1012 A CB 0.627 19.924 19.000 0.496 0.000 1.067 1012 A HN 1.177 nan 8.150 nan 0.000 0.489 1013 A N 0.240 123.375 122.820 0.525 0.000 2.594 1013 A HA 0.851 5.171 4.320 0.000 0.000 0.295 1013 A C -0.404 177.289 177.584 0.183 0.000 1.071 1013 A CA 0.190 52.369 52.037 0.238 0.000 0.685 1013 A CB 1.486 20.544 19.000 0.096 0.000 1.285 1013 A HN 1.693 nan 8.150 nan 0.000 0.405 1014 T N -0.808 113.653 114.554 -0.155 0.000 2.661 1014 T HA 0.657 5.007 4.350 0.000 0.000 0.305 1014 T C -0.146 174.413 174.700 -0.235 0.000 1.441 1014 T CA 0.242 62.358 62.100 0.026 0.000 0.999 1014 T CB 1.244 70.326 68.868 0.356 0.000 1.650 1014 T HN 1.858 nan 8.240 nan 0.000 0.489 1015 G N 0.580 109.413 108.800 0.056 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 1.170 176.006 174.900 -0.108 0.000 1.142 1015 G CA 0.275 45.336 45.100 -0.064 0.000 0.902 1015 G HN 0.978 nan 8.290 nan 0.000 0.491 1016 S N 0.022 115.581 115.700 -0.235 0.000 2.474 1016 S HA -0.031 4.439 4.470 0.000 0.000 0.235 1016 S C 0.977 175.417 174.600 -0.267 0.000 0.997 1016 S CA 1.049 59.045 58.200 -0.339 0.000 0.949 1016 S CB 0.117 63.128 63.200 -0.314 0.000 0.766 1016 S HN 0.501 nan 8.310 nan 0.000 0.517 1017 E N 1.254 121.368 120.200 -0.145 0.000 2.558 1017 E HA 0.228 4.578 4.350 0.000 0.000 0.205 1017 E C -0.737 175.888 176.600 0.041 0.000 1.006 1017 E CA -0.090 56.270 56.400 -0.065 0.000 0.961 1017 E CB 0.148 29.811 29.700 -0.062 0.000 1.044 1017 E HN 0.532 nan 8.360 nan 0.000 0.465 1018 D N 1.341 121.801 120.400 0.100 0.000 2.280 1018 D HA 0.069 4.709 4.640 0.000 0.000 0.243 1018 D C 1.782 178.230 176.300 0.246 0.000 1.129 1018 D CA -0.352 53.796 54.000 0.247 0.000 0.848 1018 D CB 1.043 42.044 40.800 0.334 0.000 1.107 1018 D HN 0.036 nan 8.370 nan 0.000 0.471 1019 I N 1.836 122.519 120.570 0.188 0.000 2.236 1019 I HA -0.293 3.877 4.170 0.000 0.000 0.249 1019 I C 1.803 178.023 176.117 0.171 0.000 1.102 1019 I CA 1.512 62.884 61.300 0.120 0.000 1.365 1019 I CB -0.423 37.580 38.000 0.004 0.000 1.051 1019 I HN 0.279 nan 8.210 nan 0.000 0.420 1020 A N 0.232 123.195 122.820 0.238 0.000 2.121 1020 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1020 A C 2.242 180.005 177.584 0.297 0.000 1.154 1020 A CA 1.164 53.362 52.037 0.269 0.000 0.679 1020 A CB -1.108 18.104 19.000 0.353 0.000 0.795 1020 A HN 0.700 nan 8.150 nan 0.000 0.458 1021 Y N 0.865 121.292 120.300 0.212 0.000 2.193 1021 Y HA -0.223 4.327 4.550 0.000 0.000 0.285 1021 Y C 2.481 178.475 175.900 0.157 0.000 1.166 1021 Y CA 1.264 59.495 58.100 0.218 0.000 1.181 1021 Y CB -0.422 38.133 38.460 0.158 0.000 0.976 1021 Y HN 0.333 nan 8.280 nan 0.000 0.520 1022 A N 0.414 123.381 122.820 0.245 0.000 1.940 1022 A HA -0.229 4.091 4.320 0.000 0.000 0.219 1022 A C 1.994 179.578 177.584 -0.001 0.000 1.176 1022 A CA 2.085 54.197 52.037 0.124 0.000 0.631 1022 A CB -0.576 18.495 19.000 0.119 0.000 0.814 1022 A HN 0.643 nan 8.150 nan 0.000 0.446 1023 N N -1.294 117.419 118.700 0.021 0.000 2.415 1023 N HA 0.110 4.850 4.740 0.000 0.000 0.174 1023 N C 1.730 177.211 175.510 -0.048 0.000 1.048 1023 N CA 0.835 53.880 53.050 -0.008 0.000 0.895 1023 N CB -0.233 38.285 38.487 0.051 0.000 1.036 1023 N HN 0.482 nan 8.380 nan 0.000 0.449 1024 M N 0.769 120.352 119.600 -0.028 0.000 2.099 1024 M HA -0.114 4.366 4.480 0.000 0.000 0.262 1024 M C 1.857 177.962 176.300 -0.325 0.000 1.067 1024 M CA 1.312 56.542 55.300 -0.116 0.000 1.124 1024 M CB -0.352 32.257 32.600 0.015 0.000 1.353 1024 M HN 0.030 nan 8.290 nan 0.000 0.410 1025 N N 0.222 118.686 118.700 -0.393 0.000 2.069 1025 N HA -0.108 4.632 4.740 0.000 0.000 0.191 1025 N C -1.079 174.269 175.510 -0.271 0.000 1.031 1025 N CA 1.604 54.402 53.050 -0.421 0.000 0.852 1025 N CB -0.917 37.155 38.487 -0.692 0.000 1.018 1025 N HN 0.075 nan 8.380 nan 0.000 0.423 1026 P HA -0.154 nan 4.420 nan 0.000 0.217 1026 P C 1.132 178.338 177.300 -0.156 0.000 1.150 1026 P CA 1.151 64.163 63.100 -0.147 0.000 0.832 1026 P CB -0.077 31.553 31.700 -0.117 0.000 0.787 1027 Q N -0.457 119.227 119.800 -0.194 0.000 2.084 1027 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 1027 Q C 1.922 177.806 176.000 -0.193 0.000 0.978 1027 Q CA 1.392 57.066 55.803 -0.215 0.000 0.844 1027 Q CB -0.381 28.180 28.738 -0.295 0.000 0.898 1027 Q HN 0.074 nan 8.270 nan 0.000 0.426 1028 I N 1.421 121.851 120.570 -0.232 0.000 2.226 1028 I HA -0.235 3.935 4.170 0.000 0.000 0.245 1028 I C 2.224 178.322 176.117 -0.030 0.000 1.100 1028 I CA 1.332 62.557 61.300 -0.125 0.000 1.374 1028 I CB -1.196 36.507 38.000 -0.495 0.000 1.057 1028 I HN 0.308 nan 8.210 nan 0.000 0.413 1029 E N 0.891 121.031 120.200 -0.101 0.000 2.110 1029 E HA -0.138 4.212 4.350 0.000 0.000 0.193 1029 E C 2.320 178.908 176.600 -0.020 0.000 0.988 1029 E CA 1.396 57.758 56.400 -0.062 0.000 0.804 1029 E CB -0.184 29.471 29.700 -0.075 0.000 0.745 1029 E HN 0.461 nan 8.360 nan 0.000 0.458 1030 A N 0.804 123.600 122.820 -0.041 0.000 1.930 1030 A HA -0.133 4.187 4.320 0.000 0.000 0.217 1030 A C 2.262 179.852 177.584 0.010 0.000 1.175 1030 A CA 1.421 53.442 52.037 -0.026 0.000 0.627 1030 A CB -0.456 18.508 19.000 -0.060 0.000 0.815 1030 A HN 0.168 nan 8.150 nan 0.000 0.443 1031 M N -0.725 118.874 119.600 -0.002 0.000 2.175 1031 M HA -0.131 4.349 4.480 0.000 0.000 0.264 1031 M C 2.015 178.424 176.300 0.183 0.000 1.063 1031 M CA 1.460 56.753 55.300 -0.012 0.000 1.119 1031 M CB -0.287 32.092 32.600 -0.369 0.000 1.377 1031 M HN 0.292 nan 8.290 nan 0.000 0.415 1032 K N 0.398 120.968 120.400 0.283 0.000 2.152 1032 K HA -0.097 4.223 4.320 0.000 0.000 0.206 1032 K C 1.929 178.665 176.600 0.227 0.000 1.048 1032 K CA 1.399 57.885 56.287 0.331 0.000 0.933 1032 K CB -0.220 32.353 32.500 0.123 0.000 0.721 1032 K HN 0.313 nan 8.250 nan 0.000 0.447 1033 A N 1.023 123.931 122.820 0.147 0.000 2.167 1033 A HA 0.041 4.361 4.320 0.000 0.000 0.214 1033 A C 0.862 178.527 177.584 0.136 0.000 1.151 1033 A CA 0.310 52.413 52.037 0.110 0.000 0.735 1033 A CB -0.251 18.785 19.000 0.062 0.000 0.802 1033 A HN 0.102 nan 8.150 nan 0.000 0.467 1034 L N 0.406 121.746 121.223 0.195 0.000 2.417 1034 L HA 0.161 4.501 4.340 0.000 0.000 0.268 1034 L C -1.017 175.986 176.870 0.222 0.000 1.158 1034 L CA -1.582 53.400 54.840 0.236 0.000 0.819 1034 L CB 0.580 42.819 42.059 0.300 0.000 1.112 1034 L HN 0.109 nan 8.230 nan 0.000 0.458 1035 P HA -0.130 nan 4.420 nan 0.000 0.226 1035 P C 0.817 178.054 177.300 -0.105 0.000 1.153 1035 P CA 1.280 64.374 63.100 -0.011 0.000 0.777 1035 P CB 0.064 31.690 31.700 -0.123 0.000 0.794 1036 H N -1.408 117.582 119.070 -0.133 0.000 2.524 1036 H HA 0.132 4.688 4.556 0.000 0.000 0.282 1036 H C 0.213 175.221 175.328 -0.532 0.000 1.016 1036 H CA 0.636 56.478 56.048 -0.343 0.000 1.270 1036 H CB -0.580 28.848 29.762 -0.556 0.000 1.394 1036 H HN 0.150 nan 8.280 nan 0.000 0.568 1037 F N 0.504 120.544 119.950 0.151 0.000 2.507 1037 F HA 0.302 4.829 4.527 0.000 0.000 0.325 1037 F C -0.569 175.350 175.800 0.198 0.000 1.116 1037 F CA -1.355 56.726 58.000 0.134 0.000 0.930 1037 F CB 1.637 40.663 39.000 0.044 0.000 1.146 1037 F HN -0.155 nan 8.300 nan 0.000 0.447 1038 D N 2.365 122.990 120.400 0.376 0.000 2.414 1038 D HA 0.093 4.734 4.640 0.000 0.000 0.232 1038 D C -1.050 175.494 176.300 0.408 0.000 1.070 1038 D CA -0.269 53.919 54.000 0.313 0.000 0.839 1038 D CB 0.931 41.830 40.800 0.165 0.000 1.079 1038 D HN 0.397 nan 8.370 nan 0.000 0.521 1039 Y N 2.490 122.979 120.300 0.316 0.000 2.480 1039 Y HA 0.368 4.918 4.550 0.000 0.000 0.341 1039 Y C 0.161 176.195 175.900 0.224 0.000 1.031 1039 Y CA 0.537 58.802 58.100 0.276 0.000 1.295 1039 Y CB 0.603 39.167 38.460 0.174 0.000 1.162 1039 Y HN 0.272 nan 8.280 nan 0.000 0.523 1040 T N 2.354 116.807 114.554 -0.168 0.000 3.094 1040 T HA 0.116 4.466 4.350 0.000 0.000 0.373 1040 T C 0.295 174.869 174.700 -0.210 0.000 1.806 1040 T CA -0.150 61.879 62.100 -0.117 0.000 1.107 1040 T CB -0.108 68.779 68.868 0.032 0.000 1.632 1040 T HN 0.557 nan 8.240 nan 0.000 0.488 1041 S N 1.552 116.882 115.700 -0.616 0.000 2.561 1041 S HA 0.110 4.580 4.470 0.000 0.000 0.225 1041 S C 0.548 174.887 174.600 -0.435 0.000 0.977 1041 S CA 0.349 58.027 58.200 -0.869 0.000 0.926 1041 S CB -0.121 62.175 63.200 -1.506 0.000 0.769 1041 S HN 0.705 nan 8.310 nan 0.000 0.533 1042 D N 1.277 121.556 120.400 -0.202 0.000 2.402 1042 D HA 0.143 4.783 4.640 0.000 0.000 0.235 1042 D C -0.215 175.949 176.300 -0.227 0.000 1.226 1042 D CA -0.789 53.066 54.000 -0.242 0.000 0.918 1042 D CB -0.269 40.467 40.800 -0.107 0.000 1.043 1042 D HN 0.095 nan 8.370 nan 0.000 0.506 1043 F N 1.316 120.886 119.950 -0.632 0.000 2.802 1043 F HA -0.054 4.473 4.527 0.000 0.000 0.300 1043 F C 2.505 178.153 175.800 -0.254 0.000 1.168 1043 F CA 0.195 58.047 58.000 -0.247 0.000 1.433 1043 F CB -0.932 38.063 39.000 -0.009 0.000 1.115 1043 F HN 0.359 nan 8.300 nan 0.000 0.582 1044 S N -1.107 114.377 115.700 -0.359 0.000 2.522 1044 S HA -0.033 4.437 4.470 0.000 0.000 0.227 1044 S C 1.614 176.248 174.600 0.056 0.000 0.986 1044 S CA 0.465 58.666 58.200 0.001 0.000 0.929 1044 S CB -0.053 63.204 63.200 0.095 0.000 0.769 1044 S HN 0.391 nan 8.310 nan 0.000 0.529 1045 K N 0.169 120.595 120.400 0.043 0.000 2.325 1045 K HA 0.377 4.697 4.320 0.000 0.000 0.203 1045 K C 1.147 177.809 176.600 0.103 0.000 1.128 1045 K CA 0.543 56.871 56.287 0.069 0.000 0.931 1045 K CB 0.441 32.971 32.500 0.050 0.000 1.125 1045 K HN 0.374 nan 8.250 nan 0.000 0.487 1046 G N 0.978 109.878 108.800 0.167 0.000 3.135 1046 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 1046 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 1046 G C -0.801 174.259 174.900 0.267 0.000 1.302 1046 G CA -0.353 44.856 45.100 0.183 0.000 0.880 1046 G HN 0.214 nan 8.290 nan 0.000 0.574 1047 N N -1.908 116.929 118.700 0.228 0.000 2.162 1047 N HA 0.227 4.967 4.740 0.000 0.000 0.232 1047 N C -1.029 174.632 175.510 0.252 0.000 1.361 1047 N CA -0.244 52.792 53.050 -0.023 0.000 0.786 1047 N CB 0.665 38.846 38.487 -0.510 0.000 1.290 1047 N HN 0.345 nan 8.380 nan 0.000 0.505 1048 F N 1.198 121.319 119.950 0.285 0.000 2.605 1048 F HA 0.651 5.178 4.527 0.000 0.000 0.320 1048 F C -2.146 173.687 175.800 0.054 0.000 1.159 1048 F CA -1.359 56.785 58.000 0.239 0.000 0.999 1048 F CB 1.154 40.297 39.000 0.238 0.000 1.258 1048 F HN -0.002 nan 8.300 nan 0.000 0.464 1049 Y N 6.020 126.103 120.300 -0.362 0.000 2.581 1049 Y HA 0.617 5.168 4.550 0.000 0.000 0.337 1049 Y C -2.297 173.348 175.900 -0.424 0.000 1.108 1049 Y CA -1.736 55.872 58.100 -0.819 0.000 1.033 1049 Y CB 1.729 39.647 38.460 -0.904 0.000 1.318 1049 Y HN 0.457 nan 8.280 nan 0.000 0.459 1050 F N 6.951 126.327 119.950 -0.957 0.000 2.610 1050 F HA 0.482 5.009 4.527 0.000 0.000 0.355 1050 F C -1.972 173.438 175.800 -0.650 0.000 1.140 1050 F CA -1.357 56.329 58.000 -0.523 0.000 1.037 1050 F CB 0.765 39.596 39.000 -0.282 0.000 1.287 1050 F HN 0.474 nan 8.300 nan 0.000 0.457 1051 L N 6.990 127.941 121.223 -0.452 0.000 2.281 1051 L HA 0.663 5.003 4.340 0.000 0.000 0.285 1051 L C -1.287 175.243 176.870 -0.566 0.000 1.074 1051 L CA -0.336 54.292 54.840 -0.354 0.000 0.817 1051 L CB 0.852 42.989 42.059 0.130 0.000 1.168 1051 L HN 0.392 nan 8.230 nan 0.000 0.434 1052 V N 5.644 125.233 119.914 -0.542 0.000 2.350 1052 V HA 0.507 4.627 4.120 0.000 0.000 0.285 1052 V C 0.353 176.226 176.094 -0.368 0.000 1.014 1052 V CA -0.592 61.394 62.300 -0.523 0.000 0.831 1052 V CB 1.296 32.831 31.823 -0.482 0.000 1.000 1052 V HN 0.885 nan 8.190 nan 0.000 0.433 1053 A N 7.724 130.258 122.820 -0.477 0.000 2.347 1053 A HA 0.688 5.008 4.320 0.000 0.000 0.287 1053 A C -2.496 174.853 177.584 -0.393 0.000 1.199 1053 A CA -1.430 50.259 52.037 -0.580 0.000 0.851 1053 A CB 0.056 18.398 19.000 -1.097 0.000 1.118 1053 A HN 0.606 nan 8.150 nan 0.000 0.525 1054 P HA 0.257 nan 4.420 nan 0.000 0.267 1054 P C 1.133 178.334 177.300 -0.164 0.000 1.209 1054 P CA 1.725 64.735 63.100 -0.150 0.000 0.763 1054 P CB 0.825 32.498 31.700 -0.045 0.000 0.816 1055 G N 2.398 111.091 108.800 -0.178 0.000 2.225 1055 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 1055 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 1055 G C 0.441 175.160 174.900 -0.302 0.000 0.988 1055 G CA 0.026 45.026 45.100 -0.167 0.000 0.625 1055 G HN 0.848 nan 8.290 nan 0.000 0.527 1056 A N 0.726 123.258 122.820 -0.480 0.000 2.388 1056 A HA 0.722 5.042 4.320 0.000 0.000 0.257 1056 A C 0.880 178.251 177.584 -0.356 0.000 1.095 1056 A CA 1.255 52.756 52.037 -0.893 0.000 0.791 1056 A CB 0.335 18.875 19.000 -0.766 0.000 1.029 1056 A HN 1.679 nan 8.150 nan 0.000 0.489 1057 T N -0.679 113.766 114.554 -0.181 0.000 2.922 1057 T HA 0.418 4.768 4.350 0.000 0.000 0.281 1057 T C 0.022 174.966 174.700 0.408 0.000 1.005 1057 T CA -0.367 61.853 62.100 0.200 0.000 0.982 1057 T CB 0.543 69.577 68.868 0.276 0.000 1.158 1057 T HN 0.637 nan 8.240 nan 0.000 0.566 1058 H N 0.220 119.489 119.070 0.331 0.000 3.216 1058 H HA 0.399 4.955 4.556 0.000 0.000 0.263 1058 H C -1.444 174.194 175.328 0.517 0.000 1.601 1058 H CA -0.001 56.294 56.048 0.412 0.000 1.509 1058 H CB -0.464 29.493 29.762 0.325 0.000 1.759 1058 H HN 0.569 nan 8.280 nan 0.000 0.533 1059 W N 4.927 126.275 121.300 0.080 0.000 3.624 1059 W HA 0.141 4.801 4.660 0.000 0.000 0.312 1059 W C -0.972 175.393 176.519 -0.257 0.000 1.203 1059 W CA -1.885 55.469 57.345 0.016 0.000 1.225 1059 W CB -0.000 29.550 29.460 0.151 0.000 1.321 1059 W HN 0.514 nan 8.180 nan 0.000 0.506 1060 W N 3.163 124.065 121.300 -0.664 0.000 2.341 1060 W HA -0.082 4.578 4.660 0.000 0.000 0.283 1060 W C 2.264 178.089 176.519 -1.156 0.000 1.215 1060 W CA 2.042 58.847 57.345 -0.900 0.000 1.211 1060 W CB -0.295 28.815 29.460 -0.584 0.000 1.131 1060 W HN 0.713 nan 8.180 nan 0.000 0.552 1061 G N -0.875 106.781 108.800 -1.907 0.000 2.442 1061 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 1061 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 1061 G C 0.957 175.188 174.900 -1.116 0.000 1.141 1061 G CA 1.206 45.034 45.100 -2.120 0.000 0.763 1061 G HN 0.289 nan 8.290 nan 0.000 0.554 1062 Y N -0.116 119.819 120.300 -0.609 0.000 2.301 1062 Y HA 0.116 4.667 4.550 0.000 0.000 0.295 1062 Y C 2.928 178.398 175.900 -0.717 0.000 1.119 1062 Y CA 0.213 58.140 58.100 -0.289 0.000 1.162 1062 Y CB -0.514 37.870 38.460 -0.127 0.000 1.046 1062 Y HN 0.018 nan 8.280 nan 0.000 0.538 1063 V N 1.906 121.349 119.914 -0.786 0.000 2.490 1063 V HA -0.297 3.823 4.120 0.000 0.000 0.250 1063 V C 2.378 178.140 176.094 -0.554 0.000 1.061 1063 V CA 2.096 63.742 62.300 -1.089 0.000 1.064 1063 V CB -0.766 30.322 31.823 -1.226 0.000 0.670 1063 V HN 0.451 nan 8.190 nan 0.000 0.461 1064 R N -0.137 120.166 120.500 -0.328 0.000 2.127 1064 R HA -0.215 4.125 4.340 0.000 0.000 0.238 1064 R C 2.023 178.183 176.300 -0.233 0.000 1.134 1064 R CA 2.022 57.990 56.100 -0.220 0.000 0.975 1064 R CB -0.873 29.212 30.300 -0.359 0.000 0.865 1064 R HN 0.536 nan 8.270 nan 0.000 0.447 1065 H N -0.110 118.933 119.070 -0.044 0.000 2.462 1065 H HA -0.057 4.500 4.556 0.000 0.000 0.292 1065 H C 1.658 177.194 175.328 0.346 0.000 1.049 1065 H CA 1.157 57.306 56.048 0.168 0.000 1.334 1065 H CB -0.200 29.715 29.762 0.254 0.000 1.404 1065 H HN 0.270 nan 8.280 nan 0.000 0.544 1066 Y N 0.754 121.235 120.300 0.302 0.000 2.224 1066 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 1066 Y C 2.703 178.626 175.900 0.038 0.000 1.146 1066 Y CA 0.042 58.263 58.100 0.202 0.000 1.182 1066 Y CB -0.961 37.593 38.460 0.157 0.000 0.983 1066 Y HN 0.120 nan 8.280 nan 0.000 0.524 1067 I N -1.345 119.320 120.570 0.158 0.000 2.252 1067 I HA -0.340 3.830 4.170 0.000 0.000 0.245 1067 I C 2.342 178.440 176.117 -0.032 0.000 1.102 1067 I CA 1.536 62.841 61.300 0.007 0.000 1.385 1067 I CB -0.640 37.403 38.000 0.071 0.000 1.064 1067 I HN 0.099 nan 8.210 nan 0.000 0.414 1068 Y N 2.194 122.474 120.300 -0.034 0.000 2.165 1068 Y HA -0.323 4.227 4.550 0.000 0.000 0.286 1068 Y C 2.072 177.953 175.900 -0.032 0.000 1.155 1068 Y CA 1.849 59.939 58.100 -0.016 0.000 1.164 1068 Y CB -0.397 38.100 38.460 0.061 0.000 0.978 1068 Y HN 0.217 nan 8.280 nan 0.000 0.513 1069 D N -0.439 119.899 120.400 -0.103 0.000 2.162 1069 D HA -0.027 4.613 4.640 0.000 0.000 0.203 1069 D C 2.144 178.261 176.300 -0.306 0.000 0.967 1069 D CA 1.435 55.325 54.000 -0.183 0.000 0.840 1069 D CB -0.377 40.459 40.800 0.060 0.000 0.972 1069 D HN 0.456 nan 8.370 nan 0.000 0.482 1070 A N 0.212 122.704 122.820 -0.546 0.000 1.956 1070 A HA 0.054 4.374 4.320 0.000 0.000 0.212 1070 A C 1.988 178.984 177.584 -0.980 0.000 1.188 1070 A CA 0.181 51.514 52.037 -1.172 0.000 0.675 1070 A CB -0.501 17.558 19.000 -1.569 0.000 0.845 1070 A HN 0.158 nan 8.150 nan 0.000 0.455 1071 L N 0.626 121.345 121.223 -0.840 0.000 2.079 1071 L HA -0.033 4.308 4.340 0.000 0.000 0.210 1071 L C -1.049 175.430 176.870 -0.651 0.000 1.081 1071 L CA 2.058 56.340 54.840 -0.931 0.000 0.752 1071 L CB -1.060 40.597 42.059 -0.670 0.000 0.896 1071 L HN 0.159 nan 8.230 nan 0.000 0.433 1072 P HA -0.172 nan 4.420 nan 0.000 0.223 1072 P C 0.791 177.524 177.300 -0.946 0.000 1.144 1072 P CA 1.334 64.049 63.100 -0.641 0.000 0.783 1072 P CB -0.136 31.217 31.700 -0.578 0.000 0.771 1073 Y N -2.581 117.356 120.300 -0.606 0.000 2.544 1073 Y HA 0.068 4.618 4.550 0.000 0.000 0.286 1073 Y C 1.029 177.008 175.900 0.131 0.000 1.141 1073 Y CA 0.180 58.189 58.100 -0.152 0.000 1.299 1073 Y CB -0.395 38.127 38.460 0.104 0.000 1.030 1073 Y HN -0.154 nan 8.280 nan 0.000 0.543 1074 F N -0.439 119.197 119.950 -0.522 0.000 2.379 1074 F HA 0.278 4.805 4.527 0.000 0.000 0.332 1074 F C 0.179 175.126 175.800 -1.421 0.000 1.096 1074 F CA -1.804 55.481 58.000 -1.192 0.000 1.105 1074 F CB 0.232 38.180 39.000 -1.754 0.000 1.189 1074 F HN -0.032 nan 8.300 nan 0.000 0.515 1075 F N 0.303 119.480 119.950 -1.288 0.000 2.844 1075 F HA -0.242 4.286 4.527 0.000 0.000 0.288 1075 F C 1.139 176.645 175.800 -0.489 0.000 0.732 1075 F CA 0.127 57.657 58.000 -0.783 0.000 1.378 1075 F CB -2.302 36.423 39.000 -0.459 0.000 1.597 1075 F HN 0.627 nan 8.300 nan 0.000 0.376 1076 H N -1.019 118.115 119.070 0.106 0.000 2.654 1076 H HA 0.215 4.771 4.556 0.000 0.000 0.264 1076 H C 0.768 176.252 175.328 0.259 0.000 0.954 1076 H CA 0.397 56.584 56.048 0.231 0.000 1.199 1076 H CB 0.462 30.356 29.762 0.221 0.000 1.446 1076 H HN 0.220 nan 8.280 nan 0.000 0.516 1077 E N 1.762 122.133 120.200 0.284 0.000 2.259 1077 E HA 0.119 4.469 4.350 0.000 0.000 0.281 1077 E C 0.922 177.610 176.600 0.147 0.000 1.037 1077 E CA -0.309 56.220 56.400 0.215 0.000 0.854 1077 E CB 1.422 31.186 29.700 0.107 0.000 1.051 1077 E HN 0.254 nan 8.360 nan 0.000 0.409 1078 L N 1.312 122.599 121.223 0.106 0.000 3.843 1078 L HA -0.295 4.045 4.340 0.000 0.000 0.411 1078 L C 0.827 177.630 176.870 -0.112 0.000 1.205 1078 L CA 0.624 55.465 54.840 0.001 0.000 0.945 1078 L CB -1.720 40.341 42.059 0.004 0.000 1.929 1078 L HN 0.602 nan 8.230 nan 0.000 0.934 1079 E N -0.862 119.326 120.200 -0.021 0.000 2.371 1079 E HA 0.155 4.505 4.350 0.000 0.000 0.257 1079 E C 0.637 177.081 176.600 -0.260 0.000 1.134 1079 E CA -0.621 55.735 56.400 -0.073 0.000 0.919 1079 E CB 0.661 30.448 29.700 0.145 0.000 1.025 1079 E HN 0.267 nan 8.360 nan 0.000 0.438 1080 H N -0.147 118.897 119.070 -0.044 0.000 2.562 1080 H HA 0.095 4.651 4.556 0.000 0.000 0.267 1080 H C 0.191 175.414 175.328 -0.176 0.000 0.959 1080 H CA 0.220 56.205 56.048 -0.105 0.000 1.204 1080 H CB 0.178 29.869 29.762 -0.119 0.000 1.430 1080 H HN 0.450 nan 8.280 nan 0.000 0.545 1081 H N 0.290 119.325 119.070 -0.058 0.000 2.547 1081 H HA 0.058 4.614 4.556 0.000 0.000 0.362 1081 H C -0.064 175.127 175.328 -0.228 0.000 1.181 1081 H CA -0.084 55.833 56.048 -0.220 0.000 1.376 1081 H CB 1.176 30.604 29.762 -0.557 0.000 1.488 1081 H HN 0.311 nan 8.280 nan 0.000 0.583 1082 H N 2.158 121.169 119.070 -0.098 0.000 2.908 1082 H HA 0.200 4.757 4.556 0.000 0.000 0.269 1082 H C -0.591 174.732 175.328 -0.008 0.000 1.303 1082 H CA -0.299 55.728 56.048 -0.034 0.000 1.341 1082 H CB -0.299 29.466 29.762 0.006 0.000 1.519 1082 H HN 0.565 nan 8.280 nan 0.000 0.505 1083 H N 2.947 122.131 119.070 0.190 0.000 2.679 1083 H HA 0.234 4.790 4.556 0.000 0.000 0.367 1083 H C -0.626 174.669 175.328 -0.054 0.000 1.162 1083 H CA -1.028 54.950 56.048 -0.117 0.000 1.181 1083 H CB 1.712 31.313 29.762 -0.269 0.000 1.693 1083 H HN 0.681 nan 8.280 nan 0.000 0.538 1084 H N 2.282 121.201 119.070 -0.251 0.000 2.685 1084 H HA 0.217 4.773 4.556 0.000 0.000 0.307 1084 H C -0.309 174.796 175.328 -0.371 0.000 1.017 1084 H CA -0.796 55.125 56.048 -0.212 0.000 1.237 1084 H CB 0.684 30.384 29.762 -0.103 0.000 1.409 1084 H HN 0.507 nan 8.280 nan 0.000 0.488 1085 H N 0.000 119.103 119.070 0.054 0.000 2.539 1085 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1085 H CA 0.000 55.938 56.048 -0.184 0.000 1.023 1085 H CB 0.000 29.508 29.762 -0.423 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496