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 2itz_1_A DATA FIRST_RESID 697 DATA SEQUENCE EAPNQALLRI LKETEFKKIK VLGSGAFGTV YKGLWIPEGE KVKIPVAIKE DATA SEQUENCE LREATSPKAN KEILDEAYVM ASVDNPHVCR LLGICLTSTV QLITQLMPFG DATA SEQUENCE CLLDYVREHK DNIGSQYLLN WCVQIAKGMN YLEDRRLVHR DLAARNVLVK DATA SEQUENCE TPQHVKITDF GRAKLLGAEX XXXXXXXXXV PIKWMALESI LHRIYTHQSD DATA SEQUENCE VWSYGVTVWE LMTFGSKPYD GIPASEISSI LEKGERLPQP PICTIDVYMI DATA SEQUENCE MVKCWMIDAD SRPKFRELII EFSKMARDPQ RYLVIQGDER MHLPXXXXXX DATA SEQUENCE XXXXXMDEED MDDVVDADEY LIPQ 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 697 E HA 0.000 nan 4.350 nan 0.000 0.291 697 E C 0.000 176.610 176.600 0.017 0.000 1.382 697 E CA 0.000 56.411 56.400 0.018 0.000 0.976 697 E CB 0.000 29.714 29.700 0.023 0.000 0.812 698 A N 2.569 125.399 122.820 0.015 0.000 2.304 698 A HA 0.714 5.034 4.320 0.000 0.000 0.301 698 A C -2.000 175.595 177.584 0.018 0.000 1.132 698 A CA -1.055 50.990 52.037 0.013 0.000 0.819 698 A CB -0.220 18.784 19.000 0.007 0.000 1.094 698 A HN 0.306 nan 8.150 nan 0.000 0.492 699 P HA 0.002 nan 4.420 nan 0.000 0.265 699 P C -0.694 176.617 177.300 0.018 0.000 1.193 699 P CA 0.054 63.167 63.100 0.022 0.000 0.765 699 P CB 0.188 31.897 31.700 0.016 0.000 0.823 700 N N 2.444 121.162 118.700 0.030 0.000 2.767 700 N HA 0.038 4.778 4.740 0.000 0.000 0.238 700 N C 0.357 175.862 175.510 -0.009 0.000 1.083 700 N CA -0.336 52.717 53.050 0.005 0.000 0.964 700 N CB 0.178 38.678 38.487 0.022 0.000 1.252 700 N HN 0.308 nan 8.380 nan 0.000 0.512 701 Q N 1.630 121.421 119.800 -0.015 0.000 2.291 701 Q HA 0.139 4.479 4.340 0.000 0.000 0.211 701 Q C 0.340 176.322 176.000 -0.031 0.000 0.925 701 Q CA -0.352 55.443 55.803 -0.014 0.000 0.949 701 Q CB 0.421 29.155 28.738 -0.007 0.000 1.015 701 Q HN 0.543 nan 8.270 nan 0.000 0.477 702 A N 1.176 123.958 122.820 -0.064 0.000 2.540 702 A HA 0.095 4.416 4.320 0.000 0.000 0.239 702 A C -0.106 177.444 177.584 -0.056 0.000 1.061 702 A CA 0.013 52.002 52.037 -0.081 0.000 0.758 702 A CB 0.173 19.080 19.000 -0.155 0.000 0.991 702 A HN 0.455 nan 8.150 nan 0.000 0.502 703 L N 3.220 124.420 121.223 -0.038 0.000 2.261 703 L HA 0.221 4.561 4.340 0.000 0.000 0.289 703 L C -0.163 176.695 176.870 -0.019 0.000 1.059 703 L CA -0.654 54.176 54.840 -0.017 0.000 0.816 703 L CB 0.756 42.814 42.059 -0.003 0.000 1.191 703 L HN 0.665 nan 8.230 nan 0.000 0.431 704 L N 5.437 126.652 121.223 -0.015 0.000 2.361 704 L HA 0.266 4.607 4.340 0.000 0.000 0.278 704 L C 0.189 177.060 176.870 0.002 0.000 1.113 704 L CA 0.371 55.204 54.840 -0.011 0.000 0.849 704 L CB 0.575 42.635 42.059 0.001 0.000 1.155 704 L HN 0.524 nan 8.230 nan 0.000 0.452 705 R N 5.549 126.048 120.500 -0.002 0.000 2.338 705 R HA 0.580 4.920 4.340 0.000 0.000 0.317 705 R C -1.081 175.216 176.300 -0.005 0.000 0.968 705 R CA -0.582 55.525 56.100 0.012 0.000 0.849 705 R CB 0.776 31.097 30.300 0.035 0.000 1.128 705 R HN 0.733 nan 8.270 nan 0.000 0.448 706 I N 5.991 126.567 120.570 0.010 0.000 2.392 706 I HA 0.305 4.475 4.170 0.000 0.000 0.295 706 I C -0.540 175.581 176.117 0.005 0.000 0.985 706 I CA -0.776 60.525 61.300 0.002 0.000 1.221 706 I CB 1.525 39.529 38.000 0.007 0.000 1.366 706 I HN 0.433 nan 8.210 nan 0.000 0.467 707 L N 6.108 127.321 121.223 -0.017 0.000 2.381 707 L HA 0.449 4.789 4.340 0.000 0.000 0.274 707 L C -0.349 176.461 176.870 -0.099 0.000 0.988 707 L CA -1.026 53.795 54.840 -0.031 0.000 0.824 707 L CB 1.624 43.626 42.059 -0.095 0.000 1.263 707 L HN 0.468 nan 8.230 nan 0.000 0.410 708 K N 1.947 122.281 120.400 -0.111 0.000 2.472 708 K HA -0.083 4.237 4.320 0.000 0.000 0.280 708 K C 0.920 177.290 176.600 -0.383 0.000 1.028 708 K CA 0.147 56.333 56.287 -0.168 0.000 1.045 708 K CB 1.057 33.489 32.500 -0.113 0.000 0.902 708 K HN 0.620 nan 8.250 nan 0.000 0.478 709 E N 2.264 122.293 120.200 -0.285 0.000 2.219 709 E HA -0.229 4.121 4.350 0.000 0.000 0.198 709 E C 1.354 177.729 176.600 -0.375 0.000 0.998 709 E CA 1.982 58.189 56.400 -0.322 0.000 0.818 709 E CB 0.111 29.765 29.700 -0.076 0.000 0.741 709 E HN 0.734 nan 8.360 nan 0.000 0.477 710 T N -2.289 112.115 114.554 -0.250 0.000 3.051 710 T HA -0.056 4.294 4.350 0.000 0.000 0.269 710 T C 1.348 175.934 174.700 -0.190 0.000 1.127 710 T CA 0.993 62.994 62.100 -0.165 0.000 1.107 710 T CB -0.117 68.693 68.868 -0.097 0.000 0.898 710 T HN 0.228 nan 8.240 nan 0.000 0.517 711 E N -0.012 119.982 120.200 -0.345 0.000 2.482 711 E HA 0.190 4.540 4.350 0.000 0.000 0.196 711 E C -0.371 176.221 176.600 -0.013 0.000 1.047 711 E CA 0.043 56.332 56.400 -0.185 0.000 0.869 711 E CB 0.014 29.706 29.700 -0.015 0.000 0.836 711 E HN 0.663 nan 8.360 nan 0.000 0.520 712 F N 0.049 120.079 119.950 0.133 0.000 2.399 712 F HA 0.352 4.879 4.527 0.000 0.000 0.328 712 F C 0.958 176.779 175.800 0.036 0.000 1.084 712 F CA -1.236 56.821 58.000 0.095 0.000 1.053 712 F CB 0.986 40.005 39.000 0.033 0.000 1.209 712 F HN -0.304 nan 8.300 nan 0.000 0.502 713 K N 0.602 121.140 120.400 0.231 0.000 2.041 713 K HA 0.369 4.689 4.320 0.000 0.000 0.277 713 K C -0.951 175.699 176.600 0.084 0.000 0.965 713 K CA -1.078 55.276 56.287 0.112 0.000 1.138 713 K CB -0.029 32.513 32.500 0.070 0.000 3.194 713 K HN 0.245 nan 8.250 nan 0.000 1.085 714 K N 0.878 121.309 120.400 0.052 0.000 2.547 714 K HA -0.063 4.257 4.320 0.000 0.000 0.275 714 K C -0.378 176.242 176.600 0.033 0.000 1.001 714 K CA 1.101 57.410 56.287 0.037 0.000 1.111 714 K CB -0.419 32.097 32.500 0.027 0.000 0.832 714 K HN 0.314 nan 8.250 nan 0.000 0.485 715 I N 2.696 123.284 120.570 0.030 0.000 2.719 715 I HA 0.087 4.257 4.170 0.000 0.000 0.275 715 I C -0.231 175.941 176.117 0.091 0.000 1.228 715 I CA -0.571 60.743 61.300 0.023 0.000 1.035 715 I CB 1.010 38.976 38.000 -0.058 0.000 1.286 715 I HN 0.481 nan 8.210 nan 0.000 0.531 716 K N 3.580 124.035 120.400 0.092 0.000 2.098 716 K HA 0.609 4.929 4.320 0.000 0.000 0.257 716 K C -0.541 176.145 176.600 0.143 0.000 0.999 716 K CA -0.423 55.923 56.287 0.099 0.000 0.924 716 K CB 1.723 34.250 32.500 0.046 0.000 1.028 716 K HN 0.191 nan 8.250 nan 0.000 0.466 717 V N 4.509 124.463 119.914 0.066 0.000 2.686 717 V HA 0.149 4.269 4.120 0.000 0.000 0.295 717 V C 0.982 177.027 176.094 -0.081 0.000 1.057 717 V CA -0.177 62.074 62.300 -0.082 0.000 1.012 717 V CB 1.371 33.088 31.823 -0.177 0.000 1.006 717 V HN 0.789 nan 8.190 nan 0.000 0.477 718 L N 2.256 123.403 121.223 -0.126 0.000 2.806 718 L HA 0.541 4.881 4.340 0.000 0.000 0.242 718 L C 0.881 177.696 176.870 -0.091 0.000 1.068 718 L CA 0.535 55.328 54.840 -0.079 0.000 0.923 718 L CB 0.676 42.706 42.059 -0.049 0.000 1.364 718 L HN 0.777 nan 8.230 nan 0.000 0.511 719 G N -0.798 107.918 108.800 -0.139 0.000 2.746 719 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 719 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 719 G C -1.650 173.161 174.900 -0.148 0.000 1.426 719 G CA -0.092 44.940 45.100 -0.113 0.000 0.989 719 G HN -0.171 nan 8.290 nan 0.000 0.520 720 S N -0.540 115.095 115.700 -0.107 0.000 2.732 720 S HA 0.944 5.414 4.470 0.000 0.000 0.293 720 S C 0.266 174.825 174.600 -0.068 0.000 1.159 720 S CA 0.906 59.044 58.200 -0.104 0.000 0.847 720 S CB 1.321 64.463 63.200 -0.095 0.000 1.169 720 S HN 2.650 nan 8.310 nan 0.000 0.501 721 G N 0.595 109.362 108.800 -0.055 0.000 2.758 721 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 721 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 721 G C 0.408 175.288 174.900 -0.033 0.000 1.389 721 G CA 0.057 45.135 45.100 -0.037 0.000 0.845 721 G HN 2.262 nan 8.290 nan 0.000 0.572 722 A N -1.334 121.472 122.820 -0.024 0.000 5.920 722 A HA 0.306 4.626 4.320 0.000 0.000 0.295 722 A C 2.599 180.170 177.584 -0.021 0.000 1.933 722 A CA 3.531 55.556 52.037 -0.021 0.000 0.728 722 A CB -1.223 17.763 19.000 -0.024 0.000 1.235 722 A HN 2.744 nan 8.150 nan 0.000 0.386 723 F N -0.184 119.754 119.950 -0.019 0.000 2.216 723 F HA 0.355 4.882 4.527 0.000 0.000 0.300 723 F C 2.365 178.153 175.800 -0.020 0.000 1.085 723 F CA 1.942 59.932 58.000 -0.016 0.000 1.326 723 F CB -1.608 37.385 39.000 -0.013 0.000 1.027 723 F HN 2.040 nan 8.300 nan 0.000 0.497 724 G N -0.421 108.361 108.800 -0.030 0.000 2.464 724 G HA2 0.352 4.312 3.960 0.000 0.000 0.231 724 G HA3 0.352 4.312 3.960 0.000 0.000 0.231 724 G C 0.200 175.061 174.900 -0.065 0.000 1.267 724 G CA 0.908 45.982 45.100 -0.043 0.000 0.863 724 G HN 1.413 nan 8.290 nan 0.000 0.559 725 T N -0.113 114.388 114.554 -0.088 0.000 4.307 725 T HA 0.340 4.690 4.350 0.000 0.000 0.339 725 T C -0.990 173.584 174.700 -0.210 0.000 0.801 725 T CA -0.650 61.330 62.100 -0.199 0.000 0.962 725 T CB 0.249 69.001 68.868 -0.192 0.000 1.110 725 T HN 0.683 nan 8.240 nan 0.000 0.466 726 V N 6.221 125.990 119.914 -0.242 0.000 2.459 726 V HA 0.689 4.809 4.120 0.000 0.000 0.295 726 V C -0.979 175.017 176.094 -0.163 0.000 1.029 726 V CA -0.759 61.478 62.300 -0.106 0.000 0.874 726 V CB 1.082 32.868 31.823 -0.061 0.000 0.985 726 V HN 0.816 nan 8.190 nan 0.000 0.438 727 Y N 1.909 122.168 120.300 -0.068 0.000 2.509 727 Y HA 0.576 5.126 4.550 0.000 0.000 0.341 727 Y C 0.228 176.079 175.900 -0.081 0.000 1.038 727 Y CA -1.488 56.571 58.100 -0.069 0.000 1.089 727 Y CB 1.309 39.724 38.460 -0.075 0.000 1.241 727 Y HN 0.549 nan 8.280 nan 0.000 0.468 728 K N 0.876 121.342 120.400 0.110 0.000 2.237 728 K HA 0.680 5.000 4.320 0.000 0.000 0.270 728 K C -0.100 176.512 176.600 0.021 0.000 1.015 728 K CA -0.035 56.273 56.287 0.036 0.000 0.949 728 K CB 0.480 32.991 32.500 0.019 0.000 0.976 728 K HN 0.982 nan 8.250 nan 0.000 0.472 729 G N 1.788 110.575 108.800 -0.022 0.000 2.606 729 G HA2 0.485 4.445 3.960 0.000 0.000 0.300 729 G HA3 0.485 4.445 3.960 0.000 0.000 0.300 729 G C -2.295 172.606 174.900 0.003 0.000 1.360 729 G CA -0.727 44.351 45.100 -0.038 0.000 0.783 729 G HN 0.471 nan 8.290 nan 0.000 0.484 730 L N -0.306 120.950 121.223 0.054 0.000 2.408 730 L HA 0.830 5.171 4.340 0.000 0.000 0.268 730 L C -1.813 175.220 176.870 0.272 0.000 0.986 730 L CA -0.934 53.973 54.840 0.112 0.000 0.820 730 L CB 1.987 44.089 42.059 0.072 0.000 1.303 730 L HN 0.703 nan 8.230 nan 0.000 0.411 731 W N 6.995 128.335 121.300 0.067 0.000 2.538 731 W HA 0.694 5.355 4.660 0.000 0.000 0.322 731 W C -1.433 175.098 176.519 0.021 0.000 1.028 731 W CA -1.132 56.314 57.345 0.169 0.000 1.228 731 W CB 1.033 30.612 29.460 0.198 0.000 1.356 731 W HN 0.338 nan 8.180 nan 0.000 0.452 732 I N 9.290 129.693 120.570 -0.278 0.000 2.371 732 I HA 0.257 4.427 4.170 0.000 0.000 0.282 732 I C -1.979 173.714 176.117 -0.707 0.000 1.031 732 I CA -2.110 58.911 61.300 -0.466 0.000 1.180 732 I CB 1.085 38.963 38.000 -0.204 0.000 1.336 732 I HN 0.140 nan 8.210 nan 0.000 0.467 733 P HA 0.079 nan 4.420 nan 0.000 0.267 733 P C 0.247 177.345 177.300 -0.336 0.000 1.209 733 P CA 0.222 62.827 63.100 -0.825 0.000 0.763 733 P CB 0.461 31.568 31.700 -0.989 0.000 0.816 734 E N 1.857 121.966 120.200 -0.151 0.000 3.606 734 E HA -0.242 4.108 4.350 0.000 0.000 0.354 734 E C 0.839 177.384 176.600 -0.091 0.000 1.569 734 E CA 2.024 58.378 56.400 -0.077 0.000 1.986 734 E CB -1.539 28.145 29.700 -0.027 0.000 1.813 734 E HN 0.609 nan 8.360 nan 0.000 0.435 735 G N 0.968 109.732 108.800 -0.061 0.000 2.741 735 G HA2 0.397 4.358 3.960 0.000 0.000 0.336 735 G HA3 0.397 4.358 3.960 0.000 0.000 0.336 735 G C 0.306 175.173 174.900 -0.056 0.000 1.022 735 G CA -0.084 44.981 45.100 -0.057 0.000 1.193 735 G HN 0.236 nan 8.290 nan 0.000 0.455 736 E N 1.095 121.245 120.200 -0.084 0.000 2.603 736 E HA 0.103 4.453 4.350 0.000 0.000 0.224 736 E C 0.823 177.383 176.600 -0.066 0.000 0.896 736 E CA -0.309 56.052 56.400 -0.064 0.000 1.224 736 E CB 0.405 30.068 29.700 -0.061 0.000 1.206 736 E HN 0.550 nan 8.360 nan 0.000 0.576 737 K N 1.029 121.376 120.400 -0.088 0.000 3.117 737 K HA -0.145 4.175 4.320 0.000 0.000 0.269 737 K C -0.925 175.628 176.600 -0.078 0.000 1.098 737 K CA 0.658 56.902 56.287 -0.071 0.000 0.785 737 K CB -1.558 30.916 32.500 -0.042 0.000 1.242 737 K HN 0.146 nan 8.250 nan 0.000 0.491 738 V N -1.827 118.006 119.914 -0.134 0.000 2.789 738 V HA 0.679 4.799 4.120 0.000 0.000 0.311 738 V C -0.557 175.404 176.094 -0.222 0.000 1.073 738 V CA -1.046 61.161 62.300 -0.155 0.000 0.921 738 V CB 1.935 33.653 31.823 -0.175 0.000 1.009 738 V HN 0.125 nan 8.190 nan 0.000 0.426 739 K N 4.609 124.914 120.400 -0.159 0.000 2.274 739 K HA 0.693 5.013 4.320 0.000 0.000 0.262 739 K C -1.361 175.169 176.600 -0.117 0.000 0.961 739 K CA -0.505 55.699 56.287 -0.140 0.000 0.833 739 K CB 2.672 35.131 32.500 -0.069 0.000 1.102 739 K HN 0.713 nan 8.250 nan 0.000 0.436 740 I N 4.442 124.953 120.570 -0.099 0.000 2.382 740 I HA 0.223 4.393 4.170 0.000 0.000 0.286 740 I C -2.386 173.778 176.117 0.078 0.000 1.002 740 I CA -2.582 58.713 61.300 -0.009 0.000 1.135 740 I CB 1.887 39.895 38.000 0.013 0.000 1.288 740 I HN 0.220 nan 8.210 nan 0.000 0.448 741 P HA 0.119 nan 4.420 nan 0.000 0.271 741 P C -0.886 176.439 177.300 0.041 0.000 1.226 741 P CA -0.104 63.018 63.100 0.036 0.000 0.765 741 P CB 0.722 32.430 31.700 0.013 0.000 0.835 742 V N 0.404 120.329 119.914 0.018 0.000 2.925 742 V HA 0.925 5.045 4.120 0.000 0.000 0.311 742 V C -0.728 175.329 176.094 -0.062 0.000 1.104 742 V CA -1.528 60.758 62.300 -0.024 0.000 0.954 742 V CB 1.922 33.709 31.823 -0.060 0.000 1.022 742 V HN 0.525 nan 8.190 nan 0.000 0.427 743 A N 4.132 126.913 122.820 -0.066 0.000 2.312 743 A HA 0.931 5.251 4.320 0.000 0.000 0.326 743 A C -0.525 176.999 177.584 -0.100 0.000 1.172 743 A CA -0.738 51.266 52.037 -0.056 0.000 0.821 743 A CB 0.721 19.704 19.000 -0.028 0.000 1.166 743 A HN 0.971 nan 8.150 nan 0.000 0.493 744 I N 1.903 122.435 120.570 -0.063 0.000 2.447 744 I HA 0.332 4.502 4.170 0.000 0.000 0.287 744 I C -0.089 176.064 176.117 0.059 0.000 1.023 744 I CA -0.433 60.807 61.300 -0.100 0.000 1.083 744 I CB 1.883 39.729 38.000 -0.255 0.000 1.245 744 I HN 0.514 nan 8.210 nan 0.000 0.434 745 K N 6.541 126.952 120.400 0.018 0.000 2.367 745 K HA 0.443 4.763 4.320 0.000 0.000 0.263 745 K C -0.777 175.858 176.600 0.058 0.000 1.000 745 K CA -0.381 55.936 56.287 0.049 0.000 0.891 745 K CB 1.385 33.894 32.500 0.015 0.000 1.117 745 K HN 0.615 nan 8.250 nan 0.000 0.443 746 E N 2.813 123.077 120.200 0.107 0.000 2.222 746 E HA 0.187 4.537 4.350 0.000 0.000 0.272 746 E C -0.250 176.378 176.600 0.047 0.000 0.982 746 E CA -0.650 55.803 56.400 0.088 0.000 0.842 746 E CB 1.346 31.138 29.700 0.153 0.000 1.144 746 E HN 0.259 nan 8.360 nan 0.000 0.397 747 L N 3.501 124.743 121.223 0.032 0.000 2.928 747 L HA 0.231 4.571 4.340 0.000 0.000 0.236 747 L C -0.302 176.575 176.870 0.012 0.000 1.290 747 L CA 0.682 55.531 54.840 0.015 0.000 1.099 747 L CB -0.848 41.217 42.059 0.010 0.000 1.437 747 L HN 0.494 nan 8.230 nan 0.000 0.493 748 R N -1.462 119.049 120.500 0.019 0.000 4.494 748 R HA -0.166 4.174 4.340 0.000 0.000 0.178 748 R C 0.595 176.914 176.300 0.033 0.000 0.733 748 R CA 0.438 56.548 56.100 0.017 0.000 0.702 748 R CB -0.513 29.791 30.300 0.006 0.000 1.388 748 R HN 0.099 nan 8.270 nan 0.000 0.405 749 E N 1.430 121.648 120.200 0.030 0.000 2.016 749 E HA 0.053 4.403 4.350 0.000 0.000 0.190 749 E C 0.545 177.160 176.600 0.025 0.000 0.985 749 E CA 1.598 58.019 56.400 0.035 0.000 0.802 749 E CB -0.155 29.564 29.700 0.031 0.000 0.762 749 E HN 0.625 nan 8.360 nan 0.000 0.448 750 A N 1.318 124.148 122.820 0.017 0.000 2.526 750 A HA 0.054 4.374 4.320 0.000 0.000 0.287 750 A C 0.819 178.410 177.584 0.012 0.000 1.232 750 A CA 0.751 52.795 52.037 0.012 0.000 0.900 750 A CB -0.905 18.100 19.000 0.008 0.000 1.077 750 A HN 0.414 nan 8.150 nan 0.000 0.535 751 T N 0.980 115.541 114.554 0.013 0.000 3.658 751 T HA 0.102 4.452 4.350 0.000 0.000 0.250 751 T C 0.716 175.420 174.700 0.008 0.000 1.060 751 T CA 0.414 62.521 62.100 0.012 0.000 0.962 751 T CB -0.913 67.962 68.868 0.012 0.000 1.075 751 T HN 0.863 nan 8.240 nan 0.000 0.610 752 S N 2.115 117.818 115.700 0.006 0.000 2.506 752 S HA 0.159 4.629 4.470 0.000 0.000 0.291 752 S C -1.002 173.599 174.600 0.002 0.000 1.230 752 S CA -1.171 57.031 58.200 0.003 0.000 1.107 752 S CB 0.507 63.708 63.200 0.002 0.000 0.942 752 S HN 0.204 nan 8.310 nan 0.000 0.502 753 P HA -0.219 nan 4.420 nan 0.000 0.221 753 P C 1.350 178.648 177.300 -0.003 0.000 1.153 753 P CA 1.293 64.393 63.100 -0.001 0.000 0.858 753 P CB 0.078 31.777 31.700 -0.002 0.000 0.783 754 K N -0.059 120.339 120.400 -0.003 0.000 2.032 754 K HA -0.143 4.178 4.320 0.000 0.000 0.209 754 K C 1.963 178.560 176.600 -0.005 0.000 1.048 754 K CA 1.954 58.238 56.287 -0.005 0.000 0.927 754 K CB -1.244 31.253 32.500 -0.005 0.000 0.712 754 K HN 0.040 nan 8.250 nan 0.000 0.441 755 A N 0.652 123.471 122.820 -0.002 0.000 1.933 755 A HA -0.190 4.130 4.320 0.000 0.000 0.218 755 A C 1.854 179.438 177.584 0.002 0.000 1.175 755 A CA 1.996 54.033 52.037 -0.000 0.000 0.628 755 A CB -0.749 18.253 19.000 0.003 0.000 0.814 755 A HN 0.594 nan 8.150 nan 0.000 0.444 756 N N -0.832 117.869 118.700 0.002 0.000 2.270 756 N HA -0.108 4.632 4.740 0.000 0.000 0.181 756 N C 1.801 177.312 175.510 0.001 0.000 1.016 756 N CA 0.784 53.836 53.050 0.004 0.000 0.870 756 N CB -0.075 38.415 38.487 0.005 0.000 0.979 756 N HN 0.329 nan 8.380 nan 0.000 0.431 757 K N 1.805 122.203 120.400 -0.004 0.000 2.148 757 K HA -0.107 4.213 4.320 0.000 0.000 0.204 757 K C 1.380 177.974 176.600 -0.010 0.000 1.050 757 K CA 1.055 57.336 56.287 -0.010 0.000 0.942 757 K CB 0.198 32.689 32.500 -0.016 0.000 0.724 757 K HN 0.292 nan 8.250 nan 0.000 0.446 758 E N 0.396 120.593 120.200 -0.006 0.000 2.076 758 E HA -0.125 4.225 4.350 0.000 0.000 0.190 758 E C 2.117 178.721 176.600 0.007 0.000 0.979 758 E CA 0.608 57.005 56.400 -0.005 0.000 0.807 758 E CB -0.167 29.528 29.700 -0.008 0.000 0.761 758 E HN 0.320 nan 8.360 nan 0.000 0.454 759 I N 0.957 121.533 120.570 0.010 0.000 2.546 759 I HA -0.167 4.003 4.170 0.000 0.000 0.255 759 I C 2.061 178.195 176.117 0.029 0.000 1.163 759 I CA 0.557 61.868 61.300 0.019 0.000 1.457 759 I CB 0.158 38.168 38.000 0.016 0.000 1.092 759 I HN 0.015 nan 8.210 nan 0.000 0.434 760 L N 0.134 121.372 121.223 0.025 0.000 2.240 760 L HA -0.123 4.217 4.340 0.000 0.000 0.211 760 L C 1.906 178.813 176.870 0.062 0.000 1.106 760 L CA 0.617 55.479 54.840 0.038 0.000 0.793 760 L CB -0.587 41.486 42.059 0.024 0.000 0.927 760 L HN 0.200 nan 8.230 nan 0.000 0.446 761 D N 0.062 120.485 120.400 0.039 0.000 2.117 761 D HA -0.189 4.452 4.640 0.000 0.000 0.198 761 D C 2.007 178.372 176.300 0.109 0.000 0.982 761 D CA 0.938 54.969 54.000 0.051 0.000 0.828 761 D CB 0.057 40.857 40.800 -0.000 0.000 0.967 761 D HN 0.296 nan 8.370 nan 0.000 0.464 762 E N 0.463 120.712 120.200 0.081 0.000 2.049 762 E HA -0.206 4.144 4.350 0.000 0.000 0.198 762 E C 2.030 178.688 176.600 0.097 0.000 1.007 762 E CA 1.097 57.558 56.400 0.102 0.000 0.809 762 E CB -0.002 29.746 29.700 0.080 0.000 0.749 762 E HN 0.164 nan 8.360 nan 0.000 0.450 763 A N 0.501 123.367 122.820 0.077 0.000 1.883 763 A HA -0.241 4.079 4.320 0.000 0.000 0.217 763 A C 2.035 179.641 177.584 0.037 0.000 1.186 763 A CA 1.725 53.790 52.037 0.047 0.000 0.624 763 A CB -1.016 18.009 19.000 0.043 0.000 0.822 763 A HN 0.531 nan 8.150 nan 0.000 0.444 764 Y N 0.744 121.027 120.300 -0.027 0.000 2.128 764 Y HA -0.237 4.314 4.550 0.000 0.000 0.284 764 Y C 2.307 178.168 175.900 -0.066 0.000 1.154 764 Y CA 2.201 60.278 58.100 -0.038 0.000 1.149 764 Y CB -0.320 38.123 38.460 -0.029 0.000 0.976 764 Y HN 0.088 nan 8.280 nan 0.000 0.505 765 V N 0.406 120.340 119.914 0.034 0.000 2.244 765 V HA -0.356 3.764 4.120 0.000 0.000 0.244 765 V C 2.447 178.342 176.094 -0.331 0.000 1.042 765 V CA 2.299 64.515 62.300 -0.139 0.000 1.006 765 V CB -0.756 31.033 31.823 -0.057 0.000 0.641 765 V HN 0.453 nan 8.190 nan 0.000 0.446 766 M N -0.044 119.404 119.600 -0.254 0.000 2.260 766 M HA -0.202 4.279 4.480 0.000 0.000 0.261 766 M C 2.090 178.279 176.300 -0.184 0.000 1.066 766 M CA 1.988 57.144 55.300 -0.240 0.000 1.082 766 M CB -0.416 32.177 32.600 -0.012 0.000 1.388 766 M HN 0.445 nan 8.290 nan 0.000 0.419 767 A N -1.580 121.135 122.820 -0.175 0.000 2.119 767 A HA -0.012 4.308 4.320 0.000 0.000 0.216 767 A C 2.048 179.514 177.584 -0.197 0.000 1.152 767 A CA 1.217 53.159 52.037 -0.159 0.000 0.708 767 A CB -0.253 18.660 19.000 -0.145 0.000 0.805 767 A HN 0.389 nan 8.150 nan 0.000 0.460 768 S N -0.627 114.912 115.700 -0.269 0.000 2.575 768 S HA 0.198 4.669 4.470 0.000 0.000 0.215 768 S C 0.526 175.051 174.600 -0.125 0.000 0.966 768 S CA 0.415 58.471 58.200 -0.241 0.000 0.911 768 S CB -0.149 62.848 63.200 -0.339 0.000 0.780 768 S HN 0.566 nan 8.310 nan 0.000 0.514 769 V N 0.255 120.096 119.914 -0.121 0.000 2.483 769 V HA 0.750 4.870 4.120 0.000 0.000 0.295 769 V C -1.116 174.968 176.094 -0.017 0.000 1.035 769 V CA -0.863 61.449 62.300 0.019 0.000 0.896 769 V CB 1.786 33.583 31.823 -0.044 0.000 0.986 769 V HN -0.031 nan 8.190 nan 0.000 0.447 770 D N 3.633 124.031 120.400 -0.003 0.000 2.402 770 D HA 0.443 5.084 4.640 0.000 0.000 0.252 770 D C -1.109 174.903 176.300 -0.479 0.000 1.294 770 D CA 0.011 53.913 54.000 -0.163 0.000 0.948 770 D CB 0.782 41.555 40.800 -0.044 0.000 1.202 770 D HN 0.897 nan 8.370 nan 0.000 0.561 771 N N 3.564 121.948 118.700 -0.526 0.000 2.815 771 N HA 0.178 4.918 4.740 0.000 0.000 0.253 771 N C -2.433 172.881 175.510 -0.326 0.000 1.202 771 N CA -1.211 51.485 53.050 -0.589 0.000 0.925 771 N CB 2.163 39.897 38.487 -1.254 0.000 1.622 771 N HN -0.036 nan 8.380 nan 0.000 0.497 772 P HA -0.003 nan 4.420 nan 0.000 0.225 772 P C 0.081 177.145 177.300 -0.393 0.000 1.148 772 P CA 1.236 64.148 63.100 -0.314 0.000 0.779 772 P CB 0.012 31.461 31.700 -0.419 0.000 0.780 773 H N -1.810 117.275 119.070 0.025 0.000 2.469 773 H HA 0.377 4.933 4.556 0.000 0.000 0.286 773 H C -0.231 175.136 175.328 0.065 0.000 1.106 773 H CA -0.085 56.007 56.048 0.073 0.000 1.055 773 H CB 0.537 30.326 29.762 0.045 0.000 1.618 773 H HN -0.046 nan 8.280 nan 0.000 0.559 774 V N 0.980 120.945 119.914 0.084 0.000 2.808 774 V HA 0.131 4.251 4.120 0.000 0.000 0.308 774 V C 0.166 176.326 176.094 0.110 0.000 1.099 774 V CA -0.820 61.573 62.300 0.155 0.000 0.920 774 V CB 2.503 34.406 31.823 0.134 0.000 1.014 774 V HN 0.303 nan 8.190 nan 0.000 0.425 775 C N 4.579 123.999 119.300 0.200 0.000 2.585 775 C HA 0.479 4.939 4.460 0.000 0.000 0.406 775 C C 0.731 175.793 174.990 0.119 0.000 1.312 775 C CA -0.249 58.852 59.018 0.138 0.000 1.924 775 C CB -0.183 27.649 27.740 0.152 0.000 2.578 775 C HN 0.900 nan 8.230 nan 0.000 0.580 776 R N 2.114 122.637 120.500 0.038 0.000 2.598 776 R HA 0.613 4.953 4.340 0.000 0.000 0.279 776 R C -0.760 175.541 176.300 0.002 0.000 0.984 776 R CA -0.788 55.312 56.100 -0.001 0.000 0.999 776 R CB 0.705 30.993 30.300 -0.019 0.000 1.114 776 R HN 0.657 nan 8.270 nan 0.000 0.493 777 L N 4.602 125.811 121.223 -0.024 0.000 2.319 777 L HA 0.159 4.499 4.340 0.000 0.000 0.280 777 L C 0.458 177.298 176.870 -0.050 0.000 1.099 777 L CA 0.415 55.233 54.840 -0.036 0.000 0.828 777 L CB 1.036 43.067 42.059 -0.046 0.000 1.150 777 L HN 0.797 nan 8.230 nan 0.000 0.442 778 L N 4.520 125.690 121.223 -0.088 0.000 2.270 778 L HA 0.348 4.688 4.340 0.000 0.000 0.210 778 L C 1.056 177.813 176.870 -0.189 0.000 1.104 778 L CA 0.653 55.415 54.840 -0.130 0.000 0.804 778 L CB -0.430 41.484 42.059 -0.242 0.000 0.937 778 L HN 0.899 nan 8.230 nan 0.000 0.450 779 G N -0.038 108.656 108.800 -0.176 0.000 2.356 779 G HA2 0.243 4.203 3.960 0.000 0.000 0.288 779 G HA3 0.243 4.203 3.960 0.000 0.000 0.288 779 G C -1.686 173.145 174.900 -0.115 0.000 1.302 779 G CA -0.409 44.608 45.100 -0.138 0.000 0.887 779 G HN 0.034 nan 8.290 nan 0.000 0.521 780 I N -2.930 117.598 120.570 -0.069 0.000 2.892 780 I HA 0.826 4.996 4.170 0.000 0.000 0.306 780 I C -0.571 175.545 176.117 -0.003 0.000 1.078 780 I CA -1.259 60.021 61.300 -0.034 0.000 1.032 780 I CB 2.266 40.259 38.000 -0.013 0.000 1.229 780 I HN 0.758 nan 8.210 nan 0.000 0.435 781 C N 5.343 124.662 119.300 0.032 0.000 2.322 781 C HA 0.517 4.977 4.460 0.000 0.000 0.324 781 C C 0.675 175.687 174.990 0.037 0.000 1.249 781 C CA -0.581 58.474 59.018 0.062 0.000 1.453 781 C CB 0.124 27.979 27.740 0.192 0.000 2.145 781 C HN 0.858 nan 8.230 nan 0.000 0.466 782 L N 6.235 127.469 121.223 0.019 0.000 2.855 782 L HA 0.118 4.458 4.340 0.000 0.000 0.245 782 L C 1.618 178.496 176.870 0.013 0.000 1.276 782 L CA -0.060 54.788 54.840 0.014 0.000 1.118 782 L CB -1.133 40.931 42.059 0.008 0.000 1.444 782 L HN 0.891 nan 8.230 nan 0.000 0.440 783 T N -4.364 110.203 114.554 0.021 0.000 2.616 783 T HA -0.036 4.314 4.350 0.000 0.000 0.327 783 T C 1.608 176.317 174.700 0.015 0.000 1.049 783 T CA -0.023 62.087 62.100 0.018 0.000 1.022 783 T CB 0.528 69.411 68.868 0.026 0.000 1.009 783 T HN 0.267 nan 8.240 nan 0.000 0.535 784 S N -0.138 115.570 115.700 0.013 0.000 2.409 784 S HA -0.105 4.365 4.470 0.000 0.000 0.237 784 S C 1.182 175.791 174.600 0.015 0.000 1.060 784 S CA 1.856 60.064 58.200 0.013 0.000 1.052 784 S CB -0.652 62.556 63.200 0.014 0.000 0.871 784 S HN 1.014 nan 8.310 nan 0.000 0.465 785 T N 0.490 115.055 114.554 0.019 0.000 2.930 785 T HA 0.520 4.870 4.350 0.000 0.000 0.290 785 T C -0.767 173.946 174.700 0.021 0.000 1.052 785 T CA -0.864 61.248 62.100 0.021 0.000 1.017 785 T CB 1.359 70.243 68.868 0.027 0.000 1.137 785 T HN -0.058 nan 8.240 nan 0.000 0.511 786 V N 3.771 123.696 119.914 0.019 0.000 2.488 786 V HA 0.401 4.521 4.120 0.000 0.000 0.277 786 V C 0.016 176.121 176.094 0.018 0.000 1.046 786 V CA -0.446 61.865 62.300 0.018 0.000 0.986 786 V CB 0.717 32.549 31.823 0.015 0.000 0.989 786 V HN 0.808 nan 8.190 nan 0.000 0.475 787 Q N 4.611 124.419 119.800 0.013 0.000 2.333 787 Q HA 0.601 4.941 4.340 0.000 0.000 0.265 787 Q C -1.125 174.861 176.000 -0.023 0.000 0.989 787 Q CA -0.591 55.210 55.803 -0.004 0.000 0.842 787 Q CB 2.518 31.245 28.738 -0.020 0.000 1.262 787 Q HN 0.654 nan 8.270 nan 0.000 0.451 788 L N 3.493 124.698 121.223 -0.029 0.000 2.326 788 L HA 0.447 4.787 4.340 0.000 0.000 0.278 788 L C -0.453 176.358 176.870 -0.098 0.000 1.092 788 L CA -0.497 54.316 54.840 -0.045 0.000 0.810 788 L CB 0.460 42.510 42.059 -0.014 0.000 1.153 788 L HN 0.486 nan 8.230 nan 0.000 0.439 789 I N 2.237 122.725 120.570 -0.136 0.000 2.465 789 I HA 0.511 4.681 4.170 0.000 0.000 0.291 789 I C 0.069 176.091 176.117 -0.158 0.000 1.014 789 I CA 0.086 61.260 61.300 -0.209 0.000 1.093 789 I CB 2.191 39.982 38.000 -0.349 0.000 1.267 789 I HN 0.508 nan 8.210 nan 0.000 0.431 790 T N 4.075 118.557 114.554 -0.120 0.000 2.843 790 T HA 0.270 4.620 4.350 0.000 0.000 0.302 790 T C -1.132 173.545 174.700 -0.039 0.000 1.232 790 T CA -0.586 61.477 62.100 -0.061 0.000 1.009 790 T CB 1.472 70.329 68.868 -0.020 0.000 1.254 790 T HN 0.636 nan 8.240 nan 0.000 0.504 791 Q N 2.626 122.423 119.800 -0.004 0.000 2.308 791 Q HA 0.056 4.396 4.340 0.000 0.000 0.313 791 Q C -0.303 175.694 176.000 -0.005 0.000 1.075 791 Q CA -0.235 55.575 55.803 0.010 0.000 0.995 791 Q CB 0.188 28.934 28.738 0.012 0.000 1.107 791 Q HN 0.605 nan 8.270 nan 0.000 0.380 792 L N 5.214 126.434 121.223 -0.005 0.000 2.540 792 L HA -0.017 4.323 4.340 0.000 0.000 0.276 792 L C -0.457 176.407 176.870 -0.010 0.000 1.212 792 L CA 0.963 55.796 54.840 -0.012 0.000 0.893 792 L CB 0.499 42.550 42.059 -0.014 0.000 1.138 792 L HN 0.705 nan 8.230 nan 0.000 0.491 793 M N 8.025 127.620 119.600 -0.008 0.000 2.289 793 M HA 0.277 4.757 4.480 0.000 0.000 0.354 793 M C -1.644 174.668 176.300 0.021 0.000 1.210 793 M CA -2.337 52.968 55.300 0.009 0.000 1.174 793 M CB 0.401 33.002 32.600 0.001 0.000 1.297 793 M HN 0.364 nan 8.290 nan 0.000 0.423 794 P HA -0.095 nan 4.420 nan 0.000 0.216 794 P C 0.824 177.993 177.300 -0.218 0.000 1.150 794 P CA 1.526 64.531 63.100 -0.160 0.000 0.837 794 P CB 0.027 31.549 31.700 -0.296 0.000 0.786 795 F N -1.195 118.764 119.950 0.016 0.000 2.773 795 F HA 0.334 4.862 4.527 0.000 0.000 0.304 795 F C 1.791 177.637 175.800 0.076 0.000 1.129 795 F CA 0.559 58.601 58.000 0.070 0.000 1.378 795 F CB -0.829 38.187 39.000 0.026 0.000 1.095 795 F HN -0.022 nan 8.300 nan 0.000 0.565 796 G N -0.052 108.834 108.800 0.143 0.000 2.698 796 G HA2 -0.333 3.627 3.960 0.000 0.000 0.233 796 G HA3 -0.333 3.627 3.960 0.000 0.000 0.233 796 G C -0.169 174.761 174.900 0.050 0.000 1.352 796 G CA -0.887 44.264 45.100 0.086 0.000 0.879 796 G HN 0.452 nan 8.290 nan 0.000 0.567 797 C N 0.043 119.363 119.300 0.033 0.000 2.642 797 C HA 0.385 4.846 4.460 0.000 0.000 0.420 797 C C 2.353 177.344 174.990 0.003 0.000 1.349 797 C CA 0.478 59.495 59.018 -0.002 0.000 1.821 797 C CB -0.204 27.539 27.740 0.006 0.000 2.637 797 C HN 1.354 nan 8.230 nan 0.000 0.605 798 L N 5.416 126.585 121.223 -0.089 0.000 2.083 798 L HA 0.002 4.343 4.340 0.000 0.000 0.209 798 L C 1.965 178.829 176.870 -0.010 0.000 1.083 798 L CA 1.839 56.581 54.840 -0.165 0.000 0.752 798 L CB -1.124 40.731 42.059 -0.341 0.000 0.899 798 L HN 0.880 nan 8.230 nan 0.000 0.433 799 L N -0.056 121.178 121.223 0.019 0.000 1.971 799 L HA -0.281 4.059 4.340 0.000 0.000 0.215 799 L C 2.087 179.026 176.870 0.115 0.000 1.072 799 L CA 2.268 57.157 54.840 0.082 0.000 0.758 799 L CB -1.165 40.945 42.059 0.085 0.000 0.889 799 L HN 0.348 nan 8.230 nan 0.000 0.433 800 D N -1.871 118.593 120.400 0.107 0.000 2.178 800 D HA -0.249 4.391 4.640 0.000 0.000 0.201 800 D C 2.014 178.410 176.300 0.159 0.000 0.980 800 D CA 1.581 55.647 54.000 0.110 0.000 0.842 800 D CB -0.346 40.510 40.800 0.093 0.000 0.948 800 D HN 0.551 nan 8.370 nan 0.000 0.472 801 Y N 1.418 121.764 120.300 0.076 0.000 2.263 801 Y HA -0.173 4.377 4.550 0.000 0.000 0.292 801 Y C 2.215 178.250 175.900 0.226 0.000 1.130 801 Y CA 1.161 59.355 58.100 0.157 0.000 1.179 801 Y CB -0.100 38.387 38.460 0.045 0.000 0.998 801 Y HN -0.062 nan 8.280 nan 0.000 0.532 802 V N -1.080 119.035 119.914 0.336 0.000 2.427 802 V HA -0.193 3.927 4.120 0.000 0.000 0.248 802 V C 2.233 178.476 176.094 0.248 0.000 1.051 802 V CA 1.859 64.366 62.300 0.346 0.000 1.048 802 V CB -0.806 31.213 31.823 0.326 0.000 0.666 802 V HN 0.273 nan 8.190 nan 0.000 0.456 803 R N 0.409 121.004 120.500 0.159 0.000 2.073 803 R HA -0.168 4.172 4.340 0.000 0.000 0.234 803 R C 2.468 178.759 176.300 -0.015 0.000 1.134 803 R CA 1.949 58.100 56.100 0.084 0.000 0.952 803 R CB -0.474 29.866 30.300 0.068 0.000 0.850 803 R HN 0.588 nan 8.270 nan 0.000 0.433 804 E N 0.158 120.313 120.200 -0.074 0.000 2.204 804 E HA -0.151 4.199 4.350 0.000 0.000 0.195 804 E C 0.292 176.600 176.600 -0.487 0.000 0.990 804 E CA 1.467 57.693 56.400 -0.289 0.000 0.821 804 E CB 0.107 29.610 29.700 -0.328 0.000 0.750 804 E HN 0.482 nan 8.360 nan 0.000 0.477 805 H N -1.348 117.613 119.070 -0.182 0.000 2.649 805 H HA 0.287 4.843 4.556 0.000 0.000 0.258 805 H C 0.794 176.062 175.328 -0.100 0.000 1.165 805 H CA -0.082 55.858 56.048 -0.181 0.000 1.006 805 H CB 0.582 30.152 29.762 -0.320 0.000 1.743 805 H HN 0.038 nan 8.280 nan 0.000 0.609 806 K N 0.664 121.046 120.400 -0.029 0.000 2.081 806 K HA -0.262 4.058 4.320 0.000 0.000 0.222 806 K C 0.793 177.192 176.600 -0.335 0.000 1.055 806 K CA 2.163 58.252 56.287 -0.330 0.000 0.954 806 K CB -0.158 32.043 32.500 -0.498 0.000 0.732 806 K HN 0.331 nan 8.250 nan 0.000 0.458 807 D N -0.269 120.005 120.400 -0.210 0.000 2.384 807 D HA -0.125 4.516 4.640 0.000 0.000 0.222 807 D C 0.888 177.139 176.300 -0.081 0.000 0.976 807 D CA 0.846 54.752 54.000 -0.156 0.000 0.915 807 D CB -0.216 40.515 40.800 -0.115 0.000 0.896 807 D HN 0.425 nan 8.370 nan 0.000 0.523 808 N N -0.139 118.541 118.700 -0.032 0.000 2.184 808 N HA 0.081 4.821 4.740 0.000 0.000 0.234 808 N C -0.542 174.957 175.510 -0.019 0.000 1.282 808 N CA -0.120 52.921 53.050 -0.015 0.000 0.877 808 N CB 1.130 39.627 38.487 0.016 0.000 1.184 808 N HN -0.035 nan 8.380 nan 0.000 0.510 809 I N 1.338 121.937 120.570 0.048 0.000 2.315 809 I HA 0.365 4.536 4.170 0.000 0.000 0.291 809 I C 0.788 176.985 176.117 0.132 0.000 1.006 809 I CA -0.559 60.799 61.300 0.096 0.000 1.265 809 I CB 1.663 39.858 38.000 0.326 0.000 1.387 809 I HN -0.058 nan 8.210 nan 0.000 0.475 810 G N 2.423 111.274 108.800 0.085 0.000 2.552 810 G HA2 0.330 4.290 3.960 0.000 0.000 0.324 810 G HA3 0.330 4.290 3.960 0.000 0.000 0.324 810 G C 0.822 175.759 174.900 0.063 0.000 1.217 810 G CA -0.058 45.097 45.100 0.091 0.000 0.989 810 G HN 0.629 nan 8.290 nan 0.000 0.490 811 S N -0.780 114.941 115.700 0.036 0.000 2.383 811 S HA -0.249 4.221 4.470 0.000 0.000 0.229 811 S C 2.076 176.643 174.600 -0.054 0.000 1.030 811 S CA 1.996 60.199 58.200 0.005 0.000 1.002 811 S CB -0.379 62.835 63.200 0.024 0.000 0.829 811 S HN 0.521 nan 8.310 nan 0.000 0.467 812 Q N 0.367 120.116 119.800 -0.085 0.000 2.096 812 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 812 Q C 1.711 177.482 176.000 -0.383 0.000 0.982 812 Q CA 1.919 57.601 55.803 -0.201 0.000 0.850 812 Q CB -0.689 27.902 28.738 -0.246 0.000 0.901 812 Q HN 0.763 nan 8.270 nan 0.000 0.422 813 Y N -0.381 119.657 120.300 -0.437 0.000 2.163 813 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 813 Y C 1.968 177.120 175.900 -1.247 0.000 1.136 813 Y CA 1.359 58.911 58.100 -0.914 0.000 1.147 813 Y CB -0.173 37.710 38.460 -0.961 0.000 0.987 813 Y HN 0.086 nan 8.280 nan 0.000 0.509 814 L N -0.766 120.120 121.223 -0.561 0.000 2.012 814 L HA -0.267 4.073 4.340 0.000 0.000 0.210 814 L C 2.220 179.012 176.870 -0.131 0.000 1.073 814 L CA 1.326 56.005 54.840 -0.268 0.000 0.748 814 L CB -0.697 41.299 42.059 -0.105 0.000 0.891 814 L HN 0.258 nan 8.230 nan 0.000 0.431 815 L N -0.773 120.387 121.223 -0.105 0.000 2.109 815 L HA -0.173 4.167 4.340 0.000 0.000 0.207 815 L C 2.148 178.995 176.870 -0.038 0.000 1.086 815 L CA 1.332 56.190 54.840 0.030 0.000 0.760 815 L CB -0.586 41.523 42.059 0.084 0.000 0.910 815 L HN 0.352 nan 8.230 nan 0.000 0.437 816 N N -0.931 117.660 118.700 -0.181 0.000 2.166 816 N HA -0.199 4.541 4.740 0.000 0.000 0.186 816 N C 1.691 177.185 175.510 -0.027 0.000 1.019 816 N CA 0.932 53.886 53.050 -0.159 0.000 0.856 816 N CB -0.073 38.243 38.487 -0.285 0.000 0.993 816 N HN 0.310 nan 8.380 nan 0.000 0.426 817 W N 1.319 122.573 121.300 -0.077 0.000 2.335 817 W HA -0.123 4.538 4.660 0.000 0.000 0.311 817 W C 2.388 178.803 176.519 -0.173 0.000 1.213 817 W CA 0.057 57.341 57.345 -0.102 0.000 1.274 817 W CB -1.513 27.906 29.460 -0.067 0.000 1.148 817 W HN 0.153 nan 8.180 nan 0.000 0.498 818 C N -0.338 118.942 119.300 -0.034 0.000 2.413 818 C HA -0.163 4.297 4.460 0.000 0.000 0.276 818 C C 2.827 177.709 174.990 -0.180 0.000 1.248 818 C CA 1.010 59.824 59.018 -0.341 0.000 1.742 818 C CB -1.392 25.722 27.740 -1.042 0.000 2.017 818 C HN 0.113 nan 8.230 nan 0.000 0.481 819 V N 0.614 120.475 119.914 -0.088 0.000 2.261 819 V HA -0.290 3.830 4.120 0.000 0.000 0.246 819 V C 2.475 178.507 176.094 -0.103 0.000 1.047 819 V CA 2.043 64.329 62.300 -0.023 0.000 1.015 819 V CB -0.931 30.888 31.823 -0.007 0.000 0.642 819 V HN 0.611 nan 8.190 nan 0.000 0.446 820 Q N -0.530 119.160 119.800 -0.182 0.000 2.084 820 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 820 Q C 2.249 178.078 176.000 -0.284 0.000 0.978 820 Q CA 1.749 57.255 55.803 -0.495 0.000 0.844 820 Q CB -0.241 28.228 28.738 -0.449 0.000 0.898 820 Q HN 0.604 nan 8.270 nan 0.000 0.426 821 I N 0.580 121.114 120.570 -0.060 0.000 2.252 821 I HA -0.217 3.954 4.170 0.000 0.000 0.245 821 I C 2.401 178.585 176.117 0.111 0.000 1.102 821 I CA 0.824 62.152 61.300 0.046 0.000 1.385 821 I CB -0.398 37.639 38.000 0.062 0.000 1.064 821 I HN 0.121 nan 8.210 nan 0.000 0.414 822 A N 0.693 123.634 122.820 0.201 0.000 2.024 822 A HA -0.236 4.084 4.320 0.000 0.000 0.220 822 A C 2.295 179.869 177.584 -0.016 0.000 1.164 822 A CA 1.709 53.784 52.037 0.063 0.000 0.643 822 A CB -0.429 18.595 19.000 0.040 0.000 0.806 822 A HN 0.354 nan 8.150 nan 0.000 0.451 823 K N -1.085 119.302 120.400 -0.023 0.000 2.044 823 K HA -0.002 4.318 4.320 0.000 0.000 0.204 823 K C 2.241 178.887 176.600 0.077 0.000 1.049 823 K CA 0.835 57.133 56.287 0.019 0.000 0.945 823 K CB -0.475 32.017 32.500 -0.012 0.000 0.724 823 K HN 0.423 nan 8.250 nan 0.000 0.440 824 G N 1.398 110.253 108.800 0.091 0.000 2.505 824 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 824 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 824 G C 1.425 176.368 174.900 0.072 0.000 1.145 824 G CA 0.967 46.156 45.100 0.147 0.000 0.761 824 G HN 0.093 nan 8.290 nan 0.000 0.571 825 M N 0.367 119.870 119.600 -0.162 0.000 2.288 825 M HA 0.059 4.539 4.480 0.000 0.000 0.266 825 M C 2.117 178.167 176.300 -0.417 0.000 1.072 825 M CA 0.804 55.800 55.300 -0.506 0.000 1.132 825 M CB -1.152 30.606 32.600 -1.403 0.000 1.386 825 M HN 0.320 nan 8.290 nan 0.000 0.432 826 N N 0.020 118.602 118.700 -0.196 0.000 2.270 826 N HA -0.186 4.554 4.740 0.000 0.000 0.181 826 N C 1.681 177.199 175.510 0.013 0.000 1.016 826 N CA 0.951 53.990 53.050 -0.017 0.000 0.870 826 N CB -0.212 38.316 38.487 0.068 0.000 0.979 826 N HN 0.297 nan 8.380 nan 0.000 0.431 827 Y N 0.955 121.234 120.300 -0.034 0.000 2.145 827 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 827 Y C 1.788 177.683 175.900 -0.009 0.000 1.145 827 Y CA 1.624 59.721 58.100 -0.005 0.000 1.148 827 Y CB -0.404 38.072 38.460 0.025 0.000 0.981 827 Y HN 0.078 nan 8.280 nan 0.000 0.507 828 L N 0.292 121.511 121.223 -0.007 0.000 2.042 828 L HA -0.244 4.096 4.340 0.000 0.000 0.210 828 L C 2.565 179.377 176.870 -0.097 0.000 1.076 828 L CA 2.022 56.841 54.840 -0.036 0.000 0.749 828 L CB -0.761 41.392 42.059 0.156 0.000 0.893 828 L HN 0.342 nan 8.230 nan 0.000 0.432 829 E N 0.468 120.579 120.200 -0.149 0.000 2.058 829 E HA -0.266 4.084 4.350 0.000 0.000 0.194 829 E C 1.711 178.139 176.600 -0.286 0.000 0.997 829 E CA 1.724 57.883 56.400 -0.402 0.000 0.801 829 E CB 0.039 29.485 29.700 -0.423 0.000 0.746 829 E HN 0.397 nan 8.360 nan 0.000 0.450 830 D N 0.179 120.441 120.400 -0.230 0.000 2.149 830 D HA -0.164 4.477 4.640 0.000 0.000 0.198 830 D C 1.637 177.818 176.300 -0.199 0.000 0.990 830 D CA 0.937 54.819 54.000 -0.196 0.000 0.839 830 D CB -0.147 40.538 40.800 -0.192 0.000 0.948 830 D HN 0.199 nan 8.370 nan 0.000 0.460 831 R N 0.450 120.775 120.500 -0.291 0.000 2.320 831 R HA 0.165 4.505 4.340 0.000 0.000 0.211 831 R C 0.222 176.477 176.300 -0.075 0.000 0.931 831 R CA -0.111 55.854 56.100 -0.225 0.000 1.071 831 R CB 0.162 30.241 30.300 -0.368 0.000 1.025 831 R HN 0.247 nan 8.270 nan 0.000 0.495 832 R N 0.254 120.748 120.500 -0.009 0.000 3.531 832 R HA -0.153 4.188 4.340 0.000 0.000 0.280 832 R C -0.629 175.806 176.300 0.224 0.000 1.130 832 R CA 0.457 56.659 56.100 0.169 0.000 0.757 832 R CB -2.407 27.965 30.300 0.120 0.000 1.218 832 R HN 0.158 nan 8.270 nan 0.000 0.454 833 L N 0.595 121.951 121.223 0.221 0.000 2.309 833 L HA 0.459 4.800 4.340 0.000 0.000 0.282 833 L C 0.477 177.525 176.870 0.296 0.000 1.036 833 L CA -0.989 53.970 54.840 0.199 0.000 0.806 833 L CB 1.923 44.058 42.059 0.128 0.000 1.220 833 L HN -0.151 nan 8.230 nan 0.000 0.429 834 V N 3.058 123.070 119.914 0.163 0.000 2.350 834 V HA 0.083 4.203 4.120 0.000 0.000 0.276 834 V C 0.958 177.170 176.094 0.196 0.000 1.028 834 V CA -0.400 62.000 62.300 0.168 0.000 0.860 834 V CB 0.962 32.798 31.823 0.022 0.000 0.990 834 V HN 0.762 nan 8.190 nan 0.000 0.453 835 H N 5.364 124.551 119.070 0.196 0.000 2.389 835 H HA -0.049 4.507 4.556 0.000 0.000 0.299 835 H C 1.646 177.031 175.328 0.095 0.000 1.081 835 H CA 1.822 57.977 56.048 0.178 0.000 1.345 835 H CB 0.322 30.184 29.762 0.167 0.000 1.393 835 H HN 0.716 nan 8.280 nan 0.000 0.520 836 R N -0.423 120.249 120.500 0.287 0.000 4.016 836 R HA -0.200 4.140 4.340 0.000 0.000 0.385 836 R C -0.475 175.964 176.300 0.232 0.000 1.158 836 R CA 1.219 57.422 56.100 0.173 0.000 1.117 836 R CB -1.231 28.977 30.300 -0.154 0.000 1.635 836 R HN 0.376 nan 8.270 nan 0.000 0.560 837 D N -0.504 120.185 120.400 0.481 0.000 3.120 837 D HA 0.094 4.735 4.640 0.000 0.000 0.331 837 D C -1.098 175.272 176.300 0.117 0.000 1.595 837 D CA -0.439 53.717 54.000 0.260 0.000 0.771 837 D CB 0.291 41.156 40.800 0.108 0.000 1.274 837 D HN 0.048 nan 8.370 nan 0.000 0.503 838 L N 1.687 122.915 121.223 0.009 0.000 2.410 838 L HA 0.656 4.997 4.340 0.000 0.000 0.273 838 L C -0.434 176.415 176.870 -0.035 0.000 1.144 838 L CA 0.370 55.108 54.840 -0.170 0.000 0.863 838 L CB 0.433 42.478 42.059 -0.023 0.000 1.140 838 L HN 0.226 nan 8.230 nan 0.000 0.463 839 A N 3.869 126.621 122.820 -0.114 0.000 2.597 839 A HA 0.665 4.986 4.320 0.000 0.000 0.292 839 A C 0.491 178.063 177.584 -0.020 0.000 1.057 839 A CA -0.172 51.815 52.037 -0.083 0.000 0.674 839 A CB 0.271 18.862 19.000 -0.681 0.000 1.278 839 A HN 1.108 nan 8.150 nan 0.000 0.416 840 A N 0.852 123.744 122.820 0.120 0.000 1.986 840 A HA -0.188 4.132 4.320 0.000 0.000 0.220 840 A C 1.992 179.566 177.584 -0.018 0.000 1.171 840 A CA 2.224 54.292 52.037 0.051 0.000 0.640 840 A CB -0.656 18.419 19.000 0.124 0.000 0.811 840 A HN 1.181 nan 8.150 nan 0.000 0.451 841 R N -0.672 119.802 120.500 -0.043 0.000 2.152 841 R HA -0.070 4.270 4.340 0.000 0.000 0.232 841 R C 0.146 176.386 176.300 -0.100 0.000 1.117 841 R CA 1.626 57.682 56.100 -0.074 0.000 0.981 841 R CB -0.475 29.754 30.300 -0.118 0.000 0.870 841 R HN 0.381 nan 8.270 nan 0.000 0.451 842 N N 0.947 119.568 118.700 -0.131 0.000 2.320 842 N HA 0.140 4.881 4.740 0.000 0.000 0.237 842 N C -1.119 174.310 175.510 -0.134 0.000 1.129 842 N CA 0.025 52.993 53.050 -0.136 0.000 0.854 842 N CB 1.419 39.815 38.487 -0.152 0.000 1.083 842 N HN -0.017 nan 8.380 nan 0.000 0.504 843 V N 1.691 121.536 119.914 -0.116 0.000 2.448 843 V HA 0.461 4.581 4.120 0.000 0.000 0.295 843 V C 0.055 176.078 176.094 -0.118 0.000 1.025 843 V CA -0.748 61.480 62.300 -0.120 0.000 0.859 843 V CB 2.121 33.859 31.823 -0.142 0.000 0.988 843 V HN 0.009 nan 8.190 nan 0.000 0.431 844 L N 4.446 125.612 121.223 -0.095 0.000 2.334 844 L HA 0.693 5.033 4.340 0.000 0.000 0.272 844 L C -0.560 176.243 176.870 -0.111 0.000 1.020 844 L CA -1.064 53.725 54.840 -0.084 0.000 0.812 844 L CB 2.074 44.107 42.059 -0.042 0.000 1.264 844 L HN 0.312 nan 8.230 nan 0.000 0.439 845 V N 1.714 121.563 119.914 -0.108 0.000 2.311 845 V HA 0.157 4.277 4.120 0.000 0.000 0.275 845 V C 0.885 176.998 176.094 0.032 0.000 1.022 845 V CA -0.441 61.772 62.300 -0.146 0.000 0.830 845 V CB 0.976 32.590 31.823 -0.349 0.000 1.012 845 V HN 0.772 nan 8.190 nan 0.000 0.452 846 K N 3.245 123.647 120.400 0.003 0.000 2.031 846 K HA -0.019 4.301 4.320 0.000 0.000 0.205 846 K C 0.863 177.590 176.600 0.211 0.000 1.049 846 K CA 1.646 57.960 56.287 0.044 0.000 0.939 846 K CB 0.294 32.690 32.500 -0.174 0.000 0.717 846 K HN 0.817 nan 8.250 nan 0.000 0.438 847 T N -3.650 110.940 114.554 0.060 0.000 2.883 847 T HA 0.321 4.672 4.350 0.000 0.000 0.296 847 T C -2.537 171.959 174.700 -0.341 0.000 1.117 847 T CA -1.800 60.211 62.100 -0.149 0.000 1.006 847 T CB 1.765 70.664 68.868 0.052 0.000 1.191 847 T HN -0.212 nan 8.240 nan 0.000 0.508 848 P HA -0.100 nan 4.420 nan 0.000 0.221 848 P C 1.254 178.779 177.300 0.375 0.000 1.145 848 P CA 0.977 63.943 63.100 -0.223 0.000 0.795 848 P CB 0.043 31.625 31.700 -0.197 0.000 0.775 849 Q N -2.042 117.934 119.800 0.293 0.000 2.319 849 Q HA 0.022 4.363 4.340 0.000 0.000 0.202 849 Q C -0.039 176.139 176.000 0.297 0.000 0.896 849 Q CA 0.635 56.628 55.803 0.316 0.000 0.942 849 Q CB -0.308 28.524 28.738 0.156 0.000 1.083 849 Q HN 0.320 nan 8.270 nan 0.000 0.510 850 H N 1.149 120.312 119.070 0.155 0.000 3.177 850 H HA 0.418 4.974 4.556 0.000 0.000 0.314 850 H C -1.262 174.105 175.328 0.065 0.000 1.059 850 H CA -1.057 55.071 56.048 0.133 0.000 1.515 850 H CB 1.071 30.886 29.762 0.089 0.000 1.672 850 H HN 0.028 nan 8.280 nan 0.000 0.514 851 V N 2.195 122.345 119.914 0.393 0.000 2.732 851 V HA 0.742 4.862 4.120 0.000 0.000 0.310 851 V C -0.396 175.867 176.094 0.282 0.000 1.053 851 V CA -0.819 61.570 62.300 0.149 0.000 0.957 851 V CB 2.311 34.048 31.823 -0.144 0.000 1.018 851 V HN 0.575 nan 8.190 nan 0.000 0.452 852 K N 3.092 123.563 120.400 0.120 0.000 2.498 852 K HA 0.612 4.932 4.320 0.000 0.000 0.254 852 K C -1.370 175.265 176.600 0.058 0.000 0.933 852 K CA -0.711 55.655 56.287 0.132 0.000 0.806 852 K CB 2.807 35.355 32.500 0.079 0.000 1.301 852 K HN 0.680 nan 8.250 nan 0.000 0.432 853 I N 1.497 122.119 120.570 0.086 0.000 2.529 853 I HA 0.109 4.280 4.170 0.000 0.000 0.284 853 I C 0.710 176.835 176.117 0.013 0.000 1.082 853 I CA 0.385 61.696 61.300 0.018 0.000 1.406 853 I CB 1.297 39.325 38.000 0.048 0.000 1.405 853 I HN 0.588 nan 8.210 nan 0.000 0.548 854 T N 2.754 117.218 114.554 -0.150 0.000 2.693 854 T HA 0.308 4.658 4.350 0.000 0.000 0.278 854 T C -1.253 173.130 174.700 -0.529 0.000 0.994 854 T CA -0.309 61.635 62.100 -0.259 0.000 1.033 854 T CB 0.979 69.797 68.868 -0.083 0.000 1.342 854 T HN 0.726 nan 8.240 nan 0.000 0.538 855 D N 0.083 120.232 120.400 -0.419 0.000 3.437 855 D HA -0.128 4.512 4.640 0.000 0.000 0.243 855 D C -0.540 175.458 176.300 -0.503 0.000 1.104 855 D CA 0.396 54.213 54.000 -0.305 0.000 1.009 855 D CB -1.009 39.690 40.800 -0.168 0.000 0.937 855 D HN 0.373 nan 8.370 nan 0.000 0.417 856 F N -0.086 119.815 119.950 -0.081 0.000 2.663 856 F HA 0.312 4.839 4.527 0.000 0.000 0.299 856 F C 2.279 177.987 175.800 -0.153 0.000 1.143 856 F CA 0.112 57.996 58.000 -0.194 0.000 1.387 856 F CB 0.208 39.144 39.000 -0.106 0.000 1.019 856 F HN 0.371 nan 8.300 nan 0.000 0.523 857 G N 0.715 109.491 108.800 -0.040 0.000 2.503 857 G HA2 -0.260 3.701 3.960 0.000 0.000 0.221 857 G HA3 -0.260 3.701 3.960 0.000 0.000 0.221 857 G C 1.775 176.643 174.900 -0.053 0.000 1.131 857 G CA 0.687 45.768 45.100 -0.033 0.000 0.756 857 G HN 0.364 nan 8.290 nan 0.000 0.572 858 R N -0.123 120.313 120.500 -0.106 0.000 2.476 858 R HA 0.456 4.797 4.340 0.000 0.000 0.276 858 R C 0.885 177.110 176.300 -0.126 0.000 0.941 858 R CA 0.139 56.167 56.100 -0.119 0.000 1.088 858 R CB 0.639 30.862 30.300 -0.128 0.000 1.216 858 R HN 0.263 nan 8.270 nan 0.000 0.533 859 A N 2.196 124.958 122.820 -0.097 0.000 2.531 859 A HA 0.174 4.494 4.320 0.000 0.000 0.236 859 A C -0.120 177.457 177.584 -0.011 0.000 1.062 859 A CA 0.614 52.633 52.037 -0.030 0.000 0.760 859 A CB 0.264 19.328 19.000 0.106 0.000 0.995 859 A HN 0.175 nan 8.150 nan 0.000 0.501 860 K N 1.100 121.497 120.400 -0.005 0.000 2.536 860 K HA 0.525 4.845 4.320 0.000 0.000 0.269 860 K C -1.181 175.432 176.600 0.021 0.000 0.965 860 K CA -0.727 55.555 56.287 -0.008 0.000 0.860 860 K CB 1.838 34.305 32.500 -0.055 0.000 1.423 860 K HN 0.618 nan 8.250 nan 0.000 0.438 861 L N 2.053 123.290 121.223 0.024 0.000 2.439 861 L HA 0.172 4.512 4.340 0.000 0.000 0.269 861 L C 0.095 176.972 176.870 0.012 0.000 1.179 861 L CA -0.650 54.212 54.840 0.036 0.000 0.828 861 L CB 0.212 42.294 42.059 0.038 0.000 1.106 861 L HN 0.423 nan 8.230 nan 0.000 0.467 862 L N 3.241 124.469 121.223 0.008 0.000 2.540 862 L HA 0.194 4.534 4.340 0.000 0.000 0.276 862 L C 0.849 177.718 176.870 -0.001 0.000 1.212 862 L CA 0.877 55.694 54.840 -0.038 0.000 0.893 862 L CB 0.116 42.147 42.059 -0.048 0.000 1.138 862 L HN 0.752 nan 8.230 nan 0.000 0.491 863 G N 3.681 112.482 108.800 0.001 0.000 2.374 863 G HA2 0.063 4.023 3.960 0.000 0.000 0.289 863 G HA3 0.063 4.023 3.960 0.000 0.000 0.289 863 G C 0.239 175.147 174.900 0.013 0.000 1.004 863 G CA 0.519 45.628 45.100 0.015 0.000 1.292 863 G HN 1.331 nan 8.290 nan 0.000 0.502 864 A N 0.342 123.168 122.820 0.011 0.000 2.385 864 A HA 0.967 5.288 4.320 0.000 0.000 0.209 864 A C 0.619 178.205 177.584 0.004 0.000 2.123 864 A CA 1.433 53.471 52.037 0.001 0.000 1.674 864 A CB 0.731 19.725 19.000 -0.010 0.000 1.212 864 A HN 1.335 nan 8.150 nan 0.000 0.422 877 P HA 0.501 nan 4.420 nan 0.000 0.274 877 P C 0.765 178.227 177.300 0.271 0.000 1.470 877 P CA -0.066 63.133 63.100 0.165 0.000 1.001 877 P CB 1.242 32.973 31.700 0.053 0.000 1.332 878 I N 2.285 122.984 120.570 0.215 0.000 2.233 878 I HA -0.191 3.979 4.170 0.000 0.000 0.243 878 I C 2.103 178.283 176.117 0.105 0.000 1.093 878 I CA 1.173 62.536 61.300 0.105 0.000 1.380 878 I CB -0.171 37.842 38.000 0.022 0.000 1.067 878 I HN 0.221 nan 8.210 nan 0.000 0.413 879 K N -0.183 120.331 120.400 0.190 0.000 2.360 879 K HA -0.156 4.164 4.320 0.000 0.000 0.201 879 K C 1.452 178.058 176.600 0.010 0.000 1.046 879 K CA 1.054 57.363 56.287 0.037 0.000 0.945 879 K CB -0.048 32.433 32.500 -0.030 0.000 0.750 879 K HN 0.471 nan 8.250 nan 0.000 0.464 880 W N 0.234 121.620 121.300 0.144 0.000 3.220 880 W HA 0.244 4.904 4.660 0.000 0.000 0.328 880 W C 0.177 176.802 176.519 0.178 0.000 1.205 880 W CA -0.438 57.038 57.345 0.218 0.000 1.773 880 W CB 0.249 29.826 29.460 0.196 0.000 1.086 880 W HN 0.002 nan 8.180 nan 0.000 0.622 881 M N 0.400 120.101 119.600 0.168 0.000 2.277 881 M HA 0.402 4.882 4.480 0.000 0.000 0.350 881 M C 0.653 176.525 176.300 -0.712 0.000 1.180 881 M CA -0.284 54.960 55.300 -0.094 0.000 1.103 881 M CB 1.412 33.976 32.600 -0.060 0.000 1.577 881 M HN -0.253 nan 8.290 nan 0.000 0.459 882 A N 2.093 124.406 122.820 -0.846 0.000 2.466 882 A HA 0.107 4.427 4.320 0.000 0.000 0.238 882 A C 0.871 177.837 177.584 -1.031 0.000 1.074 882 A CA -0.357 50.837 52.037 -1.405 0.000 0.774 882 A CB 0.175 18.901 19.000 -0.457 0.000 1.015 882 A HN 0.985 nan 8.150 nan 0.000 0.498 883 L N 0.848 121.426 121.223 -1.075 0.000 1.994 883 L HA -0.158 4.182 4.340 0.000 0.000 0.208 883 L C 2.303 178.995 176.870 -0.296 0.000 1.071 883 L CA 2.760 57.286 54.840 -0.523 0.000 0.745 883 L CB -0.796 41.083 42.059 -0.301 0.000 0.892 883 L HN 0.856 nan 8.230 nan 0.000 0.431 884 E N -0.739 119.311 120.200 -0.251 0.000 2.233 884 E HA -0.198 4.152 4.350 0.000 0.000 0.199 884 E C 2.012 178.491 176.600 -0.202 0.000 1.004 884 E CA 1.499 57.785 56.400 -0.189 0.000 0.819 884 E CB -0.674 28.898 29.700 -0.212 0.000 0.738 884 E HN 0.488 nan 8.360 nan 0.000 0.478 885 S N 0.157 115.639 115.700 -0.362 0.000 2.395 885 S HA 0.070 4.541 4.470 0.000 0.000 0.225 885 S C 1.923 176.333 174.600 -0.316 0.000 1.027 885 S CA 0.633 58.504 58.200 -0.549 0.000 0.965 885 S CB -0.093 62.667 63.200 -0.733 0.000 0.812 885 S HN 0.211 nan 8.310 nan 0.000 0.482 886 I N 1.098 121.523 120.570 -0.242 0.000 2.500 886 I HA -0.017 4.153 4.170 0.000 0.000 0.252 886 I C 1.564 177.610 176.117 -0.118 0.000 1.142 886 I CA 1.025 62.227 61.300 -0.163 0.000 1.451 886 I CB -0.180 37.711 38.000 -0.182 0.000 1.093 886 I HN 0.218 nan 8.210 nan 0.000 0.430 887 L N -0.791 120.396 121.223 -0.061 0.000 2.513 887 L HA 0.051 4.391 4.340 0.000 0.000 0.222 887 L C 1.025 177.688 176.870 -0.345 0.000 1.096 887 L CA 0.600 55.380 54.840 -0.101 0.000 0.857 887 L CB -0.081 42.021 42.059 0.072 0.000 1.026 887 L HN 0.299 nan 8.230 nan 0.000 0.469 888 H N -1.754 117.241 119.070 -0.125 0.000 3.566 888 H HA 0.235 4.791 4.556 0.000 0.000 0.259 888 H C -0.012 175.256 175.328 -0.100 0.000 1.184 888 H CA -0.826 55.165 56.048 -0.095 0.000 1.107 888 H CB 0.476 30.184 29.762 -0.089 0.000 1.726 888 H HN -0.083 nan 8.280 nan 0.000 0.743 889 R N 0.665 121.132 120.500 -0.054 0.000 3.591 889 R HA -0.178 4.162 4.340 0.000 0.000 0.268 889 R C -0.745 175.478 176.300 -0.129 0.000 1.102 889 R CA 0.619 56.665 56.100 -0.089 0.000 0.732 889 R CB -2.344 28.029 30.300 0.122 0.000 1.117 889 R HN 0.378 nan 8.270 nan 0.000 0.472 890 I N 0.721 121.164 120.570 -0.211 0.000 2.441 890 I HA 0.169 4.339 4.170 0.000 0.000 0.287 890 I C 0.135 176.047 176.117 -0.342 0.000 1.049 890 I CA -0.153 61.059 61.300 -0.146 0.000 1.381 890 I CB 0.440 38.379 38.000 -0.102 0.000 1.409 890 I HN -0.057 nan 8.210 nan 0.000 0.523 891 Y N 3.718 124.021 120.300 0.004 0.000 2.406 891 Y HA 0.527 5.077 4.550 0.000 0.000 0.340 891 Y C 0.259 176.154 175.900 -0.009 0.000 0.975 891 Y CA -0.596 57.511 58.100 0.012 0.000 1.056 891 Y CB 2.314 40.785 38.460 0.018 0.000 1.210 891 Y HN 0.528 nan 8.280 nan 0.000 0.448 892 T N -0.113 114.533 114.554 0.153 0.000 2.816 892 T HA 0.263 4.613 4.350 0.000 0.000 0.299 892 T C 0.628 175.375 174.700 0.080 0.000 1.230 892 T CA -0.512 61.612 62.100 0.039 0.000 1.007 892 T CB 0.861 69.756 68.868 0.044 0.000 1.289 892 T HN 0.747 nan 8.240 nan 0.000 0.508 893 H N 0.925 120.116 119.070 0.201 0.000 2.394 893 H HA -0.087 4.469 4.556 0.000 0.000 0.297 893 H C 1.972 177.441 175.328 0.234 0.000 1.113 893 H CA 1.860 58.071 56.048 0.271 0.000 1.277 893 H CB 0.067 29.975 29.762 0.243 0.000 1.370 893 H HN 0.470 nan 8.280 nan 0.000 0.506 894 Q N 0.418 120.355 119.800 0.228 0.000 2.224 894 Q HA -0.076 4.265 4.340 0.000 0.000 0.203 894 Q C 2.447 178.567 176.000 0.199 0.000 0.970 894 Q CA 1.265 57.145 55.803 0.128 0.000 0.865 894 Q CB -0.340 28.452 28.738 0.090 0.000 0.922 894 Q HN 0.598 nan 8.270 nan 0.000 0.445 895 S N 0.028 115.864 115.700 0.226 0.000 2.436 895 S HA -0.079 4.391 4.470 0.000 0.000 0.228 895 S C 1.343 176.175 174.600 0.386 0.000 1.014 895 S CA 0.756 59.112 58.200 0.260 0.000 0.950 895 S CB 0.049 63.334 63.200 0.141 0.000 0.784 895 S HN 0.092 nan 8.310 nan 0.000 0.504 896 D N 1.740 122.397 120.400 0.428 0.000 2.144 896 D HA -0.007 4.633 4.640 0.000 0.000 0.200 896 D C 2.037 178.720 176.300 0.640 0.000 0.978 896 D CA 0.767 55.101 54.000 0.556 0.000 0.833 896 D CB -0.469 40.722 40.800 0.652 0.000 0.961 896 D HN 0.290 nan 8.370 nan 0.000 0.470 897 V N 0.810 120.953 119.914 0.382 0.000 2.332 897 V HA -0.220 3.900 4.120 0.000 0.000 0.248 897 V C 2.178 178.496 176.094 0.374 0.000 1.055 897 V CA 1.309 63.664 62.300 0.092 0.000 1.038 897 V CB -0.455 31.170 31.823 -0.330 0.000 0.651 897 V HN 0.415 nan 8.190 nan 0.000 0.450 898 W N 1.091 122.546 121.300 0.258 0.000 2.321 898 W HA -0.217 4.443 4.660 0.000 0.000 0.306 898 W C 2.461 179.264 176.519 0.472 0.000 1.217 898 W CA 2.256 59.830 57.345 0.382 0.000 1.257 898 W CB -0.508 29.135 29.460 0.306 0.000 1.145 898 W HN 0.356 nan 8.180 nan 0.000 0.509 899 S N -0.584 115.592 115.700 0.794 0.000 2.414 899 S HA -0.195 4.275 4.470 0.000 0.000 0.227 899 S C 1.426 176.390 174.600 0.607 0.000 1.022 899 S CA 1.096 59.729 58.200 0.722 0.000 0.958 899 S CB -0.967 62.595 63.200 0.603 0.000 0.797 899 S HN 0.375 nan 8.310 nan 0.000 0.493 900 Y N 2.931 123.497 120.300 0.444 0.000 2.114 900 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 900 Y C 2.418 178.480 175.900 0.270 0.000 1.165 900 Y CA 1.460 59.769 58.100 0.348 0.000 1.148 900 Y CB -1.059 37.664 38.460 0.438 0.000 0.972 900 Y HN 0.230 nan 8.280 nan 0.000 0.504 901 G N -0.353 108.698 108.800 0.418 0.000 2.513 901 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 901 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 901 G C 1.644 176.789 174.900 0.407 0.000 1.160 901 G CA 2.040 47.240 45.100 0.168 0.000 0.767 901 G HN 0.402 nan 8.290 nan 0.000 0.571 902 V N 0.725 120.963 119.914 0.540 0.000 2.453 902 V HA -0.143 3.977 4.120 0.000 0.000 0.247 902 V C 3.088 179.387 176.094 0.341 0.000 1.048 902 V CA 2.232 64.750 62.300 0.364 0.000 1.049 902 V CB -1.020 30.863 31.823 0.100 0.000 0.672 902 V HN 0.395 nan 8.190 nan 0.000 0.457 903 T N 0.305 115.050 114.554 0.317 0.000 2.674 903 T HA -0.182 4.169 4.350 0.000 0.000 0.265 903 T C 2.022 176.781 174.700 0.098 0.000 1.039 903 T CA 1.719 63.955 62.100 0.225 0.000 1.150 903 T CB -0.345 68.571 68.868 0.080 0.000 0.864 903 T HN 0.259 nan 8.240 nan 0.000 0.427 904 V N 0.072 119.956 119.914 -0.051 0.000 2.282 904 V HA -0.214 3.906 4.120 0.000 0.000 0.249 904 V C 2.008 178.174 176.094 0.121 0.000 1.057 904 V CA 1.853 64.114 62.300 -0.066 0.000 1.032 904 V CB -0.658 31.096 31.823 -0.115 0.000 0.645 904 V HN 0.657 nan 8.190 nan 0.000 0.447 905 W N 0.989 122.322 121.300 0.055 0.000 2.358 905 W HA -0.189 4.471 4.660 0.000 0.000 0.303 905 W C 2.412 178.949 176.519 0.029 0.000 1.208 905 W CA 1.997 59.394 57.345 0.086 0.000 1.274 905 W CB -0.072 29.502 29.460 0.190 0.000 1.138 905 W HN 0.305 nan 8.180 nan 0.000 0.515 906 E N 0.156 120.586 120.200 0.384 0.000 2.085 906 E HA -0.279 4.071 4.350 0.000 0.000 0.194 906 E C 2.141 178.723 176.600 -0.030 0.000 0.994 906 E CA 1.930 58.451 56.400 0.202 0.000 0.801 906 E CB -0.679 29.209 29.700 0.313 0.000 0.743 906 E HN 0.386 nan 8.360 nan 0.000 0.453 907 L N 0.044 121.253 121.223 -0.024 0.000 2.027 907 L HA -0.150 4.190 4.340 0.000 0.000 0.206 907 L C 2.426 179.085 176.870 -0.351 0.000 1.074 907 L CA 0.639 55.426 54.840 -0.088 0.000 0.745 907 L CB -0.396 41.676 42.059 0.022 0.000 0.898 907 L HN 0.210 nan 8.230 nan 0.000 0.433 908 M N -0.196 119.200 119.600 -0.339 0.000 2.374 908 M HA -0.075 4.405 4.480 0.000 0.000 0.264 908 M C 2.049 177.990 176.300 -0.597 0.000 1.067 908 M CA 1.529 56.561 55.300 -0.446 0.000 1.103 908 M CB -1.473 30.976 32.600 -0.251 0.000 1.402 908 M HN 0.397 nan 8.290 nan 0.000 0.444 909 T N -4.300 109.895 114.554 -0.598 0.000 3.145 909 T HA 0.188 4.538 4.350 0.000 0.000 0.255 909 T C 0.438 175.074 174.700 -0.107 0.000 1.039 909 T CA -0.429 61.401 62.100 -0.450 0.000 0.928 909 T CB -0.646 67.716 68.868 -0.843 0.000 1.029 909 T HN 0.230 nan 8.240 nan 0.000 0.554 910 F N 1.318 121.211 119.950 -0.094 0.000 3.084 910 F HA -0.094 4.433 4.527 0.000 0.000 0.286 910 F C 1.295 177.098 175.800 0.005 0.000 0.855 910 F CA 0.904 58.901 58.000 -0.006 0.000 1.091 910 F CB -2.105 36.890 39.000 -0.007 0.000 1.177 910 F HN 0.692 nan 8.300 nan 0.000 0.542 911 G N -0.433 108.420 108.800 0.087 0.000 2.237 911 G HA2 -0.027 3.933 3.960 0.000 0.000 0.153 911 G HA3 -0.027 3.933 3.960 0.000 0.000 0.153 911 G C 0.101 175.067 174.900 0.110 0.000 1.039 911 G CA -0.188 44.982 45.100 0.117 0.000 0.719 911 G HN 0.547 nan 8.290 nan 0.000 0.491 912 S N -0.234 115.488 115.700 0.036 0.000 2.614 912 S HA 0.523 4.993 4.470 0.000 0.000 0.265 912 S C 0.627 175.402 174.600 0.291 0.000 1.303 912 S CA -0.150 58.111 58.200 0.101 0.000 1.000 912 S CB 0.841 64.005 63.200 -0.060 0.000 0.935 912 S HN 0.434 nan 8.310 nan 0.000 0.551 913 K N 2.618 123.187 120.400 0.281 0.000 2.211 913 K HA 0.322 4.642 4.320 0.000 0.000 0.275 913 K C -2.582 174.129 176.600 0.186 0.000 1.024 913 K CA -1.904 54.536 56.287 0.254 0.000 0.887 913 K CB 0.691 33.308 32.500 0.195 0.000 1.084 913 K HN 0.351 nan 8.250 nan 0.000 0.463 914 P HA -0.089 nan 4.420 nan 0.000 0.266 914 P C -0.969 176.130 177.300 -0.335 0.000 1.215 914 P CA 0.253 62.982 63.100 -0.619 0.000 0.763 914 P CB -0.027 31.149 31.700 -0.873 0.000 0.806 915 Y N -0.301 119.820 120.300 -0.299 0.000 3.389 915 Y HA -0.254 4.296 4.550 0.000 0.000 0.213 915 Y C 0.778 176.639 175.900 -0.065 0.000 1.272 915 Y CA 0.166 58.163 58.100 -0.172 0.000 1.444 915 Y CB -2.948 35.394 38.460 -0.196 0.000 1.445 915 Y HN 0.356 nan 8.280 nan 0.000 0.583 916 D N 0.766 121.216 120.400 0.083 0.000 2.648 916 D HA 0.251 4.891 4.640 0.000 0.000 0.229 916 D C 1.389 177.740 176.300 0.086 0.000 1.119 916 D CA 2.580 56.638 54.000 0.098 0.000 0.850 916 D CB 0.537 41.399 40.800 0.104 0.000 1.169 916 D HN 0.725 nan 8.370 nan 0.000 0.489 917 G N 3.398 112.244 108.800 0.076 0.000 2.900 917 G HA2 -0.310 3.650 3.960 0.000 0.000 0.223 917 G HA3 -0.310 3.650 3.960 0.000 0.000 0.223 917 G C 0.732 175.661 174.900 0.048 0.000 1.293 917 G CA 0.125 45.259 45.100 0.057 0.000 0.792 917 G HN 0.624 nan 8.290 nan 0.000 0.527 918 I N 5.094 125.697 120.570 0.054 0.000 2.668 918 I HA 0.229 4.399 4.170 0.000 0.000 0.285 918 I C -1.261 174.859 176.117 0.006 0.000 1.168 918 I CA -1.120 60.193 61.300 0.023 0.000 1.424 918 I CB 0.651 38.658 38.000 0.011 0.000 1.377 918 I HN 0.146 nan 8.210 nan 0.000 0.560 919 P HA 0.114 nan 4.420 nan 0.000 0.278 919 P C 0.226 177.504 177.300 -0.037 0.000 1.238 919 P CA -0.449 62.646 63.100 -0.009 0.000 0.794 919 P CB 1.392 33.088 31.700 -0.006 0.000 0.955 920 A N 3.059 125.865 122.820 -0.023 0.000 2.084 920 A HA -0.205 4.115 4.320 0.000 0.000 0.221 920 A C 2.084 179.630 177.584 -0.064 0.000 1.161 920 A CA 2.286 54.297 52.037 -0.043 0.000 0.653 920 A CB -1.546 17.455 19.000 0.001 0.000 0.802 920 A HN 0.676 nan 8.150 nan 0.000 0.457 921 S N -0.762 114.908 115.700 -0.049 0.000 2.453 921 S HA -0.059 4.411 4.470 0.000 0.000 0.231 921 S C 1.434 175.992 174.600 -0.070 0.000 1.005 921 S CA 1.074 59.243 58.200 -0.052 0.000 0.949 921 S CB -0.196 62.983 63.200 -0.036 0.000 0.774 921 S HN 0.703 nan 8.310 nan 0.000 0.510 922 E N 0.539 120.690 120.200 -0.082 0.000 2.318 922 E HA 0.121 4.472 4.350 0.000 0.000 0.193 922 E C 1.533 178.052 176.600 -0.135 0.000 0.998 922 E CA 0.088 56.433 56.400 -0.091 0.000 0.859 922 E CB -0.047 29.607 29.700 -0.077 0.000 0.812 922 E HN 0.375 nan 8.360 nan 0.000 0.492 923 I N 1.658 122.115 120.570 -0.189 0.000 2.113 923 I HA -0.336 3.835 4.170 0.000 0.000 0.242 923 I C 2.681 178.657 176.117 -0.235 0.000 1.064 923 I CA 1.895 63.015 61.300 -0.299 0.000 1.320 923 I CB -1.538 36.248 38.000 -0.358 0.000 1.028 923 I HN 0.144 nan 8.210 nan 0.000 0.406 924 S N -0.607 114.989 115.700 -0.175 0.000 2.419 924 S HA -0.153 4.317 4.470 0.000 0.000 0.233 924 S C 2.203 176.742 174.600 -0.101 0.000 1.016 924 S CA 1.466 59.581 58.200 -0.142 0.000 0.974 924 S CB -0.508 62.619 63.200 -0.121 0.000 0.786 924 S HN 0.410 nan 8.310 nan 0.000 0.492 925 S N 1.693 117.337 115.700 -0.093 0.000 2.343 925 S HA -0.006 4.465 4.470 0.000 0.000 0.219 925 S C 1.786 176.350 174.600 -0.059 0.000 1.033 925 S CA 1.315 59.476 58.200 -0.065 0.000 1.014 925 S CB -0.731 62.434 63.200 -0.058 0.000 0.915 925 S HN 0.602 nan 8.310 nan 0.000 0.435 926 I N 1.674 122.196 120.570 -0.080 0.000 2.087 926 I HA -0.267 3.903 4.170 0.000 0.000 0.240 926 I C 2.157 178.245 176.117 -0.049 0.000 1.054 926 I CA 1.573 62.832 61.300 -0.069 0.000 1.311 926 I CB -0.536 37.395 38.000 -0.115 0.000 1.024 926 I HN 0.335 nan 8.210 nan 0.000 0.402 927 L N 0.057 121.235 121.223 -0.076 0.000 2.349 927 L HA -0.214 4.126 4.340 0.000 0.000 0.220 927 L C 2.263 179.146 176.870 0.021 0.000 1.130 927 L CA 1.150 55.983 54.840 -0.012 0.000 0.791 927 L CB -0.571 41.470 42.059 -0.030 0.000 0.918 927 L HN 0.367 nan 8.230 nan 0.000 0.444 928 E N -0.070 120.126 120.200 -0.005 0.000 2.140 928 E HA -0.103 4.247 4.350 0.000 0.000 0.191 928 E C 1.894 178.505 176.600 0.018 0.000 0.973 928 E CA 0.255 56.661 56.400 0.010 0.000 0.829 928 E CB 0.196 29.893 29.700 -0.004 0.000 0.781 928 E HN 0.357 nan 8.360 nan 0.000 0.466 929 K N -0.297 120.109 120.400 0.009 0.000 2.442 929 K HA -0.101 4.219 4.320 0.000 0.000 0.199 929 K C 1.054 177.670 176.600 0.027 0.000 1.044 929 K CA 0.763 57.058 56.287 0.014 0.000 0.941 929 K CB 0.075 32.579 32.500 0.007 0.000 0.759 929 K HN 0.296 nan 8.250 nan 0.000 0.472 930 G N 1.884 110.707 108.800 0.038 0.000 2.176 930 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 930 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 930 G C -0.176 174.757 174.900 0.055 0.000 0.986 930 G CA 0.111 45.242 45.100 0.052 0.000 0.643 930 G HN 0.443 nan 8.290 nan 0.000 0.522 931 E N 0.708 120.934 120.200 0.045 0.000 2.373 931 E HA 0.561 4.911 4.350 0.000 0.000 0.267 931 E C 0.624 177.247 176.600 0.038 0.000 1.032 931 E CA -0.262 56.165 56.400 0.046 0.000 0.889 931 E CB 0.422 30.144 29.700 0.038 0.000 0.984 931 E HN 0.240 nan 8.360 nan 0.000 0.425 932 R N 2.711 123.224 120.500 0.023 0.000 2.869 932 R HA 0.410 4.750 4.340 0.000 0.000 0.263 932 R C -0.693 175.516 176.300 -0.151 0.000 1.066 932 R CA -1.067 54.969 56.100 -0.107 0.000 0.960 932 R CB 0.380 30.668 30.300 -0.019 0.000 1.221 932 R HN 0.590 nan 8.270 nan 0.000 0.474 933 L N 3.701 124.623 121.223 -0.502 0.000 2.483 933 L HA 0.138 4.478 4.340 0.000 0.000 0.276 933 L C -1.489 175.421 176.870 0.066 0.000 1.213 933 L CA -0.955 53.542 54.840 -0.572 0.000 0.843 933 L CB 0.092 41.361 42.059 -1.317 0.000 1.107 933 L HN 0.287 nan 8.230 nan 0.000 0.487 934 P HA 0.000 nan 4.420 nan 0.000 0.274 934 P C -1.301 176.108 177.300 0.181 0.000 1.256 934 P CA -0.655 62.574 63.100 0.215 0.000 0.795 934 P CB 0.583 32.373 31.700 0.151 0.000 1.038 935 Q N 1.033 120.595 119.800 -0.396 0.000 2.293 935 Q HA 0.244 4.584 4.340 0.000 0.000 0.263 935 Q C -2.083 173.720 176.000 -0.330 0.000 1.002 935 Q CA -1.730 53.465 55.803 -1.013 0.000 0.910 935 Q CB -0.075 27.893 28.738 -1.283 0.000 1.185 935 Q HN 0.246 nan 8.270 nan 0.000 0.401 936 P HA 0.045 nan 4.420 nan 0.000 0.268 936 P C -2.242 174.977 177.300 -0.135 0.000 1.205 936 P CA -1.007 61.972 63.100 -0.201 0.000 0.771 936 P CB 0.498 32.017 31.700 -0.303 0.000 0.858 937 P HA -0.205 nan 4.420 nan 0.000 0.216 937 P C 1.249 178.539 177.300 -0.018 0.000 1.157 937 P CA 1.440 64.517 63.100 -0.039 0.000 0.880 937 P CB -0.469 31.225 31.700 -0.009 0.000 0.791 938 I N -4.929 115.643 120.570 0.002 0.000 3.444 938 I HA 0.030 4.200 4.170 0.000 0.000 0.287 938 I C 0.128 176.251 176.117 0.010 0.000 1.302 938 I CA 0.329 61.646 61.300 0.028 0.000 1.368 938 I CB -0.894 37.156 38.000 0.082 0.000 1.048 938 I HN -0.190 nan 8.210 nan 0.000 0.487 939 C N 3.195 122.488 119.300 -0.012 0.000 2.325 939 C HA 0.420 4.880 4.460 0.000 0.000 0.347 939 C C 1.364 176.375 174.990 0.035 0.000 1.263 939 C CA -0.401 58.628 59.018 0.019 0.000 1.806 939 C CB 0.133 27.881 27.740 0.014 0.000 2.405 939 C HN 0.593 nan 8.230 nan 0.000 0.537 940 T N 1.189 115.784 114.554 0.069 0.000 2.748 940 T HA 0.117 4.467 4.350 0.000 0.000 0.304 940 T C 1.338 176.102 174.700 0.107 0.000 1.041 940 T CA -0.446 61.698 62.100 0.073 0.000 1.033 940 T CB 0.537 69.462 68.868 0.094 0.000 0.995 940 T HN 0.637 nan 8.240 nan 0.000 0.536 941 I N 0.114 120.744 120.570 0.100 0.000 2.567 941 I HA -0.144 4.026 4.170 0.000 0.000 0.257 941 I C 1.283 177.463 176.117 0.106 0.000 1.184 941 I CA 1.568 62.949 61.300 0.134 0.000 1.451 941 I CB -0.293 37.765 38.000 0.097 0.000 1.089 941 I HN 0.659 nan 8.210 nan 0.000 0.441 942 D N 0.087 120.543 120.400 0.094 0.000 2.084 942 D HA -0.164 4.476 4.640 0.000 0.000 0.196 942 D C 2.264 178.539 176.300 -0.041 0.000 0.985 942 D CA 1.342 55.365 54.000 0.040 0.000 0.826 942 D CB -0.151 40.733 40.800 0.140 0.000 0.978 942 D HN 0.171 nan 8.370 nan 0.000 0.456 943 V N 0.136 120.056 119.914 0.010 0.000 2.343 943 V HA -0.264 3.857 4.120 0.000 0.000 0.247 943 V C 1.993 178.119 176.094 0.052 0.000 1.051 943 V CA 1.496 63.783 62.300 -0.022 0.000 1.036 943 V CB -0.605 31.259 31.823 0.068 0.000 0.654 943 V HN 0.312 nan 8.190 nan 0.000 0.451 944 Y N -0.461 119.823 120.300 -0.027 0.000 2.293 944 Y HA -0.275 4.276 4.550 0.000 0.000 0.291 944 Y C 2.498 178.345 175.900 -0.088 0.000 1.137 944 Y CA 1.893 59.978 58.100 -0.025 0.000 1.202 944 Y CB 0.009 38.485 38.460 0.026 0.000 0.990 944 Y HN 0.237 nan 8.280 nan 0.000 0.537 945 M N -0.004 119.512 119.600 -0.140 0.000 2.213 945 M HA -0.174 4.306 4.480 0.000 0.000 0.263 945 M C 1.671 177.797 176.300 -0.290 0.000 1.062 945 M CA 1.632 56.787 55.300 -0.240 0.000 1.105 945 M CB -0.264 32.261 32.600 -0.124 0.000 1.385 945 M HN 0.359 nan 8.290 nan 0.000 0.417 946 I N -0.997 119.426 120.570 -0.246 0.000 2.286 946 I HA -0.305 3.865 4.170 0.000 0.000 0.245 946 I C 2.308 178.226 176.117 -0.332 0.000 1.104 946 I CA 1.187 62.341 61.300 -0.243 0.000 1.397 946 I CB -0.376 37.492 38.000 -0.220 0.000 1.072 946 I HN 0.335 nan 8.210 nan 0.000 0.417 947 M N 0.058 119.421 119.600 -0.395 0.000 2.082 947 M HA -0.236 4.244 4.480 0.000 0.000 0.258 947 M C 2.394 177.861 176.300 -1.388 0.000 1.069 947 M CA 1.805 56.630 55.300 -0.793 0.000 1.102 947 M CB -0.371 31.871 32.600 -0.598 0.000 1.336 947 M HN 0.102 nan 8.290 nan 0.000 0.404 948 V N 0.434 119.743 119.914 -1.007 0.000 2.343 948 V HA -0.281 3.839 4.120 0.000 0.000 0.247 948 V C 2.120 177.901 176.094 -0.521 0.000 1.051 948 V CA 1.767 63.626 62.300 -0.734 0.000 1.036 948 V CB -0.747 30.753 31.823 -0.537 0.000 0.654 948 V HN 0.463 nan 8.190 nan 0.000 0.451 949 K N -0.673 119.464 120.400 -0.439 0.000 2.147 949 K HA -0.168 4.153 4.320 0.000 0.000 0.205 949 K C 2.120 178.534 176.600 -0.309 0.000 1.049 949 K CA 1.619 57.731 56.287 -0.290 0.000 0.936 949 K CB -0.541 31.823 32.500 -0.226 0.000 0.722 949 K HN 0.449 nan 8.250 nan 0.000 0.446 950 C N 0.042 119.051 119.300 -0.486 0.000 2.409 950 C HA -0.089 4.372 4.460 0.000 0.000 0.288 950 C C 1.212 175.961 174.990 -0.401 0.000 1.395 950 C CA 0.176 58.932 59.018 -0.435 0.000 1.792 950 C CB -0.915 26.511 27.740 -0.523 0.000 1.847 950 C HN 0.563 nan 8.230 nan 0.000 0.534 951 W N -0.489 120.474 121.300 -0.562 0.000 2.926 951 W HA 0.404 5.064 4.660 0.000 0.000 0.419 951 W C 0.204 176.461 176.519 -0.435 0.000 0.993 951 W CA -1.105 55.627 57.345 -1.022 0.000 2.025 951 W CB -1.023 27.803 29.460 -1.056 0.000 1.152 951 W HN 0.190 nan 8.180 nan 0.000 0.659 952 M N 0.936 120.539 119.600 0.004 0.000 2.245 952 M HA -0.003 4.477 4.480 0.000 0.000 0.344 952 M C 1.499 177.928 176.300 0.216 0.000 1.170 952 M CA 0.103 55.454 55.300 0.084 0.000 1.135 952 M CB 1.040 33.661 32.600 0.035 0.000 1.574 952 M HN -0.180 nan 8.290 nan 0.000 0.452 953 I N 1.249 121.933 120.570 0.190 0.000 2.151 953 I HA -0.228 3.943 4.170 0.000 0.000 0.243 953 I C 0.897 177.086 176.117 0.122 0.000 1.080 953 I CA 1.506 62.913 61.300 0.178 0.000 1.339 953 I CB -0.836 37.226 38.000 0.104 0.000 1.039 953 I HN 0.712 nan 8.210 nan 0.000 0.409 954 D N 1.229 121.676 120.400 0.079 0.000 2.357 954 D HA 0.197 4.837 4.640 0.000 0.000 0.265 954 D C 1.316 177.654 176.300 0.062 0.000 1.334 954 D CA 0.441 54.470 54.000 0.049 0.000 0.984 954 D CB 0.775 41.591 40.800 0.027 0.000 1.077 954 D HN 0.223 nan 8.370 nan 0.000 0.514 955 A N 4.071 126.933 122.820 0.071 0.000 1.997 955 A HA -0.237 4.083 4.320 0.000 0.000 0.221 955 A C 1.789 179.400 177.584 0.045 0.000 1.172 955 A CA 1.467 53.554 52.037 0.082 0.000 0.645 955 A CB -0.196 18.848 19.000 0.074 0.000 0.813 955 A HN 0.572 nan 8.150 nan 0.000 0.454 956 D N -0.597 119.818 120.400 0.026 0.000 2.348 956 D HA -0.000 4.640 4.640 0.000 0.000 0.216 956 D C 1.475 177.773 176.300 -0.003 0.000 0.970 956 D CA 0.940 54.947 54.000 0.011 0.000 0.889 956 D CB -0.054 40.751 40.800 0.009 0.000 0.912 956 D HN 0.344 nan 8.370 nan 0.000 0.524 957 S N -0.169 115.531 115.700 0.001 0.000 2.605 957 S HA 0.117 4.587 4.470 0.000 0.000 0.217 957 S C 0.849 175.428 174.600 -0.035 0.000 0.958 957 S CA -0.263 57.928 58.200 -0.015 0.000 0.919 957 S CB 0.639 63.835 63.200 -0.008 0.000 0.780 957 S HN 0.074 nan 8.310 nan 0.000 0.507 958 R N 1.916 122.397 120.500 -0.032 0.000 2.528 958 R HA 0.365 4.705 4.340 0.000 0.000 0.271 958 R C -2.695 173.539 176.300 -0.111 0.000 1.056 958 R CA -1.801 54.258 56.100 -0.068 0.000 1.117 958 R CB 0.068 30.350 30.300 -0.031 0.000 1.085 958 R HN 0.018 nan 8.270 nan 0.000 0.530 959 P HA 0.034 nan 4.420 nan 0.000 0.269 959 P C -1.012 176.142 177.300 -0.245 0.000 1.215 959 P CA 0.049 63.041 63.100 -0.178 0.000 0.780 959 P CB 0.580 32.166 31.700 -0.189 0.000 0.898 960 K N 1.574 121.856 120.400 -0.197 0.000 2.118 960 K HA 0.233 4.553 4.320 0.000 0.000 0.264 960 K C 1.047 177.501 176.600 -0.243 0.000 1.000 960 K CA -0.409 55.748 56.287 -0.217 0.000 0.929 960 K CB -0.005 32.443 32.500 -0.088 0.000 1.021 960 K HN 0.315 nan 8.250 nan 0.000 0.463 961 F N 1.545 121.436 119.950 -0.098 0.000 2.202 961 F HA -0.206 4.321 4.527 0.000 0.000 0.301 961 F C 2.290 178.028 175.800 -0.104 0.000 1.082 961 F CA 1.519 59.428 58.000 -0.152 0.000 1.313 961 F CB -0.414 38.516 39.000 -0.118 0.000 1.024 961 F HN 0.582 nan 8.300 nan 0.000 0.495 962 R N 0.584 121.138 120.500 0.090 0.000 2.096 962 R HA -0.144 4.196 4.340 0.000 0.000 0.235 962 R C 1.718 178.028 176.300 0.016 0.000 1.127 962 R CA 1.835 57.964 56.100 0.049 0.000 0.968 962 R CB -1.005 29.314 30.300 0.031 0.000 0.861 962 R HN 0.287 nan 8.270 nan 0.000 0.440 963 E N 1.279 121.468 120.200 -0.018 0.000 2.072 963 E HA -0.106 4.244 4.350 0.000 0.000 0.191 963 E C 2.133 178.723 176.600 -0.018 0.000 0.985 963 E CA 1.201 57.579 56.400 -0.036 0.000 0.801 963 E CB -0.147 29.512 29.700 -0.068 0.000 0.750 963 E HN 0.313 nan 8.360 nan 0.000 0.452 964 L N 0.702 121.916 121.223 -0.015 0.000 2.127 964 L HA -0.201 4.139 4.340 0.000 0.000 0.211 964 L C 2.351 179.340 176.870 0.198 0.000 1.089 964 L CA 0.912 55.803 54.840 0.085 0.000 0.757 964 L CB -0.314 41.691 42.059 -0.089 0.000 0.899 964 L HN 0.165 nan 8.230 nan 0.000 0.434 965 I N -0.440 120.192 120.570 0.104 0.000 2.202 965 I HA -0.296 3.874 4.170 0.000 0.000 0.242 965 I C 2.369 178.537 176.117 0.085 0.000 1.091 965 I CA 1.415 62.776 61.300 0.102 0.000 1.368 965 I CB -0.178 37.859 38.000 0.061 0.000 1.058 965 I HN 0.125 nan 8.210 nan 0.000 0.410 966 I N 0.396 120.990 120.570 0.039 0.000 2.142 966 I HA -0.265 3.905 4.170 0.000 0.000 0.240 966 I C 2.597 178.697 176.117 -0.028 0.000 1.078 966 I CA 1.265 62.567 61.300 0.003 0.000 1.343 966 I CB -0.460 37.531 38.000 -0.015 0.000 1.046 966 I HN 0.205 nan 8.210 nan 0.000 0.405 967 E N 0.600 120.764 120.200 -0.061 0.000 2.085 967 E HA -0.221 4.129 4.350 0.000 0.000 0.194 967 E C 2.126 178.570 176.600 -0.259 0.000 0.994 967 E CA 1.656 57.941 56.400 -0.193 0.000 0.801 967 E CB -0.515 29.020 29.700 -0.275 0.000 0.743 967 E HN 0.441 nan 8.360 nan 0.000 0.453 968 F N 0.740 120.639 119.950 -0.085 0.000 2.259 968 F HA -0.070 4.457 4.527 0.000 0.000 0.298 968 F C 2.749 178.498 175.800 -0.086 0.000 1.088 968 F CA 0.918 58.871 58.000 -0.079 0.000 1.358 968 F CB -0.313 38.686 39.000 -0.000 0.000 1.040 968 F HN -0.057 nan 8.300 nan 0.000 0.505 969 S N 0.076 115.831 115.700 0.091 0.000 2.348 969 S HA -0.209 4.261 4.470 0.000 0.000 0.221 969 S C 2.182 176.771 174.600 -0.019 0.000 1.033 969 S CA 1.496 59.715 58.200 0.031 0.000 1.010 969 S CB -0.187 63.026 63.200 0.021 0.000 0.891 969 S HN 0.275 nan 8.310 nan 0.000 0.442 970 K N 0.361 120.724 120.400 -0.062 0.000 2.001 970 K HA -0.134 4.187 4.320 0.000 0.000 0.214 970 K C 2.304 178.847 176.600 -0.096 0.000 1.050 970 K CA 2.039 58.278 56.287 -0.079 0.000 0.934 970 K CB -0.361 32.069 32.500 -0.118 0.000 0.718 970 K HN 0.420 nan 8.250 nan 0.000 0.443 971 M N 0.107 119.551 119.600 -0.259 0.000 2.195 971 M HA -0.188 4.292 4.480 0.000 0.000 0.260 971 M C 2.134 178.434 176.300 0.001 0.000 1.066 971 M CA 1.571 56.654 55.300 -0.362 0.000 1.089 971 M CB -0.279 31.919 32.600 -0.671 0.000 1.377 971 M HN 0.223 nan 8.290 nan 0.000 0.411 972 A N -0.094 122.727 122.820 0.002 0.000 2.206 972 A HA -0.034 4.286 4.320 0.000 0.000 0.211 972 A C 1.963 179.556 177.584 0.015 0.000 1.158 972 A CA 0.694 52.743 52.037 0.020 0.000 0.761 972 A CB -0.451 18.548 19.000 -0.001 0.000 0.801 972 A HN 0.455 nan 8.150 nan 0.000 0.473 973 R N -0.636 119.882 120.500 0.030 0.000 2.153 973 R HA 0.002 4.342 4.340 0.000 0.000 0.218 973 R C -0.089 176.237 176.300 0.043 0.000 1.072 973 R CA 1.107 57.222 56.100 0.025 0.000 0.990 973 R CB 0.105 30.419 30.300 0.024 0.000 0.889 973 R HN 0.335 nan 8.270 nan 0.000 0.452 974 D N 0.077 120.538 120.400 0.102 0.000 2.513 974 D HA 0.130 4.771 4.640 0.000 0.000 0.295 974 D C -1.896 174.471 176.300 0.111 0.000 1.202 974 D CA -2.327 51.721 54.000 0.079 0.000 0.849 974 D CB 1.120 41.955 40.800 0.058 0.000 1.116 974 D HN -0.108 nan 8.370 nan 0.000 0.502 975 P HA -0.135 nan 4.420 nan 0.000 0.222 975 P C 1.160 178.488 177.300 0.047 0.000 1.147 975 P CA 0.733 63.890 63.100 0.094 0.000 0.790 975 P CB 0.618 32.332 31.700 0.023 0.000 0.780 976 Q N -0.643 119.146 119.800 -0.018 0.000 2.435 976 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 976 Q C 2.318 178.238 176.000 -0.133 0.000 0.956 976 Q CA 0.552 56.323 55.803 -0.053 0.000 0.917 976 Q CB -0.391 28.316 28.738 -0.052 0.000 0.997 976 Q HN 0.113 nan 8.270 nan 0.000 0.497 977 R N -1.182 119.156 120.500 -0.270 0.000 2.275 977 R HA -0.052 4.288 4.340 0.000 0.000 0.199 977 R C 0.448 176.294 176.300 -0.757 0.000 0.989 977 R CA 0.918 56.688 56.100 -0.551 0.000 1.016 977 R CB 0.314 30.162 30.300 -0.754 0.000 0.918 977 R HN 0.348 nan 8.270 nan 0.000 0.473 978 Y N -1.350 118.936 120.300 -0.024 0.000 2.585 978 Y HA 0.294 4.845 4.550 0.000 0.000 0.272 978 Y C 0.139 176.032 175.900 -0.011 0.000 1.119 978 Y CA -0.493 57.591 58.100 -0.025 0.000 1.255 978 Y CB 0.987 39.422 38.460 -0.041 0.000 1.284 978 Y HN -0.160 nan 8.280 nan 0.000 0.499 979 L N 1.103 122.393 121.223 0.112 0.000 2.356 979 L HA 0.523 4.864 4.340 0.000 0.000 0.277 979 L C -1.123 175.767 176.870 0.032 0.000 0.996 979 L CA -0.955 53.926 54.840 0.069 0.000 0.822 979 L CB 2.444 44.545 42.059 0.070 0.000 1.256 979 L HN -0.285 nan 8.230 nan 0.000 0.413 980 V N 5.276 125.207 119.914 0.027 0.000 2.304 980 V HA 0.387 4.507 4.120 0.000 0.000 0.269 980 V C 0.056 176.172 176.094 0.036 0.000 1.036 980 V CA -0.069 62.240 62.300 0.015 0.000 0.840 980 V CB 0.834 32.658 31.823 0.002 0.000 1.036 980 V HN 0.487 nan 8.190 nan 0.000 0.466 981 I N 4.291 124.883 120.570 0.038 0.000 2.382 981 I HA 0.346 4.516 4.170 0.000 0.000 0.286 981 I C 0.126 176.254 176.117 0.019 0.000 1.002 981 I CA -0.621 60.712 61.300 0.055 0.000 1.135 981 I CB 1.971 40.030 38.000 0.098 0.000 1.288 981 I HN 0.538 nan 8.210 nan 0.000 0.448 982 Q N 4.732 124.535 119.800 0.005 0.000 2.239 982 Q HA 0.267 4.607 4.340 0.000 0.000 0.286 982 Q C 1.020 177.007 176.000 -0.022 0.000 1.102 982 Q CA 0.836 56.630 55.803 -0.014 0.000 0.936 982 Q CB 0.378 29.101 28.738 -0.024 0.000 1.127 982 Q HN 0.982 nan 8.270 nan 0.000 0.380 983 G N 2.700 111.487 108.800 -0.021 0.000 2.171 983 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 983 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 983 G C 0.335 175.216 174.900 -0.032 0.000 1.039 983 G CA 0.094 45.178 45.100 -0.027 0.000 0.759 983 G HN 0.717 nan 8.290 nan 0.000 0.501 984 D N 1.145 121.532 120.400 -0.022 0.000 2.096 984 D HA -0.112 4.528 4.640 0.000 0.000 0.200 984 D C 2.491 178.768 176.300 -0.038 0.000 0.980 984 D CA 1.426 55.415 54.000 -0.018 0.000 0.860 984 D CB -0.081 40.716 40.800 -0.006 0.000 1.005 984 D HN 0.479 nan 8.370 nan 0.000 0.449 985 E N 1.112 121.291 120.200 -0.035 0.000 2.149 985 E HA -0.293 4.057 4.350 0.000 0.000 0.215 985 E C 1.477 178.026 176.600 -0.085 0.000 1.055 985 E CA 1.171 57.546 56.400 -0.041 0.000 0.870 985 E CB -1.045 28.640 29.700 -0.025 0.000 0.764 985 E HN 0.217 nan 8.360 nan 0.000 0.463 986 R N 0.595 121.035 120.500 -0.099 0.000 4.860 986 R HA 0.223 4.563 4.340 0.000 0.000 0.191 986 R C -0.155 175.913 176.300 -0.386 0.000 1.936 986 R CA 0.049 56.042 56.100 -0.177 0.000 1.609 986 R CB -0.499 29.766 30.300 -0.057 0.000 1.392 986 R HN 0.185 nan 8.270 nan 0.000 0.844 987 M N 1.396 120.722 119.600 -0.457 0.000 2.035 987 M HA 0.219 4.700 4.480 0.000 0.000 0.286 987 M C -1.381 174.710 176.300 -0.348 0.000 0.907 987 M CA -0.727 54.349 55.300 -0.375 0.000 0.935 987 M CB 1.699 34.222 32.600 -0.129 0.000 1.557 987 M HN 0.303 nan 8.290 nan 0.000 0.426 988 H N 3.149 122.244 119.070 0.042 0.000 2.505 988 H HA 0.668 5.224 4.556 0.000 0.000 0.338 988 H C -1.097 174.233 175.328 0.004 0.000 1.057 988 H CA -0.640 55.440 56.048 0.052 0.000 1.202 988 H CB 1.052 30.845 29.762 0.051 0.000 1.466 988 H HN 0.524 nan 8.280 nan 0.000 0.499 989 L N 3.827 125.092 121.223 0.069 0.000 2.331 989 L HA 0.490 4.831 4.340 0.000 0.000 0.275 989 L C -1.575 175.324 176.870 0.048 0.000 1.022 989 L CA -2.044 52.779 54.840 -0.028 0.000 0.812 989 L CB 1.015 42.921 42.059 -0.254 0.000 1.257 989 L HN 0.533 nan 8.230 nan 0.000 0.435 1003 D N -1.982 118.410 120.400 -0.012 0.000 3.220 1003 D HA 0.152 4.792 4.640 0.000 0.000 0.445 1003 D C -0.506 175.792 176.300 -0.003 0.000 0.966 1003 D CA -0.149 53.846 54.000 -0.008 0.000 0.984 1003 D CB 0.053 40.846 40.800 -0.011 0.000 1.740 1003 D HN 0.186 nan 8.370 nan 0.000 0.291 1004 E N 0.621 120.819 120.200 -0.002 0.000 2.331 1004 E HA 0.202 4.552 4.350 0.000 0.000 0.275 1004 E C 0.447 177.047 176.600 0.000 0.000 0.895 1004 E CA -0.466 55.934 56.400 -0.000 0.000 0.753 1004 E CB 1.937 31.637 29.700 -0.000 0.000 1.216 1004 E HN 0.048 nan 8.360 nan 0.000 0.434 1005 E N 0.583 120.783 120.200 0.000 0.000 2.118 1005 E HA -0.140 4.210 4.350 0.000 0.000 0.195 1005 E C -0.075 176.525 176.600 -0.001 0.000 0.992 1005 E CA 1.023 57.423 56.400 0.001 0.000 0.804 1005 E CB 0.244 29.945 29.700 0.001 0.000 0.741 1005 E HN 0.289 nan 8.360 nan 0.000 0.458 1006 D N -0.543 119.856 120.400 -0.003 0.000 2.441 1006 D HA 0.230 4.870 4.640 0.000 0.000 0.221 1006 D C 0.226 176.522 176.300 -0.006 0.000 1.156 1006 D CA 0.121 54.118 54.000 -0.005 0.000 0.896 1006 D CB 0.902 41.697 40.800 -0.008 0.000 1.028 1006 D HN 0.025 nan 8.370 nan 0.000 0.509 1007 M N 1.502 121.099 119.600 -0.004 0.000 2.268 1007 M HA 0.106 4.587 4.480 0.000 0.000 0.355 1007 M C 1.209 177.508 176.300 -0.003 0.000 0.938 1007 M CA -0.180 55.119 55.300 -0.003 0.000 1.025 1007 M CB 0.060 32.660 32.600 0.002 0.000 1.773 1007 M HN -0.025 nan 8.290 nan 0.000 0.613 1008 D N 1.835 122.233 120.400 -0.004 0.000 2.149 1008 D HA -0.142 4.498 4.640 0.000 0.000 0.194 1008 D C 0.766 177.062 176.300 -0.006 0.000 1.001 1008 D CA 1.945 55.942 54.000 -0.004 0.000 0.849 1008 D CB 0.172 40.968 40.800 -0.007 0.000 0.939 1008 D HN 0.651 nan 8.370 nan 0.000 0.449 1009 D N -0.296 120.095 120.400 -0.014 0.000 2.424 1009 D HA 0.076 4.716 4.640 0.000 0.000 0.220 1009 D C -0.341 175.942 176.300 -0.028 0.000 1.150 1009 D CA -0.090 53.897 54.000 -0.023 0.000 0.831 1009 D CB 0.987 41.766 40.800 -0.035 0.000 0.981 1009 D HN -0.031 nan 8.370 nan 0.000 0.500 1010 V N 1.556 121.460 119.914 -0.017 0.000 2.508 1010 V HA 0.133 4.254 4.120 0.000 0.000 0.281 1010 V C 0.432 176.524 176.094 -0.002 0.000 1.041 1010 V CA -0.133 62.158 62.300 -0.015 0.000 1.016 1010 V CB 1.574 33.394 31.823 -0.005 0.000 0.984 1010 V HN -0.154 nan 8.190 nan 0.000 0.478 1011 V N 3.946 123.857 119.914 -0.006 0.000 2.531 1011 V HA 0.306 4.426 4.120 0.000 0.000 0.301 1011 V C -0.188 175.928 176.094 0.036 0.000 1.034 1011 V CA -0.912 61.403 62.300 0.024 0.000 0.865 1011 V CB 1.955 33.805 31.823 0.046 0.000 0.995 1011 V HN 0.924 nan 8.190 nan 0.000 0.424 1012 D N 3.114 123.544 120.400 0.051 0.000 2.400 1012 D HA 0.311 4.951 4.640 0.000 0.000 0.238 1012 D C 1.237 177.595 176.300 0.097 0.000 1.157 1012 D CA 0.743 54.778 54.000 0.057 0.000 0.889 1012 D CB 1.688 42.516 40.800 0.047 0.000 1.199 1012 D HN 0.684 nan 8.370 nan 0.000 0.436 1013 A N 2.884 125.765 122.820 0.102 0.000 1.972 1013 A HA -0.190 4.131 4.320 0.000 0.000 0.219 1013 A C 1.751 179.425 177.584 0.150 0.000 1.169 1013 A CA 1.448 53.585 52.037 0.168 0.000 0.635 1013 A CB -0.398 18.687 19.000 0.142 0.000 0.810 1013 A HN 0.695 nan 8.150 nan 0.000 0.446 1014 D N -0.208 120.238 120.400 0.076 0.000 2.182 1014 D HA -0.105 4.536 4.640 0.000 0.000 0.201 1014 D C 1.413 177.749 176.300 0.059 0.000 0.986 1014 D CA 1.391 55.418 54.000 0.045 0.000 0.847 1014 D CB -0.182 40.624 40.800 0.012 0.000 0.942 1014 D HN 0.541 nan 8.370 nan 0.000 0.467 1015 E N -1.121 119.129 120.200 0.083 0.000 2.479 1015 E HA 0.021 4.371 4.350 0.000 0.000 0.193 1015 E C -0.206 176.464 176.600 0.117 0.000 1.049 1015 E CA -0.168 56.279 56.400 0.077 0.000 0.870 1015 E CB -0.007 29.735 29.700 0.069 0.000 0.944 1015 E HN 0.307 nan 8.360 nan 0.000 0.492 1016 Y N 1.114 121.432 120.300 0.029 0.000 2.594 1016 Y HA 0.355 4.906 4.550 0.000 0.000 0.342 1016 Y C -0.818 175.111 175.900 0.049 0.000 1.010 1016 Y CA -0.675 57.447 58.100 0.037 0.000 1.270 1016 Y CB 0.048 38.542 38.460 0.057 0.000 1.125 1016 Y HN -0.148 nan 8.280 nan 0.000 0.513 1017 L N 7.019 128.012 121.223 -0.384 0.000 2.334 1017 L HA 0.626 4.966 4.340 0.000 0.000 0.272 1017 L C -0.605 176.006 176.870 -0.431 0.000 1.020 1017 L CA -1.181 53.481 54.840 -0.298 0.000 0.812 1017 L CB 1.894 43.865 42.059 -0.146 0.000 1.264 1017 L HN 0.550 nan 8.230 nan 0.000 0.439 1018 I N -1.667 118.761 120.570 -0.236 0.000 2.582 1018 I HA 0.492 4.662 4.170 0.000 0.000 0.292 1018 I C -1.477 174.591 176.117 -0.083 0.000 1.066 1018 I CA -1.367 59.835 61.300 -0.164 0.000 1.053 1018 I CB 1.415 39.370 38.000 -0.075 0.000 1.241 1018 I HN 0.468 nan 8.210 nan 0.000 0.421 1019 P HA 0.025 nan 4.420 nan 0.000 0.216 1019 P C 0.366 177.652 177.300 -0.024 0.000 1.150 1019 P CA 1.650 64.725 63.100 -0.041 0.000 0.837 1019 P CB 0.080 31.760 31.700 -0.033 0.000 0.786 1020 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 1020 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1020 Q CA 0.000 nan 55.803 nan 0.000 1.022 1020 Q CB 0.000 nan 28.738 nan 0.000 1.108 1020 Q HN 0.000 nan 8.270 nan 0.000 0.481