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 2jit_1_B DATA FIRST_RESID 697 DATA SEQUENCE EAPNQALLRI LKETEFKKIK VLGSGAFGTV YKGLWIPEGE KVKIPVAIKE DATA SEQUENCE LREATSPKAN KEILDEAYVM ASVDNPHVCR LLGICLTSTV QLIMQLMPFG DATA SEQUENCE CLLDYVREHK DNIGSQYLLN WCVQIAKGMN YLEDRRLVHR DLAARNVLVK DATA SEQUENCE TPQHVKITDF GLAKLLGAEE KEYHAEGGKV PIKWMALESI LHRIYTHQSD DATA SEQUENCE VWSYGVTVWE LMTFGSKPYD GIPASEISSI LEKGERLPQP PICTIDVYMI DATA SEQUENCE MVKCWMIDAD SRPKFRELII EFSKMARDPQ RYLVIQGDEX XXLPXXTDSN DATA SEQUENCE FYRALMDEXX XXXVVDADEY LI 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 0.000 176.611 176.600 0.019 0.000 1.382 697 E CA 0.000 56.411 56.400 0.018 0.000 0.976 697 E CB 0.000 29.713 29.700 0.022 0.000 0.812 698 A N 1.750 124.581 122.820 0.018 0.000 2.440 698 A HA 0.660 4.979 4.320 -0.002 0.000 0.251 698 A C -1.672 175.926 177.584 0.023 0.000 1.089 698 A CA -0.449 51.599 52.037 0.018 0.000 0.779 698 A CB -0.436 18.573 19.000 0.016 0.000 1.022 698 A HN 0.605 nan 8.150 nan 0.000 0.492 699 P HA -0.015 nan 4.420 nan 0.000 0.262 699 P C -0.601 176.714 177.300 0.025 0.000 1.199 699 P CA -0.245 62.871 63.100 0.027 0.000 0.763 699 P CB 0.322 32.035 31.700 0.022 0.000 0.790 700 N N 3.404 122.125 118.700 0.035 0.000 2.498 700 N HA -0.048 4.691 4.740 -0.002 0.000 0.277 700 N C 0.656 176.171 175.510 0.008 0.000 1.208 700 N CA 0.335 53.396 53.050 0.019 0.000 1.029 700 N CB -0.041 38.465 38.487 0.033 0.000 1.403 700 N HN 0.335 nan 8.380 nan 0.000 0.500 701 Q N 1.126 120.926 119.800 0.001 0.000 2.387 701 Q HA 0.114 4.453 4.340 -0.002 0.000 0.211 701 Q C 0.199 176.190 176.000 -0.015 0.000 0.952 701 Q CA -0.211 55.593 55.803 0.000 0.000 0.957 701 Q CB 0.105 28.845 28.738 0.003 0.000 1.002 701 Q HN 0.630 nan 8.270 nan 0.000 0.502 702 A N 1.018 123.815 122.820 -0.039 0.000 2.587 702 A HA 0.011 4.330 4.320 -0.002 0.000 0.233 702 A C -0.245 177.310 177.584 -0.047 0.000 1.049 702 A CA 0.284 52.282 52.037 -0.067 0.000 0.754 702 A CB 0.133 19.047 19.000 -0.142 0.000 0.977 702 A HN 0.461 nan 8.150 nan 0.000 0.509 703 L N 2.542 123.738 121.223 -0.044 0.000 2.272 703 L HA 0.447 4.786 4.340 -0.002 0.000 0.289 703 L C -0.599 176.251 176.870 -0.034 0.000 1.032 703 L CA -0.731 54.093 54.840 -0.026 0.000 0.810 703 L CB 1.295 43.345 42.059 -0.014 0.000 1.205 703 L HN 0.722 nan 8.230 nan 0.000 0.422 704 L N 5.836 127.048 121.223 -0.018 0.000 2.321 704 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 704 L C 0.059 176.923 176.870 -0.010 0.000 1.050 704 L CA -0.111 54.718 54.840 -0.019 0.000 0.893 704 L CB 0.666 42.727 42.059 0.003 0.000 1.272 704 L HN 0.538 nan 8.230 nan 0.000 0.435 705 R N 4.132 124.615 120.500 -0.028 0.000 2.543 705 R HA 0.463 4.802 4.340 -0.002 0.000 0.277 705 R C -0.743 175.547 176.300 -0.017 0.000 1.074 705 R CA -0.264 55.826 56.100 -0.016 0.000 1.076 705 R CB 0.533 30.810 30.300 -0.039 0.000 0.993 705 R HN 0.584 nan 8.270 nan 0.000 0.459 706 I N 6.365 126.946 120.570 0.018 0.000 2.378 706 I HA 0.296 4.465 4.170 -0.002 0.000 0.291 706 I C -0.426 175.730 176.117 0.064 0.000 0.992 706 I CA -0.561 60.758 61.300 0.032 0.000 1.154 706 I CB 1.097 39.123 38.000 0.042 0.000 1.315 706 I HN 0.557 nan 8.210 nan 0.000 0.448 707 L N 6.037 127.312 121.223 0.086 0.000 2.346 707 L HA 0.505 4.844 4.340 -0.002 0.000 0.276 707 L C 0.250 177.238 176.870 0.197 0.000 1.006 707 L CA -0.982 53.959 54.840 0.168 0.000 0.817 707 L CB 1.992 44.152 42.059 0.168 0.000 1.272 707 L HN 0.570 nan 8.230 nan 0.000 0.421 708 K N 0.936 121.406 120.400 0.118 0.000 2.185 708 K HA 0.196 4.515 4.320 -0.002 0.000 0.271 708 K C 0.458 176.892 176.600 -0.276 0.000 1.013 708 K CA -0.636 55.645 56.287 -0.010 0.000 0.943 708 K CB 1.739 34.222 32.500 -0.028 0.000 0.998 708 K HN 0.572 nan 8.250 nan 0.000 0.468 709 E N 1.136 121.136 120.200 -0.333 0.000 2.097 709 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 709 E C 1.071 177.146 176.600 -0.874 0.000 1.000 709 E CA 2.025 57.990 56.400 -0.725 0.000 0.804 709 E CB -0.054 29.497 29.700 -0.247 0.000 0.740 709 E HN 0.812 nan 8.360 nan 0.000 0.454 710 T N -2.119 112.178 114.554 -0.429 0.000 3.496 710 T HA 0.055 4.404 4.350 -0.002 0.000 0.253 710 T C 0.975 175.518 174.700 -0.262 0.000 1.134 710 T CA 0.281 62.205 62.100 -0.294 0.000 0.993 710 T CB 0.106 68.879 68.868 -0.157 0.000 1.018 710 T HN 0.155 nan 8.240 nan 0.000 0.571 711 E N 0.098 120.068 120.200 -0.384 0.000 2.489 711 E HA 0.269 4.618 4.350 -0.002 0.000 0.204 711 E C -0.508 176.157 176.600 0.109 0.000 1.006 711 E CA -0.184 56.172 56.400 -0.073 0.000 0.936 711 E CB 0.519 30.342 29.700 0.205 0.000 1.002 711 E HN 0.777 nan 8.360 nan 0.000 0.488 712 F N 0.157 120.195 119.950 0.147 0.000 2.613 712 F HA 0.497 5.023 4.527 -0.001 0.000 0.310 712 F C -1.026 174.805 175.800 0.051 0.000 1.085 712 F CA -1.630 56.452 58.000 0.137 0.000 0.945 712 F CB 0.782 39.884 39.000 0.170 0.000 1.298 712 F HN -0.344 nan 8.300 nan 0.000 0.455 713 K N 0.992 121.561 120.400 0.282 0.000 2.270 713 K HA 0.559 4.878 4.320 -0.002 0.000 0.255 713 K C -1.435 175.264 176.600 0.166 0.000 0.936 713 K CA -0.989 55.401 56.287 0.171 0.000 0.809 713 K CB 2.269 34.813 32.500 0.072 0.000 1.131 713 K HN 0.691 nan 8.250 nan 0.000 0.427 714 K N 3.848 124.314 120.400 0.110 0.000 2.262 714 K HA 0.159 4.478 4.320 -0.002 0.000 0.288 714 K C 0.401 177.050 176.600 0.083 0.000 1.090 714 K CA -0.140 56.188 56.287 0.069 0.000 0.918 714 K CB 0.384 32.820 32.500 -0.107 0.000 1.139 714 K HN 0.594 nan 8.250 nan 0.000 0.462 715 I N 2.441 123.068 120.570 0.094 0.000 2.193 715 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 715 I C 1.013 177.182 176.117 0.087 0.000 1.084 715 I CA 1.281 62.622 61.300 0.068 0.000 1.365 715 I CB 0.025 38.050 38.000 0.041 0.000 1.064 715 I HN 0.605 nan 8.210 nan 0.000 0.410 716 K N -0.868 119.607 120.400 0.124 0.000 2.617 716 K HA 0.406 4.725 4.320 -0.002 0.000 0.293 716 K C -1.444 175.232 176.600 0.127 0.000 1.034 716 K CA -0.819 55.538 56.287 0.117 0.000 0.884 716 K CB 1.847 34.382 32.500 0.059 0.000 1.541 716 K HN -0.266 nan 8.250 nan 0.000 0.409 717 V N 2.882 122.828 119.914 0.052 0.000 2.461 717 V HA 0.159 4.278 4.120 -0.002 0.000 0.275 717 V C 1.170 177.240 176.094 -0.039 0.000 1.047 717 V CA -0.431 61.831 62.300 -0.065 0.000 0.955 717 V CB 0.937 32.676 31.823 -0.139 0.000 0.988 717 V HN 0.688 nan 8.190 nan 0.000 0.471 718 L N 3.416 124.611 121.223 -0.047 0.000 2.253 718 L HA 0.439 4.779 4.340 -0.002 0.000 0.205 718 L C 1.027 177.884 176.870 -0.021 0.000 1.078 718 L CA 0.953 55.791 54.840 -0.003 0.000 0.805 718 L CB 0.314 42.397 42.059 0.040 0.000 0.963 718 L HN 0.818 nan 8.230 nan 0.000 0.459 719 G N -1.260 107.504 108.800 -0.060 0.000 2.702 719 G HA2 0.424 4.383 3.960 -0.002 0.000 0.296 719 G HA3 0.424 4.383 3.960 -0.002 0.000 0.296 719 G C -1.833 173.003 174.900 -0.106 0.000 1.463 719 G CA -0.180 44.896 45.100 -0.040 0.000 0.890 719 G HN -0.153 nan 8.290 nan 0.000 0.534 720 S N -0.728 114.890 115.700 -0.136 0.000 2.569 720 S HA 0.957 5.426 4.470 -0.002 0.000 0.280 720 S C 0.137 174.508 174.600 -0.382 0.000 1.111 720 S CA 0.448 58.464 58.200 -0.307 0.000 0.887 720 S CB 1.779 64.817 63.200 -0.271 0.000 1.095 720 S HN 2.066 nan 8.310 nan 0.000 0.476 721 G N 0.800 109.118 108.800 -0.804 0.000 2.650 721 G HA2 0.622 4.581 3.960 -0.002 0.000 0.310 721 G HA3 0.622 4.581 3.960 -0.002 0.000 0.310 721 G C 0.635 175.151 174.900 -0.639 0.000 1.270 721 G CA 0.095 44.806 45.100 -0.647 0.000 0.810 721 G HN 1.115 nan 8.290 nan 0.000 0.493 722 A N -0.598 122.043 122.820 -0.297 0.000 1.858 722 A HA 0.154 4.473 4.320 -0.002 0.000 0.216 722 A C 2.229 179.710 177.584 -0.172 0.000 1.190 722 A CA 2.669 54.618 52.037 -0.148 0.000 0.617 722 A CB -1.160 17.844 19.000 0.008 0.000 0.827 722 A HN 1.292 nan 8.150 nan 0.000 0.443 723 F N -0.680 119.242 119.950 -0.048 0.000 2.027 723 F HA 0.208 4.734 4.527 -0.002 0.000 0.297 723 F C 1.332 177.094 175.800 -0.063 0.000 1.129 723 F CA 0.994 58.961 58.000 -0.056 0.000 1.195 723 F CB -1.273 37.681 39.000 -0.077 0.000 0.960 723 F HN 0.511 nan 8.300 nan 0.000 0.485 724 G N -1.642 106.729 108.800 -0.715 0.000 2.512 724 G HA2 0.405 4.365 3.960 -0.002 0.000 0.186 724 G HA3 0.405 4.365 3.960 -0.002 0.000 0.186 724 G C -1.276 173.235 174.900 -0.648 0.000 1.189 724 G CA -0.051 44.806 45.100 -0.405 0.000 0.994 724 G HN 0.467 nan 8.290 nan 0.000 0.506 725 T N -0.812 113.563 114.554 -0.298 0.000 2.971 725 T HA 0.539 4.888 4.350 -0.002 0.000 0.304 725 T C -1.313 173.201 174.700 -0.310 0.000 1.038 725 T CA -0.348 61.528 62.100 -0.373 0.000 1.007 725 T CB 1.565 70.134 68.868 -0.498 0.000 1.055 725 T HN 0.856 nan 8.240 nan 0.000 0.451 726 V N 6.762 126.520 119.914 -0.259 0.000 2.334 726 V HA 0.400 4.519 4.120 -0.002 0.000 0.267 726 V C -0.540 175.427 176.094 -0.211 0.000 1.040 726 V CA -0.648 61.549 62.300 -0.171 0.000 0.866 726 V CB -0.510 31.262 31.823 -0.085 0.000 1.019 726 V HN 0.835 nan 8.190 nan 0.000 0.468 727 Y N 3.243 123.545 120.300 0.005 0.000 2.295 727 Y HA 0.498 5.048 4.550 -0.001 0.000 0.331 727 Y C 0.600 176.527 175.900 0.044 0.000 1.311 727 Y CA -0.368 57.745 58.100 0.021 0.000 1.430 727 Y CB 0.786 39.255 38.460 0.015 0.000 1.339 727 Y HN 0.376 nan 8.280 nan 0.000 0.552 728 K N 0.899 121.433 120.400 0.225 0.000 2.397 728 K HA 0.703 5.022 4.320 -0.002 0.000 0.253 728 K C -0.863 175.819 176.600 0.137 0.000 0.932 728 K CA -0.308 56.073 56.287 0.157 0.000 0.795 728 K CB 1.616 34.192 32.500 0.125 0.000 1.159 728 K HN 0.939 nan 8.250 nan 0.000 0.424 729 G N 2.637 111.506 108.800 0.115 0.000 2.706 729 G HA2 0.524 4.483 3.960 -0.002 0.000 0.307 729 G HA3 0.524 4.483 3.960 -0.002 0.000 0.307 729 G C -1.671 173.297 174.900 0.114 0.000 1.307 729 G CA -0.790 44.376 45.100 0.109 0.000 0.790 729 G HN 0.447 nan 8.290 nan 0.000 0.503 730 L N -0.662 120.645 121.223 0.140 0.000 2.381 730 L HA 0.557 4.896 4.340 -0.002 0.000 0.268 730 L C -1.378 175.650 176.870 0.262 0.000 0.997 730 L CA -0.761 54.171 54.840 0.154 0.000 0.818 730 L CB 2.729 44.839 42.059 0.086 0.000 1.310 730 L HN 0.600 nan 8.230 nan 0.000 0.416 731 W N 4.587 125.911 121.300 0.041 0.000 2.335 731 W HA 0.615 5.274 4.660 -0.001 0.000 0.307 731 W C -1.266 175.244 176.519 -0.014 0.000 1.117 731 W CA -0.923 56.456 57.345 0.057 0.000 1.228 731 W CB 0.893 30.357 29.460 0.006 0.000 1.240 731 W HN 0.218 nan 8.180 nan 0.000 0.468 732 I N 9.880 130.306 120.570 -0.240 0.000 2.359 732 I HA 0.274 4.443 4.170 -0.002 0.000 0.284 732 I C -2.034 173.724 176.117 -0.598 0.000 1.018 732 I CA -2.271 58.785 61.300 -0.406 0.000 1.173 732 I CB 1.484 39.383 38.000 -0.168 0.000 1.326 732 I HN 0.223 nan 8.210 nan 0.000 0.462 733 P HA 0.194 nan 4.420 nan 0.000 0.281 733 P C -0.503 176.651 177.300 -0.244 0.000 1.286 733 P CA -0.584 62.169 63.100 -0.578 0.000 0.772 733 P CB 0.486 31.744 31.700 -0.737 0.000 0.862 734 E N 2.646 122.771 120.200 -0.126 0.000 2.829 734 E HA 0.119 4.468 4.350 -0.002 0.000 0.264 734 E C 1.683 178.254 176.600 -0.050 0.000 0.922 734 E CA 2.280 58.637 56.400 -0.072 0.000 0.960 734 E CB -0.434 29.244 29.700 -0.036 0.000 0.918 734 E HN 0.710 nan 8.360 nan 0.000 0.497 735 G N 3.954 112.727 108.800 -0.045 0.000 4.039 735 G HA2 -0.436 3.523 3.960 -0.002 0.000 0.220 735 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.220 735 G C 1.172 176.058 174.900 -0.022 0.000 1.391 735 G CA 0.334 45.417 45.100 -0.027 0.000 0.920 735 G HN 0.560 nan 8.290 nan 0.000 0.599 736 E N 0.875 121.070 120.200 -0.008 0.000 2.315 736 E HA -0.234 4.115 4.350 -0.002 0.000 0.215 736 E C 1.893 178.505 176.600 0.019 0.000 1.069 736 E CA 3.554 59.978 56.400 0.040 0.000 0.859 736 E CB -0.831 28.963 29.700 0.157 0.000 0.743 736 E HN 2.170 nan 8.360 nan 0.000 0.469 737 K N -1.202 119.184 120.400 -0.023 0.000 3.161 737 K HA -0.149 4.171 4.320 -0.002 0.000 0.270 737 K C -0.198 176.391 176.600 -0.019 0.000 1.115 737 K CA 0.957 57.230 56.287 -0.025 0.000 0.789 737 K CB -2.417 30.076 32.500 -0.012 0.000 1.256 737 K HN 0.196 nan 8.250 nan 0.000 0.492 738 V N 0.071 119.958 119.914 -0.046 0.000 3.012 738 V HA 0.830 4.949 4.120 -0.002 0.000 0.307 738 V C -0.965 175.053 176.094 -0.126 0.000 1.166 738 V CA -0.281 61.993 62.300 -0.045 0.000 0.974 738 V CB 1.941 33.788 31.823 0.039 0.000 1.040 738 V HN 0.922 nan 8.190 nan 0.000 0.428 739 K N 6.071 126.420 120.400 -0.084 0.000 2.270 739 K HA 0.764 5.083 4.320 -0.002 0.000 0.255 739 K C -1.657 174.917 176.600 -0.044 0.000 0.936 739 K CA -0.733 55.504 56.287 -0.085 0.000 0.809 739 K CB 2.266 34.739 32.500 -0.045 0.000 1.131 739 K HN 0.605 nan 8.250 nan 0.000 0.427 740 I N 3.398 123.956 120.570 -0.019 0.000 2.466 740 I HA 0.325 4.494 4.170 -0.002 0.000 0.289 740 I C -2.397 173.790 176.117 0.117 0.000 1.026 740 I CA -2.704 58.629 61.300 0.055 0.000 1.078 740 I CB 2.393 40.450 38.000 0.095 0.000 1.249 740 I HN 0.527 nan 8.210 nan 0.000 0.429 741 P HA 0.206 nan 4.420 nan 0.000 0.282 741 P C -0.728 176.638 177.300 0.109 0.000 1.262 741 P CA -0.080 63.098 63.100 0.129 0.000 0.773 741 P CB 1.483 33.297 31.700 0.190 0.000 0.879 742 V N 0.316 120.290 119.914 0.100 0.000 3.158 742 V HA 0.980 5.100 4.120 -0.002 0.000 0.311 742 V C -0.961 175.167 176.094 0.056 0.000 1.181 742 V CA -1.563 60.761 62.300 0.040 0.000 1.054 742 V CB 1.671 33.488 31.823 -0.009 0.000 1.085 742 V HN 0.618 nan 8.190 nan 0.000 0.446 743 A N 1.706 124.547 122.820 0.034 0.000 2.355 743 A HA 0.939 5.258 4.320 -0.002 0.000 0.317 743 A C -0.991 176.704 177.584 0.185 0.000 1.094 743 A CA -0.625 51.495 52.037 0.138 0.000 0.764 743 A CB 1.071 20.197 19.000 0.211 0.000 1.230 743 A HN 0.886 nan 8.150 nan 0.000 0.448 744 I N 1.222 121.899 120.570 0.179 0.000 2.493 744 I HA 0.489 4.659 4.170 -0.002 0.000 0.298 744 I C 0.073 176.275 176.117 0.141 0.000 0.998 744 I CA -0.302 61.069 61.300 0.118 0.000 1.137 744 I CB 2.134 40.098 38.000 -0.061 0.000 1.310 744 I HN 0.669 nan 8.210 nan 0.000 0.445 745 K N 6.206 126.632 120.400 0.044 0.000 2.463 745 K HA 0.564 4.883 4.320 -0.002 0.000 0.255 745 K C -1.199 175.393 176.600 -0.012 0.000 0.942 745 K CA -0.452 55.745 56.287 -0.151 0.000 0.814 745 K CB 1.417 33.475 32.500 -0.737 0.000 1.122 745 K HN 0.765 nan 8.250 nan 0.000 0.425 746 E N 4.547 124.791 120.200 0.073 0.000 2.317 746 E HA 0.329 4.678 4.350 -0.002 0.000 0.270 746 E C -0.876 175.768 176.600 0.073 0.000 0.885 746 E CA -1.079 55.374 56.400 0.089 0.000 0.760 746 E CB 1.215 30.997 29.700 0.136 0.000 1.227 746 E HN 0.325 nan 8.360 nan 0.000 0.434 747 L N 0.968 122.226 121.223 0.058 0.000 2.472 747 L HA 0.310 4.649 4.340 -0.002 0.000 0.260 747 L C 1.157 178.040 176.870 0.021 0.000 1.209 747 L CA -0.442 54.423 54.840 0.043 0.000 0.817 747 L CB -0.043 42.042 42.059 0.042 0.000 1.106 747 L HN 0.702 nan 8.230 nan 0.000 0.479 748 R N -0.659 119.833 120.500 -0.013 0.000 2.831 748 R HA 0.361 4.700 4.340 -0.002 0.000 0.337 748 R C -0.059 176.234 176.300 -0.011 0.000 1.200 748 R CA -0.116 55.969 56.100 -0.024 0.000 1.088 748 R CB 0.147 30.400 30.300 -0.078 0.000 1.397 748 R HN 0.709 nan 8.270 nan 0.000 0.581 749 E N 0.023 120.226 120.200 0.005 0.000 3.777 749 E HA 0.132 4.481 4.350 -0.002 0.000 0.247 749 E C 0.514 177.121 176.600 0.013 0.000 1.256 749 E CA 0.693 57.096 56.400 0.006 0.000 1.786 749 E CB 0.450 30.154 29.700 0.006 0.000 1.722 749 E HN 0.174 nan 8.360 nan 0.000 0.810 750 A N 0.693 123.524 122.820 0.018 0.000 3.172 750 A HA -0.193 4.126 4.320 -0.002 0.000 0.263 750 A C 0.857 178.451 177.584 0.016 0.000 1.215 750 A CA 2.089 54.137 52.037 0.020 0.000 1.065 750 A CB -2.443 16.570 19.000 0.021 0.000 1.148 750 A HN 0.422 nan 8.150 nan 0.000 0.904 751 T N -3.427 111.135 114.554 0.013 0.000 3.794 751 T HA 0.586 4.935 4.350 -0.002 0.000 0.300 751 T C -0.298 174.408 174.700 0.009 0.000 0.961 751 T CA 0.784 62.890 62.100 0.010 0.000 1.025 751 T CB -0.003 68.870 68.868 0.008 0.000 1.175 751 T HN 1.628 nan 8.240 nan 0.000 0.474 752 S N 1.697 117.404 115.700 0.011 0.000 2.653 752 S HA 0.505 4.974 4.470 -0.002 0.000 0.272 752 S C -2.054 172.552 174.600 0.011 0.000 1.221 752 S CA -1.396 56.810 58.200 0.010 0.000 1.149 752 S CB 1.357 64.564 63.200 0.011 0.000 1.029 752 S HN -0.026 nan 8.310 nan 0.000 0.481 753 P HA -0.199 nan 4.420 nan 0.000 0.218 753 P C 1.536 178.841 177.300 0.008 0.000 1.150 753 P CA 1.014 64.118 63.100 0.008 0.000 0.841 753 P CB 0.218 31.921 31.700 0.005 0.000 0.784 754 K N -0.566 119.840 120.400 0.009 0.000 2.025 754 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 754 K C 1.920 178.530 176.600 0.016 0.000 1.049 754 K CA 1.690 57.984 56.287 0.011 0.000 0.933 754 K CB -0.706 31.801 32.500 0.011 0.000 0.714 754 K HN 0.023 nan 8.250 nan 0.000 0.438 755 A N 1.904 124.736 122.820 0.019 0.000 1.840 755 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 755 A C 1.859 179.457 177.584 0.024 0.000 1.198 755 A CA 1.476 53.529 52.037 0.026 0.000 0.608 755 A CB -0.637 18.380 19.000 0.028 0.000 0.839 755 A HN 0.367 nan 8.150 nan 0.000 0.443 756 N N 0.202 118.914 118.700 0.021 0.000 2.192 756 N HA -0.228 4.511 4.740 -0.002 0.000 0.188 756 N C 1.693 177.214 175.510 0.017 0.000 1.013 756 N CA 1.842 54.904 53.050 0.020 0.000 0.863 756 N CB -0.321 38.177 38.487 0.018 0.000 0.990 756 N HN 0.745 nan 8.380 nan 0.000 0.430 757 K N 1.540 121.948 120.400 0.013 0.000 2.026 757 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 757 K C 1.733 178.338 176.600 0.010 0.000 1.048 757 K CA 1.363 57.654 56.287 0.007 0.000 0.929 757 K CB -0.004 32.498 32.500 0.003 0.000 0.713 757 K HN 0.175 nan 8.250 nan 0.000 0.439 758 E N 0.372 120.581 120.200 0.014 0.000 2.028 758 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 758 E C 2.064 178.674 176.600 0.016 0.000 0.988 758 E CA 1.001 57.409 56.400 0.014 0.000 0.799 758 E CB -0.117 29.592 29.700 0.016 0.000 0.755 758 E HN 0.244 nan 8.360 nan 0.000 0.447 759 I N 1.350 121.932 120.570 0.020 0.000 2.248 759 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 759 I C 2.166 178.305 176.117 0.036 0.000 1.107 759 I CA 1.438 62.752 61.300 0.024 0.000 1.373 759 I CB -0.626 37.391 38.000 0.028 0.000 1.055 759 I HN 0.214 nan 8.210 nan 0.000 0.418 760 L N -0.441 120.804 121.223 0.035 0.000 2.072 760 L HA -0.193 4.146 4.340 -0.002 0.000 0.205 760 L C 2.165 179.074 176.870 0.066 0.000 1.079 760 L CA 1.219 56.087 54.840 0.047 0.000 0.752 760 L CB -0.723 41.355 42.059 0.032 0.000 0.906 760 L HN 0.194 nan 8.230 nan 0.000 0.436 761 D N 0.085 120.510 120.400 0.042 0.000 2.158 761 D HA -0.259 4.380 4.640 -0.002 0.000 0.197 761 D C 1.984 178.347 176.300 0.105 0.000 0.995 761 D CA 1.354 55.385 54.000 0.051 0.000 0.846 761 D CB 0.061 40.868 40.800 0.012 0.000 0.941 761 D HN 0.383 nan 8.370 nan 0.000 0.456 762 E N 0.171 120.411 120.200 0.067 0.000 2.106 762 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 762 E C 1.996 178.644 176.600 0.079 0.000 0.984 762 E CA 0.846 57.282 56.400 0.059 0.000 0.806 762 E CB 0.066 29.785 29.700 0.032 0.000 0.750 762 E HN 0.167 nan 8.360 nan 0.000 0.458 763 A N 0.344 123.216 122.820 0.086 0.000 1.933 763 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 763 A C 2.003 179.629 177.584 0.070 0.000 1.175 763 A CA 1.411 53.488 52.037 0.067 0.000 0.628 763 A CB -0.878 18.159 19.000 0.061 0.000 0.814 763 A HN 0.568 nan 8.150 nan 0.000 0.444 764 Y N 0.558 120.856 120.300 -0.004 0.000 2.097 764 Y HA -0.218 4.331 4.550 -0.002 0.000 0.282 764 Y C 2.354 178.250 175.900 -0.007 0.000 1.152 764 Y CA 2.155 60.252 58.100 -0.005 0.000 1.136 764 Y CB -0.531 37.927 38.460 -0.003 0.000 0.975 764 Y HN 0.057 nan 8.280 nan 0.000 0.498 765 V N 1.001 120.996 119.914 0.136 0.000 2.252 765 V HA -0.432 3.687 4.120 -0.002 0.000 0.249 765 V C 2.491 178.543 176.094 -0.070 0.000 1.056 765 V CA 2.562 64.877 62.300 0.025 0.000 1.022 765 V CB -0.700 31.172 31.823 0.082 0.000 0.641 765 V HN 0.539 nan 8.190 nan 0.000 0.445 766 M N -0.600 118.973 119.600 -0.044 0.000 2.108 766 M HA -0.200 4.280 4.480 -0.002 0.000 0.261 766 M C 2.318 178.556 176.300 -0.103 0.000 1.066 766 M CA 2.216 57.473 55.300 -0.073 0.000 1.107 766 M CB -0.627 31.930 32.600 -0.071 0.000 1.356 766 M HN 0.448 nan 8.290 nan 0.000 0.406 767 A N -0.613 122.133 122.820 -0.122 0.000 1.969 767 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 767 A C 2.185 179.669 177.584 -0.167 0.000 1.169 767 A CA 1.677 53.630 52.037 -0.139 0.000 0.635 767 A CB -0.570 18.350 19.000 -0.133 0.000 0.810 767 A HN 0.442 nan 8.150 nan 0.000 0.445 768 S N -0.563 114.990 115.700 -0.245 0.000 2.555 768 S HA 0.073 4.542 4.470 -0.002 0.000 0.230 768 S C 0.513 175.076 174.600 -0.061 0.000 0.978 768 S CA 0.118 58.183 58.200 -0.224 0.000 0.934 768 S CB -0.196 62.778 63.200 -0.377 0.000 0.766 768 S HN 0.222 nan 8.310 nan 0.000 0.533 769 V N 3.221 123.123 119.914 -0.020 0.000 2.405 769 V HA 0.200 4.319 4.120 -0.002 0.000 0.264 769 V C -0.286 175.836 176.094 0.048 0.000 1.048 769 V CA -0.317 62.055 62.300 0.119 0.000 0.966 769 V CB 0.848 32.727 31.823 0.095 0.000 1.015 769 V HN 0.136 nan 8.190 nan 0.000 0.477 770 D N 5.377 125.827 120.400 0.083 0.000 2.462 770 D HA 0.305 4.944 4.640 -0.002 0.000 0.249 770 D C -0.557 175.470 176.300 -0.455 0.000 1.117 770 D CA -0.080 53.846 54.000 -0.123 0.000 0.900 770 D CB 0.406 41.183 40.800 -0.039 0.000 1.039 770 D HN 0.522 nan 8.370 nan 0.000 0.516 771 N N 3.418 121.817 118.700 -0.501 0.000 2.308 771 N HA 0.234 4.973 4.740 -0.002 0.000 0.283 771 N C -2.264 173.032 175.510 -0.356 0.000 1.105 771 N CA -1.598 51.081 53.050 -0.618 0.000 0.840 771 N CB 2.529 40.411 38.487 -1.007 0.000 1.633 771 N HN -0.029 nan 8.380 nan 0.000 0.476 772 P HA -0.048 nan 4.420 nan 0.000 0.221 772 P C 0.003 177.073 177.300 -0.384 0.000 1.145 772 P CA 1.304 64.189 63.100 -0.358 0.000 0.795 772 P CB 0.079 31.439 31.700 -0.568 0.000 0.775 773 H N -2.063 116.993 119.070 -0.023 0.000 2.475 773 H HA 0.402 4.957 4.556 -0.001 0.000 0.276 773 H C -0.286 174.992 175.328 -0.084 0.000 1.126 773 H CA -0.132 55.899 56.048 -0.028 0.000 1.023 773 H CB 0.563 30.324 29.762 -0.002 0.000 1.669 773 H HN -0.066 nan 8.280 nan 0.000 0.573 774 V N 1.002 120.881 119.914 -0.057 0.000 2.777 774 V HA 0.102 4.221 4.120 -0.002 0.000 0.306 774 V C 0.387 176.417 176.094 -0.107 0.000 1.112 774 V CA -0.925 61.340 62.300 -0.059 0.000 0.917 774 V CB 2.305 34.103 31.823 -0.042 0.000 1.018 774 V HN 0.343 nan 8.190 nan 0.000 0.426 775 C N 5.072 124.302 119.300 -0.116 0.000 2.634 775 C HA 0.284 4.743 4.460 -0.002 0.000 0.417 775 C C 1.087 175.979 174.990 -0.164 0.000 1.334 775 C CA -0.397 58.527 59.018 -0.156 0.000 1.829 775 C CB -0.714 26.909 27.740 -0.195 0.000 2.665 775 C HN 0.932 nan 8.230 nan 0.000 0.614 776 R N 2.293 122.697 120.500 -0.161 0.000 2.573 776 R HA 0.662 5.001 4.340 -0.002 0.000 0.272 776 R C -0.872 175.312 176.300 -0.194 0.000 1.009 776 R CA -0.920 55.087 56.100 -0.156 0.000 1.059 776 R CB 0.528 30.754 30.300 -0.122 0.000 1.112 776 R HN 0.510 nan 8.270 nan 0.000 0.517 777 L N 2.709 123.822 121.223 -0.185 0.000 2.407 777 L HA 0.118 4.457 4.340 -0.002 0.000 0.282 777 L C 0.392 177.136 176.870 -0.211 0.000 1.110 777 L CA 0.174 54.891 54.840 -0.206 0.000 0.863 777 L CB 0.381 42.345 42.059 -0.159 0.000 1.207 777 L HN 0.668 nan 8.230 nan 0.000 0.454 778 L N 5.958 127.016 121.223 -0.275 0.000 2.713 778 L HA 0.282 4.621 4.340 -0.002 0.000 0.245 778 L C 1.028 177.651 176.870 -0.411 0.000 1.169 778 L CA 0.401 55.019 54.840 -0.370 0.000 0.962 778 L CB -1.514 40.238 42.059 -0.513 0.000 1.161 778 L HN 0.970 nan 8.230 nan 0.000 0.427 779 G N 1.025 109.667 108.800 -0.262 0.000 2.525 779 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.685 779 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.685 779 G C -1.019 173.788 174.900 -0.155 0.000 1.290 779 G CA -0.337 44.643 45.100 -0.200 0.000 0.915 779 G HN 0.210 nan 8.290 nan 0.000 0.548 780 I N -3.262 117.259 120.570 -0.082 0.000 2.865 780 I HA 0.783 4.953 4.170 -0.002 0.000 0.302 780 I C -0.224 175.906 176.117 0.022 0.000 1.140 780 I CA -1.323 59.957 61.300 -0.033 0.000 1.021 780 I CB 2.116 40.115 38.000 -0.001 0.000 1.233 780 I HN 0.999 nan 8.210 nan 0.000 0.427 781 C N 5.251 124.587 119.300 0.061 0.000 2.322 781 C HA 0.614 5.073 4.460 -0.002 0.000 0.324 781 C C 0.231 175.278 174.990 0.094 0.000 1.284 781 C CA -0.431 58.669 59.018 0.136 0.000 1.606 781 C CB 0.762 28.682 27.740 0.301 0.000 2.251 781 C HN 0.811 nan 8.230 nan 0.000 0.502 782 L N 6.605 127.874 121.223 0.076 0.000 3.035 782 L HA 0.276 4.615 4.340 -0.002 0.000 0.232 782 L C 1.358 178.258 176.870 0.050 0.000 1.341 782 L CA 0.362 55.235 54.840 0.055 0.000 1.177 782 L CB -0.319 41.766 42.059 0.043 0.000 1.555 782 L HN 0.967 nan 8.230 nan 0.000 0.473 783 T N -4.169 110.421 114.554 0.061 0.000 2.732 783 T HA 0.112 4.461 4.350 -0.002 0.000 0.287 783 T C 1.621 176.344 174.700 0.038 0.000 0.993 783 T CA 0.003 62.132 62.100 0.049 0.000 0.966 783 T CB 0.573 69.477 68.868 0.061 0.000 1.047 783 T HN 0.393 nan 8.240 nan 0.000 0.527 784 S N -0.193 115.525 115.700 0.030 0.000 2.392 784 S HA -0.099 4.370 4.470 -0.002 0.000 0.232 784 S C 0.872 175.489 174.600 0.029 0.000 1.041 784 S CA 1.095 59.310 58.200 0.025 0.000 1.026 784 S CB -1.081 62.130 63.200 0.020 0.000 0.845 784 S HN 0.856 nan 8.310 nan 0.000 0.465 785 T N 3.376 117.952 114.554 0.037 0.000 2.893 785 T HA 0.569 4.918 4.350 -0.002 0.000 0.324 785 T C -0.256 174.474 174.700 0.049 0.000 1.082 785 T CA -0.710 61.415 62.100 0.041 0.000 0.983 785 T CB 1.312 70.208 68.868 0.046 0.000 1.005 785 T HN 0.175 nan 8.240 nan 0.000 0.475 786 V N 4.426 124.367 119.914 0.044 0.000 2.814 786 V HA 0.093 4.212 4.120 -0.002 0.000 0.307 786 V C 0.467 176.590 176.094 0.048 0.000 1.089 786 V CA -0.030 62.298 62.300 0.047 0.000 1.212 786 V CB -0.328 31.519 31.823 0.040 0.000 0.912 786 V HN 0.911 nan 8.190 nan 0.000 0.497 787 Q N 4.205 124.033 119.800 0.047 0.000 2.285 787 Q HA 0.721 5.060 4.340 -0.002 0.000 0.269 787 Q C -1.551 174.448 176.000 -0.001 0.000 1.030 787 Q CA -0.914 54.904 55.803 0.026 0.000 0.788 787 Q CB 2.143 30.893 28.738 0.020 0.000 1.266 787 Q HN 0.613 nan 8.270 nan 0.000 0.438 788 L N 2.600 123.843 121.223 0.032 0.000 2.325 788 L HA 0.552 4.891 4.340 -0.002 0.000 0.279 788 L C -0.587 176.316 176.870 0.055 0.000 1.054 788 L CA -1.053 53.826 54.840 0.065 0.000 0.804 788 L CB 0.745 42.927 42.059 0.205 0.000 1.200 788 L HN 0.580 nan 8.230 nan 0.000 0.436 789 I N 3.385 123.894 120.570 -0.102 0.000 2.382 789 I HA 0.374 4.543 4.170 -0.002 0.000 0.285 789 I C -0.070 175.898 176.117 -0.248 0.000 1.007 789 I CA -0.013 61.162 61.300 -0.209 0.000 1.142 789 I CB 1.527 39.285 38.000 -0.403 0.000 1.289 789 I HN 0.595 nan 8.210 nan 0.000 0.453 790 M N 6.328 125.755 119.600 -0.289 0.000 2.300 790 M HA 0.438 4.918 4.480 -0.002 0.000 0.348 790 M C -0.132 176.008 176.300 -0.267 0.000 1.151 790 M CA -0.634 54.414 55.300 -0.419 0.000 1.046 790 M CB 1.318 33.407 32.600 -0.852 0.000 1.647 790 M HN 0.749 nan 8.290 nan 0.000 0.451 791 Q N 3.103 122.767 119.800 -0.227 0.000 2.474 791 Q HA 0.475 4.814 4.340 -0.002 0.000 0.256 791 Q C -1.641 174.288 176.000 -0.117 0.000 1.048 791 Q CA -0.110 55.610 55.803 -0.138 0.000 0.922 791 Q CB 0.796 29.465 28.738 -0.116 0.000 1.288 791 Q HN 0.747 nan 8.270 nan 0.000 0.484 792 L N 0.966 122.154 121.223 -0.058 0.000 2.393 792 L HA 0.498 4.837 4.340 -0.002 0.000 0.260 792 L C -0.469 176.364 176.870 -0.063 0.000 1.002 792 L CA -1.361 53.446 54.840 -0.054 0.000 0.818 792 L CB 2.337 44.414 42.059 0.031 0.000 1.369 792 L HN 0.716 nan 8.230 nan 0.000 0.412 793 M N 2.325 121.848 119.600 -0.129 0.000 2.291 793 M HA 0.280 4.759 4.480 -0.002 0.000 0.324 793 M C -1.530 174.682 176.300 -0.146 0.000 1.148 793 M CA -2.217 52.991 55.300 -0.153 0.000 1.104 793 M CB 0.645 33.137 32.600 -0.180 0.000 1.483 793 M HN 0.284 nan 8.290 nan 0.000 0.467 794 P HA -0.061 nan 4.420 nan 0.000 0.221 794 P C 0.044 177.235 177.300 -0.181 0.000 1.150 794 P CA 1.251 64.232 63.100 -0.199 0.000 0.800 794 P CB 0.075 31.482 31.700 -0.488 0.000 0.787 795 F N 0.350 120.279 119.950 -0.035 0.000 2.370 795 F HA 0.510 5.036 4.527 -0.002 0.000 0.319 795 F C 2.000 177.568 175.800 -0.386 0.000 1.129 795 F CA -0.615 57.343 58.000 -0.069 0.000 1.109 795 F CB -0.725 38.188 39.000 -0.145 0.000 1.262 795 F HN -0.135 nan 8.300 nan 0.000 0.534 796 G N -0.518 108.153 108.800 -0.216 0.000 2.481 796 G HA2 0.257 4.216 3.960 -0.002 0.000 0.251 796 G HA3 0.257 4.216 3.960 -0.002 0.000 0.251 796 G C -0.248 174.375 174.900 -0.461 0.000 1.492 796 G CA -0.160 44.473 45.100 -0.779 0.000 1.060 796 G HN 1.021 nan 8.290 nan 0.000 0.553 797 C N -1.761 117.343 119.300 -0.327 0.000 2.470 797 C HA 0.529 4.988 4.460 -0.002 0.000 0.350 797 C C 2.016 176.880 174.990 -0.210 0.000 1.341 797 C CA -0.798 58.075 59.018 -0.242 0.000 2.440 797 C CB 0.034 27.677 27.740 -0.161 0.000 2.295 797 C HN 0.601 nan 8.230 nan 0.000 0.645 798 L N 0.047 121.107 121.223 -0.273 0.000 2.156 798 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 798 L C 2.461 179.240 176.870 -0.150 0.000 1.095 798 L CA 1.014 55.645 54.840 -0.349 0.000 0.770 798 L CB -0.471 41.269 42.059 -0.531 0.000 0.914 798 L HN 0.895 nan 8.230 nan 0.000 0.439 799 L N -0.008 121.161 121.223 -0.091 0.000 1.989 799 L HA -0.284 4.055 4.340 -0.002 0.000 0.211 799 L C 1.983 178.867 176.870 0.024 0.000 1.071 799 L CA 2.080 56.917 54.840 -0.005 0.000 0.749 799 L CB -0.690 41.386 42.059 0.028 0.000 0.890 799 L HN 0.230 nan 8.230 nan 0.000 0.431 800 D N -1.945 118.469 120.400 0.022 0.000 2.224 800 D HA -0.196 4.443 4.640 -0.002 0.000 0.205 800 D C 1.913 178.214 176.300 0.002 0.000 0.965 800 D CA 1.176 55.199 54.000 0.038 0.000 0.852 800 D CB -0.168 40.673 40.800 0.069 0.000 0.947 800 D HN 0.478 nan 8.370 nan 0.000 0.494 801 Y N 1.503 121.705 120.300 -0.163 0.000 2.070 801 Y HA -0.208 4.341 4.550 -0.002 0.000 0.279 801 Y C 2.354 178.123 175.900 -0.217 0.000 1.134 801 Y CA 1.266 59.195 58.100 -0.284 0.000 1.113 801 Y CB -0.661 37.618 38.460 -0.302 0.000 0.981 801 Y HN -0.180 nan 8.280 nan 0.000 0.487 802 V N 1.044 120.992 119.914 0.056 0.000 2.453 802 V HA -0.330 3.789 4.120 -0.002 0.000 0.252 802 V C 2.383 178.528 176.094 0.085 0.000 1.068 802 V CA 2.366 64.751 62.300 0.142 0.000 1.070 802 V CB -0.440 31.520 31.823 0.228 0.000 0.664 802 V HN 0.468 nan 8.190 nan 0.000 0.461 803 R N -0.466 120.058 120.500 0.040 0.000 2.066 803 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 803 R C 2.288 178.586 176.300 -0.003 0.000 1.131 803 R CA 2.059 58.184 56.100 0.042 0.000 0.955 803 R CB -0.316 30.013 30.300 0.048 0.000 0.851 803 R HN 0.652 nan 8.270 nan 0.000 0.432 804 E N -0.509 119.653 120.200 -0.062 0.000 2.077 804 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 804 E C 0.638 177.309 176.600 0.119 0.000 0.989 804 E CA 1.055 57.449 56.400 -0.010 0.000 0.800 804 E CB -0.018 29.636 29.700 -0.078 0.000 0.746 804 E HN 0.609 nan 8.360 nan 0.000 0.452 805 H N -0.134 118.802 119.070 -0.225 0.000 2.577 805 H HA 0.223 4.778 4.556 -0.001 0.000 0.306 805 H C 0.905 176.120 175.328 -0.189 0.000 1.109 805 H CA -0.486 55.421 56.048 -0.234 0.000 1.063 805 H CB 0.360 29.892 29.762 -0.383 0.000 1.535 805 H HN -0.045 nan 8.280 nan 0.000 0.532 806 K N 0.667 121.004 120.400 -0.105 0.000 2.189 806 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 806 K C 1.088 177.412 176.600 -0.460 0.000 1.046 806 K CA 1.817 57.879 56.287 -0.376 0.000 0.928 806 K CB 0.187 32.477 32.500 -0.349 0.000 0.720 806 K HN 0.495 nan 8.250 nan 0.000 0.458 807 D N -0.645 119.609 120.400 -0.242 0.000 2.216 807 D HA -0.050 4.589 4.640 -0.002 0.000 0.208 807 D C 0.708 176.923 176.300 -0.141 0.000 0.960 807 D CA 0.626 54.504 54.000 -0.203 0.000 0.861 807 D CB -0.029 40.679 40.800 -0.153 0.000 0.985 807 D HN 0.093 nan 8.370 nan 0.000 0.493 808 N N 0.785 119.426 118.700 -0.097 0.000 2.378 808 N HA 0.139 4.878 4.740 -0.002 0.000 0.243 808 N C -0.414 175.096 175.510 -0.000 0.000 1.137 808 N CA 0.030 53.040 53.050 -0.067 0.000 0.862 808 N CB 0.742 39.183 38.487 -0.077 0.000 1.116 808 N HN 0.198 nan 8.380 nan 0.000 0.499 809 I N 0.361 120.946 120.570 0.024 0.000 2.330 809 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 809 I C 0.862 177.019 176.117 0.067 0.000 1.001 809 I CA -0.627 60.760 61.300 0.146 0.000 1.193 809 I CB 1.164 39.357 38.000 0.321 0.000 1.345 809 I HN -0.089 nan 8.210 nan 0.000 0.461 810 G N 3.128 111.889 108.800 -0.065 0.000 2.568 810 G HA2 0.419 4.378 3.960 -0.002 0.000 0.313 810 G HA3 0.419 4.378 3.960 -0.002 0.000 0.313 810 G C 0.761 175.629 174.900 -0.053 0.000 1.227 810 G CA -0.319 44.734 45.100 -0.078 0.000 0.979 810 G HN 0.601 nan 8.290 nan 0.000 0.486 811 S N -0.070 115.621 115.700 -0.015 0.000 2.393 811 S HA -0.335 4.135 4.470 -0.002 0.000 0.234 811 S C 2.083 176.676 174.600 -0.011 0.000 1.064 811 S CA 2.030 60.237 58.200 0.013 0.000 1.088 811 S CB -0.457 62.760 63.200 0.027 0.000 0.939 811 S HN 0.587 nan 8.310 nan 0.000 0.448 812 Q N 0.455 120.221 119.800 -0.057 0.000 2.084 812 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 812 Q C 1.839 177.824 176.000 -0.026 0.000 0.978 812 Q CA 1.688 57.469 55.803 -0.036 0.000 0.844 812 Q CB -0.490 28.209 28.738 -0.065 0.000 0.898 812 Q HN 0.809 nan 8.270 nan 0.000 0.426 813 Y N -0.477 119.617 120.300 -0.343 0.000 2.109 813 Y HA -0.228 4.321 4.550 -0.002 0.000 0.285 813 Y C 2.122 177.466 175.900 -0.927 0.000 1.131 813 Y CA 0.712 58.361 58.100 -0.751 0.000 1.121 813 Y CB -0.068 37.894 38.460 -0.830 0.000 0.987 813 Y HN 0.095 nan 8.280 nan 0.000 0.495 814 L N -0.027 120.992 121.223 -0.339 0.000 1.997 814 L HA -0.341 3.998 4.340 -0.002 0.000 0.216 814 L C 2.336 179.205 176.870 -0.002 0.000 1.074 814 L CA 1.463 56.276 54.840 -0.045 0.000 0.763 814 L CB -0.644 41.459 42.059 0.073 0.000 0.890 814 L HN 0.344 nan 8.230 nan 0.000 0.434 815 L N -1.054 120.161 121.223 -0.013 0.000 2.156 815 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 815 L C 2.094 178.958 176.870 -0.010 0.000 1.095 815 L CA 1.217 56.078 54.840 0.036 0.000 0.770 815 L CB -0.501 41.630 42.059 0.119 0.000 0.914 815 L HN 0.370 nan 8.230 nan 0.000 0.439 816 N N -0.931 117.730 118.700 -0.066 0.000 2.084 816 N HA -0.216 4.524 4.740 -0.002 0.000 0.190 816 N C 1.645 177.153 175.510 -0.004 0.000 1.030 816 N CA 1.132 54.147 53.050 -0.058 0.000 0.849 816 N CB -0.068 38.357 38.487 -0.102 0.000 1.012 816 N HN 0.242 nan 8.380 nan 0.000 0.423 817 W N 1.397 122.649 121.300 -0.080 0.000 2.302 817 W HA -0.245 4.415 4.660 -0.002 0.000 0.320 817 W C 2.418 178.821 176.519 -0.193 0.000 1.241 817 W CA 0.378 57.643 57.345 -0.134 0.000 1.264 817 W CB -1.583 27.814 29.460 -0.105 0.000 1.154 817 W HN 0.178 nan 8.180 nan 0.000 0.483 818 C N -0.435 118.848 119.300 -0.028 0.000 2.403 818 C HA -0.189 4.270 4.460 -0.002 0.000 0.277 818 C C 2.793 177.659 174.990 -0.207 0.000 1.248 818 C CA 1.076 59.893 59.018 -0.335 0.000 1.762 818 C CB -1.531 25.605 27.740 -1.006 0.000 2.014 818 C HN 0.142 nan 8.230 nan 0.000 0.486 819 V N 0.389 120.237 119.914 -0.110 0.000 2.323 819 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 819 V C 2.468 178.510 176.094 -0.087 0.000 1.041 819 V CA 1.892 64.175 62.300 -0.027 0.000 1.025 819 V CB -0.861 30.972 31.823 0.018 0.000 0.656 819 V HN 0.603 nan 8.190 nan 0.000 0.451 820 Q N -0.226 119.457 119.800 -0.196 0.000 2.030 820 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 820 Q C 2.359 178.184 176.000 -0.293 0.000 0.986 820 Q CA 1.828 57.315 55.803 -0.527 0.000 0.843 820 Q CB -0.316 27.986 28.738 -0.727 0.000 0.904 820 Q HN 0.475 nan 8.270 nan 0.000 0.420 821 I N 1.087 121.585 120.570 -0.119 0.000 2.145 821 I HA -0.323 3.846 4.170 -0.002 0.000 0.244 821 I C 2.400 178.499 176.117 -0.030 0.000 1.075 821 I CA 1.742 63.036 61.300 -0.011 0.000 1.332 821 I CB -1.537 36.540 38.000 0.128 0.000 1.033 821 I HN 0.189 nan 8.210 nan 0.000 0.410 822 A N 0.628 123.454 122.820 0.010 0.000 1.972 822 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 822 A C 2.391 179.885 177.584 -0.149 0.000 1.169 822 A CA 1.547 53.497 52.037 -0.146 0.000 0.635 822 A CB -0.444 18.534 19.000 -0.036 0.000 0.810 822 A HN 0.391 nan 8.150 nan 0.000 0.446 823 K N -0.709 119.649 120.400 -0.070 0.000 2.001 823 K HA -0.058 4.261 4.320 -0.002 0.000 0.208 823 K C 2.211 178.827 176.600 0.027 0.000 1.048 823 K CA 1.093 57.383 56.287 0.005 0.000 0.932 823 K CB -0.517 32.024 32.500 0.069 0.000 0.715 823 K HN 0.436 nan 8.250 nan 0.000 0.437 824 G N 1.510 110.321 108.800 0.019 0.000 2.514 824 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 824 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 824 G C 1.462 176.351 174.900 -0.018 0.000 1.198 824 G CA 0.962 46.090 45.100 0.046 0.000 0.780 824 G HN 0.059 nan 8.290 nan 0.000 0.565 825 M N 0.922 120.370 119.600 -0.252 0.000 2.082 825 M HA -0.113 4.367 4.480 -0.002 0.000 0.258 825 M C 2.297 178.371 176.300 -0.376 0.000 1.069 825 M CA 1.568 56.549 55.300 -0.531 0.000 1.102 825 M CB -1.424 30.269 32.600 -1.510 0.000 1.336 825 M HN 0.348 nan 8.290 nan 0.000 0.404 826 N N 0.147 118.676 118.700 -0.285 0.000 2.104 826 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 826 N C 1.674 177.192 175.510 0.014 0.000 1.024 826 N CA 1.524 54.552 53.050 -0.035 0.000 0.853 826 N CB -0.515 37.993 38.487 0.035 0.000 1.008 826 N HN 0.386 nan 8.380 nan 0.000 0.424 827 Y N 0.725 120.989 120.300 -0.061 0.000 2.165 827 Y HA -0.146 4.403 4.550 -0.002 0.000 0.286 827 Y C 1.916 177.800 175.900 -0.027 0.000 1.155 827 Y CA 1.660 59.742 58.100 -0.031 0.000 1.164 827 Y CB -0.307 38.142 38.460 -0.019 0.000 0.978 827 Y HN 0.128 nan 8.280 nan 0.000 0.513 828 L N 0.041 121.263 121.223 -0.002 0.000 2.056 828 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 828 L C 2.574 179.408 176.870 -0.060 0.000 1.078 828 L CA 1.836 56.649 54.840 -0.045 0.000 0.749 828 L CB -0.697 41.409 42.059 0.079 0.000 0.901 828 L HN 0.282 nan 8.230 nan 0.000 0.433 829 E N 0.463 120.624 120.200 -0.065 0.000 2.118 829 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 829 E C 1.597 178.044 176.600 -0.255 0.000 0.992 829 E CA 1.649 57.888 56.400 -0.269 0.000 0.804 829 E CB 0.093 29.636 29.700 -0.261 0.000 0.741 829 E HN 0.392 nan 8.360 nan 0.000 0.458 830 D N 0.141 120.434 120.400 -0.178 0.000 2.149 830 D HA -0.132 4.507 4.640 -0.002 0.000 0.198 830 D C 1.418 177.629 176.300 -0.147 0.000 0.990 830 D CA 0.943 54.850 54.000 -0.155 0.000 0.839 830 D CB -0.118 40.586 40.800 -0.160 0.000 0.948 830 D HN 0.076 nan 8.370 nan 0.000 0.460 831 R N 0.229 120.616 120.500 -0.188 0.000 2.346 831 R HA 0.239 4.578 4.340 -0.002 0.000 0.225 831 R C 0.235 176.528 176.300 -0.011 0.000 0.987 831 R CA -0.086 55.936 56.100 -0.131 0.000 1.106 831 R CB 0.024 30.199 30.300 -0.209 0.000 1.090 831 R HN 0.006 nan 8.270 nan 0.000 0.502 832 R N -0.241 120.290 120.500 0.052 0.000 3.758 832 R HA -0.207 4.132 4.340 -0.002 0.000 0.299 832 R C -0.804 175.628 176.300 0.219 0.000 1.182 832 R CA 0.693 56.909 56.100 0.194 0.000 0.809 832 R CB -2.094 28.274 30.300 0.114 0.000 1.249 832 R HN 0.251 nan 8.270 nan 0.000 0.497 833 L N 0.490 121.849 121.223 0.227 0.000 2.322 833 L HA 0.503 4.842 4.340 -0.002 0.000 0.279 833 L C 0.394 177.376 176.870 0.186 0.000 1.036 833 L CA -0.842 54.075 54.840 0.128 0.000 0.807 833 L CB 1.982 44.072 42.059 0.050 0.000 1.226 833 L HN -0.246 nan 8.230 nan 0.000 0.433 834 V N 2.032 121.953 119.914 0.011 0.000 2.448 834 V HA 0.197 4.316 4.120 -0.002 0.000 0.295 834 V C 0.624 176.727 176.094 0.015 0.000 1.025 834 V CA -0.584 61.729 62.300 0.022 0.000 0.859 834 V CB 1.305 33.056 31.823 -0.119 0.000 0.988 834 V HN 0.760 nan 8.190 nan 0.000 0.431 835 H N 4.785 123.888 119.070 0.055 0.000 2.268 835 H HA 0.043 4.598 4.556 -0.002 0.000 0.304 835 H C 1.480 176.796 175.328 -0.019 0.000 1.064 835 H CA 2.261 58.324 56.048 0.025 0.000 1.316 835 H CB 0.384 30.194 29.762 0.080 0.000 1.386 835 H HN 0.716 nan 8.280 nan 0.000 0.496 836 R N -0.933 119.749 120.500 0.302 0.000 3.426 836 R HA -0.162 4.177 4.340 -0.002 0.000 0.478 836 R C -0.488 175.972 176.300 0.265 0.000 0.673 836 R CA 1.173 57.391 56.100 0.198 0.000 1.455 836 R CB -1.497 28.669 30.300 -0.224 0.000 2.122 836 R HN 0.387 nan 8.270 nan 0.000 0.418 837 D N 0.312 120.983 120.400 0.452 0.000 3.078 837 D HA 0.158 4.797 4.640 -0.002 0.000 0.363 837 D C -1.187 175.220 176.300 0.179 0.000 1.391 837 D CA -0.376 53.796 54.000 0.286 0.000 0.754 837 D CB 0.394 41.292 40.800 0.164 0.000 1.238 837 D HN 0.016 nan 8.370 nan 0.000 0.500 838 L N 1.647 122.890 121.223 0.033 0.000 2.410 838 L HA 0.686 5.025 4.340 -0.002 0.000 0.273 838 L C -0.348 176.529 176.870 0.013 0.000 1.144 838 L CA 0.277 55.014 54.840 -0.171 0.000 0.863 838 L CB 0.457 42.481 42.059 -0.059 0.000 1.140 838 L HN 0.256 nan 8.230 nan 0.000 0.463 839 A N 3.794 126.578 122.820 -0.060 0.000 2.601 839 A HA 0.703 5.022 4.320 -0.002 0.000 0.291 839 A C 0.450 178.028 177.584 -0.009 0.000 1.075 839 A CA -0.116 51.903 52.037 -0.029 0.000 0.671 839 A CB 0.474 19.216 19.000 -0.430 0.000 1.277 839 A HN 0.931 nan 8.150 nan 0.000 0.417 840 A N 0.583 123.458 122.820 0.091 0.000 1.972 840 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 840 A C 1.897 179.455 177.584 -0.043 0.000 1.169 840 A CA 1.853 53.904 52.037 0.023 0.000 0.635 840 A CB -0.542 18.514 19.000 0.093 0.000 0.810 840 A HN 0.977 nan 8.150 nan 0.000 0.446 841 R N -0.991 119.483 120.500 -0.042 0.000 2.280 841 R HA 0.028 4.367 4.340 -0.002 0.000 0.207 841 R C -0.062 176.190 176.300 -0.081 0.000 1.043 841 R CA 1.244 57.306 56.100 -0.064 0.000 1.006 841 R CB -0.361 29.894 30.300 -0.075 0.000 0.885 841 R HN 0.305 nan 8.270 nan 0.000 0.467 842 N N 0.838 119.486 118.700 -0.087 0.000 2.273 842 N HA 0.136 4.875 4.740 -0.002 0.000 0.231 842 N C -1.127 174.329 175.510 -0.090 0.000 1.134 842 N CA 0.004 53.015 53.050 -0.066 0.000 0.856 842 N CB 1.602 40.074 38.487 -0.024 0.000 1.068 842 N HN -0.049 nan 8.380 nan 0.000 0.510 843 V N 2.431 122.266 119.914 -0.132 0.000 2.284 843 V HA 0.344 4.463 4.120 -0.002 0.000 0.274 843 V C 0.358 176.313 176.094 -0.232 0.000 1.023 843 V CA -0.703 61.491 62.300 -0.176 0.000 0.808 843 V CB 1.212 32.912 31.823 -0.205 0.000 1.035 843 V HN 0.059 nan 8.190 nan 0.000 0.445 844 L N 4.076 125.168 121.223 -0.217 0.000 2.452 844 L HA 0.442 4.781 4.340 -0.002 0.000 0.267 844 L C -0.047 176.645 176.870 -0.297 0.000 1.188 844 L CA -0.497 54.190 54.840 -0.256 0.000 0.821 844 L CB 0.913 42.838 42.059 -0.223 0.000 1.102 844 L HN 0.280 nan 8.230 nan 0.000 0.470 845 V N 2.438 122.170 119.914 -0.303 0.000 2.294 845 V HA 0.103 4.222 4.120 -0.002 0.000 0.272 845 V C 0.938 176.964 176.094 -0.114 0.000 1.027 845 V CA -0.427 61.683 62.300 -0.317 0.000 0.823 845 V CB 0.897 32.406 31.823 -0.523 0.000 1.030 845 V HN 0.759 nan 8.190 nan 0.000 0.457 846 K N 3.269 123.575 120.400 -0.157 0.000 1.984 846 K HA -0.050 4.269 4.320 -0.002 0.000 0.209 846 K C 0.830 177.514 176.600 0.139 0.000 1.046 846 K CA 1.753 57.992 56.287 -0.081 0.000 0.934 846 K CB 0.226 32.567 32.500 -0.264 0.000 0.717 846 K HN 0.796 nan 8.250 nan 0.000 0.438 847 T N -3.124 111.457 114.554 0.044 0.000 2.900 847 T HA 0.292 4.641 4.350 -0.002 0.000 0.303 847 T C -2.470 172.166 174.700 -0.106 0.000 1.142 847 T CA -1.711 60.410 62.100 0.035 0.000 1.007 847 T CB 1.922 70.849 68.868 0.098 0.000 1.156 847 T HN -0.100 nan 8.240 nan 0.000 0.490 848 P HA -0.109 nan 4.420 nan 0.000 0.227 848 P C 0.564 177.711 177.300 -0.256 0.000 1.145 848 P CA 1.026 64.011 63.100 -0.191 0.000 0.769 848 P CB 0.090 31.747 31.700 -0.071 0.000 0.769 849 Q N -1.427 118.298 119.800 -0.124 0.000 2.159 849 Q HA 0.171 4.510 4.340 -0.002 0.000 0.217 849 Q C 0.009 176.096 176.000 0.146 0.000 0.818 849 Q CA -0.113 55.629 55.803 -0.102 0.000 1.008 849 Q CB 0.382 29.075 28.738 -0.075 0.000 1.148 849 Q HN 0.446 nan 8.270 nan 0.000 0.491 850 H N 0.051 119.159 119.070 0.063 0.000 3.188 850 H HA 0.396 4.951 4.556 -0.001 0.000 0.325 850 H C -1.600 173.761 175.328 0.055 0.000 1.033 850 H CA -0.708 55.403 56.048 0.105 0.000 1.443 850 H CB 1.860 31.666 29.762 0.073 0.000 1.968 850 H HN 0.060 nan 8.280 nan 0.000 0.449 851 V N 1.746 121.699 119.914 0.066 0.000 3.074 851 V HA 0.690 4.809 4.120 -0.002 0.000 0.314 851 V C -0.789 175.260 176.094 -0.076 0.000 1.117 851 V CA -0.970 61.234 62.300 -0.159 0.000 1.014 851 V CB 2.356 34.013 31.823 -0.276 0.000 1.057 851 V HN 0.657 nan 8.190 nan 0.000 0.438 852 K N 1.543 121.848 120.400 -0.159 0.000 2.435 852 K HA 0.727 5.046 4.320 -0.002 0.000 0.251 852 K C -1.459 175.081 176.600 -0.100 0.000 0.954 852 K CA -0.700 55.528 56.287 -0.099 0.000 0.820 852 K CB 2.622 35.024 32.500 -0.163 0.000 1.292 852 K HN 0.716 nan 8.250 nan 0.000 0.436 853 I N 1.647 122.187 120.570 -0.051 0.000 2.359 853 I HA 0.166 4.335 4.170 -0.002 0.000 0.294 853 I C 0.124 176.241 176.117 0.000 0.000 0.987 853 I CA -0.608 60.672 61.300 -0.033 0.000 1.225 853 I CB 1.860 39.852 38.000 -0.013 0.000 1.366 853 I HN 0.497 nan 8.210 nan 0.000 0.466 854 T N 4.442 119.009 114.554 0.023 0.000 2.888 854 T HA 0.026 4.375 4.350 -0.002 0.000 0.301 854 T C 0.390 175.140 174.700 0.084 0.000 1.001 854 T CA -0.014 62.092 62.100 0.010 0.000 1.147 854 T CB 0.130 69.017 68.868 0.031 0.000 0.931 854 T HN 0.665 nan 8.240 nan 0.000 0.541 855 D N 2.266 122.611 120.400 -0.092 0.000 2.755 855 D HA 0.104 4.743 4.640 -0.002 0.000 0.257 855 D C -0.150 176.057 176.300 -0.155 0.000 1.291 855 D CA -0.466 53.456 54.000 -0.130 0.000 0.836 855 D CB -0.472 40.271 40.800 -0.094 0.000 1.059 855 D HN 0.426 nan 8.370 nan 0.000 0.486 856 F N 0.517 120.353 119.950 -0.190 0.000 2.389 856 F HA 0.390 4.916 4.527 -0.001 0.000 0.337 856 F C 1.867 177.488 175.800 -0.298 0.000 1.112 856 F CA -0.040 57.838 58.000 -0.204 0.000 1.192 856 F CB 1.422 40.330 39.000 -0.153 0.000 1.185 856 F HN 0.256 nan 8.300 nan 0.000 0.552 857 G N 3.326 112.105 108.800 -0.035 0.000 2.203 857 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.263 857 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.263 857 G C 0.692 175.418 174.900 -0.290 0.000 1.012 857 G CA 0.258 45.196 45.100 -0.270 0.000 0.749 857 G HN 0.576 nan 8.290 nan 0.000 0.512 858 L N 0.756 121.841 121.223 -0.230 0.000 2.447 858 L HA 0.329 4.668 4.340 -0.002 0.000 0.225 858 L C 2.461 179.169 176.870 -0.270 0.000 1.148 858 L CA 1.452 56.134 54.840 -0.263 0.000 0.808 858 L CB -0.672 41.286 42.059 -0.167 0.000 0.928 858 L HN 1.027 nan 8.230 nan 0.000 0.448 859 A N -0.080 122.582 122.820 -0.265 0.000 2.133 859 A HA 0.092 4.411 4.320 -0.002 0.000 0.325 859 A C 1.338 178.614 177.584 -0.513 0.000 1.034 859 A CA 1.581 53.438 52.037 -0.300 0.000 1.390 859 A CB -1.056 17.781 19.000 -0.272 0.000 0.704 859 A HN 0.504 nan 8.150 nan 0.000 0.336 860 K N 2.035 122.231 120.400 -0.340 0.000 2.611 860 K HA 0.359 4.678 4.320 -0.002 0.000 0.209 860 K C 0.519 177.040 176.600 -0.131 0.000 1.658 860 K CA 0.315 56.391 56.287 -0.351 0.000 1.080 860 K CB -0.345 32.003 32.500 -0.253 0.000 1.430 860 K HN 0.786 nan 8.250 nan 0.000 0.596 861 L N 3.107 124.292 121.223 -0.064 0.000 2.810 861 L HA 0.099 4.438 4.340 -0.002 0.000 0.279 861 L C -0.527 176.364 176.870 0.034 0.000 1.144 861 L CA -0.028 54.815 54.840 0.006 0.000 0.998 861 L CB -0.070 42.003 42.059 0.023 0.000 1.342 861 L HN 0.380 nan 8.230 nan 0.000 0.473 862 L N 5.329 126.580 121.223 0.047 0.000 2.305 862 L HA 0.297 4.636 4.340 -0.002 0.000 0.281 862 L C 1.645 178.554 176.870 0.065 0.000 1.085 862 L CA -0.133 54.751 54.840 0.072 0.000 0.813 862 L CB 1.107 43.202 42.059 0.060 0.000 1.157 862 L HN 0.670 nan 8.230 nan 0.000 0.436 863 G N 2.625 111.464 108.800 0.065 0.000 2.940 863 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.215 863 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.215 863 G C 0.921 175.846 174.900 0.042 0.000 1.322 863 G CA 1.508 46.637 45.100 0.047 0.000 0.781 863 G HN 0.845 nan 8.290 nan 0.000 0.728 864 A N -3.152 119.692 122.820 0.040 0.000 1.626 864 A HA 0.563 4.882 4.320 -0.002 0.000 0.201 864 A C 1.880 179.487 177.584 0.039 0.000 1.920 864 A CA 1.462 53.522 52.037 0.038 0.000 1.499 864 A CB -0.683 18.334 19.000 0.028 0.000 1.498 864 A HN 0.798 nan 8.150 nan 0.000 0.333 865 E N 0.162 120.382 120.200 0.035 0.000 2.170 865 E HA 0.304 4.654 4.350 -0.002 0.000 0.191 865 E C 0.975 177.600 176.600 0.042 0.000 0.981 865 E CA 1.261 57.681 56.400 0.033 0.000 0.830 865 E CB -1.029 28.686 29.700 0.025 0.000 0.775 865 E HN 1.153 nan 8.360 nan 0.000 0.470 866 E N 1.676 121.906 120.200 0.049 0.000 2.463 866 E HA 0.091 4.440 4.350 -0.002 0.000 0.248 866 E C 0.972 177.609 176.600 0.062 0.000 1.106 866 E CA 0.284 56.721 56.400 0.062 0.000 0.946 866 E CB 0.011 29.758 29.700 0.077 0.000 0.971 866 E HN 0.387 nan 8.360 nan 0.000 0.478 867 K N 1.349 121.783 120.400 0.057 0.000 2.305 867 K HA -0.050 4.269 4.320 -0.002 0.000 0.199 867 K C 0.533 177.152 176.600 0.032 0.000 1.047 867 K CA 1.326 57.644 56.287 0.052 0.000 0.976 867 K CB 0.311 32.839 32.500 0.048 0.000 0.765 867 K HN 0.879 nan 8.250 nan 0.000 0.474 868 E N -1.642 118.585 120.200 0.044 0.000 2.440 868 E HA 0.167 4.516 4.350 -0.002 0.000 0.263 868 E C -1.478 175.191 176.600 0.115 0.000 0.938 868 E CA -1.070 55.352 56.400 0.036 0.000 0.831 868 E CB 0.990 30.675 29.700 -0.025 0.000 1.456 868 E HN -0.024 nan 8.360 nan 0.000 0.427 869 Y N 0.223 120.494 120.300 -0.048 0.000 2.421 869 Y HA 0.401 4.950 4.550 -0.002 0.000 0.339 869 Y C -1.707 174.175 175.900 -0.031 0.000 0.996 869 Y CA -0.686 57.419 58.100 0.007 0.000 1.046 869 Y CB 1.874 40.326 38.460 -0.012 0.000 1.226 869 Y HN 0.612 nan 8.280 nan 0.000 0.445 870 H N 4.058 122.776 119.070 -0.587 0.000 2.488 870 H HA 0.723 5.278 4.556 -0.002 0.000 0.322 870 H C -0.380 174.543 175.328 -0.675 0.000 1.078 870 H CA -0.013 55.802 56.048 -0.387 0.000 1.260 870 H CB 1.469 31.100 29.762 -0.217 0.000 1.425 870 H HN 0.816 nan 8.280 nan 0.000 0.471 871 A N 2.631 125.408 122.820 -0.073 0.000 2.282 871 A HA 0.610 4.930 4.320 -0.002 0.000 0.319 871 A C 1.046 178.669 177.584 0.065 0.000 1.121 871 A CA 0.026 52.089 52.037 0.043 0.000 0.836 871 A CB 0.223 19.337 19.000 0.189 0.000 1.146 871 A HN 0.861 nan 8.150 nan 0.000 0.494 872 E N 0.564 120.800 120.200 0.060 0.000 3.400 872 E HA 0.495 4.845 4.350 -0.002 0.000 0.525 872 E C 0.966 177.611 176.600 0.074 0.000 0.243 872 E CA 0.369 56.802 56.400 0.055 0.000 3.036 872 E CB -0.846 28.881 29.700 0.045 0.000 2.308 872 E HN 1.499 nan 8.360 nan 0.000 0.376 873 G N -3.042 105.799 108.800 0.067 0.000 2.971 873 G HA2 0.657 4.616 3.960 -0.002 0.000 0.235 873 G HA3 0.657 4.616 3.960 -0.002 0.000 0.235 873 G C 0.657 175.604 174.900 0.079 0.000 1.351 873 G CA 0.245 45.384 45.100 0.066 0.000 1.039 873 G HN 1.741 nan 8.290 nan 0.000 0.563 874 G N -1.264 107.575 108.800 0.064 0.000 2.483 874 G HA2 -0.007 3.953 3.960 -0.002 0.000 0.521 874 G HA3 -0.007 3.953 3.960 -0.002 0.000 0.521 874 G C -0.400 174.543 174.900 0.070 0.000 1.278 874 G CA -0.129 45.013 45.100 0.070 0.000 0.965 874 G HN 0.630 nan 8.290 nan 0.000 0.504 875 K N -0.167 120.276 120.400 0.073 0.000 2.298 875 K HA 0.566 4.885 4.320 -0.002 0.000 0.280 875 K C 0.427 177.075 176.600 0.081 0.000 1.032 875 K CA 0.031 56.357 56.287 0.066 0.000 0.958 875 K CB 0.785 33.316 32.500 0.052 0.000 0.978 875 K HN 1.300 nan 8.250 nan 0.000 0.472 876 V N 1.447 121.411 119.914 0.083 0.000 3.007 876 V HA 0.532 4.651 4.120 -0.002 0.000 0.311 876 V C -2.730 173.433 176.094 0.114 0.000 1.120 876 V CA -2.209 60.154 62.300 0.105 0.000 0.980 876 V CB 1.457 33.359 31.823 0.131 0.000 1.033 876 V HN 0.690 nan 8.190 nan 0.000 0.429 877 P HA 0.541 nan 4.420 nan 0.000 0.234 877 P C 0.504 178.005 177.300 0.334 0.000 1.799 877 P CA -0.302 62.937 63.100 0.232 0.000 1.118 877 P CB 0.538 32.310 31.700 0.121 0.000 1.827 878 I N 1.165 121.876 120.570 0.236 0.000 2.208 878 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 878 I C 1.764 177.970 176.117 0.148 0.000 1.097 878 I CA 1.670 63.049 61.300 0.131 0.000 1.363 878 I CB -0.589 37.443 38.000 0.052 0.000 1.051 878 I HN 0.156 nan 8.210 nan 0.000 0.413 879 K N -0.874 119.676 120.400 0.250 0.000 2.611 879 K HA -0.091 4.228 4.320 -0.002 0.000 0.193 879 K C 1.061 177.643 176.600 -0.030 0.000 1.026 879 K CA 0.412 56.745 56.287 0.076 0.000 1.063 879 K CB -0.066 32.413 32.500 -0.035 0.000 0.839 879 K HN 0.458 nan 8.250 nan 0.000 0.505 880 W N -0.307 121.091 121.300 0.163 0.000 2.592 880 W HA 0.255 4.914 4.660 -0.002 0.000 0.306 880 W C 0.132 176.780 176.519 0.214 0.000 0.991 880 W CA -0.354 57.129 57.345 0.230 0.000 1.430 880 W CB 0.503 30.077 29.460 0.191 0.000 1.017 880 W HN -0.028 nan 8.180 nan 0.000 0.557 881 M N 0.735 120.459 119.600 0.206 0.000 2.314 881 M HA 0.455 4.934 4.480 -0.002 0.000 0.342 881 M C 0.570 176.475 176.300 -0.658 0.000 1.171 881 M CA -0.264 54.980 55.300 -0.095 0.000 1.098 881 M CB 1.370 33.911 32.600 -0.099 0.000 1.559 881 M HN -0.277 nan 8.290 nan 0.000 0.459 882 A N 1.663 123.913 122.820 -0.950 0.000 2.386 882 A HA 0.195 4.514 4.320 -0.002 0.000 0.248 882 A C 0.832 177.790 177.584 -1.043 0.000 1.082 882 A CA -0.506 50.529 52.037 -1.670 0.000 0.789 882 A CB 0.248 18.772 19.000 -0.793 0.000 1.025 882 A HN 0.946 nan 8.150 nan 0.000 0.490 883 L N 1.105 121.695 121.223 -1.055 0.000 2.013 883 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 883 L C 2.657 179.322 176.870 -0.341 0.000 1.073 883 L CA 2.850 57.384 54.840 -0.511 0.000 0.753 883 L CB -0.740 41.145 42.059 -0.290 0.000 0.890 883 L HN 0.904 nan 8.230 nan 0.000 0.432 884 E N -1.422 118.624 120.200 -0.256 0.000 2.160 884 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 884 E C 1.971 178.465 176.600 -0.176 0.000 0.991 884 E CA 1.618 57.977 56.400 -0.070 0.000 0.810 884 E CB -0.717 28.970 29.700 -0.022 0.000 0.742 884 E HN 0.532 nan 8.360 nan 0.000 0.466 885 S N 1.147 116.625 115.700 -0.370 0.000 2.355 885 S HA -0.011 4.458 4.470 -0.002 0.000 0.222 885 S C 2.139 176.524 174.600 -0.359 0.000 1.031 885 S CA 1.054 58.938 58.200 -0.525 0.000 0.993 885 S CB -0.265 62.454 63.200 -0.800 0.000 0.859 885 S HN 0.256 nan 8.310 nan 0.000 0.453 886 I N 1.271 121.645 120.570 -0.326 0.000 2.226 886 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 886 I C 1.977 177.942 176.117 -0.253 0.000 1.100 886 I CA 1.180 62.335 61.300 -0.241 0.000 1.374 886 I CB -0.329 37.525 38.000 -0.242 0.000 1.057 886 I HN 0.235 nan 8.210 nan 0.000 0.413 887 L N -0.636 120.366 121.223 -0.369 0.000 2.127 887 L HA -0.106 4.233 4.340 -0.002 0.000 0.203 887 L C 1.310 177.803 176.870 -0.628 0.000 1.080 887 L CA 1.261 55.743 54.840 -0.595 0.000 0.768 887 L CB -0.357 41.151 42.059 -0.919 0.000 0.924 887 L HN 0.343 nan 8.230 nan 0.000 0.444 888 H N -1.682 117.335 119.070 -0.089 0.000 2.649 888 H HA 0.301 4.857 4.556 -0.001 0.000 0.258 888 H C -0.096 175.219 175.328 -0.022 0.000 1.165 888 H CA -0.525 55.502 56.048 -0.035 0.000 1.006 888 H CB 0.455 30.205 29.762 -0.020 0.000 1.743 888 H HN -0.027 nan 8.280 nan 0.000 0.609 889 R N 0.630 121.131 120.500 0.001 0.000 3.741 889 R HA -0.173 4.166 4.340 -0.002 0.000 0.292 889 R C -0.464 175.873 176.300 0.062 0.000 1.176 889 R CA 0.822 56.968 56.100 0.076 0.000 0.794 889 R CB -1.884 28.515 30.300 0.165 0.000 1.213 889 R HN 0.543 nan 8.270 nan 0.000 0.494 890 I N 0.477 120.947 120.570 -0.166 0.000 2.355 890 I HA 0.330 4.499 4.170 -0.002 0.000 0.288 890 I C -0.742 175.232 176.117 -0.237 0.000 0.999 890 I CA -1.055 60.095 61.300 -0.250 0.000 1.163 890 I CB 0.580 38.374 38.000 -0.343 0.000 1.316 890 I HN -0.077 nan 8.210 nan 0.000 0.454 891 Y N 5.108 125.382 120.300 -0.044 0.000 2.409 891 Y HA 0.657 5.206 4.550 -0.001 0.000 0.339 891 Y C 0.636 176.530 175.900 -0.011 0.000 1.033 891 Y CA -0.599 57.510 58.100 0.016 0.000 1.094 891 Y CB 2.071 40.580 38.460 0.082 0.000 1.210 891 Y HN 0.625 nan 8.280 nan 0.000 0.456 892 T N -3.472 111.149 114.554 0.111 0.000 2.812 892 T HA 0.314 4.663 4.350 -0.002 0.000 0.294 892 T C 0.252 174.973 174.700 0.035 0.000 1.159 892 T CA -0.681 61.424 62.100 0.008 0.000 1.008 892 T CB 0.927 69.803 68.868 0.014 0.000 1.289 892 T HN 0.719 nan 8.240 nan 0.000 0.514 893 H N -0.251 118.893 119.070 0.125 0.000 2.421 893 H HA -0.022 4.533 4.556 -0.001 0.000 0.298 893 H C 2.143 177.521 175.328 0.084 0.000 1.087 893 H CA 1.511 57.648 56.048 0.147 0.000 1.330 893 H CB 0.202 30.037 29.762 0.121 0.000 1.388 893 H HN 0.332 nan 8.280 nan 0.000 0.526 894 Q N 0.140 120.030 119.800 0.150 0.000 2.230 894 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 894 Q C 2.535 178.611 176.000 0.126 0.000 0.963 894 Q CA 1.273 57.121 55.803 0.075 0.000 0.866 894 Q CB -0.087 28.688 28.738 0.062 0.000 0.931 894 Q HN 0.558 nan 8.270 nan 0.000 0.452 895 S N 0.400 116.182 115.700 0.136 0.000 2.383 895 S HA -0.123 4.346 4.470 -0.002 0.000 0.227 895 S C 1.388 176.156 174.600 0.279 0.000 1.026 895 S CA 1.104 59.394 58.200 0.150 0.000 0.981 895 S CB -0.088 63.141 63.200 0.049 0.000 0.818 895 S HN 0.133 nan 8.310 nan 0.000 0.472 896 D N 1.541 122.130 120.400 0.315 0.000 2.144 896 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 896 D C 2.078 178.677 176.300 0.498 0.000 0.984 896 D CA 0.890 55.158 54.000 0.447 0.000 0.834 896 D CB -0.559 40.575 40.800 0.556 0.000 0.955 896 D HN 0.323 nan 8.370 nan 0.000 0.465 897 V N 0.820 120.857 119.914 0.204 0.000 2.287 897 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 897 V C 2.171 178.462 176.094 0.328 0.000 1.053 897 V CA 1.421 63.720 62.300 -0.001 0.000 1.027 897 V CB -0.451 31.180 31.823 -0.320 0.000 0.646 897 V HN 0.397 nan 8.190 nan 0.000 0.447 898 W N 1.297 122.709 121.300 0.186 0.000 2.333 898 W HA -0.225 4.433 4.660 -0.003 0.000 0.316 898 W C 2.621 179.407 176.519 0.445 0.000 1.215 898 W CA 2.310 59.849 57.345 0.324 0.000 1.278 898 W CB -0.820 28.817 29.460 0.295 0.000 1.154 898 W HN 0.358 nan 8.180 nan 0.000 0.486 899 S N 0.098 116.289 115.700 0.820 0.000 2.374 899 S HA -0.317 4.152 4.470 -0.002 0.000 0.227 899 S C 1.537 176.488 174.600 0.584 0.000 1.037 899 S CA 1.875 60.492 58.200 0.695 0.000 1.024 899 S CB -1.340 62.182 63.200 0.536 0.000 0.861 899 S HN 0.462 nan 8.310 nan 0.000 0.456 900 Y N 2.603 123.157 120.300 0.423 0.000 2.165 900 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 900 Y C 2.411 178.481 175.900 0.284 0.000 1.155 900 Y CA 1.337 59.643 58.100 0.343 0.000 1.164 900 Y CB -1.017 37.713 38.460 0.449 0.000 0.978 900 Y HN 0.212 nan 8.280 nan 0.000 0.513 901 G N -0.252 108.742 108.800 0.323 0.000 2.476 901 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 901 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 901 G C 1.656 176.803 174.900 0.411 0.000 1.164 901 G CA 1.841 46.991 45.100 0.083 0.000 0.768 901 G HN 0.388 nan 8.290 nan 0.000 0.560 902 V N 1.213 121.480 119.914 0.588 0.000 2.307 902 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 902 V C 3.169 179.468 176.094 0.342 0.000 1.045 902 V CA 2.362 64.895 62.300 0.389 0.000 1.024 902 V CB -1.227 30.658 31.823 0.102 0.000 0.651 902 V HN 0.454 nan 8.190 nan 0.000 0.449 903 T N 0.198 114.925 114.554 0.288 0.000 2.665 903 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 903 T C 1.950 176.676 174.700 0.045 0.000 1.035 903 T CA 1.759 63.967 62.100 0.180 0.000 1.151 903 T CB -0.523 68.383 68.868 0.064 0.000 0.862 903 T HN 0.275 nan 8.240 nan 0.000 0.438 904 V N -0.038 119.815 119.914 -0.102 0.000 2.332 904 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 904 V C 2.064 178.200 176.094 0.069 0.000 1.055 904 V CA 1.704 63.932 62.300 -0.120 0.000 1.038 904 V CB -0.718 30.980 31.823 -0.208 0.000 0.651 904 V HN 0.653 nan 8.190 nan 0.000 0.450 905 W N 1.090 122.410 121.300 0.033 0.000 2.338 905 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 905 W C 2.399 178.907 176.519 -0.019 0.000 1.212 905 W CA 2.046 59.425 57.345 0.057 0.000 1.264 905 W CB -0.073 29.472 29.460 0.142 0.000 1.142 905 W HN 0.303 nan 8.180 nan 0.000 0.512 906 E N -0.001 120.316 120.200 0.194 0.000 2.110 906 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 906 E C 2.149 178.661 176.600 -0.147 0.000 0.988 906 E CA 1.686 58.104 56.400 0.029 0.000 0.804 906 E CB -0.550 29.280 29.700 0.218 0.000 0.745 906 E HN 0.375 nan 8.360 nan 0.000 0.458 907 L N 0.246 121.412 121.223 -0.096 0.000 2.005 907 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 907 L C 2.519 179.209 176.870 -0.301 0.000 1.072 907 L CA 0.709 55.496 54.840 -0.089 0.000 0.744 907 L CB -0.399 41.666 42.059 0.010 0.000 0.895 907 L HN 0.193 nan 8.230 nan 0.000 0.433 908 M N -0.199 119.189 119.600 -0.353 0.000 2.267 908 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 908 M C 2.175 177.952 176.300 -0.871 0.000 1.063 908 M CA 1.954 56.940 55.300 -0.524 0.000 1.090 908 M CB -1.608 30.807 32.600 -0.308 0.000 1.392 908 M HN 0.455 nan 8.290 nan 0.000 0.422 909 T N -4.013 110.044 114.554 -0.828 0.000 3.086 909 T HA 0.138 4.487 4.350 -0.002 0.000 0.250 909 T C 0.391 174.818 174.700 -0.454 0.000 1.074 909 T CA -0.322 61.334 62.100 -0.740 0.000 0.988 909 T CB -0.353 67.950 68.868 -0.943 0.000 0.988 909 T HN 0.253 nan 8.240 nan 0.000 0.530 910 F N 1.285 121.154 119.950 -0.135 0.000 3.058 910 F HA -0.002 4.524 4.527 -0.002 0.000 0.295 910 F C 1.273 177.043 175.800 -0.050 0.000 0.875 910 F CA 0.519 58.490 58.000 -0.048 0.000 1.150 910 F CB -2.332 36.651 39.000 -0.028 0.000 1.175 910 F HN 0.632 nan 8.300 nan 0.000 0.599 911 G N -0.443 108.366 108.800 0.014 0.000 2.140 911 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.211 911 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.211 911 G C 0.224 175.154 174.900 0.050 0.000 1.013 911 G CA -0.099 45.034 45.100 0.055 0.000 0.705 911 G HN 0.729 nan 8.290 nan 0.000 0.508 912 S N 0.789 116.451 115.700 -0.063 0.000 2.579 912 S HA 0.415 4.884 4.470 -0.002 0.000 0.275 912 S C 0.664 175.390 174.600 0.210 0.000 1.345 912 S CA -0.217 57.987 58.200 0.006 0.000 1.031 912 S CB 0.943 64.038 63.200 -0.175 0.000 0.892 912 S HN 0.393 nan 8.310 nan 0.000 0.529 913 K N 2.355 122.891 120.400 0.227 0.000 2.297 913 K HA 0.287 4.606 4.320 -0.002 0.000 0.286 913 K C -2.699 174.009 176.600 0.180 0.000 1.053 913 K CA -2.152 54.272 56.287 0.228 0.000 0.940 913 K CB -0.189 32.414 32.500 0.172 0.000 1.019 913 K HN 0.293 nan 8.250 nan 0.000 0.475 914 P HA -0.040 nan 4.420 nan 0.000 0.267 914 P C -0.645 176.409 177.300 -0.411 0.000 1.200 914 P CA -0.056 62.686 63.100 -0.597 0.000 0.772 914 P CB 0.017 31.149 31.700 -0.946 0.000 0.855 915 Y N -1.055 118.979 120.300 -0.443 0.000 2.975 915 Y HA -0.279 4.271 4.550 -0.000 0.000 0.218 915 Y C 0.726 176.546 175.900 -0.132 0.000 1.125 915 Y CA 0.549 58.484 58.100 -0.274 0.000 1.098 915 Y CB -2.411 35.883 38.460 -0.276 0.000 1.204 915 Y HN 0.359 nan 8.280 nan 0.000 0.568 916 D N 0.567 120.976 120.400 0.014 0.000 2.450 916 D HA 0.381 5.020 4.640 -0.002 0.000 0.247 916 D C 1.147 177.482 176.300 0.057 0.000 1.162 916 D CA 1.768 55.803 54.000 0.058 0.000 0.879 916 D CB 0.422 41.270 40.800 0.079 0.000 1.163 916 D HN 0.573 nan 8.370 nan 0.000 0.472 917 G N 3.022 111.856 108.800 0.056 0.000 2.148 917 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.203 917 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.203 917 G C 0.165 175.086 174.900 0.035 0.000 0.993 917 G CA -0.155 44.972 45.100 0.044 0.000 0.661 917 G HN 0.512 nan 8.290 nan 0.000 0.518 918 I N 2.133 122.725 120.570 0.037 0.000 2.447 918 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 918 I C -2.103 174.017 176.117 0.005 0.000 1.023 918 I CA -2.470 58.838 61.300 0.013 0.000 1.083 918 I CB 2.443 40.442 38.000 -0.001 0.000 1.245 918 I HN -0.132 nan 8.210 nan 0.000 0.434 919 P HA 0.036 nan 4.420 nan 0.000 0.268 919 P C 0.595 177.884 177.300 -0.018 0.000 1.205 919 P CA -0.040 63.060 63.100 -0.000 0.000 0.771 919 P CB 1.137 32.836 31.700 -0.003 0.000 0.858 920 A N 3.733 126.551 122.820 -0.002 0.000 1.958 920 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 920 A C 2.242 179.799 177.584 -0.044 0.000 1.178 920 A CA 2.536 54.564 52.037 -0.016 0.000 0.642 920 A CB -1.701 17.311 19.000 0.021 0.000 0.816 920 A HN 0.668 nan 8.150 nan 0.000 0.453 921 S N -0.461 115.220 115.700 -0.032 0.000 2.383 921 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 921 S C 1.605 176.169 174.600 -0.060 0.000 1.030 921 S CA 1.359 59.535 58.200 -0.041 0.000 1.002 921 S CB -0.347 62.836 63.200 -0.027 0.000 0.829 921 S HN 0.527 nan 8.310 nan 0.000 0.467 922 E N 1.018 121.182 120.200 -0.061 0.000 2.274 922 E HA 0.080 4.429 4.350 -0.002 0.000 0.194 922 E C 1.959 178.489 176.600 -0.116 0.000 0.996 922 E CA 0.202 56.558 56.400 -0.073 0.000 0.840 922 E CB -0.278 29.387 29.700 -0.057 0.000 0.772 922 E HN 0.478 nan 8.360 nan 0.000 0.491 923 I N 0.580 121.058 120.570 -0.153 0.000 2.179 923 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 923 I C 2.494 178.476 176.117 -0.224 0.000 1.088 923 I CA 1.047 62.194 61.300 -0.255 0.000 1.357 923 I CB -1.454 36.368 38.000 -0.297 0.000 1.051 923 I HN 0.076 nan 8.210 nan 0.000 0.409 924 S N 0.522 116.120 115.700 -0.170 0.000 2.368 924 S HA -0.281 4.188 4.470 -0.002 0.000 0.226 924 S C 2.426 176.952 174.600 -0.123 0.000 1.044 924 S CA 2.652 60.760 58.200 -0.153 0.000 1.062 924 S CB -0.469 62.649 63.200 -0.136 0.000 0.931 924 S HN 0.542 nan 8.310 nan 0.000 0.440 925 S N 1.616 117.253 115.700 -0.105 0.000 2.353 925 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 925 S C 2.032 176.586 174.600 -0.076 0.000 1.035 925 S CA 1.699 59.852 58.200 -0.078 0.000 1.025 925 S CB -1.010 62.152 63.200 -0.064 0.000 0.902 925 S HN 0.760 nan 8.310 nan 0.000 0.440 926 I N -0.801 119.707 120.570 -0.104 0.000 2.315 926 I HA -0.038 4.131 4.170 -0.002 0.000 0.248 926 I C 2.191 178.260 176.117 -0.081 0.000 1.117 926 I CA 0.997 62.241 61.300 -0.094 0.000 1.404 926 I CB -0.553 37.370 38.000 -0.128 0.000 1.071 926 I HN 0.225 nan 8.210 nan 0.000 0.419 927 L N 1.629 122.787 121.223 -0.108 0.000 2.012 927 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 927 L C 2.736 179.616 176.870 0.016 0.000 1.073 927 L CA 1.881 56.703 54.840 -0.030 0.000 0.748 927 L CB -1.194 40.851 42.059 -0.022 0.000 0.891 927 L HN 0.369 nan 8.230 nan 0.000 0.431 928 E N -0.768 119.425 120.200 -0.012 0.000 2.118 928 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 928 E C 1.833 178.437 176.600 0.007 0.000 0.992 928 E CA 0.812 57.214 56.400 0.003 0.000 0.804 928 E CB -0.113 29.578 29.700 -0.016 0.000 0.741 928 E HN 0.384 nan 8.360 nan 0.000 0.458 929 K N -0.446 119.951 120.400 -0.006 0.000 2.442 929 K HA -0.033 4.286 4.320 -0.002 0.000 0.198 929 K C 1.429 178.037 176.600 0.012 0.000 1.042 929 K CA 0.916 57.203 56.287 0.000 0.000 0.958 929 K CB 0.221 32.715 32.500 -0.009 0.000 0.766 929 K HN 0.344 nan 8.250 nan 0.000 0.474 930 G N 1.512 110.324 108.800 0.021 0.000 2.159 930 G HA2 -0.245 3.715 3.960 -0.002 0.000 0.227 930 G HA3 -0.245 3.715 3.960 -0.002 0.000 0.227 930 G C -0.146 174.775 174.900 0.035 0.000 0.986 930 G CA 0.023 45.145 45.100 0.035 0.000 0.651 930 G HN 0.367 nan 8.290 nan 0.000 0.523 931 E N 0.172 120.384 120.200 0.021 0.000 2.354 931 E HA 0.628 4.977 4.350 -0.002 0.000 0.269 931 E C 0.378 176.998 176.600 0.035 0.000 1.036 931 E CA -0.271 56.145 56.400 0.027 0.000 0.876 931 E CB 0.543 30.249 29.700 0.011 0.000 1.009 931 E HN 0.199 nan 8.360 nan 0.000 0.416 932 R N 1.916 122.444 120.500 0.047 0.000 2.831 932 R HA 0.451 4.790 4.340 -0.002 0.000 0.266 932 R C -1.038 175.191 176.300 -0.119 0.000 1.051 932 R CA -0.814 55.275 56.100 -0.018 0.000 0.943 932 R CB 0.897 31.210 30.300 0.022 0.000 1.228 932 R HN 0.492 nan 8.270 nan 0.000 0.467 933 L N 4.127 125.014 121.223 -0.560 0.000 2.490 933 L HA 0.219 4.558 4.340 -0.002 0.000 0.274 933 L C -1.525 175.284 176.870 -0.102 0.000 1.201 933 L CA -1.251 53.137 54.840 -0.753 0.000 0.869 933 L CB 0.228 41.255 42.059 -1.720 0.000 1.123 933 L HN 0.387 nan 8.230 nan 0.000 0.484 934 P HA -0.098 nan 4.420 nan 0.000 0.270 934 P C -0.996 176.393 177.300 0.148 0.000 1.227 934 P CA -0.301 62.883 63.100 0.139 0.000 0.788 934 P CB 0.489 32.263 31.700 0.123 0.000 0.926 935 Q N 1.944 121.532 119.800 -0.352 0.000 2.293 935 Q HA 0.218 4.557 4.340 -0.002 0.000 0.263 935 Q C -2.110 173.720 176.000 -0.283 0.000 1.002 935 Q CA -1.785 53.475 55.803 -0.906 0.000 0.910 935 Q CB -0.029 27.913 28.738 -1.326 0.000 1.185 935 Q HN 0.255 nan 8.270 nan 0.000 0.401 936 P HA 0.015 nan 4.420 nan 0.000 0.266 936 P C -2.291 174.926 177.300 -0.139 0.000 1.195 936 P CA -0.890 62.107 63.100 -0.172 0.000 0.768 936 P CB 0.461 32.014 31.700 -0.245 0.000 0.838 937 P HA -0.170 nan 4.420 nan 0.000 0.215 937 P C 1.271 178.548 177.300 -0.038 0.000 1.157 937 P CA 1.275 64.341 63.100 -0.056 0.000 0.868 937 P CB -0.412 31.274 31.700 -0.023 0.000 0.788 938 I N -4.431 116.117 120.570 -0.037 0.000 3.083 938 I HA -0.023 4.146 4.170 -0.002 0.000 0.273 938 I C 0.334 176.449 176.117 -0.004 0.000 1.297 938 I CA 0.407 61.704 61.300 -0.004 0.000 1.452 938 I CB -1.186 36.825 38.000 0.020 0.000 1.078 938 I HN -0.182 nan 8.210 nan 0.000 0.484 939 C N 2.938 122.222 119.300 -0.026 0.000 2.514 939 C HA 0.429 4.889 4.460 -0.002 0.000 0.392 939 C C 1.386 176.398 174.990 0.038 0.000 1.294 939 C CA -0.258 58.773 59.018 0.020 0.000 1.957 939 C CB 0.117 27.872 27.740 0.025 0.000 2.541 939 C HN 0.599 nan 8.230 nan 0.000 0.569 940 T N 0.797 115.402 114.554 0.086 0.000 2.847 940 T HA 0.258 4.607 4.350 -0.002 0.000 0.279 940 T C 1.183 175.953 174.700 0.117 0.000 0.984 940 T CA -0.602 61.550 62.100 0.086 0.000 0.988 940 T CB 0.553 69.485 68.868 0.106 0.000 1.040 940 T HN 0.482 nan 8.240 nan 0.000 0.528 941 I N 0.717 121.350 120.570 0.104 0.000 2.399 941 I HA -0.192 3.977 4.170 -0.002 0.000 0.254 941 I C 1.694 177.885 176.117 0.122 0.000 1.146 941 I CA 1.738 63.116 61.300 0.131 0.000 1.412 941 I CB -0.445 37.611 38.000 0.092 0.000 1.076 941 I HN 0.648 nan 8.210 nan 0.000 0.432 942 D N -0.340 120.133 120.400 0.122 0.000 2.178 942 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 942 D C 2.297 178.600 176.300 0.005 0.000 0.974 942 D CA 1.483 55.535 54.000 0.088 0.000 0.841 942 D CB -0.055 40.880 40.800 0.224 0.000 0.953 942 D HN 0.343 nan 8.370 nan 0.000 0.478 943 V N 0.290 120.243 119.914 0.064 0.000 2.379 943 V HA -0.174 3.945 4.120 -0.002 0.000 0.243 943 V C 2.206 178.346 176.094 0.077 0.000 1.035 943 V CA 0.793 63.111 62.300 0.030 0.000 1.035 943 V CB -0.745 31.151 31.823 0.122 0.000 0.673 943 V HN 0.143 nan 8.190 nan 0.000 0.457 944 Y N -0.110 120.189 120.300 -0.002 0.000 2.151 944 Y HA -0.380 4.169 4.550 -0.002 0.000 0.284 944 Y C 2.633 178.490 175.900 -0.071 0.000 1.166 944 Y CA 2.084 60.183 58.100 -0.001 0.000 1.163 944 Y CB -0.049 38.436 38.460 0.042 0.000 0.974 944 Y HN 0.210 nan 8.280 nan 0.000 0.511 945 M N 0.434 119.975 119.600 -0.098 0.000 2.106 945 M HA -0.265 4.214 4.480 -0.002 0.000 0.259 945 M C 1.882 178.019 176.300 -0.271 0.000 1.068 945 M CA 1.707 56.888 55.300 -0.199 0.000 1.100 945 M CB -0.650 31.887 32.600 -0.104 0.000 1.351 945 M HN 0.371 nan 8.290 nan 0.000 0.404 946 I N -1.251 119.178 120.570 -0.236 0.000 2.163 946 I HA -0.382 3.787 4.170 -0.002 0.000 0.243 946 I C 2.360 178.263 176.117 -0.356 0.000 1.085 946 I CA 1.502 62.649 61.300 -0.255 0.000 1.347 946 I CB -0.456 37.396 38.000 -0.247 0.000 1.044 946 I HN 0.326 nan 8.210 nan 0.000 0.408 947 M N -0.128 119.220 119.600 -0.420 0.000 2.080 947 M HA -0.224 4.255 4.480 -0.002 0.000 0.260 947 M C 2.416 177.890 176.300 -1.376 0.000 1.068 947 M CA 1.767 56.546 55.300 -0.869 0.000 1.109 947 M CB -0.393 31.836 32.600 -0.618 0.000 1.342 947 M HN 0.088 nan 8.290 nan 0.000 0.405 948 V N 0.509 119.863 119.914 -0.935 0.000 2.255 948 V HA -0.317 3.803 4.120 -0.002 0.000 0.247 948 V C 2.116 177.908 176.094 -0.503 0.000 1.051 948 V CA 2.000 63.903 62.300 -0.663 0.000 1.018 948 V CB -0.666 30.842 31.823 -0.526 0.000 0.641 948 V HN 0.456 nan 8.190 nan 0.000 0.445 949 K N -0.839 119.312 120.400 -0.414 0.000 2.160 949 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 949 K C 2.099 178.508 176.600 -0.317 0.000 1.047 949 K CA 1.768 57.883 56.287 -0.287 0.000 0.930 949 K CB -0.563 31.803 32.500 -0.224 0.000 0.720 949 K HN 0.469 nan 8.250 nan 0.000 0.450 950 C N -0.209 118.783 119.300 -0.512 0.000 2.432 950 C HA -0.069 4.390 4.460 -0.002 0.000 0.280 950 C C 0.992 175.676 174.990 -0.510 0.000 1.353 950 C CA -0.010 58.718 59.018 -0.484 0.000 1.766 950 C CB -0.671 26.711 27.740 -0.597 0.000 1.924 950 C HN 0.553 nan 8.230 nan 0.000 0.509 951 W N 0.025 120.994 121.300 -0.552 0.000 2.824 951 W HA 0.424 5.084 4.660 0.001 0.000 0.435 951 W C 0.022 176.247 176.519 -0.490 0.000 0.765 951 W CA -0.933 55.732 57.345 -1.132 0.000 2.346 951 W CB -1.025 27.590 29.460 -1.409 0.000 1.275 951 W HN 0.185 nan 8.180 nan 0.000 0.831 952 M N 0.868 120.478 119.600 0.018 0.000 2.235 952 M HA 0.096 4.575 4.480 -0.002 0.000 0.351 952 M C 1.476 177.952 176.300 0.293 0.000 1.178 952 M CA -0.151 55.222 55.300 0.121 0.000 1.143 952 M CB 1.526 34.153 32.600 0.045 0.000 1.530 952 M HN -0.090 nan 8.290 nan 0.000 0.461 953 I N 0.851 121.561 120.570 0.234 0.000 2.179 953 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 953 I C 0.763 176.971 176.117 0.152 0.000 1.088 953 I CA 1.270 62.701 61.300 0.218 0.000 1.357 953 I CB -0.769 37.313 38.000 0.135 0.000 1.051 953 I HN 0.661 nan 8.210 nan 0.000 0.409 954 D N 1.532 121.995 120.400 0.106 0.000 2.398 954 D HA 0.248 4.887 4.640 -0.002 0.000 0.250 954 D C 1.333 177.682 176.300 0.082 0.000 1.287 954 D CA 0.437 54.481 54.000 0.074 0.000 0.992 954 D CB 0.861 41.688 40.800 0.045 0.000 1.071 954 D HN 0.217 nan 8.370 nan 0.000 0.514 955 A N 4.284 127.158 122.820 0.091 0.000 1.909 955 A HA -0.295 4.024 4.320 -0.002 0.000 0.221 955 A C 1.834 179.450 177.584 0.053 0.000 1.223 955 A CA 1.886 53.977 52.037 0.089 0.000 0.658 955 A CB -0.426 18.611 19.000 0.063 0.000 0.831 955 A HN 0.641 nan 8.150 nan 0.000 0.462 956 D N -0.411 120.009 120.400 0.034 0.000 2.384 956 D HA -0.017 4.622 4.640 -0.002 0.000 0.222 956 D C 1.562 177.864 176.300 0.004 0.000 0.976 956 D CA 1.154 55.164 54.000 0.016 0.000 0.915 956 D CB -0.097 40.711 40.800 0.014 0.000 0.896 956 D HN 0.448 nan 8.370 nan 0.000 0.523 957 S N -0.089 115.617 115.700 0.010 0.000 2.548 957 S HA 0.089 4.558 4.470 -0.002 0.000 0.215 957 S C 0.892 175.477 174.600 -0.024 0.000 0.976 957 S CA -0.236 57.960 58.200 -0.006 0.000 0.908 957 S CB 0.814 64.016 63.200 0.002 0.000 0.781 957 S HN 0.181 nan 8.310 nan 0.000 0.519 958 R N 1.867 122.358 120.500 -0.016 0.000 2.615 958 R HA 0.304 4.643 4.340 -0.002 0.000 0.270 958 R C -2.656 173.589 176.300 -0.091 0.000 1.081 958 R CA -1.732 54.337 56.100 -0.051 0.000 1.154 958 R CB -0.251 30.044 30.300 -0.009 0.000 1.063 958 R HN 0.053 nan 8.270 nan 0.000 0.519 959 P HA -0.014 nan 4.420 nan 0.000 0.271 959 P C -0.902 176.277 177.300 -0.201 0.000 1.238 959 P CA 0.137 63.148 63.100 -0.149 0.000 0.794 959 P CB 0.562 32.169 31.700 -0.154 0.000 0.959 960 K N 0.827 121.121 120.400 -0.176 0.000 2.156 960 K HA 0.280 4.599 4.320 -0.002 0.000 0.254 960 K C 1.132 177.620 176.600 -0.186 0.000 0.950 960 K CA -0.543 55.624 56.287 -0.200 0.000 0.849 960 K CB 0.518 32.962 32.500 -0.095 0.000 1.100 960 K HN 0.394 nan 8.250 nan 0.000 0.434 961 F N 1.790 121.679 119.950 -0.102 0.000 2.154 961 F HA -0.282 4.244 4.527 -0.002 0.000 0.301 961 F C 2.509 178.249 175.800 -0.101 0.000 1.087 961 F CA 1.318 59.227 58.000 -0.152 0.000 1.274 961 F CB -0.068 38.852 39.000 -0.134 0.000 1.009 961 F HN 0.569 nan 8.300 nan 0.000 0.485 962 R N 0.997 121.564 120.500 0.111 0.000 2.070 962 R HA -0.191 4.148 4.340 -0.002 0.000 0.233 962 R C 1.717 178.037 176.300 0.034 0.000 1.137 962 R CA 1.968 58.105 56.100 0.060 0.000 0.945 962 R CB -1.224 29.095 30.300 0.032 0.000 0.845 962 R HN 0.288 nan 8.270 nan 0.000 0.430 963 E N 1.119 121.320 120.200 0.002 0.000 2.130 963 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 963 E C 2.212 178.805 176.600 -0.012 0.000 0.998 963 E CA 1.604 57.991 56.400 -0.021 0.000 0.806 963 E CB -0.230 29.439 29.700 -0.053 0.000 0.738 963 E HN 0.391 nan 8.360 nan 0.000 0.459 964 L N 0.614 121.845 121.223 0.014 0.000 2.093 964 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 964 L C 2.429 179.415 176.870 0.193 0.000 1.085 964 L CA 0.734 55.630 54.840 0.092 0.000 0.755 964 L CB -0.352 41.754 42.059 0.079 0.000 0.904 964 L HN 0.174 nan 8.230 nan 0.000 0.435 965 I N 0.563 121.211 120.570 0.129 0.000 2.179 965 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 965 I C 2.566 178.745 176.117 0.103 0.000 1.088 965 I CA 1.805 63.180 61.300 0.126 0.000 1.357 965 I CB -0.432 37.614 38.000 0.077 0.000 1.051 965 I HN 0.296 nan 8.210 nan 0.000 0.409 966 I N -0.440 120.162 120.570 0.052 0.000 2.163 966 I HA -0.248 3.921 4.170 -0.002 0.000 0.240 966 I C 2.475 178.590 176.117 -0.003 0.000 1.081 966 I CA 1.752 63.065 61.300 0.022 0.000 1.353 966 I CB -0.702 37.300 38.000 0.003 0.000 1.054 966 I HN 0.227 nan 8.210 nan 0.000 0.407 967 E N 1.138 121.310 120.200 -0.047 0.000 2.038 967 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 967 E C 2.047 178.537 176.600 -0.183 0.000 1.000 967 E CA 1.982 58.288 56.400 -0.157 0.000 0.803 967 E CB -0.360 29.192 29.700 -0.247 0.000 0.750 967 E HN 0.592 nan 8.360 nan 0.000 0.448 968 F N 0.157 120.078 119.950 -0.048 0.000 2.451 968 F HA -0.101 4.424 4.527 -0.002 0.000 0.299 968 F C 2.526 178.307 175.800 -0.033 0.000 1.101 968 F CA 0.638 58.616 58.000 -0.037 0.000 1.436 968 F CB 0.203 39.226 39.000 0.038 0.000 1.074 968 F HN 0.048 nan 8.300 nan 0.000 0.553 969 S N -0.250 115.532 115.700 0.136 0.000 2.362 969 S HA -0.166 4.303 4.470 -0.002 0.000 0.221 969 S C 2.022 176.651 174.600 0.048 0.000 1.032 969 S CA 0.860 59.112 58.200 0.088 0.000 0.973 969 S CB -0.179 63.060 63.200 0.065 0.000 0.849 969 S HN 0.303 nan 8.310 nan 0.000 0.465 970 K N 1.184 121.588 120.400 0.008 0.000 2.059 970 K HA -0.145 4.174 4.320 -0.002 0.000 0.212 970 K C 2.044 178.644 176.600 0.000 0.000 1.050 970 K CA 1.646 57.930 56.287 -0.006 0.000 0.927 970 K CB -0.259 32.214 32.500 -0.046 0.000 0.714 970 K HN 0.309 nan 8.250 nan 0.000 0.447 971 M N 0.074 119.618 119.600 -0.093 0.000 2.229 971 M HA -0.084 4.396 4.480 -0.002 0.000 0.264 971 M C 2.297 178.666 176.300 0.115 0.000 1.063 971 M CA 1.371 56.601 55.300 -0.117 0.000 1.114 971 M CB -0.173 32.196 32.600 -0.385 0.000 1.387 971 M HN 0.318 nan 8.290 nan 0.000 0.420 972 A N 0.502 123.380 122.820 0.096 0.000 2.019 972 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 972 A C 2.102 179.738 177.584 0.086 0.000 1.164 972 A CA 1.377 53.472 52.037 0.097 0.000 0.644 972 A CB -0.576 18.472 19.000 0.079 0.000 0.805 972 A HN 0.420 nan 8.150 nan 0.000 0.449 973 R N -1.039 119.513 120.500 0.086 0.000 2.241 973 R HA -0.061 4.278 4.340 -0.002 0.000 0.224 973 R C -0.267 176.086 176.300 0.088 0.000 1.101 973 R CA 1.170 57.315 56.100 0.075 0.000 0.995 973 R CB 0.074 30.414 30.300 0.067 0.000 0.870 973 R HN 0.345 nan 8.270 nan 0.000 0.463 974 D N -1.827 118.659 120.400 0.143 0.000 2.978 974 D HA 0.148 4.787 4.640 -0.002 0.000 0.268 974 D C -2.215 174.184 176.300 0.165 0.000 1.252 974 D CA -1.759 52.312 54.000 0.117 0.000 0.771 974 D CB 1.062 41.909 40.800 0.078 0.000 1.361 974 D HN -0.207 nan 8.370 nan 0.000 0.558 975 P HA -0.154 nan 4.420 nan 0.000 0.215 975 P C 1.487 178.840 177.300 0.088 0.000 1.153 975 P CA 1.132 64.314 63.100 0.137 0.000 0.853 975 P CB 0.361 32.101 31.700 0.066 0.000 0.788 976 Q N -0.786 119.027 119.800 0.022 0.000 2.170 976 Q HA -0.186 4.154 4.340 -0.002 0.000 0.203 976 Q C 2.320 178.281 176.000 -0.065 0.000 0.976 976 Q CA 1.089 56.882 55.803 -0.016 0.000 0.858 976 Q CB -0.425 28.295 28.738 -0.030 0.000 0.907 976 Q HN 0.322 nan 8.270 nan 0.000 0.433 977 R N -0.265 120.149 120.500 -0.144 0.000 2.148 977 R HA -0.119 4.220 4.340 -0.002 0.000 0.223 977 R C 0.928 176.946 176.300 -0.470 0.000 1.088 977 R CA 1.041 56.927 56.100 -0.357 0.000 0.985 977 R CB 0.199 30.158 30.300 -0.568 0.000 0.880 977 R HN 0.226 nan 8.270 nan 0.000 0.451 978 Y N -1.071 119.236 120.300 0.011 0.000 2.462 978 Y HA 0.292 4.841 4.550 -0.002 0.000 0.253 978 Y C -0.376 175.539 175.900 0.026 0.000 1.095 978 Y CA -0.249 57.862 58.100 0.018 0.000 1.283 978 Y CB 0.860 39.334 38.460 0.023 0.000 1.138 978 Y HN -0.080 nan 8.280 nan 0.000 0.522 979 L N 0.141 121.445 121.223 0.135 0.000 2.446 979 L HA 0.419 4.758 4.340 -0.002 0.000 0.268 979 L C -0.891 176.008 176.870 0.049 0.000 0.975 979 L CA -0.548 54.347 54.840 0.092 0.000 0.848 979 L CB 1.954 44.073 42.059 0.100 0.000 1.225 979 L HN -0.300 nan 8.230 nan 0.000 0.410 980 V N 5.772 125.707 119.914 0.034 0.000 2.267 980 V HA 0.322 4.441 4.120 -0.002 0.000 0.254 980 V C 0.298 176.413 176.094 0.036 0.000 1.144 980 V CA -0.069 62.243 62.300 0.021 0.000 0.992 980 V CB -0.201 31.626 31.823 0.007 0.000 1.199 980 V HN 0.464 nan 8.190 nan 0.000 0.493 981 I N 3.315 123.911 120.570 0.043 0.000 2.336 981 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 981 I C 0.442 176.573 176.117 0.023 0.000 0.991 981 I CA -0.690 60.648 61.300 0.063 0.000 1.227 981 I CB 1.537 39.592 38.000 0.092 0.000 1.366 981 I HN 0.343 nan 8.210 nan 0.000 0.466 982 Q N 4.738 124.548 119.800 0.016 0.000 2.962 982 Q HA 0.436 4.775 4.340 -0.002 0.000 0.251 982 Q C -0.067 175.919 176.000 -0.023 0.000 1.380 982 Q CA 0.092 55.891 55.803 -0.006 0.000 0.926 982 Q CB 0.149 28.882 28.738 -0.008 0.000 1.704 982 Q HN 0.863 nan 8.270 nan 0.000 0.563 983 G N 1.023 109.807 108.800 -0.027 0.000 2.361 983 G HA2 0.374 4.333 3.960 -0.002 0.000 0.299 983 G HA3 0.374 4.333 3.960 -0.002 0.000 0.299 983 G C -1.684 173.187 174.900 -0.049 0.000 1.544 983 G CA -0.411 44.664 45.100 -0.043 0.000 0.860 983 G HN 0.333 nan 8.290 nan 0.000 0.610 984 D N -1.429 118.934 120.400 -0.062 0.000 3.785 984 D HA 0.590 5.229 4.640 -0.002 0.000 0.241 984 D C -0.199 176.055 176.300 -0.075 0.000 1.488 984 D CA 1.740 55.696 54.000 -0.073 0.000 0.912 984 D CB -0.318 40.447 40.800 -0.058 0.000 1.418 984 D HN 1.367 nan 8.370 nan 0.000 0.749 994 D N 0.319 120.828 120.400 0.181 0.000 2.720 994 D HA 1.003 5.642 4.640 -0.002 0.000 0.232 994 D C 0.259 176.801 176.300 0.405 0.000 1.173 994 D CA -0.408 53.792 54.000 0.333 0.000 1.082 994 D CB 0.603 41.575 40.800 0.286 0.000 1.235 994 D HN 1.902 nan 8.370 nan 0.000 0.636 995 S N -0.487 115.460 115.700 0.413 0.000 2.885 995 S HA 0.314 4.783 4.470 -0.002 0.000 0.297 995 S C 0.466 175.287 174.600 0.367 0.000 0.528 995 S CA 0.315 58.742 58.200 0.380 0.000 0.597 995 S CB -1.065 62.426 63.200 0.483 0.000 0.841 995 S HN 0.598 nan 8.310 nan 0.000 0.641 996 N N 0.905 119.757 118.700 0.253 0.000 2.396 996 N HA -0.111 4.628 4.740 -0.002 0.000 0.191 996 N C 1.005 176.640 175.510 0.209 0.000 1.015 996 N CA 1.758 54.922 53.050 0.189 0.000 0.893 996 N CB -0.507 38.062 38.487 0.137 0.000 0.956 996 N HN 0.821 nan 8.380 nan 0.000 0.445 997 F N -0.005 120.042 119.950 0.161 0.000 2.219 997 F HA 0.031 4.557 4.527 -0.002 0.000 0.294 997 F C 2.302 178.216 175.800 0.191 0.000 1.086 997 F CA 0.402 58.492 58.000 0.150 0.000 1.330 997 F CB -0.462 38.628 39.000 0.150 0.000 1.047 997 F HN 0.031 nan 8.300 nan 0.000 0.495 998 Y N 0.530 121.098 120.300 0.447 0.000 2.133 998 Y HA -0.185 4.364 4.550 -0.002 0.000 0.287 998 Y C 2.618 178.607 175.900 0.150 0.000 1.134 998 Y CA 1.520 59.809 58.100 0.314 0.000 1.133 998 Y CB -0.315 38.374 38.460 0.382 0.000 0.987 998 Y HN -0.099 nan 8.280 nan 0.000 0.502 999 R N 0.700 121.270 120.500 0.117 0.000 2.256 999 R HA -0.264 4.075 4.340 -0.002 0.000 0.216 999 R C 2.349 178.584 176.300 -0.108 0.000 1.080 999 R CA 1.700 57.774 56.100 -0.044 0.000 0.848 999 R CB -1.331 29.006 30.300 0.061 0.000 0.794 999 R HN 0.553 nan 8.270 nan 0.000 0.438 1000 A N -0.130 122.652 122.820 -0.063 0.000 2.459 1000 A HA -0.302 4.017 4.320 -0.002 0.000 0.260 1000 A C 1.324 178.819 177.584 -0.148 0.000 2.445 1000 A CA 2.513 54.485 52.037 -0.108 0.000 1.030 1000 A CB -1.961 16.944 19.000 -0.157 0.000 0.575 1000 A HN 0.723 nan 8.150 nan 0.000 0.466 1001 L N -2.174 118.926 121.223 -0.204 0.000 2.852 1001 L HA 0.390 4.729 4.340 -0.002 0.000 0.281 1001 L C 1.098 177.859 176.870 -0.181 0.000 1.110 1001 L CA 2.257 56.992 54.840 -0.174 0.000 1.030 1001 L CB -1.354 40.601 42.059 -0.174 0.000 1.405 1001 L HN 0.944 nan 8.230 nan 0.000 0.464 1002 M N -0.139 119.375 119.600 -0.144 0.000 3.116 1002 M HA -0.192 4.287 4.480 -0.002 0.000 0.239 1002 M C 1.457 177.693 176.300 -0.106 0.000 0.509 1002 M CA 1.212 56.421 55.300 -0.152 0.000 0.916 1002 M CB -1.068 31.373 32.600 -0.265 0.000 3.247 1002 M HN 0.789 nan 8.290 nan 0.000 0.313 1003 D N 0.671 121.011 120.400 -0.100 0.000 2.092 1003 D HA 0.277 4.916 4.640 -0.002 0.000 0.203 1003 D C 0.980 177.248 176.300 -0.054 0.000 0.978 1003 D CA 1.962 55.923 54.000 -0.064 0.000 0.861 1003 D CB -0.721 40.048 40.800 -0.050 0.000 1.005 1003 D HN 0.692 nan 8.370 nan 0.000 0.450 1011 V N 0.528 120.471 119.914 0.049 0.000 3.096 1011 V HA 0.982 5.101 4.120 -0.002 0.000 0.319 1011 V C -0.088 176.018 176.094 0.020 0.000 1.082 1011 V CA -0.531 61.794 62.300 0.041 0.000 1.022 1011 V CB 2.020 33.886 31.823 0.072 0.000 1.103 1011 V HN 1.019 nan 8.190 nan 0.000 0.455 1012 D N 1.343 121.752 120.400 0.014 0.000 2.249 1012 D HA 0.578 5.217 4.640 -0.002 0.000 0.246 1012 D C 0.972 177.319 176.300 0.077 0.000 1.114 1012 D CA 0.316 54.321 54.000 0.007 0.000 0.854 1012 D CB 1.707 42.492 40.800 -0.025 0.000 1.132 1012 D HN 0.892 nan 8.370 nan 0.000 0.461 1013 A N 4.370 127.238 122.820 0.080 0.000 1.927 1013 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 1013 A C 1.673 179.357 177.584 0.167 0.000 1.185 1013 A CA 1.855 53.979 52.037 0.146 0.000 0.639 1013 A CB -0.433 18.636 19.000 0.114 0.000 0.820 1013 A HN 0.690 nan 8.150 nan 0.000 0.451 1014 D N -0.308 120.144 120.400 0.087 0.000 2.092 1014 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 1014 D C 1.951 178.308 176.300 0.095 0.000 0.994 1014 D CA 1.444 55.487 54.000 0.071 0.000 0.828 1014 D CB -0.399 40.419 40.800 0.029 0.000 0.963 1014 D HN 0.403 nan 8.370 nan 0.000 0.450 1015 E N 0.254 120.508 120.200 0.091 0.000 2.033 1015 E HA -0.211 4.138 4.350 -0.002 0.000 0.199 1015 E C 2.145 178.808 176.600 0.104 0.000 1.011 1015 E CA 0.773 57.222 56.400 0.081 0.000 0.815 1015 E CB -0.931 28.811 29.700 0.070 0.000 0.755 1015 E HN 0.462 nan 8.360 nan 0.000 0.451 1016 Y N 1.084 121.400 120.300 0.027 0.000 2.193 1016 Y HA -0.171 4.379 4.550 -0.001 0.000 0.285 1016 Y C 2.098 178.025 175.900 0.044 0.000 1.166 1016 Y CA 1.468 59.585 58.100 0.028 0.000 1.181 1016 Y CB -0.209 38.270 38.460 0.031 0.000 0.976 1016 Y HN -0.023 nan 8.280 nan 0.000 0.520 1017 L N -0.000 121.391 121.223 0.281 0.000 2.492 1017 L HA 0.051 4.390 4.340 -0.002 0.000 0.223 1017 L C 1.793 178.691 176.870 0.046 0.000 1.132 1017 L CA 0.111 55.056 54.840 0.175 0.000 0.850 1017 L CB -1.226 40.961 42.059 0.213 0.000 0.966 1017 L HN 0.251 nan 8.230 nan 0.000 0.454 1018 I N 0.000 120.584 120.570 0.024 0.000 2.984 1018 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 1018 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1018 I CB 0.000 38.001 38.000 0.001 0.000 1.214 1018 I HN 0.000 nan 8.210 nan 0.000 0.494