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 3ika_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 GLAKLXXAEE KEYHAEGGKV PIKWMALESI LHRIYTHQSD DATA SEQUENCE VWSYGVTVWE LMTFGSKPYD GIPASEISSI LEKGERLPQP PICTIDVYMI DATA SEQUENCE MVKCWMIDAD SRPKFRELII EFSKMARDPQ RYLVIQGDER MXXXXXTDSN DATA SEQUENCE FYRALMDEEX XXXVVDADEY L 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 0.000 176.606 176.600 0.011 0.000 1.382 697 E CA 0.000 56.406 56.400 0.010 0.000 0.976 697 E CB 0.000 29.708 29.700 0.013 0.000 0.812 698 A N 1.012 123.840 122.820 0.013 0.000 2.386 698 A HA 0.772 5.091 4.320 -0.002 0.000 0.308 698 A C -2.658 174.936 177.584 0.016 0.000 1.128 698 A CA -1.015 51.029 52.037 0.012 0.000 0.789 698 A CB 0.845 19.850 19.000 0.009 0.000 1.325 698 A HN 0.197 nan 8.150 nan 0.000 0.437 699 P HA 0.236 nan 4.420 nan 0.000 0.276 699 P C -0.981 176.324 177.300 0.008 0.000 1.235 699 P CA -0.123 62.984 63.100 0.013 0.000 0.772 699 P CB 0.403 32.108 31.700 0.008 0.000 0.871 700 N N 2.699 121.405 118.700 0.010 0.000 2.462 700 N HA 0.078 4.817 4.740 -0.002 0.000 0.242 700 N C -0.235 175.262 175.510 -0.022 0.000 1.010 700 N CA -0.093 52.949 53.050 -0.013 0.000 0.939 700 N CB 0.654 39.133 38.487 -0.013 0.000 1.127 700 N HN 0.260 nan 8.380 nan 0.000 0.509 701 Q N 1.282 121.066 119.800 -0.027 0.000 2.211 701 Q HA 0.381 4.720 4.340 -0.002 0.000 0.231 701 Q C 0.041 176.018 176.000 -0.039 0.000 0.865 701 Q CA -0.381 55.408 55.803 -0.024 0.000 0.997 701 Q CB 0.690 29.419 28.738 -0.015 0.000 1.101 701 Q HN 0.610 nan 8.270 nan 0.000 0.468 702 A N 0.441 123.223 122.820 -0.065 0.000 2.445 702 A HA 0.358 4.676 4.320 -0.002 0.000 0.242 702 A C -0.388 177.154 177.584 -0.070 0.000 1.075 702 A CA -0.151 51.836 52.037 -0.084 0.000 0.777 702 A CB 0.349 19.264 19.000 -0.141 0.000 1.013 702 A HN 0.436 nan 8.150 nan 0.000 0.493 703 L N 0.734 121.919 121.223 -0.062 0.000 2.352 703 L HA 0.574 4.912 4.340 -0.002 0.000 0.269 703 L C -0.577 176.260 176.870 -0.055 0.000 1.034 703 L CA -0.804 54.010 54.840 -0.044 0.000 0.806 703 L CB 1.521 43.562 42.059 -0.029 0.000 1.244 703 L HN 0.645 nan 8.230 nan 0.000 0.447 704 L N 2.521 123.722 121.223 -0.037 0.000 2.485 704 L HA 0.408 4.746 4.340 -0.002 0.000 0.260 704 L C -0.466 176.388 176.870 -0.026 0.000 0.998 704 L CA -0.187 54.630 54.840 -0.039 0.000 0.883 704 L CB 1.114 43.160 42.059 -0.022 0.000 1.196 704 L HN 0.457 nan 8.230 nan 0.000 0.443 705 R N 4.631 125.107 120.500 -0.039 0.000 2.267 705 R HA 0.496 4.834 4.340 -0.002 0.000 0.319 705 R C -0.614 175.673 176.300 -0.021 0.000 1.067 705 R CA -0.485 55.603 56.100 -0.020 0.000 0.936 705 R CB 0.548 30.832 30.300 -0.027 0.000 1.006 705 R HN 0.551 nan 8.270 nan 0.000 0.452 706 I N 7.249 127.828 120.570 0.016 0.000 2.301 706 I HA 0.167 4.335 4.170 -0.002 0.000 0.292 706 I C -0.124 176.036 176.117 0.072 0.000 1.046 706 I CA -0.311 61.008 61.300 0.032 0.000 1.282 706 I CB 0.593 38.616 38.000 0.039 0.000 1.409 706 I HN 0.546 nan 8.210 nan 0.000 0.484 707 L N 7.061 128.338 121.223 0.090 0.000 2.309 707 L HA 0.432 4.770 4.340 -0.002 0.000 0.282 707 L C 0.669 177.686 176.870 0.246 0.000 1.036 707 L CA -0.882 54.079 54.840 0.201 0.000 0.806 707 L CB 1.237 43.412 42.059 0.194 0.000 1.220 707 L HN 0.559 nan 8.230 nan 0.000 0.429 708 K N 1.677 122.189 120.400 0.187 0.000 2.258 708 K HA 0.128 4.447 4.320 -0.002 0.000 0.264 708 K C 0.389 176.930 176.600 -0.099 0.000 1.007 708 K CA -0.491 55.839 56.287 0.072 0.000 0.941 708 K CB 1.406 33.927 32.500 0.035 0.000 0.966 708 K HN 0.611 nan 8.250 nan 0.000 0.480 709 E N 1.192 121.250 120.200 -0.237 0.000 2.204 709 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 709 E C 1.074 177.281 176.600 -0.654 0.000 0.990 709 E CA 1.349 57.370 56.400 -0.632 0.000 0.821 709 E CB 0.052 29.607 29.700 -0.242 0.000 0.750 709 E HN 0.758 nan 8.360 nan 0.000 0.477 710 T N 0.656 115.027 114.554 -0.304 0.000 2.759 710 T HA -0.162 4.186 4.350 -0.002 0.000 0.269 710 T C 1.454 176.049 174.700 -0.175 0.000 1.042 710 T CA 1.191 63.179 62.100 -0.186 0.000 1.140 710 T CB -0.127 68.690 68.868 -0.085 0.000 0.864 710 T HN 0.264 nan 8.240 nan 0.000 0.455 711 E N -0.049 120.063 120.200 -0.146 0.000 2.268 711 E HA -0.016 4.332 4.350 -0.002 0.000 0.195 711 E C -0.046 176.716 176.600 0.270 0.000 0.995 711 E CA 0.593 57.058 56.400 0.109 0.000 0.836 711 E CB 0.053 30.007 29.700 0.423 0.000 0.763 711 E HN 0.628 nan 8.360 nan 0.000 0.491 712 F N -0.989 119.116 119.950 0.258 0.000 2.588 712 F HA 0.558 5.084 4.527 -0.002 0.000 0.314 712 F C -0.547 175.338 175.800 0.142 0.000 1.069 712 F CA -1.497 56.653 58.000 0.249 0.000 0.931 712 F CB 1.093 40.247 39.000 0.257 0.000 1.260 712 F HN -0.458 nan 8.300 nan 0.000 0.465 713 K N 2.383 122.986 120.400 0.340 0.000 2.292 713 K HA 0.446 4.764 4.320 -0.002 0.000 0.257 713 K C -1.231 175.498 176.600 0.215 0.000 0.940 713 K CA -0.760 55.651 56.287 0.206 0.000 0.811 713 K CB 1.435 34.005 32.500 0.117 0.000 1.120 713 K HN 0.835 nan 8.250 nan 0.000 0.428 714 K N 4.187 124.684 120.400 0.163 0.000 2.234 714 K HA 0.237 4.556 4.320 -0.002 0.000 0.282 714 K C 0.525 177.143 176.600 0.030 0.000 1.039 714 K CA -0.183 56.169 56.287 0.108 0.000 0.928 714 K CB 1.231 33.750 32.500 0.032 0.000 1.039 714 K HN 0.526 nan 8.250 nan 0.000 0.470 715 I N 1.882 122.475 120.570 0.038 0.000 2.900 715 I HA -0.047 4.121 4.170 -0.002 0.000 0.251 715 I C 0.291 176.397 176.117 -0.018 0.000 1.102 715 I CA 0.520 61.828 61.300 0.014 0.000 1.457 715 I CB 0.388 38.409 38.000 0.034 0.000 1.285 715 I HN 0.573 nan 8.210 nan 0.000 0.459 716 K N -0.162 120.239 120.400 0.002 0.000 2.532 716 K HA 0.502 4.820 4.320 -0.002 0.000 0.265 716 K C -1.141 175.480 176.600 0.035 0.000 0.948 716 K CA -0.792 55.492 56.287 -0.005 0.000 0.842 716 K CB 2.221 34.738 32.500 0.027 0.000 1.392 716 K HN -0.256 nan 8.250 nan 0.000 0.436 717 V N 2.932 122.862 119.914 0.027 0.000 2.585 717 V HA -0.007 4.112 4.120 -0.002 0.000 0.296 717 V C 0.584 176.761 176.094 0.140 0.000 1.035 717 V CA -0.151 62.239 62.300 0.151 0.000 1.084 717 V CB 0.850 32.755 31.823 0.136 0.000 0.953 717 V HN 0.709 nan 8.190 nan 0.000 0.483 718 L N 4.071 125.395 121.223 0.169 0.000 2.640 718 L HA 0.599 4.938 4.340 -0.002 0.000 0.230 718 L C 0.764 177.680 176.870 0.077 0.000 1.123 718 L CA 1.119 56.029 54.840 0.116 0.000 0.900 718 L CB -0.072 42.062 42.059 0.124 0.000 1.146 718 L HN 0.958 nan 8.230 nan 0.000 0.484 719 G N -1.150 107.696 108.800 0.077 0.000 2.462 719 G HA2 0.127 4.085 3.960 -0.002 0.000 0.424 719 G HA3 0.127 4.085 3.960 -0.002 0.000 0.424 719 G C -1.209 173.693 174.900 0.002 0.000 1.573 719 G CA -0.323 44.798 45.100 0.035 0.000 0.913 719 G HN 0.023 nan 8.290 nan 0.000 0.672 720 S N 0.133 115.833 115.700 0.000 0.000 2.509 720 S HA 0.976 5.445 4.470 -0.002 0.000 0.297 720 S C 0.743 175.307 174.600 -0.060 0.000 1.118 720 S CA 0.957 59.138 58.200 -0.031 0.000 1.074 720 S CB 1.472 64.673 63.200 0.002 0.000 1.038 720 S HN 2.213 nan 8.310 nan 0.000 0.498 721 G N 1.567 110.307 108.800 -0.100 0.000 2.529 721 G HA2 0.515 4.474 3.960 -0.002 0.000 0.238 721 G HA3 0.515 4.474 3.960 -0.002 0.000 0.238 721 G C 0.532 175.305 174.900 -0.213 0.000 1.207 721 G CA 0.138 45.148 45.100 -0.150 0.000 0.928 721 G HN 0.910 nan 8.290 nan 0.000 0.495 722 A N -0.744 121.843 122.820 -0.388 0.000 1.972 722 A HA 0.279 4.598 4.320 -0.002 0.000 0.219 722 A C 1.103 178.450 177.584 -0.395 0.000 1.169 722 A CA 1.607 53.354 52.037 -0.485 0.000 0.635 722 A CB -0.497 18.064 19.000 -0.732 0.000 0.810 722 A HN 0.576 nan 8.150 nan 0.000 0.446 723 F N 0.065 119.977 119.950 -0.063 0.000 2.923 723 F HA 0.523 5.049 4.527 -0.002 0.000 0.314 723 F C 1.140 176.855 175.800 -0.142 0.000 1.196 723 F CA -0.615 57.326 58.000 -0.099 0.000 1.320 723 F CB -0.576 38.353 39.000 -0.119 0.000 0.953 723 F HN 0.375 nan 8.300 nan 0.000 0.505 724 G N 0.156 108.940 108.800 -0.027 0.000 2.730 724 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.686 724 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.686 724 G C -0.448 174.351 174.900 -0.168 0.000 1.343 724 G CA -1.118 43.912 45.100 -0.116 0.000 0.826 724 G HN 0.127 nan 8.290 nan 0.000 0.582 725 T N 0.958 115.379 114.554 -0.223 0.000 2.729 725 T HA 0.494 4.843 4.350 -0.002 0.000 0.296 725 T C 0.540 174.947 174.700 -0.489 0.000 0.928 725 T CA -0.133 61.801 62.100 -0.277 0.000 1.045 725 T CB 1.121 69.841 68.868 -0.246 0.000 0.902 725 T HN 1.043 nan 8.240 nan 0.000 0.500 726 V N 5.302 125.008 119.914 -0.346 0.000 2.370 726 V HA 0.432 4.551 4.120 -0.002 0.000 0.283 726 V C -0.591 175.438 176.094 -0.109 0.000 1.023 726 V CA -1.086 61.008 62.300 -0.342 0.000 0.857 726 V CB 0.324 32.017 31.823 -0.217 0.000 0.985 726 V HN 0.812 nan 8.190 nan 0.000 0.443 727 Y N 2.311 122.588 120.300 -0.038 0.000 2.496 727 Y HA 0.526 5.074 4.550 -0.003 0.000 0.331 727 Y C 0.445 176.372 175.900 0.046 0.000 1.140 727 Y CA -1.104 57.002 58.100 0.011 0.000 1.166 727 Y CB 1.947 40.416 38.460 0.016 0.000 1.249 727 Y HN 0.445 nan 8.280 nan 0.000 0.479 728 K N 0.979 121.526 120.400 0.245 0.000 2.130 728 K HA 0.673 4.992 4.320 -0.002 0.000 0.268 728 K C -0.468 176.235 176.600 0.172 0.000 0.983 728 K CA -0.279 56.123 56.287 0.191 0.000 0.893 728 K CB 1.185 33.789 32.500 0.173 0.000 1.066 728 K HN 0.941 nan 8.250 nan 0.000 0.450 729 G N 2.291 111.188 108.800 0.162 0.000 2.663 729 G HA2 0.518 4.477 3.960 -0.002 0.000 0.299 729 G HA3 0.518 4.477 3.960 -0.002 0.000 0.299 729 G C -1.871 173.128 174.900 0.164 0.000 1.372 729 G CA -0.819 44.376 45.100 0.158 0.000 0.781 729 G HN 0.511 nan 8.290 nan 0.000 0.491 730 L N -0.679 120.662 121.223 0.196 0.000 2.370 730 L HA 0.688 5.027 4.340 -0.002 0.000 0.266 730 L C -1.499 175.582 176.870 0.351 0.000 1.002 730 L CA -0.732 54.237 54.840 0.215 0.000 0.818 730 L CB 2.887 45.032 42.059 0.143 0.000 1.325 730 L HN 0.625 nan 8.230 nan 0.000 0.418 731 W N 5.218 126.585 121.300 0.111 0.000 2.499 731 W HA 0.578 5.236 4.660 -0.002 0.000 0.320 731 W C -1.247 175.331 176.519 0.100 0.000 1.010 731 W CA -1.025 56.409 57.345 0.147 0.000 1.267 731 W CB 1.078 30.603 29.460 0.109 0.000 1.316 731 W HN 0.141 nan 8.180 nan 0.000 0.431 732 I N 7.813 128.308 120.570 -0.125 0.000 2.306 732 I HA 0.317 4.485 4.170 -0.002 0.000 0.288 732 I C -2.328 173.482 176.117 -0.512 0.000 1.036 732 I CA -2.135 58.984 61.300 -0.301 0.000 1.221 732 I CB 0.887 38.822 38.000 -0.108 0.000 1.385 732 I HN 0.202 nan 8.210 nan 0.000 0.472 733 P HA 0.174 nan 4.420 nan 0.000 0.295 733 P C 0.394 177.540 177.300 -0.257 0.000 1.354 733 P CA 0.255 62.974 63.100 -0.634 0.000 0.814 733 P CB 1.568 32.653 31.700 -1.025 0.000 0.935 734 E N 3.889 124.024 120.200 -0.107 0.000 3.259 734 E HA -0.220 4.129 4.350 -0.002 0.000 0.332 734 E C -0.544 176.012 176.600 -0.074 0.000 1.477 734 E CA 1.793 58.160 56.400 -0.055 0.000 1.742 734 E CB -1.745 27.942 29.700 -0.022 0.000 1.842 734 E HN 0.471 nan 8.360 nan 0.000 0.499 735 G N 2.078 110.842 108.800 -0.061 0.000 2.741 735 G HA2 0.512 4.470 3.960 -0.002 0.000 0.336 735 G HA3 0.512 4.470 3.960 -0.002 0.000 0.336 735 G C -0.579 174.280 174.900 -0.068 0.000 1.022 735 G CA -0.004 45.062 45.100 -0.056 0.000 1.193 735 G HN 0.306 nan 8.290 nan 0.000 0.455 736 E N 1.353 121.500 120.200 -0.088 0.000 2.390 736 E HA 0.174 4.523 4.350 -0.002 0.000 0.280 736 E C 0.178 176.727 176.600 -0.085 0.000 0.992 736 E CA -0.765 55.582 56.400 -0.088 0.000 0.790 736 E CB 1.957 31.583 29.700 -0.122 0.000 1.248 736 E HN 0.283 nan 8.360 nan 0.000 0.447 737 K N 0.023 120.384 120.400 -0.064 0.000 2.057 737 K HA -0.013 4.306 4.320 -0.002 0.000 0.207 737 K C 1.197 177.759 176.600 -0.063 0.000 1.049 737 K CA 0.682 56.938 56.287 -0.051 0.000 0.931 737 K CB 0.069 32.548 32.500 -0.034 0.000 0.714 737 K HN 0.207 nan 8.250 nan 0.000 0.440 738 V N 3.367 123.233 119.914 -0.079 0.000 2.720 738 V HA -0.096 4.023 4.120 -0.002 0.000 0.307 738 V C -0.197 175.827 176.094 -0.116 0.000 1.071 738 V CA 0.406 62.654 62.300 -0.087 0.000 1.199 738 V CB 0.121 31.884 31.823 -0.100 0.000 0.900 738 V HN 0.256 nan 8.190 nan 0.000 0.494 739 K N 7.465 127.826 120.400 -0.064 0.000 2.413 739 K HA 0.600 4.919 4.320 -0.002 0.000 0.257 739 K C -1.319 175.288 176.600 0.011 0.000 0.946 739 K CA -0.798 55.464 56.287 -0.040 0.000 0.823 739 K CB 1.918 34.416 32.500 -0.002 0.000 1.109 739 K HN 0.501 nan 8.250 nan 0.000 0.427 740 I N 4.365 124.971 120.570 0.059 0.000 2.378 740 I HA 0.314 4.482 4.170 -0.002 0.000 0.291 740 I C -2.197 174.039 176.117 0.197 0.000 0.992 740 I CA -2.602 58.782 61.300 0.140 0.000 1.154 740 I CB 1.953 40.104 38.000 0.253 0.000 1.315 740 I HN 0.515 nan 8.210 nan 0.000 0.448 741 P HA 0.246 nan 4.420 nan 0.000 0.275 741 P C -0.722 176.675 177.300 0.162 0.000 1.228 741 P CA 0.034 63.236 63.100 0.169 0.000 0.786 741 P CB 1.782 33.605 31.700 0.205 0.000 0.927 742 V N -1.489 118.516 119.914 0.151 0.000 3.203 742 V HA 0.940 5.059 4.120 -0.002 0.000 0.305 742 V C -1.576 174.577 176.094 0.099 0.000 1.361 742 V CA -1.405 60.945 62.300 0.083 0.000 1.066 742 V CB 1.461 33.301 31.823 0.029 0.000 1.085 742 V HN 0.682 nan 8.190 nan 0.000 0.456 743 A N 1.436 124.304 122.820 0.080 0.000 2.356 743 A HA 0.938 5.256 4.320 -0.002 0.000 0.310 743 A C -0.968 176.721 177.584 0.176 0.000 1.075 743 A CA -0.601 51.542 52.037 0.175 0.000 0.746 743 A CB 1.012 20.182 19.000 0.283 0.000 1.221 743 A HN 0.966 nan 8.150 nan 0.000 0.443 744 I N 1.591 122.204 120.570 0.072 0.000 2.493 744 I HA 0.498 4.666 4.170 -0.002 0.000 0.298 744 I C 0.125 176.081 176.117 -0.268 0.000 0.998 744 I CA -0.365 60.897 61.300 -0.063 0.000 1.137 744 I CB 2.080 40.056 38.000 -0.040 0.000 1.310 744 I HN 0.687 nan 8.210 nan 0.000 0.445 745 K N 5.727 125.908 120.400 -0.364 0.000 2.385 745 K HA 0.670 4.989 4.320 -0.002 0.000 0.248 745 K C -1.485 174.891 176.600 -0.375 0.000 0.955 745 K CA -0.497 55.451 56.287 -0.564 0.000 0.816 745 K CB 2.131 34.070 32.500 -0.936 0.000 1.250 745 K HN 0.795 nan 8.250 nan 0.000 0.434 746 E N 4.105 124.079 120.200 -0.377 0.000 2.381 746 E HA 0.194 4.542 4.350 -0.002 0.000 0.286 746 E C -1.139 175.339 176.600 -0.204 0.000 0.960 746 E CA -0.847 55.413 56.400 -0.233 0.000 0.793 746 E CB 0.862 30.457 29.700 -0.176 0.000 1.225 746 E HN 0.381 nan 8.360 nan 0.000 0.420 747 L N 2.400 123.546 121.223 -0.128 0.000 2.483 747 L HA 0.249 4.587 4.340 -0.002 0.000 0.275 747 L C 1.905 178.729 176.870 -0.076 0.000 1.220 747 L CA -0.318 54.466 54.840 -0.093 0.000 0.833 747 L CB 0.169 42.197 42.059 -0.052 0.000 1.102 747 L HN 0.664 nan 8.230 nan 0.000 0.490 748 R N 0.346 120.809 120.500 -0.062 0.000 2.092 748 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 748 R C 0.310 176.595 176.300 -0.024 0.000 1.119 748 R CA 0.749 56.824 56.100 -0.042 0.000 0.970 748 R CB 0.052 30.327 30.300 -0.041 0.000 0.864 748 R HN 0.637 nan 8.270 nan 0.000 0.440 749 E N 0.117 120.304 120.200 -0.021 0.000 2.418 749 E HA 0.087 4.435 4.350 -0.002 0.000 0.261 749 E C -0.515 176.079 176.600 -0.009 0.000 1.070 749 E CA -0.266 56.128 56.400 -0.011 0.000 0.931 749 E CB 0.718 30.415 29.700 -0.006 0.000 0.954 749 E HN 0.260 nan 8.360 nan 0.000 0.439 750 A N 2.354 125.172 122.820 -0.004 0.000 2.425 750 A HA 0.126 4.444 4.320 -0.002 0.000 0.242 750 A C 0.021 177.604 177.584 -0.001 0.000 1.077 750 A CA -0.440 51.596 52.037 -0.001 0.000 0.781 750 A CB 0.263 19.263 19.000 0.000 0.000 1.020 750 A HN 0.594 nan 8.150 nan 0.000 0.494 751 T N 2.344 116.899 114.554 0.001 0.000 2.867 751 T HA 0.439 4.788 4.350 -0.002 0.000 0.297 751 T C 0.260 174.961 174.700 0.001 0.000 0.989 751 T CA 0.760 62.861 62.100 0.001 0.000 1.159 751 T CB -0.349 68.522 68.868 0.005 0.000 0.928 751 T HN 0.922 nan 8.240 nan 0.000 0.538 752 S N 2.848 118.549 115.700 0.001 0.000 2.587 752 S HA 0.418 4.886 4.470 -0.002 0.000 0.269 752 S C -2.576 172.024 174.600 0.001 0.000 1.154 752 S CA -1.369 56.831 58.200 0.001 0.000 0.824 752 S CB 1.473 64.673 63.200 0.001 0.000 1.118 752 S HN 0.251 nan 8.310 nan 0.000 0.462 753 P HA -0.021 nan 4.420 nan 0.000 0.215 753 P C 1.147 178.447 177.300 0.000 0.000 1.157 753 P CA 1.271 64.371 63.100 0.000 0.000 0.868 753 P CB 0.109 31.809 31.700 -0.000 0.000 0.788 754 K N -0.700 119.700 120.400 0.001 0.000 2.057 754 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 754 K C 2.108 178.712 176.600 0.005 0.000 1.050 754 K CA 1.398 57.687 56.287 0.004 0.000 0.935 754 K CB -0.607 31.896 32.500 0.005 0.000 0.715 754 K HN 0.016 nan 8.250 nan 0.000 0.439 755 A N 1.927 124.749 122.820 0.004 0.000 1.858 755 A HA -0.231 4.087 4.320 -0.002 0.000 0.216 755 A C 1.757 179.340 177.584 -0.003 0.000 1.190 755 A CA 1.899 53.936 52.037 0.001 0.000 0.617 755 A CB -0.874 18.125 19.000 -0.002 0.000 0.827 755 A HN 0.387 nan 8.150 nan 0.000 0.443 756 N N -0.782 117.917 118.700 -0.003 0.000 2.192 756 N HA -0.188 4.550 4.740 -0.002 0.000 0.188 756 N C 1.932 177.440 175.510 -0.003 0.000 1.013 756 N CA 1.343 54.391 53.050 -0.003 0.000 0.863 756 N CB -0.106 38.381 38.487 -0.001 0.000 0.990 756 N HN 0.463 nan 8.380 nan 0.000 0.430 757 K N 1.451 121.849 120.400 -0.003 0.000 2.025 757 K HA -0.140 4.178 4.320 -0.002 0.000 0.207 757 K C 1.582 178.178 176.600 -0.005 0.000 1.049 757 K CA 1.239 57.523 56.287 -0.006 0.000 0.933 757 K CB 0.081 32.578 32.500 -0.006 0.000 0.714 757 K HN 0.300 nan 8.250 nan 0.000 0.438 758 E N 0.629 120.829 120.200 0.000 0.000 2.051 758 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 758 E C 2.078 178.675 176.600 -0.006 0.000 0.991 758 E CA 1.004 57.404 56.400 0.001 0.000 0.799 758 E CB -0.290 29.418 29.700 0.014 0.000 0.748 758 E HN 0.190 nan 8.360 nan 0.000 0.449 759 I N 1.296 121.860 120.570 -0.010 0.000 2.248 759 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 759 I C 2.035 178.149 176.117 -0.004 0.000 1.107 759 I CA 1.392 62.682 61.300 -0.017 0.000 1.373 759 I CB -0.010 37.975 38.000 -0.025 0.000 1.055 759 I HN 0.069 nan 8.210 nan 0.000 0.418 760 L N -0.627 120.598 121.223 0.003 0.000 2.209 760 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 760 L C 1.975 178.867 176.870 0.036 0.000 1.094 760 L CA 0.660 55.511 54.840 0.017 0.000 0.790 760 L CB -0.641 41.425 42.059 0.013 0.000 0.932 760 L HN 0.152 nan 8.230 nan 0.000 0.447 761 D N 0.177 120.585 120.400 0.013 0.000 2.123 761 D HA -0.252 4.386 4.640 -0.002 0.000 0.196 761 D C 1.964 178.297 176.300 0.054 0.000 0.992 761 D CA 1.207 55.216 54.000 0.014 0.000 0.833 761 D CB 0.067 40.855 40.800 -0.021 0.000 0.954 761 D HN 0.331 nan 8.370 nan 0.000 0.455 762 E N 0.189 120.401 120.200 0.020 0.000 2.110 762 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 762 E C 1.943 178.562 176.600 0.032 0.000 0.988 762 E CA 1.116 57.522 56.400 0.010 0.000 0.804 762 E CB -0.001 29.695 29.700 -0.007 0.000 0.745 762 E HN 0.203 nan 8.360 nan 0.000 0.458 763 A N 0.007 122.852 122.820 0.041 0.000 1.930 763 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 763 A C 2.027 179.637 177.584 0.045 0.000 1.175 763 A CA 1.390 53.444 52.037 0.030 0.000 0.627 763 A CB -0.862 18.153 19.000 0.024 0.000 0.815 763 A HN 0.570 nan 8.150 nan 0.000 0.443 764 Y N 0.726 121.005 120.300 -0.034 0.000 2.145 764 Y HA -0.188 4.361 4.550 -0.003 0.000 0.286 764 Y C 2.352 178.230 175.900 -0.036 0.000 1.145 764 Y CA 1.974 60.055 58.100 -0.032 0.000 1.148 764 Y CB -0.342 38.102 38.460 -0.027 0.000 0.981 764 Y HN 0.071 nan 8.280 nan 0.000 0.507 765 V N 0.839 120.850 119.914 0.162 0.000 2.252 765 V HA -0.433 3.686 4.120 -0.002 0.000 0.249 765 V C 2.433 178.493 176.094 -0.056 0.000 1.056 765 V CA 2.517 64.844 62.300 0.046 0.000 1.022 765 V CB -0.772 31.068 31.823 0.029 0.000 0.641 765 V HN 0.490 nan 8.190 nan 0.000 0.445 766 M N -0.254 119.310 119.600 -0.059 0.000 2.159 766 M HA -0.136 4.342 4.480 -0.002 0.000 0.263 766 M C 2.299 178.529 176.300 -0.117 0.000 1.063 766 M CA 2.071 57.315 55.300 -0.093 0.000 1.110 766 M CB -0.637 31.905 32.600 -0.097 0.000 1.374 766 M HN 0.441 nan 8.290 nan 0.000 0.411 767 A N -0.618 122.119 122.820 -0.138 0.000 2.067 767 A HA -0.016 4.302 4.320 -0.002 0.000 0.217 767 A C 2.134 179.615 177.584 -0.171 0.000 1.156 767 A CA 1.199 53.143 52.037 -0.154 0.000 0.683 767 A CB -0.402 18.503 19.000 -0.158 0.000 0.808 767 A HN 0.415 nan 8.150 nan 0.000 0.455 768 S N -0.423 115.149 115.700 -0.214 0.000 2.603 768 S HA 0.102 4.571 4.470 -0.002 0.000 0.220 768 S C 0.422 174.994 174.600 -0.046 0.000 0.967 768 S CA 0.018 58.108 58.200 -0.183 0.000 0.920 768 S CB -0.046 62.993 63.200 -0.267 0.000 0.773 768 S HN 0.200 nan 8.310 nan 0.000 0.529 769 V N 3.350 123.249 119.914 -0.025 0.000 2.338 769 V HA 0.221 4.340 4.120 -0.002 0.000 0.255 769 V C -0.338 175.754 176.094 -0.003 0.000 1.082 769 V CA -0.365 61.986 62.300 0.086 0.000 0.951 769 V CB 0.562 32.417 31.823 0.054 0.000 1.102 769 V HN 0.140 nan 8.190 nan 0.000 0.489 770 D N 5.176 125.591 120.400 0.025 0.000 2.414 770 D HA 0.378 5.016 4.640 -0.002 0.000 0.232 770 D C -0.631 175.396 176.300 -0.455 0.000 1.070 770 D CA -0.012 53.901 54.000 -0.144 0.000 0.839 770 D CB 0.836 41.600 40.800 -0.061 0.000 1.079 770 D HN 0.545 nan 8.370 nan 0.000 0.521 771 N N 3.727 122.124 118.700 -0.505 0.000 2.555 771 N HA 0.167 4.906 4.740 -0.002 0.000 0.265 771 N C -2.502 172.804 175.510 -0.340 0.000 1.135 771 N CA -1.177 51.509 53.050 -0.606 0.000 0.925 771 N CB 2.288 40.136 38.487 -1.065 0.000 1.662 771 N HN -0.041 nan 8.380 nan 0.000 0.489 772 P HA 0.098 nan 4.420 nan 0.000 0.230 772 P C -0.167 176.924 177.300 -0.348 0.000 1.158 772 P CA 1.234 64.181 63.100 -0.255 0.000 0.769 772 P CB 0.092 31.599 31.700 -0.321 0.000 0.807 773 H N -2.268 116.747 119.070 -0.092 0.000 2.662 773 H HA 0.319 4.873 4.556 -0.002 0.000 0.268 773 H C -0.552 174.670 175.328 -0.177 0.000 1.152 773 H CA -0.305 55.659 56.048 -0.139 0.000 1.072 773 H CB 0.637 30.358 29.762 -0.069 0.000 1.660 773 H HN -0.169 nan 8.280 nan 0.000 0.584 774 V N 1.092 120.929 119.914 -0.127 0.000 2.482 774 V HA 0.101 4.220 4.120 -0.002 0.000 0.295 774 V C 0.213 176.208 176.094 -0.166 0.000 1.026 774 V CA -1.077 61.148 62.300 -0.125 0.000 0.856 774 V CB 1.277 33.031 31.823 -0.114 0.000 1.001 774 V HN 0.418 nan 8.190 nan 0.000 0.424 775 C N 5.467 124.664 119.300 -0.172 0.000 2.550 775 C HA 0.164 4.623 4.460 -0.002 0.000 0.406 775 C C 1.164 176.032 174.990 -0.204 0.000 1.366 775 C CA -0.074 58.822 59.018 -0.204 0.000 1.712 775 C CB -0.789 26.805 27.740 -0.242 0.000 2.613 775 C HN 0.986 nan 8.230 nan 0.000 0.608 776 R N 2.495 122.879 120.500 -0.193 0.000 2.668 776 R HA 0.747 5.085 4.340 -0.002 0.000 0.279 776 R C -1.041 175.140 176.300 -0.198 0.000 0.976 776 R CA -0.935 55.059 56.100 -0.177 0.000 0.978 776 R CB 0.776 30.991 30.300 -0.142 0.000 1.133 776 R HN 0.534 nan 8.270 nan 0.000 0.484 777 L N 3.254 124.366 121.223 -0.185 0.000 2.283 777 L HA 0.185 4.524 4.340 -0.002 0.000 0.287 777 L C 0.469 177.227 176.870 -0.187 0.000 1.073 777 L CA -0.090 54.632 54.840 -0.196 0.000 0.822 777 L CB 0.745 42.706 42.059 -0.163 0.000 1.186 777 L HN 0.801 nan 8.230 nan 0.000 0.436 778 L N 5.049 126.130 121.223 -0.237 0.000 2.313 778 L HA 0.356 4.694 4.340 -0.002 0.000 0.214 778 L C 1.141 177.822 176.870 -0.315 0.000 1.119 778 L CA 0.565 55.239 54.840 -0.277 0.000 0.809 778 L CB -0.778 41.036 42.059 -0.408 0.000 0.933 778 L HN 0.858 nan 8.230 nan 0.000 0.449 779 G N 0.080 108.699 108.800 -0.302 0.000 2.315 779 G HA2 0.410 4.369 3.960 -0.002 0.000 0.294 779 G HA3 0.410 4.369 3.960 -0.002 0.000 0.294 779 G C -1.784 172.991 174.900 -0.209 0.000 1.300 779 G CA -0.452 44.504 45.100 -0.241 0.000 0.843 779 G HN 0.036 nan 8.290 nan 0.000 0.527 780 I N -3.072 117.418 120.570 -0.134 0.000 2.969 780 I HA 0.816 4.985 4.170 -0.002 0.000 0.307 780 I C -0.845 175.260 176.117 -0.019 0.000 1.149 780 I CA -1.229 60.017 61.300 -0.089 0.000 1.008 780 I CB 2.229 40.203 38.000 -0.044 0.000 1.232 780 I HN 0.733 nan 8.210 nan 0.000 0.435 781 C N 5.090 124.404 119.300 0.023 0.000 2.322 781 C HA 0.608 5.067 4.460 -0.002 0.000 0.324 781 C C -0.215 174.826 174.990 0.084 0.000 1.249 781 C CA -0.490 58.603 59.018 0.126 0.000 1.453 781 C CB 0.291 28.221 27.740 0.316 0.000 2.145 781 C HN 0.746 nan 8.230 nan 0.000 0.466 782 L N 7.113 128.378 121.223 0.069 0.000 2.282 782 L HA 0.432 4.770 4.340 -0.002 0.000 0.287 782 L C 0.796 177.696 176.870 0.050 0.000 1.075 782 L CA 0.363 55.231 54.840 0.048 0.000 0.839 782 L CB 0.673 42.754 42.059 0.036 0.000 1.219 782 L HN 0.902 nan 8.230 nan 0.000 0.434 783 T N -2.386 112.197 114.554 0.049 0.000 2.742 783 T HA 0.142 4.491 4.350 -0.002 0.000 0.282 783 T C 0.987 175.706 174.700 0.032 0.000 1.025 783 T CA -0.084 62.042 62.100 0.043 0.000 1.020 783 T CB 1.488 70.390 68.868 0.057 0.000 1.317 783 T HN 0.217 nan 8.240 nan 0.000 0.538 784 S N 0.471 116.187 115.700 0.028 0.000 2.407 784 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 784 S C 0.968 175.581 174.600 0.020 0.000 1.036 784 S CA 1.663 59.876 58.200 0.021 0.000 1.013 784 S CB -1.227 61.985 63.200 0.019 0.000 0.820 784 S HN 1.189 nan 8.310 nan 0.000 0.476 785 T N 0.461 115.031 114.554 0.027 0.000 2.809 785 T HA 0.659 5.007 4.350 -0.002 0.000 0.296 785 T C -0.318 174.395 174.700 0.023 0.000 1.015 785 T CA -0.867 61.245 62.100 0.020 0.000 0.954 785 T CB 1.244 70.126 68.868 0.023 0.000 0.950 785 T HN 0.013 nan 8.240 nan 0.000 0.450 786 V N 4.421 124.341 119.914 0.009 0.000 2.928 786 V HA 0.116 4.235 4.120 -0.002 0.000 0.307 786 V C 0.443 176.531 176.094 -0.010 0.000 1.105 786 V CA 0.251 62.555 62.300 0.006 0.000 1.223 786 V CB 0.117 31.936 31.823 -0.005 0.000 0.930 786 V HN 0.929 nan 8.190 nan 0.000 0.499 787 Q N 4.316 124.111 119.800 -0.009 0.000 2.305 787 Q HA 0.602 4.941 4.340 -0.002 0.000 0.271 787 Q C -1.467 174.482 176.000 -0.084 0.000 1.046 787 Q CA -0.809 54.963 55.803 -0.051 0.000 0.798 787 Q CB 2.501 31.235 28.738 -0.008 0.000 1.286 787 Q HN 0.535 nan 8.270 nan 0.000 0.435 788 L N 2.643 123.810 121.223 -0.093 0.000 2.307 788 L HA 0.477 4.815 4.340 -0.002 0.000 0.282 788 L C -0.578 176.261 176.870 -0.052 0.000 1.051 788 L CA -0.791 54.026 54.840 -0.037 0.000 0.804 788 L CB 0.872 42.985 42.059 0.090 0.000 1.197 788 L HN 0.526 nan 8.230 nan 0.000 0.431 789 I N 4.074 124.555 120.570 -0.149 0.000 2.390 789 I HA 0.321 4.490 4.170 -0.002 0.000 0.283 789 I C 0.057 176.052 176.117 -0.204 0.000 1.016 789 I CA 0.093 61.250 61.300 -0.238 0.000 1.151 789 I CB 1.367 39.048 38.000 -0.532 0.000 1.293 789 I HN 0.571 nan 8.210 nan 0.000 0.458 790 M N 6.147 125.661 119.600 -0.143 0.000 2.342 790 M HA 0.448 4.926 4.480 -0.002 0.000 0.332 790 M C -0.212 175.960 176.300 -0.212 0.000 1.166 790 M CA -0.514 54.598 55.300 -0.315 0.000 1.086 790 M CB 1.255 33.409 32.600 -0.743 0.000 1.541 790 M HN 0.688 nan 8.290 nan 0.000 0.462 791 Q N 1.952 121.630 119.800 -0.204 0.000 2.354 791 Q HA 0.501 4.840 4.340 -0.002 0.000 0.244 791 Q C -1.598 174.334 176.000 -0.113 0.000 0.969 791 Q CA -0.685 55.046 55.803 -0.121 0.000 0.885 791 Q CB 1.205 29.875 28.738 -0.113 0.000 1.241 791 Q HN 0.616 nan 8.270 nan 0.000 0.461 792 L N 1.117 122.311 121.223 -0.048 0.000 2.271 792 L HA 0.552 4.891 4.340 -0.002 0.000 0.265 792 L C -0.450 176.370 176.870 -0.084 0.000 1.013 792 L CA -1.054 53.753 54.840 -0.056 0.000 0.820 792 L CB 2.257 44.352 42.059 0.060 0.000 1.352 792 L HN 0.818 nan 8.230 nan 0.000 0.443 793 M N 2.475 121.979 119.600 -0.159 0.000 2.528 793 M HA 0.365 4.843 4.480 -0.002 0.000 0.318 793 M C -1.541 174.645 176.300 -0.189 0.000 1.195 793 M CA -2.346 52.824 55.300 -0.216 0.000 1.000 793 M CB 1.136 33.570 32.600 -0.277 0.000 1.615 793 M HN 0.323 nan 8.290 nan 0.000 0.469 794 P HA -0.142 nan 4.420 nan 0.000 0.214 794 P C 0.266 177.371 177.300 -0.324 0.000 1.163 794 P CA 1.674 64.476 63.100 -0.495 0.000 0.889 794 P CB -0.085 30.988 31.700 -1.044 0.000 0.790 795 F N -0.106 119.734 119.950 -0.184 0.000 2.406 795 F HA 0.480 5.006 4.527 -0.003 0.000 0.327 795 F C 1.968 177.678 175.800 -0.150 0.000 1.153 795 F CA -0.645 57.347 58.000 -0.014 0.000 1.218 795 F CB -0.990 37.997 39.000 -0.022 0.000 1.215 795 F HN -0.056 nan 8.300 nan 0.000 0.570 796 G N -0.384 108.410 108.800 -0.010 0.000 3.086 796 G HA2 0.291 4.249 3.960 -0.002 0.000 0.159 796 G HA3 0.291 4.249 3.960 -0.002 0.000 0.159 796 G C -0.470 174.133 174.900 -0.494 0.000 1.654 796 G CA -0.049 44.525 45.100 -0.876 0.000 1.078 796 G HN 1.004 nan 8.290 nan 0.000 0.558 797 C N -1.017 118.060 119.300 -0.372 0.000 2.520 797 C HA 0.568 5.026 4.460 -0.002 0.000 0.376 797 C C 1.939 176.853 174.990 -0.126 0.000 1.268 797 C CA -0.757 58.124 59.018 -0.228 0.000 2.414 797 C CB 0.776 28.418 27.740 -0.162 0.000 2.521 797 C HN 0.521 nan 8.230 nan 0.000 0.618 798 L N 1.481 122.584 121.223 -0.201 0.000 2.083 798 L HA -0.017 4.321 4.340 -0.002 0.000 0.209 798 L C 2.118 178.966 176.870 -0.036 0.000 1.083 798 L CA 1.734 56.426 54.840 -0.247 0.000 0.752 798 L CB -1.248 40.573 42.059 -0.397 0.000 0.899 798 L HN 0.925 nan 8.230 nan 0.000 0.433 799 L N -0.741 120.478 121.223 -0.006 0.000 2.017 799 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 799 L C 2.023 178.967 176.870 0.123 0.000 1.073 799 L CA 1.939 56.822 54.840 0.073 0.000 0.745 799 L CB -0.874 41.230 42.059 0.074 0.000 0.894 799 L HN 0.255 nan 8.230 nan 0.000 0.432 800 D N -1.502 118.968 120.400 0.117 0.000 2.144 800 D HA -0.232 4.407 4.640 -0.002 0.000 0.200 800 D C 1.986 178.392 176.300 0.177 0.000 0.978 800 D CA 1.619 55.700 54.000 0.135 0.000 0.833 800 D CB -0.316 40.566 40.800 0.137 0.000 0.961 800 D HN 0.531 nan 8.370 nan 0.000 0.470 801 Y N 1.322 121.669 120.300 0.077 0.000 2.181 801 Y HA -0.207 4.341 4.550 -0.003 0.000 0.288 801 Y C 2.236 178.293 175.900 0.262 0.000 1.146 801 Y CA 1.167 59.365 58.100 0.164 0.000 1.164 801 Y CB -0.198 38.293 38.460 0.051 0.000 0.982 801 Y HN -0.232 nan 8.280 nan 0.000 0.515 802 V N 0.813 120.992 119.914 0.442 0.000 2.427 802 V HA -0.285 3.833 4.120 -0.002 0.000 0.248 802 V C 2.358 178.626 176.094 0.290 0.000 1.051 802 V CA 2.132 64.690 62.300 0.430 0.000 1.048 802 V CB -0.480 31.573 31.823 0.384 0.000 0.666 802 V HN 0.386 nan 8.190 nan 0.000 0.456 803 R N -0.205 120.405 120.500 0.183 0.000 2.081 803 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 803 R C 2.246 178.542 176.300 -0.006 0.000 1.131 803 R CA 1.753 57.914 56.100 0.103 0.000 0.960 803 R CB -0.261 30.089 30.300 0.083 0.000 0.856 803 R HN 0.647 nan 8.270 nan 0.000 0.436 804 E N -0.352 119.797 120.200 -0.086 0.000 2.110 804 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 804 E C 0.800 177.143 176.600 -0.429 0.000 0.988 804 E CA 0.875 57.094 56.400 -0.302 0.000 0.804 804 E CB 0.005 29.414 29.700 -0.485 0.000 0.745 804 E HN 0.580 nan 8.360 nan 0.000 0.458 805 H N 0.505 119.483 119.070 -0.153 0.000 2.488 805 H HA 0.193 4.748 4.556 -0.002 0.000 0.294 805 H C 1.032 176.309 175.328 -0.085 0.000 1.088 805 H CA -0.018 55.953 56.048 -0.129 0.000 1.086 805 H CB 0.350 30.004 29.762 -0.180 0.000 1.569 805 H HN 0.161 nan 8.280 nan 0.000 0.548 806 K N 0.496 120.840 120.400 -0.094 0.000 2.063 806 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 806 K C 0.927 177.290 176.600 -0.394 0.000 1.048 806 K CA 1.444 57.474 56.287 -0.429 0.000 0.928 806 K CB 0.112 32.245 32.500 -0.612 0.000 0.713 806 K HN 0.131 nan 8.250 nan 0.000 0.442 807 D N 0.962 121.233 120.400 -0.215 0.000 2.265 807 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 807 D C 1.002 177.269 176.300 -0.056 0.000 0.977 807 D CA 1.164 55.080 54.000 -0.141 0.000 0.871 807 D CB -0.244 40.501 40.800 -0.091 0.000 0.925 807 D HN 0.228 nan 8.370 nan 0.000 0.485 808 N N -0.590 118.116 118.700 0.011 0.000 2.204 808 N HA 0.159 4.898 4.740 -0.002 0.000 0.219 808 N C -0.491 175.108 175.510 0.148 0.000 1.151 808 N CA -0.105 52.992 53.050 0.078 0.000 0.867 808 N CB 0.762 39.312 38.487 0.105 0.000 1.043 808 N HN 0.045 nan 8.380 nan 0.000 0.516 809 I N 0.645 121.329 120.570 0.190 0.000 2.331 809 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 809 I C 0.952 177.215 176.117 0.243 0.000 0.998 809 I CA -0.797 60.699 61.300 0.326 0.000 1.267 809 I CB 1.123 39.455 38.000 0.554 0.000 1.386 809 I HN -0.022 nan 8.210 nan 0.000 0.476 810 G N 2.949 111.809 108.800 0.101 0.000 2.462 810 G HA2 0.321 4.280 3.960 -0.002 0.000 0.319 810 G HA3 0.321 4.280 3.960 -0.002 0.000 0.319 810 G C 0.877 175.715 174.900 -0.103 0.000 1.171 810 G CA -0.338 44.733 45.100 -0.049 0.000 0.920 810 G HN 0.697 nan 8.290 nan 0.000 0.499 811 S N -0.281 115.368 115.700 -0.084 0.000 2.383 811 S HA -0.250 4.218 4.470 -0.002 0.000 0.229 811 S C 2.010 176.530 174.600 -0.133 0.000 1.030 811 S CA 1.650 59.809 58.200 -0.068 0.000 1.002 811 S CB -0.416 62.766 63.200 -0.031 0.000 0.829 811 S HN 0.650 nan 8.310 nan 0.000 0.467 812 Q N -0.395 119.265 119.800 -0.234 0.000 2.124 812 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 812 Q C 1.695 177.534 176.000 -0.267 0.000 0.977 812 Q CA 1.445 57.101 55.803 -0.246 0.000 0.850 812 Q CB -0.222 28.348 28.738 -0.281 0.000 0.901 812 Q HN 0.675 nan 8.270 nan 0.000 0.429 813 Y N 0.259 120.331 120.300 -0.380 0.000 2.163 813 Y HA -0.190 4.358 4.550 -0.003 0.000 0.288 813 Y C 2.011 177.271 175.900 -1.067 0.000 1.136 813 Y CA 0.811 58.404 58.100 -0.845 0.000 1.147 813 Y CB -0.698 37.159 38.460 -1.004 0.000 0.987 813 Y HN 0.118 nan 8.280 nan 0.000 0.509 814 L N -0.727 120.234 121.223 -0.438 0.000 2.081 814 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 814 L C 2.262 179.142 176.870 0.017 0.000 1.080 814 L CA 1.347 56.117 54.840 -0.117 0.000 0.754 814 L CB -0.717 41.323 42.059 -0.031 0.000 0.893 814 L HN 0.239 nan 8.230 nan 0.000 0.433 815 L N -1.100 120.119 121.223 -0.005 0.000 2.131 815 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 815 L C 2.347 179.279 176.870 0.104 0.000 1.087 815 L CA 0.794 55.707 54.840 0.122 0.000 0.767 815 L CB -0.594 41.519 42.059 0.090 0.000 0.917 815 L HN 0.331 nan 8.230 nan 0.000 0.441 816 N N -0.421 118.276 118.700 -0.004 0.000 2.120 816 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 816 N C 1.705 177.303 175.510 0.146 0.000 1.024 816 N CA 1.317 54.392 53.050 0.042 0.000 0.852 816 N CB -0.126 38.370 38.487 0.016 0.000 1.003 816 N HN 0.365 nan 8.380 nan 0.000 0.424 817 W N 1.595 122.915 121.300 0.032 0.000 2.363 817 W HA -0.086 4.573 4.660 -0.003 0.000 0.296 817 W C 2.535 179.005 176.519 -0.082 0.000 1.212 817 W CA -0.058 57.269 57.345 -0.030 0.000 1.260 817 W CB -1.470 27.982 29.460 -0.014 0.000 1.131 817 W HN 0.108 nan 8.180 nan 0.000 0.530 818 C N -0.633 118.758 119.300 0.152 0.000 2.425 818 C HA -0.145 4.313 4.460 -0.002 0.000 0.277 818 C C 2.758 177.664 174.990 -0.140 0.000 1.280 818 C CA 0.923 59.874 59.018 -0.111 0.000 1.744 818 C CB -1.399 26.111 27.740 -0.383 0.000 1.989 818 C HN 0.101 nan 8.230 nan 0.000 0.491 819 V N 0.930 120.809 119.914 -0.058 0.000 2.343 819 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 819 V C 2.486 178.514 176.094 -0.110 0.000 1.051 819 V CA 1.878 64.151 62.300 -0.045 0.000 1.036 819 V CB -0.970 30.872 31.823 0.032 0.000 0.654 819 V HN 0.620 nan 8.190 nan 0.000 0.451 820 Q N -0.272 119.432 119.800 -0.160 0.000 2.046 820 Q HA -0.127 4.211 4.340 -0.002 0.000 0.200 820 Q C 2.356 178.137 176.000 -0.365 0.000 0.975 820 Q CA 1.774 57.280 55.803 -0.496 0.000 0.836 820 Q CB -0.278 28.158 28.738 -0.504 0.000 0.896 820 Q HN 0.562 nan 8.270 nan 0.000 0.428 821 I N 0.964 121.449 120.570 -0.143 0.000 2.194 821 I HA -0.316 3.853 4.170 -0.002 0.000 0.246 821 I C 2.450 178.523 176.117 -0.075 0.000 1.093 821 I CA 1.135 62.409 61.300 -0.043 0.000 1.355 821 I CB -0.453 37.612 38.000 0.108 0.000 1.046 821 I HN 0.178 nan 8.210 nan 0.000 0.413 822 A N 0.484 123.263 122.820 -0.067 0.000 1.933 822 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 822 A C 2.314 179.769 177.584 -0.215 0.000 1.175 822 A CA 1.559 53.474 52.037 -0.205 0.000 0.628 822 A CB -0.382 18.523 19.000 -0.159 0.000 0.814 822 A HN 0.325 nan 8.150 nan 0.000 0.444 823 K N -0.796 119.513 120.400 -0.151 0.000 2.001 823 K HA -0.066 4.253 4.320 -0.002 0.000 0.208 823 K C 2.218 178.787 176.600 -0.052 0.000 1.048 823 K CA 1.062 57.304 56.287 -0.076 0.000 0.932 823 K CB -0.537 31.941 32.500 -0.037 0.000 0.715 823 K HN 0.440 nan 8.250 nan 0.000 0.437 824 G N 1.464 110.224 108.800 -0.067 0.000 2.491 824 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 824 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 824 G C 1.435 176.284 174.900 -0.085 0.000 1.180 824 G CA 1.026 46.112 45.100 -0.023 0.000 0.774 824 G HN 0.088 nan 8.290 nan 0.000 0.562 825 M N 0.786 120.191 119.600 -0.325 0.000 2.159 825 M HA -0.042 4.437 4.480 -0.002 0.000 0.263 825 M C 2.181 178.149 176.300 -0.553 0.000 1.063 825 M CA 0.762 55.693 55.300 -0.615 0.000 1.110 825 M CB -1.409 30.305 32.600 -1.476 0.000 1.374 825 M HN 0.373 nan 8.290 nan 0.000 0.411 826 N N -0.294 118.149 118.700 -0.428 0.000 2.142 826 N HA -0.211 4.527 4.740 -0.002 0.000 0.186 826 N C 1.925 177.403 175.510 -0.054 0.000 1.023 826 N CA 1.109 54.066 53.050 -0.156 0.000 0.852 826 N CB -0.135 38.328 38.487 -0.040 0.000 0.998 826 N HN 0.327 nan 8.380 nan 0.000 0.424 827 Y N 1.854 122.086 120.300 -0.112 0.000 2.139 827 Y HA -0.212 4.337 4.550 -0.003 0.000 0.282 827 Y C 2.156 178.024 175.900 -0.054 0.000 1.179 827 Y CA 1.644 59.705 58.100 -0.064 0.000 1.161 827 Y CB -0.376 38.056 38.460 -0.047 0.000 0.970 827 Y HN 0.059 nan 8.280 nan 0.000 0.511 828 L N 0.064 121.257 121.223 -0.050 0.000 2.072 828 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 828 L C 2.556 179.388 176.870 -0.063 0.000 1.079 828 L CA 1.809 56.600 54.840 -0.082 0.000 0.752 828 L CB -0.773 41.310 42.059 0.042 0.000 0.906 828 L HN 0.264 nan 8.230 nan 0.000 0.436 829 E N 0.390 120.566 120.200 -0.039 0.000 2.153 829 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 829 E C 1.613 178.118 176.600 -0.158 0.000 0.988 829 E CA 1.485 57.832 56.400 -0.088 0.000 0.811 829 E CB -0.014 29.575 29.700 -0.185 0.000 0.746 829 E HN 0.358 nan 8.360 nan 0.000 0.466 830 D N 0.297 120.597 120.400 -0.168 0.000 2.182 830 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 830 D C 1.395 177.594 176.300 -0.168 0.000 0.986 830 D CA 0.937 54.834 54.000 -0.172 0.000 0.847 830 D CB 0.015 40.694 40.800 -0.202 0.000 0.942 830 D HN 0.258 nan 8.370 nan 0.000 0.467 831 R N 0.182 120.563 120.500 -0.198 0.000 2.359 831 R HA 0.235 4.574 4.340 -0.002 0.000 0.231 831 R C 0.104 176.376 176.300 -0.047 0.000 0.913 831 R CA -0.161 55.851 56.100 -0.147 0.000 1.075 831 R CB 0.492 30.660 30.300 -0.219 0.000 1.087 831 R HN 0.095 nan 8.270 nan 0.000 0.515 832 R N 0.414 120.922 120.500 0.013 0.000 3.532 832 R HA -0.133 4.205 4.340 -0.002 0.000 0.284 832 R C -0.744 175.632 176.300 0.127 0.000 1.140 832 R CA 0.531 56.715 56.100 0.140 0.000 0.768 832 R CB -2.468 27.880 30.300 0.080 0.000 1.252 832 R HN 0.220 nan 8.270 nan 0.000 0.454 833 L N 0.953 122.257 121.223 0.134 0.000 2.307 833 L HA 0.481 4.819 4.340 -0.002 0.000 0.284 833 L C 0.511 177.383 176.870 0.003 0.000 1.023 833 L CA -0.993 53.854 54.840 0.012 0.000 0.810 833 L CB 2.049 44.090 42.059 -0.030 0.000 1.231 833 L HN -0.167 nan 8.230 nan 0.000 0.423 834 V N 3.129 122.932 119.914 -0.185 0.000 2.407 834 V HA 0.114 4.232 4.120 -0.002 0.000 0.278 834 V C 0.912 176.916 176.094 -0.151 0.000 1.037 834 V CA -0.374 61.796 62.300 -0.216 0.000 0.900 834 V CB 1.223 32.872 31.823 -0.291 0.000 0.983 834 V HN 0.751 nan 8.190 nan 0.000 0.459 835 H N 4.608 123.622 119.070 -0.093 0.000 2.284 835 H HA 0.002 4.556 4.556 -0.003 0.000 0.304 835 H C 1.762 176.975 175.328 -0.191 0.000 1.069 835 H CA 2.072 58.055 56.048 -0.108 0.000 1.327 835 H CB 0.397 30.151 29.762 -0.013 0.000 1.387 835 H HN 0.711 nan 8.280 nan 0.000 0.498 836 R N -0.844 119.729 120.500 0.121 0.000 3.603 836 R HA -0.165 4.173 4.340 -0.002 0.000 0.479 836 R C -0.814 175.600 176.300 0.190 0.000 0.745 836 R CA 1.215 57.300 56.100 -0.026 0.000 1.476 836 R CB -1.116 28.768 30.300 -0.692 0.000 2.147 836 R HN 0.349 nan 8.270 nan 0.000 0.447 837 D N 0.191 120.849 120.400 0.430 0.000 2.586 837 D HA 0.272 4.910 4.640 -0.002 0.000 0.254 837 D C -1.757 174.727 176.300 0.307 0.000 1.248 837 D CA -0.340 53.877 54.000 0.361 0.000 0.843 837 D CB 0.727 41.687 40.800 0.267 0.000 1.332 837 D HN 0.015 nan 8.370 nan 0.000 0.523 838 L N 2.097 123.389 121.223 0.114 0.000 2.313 838 L HA 0.951 5.290 4.340 -0.002 0.000 0.283 838 L C -0.997 175.885 176.870 0.020 0.000 1.013 838 L CA -0.287 54.505 54.840 -0.079 0.000 0.816 838 L CB 1.394 43.435 42.059 -0.030 0.000 1.236 838 L HN 0.366 nan 8.230 nan 0.000 0.419 839 A N 3.276 126.060 122.820 -0.059 0.000 2.567 839 A HA 0.670 4.988 4.320 -0.002 0.000 0.291 839 A C 0.314 177.878 177.584 -0.034 0.000 1.048 839 A CA -0.059 51.934 52.037 -0.075 0.000 0.661 839 A CB 0.288 18.921 19.000 -0.612 0.000 1.288 839 A HN 1.028 nan 8.150 nan 0.000 0.424 840 A N 0.544 123.400 122.820 0.060 0.000 2.024 840 A HA -0.131 4.187 4.320 -0.002 0.000 0.220 840 A C 1.939 179.491 177.584 -0.052 0.000 1.164 840 A CA 2.005 54.046 52.037 0.007 0.000 0.643 840 A CB -0.589 18.453 19.000 0.070 0.000 0.806 840 A HN 1.123 nan 8.150 nan 0.000 0.451 841 R N -0.799 119.663 120.500 -0.064 0.000 2.237 841 R HA -0.055 4.283 4.340 -0.002 0.000 0.219 841 R C 0.007 176.252 176.300 -0.092 0.000 1.080 841 R CA 1.608 57.661 56.100 -0.077 0.000 0.995 841 R CB -0.368 29.874 30.300 -0.096 0.000 0.875 841 R HN 0.337 nan 8.270 nan 0.000 0.462 842 N N 0.657 119.299 118.700 -0.096 0.000 2.275 842 N HA 0.148 4.886 4.740 -0.002 0.000 0.236 842 N C -1.189 174.260 175.510 -0.101 0.000 1.154 842 N CA -0.027 52.980 53.050 -0.072 0.000 0.866 842 N CB 1.554 40.032 38.487 -0.014 0.000 1.093 842 N HN -0.041 nan 8.380 nan 0.000 0.515 843 V N 1.948 121.780 119.914 -0.137 0.000 2.357 843 V HA 0.429 4.548 4.120 -0.002 0.000 0.284 843 V C 0.098 176.050 176.094 -0.236 0.000 1.018 843 V CA -0.726 61.466 62.300 -0.180 0.000 0.841 843 V CB 1.737 33.446 31.823 -0.190 0.000 0.991 843 V HN 0.004 nan 8.190 nan 0.000 0.437 844 L N 4.784 125.859 121.223 -0.247 0.000 2.322 844 L HA 0.613 4.952 4.340 -0.002 0.000 0.279 844 L C -0.331 176.351 176.870 -0.313 0.000 1.036 844 L CA -0.971 53.700 54.840 -0.282 0.000 0.807 844 L CB 1.944 43.846 42.059 -0.262 0.000 1.226 844 L HN 0.348 nan 8.230 nan 0.000 0.433 845 V N 2.511 122.241 119.914 -0.306 0.000 2.320 845 V HA 0.112 4.230 4.120 -0.002 0.000 0.265 845 V C 1.026 177.047 176.094 -0.120 0.000 1.048 845 V CA -0.408 61.728 62.300 -0.272 0.000 0.865 845 V CB 0.714 32.319 31.823 -0.363 0.000 1.043 845 V HN 0.787 nan 8.190 nan 0.000 0.474 846 K N 3.246 123.556 120.400 -0.150 0.000 2.031 846 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 846 K C 0.888 177.525 176.600 0.061 0.000 1.049 846 K CA 1.708 57.917 56.287 -0.130 0.000 0.939 846 K CB 0.288 32.726 32.500 -0.104 0.000 0.717 846 K HN 0.819 nan 8.250 nan 0.000 0.438 847 T N -4.024 110.649 114.554 0.198 0.000 2.843 847 T HA 0.305 4.654 4.350 -0.002 0.000 0.302 847 T C -2.555 172.208 174.700 0.106 0.000 1.232 847 T CA -1.660 60.618 62.100 0.297 0.000 1.009 847 T CB 1.747 70.741 68.868 0.210 0.000 1.254 847 T HN -0.228 nan 8.240 nan 0.000 0.504 848 P HA -0.087 nan 4.420 nan 0.000 0.220 848 P C 1.015 178.338 177.300 0.040 0.000 1.144 848 P CA 1.147 64.191 63.100 -0.094 0.000 0.800 848 P CB 0.017 31.586 31.700 -0.217 0.000 0.772 849 Q N -2.239 117.608 119.800 0.079 0.000 2.198 849 Q HA 0.116 4.454 4.340 -0.002 0.000 0.209 849 Q C -0.013 176.168 176.000 0.302 0.000 0.848 849 Q CA 0.084 55.986 55.803 0.167 0.000 0.974 849 Q CB 0.040 28.847 28.738 0.115 0.000 1.115 849 Q HN 0.415 nan 8.270 nan 0.000 0.494 850 H N 0.439 119.594 119.070 0.142 0.000 2.782 850 H HA 0.484 5.039 4.556 -0.002 0.000 0.347 850 H C -1.433 173.930 175.328 0.058 0.000 1.038 850 H CA -0.939 55.186 56.048 0.127 0.000 1.255 850 H CB 2.186 31.971 29.762 0.039 0.000 1.623 850 H HN 0.078 nan 8.280 nan 0.000 0.525 851 V N 1.965 121.897 119.914 0.029 0.000 2.823 851 V HA 0.640 4.759 4.120 -0.002 0.000 0.312 851 V C -1.141 174.851 176.094 -0.170 0.000 1.072 851 V CA -0.895 61.296 62.300 -0.182 0.000 0.937 851 V CB 2.183 33.866 31.823 -0.234 0.000 1.013 851 V HN 0.701 nan 8.190 nan 0.000 0.430 852 K N 4.503 124.750 120.400 -0.255 0.000 2.427 852 K HA 0.678 4.997 4.320 -0.002 0.000 0.252 852 K C -0.834 175.667 176.600 -0.166 0.000 0.931 852 K CA -0.671 55.491 56.287 -0.207 0.000 0.793 852 K CB 2.691 35.020 32.500 -0.286 0.000 1.211 852 K HN 0.945 nan 8.250 nan 0.000 0.426 853 I N -1.010 119.494 120.570 -0.110 0.000 2.488 853 I HA 0.374 4.543 4.170 -0.002 0.000 0.299 853 I C 0.501 176.589 176.117 -0.048 0.000 0.984 853 I CA -0.634 60.615 61.300 -0.086 0.000 1.250 853 I CB 1.564 39.512 38.000 -0.085 0.000 1.389 853 I HN 0.553 nan 8.210 nan 0.000 0.488 854 T N 0.600 115.147 114.554 -0.011 0.000 2.907 854 T HA 0.168 4.516 4.350 -0.002 0.000 0.298 854 T C 0.174 174.875 174.700 0.001 0.000 1.017 854 T CA -0.540 61.522 62.100 -0.064 0.000 1.118 854 T CB 0.813 69.659 68.868 -0.036 0.000 0.948 854 T HN 0.806 nan 8.240 nan 0.000 0.531 855 D N 1.889 122.165 120.400 -0.206 0.000 2.755 855 D HA 0.170 4.809 4.640 -0.002 0.000 0.257 855 D C -0.471 175.678 176.300 -0.252 0.000 1.291 855 D CA -0.666 53.197 54.000 -0.228 0.000 0.836 855 D CB -0.781 39.917 40.800 -0.169 0.000 1.059 855 D HN 0.574 nan 8.370 nan 0.000 0.486 856 F N 0.389 120.206 119.950 -0.221 0.000 2.375 856 F HA 0.410 4.936 4.527 -0.002 0.000 0.333 856 F C 1.868 177.486 175.800 -0.303 0.000 1.104 856 F CA -0.148 57.729 58.000 -0.205 0.000 1.149 856 F CB 1.634 40.556 39.000 -0.130 0.000 1.190 856 F HN 0.251 nan 8.300 nan 0.000 0.533 857 G N 3.501 112.268 108.800 -0.055 0.000 2.168 857 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.257 857 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.257 857 G C 0.003 174.597 174.900 -0.509 0.000 0.997 857 G CA -0.381 44.538 45.100 -0.303 0.000 0.708 857 G HN 0.530 nan 8.290 nan 0.000 0.520 858 L N 0.284 121.271 121.223 -0.393 0.000 2.559 858 L HA 0.340 4.679 4.340 -0.002 0.000 0.274 858 L C 1.062 177.685 176.870 -0.411 0.000 1.205 858 L CA 0.595 55.201 54.840 -0.391 0.000 0.907 858 L CB 0.572 42.479 42.059 -0.253 0.000 1.153 858 L HN 0.416 nan 8.230 nan 0.000 0.490 859 A N 5.447 127.968 122.820 -0.498 0.000 2.288 859 A HA 0.400 4.718 4.320 -0.002 0.000 0.320 859 A C -0.306 177.036 177.584 -0.403 0.000 1.217 859 A CA -0.697 50.957 52.037 -0.638 0.000 0.840 859 A CB 0.877 19.233 19.000 -1.074 0.000 1.179 859 A HN 0.697 nan 8.150 nan 0.000 0.504 860 K N 3.424 123.650 120.400 -0.291 0.000 2.258 860 K HA 0.451 4.770 4.320 -0.002 0.000 0.284 860 K C -0.216 176.320 176.600 -0.107 0.000 1.051 860 K CA -0.338 55.861 56.287 -0.147 0.000 0.923 860 K CB 0.457 32.910 32.500 -0.079 0.000 1.046 860 K HN 0.764 nan 8.250 nan 0.000 0.474 865 E N 0.581 120.804 120.200 0.038 0.000 2.526 865 E HA 0.230 4.579 4.350 -0.002 0.000 0.208 865 E C -0.355 176.273 176.600 0.047 0.000 0.997 865 E CA -0.307 56.115 56.400 0.037 0.000 0.961 865 E CB 0.058 29.776 29.700 0.030 0.000 1.030 865 E HN 0.342 nan 8.360 nan 0.000 0.483 866 E N 1.713 121.947 120.200 0.057 0.000 2.414 866 E HA 0.030 4.378 4.350 -0.002 0.000 0.263 866 E C 0.136 176.776 176.600 0.067 0.000 1.000 866 E CA 0.226 56.666 56.400 0.068 0.000 0.914 866 E CB 1.269 31.022 29.700 0.087 0.000 0.948 866 E HN 0.161 nan 8.360 nan 0.000 0.444 867 K N 1.401 121.836 120.400 0.059 0.000 2.402 867 K HA 0.035 4.353 4.320 -0.002 0.000 0.204 867 K C -0.029 176.596 176.600 0.042 0.000 1.056 867 K CA 0.202 56.527 56.287 0.062 0.000 1.069 867 K CB 0.683 33.215 32.500 0.052 0.000 0.888 867 K HN 0.605 nan 8.250 nan 0.000 0.546 868 E N -1.161 119.050 120.200 0.018 0.000 2.423 868 E HA 0.161 4.509 4.350 -0.002 0.000 0.280 868 E C -1.735 174.815 176.600 -0.083 0.000 1.030 868 E CA -0.967 55.406 56.400 -0.044 0.000 0.812 868 E CB 1.232 30.870 29.700 -0.103 0.000 1.313 868 E HN -0.061 nan 8.360 nan 0.000 0.456 869 Y N 0.228 120.337 120.300 -0.318 0.000 2.588 869 Y HA 0.518 5.067 4.550 -0.002 0.000 0.343 869 Y C -1.494 174.170 175.900 -0.394 0.000 1.065 869 Y CA -0.470 57.429 58.100 -0.335 0.000 1.038 869 Y CB 2.066 40.464 38.460 -0.104 0.000 1.297 869 Y HN 0.756 nan 8.280 nan 0.000 0.467 870 H N 1.636 120.383 119.070 -0.538 0.000 2.771 870 H HA 0.892 5.447 4.556 -0.003 0.000 0.367 870 H C -1.073 174.259 175.328 0.007 0.000 1.172 870 H CA -0.693 55.289 56.048 -0.110 0.000 1.186 870 H CB 1.742 31.401 29.762 -0.172 0.000 1.790 870 H HN 0.756 nan 8.280 nan 0.000 0.556 871 A N 0.672 123.705 122.820 0.355 0.000 2.380 871 A HA 0.595 4.914 4.320 -0.002 0.000 0.315 871 A C -0.577 177.105 177.584 0.163 0.000 1.101 871 A CA -0.998 51.230 52.037 0.319 0.000 0.771 871 A CB 0.838 20.102 19.000 0.440 0.000 1.287 871 A HN 0.797 nan 8.150 nan 0.000 0.436 872 E N 0.492 120.755 120.200 0.105 0.000 2.351 872 E HA 0.492 4.841 4.350 -0.002 0.000 0.255 872 E C 0.588 177.204 176.600 0.027 0.000 1.188 872 E CA -0.224 56.203 56.400 0.045 0.000 0.940 872 E CB 0.212 29.929 29.700 0.027 0.000 1.094 872 E HN 0.723 nan 8.360 nan 0.000 0.474 873 G N -0.956 107.846 108.800 0.004 0.000 2.378 873 G HA2 0.473 4.431 3.960 -0.002 0.000 0.255 873 G HA3 0.473 4.431 3.960 -0.002 0.000 0.255 873 G C -0.076 174.803 174.900 -0.035 0.000 1.270 873 G CA 0.137 45.229 45.100 -0.012 0.000 0.876 873 G HN 0.576 nan 8.290 nan 0.000 0.521 874 G N 0.684 109.449 108.800 -0.059 0.000 2.550 874 G HA2 0.494 4.453 3.960 -0.002 0.000 0.293 874 G HA3 0.494 4.453 3.960 -0.002 0.000 0.293 874 G C -1.000 173.844 174.900 -0.094 0.000 1.402 874 G CA -0.962 44.083 45.100 -0.091 0.000 0.784 874 G HN 0.698 nan 8.290 nan 0.000 0.482 875 K N -0.361 119.979 120.400 -0.099 0.000 2.350 875 K HA 0.516 4.835 4.320 -0.002 0.000 0.279 875 K C -0.068 176.465 176.600 -0.112 0.000 1.027 875 K CA -0.252 55.989 56.287 -0.077 0.000 0.969 875 K CB 0.661 33.128 32.500 -0.055 0.000 0.954 875 K HN 0.662 nan 8.250 nan 0.000 0.474 876 V N 1.667 121.552 119.914 -0.049 0.000 3.007 876 V HA 0.514 4.633 4.120 -0.002 0.000 0.311 876 V C -2.540 173.599 176.094 0.075 0.000 1.120 876 V CA -1.956 60.333 62.300 -0.018 0.000 0.980 876 V CB 1.484 33.316 31.823 0.014 0.000 1.033 876 V HN 0.813 nan 8.190 nan 0.000 0.429 877 P HA 0.420 nan 4.420 nan 0.000 0.232 877 P C 0.676 178.185 177.300 0.349 0.000 1.814 877 P CA -0.146 63.123 63.100 0.281 0.000 1.085 877 P CB 0.707 32.550 31.700 0.239 0.000 1.901 878 I N 1.738 122.436 120.570 0.215 0.000 2.248 878 I HA -0.265 3.903 4.170 -0.002 0.000 0.248 878 I C 2.080 178.250 176.117 0.089 0.000 1.107 878 I CA 1.715 63.073 61.300 0.096 0.000 1.373 878 I CB -0.484 37.522 38.000 0.009 0.000 1.055 878 I HN 0.159 nan 8.210 nan 0.000 0.418 879 K N -1.301 119.208 120.400 0.181 0.000 2.439 879 K HA -0.103 4.215 4.320 -0.002 0.000 0.197 879 K C 1.399 177.930 176.600 -0.115 0.000 1.041 879 K CA 0.702 56.980 56.287 -0.015 0.000 0.970 879 K CB -0.047 32.333 32.500 -0.200 0.000 0.773 879 K HN 0.435 nan 8.250 nan 0.000 0.479 880 W N 0.650 122.037 121.300 0.144 0.000 2.998 880 W HA 0.258 4.916 4.660 -0.002 0.000 0.336 880 W C 0.144 176.739 176.519 0.127 0.000 1.112 880 W CA -0.326 57.133 57.345 0.189 0.000 1.682 880 W CB 0.394 29.970 29.460 0.192 0.000 1.065 880 W HN -0.048 nan 8.180 nan 0.000 0.570 881 M N 0.694 120.397 119.600 0.171 0.000 2.277 881 M HA 0.487 4.965 4.480 -0.002 0.000 0.350 881 M C 0.597 176.531 176.300 -0.609 0.000 1.180 881 M CA -0.296 54.964 55.300 -0.068 0.000 1.103 881 M CB 1.019 33.612 32.600 -0.011 0.000 1.577 881 M HN -0.290 nan 8.290 nan 0.000 0.459 882 A N 1.820 124.164 122.820 -0.794 0.000 2.386 882 A HA 0.193 4.512 4.320 -0.002 0.000 0.246 882 A C 0.937 177.972 177.584 -0.916 0.000 1.089 882 A CA -0.480 50.707 52.037 -1.416 0.000 0.790 882 A CB 0.204 18.866 19.000 -0.563 0.000 1.042 882 A HN 0.945 nan 8.150 nan 0.000 0.497 883 L N 0.374 121.061 121.223 -0.895 0.000 2.046 883 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 883 L C 2.252 178.998 176.870 -0.206 0.000 1.077 883 L CA 2.591 57.199 54.840 -0.388 0.000 0.747 883 L CB -0.869 41.095 42.059 -0.158 0.000 0.896 883 L HN 0.886 nan 8.230 nan 0.000 0.432 884 E N -1.533 118.582 120.200 -0.143 0.000 2.153 884 E HA -0.160 4.188 4.350 -0.002 0.000 0.194 884 E C 2.097 178.643 176.600 -0.090 0.000 0.988 884 E CA 1.353 57.745 56.400 -0.014 0.000 0.811 884 E CB -0.294 29.389 29.700 -0.030 0.000 0.746 884 E HN 0.397 nan 8.360 nan 0.000 0.466 885 S N 0.399 115.948 115.700 -0.251 0.000 2.395 885 S HA 0.032 4.501 4.470 -0.002 0.000 0.225 885 S C 1.977 176.431 174.600 -0.244 0.000 1.027 885 S CA 0.441 58.422 58.200 -0.364 0.000 0.965 885 S CB -0.065 62.828 63.200 -0.512 0.000 0.812 885 S HN 0.170 nan 8.310 nan 0.000 0.482 886 I N 1.332 121.766 120.570 -0.227 0.000 2.315 886 I HA -0.146 4.022 4.170 -0.002 0.000 0.248 886 I C 1.860 177.864 176.117 -0.188 0.000 1.117 886 I CA 1.095 62.287 61.300 -0.179 0.000 1.404 886 I CB -0.181 37.702 38.000 -0.195 0.000 1.071 886 I HN 0.240 nan 8.210 nan 0.000 0.419 887 L N -0.726 120.351 121.223 -0.244 0.000 2.145 887 L HA -0.063 4.276 4.340 -0.002 0.000 0.201 887 L C 1.782 178.295 176.870 -0.595 0.000 1.075 887 L CA 0.946 55.519 54.840 -0.445 0.000 0.773 887 L CB -0.418 41.302 42.059 -0.564 0.000 0.936 887 L HN 0.347 nan 8.230 nan 0.000 0.451 888 H N -1.101 117.926 119.070 -0.072 0.000 2.784 888 H HA 0.237 4.792 4.556 -0.002 0.000 0.273 888 H C 0.080 175.394 175.328 -0.024 0.000 1.112 888 H CA -0.333 55.693 56.048 -0.036 0.000 1.162 888 H CB 0.716 30.463 29.762 -0.024 0.000 1.586 888 H HN 0.006 nan 8.280 nan 0.000 0.548 889 R N 1.424 121.918 120.500 -0.010 0.000 3.516 889 R HA -0.145 4.194 4.340 -0.002 0.000 0.271 889 R C -0.359 175.924 176.300 -0.028 0.000 1.098 889 R CA 0.169 56.264 56.100 -0.009 0.000 0.732 889 R CB -2.672 27.700 30.300 0.120 0.000 1.152 889 R HN 0.621 nan 8.270 nan 0.000 0.455 890 I N -2.722 117.753 120.570 -0.158 0.000 2.392 890 I HA 0.448 4.616 4.170 -0.002 0.000 0.295 890 I C -0.397 175.505 176.117 -0.358 0.000 0.985 890 I CA -1.005 60.196 61.300 -0.165 0.000 1.221 890 I CB 1.440 39.389 38.000 -0.084 0.000 1.366 890 I HN -0.092 nan 8.210 nan 0.000 0.467 891 Y N 3.912 124.203 120.300 -0.015 0.000 2.345 891 Y HA 0.444 4.992 4.550 -0.002 0.000 0.331 891 Y C 0.674 176.555 175.900 -0.032 0.000 0.959 891 Y CA -0.466 57.643 58.100 0.015 0.000 1.204 891 Y CB 1.900 40.395 38.460 0.059 0.000 1.135 891 Y HN 0.716 nan 8.280 nan 0.000 0.477 892 T N 0.531 115.132 114.554 0.079 0.000 2.937 892 T HA 0.226 4.575 4.350 -0.002 0.000 0.283 892 T C 1.157 175.891 174.700 0.057 0.000 1.012 892 T CA -0.423 61.702 62.100 0.042 0.000 0.997 892 T CB 0.827 69.736 68.868 0.068 0.000 1.136 892 T HN 0.743 nan 8.240 nan 0.000 0.551 893 H N 0.601 119.748 119.070 0.128 0.000 2.387 893 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 893 H C 2.089 177.510 175.328 0.155 0.000 1.090 893 H CA 1.378 57.525 56.048 0.164 0.000 1.332 893 H CB 0.210 30.056 29.762 0.140 0.000 1.386 893 H HN 0.490 nan 8.280 nan 0.000 0.516 894 Q N 0.207 120.148 119.800 0.235 0.000 2.226 894 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 894 Q C 2.441 178.564 176.000 0.204 0.000 0.975 894 Q CA 0.700 56.596 55.803 0.155 0.000 0.866 894 Q CB -0.393 28.415 28.738 0.118 0.000 0.915 894 Q HN 0.268 nan 8.270 nan 0.000 0.440 895 S N 0.551 116.371 115.700 0.199 0.000 2.383 895 S HA -0.126 4.342 4.470 -0.002 0.000 0.227 895 S C 1.254 176.037 174.600 0.306 0.000 1.026 895 S CA 0.989 59.312 58.200 0.205 0.000 0.981 895 S CB 0.040 63.306 63.200 0.110 0.000 0.818 895 S HN 0.234 nan 8.310 nan 0.000 0.472 896 D N 0.888 121.479 120.400 0.319 0.000 2.144 896 D HA -0.065 4.573 4.640 -0.002 0.000 0.199 896 D C 2.043 178.609 176.300 0.443 0.000 0.984 896 D CA 1.065 55.303 54.000 0.398 0.000 0.834 896 D CB -0.477 40.585 40.800 0.437 0.000 0.955 896 D HN 0.306 nan 8.370 nan 0.000 0.465 897 V N 0.767 120.843 119.914 0.271 0.000 2.343 897 V HA -0.210 3.908 4.120 -0.002 0.000 0.247 897 V C 2.198 178.502 176.094 0.351 0.000 1.051 897 V CA 1.284 63.635 62.300 0.084 0.000 1.036 897 V CB -0.529 31.179 31.823 -0.191 0.000 0.654 897 V HN 0.375 nan 8.190 nan 0.000 0.451 898 W N 1.324 122.760 121.300 0.226 0.000 2.335 898 W HA -0.200 4.458 4.660 -0.003 0.000 0.311 898 W C 2.580 179.359 176.519 0.433 0.000 1.213 898 W CA 2.135 59.694 57.345 0.357 0.000 1.274 898 W CB -0.691 28.955 29.460 0.311 0.000 1.148 898 W HN 0.320 nan 8.180 nan 0.000 0.498 899 S N -0.128 116.021 115.700 0.748 0.000 2.383 899 S HA -0.279 4.189 4.470 -0.002 0.000 0.229 899 S C 1.526 176.470 174.600 0.572 0.000 1.030 899 S CA 1.726 60.316 58.200 0.650 0.000 1.002 899 S CB -1.050 62.454 63.200 0.508 0.000 0.829 899 S HN 0.426 nan 8.310 nan 0.000 0.467 900 Y N 2.321 122.854 120.300 0.389 0.000 2.181 900 Y HA -0.100 4.448 4.550 -0.003 0.000 0.288 900 Y C 2.339 178.403 175.900 0.273 0.000 1.146 900 Y CA 1.310 59.588 58.100 0.297 0.000 1.164 900 Y CB -0.944 37.690 38.460 0.289 0.000 0.982 900 Y HN 0.211 nan 8.280 nan 0.000 0.515 901 G N -0.539 108.474 108.800 0.355 0.000 2.421 901 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.216 901 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.216 901 G C 1.670 176.848 174.900 0.464 0.000 1.171 901 G CA 1.425 46.631 45.100 0.176 0.000 0.775 901 G HN 0.354 nan 8.290 nan 0.000 0.543 902 V N 1.151 121.460 119.914 0.659 0.000 2.469 902 V HA -0.191 3.927 4.120 -0.002 0.000 0.251 902 V C 3.096 179.450 176.094 0.433 0.000 1.064 902 V CA 2.261 64.843 62.300 0.469 0.000 1.066 902 V CB -1.005 30.959 31.823 0.236 0.000 0.667 902 V HN 0.380 nan 8.190 nan 0.000 0.461 903 T N 0.189 114.957 114.554 0.358 0.000 2.643 903 T HA -0.173 4.175 4.350 -0.002 0.000 0.264 903 T C 2.008 176.788 174.700 0.133 0.000 1.045 903 T CA 1.750 63.996 62.100 0.244 0.000 1.155 903 T CB -0.347 68.574 68.868 0.090 0.000 0.863 903 T HN 0.285 nan 8.240 nan 0.000 0.420 904 V N 0.133 120.026 119.914 -0.035 0.000 2.324 904 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 904 V C 1.993 178.187 176.094 0.167 0.000 1.060 904 V CA 1.814 64.102 62.300 -0.021 0.000 1.042 904 V CB -0.716 31.036 31.823 -0.118 0.000 0.650 904 V HN 0.648 nan 8.190 nan 0.000 0.450 905 W N 1.049 122.416 121.300 0.112 0.000 2.363 905 W HA -0.147 4.513 4.660 -0.001 0.000 0.296 905 W C 2.374 178.943 176.519 0.084 0.000 1.212 905 W CA 1.835 59.268 57.345 0.146 0.000 1.260 905 W CB -0.016 29.598 29.460 0.256 0.000 1.131 905 W HN 0.310 nan 8.180 nan 0.000 0.530 906 E N 0.194 120.554 120.200 0.267 0.000 2.072 906 E HA -0.234 4.115 4.350 -0.002 0.000 0.191 906 E C 2.216 178.796 176.600 -0.034 0.000 0.985 906 E CA 1.594 58.051 56.400 0.094 0.000 0.801 906 E CB -0.695 29.170 29.700 0.274 0.000 0.750 906 E HN 0.357 nan 8.360 nan 0.000 0.452 907 L N 0.079 121.310 121.223 0.014 0.000 2.012 907 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 907 L C 2.539 179.283 176.870 -0.210 0.000 1.073 907 L CA 0.975 55.810 54.840 -0.008 0.000 0.748 907 L CB -0.350 41.755 42.059 0.077 0.000 0.891 907 L HN 0.201 nan 8.230 nan 0.000 0.431 908 M N -0.189 119.279 119.600 -0.221 0.000 2.175 908 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 908 M C 2.305 178.308 176.300 -0.495 0.000 1.063 908 M CA 1.922 57.016 55.300 -0.342 0.000 1.119 908 M CB -0.947 31.553 32.600 -0.167 0.000 1.377 908 M HN 0.355 nan 8.290 nan 0.000 0.415 909 T N -3.369 110.881 114.554 -0.507 0.000 3.215 909 T HA 0.018 4.367 4.350 -0.002 0.000 0.254 909 T C 0.253 174.867 174.700 -0.144 0.000 1.149 909 T CA -0.218 61.606 62.100 -0.461 0.000 1.042 909 T CB -0.868 67.473 68.868 -0.878 0.000 0.966 909 T HN 0.249 nan 8.240 nan 0.000 0.534 910 F N 1.303 121.196 119.950 -0.094 0.000 3.071 910 F HA -0.045 4.481 4.527 -0.003 0.000 0.295 910 F C 1.256 177.057 175.800 0.001 0.000 0.919 910 F CA 0.782 58.780 58.000 -0.003 0.000 1.050 910 F CB -2.030 36.974 39.000 0.006 0.000 1.040 910 F HN 0.675 nan 8.300 nan 0.000 0.692 911 G N 0.295 109.159 108.800 0.108 0.000 2.303 911 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.260 911 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.260 911 G C 0.211 175.168 174.900 0.094 0.000 1.106 911 G CA 0.075 45.248 45.100 0.123 0.000 0.900 911 G HN 0.702 nan 8.290 nan 0.000 0.495 912 S N -0.276 115.427 115.700 0.005 0.000 2.693 912 S HA 0.642 5.110 4.470 -0.002 0.000 0.276 912 S C 0.445 175.156 174.600 0.185 0.000 1.192 912 S CA -0.646 57.572 58.200 0.030 0.000 0.994 912 S CB 1.158 64.279 63.200 -0.131 0.000 1.012 912 S HN 0.429 nan 8.310 nan 0.000 0.550 913 K N 1.730 122.264 120.400 0.223 0.000 2.211 913 K HA 0.362 4.680 4.320 -0.002 0.000 0.275 913 K C -2.855 173.876 176.600 0.218 0.000 1.024 913 K CA -1.934 54.498 56.287 0.242 0.000 0.887 913 K CB 0.728 33.338 32.500 0.184 0.000 1.084 913 K HN 0.267 nan 8.250 nan 0.000 0.463 914 P HA 0.005 nan 4.420 nan 0.000 0.271 914 P C -1.056 176.025 177.300 -0.366 0.000 1.220 914 P CA -0.081 62.728 63.100 -0.484 0.000 0.768 914 P CB 0.031 31.225 31.700 -0.844 0.000 0.848 915 Y N -0.116 120.032 120.300 -0.254 0.000 3.305 915 Y HA -0.263 4.287 4.550 -0.001 0.000 0.212 915 Y C 0.719 176.578 175.900 -0.067 0.000 1.248 915 Y CA 0.226 58.223 58.100 -0.171 0.000 1.359 915 Y CB -2.814 35.518 38.460 -0.213 0.000 1.407 915 Y HN 0.395 nan 8.280 nan 0.000 0.572 916 D N 1.027 121.470 120.400 0.072 0.000 2.520 916 D HA 0.333 4.971 4.640 -0.002 0.000 0.243 916 D C 1.320 177.669 176.300 0.082 0.000 1.160 916 D CA 2.177 56.231 54.000 0.090 0.000 0.877 916 D CB 0.427 41.287 40.800 0.100 0.000 1.150 916 D HN 0.739 nan 8.370 nan 0.000 0.494 917 G N 3.107 111.953 108.800 0.076 0.000 2.157 917 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.239 917 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.239 917 G C 0.373 175.301 174.900 0.047 0.000 0.982 917 G CA 0.174 45.309 45.100 0.059 0.000 0.650 917 G HN 0.545 nan 8.290 nan 0.000 0.527 918 I N 2.288 122.888 120.570 0.050 0.000 2.404 918 I HA 0.406 4.575 4.170 -0.002 0.000 0.293 918 I C -1.817 174.304 176.117 0.007 0.000 0.992 918 I CA -2.651 58.661 61.300 0.020 0.000 1.149 918 I CB 1.916 39.919 38.000 0.005 0.000 1.315 918 I HN -0.135 nan 8.210 nan 0.000 0.446 919 P HA 0.075 nan 4.420 nan 0.000 0.271 919 P C 0.453 177.735 177.300 -0.031 0.000 1.216 919 P CA -0.201 62.895 63.100 -0.006 0.000 0.776 919 P CB 1.225 32.920 31.700 -0.009 0.000 0.881 920 A N 3.591 126.401 122.820 -0.016 0.000 1.948 920 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 920 A C 2.258 179.805 177.584 -0.062 0.000 1.177 920 A CA 2.488 54.504 52.037 -0.035 0.000 0.636 920 A CB -1.709 17.294 19.000 0.004 0.000 0.815 920 A HN 0.670 nan 8.150 nan 0.000 0.449 921 S N -0.186 115.486 115.700 -0.047 0.000 2.387 921 S HA -0.271 4.198 4.470 -0.002 0.000 0.230 921 S C 1.770 176.326 174.600 -0.073 0.000 1.035 921 S CA 1.647 59.815 58.200 -0.054 0.000 1.014 921 S CB -0.452 62.725 63.200 -0.039 0.000 0.836 921 S HN 0.719 nan 8.310 nan 0.000 0.466 922 E N 0.649 120.802 120.200 -0.078 0.000 2.150 922 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 922 E C 1.642 178.161 176.600 -0.135 0.000 0.985 922 E CA 0.779 57.125 56.400 -0.090 0.000 0.814 922 E CB -0.250 29.403 29.700 -0.079 0.000 0.752 922 E HN 0.474 nan 8.360 nan 0.000 0.466 923 I N 1.155 121.614 120.570 -0.185 0.000 2.099 923 I HA -0.355 3.814 4.170 -0.002 0.000 0.239 923 I C 2.516 178.496 176.117 -0.228 0.000 1.066 923 I CA 1.799 62.925 61.300 -0.291 0.000 1.324 923 I CB -1.116 36.661 38.000 -0.370 0.000 1.037 923 I HN 0.214 nan 8.210 nan 0.000 0.401 924 S N -0.764 114.829 115.700 -0.180 0.000 2.389 924 S HA -0.332 4.137 4.470 -0.002 0.000 0.231 924 S C 2.226 176.758 174.600 -0.114 0.000 1.052 924 S CA 2.010 60.121 58.200 -0.148 0.000 1.053 924 S CB -1.314 61.806 63.200 -0.133 0.000 0.886 924 S HN 0.492 nan 8.310 nan 0.000 0.456 925 S N 2.229 117.867 115.700 -0.104 0.000 2.356 925 S HA -0.070 4.398 4.470 -0.002 0.000 0.223 925 S C 1.999 176.556 174.600 -0.072 0.000 1.032 925 S CA 1.346 59.501 58.200 -0.076 0.000 1.005 925 S CB -0.837 62.323 63.200 -0.067 0.000 0.867 925 S HN 0.766 nan 8.310 nan 0.000 0.449 926 I N -0.631 119.879 120.570 -0.102 0.000 2.394 926 I HA -0.058 4.111 4.170 -0.002 0.000 0.251 926 I C 1.976 178.050 176.117 -0.073 0.000 1.136 926 I CA 1.348 62.594 61.300 -0.089 0.000 1.425 926 I CB -0.462 37.467 38.000 -0.118 0.000 1.079 926 I HN 0.269 nan 8.210 nan 0.000 0.425 927 L N 1.324 122.491 121.223 -0.094 0.000 2.093 927 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 927 L C 2.698 179.582 176.870 0.022 0.000 1.085 927 L CA 1.318 56.148 54.840 -0.017 0.000 0.755 927 L CB -0.651 41.410 42.059 0.003 0.000 0.904 927 L HN 0.304 nan 8.230 nan 0.000 0.435 928 E N 0.417 120.615 120.200 -0.004 0.000 2.204 928 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 928 E C 1.757 178.366 176.600 0.014 0.000 0.990 928 E CA 0.778 57.184 56.400 0.011 0.000 0.821 928 E CB -0.098 29.599 29.700 -0.006 0.000 0.750 928 E HN 0.484 nan 8.360 nan 0.000 0.477 929 K N -0.215 120.187 120.400 0.004 0.000 2.432 929 K HA 0.024 4.342 4.320 -0.002 0.000 0.196 929 K C 1.219 177.830 176.600 0.019 0.000 1.038 929 K CA 0.706 56.998 56.287 0.007 0.000 0.986 929 K CB 0.512 33.010 32.500 -0.003 0.000 0.782 929 K HN 0.305 nan 8.250 nan 0.000 0.485 930 G N 2.156 110.973 108.800 0.028 0.000 2.179 930 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 930 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 930 G C -0.123 174.803 174.900 0.043 0.000 0.990 930 G CA -0.010 45.114 45.100 0.040 0.000 0.646 930 G HN 0.366 nan 8.290 nan 0.000 0.517 931 E N 0.324 120.543 120.200 0.031 0.000 2.383 931 E HA 0.686 5.034 4.350 -0.002 0.000 0.264 931 E C 0.624 177.246 176.600 0.037 0.000 1.050 931 E CA 0.058 56.478 56.400 0.034 0.000 0.896 931 E CB 0.441 30.149 29.700 0.014 0.000 0.982 931 E HN 0.311 nan 8.360 nan 0.000 0.424 932 R N 1.983 122.508 120.500 0.041 0.000 2.766 932 R HA 0.467 4.806 4.340 -0.002 0.000 0.270 932 R C -1.219 175.009 176.300 -0.121 0.000 1.035 932 R CA -0.824 55.253 56.100 -0.039 0.000 0.911 932 R CB 0.760 31.097 30.300 0.062 0.000 1.243 932 R HN 0.574 nan 8.270 nan 0.000 0.460 933 L N 4.000 124.938 121.223 -0.475 0.000 2.416 933 L HA 0.318 4.656 4.340 -0.002 0.000 0.272 933 L C -1.605 175.295 176.870 0.051 0.000 1.161 933 L CA -1.387 53.086 54.840 -0.611 0.000 0.845 933 L CB 0.465 41.550 42.059 -1.623 0.000 1.119 933 L HN 0.383 nan 8.230 nan 0.000 0.464 934 P HA -0.047 nan 4.420 nan 0.000 0.270 934 P C -0.926 176.468 177.300 0.156 0.000 1.223 934 P CA -0.454 62.768 63.100 0.204 0.000 0.785 934 P CB 0.577 32.374 31.700 0.162 0.000 0.923 935 Q N 1.905 121.441 119.800 -0.441 0.000 2.300 935 Q HA 0.118 4.457 4.340 -0.002 0.000 0.280 935 Q C -2.020 173.822 176.000 -0.263 0.000 1.033 935 Q CA -1.307 53.911 55.803 -0.976 0.000 0.903 935 Q CB -0.140 27.973 28.738 -1.042 0.000 1.195 935 Q HN 0.293 nan 8.270 nan 0.000 0.386 936 P HA 0.091 nan 4.420 nan 0.000 0.275 936 P C -2.305 174.934 177.300 -0.100 0.000 1.228 936 P CA -1.174 61.850 63.100 -0.126 0.000 0.786 936 P CB 0.581 32.181 31.700 -0.167 0.000 0.927 937 P HA -0.111 nan 4.420 nan 0.000 0.218 937 P C 1.148 178.438 177.300 -0.016 0.000 1.148 937 P CA 1.207 64.288 63.100 -0.031 0.000 0.822 937 P CB -0.331 31.367 31.700 -0.005 0.000 0.784 938 I N -5.250 115.314 120.570 -0.010 0.000 3.684 938 I HA 0.123 4.292 4.170 -0.002 0.000 0.304 938 I C 0.119 176.235 176.117 -0.002 0.000 1.278 938 I CA 0.008 61.313 61.300 0.007 0.000 1.272 938 I CB -0.725 37.294 38.000 0.031 0.000 1.029 938 I HN -0.228 nan 8.210 nan 0.000 0.458 939 C N 3.131 122.422 119.300 -0.015 0.000 2.452 939 C HA 0.384 4.842 4.460 -0.002 0.000 0.379 939 C C 1.313 176.319 174.990 0.027 0.000 1.275 939 C CA -0.253 58.775 59.018 0.016 0.000 2.056 939 C CB 0.535 28.295 27.740 0.034 0.000 2.506 939 C HN 0.549 nan 8.230 nan 0.000 0.560 940 T N 1.968 116.558 114.554 0.059 0.000 2.868 940 T HA 0.180 4.528 4.350 -0.002 0.000 0.292 940 T C 1.368 176.124 174.700 0.093 0.000 1.028 940 T CA -0.588 61.547 62.100 0.059 0.000 1.059 940 T CB 0.700 69.616 68.868 0.081 0.000 0.991 940 T HN 0.630 nan 8.240 nan 0.000 0.531 941 I N 0.455 121.074 120.570 0.081 0.000 2.454 941 I HA -0.179 3.990 4.170 -0.002 0.000 0.254 941 I C 1.320 177.501 176.117 0.106 0.000 1.156 941 I CA 1.554 62.924 61.300 0.118 0.000 1.433 941 I CB -0.303 37.748 38.000 0.085 0.000 1.082 941 I HN 0.699 nan 8.210 nan 0.000 0.432 942 D N -0.128 120.328 120.400 0.093 0.000 2.097 942 D HA -0.192 4.447 4.640 -0.002 0.000 0.195 942 D C 2.218 178.533 176.300 0.025 0.000 0.989 942 D CA 1.132 55.177 54.000 0.075 0.000 0.827 942 D CB -0.105 40.803 40.800 0.181 0.000 0.966 942 D HN 0.143 nan 8.370 nan 0.000 0.456 943 V N 0.031 119.982 119.914 0.062 0.000 2.270 943 V HA -0.255 3.863 4.120 -0.002 0.000 0.245 943 V C 1.888 178.012 176.094 0.050 0.000 1.043 943 V CA 1.453 63.752 62.300 -0.000 0.000 1.014 943 V CB -0.515 31.339 31.823 0.052 0.000 0.645 943 V HN 0.313 nan 8.190 nan 0.000 0.447 944 Y N -0.726 119.561 120.300 -0.022 0.000 2.193 944 Y HA -0.397 4.152 4.550 -0.003 0.000 0.285 944 Y C 2.511 178.354 175.900 -0.094 0.000 1.166 944 Y CA 2.222 60.308 58.100 -0.023 0.000 1.181 944 Y CB -0.045 38.432 38.460 0.030 0.000 0.976 944 Y HN 0.261 nan 8.280 nan 0.000 0.520 945 M N 0.291 119.830 119.600 -0.102 0.000 2.149 945 M HA -0.231 4.247 4.480 -0.002 0.000 0.261 945 M C 1.833 177.969 176.300 -0.273 0.000 1.064 945 M CA 1.681 56.855 55.300 -0.210 0.000 1.102 945 M CB -0.527 32.014 32.600 -0.098 0.000 1.369 945 M HN 0.362 nan 8.290 nan 0.000 0.408 946 I N -1.034 119.405 120.570 -0.217 0.000 2.226 946 I HA -0.361 3.808 4.170 -0.002 0.000 0.245 946 I C 2.190 178.098 176.117 -0.347 0.000 1.100 946 I CA 1.398 62.574 61.300 -0.207 0.000 1.374 946 I CB -0.461 37.477 38.000 -0.103 0.000 1.057 946 I HN 0.310 nan 8.210 nan 0.000 0.413 947 M N -0.251 119.067 119.600 -0.471 0.000 2.159 947 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 947 M C 2.301 177.650 176.300 -1.586 0.000 1.063 947 M CA 1.403 56.117 55.300 -0.977 0.000 1.110 947 M CB -0.415 31.686 32.600 -0.831 0.000 1.374 947 M HN 0.083 nan 8.290 nan 0.000 0.411 948 V N 0.322 119.604 119.914 -1.054 0.000 2.379 948 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 948 V C 2.128 177.897 176.094 -0.543 0.000 1.044 948 V CA 1.726 63.570 62.300 -0.760 0.000 1.036 948 V CB -0.645 30.832 31.823 -0.576 0.000 0.664 948 V HN 0.414 nan 8.190 nan 0.000 0.453 949 K N -0.384 119.751 120.400 -0.442 0.000 2.152 949 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 949 K C 2.099 178.501 176.600 -0.330 0.000 1.048 949 K CA 1.797 57.905 56.287 -0.298 0.000 0.933 949 K CB -0.552 31.816 32.500 -0.220 0.000 0.721 949 K HN 0.475 nan 8.250 nan 0.000 0.447 950 C N -0.434 118.551 119.300 -0.524 0.000 2.432 950 C HA -0.067 4.392 4.460 -0.002 0.000 0.282 950 C C 1.042 175.735 174.990 -0.494 0.000 1.388 950 C CA -0.052 58.683 59.018 -0.472 0.000 1.777 950 C CB -0.717 26.698 27.740 -0.542 0.000 1.882 950 C HN 0.554 nan 8.230 nan 0.000 0.520 951 W N -0.097 120.818 121.300 -0.642 0.000 2.937 951 W HA 0.417 5.077 4.660 -0.001 0.000 0.435 951 W C 0.074 176.210 176.519 -0.640 0.000 0.912 951 W CA -1.169 55.462 57.345 -1.190 0.000 2.209 951 W CB -1.040 27.783 29.460 -1.062 0.000 1.144 951 W HN 0.171 nan 8.180 nan 0.000 0.762 952 M N 0.538 120.064 119.600 -0.124 0.000 2.238 952 M HA 0.096 4.574 4.480 -0.002 0.000 0.347 952 M C 1.446 177.849 176.300 0.172 0.000 1.173 952 M CA -0.052 55.257 55.300 0.015 0.000 1.147 952 M CB 0.858 33.457 32.600 -0.001 0.000 1.547 952 M HN -0.006 nan 8.290 nan 0.000 0.455 953 I N 0.412 121.088 120.570 0.177 0.000 2.439 953 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 953 I C 0.731 176.955 176.117 0.179 0.000 1.139 953 I CA 0.734 62.175 61.300 0.236 0.000 1.438 953 I CB -0.144 37.953 38.000 0.163 0.000 1.085 953 I HN 0.626 nan 8.210 nan 0.000 0.427 954 D N 1.143 121.614 120.400 0.118 0.000 2.336 954 D HA 0.207 4.846 4.640 -0.002 0.000 0.249 954 D C 0.999 177.358 176.300 0.098 0.000 1.213 954 D CA 0.216 54.268 54.000 0.087 0.000 0.870 954 D CB 1.521 42.352 40.800 0.052 0.000 1.076 954 D HN 0.171 nan 8.370 nan 0.000 0.483 955 A N 4.431 127.315 122.820 0.105 0.000 1.883 955 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 955 A C 1.698 179.324 177.584 0.070 0.000 1.186 955 A CA 1.457 53.561 52.037 0.111 0.000 0.624 955 A CB -0.297 18.760 19.000 0.095 0.000 0.822 955 A HN 0.722 nan 8.150 nan 0.000 0.444 956 D N -0.154 120.275 120.400 0.047 0.000 2.310 956 D HA -0.041 4.598 4.640 -0.002 0.000 0.212 956 D C 1.267 177.574 176.300 0.012 0.000 0.965 956 D CA 1.099 55.115 54.000 0.027 0.000 0.879 956 D CB -0.068 40.745 40.800 0.021 0.000 0.921 956 D HN 0.367 nan 8.370 nan 0.000 0.510 957 S N 0.142 115.850 115.700 0.014 0.000 2.631 957 S HA 0.066 4.535 4.470 -0.002 0.000 0.217 957 S C 0.737 175.321 174.600 -0.027 0.000 0.958 957 S CA -0.071 58.125 58.200 -0.006 0.000 0.920 957 S CB 0.435 63.633 63.200 -0.002 0.000 0.776 957 S HN 0.182 nan 8.310 nan 0.000 0.517 958 R N 1.581 122.068 120.500 -0.021 0.000 2.532 958 R HA 0.394 4.733 4.340 -0.002 0.000 0.272 958 R C -2.664 173.584 176.300 -0.087 0.000 1.032 958 R CA -2.032 54.035 56.100 -0.055 0.000 1.089 958 R CB -0.037 30.255 30.300 -0.015 0.000 1.098 958 R HN 0.032 nan 8.270 nan 0.000 0.526 959 P HA 0.013 nan 4.420 nan 0.000 0.272 959 P C -0.831 176.348 177.300 -0.202 0.000 1.254 959 P CA 0.005 63.019 63.100 -0.143 0.000 0.795 959 P CB 0.578 32.191 31.700 -0.145 0.000 1.022 960 K N 0.398 120.686 120.400 -0.187 0.000 2.259 960 K HA 0.287 4.606 4.320 -0.002 0.000 0.252 960 K C 0.960 177.441 176.600 -0.200 0.000 0.936 960 K CA -0.608 55.562 56.287 -0.195 0.000 0.810 960 K CB 0.868 33.318 32.500 -0.083 0.000 1.143 960 K HN 0.344 nan 8.250 nan 0.000 0.427 961 F N 1.879 121.763 119.950 -0.109 0.000 2.161 961 F HA -0.246 4.279 4.527 -0.002 0.000 0.300 961 F C 2.167 177.900 175.800 -0.111 0.000 1.089 961 F CA 1.451 59.350 58.000 -0.167 0.000 1.282 961 F CB 0.029 38.930 39.000 -0.166 0.000 1.010 961 F HN 0.510 nan 8.300 nan 0.000 0.485 962 R N 0.446 121.001 120.500 0.091 0.000 2.081 962 R HA -0.153 4.185 4.340 -0.002 0.000 0.235 962 R C 1.769 178.086 176.300 0.029 0.000 1.131 962 R CA 1.745 57.874 56.100 0.049 0.000 0.960 962 R CB -0.880 29.436 30.300 0.026 0.000 0.856 962 R HN 0.310 nan 8.270 nan 0.000 0.436 963 E N 0.777 120.979 120.200 0.004 0.000 2.110 963 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 963 E C 1.824 178.441 176.600 0.029 0.000 0.988 963 E CA 0.836 57.236 56.400 -0.001 0.000 0.804 963 E CB -0.072 29.611 29.700 -0.028 0.000 0.745 963 E HN 0.101 nan 8.360 nan 0.000 0.458 964 L N 0.736 121.978 121.223 0.032 0.000 2.141 964 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 964 L C 1.976 178.970 176.870 0.207 0.000 1.094 964 L CA 1.337 56.249 54.840 0.119 0.000 0.763 964 L CB -0.141 41.898 42.059 -0.033 0.000 0.908 964 L HN 0.141 nan 8.230 nan 0.000 0.437 965 I N -1.486 119.145 120.570 0.102 0.000 2.394 965 I HA -0.284 3.885 4.170 -0.002 0.000 0.251 965 I C 2.249 178.432 176.117 0.111 0.000 1.136 965 I CA 1.073 62.428 61.300 0.092 0.000 1.425 965 I CB -0.151 37.877 38.000 0.047 0.000 1.079 965 I HN 0.181 nan 8.210 nan 0.000 0.425 966 I N 0.130 120.748 120.570 0.081 0.000 2.193 966 I HA -0.203 3.966 4.170 -0.002 0.000 0.240 966 I C 2.657 178.797 176.117 0.037 0.000 1.084 966 I CA 1.046 62.374 61.300 0.048 0.000 1.365 966 I CB -0.343 37.670 38.000 0.021 0.000 1.064 966 I HN 0.157 nan 8.210 nan 0.000 0.410 967 E N 0.741 120.960 120.200 0.032 0.000 2.070 967 E HA -0.245 4.104 4.350 -0.002 0.000 0.197 967 E C 2.195 178.709 176.600 -0.144 0.000 1.004 967 E CA 1.862 58.217 56.400 -0.075 0.000 0.805 967 E CB -0.274 29.367 29.700 -0.100 0.000 0.744 967 E HN 0.377 nan 8.360 nan 0.000 0.451 968 F N 0.894 120.802 119.950 -0.069 0.000 2.113 968 F HA -0.135 4.390 4.527 -0.003 0.000 0.297 968 F C 2.834 178.594 175.800 -0.068 0.000 1.103 968 F CA 1.056 59.015 58.000 -0.067 0.000 1.248 968 F CB -0.427 38.578 39.000 0.008 0.000 0.999 968 F HN -0.078 nan 8.300 nan 0.000 0.475 969 S N 0.147 115.938 115.700 0.150 0.000 2.374 969 S HA -0.304 4.165 4.470 -0.002 0.000 0.227 969 S C 2.046 176.652 174.600 0.010 0.000 1.037 969 S CA 1.869 60.111 58.200 0.071 0.000 1.024 969 S CB -0.484 62.750 63.200 0.057 0.000 0.861 969 S HN 0.443 nan 8.310 nan 0.000 0.456 970 K N 1.209 121.589 120.400 -0.033 0.000 2.057 970 K HA -0.051 4.268 4.320 -0.002 0.000 0.207 970 K C 2.051 178.587 176.600 -0.107 0.000 1.049 970 K CA 1.566 57.817 56.287 -0.059 0.000 0.931 970 K CB -0.330 32.125 32.500 -0.075 0.000 0.714 970 K HN 0.323 nan 8.250 nan 0.000 0.440 971 M N 0.738 120.171 119.600 -0.279 0.000 2.296 971 M HA -0.028 4.450 4.480 -0.002 0.000 0.265 971 M C 2.412 178.654 176.300 -0.096 0.000 1.064 971 M CA 1.268 56.304 55.300 -0.439 0.000 1.109 971 M CB -0.382 31.664 32.600 -0.924 0.000 1.396 971 M HN 0.345 nan 8.290 nan 0.000 0.430 972 A N 0.934 123.729 122.820 -0.041 0.000 1.986 972 A HA -0.205 4.113 4.320 -0.002 0.000 0.220 972 A C 2.186 179.784 177.584 0.023 0.000 1.171 972 A CA 1.839 53.887 52.037 0.019 0.000 0.640 972 A CB -0.548 18.476 19.000 0.041 0.000 0.811 972 A HN 0.391 nan 8.150 nan 0.000 0.451 973 R N -0.921 119.596 120.500 0.027 0.000 2.115 973 R HA 0.009 4.348 4.340 -0.002 0.000 0.226 973 R C 0.142 176.479 176.300 0.061 0.000 1.100 973 R CA 1.255 57.378 56.100 0.038 0.000 0.980 973 R CB 0.114 30.434 30.300 0.034 0.000 0.875 973 R HN 0.397 nan 8.270 nan 0.000 0.445 974 D N -0.960 119.517 120.400 0.129 0.000 2.613 974 D HA 0.182 4.821 4.640 -0.002 0.000 0.312 974 D C -2.114 174.297 176.300 0.185 0.000 1.202 974 D CA -2.201 51.876 54.000 0.128 0.000 0.825 974 D CB 0.976 41.852 40.800 0.127 0.000 1.113 974 D HN -0.156 nan 8.370 nan 0.000 0.502 975 P HA -0.138 nan 4.420 nan 0.000 0.216 975 P C 1.577 178.916 177.300 0.066 0.000 1.153 975 P CA 0.809 63.983 63.100 0.123 0.000 0.848 975 P CB 0.403 32.118 31.700 0.024 0.000 0.787 976 Q N -0.753 119.044 119.800 -0.005 0.000 2.170 976 Q HA -0.185 4.154 4.340 -0.002 0.000 0.203 976 Q C 2.443 178.378 176.000 -0.109 0.000 0.976 976 Q CA 1.614 57.391 55.803 -0.044 0.000 0.858 976 Q CB -0.993 27.715 28.738 -0.049 0.000 0.907 976 Q HN 0.257 nan 8.270 nan 0.000 0.433 977 R N -1.351 119.027 120.500 -0.204 0.000 2.139 977 R HA -0.179 4.159 4.340 -0.002 0.000 0.243 977 R C 1.394 177.298 176.300 -0.661 0.000 1.145 977 R CA 2.042 57.845 56.100 -0.496 0.000 0.976 977 R CB -0.083 29.752 30.300 -0.774 0.000 0.866 977 R HN 0.540 nan 8.270 nan 0.000 0.449 978 Y N -1.595 118.681 120.300 -0.040 0.000 2.483 978 Y HA 0.335 4.884 4.550 -0.003 0.000 0.258 978 Y C 0.056 175.935 175.900 -0.035 0.000 1.083 978 Y CA -0.195 57.877 58.100 -0.046 0.000 1.283 978 Y CB 0.801 39.220 38.460 -0.068 0.000 1.178 978 Y HN -0.121 nan 8.280 nan 0.000 0.515 979 L N 0.476 121.749 121.223 0.085 0.000 2.385 979 L HA 0.563 4.901 4.340 -0.002 0.000 0.273 979 L C -1.127 175.750 176.870 0.012 0.000 0.990 979 L CA -0.940 53.927 54.840 0.046 0.000 0.821 979 L CB 2.644 44.731 42.059 0.047 0.000 1.279 979 L HN -0.374 nan 8.230 nan 0.000 0.412 980 V N 4.949 124.870 119.914 0.011 0.000 2.257 980 V HA 0.419 4.538 4.120 -0.002 0.000 0.269 980 V C 0.017 176.126 176.094 0.026 0.000 1.040 980 V CA -0.142 62.161 62.300 0.005 0.000 0.813 980 V CB 0.758 32.576 31.823 -0.007 0.000 1.065 980 V HN 0.476 nan 8.190 nan 0.000 0.457 981 I N 2.538 123.128 120.570 0.034 0.000 2.493 981 I HA 0.405 4.574 4.170 -0.002 0.000 0.298 981 I C 0.407 176.544 176.117 0.033 0.000 0.998 981 I CA -0.726 60.611 61.300 0.061 0.000 1.137 981 I CB 1.753 39.811 38.000 0.097 0.000 1.310 981 I HN 0.420 nan 8.210 nan 0.000 0.445 982 Q N 3.451 123.269 119.800 0.030 0.000 2.263 982 Q HA 0.133 4.471 4.340 -0.002 0.000 0.289 982 Q C 0.955 176.958 176.000 0.005 0.000 1.061 982 Q CA 0.817 56.626 55.803 0.010 0.000 0.927 982 Q CB 0.535 29.274 28.738 0.002 0.000 1.154 982 Q HN 1.041 nan 8.270 nan 0.000 0.378 983 G N 3.699 112.497 108.800 -0.002 0.000 2.273 983 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.280 983 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.280 983 G C 0.286 175.182 174.900 -0.007 0.000 1.047 983 G CA 0.410 45.507 45.100 -0.006 0.000 0.869 983 G HN 0.820 nan 8.290 nan 0.000 0.502 984 D N -0.329 120.066 120.400 -0.009 0.000 2.084 984 D HA -0.009 4.630 4.640 -0.002 0.000 0.194 984 D C 2.166 178.446 176.300 -0.033 0.000 0.990 984 D CA 1.614 55.603 54.000 -0.019 0.000 0.826 984 D CB 0.026 40.813 40.800 -0.021 0.000 0.971 984 D HN 0.634 nan 8.370 nan 0.000 0.453 985 E N -0.518 119.664 120.200 -0.030 0.000 2.051 985 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 985 E C 1.107 177.690 176.600 -0.028 0.000 0.991 985 E CA 1.191 57.571 56.400 -0.033 0.000 0.799 985 E CB -0.040 29.644 29.700 -0.027 0.000 0.748 985 E HN 0.178 nan 8.360 nan 0.000 0.449 986 R N 0.702 121.191 120.500 -0.018 0.000 2.594 986 R HA 0.522 4.861 4.340 -0.002 0.000 0.272 986 R C 0.074 176.368 176.300 -0.010 0.000 1.074 986 R CA 0.758 56.850 56.100 -0.012 0.000 1.105 986 R CB -0.170 30.126 30.300 -0.007 0.000 1.008 986 R HN 0.240 nan 8.270 nan 0.000 0.472 994 D N 2.108 122.598 120.400 0.150 0.000 2.755 994 D HA 0.157 4.795 4.640 -0.002 0.000 0.257 994 D C 0.135 176.555 176.300 0.200 0.000 1.291 994 D CA -0.331 53.764 54.000 0.159 0.000 0.836 994 D CB 0.270 41.104 40.800 0.057 0.000 1.059 994 D HN 0.593 nan 8.370 nan 0.000 0.486 995 S N 0.203 116.094 115.700 0.319 0.000 2.563 995 S HA 0.003 4.472 4.470 -0.002 0.000 0.294 995 S C 1.403 176.189 174.600 0.309 0.000 1.279 995 S CA -0.418 57.969 58.200 0.313 0.000 1.069 995 S CB 1.037 64.517 63.200 0.466 0.000 0.828 995 S HN 0.300 nan 8.310 nan 0.000 0.497 996 N N 0.834 119.650 118.700 0.193 0.000 2.242 996 N HA -0.205 4.534 4.740 -0.002 0.000 0.191 996 N C 1.252 176.902 175.510 0.234 0.000 1.005 996 N CA 1.490 54.638 53.050 0.162 0.000 0.877 996 N CB -0.244 38.306 38.487 0.104 0.000 0.983 996 N HN 0.749 nan 8.380 nan 0.000 0.439 997 F N 0.940 120.996 119.950 0.176 0.000 2.102 997 F HA -0.232 4.294 4.527 -0.003 0.000 0.298 997 F C 2.328 178.283 175.800 0.257 0.000 1.105 997 F CA 1.336 59.447 58.000 0.185 0.000 1.239 997 F CB -0.693 38.416 39.000 0.182 0.000 0.991 997 F HN 0.064 nan 8.300 nan 0.000 0.474 998 Y N 0.639 121.159 120.300 0.366 0.000 2.114 998 Y HA -0.298 4.250 4.550 -0.003 0.000 0.284 998 Y C 2.923 178.889 175.900 0.109 0.000 1.143 998 Y CA 1.460 59.724 58.100 0.273 0.000 1.135 998 Y CB -0.324 38.393 38.460 0.429 0.000 0.980 998 Y HN -0.026 nan 8.280 nan 0.000 0.499 999 R N 0.184 120.751 120.500 0.112 0.000 2.080 999 R HA -0.229 4.109 4.340 -0.002 0.000 0.236 999 R C 2.397 178.680 176.300 -0.029 0.000 1.137 999 R CA 1.425 57.494 56.100 -0.052 0.000 0.943 999 R CB -0.590 29.698 30.300 -0.020 0.000 0.846 999 R HN 0.452 nan 8.270 nan 0.000 0.431 1000 A N 0.620 123.435 122.820 -0.008 0.000 2.019 1000 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 1000 A C 1.953 179.482 177.584 -0.091 0.000 1.164 1000 A CA 0.964 52.971 52.037 -0.049 0.000 0.644 1000 A CB -0.367 18.603 19.000 -0.050 0.000 0.805 1000 A HN 0.294 nan 8.150 nan 0.000 0.449 1001 L N -0.729 120.427 121.223 -0.111 0.000 2.027 1001 L HA -0.046 4.293 4.340 -0.002 0.000 0.206 1001 L C 2.507 179.369 176.870 -0.014 0.000 1.074 1001 L CA 1.978 56.749 54.840 -0.116 0.000 0.745 1001 L CB -0.487 41.517 42.059 -0.091 0.000 0.898 1001 L HN 0.418 nan 8.230 nan 0.000 0.433 1002 M N -1.373 118.238 119.600 0.018 0.000 2.229 1002 M HA -0.156 4.322 4.480 -0.002 0.000 0.264 1002 M C 1.217 177.505 176.300 -0.020 0.000 1.063 1002 M CA 1.478 56.778 55.300 0.001 0.000 1.114 1002 M CB -0.299 32.265 32.600 -0.060 0.000 1.387 1002 M HN 0.208 nan 8.290 nan 0.000 0.420 1003 D N -0.424 119.957 120.400 -0.032 0.000 2.379 1003 D HA -0.037 4.601 4.640 -0.002 0.000 0.208 1003 D C 1.614 177.899 176.300 -0.025 0.000 1.065 1003 D CA 0.376 54.359 54.000 -0.028 0.000 0.848 1003 D CB 0.287 41.069 40.800 -0.031 0.000 0.949 1003 D HN 0.359 nan 8.370 nan 0.000 0.509 1004 E N 0.645 120.826 120.200 -0.032 0.000 2.077 1004 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 1004 E C 0.648 177.237 176.600 -0.018 0.000 0.989 1004 E CA 0.964 57.346 56.400 -0.031 0.000 0.800 1004 E CB 0.346 30.016 29.700 -0.050 0.000 0.746 1004 E HN 0.315 nan 8.360 nan 0.000 0.452 1011 V N 2.410 122.323 119.914 -0.001 0.000 2.513 1011 V HA 0.623 4.742 4.120 -0.002 0.000 0.299 1011 V C -0.749 175.300 176.094 -0.076 0.000 1.035 1011 V CA -0.508 61.763 62.300 -0.048 0.000 0.889 1011 V CB 1.689 33.498 31.823 -0.023 0.000 0.988 1011 V HN 1.174 nan 8.190 nan 0.000 0.440 1012 D N 3.700 124.024 120.400 -0.126 0.000 2.329 1012 D HA 0.347 4.985 4.640 -0.002 0.000 0.246 1012 D C 0.992 177.264 176.300 -0.046 0.000 1.111 1012 D CA -0.099 53.830 54.000 -0.118 0.000 0.941 1012 D CB 1.650 42.344 40.800 -0.178 0.000 1.169 1012 D HN 0.474 nan 8.370 nan 0.000 0.441 1013 A N 1.254 124.068 122.820 -0.010 0.000 1.972 1013 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 1013 A C 1.575 179.167 177.584 0.014 0.000 1.169 1013 A CA 1.343 53.407 52.037 0.045 0.000 0.635 1013 A CB -0.549 18.496 19.000 0.074 0.000 0.810 1013 A HN 0.585 nan 8.150 nan 0.000 0.446 1014 D N 0.282 120.668 120.400 -0.024 0.000 2.182 1014 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 1014 D C 1.908 178.197 176.300 -0.019 0.000 0.986 1014 D CA 1.433 55.418 54.000 -0.026 0.000 0.847 1014 D CB -0.334 40.442 40.800 -0.040 0.000 0.942 1014 D HN 0.704 nan 8.370 nan 0.000 0.467 1015 E N -0.105 120.081 120.200 -0.022 0.000 2.077 1015 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 1015 E C 2.163 178.758 176.600 -0.008 0.000 0.989 1015 E CA 0.730 57.120 56.400 -0.017 0.000 0.800 1015 E CB -0.660 29.027 29.700 -0.021 0.000 0.746 1015 E HN 0.337 nan 8.360 nan 0.000 0.452 1016 Y N 1.000 121.300 120.300 0.000 0.000 2.224 1016 Y HA -0.039 4.510 4.550 -0.002 0.000 0.289 1016 Y C 1.892 177.803 175.900 0.018 0.000 1.146 1016 Y CA 0.245 58.350 58.100 0.009 0.000 1.182 1016 Y CB -0.631 37.842 38.460 0.022 0.000 0.983 1016 Y HN 0.211 nan 8.280 nan 0.000 0.524 1017 L N 0.000 121.235 121.223 0.019 0.000 2.949 1017 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 1017 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1017 L CB 0.000 42.060 42.059 0.002 0.000 0.961 1017 L HN 0.000 nan 8.230 nan 0.000 0.502