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 3omg_1_A DATA FIRST_RESID 681 DATA SEQUENCE SYKPVFVTEI TDDLHFYVQD VETGTQLEKL MENMRNDIAS HPPXXXXYAP DATA SEQUENCE RRGEFCIAKF VDGEWYRARV EKVESPAKIH VFYIDYGNRE VLPSTRLGTL DATA SEQUENCE SPAFSTRVLP AQATEYAFAF IQVPQDDDAR TDAVDSVVRD IQNTQCLLNV DATA SEQUENCE EHLSAGCPHV TLQFADSKGD VGLGLVKEGL VMVEVRKEKQ FQKVITEYLN DATA SEQUENCE AQESAKSARL NLWRYGD 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.606 174.600 0.011 0.000 1.055 681 S CA 0.000 58.242 58.200 0.070 0.000 1.107 681 S CB 0.000 63.221 63.200 0.034 0.000 0.593 682 Y N 2.931 123.245 120.300 0.023 0.000 2.319 682 Y HA 0.458 5.149 4.550 0.236 0.000 0.328 682 Y C 0.855 176.764 175.900 0.015 0.000 1.133 682 Y CA 0.187 58.295 58.100 0.014 0.000 1.265 682 Y CB 1.089 39.560 38.460 0.019 0.000 1.218 682 Y HN 0.675 nan 8.280 nan 0.000 0.508 683 K N 4.525 124.990 120.400 0.108 0.000 2.203 683 K HA 0.586 5.052 4.320 0.242 0.000 0.251 683 K C -3.238 173.419 176.600 0.095 0.000 0.944 683 K CA -2.284 54.052 56.287 0.081 0.000 0.829 683 K CB 1.940 34.463 32.500 0.038 0.000 1.125 683 K HN 0.197 nan 8.250 nan 0.000 0.430 684 P HA 0.018 nan 4.420 nan 0.000 0.276 684 P C -0.524 176.838 177.300 0.103 0.000 1.235 684 P CA -0.420 62.738 63.100 0.097 0.000 0.772 684 P CB 1.164 32.918 31.700 0.090 0.000 0.871 685 V N 0.825 120.807 119.914 0.114 0.000 3.007 685 V HA 0.627 4.892 4.120 0.242 0.000 0.311 685 V C -1.159 175.045 176.094 0.184 0.000 1.120 685 V CA -1.192 61.193 62.300 0.141 0.000 0.980 685 V CB 2.210 34.109 31.823 0.126 0.000 1.033 685 V HN 0.317 nan 8.190 nan 0.000 0.429 686 F N 2.876 122.861 119.950 0.059 0.000 2.388 686 F HA 0.731 5.417 4.527 0.265 0.000 0.358 686 F C -0.041 175.805 175.800 0.076 0.000 1.122 686 F CA -0.740 57.295 58.000 0.057 0.000 1.056 686 F CB 1.523 40.550 39.000 0.045 0.000 1.155 686 F HN 0.507 nan 8.300 nan 0.000 0.461 687 V N 6.509 126.144 119.914 -0.466 0.000 2.427 687 V HA 0.095 4.361 4.120 0.242 0.000 0.268 687 V C 0.889 176.782 176.094 -0.334 0.000 1.046 687 V CA 0.676 62.811 62.300 -0.275 0.000 0.970 687 V CB 0.544 32.213 31.823 -0.257 0.000 1.001 687 V HN 0.977 nan 8.190 nan 0.000 0.476 688 T N 1.098 115.655 114.554 0.004 0.000 3.033 688 T HA 0.227 4.723 4.350 0.242 0.000 0.248 688 T C 0.438 175.206 174.700 0.114 0.000 1.040 688 T CA 0.062 62.231 62.100 0.115 0.000 1.133 688 T CB 0.511 69.514 68.868 0.225 0.000 0.895 688 T HN 0.517 nan 8.240 nan 0.000 0.465 689 E N 0.711 121.020 120.200 0.182 0.000 2.321 689 E HA 0.506 5.001 4.350 0.242 0.000 0.278 689 E C -1.397 175.371 176.600 0.280 0.000 0.902 689 E CA -0.722 55.801 56.400 0.205 0.000 0.758 689 E CB 2.423 32.242 29.700 0.199 0.000 1.213 689 E HN 0.196 nan 8.360 nan 0.000 0.426 690 I N 1.909 122.607 120.570 0.214 0.000 2.404 690 I HA 0.264 4.580 4.170 0.242 0.000 0.293 690 I C 0.931 177.174 176.117 0.210 0.000 0.992 690 I CA -0.649 60.790 61.300 0.231 0.000 1.149 690 I CB 1.119 39.218 38.000 0.164 0.000 1.315 690 I HN 0.439 nan 8.210 nan 0.000 0.446 691 T N 0.268 114.955 114.554 0.221 0.000 2.902 691 T HA 0.278 4.773 4.350 0.242 0.000 0.280 691 T C 0.693 175.460 174.700 0.113 0.000 0.992 691 T CA -0.561 61.637 62.100 0.163 0.000 1.015 691 T CB 1.493 70.445 68.868 0.139 0.000 1.044 691 T HN 0.453 nan 8.240 nan 0.000 0.520 692 D N 0.331 120.775 120.400 0.074 0.000 2.351 692 D HA -0.040 4.745 4.640 0.242 0.000 0.216 692 D C 0.753 177.074 176.300 0.034 0.000 0.968 692 D CA 0.836 54.868 54.000 0.053 0.000 0.899 692 D CB -0.014 40.808 40.800 0.038 0.000 0.907 692 D HN 0.622 nan 8.370 nan 0.000 0.514 693 D N 0.191 120.590 120.400 -0.001 0.000 2.358 693 D HA 0.039 4.825 4.640 0.242 0.000 0.224 693 D C 0.998 177.331 176.300 0.055 0.000 1.123 693 D CA -0.302 53.670 54.000 -0.045 0.000 0.833 693 D CB 0.618 41.280 40.800 -0.230 0.000 0.946 693 D HN -0.043 nan 8.370 nan 0.000 0.505 694 L N 1.130 122.441 121.223 0.146 0.000 3.717 694 L HA -0.265 4.221 4.340 0.242 0.000 0.414 694 L C -0.476 176.621 176.870 0.379 0.000 1.228 694 L CA 0.990 55.998 54.840 0.281 0.000 0.918 694 L CB -1.754 40.475 42.059 0.284 0.000 1.865 694 L HN 0.320 nan 8.230 nan 0.000 0.922 695 H N -0.696 118.392 119.070 0.030 0.000 2.570 695 H HA 0.811 5.499 4.556 0.220 0.000 0.342 695 H C -0.244 175.060 175.328 -0.040 0.000 1.245 695 H CA -0.198 55.735 56.048 -0.191 0.000 1.318 695 H CB 1.250 30.834 29.762 -0.297 0.000 1.694 695 H HN 0.198 nan 8.280 nan 0.000 0.592 696 F N -1.504 118.351 119.950 -0.158 0.000 2.678 696 F HA 0.386 5.047 4.527 0.223 0.000 0.308 696 F C -2.109 173.559 175.800 -0.220 0.000 1.118 696 F CA -1.260 56.676 58.000 -0.107 0.000 0.959 696 F CB 0.615 39.542 39.000 -0.123 0.000 1.305 696 F HN 0.294 nan 8.300 nan 0.000 0.443 697 Y N 1.847 122.256 120.300 0.181 0.000 2.361 697 Y HA 0.687 5.379 4.550 0.236 0.000 0.332 697 Y C 0.150 176.151 175.900 0.168 0.000 1.101 697 Y CA -0.996 57.162 58.100 0.096 0.000 1.137 697 Y CB 2.076 40.587 38.460 0.085 0.000 1.207 697 Y HN 0.710 nan 8.280 nan 0.000 0.463 698 V N 0.389 120.471 119.914 0.280 0.000 3.040 698 V HA 0.651 4.916 4.120 0.242 0.000 0.312 698 V C -1.218 174.987 176.094 0.186 0.000 1.115 698 V CA -1.007 61.441 62.300 0.247 0.000 0.998 698 V CB 2.118 34.118 31.823 0.295 0.000 1.042 698 V HN 0.794 nan 8.190 nan 0.000 0.433 699 Q N 1.425 121.332 119.800 0.177 0.000 2.312 699 Q HA 0.432 4.918 4.340 0.242 0.000 0.263 699 Q C -1.284 174.795 176.000 0.133 0.000 0.995 699 Q CA -0.645 55.227 55.803 0.115 0.000 0.853 699 Q CB 2.184 30.963 28.738 0.069 0.000 1.300 699 Q HN 0.903 nan 8.270 nan 0.000 0.448 700 D N 1.359 121.815 120.400 0.094 0.000 2.371 700 D HA 0.000 4.786 4.640 0.242 0.000 0.256 700 D C 0.595 176.939 176.300 0.072 0.000 1.193 700 D CA 0.094 54.146 54.000 0.087 0.000 0.881 700 D CB 1.346 42.186 40.800 0.067 0.000 1.143 700 D HN 0.299 nan 8.370 nan 0.000 0.473 701 V N 4.207 124.172 119.914 0.086 0.000 2.490 701 V HA -0.207 4.058 4.120 0.242 0.000 0.250 701 V C 2.076 178.195 176.094 0.042 0.000 1.061 701 V CA 1.674 64.016 62.300 0.069 0.000 1.064 701 V CB -0.563 31.312 31.823 0.087 0.000 0.670 701 V HN 0.647 nan 8.190 nan 0.000 0.461 702 E N 0.211 120.436 120.200 0.043 0.000 2.265 702 E HA -0.167 4.328 4.350 0.242 0.000 0.196 702 E C 1.878 178.491 176.600 0.022 0.000 0.996 702 E CA 1.616 58.035 56.400 0.031 0.000 0.832 702 E CB -0.081 29.639 29.700 0.033 0.000 0.756 702 E HN 0.811 nan 8.360 nan 0.000 0.491 703 T N -4.083 110.483 114.554 0.019 0.000 3.085 703 T HA 0.217 4.712 4.350 0.242 0.000 0.264 703 T C 1.657 176.356 174.700 -0.003 0.000 1.019 703 T CA 0.129 62.234 62.100 0.009 0.000 0.910 703 T CB 0.799 69.673 68.868 0.009 0.000 1.059 703 T HN 0.091 nan 8.240 nan 0.000 0.542 704 G N 2.169 110.965 108.800 -0.006 0.000 2.440 704 G HA2 -0.205 3.901 3.960 0.242 0.000 0.218 704 G HA3 -0.205 3.901 3.960 0.242 0.000 0.218 704 G C 1.489 176.375 174.900 -0.023 0.000 1.154 704 G CA 1.482 46.566 45.100 -0.027 0.000 0.767 704 G HN 0.516 nan 8.290 nan 0.000 0.552 705 T N 0.920 115.467 114.554 -0.011 0.000 2.708 705 T HA -0.136 4.360 4.350 0.242 0.000 0.266 705 T C 2.516 177.215 174.700 -0.001 0.000 1.037 705 T CA 1.749 63.846 62.100 -0.006 0.000 1.146 705 T CB -0.229 68.638 68.868 -0.000 0.000 0.865 705 T HN 0.344 nan 8.240 nan 0.000 0.435 706 Q N 0.513 120.313 119.800 0.001 0.000 2.084 706 Q HA -0.001 4.484 4.340 0.242 0.000 0.202 706 Q C 2.266 178.270 176.000 0.007 0.000 0.978 706 Q CA 0.981 56.788 55.803 0.006 0.000 0.844 706 Q CB -0.508 28.234 28.738 0.007 0.000 0.898 706 Q HN 0.322 nan 8.270 nan 0.000 0.426 707 L N 0.961 122.182 121.223 -0.004 0.000 2.012 707 L HA -0.228 4.257 4.340 0.242 0.000 0.210 707 L C 2.128 179.004 176.870 0.010 0.000 1.073 707 L CA 2.026 56.864 54.840 -0.004 0.000 0.748 707 L CB -0.497 41.538 42.059 -0.040 0.000 0.891 707 L HN 0.261 nan 8.230 nan 0.000 0.431 708 E N -0.658 119.544 120.200 0.004 0.000 2.058 708 E HA -0.320 4.175 4.350 0.242 0.000 0.194 708 E C 2.186 178.787 176.600 0.001 0.000 0.997 708 E CA 1.457 57.862 56.400 0.007 0.000 0.801 708 E CB -0.085 29.613 29.700 -0.003 0.000 0.746 708 E HN 0.332 nan 8.360 nan 0.000 0.450 709 K N 0.616 121.019 120.400 0.005 0.000 2.032 709 K HA -0.173 4.292 4.320 0.242 0.000 0.209 709 K C 2.061 178.670 176.600 0.015 0.000 1.048 709 K CA 1.211 57.504 56.287 0.010 0.000 0.927 709 K CB -0.683 31.828 32.500 0.017 0.000 0.712 709 K HN 0.181 nan 8.250 nan 0.000 0.441 710 L N 0.079 121.317 121.223 0.026 0.000 2.012 710 L HA -0.163 4.323 4.340 0.242 0.000 0.210 710 L C 2.094 178.921 176.870 -0.073 0.000 1.073 710 L CA 1.753 56.618 54.840 0.041 0.000 0.748 710 L CB -0.432 41.667 42.059 0.067 0.000 0.891 710 L HN 0.260 nan 8.230 nan 0.000 0.431 711 M N -0.768 118.793 119.600 -0.065 0.000 2.086 711 M HA -0.229 4.396 4.480 0.242 0.000 0.261 711 M C 2.249 178.459 176.300 -0.150 0.000 1.067 711 M CA 1.662 56.890 55.300 -0.120 0.000 1.116 711 M CB -1.370 31.203 32.600 -0.044 0.000 1.348 711 M HN 0.427 nan 8.290 nan 0.000 0.407 712 E N 0.436 120.584 120.200 -0.086 0.000 2.058 712 E HA -0.227 4.269 4.350 0.242 0.000 0.194 712 E C 1.676 178.222 176.600 -0.090 0.000 0.997 712 E CA 1.711 58.068 56.400 -0.071 0.000 0.801 712 E CB -0.049 29.633 29.700 -0.031 0.000 0.746 712 E HN 0.640 nan 8.360 nan 0.000 0.450 713 N N -0.140 118.516 118.700 -0.073 0.000 2.216 713 N HA -0.114 4.771 4.740 0.242 0.000 0.183 713 N C 1.969 177.333 175.510 -0.244 0.000 1.017 713 N CA 0.962 53.996 53.050 -0.026 0.000 0.861 713 N CB -0.090 38.491 38.487 0.156 0.000 0.986 713 N HN 0.163 nan 8.380 nan 0.000 0.428 714 M N 0.881 120.064 119.600 -0.695 0.000 2.108 714 M HA -0.149 4.476 4.480 0.242 0.000 0.261 714 M C 1.836 177.790 176.300 -0.576 0.000 1.066 714 M CA 1.640 56.158 55.300 -1.303 0.000 1.107 714 M CB 0.097 31.998 32.600 -1.165 0.000 1.356 714 M HN 0.059 nan 8.290 nan 0.000 0.406 715 R N -0.355 119.944 120.500 -0.335 0.000 2.115 715 R HA -0.069 4.416 4.340 0.242 0.000 0.226 715 R C 2.094 178.322 176.300 -0.120 0.000 1.100 715 R CA 1.424 57.412 56.100 -0.187 0.000 0.980 715 R CB -0.571 29.656 30.300 -0.121 0.000 0.875 715 R HN 0.573 nan 8.270 nan 0.000 0.445 716 N N 0.801 119.442 118.700 -0.098 0.000 2.166 716 N HA -0.192 4.694 4.740 0.242 0.000 0.186 716 N C 1.200 176.703 175.510 -0.010 0.000 1.019 716 N CA 1.482 54.510 53.050 -0.036 0.000 0.856 716 N CB 0.037 38.517 38.487 -0.012 0.000 0.993 716 N HN 0.125 nan 8.380 nan 0.000 0.426 717 D N 0.269 120.652 120.400 -0.027 0.000 2.183 717 D HA 0.006 4.792 4.640 0.242 0.000 0.203 717 D C 2.089 178.387 176.300 -0.003 0.000 0.969 717 D CA 0.595 54.610 54.000 0.026 0.000 0.842 717 D CB 0.084 40.958 40.800 0.122 0.000 0.957 717 D HN 0.293 nan 8.370 nan 0.000 0.484 718 I N 0.387 120.884 120.570 -0.122 0.000 2.252 718 I HA -0.183 4.132 4.170 0.242 0.000 0.245 718 I C 2.409 178.466 176.117 -0.100 0.000 1.102 718 I CA 0.960 62.141 61.300 -0.198 0.000 1.385 718 I CB -0.263 37.483 38.000 -0.423 0.000 1.064 718 I HN 0.014 nan 8.210 nan 0.000 0.414 719 A N 0.259 123.049 122.820 -0.050 0.000 2.024 719 A HA -0.238 4.227 4.320 0.242 0.000 0.220 719 A C 2.402 179.992 177.584 0.009 0.000 1.164 719 A CA 2.292 54.325 52.037 -0.007 0.000 0.643 719 A CB -0.635 18.367 19.000 0.003 0.000 0.806 719 A HN 0.535 nan 8.150 nan 0.000 0.451 720 S N -2.100 113.633 115.700 0.054 0.000 2.511 720 S HA 0.115 4.730 4.470 0.242 0.000 0.214 720 S C 0.268 174.836 174.600 -0.054 0.000 0.997 720 S CA 0.010 58.234 58.200 0.041 0.000 0.908 720 S CB -0.197 63.066 63.200 0.105 0.000 0.803 720 S HN 0.541 nan 8.310 nan 0.000 0.504 721 H N 2.360 121.394 119.070 -0.060 0.000 2.423 721 H HA 0.518 5.220 4.556 0.242 0.000 0.237 721 H C -3.020 172.242 175.328 -0.109 0.000 1.391 721 H CA -1.810 54.198 56.048 -0.066 0.000 1.453 721 H CB 0.555 30.284 29.762 -0.055 0.000 1.484 721 H HN 0.308 nan 8.280 nan 0.000 0.505 722 P HA 0.098 nan 4.420 nan 0.000 0.271 722 P C -1.792 175.476 177.300 -0.054 0.000 1.226 722 P CA -0.983 62.084 63.100 -0.056 0.000 0.765 722 P CB 0.431 32.121 31.700 -0.017 0.000 0.835 729 A N 7.465 129.857 122.820 -0.713 0.000 2.664 729 A HA 0.589 5.054 4.320 0.242 0.000 0.338 729 A C -2.855 174.256 177.584 -0.789 0.000 1.280 729 A CA -1.649 50.068 52.037 -0.535 0.000 0.809 729 A CB -0.167 18.674 19.000 -0.265 0.000 1.114 729 A HN 0.372 nan 8.150 nan 0.000 0.479 730 P HA 0.353 nan 4.420 nan 0.000 0.261 730 P C 0.066 177.270 177.300 -0.160 0.000 1.183 730 P CA 0.629 63.519 63.100 -0.349 0.000 0.761 730 P CB 0.436 32.168 31.700 0.053 0.000 0.785 731 R N 2.596 123.044 120.500 -0.086 0.000 2.771 731 R HA 0.487 4.973 4.340 0.242 0.000 0.274 731 R C 0.021 176.318 176.300 -0.004 0.000 0.987 731 R CA -1.079 54.995 56.100 -0.043 0.000 0.908 731 R CB 0.950 31.215 30.300 -0.058 0.000 1.213 731 R HN 0.558 nan 8.270 nan 0.000 0.468 732 R N 0.333 120.825 120.500 -0.013 0.000 2.585 732 R HA 0.273 4.759 4.340 0.242 0.000 0.275 732 R C 1.102 177.378 176.300 -0.040 0.000 1.018 732 R CA 2.482 58.570 56.100 -0.021 0.000 1.072 732 R CB 0.051 30.334 30.300 -0.028 0.000 0.953 732 R HN 1.603 nan 8.270 nan 0.000 0.419 733 G N 2.658 111.417 108.800 -0.068 0.000 2.225 733 G HA2 -0.319 3.786 3.960 0.242 0.000 0.254 733 G HA3 -0.319 3.786 3.960 0.242 0.000 0.254 733 G C 0.079 174.862 174.900 -0.195 0.000 0.988 733 G CA 0.366 45.391 45.100 -0.125 0.000 0.625 733 G HN 0.645 nan 8.290 nan 0.000 0.527 734 E N -0.119 120.022 120.200 -0.098 0.000 2.331 734 E HA 0.569 5.065 4.350 0.242 0.000 0.272 734 E C 0.180 176.735 176.600 -0.074 0.000 1.036 734 E CA -0.843 55.538 56.400 -0.031 0.000 0.864 734 E CB 0.272 30.041 29.700 0.116 0.000 1.035 734 E HN 0.195 nan 8.360 nan 0.000 0.408 735 F N 2.506 122.528 119.950 0.120 0.000 2.440 735 F HA 0.238 4.910 4.527 0.241 0.000 0.323 735 F C 0.720 176.568 175.800 0.079 0.000 1.192 735 F CA -0.225 57.832 58.000 0.095 0.000 1.252 735 F CB 0.591 39.636 39.000 0.075 0.000 1.214 735 F HN 0.556 nan 8.300 nan 0.000 0.578 736 C N 0.400 119.829 119.300 0.215 0.000 3.284 736 C HA 0.781 5.386 4.460 0.242 0.000 0.348 736 C C -0.717 174.282 174.990 0.014 0.000 1.448 736 C CA -1.659 57.323 59.018 -0.060 0.000 1.223 736 C CB 0.677 28.331 27.740 -0.144 0.000 1.588 736 C HN 0.875 nan 8.230 nan 0.000 0.451 737 I N 0.359 120.899 120.570 -0.050 0.000 2.498 737 I HA 0.875 5.191 4.170 0.242 0.000 0.301 737 I C -0.089 176.246 176.117 0.363 0.000 0.984 737 I CA -0.595 60.801 61.300 0.161 0.000 1.204 737 I CB 1.605 39.654 38.000 0.081 0.000 1.362 737 I HN 1.182 nan 8.210 nan 0.000 0.471 738 A N 4.520 127.639 122.820 0.497 0.000 2.422 738 A HA 0.515 4.980 4.320 0.242 0.000 0.302 738 A C -0.864 176.891 177.584 0.284 0.000 1.041 738 A CA -0.834 51.430 52.037 0.379 0.000 0.708 738 A CB 1.544 20.610 19.000 0.110 0.000 1.257 738 A HN 0.798 nan 8.150 nan 0.000 0.414 739 K N 2.661 122.870 120.400 -0.319 0.000 2.267 739 K HA 0.371 4.836 4.320 0.242 0.000 0.282 739 K C -0.834 175.705 176.600 -0.102 0.000 1.078 739 K CA -0.297 55.575 56.287 -0.692 0.000 0.903 739 K CB 0.236 31.894 32.500 -1.403 0.000 1.111 739 K HN 0.573 nan 8.250 nan 0.000 0.475 740 F N 3.616 123.503 119.950 -0.105 0.000 2.373 740 F HA 0.042 4.713 4.527 0.240 0.000 0.302 740 F C 1.325 177.031 175.800 -0.157 0.000 1.247 740 F CA -0.487 57.430 58.000 -0.138 0.000 1.169 740 F CB 0.741 39.538 39.000 -0.337 0.000 1.309 740 F HN 0.331 nan 8.300 nan 0.000 0.537 741 V N -0.053 119.191 119.914 -1.117 0.000 3.380 741 V HA -0.029 4.237 4.120 0.242 0.000 0.268 741 V C 1.056 176.834 176.094 -0.527 0.000 1.168 741 V CA 1.404 63.237 62.300 -0.778 0.000 1.156 741 V CB -1.230 30.087 31.823 -0.844 0.000 0.785 741 V HN 0.769 nan 8.190 nan 0.000 0.487 742 D N 0.514 120.653 120.400 -0.435 0.000 2.340 742 D HA 0.214 4.999 4.640 0.242 0.000 0.220 742 D C 1.662 177.900 176.300 -0.103 0.000 1.039 742 D CA 0.548 54.449 54.000 -0.165 0.000 0.866 742 D CB 0.014 40.809 40.800 -0.008 0.000 0.913 742 D HN 0.803 nan 8.370 nan 0.000 0.523 743 G N -0.235 108.475 108.800 -0.150 0.000 2.162 743 G HA2 -0.256 3.849 3.960 0.242 0.000 0.260 743 G HA3 -0.256 3.849 3.960 0.242 0.000 0.260 743 G C -0.077 174.722 174.900 -0.168 0.000 0.976 743 G CA 0.112 45.117 45.100 -0.157 0.000 0.655 743 G HN 0.386 nan 8.290 nan 0.000 0.533 744 E N -0.831 119.304 120.200 -0.108 0.000 2.202 744 E HA 0.519 5.014 4.350 0.242 0.000 0.272 744 E C -0.278 176.154 176.600 -0.280 0.000 0.951 744 E CA -0.874 55.422 56.400 -0.173 0.000 0.813 744 E CB 0.816 30.391 29.700 -0.209 0.000 1.151 744 E HN 0.310 nan 8.360 nan 0.000 0.398 745 W N 1.509 122.646 121.300 -0.272 0.000 2.315 745 W HA 0.284 5.090 4.660 0.243 0.000 0.316 745 W C -0.198 176.037 176.519 -0.474 0.000 1.211 745 W CA -0.077 57.148 57.345 -0.199 0.000 1.201 745 W CB 0.443 29.818 29.460 -0.142 0.000 1.184 745 W HN 0.409 nan 8.180 nan 0.000 0.544 746 Y N 0.411 120.890 120.300 0.299 0.000 2.605 746 Y HA 0.492 5.191 4.550 0.247 0.000 0.343 746 Y C 0.374 176.431 175.900 0.262 0.000 1.036 746 Y CA -1.798 56.433 58.100 0.219 0.000 1.065 746 Y CB 1.380 39.906 38.460 0.109 0.000 1.288 746 Y HN 0.131 nan 8.280 nan 0.000 0.481 747 R N 1.306 122.032 120.500 0.376 0.000 2.491 747 R HA 0.696 5.182 4.340 0.242 0.000 0.283 747 R C -0.694 175.756 176.300 0.251 0.000 1.072 747 R CA -0.214 56.038 56.100 0.254 0.000 1.048 747 R CB 0.522 30.924 30.300 0.171 0.000 0.983 747 R HN 0.708 nan 8.270 nan 0.000 0.450 748 A N 2.748 125.677 122.820 0.182 0.000 2.569 748 A HA 0.656 5.121 4.320 0.242 0.000 0.290 748 A C -1.140 176.547 177.584 0.171 0.000 1.136 748 A CA -0.841 51.227 52.037 0.052 0.000 0.710 748 A CB 1.844 20.709 19.000 -0.224 0.000 1.303 748 A HN 0.698 nan 8.150 nan 0.000 0.413 749 R N 0.208 120.767 120.500 0.098 0.000 2.534 749 R HA 0.598 5.083 4.340 0.242 0.000 0.301 749 R C -1.580 174.733 176.300 0.021 0.000 0.961 749 R CA -0.465 55.649 56.100 0.024 0.000 0.871 749 R CB 1.812 32.101 30.300 -0.018 0.000 1.170 749 R HN 0.547 nan 8.270 nan 0.000 0.446 750 V N 4.762 124.683 119.914 0.011 0.000 2.470 750 V HA 0.051 4.317 4.120 0.242 0.000 0.276 750 V C 0.735 176.835 176.094 0.009 0.000 1.040 750 V CA 0.429 62.753 62.300 0.040 0.000 1.008 750 V CB 1.228 33.098 31.823 0.077 0.000 0.990 750 V HN 0.944 nan 8.190 nan 0.000 0.477 751 E N 3.077 123.298 120.200 0.036 0.000 2.244 751 E HA 0.186 4.681 4.350 0.242 0.000 0.196 751 E C 0.549 177.140 176.600 -0.016 0.000 0.939 751 E CA 0.210 56.612 56.400 0.003 0.000 0.884 751 E CB 0.733 30.445 29.700 0.019 0.000 0.850 751 E HN 0.571 nan 8.360 nan 0.000 0.481 752 K N 0.812 121.223 120.400 0.019 0.000 2.561 752 K HA 0.251 4.717 4.320 0.242 0.000 0.254 752 K C -1.706 174.934 176.600 0.067 0.000 0.942 752 K CA -0.336 55.928 56.287 -0.038 0.000 0.818 752 K CB 2.341 34.693 32.500 -0.248 0.000 1.306 752 K HN -0.188 nan 8.250 nan 0.000 0.435 753 V N 4.474 124.412 119.914 0.041 0.000 2.320 753 V HA 0.112 4.378 4.120 0.242 0.000 0.265 753 V C 1.102 177.233 176.094 0.063 0.000 1.048 753 V CA -0.128 62.216 62.300 0.073 0.000 0.865 753 V CB 0.953 32.797 31.823 0.036 0.000 1.043 753 V HN 0.918 nan 8.190 nan 0.000 0.474 754 E N 3.565 123.842 120.200 0.128 0.000 2.122 754 E HA 0.022 4.518 4.350 0.242 0.000 0.190 754 E C 0.775 177.416 176.600 0.068 0.000 0.977 754 E CA 0.976 57.436 56.400 0.099 0.000 0.820 754 E CB 0.501 30.329 29.700 0.213 0.000 0.770 754 E HN 0.821 nan 8.360 nan 0.000 0.462 755 S N -2.120 113.623 115.700 0.070 0.000 2.627 755 S HA 0.199 4.814 4.470 0.242 0.000 0.268 755 S C -2.629 171.998 174.600 0.046 0.000 1.130 755 S CA -0.999 57.228 58.200 0.046 0.000 0.819 755 S CB 1.097 64.322 63.200 0.042 0.000 1.100 755 S HN -0.196 nan 8.310 nan 0.000 0.465 756 P HA 0.108 nan 4.420 nan 0.000 0.221 756 P C 1.187 178.511 177.300 0.039 0.000 1.145 756 P CA 1.771 64.893 63.100 0.036 0.000 0.795 756 P CB -0.145 31.573 31.700 0.028 0.000 0.775 757 A N -1.243 121.597 122.820 0.033 0.000 2.195 757 A HA 0.072 4.537 4.320 0.242 0.000 0.210 757 A C 0.884 178.479 177.584 0.019 0.000 1.165 757 A CA 0.572 52.624 52.037 0.026 0.000 0.806 757 A CB -0.233 18.778 19.000 0.019 0.000 0.847 757 A HN 0.107 nan 8.150 nan 0.000 0.482 758 K N 0.553 120.972 120.400 0.031 0.000 2.646 758 K HA 0.490 4.955 4.320 0.242 0.000 0.210 758 K C -1.644 174.996 176.600 0.067 0.000 1.020 758 K CA -0.056 56.241 56.287 0.016 0.000 1.040 758 K CB 1.152 33.675 32.500 0.039 0.000 1.253 758 K HN 0.223 nan 8.250 nan 0.000 0.532 759 I N 2.293 122.885 120.570 0.038 0.000 2.330 759 I HA 0.177 4.492 4.170 0.242 0.000 0.289 759 I C -0.216 175.925 176.117 0.040 0.000 1.001 759 I CA -0.832 60.525 61.300 0.096 0.000 1.193 759 I CB 0.716 38.773 38.000 0.095 0.000 1.345 759 I HN 0.354 nan 8.210 nan 0.000 0.461 760 H N 5.259 124.342 119.070 0.021 0.000 2.800 760 H HA 0.453 5.153 4.556 0.241 0.000 0.291 760 H C -0.133 175.197 175.328 0.004 0.000 1.076 760 H CA -0.336 55.721 56.048 0.016 0.000 1.452 760 H CB 0.766 30.537 29.762 0.016 0.000 1.461 760 H HN 0.401 nan 8.280 nan 0.000 0.488 761 V N 1.246 121.184 119.914 0.041 0.000 3.046 761 V HA 0.603 4.868 4.120 0.242 0.000 0.316 761 V C -0.910 175.168 176.094 -0.027 0.000 1.104 761 V CA -1.180 61.095 62.300 -0.042 0.000 1.006 761 V CB 2.194 33.890 31.823 -0.212 0.000 1.058 761 V HN 0.532 nan 8.190 nan 0.000 0.440 762 F N 2.734 122.562 119.950 -0.203 0.000 2.507 762 F HA 0.704 5.372 4.527 0.235 0.000 0.328 762 F C -1.259 174.437 175.800 -0.174 0.000 1.136 762 F CA -1.249 56.660 58.000 -0.151 0.000 0.930 762 F CB 1.555 40.514 39.000 -0.067 0.000 1.166 762 F HN 0.577 nan 8.300 nan 0.000 0.436 763 Y N 7.718 127.598 120.300 -0.700 0.000 2.504 763 Y HA 0.204 4.898 4.550 0.240 0.000 0.351 763 Y C 1.636 177.063 175.900 -0.789 0.000 0.988 763 Y CA -0.269 57.511 58.100 -0.535 0.000 1.239 763 Y CB 0.596 38.777 38.460 -0.465 0.000 1.128 763 Y HN 0.672 nan 8.280 nan 0.000 0.525 764 I N -1.648 118.733 120.570 -0.315 0.000 2.614 764 I HA -0.151 4.164 4.170 0.242 0.000 0.258 764 I C 0.765 176.805 176.117 -0.129 0.000 1.189 764 I CA 1.395 62.572 61.300 -0.206 0.000 1.462 764 I CB 0.108 38.206 38.000 0.163 0.000 1.092 764 I HN 0.378 nan 8.210 nan 0.000 0.442 765 D N -0.152 120.191 120.400 -0.094 0.000 2.350 765 D HA 0.029 4.814 4.640 0.242 0.000 0.213 765 D C 1.196 177.149 176.300 -0.578 0.000 1.031 765 D CA 0.952 54.803 54.000 -0.249 0.000 0.861 765 D CB 0.330 40.997 40.800 -0.223 0.000 0.926 765 D HN 0.553 nan 8.370 nan 0.000 0.520 766 Y N -0.847 119.295 120.300 -0.264 0.000 2.572 766 Y HA 0.276 4.968 4.550 0.237 0.000 0.274 766 Y C 1.952 177.621 175.900 -0.385 0.000 1.135 766 Y CA 0.229 58.157 58.100 -0.287 0.000 1.230 766 Y CB 0.931 39.127 38.460 -0.439 0.000 1.293 766 Y HN 0.002 nan 8.280 nan 0.000 0.501 767 G N 1.036 109.508 108.800 -0.546 0.000 2.175 767 G HA2 -0.288 3.818 3.960 0.242 0.000 0.244 767 G HA3 -0.288 3.818 3.960 0.242 0.000 0.244 767 G C -0.078 174.441 174.900 -0.633 0.000 0.982 767 G CA 0.125 44.603 45.100 -1.037 0.000 0.641 767 G HN 0.412 nan 8.290 nan 0.000 0.527 768 N N 0.291 118.789 118.700 -0.337 0.000 2.483 768 N HA 0.550 5.435 4.740 0.242 0.000 0.269 768 N C 0.041 175.586 175.510 0.059 0.000 1.209 768 N CA -0.141 52.851 53.050 -0.097 0.000 0.969 768 N CB 0.934 39.354 38.487 -0.111 0.000 1.173 768 N HN 0.514 nan 8.380 nan 0.000 0.475 769 R N -0.410 120.179 120.500 0.148 0.000 2.832 769 R HA 0.492 4.978 4.340 0.242 0.000 0.271 769 R C -0.719 175.680 176.300 0.164 0.000 0.996 769 R CA -0.779 55.426 56.100 0.175 0.000 0.977 769 R CB 1.696 32.114 30.300 0.198 0.000 1.168 769 R HN 0.757 nan 8.270 nan 0.000 0.482 770 E N 0.821 121.088 120.200 0.112 0.000 2.375 770 E HA 0.264 4.760 4.350 0.242 0.000 0.280 770 E C -1.763 174.819 176.600 -0.031 0.000 0.972 770 E CA -0.627 55.834 56.400 0.102 0.000 0.782 770 E CB 2.313 32.184 29.700 0.284 0.000 1.229 770 E HN 0.216 nan 8.360 nan 0.000 0.439 771 V N 4.495 124.350 119.914 -0.099 0.000 2.370 771 V HA 0.539 4.804 4.120 0.242 0.000 0.283 771 V C -0.713 175.318 176.094 -0.106 0.000 1.023 771 V CA -0.502 61.655 62.300 -0.237 0.000 0.857 771 V CB 0.629 32.215 31.823 -0.396 0.000 0.985 771 V HN 0.489 nan 8.190 nan 0.000 0.443 772 L N 4.715 125.895 121.223 -0.072 0.000 2.415 772 L HA 0.859 5.344 4.340 0.242 0.000 0.256 772 L C -2.854 174.018 176.870 0.004 0.000 1.010 772 L CA -2.094 52.734 54.840 -0.019 0.000 0.826 772 L CB 1.608 43.675 42.059 0.013 0.000 1.405 772 L HN 0.308 nan 8.230 nan 0.000 0.410 773 P HA 0.195 nan 4.420 nan 0.000 0.276 773 P C 0.274 177.615 177.300 0.069 0.000 1.261 773 P CA -0.295 62.827 63.100 0.035 0.000 0.800 773 P CB 1.174 32.889 31.700 0.025 0.000 1.066 774 S N -1.049 114.701 115.700 0.083 0.000 2.469 774 S HA -0.131 4.484 4.470 0.242 0.000 0.238 774 S C 1.571 176.262 174.600 0.152 0.000 0.998 774 S CA 1.658 59.933 58.200 0.125 0.000 0.957 774 S CB -1.921 61.343 63.200 0.107 0.000 0.764 774 S HN 0.663 nan 8.310 nan 0.000 0.514 775 T N -0.341 114.284 114.554 0.119 0.000 3.072 775 T HA 0.099 4.594 4.350 0.242 0.000 0.266 775 T C 1.376 176.184 174.700 0.181 0.000 1.127 775 T CA 0.378 62.560 62.100 0.136 0.000 1.107 775 T CB -0.347 68.572 68.868 0.085 0.000 0.910 775 T HN 0.456 nan 8.240 nan 0.000 0.513 776 R N 0.225 120.808 120.500 0.137 0.000 2.586 776 R HA 0.503 4.989 4.340 0.242 0.000 0.336 776 R C -0.497 175.936 176.300 0.222 0.000 1.060 776 R CA -0.175 55.953 56.100 0.045 0.000 1.079 776 R CB 0.304 30.560 30.300 -0.074 0.000 1.317 776 R HN 0.359 nan 8.270 nan 0.000 0.568 777 L N -0.605 120.854 121.223 0.393 0.000 2.370 777 L HA 0.729 5.214 4.340 0.242 0.000 0.266 777 L C 0.152 177.212 176.870 0.318 0.000 1.002 777 L CA -0.948 54.130 54.840 0.396 0.000 0.818 777 L CB 2.277 44.532 42.059 0.327 0.000 1.325 777 L HN 0.112 nan 8.230 nan 0.000 0.418 778 G N -0.013 108.783 108.800 -0.005 0.000 2.682 778 G HA2 0.475 4.580 3.960 0.242 0.000 0.290 778 G HA3 0.475 4.580 3.960 0.242 0.000 0.290 778 G C -1.262 173.185 174.900 -0.755 0.000 1.425 778 G CA -0.425 44.497 45.100 -0.297 0.000 0.807 778 G HN 0.329 nan 8.290 nan 0.000 0.482 779 T N 0.614 114.863 114.554 -0.508 0.000 2.901 779 T HA 0.288 4.784 4.350 0.242 0.000 0.301 779 T C 0.024 174.585 174.700 -0.232 0.000 1.012 779 T CA 0.146 62.011 62.100 -0.391 0.000 1.135 779 T CB 1.071 69.928 68.868 -0.018 0.000 0.936 779 T HN 0.426 nan 8.240 nan 0.000 0.539 780 L N 4.165 125.310 121.223 -0.129 0.000 2.283 780 L HA 0.388 4.873 4.340 0.242 0.000 0.287 780 L C 0.586 177.479 176.870 0.039 0.000 1.073 780 L CA 0.054 54.893 54.840 -0.002 0.000 0.822 780 L CB 0.660 42.752 42.059 0.055 0.000 1.186 780 L HN 0.641 nan 8.230 nan 0.000 0.436 781 S N 5.933 121.683 115.700 0.084 0.000 2.568 781 S HA 0.229 4.844 4.470 0.242 0.000 0.282 781 S C -1.436 173.127 174.600 -0.062 0.000 1.338 781 S CA -0.679 57.530 58.200 0.015 0.000 1.045 781 S CB 0.746 63.958 63.200 0.020 0.000 0.873 781 S HN 0.668 nan 8.310 nan 0.000 0.516 782 P HA -0.061 nan 4.420 nan 0.000 0.218 782 P C 1.141 178.287 177.300 -0.256 0.000 1.146 782 P CA 1.501 64.516 63.100 -0.141 0.000 0.813 782 P CB -0.114 31.516 31.700 -0.116 0.000 0.778 783 A N -1.768 120.769 122.820 -0.472 0.000 2.125 783 A HA -0.098 4.368 4.320 0.242 0.000 0.219 783 A C 0.962 178.040 177.584 -0.844 0.000 1.156 783 A CA 1.164 52.741 52.037 -0.766 0.000 0.671 783 A CB -1.246 17.080 19.000 -1.123 0.000 0.794 783 A HN 0.187 nan 8.150 nan 0.000 0.459 784 F N -0.134 119.764 119.950 -0.086 0.000 2.805 784 F HA 0.226 4.899 4.527 0.242 0.000 0.317 784 F C 1.150 176.880 175.800 -0.116 0.000 1.146 784 F CA -0.450 57.499 58.000 -0.085 0.000 1.265 784 F CB -0.420 38.535 39.000 -0.076 0.000 0.992 784 F HN 0.129 nan 8.300 nan 0.000 0.511 785 S N -0.563 115.100 115.700 -0.061 0.000 2.617 785 S HA 0.114 4.729 4.470 0.242 0.000 0.259 785 S C 1.542 176.036 174.600 -0.176 0.000 1.301 785 S CA 0.213 58.315 58.200 -0.164 0.000 0.984 785 S CB 0.910 64.009 63.200 -0.168 0.000 0.954 785 S HN 0.340 nan 8.310 nan 0.000 0.572 786 T N -1.270 113.103 114.554 -0.303 0.000 3.113 786 T HA 0.060 4.555 4.350 0.242 0.000 0.263 786 T C 1.525 176.159 174.700 -0.110 0.000 1.143 786 T CA 0.410 62.386 62.100 -0.206 0.000 1.090 786 T CB -0.361 68.353 68.868 -0.258 0.000 0.922 786 T HN 0.648 nan 8.240 nan 0.000 0.521 787 R N 0.412 120.847 120.500 -0.108 0.000 2.093 787 R HA 0.121 4.607 4.340 0.242 0.000 0.224 787 R C 2.402 178.670 176.300 -0.053 0.000 1.101 787 R CA 0.802 56.864 56.100 -0.063 0.000 0.979 787 R CB -0.468 29.798 30.300 -0.057 0.000 0.877 787 R HN 0.300 nan 8.270 nan 0.000 0.441 788 V N 1.078 120.954 119.914 -0.064 0.000 2.307 788 V HA -0.091 4.175 4.120 0.242 0.000 0.245 788 V C 0.702 176.783 176.094 -0.023 0.000 1.045 788 V CA 1.169 63.440 62.300 -0.047 0.000 1.024 788 V CB -0.174 31.613 31.823 -0.060 0.000 0.651 788 V HN 0.149 nan 8.190 nan 0.000 0.449 789 L N 0.195 121.406 121.223 -0.020 0.000 2.470 789 L HA 0.596 5.081 4.340 0.242 0.000 0.268 789 L C -2.918 173.941 176.870 -0.020 0.000 0.964 789 L CA -1.787 53.048 54.840 -0.009 0.000 0.839 789 L CB 2.094 44.159 42.059 0.010 0.000 1.276 789 L HN -0.094 nan 8.230 nan 0.000 0.403 790 P HA 0.240 nan 4.420 nan 0.000 0.271 790 P C -0.948 176.353 177.300 0.002 0.000 1.233 790 P CA -0.287 62.809 63.100 -0.006 0.000 0.789 790 P CB 0.489 32.194 31.700 0.008 0.000 0.951 791 A N 2.211 125.046 122.820 0.025 0.000 2.567 791 A HA -0.049 4.416 4.320 0.242 0.000 0.240 791 A C 1.142 178.739 177.584 0.021 0.000 1.053 791 A CA 0.338 52.403 52.037 0.047 0.000 0.755 791 A CB -0.289 18.787 19.000 0.127 0.000 0.978 791 A HN 0.483 nan 8.150 nan 0.000 0.507 792 Q N 0.696 120.481 119.800 -0.024 0.000 2.424 792 Q HA 0.142 4.627 4.340 0.242 0.000 0.204 792 Q C 0.677 176.654 176.000 -0.039 0.000 0.933 792 Q CA 0.996 56.767 55.803 -0.053 0.000 0.929 792 Q CB 0.070 28.735 28.738 -0.121 0.000 1.037 792 Q HN 0.831 nan 8.270 nan 0.000 0.511 793 A N 0.990 123.803 122.820 -0.012 0.000 2.292 793 A HA 0.564 5.029 4.320 0.242 0.000 0.319 793 A C -0.368 177.306 177.584 0.150 0.000 1.206 793 A CA -0.206 51.879 52.037 0.080 0.000 0.835 793 A CB 0.814 19.852 19.000 0.062 0.000 1.164 793 A HN -0.017 nan 8.150 nan 0.000 0.505 794 T N 1.984 116.575 114.554 0.061 0.000 2.807 794 T HA 0.353 4.848 4.350 0.242 0.000 0.279 794 T C -0.300 174.080 174.700 -0.532 0.000 0.993 794 T CA -0.431 61.533 62.100 -0.226 0.000 0.970 794 T CB 1.329 69.948 68.868 -0.414 0.000 0.950 794 T HN 0.745 nan 8.240 nan 0.000 0.441 795 E N 2.325 122.108 120.200 -0.696 0.000 2.289 795 E HA 0.343 4.839 4.350 0.242 0.000 0.278 795 E C -1.268 174.674 176.600 -1.097 0.000 1.032 795 E CA -0.266 55.516 56.400 -1.031 0.000 0.854 795 E CB 0.521 29.711 29.700 -0.849 0.000 1.046 795 E HN 0.523 nan 8.360 nan 0.000 0.409 796 Y N 0.759 120.479 120.300 -0.967 0.000 2.638 796 Y HA 0.646 5.334 4.550 0.229 0.000 0.339 796 Y C -0.061 174.873 175.900 -1.610 0.000 1.084 796 Y CA -0.726 56.693 58.100 -1.136 0.000 1.068 796 Y CB 1.989 39.803 38.460 -1.076 0.000 1.294 796 Y HN 0.606 nan 8.280 nan 0.000 0.480 797 A N 0.357 122.441 122.820 -1.227 0.000 2.479 797 A HA 0.796 5.261 4.320 0.242 0.000 0.296 797 A C -1.823 175.297 177.584 -0.773 0.000 1.121 797 A CA -0.712 50.605 52.037 -1.199 0.000 0.743 797 A CB 0.639 18.770 19.000 -1.447 0.000 1.323 797 A HN 0.484 nan 8.150 nan 0.000 0.415 798 F N 1.132 120.968 119.950 -0.190 0.000 2.456 798 F HA 0.466 5.011 4.527 0.030 0.000 0.358 798 F C 1.218 176.921 175.800 -0.162 0.000 1.095 798 F CA 0.574 58.541 58.000 -0.055 0.000 1.216 798 F CB 0.901 39.952 39.000 0.085 0.000 1.125 798 F HN 0.665 nan 8.300 nan 0.000 0.549 799 A N 3.307 126.049 122.820 -0.131 0.000 2.407 799 A HA 0.478 4.944 4.320 0.242 0.000 0.248 799 A C -0.064 177.238 177.584 -0.469 0.000 1.082 799 A CA -0.401 51.283 52.037 -0.588 0.000 0.785 799 A CB -0.451 17.683 19.000 -1.444 0.000 1.020 799 A HN 0.856 nan 8.150 nan 0.000 0.489 800 F N -1.872 118.106 119.950 0.047 0.000 2.914 800 F HA -0.221 4.454 4.527 0.246 0.000 0.304 800 F C 0.289 176.156 175.800 0.111 0.000 0.712 800 F CA 0.861 58.816 58.000 -0.076 0.000 1.211 800 F CB -2.675 36.021 39.000 -0.506 0.000 1.515 800 F HN 0.732 nan 8.300 nan 0.000 0.350 801 I N -1.909 118.829 120.570 0.280 0.000 2.689 801 I HA 0.655 4.970 4.170 0.242 0.000 0.299 801 I C -0.156 176.090 176.117 0.215 0.000 1.059 801 I CA -1.071 60.385 61.300 0.261 0.000 1.055 801 I CB 1.988 40.121 38.000 0.222 0.000 1.243 801 I HN -0.005 nan 8.210 nan 0.000 0.425 802 Q N 3.607 123.516 119.800 0.181 0.000 2.243 802 Q HA 0.486 4.971 4.340 0.242 0.000 0.252 802 Q C -0.819 175.263 176.000 0.137 0.000 0.909 802 Q CA -0.975 54.921 55.803 0.155 0.000 0.922 802 Q CB 2.628 31.447 28.738 0.134 0.000 1.215 802 Q HN 0.572 nan 8.270 nan 0.000 0.427 803 V N 4.266 124.263 119.914 0.139 0.000 2.508 803 V HA 0.123 4.389 4.120 0.242 0.000 0.281 803 V C -1.983 174.157 176.094 0.077 0.000 1.041 803 V CA -1.431 60.939 62.300 0.118 0.000 1.016 803 V CB 0.308 32.209 31.823 0.129 0.000 0.984 803 V HN 0.666 nan 8.190 nan 0.000 0.478 804 P HA 0.080 nan 4.420 nan 0.000 0.264 804 P C 0.343 177.657 177.300 0.023 0.000 1.193 804 P CA -0.108 63.003 63.100 0.019 0.000 0.763 804 P CB 0.555 32.246 31.700 -0.014 0.000 0.810 805 Q N 1.891 121.705 119.800 0.022 0.000 2.187 805 Q HA -0.083 4.403 4.340 0.242 0.000 0.199 805 Q C 0.267 176.275 176.000 0.012 0.000 0.957 805 Q CA 0.965 56.781 55.803 0.022 0.000 0.857 805 Q CB -0.679 28.075 28.738 0.028 0.000 0.929 805 Q HN 0.405 nan 8.270 nan 0.000 0.453 806 D N 0.625 121.027 120.400 0.004 0.000 2.417 806 D HA -0.040 4.746 4.640 0.242 0.000 0.250 806 D C 0.122 176.421 176.300 -0.001 0.000 1.166 806 D CA 0.042 54.042 54.000 -0.000 0.000 0.881 806 D CB 0.631 41.426 40.800 -0.009 0.000 1.164 806 D HN 0.073 nan 8.370 nan 0.000 0.467 807 D N 3.032 123.434 120.400 0.003 0.000 2.104 807 D HA -0.163 4.622 4.640 0.242 0.000 0.194 807 D C 1.064 177.366 176.300 0.002 0.000 0.994 807 D CA 1.084 55.087 54.000 0.005 0.000 0.830 807 D CB 0.027 40.831 40.800 0.007 0.000 0.959 807 D HN 0.552 nan 8.370 nan 0.000 0.452 808 D N 0.352 120.751 120.400 -0.001 0.000 2.144 808 D HA -0.045 4.740 4.640 0.242 0.000 0.200 808 D C 2.031 178.322 176.300 -0.015 0.000 0.978 808 D CA 1.033 55.031 54.000 -0.003 0.000 0.833 808 D CB -0.240 40.560 40.800 -0.000 0.000 0.961 808 D HN 0.125 nan 8.370 nan 0.000 0.470 809 A N 0.958 123.762 122.820 -0.027 0.000 1.902 809 A HA -0.187 4.278 4.320 0.242 0.000 0.217 809 A C 2.195 179.758 177.584 -0.035 0.000 1.181 809 A CA 1.528 53.534 52.037 -0.052 0.000 0.623 809 A CB -0.486 18.467 19.000 -0.078 0.000 0.818 809 A HN 0.117 nan 8.150 nan 0.000 0.443 810 R N -0.814 119.679 120.500 -0.013 0.000 2.081 810 R HA -0.113 4.372 4.340 0.242 0.000 0.235 810 R C 2.139 178.448 176.300 0.015 0.000 1.131 810 R CA 1.984 58.088 56.100 0.008 0.000 0.960 810 R CB -0.572 29.739 30.300 0.018 0.000 0.856 810 R HN 0.488 nan 8.270 nan 0.000 0.436 811 T N 1.079 115.639 114.554 0.010 0.000 2.720 811 T HA -0.137 4.359 4.350 0.242 0.000 0.268 811 T C 1.087 175.792 174.700 0.009 0.000 1.037 811 T CA 1.639 63.747 62.100 0.014 0.000 1.144 811 T CB -0.361 68.514 68.868 0.011 0.000 0.864 811 T HN 0.328 nan 8.240 nan 0.000 0.444 812 D N 1.214 121.610 120.400 -0.007 0.000 2.104 812 D HA -0.039 4.746 4.640 0.242 0.000 0.194 812 D C 2.362 178.653 176.300 -0.014 0.000 0.994 812 D CA 1.338 55.328 54.000 -0.017 0.000 0.830 812 D CB -0.528 40.249 40.800 -0.039 0.000 0.959 812 D HN 0.410 nan 8.370 nan 0.000 0.452 813 A N 0.545 123.356 122.820 -0.014 0.000 1.877 813 A HA -0.141 4.324 4.320 0.242 0.000 0.216 813 A C 2.569 180.170 177.584 0.028 0.000 1.186 813 A CA 1.422 53.455 52.037 -0.007 0.000 0.620 813 A CB -0.853 18.145 19.000 -0.004 0.000 0.822 813 A HN 0.140 nan 8.150 nan 0.000 0.443 814 V N 0.755 120.699 119.914 0.051 0.000 2.287 814 V HA -0.288 3.978 4.120 0.242 0.000 0.248 814 V C 2.242 178.372 176.094 0.060 0.000 1.053 814 V CA 2.454 64.801 62.300 0.078 0.000 1.027 814 V CB -0.922 30.947 31.823 0.077 0.000 0.646 814 V HN 0.501 nan 8.190 nan 0.000 0.447 815 D N -0.387 120.036 120.400 0.038 0.000 2.123 815 D HA -0.154 4.631 4.640 0.242 0.000 0.196 815 D C 2.424 178.740 176.300 0.026 0.000 0.992 815 D CA 1.731 55.748 54.000 0.029 0.000 0.833 815 D CB -0.391 40.420 40.800 0.017 0.000 0.954 815 D HN 0.401 nan 8.370 nan 0.000 0.455 816 S N -0.311 115.400 115.700 0.018 0.000 2.353 816 S HA -0.149 4.467 4.470 0.242 0.000 0.222 816 S C 2.129 176.750 174.600 0.034 0.000 1.035 816 S CA 1.277 59.486 58.200 0.015 0.000 1.025 816 S CB -0.332 62.865 63.200 -0.005 0.000 0.902 816 S HN 0.065 nan 8.310 nan 0.000 0.440 817 V N 1.397 121.335 119.914 0.040 0.000 2.407 817 V HA -0.105 4.160 4.120 0.242 0.000 0.248 817 V C 2.474 178.598 176.094 0.050 0.000 1.055 817 V CA 1.650 63.984 62.300 0.056 0.000 1.049 817 V CB -0.683 31.210 31.823 0.116 0.000 0.662 817 V HN 0.414 nan 8.190 nan 0.000 0.455 818 V N -0.148 119.797 119.914 0.052 0.000 2.261 818 V HA -0.280 3.985 4.120 0.242 0.000 0.246 818 V C 2.620 178.734 176.094 0.034 0.000 1.047 818 V CA 2.173 64.499 62.300 0.043 0.000 1.015 818 V CB -0.740 31.112 31.823 0.048 0.000 0.642 818 V HN 0.460 nan 8.190 nan 0.000 0.446 819 R N -0.243 120.277 120.500 0.034 0.000 2.091 819 R HA -0.179 4.306 4.340 0.242 0.000 0.238 819 R C 1.971 178.296 176.300 0.041 0.000 1.136 819 R CA 1.857 57.975 56.100 0.029 0.000 0.959 819 R CB -0.341 29.972 30.300 0.021 0.000 0.856 819 R HN 0.548 nan 8.270 nan 0.000 0.437 820 D N -0.385 120.059 120.400 0.073 0.000 2.240 820 D HA -0.011 4.774 4.640 0.242 0.000 0.206 820 D C 1.727 178.138 176.300 0.184 0.000 0.963 820 D CA 0.946 55.035 54.000 0.149 0.000 0.863 820 D CB 0.340 41.300 40.800 0.268 0.000 0.973 820 D HN 0.398 nan 8.370 nan 0.000 0.501 821 I N -3.025 117.591 120.570 0.077 0.000 4.592 821 I HA 0.189 4.504 4.170 0.242 0.000 0.329 821 I C 0.484 176.547 176.117 -0.089 0.000 1.309 821 I CA -0.344 60.952 61.300 -0.006 0.000 1.243 821 I CB 0.488 38.421 38.000 -0.111 0.000 1.241 821 I HN -0.312 nan 8.210 nan 0.000 0.434 822 Q N 3.013 122.780 119.800 -0.054 0.000 2.330 822 Q HA 0.001 4.487 4.340 0.242 0.000 0.279 822 Q C -0.262 175.666 176.000 -0.121 0.000 1.024 822 Q CA 0.466 56.224 55.803 -0.076 0.000 0.900 822 Q CB 0.345 29.078 28.738 -0.007 0.000 1.221 822 Q HN 0.474 nan 8.270 nan 0.000 0.396 823 N N 1.842 120.390 118.700 -0.252 0.000 2.740 823 N HA -0.165 4.720 4.740 0.242 0.000 0.248 823 N C -0.982 174.338 175.510 -0.318 0.000 1.062 823 N CA 1.531 54.400 53.050 -0.302 0.000 0.704 823 N CB -1.335 37.208 38.487 0.094 0.000 0.968 823 N HN 0.770 nan 8.380 nan 0.000 0.547 824 T N -3.829 110.383 114.554 -0.571 0.000 2.883 824 T HA 0.458 4.953 4.350 0.242 0.000 0.296 824 T C -0.311 174.241 174.700 -0.246 0.000 1.117 824 T CA -0.883 61.099 62.100 -0.198 0.000 1.006 824 T CB 2.742 71.588 68.868 -0.037 0.000 1.191 824 T HN 0.141 nan 8.240 nan 0.000 0.508 825 Q N 0.318 120.183 119.800 0.109 0.000 2.279 825 Q HA 0.559 5.044 4.340 0.242 0.000 0.256 825 Q C -1.119 174.929 176.000 0.079 0.000 0.937 825 Q CA -0.598 55.303 55.803 0.163 0.000 0.933 825 Q CB 0.480 29.367 28.738 0.248 0.000 1.189 825 Q HN 0.840 nan 8.270 nan 0.000 0.417 826 C N 2.947 122.274 119.300 0.045 0.000 2.973 826 C HA 0.636 5.241 4.460 0.242 0.000 0.329 826 C C -0.662 174.361 174.990 0.054 0.000 1.327 826 C CA -0.834 58.195 59.018 0.019 0.000 1.632 826 C CB 1.320 29.017 27.740 -0.072 0.000 2.098 826 C HN 0.807 nan 8.230 nan 0.000 0.469 827 L N 1.720 122.978 121.223 0.058 0.000 2.325 827 L HA 0.760 5.246 4.340 0.242 0.000 0.278 827 L C -0.614 176.384 176.870 0.214 0.000 1.023 827 L CA -0.383 54.541 54.840 0.140 0.000 0.811 827 L CB 1.283 43.422 42.059 0.134 0.000 1.249 827 L HN 0.500 nan 8.230 nan 0.000 0.431 828 L N 2.729 124.074 121.223 0.203 0.000 2.431 828 L HA 0.570 5.056 4.340 0.242 0.000 0.266 828 L C -1.359 175.378 176.870 -0.222 0.000 0.978 828 L CA -0.348 54.510 54.840 0.030 0.000 0.822 828 L CB 2.259 44.270 42.059 -0.081 0.000 1.310 828 L HN 0.610 nan 8.230 nan 0.000 0.409 829 N N 2.989 121.409 118.700 -0.466 0.000 2.410 829 N HA 0.425 5.311 4.740 0.242 0.000 0.287 829 N C -1.457 173.805 175.510 -0.414 0.000 1.044 829 N CA -0.428 52.231 53.050 -0.652 0.000 0.881 829 N CB 2.248 39.960 38.487 -1.293 0.000 1.405 829 N HN 0.348 nan 8.380 nan 0.000 0.490 830 V N 3.831 123.543 119.914 -0.337 0.000 2.479 830 V HA 0.092 4.357 4.120 0.242 0.000 0.281 830 V C 1.033 177.028 176.094 -0.166 0.000 1.031 830 V CA 0.248 62.376 62.300 -0.285 0.000 1.038 830 V CB 1.003 32.708 31.823 -0.197 0.000 0.981 830 V HN 0.752 nan 8.190 nan 0.000 0.478 831 E N 3.428 123.513 120.200 -0.191 0.000 2.110 831 E HA 0.119 4.615 4.350 0.242 0.000 0.193 831 E C 0.189 176.877 176.600 0.147 0.000 0.950 831 E CA 0.747 57.118 56.400 -0.048 0.000 0.840 831 E CB 0.388 29.900 29.700 -0.314 0.000 0.809 831 E HN 1.035 nan 8.360 nan 0.000 0.465 832 H N -2.229 116.816 119.070 -0.042 0.000 3.068 832 H HA 0.483 5.186 4.556 0.245 0.000 0.342 832 H C -0.846 174.471 175.328 -0.018 0.000 1.284 832 H CA -0.759 55.309 56.048 0.033 0.000 1.181 832 H CB 0.212 30.012 29.762 0.064 0.000 1.898 832 H HN -0.178 nan 8.280 nan 0.000 0.540 833 L N 1.636 122.961 121.223 0.169 0.000 2.468 833 L HA 0.656 5.141 4.340 0.242 0.000 0.254 833 L C 0.402 177.365 176.870 0.154 0.000 1.171 833 L CA -0.248 54.651 54.840 0.099 0.000 0.809 833 L CB 1.276 43.379 42.059 0.074 0.000 1.155 833 L HN 0.991 nan 8.230 nan 0.000 0.473 834 S N -0.636 115.107 115.700 0.072 0.000 2.688 834 S HA 0.645 5.260 4.470 0.242 0.000 0.275 834 S C -0.728 173.892 174.600 0.033 0.000 1.175 834 S CA -0.496 57.727 58.200 0.038 0.000 0.818 834 S CB 1.469 64.653 63.200 -0.026 0.000 1.157 834 S HN 0.669 nan 8.310 nan 0.000 0.482 835 A N 0.569 123.405 122.820 0.026 0.000 3.037 835 A HA 0.713 5.178 4.320 0.242 0.000 0.272 835 A C 0.936 178.543 177.584 0.040 0.000 1.723 835 A CA 0.352 52.404 52.037 0.025 0.000 1.413 835 A CB -1.659 17.352 19.000 0.019 0.000 1.112 835 A HN 2.068 nan 8.150 nan 0.000 0.606 836 G N -0.701 108.123 108.800 0.039 0.000 2.373 836 G HA2 0.315 4.421 3.960 0.242 0.000 0.250 836 G HA3 0.315 4.421 3.960 0.242 0.000 0.250 836 G C -0.054 174.856 174.900 0.017 0.000 1.304 836 G CA -0.031 45.099 45.100 0.049 0.000 0.948 836 G HN 1.534 nan 8.290 nan 0.000 0.474 837 C N -0.072 119.213 119.300 -0.025 0.000 2.500 837 C HA 0.816 5.421 4.460 0.242 0.000 0.367 837 C C -2.120 172.836 174.990 -0.058 0.000 1.283 837 C CA -1.737 57.202 59.018 -0.130 0.000 2.456 837 C CB 0.988 28.541 27.740 -0.312 0.000 2.457 837 C HN 0.612 nan 8.230 nan 0.000 0.632 838 P HA 0.305 nan 4.420 nan 0.000 0.272 838 P C -0.910 176.347 177.300 -0.072 0.000 1.223 838 P CA 0.382 63.494 63.100 0.020 0.000 0.784 838 P CB 0.239 31.997 31.700 0.098 0.000 0.923 839 H N -0.671 118.089 119.070 -0.518 0.000 2.472 839 H HA 0.565 5.274 4.556 0.256 0.000 0.338 839 H C 0.014 174.956 175.328 -0.643 0.000 1.133 839 H CA -0.739 54.910 56.048 -0.665 0.000 1.216 839 H CB 0.896 30.078 29.762 -0.966 0.000 1.497 839 H HN 0.140 nan 8.280 nan 0.000 0.500 840 V N -0.273 119.380 119.914 -0.435 0.000 3.130 840 V HA 0.785 5.050 4.120 0.242 0.000 0.310 840 V C -0.192 175.797 176.094 -0.176 0.000 1.158 840 V CA -0.990 61.083 62.300 -0.379 0.000 1.029 840 V CB 2.039 33.548 31.823 -0.524 0.000 1.057 840 V HN 0.891 nan 8.190 nan 0.000 0.436 841 T N 1.185 115.694 114.554 -0.074 0.000 2.859 841 T HA 0.801 5.297 4.350 0.242 0.000 0.281 841 T C -0.500 174.318 174.700 0.198 0.000 1.005 841 T CA -0.622 61.579 62.100 0.169 0.000 1.025 841 T CB 1.301 70.363 68.868 0.323 0.000 0.977 841 T HN 0.772 nan 8.240 nan 0.000 0.458 842 L N 1.742 123.091 121.223 0.211 0.000 2.334 842 L HA 0.565 5.051 4.340 0.242 0.000 0.273 842 L C 0.088 176.961 176.870 0.005 0.000 1.013 842 L CA -1.006 53.889 54.840 0.092 0.000 0.816 842 L CB 1.989 44.003 42.059 -0.075 0.000 1.278 842 L HN 0.634 nan 8.230 nan 0.000 0.431 843 Q N 1.171 120.939 119.800 -0.054 0.000 2.365 843 Q HA 0.486 4.971 4.340 0.242 0.000 0.269 843 Q C -1.300 174.602 176.000 -0.163 0.000 1.061 843 Q CA -0.860 54.844 55.803 -0.165 0.000 0.816 843 Q CB 2.719 31.327 28.738 -0.217 0.000 1.325 843 Q HN 0.284 nan 8.270 nan 0.000 0.446 844 F N 0.861 120.794 119.950 -0.028 0.000 2.572 844 F HA 0.016 4.687 4.527 0.240 0.000 0.370 844 F C 1.308 177.094 175.800 -0.024 0.000 1.103 844 F CA 0.430 58.415 58.000 -0.026 0.000 1.286 844 F CB 0.507 39.489 39.000 -0.030 0.000 1.105 844 F HN 0.794 nan 8.300 nan 0.000 0.583 845 A N 2.286 125.224 122.820 0.196 0.000 1.902 845 A HA -0.215 4.250 4.320 0.242 0.000 0.217 845 A C 1.908 179.545 177.584 0.088 0.000 1.181 845 A CA 1.904 54.008 52.037 0.111 0.000 0.623 845 A CB -0.784 18.277 19.000 0.102 0.000 0.818 845 A HN 0.814 nan 8.150 nan 0.000 0.443 846 D N 0.104 120.558 120.400 0.089 0.000 2.092 846 D HA -0.137 4.649 4.640 0.242 0.000 0.203 846 D C 2.085 178.407 176.300 0.036 0.000 0.978 846 D CA 2.107 56.132 54.000 0.041 0.000 0.861 846 D CB -1.224 39.580 40.800 0.006 0.000 1.005 846 D HN 0.459 nan 8.370 nan 0.000 0.450 847 S N -0.550 115.173 115.700 0.038 0.000 2.474 847 S HA -0.087 4.528 4.470 0.242 0.000 0.235 847 S C 0.883 175.515 174.600 0.053 0.000 0.997 847 S CA 0.715 58.933 58.200 0.029 0.000 0.949 847 S CB -0.461 62.741 63.200 0.004 0.000 0.766 847 S HN 0.268 nan 8.310 nan 0.000 0.517 848 K N -0.234 120.212 120.400 0.077 0.000 3.426 848 K HA -0.120 4.345 4.320 0.242 0.000 0.315 848 K C 0.538 177.156 176.600 0.029 0.000 1.293 848 K CA 0.909 57.206 56.287 0.017 0.000 0.955 848 K CB -2.774 29.703 32.500 -0.037 0.000 1.238 848 K HN 0.659 nan 8.250 nan 0.000 0.441 849 G N 1.978 110.870 108.800 0.153 0.000 2.380 849 G HA2 0.108 4.213 3.960 0.242 0.000 0.242 849 G HA3 0.108 4.213 3.960 0.242 0.000 0.242 849 G C -0.206 174.740 174.900 0.076 0.000 1.298 849 G CA -0.106 45.097 45.100 0.171 0.000 0.878 849 G HN 0.178 nan 8.290 nan 0.000 0.542 850 D N 2.049 122.457 120.400 0.012 0.000 2.382 850 D HA 0.004 4.789 4.640 0.242 0.000 0.259 850 D C 1.566 177.803 176.300 -0.104 0.000 1.224 850 D CA -0.411 53.577 54.000 -0.021 0.000 0.894 850 D CB 1.349 42.191 40.800 0.070 0.000 1.127 850 D HN -0.011 nan 8.370 nan 0.000 0.487 851 V N 4.709 124.471 119.914 -0.255 0.000 2.295 851 V HA -0.148 4.117 4.120 0.242 0.000 0.246 851 V C 2.477 178.375 176.094 -0.327 0.000 1.049 851 V CA 2.154 64.223 62.300 -0.385 0.000 1.024 851 V CB -0.845 30.690 31.823 -0.480 0.000 0.648 851 V HN 0.746 nan 8.190 nan 0.000 0.447 852 G N -0.154 108.464 108.800 -0.302 0.000 2.418 852 G HA2 -0.249 3.856 3.960 0.242 0.000 0.217 852 G HA3 -0.249 3.856 3.960 0.242 0.000 0.217 852 G C 1.596 176.323 174.900 -0.288 0.000 1.158 852 G CA 1.119 45.968 45.100 -0.419 0.000 0.771 852 G HN 0.437 nan 8.290 nan 0.000 0.545 853 L N 1.670 122.700 121.223 -0.322 0.000 2.046 853 L HA 0.125 4.610 4.340 0.242 0.000 0.208 853 L C 2.793 179.477 176.870 -0.310 0.000 1.077 853 L CA 2.332 56.807 54.840 -0.609 0.000 0.747 853 L CB -1.025 40.726 42.059 -0.514 0.000 0.896 853 L HN 0.162 nan 8.230 nan 0.000 0.432 854 G N -0.220 108.476 108.800 -0.174 0.000 2.469 854 G HA2 -0.286 3.819 3.960 0.242 0.000 0.219 854 G HA3 -0.286 3.819 3.960 0.242 0.000 0.219 854 G C 1.607 176.447 174.900 -0.100 0.000 1.150 854 G CA 1.314 46.368 45.100 -0.077 0.000 0.763 854 G HN 0.463 nan 8.290 nan 0.000 0.561 855 L N 0.052 121.177 121.223 -0.163 0.000 2.046 855 L HA -0.089 4.397 4.340 0.242 0.000 0.208 855 L C 3.016 179.829 176.870 -0.094 0.000 1.077 855 L CA 0.546 55.299 54.840 -0.146 0.000 0.747 855 L CB -0.524 41.398 42.059 -0.228 0.000 0.896 855 L HN 0.112 nan 8.230 nan 0.000 0.432 856 V N -0.127 119.719 119.914 -0.114 0.000 2.343 856 V HA -0.274 3.992 4.120 0.242 0.000 0.247 856 V C 2.454 178.548 176.094 0.001 0.000 1.051 856 V CA 1.679 63.957 62.300 -0.037 0.000 1.036 856 V CB -0.536 31.224 31.823 -0.106 0.000 0.654 856 V HN 0.409 nan 8.190 nan 0.000 0.451 857 K N -0.357 120.007 120.400 -0.059 0.000 2.097 857 K HA -0.157 4.308 4.320 0.242 0.000 0.206 857 K C 2.033 178.640 176.600 0.012 0.000 1.049 857 K CA 1.112 57.383 56.287 -0.026 0.000 0.933 857 K CB -0.120 32.350 32.500 -0.050 0.000 0.717 857 K HN 0.341 nan 8.250 nan 0.000 0.442 858 E N -0.337 119.861 120.200 -0.004 0.000 2.481 858 E HA -0.021 4.475 4.350 0.242 0.000 0.195 858 E C 0.865 177.468 176.600 0.006 0.000 1.047 858 E CA 0.479 56.876 56.400 -0.005 0.000 0.867 858 E CB 0.412 30.094 29.700 -0.030 0.000 0.858 858 E HN 0.493 nan 8.360 nan 0.000 0.513 859 G N 1.344 110.178 108.800 0.056 0.000 2.160 859 G HA2 -0.293 3.812 3.960 0.242 0.000 0.251 859 G HA3 -0.293 3.812 3.960 0.242 0.000 0.251 859 G C 0.868 175.652 174.900 -0.193 0.000 1.008 859 G CA 0.631 45.752 45.100 0.034 0.000 0.724 859 G HN 0.345 nan 8.290 nan 0.000 0.514 860 L N -0.809 120.346 121.223 -0.113 0.000 2.341 860 L HA 0.346 4.832 4.340 0.242 0.000 0.214 860 L C 1.439 178.235 176.870 -0.124 0.000 1.115 860 L CA 1.169 55.928 54.840 -0.135 0.000 0.820 860 L CB 0.170 42.175 42.059 -0.091 0.000 0.944 860 L HN 0.538 nan 8.230 nan 0.000 0.452 861 V N -4.311 115.561 119.914 -0.071 0.000 3.114 861 V HA 0.500 4.766 4.120 0.242 0.000 0.308 861 V C -0.482 175.669 176.094 0.094 0.000 1.168 861 V CA -1.071 61.223 62.300 -0.010 0.000 1.015 861 V CB 2.153 33.984 31.823 0.013 0.000 1.050 861 V HN -0.044 nan 8.190 nan 0.000 0.433 862 M N 1.765 121.452 119.600 0.145 0.000 2.444 862 M HA 0.606 5.232 4.480 0.242 0.000 0.319 862 M C -0.435 176.001 176.300 0.228 0.000 1.183 862 M CA -0.895 54.562 55.300 0.262 0.000 1.032 862 M CB 1.873 34.636 32.600 0.271 0.000 1.569 862 M HN 0.585 nan 8.290 nan 0.000 0.468 863 V N 1.226 121.284 119.914 0.240 0.000 2.649 863 V HA 0.098 4.363 4.120 0.242 0.000 0.292 863 V C -0.094 176.118 176.094 0.196 0.000 1.055 863 V CA -0.255 62.194 62.300 0.248 0.000 1.023 863 V CB 1.100 33.067 31.823 0.239 0.000 0.992 863 V HN 0.795 nan 8.190 nan 0.000 0.480 864 E N 4.129 124.451 120.200 0.203 0.000 2.092 864 E HA 0.427 4.923 4.350 0.242 0.000 0.271 864 E C -0.944 175.739 176.600 0.138 0.000 0.919 864 E CA -0.403 56.092 56.400 0.158 0.000 0.760 864 E CB 1.367 31.167 29.700 0.167 0.000 1.106 864 E HN 0.424 nan 8.360 nan 0.000 0.408 865 V N 5.550 125.521 119.914 0.095 0.000 2.686 865 V HA 0.386 4.651 4.120 0.242 0.000 0.295 865 V C 0.624 176.753 176.094 0.059 0.000 1.055 865 V CA -0.196 62.144 62.300 0.067 0.000 1.050 865 V CB 0.963 32.815 31.823 0.048 0.000 0.984 865 V HN 0.690 nan 8.190 nan 0.000 0.482 866 R N 2.687 123.227 120.500 0.066 0.000 2.892 866 R HA 0.500 4.985 4.340 0.242 0.000 0.265 866 R C 0.260 176.610 176.300 0.082 0.000 1.025 866 R CA -0.910 55.235 56.100 0.075 0.000 0.982 866 R CB 2.037 32.419 30.300 0.137 0.000 1.185 866 R HN 0.558 nan 8.270 nan 0.000 0.484 867 K N 0.711 121.150 120.400 0.065 0.000 2.323 867 K HA 0.040 4.506 4.320 0.242 0.000 0.197 867 K C -0.278 176.332 176.600 0.015 0.000 1.043 867 K CA 0.377 56.683 56.287 0.032 0.000 0.997 867 K CB 0.283 32.788 32.500 0.008 0.000 0.807 867 K HN 0.430 nan 8.250 nan 0.000 0.497 868 E N 1.606 121.823 120.200 0.029 0.000 2.608 868 E HA -0.111 4.384 4.350 0.242 0.000 0.259 868 E C 0.551 177.062 176.600 -0.148 0.000 0.951 868 E CA 0.288 56.612 56.400 -0.126 0.000 0.945 868 E CB 0.547 30.017 29.700 -0.383 0.000 0.916 868 E HN -0.089 nan 8.360 nan 0.000 0.477 869 K N 2.259 122.566 120.400 -0.155 0.000 2.148 869 K HA -0.160 4.306 4.320 0.242 0.000 0.204 869 K C 1.754 178.266 176.600 -0.148 0.000 1.050 869 K CA 1.075 57.292 56.287 -0.116 0.000 0.942 869 K CB 0.054 32.500 32.500 -0.089 0.000 0.724 869 K HN 0.545 nan 8.250 nan 0.000 0.446 870 Q N -0.471 119.168 119.800 -0.269 0.000 2.437 870 Q HA -0.109 4.376 4.340 0.242 0.000 0.210 870 Q C 0.614 176.499 176.000 -0.191 0.000 0.972 870 Q CA 1.171 56.816 55.803 -0.263 0.000 0.903 870 Q CB -0.103 28.435 28.738 -0.333 0.000 0.967 870 Q HN 0.264 nan 8.270 nan 0.000 0.486 871 F N 1.086 120.998 119.950 -0.064 0.000 2.727 871 F HA 0.229 4.907 4.527 0.251 0.000 0.302 871 F C 1.932 177.590 175.800 -0.237 0.000 1.097 871 F CA -0.317 57.580 58.000 -0.172 0.000 1.330 871 F CB 0.124 39.041 39.000 -0.139 0.000 1.084 871 F HN -0.036 nan 8.300 nan 0.000 0.578 872 Q N 0.829 120.627 119.800 -0.003 0.000 2.079 872 Q HA -0.112 4.373 4.340 0.242 0.000 0.200 872 Q C 2.135 178.104 176.000 -0.052 0.000 0.974 872 Q CA 1.108 56.890 55.803 -0.034 0.000 0.840 872 Q CB -0.257 28.465 28.738 -0.027 0.000 0.898 872 Q HN 0.243 nan 8.270 nan 0.000 0.430 873 K N 0.272 120.649 120.400 -0.038 0.000 2.026 873 K HA -0.064 4.402 4.320 0.242 0.000 0.208 873 K C 2.153 178.727 176.600 -0.043 0.000 1.048 873 K CA 0.809 57.081 56.287 -0.025 0.000 0.929 873 K CB -0.944 31.555 32.500 -0.001 0.000 0.713 873 K HN 0.129 nan 8.250 nan 0.000 0.439 874 V N 1.744 121.594 119.914 -0.107 0.000 2.358 874 V HA -0.167 4.099 4.120 0.242 0.000 0.246 874 V C 2.181 178.091 176.094 -0.306 0.000 1.047 874 V CA 1.177 63.365 62.300 -0.186 0.000 1.035 874 V CB -0.193 31.451 31.823 -0.299 0.000 0.658 874 V HN 0.193 nan 8.190 nan 0.000 0.452 875 I N -0.176 120.142 120.570 -0.421 0.000 2.286 875 I HA -0.214 4.102 4.170 0.242 0.000 0.248 875 I C 2.479 178.563 176.117 -0.054 0.000 1.115 875 I CA 1.965 63.082 61.300 -0.304 0.000 1.392 875 I CB -0.673 37.168 38.000 -0.264 0.000 1.065 875 I HN 0.313 nan 8.210 nan 0.000 0.418 876 T N 0.015 114.547 114.554 -0.036 0.000 2.684 876 T HA -0.255 4.241 4.350 0.242 0.000 0.267 876 T C 1.816 176.546 174.700 0.049 0.000 1.036 876 T CA 1.670 63.775 62.100 0.009 0.000 1.148 876 T CB -0.283 68.584 68.868 -0.002 0.000 0.863 876 T HN 0.455 nan 8.240 nan 0.000 0.436 877 E N -0.045 120.199 120.200 0.073 0.000 2.058 877 E HA -0.189 4.306 4.350 0.242 0.000 0.194 877 E C 1.901 178.603 176.600 0.170 0.000 0.997 877 E CA 1.328 57.797 56.400 0.115 0.000 0.801 877 E CB -0.275 29.510 29.700 0.142 0.000 0.746 877 E HN 0.700 nan 8.360 nan 0.000 0.450 878 Y N 0.567 120.857 120.300 -0.016 0.000 2.181 878 Y HA -0.192 4.499 4.550 0.235 0.000 0.288 878 Y C 2.463 178.373 175.900 0.016 0.000 1.146 878 Y CA 0.892 59.001 58.100 0.015 0.000 1.164 878 Y CB -0.005 38.475 38.460 0.033 0.000 0.982 878 Y HN 0.073 nan 8.280 nan 0.000 0.515 879 L N -0.296 121.025 121.223 0.163 0.000 2.083 879 L HA -0.250 4.235 4.340 0.242 0.000 0.209 879 L C 2.170 179.057 176.870 0.028 0.000 1.083 879 L CA 1.266 56.152 54.840 0.076 0.000 0.752 879 L CB -0.552 41.535 42.059 0.046 0.000 0.899 879 L HN 0.269 nan 8.230 nan 0.000 0.433 880 N N 0.424 119.141 118.700 0.029 0.000 2.084 880 N HA -0.169 4.717 4.740 0.242 0.000 0.190 880 N C 1.812 177.316 175.510 -0.011 0.000 1.030 880 N CA 1.641 54.692 53.050 0.003 0.000 0.849 880 N CB -0.081 38.411 38.487 0.008 0.000 1.012 880 N HN 0.275 nan 8.380 nan 0.000 0.423 881 A N 0.323 123.138 122.820 -0.008 0.000 1.902 881 A HA -0.207 4.258 4.320 0.242 0.000 0.217 881 A C 2.164 179.741 177.584 -0.011 0.000 1.181 881 A CA 1.738 53.759 52.037 -0.027 0.000 0.623 881 A CB -0.885 18.069 19.000 -0.077 0.000 0.818 881 A HN 0.588 nan 8.150 nan 0.000 0.443 882 Q N -0.738 119.066 119.800 0.007 0.000 2.050 882 Q HA -0.268 4.217 4.340 0.242 0.000 0.202 882 Q C 2.018 177.943 176.000 -0.125 0.000 0.980 882 Q CA 2.032 57.844 55.803 0.015 0.000 0.840 882 Q CB -0.175 28.595 28.738 0.053 0.000 0.898 882 Q HN 0.618 nan 8.270 nan 0.000 0.424 883 E N -0.037 120.089 120.200 -0.123 0.000 2.110 883 E HA -0.123 4.373 4.350 0.242 0.000 0.193 883 E C 1.952 178.471 176.600 -0.135 0.000 0.988 883 E CA 1.683 57.982 56.400 -0.167 0.000 0.804 883 E CB -0.197 29.436 29.700 -0.110 0.000 0.745 883 E HN 0.292 nan 8.360 nan 0.000 0.458 884 S N -0.152 115.503 115.700 -0.075 0.000 2.368 884 S HA -0.135 4.480 4.470 0.242 0.000 0.225 884 S C 1.983 176.567 174.600 -0.027 0.000 1.030 884 S CA 0.934 59.107 58.200 -0.046 0.000 0.999 884 S CB -0.418 62.766 63.200 -0.027 0.000 0.844 884 S HN 0.498 nan 8.310 nan 0.000 0.459 885 A N 1.754 124.573 122.820 -0.002 0.000 1.902 885 A HA -0.149 4.317 4.320 0.242 0.000 0.217 885 A C 2.050 179.698 177.584 0.107 0.000 1.181 885 A CA 1.503 53.602 52.037 0.104 0.000 0.623 885 A CB -0.411 18.731 19.000 0.238 0.000 0.818 885 A HN 0.445 nan 8.150 nan 0.000 0.443 886 K N -0.259 120.008 120.400 -0.221 0.000 2.057 886 K HA -0.059 4.406 4.320 0.242 0.000 0.206 886 K C 2.292 178.823 176.600 -0.114 0.000 1.050 886 K CA 1.484 57.540 56.287 -0.385 0.000 0.935 886 K CB -0.187 31.892 32.500 -0.702 0.000 0.715 886 K HN 0.413 nan 8.250 nan 0.000 0.439 887 S N 0.717 116.360 115.700 -0.095 0.000 2.402 887 S HA -0.070 4.545 4.470 0.242 0.000 0.229 887 S C 1.873 176.468 174.600 -0.009 0.000 1.021 887 S CA 1.044 59.216 58.200 -0.047 0.000 0.974 887 S CB 0.012 63.183 63.200 -0.048 0.000 0.800 887 S HN 0.395 nan 8.310 nan 0.000 0.484 888 A N 0.767 123.591 122.820 0.008 0.000 2.238 888 A HA 0.204 4.669 4.320 0.242 0.000 0.208 888 A C 0.725 178.331 177.584 0.037 0.000 1.177 888 A CA -0.111 51.939 52.037 0.021 0.000 0.804 888 A CB -0.268 18.746 19.000 0.022 0.000 0.823 888 A HN 0.417 nan 8.150 nan 0.000 0.482 889 R N -1.107 119.434 120.500 0.068 0.000 3.264 889 R HA -0.152 4.333 4.340 0.242 0.000 0.251 889 R C -1.127 175.201 176.300 0.047 0.000 0.971 889 R CA 0.520 56.670 56.100 0.084 0.000 0.658 889 R CB -2.128 28.192 30.300 0.034 0.000 1.095 889 R HN 0.507 nan 8.270 nan 0.000 0.443 890 L N 1.009 122.297 121.223 0.108 0.000 2.307 890 L HA 0.269 4.754 4.340 0.242 0.000 0.282 890 L C 1.537 178.366 176.870 -0.069 0.000 1.051 890 L CA -0.576 54.279 54.840 0.024 0.000 0.804 890 L CB 1.072 43.163 42.059 0.053 0.000 1.197 890 L HN 0.342 nan 8.230 nan 0.000 0.431 891 N N 1.613 120.224 118.700 -0.149 0.000 1.758 891 N HA -0.340 4.545 4.740 0.242 0.000 0.152 891 N C 1.178 176.480 175.510 -0.348 0.000 0.558 891 N CA 2.220 55.137 53.050 -0.222 0.000 1.229 891 N CB -0.752 37.622 38.487 -0.188 0.000 1.337 891 N HN 0.536 nan 8.380 nan 0.000 0.432 892 L N -0.251 120.628 121.223 -0.572 0.000 2.129 892 L HA -0.151 4.334 4.340 0.242 0.000 0.212 892 L C 1.650 178.087 176.870 -0.722 0.000 1.087 892 L CA 1.815 56.145 54.840 -0.850 0.000 0.757 892 L CB -0.436 40.766 42.059 -1.428 0.000 0.896 892 L HN 0.467 nan 8.230 nan 0.000 0.434 893 W N -1.674 119.588 121.300 -0.065 0.000 3.223 893 W HA 0.239 5.048 4.660 0.249 0.000 0.389 893 W C 2.071 178.510 176.519 -0.132 0.000 1.118 893 W CA -0.936 56.372 57.345 -0.061 0.000 1.902 893 W CB -0.073 29.363 29.460 -0.040 0.000 1.094 893 W HN -0.114 nan 8.180 nan 0.000 0.666 894 R N 0.157 120.553 120.500 -0.173 0.000 2.119 894 R HA -0.205 4.280 4.340 0.242 0.000 0.246 894 R C 0.687 176.727 176.300 -0.434 0.000 1.146 894 R CA 1.684 57.518 56.100 -0.442 0.000 0.962 894 R CB -0.271 29.486 30.300 -0.904 0.000 0.863 894 R HN 0.296 nan 8.270 nan 0.000 0.442 895 Y N -1.080 119.271 120.300 0.086 0.000 2.555 895 Y HA 0.372 5.068 4.550 0.243 0.000 0.259 895 Y C 0.978 176.933 175.900 0.090 0.000 1.179 895 Y CA 0.212 58.355 58.100 0.071 0.000 1.230 895 Y CB 0.839 39.330 38.460 0.051 0.000 1.146 895 Y HN 0.246 nan 8.280 nan 0.000 0.526 896 G N -0.009 108.912 108.800 0.202 0.000 2.352 896 G HA2 0.005 4.111 3.960 0.242 0.000 0.324 896 G HA3 0.005 4.111 3.960 0.242 0.000 0.324 896 G C -1.747 173.293 174.900 0.233 0.000 1.249 896 G CA -0.413 44.791 45.100 0.173 0.000 1.053 896 G HN 0.176 nan 8.290 nan 0.000 0.492 897 D N 0.000 120.489 120.400 0.148 0.000 6.856 897 D HA 0.000 4.785 4.640 0.242 0.000 0.175 897 D CA 0.000 54.090 54.000 0.151 0.000 0.868 897 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 897 D HN 0.000 nan 8.370 nan 0.000 0.683