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 3gt8_1_B DATA FIRST_RESID 677 DATA SEQUENCE QALLRILKET EFKKIKVLGS GAFGTVYKGL WIPEGEKVKI PVAIKELREA DATA SEQUENCE TSPKANKEIL DEAYVMASVD NPHVCRLLGI CLTSTVQLIT QLMPFGCLLD DATA SEQUENCE YVREHKDNIG SQYLLNWCVQ IAKGMNYLED RRLVHRDLAA RNVLVKTPQH DATA SEQUENCE VKITDFGLAK LXXXXXXXXX XXXXXXPIKW MALESILHRI YTHQSDVWSY DATA SEQUENCE GVTVWELMTF GSKPYDGIPA SEISSILEKG ERLPQPPICT IDVYMIMRKC DATA SEQUENCE WMIDADSRPK FRELIIEFSK MARDPQRYLV IQGDERMHLP SPTDSNFYRA DATA SEQUENCE LMDEEDM 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 677 Q HA 0.000 nan 4.340 nan 0.000 0.214 677 Q C 0.000 176.049 176.000 0.082 0.000 1.003 677 Q CA 0.000 55.767 55.803 -0.061 0.000 1.022 677 Q CB 0.000 28.652 28.738 -0.143 0.000 1.108 678 A N 1.570 124.410 122.820 0.033 0.000 2.225 678 A HA 0.098 4.418 4.320 -0.001 0.000 0.215 678 A C 1.850 179.455 177.584 0.035 0.000 1.164 678 A CA 0.871 52.927 52.037 0.032 0.000 0.710 678 A CB -0.473 18.535 19.000 0.012 0.000 0.780 678 A HN 0.419 nan 8.150 nan 0.000 0.473 679 L N -1.620 119.639 121.223 0.059 0.000 2.270 679 L HA 0.127 4.467 4.340 -0.001 0.000 0.210 679 L C 0.511 177.399 176.870 0.030 0.000 1.104 679 L CA 0.175 55.041 54.840 0.043 0.000 0.804 679 L CB -0.104 41.992 42.059 0.062 0.000 0.937 679 L HN 0.376 nan 8.230 nan 0.000 0.450 680 L N 0.402 121.668 121.223 0.072 0.000 2.298 680 L HA 0.346 4.685 4.340 -0.001 0.000 0.284 680 L C 0.045 176.903 176.870 -0.020 0.000 1.013 680 L CA -0.127 54.710 54.840 -0.005 0.000 0.824 680 L CB 1.205 43.224 42.059 -0.066 0.000 1.221 680 L HN -0.054 nan 8.230 nan 0.000 0.418 681 R N 5.654 126.104 120.500 -0.083 0.000 2.207 681 R HA 0.414 4.753 4.340 -0.001 0.000 0.334 681 R C -0.685 175.557 176.300 -0.097 0.000 1.013 681 R CA -0.756 55.294 56.100 -0.084 0.000 0.858 681 R CB 0.530 30.747 30.300 -0.139 0.000 1.094 681 R HN 0.560 nan 8.270 nan 0.000 0.457 682 I N 7.242 127.782 120.570 -0.049 0.000 2.471 682 I HA 0.024 4.194 4.170 -0.001 0.000 0.294 682 I C 0.375 176.487 176.117 -0.008 0.000 1.123 682 I CA 0.135 61.411 61.300 -0.040 0.000 1.336 682 I CB -0.349 37.648 38.000 -0.006 0.000 1.430 682 I HN 0.535 nan 8.210 nan 0.000 0.533 683 L N 6.692 127.899 121.223 -0.027 0.000 2.380 683 L HA 0.220 4.559 4.340 -0.001 0.000 0.273 683 L C 0.885 177.878 176.870 0.206 0.000 1.138 683 L CA -0.463 54.419 54.840 0.070 0.000 0.832 683 L CB 0.448 42.483 42.059 -0.041 0.000 1.124 683 L HN 0.469 nan 8.230 nan 0.000 0.454 684 K N 2.042 122.581 120.400 0.231 0.000 2.298 684 K HA 0.026 4.345 4.320 -0.001 0.000 0.280 684 K C 0.734 177.483 176.600 0.248 0.000 1.032 684 K CA -0.202 56.202 56.287 0.195 0.000 0.958 684 K CB 1.109 33.681 32.500 0.120 0.000 0.978 684 K HN 0.503 nan 8.250 nan 0.000 0.472 685 E N 1.426 121.685 120.200 0.098 0.000 2.396 685 E HA -0.195 4.154 4.350 -0.001 0.000 0.200 685 E C 1.451 177.759 176.600 -0.486 0.000 1.023 685 E CA 1.543 57.762 56.400 -0.301 0.000 0.857 685 E CB 0.241 29.823 29.700 -0.195 0.000 0.775 685 E HN 0.761 nan 8.360 nan 0.000 0.525 686 T N -2.114 112.334 114.554 -0.176 0.000 2.809 686 T HA -0.098 4.252 4.350 -0.001 0.000 0.260 686 T C 1.692 176.342 174.700 -0.083 0.000 1.039 686 T CA 1.028 63.047 62.100 -0.134 0.000 1.141 686 T CB -0.227 68.612 68.868 -0.047 0.000 0.869 686 T HN 0.146 nan 8.240 nan 0.000 0.437 687 E N 0.768 121.015 120.200 0.078 0.000 2.147 687 E HA -0.055 4.294 4.350 -0.001 0.000 0.199 687 E C 0.271 177.056 176.600 0.308 0.000 1.005 687 E CA 1.068 57.609 56.400 0.234 0.000 0.810 687 E CB -0.191 29.780 29.700 0.452 0.000 0.736 687 E HN 0.792 nan 8.360 nan 0.000 0.460 688 F N -0.667 119.369 119.950 0.142 0.000 2.507 688 F HA 0.608 5.135 4.527 -0.001 0.000 0.327 688 F C -0.454 175.376 175.800 0.050 0.000 1.068 688 F CA -1.394 56.682 58.000 0.127 0.000 0.965 688 F CB 1.092 40.166 39.000 0.123 0.000 1.192 688 F HN -0.422 nan 8.300 nan 0.000 0.476 689 K N 3.164 123.631 120.400 0.111 0.000 2.652 689 K HA 0.286 4.605 4.320 -0.001 0.000 0.249 689 K C -1.272 175.369 176.600 0.068 0.000 0.986 689 K CA -0.691 55.590 56.287 -0.010 0.000 0.867 689 K CB 1.276 33.765 32.500 -0.019 0.000 1.201 689 K HN 0.863 nan 8.250 nan 0.000 0.450 690 K N 3.966 124.383 120.400 0.028 0.000 2.380 690 K HA 0.151 4.471 4.320 -0.001 0.000 0.267 690 K C 0.450 177.103 176.600 0.089 0.000 0.990 690 K CA 0.007 56.324 56.287 0.050 0.000 0.946 690 K CB 0.847 33.252 32.500 -0.159 0.000 0.937 690 K HN 0.515 nan 8.250 nan 0.000 0.491 691 I N -0.544 120.121 120.570 0.158 0.000 3.493 691 I HA 0.027 4.197 4.170 -0.001 0.000 0.262 691 I C 0.172 176.375 176.117 0.142 0.000 1.085 691 I CA -0.309 61.066 61.300 0.124 0.000 1.692 691 I CB 0.451 38.507 38.000 0.093 0.000 1.712 691 I HN 0.459 nan 8.210 nan 0.000 0.412 692 K N 1.949 122.431 120.400 0.137 0.000 2.118 692 K HA 0.524 4.844 4.320 -0.001 0.000 0.254 692 K C -1.021 175.622 176.600 0.072 0.000 0.961 692 K CA -0.343 55.997 56.287 0.089 0.000 0.876 692 K CB 2.069 34.601 32.500 0.054 0.000 1.077 692 K HN -0.092 nan 8.250 nan 0.000 0.440 693 V N 6.391 126.287 119.914 -0.029 0.000 2.304 693 V HA 0.121 4.241 4.120 -0.001 0.000 0.269 693 V C 1.116 177.113 176.094 -0.161 0.000 1.036 693 V CA -0.306 61.861 62.300 -0.223 0.000 0.840 693 V CB 0.715 32.385 31.823 -0.255 0.000 1.036 693 V HN 0.819 nan 8.190 nan 0.000 0.466 694 L N 3.625 124.760 121.223 -0.147 0.000 2.217 694 L HA 0.376 4.716 4.340 -0.001 0.000 0.211 694 L C 1.222 178.042 176.870 -0.083 0.000 1.107 694 L CA 1.287 56.083 54.840 -0.075 0.000 0.783 694 L CB -0.139 41.902 42.059 -0.030 0.000 0.919 694 L HN 0.837 nan 8.230 nan 0.000 0.442 695 G N -1.794 106.926 108.800 -0.133 0.000 2.320 695 G HA2 0.314 4.273 3.960 -0.001 0.000 0.297 695 G HA3 0.314 4.273 3.960 -0.001 0.000 0.297 695 G C -1.804 173.026 174.900 -0.116 0.000 1.344 695 G CA -0.153 44.886 45.100 -0.103 0.000 0.851 695 G HN -0.145 nan 8.290 nan 0.000 0.567 696 S N -1.763 113.888 115.700 -0.082 0.000 2.595 696 S HA 0.950 5.420 4.470 -0.001 0.000 0.281 696 S C 0.303 174.863 174.600 -0.066 0.000 1.117 696 S CA 0.752 58.910 58.200 -0.070 0.000 0.873 696 S CB 1.581 64.742 63.200 -0.064 0.000 1.108 696 S HN 2.182 nan 8.310 nan 0.000 0.477 697 G N 0.652 109.407 108.800 -0.075 0.000 2.896 697 G HA2 0.625 4.584 3.960 -0.001 0.000 0.247 697 G HA3 0.625 4.584 3.960 -0.001 0.000 0.247 697 G C 0.566 175.349 174.900 -0.195 0.000 1.187 697 G CA 0.159 45.181 45.100 -0.130 0.000 0.837 697 G HN 1.050 nan 8.290 nan 0.000 0.559 698 A N -1.042 121.542 122.820 -0.392 0.000 1.970 698 A HA 0.379 4.699 4.320 -0.001 0.000 0.216 698 A C 1.773 179.066 177.584 -0.486 0.000 1.170 698 A CA 1.326 53.028 52.037 -0.558 0.000 0.645 698 A CB -0.392 18.045 19.000 -0.938 0.000 0.816 698 A HN 0.450 nan 8.150 nan 0.000 0.447 699 F N -1.470 118.459 119.950 -0.035 0.000 2.694 699 F HA 0.453 4.980 4.527 -0.001 0.000 0.292 699 F C 1.346 177.132 175.800 -0.024 0.000 1.121 699 F CA 0.277 58.252 58.000 -0.041 0.000 1.352 699 F CB 0.541 39.502 39.000 -0.066 0.000 1.107 699 F HN 0.405 nan 8.300 nan 0.000 0.597 700 G N -0.383 108.481 108.800 0.106 0.000 2.341 700 G HA2 0.424 4.384 3.960 -0.001 0.000 0.299 700 G HA3 0.424 4.384 3.960 -0.001 0.000 0.299 700 G C -1.580 173.352 174.900 0.053 0.000 1.274 700 G CA -0.707 44.445 45.100 0.086 0.000 0.853 700 G HN -0.191 nan 8.290 nan 0.000 0.493 701 T N -0.226 114.380 114.554 0.086 0.000 2.887 701 T HA 0.659 5.008 4.350 -0.001 0.000 0.288 701 T C -0.572 174.169 174.700 0.068 0.000 1.021 701 T CA -0.490 61.628 62.100 0.030 0.000 1.000 701 T CB 1.999 70.882 68.868 0.026 0.000 1.034 701 T HN 0.634 nan 8.240 nan 0.000 0.467 702 V N 2.883 122.752 119.914 -0.075 0.000 2.459 702 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 702 V C -1.299 174.715 176.094 -0.134 0.000 1.029 702 V CA -0.848 61.459 62.300 0.011 0.000 0.874 702 V CB 0.838 32.666 31.823 0.008 0.000 0.985 702 V HN 0.793 nan 8.190 nan 0.000 0.438 703 Y N 1.852 122.175 120.300 0.039 0.000 2.485 703 Y HA 0.477 5.027 4.550 -0.001 0.000 0.345 703 Y C 0.241 176.171 175.900 0.050 0.000 0.998 703 Y CA -1.382 56.746 58.100 0.047 0.000 1.059 703 Y CB 1.595 40.093 38.460 0.063 0.000 1.234 703 Y HN 0.531 nan 8.280 nan 0.000 0.461 704 K N 1.829 122.341 120.400 0.187 0.000 2.363 704 K HA 0.463 4.782 4.320 -0.001 0.000 0.289 704 K C 0.224 176.922 176.600 0.164 0.000 1.063 704 K CA 0.004 56.375 56.287 0.139 0.000 0.967 704 K CB -0.030 32.526 32.500 0.093 0.000 0.987 704 K HN 0.939 nan 8.250 nan 0.000 0.473 705 G N 3.291 112.184 108.800 0.156 0.000 2.613 705 G HA2 0.580 4.539 3.960 -0.001 0.000 0.303 705 G HA3 0.580 4.539 3.960 -0.001 0.000 0.303 705 G C -1.153 173.843 174.900 0.159 0.000 1.312 705 G CA -0.832 44.370 45.100 0.171 0.000 1.036 705 G HN 0.557 nan 8.290 nan 0.000 0.513 706 L N -0.133 121.203 121.223 0.189 0.000 2.482 706 L HA 0.265 4.604 4.340 -0.001 0.000 0.269 706 L C -1.598 175.433 176.870 0.268 0.000 0.967 706 L CA -0.708 54.239 54.840 0.179 0.000 0.851 706 L CB 2.422 44.544 42.059 0.105 0.000 1.242 706 L HN 0.675 nan 8.230 nan 0.000 0.404 707 W N 7.040 128.392 121.300 0.086 0.000 2.387 707 W HA 0.509 5.168 4.660 -0.001 0.000 0.310 707 W C -0.955 175.602 176.519 0.064 0.000 1.181 707 W CA -0.780 56.621 57.345 0.094 0.000 1.333 707 W CB 0.657 30.155 29.460 0.064 0.000 1.286 707 W HN 0.238 nan 8.180 nan 0.000 0.455 708 I N 10.300 130.697 120.570 -0.288 0.000 2.313 708 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 708 I C -1.828 173.886 176.117 -0.672 0.000 1.091 708 I CA -2.296 58.745 61.300 -0.432 0.000 1.216 708 I CB 0.419 38.312 38.000 -0.178 0.000 1.434 708 I HN 0.222 nan 8.210 nan 0.000 0.487 709 P HA -0.109 nan 4.420 nan 0.000 0.259 709 P C 0.896 178.013 177.300 -0.305 0.000 1.163 709 P CA 0.320 62.931 63.100 -0.815 0.000 0.760 709 P CB 0.425 31.675 31.700 -0.751 0.000 0.762 710 E N 3.100 123.237 120.200 -0.105 0.000 2.136 710 E HA -0.232 4.118 4.350 -0.001 0.000 0.202 710 E C 1.541 178.107 176.600 -0.056 0.000 1.019 710 E CA 1.868 58.245 56.400 -0.038 0.000 0.819 710 E CB -0.931 28.789 29.700 0.033 0.000 0.739 710 E HN 0.521 nan 8.360 nan 0.000 0.458 711 G N -0.059 108.707 108.800 -0.057 0.000 3.337 711 G HA2 0.109 4.068 3.960 -0.001 0.000 0.246 711 G HA3 0.109 4.068 3.960 -0.001 0.000 0.246 711 G C -0.246 174.613 174.900 -0.069 0.000 1.131 711 G CA -0.402 44.669 45.100 -0.048 0.000 0.773 711 G HN 0.035 nan 8.290 nan 0.000 0.544 712 E N -0.443 119.689 120.200 -0.113 0.000 2.249 712 E HA 0.544 4.894 4.350 -0.001 0.000 0.263 712 E C 0.380 176.907 176.600 -0.121 0.000 0.950 712 E CA -0.559 55.768 56.400 -0.122 0.000 0.827 712 E CB 1.635 31.232 29.700 -0.172 0.000 1.220 712 E HN -0.066 nan 8.360 nan 0.000 0.411 713 K N 0.155 120.497 120.400 -0.097 0.000 2.410 713 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 713 K C -0.565 175.981 176.600 -0.090 0.000 1.023 713 K CA -0.033 56.206 56.287 -0.081 0.000 1.149 713 K CB 0.454 32.920 32.500 -0.056 0.000 0.859 713 K HN 0.128 nan 8.250 nan 0.000 0.514 714 V N 1.357 121.194 119.914 -0.127 0.000 2.539 714 V HA 0.245 4.365 4.120 -0.001 0.000 0.292 714 V C -0.105 175.901 176.094 -0.146 0.000 1.045 714 V CA -0.849 61.377 62.300 -0.123 0.000 0.945 714 V CB 1.514 33.257 31.823 -0.133 0.000 0.993 714 V HN 0.063 nan 8.190 nan 0.000 0.464 715 K N 4.379 124.728 120.400 -0.085 0.000 2.394 715 K HA 0.663 4.982 4.320 -0.001 0.000 0.260 715 K C -1.335 175.261 176.600 -0.007 0.000 0.967 715 K CA -0.359 55.894 56.287 -0.056 0.000 0.855 715 K CB 1.854 34.338 32.500 -0.025 0.000 1.101 715 K HN 0.523 nan 8.250 nan 0.000 0.433 716 I N 4.888 125.479 120.570 0.035 0.000 2.382 716 I HA 0.238 4.408 4.170 -0.001 0.000 0.286 716 I C -2.326 173.887 176.117 0.160 0.000 1.002 716 I CA -2.579 58.790 61.300 0.116 0.000 1.135 716 I CB 1.775 39.898 38.000 0.204 0.000 1.288 716 I HN 0.280 nan 8.210 nan 0.000 0.448 717 P HA 0.018 nan 4.420 nan 0.000 0.261 717 P C -0.362 177.009 177.300 0.118 0.000 1.203 717 P CA 0.096 63.261 63.100 0.107 0.000 0.767 717 P CB 0.379 32.125 31.700 0.077 0.000 0.785 718 V N 1.175 121.163 119.914 0.123 0.000 3.221 718 V HA 0.971 5.091 4.120 -0.001 0.000 0.305 718 V C -0.703 175.438 176.094 0.079 0.000 1.263 718 V CA -1.505 60.852 62.300 0.093 0.000 1.048 718 V CB 1.547 33.423 31.823 0.089 0.000 1.203 718 V HN 0.402 nan 8.190 nan 0.000 0.476 719 A N 0.983 123.834 122.820 0.051 0.000 2.357 719 A HA 0.840 5.160 4.320 -0.001 0.000 0.295 719 A C -0.747 176.864 177.584 0.047 0.000 1.121 719 A CA -0.529 51.544 52.037 0.060 0.000 0.742 719 A CB 0.453 19.481 19.000 0.047 0.000 1.181 719 A HN 0.781 nan 8.150 nan 0.000 0.454 720 I N 1.450 122.080 120.570 0.099 0.000 2.392 720 I HA 0.434 4.604 4.170 -0.001 0.000 0.295 720 I C 0.033 176.240 176.117 0.150 0.000 0.985 720 I CA -0.747 60.604 61.300 0.084 0.000 1.221 720 I CB 2.044 40.109 38.000 0.109 0.000 1.366 720 I HN 0.607 nan 8.210 nan 0.000 0.467 721 K N 5.447 125.896 120.400 0.081 0.000 2.507 721 K HA 0.216 4.535 4.320 -0.001 0.000 0.253 721 K C -0.619 176.039 176.600 0.096 0.000 0.969 721 K CA -0.394 55.956 56.287 0.105 0.000 0.908 721 K CB 0.983 33.511 32.500 0.048 0.000 1.127 721 K HN 0.506 nan 8.250 nan 0.000 0.437 722 E N 6.474 126.781 120.200 0.177 0.000 1.993 722 E HA 0.124 4.473 4.350 -0.001 0.000 0.271 722 E C -0.484 176.185 176.600 0.114 0.000 1.008 722 E CA -0.470 56.010 56.400 0.133 0.000 0.814 722 E CB 0.404 30.210 29.700 0.178 0.000 1.098 722 E HN 0.645 nan 8.360 nan 0.000 0.407 723 L N 4.886 126.149 121.223 0.068 0.000 2.615 723 L HA -0.104 4.236 4.340 -0.001 0.000 0.284 723 L C 2.021 178.931 176.870 0.065 0.000 1.237 723 L CA 0.541 55.418 54.840 0.061 0.000 0.905 723 L CB 0.247 42.322 42.059 0.027 0.000 1.149 723 L HN 0.646 nan 8.230 nan 0.000 0.499 724 R N 2.447 122.990 120.500 0.071 0.000 2.193 724 R HA -0.048 4.292 4.340 -0.001 0.000 0.213 724 R C 0.222 176.549 176.300 0.045 0.000 1.055 724 R CA 0.503 56.638 56.100 0.059 0.000 0.995 724 R CB -0.059 30.270 30.300 0.047 0.000 0.893 724 R HN 0.751 nan 8.270 nan 0.000 0.459 725 E N 1.459 121.684 120.200 0.042 0.000 2.151 725 E HA 0.533 4.883 4.350 -0.001 0.000 0.275 725 E C -0.712 175.901 176.600 0.023 0.000 0.936 725 E CA -0.833 55.584 56.400 0.030 0.000 0.777 725 E CB 1.681 31.398 29.700 0.028 0.000 1.108 725 E HN 0.231 nan 8.360 nan 0.000 0.401 726 A N 3.595 126.427 122.820 0.019 0.000 2.433 726 A HA 0.385 4.705 4.320 -0.001 0.000 0.250 726 A C 0.026 177.615 177.584 0.008 0.000 1.113 726 A CA 0.151 52.197 52.037 0.014 0.000 0.794 726 A CB 0.374 19.382 19.000 0.013 0.000 1.067 726 A HN 0.734 nan 8.150 nan 0.000 0.510 727 T N -0.278 114.278 114.554 0.004 0.000 2.894 727 T HA 0.573 4.923 4.350 -0.001 0.000 0.309 727 T C -0.188 174.511 174.700 -0.001 0.000 1.208 727 T CA 0.023 62.122 62.100 -0.002 0.000 1.016 727 T CB 1.530 70.393 68.868 -0.009 0.000 1.192 727 T HN 1.240 nan 8.240 nan 0.000 0.491 728 S N 0.989 116.687 115.700 -0.003 0.000 2.747 728 S HA 0.596 5.066 4.470 -0.001 0.000 0.300 728 S C -2.109 172.489 174.600 -0.003 0.000 1.121 728 S CA -1.591 56.608 58.200 -0.002 0.000 0.995 728 S CB 1.330 64.529 63.200 -0.001 0.000 1.113 728 S HN 0.323 nan 8.310 nan 0.000 0.547 729 P HA -0.067 nan 4.420 nan 0.000 0.218 729 P C 1.235 178.534 177.300 -0.001 0.000 1.148 729 P CA 1.155 64.255 63.100 0.000 0.000 0.822 729 P CB 0.104 31.806 31.700 0.003 0.000 0.784 730 K N -0.361 120.039 120.400 -0.001 0.000 2.076 730 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 730 K C 1.997 178.594 176.600 -0.005 0.000 1.051 730 K CA 1.116 57.402 56.287 -0.001 0.000 0.949 730 K CB -0.466 32.033 32.500 -0.001 0.000 0.726 730 K HN -0.058 nan 8.250 nan 0.000 0.443 731 A N 1.745 124.560 122.820 -0.009 0.000 1.972 731 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 731 A C 1.693 179.264 177.584 -0.022 0.000 1.169 731 A CA 1.671 53.699 52.037 -0.016 0.000 0.635 731 A CB -0.625 18.365 19.000 -0.017 0.000 0.810 731 A HN 0.370 nan 8.150 nan 0.000 0.446 732 N N 0.299 118.988 118.700 -0.018 0.000 2.069 732 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 732 N C 1.609 177.106 175.510 -0.022 0.000 1.031 732 N CA 1.651 54.687 53.050 -0.024 0.000 0.852 732 N CB -0.341 38.136 38.487 -0.016 0.000 1.018 732 N HN 0.545 nan 8.380 nan 0.000 0.423 733 K N 0.717 121.113 120.400 -0.006 0.000 2.044 733 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 733 K C 1.856 178.461 176.600 0.008 0.000 1.049 733 K CA 1.109 57.402 56.287 0.010 0.000 0.927 733 K CB -0.152 32.358 32.500 0.016 0.000 0.713 733 K HN 0.368 nan 8.250 nan 0.000 0.443 734 E N 1.106 121.302 120.200 -0.006 0.000 2.106 734 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 734 E C 1.995 178.575 176.600 -0.034 0.000 0.984 734 E CA 0.827 57.219 56.400 -0.013 0.000 0.806 734 E CB 0.013 29.699 29.700 -0.022 0.000 0.750 734 E HN 0.281 nan 8.360 nan 0.000 0.458 735 I N 0.581 121.121 120.570 -0.051 0.000 2.163 735 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 735 I C 2.566 178.615 176.117 -0.113 0.000 1.081 735 I CA 0.696 61.946 61.300 -0.083 0.000 1.353 735 I CB -0.253 37.698 38.000 -0.081 0.000 1.054 735 I HN 0.132 nan 8.210 nan 0.000 0.407 736 L N 0.696 121.846 121.223 -0.123 0.000 2.043 736 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 736 L C 2.012 178.752 176.870 -0.217 0.000 1.075 736 L CA 1.868 56.556 54.840 -0.254 0.000 0.752 736 L CB -0.653 41.282 42.059 -0.207 0.000 0.891 736 L HN 0.232 nan 8.230 nan 0.000 0.432 737 D N -0.883 119.536 120.400 0.031 0.000 2.123 737 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 737 D C 2.228 178.598 176.300 0.115 0.000 0.992 737 D CA 0.947 55.062 54.000 0.192 0.000 0.833 737 D CB -0.075 40.794 40.800 0.116 0.000 0.954 737 D HN 0.250 nan 8.370 nan 0.000 0.455 738 E N 0.137 120.337 120.200 0.000 0.000 2.107 738 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 738 E C 2.082 178.657 176.600 -0.042 0.000 0.982 738 E CA 0.717 57.097 56.400 -0.032 0.000 0.809 738 E CB -0.163 29.471 29.700 -0.110 0.000 0.756 738 E HN 0.204 nan 8.360 nan 0.000 0.459 739 A N 0.210 122.955 122.820 -0.126 0.000 1.940 739 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 739 A C 2.021 179.521 177.584 -0.139 0.000 1.176 739 A CA 1.337 53.266 52.037 -0.181 0.000 0.631 739 A CB -0.937 17.884 19.000 -0.299 0.000 0.814 739 A HN 0.325 nan 8.150 nan 0.000 0.446 740 Y N -0.515 119.783 120.300 -0.003 0.000 2.224 740 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 740 Y C 2.560 178.480 175.900 0.033 0.000 1.146 740 Y CA 1.173 59.277 58.100 0.007 0.000 1.182 740 Y CB -0.281 38.180 38.460 0.002 0.000 0.983 740 Y HN 0.132 nan 8.280 nan 0.000 0.524 741 V N 0.149 120.183 119.914 0.200 0.000 2.307 741 V HA -0.353 3.767 4.120 -0.001 0.000 0.245 741 V C 2.108 178.340 176.094 0.230 0.000 1.045 741 V CA 2.067 64.480 62.300 0.188 0.000 1.024 741 V CB -0.648 31.285 31.823 0.182 0.000 0.651 741 V HN 0.456 nan 8.190 nan 0.000 0.449 742 M N 0.437 120.178 119.600 0.234 0.000 2.213 742 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 742 M C 2.219 178.608 176.300 0.148 0.000 1.062 742 M CA 1.984 57.456 55.300 0.287 0.000 1.105 742 M CB -0.609 32.086 32.600 0.159 0.000 1.385 742 M HN 0.353 nan 8.290 nan 0.000 0.417 743 A N 0.107 122.982 122.820 0.091 0.000 2.168 743 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 743 A C 2.190 179.813 177.584 0.065 0.000 1.152 743 A CA 1.576 53.645 52.037 0.054 0.000 0.716 743 A CB -0.581 18.446 19.000 0.045 0.000 0.794 743 A HN 0.570 nan 8.150 nan 0.000 0.465 744 S N -0.550 115.205 115.700 0.093 0.000 2.524 744 S HA 0.132 4.602 4.470 -0.001 0.000 0.215 744 S C 0.569 175.224 174.600 0.091 0.000 0.986 744 S CA 0.384 58.633 58.200 0.083 0.000 0.911 744 S CB -0.704 62.550 63.200 0.090 0.000 0.805 744 S HN 0.778 nan 8.310 nan 0.000 0.501 745 V N 1.223 121.184 119.914 0.078 0.000 2.266 745 V HA 0.324 4.444 4.120 -0.001 0.000 0.240 745 V C -0.155 175.946 176.094 0.012 0.000 1.225 745 V CA -0.275 62.087 62.300 0.104 0.000 1.237 745 V CB -0.740 31.051 31.823 -0.054 0.000 1.343 745 V HN 0.218 nan 8.190 nan 0.000 0.496 746 D N 4.867 125.262 120.400 -0.008 0.000 2.524 746 D HA 0.226 4.866 4.640 -0.001 0.000 0.222 746 D C -0.483 175.562 176.300 -0.425 0.000 1.142 746 D CA 0.244 54.156 54.000 -0.147 0.000 0.973 746 D CB 0.226 40.988 40.800 -0.063 0.000 1.025 746 D HN 0.808 nan 8.370 nan 0.000 0.519 747 N N 2.932 121.334 118.700 -0.496 0.000 2.260 747 N HA 0.210 4.949 4.740 -0.001 0.000 0.293 747 N C -2.174 173.122 175.510 -0.358 0.000 1.058 747 N CA -1.769 50.917 53.050 -0.607 0.000 0.824 747 N CB 2.495 40.387 38.487 -0.991 0.000 1.551 747 N HN -0.111 nan 8.380 nan 0.000 0.475 748 P HA -0.113 nan 4.420 nan 0.000 0.218 748 P C 0.229 177.266 177.300 -0.438 0.000 1.146 748 P CA 1.400 64.284 63.100 -0.359 0.000 0.813 748 P CB 0.092 31.483 31.700 -0.515 0.000 0.778 749 H N -2.638 116.343 119.070 -0.148 0.000 2.594 749 H HA 0.325 4.881 4.556 -0.001 0.000 0.279 749 H C 0.044 175.280 175.328 -0.152 0.000 1.042 749 H CA 0.030 55.964 56.048 -0.190 0.000 1.177 749 H CB 0.619 30.278 29.762 -0.172 0.000 1.524 749 H HN -0.024 nan 8.280 nan 0.000 0.537 750 V N 1.298 121.164 119.914 -0.080 0.000 2.638 750 V HA 0.152 4.271 4.120 -0.001 0.000 0.306 750 V C 0.331 176.398 176.094 -0.044 0.000 1.052 750 V CA -0.879 61.391 62.300 -0.050 0.000 0.885 750 V CB 2.249 34.041 31.823 -0.052 0.000 0.999 750 V HN 0.250 nan 8.190 nan 0.000 0.424 751 C N 4.527 123.832 119.300 0.008 0.000 2.644 751 C HA 0.384 4.844 4.460 -0.001 0.000 0.417 751 C C 0.798 175.802 174.990 0.024 0.000 1.304 751 C CA -0.336 58.693 59.018 0.018 0.000 2.035 751 C CB -0.255 27.510 27.740 0.042 0.000 2.673 751 C HN 0.820 nan 8.230 nan 0.000 0.602 752 R N 1.781 122.284 120.500 0.004 0.000 2.407 752 R HA 0.443 4.783 4.340 -0.001 0.000 0.303 752 R C -0.700 175.602 176.300 0.004 0.000 0.981 752 R CA -0.780 55.324 56.100 0.005 0.000 0.905 752 R CB 0.971 31.259 30.300 -0.020 0.000 1.099 752 R HN 0.642 nan 8.270 nan 0.000 0.459 753 L N 6.459 127.692 121.223 0.016 0.000 2.407 753 L HA 0.107 4.446 4.340 -0.001 0.000 0.282 753 L C 0.435 177.272 176.870 -0.055 0.000 1.110 753 L CA 0.590 55.418 54.840 -0.020 0.000 0.863 753 L CB 0.294 42.344 42.059 -0.015 0.000 1.207 753 L HN 0.781 nan 8.230 nan 0.000 0.454 754 L N 4.332 125.503 121.223 -0.087 0.000 2.068 754 L HA 0.283 4.622 4.340 -0.001 0.000 0.204 754 L C 1.245 178.019 176.870 -0.161 0.000 1.076 754 L CA 0.773 55.540 54.840 -0.121 0.000 0.753 754 L CB -0.665 41.305 42.059 -0.148 0.000 0.910 754 L HN 0.766 nan 8.230 nan 0.000 0.439 755 G N -0.769 107.914 108.800 -0.195 0.000 2.672 755 G HA2 0.638 4.597 3.960 -0.001 0.000 0.292 755 G HA3 0.638 4.597 3.960 -0.001 0.000 0.292 755 G C -1.834 172.927 174.900 -0.232 0.000 1.375 755 G CA -0.300 44.663 45.100 -0.229 0.000 0.890 755 G HN -0.051 nan 8.290 nan 0.000 0.476 756 I N -0.648 119.787 120.570 -0.225 0.000 2.802 756 I HA 0.619 4.789 4.170 -0.001 0.000 0.298 756 I C -1.356 174.650 176.117 -0.185 0.000 1.176 756 I CA -0.950 60.223 61.300 -0.212 0.000 1.025 756 I CB 2.203 40.090 38.000 -0.190 0.000 1.243 756 I HN 0.678 nan 8.210 nan 0.000 0.424 757 C N 8.621 127.825 119.300 -0.160 0.000 2.455 757 C HA 0.508 4.968 4.460 -0.001 0.000 0.321 757 C C -0.951 174.045 174.990 0.011 0.000 1.102 757 C CA -0.780 58.216 59.018 -0.036 0.000 1.413 757 C CB 0.003 27.780 27.740 0.062 0.000 1.952 757 C HN 0.572 nan 8.230 nan 0.000 0.428 758 L N 7.078 128.303 121.223 0.004 0.000 2.313 758 L HA 0.511 4.851 4.340 -0.001 0.000 0.282 758 L C 1.045 177.932 176.870 0.030 0.000 1.092 758 L CA 0.812 55.654 54.840 0.004 0.000 0.831 758 L CB 0.030 42.082 42.059 -0.012 0.000 1.159 758 L HN 0.963 nan 8.230 nan 0.000 0.442 759 T N -1.396 113.175 114.554 0.029 0.000 2.589 759 T HA 0.241 4.591 4.350 -0.001 0.000 0.261 759 T C 1.288 175.998 174.700 0.017 0.000 0.936 759 T CA 0.223 62.340 62.100 0.029 0.000 1.202 759 T CB 0.394 69.289 68.868 0.044 0.000 1.576 759 T HN 0.363 nan 8.240 nan 0.000 0.464 760 S N 0.521 116.229 115.700 0.014 0.000 2.365 760 S HA -0.002 4.468 4.470 -0.001 0.000 0.225 760 S C 1.038 175.645 174.600 0.012 0.000 1.039 760 S CA 1.643 59.849 58.200 0.010 0.000 1.033 760 S CB -0.887 62.317 63.200 0.007 0.000 0.887 760 S HN 1.057 nan 8.310 nan 0.000 0.447 761 T N 0.715 115.279 114.554 0.017 0.000 2.907 761 T HA 0.557 4.907 4.350 -0.001 0.000 0.292 761 T C -0.665 174.047 174.700 0.019 0.000 1.043 761 T CA -0.434 61.676 62.100 0.017 0.000 1.003 761 T CB 1.715 70.598 68.868 0.024 0.000 1.084 761 T HN 0.505 nan 8.240 nan 0.000 0.483 762 V N 4.317 124.234 119.914 0.006 0.000 2.686 762 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 762 V C -0.754 175.337 176.094 -0.006 0.000 1.055 762 V CA 0.233 62.528 62.300 -0.009 0.000 1.050 762 V CB 0.848 32.651 31.823 -0.033 0.000 0.984 762 V HN 0.974 nan 8.190 nan 0.000 0.482 763 Q N 5.789 125.573 119.800 -0.027 0.000 2.347 763 Q HA 0.633 4.973 4.340 -0.001 0.000 0.271 763 Q C -1.435 174.483 176.000 -0.136 0.000 1.064 763 Q CA -0.666 55.105 55.803 -0.053 0.000 0.800 763 Q CB 2.663 31.391 28.738 -0.017 0.000 1.304 763 Q HN 0.774 nan 8.270 nan 0.000 0.438 764 L N 2.608 123.760 121.223 -0.118 0.000 2.346 764 L HA 0.609 4.948 4.340 -0.001 0.000 0.274 764 L C -0.673 176.103 176.870 -0.156 0.000 1.007 764 L CA -1.120 53.637 54.840 -0.138 0.000 0.818 764 L CB 1.429 43.435 42.059 -0.087 0.000 1.284 764 L HN 0.468 nan 8.230 nan 0.000 0.424 765 I N 2.146 122.601 120.570 -0.191 0.000 2.382 765 I HA 0.409 4.579 4.170 -0.001 0.000 0.286 765 I C 0.240 176.282 176.117 -0.125 0.000 1.002 765 I CA -0.137 61.053 61.300 -0.184 0.000 1.135 765 I CB 1.444 39.270 38.000 -0.290 0.000 1.288 765 I HN 0.671 nan 8.210 nan 0.000 0.448 766 T N 2.184 116.696 114.554 -0.070 0.000 2.888 766 T HA 0.475 4.825 4.350 -0.001 0.000 0.288 766 T C -0.070 174.618 174.700 -0.021 0.000 1.063 766 T CA -0.871 61.203 62.100 -0.043 0.000 1.010 766 T CB 1.767 70.626 68.868 -0.014 0.000 1.214 766 T HN 0.465 nan 8.240 nan 0.000 0.533 767 Q N 0.173 119.968 119.800 -0.008 0.000 2.386 767 Q HA 0.225 4.565 4.340 -0.001 0.000 0.282 767 Q C -0.648 175.372 176.000 0.033 0.000 1.050 767 Q CA -0.291 55.521 55.803 0.015 0.000 0.918 767 Q CB 0.473 29.224 28.738 0.021 0.000 1.266 767 Q HN 0.564 nan 8.270 nan 0.000 0.423 768 L N 3.086 124.338 121.223 0.048 0.000 2.292 768 L HA 0.261 4.601 4.340 -0.001 0.000 0.284 768 L C -0.838 176.073 176.870 0.067 0.000 1.065 768 L CA 0.173 55.047 54.840 0.056 0.000 0.806 768 L CB 0.901 42.997 42.059 0.062 0.000 1.175 768 L HN 0.547 nan 8.230 nan 0.000 0.431 769 M N 7.081 126.723 119.600 0.071 0.000 2.055 769 M HA 0.312 4.791 4.480 -0.001 0.000 0.346 769 M C -1.761 174.595 176.300 0.094 0.000 1.074 769 M CA -1.772 53.589 55.300 0.102 0.000 1.009 769 M CB 0.881 33.539 32.600 0.095 0.000 1.423 769 M HN 0.398 nan 8.290 nan 0.000 0.410 770 P HA -0.075 nan 4.420 nan 0.000 0.218 770 P C 1.048 178.298 177.300 -0.082 0.000 1.148 770 P CA 1.424 64.496 63.100 -0.046 0.000 0.822 770 P CB 0.021 31.634 31.700 -0.146 0.000 0.784 771 F N -0.912 119.064 119.950 0.044 0.000 2.699 771 F HA 0.162 4.689 4.527 -0.001 0.000 0.298 771 F C 1.868 177.691 175.800 0.037 0.000 1.154 771 F CA 0.958 58.984 58.000 0.044 0.000 1.457 771 F CB -0.828 38.144 39.000 -0.047 0.000 1.106 771 F HN 0.002 nan 8.300 nan 0.000 0.585 772 G N -0.338 108.557 108.800 0.158 0.000 2.645 772 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.239 772 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.239 772 G C -0.053 174.881 174.900 0.057 0.000 1.331 772 G CA -0.828 44.330 45.100 0.097 0.000 0.890 772 G HN 0.650 nan 8.290 nan 0.000 0.572 773 C N -1.218 118.103 119.300 0.035 0.000 2.422 773 C HA 0.759 5.218 4.460 -0.001 0.000 0.364 773 C C 2.079 177.046 174.990 -0.037 0.000 1.251 773 C CA 0.032 59.041 59.018 -0.014 0.000 2.441 773 C CB 0.794 28.529 27.740 -0.007 0.000 2.393 773 C HN 1.372 nan 8.230 nan 0.000 0.606 774 L N 0.986 122.136 121.223 -0.121 0.000 2.217 774 L HA 0.061 4.400 4.340 -0.001 0.000 0.211 774 L C 1.974 178.808 176.870 -0.059 0.000 1.107 774 L CA 1.372 56.085 54.840 -0.211 0.000 0.783 774 L CB -1.072 40.786 42.059 -0.336 0.000 0.919 774 L HN 0.901 nan 8.230 nan 0.000 0.442 775 L N -0.520 120.703 121.223 -0.000 0.000 1.988 775 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 775 L C 2.070 178.994 176.870 0.089 0.000 1.071 775 L CA 1.956 56.831 54.840 0.058 0.000 0.744 775 L CB -0.962 41.138 42.059 0.068 0.000 0.893 775 L HN 0.283 nan 8.230 nan 0.000 0.433 776 D N -1.641 118.811 120.400 0.087 0.000 2.221 776 D HA -0.256 4.384 4.640 -0.001 0.000 0.204 776 D C 1.936 178.318 176.300 0.136 0.000 0.982 776 D CA 1.424 55.484 54.000 0.099 0.000 0.857 776 D CB -0.074 40.779 40.800 0.088 0.000 0.934 776 D HN 0.491 nan 8.370 nan 0.000 0.475 777 Y N 1.610 121.918 120.300 0.013 0.000 2.220 777 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 777 Y C 2.342 178.291 175.900 0.081 0.000 1.129 777 Y CA 1.157 59.262 58.100 0.008 0.000 1.161 777 Y CB -0.127 38.233 38.460 -0.166 0.000 0.997 777 Y HN -0.119 nan 8.280 nan 0.000 0.522 778 V N -0.909 119.109 119.914 0.174 0.000 2.427 778 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 778 V C 2.144 178.355 176.094 0.195 0.000 1.051 778 V CA 1.891 64.332 62.300 0.234 0.000 1.048 778 V CB -0.793 31.185 31.823 0.259 0.000 0.666 778 V HN 0.283 nan 8.190 nan 0.000 0.456 779 R N 0.718 121.295 120.500 0.129 0.000 2.148 779 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 779 R C 1.684 177.996 176.300 0.021 0.000 1.088 779 R CA 1.474 57.625 56.100 0.084 0.000 0.985 779 R CB -0.188 30.156 30.300 0.074 0.000 0.880 779 R HN 0.619 nan 8.270 nan 0.000 0.451 780 E N -0.429 119.780 120.200 0.016 0.000 2.419 780 E HA 0.065 4.414 4.350 -0.001 0.000 0.190 780 E C 0.023 176.458 176.600 -0.276 0.000 1.040 780 E CA 0.060 56.411 56.400 -0.081 0.000 0.900 780 E CB 0.415 30.094 29.700 -0.035 0.000 1.054 780 E HN 0.363 nan 8.360 nan 0.000 0.462 781 H N -1.315 117.638 119.070 -0.195 0.000 3.334 781 H HA 0.146 4.701 4.556 -0.001 0.000 0.256 781 H C 0.813 176.055 175.328 -0.143 0.000 1.162 781 H CA -0.124 55.798 56.048 -0.210 0.000 1.030 781 H CB 0.582 30.124 29.762 -0.366 0.000 2.151 781 H HN -0.011 nan 8.280 nan 0.000 0.742 782 K N 1.029 121.363 120.400 -0.110 0.000 2.052 782 K HA -0.209 4.110 4.320 -0.001 0.000 0.215 782 K C 1.469 177.738 176.600 -0.551 0.000 1.053 782 K CA 2.497 58.528 56.287 -0.427 0.000 0.934 782 K CB 0.010 32.241 32.500 -0.448 0.000 0.717 782 K HN 0.350 nan 8.250 nan 0.000 0.450 783 D N -0.270 119.936 120.400 -0.323 0.000 2.269 783 D HA -0.109 4.530 4.640 -0.001 0.000 0.208 783 D C 1.267 177.497 176.300 -0.118 0.000 0.963 783 D CA 0.904 54.765 54.000 -0.233 0.000 0.864 783 D CB -0.387 40.311 40.800 -0.170 0.000 0.936 783 D HN 0.091 nan 8.370 nan 0.000 0.505 784 N N -0.085 118.571 118.700 -0.072 0.000 2.376 784 N HA 0.123 4.862 4.740 -0.001 0.000 0.177 784 N C 0.229 175.765 175.510 0.044 0.000 1.024 784 N CA 0.136 53.186 53.050 -0.000 0.000 0.893 784 N CB 0.200 38.708 38.487 0.035 0.000 0.980 784 N HN 0.302 nan 8.380 nan 0.000 0.439 785 I N 0.868 121.498 120.570 0.100 0.000 2.471 785 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 785 I C 1.111 177.361 176.117 0.221 0.000 1.079 785 I CA -0.455 60.960 61.300 0.192 0.000 1.398 785 I CB 0.843 39.108 38.000 0.441 0.000 1.403 785 I HN -0.004 nan 8.210 nan 0.000 0.530 786 G N 3.326 112.227 108.800 0.169 0.000 2.705 786 G HA2 0.314 4.274 3.960 -0.001 0.000 0.299 786 G HA3 0.314 4.274 3.960 -0.001 0.000 0.299 786 G C 0.532 175.495 174.900 0.105 0.000 1.315 786 G CA -0.346 44.851 45.100 0.161 0.000 1.045 786 G HN 0.536 nan 8.290 nan 0.000 0.517 787 S N -0.729 115.015 115.700 0.074 0.000 2.354 787 S HA -0.207 4.262 4.470 -0.001 0.000 0.219 787 S C 2.335 176.904 174.600 -0.051 0.000 1.035 787 S CA 1.992 60.206 58.200 0.023 0.000 1.037 787 S CB -0.428 62.797 63.200 0.042 0.000 0.956 787 S HN 0.624 nan 8.310 nan 0.000 0.428 788 Q N 0.074 119.838 119.800 -0.061 0.000 2.133 788 Q HA -0.184 4.156 4.340 -0.001 0.000 0.208 788 Q C 1.721 177.516 176.000 -0.342 0.000 0.991 788 Q CA 1.924 57.622 55.803 -0.175 0.000 0.867 788 Q CB -0.563 28.062 28.738 -0.188 0.000 0.911 788 Q HN 0.671 nan 8.270 nan 0.000 0.417 789 Y N -0.482 119.578 120.300 -0.400 0.000 2.133 789 Y HA -0.173 4.377 4.550 -0.001 0.000 0.287 789 Y C 2.034 177.172 175.900 -1.270 0.000 1.134 789 Y CA 1.550 59.143 58.100 -0.844 0.000 1.133 789 Y CB -0.243 37.741 38.460 -0.794 0.000 0.987 789 Y HN 0.090 nan 8.280 nan 0.000 0.502 790 L N -0.647 120.192 121.223 -0.639 0.000 1.989 790 L HA -0.282 4.057 4.340 -0.001 0.000 0.211 790 L C 2.290 178.996 176.870 -0.273 0.000 1.071 790 L CA 1.317 55.929 54.840 -0.380 0.000 0.749 790 L CB -0.780 41.182 42.059 -0.161 0.000 0.890 790 L HN 0.263 nan 8.230 nan 0.000 0.431 791 L N -0.340 120.749 121.223 -0.223 0.000 2.265 791 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 791 L C 2.275 179.012 176.870 -0.222 0.000 1.117 791 L CA 0.793 55.538 54.840 -0.159 0.000 0.782 791 L CB -0.532 41.495 42.059 -0.053 0.000 0.914 791 L HN 0.432 nan 8.230 nan 0.000 0.441 792 N N -0.752 117.766 118.700 -0.304 0.000 2.220 792 N HA -0.139 4.601 4.740 -0.001 0.000 0.182 792 N C 1.664 177.081 175.510 -0.155 0.000 1.023 792 N CA 0.935 53.826 53.050 -0.264 0.000 0.856 792 N CB -0.048 38.231 38.487 -0.346 0.000 0.997 792 N HN 0.308 nan 8.380 nan 0.000 0.429 793 W N 1.755 122.962 121.300 -0.156 0.000 2.325 793 W HA -0.147 4.512 4.660 -0.001 0.000 0.299 793 W C 2.489 178.871 176.519 -0.227 0.000 1.215 793 W CA 0.076 57.318 57.345 -0.172 0.000 1.244 793 W CB -1.604 27.783 29.460 -0.121 0.000 1.140 793 W HN 0.123 nan 8.180 nan 0.000 0.523 794 C N -0.379 118.851 119.300 -0.118 0.000 2.413 794 C HA -0.183 4.277 4.460 -0.001 0.000 0.277 794 C C 2.851 177.684 174.990 -0.262 0.000 1.228 794 C CA 1.124 59.914 59.018 -0.379 0.000 1.731 794 C CB -1.387 25.701 27.740 -1.087 0.000 2.042 794 C HN 0.128 nan 8.230 nan 0.000 0.468 795 V N 0.847 120.603 119.914 -0.263 0.000 2.252 795 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 795 V C 2.514 178.510 176.094 -0.164 0.000 1.056 795 V CA 2.229 64.461 62.300 -0.114 0.000 1.022 795 V CB -1.028 30.745 31.823 -0.083 0.000 0.641 795 V HN 0.633 nan 8.190 nan 0.000 0.445 796 Q N -0.534 119.116 119.800 -0.249 0.000 2.030 796 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 796 Q C 2.290 178.077 176.000 -0.356 0.000 0.986 796 Q CA 2.037 57.520 55.803 -0.532 0.000 0.843 796 Q CB -0.340 28.126 28.738 -0.453 0.000 0.904 796 Q HN 0.584 nan 8.270 nan 0.000 0.420 797 I N 0.723 121.217 120.570 -0.126 0.000 2.335 797 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 797 I C 2.359 178.478 176.117 0.004 0.000 1.129 797 I CA 0.927 62.227 61.300 -0.000 0.000 1.402 797 I CB -0.396 37.687 38.000 0.139 0.000 1.069 797 I HN 0.190 nan 8.210 nan 0.000 0.424 798 A N 0.799 123.622 122.820 0.005 0.000 1.897 798 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 798 A C 2.328 179.822 177.584 -0.149 0.000 1.181 798 A CA 1.216 53.186 52.037 -0.111 0.000 0.620 798 A CB -0.300 18.700 19.000 0.000 0.000 0.821 798 A HN 0.292 nan 8.150 nan 0.000 0.443 799 K N -0.585 119.733 120.400 -0.136 0.000 2.026 799 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 799 K C 2.165 178.743 176.600 -0.037 0.000 1.048 799 K CA 1.211 57.449 56.287 -0.082 0.000 0.929 799 K CB -0.519 31.906 32.500 -0.124 0.000 0.713 799 K HN 0.448 nan 8.250 nan 0.000 0.439 800 G N 1.467 110.230 108.800 -0.062 0.000 2.446 800 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 800 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 800 G C 1.487 176.315 174.900 -0.120 0.000 1.168 800 G CA 0.695 45.782 45.100 -0.021 0.000 0.771 800 G HN 0.066 nan 8.290 nan 0.000 0.551 801 M N 0.806 120.196 119.600 -0.349 0.000 2.175 801 M HA -0.022 4.458 4.480 -0.001 0.000 0.264 801 M C 2.162 178.056 176.300 -0.676 0.000 1.063 801 M CA 0.731 55.594 55.300 -0.729 0.000 1.119 801 M CB -1.319 30.340 32.600 -1.567 0.000 1.377 801 M HN 0.422 nan 8.290 nan 0.000 0.415 802 N N -0.329 118.118 118.700 -0.421 0.000 2.166 802 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 802 N C 1.906 177.376 175.510 -0.066 0.000 1.019 802 N CA 1.018 53.993 53.050 -0.124 0.000 0.856 802 N CB -0.070 38.417 38.487 0.001 0.000 0.993 802 N HN 0.310 nan 8.380 nan 0.000 0.426 803 Y N 1.779 121.992 120.300 -0.145 0.000 2.181 803 Y HA -0.097 4.452 4.550 -0.001 0.000 0.288 803 Y C 2.099 177.923 175.900 -0.127 0.000 1.146 803 Y CA 1.347 59.380 58.100 -0.112 0.000 1.164 803 Y CB -0.332 38.068 38.460 -0.100 0.000 0.982 803 Y HN 0.054 nan 8.280 nan 0.000 0.515 804 L N -0.036 121.068 121.223 -0.198 0.000 2.156 804 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 804 L C 2.451 179.236 176.870 -0.141 0.000 1.095 804 L CA 1.727 56.428 54.840 -0.231 0.000 0.770 804 L CB -0.577 41.426 42.059 -0.092 0.000 0.914 804 L HN 0.311 nan 8.230 nan 0.000 0.439 805 E N 0.421 120.510 120.200 -0.184 0.000 2.072 805 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 805 E C 1.541 177.933 176.600 -0.347 0.000 0.982 805 E CA 1.042 57.175 56.400 -0.445 0.000 0.803 805 E CB 0.221 29.720 29.700 -0.334 0.000 0.755 805 E HN 0.354 nan 8.360 nan 0.000 0.453 806 D N 0.153 120.407 120.400 -0.243 0.000 2.218 806 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 806 D C 1.307 177.478 176.300 -0.215 0.000 0.976 806 D CA 0.869 54.752 54.000 -0.195 0.000 0.853 806 D CB -0.008 40.702 40.800 -0.150 0.000 0.939 806 D HN 0.128 nan 8.370 nan 0.000 0.481 807 R N 0.059 120.378 120.500 -0.300 0.000 2.427 807 R HA 0.230 4.570 4.340 -0.001 0.000 0.262 807 R C 0.074 176.325 176.300 -0.081 0.000 0.943 807 R CA -0.190 55.762 56.100 -0.246 0.000 1.081 807 R CB 0.532 30.572 30.300 -0.434 0.000 1.166 807 R HN 0.045 nan 8.270 nan 0.000 0.534 808 R N 0.205 120.701 120.500 -0.008 0.000 3.770 808 R HA -0.174 4.166 4.340 -0.001 0.000 0.305 808 R C -0.660 175.809 176.300 0.282 0.000 1.184 808 R CA 0.633 56.850 56.100 0.196 0.000 0.823 808 R CB -2.415 27.957 30.300 0.121 0.000 1.285 808 R HN 0.189 nan 8.270 nan 0.000 0.499 809 L N 0.640 122.036 121.223 0.288 0.000 2.343 809 L HA 0.523 4.863 4.340 -0.001 0.000 0.275 809 L C 0.577 177.660 176.870 0.356 0.000 1.056 809 L CA -1.112 53.908 54.840 0.300 0.000 0.804 809 L CB 1.837 44.027 42.059 0.219 0.000 1.203 809 L HN -0.192 nan 8.230 nan 0.000 0.440 810 V N 1.084 121.163 119.914 0.275 0.000 2.334 810 V HA 0.171 4.291 4.120 -0.001 0.000 0.281 810 V C 0.821 177.067 176.094 0.253 0.000 1.016 810 V CA -0.614 61.794 62.300 0.180 0.000 0.832 810 V CB 0.919 32.749 31.823 0.013 0.000 0.999 810 V HN 0.775 nan 8.190 nan 0.000 0.439 811 H N 4.874 124.104 119.070 0.267 0.000 2.276 811 H HA -0.055 4.501 4.556 -0.001 0.000 0.301 811 H C 1.717 177.084 175.328 0.065 0.000 1.073 811 H CA 2.446 58.653 56.048 0.264 0.000 1.311 811 H CB 0.377 30.296 29.762 0.261 0.000 1.379 811 H HN 0.743 nan 8.280 nan 0.000 0.494 812 R N -1.196 119.449 120.500 0.242 0.000 3.428 812 R HA -0.176 4.164 4.340 -0.001 0.000 0.404 812 R C -0.145 176.270 176.300 0.192 0.000 0.489 812 R CA 1.458 57.602 56.100 0.072 0.000 1.482 812 R CB -1.397 28.685 30.300 -0.364 0.000 1.960 812 R HN 0.362 nan 8.270 nan 0.000 0.331 813 D N 0.612 121.190 120.400 0.296 0.000 2.891 813 D HA 0.185 4.825 4.640 -0.001 0.000 0.332 813 D C -1.058 175.516 176.300 0.457 0.000 1.369 813 D CA -0.372 53.817 54.000 0.316 0.000 0.827 813 D CB 0.369 41.312 40.800 0.239 0.000 1.141 813 D HN 0.025 nan 8.370 nan 0.000 0.464 814 L N 1.489 122.986 121.223 0.456 0.000 2.367 814 L HA 0.672 5.012 4.340 -0.001 0.000 0.275 814 L C -0.471 176.472 176.870 0.121 0.000 1.129 814 L CA 0.104 55.055 54.840 0.185 0.000 0.839 814 L CB 0.534 42.690 42.059 0.163 0.000 1.133 814 L HN 0.210 nan 8.230 nan 0.000 0.453 815 A N 3.737 126.557 122.820 0.001 0.000 2.583 815 A HA 0.641 4.960 4.320 -0.001 0.000 0.292 815 A C 0.436 177.997 177.584 -0.038 0.000 1.045 815 A CA -0.155 51.806 52.037 -0.126 0.000 0.672 815 A CB 0.088 18.626 19.000 -0.770 0.000 1.283 815 A HN 1.112 nan 8.150 nan 0.000 0.419 816 A N 0.564 123.419 122.820 0.058 0.000 2.024 816 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 816 A C 1.931 179.504 177.584 -0.018 0.000 1.164 816 A CA 2.131 54.192 52.037 0.040 0.000 0.643 816 A CB -0.616 18.453 19.000 0.114 0.000 0.806 816 A HN 1.096 nan 8.150 nan 0.000 0.451 817 R N -1.194 119.270 120.500 -0.060 0.000 2.148 817 R HA 0.013 4.353 4.340 -0.001 0.000 0.223 817 R C 0.917 177.187 176.300 -0.049 0.000 1.088 817 R CA 1.471 57.532 56.100 -0.065 0.000 0.985 817 R CB -0.432 29.796 30.300 -0.122 0.000 0.880 817 R HN 0.294 nan 8.270 nan 0.000 0.451 818 N N 0.494 119.168 118.700 -0.043 0.000 2.336 818 N HA 0.080 4.820 4.740 -0.001 0.000 0.189 818 N C -0.751 174.768 175.510 0.015 0.000 1.113 818 N CA 0.252 53.316 53.050 0.023 0.000 0.858 818 N CB 0.818 39.371 38.487 0.109 0.000 0.970 818 N HN -0.024 nan 8.380 nan 0.000 0.471 819 V N 2.622 122.516 119.914 -0.033 0.000 2.318 819 V HA 0.290 4.410 4.120 -0.001 0.000 0.271 819 V C 0.230 176.261 176.094 -0.106 0.000 1.030 819 V CA -0.570 61.687 62.300 -0.072 0.000 0.844 819 V CB 0.859 32.622 31.823 -0.101 0.000 1.015 819 V HN 0.039 nan 8.190 nan 0.000 0.460 820 L N 4.943 126.115 121.223 -0.086 0.000 2.399 820 L HA 0.538 4.877 4.340 -0.001 0.000 0.266 820 L C -0.172 176.601 176.870 -0.162 0.000 1.114 820 L CA -0.739 54.050 54.840 -0.086 0.000 0.804 820 L CB 1.572 43.617 42.059 -0.023 0.000 1.146 820 L HN 0.288 nan 8.230 nan 0.000 0.451 821 V N 2.439 122.243 119.914 -0.183 0.000 2.383 821 V HA 0.151 4.270 4.120 -0.001 0.000 0.275 821 V C 0.794 176.816 176.094 -0.120 0.000 1.036 821 V CA -0.361 61.760 62.300 -0.299 0.000 0.889 821 V CB 1.290 32.788 31.823 -0.542 0.000 0.985 821 V HN 0.757 nan 8.190 nan 0.000 0.459 822 K N 2.534 122.883 120.400 -0.086 0.000 2.099 822 K HA 0.092 4.411 4.320 -0.001 0.000 0.203 822 K C 0.797 177.351 176.600 -0.075 0.000 1.047 822 K CA 1.178 57.502 56.287 0.062 0.000 0.963 822 K CB 0.459 33.088 32.500 0.216 0.000 0.759 822 K HN 0.858 nan 8.250 nan 0.000 0.451 823 T N -2.992 111.388 114.554 -0.291 0.000 2.896 823 T HA 0.324 4.673 4.350 -0.001 0.000 0.297 823 T C -2.614 171.665 174.700 -0.702 0.000 1.108 823 T CA -1.919 59.776 62.100 -0.674 0.000 1.004 823 T CB 1.773 70.411 68.868 -0.383 0.000 1.159 823 T HN -0.218 nan 8.240 nan 0.000 0.499 824 P HA -0.065 nan 4.420 nan 0.000 0.227 824 P C 0.814 178.242 177.300 0.215 0.000 1.145 824 P CA 0.953 63.807 63.100 -0.411 0.000 0.769 824 P CB 0.006 31.545 31.700 -0.268 0.000 0.769 825 Q N -2.004 117.823 119.800 0.045 0.000 2.135 825 Q HA 0.176 4.515 4.340 -0.001 0.000 0.222 825 Q C -0.446 175.657 176.000 0.172 0.000 0.808 825 Q CA -0.061 55.834 55.803 0.153 0.000 1.049 825 Q CB -0.070 28.672 28.738 0.006 0.000 1.168 825 Q HN 0.322 nan 8.270 nan 0.000 0.483 826 H N 0.413 119.485 119.070 0.004 0.000 3.240 826 H HA 0.431 4.987 4.556 -0.001 0.000 0.329 826 H C -1.409 173.885 175.328 -0.057 0.000 1.024 826 H CA -0.644 55.410 56.048 0.010 0.000 1.487 826 H CB 1.243 30.989 29.762 -0.027 0.000 1.909 826 H HN 0.080 nan 8.280 nan 0.000 0.465 827 V N 1.977 121.696 119.914 -0.326 0.000 2.815 827 V HA 0.751 4.871 4.120 -0.001 0.000 0.314 827 V C -0.754 175.168 176.094 -0.287 0.000 1.064 827 V CA -0.839 61.274 62.300 -0.311 0.000 0.952 827 V CB 2.076 33.701 31.823 -0.331 0.000 1.020 827 V HN 0.726 nan 8.190 nan 0.000 0.439 828 K N 3.144 123.434 120.400 -0.182 0.000 2.477 828 K HA 0.682 5.002 4.320 -0.001 0.000 0.255 828 K C -1.375 175.191 176.600 -0.057 0.000 0.952 828 K CA -0.705 55.520 56.287 -0.103 0.000 0.826 828 K CB 2.836 35.297 32.500 -0.064 0.000 1.331 828 K HN 0.694 nan 8.250 nan 0.000 0.437 829 I N 2.261 122.817 120.570 -0.023 0.000 2.353 829 I HA 0.230 4.400 4.170 -0.001 0.000 0.293 829 I C 0.271 176.456 176.117 0.113 0.000 0.992 829 I CA -0.360 60.949 61.300 0.014 0.000 1.268 829 I CB 1.348 39.323 38.000 -0.041 0.000 1.387 829 I HN 0.697 nan 8.210 nan 0.000 0.478 830 T N 0.449 115.100 114.554 0.162 0.000 2.844 830 T HA 0.305 4.654 4.350 -0.001 0.000 0.274 830 T C -0.015 174.838 174.700 0.254 0.000 0.991 830 T CA -0.656 61.551 62.100 0.178 0.000 0.983 830 T CB 0.986 69.913 68.868 0.098 0.000 1.310 830 T HN 0.602 nan 8.240 nan 0.000 0.596 831 D N -0.330 120.148 120.400 0.131 0.000 2.811 831 D HA -0.161 4.479 4.640 -0.001 0.000 0.231 831 D C -0.407 175.804 176.300 -0.150 0.000 1.157 831 D CA 0.560 54.576 54.000 0.027 0.000 0.716 831 D CB -1.485 39.366 40.800 0.084 0.000 1.077 831 D HN 0.537 nan 8.370 nan 0.000 0.428 832 F N 0.456 120.294 119.950 -0.187 0.000 2.518 832 F HA 0.382 4.908 4.527 -0.001 0.000 0.359 832 F C 1.715 177.348 175.800 -0.279 0.000 1.118 832 F CA 0.906 58.713 58.000 -0.321 0.000 1.287 832 F CB 0.729 39.712 39.000 -0.028 0.000 1.132 832 F HN 0.135 nan 8.300 nan 0.000 0.587 833 G N 5.090 113.022 108.800 -1.446 0.000 2.205 833 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.269 833 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.269 833 G C 1.050 175.515 174.900 -0.725 0.000 0.977 833 G CA 0.765 45.127 45.100 -1.230 0.000 0.652 833 G HN 0.731 nan 8.290 nan 0.000 0.539 834 L N -0.399 120.431 121.223 -0.655 0.000 2.141 834 L HA 0.064 4.403 4.340 -0.001 0.000 0.209 834 L C 3.259 179.547 176.870 -0.972 0.000 1.094 834 L CA 1.583 56.045 54.840 -0.629 0.000 0.763 834 L CB -0.573 41.198 42.059 -0.480 0.000 0.908 834 L HN 0.446 nan 8.230 nan 0.000 0.437 835 A N -0.051 122.106 122.820 -1.106 0.000 1.877 835 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 835 A C 2.342 179.554 177.584 -0.619 0.000 1.186 835 A CA 1.732 53.117 52.037 -1.086 0.000 0.620 835 A CB -0.460 18.109 19.000 -0.719 0.000 0.822 835 A HN 0.253 nan 8.150 nan 0.000 0.443 836 K N -0.765 119.325 120.400 -0.518 0.000 2.211 836 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 836 K C 0.431 176.862 176.600 -0.282 0.000 1.047 836 K CA 0.546 56.621 56.287 -0.352 0.000 0.935 836 K CB -0.288 32.014 32.500 -0.330 0.000 0.728 836 K HN 0.498 nan 8.250 nan 0.000 0.452 854 I N 1.283 121.979 120.570 0.209 0.000 2.113 854 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 854 I C 1.795 177.982 176.117 0.116 0.000 1.057 854 I CA 1.611 62.983 61.300 0.119 0.000 1.314 854 I CB -0.850 37.168 38.000 0.029 0.000 1.022 854 I HN 0.229 nan 8.210 nan 0.000 0.408 855 K N -0.999 119.487 120.400 0.145 0.000 2.519 855 K HA -0.163 4.157 4.320 -0.001 0.000 0.196 855 K C 1.881 178.428 176.600 -0.088 0.000 1.041 855 K CA 0.821 57.071 56.287 -0.061 0.000 0.954 855 K CB -0.015 32.340 32.500 -0.243 0.000 0.774 855 K HN 0.483 nan 8.250 nan 0.000 0.480 856 W N 0.153 121.563 121.300 0.183 0.000 2.915 856 W HA 0.216 4.876 4.660 -0.000 0.000 0.276 856 W C 0.410 177.085 176.519 0.260 0.000 1.215 856 W CA -0.416 57.092 57.345 0.272 0.000 1.514 856 W CB 0.187 29.802 29.460 0.259 0.000 1.017 856 W HN -0.000 nan 8.180 nan 0.000 0.598 857 M N 0.742 120.515 119.600 0.289 0.000 2.245 857 M HA 0.245 4.725 4.480 -0.001 0.000 0.330 857 M C 0.726 176.733 176.300 -0.488 0.000 1.098 857 M CA 0.095 55.425 55.300 0.050 0.000 1.172 857 M CB 0.560 33.180 32.600 0.034 0.000 1.467 857 M HN -0.249 nan 8.290 nan 0.000 0.454 858 A N 1.651 124.053 122.820 -0.697 0.000 2.366 858 A HA 0.233 4.553 4.320 -0.001 0.000 0.249 858 A C 0.833 177.772 177.584 -1.075 0.000 1.084 858 A CA -0.607 50.522 52.037 -1.513 0.000 0.794 858 A CB 0.221 18.866 19.000 -0.591 0.000 1.034 858 A HN 0.954 nan 8.150 nan 0.000 0.491 859 L N 0.648 121.133 121.223 -1.230 0.000 2.013 859 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 859 L C 2.667 179.306 176.870 -0.385 0.000 1.073 859 L CA 2.874 57.358 54.840 -0.593 0.000 0.753 859 L CB -0.648 41.212 42.059 -0.332 0.000 0.890 859 L HN 0.895 nan 8.230 nan 0.000 0.432 860 E N -1.421 118.606 120.200 -0.288 0.000 2.153 860 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 860 E C 1.941 178.389 176.600 -0.253 0.000 0.988 860 E CA 1.471 57.783 56.400 -0.147 0.000 0.811 860 E CB -0.702 28.981 29.700 -0.027 0.000 0.746 860 E HN 0.545 nan 8.360 nan 0.000 0.466 861 S N 1.283 116.757 115.700 -0.377 0.000 2.383 861 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 861 S C 2.156 176.537 174.600 -0.365 0.000 1.026 861 S CA 1.230 59.109 58.200 -0.535 0.000 0.981 861 S CB -0.268 62.592 63.200 -0.566 0.000 0.818 861 S HN 0.309 nan 8.310 nan 0.000 0.472 862 I N 0.791 121.173 120.570 -0.313 0.000 2.406 862 I HA -0.035 4.135 4.170 -0.001 0.000 0.249 862 I C 1.759 177.715 176.117 -0.269 0.000 1.122 862 I CA 1.026 62.182 61.300 -0.239 0.000 1.431 862 I CB -0.302 37.553 38.000 -0.242 0.000 1.087 862 I HN 0.195 nan 8.210 nan 0.000 0.424 863 L N -0.086 120.894 121.223 -0.405 0.000 2.416 863 L HA 0.056 4.396 4.340 -0.001 0.000 0.216 863 L C 1.189 177.599 176.870 -0.767 0.000 1.098 863 L CA 0.625 55.093 54.840 -0.619 0.000 0.840 863 L CB -0.100 41.462 42.059 -0.830 0.000 0.981 863 L HN 0.382 nan 8.230 nan 0.000 0.462 864 H N -1.339 117.655 119.070 -0.127 0.000 3.124 864 H HA 0.242 4.797 4.556 -0.002 0.000 0.250 864 H C -0.057 175.195 175.328 -0.128 0.000 1.184 864 H CA -0.476 55.509 56.048 -0.106 0.000 1.013 864 H CB 0.513 30.218 29.762 -0.096 0.000 1.891 864 H HN -0.073 nan 8.280 nan 0.000 0.687 865 R N 0.978 121.413 120.500 -0.109 0.000 3.358 865 R HA -0.146 4.193 4.340 -0.001 0.000 0.248 865 R C -0.469 175.682 176.300 -0.248 0.000 0.981 865 R CA 0.187 56.197 56.100 -0.149 0.000 0.662 865 R CB -2.437 27.896 30.300 0.054 0.000 1.037 865 R HN 0.475 nan 8.270 nan 0.000 0.460 866 I N 0.808 121.153 120.570 -0.374 0.000 2.365 866 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 866 I C -0.116 175.680 176.117 -0.535 0.000 1.004 866 I CA -0.547 60.587 61.300 -0.278 0.000 1.311 866 I CB 0.839 38.766 38.000 -0.121 0.000 1.401 866 I HN 0.050 nan 8.210 nan 0.000 0.491 867 Y N 4.210 124.516 120.300 0.011 0.000 2.349 867 Y HA 0.350 4.900 4.550 -0.000 0.000 0.324 867 Y C 0.473 176.364 175.900 -0.014 0.000 1.005 867 Y CA -0.733 57.376 58.100 0.014 0.000 1.240 867 Y CB 1.819 40.286 38.460 0.012 0.000 1.117 867 Y HN 0.555 nan 8.280 nan 0.000 0.463 868 T N -3.450 111.169 114.554 0.108 0.000 2.807 868 T HA 0.325 4.675 4.350 -0.001 0.000 0.277 868 T C 0.549 175.278 174.700 0.048 0.000 1.006 868 T CA -0.508 61.597 62.100 0.009 0.000 1.006 868 T CB 0.935 69.829 68.868 0.043 0.000 1.274 868 T HN 0.643 nan 8.240 nan 0.000 0.569 869 H N -0.250 118.939 119.070 0.198 0.000 2.389 869 H HA 0.032 4.588 4.556 -0.001 0.000 0.299 869 H C 2.280 177.743 175.328 0.225 0.000 1.081 869 H CA 1.381 57.584 56.048 0.258 0.000 1.345 869 H CB 0.139 30.038 29.762 0.229 0.000 1.393 869 H HN 0.365 nan 8.280 nan 0.000 0.520 870 Q N 0.240 120.185 119.800 0.241 0.000 2.297 870 Q HA -0.072 4.268 4.340 -0.001 0.000 0.204 870 Q C 2.370 178.506 176.000 0.227 0.000 0.962 870 Q CA 1.245 57.139 55.803 0.151 0.000 0.879 870 Q CB -0.037 28.771 28.738 0.116 0.000 0.947 870 Q HN 0.547 nan 8.270 nan 0.000 0.462 871 S N 0.003 115.848 115.700 0.242 0.000 2.461 871 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 871 S C 1.177 176.011 174.600 0.390 0.000 1.005 871 S CA 0.707 59.067 58.200 0.267 0.000 0.942 871 S CB 0.127 63.410 63.200 0.138 0.000 0.776 871 S HN 0.085 nan 8.310 nan 0.000 0.514 872 D N 1.555 122.208 120.400 0.423 0.000 2.194 872 D HA 0.080 4.719 4.640 -0.001 0.000 0.204 872 D C 2.001 178.666 176.300 0.609 0.000 0.964 872 D CA 0.568 54.892 54.000 0.539 0.000 0.846 872 D CB -0.301 40.850 40.800 0.584 0.000 0.962 872 D HN 0.310 nan 8.370 nan 0.000 0.490 873 V N 0.909 121.038 119.914 0.357 0.000 2.490 873 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 873 V C 2.104 178.390 176.094 0.320 0.000 1.061 873 V CA 1.080 63.401 62.300 0.034 0.000 1.064 873 V CB -0.367 31.265 31.823 -0.319 0.000 0.670 873 V HN 0.384 nan 8.190 nan 0.000 0.461 874 W N 1.290 122.735 121.300 0.242 0.000 2.353 874 W HA -0.178 4.481 4.660 -0.001 0.000 0.319 874 W C 2.572 179.378 176.519 0.477 0.000 1.207 874 W CA 2.058 59.614 57.345 0.353 0.000 1.291 874 W CB -0.708 28.945 29.460 0.322 0.000 1.159 874 W HN 0.320 nan 8.180 nan 0.000 0.478 875 S N -0.056 116.157 115.700 0.854 0.000 2.419 875 S HA -0.272 4.197 4.470 -0.001 0.000 0.235 875 S C 1.477 176.467 174.600 0.651 0.000 1.019 875 S CA 1.675 60.330 58.200 0.758 0.000 0.982 875 S CB -0.949 62.621 63.200 0.617 0.000 0.789 875 S HN 0.435 nan 8.310 nan 0.000 0.490 876 Y N 2.363 122.947 120.300 0.474 0.000 2.163 876 Y HA -0.023 4.526 4.550 -0.001 0.000 0.288 876 Y C 2.398 178.491 175.900 0.322 0.000 1.136 876 Y CA 1.239 59.570 58.100 0.386 0.000 1.147 876 Y CB -1.000 37.727 38.460 0.444 0.000 0.987 876 Y HN 0.201 nan 8.280 nan 0.000 0.509 877 G N -0.198 108.785 108.800 0.306 0.000 2.476 877 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 877 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 877 G C 1.645 176.797 174.900 0.420 0.000 1.164 877 G CA 1.760 46.878 45.100 0.029 0.000 0.768 877 G HN 0.372 nan 8.290 nan 0.000 0.560 878 V N 0.805 121.140 119.914 0.702 0.000 2.343 878 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 878 V C 3.091 179.517 176.094 0.554 0.000 1.051 878 V CA 2.290 64.951 62.300 0.602 0.000 1.036 878 V CB -1.121 30.945 31.823 0.404 0.000 0.654 878 V HN 0.375 nan 8.190 nan 0.000 0.451 879 T N 0.379 115.205 114.554 0.454 0.000 2.652 879 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 879 T C 2.003 176.789 174.700 0.143 0.000 1.039 879 T CA 1.867 64.147 62.100 0.301 0.000 1.153 879 T CB -0.351 68.600 68.868 0.138 0.000 0.863 879 T HN 0.275 nan 8.240 nan 0.000 0.428 880 V N 0.029 119.917 119.914 -0.045 0.000 2.324 880 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 880 V C 1.981 178.149 176.094 0.123 0.000 1.060 880 V CA 1.859 64.116 62.300 -0.072 0.000 1.042 880 V CB -0.712 31.020 31.823 -0.150 0.000 0.650 880 V HN 0.645 nan 8.190 nan 0.000 0.450 881 W N 1.086 122.452 121.300 0.110 0.000 2.335 881 W HA -0.210 4.451 4.660 0.000 0.000 0.311 881 W C 2.436 179.007 176.519 0.087 0.000 1.213 881 W CA 2.117 59.556 57.345 0.157 0.000 1.274 881 W CB -0.216 29.414 29.460 0.283 0.000 1.148 881 W HN 0.260 nan 8.180 nan 0.000 0.498 882 E N -0.046 120.361 120.200 0.345 0.000 2.147 882 E HA -0.291 4.058 4.350 -0.001 0.000 0.199 882 E C 2.101 178.652 176.600 -0.082 0.000 1.005 882 E CA 2.102 58.589 56.400 0.144 0.000 0.810 882 E CB -0.574 29.342 29.700 0.359 0.000 0.736 882 E HN 0.409 nan 8.360 nan 0.000 0.460 883 L N -0.249 120.944 121.223 -0.050 0.000 2.068 883 L HA -0.111 4.229 4.340 -0.001 0.000 0.204 883 L C 2.421 179.106 176.870 -0.309 0.000 1.076 883 L CA 0.489 55.277 54.840 -0.086 0.000 0.753 883 L CB -0.309 41.757 42.059 0.012 0.000 0.910 883 L HN 0.178 nan 8.230 nan 0.000 0.439 884 M N -0.146 119.264 119.600 -0.317 0.000 2.374 884 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 884 M C 1.948 177.917 176.300 -0.551 0.000 1.067 884 M CA 1.541 56.592 55.300 -0.415 0.000 1.103 884 M CB -1.394 31.078 32.600 -0.213 0.000 1.402 884 M HN 0.399 nan 8.290 nan 0.000 0.444 885 T N -4.043 110.162 114.554 -0.581 0.000 3.186 885 T HA 0.186 4.536 4.350 -0.001 0.000 0.257 885 T C 0.401 174.999 174.700 -0.171 0.000 1.029 885 T CA -0.482 61.333 62.100 -0.475 0.000 0.916 885 T CB -0.749 67.592 68.868 -0.878 0.000 1.041 885 T HN 0.210 nan 8.240 nan 0.000 0.562 886 F N 1.350 121.221 119.950 -0.132 0.000 3.100 886 F HA -0.136 4.391 4.527 -0.001 0.000 0.284 886 F C 1.486 177.264 175.800 -0.036 0.000 0.875 886 F CA 1.132 59.108 58.000 -0.041 0.000 1.039 886 F CB -1.936 37.049 39.000 -0.025 0.000 1.111 886 F HN 0.666 nan 8.300 nan 0.000 0.575 887 G N -1.649 107.171 108.800 0.034 0.000 2.205 887 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.180 887 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.180 887 G C 0.304 175.241 174.900 0.062 0.000 1.004 887 G CA -0.202 44.940 45.100 0.071 0.000 0.670 887 G HN 0.558 nan 8.290 nan 0.000 0.496 888 S N 0.319 115.985 115.700 -0.057 0.000 2.560 888 S HA 0.335 4.804 4.470 -0.001 0.000 0.276 888 S C 0.576 175.322 174.600 0.243 0.000 1.350 888 S CA 0.327 58.533 58.200 0.011 0.000 1.024 888 S CB 0.811 63.915 63.200 -0.159 0.000 0.864 888 S HN 0.462 nan 8.310 nan 0.000 0.536 889 K N 2.205 122.778 120.400 0.288 0.000 2.201 889 K HA 0.343 4.663 4.320 -0.001 0.000 0.278 889 K C -2.641 174.095 176.600 0.228 0.000 1.027 889 K CA -1.731 54.723 56.287 0.279 0.000 0.909 889 K CB 0.553 33.158 32.500 0.176 0.000 1.062 889 K HN 0.276 nan 8.250 nan 0.000 0.465 890 P HA 0.038 nan 4.420 nan 0.000 0.276 890 P C -1.276 175.740 177.300 -0.475 0.000 1.243 890 P CA -0.159 62.493 63.100 -0.746 0.000 0.768 890 P CB 0.151 31.276 31.700 -0.958 0.000 0.856 891 Y N -0.119 119.941 120.300 -0.401 0.000 3.027 891 Y HA -0.263 4.287 4.550 0.000 0.000 0.195 891 Y C 0.486 176.305 175.900 -0.135 0.000 1.381 891 Y CA 0.019 57.967 58.100 -0.253 0.000 1.015 891 Y CB -2.378 35.916 38.460 -0.276 0.000 1.329 891 Y HN 0.358 nan 8.280 nan 0.000 0.462 892 D N 0.640 121.048 120.400 0.014 0.000 2.348 892 D HA 0.443 5.082 4.640 -0.001 0.000 0.253 892 D C 1.115 177.439 176.300 0.041 0.000 1.161 892 D CA 1.608 55.634 54.000 0.043 0.000 0.876 892 D CB 0.827 41.665 40.800 0.064 0.000 1.160 892 D HN 0.634 nan 8.370 nan 0.000 0.459 893 G N 3.158 111.980 108.800 0.036 0.000 2.195 893 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.224 893 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.224 893 G C 0.314 175.225 174.900 0.018 0.000 0.990 893 G CA -0.045 45.071 45.100 0.027 0.000 0.639 893 G HN 0.516 nan 8.290 nan 0.000 0.514 894 I N 2.527 123.108 120.570 0.019 0.000 2.371 894 I HA 0.323 4.492 4.170 -0.001 0.000 0.282 894 I C -2.136 173.969 176.117 -0.020 0.000 1.031 894 I CA -2.264 59.034 61.300 -0.004 0.000 1.180 894 I CB 1.658 39.653 38.000 -0.007 0.000 1.336 894 I HN -0.175 nan 8.210 nan 0.000 0.467 895 P HA -0.101 nan 4.420 nan 0.000 0.264 895 P C 0.719 177.993 177.300 -0.043 0.000 1.173 895 P CA 0.270 63.357 63.100 -0.021 0.000 0.761 895 P CB 0.840 32.528 31.700 -0.020 0.000 0.794 896 A N 3.337 126.139 122.820 -0.030 0.000 1.883 896 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 896 A C 2.185 179.731 177.584 -0.064 0.000 1.186 896 A CA 2.405 54.416 52.037 -0.043 0.000 0.624 896 A CB -1.762 17.234 19.000 -0.007 0.000 0.822 896 A HN 0.626 nan 8.150 nan 0.000 0.444 897 S N 0.024 115.696 115.700 -0.047 0.000 2.440 897 S HA -0.172 4.297 4.470 -0.001 0.000 0.238 897 S C 1.099 175.657 174.600 -0.071 0.000 1.010 897 S CA 1.489 59.657 58.200 -0.053 0.000 0.972 897 S CB -0.423 62.755 63.200 -0.037 0.000 0.774 897 S HN 0.717 nan 8.310 nan 0.000 0.501 898 E N -0.022 120.131 120.200 -0.078 0.000 2.501 898 E HA 0.264 4.614 4.350 -0.001 0.000 0.200 898 E C 0.798 177.317 176.600 -0.134 0.000 1.016 898 E CA -0.317 56.030 56.400 -0.089 0.000 0.921 898 E CB 0.190 29.851 29.700 -0.067 0.000 1.034 898 E HN 0.416 nan 8.360 nan 0.000 0.468 899 I N 1.334 121.801 120.570 -0.173 0.000 2.333 899 I HA -0.190 3.979 4.170 -0.001 0.000 0.246 899 I C 2.661 178.616 176.117 -0.270 0.000 1.106 899 I CA 1.303 62.433 61.300 -0.283 0.000 1.411 899 I CB -1.034 36.766 38.000 -0.333 0.000 1.082 899 I HN 0.099 nan 8.210 nan 0.000 0.420 900 S N 0.384 115.959 115.700 -0.208 0.000 2.419 900 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 900 S C 2.078 176.587 174.600 -0.152 0.000 1.019 900 S CA 1.548 59.633 58.200 -0.192 0.000 0.982 900 S CB -0.516 62.578 63.200 -0.176 0.000 0.789 900 S HN 0.382 nan 8.310 nan 0.000 0.490 901 S N 3.226 118.847 115.700 -0.132 0.000 2.329 901 S HA 0.033 4.503 4.470 -0.001 0.000 0.215 901 S C 2.034 176.579 174.600 -0.091 0.000 1.031 901 S CA 1.290 59.432 58.200 -0.097 0.000 0.985 901 S CB -0.830 62.322 63.200 -0.081 0.000 0.917 901 S HN 0.813 nan 8.310 nan 0.000 0.441 902 I N 0.122 120.623 120.570 -0.114 0.000 2.315 902 I HA -0.159 4.011 4.170 -0.001 0.000 0.251 902 I C 1.936 178.003 176.117 -0.084 0.000 1.125 902 I CA 1.215 62.456 61.300 -0.098 0.000 1.392 902 I CB -0.514 37.411 38.000 -0.124 0.000 1.065 902 I HN 0.093 nan 8.210 nan 0.000 0.424 903 L N 1.490 122.645 121.223 -0.113 0.000 2.046 903 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 903 L C 2.686 179.564 176.870 0.013 0.000 1.077 903 L CA 1.853 56.670 54.840 -0.038 0.000 0.747 903 L CB -1.036 40.999 42.059 -0.039 0.000 0.896 903 L HN 0.355 nan 8.230 nan 0.000 0.432 904 E N -0.871 119.321 120.200 -0.015 0.000 2.150 904 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 904 E C 1.891 178.496 176.600 0.009 0.000 0.985 904 E CA 0.671 57.073 56.400 0.003 0.000 0.814 904 E CB -0.118 29.572 29.700 -0.016 0.000 0.752 904 E HN 0.390 nan 8.360 nan 0.000 0.466 905 K N -0.132 120.266 120.400 -0.003 0.000 2.555 905 K HA -0.007 4.313 4.320 -0.001 0.000 0.193 905 K C 0.640 177.249 176.600 0.015 0.000 1.032 905 K CA 0.490 56.779 56.287 0.003 0.000 1.004 905 K CB 0.277 32.773 32.500 -0.006 0.000 0.804 905 K HN 0.254 nan 8.250 nan 0.000 0.496 906 G N 1.659 110.474 108.800 0.025 0.000 2.207 906 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 906 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 906 G C -0.695 174.228 174.900 0.038 0.000 1.053 906 G CA -0.457 44.667 45.100 0.040 0.000 0.764 906 G HN 0.141 nan 8.290 nan 0.000 0.495 907 E N 0.357 120.572 120.200 0.025 0.000 2.174 907 E HA 0.561 4.910 4.350 -0.001 0.000 0.282 907 E C 0.541 177.162 176.600 0.034 0.000 0.992 907 E CA -0.347 56.070 56.400 0.027 0.000 0.803 907 E CB 1.170 30.875 29.700 0.009 0.000 1.090 907 E HN 0.333 nan 8.360 nan 0.000 0.396 908 R N 1.856 122.370 120.500 0.024 0.000 2.795 908 R HA 0.465 4.804 4.340 -0.001 0.000 0.275 908 R C 0.000 176.175 176.300 -0.209 0.000 0.981 908 R CA -1.110 54.931 56.100 -0.098 0.000 0.917 908 R CB 1.070 31.370 30.300 0.000 0.000 1.202 908 R HN 0.437 nan 8.270 nan 0.000 0.469 909 L N 3.993 124.800 121.223 -0.692 0.000 2.559 909 L HA 0.053 4.392 4.340 -0.001 0.000 0.282 909 L C -1.500 175.315 176.870 -0.092 0.000 1.232 909 L CA -0.912 53.440 54.840 -0.813 0.000 0.885 909 L CB -0.147 40.857 42.059 -1.757 0.000 1.131 909 L HN 0.228 nan 8.230 nan 0.000 0.498 910 P HA -0.075 nan 4.420 nan 0.000 0.270 910 P C -0.875 176.498 177.300 0.121 0.000 1.223 910 P CA -0.402 62.778 63.100 0.133 0.000 0.785 910 P CB 0.496 32.264 31.700 0.114 0.000 0.923 911 Q N 1.953 121.507 119.800 -0.410 0.000 2.244 911 Q HA 0.086 4.426 4.340 -0.001 0.000 0.278 911 Q C -1.936 173.929 176.000 -0.225 0.000 1.093 911 Q CA -1.436 53.849 55.803 -0.863 0.000 0.916 911 Q CB -0.342 27.810 28.738 -0.976 0.000 1.159 911 Q HN 0.256 nan 8.270 nan 0.000 0.384 912 P HA -0.027 nan 4.420 nan 0.000 0.262 912 P C -2.221 175.028 177.300 -0.086 0.000 1.182 912 P CA -0.845 62.195 63.100 -0.100 0.000 0.761 912 P CB 0.397 32.016 31.700 -0.135 0.000 0.795 913 P HA -0.168 nan 4.420 nan 0.000 0.218 913 P C 1.071 178.368 177.300 -0.005 0.000 1.146 913 P CA 1.317 64.403 63.100 -0.024 0.000 0.820 913 P CB -0.344 31.360 31.700 0.007 0.000 0.778 914 I N -5.528 115.040 120.570 -0.004 0.000 3.956 914 I HA 0.200 4.370 4.170 -0.001 0.000 0.333 914 I C -0.216 175.910 176.117 0.015 0.000 1.302 914 I CA -0.118 61.195 61.300 0.022 0.000 1.122 914 I CB -0.321 37.707 38.000 0.047 0.000 1.013 914 I HN -0.256 nan 8.210 nan 0.000 0.405 915 C N 2.849 122.151 119.300 0.004 0.000 2.330 915 C HA 0.501 4.961 4.460 -0.001 0.000 0.344 915 C C 1.333 176.349 174.990 0.043 0.000 1.273 915 C CA -0.283 58.761 59.018 0.043 0.000 1.879 915 C CB 0.757 28.543 27.740 0.076 0.000 2.376 915 C HN 0.600 nan 8.230 nan 0.000 0.534 916 T N 0.422 115.012 114.554 0.061 0.000 2.754 916 T HA 0.243 4.593 4.350 -0.001 0.000 0.286 916 T C 1.033 175.782 174.700 0.082 0.000 0.997 916 T CA -0.418 61.707 62.100 0.041 0.000 0.982 916 T CB 0.507 69.376 68.868 0.001 0.000 1.027 916 T HN 0.383 nan 8.240 nan 0.000 0.529 917 I N 0.540 121.148 120.570 0.063 0.000 2.761 917 I HA 0.031 4.200 4.170 -0.001 0.000 0.261 917 I C 1.567 177.729 176.117 0.075 0.000 1.198 917 I CA 0.868 62.227 61.300 0.098 0.000 1.482 917 I CB -0.733 37.307 38.000 0.067 0.000 1.100 917 I HN 0.636 nan 8.210 nan 0.000 0.445 918 D N -0.694 119.741 120.400 0.059 0.000 2.218 918 D HA -0.137 4.503 4.640 -0.001 0.000 0.204 918 D C 2.305 178.634 176.300 0.050 0.000 0.976 918 D CA 1.068 55.111 54.000 0.071 0.000 0.853 918 D CB 0.092 40.989 40.800 0.163 0.000 0.939 918 D HN 0.199 nan 8.370 nan 0.000 0.481 919 V N -0.472 119.495 119.914 0.089 0.000 2.436 919 V HA -0.140 3.980 4.120 -0.001 0.000 0.240 919 V C 1.825 177.958 176.094 0.065 0.000 1.040 919 V CA 0.693 63.030 62.300 0.063 0.000 1.052 919 V CB -0.522 31.392 31.823 0.153 0.000 0.707 919 V HN 0.144 nan 8.190 nan 0.000 0.469 920 Y N 0.657 120.959 120.300 0.003 0.000 2.333 920 Y HA -0.232 4.317 4.550 -0.001 0.000 0.290 920 Y C 2.423 178.290 175.900 -0.055 0.000 1.144 920 Y CA 1.929 60.029 58.100 0.001 0.000 1.228 920 Y CB -0.204 38.289 38.460 0.054 0.000 0.985 920 Y HN 0.247 nan 8.280 nan 0.000 0.542 921 M N -0.896 118.644 119.600 -0.100 0.000 2.213 921 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 921 M C 1.608 177.748 176.300 -0.266 0.000 1.062 921 M CA 1.903 57.092 55.300 -0.186 0.000 1.105 921 M CB -0.292 32.258 32.600 -0.083 0.000 1.385 921 M HN 0.360 nan 8.290 nan 0.000 0.417 922 I N 0.040 120.461 120.570 -0.248 0.000 2.277 922 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 922 I C 2.424 178.300 176.117 -0.401 0.000 1.094 922 I CA 1.017 62.147 61.300 -0.283 0.000 1.393 922 I CB -0.295 37.535 38.000 -0.284 0.000 1.078 922 I HN 0.343 nan 8.210 nan 0.000 0.417 923 M N -0.088 119.238 119.600 -0.456 0.000 2.106 923 M HA -0.256 4.224 4.480 -0.001 0.000 0.259 923 M C 2.420 177.836 176.300 -1.474 0.000 1.068 923 M CA 1.813 56.597 55.300 -0.860 0.000 1.100 923 M CB -0.381 31.862 32.600 -0.595 0.000 1.351 923 M HN 0.044 nan 8.290 nan 0.000 0.404 924 R N 0.568 120.473 120.500 -0.991 0.000 2.090 924 R HA -0.071 4.268 4.340 -0.001 0.000 0.228 924 R C 1.965 177.983 176.300 -0.470 0.000 1.110 924 R CA 1.397 57.104 56.100 -0.654 0.000 0.973 924 R CB -0.276 29.699 30.300 -0.541 0.000 0.869 924 R HN 0.255 nan 8.270 nan 0.000 0.440 925 K N -0.774 119.366 120.400 -0.434 0.000 2.211 925 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 925 K C 1.304 177.712 176.600 -0.320 0.000 1.050 925 K CA 1.373 57.485 56.287 -0.292 0.000 0.945 925 K CB -0.082 32.278 32.500 -0.234 0.000 0.732 925 K HN 0.244 nan 8.250 nan 0.000 0.451 926 C N 0.186 119.172 119.300 -0.522 0.000 2.456 926 C HA 0.018 4.477 4.460 -0.001 0.000 0.279 926 C C 1.163 175.834 174.990 -0.531 0.000 1.427 926 C CA -0.247 58.479 59.018 -0.486 0.000 1.778 926 C CB -0.845 26.552 27.740 -0.572 0.000 1.842 926 C HN 0.605 nan 8.230 nan 0.000 0.531 927 W N -0.122 120.814 121.300 -0.606 0.000 3.223 927 W HA 0.388 5.048 4.660 -0.000 0.000 0.389 927 W C 0.335 176.505 176.519 -0.581 0.000 1.118 927 W CA -1.004 55.633 57.345 -1.180 0.000 1.902 927 W CB -0.947 27.891 29.460 -1.037 0.000 1.094 927 W HN 0.191 nan 8.180 nan 0.000 0.666 928 M N 0.951 120.511 119.600 -0.067 0.000 2.249 928 M HA -0.034 4.446 4.480 -0.001 0.000 0.340 928 M C 1.457 177.922 176.300 0.274 0.000 1.166 928 M CA 0.297 55.644 55.300 0.077 0.000 1.115 928 M CB 0.867 33.489 32.600 0.037 0.000 1.606 928 M HN -0.139 nan 8.290 nan 0.000 0.448 929 I N 0.578 121.294 120.570 0.244 0.000 2.315 929 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 929 I C 0.870 177.104 176.117 0.195 0.000 1.117 929 I CA 1.026 62.484 61.300 0.265 0.000 1.404 929 I CB -0.872 37.226 38.000 0.163 0.000 1.071 929 I HN 0.609 nan 8.210 nan 0.000 0.419 930 D N 1.668 122.150 120.400 0.136 0.000 2.359 930 D HA 0.254 4.894 4.640 -0.001 0.000 0.250 930 D C 1.208 177.573 176.300 0.108 0.000 1.264 930 D CA 0.274 54.332 54.000 0.097 0.000 0.911 930 D CB 1.273 42.110 40.800 0.061 0.000 1.056 930 D HN 0.160 nan 8.370 nan 0.000 0.499 931 A N 4.284 127.173 122.820 0.116 0.000 1.892 931 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 931 A C 1.690 179.320 177.584 0.077 0.000 1.188 931 A CA 1.402 53.511 52.037 0.120 0.000 0.631 931 A CB -0.265 18.797 19.000 0.104 0.000 0.822 931 A HN 0.573 nan 8.150 nan 0.000 0.447 932 D N -0.855 119.578 120.400 0.056 0.000 2.392 932 D HA 0.005 4.645 4.640 -0.001 0.000 0.228 932 D C 1.703 178.014 176.300 0.020 0.000 1.003 932 D CA 1.074 55.095 54.000 0.035 0.000 0.917 932 D CB 0.121 40.938 40.800 0.029 0.000 0.890 932 D HN 0.411 nan 8.370 nan 0.000 0.532 933 S N -0.738 114.977 115.700 0.024 0.000 2.506 933 S HA 0.060 4.529 4.470 -0.001 0.000 0.219 933 S C 0.765 175.353 174.600 -0.019 0.000 1.031 933 S CA -0.405 57.798 58.200 0.004 0.000 0.911 933 S CB 0.387 63.595 63.200 0.014 0.000 0.812 933 S HN 0.164 nan 8.310 nan 0.000 0.497 934 R N 1.477 121.969 120.500 -0.013 0.000 2.707 934 R HA 0.375 4.715 4.340 -0.001 0.000 0.270 934 R C -2.779 173.463 176.300 -0.096 0.000 1.083 934 R CA -1.666 54.397 56.100 -0.060 0.000 1.182 934 R CB -1.090 29.188 30.300 -0.037 0.000 1.084 934 R HN 0.110 nan 8.270 nan 0.000 0.528 935 P HA 0.020 nan 4.420 nan 0.000 0.270 935 P C -0.785 176.382 177.300 -0.222 0.000 1.223 935 P CA -0.002 62.997 63.100 -0.168 0.000 0.785 935 P CB 0.488 32.075 31.700 -0.189 0.000 0.923 936 K N 1.071 121.360 120.400 -0.185 0.000 2.087 936 K HA 0.302 4.622 4.320 -0.001 0.000 0.255 936 K C 0.862 177.326 176.600 -0.226 0.000 0.988 936 K CA -0.441 55.726 56.287 -0.199 0.000 0.915 936 K CB 0.441 32.892 32.500 -0.082 0.000 1.043 936 K HN 0.311 nan 8.250 nan 0.000 0.457 937 F N 1.473 121.371 119.950 -0.087 0.000 2.171 937 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 937 F C 2.486 178.224 175.800 -0.102 0.000 1.090 937 F CA 1.109 59.027 58.000 -0.137 0.000 1.293 937 F CB -0.075 38.843 39.000 -0.135 0.000 1.013 937 F HN 0.561 nan 8.300 nan 0.000 0.486 938 R N 0.743 121.300 120.500 0.095 0.000 2.241 938 R HA -0.151 4.189 4.340 -0.001 0.000 0.224 938 R C 1.357 177.665 176.300 0.013 0.000 1.101 938 R CA 1.753 57.879 56.100 0.043 0.000 0.995 938 R CB -0.711 29.600 30.300 0.019 0.000 0.870 938 R HN 0.359 nan 8.270 nan 0.000 0.463 939 E N 1.029 121.220 120.200 -0.014 0.000 2.166 939 E HA 0.042 4.391 4.350 -0.001 0.000 0.192 939 E C 2.074 178.650 176.600 -0.040 0.000 0.967 939 E CA 0.485 56.860 56.400 -0.040 0.000 0.840 939 E CB 0.066 29.723 29.700 -0.071 0.000 0.795 939 E HN 0.300 nan 8.360 nan 0.000 0.470 940 L N 1.034 122.242 121.223 -0.024 0.000 2.201 940 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 940 L C 2.348 179.332 176.870 0.190 0.000 1.105 940 L CA 0.709 55.579 54.840 0.051 0.000 0.775 940 L CB -0.386 41.726 42.059 0.087 0.000 0.913 940 L HN 0.154 nan 8.230 nan 0.000 0.440 941 I N 0.060 120.701 120.570 0.118 0.000 2.142 941 I HA -0.326 3.843 4.170 -0.001 0.000 0.240 941 I C 2.474 178.634 176.117 0.073 0.000 1.078 941 I CA 1.606 62.969 61.300 0.105 0.000 1.343 941 I CB -0.259 37.770 38.000 0.049 0.000 1.046 941 I HN 0.152 nan 8.210 nan 0.000 0.405 942 I N 0.479 121.063 120.570 0.023 0.000 2.127 942 I HA -0.274 3.896 4.170 -0.001 0.000 0.241 942 I C 2.603 178.696 176.117 -0.041 0.000 1.075 942 I CA 1.386 62.680 61.300 -0.011 0.000 1.334 942 I CB -0.500 37.485 38.000 -0.025 0.000 1.040 942 I HN 0.253 nan 8.210 nan 0.000 0.405 943 E N 0.444 120.593 120.200 -0.085 0.000 2.153 943 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 943 E C 2.087 178.538 176.600 -0.249 0.000 0.988 943 E CA 1.368 57.654 56.400 -0.189 0.000 0.811 943 E CB -0.301 29.239 29.700 -0.268 0.000 0.746 943 E HN 0.420 nan 8.360 nan 0.000 0.466 944 F N 1.154 121.057 119.950 -0.078 0.000 2.234 944 F HA -0.032 4.495 4.527 -0.001 0.000 0.296 944 F C 2.555 178.276 175.800 -0.132 0.000 1.089 944 F CA 0.745 58.689 58.000 -0.094 0.000 1.343 944 F CB -0.400 38.587 39.000 -0.023 0.000 1.040 944 F HN -0.120 nan 8.300 nan 0.000 0.498 945 S N -0.117 115.631 115.700 0.079 0.000 2.400 945 S HA -0.227 4.242 4.470 -0.001 0.000 0.232 945 S C 2.117 176.676 174.600 -0.067 0.000 1.025 945 S CA 1.175 59.373 58.200 -0.003 0.000 0.993 945 S CB -0.332 62.865 63.200 -0.003 0.000 0.808 945 S HN 0.318 nan 8.310 nan 0.000 0.478 946 K N 1.047 121.383 120.400 -0.107 0.000 2.057 946 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 946 K C 1.961 178.378 176.600 -0.305 0.000 1.049 946 K CA 1.326 57.517 56.287 -0.161 0.000 0.931 946 K CB -0.194 32.211 32.500 -0.158 0.000 0.714 946 K HN 0.372 nan 8.250 nan 0.000 0.440 947 M N -0.126 119.196 119.600 -0.464 0.000 2.349 947 M HA 0.027 4.507 4.480 -0.001 0.000 0.266 947 M C 2.183 178.277 176.300 -0.343 0.000 1.076 947 M CA 1.023 55.818 55.300 -0.842 0.000 1.126 947 M CB 0.041 32.119 32.600 -0.871 0.000 1.392 947 M HN 0.154 nan 8.290 nan 0.000 0.440 948 A N 0.399 123.120 122.820 -0.166 0.000 2.168 948 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 948 A C 1.989 179.523 177.584 -0.083 0.000 1.152 948 A CA 1.026 53.004 52.037 -0.098 0.000 0.716 948 A CB -0.461 18.491 19.000 -0.081 0.000 0.794 948 A HN 0.389 nan 8.150 nan 0.000 0.465 949 R N -0.473 119.976 120.500 -0.085 0.000 2.334 949 R HA 0.091 4.431 4.340 -0.001 0.000 0.220 949 R C -0.575 175.719 176.300 -0.009 0.000 0.917 949 R CA 0.493 56.565 56.100 -0.047 0.000 1.073 949 R CB 0.309 30.584 30.300 -0.042 0.000 1.056 949 R HN 0.295 nan 8.270 nan 0.000 0.506 950 D N -1.264 119.143 120.400 0.010 0.000 3.361 950 D HA 0.087 4.726 4.640 -0.001 0.000 0.246 950 D C -2.360 174.046 176.300 0.178 0.000 1.395 950 D CA -1.349 52.715 54.000 0.108 0.000 0.839 950 D CB 0.991 41.912 40.800 0.202 0.000 1.469 950 D HN -0.181 nan 8.370 nan 0.000 0.636 951 P HA -0.112 nan 4.420 nan 0.000 0.216 951 P C 1.681 179.065 177.300 0.140 0.000 1.153 951 P CA 1.003 64.165 63.100 0.103 0.000 0.848 951 P CB 0.378 32.095 31.700 0.028 0.000 0.787 952 Q N -0.366 119.492 119.800 0.097 0.000 2.133 952 Q HA -0.248 4.091 4.340 -0.001 0.000 0.208 952 Q C 2.290 178.329 176.000 0.064 0.000 0.991 952 Q CA 1.598 57.443 55.803 0.070 0.000 0.867 952 Q CB -0.740 28.025 28.738 0.044 0.000 0.911 952 Q HN 0.360 nan 8.270 nan 0.000 0.417 953 R N -0.169 120.376 120.500 0.075 0.000 2.066 953 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 953 R C 1.715 177.921 176.300 -0.156 0.000 1.131 953 R CA 1.343 57.390 56.100 -0.090 0.000 0.955 953 R CB -0.048 30.109 30.300 -0.238 0.000 0.851 953 R HN 0.234 nan 8.270 nan 0.000 0.432 954 Y N -0.275 120.032 120.300 0.012 0.000 2.503 954 Y HA 0.268 4.818 4.550 -0.001 0.000 0.278 954 Y C 0.406 176.322 175.900 0.027 0.000 1.111 954 Y CA 0.152 58.262 58.100 0.017 0.000 1.270 954 Y CB 0.514 38.986 38.460 0.019 0.000 1.063 954 Y HN -0.060 nan 8.280 nan 0.000 0.548 955 L N 0.824 122.152 121.223 0.176 0.000 2.372 955 L HA 0.452 4.791 4.340 -0.001 0.000 0.274 955 L C -1.184 175.731 176.870 0.075 0.000 0.988 955 L CA -0.783 54.120 54.840 0.106 0.000 0.833 955 L CB 2.146 44.258 42.059 0.089 0.000 1.236 955 L HN -0.309 nan 8.230 nan 0.000 0.410 956 V N 5.642 125.590 119.914 0.058 0.000 2.333 956 V HA 0.451 4.571 4.120 -0.001 0.000 0.274 956 V C 0.044 176.181 176.094 0.071 0.000 1.028 956 V CA -0.091 62.239 62.300 0.051 0.000 0.851 956 V CB 1.421 33.262 31.823 0.030 0.000 1.000 956 V HN 0.487 nan 8.190 nan 0.000 0.456 957 I N 4.381 125.000 120.570 0.081 0.000 2.533 957 I HA 0.383 4.553 4.170 -0.001 0.000 0.290 957 I C -0.272 175.888 176.117 0.071 0.000 1.056 957 I CA -0.845 60.521 61.300 0.109 0.000 1.057 957 I CB 2.144 40.241 38.000 0.162 0.000 1.240 957 I HN 0.380 nan 8.210 nan 0.000 0.423 958 Q N 3.671 123.502 119.800 0.053 0.000 2.311 958 Q HA 0.209 4.549 4.340 -0.001 0.000 0.272 958 Q C 1.039 177.051 176.000 0.021 0.000 1.012 958 Q CA 0.746 56.564 55.803 0.025 0.000 0.891 958 Q CB 0.933 29.676 28.738 0.008 0.000 1.201 958 Q HN 1.035 nan 8.270 nan 0.000 0.391 959 G N 3.415 112.227 108.800 0.020 0.000 2.147 959 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 959 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 959 G C 0.578 175.501 174.900 0.038 0.000 1.005 959 G CA 0.311 45.423 45.100 0.021 0.000 0.713 959 G HN 0.633 nan 8.290 nan 0.000 0.515 960 D N 0.151 120.578 120.400 0.046 0.000 2.224 960 D HA 0.014 4.654 4.640 -0.001 0.000 0.205 960 D C 2.262 178.591 176.300 0.049 0.000 0.965 960 D CA 1.303 55.338 54.000 0.058 0.000 0.852 960 D CB 0.033 40.868 40.800 0.059 0.000 0.947 960 D HN 0.733 nan 8.370 nan 0.000 0.494 961 E N -0.208 120.014 120.200 0.037 0.000 2.106 961 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 961 E C 2.039 178.658 176.600 0.032 0.000 0.984 961 E CA 0.841 57.258 56.400 0.029 0.000 0.806 961 E CB -0.021 29.692 29.700 0.022 0.000 0.750 961 E HN 0.334 nan 8.360 nan 0.000 0.458 962 R N 0.035 120.556 120.500 0.036 0.000 2.246 962 R HA 0.137 4.476 4.340 -0.001 0.000 0.199 962 R C 0.898 177.236 176.300 0.063 0.000 0.984 962 R CA -0.083 56.042 56.100 0.041 0.000 1.015 962 R CB -0.206 30.115 30.300 0.036 0.000 0.930 962 R HN -0.037 nan 8.270 nan 0.000 0.475 963 M N 1.991 121.635 119.600 0.074 0.000 2.247 963 M HA -0.033 4.447 4.480 -0.001 0.000 0.318 963 M C -0.098 176.295 176.300 0.155 0.000 1.054 963 M CA 0.177 55.545 55.300 0.114 0.000 1.117 963 M CB 0.331 33.001 32.600 0.116 0.000 1.515 963 M HN 0.255 nan 8.290 nan 0.000 0.442 964 H N 3.368 122.503 119.070 0.107 0.000 3.070 964 H HA 0.308 4.863 4.556 -0.001 0.000 0.313 964 H C -0.990 174.465 175.328 0.211 0.000 0.997 964 H CA 0.527 56.666 56.048 0.152 0.000 1.438 964 H CB 0.079 29.930 29.762 0.150 0.000 1.455 964 H HN 0.555 nan 8.280 nan 0.000 0.575 965 L N 4.521 125.580 121.223 -0.272 0.000 2.296 965 L HA 0.574 4.914 4.340 -0.001 0.000 0.286 965 L C -2.525 174.134 176.870 -0.352 0.000 1.023 965 L CA -2.379 52.337 54.840 -0.208 0.000 0.812 965 L CB 1.786 43.768 42.059 -0.127 0.000 1.223 965 L HN 0.439 nan 8.230 nan 0.000 0.421 966 P HA 0.091 nan 4.420 nan 0.000 0.264 966 P C -0.007 177.277 177.300 -0.028 0.000 1.537 966 P CA -0.024 63.058 63.100 -0.031 0.000 1.189 966 P CB 0.227 31.886 31.700 -0.069 0.000 1.687 967 S N 3.863 119.551 115.700 -0.020 0.000 2.568 967 S HA 0.114 4.583 4.470 -0.001 0.000 0.282 967 S C -1.352 173.278 174.600 0.049 0.000 1.338 967 S CA -0.720 57.483 58.200 0.004 0.000 1.045 967 S CB 0.159 63.364 63.200 0.009 0.000 0.873 967 S HN 0.139 nan 8.310 nan 0.000 0.516 968 P HA -0.156 nan 4.420 nan 0.000 0.215 968 P C 1.998 179.347 177.300 0.082 0.000 1.157 968 P CA 2.148 65.277 63.100 0.049 0.000 0.874 968 P CB -0.408 31.311 31.700 0.031 0.000 0.790 969 T N -2.729 111.873 114.554 0.079 0.000 2.701 969 T HA -0.191 4.159 4.350 -0.001 0.000 0.263 969 T C 1.832 176.626 174.700 0.157 0.000 1.040 969 T CA 1.648 63.810 62.100 0.103 0.000 1.147 969 T CB -1.331 67.577 68.868 0.067 0.000 0.865 969 T HN -0.053 nan 8.240 nan 0.000 0.426 970 D N 0.500 120.984 120.400 0.140 0.000 2.221 970 D HA -0.069 4.571 4.640 -0.001 0.000 0.204 970 D C 2.269 178.788 176.300 0.366 0.000 0.982 970 D CA 1.114 55.236 54.000 0.202 0.000 0.857 970 D CB -0.504 40.428 40.800 0.221 0.000 0.934 970 D HN 0.487 nan 8.370 nan 0.000 0.475 971 S N -0.511 115.359 115.700 0.283 0.000 2.336 971 S HA -0.070 4.399 4.470 -0.001 0.000 0.216 971 S C 1.719 176.472 174.600 0.255 0.000 1.032 971 S CA 0.657 59.023 58.200 0.278 0.000 0.973 971 S CB -0.198 63.091 63.200 0.148 0.000 0.888 971 S HN 0.255 nan 8.310 nan 0.000 0.455 972 N N 0.623 119.435 118.700 0.186 0.000 2.258 972 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 972 N C 1.370 176.976 175.510 0.159 0.000 1.012 972 N CA 1.078 54.212 53.050 0.140 0.000 0.870 972 N CB -0.541 38.013 38.487 0.111 0.000 0.977 972 N HN 0.455 nan 8.380 nan 0.000 0.434 973 F N 0.457 120.451 119.950 0.073 0.000 2.128 973 F HA -0.104 4.423 4.527 -0.001 0.000 0.295 973 F C 2.088 177.897 175.800 0.015 0.000 1.100 973 F CA 1.049 59.060 58.000 0.018 0.000 1.260 973 F CB -0.343 38.640 39.000 -0.027 0.000 1.009 973 F HN -0.052 nan 8.300 nan 0.000 0.476 974 Y N 0.393 120.849 120.300 0.261 0.000 2.145 974 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 974 Y C 2.600 178.532 175.900 0.053 0.000 1.145 974 Y CA 1.812 60.013 58.100 0.168 0.000 1.148 974 Y CB -0.327 38.231 38.460 0.164 0.000 0.981 974 Y HN -0.105 nan 8.280 nan 0.000 0.507 975 R N -0.277 120.340 120.500 0.196 0.000 2.070 975 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 975 R C 2.524 178.827 176.300 0.005 0.000 1.137 975 R CA 1.225 57.363 56.100 0.063 0.000 0.945 975 R CB -0.920 29.399 30.300 0.032 0.000 0.845 975 R HN 0.304 nan 8.270 nan 0.000 0.430 976 A N 1.276 124.081 122.820 -0.026 0.000 1.940 976 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 976 A C 2.077 179.596 177.584 -0.107 0.000 1.176 976 A CA 1.167 53.156 52.037 -0.080 0.000 0.631 976 A CB -0.298 18.629 19.000 -0.121 0.000 0.814 976 A HN 0.163 nan 8.150 nan 0.000 0.446 977 L N -1.630 119.513 121.223 -0.134 0.000 2.168 977 L HA 0.148 4.488 4.340 -0.001 0.000 0.203 977 L C 2.307 179.165 176.870 -0.020 0.000 1.078 977 L CA 1.653 56.413 54.840 -0.132 0.000 0.780 977 L CB -0.401 41.523 42.059 -0.224 0.000 0.939 977 L HN 0.410 nan 8.230 nan 0.000 0.451 978 M N -1.744 117.884 119.600 0.048 0.000 2.886 978 M HA 0.129 4.608 4.480 -0.001 0.000 0.199 978 M C -0.127 176.197 176.300 0.040 0.000 1.435 978 M CA 0.084 55.438 55.300 0.091 0.000 1.387 978 M CB -0.226 32.502 32.600 0.214 0.000 0.981 978 M HN -0.118 nan 8.290 nan 0.000 0.533 979 D N 1.970 122.383 120.400 0.022 0.000 2.453 979 D HA 0.080 4.720 4.640 -0.001 0.000 0.223 979 D C -0.000 176.242 176.300 -0.096 0.000 1.183 979 D CA 0.296 54.246 54.000 -0.083 0.000 0.933 979 D CB 0.493 41.159 40.800 -0.223 0.000 1.038 979 D HN 0.234 nan 8.370 nan 0.000 0.513 980 E N 1.926 122.081 120.200 -0.074 0.000 2.494 980 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 980 E C 0.268 176.815 176.600 -0.088 0.000 1.074 980 E CA 0.257 56.617 56.400 -0.066 0.000 0.867 980 E CB 0.277 29.950 29.700 -0.045 0.000 0.924 980 E HN 0.589 nan 8.360 nan 0.000 0.502 981 E N 2.063 122.180 120.200 -0.138 0.000 2.330 981 E HA -0.057 4.293 4.350 -0.001 0.000 0.210 981 E C -0.461 176.042 176.600 -0.162 0.000 1.256 981 E CA -0.100 56.208 56.400 -0.153 0.000 1.346 981 E CB -0.340 29.247 29.700 -0.189 0.000 1.308 981 E HN 0.300 nan 8.360 nan 0.000 0.441 982 D N -0.046 120.284 120.400 -0.117 0.000 2.739 982 D HA -0.311 4.328 4.640 -0.001 0.000 0.230 982 D C 0.274 176.518 176.300 -0.093 0.000 1.167 982 D CA 0.566 54.516 54.000 -0.082 0.000 0.640 982 D CB -1.712 39.057 40.800 -0.052 0.000 1.045 982 D HN 0.371 nan 8.370 nan 0.000 0.421 983 M N 0.000 119.480 119.600 -0.200 0.000 2.572 983 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 983 M CA 0.000 55.184 55.300 -0.194 0.000 0.988 983 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 983 M HN 0.000 nan 8.290 nan 0.000 0.411