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 3bce_1_A DATA FIRST_RESID 678 DATA SEQUENCE TAPNQAQLRI LKETELKRVK VLGSGAFGTV YKGIWVPEGE TVKIPVAIKI DATA SEQUENCE LNETXXPKAN VEFMDEALIM ASMDHPHLVR LLGVCLSPTI QLVTQLMPHG DATA SEQUENCE CLLEYVHEHK DNIGSQLLLN WCVQIAKGMM YLEERRLVHR DLAARNVLVK DATA SEQUENCE SPNHVKITDF GLARLLEGDE KEYNAXXGKM PIKWMALECI HYRKFTHQSD DATA SEQUENCE VWSYGVTIWE LMTFGGKPYD GIPTREIPDL LEKGERLPQP PICTIDVYMV DATA SEQUENCE MVKCWMIDAD SRPKFKELAA EFSRMARDPQ RYLVIQGDD 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 678 T HA 0.000 nan 4.350 nan 0.000 0.228 678 T C 0.000 174.700 174.700 -0.000 0.000 1.109 678 T CA 0.000 62.100 62.100 0.001 0.000 1.349 678 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 679 A N 3.928 126.747 122.820 -0.002 0.000 2.445 679 A HA 0.639 4.882 4.320 -0.129 0.000 0.242 679 A C -1.710 175.874 177.584 -0.001 0.000 1.075 679 A CA -0.746 51.291 52.037 0.000 0.000 0.777 679 A CB -0.478 18.523 19.000 0.002 0.000 1.013 679 A HN 0.594 nan 8.150 nan 0.000 0.493 680 P HA 0.120 nan 4.420 nan 0.000 0.275 680 P C -0.838 176.461 177.300 -0.002 0.000 1.228 680 P CA -0.404 62.696 63.100 -0.001 0.000 0.786 680 P CB 0.481 32.181 31.700 0.001 0.000 0.927 681 N N 1.904 120.601 118.700 -0.005 0.000 2.602 681 N HA 0.055 4.717 4.740 -0.129 0.000 0.238 681 N C 0.184 175.691 175.510 -0.005 0.000 1.084 681 N CA -0.332 52.714 53.050 -0.007 0.000 0.952 681 N CB 0.180 38.659 38.487 -0.014 0.000 1.244 681 N HN 0.304 nan 8.380 nan 0.000 0.512 682 Q N 1.991 121.791 119.800 -0.001 0.000 2.286 682 Q HA 0.266 4.528 4.340 -0.129 0.000 0.281 682 Q C 0.102 176.102 176.000 0.001 0.000 0.897 682 Q CA -0.603 55.200 55.803 -0.000 0.000 1.023 682 Q CB 0.731 29.471 28.738 0.002 0.000 1.151 682 Q HN 0.445 nan 8.270 nan 0.000 0.445 683 A N 1.608 124.426 122.820 -0.002 0.000 2.555 683 A HA 0.015 4.258 4.320 -0.129 0.000 0.233 683 A C 0.164 177.744 177.584 -0.006 0.000 1.060 683 A CA 0.166 52.200 52.037 -0.004 0.000 0.759 683 A CB 0.316 19.310 19.000 -0.010 0.000 0.995 683 A HN 0.277 nan 8.150 nan 0.000 0.506 684 Q N 1.368 121.166 119.800 -0.003 0.000 2.314 684 Q HA 0.271 4.533 4.340 -0.129 0.000 0.259 684 Q C -0.763 175.232 176.000 -0.008 0.000 0.951 684 Q CA -0.371 55.431 55.803 -0.002 0.000 0.909 684 Q CB 1.762 30.503 28.738 0.006 0.000 1.236 684 Q HN 0.697 nan 8.270 nan 0.000 0.444 685 L N 3.796 125.011 121.223 -0.014 0.000 2.283 685 L HA 0.278 4.541 4.340 -0.129 0.000 0.287 685 L C -0.058 176.802 176.870 -0.017 0.000 1.073 685 L CA -0.300 54.526 54.840 -0.024 0.000 0.822 685 L CB 0.483 42.525 42.059 -0.029 0.000 1.186 685 L HN 0.496 nan 8.230 nan 0.000 0.436 686 R N 5.821 126.308 120.500 -0.021 0.000 2.216 686 R HA 0.339 4.602 4.340 -0.129 0.000 0.332 686 R C -0.588 175.696 176.300 -0.026 0.000 1.056 686 R CA -0.337 55.759 56.100 -0.006 0.000 0.901 686 R CB 0.358 30.668 30.300 0.015 0.000 1.039 686 R HN 0.509 nan 8.270 nan 0.000 0.456 687 I N 6.686 127.253 120.570 -0.005 0.000 2.301 687 I HA 0.162 4.255 4.170 -0.129 0.000 0.292 687 I C -0.522 175.603 176.117 0.014 0.000 1.046 687 I CA -0.838 60.457 61.300 -0.009 0.000 1.282 687 I CB 0.706 38.705 38.000 -0.001 0.000 1.409 687 I HN 0.453 nan 8.210 nan 0.000 0.484 688 L N 7.254 128.472 121.223 -0.008 0.000 2.292 688 L HA 0.313 4.576 4.340 -0.129 0.000 0.284 688 L C 0.558 177.450 176.870 0.036 0.000 1.065 688 L CA -0.344 54.514 54.840 0.029 0.000 0.806 688 L CB 0.632 42.652 42.059 -0.065 0.000 1.175 688 L HN 0.423 nan 8.230 nan 0.000 0.431 689 K N 1.704 122.146 120.400 0.071 0.000 2.295 689 K HA 0.057 4.300 4.320 -0.129 0.000 0.270 689 K C 0.933 177.565 176.600 0.054 0.000 1.011 689 K CA -0.112 56.206 56.287 0.052 0.000 0.953 689 K CB 0.882 33.414 32.500 0.054 0.000 0.956 689 K HN 0.600 nan 8.250 nan 0.000 0.477 690 E N 1.310 121.527 120.200 0.030 0.000 2.110 690 E HA -0.219 4.054 4.350 -0.129 0.000 0.193 690 E C 1.254 177.875 176.600 0.035 0.000 0.988 690 E CA 2.233 58.645 56.400 0.020 0.000 0.804 690 E CB -0.485 29.216 29.700 0.002 0.000 0.745 690 E HN 0.698 nan 8.360 nan 0.000 0.458 691 T N -1.665 112.911 114.554 0.036 0.000 2.946 691 T HA -0.141 4.131 4.350 -0.129 0.000 0.271 691 T C 1.452 176.189 174.700 0.061 0.000 1.104 691 T CA 1.352 63.473 62.100 0.036 0.000 1.114 691 T CB -0.359 68.524 68.868 0.026 0.000 0.867 691 T HN 0.354 nan 8.240 nan 0.000 0.513 692 E N 0.311 120.575 120.200 0.107 0.000 2.427 692 E HA 0.219 4.491 4.350 -0.129 0.000 0.196 692 E C 0.061 176.819 176.600 0.263 0.000 1.028 692 E CA 0.204 56.716 56.400 0.187 0.000 0.864 692 E CB 0.033 29.933 29.700 0.333 0.000 0.813 692 E HN 0.559 nan 8.360 nan 0.000 0.514 693 L N 0.876 122.198 121.223 0.164 0.000 2.365 693 L HA 0.438 4.701 4.340 -0.129 0.000 0.273 693 L C -0.421 176.484 176.870 0.058 0.000 1.000 693 L CA -0.781 54.140 54.840 0.135 0.000 0.819 693 L CB 1.849 43.942 42.059 0.056 0.000 1.284 693 L HN -0.234 nan 8.230 nan 0.000 0.418 694 K N 2.928 123.362 120.400 0.056 0.000 2.413 694 K HA 0.490 4.733 4.320 -0.129 0.000 0.257 694 K C -0.865 175.735 176.600 -0.001 0.000 0.946 694 K CA -0.647 55.650 56.287 0.016 0.000 0.823 694 K CB 1.360 33.876 32.500 0.027 0.000 1.109 694 K HN 0.498 nan 8.250 nan 0.000 0.427 695 R N 3.056 123.520 120.500 -0.060 0.000 2.265 695 R HA 0.200 4.462 4.340 -0.129 0.000 0.314 695 R C 0.396 176.695 176.300 -0.001 0.000 1.053 695 R CA -0.420 55.626 56.100 -0.090 0.000 0.931 695 R CB 1.255 31.339 30.300 -0.359 0.000 1.024 695 R HN 0.434 nan 8.270 nan 0.000 0.457 696 V N 2.215 122.175 119.914 0.075 0.000 2.743 696 V HA 0.138 4.181 4.120 -0.129 0.000 0.237 696 V C 0.412 176.579 176.094 0.121 0.000 1.113 696 V CA 0.767 63.116 62.300 0.081 0.000 1.141 696 V CB 0.101 31.965 31.823 0.067 0.000 0.873 696 V HN 0.588 nan 8.190 nan 0.000 0.486 697 K N 0.322 120.826 120.400 0.174 0.000 2.523 697 K HA 0.486 4.728 4.320 -0.129 0.000 0.257 697 K C -1.409 175.279 176.600 0.147 0.000 0.932 697 K CA -0.487 55.886 56.287 0.144 0.000 0.812 697 K CB 2.826 35.373 32.500 0.078 0.000 1.326 697 K HN 0.023 nan 8.250 nan 0.000 0.433 698 V N 5.309 125.240 119.914 0.028 0.000 2.508 698 V HA 0.134 4.177 4.120 -0.129 0.000 0.281 698 V C 0.203 176.235 176.094 -0.103 0.000 1.041 698 V CA -0.134 62.038 62.300 -0.213 0.000 1.016 698 V CB 0.902 32.505 31.823 -0.368 0.000 0.984 698 V HN 0.817 nan 8.190 nan 0.000 0.478 699 L N 5.919 127.083 121.223 -0.099 0.000 2.354 699 L HA 0.616 4.878 4.340 -0.129 0.000 0.212 699 L C 1.104 177.969 176.870 -0.008 0.000 1.091 699 L CA 1.183 56.009 54.840 -0.024 0.000 0.828 699 L CB -0.532 41.532 42.059 0.009 0.000 0.973 699 L HN 1.035 nan 8.230 nan 0.000 0.461 700 G N -2.421 106.366 108.800 -0.022 0.000 2.579 700 G HA2 0.499 4.382 3.960 -0.129 0.000 0.292 700 G HA3 0.499 4.382 3.960 -0.129 0.000 0.292 700 G C -1.581 173.333 174.900 0.023 0.000 1.484 700 G CA -0.110 45.030 45.100 0.066 0.000 0.813 700 G HN -0.104 nan 8.290 nan 0.000 0.515 701 S N -1.487 114.229 115.700 0.026 0.000 2.615 701 S HA 0.975 5.367 4.470 -0.129 0.000 0.269 701 S C 0.165 174.690 174.600 -0.125 0.000 1.161 701 S CA 0.859 58.934 58.200 -0.207 0.000 0.817 701 S CB 1.471 64.556 63.200 -0.192 0.000 1.131 701 S HN 2.622 nan 8.310 nan 0.000 0.467 702 G N 0.917 109.542 108.800 -0.292 0.000 2.347 702 G HA2 0.453 4.336 3.960 -0.129 0.000 0.224 702 G HA3 0.453 4.336 3.960 -0.129 0.000 0.224 702 G C 0.689 175.472 174.900 -0.194 0.000 1.318 702 G CA 0.231 45.257 45.100 -0.123 0.000 1.016 702 G HN 1.399 nan 8.290 nan 0.000 0.469 703 A N -0.465 122.338 122.820 -0.029 0.000 1.972 703 A HA 0.263 4.506 4.320 -0.129 0.000 0.219 703 A C 2.192 179.750 177.584 -0.043 0.000 1.169 703 A CA 2.675 54.697 52.037 -0.026 0.000 0.635 703 A CB -0.826 18.195 19.000 0.036 0.000 0.810 703 A HN 1.558 nan 8.150 nan 0.000 0.446 704 F N -1.438 118.474 119.950 -0.064 0.000 2.502 704 F HA 0.420 4.870 4.527 -0.127 0.000 0.298 704 F C 0.965 176.704 175.800 -0.101 0.000 1.111 704 F CA 0.184 58.140 58.000 -0.074 0.000 1.445 704 F CB -0.667 38.300 39.000 -0.056 0.000 1.081 704 F HN 0.545 nan 8.300 nan 0.000 0.558 705 G N -0.125 108.157 108.800 -0.864 0.000 2.352 705 G HA2 0.241 4.124 3.960 -0.129 0.000 0.324 705 G HA3 0.241 4.124 3.960 -0.129 0.000 0.324 705 G C -0.920 173.345 174.900 -1.057 0.000 1.249 705 G CA -0.456 44.206 45.100 -0.730 0.000 1.053 705 G HN 0.674 nan 8.290 nan 0.000 0.492 706 T N -1.687 112.556 114.554 -0.519 0.000 2.886 706 T HA 0.663 4.935 4.350 -0.129 0.000 0.292 706 T C -0.802 173.813 174.700 -0.141 0.000 1.012 706 T CA 0.023 61.890 62.100 -0.389 0.000 0.982 706 T CB 1.716 70.365 68.868 -0.366 0.000 1.018 706 T HN 1.469 nan 8.240 nan 0.000 0.451 707 V N 5.369 125.224 119.914 -0.097 0.000 2.417 707 V HA 0.517 4.559 4.120 -0.129 0.000 0.291 707 V C -1.020 174.989 176.094 -0.142 0.000 1.024 707 V CA -0.798 61.514 62.300 0.020 0.000 0.861 707 V CB 0.848 32.754 31.823 0.138 0.000 0.985 707 V HN 0.902 nan 8.190 nan 0.000 0.436 708 Y N 2.644 122.976 120.300 0.054 0.000 2.457 708 Y HA 0.503 4.976 4.550 -0.129 0.000 0.333 708 Y C 0.410 176.331 175.900 0.035 0.000 1.119 708 Y CA -0.659 57.463 58.100 0.037 0.000 1.143 708 Y CB 1.471 39.947 38.460 0.027 0.000 1.230 708 Y HN 0.492 nan 8.280 nan 0.000 0.469 709 K N 1.248 121.768 120.400 0.199 0.000 2.130 709 K HA 0.746 4.988 4.320 -0.129 0.000 0.268 709 K C -0.578 176.100 176.600 0.130 0.000 0.983 709 K CA -0.395 55.971 56.287 0.130 0.000 0.893 709 K CB 0.966 33.516 32.500 0.084 0.000 1.066 709 K HN 0.914 nan 8.250 nan 0.000 0.450 710 G N 3.034 111.894 108.800 0.099 0.000 2.692 710 G HA2 0.435 4.318 3.960 -0.129 0.000 0.291 710 G HA3 0.435 4.318 3.960 -0.129 0.000 0.291 710 G C -1.300 173.657 174.900 0.094 0.000 1.423 710 G CA -0.783 44.370 45.100 0.088 0.000 0.843 710 G HN 0.450 nan 8.290 nan 0.000 0.486 711 I N 0.065 120.692 120.570 0.095 0.000 2.428 711 I HA 0.456 4.548 4.170 -0.129 0.000 0.296 711 I C -0.939 175.304 176.117 0.211 0.000 0.985 711 I CA -0.989 60.383 61.300 0.121 0.000 1.260 711 I CB 1.564 39.608 38.000 0.073 0.000 1.389 711 I HN 0.594 nan 8.210 nan 0.000 0.484 712 W N 6.867 128.166 121.300 -0.002 0.000 2.600 712 W HA 0.602 5.185 4.660 -0.129 0.000 0.325 712 W C -1.542 174.973 176.519 -0.006 0.000 1.034 712 W CA -1.093 56.250 57.345 -0.005 0.000 1.226 712 W CB 1.335 30.793 29.460 -0.003 0.000 1.379 712 W HN 0.129 nan 8.180 nan 0.000 0.466 713 V N 8.850 128.620 119.914 -0.241 0.000 2.328 713 V HA 0.345 4.387 4.120 -0.129 0.000 0.278 713 V C -1.950 173.696 176.094 -0.746 0.000 1.021 713 V CA -2.113 59.895 62.300 -0.485 0.000 0.838 713 V CB 1.118 32.820 31.823 -0.201 0.000 0.999 713 V HN 0.395 nan 8.190 nan 0.000 0.447 714 P HA 0.135 nan 4.420 nan 0.000 0.268 714 P C -0.166 176.965 177.300 -0.283 0.000 1.204 714 P CA -0.138 62.495 63.100 -0.779 0.000 0.768 714 P CB 0.619 31.814 31.700 -0.841 0.000 0.842 715 E N 1.835 121.983 120.200 -0.085 0.000 2.376 715 E HA 0.300 4.572 4.350 -0.129 0.000 0.266 715 E C 0.376 176.946 176.600 -0.049 0.000 1.009 715 E CA -0.001 56.376 56.400 -0.037 0.000 0.902 715 E CB 0.016 29.731 29.700 0.025 0.000 0.972 715 E HN 0.542 nan 8.360 nan 0.000 0.439 716 G N 4.412 113.182 108.800 -0.050 0.000 3.818 716 G HA2 0.185 4.067 3.960 -0.129 0.000 0.338 716 G HA3 0.185 4.067 3.960 -0.129 0.000 0.338 716 G C -0.534 174.321 174.900 -0.074 0.000 1.318 716 G CA -0.422 44.644 45.100 -0.057 0.000 1.242 716 G HN 0.532 nan 8.290 nan 0.000 0.493 717 E N 0.192 120.323 120.200 -0.115 0.000 2.601 717 E HA 0.473 4.746 4.350 -0.129 0.000 0.250 717 E C 1.132 177.662 176.600 -0.117 0.000 1.099 717 E CA -0.439 55.890 56.400 -0.119 0.000 0.968 717 E CB 1.145 30.749 29.700 -0.160 0.000 1.290 717 E HN 0.279 nan 8.360 nan 0.000 0.505 718 T N -3.095 111.396 114.554 -0.106 0.000 2.969 718 T HA 0.117 4.389 4.350 -0.129 0.000 0.250 718 T C 0.764 175.403 174.700 -0.102 0.000 1.021 718 T CA -0.322 61.724 62.100 -0.090 0.000 1.003 718 T CB 0.204 69.035 68.868 -0.062 0.000 1.040 718 T HN 0.164 nan 8.240 nan 0.000 0.492 719 V N 2.576 122.416 119.914 -0.123 0.000 2.673 719 V HA 0.264 4.307 4.120 -0.129 0.000 0.303 719 V C -0.308 175.702 176.094 -0.140 0.000 1.046 719 V CA -0.163 62.067 62.300 -0.117 0.000 1.126 719 V CB 0.368 32.121 31.823 -0.116 0.000 0.934 719 V HN 0.390 nan 8.190 nan 0.000 0.487 720 K N 7.492 127.840 120.400 -0.086 0.000 2.281 720 K HA 0.484 4.726 4.320 -0.129 0.000 0.272 720 K C -0.787 175.800 176.600 -0.022 0.000 1.048 720 K CA -0.198 56.054 56.287 -0.060 0.000 0.898 720 K CB 1.246 33.731 32.500 -0.026 0.000 1.128 720 K HN 0.589 nan 8.250 nan 0.000 0.460 721 I N 5.570 126.143 120.570 0.005 0.000 2.304 721 I HA 0.191 4.284 4.170 -0.129 0.000 0.291 721 I C -2.197 174.007 176.117 0.145 0.000 1.018 721 I CA -2.579 58.778 61.300 0.094 0.000 1.260 721 I CB 1.245 39.352 38.000 0.178 0.000 1.390 721 I HN 0.232 nan 8.210 nan 0.000 0.475 722 P HA 0.135 nan 4.420 nan 0.000 0.267 722 P C -0.729 176.628 177.300 0.094 0.000 1.205 722 P CA 0.069 63.218 63.100 0.082 0.000 0.765 722 P CB 0.915 32.644 31.700 0.048 0.000 0.828 723 V N 2.685 122.654 119.914 0.092 0.000 2.971 723 V HA 0.709 4.752 4.120 -0.129 0.000 0.309 723 V C -0.640 175.490 176.094 0.059 0.000 1.130 723 V CA -0.871 61.475 62.300 0.077 0.000 0.964 723 V CB 2.420 34.306 31.823 0.104 0.000 1.029 723 V HN 0.580 nan 8.190 nan 0.000 0.427 724 A N 5.218 128.062 122.820 0.039 0.000 2.317 724 A HA 0.908 5.150 4.320 -0.129 0.000 0.327 724 A C -0.903 176.712 177.584 0.052 0.000 1.178 724 A CA -0.427 51.645 52.037 0.057 0.000 0.817 724 A CB 0.651 19.679 19.000 0.046 0.000 1.189 724 A HN 0.704 nan 8.150 nan 0.000 0.489 725 I N 2.093 122.731 120.570 0.113 0.000 2.439 725 I HA 0.315 4.408 4.170 -0.129 0.000 0.283 725 I C -0.125 176.121 176.117 0.216 0.000 1.023 725 I CA -0.292 61.080 61.300 0.120 0.000 1.100 725 I CB 1.785 39.847 38.000 0.103 0.000 1.238 725 I HN 0.671 nan 8.210 nan 0.000 0.445 726 K N 8.052 128.563 120.400 0.186 0.000 2.235 726 K HA 0.710 4.952 4.320 -0.129 0.000 0.266 726 K C -0.875 175.952 176.600 0.378 0.000 0.980 726 K CA -0.526 55.929 56.287 0.280 0.000 0.849 726 K CB 1.348 34.028 32.500 0.300 0.000 1.098 726 K HN 0.682 nan 8.250 nan 0.000 0.445 727 I N 1.475 122.227 120.570 0.304 0.000 2.846 727 I HA 0.432 4.525 4.170 -0.129 0.000 0.307 727 I C -0.830 175.257 176.117 -0.050 0.000 1.053 727 I CA -1.298 60.131 61.300 0.216 0.000 1.050 727 I CB 1.477 39.575 38.000 0.164 0.000 1.239 727 I HN 0.400 nan 8.210 nan 0.000 0.439 728 L N 3.968 125.022 121.223 -0.281 0.000 2.417 728 L HA 0.266 4.528 4.340 -0.129 0.000 0.268 728 L C 0.480 177.224 176.870 -0.211 0.000 1.158 728 L CA -0.568 54.046 54.840 -0.376 0.000 0.819 728 L CB 0.276 42.041 42.059 -0.490 0.000 1.112 728 L HN 0.778 nan 8.230 nan 0.000 0.458 729 N N 1.835 120.401 118.700 -0.223 0.000 2.482 729 N HA -0.040 4.622 4.740 -0.129 0.000 0.260 729 N C -0.354 175.081 175.510 -0.124 0.000 1.236 729 N CA -0.324 52.630 53.050 -0.160 0.000 0.938 729 N CB 0.659 39.038 38.487 -0.181 0.000 1.128 729 N HN 0.549 nan 8.380 nan 0.000 0.448 730 E N 0.217 120.365 120.200 -0.086 0.000 2.053 730 E HA 0.079 4.351 4.350 -0.129 0.000 0.297 730 E C -0.567 175.995 176.600 -0.062 0.000 1.173 730 E CA 0.153 56.514 56.400 -0.065 0.000 1.219 730 E CB -0.049 29.625 29.700 -0.044 0.000 1.103 730 E HN 0.555 nan 8.360 nan 0.000 0.476 735 K N 0.528 120.928 120.400 -0.001 0.000 2.387 735 K HA 0.517 4.759 4.320 -0.129 0.000 0.198 735 K C 1.537 178.144 176.600 0.011 0.000 1.022 735 K CA 0.605 56.898 56.287 0.009 0.000 1.128 735 K CB 0.351 32.859 32.500 0.014 0.000 0.853 735 K HN 0.222 nan 8.250 nan 0.000 0.523 736 A N 1.829 124.644 122.820 -0.009 0.000 1.933 736 A HA -0.217 4.026 4.320 -0.129 0.000 0.218 736 A C 1.722 179.300 177.584 -0.010 0.000 1.175 736 A CA 1.656 53.674 52.037 -0.032 0.000 0.628 736 A CB -0.478 18.472 19.000 -0.083 0.000 0.814 736 A HN 0.363 nan 8.150 nan 0.000 0.444 737 N N -0.425 118.280 118.700 0.009 0.000 2.171 737 N HA -0.077 4.585 4.740 -0.129 0.000 0.184 737 N C 1.571 177.151 175.510 0.117 0.000 1.021 737 N CA 1.240 54.331 53.050 0.068 0.000 0.854 737 N CB -0.147 38.365 38.487 0.041 0.000 0.994 737 N HN 0.263 nan 8.380 nan 0.000 0.426 738 V N 1.610 121.567 119.914 0.072 0.000 2.332 738 V HA -0.217 3.825 4.120 -0.129 0.000 0.248 738 V C 1.872 178.014 176.094 0.081 0.000 1.055 738 V CA 1.692 64.030 62.300 0.063 0.000 1.038 738 V CB -0.542 31.304 31.823 0.039 0.000 0.651 738 V HN 0.326 nan 8.190 nan 0.000 0.450 739 E N -0.675 119.580 120.200 0.092 0.000 2.107 739 E HA -0.147 4.126 4.350 -0.129 0.000 0.191 739 E C 2.086 178.789 176.600 0.172 0.000 0.982 739 E CA 1.040 57.498 56.400 0.097 0.000 0.809 739 E CB -0.222 29.521 29.700 0.073 0.000 0.756 739 E HN 0.644 nan 8.360 nan 0.000 0.459 740 F N 0.987 120.938 119.950 0.002 0.000 2.126 740 F HA -0.271 4.178 4.527 -0.130 0.000 0.299 740 F C 2.340 178.142 175.800 0.003 0.000 1.096 740 F CA 0.694 58.698 58.000 0.007 0.000 1.255 740 F CB 0.143 39.148 39.000 0.009 0.000 0.997 740 F HN 0.024 nan 8.300 nan 0.000 0.479 741 M N -0.319 119.344 119.600 0.106 0.000 2.175 741 M HA -0.187 4.215 4.480 -0.129 0.000 0.264 741 M C 1.627 177.913 176.300 -0.023 0.000 1.063 741 M CA 1.342 56.642 55.300 -0.001 0.000 1.119 741 M CB -1.247 31.368 32.600 0.025 0.000 1.377 741 M HN 0.082 nan 8.290 nan 0.000 0.415 742 D N 0.324 120.728 120.400 0.006 0.000 2.117 742 D HA -0.192 4.371 4.640 -0.129 0.000 0.197 742 D C 1.902 178.183 176.300 -0.032 0.000 0.987 742 D CA 1.220 55.213 54.000 -0.012 0.000 0.829 742 D CB -0.281 40.518 40.800 -0.001 0.000 0.961 742 D HN 0.533 nan 8.370 nan 0.000 0.460 743 E N 0.598 120.788 120.200 -0.017 0.000 2.110 743 E HA -0.162 4.111 4.350 -0.129 0.000 0.193 743 E C 1.959 178.517 176.600 -0.069 0.000 0.988 743 E CA 1.071 57.461 56.400 -0.016 0.000 0.804 743 E CB 0.018 29.731 29.700 0.022 0.000 0.745 743 E HN 0.167 nan 8.360 nan 0.000 0.458 744 A N 1.314 124.056 122.820 -0.129 0.000 1.930 744 A HA -0.140 4.102 4.320 -0.129 0.000 0.217 744 A C 2.202 179.723 177.584 -0.105 0.000 1.175 744 A CA 1.182 53.131 52.037 -0.147 0.000 0.627 744 A CB -0.688 18.201 19.000 -0.184 0.000 0.815 744 A HN 0.437 nan 8.150 nan 0.000 0.443 745 L N -0.387 120.784 121.223 -0.086 0.000 2.046 745 L HA -0.158 4.105 4.340 -0.129 0.000 0.208 745 L C 2.318 179.129 176.870 -0.098 0.000 1.077 745 L CA 1.665 56.459 54.840 -0.077 0.000 0.747 745 L CB -0.241 41.782 42.059 -0.059 0.000 0.896 745 L HN 0.434 nan 8.230 nan 0.000 0.432 746 I N -0.494 120.002 120.570 -0.124 0.000 2.179 746 I HA -0.354 3.739 4.170 -0.129 0.000 0.242 746 I C 2.455 178.421 176.117 -0.252 0.000 1.088 746 I CA 1.838 63.017 61.300 -0.202 0.000 1.357 746 I CB -0.247 37.600 38.000 -0.256 0.000 1.051 746 I HN 0.314 nan 8.210 nan 0.000 0.409 747 M N 0.090 119.566 119.600 -0.207 0.000 2.374 747 M HA -0.112 4.290 4.480 -0.129 0.000 0.264 747 M C 2.194 178.435 176.300 -0.098 0.000 1.067 747 M CA 1.471 56.678 55.300 -0.155 0.000 1.103 747 M CB -0.391 32.196 32.600 -0.022 0.000 1.402 747 M HN 0.275 nan 8.290 nan 0.000 0.444 748 A N -0.878 121.887 122.820 -0.091 0.000 2.123 748 A HA 0.056 4.298 4.320 -0.129 0.000 0.214 748 A C 2.059 179.615 177.584 -0.046 0.000 1.152 748 A CA 0.849 52.848 52.037 -0.063 0.000 0.728 748 A CB -0.201 18.762 19.000 -0.062 0.000 0.814 748 A HN 0.360 nan 8.150 nan 0.000 0.464 749 S N -0.287 115.378 115.700 -0.058 0.000 2.556 749 S HA 0.340 4.733 4.470 -0.129 0.000 0.216 749 S C 0.360 174.967 174.600 0.012 0.000 0.970 749 S CA 0.111 58.292 58.200 -0.032 0.000 0.912 749 S CB -0.171 62.998 63.200 -0.052 0.000 0.790 749 S HN 0.568 nan 8.310 nan 0.000 0.504 750 M N 0.843 120.452 119.600 0.015 0.000 2.518 750 M HA 0.479 4.882 4.480 -0.129 0.000 0.300 750 M C -1.623 174.699 176.300 0.038 0.000 1.175 750 M CA -0.635 54.729 55.300 0.107 0.000 0.890 750 M CB 1.897 34.594 32.600 0.161 0.000 1.710 750 M HN -0.280 nan 8.290 nan 0.000 0.453 751 D N 1.590 121.985 120.400 -0.007 0.000 2.378 751 D HA 0.320 4.882 4.640 -0.129 0.000 0.265 751 D C -1.734 174.438 176.300 -0.214 0.000 1.229 751 D CA -0.013 53.938 54.000 -0.082 0.000 0.914 751 D CB 0.562 41.322 40.800 -0.067 0.000 1.140 751 D HN 0.636 nan 8.370 nan 0.000 0.516 752 H N 1.063 119.974 119.070 -0.264 0.000 2.600 752 H HA 0.397 4.876 4.556 -0.128 0.000 0.357 752 H C -1.796 173.428 175.328 -0.174 0.000 1.106 752 H CA -1.831 54.032 56.048 -0.308 0.000 1.193 752 H CB 2.166 31.722 29.762 -0.344 0.000 1.594 752 H HN -0.002 nan 8.280 nan 0.000 0.526 753 P HA -0.142 nan 4.420 nan 0.000 0.221 753 P C -0.020 177.081 177.300 -0.331 0.000 1.145 753 P CA 1.364 64.229 63.100 -0.391 0.000 0.795 753 P CB 0.284 31.565 31.700 -0.699 0.000 0.775 754 H N -1.935 117.342 119.070 0.344 0.000 2.510 754 H HA 0.364 4.845 4.556 -0.126 0.000 0.266 754 H C 0.176 175.643 175.328 0.232 0.000 1.146 754 H CA -0.203 56.011 56.048 0.276 0.000 0.993 754 H CB 0.331 30.219 29.762 0.210 0.000 1.727 754 H HN 0.161 nan 8.280 nan 0.000 0.590 755 L N 1.035 122.437 121.223 0.298 0.000 2.385 755 L HA 0.342 4.604 4.340 -0.129 0.000 0.273 755 L C 0.132 177.148 176.870 0.243 0.000 0.990 755 L CA -1.096 53.924 54.840 0.300 0.000 0.821 755 L CB 3.057 45.278 42.059 0.270 0.000 1.279 755 L HN -0.175 nan 8.230 nan 0.000 0.412 756 V N 3.031 123.121 119.914 0.294 0.000 2.599 756 V HA 0.092 4.135 4.120 -0.129 0.000 0.300 756 V C 0.416 176.616 176.094 0.177 0.000 1.034 756 V CA 0.163 62.587 62.300 0.206 0.000 1.115 756 V CB 0.914 32.842 31.823 0.175 0.000 0.934 756 V HN 0.700 nan 8.190 nan 0.000 0.485 757 R N 4.024 124.572 120.500 0.081 0.000 2.514 757 R HA 0.586 4.848 4.340 -0.129 0.000 0.301 757 R C -0.735 175.564 176.300 -0.002 0.000 0.962 757 R CA -0.887 55.230 56.100 0.029 0.000 0.882 757 R CB 1.346 31.652 30.300 0.012 0.000 1.143 757 R HN 0.633 nan 8.270 nan 0.000 0.452 758 L N 4.226 125.429 121.223 -0.032 0.000 2.452 758 L HA 0.150 4.413 4.340 -0.129 0.000 0.267 758 L C 0.249 177.064 176.870 -0.093 0.000 1.188 758 L CA 0.381 55.176 54.840 -0.074 0.000 0.821 758 L CB 0.859 42.862 42.059 -0.093 0.000 1.102 758 L HN 0.838 nan 8.230 nan 0.000 0.470 759 L N 2.477 123.602 121.223 -0.162 0.000 2.269 759 L HA 0.355 4.618 4.340 -0.129 0.000 0.200 759 L C 1.018 177.752 176.870 -0.226 0.000 1.069 759 L CA 0.687 55.394 54.840 -0.221 0.000 0.804 759 L CB -0.122 41.699 42.059 -0.395 0.000 0.987 759 L HN 0.904 nan 8.230 nan 0.000 0.468 760 G N -0.203 108.444 108.800 -0.255 0.000 4.275 760 G HA2 0.118 4.000 3.960 -0.129 0.000 0.226 760 G HA3 0.118 4.000 3.960 -0.129 0.000 0.226 760 G C -1.220 173.536 174.900 -0.239 0.000 1.391 760 G CA -0.393 44.508 45.100 -0.332 0.000 1.225 760 G HN -0.073 nan 8.290 nan 0.000 0.627 761 V N 0.689 120.493 119.914 -0.184 0.000 2.487 761 V HA 0.754 4.797 4.120 -0.129 0.000 0.298 761 V C -0.316 175.717 176.094 -0.102 0.000 1.028 761 V CA -0.667 61.550 62.300 -0.138 0.000 0.860 761 V CB 1.507 33.262 31.823 -0.112 0.000 0.991 761 V HN 0.557 nan 8.190 nan 0.000 0.427 762 C N 6.287 125.538 119.300 -0.083 0.000 2.456 762 C HA 0.597 4.980 4.460 -0.129 0.000 0.325 762 C C 1.031 176.012 174.990 -0.015 0.000 1.217 762 C CA -0.515 58.475 59.018 -0.046 0.000 1.687 762 C CB 1.205 28.914 27.740 -0.051 0.000 2.270 762 C HN 0.994 nan 8.230 nan 0.000 0.499 763 L N 3.185 124.406 121.223 -0.004 0.000 2.500 763 L HA 0.200 4.463 4.340 -0.129 0.000 0.219 763 L C 1.228 178.105 176.870 0.012 0.000 1.057 763 L CA 0.405 55.251 54.840 0.010 0.000 0.854 763 L CB -0.164 41.900 42.059 0.008 0.000 1.078 763 L HN 0.806 nan 8.230 nan 0.000 0.480 764 S N -0.317 115.386 115.700 0.005 0.000 2.489 764 S HA 0.393 4.785 4.470 -0.129 0.000 0.291 764 S C -1.966 172.631 174.600 -0.004 0.000 1.151 764 S CA -1.193 57.008 58.200 0.003 0.000 1.082 764 S CB 1.542 64.743 63.200 0.002 0.000 1.019 764 S HN -0.109 nan 8.310 nan 0.000 0.492 765 P HA 0.171 nan 4.420 nan 0.000 0.239 765 P C 0.453 177.757 177.300 0.006 0.000 1.188 765 P CA 0.470 63.569 63.100 -0.002 0.000 0.794 765 P CB 0.024 31.719 31.700 -0.007 0.000 0.937 766 T N -3.348 111.214 114.554 0.014 0.000 2.864 766 T HA 0.564 4.837 4.350 -0.129 0.000 0.289 766 T C -0.012 174.722 174.700 0.056 0.000 1.082 766 T CA -1.004 61.114 62.100 0.029 0.000 1.009 766 T CB 0.799 69.681 68.868 0.023 0.000 1.234 766 T HN -0.218 nan 8.240 nan 0.000 0.526 767 I N 2.470 123.096 120.570 0.094 0.000 2.710 767 I HA 0.164 4.257 4.170 -0.129 0.000 0.286 767 I C 0.614 176.855 176.117 0.207 0.000 1.181 767 I CA 0.313 61.703 61.300 0.149 0.000 1.430 767 I CB 0.271 38.422 38.000 0.250 0.000 1.367 767 I HN 0.617 nan 8.210 nan 0.000 0.577 768 Q N 7.131 127.004 119.800 0.122 0.000 2.271 768 Q HA 0.502 4.764 4.340 -0.129 0.000 0.268 768 Q C -1.722 174.259 176.000 -0.032 0.000 1.021 768 Q CA -0.869 55.002 55.803 0.114 0.000 0.802 768 Q CB 2.037 30.818 28.738 0.071 0.000 1.282 768 Q HN 0.542 nan 8.270 nan 0.000 0.431 769 L N 2.464 123.626 121.223 -0.103 0.000 2.290 769 L HA 0.515 4.777 4.340 -0.129 0.000 0.284 769 L C -0.427 176.369 176.870 -0.123 0.000 1.078 769 L CA -1.042 53.674 54.840 -0.207 0.000 0.815 769 L CB 1.428 43.265 42.059 -0.371 0.000 1.162 769 L HN 0.459 nan 8.230 nan 0.000 0.435 770 V N 2.406 122.218 119.914 -0.170 0.000 2.378 770 V HA 0.483 4.526 4.120 -0.129 0.000 0.288 770 V C 0.250 176.234 176.094 -0.183 0.000 1.016 770 V CA -0.414 61.771 62.300 -0.192 0.000 0.840 770 V CB 1.763 33.383 31.823 -0.339 0.000 0.994 770 V HN 0.930 nan 8.190 nan 0.000 0.431 771 T N 1.269 115.759 114.554 -0.106 0.000 2.916 771 T HA 0.579 4.851 4.350 -0.129 0.000 0.292 771 T C -0.467 174.213 174.700 -0.032 0.000 1.055 771 T CA -0.810 61.250 62.100 -0.066 0.000 1.009 771 T CB 1.766 70.620 68.868 -0.024 0.000 1.118 771 T HN 0.575 nan 8.240 nan 0.000 0.497 772 Q N 0.935 120.730 119.800 -0.008 0.000 2.286 772 Q HA 0.238 4.500 4.340 -0.129 0.000 0.290 772 Q C -0.391 175.617 176.000 0.014 0.000 1.049 772 Q CA -0.619 55.195 55.803 0.019 0.000 0.923 772 Q CB 0.279 29.026 28.738 0.016 0.000 1.183 772 Q HN 0.665 nan 8.270 nan 0.000 0.383 773 L N 4.785 126.023 121.223 0.025 0.000 2.499 773 L HA 0.088 4.350 4.340 -0.129 0.000 0.273 773 L C -0.694 176.178 176.870 0.003 0.000 1.195 773 L CA 0.727 55.579 54.840 0.019 0.000 0.882 773 L CB 0.560 42.636 42.059 0.027 0.000 1.133 773 L HN 0.736 nan 8.230 nan 0.000 0.483 774 M N 7.937 127.537 119.600 0.001 0.000 2.206 774 M HA 0.267 4.669 4.480 -0.129 0.000 0.353 774 M C -1.577 174.721 176.300 -0.003 0.000 1.242 774 M CA -2.158 53.141 55.300 -0.002 0.000 1.179 774 M CB 0.395 32.993 32.600 -0.004 0.000 1.374 774 M HN 0.387 nan 8.290 nan 0.000 0.427 775 P HA -0.135 nan 4.420 nan 0.000 0.216 775 P C 0.539 177.733 177.300 -0.176 0.000 1.153 775 P CA 1.665 64.689 63.100 -0.126 0.000 0.858 775 P CB 0.068 31.642 31.700 -0.210 0.000 0.789 776 H N -1.377 117.727 119.070 0.056 0.000 2.538 776 H HA 0.354 4.832 4.556 -0.129 0.000 0.286 776 H C 1.444 176.846 175.328 0.124 0.000 1.035 776 H CA 0.463 56.589 56.048 0.131 0.000 1.169 776 H CB -0.655 29.196 29.762 0.148 0.000 1.417 776 H HN 0.118 nan 8.280 nan 0.000 0.567 777 G N 0.411 109.279 108.800 0.113 0.000 2.601 777 G HA2 -0.354 3.528 3.960 -0.129 0.000 0.261 777 G HA3 -0.354 3.528 3.960 -0.129 0.000 0.261 777 G C 0.397 175.316 174.900 0.032 0.000 1.289 777 G CA -0.361 44.782 45.100 0.071 0.000 0.920 777 G HN 0.725 nan 8.290 nan 0.000 0.571 778 C N -0.798 118.509 119.300 0.012 0.000 2.539 778 C HA 0.709 5.092 4.460 -0.129 0.000 0.392 778 C C 2.069 177.042 174.990 -0.029 0.000 1.269 778 C CA -0.065 58.927 59.018 -0.043 0.000 2.250 778 C CB 0.752 28.451 27.740 -0.068 0.000 2.584 778 C HN 1.209 nan 8.230 nan 0.000 0.589 779 L N 2.373 123.520 121.223 -0.126 0.000 2.046 779 L HA -0.021 4.241 4.340 -0.129 0.000 0.208 779 L C 2.180 179.026 176.870 -0.041 0.000 1.077 779 L CA 1.713 56.434 54.840 -0.198 0.000 0.747 779 L CB -1.212 40.613 42.059 -0.390 0.000 0.896 779 L HN 0.926 nan 8.230 nan 0.000 0.432 780 L N -0.220 120.993 121.223 -0.016 0.000 1.990 780 L HA -0.270 3.993 4.340 -0.129 0.000 0.213 780 L C 2.367 179.299 176.870 0.104 0.000 1.072 780 L CA 2.054 56.923 54.840 0.048 0.000 0.755 780 L CB -0.764 41.310 42.059 0.025 0.000 0.889 780 L HN 0.422 nan 8.230 nan 0.000 0.432 781 E N -1.981 118.276 120.200 0.094 0.000 2.072 781 E HA -0.252 4.020 4.350 -0.129 0.000 0.190 781 E C 2.093 178.810 176.600 0.195 0.000 0.982 781 E CA 1.329 57.805 56.400 0.127 0.000 0.803 781 E CB -0.379 29.372 29.700 0.086 0.000 0.755 781 E HN 0.609 nan 8.360 nan 0.000 0.453 782 Y N 1.447 121.802 120.300 0.092 0.000 2.114 782 Y HA -0.289 4.184 4.550 -0.129 0.000 0.282 782 Y C 2.312 178.354 175.900 0.237 0.000 1.165 782 Y CA 1.870 60.071 58.100 0.167 0.000 1.148 782 Y CB -0.230 38.268 38.460 0.063 0.000 0.972 782 Y HN -0.004 nan 8.280 nan 0.000 0.504 783 V N -2.263 117.863 119.914 0.352 0.000 2.809 783 V HA -0.170 3.872 4.120 -0.129 0.000 0.256 783 V C 2.100 178.386 176.094 0.320 0.000 1.080 783 V CA 2.206 64.741 62.300 0.392 0.000 1.102 783 V CB -1.074 30.985 31.823 0.393 0.000 0.705 783 V HN 0.480 nan 8.190 nan 0.000 0.475 784 H N 1.169 120.321 119.070 0.137 0.000 2.299 784 H HA -0.025 4.453 4.556 -0.130 0.000 0.302 784 H C 2.286 177.597 175.328 -0.028 0.000 1.078 784 H CA 2.429 58.519 56.048 0.069 0.000 1.323 784 H CB -0.111 29.679 29.762 0.047 0.000 1.381 784 H HN 0.536 nan 8.280 nan 0.000 0.498 785 E N -0.824 119.328 120.200 -0.080 0.000 2.085 785 E HA -0.186 4.086 4.350 -0.129 0.000 0.194 785 E C 0.965 177.307 176.600 -0.430 0.000 0.994 785 E CA 1.436 57.642 56.400 -0.323 0.000 0.801 785 E CB -0.023 29.405 29.700 -0.453 0.000 0.743 785 E HN 0.698 nan 8.360 nan 0.000 0.453 786 H N -0.303 118.654 119.070 -0.187 0.000 2.487 786 H HA 0.097 4.575 4.556 -0.130 0.000 0.290 786 H C 1.345 176.591 175.328 -0.137 0.000 1.081 786 H CA -0.153 55.780 56.048 -0.192 0.000 1.116 786 H CB 0.365 29.937 29.762 -0.315 0.000 1.560 786 H HN 0.108 nan 8.280 nan 0.000 0.548 787 K N 0.101 120.434 120.400 -0.111 0.000 2.160 787 K HA -0.172 4.070 4.320 -0.129 0.000 0.206 787 K C 0.446 176.780 176.600 -0.443 0.000 1.047 787 K CA 1.797 57.895 56.287 -0.314 0.000 0.930 787 K CB 0.090 32.326 32.500 -0.440 0.000 0.720 787 K HN 0.209 nan 8.250 nan 0.000 0.450 788 D N 0.263 120.501 120.400 -0.269 0.000 2.363 788 D HA -0.043 4.520 4.640 -0.129 0.000 0.226 788 D C 0.756 176.983 176.300 -0.121 0.000 1.020 788 D CA 0.623 54.495 54.000 -0.212 0.000 0.892 788 D CB 0.103 40.810 40.800 -0.155 0.000 0.900 788 D HN 0.289 nan 8.370 nan 0.000 0.531 789 N N -0.413 118.246 118.700 -0.067 0.000 2.166 789 N HA 0.159 4.821 4.740 -0.129 0.000 0.213 789 N C -0.242 175.278 175.510 0.016 0.000 1.222 789 N CA -0.071 52.973 53.050 -0.010 0.000 0.900 789 N CB 1.199 39.707 38.487 0.035 0.000 1.055 789 N HN 0.021 nan 8.380 nan 0.000 0.515 790 I N 0.684 121.285 120.570 0.052 0.000 2.331 790 I HA 0.409 4.501 4.170 -0.129 0.000 0.292 790 I C 1.054 177.226 176.117 0.092 0.000 0.998 790 I CA -0.695 60.676 61.300 0.119 0.000 1.267 790 I CB 1.611 39.800 38.000 0.315 0.000 1.386 790 I HN -0.068 nan 8.210 nan 0.000 0.476 791 G N 2.438 111.240 108.800 0.003 0.000 2.557 791 G HA2 0.317 4.200 3.960 -0.129 0.000 0.302 791 G HA3 0.317 4.200 3.960 -0.129 0.000 0.302 791 G C 0.837 175.709 174.900 -0.048 0.000 1.311 791 G CA -0.047 45.048 45.100 -0.008 0.000 1.030 791 G HN 0.638 nan 8.290 nan 0.000 0.509 792 S N -1.220 114.463 115.700 -0.029 0.000 2.402 792 S HA -0.183 4.210 4.470 -0.129 0.000 0.229 792 S C 2.058 176.600 174.600 -0.097 0.000 1.021 792 S CA 1.617 59.794 58.200 -0.039 0.000 0.974 792 S CB -0.305 62.903 63.200 0.012 0.000 0.800 792 S HN 0.512 nan 8.310 nan 0.000 0.484 793 Q N 1.478 121.214 119.800 -0.107 0.000 2.050 793 Q HA 0.057 4.319 4.340 -0.129 0.000 0.202 793 Q C 2.024 177.864 176.000 -0.267 0.000 0.980 793 Q CA 1.696 57.420 55.803 -0.132 0.000 0.840 793 Q CB -0.636 28.044 28.738 -0.098 0.000 0.898 793 Q HN 0.653 nan 8.270 nan 0.000 0.424 794 L N -0.607 120.371 121.223 -0.409 0.000 2.056 794 L HA -0.138 4.124 4.340 -0.129 0.000 0.207 794 L C 2.315 178.457 176.870 -1.212 0.000 1.078 794 L CA 0.782 55.113 54.840 -0.847 0.000 0.749 794 L CB -0.368 41.139 42.059 -0.919 0.000 0.901 794 L HN 0.290 nan 8.230 nan 0.000 0.433 795 L N -0.590 120.185 121.223 -0.746 0.000 2.017 795 L HA -0.251 4.012 4.340 -0.129 0.000 0.208 795 L C 2.496 179.207 176.870 -0.265 0.000 1.073 795 L CA 1.273 55.855 54.840 -0.429 0.000 0.745 795 L CB -0.375 41.558 42.059 -0.209 0.000 0.894 795 L HN 0.259 nan 8.230 nan 0.000 0.432 796 L N -0.537 120.558 121.223 -0.213 0.000 2.056 796 L HA -0.202 4.060 4.340 -0.129 0.000 0.207 796 L C 2.335 179.124 176.870 -0.135 0.000 1.078 796 L CA 0.910 55.678 54.840 -0.120 0.000 0.749 796 L CB -0.607 41.452 42.059 0.001 0.000 0.901 796 L HN 0.351 nan 8.230 nan 0.000 0.433 797 N N -0.655 117.929 118.700 -0.194 0.000 2.149 797 N HA -0.206 4.457 4.740 -0.129 0.000 0.188 797 N C 1.564 177.053 175.510 -0.036 0.000 1.019 797 N CA 1.188 54.154 53.050 -0.138 0.000 0.857 797 N CB -0.231 38.141 38.487 -0.192 0.000 0.997 797 N HN 0.351 nan 8.380 nan 0.000 0.426 798 W N 1.087 122.311 121.300 -0.126 0.000 2.388 798 W HA -0.020 4.558 4.660 -0.136 0.000 0.294 798 W C 2.391 178.796 176.519 -0.190 0.000 1.212 798 W CA -0.233 57.023 57.345 -0.148 0.000 1.271 798 W CB -1.469 27.916 29.460 -0.126 0.000 1.126 798 W HN 0.078 nan 8.180 nan 0.000 0.535 799 C N -0.336 118.920 119.300 -0.074 0.000 2.413 799 C HA -0.170 4.213 4.460 -0.129 0.000 0.276 799 C C 2.809 177.764 174.990 -0.059 0.000 1.248 799 C CA 0.991 59.825 59.018 -0.307 0.000 1.742 799 C CB -1.400 25.687 27.740 -1.088 0.000 2.017 799 C HN 0.097 nan 8.230 nan 0.000 0.481 800 V N 0.518 120.417 119.914 -0.025 0.000 2.270 800 V HA -0.260 3.783 4.120 -0.129 0.000 0.245 800 V C 2.481 178.554 176.094 -0.034 0.000 1.043 800 V CA 1.994 64.317 62.300 0.039 0.000 1.014 800 V CB -0.891 30.950 31.823 0.030 0.000 0.645 800 V HN 0.605 nan 8.190 nan 0.000 0.447 801 Q N -0.415 119.296 119.800 -0.148 0.000 2.050 801 Q HA -0.144 4.118 4.340 -0.129 0.000 0.202 801 Q C 2.274 178.130 176.000 -0.240 0.000 0.980 801 Q CA 1.843 57.366 55.803 -0.467 0.000 0.840 801 Q CB -0.275 28.079 28.738 -0.640 0.000 0.898 801 Q HN 0.572 nan 8.270 nan 0.000 0.424 802 I N 0.824 121.362 120.570 -0.053 0.000 2.163 802 I HA -0.296 3.797 4.170 -0.129 0.000 0.243 802 I C 2.457 178.602 176.117 0.046 0.000 1.085 802 I CA 1.064 62.387 61.300 0.038 0.000 1.347 802 I CB -0.440 37.626 38.000 0.110 0.000 1.044 802 I HN 0.175 nan 8.210 nan 0.000 0.408 803 A N 0.495 123.399 122.820 0.140 0.000 1.933 803 A HA -0.212 4.030 4.320 -0.129 0.000 0.218 803 A C 2.349 179.892 177.584 -0.068 0.000 1.175 803 A CA 1.514 53.543 52.037 -0.013 0.000 0.628 803 A CB -0.434 18.605 19.000 0.066 0.000 0.814 803 A HN 0.295 nan 8.150 nan 0.000 0.444 804 K N -0.879 119.511 120.400 -0.016 0.000 2.057 804 K HA -0.127 4.116 4.320 -0.129 0.000 0.207 804 K C 2.163 178.722 176.600 -0.069 0.000 1.049 804 K CA 1.170 57.482 56.287 0.041 0.000 0.931 804 K CB -0.465 32.114 32.500 0.132 0.000 0.714 804 K HN 0.487 nan 8.250 nan 0.000 0.440 805 G N 1.219 109.948 108.800 -0.119 0.000 2.421 805 G HA2 -0.238 3.645 3.960 -0.129 0.000 0.216 805 G HA3 -0.238 3.645 3.960 -0.129 0.000 0.216 805 G C 1.445 176.183 174.900 -0.270 0.000 1.171 805 G CA 0.567 45.509 45.100 -0.264 0.000 0.775 805 G HN 0.084 nan 8.290 nan 0.000 0.543 806 M N -0.083 119.297 119.600 -0.367 0.000 2.159 806 M HA 0.106 4.509 4.480 -0.129 0.000 0.263 806 M C 2.523 178.550 176.300 -0.455 0.000 1.063 806 M CA 0.922 55.828 55.300 -0.658 0.000 1.110 806 M CB -1.028 30.522 32.600 -1.749 0.000 1.374 806 M HN 0.293 nan 8.290 nan 0.000 0.411 807 M N -1.213 118.231 119.600 -0.261 0.000 2.082 807 M HA -0.292 4.110 4.480 -0.129 0.000 0.258 807 M C 2.256 178.532 176.300 -0.041 0.000 1.069 807 M CA 1.974 57.248 55.300 -0.044 0.000 1.102 807 M CB -0.457 32.164 32.600 0.035 0.000 1.336 807 M HN 0.212 nan 8.290 nan 0.000 0.404 808 Y N 0.560 120.740 120.300 -0.201 0.000 2.242 808 Y HA -0.189 4.282 4.550 -0.133 0.000 0.291 808 Y C 1.791 177.616 175.900 -0.125 0.000 1.137 808 Y CA 1.565 59.572 58.100 -0.155 0.000 1.181 808 Y CB -0.274 38.031 38.460 -0.258 0.000 0.989 808 Y HN 0.181 nan 8.280 nan 0.000 0.527 809 L N -0.195 120.945 121.223 -0.138 0.000 2.079 809 L HA -0.239 4.023 4.340 -0.129 0.000 0.210 809 L C 2.475 179.251 176.870 -0.157 0.000 1.081 809 L CA 1.771 56.534 54.840 -0.128 0.000 0.752 809 L CB -0.557 41.502 42.059 -0.001 0.000 0.896 809 L HN 0.295 nan 8.230 nan 0.000 0.433 810 E N 0.188 120.246 120.200 -0.236 0.000 2.051 810 E HA -0.248 4.025 4.350 -0.129 0.000 0.192 810 E C 2.029 178.442 176.600 -0.312 0.000 0.991 810 E CA 1.391 57.491 56.400 -0.499 0.000 0.799 810 E CB 0.044 29.494 29.700 -0.416 0.000 0.748 810 E HN 0.516 nan 8.360 nan 0.000 0.449 811 E N -0.040 120.014 120.200 -0.244 0.000 2.160 811 E HA -0.164 4.109 4.350 -0.129 0.000 0.195 811 E C 1.768 178.225 176.600 -0.238 0.000 0.991 811 E CA 0.655 56.929 56.400 -0.210 0.000 0.810 811 E CB 0.089 29.674 29.700 -0.192 0.000 0.742 811 E HN 0.040 nan 8.360 nan 0.000 0.466 812 R N 0.306 120.608 120.500 -0.331 0.000 2.310 812 R HA 0.149 4.412 4.340 -0.129 0.000 0.202 812 R C 0.226 176.470 176.300 -0.092 0.000 0.933 812 R CA 0.058 56.008 56.100 -0.250 0.000 1.054 812 R CB -0.051 30.038 30.300 -0.352 0.000 0.985 812 R HN 0.165 nan 8.270 nan 0.000 0.489 813 R N 0.072 120.565 120.500 -0.012 0.000 3.770 813 R HA -0.154 4.108 4.340 -0.129 0.000 0.305 813 R C -0.606 175.816 176.300 0.202 0.000 1.184 813 R CA 0.518 56.723 56.100 0.174 0.000 0.823 813 R CB -2.205 28.157 30.300 0.104 0.000 1.285 813 R HN 0.153 nan 8.270 nan 0.000 0.499 814 L N 1.107 122.438 121.223 0.181 0.000 2.275 814 L HA 0.383 4.645 4.340 -0.129 0.000 0.288 814 L C 0.424 177.423 176.870 0.215 0.000 1.046 814 L CA -0.792 54.111 54.840 0.106 0.000 0.805 814 L CB 1.813 43.868 42.059 -0.007 0.000 1.193 814 L HN -0.186 nan 8.230 nan 0.000 0.426 815 V N 3.106 123.067 119.914 0.079 0.000 2.383 815 V HA 0.092 4.135 4.120 -0.129 0.000 0.275 815 V C 1.000 177.154 176.094 0.101 0.000 1.036 815 V CA -0.480 61.884 62.300 0.107 0.000 0.889 815 V CB 1.069 32.892 31.823 -0.001 0.000 0.985 815 V HN 0.759 nan 8.190 nan 0.000 0.459 816 H N 5.016 124.159 119.070 0.121 0.000 2.326 816 H HA -0.049 4.431 4.556 -0.127 0.000 0.301 816 H C 1.659 176.994 175.328 0.012 0.000 1.081 816 H CA 2.038 58.147 56.048 0.102 0.000 1.334 816 H CB 0.375 30.214 29.762 0.129 0.000 1.385 816 H HN 0.739 nan 8.280 nan 0.000 0.504 817 R N -0.943 119.690 120.500 0.221 0.000 3.862 817 R HA -0.196 4.066 4.340 -0.129 0.000 0.470 817 R C -0.185 176.213 176.300 0.164 0.000 0.879 817 R CA 1.423 57.564 56.100 0.068 0.000 1.508 817 R CB -1.319 28.763 30.300 -0.364 0.000 2.170 817 R HN 0.345 nan 8.270 nan 0.000 0.496 818 D N -0.113 120.509 120.400 0.370 0.000 2.865 818 D HA 0.134 4.696 4.640 -0.129 0.000 0.347 818 D C -0.978 175.402 176.300 0.133 0.000 1.498 818 D CA -0.441 53.696 54.000 0.228 0.000 0.787 818 D CB 0.361 41.217 40.800 0.094 0.000 1.190 818 D HN 0.046 nan 8.370 nan 0.000 0.445 819 L N 1.636 122.868 121.223 0.014 0.000 2.455 819 L HA 0.614 4.877 4.340 -0.129 0.000 0.272 819 L C -0.440 176.399 176.870 -0.053 0.000 1.174 819 L CA 0.342 55.041 54.840 -0.235 0.000 0.869 819 L CB 0.439 42.437 42.059 -0.103 0.000 1.130 819 L HN 0.203 nan 8.230 nan 0.000 0.474 820 A N 3.810 126.540 122.820 -0.150 0.000 2.583 820 A HA 0.654 4.897 4.320 -0.129 0.000 0.292 820 A C 0.428 177.947 177.584 -0.109 0.000 1.045 820 A CA -0.176 51.772 52.037 -0.148 0.000 0.672 820 A CB 0.198 18.757 19.000 -0.734 0.000 1.283 820 A HN 1.138 nan 8.150 nan 0.000 0.419 821 A N 0.707 123.540 122.820 0.022 0.000 2.024 821 A HA -0.153 4.090 4.320 -0.129 0.000 0.220 821 A C 1.910 179.439 177.584 -0.093 0.000 1.164 821 A CA 2.055 54.081 52.037 -0.017 0.000 0.643 821 A CB -0.584 18.456 19.000 0.068 0.000 0.806 821 A HN 1.149 nan 8.150 nan 0.000 0.451 822 R N -0.950 119.465 120.500 -0.142 0.000 2.237 822 R HA -0.000 4.262 4.340 -0.129 0.000 0.219 822 R C -0.016 176.163 176.300 -0.202 0.000 1.080 822 R CA 1.406 57.401 56.100 -0.176 0.000 0.995 822 R CB -0.317 29.844 30.300 -0.232 0.000 0.875 822 R HN 0.316 nan 8.270 nan 0.000 0.462 823 N N 0.799 119.373 118.700 -0.209 0.000 2.328 823 N HA 0.154 4.817 4.740 -0.129 0.000 0.247 823 N C -1.245 174.152 175.510 -0.189 0.000 1.165 823 N CA -0.028 52.898 53.050 -0.207 0.000 0.873 823 N CB 1.575 39.940 38.487 -0.204 0.000 1.125 823 N HN -0.040 nan 8.380 nan 0.000 0.513 824 V N 1.536 121.350 119.914 -0.167 0.000 2.487 824 V HA 0.487 4.530 4.120 -0.129 0.000 0.298 824 V C 0.074 176.074 176.094 -0.157 0.000 1.028 824 V CA -0.734 61.473 62.300 -0.156 0.000 0.860 824 V CB 2.278 33.997 31.823 -0.173 0.000 0.991 824 V HN -0.010 nan 8.190 nan 0.000 0.427 825 L N 4.182 125.331 121.223 -0.123 0.000 2.322 825 L HA 0.729 4.991 4.340 -0.129 0.000 0.269 825 L C -0.729 176.067 176.870 -0.124 0.000 1.012 825 L CA -1.049 53.728 54.840 -0.105 0.000 0.815 825 L CB 2.264 44.288 42.059 -0.058 0.000 1.295 825 L HN 0.327 nan 8.230 nan 0.000 0.438 826 V N 1.456 121.294 119.914 -0.126 0.000 2.350 826 V HA 0.179 4.221 4.120 -0.129 0.000 0.285 826 V C 0.687 176.766 176.094 -0.025 0.000 1.014 826 V CA -0.519 61.674 62.300 -0.179 0.000 0.831 826 V CB 1.286 32.849 31.823 -0.432 0.000 1.000 826 V HN 0.783 nan 8.190 nan 0.000 0.433 827 K N 3.528 123.926 120.400 -0.003 0.000 2.076 827 K HA 0.067 4.309 4.320 -0.129 0.000 0.204 827 K C 0.743 177.409 176.600 0.111 0.000 1.051 827 K CA 1.315 57.604 56.287 0.004 0.000 0.949 827 K CB 0.338 32.737 32.500 -0.168 0.000 0.726 827 K HN 0.800 nan 8.250 nan 0.000 0.443 828 S N -2.001 113.741 115.700 0.070 0.000 2.615 828 S HA 0.300 4.692 4.470 -0.129 0.000 0.269 828 S C -2.586 171.976 174.600 -0.065 0.000 1.161 828 S CA -1.262 56.959 58.200 0.035 0.000 0.817 828 S CB 1.610 64.860 63.200 0.083 0.000 1.131 828 S HN -0.170 nan 8.310 nan 0.000 0.467 829 P HA -0.124 nan 4.420 nan 0.000 0.217 829 P C 0.603 178.043 177.300 0.232 0.000 1.158 829 P CA 1.754 64.865 63.100 0.017 0.000 0.887 829 P CB -0.109 31.622 31.700 0.052 0.000 0.792 830 N N -1.982 116.828 118.700 0.183 0.000 2.380 830 N HA 0.029 4.691 4.740 -0.129 0.000 0.255 830 N C -0.895 174.774 175.510 0.265 0.000 1.158 830 N CA -0.141 53.034 53.050 0.209 0.000 0.878 830 N CB -0.622 37.917 38.487 0.087 0.000 1.138 830 N HN 0.154 nan 8.380 nan 0.000 0.509 831 H N -0.745 118.432 119.070 0.178 0.000 3.275 831 H HA 0.359 4.839 4.556 -0.127 0.000 0.326 831 H C -1.158 174.229 175.328 0.098 0.000 1.096 831 H CA -0.876 55.273 56.048 0.168 0.000 1.579 831 H CB 0.596 30.422 29.762 0.107 0.000 1.834 831 H HN -0.033 nan 8.280 nan 0.000 0.510 832 V N 1.751 121.853 119.914 0.313 0.000 2.994 832 V HA 0.696 4.739 4.120 -0.129 0.000 0.318 832 V C -0.811 175.452 176.094 0.281 0.000 1.085 832 V CA -0.831 61.551 62.300 0.137 0.000 0.998 832 V CB 2.186 33.904 31.823 -0.174 0.000 1.063 832 V HN 0.651 nan 8.190 nan 0.000 0.447 833 K N 2.766 123.252 120.400 0.143 0.000 2.468 833 K HA 0.619 4.862 4.320 -0.129 0.000 0.252 833 K C -1.279 175.357 176.600 0.061 0.000 0.932 833 K CA -0.690 55.697 56.287 0.167 0.000 0.794 833 K CB 2.694 35.289 32.500 0.159 0.000 1.241 833 K HN 0.698 nan 8.250 nan 0.000 0.428 834 I N 1.424 122.044 120.570 0.083 0.000 2.529 834 I HA 0.125 4.217 4.170 -0.129 0.000 0.284 834 I C 0.775 176.837 176.117 -0.091 0.000 1.082 834 I CA 0.290 61.581 61.300 -0.016 0.000 1.406 834 I CB 1.313 39.322 38.000 0.016 0.000 1.405 834 I HN 0.631 nan 8.210 nan 0.000 0.548 835 T N 2.198 116.561 114.554 -0.318 0.000 2.591 835 T HA 0.281 4.553 4.350 -0.129 0.000 0.274 835 T C -1.240 172.992 174.700 -0.781 0.000 0.945 835 T CA -0.290 61.477 62.100 -0.554 0.000 1.087 835 T CB 0.905 69.647 68.868 -0.211 0.000 1.416 835 T HN 0.697 nan 8.240 nan 0.000 0.514 836 D N 0.175 120.245 120.400 -0.550 0.000 2.956 836 D HA -0.121 4.441 4.640 -0.129 0.000 0.240 836 D C -0.368 175.639 176.300 -0.488 0.000 1.141 836 D CA 0.490 54.278 54.000 -0.354 0.000 0.820 836 D CB -1.170 39.498 40.800 -0.220 0.000 0.988 836 D HN 0.362 nan 8.370 nan 0.000 0.417 837 F N -0.731 119.126 119.950 -0.155 0.000 2.692 837 F HA 0.307 4.754 4.527 -0.133 0.000 0.303 837 F C 2.339 178.006 175.800 -0.223 0.000 1.114 837 F CA 0.212 58.040 58.000 -0.287 0.000 1.361 837 F CB 0.206 39.098 39.000 -0.180 0.000 1.063 837 F HN 0.307 nan 8.300 nan 0.000 0.550 838 G N 0.290 109.071 108.800 -0.032 0.000 2.462 838 G HA2 -0.182 3.701 3.960 -0.129 0.000 0.220 838 G HA3 -0.182 3.701 3.960 -0.129 0.000 0.220 838 G C 1.391 176.256 174.900 -0.058 0.000 1.121 838 G CA 0.669 45.769 45.100 0.000 0.000 0.758 838 G HN 0.423 nan 8.290 nan 0.000 0.559 839 L N 0.457 121.599 121.223 -0.135 0.000 2.728 839 L HA 0.435 4.698 4.340 -0.129 0.000 0.238 839 L C 1.299 178.018 176.870 -0.251 0.000 1.143 839 L CA -0.536 54.200 54.840 -0.174 0.000 0.937 839 L CB 0.370 42.328 42.059 -0.169 0.000 1.225 839 L HN 0.154 nan 8.230 nan 0.000 0.507 840 A N 0.901 123.587 122.820 -0.225 0.000 2.401 840 A HA 0.602 4.844 4.320 -0.129 0.000 0.259 840 A C -0.091 177.336 177.584 -0.262 0.000 1.103 840 A CA -0.090 51.816 52.037 -0.218 0.000 0.789 840 A CB 0.271 19.209 19.000 -0.104 0.000 1.035 840 A HN 0.141 nan 8.150 nan 0.000 0.491 841 R N 1.096 121.396 120.500 -0.334 0.000 2.621 841 R HA 0.427 4.690 4.340 -0.129 0.000 0.292 841 R C -1.424 174.730 176.300 -0.244 0.000 0.969 841 R CA -0.929 54.896 56.100 -0.458 0.000 0.887 841 R CB 1.337 30.941 30.300 -1.161 0.000 1.180 841 R HN 0.678 nan 8.270 nan 0.000 0.450 842 L N 3.767 124.900 121.223 -0.151 0.000 2.259 842 L HA 0.387 4.650 4.340 -0.129 0.000 0.288 842 L C -0.592 176.278 176.870 -0.001 0.000 1.051 842 L CA -0.193 54.612 54.840 -0.059 0.000 0.824 842 L CB 0.462 42.490 42.059 -0.050 0.000 1.206 842 L HN 0.497 nan 8.230 nan 0.000 0.429 843 L N 5.072 126.309 121.223 0.024 0.000 2.499 843 L HA 0.191 4.454 4.340 -0.129 0.000 0.273 843 L C 0.310 177.211 176.870 0.053 0.000 1.195 843 L CA 0.450 55.326 54.840 0.059 0.000 0.882 843 L CB 0.205 42.295 42.059 0.051 0.000 1.133 843 L HN 0.674 nan 8.230 nan 0.000 0.483 844 E N 1.259 121.493 120.200 0.057 0.000 2.277 844 E HA 0.504 4.776 4.350 -0.129 0.000 0.266 844 E C 0.469 177.092 176.600 0.038 0.000 0.901 844 E CA -0.095 56.330 56.400 0.041 0.000 0.782 844 E CB 2.024 31.745 29.700 0.036 0.000 1.228 844 E HN 0.722 nan 8.360 nan 0.000 0.424 845 G N 2.784 111.602 108.800 0.029 0.000 2.660 845 G HA2 -0.430 3.452 3.960 -0.129 0.000 0.321 845 G HA3 -0.430 3.452 3.960 -0.129 0.000 0.321 845 G C 0.438 175.355 174.900 0.028 0.000 1.246 845 G CA 1.043 46.158 45.100 0.025 0.000 1.000 845 G HN 0.695 nan 8.290 nan 0.000 0.550 846 D N 1.943 122.357 120.400 0.025 0.000 2.317 846 D HA 0.198 4.760 4.640 -0.129 0.000 0.211 846 D C 0.932 177.249 176.300 0.030 0.000 0.966 846 D CA 0.692 54.707 54.000 0.024 0.000 0.876 846 D CB 0.017 40.828 40.800 0.017 0.000 0.927 846 D HN 0.399 nan 8.370 nan 0.000 0.519 847 E N 0.862 121.083 120.200 0.034 0.000 2.652 847 E HA -0.085 4.188 4.350 -0.129 0.000 0.255 847 E C 0.528 177.156 176.600 0.046 0.000 0.952 847 E CA 0.591 57.015 56.400 0.041 0.000 0.947 847 E CB 0.794 30.528 29.700 0.056 0.000 0.912 847 E HN 0.246 nan 8.360 nan 0.000 0.489 848 K N 1.642 122.066 120.400 0.040 0.000 2.380 848 K HA 0.032 4.274 4.320 -0.129 0.000 0.198 848 K C 0.485 177.107 176.600 0.036 0.000 1.070 848 K CA 0.095 56.407 56.287 0.041 0.000 1.040 848 K CB 0.637 33.160 32.500 0.039 0.000 0.903 848 K HN 0.499 nan 8.250 nan 0.000 0.549 849 E N -0.369 119.862 120.200 0.050 0.000 2.392 849 E HA 0.128 4.401 4.350 -0.129 0.000 0.269 849 E C -1.525 175.165 176.600 0.150 0.000 0.924 849 E CA -0.964 55.486 56.400 0.084 0.000 0.784 849 E CB 1.321 31.056 29.700 0.058 0.000 1.292 849 E HN -0.085 nan 8.360 nan 0.000 0.447 850 Y N 1.510 121.866 120.300 0.094 0.000 2.377 850 Y HA 0.424 4.895 4.550 -0.131 0.000 0.339 850 Y C -1.162 174.859 175.900 0.202 0.000 1.011 850 Y CA -0.770 57.400 58.100 0.116 0.000 1.093 850 Y CB 1.656 40.170 38.460 0.090 0.000 1.201 850 Y HN 0.430 nan 8.280 nan 0.000 0.455 851 N N 4.784 123.149 118.700 -0.559 0.000 2.399 851 N HA 0.741 5.404 4.740 -0.129 0.000 0.280 851 N C -1.345 173.904 175.510 -0.435 0.000 1.008 851 N CA -0.403 52.471 53.050 -0.293 0.000 0.894 851 N CB 1.918 40.305 38.487 -0.168 0.000 1.273 851 N HN 0.798 nan 8.380 nan 0.000 0.486 856 K N 1.259 121.664 120.400 0.009 0.000 2.934 856 K HA 0.198 4.440 4.320 -0.129 0.000 0.210 856 K C 0.798 177.409 176.600 0.019 0.000 1.122 856 K CA -0.558 55.742 56.287 0.022 0.000 1.033 856 K CB 0.607 33.117 32.500 0.017 0.000 0.779 856 K HN 0.572 nan 8.250 nan 0.000 0.459 857 M N 1.319 120.931 119.600 0.021 0.000 2.249 857 M HA 0.203 4.605 4.480 -0.129 0.000 0.340 857 M C -2.517 173.833 176.300 0.084 0.000 1.166 857 M CA -1.427 53.893 55.300 0.033 0.000 1.115 857 M CB -0.810 31.823 32.600 0.055 0.000 1.606 857 M HN -0.120 nan 8.290 nan 0.000 0.448 858 P HA 0.183 nan 4.420 nan 0.000 0.276 858 P C 0.828 178.286 177.300 0.263 0.000 1.230 858 P CA -0.184 63.020 63.100 0.173 0.000 0.776 858 P CB 1.047 32.864 31.700 0.195 0.000 0.888 859 I N 2.426 123.101 120.570 0.175 0.000 2.614 859 I HA -0.198 3.894 4.170 -0.129 0.000 0.258 859 I C 1.651 177.823 176.117 0.092 0.000 1.189 859 I CA 1.195 62.548 61.300 0.088 0.000 1.462 859 I CB 0.086 38.084 38.000 -0.003 0.000 1.092 859 I HN 0.345 nan 8.210 nan 0.000 0.442 860 K N -0.148 120.372 120.400 0.200 0.000 2.439 860 K HA -0.115 4.127 4.320 -0.129 0.000 0.197 860 K C 1.137 177.763 176.600 0.044 0.000 1.041 860 K CA 0.789 57.124 56.287 0.081 0.000 0.970 860 K CB 0.057 32.557 32.500 -0.000 0.000 0.773 860 K HN 0.517 nan 8.250 nan 0.000 0.479 861 W N 1.240 122.618 121.300 0.130 0.000 2.870 861 W HA 0.220 4.800 4.660 -0.134 0.000 0.358 861 W C 0.301 176.926 176.519 0.177 0.000 1.043 861 W CA -0.439 57.022 57.345 0.194 0.000 1.692 861 W CB 0.364 29.922 29.460 0.164 0.000 1.100 861 W HN -0.015 nan 8.180 nan 0.000 0.557 862 M N 0.094 119.815 119.600 0.202 0.000 2.478 862 M HA 0.767 5.169 4.480 -0.129 0.000 0.327 862 M C 0.203 176.155 176.300 -0.580 0.000 1.187 862 M CA -0.417 54.875 55.300 -0.013 0.000 1.022 862 M CB 1.375 34.022 32.600 0.078 0.000 1.629 862 M HN -0.207 nan 8.290 nan 0.000 0.461 863 A N 2.295 124.672 122.820 -0.738 0.000 2.445 863 A HA 0.261 4.503 4.320 -0.129 0.000 0.242 863 A C 0.821 177.748 177.584 -1.095 0.000 1.075 863 A CA -0.643 50.548 52.037 -1.409 0.000 0.777 863 A CB 0.212 18.887 19.000 -0.542 0.000 1.013 863 A HN 1.039 nan 8.150 nan 0.000 0.493 864 L N 1.299 121.723 121.223 -1.332 0.000 2.051 864 L HA -0.221 4.041 4.340 -0.129 0.000 0.214 864 L C 2.624 179.194 176.870 -0.500 0.000 1.076 864 L CA 2.826 57.229 54.840 -0.728 0.000 0.758 864 L CB -0.545 41.273 42.059 -0.402 0.000 0.890 864 L HN 0.909 nan 8.230 nan 0.000 0.433 865 E N -1.488 118.531 120.200 -0.302 0.000 2.268 865 E HA -0.176 4.096 4.350 -0.129 0.000 0.195 865 E C 2.071 178.541 176.600 -0.217 0.000 0.995 865 E CA 1.480 57.830 56.400 -0.083 0.000 0.836 865 E CB -1.062 28.673 29.700 0.059 0.000 0.763 865 E HN 0.604 nan 8.360 nan 0.000 0.491 866 C N 1.024 120.062 119.300 -0.435 0.000 2.476 866 C HA 0.097 4.480 4.460 -0.129 0.000 0.278 866 C C 2.841 177.560 174.990 -0.452 0.000 1.274 866 C CA 0.218 58.844 59.018 -0.654 0.000 1.713 866 C CB -0.917 26.294 27.740 -0.882 0.000 2.039 866 C HN 0.377 nan 8.230 nan 0.000 0.484 867 I N 0.622 120.933 120.570 -0.430 0.000 2.113 867 I HA -0.327 3.765 4.170 -0.129 0.000 0.242 867 I C 2.365 178.269 176.117 -0.356 0.000 1.064 867 I CA 2.108 63.175 61.300 -0.389 0.000 1.320 867 I CB -0.668 37.013 38.000 -0.531 0.000 1.028 867 I HN 0.548 nan 8.210 nan 0.000 0.406 868 H N -1.815 117.014 119.070 -0.402 0.000 2.384 868 H HA -0.029 4.449 4.556 -0.129 0.000 0.300 868 H C 1.012 175.922 175.328 -0.697 0.000 1.057 868 H CA 1.188 56.852 56.048 -0.639 0.000 1.370 868 H CB 0.272 29.440 29.762 -0.990 0.000 1.417 868 H HN 0.329 nan 8.280 nan 0.000 0.527 869 Y N -1.200 119.086 120.300 -0.023 0.000 2.527 869 Y HA 0.278 4.749 4.550 -0.132 0.000 0.247 869 Y C 0.313 176.151 175.900 -0.103 0.000 1.138 869 Y CA -0.582 57.486 58.100 -0.053 0.000 1.228 869 Y CB 0.997 39.426 38.460 -0.052 0.000 1.252 869 Y HN -0.170 nan 8.280 nan 0.000 0.531 870 R N 1.456 121.901 120.500 -0.091 0.000 3.333 870 R HA -0.210 4.052 4.340 -0.129 0.000 0.256 870 R C -0.555 175.620 176.300 -0.209 0.000 1.010 870 R CA 0.412 56.413 56.100 -0.164 0.000 0.680 870 R CB -1.605 28.743 30.300 0.080 0.000 1.102 870 R HN 0.411 nan 8.270 nan 0.000 0.440 871 K N 0.891 121.092 120.400 -0.332 0.000 2.290 871 K HA 0.264 4.506 4.320 -0.129 0.000 0.250 871 K C -0.540 175.932 176.600 -0.214 0.000 1.092 871 K CA -0.162 56.037 56.287 -0.147 0.000 1.006 871 K CB 0.229 32.702 32.500 -0.044 0.000 1.549 871 K HN -0.072 nan 8.250 nan 0.000 0.436 872 F N 1.691 121.702 119.950 0.102 0.000 2.411 872 F HA 0.203 4.650 4.527 -0.133 0.000 0.355 872 F C 1.098 176.944 175.800 0.077 0.000 1.117 872 F CA -0.142 57.928 58.000 0.116 0.000 1.139 872 F CB 1.443 40.553 39.000 0.183 0.000 1.120 872 F HN 0.328 nan 8.300 nan 0.000 0.493 873 T N -1.722 112.952 114.554 0.200 0.000 2.838 873 T HA 0.282 4.555 4.350 -0.129 0.000 0.292 873 T C 0.800 175.556 174.700 0.093 0.000 1.113 873 T CA -0.778 61.358 62.100 0.059 0.000 1.008 873 T CB 1.202 70.106 68.868 0.060 0.000 1.259 873 T HN 0.524 nan 8.240 nan 0.000 0.520 874 H N 0.219 119.410 119.070 0.201 0.000 2.422 874 H HA -0.057 4.420 4.556 -0.131 0.000 0.298 874 H C 2.015 177.446 175.328 0.171 0.000 1.098 874 H CA 1.627 57.821 56.048 0.243 0.000 1.315 874 H CB 0.009 29.896 29.762 0.209 0.000 1.382 874 H HN 0.491 nan 8.280 nan 0.000 0.523 875 Q N 0.470 120.391 119.800 0.201 0.000 2.230 875 Q HA -0.057 4.206 4.340 -0.129 0.000 0.202 875 Q C 2.446 178.552 176.000 0.176 0.000 0.963 875 Q CA 1.142 57.012 55.803 0.111 0.000 0.866 875 Q CB -0.163 28.627 28.738 0.087 0.000 0.931 875 Q HN 0.576 nan 8.270 nan 0.000 0.452 876 S N 0.623 116.449 115.700 0.209 0.000 2.387 876 S HA -0.101 4.291 4.470 -0.129 0.000 0.226 876 S C 1.431 176.251 174.600 0.367 0.000 1.026 876 S CA 0.897 59.242 58.200 0.242 0.000 0.972 876 S CB -0.138 63.150 63.200 0.147 0.000 0.814 876 S HN 0.124 nan 8.310 nan 0.000 0.477 877 D N 1.826 122.468 120.400 0.403 0.000 2.123 877 D HA -0.064 4.498 4.640 -0.129 0.000 0.196 877 D C 2.051 178.702 176.300 0.584 0.000 0.992 877 D CA 0.952 55.265 54.000 0.522 0.000 0.833 877 D CB -0.601 40.573 40.800 0.623 0.000 0.954 877 D HN 0.292 nan 8.370 nan 0.000 0.455 878 V N 0.786 120.877 119.914 0.294 0.000 2.332 878 V HA -0.226 3.817 4.120 -0.129 0.000 0.248 878 V C 2.165 178.466 176.094 0.344 0.000 1.055 878 V CA 1.422 63.734 62.300 0.020 0.000 1.038 878 V CB -0.470 31.154 31.823 -0.331 0.000 0.651 878 V HN 0.401 nan 8.190 nan 0.000 0.450 879 W N 1.194 122.633 121.300 0.231 0.000 2.333 879 W HA -0.222 4.360 4.660 -0.129 0.000 0.316 879 W C 2.601 179.399 176.519 0.465 0.000 1.215 879 W CA 2.260 59.822 57.345 0.361 0.000 1.278 879 W CB -0.766 28.882 29.460 0.314 0.000 1.154 879 W HN 0.333 nan 8.180 nan 0.000 0.486 880 S N -0.090 116.094 115.700 0.806 0.000 2.383 880 S HA -0.291 4.101 4.470 -0.129 0.000 0.229 880 S C 1.525 176.486 174.600 0.602 0.000 1.030 880 S CA 1.784 60.400 58.200 0.693 0.000 1.002 880 S CB -1.172 62.355 63.200 0.544 0.000 0.829 880 S HN 0.450 nan 8.310 nan 0.000 0.467 881 Y N 2.485 123.049 120.300 0.441 0.000 2.128 881 Y HA -0.151 4.342 4.550 -0.095 0.000 0.284 881 Y C 2.411 178.490 175.900 0.298 0.000 1.154 881 Y CA 1.407 59.723 58.100 0.360 0.000 1.149 881 Y CB -1.050 37.689 38.460 0.466 0.000 0.976 881 Y HN 0.214 nan 8.280 nan 0.000 0.505 882 G N -0.109 108.919 108.800 0.380 0.000 2.529 882 G HA2 -0.329 3.553 3.960 -0.129 0.000 0.219 882 G HA3 -0.329 3.553 3.960 -0.129 0.000 0.219 882 G C 1.668 176.839 174.900 0.451 0.000 1.177 882 G CA 2.024 47.217 45.100 0.155 0.000 0.773 882 G HN 0.392 nan 8.290 nan 0.000 0.573 883 V N 0.708 120.972 119.914 0.583 0.000 2.358 883 V HA -0.167 3.876 4.120 -0.129 0.000 0.246 883 V C 3.118 179.431 176.094 0.364 0.000 1.047 883 V CA 2.304 64.810 62.300 0.344 0.000 1.035 883 V CB -0.999 30.845 31.823 0.034 0.000 0.658 883 V HN 0.409 nan 8.190 nan 0.000 0.452 884 T N 1.749 116.518 114.554 0.358 0.000 2.622 884 T HA -0.208 4.064 4.350 -0.129 0.000 0.266 884 T C 1.866 176.630 174.700 0.105 0.000 1.047 884 T CA 2.325 64.582 62.100 0.261 0.000 1.159 884 T CB -0.438 68.514 68.868 0.139 0.000 0.863 884 T HN 0.689 nan 8.240 nan 0.000 0.422 885 I N -1.535 118.984 120.570 -0.084 0.000 2.454 885 I HA -0.055 4.038 4.170 -0.129 0.000 0.254 885 I C 2.369 178.507 176.117 0.035 0.000 1.156 885 I CA 1.144 62.356 61.300 -0.148 0.000 1.433 885 I CB -0.571 37.185 38.000 -0.406 0.000 1.082 885 I HN 0.272 nan 8.210 nan 0.000 0.432 886 W N 2.545 123.849 121.300 0.007 0.000 2.374 886 W HA -0.124 4.454 4.660 -0.136 0.000 0.288 886 W C 2.237 178.756 176.519 0.000 0.000 1.218 886 W CA 1.684 59.060 57.345 0.053 0.000 1.245 886 W CB 0.035 29.598 29.460 0.172 0.000 1.126 886 W HN 0.145 nan 8.180 nan 0.000 0.545 887 E N 0.125 120.489 120.200 0.274 0.000 2.106 887 E HA -0.226 4.046 4.350 -0.129 0.000 0.192 887 E C 2.134 178.695 176.600 -0.065 0.000 0.984 887 E CA 1.565 58.050 56.400 0.142 0.000 0.806 887 E CB -0.493 29.384 29.700 0.295 0.000 0.750 887 E HN 0.387 nan 8.360 nan 0.000 0.458 888 L N 0.163 121.347 121.223 -0.065 0.000 2.023 888 L HA -0.130 4.132 4.340 -0.129 0.000 0.205 888 L C 2.412 179.060 176.870 -0.371 0.000 1.073 888 L CA 0.652 55.432 54.840 -0.101 0.000 0.745 888 L CB -0.424 41.645 42.059 0.016 0.000 0.900 888 L HN 0.188 nan 8.230 nan 0.000 0.435 889 M N -0.057 119.302 119.600 -0.401 0.000 2.446 889 M HA -0.079 4.324 4.480 -0.129 0.000 0.263 889 M C 1.931 177.790 176.300 -0.734 0.000 1.066 889 M CA 1.469 56.440 55.300 -0.548 0.000 1.087 889 M CB -1.576 30.824 32.600 -0.334 0.000 1.406 889 M HN 0.410 nan 8.290 nan 0.000 0.459 890 T N -4.340 109.798 114.554 -0.692 0.000 3.105 890 T HA 0.220 4.492 4.350 -0.129 0.000 0.253 890 T C 0.291 174.887 174.700 -0.174 0.000 1.047 890 T CA -0.492 61.294 62.100 -0.523 0.000 0.944 890 T CB -0.596 67.779 68.868 -0.821 0.000 1.016 890 T HN 0.199 nan 8.240 nan 0.000 0.544 891 F N 1.686 121.588 119.950 -0.080 0.000 3.039 891 F HA -0.020 4.433 4.527 -0.124 0.000 0.287 891 F C 1.293 177.142 175.800 0.081 0.000 0.956 891 F CA 0.771 58.785 58.000 0.024 0.000 0.971 891 F CB -2.243 36.763 39.000 0.009 0.000 0.943 891 F HN 0.658 nan 8.300 nan 0.000 0.766 892 G N -0.516 108.368 108.800 0.139 0.000 2.203 892 G HA2 0.156 4.038 3.960 -0.129 0.000 0.231 892 G HA3 0.156 4.038 3.960 -0.129 0.000 0.231 892 G C 0.536 175.509 174.900 0.121 0.000 1.058 892 G CA 0.006 45.201 45.100 0.158 0.000 0.781 892 G HN 1.425 nan 8.290 nan 0.000 0.496 893 G N -0.308 108.501 108.800 0.015 0.000 2.491 893 G HA2 0.466 4.348 3.960 -0.129 0.000 0.242 893 G HA3 0.466 4.348 3.960 -0.129 0.000 0.242 893 G C 0.189 175.233 174.900 0.240 0.000 1.266 893 G CA -0.359 44.755 45.100 0.023 0.000 0.844 893 G HN 0.426 nan 8.290 nan 0.000 0.571 894 K N 3.132 123.681 120.400 0.248 0.000 2.262 894 K HA 0.235 4.477 4.320 -0.129 0.000 0.282 894 K C -2.213 174.497 176.600 0.183 0.000 1.066 894 K CA -1.364 55.065 56.287 0.236 0.000 0.901 894 K CB 1.695 34.293 32.500 0.163 0.000 1.089 894 K HN 0.341 nan 8.250 nan 0.000 0.476 895 P HA -0.033 nan 4.420 nan 0.000 0.271 895 P C -0.933 176.138 177.300 -0.383 0.000 1.218 895 P CA -0.154 62.600 63.100 -0.576 0.000 0.780 895 P CB 0.082 31.141 31.700 -1.068 0.000 0.901 896 Y N -1.111 118.987 120.300 -0.337 0.000 2.993 896 Y HA -0.261 4.210 4.550 -0.131 0.000 0.206 896 Y C 0.488 176.331 175.900 -0.093 0.000 1.256 896 Y CA 0.153 58.130 58.100 -0.204 0.000 0.808 896 Y CB -2.507 35.811 38.460 -0.236 0.000 1.211 896 Y HN 0.350 nan 8.280 nan 0.000 0.417 897 D N 0.964 121.402 120.400 0.063 0.000 2.348 897 D HA 0.428 4.991 4.640 -0.129 0.000 0.253 897 D C 1.193 177.533 176.300 0.065 0.000 1.161 897 D CA 1.124 55.169 54.000 0.075 0.000 0.876 897 D CB 0.822 41.677 40.800 0.091 0.000 1.160 897 D HN 0.702 nan 8.370 nan 0.000 0.459 898 G N 3.250 112.086 108.800 0.059 0.000 2.179 898 G HA2 -0.258 3.624 3.960 -0.129 0.000 0.260 898 G HA3 -0.258 3.624 3.960 -0.129 0.000 0.260 898 G C 0.361 175.282 174.900 0.034 0.000 0.977 898 G CA 0.178 45.304 45.100 0.045 0.000 0.641 898 G HN 0.547 nan 8.290 nan 0.000 0.533 899 I N 2.453 123.044 120.570 0.035 0.000 2.315 899 I HA 0.346 4.438 4.170 -0.129 0.000 0.291 899 I C -1.869 174.246 176.117 -0.003 0.000 1.006 899 I CA -2.366 58.940 61.300 0.009 0.000 1.265 899 I CB 1.464 39.463 38.000 -0.002 0.000 1.387 899 I HN -0.153 nan 8.210 nan 0.000 0.475 900 P HA 0.002 nan 4.420 nan 0.000 0.265 900 P C 0.998 178.278 177.300 -0.033 0.000 1.193 900 P CA -0.095 62.999 63.100 -0.011 0.000 0.765 900 P CB 0.461 32.155 31.700 -0.011 0.000 0.823 901 T N 1.469 116.011 114.554 -0.020 0.000 2.721 901 T HA -0.308 3.965 4.350 -0.129 0.000 0.268 901 T C 1.740 176.405 174.700 -0.058 0.000 1.038 901 T CA 1.486 63.564 62.100 -0.036 0.000 1.145 901 T CB -0.575 68.291 68.868 -0.004 0.000 0.858 901 T HN 0.293 nan 8.240 nan 0.000 0.459 902 R N 1.849 122.324 120.500 -0.041 0.000 2.117 902 R HA -0.105 4.157 4.340 -0.129 0.000 0.243 902 R C 2.214 178.479 176.300 -0.060 0.000 1.143 902 R CA 1.995 58.069 56.100 -0.043 0.000 0.968 902 R CB -0.631 29.652 30.300 -0.028 0.000 0.863 902 R HN 0.632 nan 8.270 nan 0.000 0.444 903 E N -0.410 119.749 120.200 -0.068 0.000 2.435 903 E HA -0.030 4.243 4.350 -0.129 0.000 0.195 903 E C 1.472 177.997 176.600 -0.126 0.000 1.029 903 E CA 0.144 56.497 56.400 -0.079 0.000 0.865 903 E CB 0.141 29.802 29.700 -0.065 0.000 0.833 903 E HN 0.306 nan 8.360 nan 0.000 0.510 904 I N 1.106 121.575 120.570 -0.169 0.000 2.252 904 I HA -0.139 3.953 4.170 -0.129 0.000 0.245 904 I C -0.763 175.210 176.117 -0.241 0.000 1.102 904 I CA 1.017 62.153 61.300 -0.273 0.000 1.385 904 I CB -2.016 35.786 38.000 -0.331 0.000 1.064 904 I HN 0.023 nan 8.210 nan 0.000 0.414 905 P HA -0.112 nan 4.420 nan 0.000 0.217 905 P C 1.117 178.366 177.300 -0.085 0.000 1.150 905 P CA 1.435 64.434 63.100 -0.168 0.000 0.832 905 P CB 0.105 31.732 31.700 -0.122 0.000 0.787 906 D N -1.400 118.958 120.400 -0.070 0.000 2.137 906 D HA -0.057 4.505 4.640 -0.129 0.000 0.202 906 D C 1.853 178.124 176.300 -0.049 0.000 0.970 906 D CA 0.410 54.387 54.000 -0.038 0.000 0.837 906 D CB -0.736 40.043 40.800 -0.035 0.000 0.981 906 D HN -0.026 nan 8.370 nan 0.000 0.475 907 L N 0.121 121.291 121.223 -0.090 0.000 2.051 907 L HA -0.208 4.054 4.340 -0.129 0.000 0.214 907 L C 1.790 178.618 176.870 -0.070 0.000 1.076 907 L CA 1.353 56.136 54.840 -0.096 0.000 0.758 907 L CB -0.042 41.912 42.059 -0.176 0.000 0.890 907 L HN 0.118 nan 8.230 nan 0.000 0.433 908 L N -1.185 119.987 121.223 -0.086 0.000 2.307 908 L HA -0.069 4.193 4.340 -0.129 0.000 0.211 908 L C 2.388 179.283 176.870 0.043 0.000 1.099 908 L CA 0.188 55.018 54.840 -0.017 0.000 0.816 908 L CB -0.291 41.746 42.059 -0.036 0.000 0.952 908 L HN 0.201 nan 8.230 nan 0.000 0.455 909 E N 1.106 121.325 120.200 0.031 0.000 2.077 909 E HA -0.202 4.071 4.350 -0.129 0.000 0.193 909 E C 1.953 178.581 176.600 0.046 0.000 0.989 909 E CA 1.385 57.822 56.400 0.062 0.000 0.800 909 E CB 0.047 29.783 29.700 0.059 0.000 0.746 909 E HN 0.222 nan 8.360 nan 0.000 0.452 910 K N -1.592 118.824 120.400 0.026 0.000 2.442 910 K HA 0.032 4.274 4.320 -0.129 0.000 0.198 910 K C 1.051 177.672 176.600 0.035 0.000 1.042 910 K CA 0.657 56.958 56.287 0.024 0.000 0.958 910 K CB 0.125 32.631 32.500 0.010 0.000 0.766 910 K HN 0.312 nan 8.250 nan 0.000 0.474 911 G N 1.438 110.266 108.800 0.047 0.000 2.179 911 G HA2 -0.275 3.607 3.960 -0.129 0.000 0.220 911 G HA3 -0.275 3.607 3.960 -0.129 0.000 0.220 911 G C -0.210 174.722 174.900 0.054 0.000 0.990 911 G CA -0.140 44.996 45.100 0.060 0.000 0.646 911 G HN 0.382 nan 8.290 nan 0.000 0.517 912 E N 0.768 120.990 120.200 0.037 0.000 2.392 912 E HA 0.434 4.707 4.350 -0.129 0.000 0.264 912 E C 0.539 177.156 176.600 0.028 0.000 1.024 912 E CA -0.047 56.373 56.400 0.035 0.000 0.903 912 E CB 0.360 30.072 29.700 0.019 0.000 0.963 912 E HN 0.245 nan 8.360 nan 0.000 0.432 913 R N 2.513 123.028 120.500 0.026 0.000 2.905 913 R HA 0.419 4.682 4.340 -0.129 0.000 0.260 913 R C -0.581 175.625 176.300 -0.156 0.000 1.086 913 R CA -1.053 54.996 56.100 -0.085 0.000 0.978 913 R CB 0.417 30.724 30.300 0.011 0.000 1.215 913 R HN 0.538 nan 8.270 nan 0.000 0.480 914 L N 3.780 124.657 121.223 -0.577 0.000 2.485 914 L HA 0.129 4.392 4.340 -0.129 0.000 0.275 914 L C -1.548 175.336 176.870 0.023 0.000 1.207 914 L CA -1.106 53.328 54.840 -0.676 0.000 0.855 914 L CB 0.064 41.153 42.059 -1.617 0.000 1.114 914 L HN 0.249 nan 8.230 nan 0.000 0.485 915 P HA -0.035 nan 4.420 nan 0.000 0.273 915 P C -1.094 176.239 177.300 0.056 0.000 1.250 915 P CA -0.535 62.658 63.100 0.156 0.000 0.793 915 P CB 0.494 32.272 31.700 0.129 0.000 1.011 916 Q N 1.191 120.710 119.800 -0.468 0.000 2.307 916 Q HA 0.194 4.456 4.340 -0.129 0.000 0.261 916 Q C -2.013 173.831 176.000 -0.260 0.000 1.051 916 Q CA -1.684 53.632 55.803 -0.812 0.000 0.911 916 Q CB -0.267 27.955 28.738 -0.860 0.000 1.227 916 Q HN 0.252 nan 8.270 nan 0.000 0.418 917 P HA -0.003 nan 4.420 nan 0.000 0.266 917 P C -2.251 174.975 177.300 -0.124 0.000 1.195 917 P CA -0.945 62.041 63.100 -0.189 0.000 0.768 917 P CB 0.458 31.976 31.700 -0.304 0.000 0.838 918 P HA -0.148 nan 4.420 nan 0.000 0.219 918 P C 1.172 178.464 177.300 -0.015 0.000 1.146 918 P CA 1.171 64.250 63.100 -0.035 0.000 0.808 918 P CB -0.394 31.302 31.700 -0.007 0.000 0.779 919 I N -5.134 115.430 120.570 -0.011 0.000 3.251 919 I HA 0.073 4.165 4.170 -0.129 0.000 0.277 919 I C 0.256 176.377 176.117 0.007 0.000 1.268 919 I CA 0.211 61.520 61.300 0.015 0.000 1.449 919 I CB -0.737 37.293 38.000 0.051 0.000 1.083 919 I HN -0.247 nan 8.210 nan 0.000 0.464 920 C N 3.664 122.957 119.300 -0.012 0.000 2.482 920 C HA 0.347 4.730 4.460 -0.129 0.000 0.378 920 C C 1.445 176.466 174.990 0.051 0.000 1.284 920 C CA -0.379 58.658 59.018 0.031 0.000 1.826 920 C CB -0.301 27.464 27.740 0.041 0.000 2.473 920 C HN 0.578 nan 8.230 nan 0.000 0.562 921 T N 1.178 115.783 114.554 0.085 0.000 2.802 921 T HA 0.100 4.372 4.350 -0.129 0.000 0.305 921 T C 1.307 176.082 174.700 0.126 0.000 1.053 921 T CA -0.396 61.757 62.100 0.088 0.000 1.058 921 T CB 0.522 69.450 68.868 0.101 0.000 0.988 921 T HN 0.614 nan 8.240 nan 0.000 0.539 922 I N 0.375 121.014 120.570 0.114 0.000 2.361 922 I HA -0.183 3.909 4.170 -0.129 0.000 0.251 922 I C 1.945 178.139 176.117 0.127 0.000 1.133 922 I CA 1.596 62.984 61.300 0.145 0.000 1.413 922 I CB -0.241 37.824 38.000 0.108 0.000 1.073 922 I HN 0.698 nan 8.210 nan 0.000 0.424 923 D N 0.112 120.584 120.400 0.120 0.000 2.116 923 D HA -0.187 4.375 4.640 -0.129 0.000 0.193 923 D C 2.229 178.556 176.300 0.045 0.000 0.998 923 D CA 1.699 55.756 54.000 0.096 0.000 0.836 923 D CB -0.057 40.878 40.800 0.225 0.000 0.951 923 D HN 0.304 nan 8.370 nan 0.000 0.449 924 V N 0.308 120.294 119.914 0.120 0.000 2.407 924 V HA -0.209 3.834 4.120 -0.129 0.000 0.245 924 V C 2.160 178.345 176.094 0.152 0.000 1.041 924 V CA 1.100 63.477 62.300 0.128 0.000 1.040 924 V CB -0.630 31.314 31.823 0.202 0.000 0.671 924 V HN 0.225 nan 8.190 nan 0.000 0.455 925 Y N -0.220 120.099 120.300 0.033 0.000 2.200 925 Y HA -0.318 4.161 4.550 -0.119 0.000 0.290 925 Y C 2.595 178.462 175.900 -0.055 0.000 1.137 925 Y CA 1.934 60.046 58.100 0.021 0.000 1.163 925 Y CB -0.026 38.470 38.460 0.060 0.000 0.988 925 Y HN 0.259 nan 8.280 nan 0.000 0.518 926 M N 0.012 119.544 119.600 -0.113 0.000 2.082 926 M HA -0.235 4.168 4.480 -0.129 0.000 0.258 926 M C 1.924 178.054 176.300 -0.283 0.000 1.069 926 M CA 1.746 56.910 55.300 -0.226 0.000 1.102 926 M CB -0.876 31.658 32.600 -0.111 0.000 1.336 926 M HN 0.178 nan 8.290 nan 0.000 0.404 927 V N 0.131 119.913 119.914 -0.220 0.000 2.287 927 V HA -0.358 3.685 4.120 -0.129 0.000 0.248 927 V C 2.404 178.307 176.094 -0.318 0.000 1.053 927 V CA 2.330 64.490 62.300 -0.233 0.000 1.027 927 V CB -0.732 30.958 31.823 -0.222 0.000 0.646 927 V HN 0.568 nan 8.190 nan 0.000 0.447 928 M N -0.669 118.699 119.600 -0.387 0.000 2.108 928 M HA -0.163 4.239 4.480 -0.129 0.000 0.261 928 M C 2.153 177.575 176.300 -1.463 0.000 1.066 928 M CA 1.679 56.481 55.300 -0.829 0.000 1.107 928 M CB -0.556 31.688 32.600 -0.593 0.000 1.356 928 M HN 0.240 nan 8.290 nan 0.000 0.406 929 V N 0.172 119.482 119.914 -1.007 0.000 2.626 929 V HA -0.217 3.826 4.120 -0.129 0.000 0.252 929 V C 2.119 177.913 176.094 -0.500 0.000 1.067 929 V CA 1.567 63.438 62.300 -0.715 0.000 1.081 929 V CB -0.681 30.809 31.823 -0.555 0.000 0.686 929 V HN 0.429 nan 8.190 nan 0.000 0.468 930 K N -0.638 119.495 120.400 -0.444 0.000 2.148 930 K HA -0.135 4.108 4.320 -0.129 0.000 0.204 930 K C 2.094 178.514 176.600 -0.300 0.000 1.050 930 K CA 1.594 57.705 56.287 -0.293 0.000 0.942 930 K CB -0.323 32.038 32.500 -0.233 0.000 0.724 930 K HN 0.481 nan 8.250 nan 0.000 0.446 931 C N -0.290 118.727 119.300 -0.472 0.000 2.448 931 C HA -0.038 4.345 4.460 -0.129 0.000 0.280 931 C C 1.219 175.967 174.990 -0.403 0.000 1.398 931 C CA -0.112 58.663 59.018 -0.406 0.000 1.774 931 C CB -0.710 26.760 27.740 -0.450 0.000 1.888 931 C HN 0.571 nan 8.230 nan 0.000 0.519 932 W N 0.125 121.107 121.300 -0.531 0.000 3.223 932 W HA 0.439 5.043 4.660 -0.094 0.000 0.389 932 W C 0.381 176.628 176.519 -0.454 0.000 1.118 932 W CA -1.114 55.603 57.345 -1.046 0.000 1.902 932 W CB -1.259 27.475 29.460 -1.209 0.000 1.094 932 W HN 0.301 nan 8.180 nan 0.000 0.666 933 M N 0.562 120.158 119.600 -0.006 0.000 2.240 933 M HA 0.022 4.425 4.480 -0.129 0.000 0.333 933 M C 1.549 177.990 176.300 0.236 0.000 1.110 933 M CA -0.162 55.191 55.300 0.088 0.000 1.173 933 M CB 1.206 33.822 32.600 0.027 0.000 1.458 933 M HN -0.268 nan 8.290 nan 0.000 0.458 934 I N 0.453 121.147 120.570 0.207 0.000 2.179 934 I HA -0.173 3.920 4.170 -0.129 0.000 0.242 934 I C 1.011 177.229 176.117 0.168 0.000 1.088 934 I CA 1.400 62.831 61.300 0.218 0.000 1.357 934 I CB -0.968 37.128 38.000 0.159 0.000 1.051 934 I HN 0.672 nan 8.210 nan 0.000 0.409 935 D N 1.393 121.861 120.400 0.114 0.000 2.348 935 D HA 0.214 4.777 4.640 -0.129 0.000 0.259 935 D C 1.246 177.601 176.300 0.090 0.000 1.296 935 D CA 0.379 54.430 54.000 0.085 0.000 0.931 935 D CB 1.102 41.933 40.800 0.051 0.000 1.067 935 D HN 0.179 nan 8.370 nan 0.000 0.503 936 A N 4.459 127.341 122.820 0.103 0.000 1.903 936 A HA -0.245 3.997 4.320 -0.129 0.000 0.219 936 A C 1.855 179.476 177.584 0.063 0.000 1.191 936 A CA 1.553 53.652 52.037 0.104 0.000 0.638 936 A CB -0.286 18.772 19.000 0.096 0.000 0.823 936 A HN 0.607 nan 8.150 nan 0.000 0.451 937 D N -0.242 120.185 120.400 0.044 0.000 2.218 937 D HA -0.112 4.451 4.640 -0.129 0.000 0.204 937 D C 2.296 178.601 176.300 0.009 0.000 0.976 937 D CA 1.659 55.675 54.000 0.025 0.000 0.853 937 D CB -0.183 40.630 40.800 0.021 0.000 0.939 937 D HN 0.627 nan 8.370 nan 0.000 0.481 938 S N -0.258 115.448 115.700 0.011 0.000 2.527 938 S HA 0.029 4.421 4.470 -0.129 0.000 0.222 938 S C 1.033 175.619 174.600 -0.024 0.000 0.985 938 S CA -0.252 57.945 58.200 -0.006 0.000 0.921 938 S CB 0.173 63.372 63.200 -0.001 0.000 0.772 938 S HN 0.066 nan 8.310 nan 0.000 0.529 939 R N 2.746 123.236 120.500 -0.018 0.000 2.698 939 R HA 0.207 4.469 4.340 -0.129 0.000 0.266 939 R C -2.403 173.840 176.300 -0.095 0.000 1.026 939 R CA -1.322 54.747 56.100 -0.052 0.000 1.102 939 R CB -0.202 30.084 30.300 -0.023 0.000 0.978 939 R HN 0.291 nan 8.270 nan 0.000 0.436 940 P HA -0.013 nan 4.420 nan 0.000 0.269 940 P C -0.909 176.263 177.300 -0.213 0.000 1.215 940 P CA 0.231 63.241 63.100 -0.150 0.000 0.780 940 P CB 0.594 32.199 31.700 -0.158 0.000 0.898 941 K N 1.256 121.544 120.400 -0.187 0.000 2.087 941 K HA 0.245 4.488 4.320 -0.129 0.000 0.255 941 K C 1.306 177.757 176.600 -0.249 0.000 0.988 941 K CA -0.619 55.530 56.287 -0.230 0.000 0.915 941 K CB 0.115 32.553 32.500 -0.103 0.000 1.043 941 K HN 0.240 nan 8.250 nan 0.000 0.457 942 F N 1.368 121.255 119.950 -0.104 0.000 2.120 942 F HA -0.212 4.273 4.527 -0.070 0.000 0.300 942 F C 2.470 178.210 175.800 -0.100 0.000 1.095 942 F CA 1.548 59.456 58.000 -0.154 0.000 1.249 942 F CB -0.484 38.434 39.000 -0.136 0.000 0.995 942 F HN 0.634 nan 8.300 nan 0.000 0.480 943 K N 0.525 120.988 120.400 0.105 0.000 2.044 943 K HA -0.245 3.998 4.320 -0.129 0.000 0.210 943 K C 1.892 178.506 176.600 0.023 0.000 1.049 943 K CA 2.096 58.417 56.287 0.057 0.000 0.927 943 K CB -0.189 32.332 32.500 0.034 0.000 0.713 943 K HN 0.293 nan 8.250 nan 0.000 0.443 944 E N 0.313 120.504 120.200 -0.015 0.000 2.107 944 E HA -0.116 4.156 4.350 -0.129 0.000 0.191 944 E C 2.042 178.616 176.600 -0.043 0.000 0.982 944 E CA 0.993 57.369 56.400 -0.041 0.000 0.809 944 E CB 0.024 29.682 29.700 -0.070 0.000 0.756 944 E HN 0.272 nan 8.360 nan 0.000 0.459 945 L N 0.495 121.700 121.223 -0.031 0.000 2.093 945 L HA -0.143 4.119 4.340 -0.129 0.000 0.208 945 L C 2.517 179.492 176.870 0.176 0.000 1.085 945 L CA 0.923 55.786 54.840 0.039 0.000 0.755 945 L CB -0.403 41.649 42.059 -0.012 0.000 0.904 945 L HN 0.153 nan 8.230 nan 0.000 0.435 946 A N 0.126 123.022 122.820 0.128 0.000 1.877 946 A HA -0.187 4.056 4.320 -0.129 0.000 0.216 946 A C 2.527 180.172 177.584 0.100 0.000 1.186 946 A CA 1.815 53.934 52.037 0.138 0.000 0.620 946 A CB -0.747 18.311 19.000 0.097 0.000 0.822 946 A HN 0.391 nan 8.150 nan 0.000 0.443 947 A N -0.450 122.397 122.820 0.045 0.000 1.930 947 A HA -0.109 4.133 4.320 -0.129 0.000 0.217 947 A C 1.981 179.549 177.584 -0.025 0.000 1.175 947 A CA 2.113 54.157 52.037 0.011 0.000 0.627 947 A CB -0.414 18.582 19.000 -0.007 0.000 0.815 947 A HN 0.576 nan 8.150 nan 0.000 0.443 948 E N -0.636 119.520 120.200 -0.074 0.000 2.046 948 E HA -0.102 4.170 4.350 -0.129 0.000 0.190 948 E C 1.452 177.904 176.600 -0.246 0.000 0.982 948 E CA 1.305 57.582 56.400 -0.205 0.000 0.800 948 E CB -0.481 29.026 29.700 -0.322 0.000 0.756 948 E HN 0.511 nan 8.360 nan 0.000 0.449 949 F N 0.416 120.330 119.950 -0.060 0.000 2.365 949 F HA -0.005 4.445 4.527 -0.128 0.000 0.300 949 F C 2.514 178.274 175.800 -0.066 0.000 1.090 949 F CA 0.961 58.922 58.000 -0.065 0.000 1.408 949 F CB -0.361 38.644 39.000 0.009 0.000 1.060 949 F HN -0.001 nan 8.300 nan 0.000 0.534 950 S N -0.445 115.320 115.700 0.108 0.000 2.382 950 S HA -0.185 4.208 4.470 -0.129 0.000 0.228 950 S C 2.234 176.839 174.600 0.009 0.000 1.027 950 S CA 0.946 59.177 58.200 0.052 0.000 0.991 950 S CB -0.214 63.011 63.200 0.041 0.000 0.823 950 S HN 0.319 nan 8.310 nan 0.000 0.469 951 R N 0.554 121.032 120.500 -0.037 0.000 2.075 951 R HA 0.033 4.296 4.340 -0.129 0.000 0.232 951 R C 2.262 178.519 176.300 -0.071 0.000 1.126 951 R CA 1.272 57.339 56.100 -0.054 0.000 0.963 951 R CB -0.228 30.021 30.300 -0.085 0.000 0.858 951 R HN 0.387 nan 8.270 nan 0.000 0.435 952 M N -0.055 119.431 119.600 -0.190 0.000 2.132 952 M HA -0.065 4.338 4.480 -0.129 0.000 0.263 952 M C 2.442 178.755 176.300 0.022 0.000 1.065 952 M CA 1.585 56.709 55.300 -0.294 0.000 1.122 952 M CB -0.238 32.034 32.600 -0.547 0.000 1.365 952 M HN 0.265 nan 8.290 nan 0.000 0.411 953 A N 0.535 123.374 122.820 0.032 0.000 2.042 953 A HA -0.206 4.036 4.320 -0.129 0.000 0.222 953 A C 2.125 179.736 177.584 0.046 0.000 1.167 953 A CA 1.705 53.768 52.037 0.044 0.000 0.649 953 A CB -0.736 18.282 19.000 0.031 0.000 0.809 953 A HN 0.474 nan 8.150 nan 0.000 0.457 954 R N -1.366 119.166 120.500 0.054 0.000 2.193 954 R HA -0.027 4.236 4.340 -0.129 0.000 0.213 954 R C -0.214 176.127 176.300 0.068 0.000 1.055 954 R CA 1.062 57.192 56.100 0.051 0.000 0.995 954 R CB 0.115 30.440 30.300 0.042 0.000 0.893 954 R HN 0.416 nan 8.270 nan 0.000 0.459 955 D N -0.691 119.781 120.400 0.120 0.000 2.429 955 D HA 0.142 4.705 4.640 -0.129 0.000 0.255 955 D C -2.098 174.303 176.300 0.167 0.000 1.257 955 D CA -2.114 51.955 54.000 0.113 0.000 0.890 955 D CB 1.371 42.227 40.800 0.093 0.000 1.267 955 D HN -0.168 nan 8.370 nan 0.000 0.521 956 P HA -0.064 nan 4.420 nan 0.000 0.221 956 P C 0.882 178.243 177.300 0.103 0.000 1.150 956 P CA 0.809 63.988 63.100 0.132 0.000 0.800 956 P CB 0.658 32.389 31.700 0.052 0.000 0.787 957 Q N -1.370 118.450 119.800 0.033 0.000 2.384 957 Q HA 0.145 4.408 4.340 -0.129 0.000 0.207 957 Q C 2.185 178.150 176.000 -0.058 0.000 0.904 957 Q CA 0.121 55.923 55.803 -0.002 0.000 0.933 957 Q CB -0.390 28.342 28.738 -0.010 0.000 1.077 957 Q HN 0.050 nan 8.270 nan 0.000 0.522 958 R N -0.682 119.740 120.500 -0.129 0.000 2.170 958 R HA -0.168 4.094 4.340 -0.129 0.000 0.242 958 R C 0.496 176.495 176.300 -0.502 0.000 1.145 958 R CA 1.510 57.384 56.100 -0.377 0.000 0.984 958 R CB 0.171 30.102 30.300 -0.614 0.000 0.869 958 R HN 0.402 nan 8.270 nan 0.000 0.455 959 Y N -1.942 118.366 120.300 0.014 0.000 2.494 959 Y HA 0.282 4.762 4.550 -0.117 0.000 0.271 959 Y C 0.203 176.121 175.900 0.031 0.000 1.113 959 Y CA -0.415 57.700 58.100 0.025 0.000 1.240 959 Y CB 0.939 39.421 38.460 0.036 0.000 1.268 959 Y HN -0.182 nan 8.280 nan 0.000 0.510 960 L N 0.859 122.168 121.223 0.144 0.000 2.386 960 L HA 0.593 4.856 4.340 -0.129 0.000 0.271 960 L C -1.114 175.785 176.870 0.047 0.000 0.993 960 L CA -1.047 53.842 54.840 0.082 0.000 0.819 960 L CB 2.586 44.684 42.059 0.064 0.000 1.294 960 L HN -0.354 nan 8.230 nan 0.000 0.414 961 V N 4.663 124.600 119.914 0.039 0.000 2.257 961 V HA 0.429 4.472 4.120 -0.129 0.000 0.269 961 V C -0.023 176.097 176.094 0.043 0.000 1.040 961 V CA -0.115 62.200 62.300 0.026 0.000 0.813 961 V CB 0.904 32.734 31.823 0.012 0.000 1.065 961 V HN 0.485 nan 8.190 nan 0.000 0.457 962 I N 3.146 123.744 120.570 0.047 0.000 2.433 962 I HA 0.393 4.485 4.170 -0.129 0.000 0.292 962 I C 0.370 176.500 176.117 0.022 0.000 1.001 962 I CA -0.639 60.699 61.300 0.063 0.000 1.119 962 I CB 1.868 39.933 38.000 0.108 0.000 1.289 962 I HN 0.527 nan 8.210 nan 0.000 0.438 963 Q N 4.891 124.694 119.800 0.005 0.000 2.264 963 Q HA 0.094 4.357 4.340 -0.129 0.000 0.296 963 Q C 0.872 176.859 176.000 -0.023 0.000 1.103 963 Q CA 1.194 56.987 55.803 -0.016 0.000 0.967 963 Q CB 0.281 29.000 28.738 -0.032 0.000 1.090 963 Q HN 1.046 nan 8.270 nan 0.000 0.379 964 G N 3.814 112.603 108.800 -0.018 0.000 2.140 964 G HA2 -0.247 3.636 3.960 -0.129 0.000 0.211 964 G HA3 -0.247 3.636 3.960 -0.129 0.000 0.211 964 G C -0.677 174.214 174.900 -0.016 0.000 1.013 964 G CA 0.074 45.162 45.100 -0.020 0.000 0.705 964 G HN 0.774 nan 8.290 nan 0.000 0.508 965 D N -0.049 120.345 120.400 -0.010 0.000 2.549 965 D HA 0.617 5.180 4.640 -0.129 0.000 0.251 965 D C -0.513 175.782 176.300 -0.008 0.000 1.153 965 D CA -0.318 53.677 54.000 -0.008 0.000 0.861 965 D CB 1.453 42.254 40.800 0.001 0.000 1.207 965 D HN 0.029 nan 8.370 nan 0.000 0.543 966 D N 0.000 120.394 120.400 -0.010 0.000 6.856 966 D HA 0.000 4.563 4.640 -0.129 0.000 0.175 966 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 966 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 966 D HN 0.000 nan 8.370 nan 0.000 0.683