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 2jd4_1_A DATA FIRST_RESID 2678 DATA SEQUENCE APLAQPELcA VDTAPGYVAG AHQFGLSQNS HLVLPLQQSD VRKRLQVQLS DATA SEQUENCE IRTFASSGLI YYVAHQNQMD YATLQLQEGR LHFMFDLGKG RTKVSHPALL DATA SEQUENCE SDGKWHTVKT EYIKRKAFMT VDGQESPSVT VVGKATTLDV ERKLYLGGLP DATA SEQUENCE SHYRARNIGT ITHSIPAcIG EIMVNGQQLD KDRPLSASAV DRcYVVAQEG DATA SEQUENCE TFFEGSGYAA LVKEGYKVRL DLQITLEFRT TSKNGVLLGI SSAKVDAIGL DATA SEQUENCE EIVDGKVLFH VNNGAGRITA TYQPRAARAL cDGKWHTLQA HKSKHRIVLT DATA SEQUENCE VDGNSVRAEX XXXHSTSADT NDPIYVGGYP AHIKQNSLSS RASFRGcVRN DATA SEQUENCE LRLSXXXQVQ SLDLSRAFDL QGVFPHScPG PEP 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 2678 A HA 0.000 nan 4.320 nan 0.000 0.244 2678 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2678 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2678 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2679 P HA 0.483 nan 4.420 nan 0.000 0.275 2679 P C 0.560 177.858 177.300 -0.003 0.000 1.228 2679 P CA -0.491 62.607 63.100 -0.004 0.000 0.786 2679 P CB 0.998 32.696 31.700 -0.004 0.000 0.927 2680 L N 0.120 121.340 121.223 -0.004 0.000 2.492 2680 L HA 0.190 4.522 4.340 -0.013 0.000 0.223 2680 L C 1.161 178.028 176.870 -0.004 0.000 1.132 2680 L CA 0.451 55.289 54.840 -0.004 0.000 0.850 2680 L CB -0.294 41.763 42.059 -0.004 0.000 0.966 2680 L HN 0.512 nan 8.230 nan 0.000 0.454 2681 A N -0.229 122.589 122.820 -0.004 0.000 2.498 2681 A HA 0.515 4.827 4.320 -0.013 0.000 0.298 2681 A C -0.755 176.827 177.584 -0.004 0.000 1.075 2681 A CA -0.676 51.358 52.037 -0.004 0.000 0.714 2681 A CB 0.895 19.892 19.000 -0.005 0.000 1.299 2681 A HN 0.210 nan 8.150 nan 0.000 0.407 2682 Q N 1.904 121.702 119.800 -0.003 0.000 2.315 2682 Q HA 0.325 4.657 4.340 -0.013 0.000 0.289 2682 Q C -1.997 174.001 176.000 -0.004 0.000 1.044 2682 Q CA -0.944 54.857 55.803 -0.003 0.000 0.920 2682 Q CB -0.303 28.433 28.738 -0.003 0.000 1.214 2682 Q HN 0.460 nan 8.270 nan 0.000 0.392 2683 P HA -0.058 nan 4.420 nan 0.000 0.266 2683 P C -0.913 176.385 177.300 -0.004 0.000 1.195 2683 P CA 0.317 63.415 63.100 -0.004 0.000 0.768 2683 P CB 0.559 32.257 31.700 -0.004 0.000 0.838 2684 E N 2.071 122.269 120.200 -0.004 0.000 2.105 2684 E HA 0.212 4.554 4.350 -0.013 0.000 0.285 2684 E C 0.062 176.661 176.600 -0.002 0.000 1.055 2684 E CA -0.496 55.902 56.400 -0.003 0.000 0.843 2684 E CB 0.381 30.079 29.700 -0.003 0.000 1.067 2684 E HN 0.390 nan 8.360 nan 0.000 0.398 2685 L N 2.588 123.809 121.223 -0.002 0.000 2.467 2685 L HA 0.081 4.413 4.340 -0.013 0.000 0.270 2685 L C 0.304 177.173 176.870 -0.001 0.000 1.205 2685 L CA -0.396 54.442 54.840 -0.003 0.000 0.828 2685 L CB 0.399 42.456 42.059 -0.004 0.000 1.101 2685 L HN 0.597 nan 8.230 nan 0.000 0.479 2686 c N 1.374 119.972 118.600 -0.003 0.000 2.325 2686 c HA 0.654 5.216 4.570 -0.013 0.000 0.370 2686 c C 0.988 175.075 174.090 -0.005 0.000 1.217 2686 c CA -0.841 55.487 56.329 -0.001 0.000 2.254 2686 c CB 1.167 43.675 42.510 -0.003 0.000 2.282 2686 c HN 0.920 nan 8.230 nan 0.000 0.564 2687 A N 0.886 123.703 122.820 -0.005 0.000 2.409 2687 A HA 0.491 4.803 4.320 -0.013 0.000 0.246 2687 A C -0.411 177.159 177.584 -0.023 0.000 1.099 2687 A CA 0.066 52.094 52.037 -0.014 0.000 0.789 2687 A CB -0.006 18.984 19.000 -0.018 0.000 1.053 2687 A HN 0.733 nan 8.150 nan 0.000 0.503 2688 V N 1.057 120.953 119.914 -0.029 0.000 2.555 2688 V HA 0.291 4.403 4.120 -0.013 0.000 0.302 2688 V C -0.769 175.296 176.094 -0.048 0.000 1.038 2688 V CA -0.579 61.701 62.300 -0.033 0.000 0.887 2688 V CB 1.744 33.550 31.823 -0.027 0.000 0.991 2688 V HN 0.912 nan 8.190 nan 0.000 0.434 2689 D N 2.055 122.423 120.400 -0.054 0.000 2.264 2689 D HA 0.428 5.060 4.640 -0.013 0.000 0.250 2689 D C -0.101 176.149 176.300 -0.082 0.000 1.113 2689 D CA 0.269 54.222 54.000 -0.078 0.000 0.871 2689 D CB 1.208 41.960 40.800 -0.080 0.000 1.167 2689 D HN 0.540 nan 8.370 nan 0.000 0.447 2690 T N 2.191 116.686 114.554 -0.098 0.000 2.832 2690 T HA 0.500 4.842 4.350 -0.013 0.000 0.313 2690 T C 0.111 174.730 174.700 -0.134 0.000 1.035 2690 T CA -0.701 61.343 62.100 -0.094 0.000 0.950 2690 T CB 0.828 69.652 68.868 -0.075 0.000 0.984 2690 T HN 0.407 nan 8.240 nan 0.000 0.486 2691 A N 5.334 128.073 122.820 -0.134 0.000 2.561 2691 A HA 0.295 4.607 4.320 -0.013 0.000 0.251 2691 A C -0.947 176.537 177.584 -0.167 0.000 1.062 2691 A CA -0.779 51.151 52.037 -0.179 0.000 0.761 2691 A CB -0.080 18.842 19.000 -0.130 0.000 0.986 2691 A HN 0.555 nan 8.150 nan 0.000 0.510 2692 P HA 0.224 nan 4.420 nan 0.000 0.227 2692 P C 0.857 178.075 177.300 -0.136 0.000 1.161 2692 P CA 1.268 64.279 63.100 -0.150 0.000 0.788 2692 P CB 0.064 31.673 31.700 -0.153 0.000 0.822 2693 G N -1.083 107.581 108.800 -0.226 0.000 2.757 2693 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.638 2693 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.638 2693 G C -1.260 173.416 174.900 -0.373 0.000 1.344 2693 G CA -0.930 44.026 45.100 -0.241 0.000 0.855 2693 G HN 0.089 nan 8.290 nan 0.000 0.537 2694 Y N -1.524 118.782 120.300 0.011 0.000 2.509 2694 Y HA 0.570 5.113 4.550 -0.013 0.000 0.341 2694 Y C 0.877 176.766 175.900 -0.018 0.000 1.038 2694 Y CA -0.969 57.116 58.100 -0.025 0.000 1.089 2694 Y CB 2.118 40.524 38.460 -0.091 0.000 1.241 2694 Y HN 0.460 nan 8.280 nan 0.000 0.468 2695 V N 2.717 122.727 119.914 0.160 0.000 2.488 2695 V HA 0.437 4.549 4.120 -0.013 0.000 0.277 2695 V C 0.327 176.435 176.094 0.023 0.000 1.046 2695 V CA -0.841 61.512 62.300 0.088 0.000 0.986 2695 V CB 0.530 32.434 31.823 0.137 0.000 0.989 2695 V HN 0.873 nan 8.190 nan 0.000 0.475 2696 A N 3.999 126.811 122.820 -0.012 0.000 2.388 2696 A HA 0.582 4.894 4.320 -0.013 0.000 0.257 2696 A C 1.322 178.857 177.584 -0.082 0.000 1.095 2696 A CA 0.335 52.343 52.037 -0.050 0.000 0.791 2696 A CB -0.012 18.964 19.000 -0.040 0.000 1.029 2696 A HN 2.153 nan 8.150 nan 0.000 0.489 2697 G N 0.140 108.870 108.800 -0.117 0.000 2.273 2697 G HA2 0.240 4.192 3.960 -0.013 0.000 0.280 2697 G HA3 0.240 4.192 3.960 -0.013 0.000 0.280 2697 G C 0.257 175.081 174.900 -0.126 0.000 1.047 2697 G CA 0.668 45.699 45.100 -0.115 0.000 0.869 2697 G HN 2.266 nan 8.290 nan 0.000 0.502 2698 A N 0.038 122.721 122.820 -0.228 0.000 2.498 2698 A HA 0.884 5.196 4.320 -0.013 0.000 0.298 2698 A C -0.555 176.811 177.584 -0.363 0.000 1.075 2698 A CA -0.720 51.253 52.037 -0.108 0.000 0.714 2698 A CB 1.359 20.408 19.000 0.081 0.000 1.299 2698 A HN 0.535 nan 8.150 nan 0.000 0.407 2699 H N 0.664 119.767 119.070 0.054 0.000 2.637 2699 H HA 0.471 5.018 4.556 -0.015 0.000 0.363 2699 H C -1.069 174.120 175.328 -0.231 0.000 1.131 2699 H CA -0.412 55.535 56.048 -0.168 0.000 1.183 2699 H CB 2.180 31.750 29.762 -0.320 0.000 1.637 2699 H HN 0.704 nan 8.280 nan 0.000 0.531 2700 Q N 2.293 121.960 119.800 -0.221 0.000 2.290 2700 Q HA 0.374 4.706 4.340 -0.013 0.000 0.259 2700 Q C -1.537 174.282 176.000 -0.302 0.000 0.941 2700 Q CA -0.247 55.484 55.803 -0.119 0.000 0.912 2700 Q CB 0.479 29.195 28.738 -0.037 0.000 1.244 2700 Q HN 0.349 nan 8.270 nan 0.000 0.441 2701 F N 0.943 120.970 119.950 0.128 0.000 2.611 2701 F HA 0.661 5.180 4.527 -0.013 0.000 0.374 2701 F C 1.560 177.441 175.800 0.134 0.000 1.110 2701 F CA -0.212 57.861 58.000 0.122 0.000 1.090 2701 F CB 1.415 40.481 39.000 0.110 0.000 1.388 2701 F HN 0.676 nan 8.300 nan 0.000 0.501 2702 G N -0.030 108.983 108.800 0.355 0.000 2.184 2702 G HA2 -0.281 3.672 3.960 -0.013 0.000 0.264 2702 G HA3 -0.281 3.672 3.960 -0.013 0.000 0.264 2702 G C 0.845 175.912 174.900 0.280 0.000 0.975 2702 G CA 0.531 45.798 45.100 0.278 0.000 0.642 2702 G HN 0.537 nan 8.290 nan 0.000 0.536 2703 L N 0.620 121.974 121.223 0.219 0.000 2.141 2703 L HA 0.162 4.494 4.340 -0.013 0.000 0.209 2703 L C 1.891 178.830 176.870 0.115 0.000 1.094 2703 L CA 1.572 56.509 54.840 0.162 0.000 0.763 2703 L CB -0.330 41.802 42.059 0.122 0.000 0.908 2703 L HN 0.629 nan 8.230 nan 0.000 0.437 2704 S N -2.788 112.992 115.700 0.133 0.000 2.667 2704 S HA 0.243 4.706 4.470 -0.013 0.000 0.292 2704 S C 0.367 175.055 174.600 0.147 0.000 1.126 2704 S CA -0.876 57.388 58.200 0.108 0.000 0.881 2704 S CB 1.649 64.900 63.200 0.085 0.000 1.132 2704 S HN 0.042 nan 8.310 nan 0.000 0.492 2705 Q N 0.481 120.356 119.800 0.126 0.000 2.437 2705 Q HA 0.060 4.392 4.340 -0.013 0.000 0.210 2705 Q C 0.068 176.150 176.000 0.137 0.000 0.972 2705 Q CA 0.771 56.659 55.803 0.142 0.000 0.903 2705 Q CB -0.255 28.546 28.738 0.105 0.000 0.967 2705 Q HN 0.597 nan 8.270 nan 0.000 0.486 2706 N N 0.336 119.119 118.700 0.138 0.000 2.351 2706 N HA 0.097 4.829 4.740 -0.013 0.000 0.254 2706 N C -0.801 174.885 175.510 0.294 0.000 1.241 2706 N CA 0.024 53.165 53.050 0.152 0.000 0.883 2706 N CB 1.081 39.627 38.487 0.099 0.000 1.202 2706 N HN -0.077 nan 8.380 nan 0.000 0.512 2707 S N 2.020 117.887 115.700 0.279 0.000 2.533 2707 S HA 0.121 4.583 4.470 -0.013 0.000 0.282 2707 S C 0.070 174.965 174.600 0.492 0.000 1.304 2707 S CA 0.007 58.401 58.200 0.323 0.000 1.063 2707 S CB 0.290 63.668 63.200 0.295 0.000 0.881 2707 S HN 0.479 nan 8.310 nan 0.000 0.493 2708 H N 0.508 119.771 119.070 0.322 0.000 2.904 2708 H HA 0.488 5.038 4.556 -0.011 0.000 0.290 2708 H C -2.150 173.354 175.328 0.292 0.000 1.437 2708 H CA -1.107 55.140 56.048 0.332 0.000 1.147 2708 H CB 0.169 30.033 29.762 0.170 0.000 1.824 2708 H HN 0.475 nan 8.280 nan 0.000 0.505 2709 L N 1.390 122.716 121.223 0.172 0.000 2.386 2709 L HA 0.519 4.851 4.340 -0.013 0.000 0.271 2709 L C -0.596 176.319 176.870 0.075 0.000 0.993 2709 L CA -1.332 53.517 54.840 0.016 0.000 0.819 2709 L CB 2.466 44.550 42.059 0.042 0.000 1.294 2709 L HN 0.346 nan 8.230 nan 0.000 0.414 2710 V N 4.537 124.447 119.914 -0.006 0.000 2.334 2710 V HA 0.421 4.533 4.120 -0.013 0.000 0.281 2710 V C -0.037 175.972 176.094 -0.142 0.000 1.016 2710 V CA -0.332 61.887 62.300 -0.135 0.000 0.832 2710 V CB 1.507 33.254 31.823 -0.127 0.000 0.999 2710 V HN 0.479 nan 8.190 nan 0.000 0.439 2711 L N 7.268 128.393 121.223 -0.164 0.000 2.317 2711 L HA 0.568 4.900 4.340 -0.013 0.000 0.281 2711 L C -2.484 174.309 176.870 -0.128 0.000 1.024 2711 L CA -1.973 52.796 54.840 -0.118 0.000 0.810 2711 L CB 2.213 44.219 42.059 -0.089 0.000 1.240 2711 L HN 0.383 nan 8.230 nan 0.000 0.427 2712 P HA 0.252 nan 4.420 nan 0.000 0.275 2712 P C -1.030 176.225 177.300 -0.075 0.000 1.227 2712 P CA -0.155 62.896 63.100 -0.082 0.000 0.781 2712 P CB 0.708 32.373 31.700 -0.058 0.000 0.906 2713 L N 3.379 124.559 121.223 -0.071 0.000 2.316 2713 L HA 0.307 4.639 4.340 -0.013 0.000 0.280 2713 L C 0.905 177.745 176.870 -0.049 0.000 1.006 2713 L CA -0.194 54.608 54.840 -0.064 0.000 0.836 2713 L CB 1.542 43.561 42.059 -0.068 0.000 1.221 2713 L HN 0.336 nan 8.230 nan 0.000 0.418 2714 Q N 0.812 120.586 119.800 -0.043 0.000 2.548 2714 Q HA -0.032 4.300 4.340 -0.013 0.000 0.230 2714 Q C 1.570 177.551 176.000 -0.031 0.000 0.899 2714 Q CA 0.366 56.148 55.803 -0.034 0.000 0.936 2714 Q CB 0.318 29.038 28.738 -0.031 0.000 1.114 2714 Q HN 0.712 nan 8.270 nan 0.000 0.606 2715 Q N -0.310 119.470 119.800 -0.033 0.000 2.392 2715 Q HA 0.294 4.626 4.340 -0.013 0.000 0.203 2715 Q C -0.156 175.824 176.000 -0.033 0.000 0.917 2715 Q CA 0.097 55.882 55.803 -0.030 0.000 0.939 2715 Q CB 0.519 29.239 28.738 -0.030 0.000 1.063 2715 Q HN -0.077 nan 8.270 nan 0.000 0.516 2716 S N 1.897 117.574 115.700 -0.039 0.000 2.548 2716 S HA 0.126 4.589 4.470 -0.013 0.000 0.277 2716 S C -0.657 173.923 174.600 -0.033 0.000 1.315 2716 S CA -0.469 57.706 58.200 -0.042 0.000 1.050 2716 S CB 0.997 64.165 63.200 -0.053 0.000 0.918 2716 S HN 0.282 nan 8.310 nan 0.000 0.497 2717 D N 2.560 122.941 120.400 -0.032 0.000 2.464 2717 D HA 0.219 4.851 4.640 -0.013 0.000 0.243 2717 D C 0.665 176.952 176.300 -0.023 0.000 1.104 2717 D CA -0.667 53.320 54.000 -0.022 0.000 0.883 2717 D CB 0.887 41.674 40.800 -0.021 0.000 1.050 2717 D HN 0.312 nan 8.370 nan 0.000 0.524 2718 V N 2.108 122.017 119.914 -0.008 0.000 3.649 2718 V HA 0.177 4.289 4.120 -0.013 0.000 0.275 2718 V C 1.945 178.076 176.094 0.062 0.000 1.281 2718 V CA 0.190 62.497 62.300 0.011 0.000 1.143 2718 V CB -0.465 31.370 31.823 0.019 0.000 0.892 2718 V HN 0.267 nan 8.190 nan 0.000 0.441 2719 R N 0.760 121.289 120.500 0.048 0.000 2.096 2719 R HA -0.070 4.262 4.340 -0.013 0.000 0.240 2719 R C 1.803 178.181 176.300 0.130 0.000 1.139 2719 R CA 1.802 57.950 56.100 0.081 0.000 0.952 2719 R CB -0.212 30.116 30.300 0.046 0.000 0.854 2719 R HN 0.382 nan 8.270 nan 0.000 0.436 2720 K N -0.349 120.062 120.400 0.018 0.000 2.374 2720 K HA 0.167 4.479 4.320 -0.013 0.000 0.202 2720 K C -0.017 176.328 176.600 -0.426 0.000 1.040 2720 K CA 0.018 56.249 56.287 -0.093 0.000 1.085 2720 K CB 1.029 33.487 32.500 -0.071 0.000 0.873 2720 K HN 0.035 nan 8.250 nan 0.000 0.539 2721 R N 0.601 120.894 120.500 -0.344 0.000 2.560 2721 R HA 0.258 4.590 4.340 -0.013 0.000 0.267 2721 R C -2.110 174.074 176.300 -0.194 0.000 1.150 2721 R CA -0.563 55.273 56.100 -0.440 0.000 0.997 2721 R CB 0.920 31.061 30.300 -0.266 0.000 1.250 2721 R HN -0.032 nan 8.270 nan 0.000 0.433 2722 L N 3.749 124.887 121.223 -0.141 0.000 2.427 2722 L HA 0.428 4.760 4.340 -0.013 0.000 0.264 2722 L C -1.474 175.357 176.870 -0.065 0.000 0.989 2722 L CA 0.008 54.843 54.840 -0.009 0.000 0.865 2722 L CB 1.718 43.868 42.059 0.152 0.000 1.209 2722 L HN 0.719 nan 8.230 nan 0.000 0.430 2723 Q N 4.249 123.980 119.800 -0.114 0.000 2.341 2723 Q HA 0.683 5.015 4.340 -0.013 0.000 0.268 2723 Q C -1.908 173.996 176.000 -0.160 0.000 1.013 2723 Q CA -0.639 55.074 55.803 -0.150 0.000 0.798 2723 Q CB 1.950 30.613 28.738 -0.125 0.000 1.253 2723 Q HN 0.557 nan 8.270 nan 0.000 0.457 2724 V N 4.031 123.827 119.914 -0.197 0.000 2.495 2724 V HA 0.436 4.548 4.120 -0.013 0.000 0.298 2724 V C -0.644 175.366 176.094 -0.139 0.000 1.031 2724 V CA -0.676 61.500 62.300 -0.207 0.000 0.871 2724 V CB 1.744 33.361 31.823 -0.344 0.000 0.988 2724 V HN 0.794 nan 8.190 nan 0.000 0.432 2725 Q N 4.040 123.779 119.800 -0.101 0.000 2.337 2725 Q HA 0.816 5.148 4.340 -0.013 0.000 0.270 2725 Q C -1.715 174.268 176.000 -0.027 0.000 1.043 2725 Q CA -0.659 55.111 55.803 -0.055 0.000 0.794 2725 Q CB 2.280 30.992 28.738 -0.044 0.000 1.281 2725 Q HN 0.759 nan 8.270 nan 0.000 0.446 2726 L N 0.099 121.329 121.223 0.010 0.000 2.600 2726 L HA 0.788 5.120 4.340 -0.013 0.000 0.257 2726 L C -1.155 175.769 176.870 0.090 0.000 1.048 2726 L CA -0.765 54.104 54.840 0.049 0.000 0.869 2726 L CB 1.794 43.895 42.059 0.069 0.000 1.482 2726 L HN 0.506 nan 8.230 nan 0.000 0.408 2727 S N 0.367 116.154 115.700 0.144 0.000 2.482 2727 S HA 0.902 5.364 4.470 -0.013 0.000 0.303 2727 S C -0.648 174.190 174.600 0.397 0.000 1.091 2727 S CA -0.521 57.824 58.200 0.241 0.000 1.057 2727 S CB 1.515 64.810 63.200 0.159 0.000 1.031 2727 S HN 0.984 nan 8.310 nan 0.000 0.485 2728 I N 1.513 122.316 120.570 0.388 0.000 2.865 2728 I HA 0.639 4.801 4.170 -0.013 0.000 0.302 2728 I C -1.200 174.886 176.117 -0.051 0.000 1.140 2728 I CA -0.900 60.530 61.300 0.218 0.000 1.021 2728 I CB 1.973 40.047 38.000 0.124 0.000 1.233 2728 I HN 0.852 nan 8.210 nan 0.000 0.427 2729 R N 4.649 124.900 120.500 -0.416 0.000 2.515 2729 R HA 0.604 4.936 4.340 -0.013 0.000 0.291 2729 R C -1.796 174.243 176.300 -0.433 0.000 1.046 2729 R CA -0.180 55.495 56.100 -0.708 0.000 0.914 2729 R CB 2.034 31.375 30.300 -1.598 0.000 1.191 2729 R HN 0.806 nan 8.270 nan 0.000 0.435 2730 T N 2.301 116.624 114.554 -0.385 0.000 2.786 2730 T HA 0.476 4.818 4.350 -0.013 0.000 0.316 2730 T C -0.939 173.543 174.700 -0.364 0.000 1.503 2730 T CA -0.356 61.586 62.100 -0.263 0.000 1.019 2730 T CB 0.996 69.810 68.868 -0.089 0.000 1.415 2730 T HN 0.434 nan 8.240 nan 0.000 0.496 2731 F N 1.208 121.151 119.950 -0.012 0.000 2.728 2731 F HA 0.579 5.098 4.527 -0.014 0.000 0.314 2731 F C 1.429 177.225 175.800 -0.007 0.000 1.094 2731 F CA -0.277 57.722 58.000 -0.002 0.000 1.217 2731 F CB 0.505 39.514 39.000 0.015 0.000 1.056 2731 F HN 0.665 nan 8.300 nan 0.000 0.577 2732 A N 0.375 123.270 122.820 0.125 0.000 2.346 2732 A HA 0.356 4.668 4.320 -0.013 0.000 0.252 2732 A C 1.383 178.990 177.584 0.038 0.000 1.089 2732 A CA 0.493 52.556 52.037 0.043 0.000 0.797 2732 A CB 0.188 19.171 19.000 -0.029 0.000 1.047 2732 A HN 0.298 nan 8.150 nan 0.000 0.494 2733 S N -0.706 115.014 115.700 0.035 0.000 2.497 2733 S HA 0.275 4.737 4.470 -0.013 0.000 0.218 2733 S C 0.570 175.201 174.600 0.052 0.000 1.023 2733 S CA 0.675 58.901 58.200 0.043 0.000 0.913 2733 S CB -0.404 62.823 63.200 0.045 0.000 0.800 2733 S HN 1.864 nan 8.310 nan 0.000 0.505 2734 S N -0.927 114.814 115.700 0.068 0.000 2.570 2734 S HA 0.832 5.294 4.470 -0.013 0.000 0.270 2734 S C -0.408 174.217 174.600 0.042 0.000 1.149 2734 S CA -0.295 57.954 58.200 0.082 0.000 0.837 2734 S CB 1.350 64.645 63.200 0.159 0.000 1.124 2734 S HN 1.457 nan 8.310 nan 0.000 0.465 2735 G N 0.171 108.887 108.800 -0.141 0.000 2.358 2735 G HA2 0.387 4.339 3.960 -0.013 0.000 0.303 2735 G HA3 0.387 4.339 3.960 -0.013 0.000 0.303 2735 G C -1.999 172.750 174.900 -0.253 0.000 1.537 2735 G CA -0.817 44.085 45.100 -0.330 0.000 0.928 2735 G HN 1.215 nan 8.290 nan 0.000 0.656 2736 L N 1.503 122.557 121.223 -0.281 0.000 2.290 2736 L HA 0.614 4.946 4.340 -0.013 0.000 0.284 2736 L C 0.839 177.629 176.870 -0.134 0.000 1.078 2736 L CA -0.906 53.822 54.840 -0.187 0.000 0.815 2736 L CB 0.577 42.519 42.059 -0.195 0.000 1.162 2736 L HN 0.592 nan 8.230 nan 0.000 0.435 2737 I N 4.849 125.354 120.570 -0.108 0.000 2.729 2737 I HA 0.045 4.207 4.170 -0.013 0.000 0.256 2737 I C -0.432 175.701 176.117 0.027 0.000 1.115 2737 I CA 0.130 61.385 61.300 -0.074 0.000 1.446 2737 I CB 0.123 38.097 38.000 -0.042 0.000 1.176 2737 I HN 0.631 nan 8.210 nan 0.000 0.446 2738 Y N -0.856 119.454 120.300 0.017 0.000 2.581 2738 Y HA 0.654 5.197 4.550 -0.012 0.000 0.337 2738 Y C -1.642 174.382 175.900 0.208 0.000 1.108 2738 Y CA -2.216 55.930 58.100 0.076 0.000 1.033 2738 Y CB 0.759 39.245 38.460 0.043 0.000 1.318 2738 Y HN 0.025 nan 8.280 nan 0.000 0.459 2739 Y N 3.155 123.696 120.300 0.402 0.000 2.482 2739 Y HA 0.707 5.248 4.550 -0.014 0.000 0.334 2739 Y C -1.921 174.202 175.900 0.371 0.000 1.091 2739 Y CA -1.025 57.258 58.100 0.303 0.000 1.027 2739 Y CB 2.025 40.533 38.460 0.080 0.000 1.306 2739 Y HN 0.980 nan 8.280 nan 0.000 0.446 2740 V N 1.753 121.502 119.914 -0.275 0.000 2.888 2740 V HA 1.084 5.196 4.120 -0.013 0.000 0.309 2740 V C -1.077 174.742 176.094 -0.458 0.000 1.114 2740 V CA -0.317 61.852 62.300 -0.218 0.000 0.940 2740 V CB 1.060 32.882 31.823 -0.003 0.000 1.021 2740 V HN 1.507 nan 8.190 nan 0.000 0.426 2741 A N 1.747 124.425 122.820 -0.236 0.000 2.608 2741 A HA 0.704 5.016 4.320 -0.013 0.000 0.292 2741 A C -1.037 176.616 177.584 0.116 0.000 1.066 2741 A CA -0.632 51.375 52.037 -0.050 0.000 0.676 2741 A CB 1.335 20.300 19.000 -0.057 0.000 1.277 2741 A HN 1.402 nan 8.150 nan 0.000 0.413 2742 H N 0.234 119.361 119.070 0.096 0.000 2.671 2742 H HA 0.155 4.703 4.556 -0.013 0.000 0.372 2742 H C 1.206 176.618 175.328 0.139 0.000 1.227 2742 H CA 0.979 57.085 56.048 0.097 0.000 1.426 2742 H CB 1.474 31.284 29.762 0.080 0.000 1.480 2742 H HN 0.816 nan 8.280 nan 0.000 0.611 2743 Q N 2.373 122.149 119.800 -0.039 0.000 2.135 2743 Q HA -0.196 4.136 4.340 -0.013 0.000 0.204 2743 Q C 1.238 177.423 176.000 0.309 0.000 0.981 2743 Q CA 2.327 58.217 55.803 0.145 0.000 0.856 2743 Q CB -0.144 28.606 28.738 0.020 0.000 0.902 2743 Q HN 0.801 nan 8.270 nan 0.000 0.425 2744 N N -1.092 117.929 118.700 0.534 0.000 2.398 2744 N HA -0.033 4.699 4.740 -0.013 0.000 0.188 2744 N C -0.323 175.304 175.510 0.194 0.000 1.122 2744 N CA 0.572 53.778 53.050 0.258 0.000 0.866 2744 N CB 0.126 38.693 38.487 0.135 0.000 0.970 2744 N HN 0.299 nan 8.380 nan 0.000 0.462 2745 Q N -2.251 117.717 119.800 0.280 0.000 2.460 2745 Q HA -0.222 4.110 4.340 -0.013 0.000 0.248 2745 Q C 0.271 176.414 176.000 0.237 0.000 0.847 2745 Q CA 0.962 56.928 55.803 0.271 0.000 1.214 2745 Q CB -1.455 27.411 28.738 0.213 0.000 1.523 2745 Q HN 0.350 nan 8.270 nan 0.000 0.602 2746 M N 0.327 119.995 119.600 0.113 0.000 2.419 2746 M HA 0.034 4.506 4.480 -0.013 0.000 0.264 2746 M C -0.315 176.002 176.300 0.028 0.000 1.082 2746 M CA 1.419 56.742 55.300 0.037 0.000 1.119 2746 M CB 0.458 33.001 32.600 -0.095 0.000 1.398 2746 M HN 0.089 nan 8.290 nan 0.000 0.453 2747 D N -0.900 119.545 120.400 0.074 0.000 2.481 2747 D HA 0.558 5.190 4.640 -0.013 0.000 0.244 2747 D C -1.182 175.186 176.300 0.114 0.000 1.057 2747 D CA -0.157 53.844 54.000 0.003 0.000 0.848 2747 D CB 1.352 42.179 40.800 0.045 0.000 1.388 2747 D HN 0.124 nan 8.370 nan 0.000 0.475 2748 Y N -0.477 119.852 120.300 0.048 0.000 2.741 2748 Y HA 0.789 5.331 4.550 -0.014 0.000 0.339 2748 Y C -2.078 173.861 175.900 0.064 0.000 1.226 2748 Y CA -1.606 56.498 58.100 0.007 0.000 1.072 2748 Y CB 0.677 39.165 38.460 0.047 0.000 1.331 2748 Y HN 0.462 nan 8.280 nan 0.000 0.453 2749 A N 1.181 124.217 122.820 0.360 0.000 2.517 2749 A HA 0.756 5.068 4.320 -0.013 0.000 0.297 2749 A C -1.170 176.667 177.584 0.422 0.000 1.050 2749 A CA -0.093 52.194 52.037 0.416 0.000 0.694 2749 A CB 1.704 20.925 19.000 0.369 0.000 1.277 2749 A HN 1.326 nan 8.150 nan 0.000 0.400 2750 T N 0.798 115.571 114.554 0.366 0.000 2.853 2750 T HA 0.609 4.951 4.350 -0.013 0.000 0.311 2750 T C -2.167 172.482 174.700 -0.085 0.000 1.307 2750 T CA -0.309 61.854 62.100 0.105 0.000 1.019 2750 T CB 1.259 70.258 68.868 0.219 0.000 1.264 2750 T HN 1.586 nan 8.240 nan 0.000 0.497 2751 L N 3.440 124.379 121.223 -0.474 0.000 2.372 2751 L HA 0.694 5.026 4.340 -0.013 0.000 0.274 2751 L C -0.946 175.818 176.870 -0.178 0.000 0.988 2751 L CA 0.016 54.662 54.840 -0.323 0.000 0.833 2751 L CB 1.620 43.312 42.059 -0.612 0.000 1.236 2751 L HN 0.758 nan 8.230 nan 0.000 0.410 2752 Q N 3.469 123.246 119.800 -0.040 0.000 2.413 2752 Q HA 0.623 4.955 4.340 -0.013 0.000 0.276 2752 Q C -1.651 174.371 176.000 0.036 0.000 1.099 2752 Q CA -0.935 54.849 55.803 -0.031 0.000 0.814 2752 Q CB 3.107 31.824 28.738 -0.034 0.000 1.379 2752 Q HN 0.622 nan 8.270 nan 0.000 0.436 2753 L N 1.575 122.802 121.223 0.006 0.000 2.317 2753 L HA 0.467 4.799 4.340 -0.013 0.000 0.281 2753 L C -1.291 175.626 176.870 0.079 0.000 1.024 2753 L CA 0.175 55.039 54.840 0.040 0.000 0.810 2753 L CB 1.537 43.595 42.059 -0.002 0.000 1.240 2753 L HN 0.666 nan 8.230 nan 0.000 0.427 2754 Q N 3.533 123.425 119.800 0.153 0.000 2.268 2754 Q HA 0.291 4.623 4.340 -0.013 0.000 0.266 2754 Q C -0.863 175.217 176.000 0.132 0.000 1.006 2754 Q CA -0.407 55.478 55.803 0.135 0.000 0.824 2754 Q CB 1.306 30.114 28.738 0.115 0.000 1.306 2754 Q HN 0.779 nan 8.270 nan 0.000 0.424 2755 E N 2.338 122.587 120.200 0.083 0.000 2.440 2755 E HA -0.312 4.030 4.350 -0.013 0.000 0.246 2755 E C 0.483 177.115 176.600 0.053 0.000 1.165 2755 E CA 0.682 57.122 56.400 0.065 0.000 0.726 2755 E CB -1.550 28.192 29.700 0.071 0.000 1.271 2755 E HN 1.160 nan 8.360 nan 0.000 0.397 2756 G N -0.252 108.574 108.800 0.044 0.000 2.184 2756 G HA2 -0.375 3.577 3.960 -0.013 0.000 0.264 2756 G HA3 -0.375 3.577 3.960 -0.013 0.000 0.264 2756 G C 0.244 175.141 174.900 -0.004 0.000 0.975 2756 G CA 0.779 45.890 45.100 0.019 0.000 0.642 2756 G HN 0.304 nan 8.290 nan 0.000 0.536 2757 R N -0.858 119.645 120.500 0.005 0.000 2.854 2757 R HA 0.709 5.041 4.340 -0.013 0.000 0.271 2757 R C 0.020 176.240 176.300 -0.135 0.000 0.996 2757 R CA -0.997 55.064 56.100 -0.064 0.000 0.961 2757 R CB 1.339 31.595 30.300 -0.074 0.000 1.182 2757 R HN 0.144 nan 8.270 nan 0.000 0.479 2758 L N 2.740 123.844 121.223 -0.199 0.000 2.350 2758 L HA 0.364 4.696 4.340 -0.013 0.000 0.275 2758 L C -0.100 176.539 176.870 -0.386 0.000 1.099 2758 L CA -0.271 54.457 54.840 -0.188 0.000 0.808 2758 L CB 0.569 42.565 42.059 -0.106 0.000 1.149 2758 L HN 0.377 nan 8.230 nan 0.000 0.442 2759 H N 3.343 122.450 119.070 0.062 0.000 2.689 2759 H HA 0.309 4.857 4.556 -0.013 0.000 0.346 2759 H C -1.412 174.006 175.328 0.149 0.000 1.037 2759 H CA -0.531 55.571 56.048 0.089 0.000 1.234 2759 H CB 2.449 32.234 29.762 0.038 0.000 1.572 2759 H HN 0.349 nan 8.280 nan 0.000 0.524 2760 F N 6.077 126.088 119.950 0.102 0.000 2.449 2760 F HA 0.519 5.039 4.527 -0.012 0.000 0.342 2760 F C -0.761 175.102 175.800 0.106 0.000 1.127 2760 F CA -1.090 56.961 58.000 0.085 0.000 0.975 2760 F CB 0.899 39.962 39.000 0.105 0.000 1.146 2760 F HN 0.564 nan 8.300 nan 0.000 0.444 2761 M N 6.768 126.261 119.600 -0.179 0.000 2.520 2761 M HA 0.807 5.279 4.480 -0.013 0.000 0.283 2761 M C -2.156 174.038 176.300 -0.176 0.000 1.237 2761 M CA -0.678 54.405 55.300 -0.361 0.000 0.885 2761 M CB 3.060 35.586 32.600 -0.124 0.000 1.727 2761 M HN 0.564 nan 8.290 nan 0.000 0.468 2762 F N -1.257 118.492 119.950 -0.335 0.000 2.686 2762 F HA 0.844 5.363 4.527 -0.013 0.000 0.311 2762 F C -2.007 173.446 175.800 -0.578 0.000 1.128 2762 F CA -0.811 56.952 58.000 -0.396 0.000 0.946 2762 F CB 1.305 40.056 39.000 -0.414 0.000 1.336 2762 F HN 0.667 nan 8.300 nan 0.000 0.457 2763 D N 1.866 121.872 120.400 -0.658 0.000 2.788 2763 D HA 0.361 4.993 4.640 -0.013 0.000 0.247 2763 D C -0.116 175.994 176.300 -0.317 0.000 1.236 2763 D CA -0.366 53.297 54.000 -0.561 0.000 0.898 2763 D CB 2.163 42.477 40.800 -0.810 0.000 1.401 2763 D HN 0.773 nan 8.370 nan 0.000 0.549 2764 L N 2.474 123.604 121.223 -0.155 0.000 2.591 2764 L HA 0.292 4.624 4.340 -0.013 0.000 0.228 2764 L C 1.606 178.422 176.870 -0.091 0.000 1.133 2764 L CA 0.580 55.355 54.840 -0.109 0.000 0.880 2764 L CB 0.011 42.029 42.059 -0.068 0.000 1.033 2764 L HN 0.735 nan 8.230 nan 0.000 0.450 2765 G N 0.321 109.053 108.800 -0.114 0.000 2.336 2765 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.194 2765 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.194 2765 G C 0.598 175.459 174.900 -0.066 0.000 0.999 2765 G CA -0.324 44.725 45.100 -0.084 0.000 0.669 2765 G HN 0.338 nan 8.290 nan 0.000 0.482 2766 K N 0.077 120.437 120.400 -0.067 0.000 2.761 2766 K HA 0.536 4.848 4.320 -0.013 0.000 0.196 2766 K C 0.250 176.815 176.600 -0.059 0.000 1.134 2766 K CA 0.252 56.509 56.287 -0.051 0.000 1.082 2766 K CB 1.762 34.241 32.500 -0.035 0.000 0.768 2766 K HN 1.177 nan 8.250 nan 0.000 0.475 2767 G N 1.285 110.033 108.800 -0.087 0.000 2.352 2767 G HA2 0.052 4.004 3.960 -0.013 0.000 0.303 2767 G HA3 0.052 4.004 3.960 -0.013 0.000 0.303 2767 G C -2.054 172.745 174.900 -0.169 0.000 1.593 2767 G CA -1.075 43.965 45.100 -0.100 0.000 0.963 2767 G HN 0.090 nan 8.290 nan 0.000 0.685 2768 R N 0.120 120.515 120.500 -0.176 0.000 2.407 2768 R HA 0.747 5.079 4.340 -0.013 0.000 0.303 2768 R C -0.518 175.569 176.300 -0.355 0.000 0.981 2768 R CA -0.355 55.582 56.100 -0.271 0.000 0.905 2768 R CB 1.311 31.525 30.300 -0.144 0.000 1.099 2768 R HN 0.465 nan 8.270 nan 0.000 0.459 2769 T N 3.958 118.121 114.554 -0.652 0.000 2.823 2769 T HA 0.341 4.683 4.350 -0.013 0.000 0.279 2769 T C -1.012 173.271 174.700 -0.693 0.000 0.998 2769 T CA -0.645 61.038 62.100 -0.695 0.000 0.994 2769 T CB 1.318 69.577 68.868 -1.015 0.000 0.960 2769 T HN 0.480 nan 8.240 nan 0.000 0.448 2770 K N 2.252 122.429 120.400 -0.372 0.000 2.422 2770 K HA 0.745 5.057 4.320 -0.013 0.000 0.251 2770 K C -1.698 174.848 176.600 -0.091 0.000 0.933 2770 K CA -0.700 55.444 56.287 -0.238 0.000 0.798 2770 K CB 1.514 33.940 32.500 -0.122 0.000 1.238 2770 K HN 0.390 nan 8.250 nan 0.000 0.428 2771 V N 1.631 121.549 119.914 0.007 0.000 2.789 2771 V HA 0.519 4.631 4.120 -0.013 0.000 0.311 2771 V C -0.773 175.429 176.094 0.179 0.000 1.073 2771 V CA -0.864 61.518 62.300 0.136 0.000 0.921 2771 V CB 1.956 33.944 31.823 0.274 0.000 1.009 2771 V HN 0.836 nan 8.190 nan 0.000 0.426 2772 S N 0.973 116.755 115.700 0.138 0.000 2.599 2772 S HA 0.749 5.211 4.470 -0.013 0.000 0.294 2772 S C -1.298 173.343 174.600 0.068 0.000 1.094 2772 S CA -0.634 57.603 58.200 0.062 0.000 0.931 2772 S CB 1.882 65.118 63.200 0.061 0.000 1.093 2772 S HN 0.929 nan 8.310 nan 0.000 0.488 2773 H N 1.441 120.457 119.070 -0.091 0.000 2.679 2773 H HA 0.429 4.978 4.556 -0.012 0.000 0.360 2773 H C -1.915 173.364 175.328 -0.082 0.000 1.105 2773 H CA -1.796 54.221 56.048 -0.050 0.000 1.196 2773 H CB 1.854 31.594 29.762 -0.036 0.000 1.636 2773 H HN 0.310 nan 8.280 nan 0.000 0.531 2774 P HA -0.016 nan 4.420 nan 0.000 0.221 2774 P C 0.022 177.371 177.300 0.081 0.000 1.150 2774 P CA 0.428 63.519 63.100 -0.016 0.000 0.800 2774 P CB 0.060 31.706 31.700 -0.090 0.000 0.787 2775 A N 1.009 123.995 122.820 0.277 0.000 2.584 2775 A HA 0.068 4.380 4.320 -0.013 0.000 0.239 2775 A C 0.104 177.676 177.584 -0.019 0.000 1.043 2775 A CA 0.004 52.108 52.037 0.110 0.000 0.756 2775 A CB -0.653 18.375 19.000 0.046 0.000 0.963 2775 A HN 0.224 nan 8.150 nan 0.000 0.511 2776 L N 3.088 124.280 121.223 -0.052 0.000 2.260 2776 L HA 0.412 4.744 4.340 -0.013 0.000 0.289 2776 L C 0.415 177.200 176.870 -0.142 0.000 1.057 2776 L CA 0.044 54.846 54.840 -0.062 0.000 0.811 2776 L CB 0.996 43.042 42.059 -0.022 0.000 1.184 2776 L HN 0.654 nan 8.230 nan 0.000 0.429 2777 L N 2.787 123.916 121.223 -0.157 0.000 2.513 2777 L HA 0.150 4.482 4.340 -0.013 0.000 0.222 2777 L C 1.730 178.566 176.870 -0.056 0.000 1.096 2777 L CA 0.713 55.418 54.840 -0.224 0.000 0.857 2777 L CB -0.259 41.678 42.059 -0.202 0.000 1.026 2777 L HN 0.813 nan 8.230 nan 0.000 0.469 2778 S N -0.490 115.189 115.700 -0.035 0.000 3.120 2778 S HA -0.006 4.456 4.470 -0.013 0.000 0.259 2778 S C 0.684 175.271 174.600 -0.021 0.000 1.191 2778 S CA 0.163 58.350 58.200 -0.021 0.000 1.257 2778 S CB -0.961 62.257 63.200 0.030 0.000 0.964 2778 S HN 0.486 nan 8.310 nan 0.000 0.473 2779 D N -0.482 119.889 120.400 -0.048 0.000 2.369 2779 D HA 0.249 4.881 4.640 -0.013 0.000 0.211 2779 D C 1.347 177.477 176.300 -0.282 0.000 1.077 2779 D CA 0.224 54.195 54.000 -0.047 0.000 0.842 2779 D CB -0.594 40.233 40.800 0.046 0.000 0.947 2779 D HN 0.482 nan 8.370 nan 0.000 0.509 2780 G N 0.170 108.537 108.800 -0.722 0.000 2.162 2780 G HA2 -0.322 3.631 3.960 -0.013 0.000 0.260 2780 G HA3 -0.322 3.631 3.960 -0.013 0.000 0.260 2780 G C 0.109 174.646 174.900 -0.605 0.000 0.976 2780 G CA 0.395 44.784 45.100 -1.185 0.000 0.655 2780 G HN 0.477 nan 8.290 nan 0.000 0.533 2781 K N -1.089 119.041 120.400 -0.451 0.000 2.208 2781 K HA 0.482 4.794 4.320 -0.013 0.000 0.247 2781 K C -0.275 175.948 176.600 -0.629 0.000 0.953 2781 K CA -1.060 54.975 56.287 -0.420 0.000 0.837 2781 K CB 1.211 33.544 32.500 -0.278 0.000 1.131 2781 K HN 0.145 nan 8.250 nan 0.000 0.431 2782 W N 2.438 123.510 121.300 -0.381 0.000 2.210 2782 W HA 0.058 4.712 4.660 -0.010 0.000 0.330 2782 W C 0.599 176.827 176.519 -0.485 0.000 1.334 2782 W CA 0.325 57.477 57.345 -0.320 0.000 1.227 2782 W CB 0.420 29.788 29.460 -0.154 0.000 1.178 2782 W HN 0.319 nan 8.180 nan 0.000 0.560 2783 H N 0.680 119.884 119.070 0.225 0.000 2.821 2783 H HA 0.349 4.897 4.556 -0.013 0.000 0.373 2783 H C -0.189 175.213 175.328 0.122 0.000 1.165 2783 H CA -0.822 55.294 56.048 0.113 0.000 1.154 2783 H CB 1.716 31.492 29.762 0.023 0.000 1.765 2783 H HN 0.251 nan 8.280 nan 0.000 0.549 2784 T N -0.471 114.199 114.554 0.194 0.000 2.795 2784 T HA 0.604 4.946 4.350 -0.013 0.000 0.282 2784 T C -0.096 174.640 174.700 0.061 0.000 0.980 2784 T CA -0.698 61.468 62.100 0.110 0.000 1.012 2784 T CB 0.871 69.780 68.868 0.067 0.000 0.936 2784 T HN 0.195 nan 8.240 nan 0.000 0.457 2785 V N 2.919 122.856 119.914 0.037 0.000 2.735 2785 V HA 0.705 4.817 4.120 -0.013 0.000 0.310 2785 V C -0.297 175.778 176.094 -0.032 0.000 1.061 2785 V CA -0.929 61.360 62.300 -0.018 0.000 0.913 2785 V CB 2.077 33.891 31.823 -0.015 0.000 1.005 2785 V HN 1.037 nan 8.190 nan 0.000 0.428 2786 K N 2.375 122.734 120.400 -0.067 0.000 2.482 2786 K HA 0.696 5.008 4.320 -0.013 0.000 0.251 2786 K C -0.951 175.528 176.600 -0.202 0.000 0.936 2786 K CA -0.356 55.870 56.287 -0.102 0.000 0.791 2786 K CB 2.210 34.676 32.500 -0.055 0.000 1.213 2786 K HN 0.893 nan 8.250 nan 0.000 0.428 2787 T N 0.478 114.835 114.554 -0.328 0.000 2.824 2787 T HA 0.497 4.839 4.350 -0.013 0.000 0.282 2787 T C -0.684 173.643 174.700 -0.621 0.000 0.993 2787 T CA -0.784 60.914 62.100 -0.671 0.000 0.967 2787 T CB 1.563 69.743 68.868 -1.146 0.000 0.960 2787 T HN 0.558 nan 8.240 nan 0.000 0.441 2788 E N 1.901 121.736 120.200 -0.609 0.000 2.260 2788 E HA 0.317 4.659 4.350 -0.013 0.000 0.266 2788 E C -1.932 174.629 176.600 -0.065 0.000 0.887 2788 E CA -0.902 55.219 56.400 -0.464 0.000 0.777 2788 E CB 2.102 31.235 29.700 -0.944 0.000 1.205 2788 E HN 0.734 nan 8.360 nan 0.000 0.414 2789 Y N 4.869 125.138 120.300 -0.052 0.000 2.328 2789 Y HA 0.635 5.177 4.550 -0.014 0.000 0.333 2789 Y C -1.532 174.322 175.900 -0.077 0.000 0.958 2789 Y CA -1.250 56.805 58.100 -0.075 0.000 1.167 2789 Y CB 0.635 38.832 38.460 -0.438 0.000 1.151 2789 Y HN 0.543 nan 8.280 nan 0.000 0.470 2790 I N 7.485 127.865 120.570 -0.316 0.000 2.586 2790 I HA 0.262 4.424 4.170 -0.013 0.000 0.288 2790 I C -0.769 175.227 176.117 -0.203 0.000 1.147 2790 I CA -0.375 60.684 61.300 -0.401 0.000 1.047 2790 I CB 0.900 38.824 38.000 -0.126 0.000 1.244 2790 I HN 0.805 nan 8.210 nan 0.000 0.429 2791 K N 4.568 124.803 120.400 -0.274 0.000 3.807 2791 K HA -0.222 4.090 4.320 -0.013 0.000 0.199 2791 K C 0.327 176.985 176.600 0.096 0.000 0.845 2791 K CA 1.200 57.453 56.287 -0.058 0.000 0.580 2791 K CB -0.885 31.612 32.500 -0.006 0.000 0.757 2791 K HN 0.671 nan 8.250 nan 0.000 0.744 2792 R N 1.983 122.561 120.500 0.129 0.000 2.596 2792 R HA 0.230 4.562 4.340 -0.013 0.000 0.369 2792 R C -0.190 176.240 176.300 0.215 0.000 1.042 2792 R CA 0.017 56.226 56.100 0.182 0.000 1.120 2792 R CB 0.688 31.059 30.300 0.118 0.000 1.353 2792 R HN 0.217 nan 8.270 nan 0.000 0.564 2793 K N 0.013 120.563 120.400 0.250 0.000 2.395 2793 K HA 0.781 5.093 4.320 -0.013 0.000 0.245 2793 K C -1.139 175.715 176.600 0.422 0.000 1.017 2793 K CA -0.676 55.788 56.287 0.295 0.000 0.852 2793 K CB 2.251 34.902 32.500 0.251 0.000 1.311 2793 K HN 0.041 nan 8.250 nan 0.000 0.452 2794 A N 0.981 124.083 122.820 0.469 0.000 2.547 2794 A HA 0.822 5.134 4.320 -0.013 0.000 0.297 2794 A C -1.656 176.268 177.584 0.565 0.000 1.056 2794 A CA -0.760 51.595 52.037 0.530 0.000 0.688 2794 A CB 0.542 19.921 19.000 0.631 0.000 1.282 2794 A HN 0.667 nan 8.150 nan 0.000 0.400 2795 F N -0.940 119.233 119.950 0.372 0.000 2.741 2795 F HA 0.877 5.396 4.527 -0.013 0.000 0.313 2795 F C -1.125 174.831 175.800 0.260 0.000 1.153 2795 F CA -1.238 56.927 58.000 0.275 0.000 0.931 2795 F CB 1.253 40.356 39.000 0.173 0.000 1.335 2795 F HN 0.510 nan 8.300 nan 0.000 0.460 2796 M N 1.016 120.848 119.600 0.387 0.000 2.572 2796 M HA 0.680 5.152 4.480 -0.013 0.000 0.299 2796 M C -1.451 175.040 176.300 0.318 0.000 1.205 2796 M CA -0.640 54.792 55.300 0.219 0.000 0.876 2796 M CB 2.897 35.639 32.600 0.237 0.000 1.728 2796 M HN 0.726 nan 8.290 nan 0.000 0.458 2797 T N 1.306 115.938 114.554 0.130 0.000 2.921 2797 T HA 0.646 4.989 4.350 -0.013 0.000 0.297 2797 T C -1.137 173.502 174.700 -0.102 0.000 1.013 2797 T CA -0.641 61.527 62.100 0.112 0.000 0.990 2797 T CB 2.050 71.009 68.868 0.152 0.000 1.023 2797 T HN 0.417 nan 8.240 nan 0.000 0.447 2798 V N 2.923 122.712 119.914 -0.208 0.000 2.525 2798 V HA 0.348 4.460 4.120 -0.013 0.000 0.299 2798 V C -0.449 175.607 176.094 -0.063 0.000 1.034 2798 V CA -0.885 61.260 62.300 -0.257 0.000 0.863 2798 V CB 1.596 33.066 31.823 -0.588 0.000 0.999 2798 V HN 1.045 nan 8.190 nan 0.000 0.423 2799 D N 4.250 124.656 120.400 0.011 0.000 2.708 2799 D HA -0.208 4.424 4.640 -0.013 0.000 0.236 2799 D C 1.357 177.694 176.300 0.061 0.000 1.146 2799 D CA 1.799 55.839 54.000 0.066 0.000 0.662 2799 D CB -1.032 39.831 40.800 0.105 0.000 1.059 2799 D HN 1.452 nan 8.370 nan 0.000 0.428 2800 G N -0.253 108.581 108.800 0.058 0.000 2.267 2800 G HA2 -0.368 3.584 3.960 -0.013 0.000 0.257 2800 G HA3 -0.368 3.584 3.960 -0.013 0.000 0.257 2800 G C 0.242 175.194 174.900 0.087 0.000 0.998 2800 G CA 0.617 45.757 45.100 0.067 0.000 0.620 2800 G HN 0.683 nan 8.290 nan 0.000 0.529 2801 Q N 0.749 120.617 119.800 0.113 0.000 2.323 2801 Q HA 0.590 4.923 4.340 -0.013 0.000 0.257 2801 Q C -0.181 175.963 176.000 0.240 0.000 1.022 2801 Q CA -0.320 55.575 55.803 0.153 0.000 0.919 2801 Q CB 1.208 30.052 28.738 0.178 0.000 1.220 2801 Q HN 0.516 nan 8.270 nan 0.000 0.427 2802 E N 2.691 122.991 120.200 0.167 0.000 2.283 2802 E HA 0.175 4.517 4.350 -0.013 0.000 0.278 2802 E C -0.676 176.008 176.600 0.139 0.000 1.027 2802 E CA -0.411 56.104 56.400 0.193 0.000 0.843 2802 E CB 1.096 30.854 29.700 0.096 0.000 1.062 2802 E HN 0.796 nan 8.360 nan 0.000 0.401 2803 S N 3.673 119.491 115.700 0.197 0.000 2.652 2803 S HA 0.490 4.952 4.470 -0.013 0.000 0.270 2803 S C -2.380 172.270 174.600 0.084 0.000 1.243 2803 S CA -1.339 56.907 58.200 0.077 0.000 0.999 2803 S CB 1.166 64.429 63.200 0.105 0.000 0.973 2803 S HN 0.328 nan 8.310 nan 0.000 0.544 2804 P HA 0.262 nan 4.420 nan 0.000 0.269 2804 P C -0.484 176.874 177.300 0.096 0.000 1.215 2804 P CA -0.197 62.921 63.100 0.031 0.000 0.780 2804 P CB 0.427 32.137 31.700 0.016 0.000 0.898 2805 S N 0.087 115.832 115.700 0.076 0.000 2.603 2805 S HA 0.362 4.824 4.470 -0.013 0.000 0.268 2805 S C -0.062 174.625 174.600 0.145 0.000 1.317 2805 S CA -0.456 57.841 58.200 0.162 0.000 1.012 2805 S CB 0.451 63.720 63.200 0.115 0.000 0.926 2805 S HN 0.144 nan 8.310 nan 0.000 0.539 2806 V N 1.578 121.604 119.914 0.188 0.000 2.769 2806 V HA 0.394 4.506 4.120 -0.013 0.000 0.312 2806 V C 0.096 176.274 176.094 0.139 0.000 1.061 2806 V CA -0.807 61.570 62.300 0.129 0.000 0.931 2806 V CB 2.248 34.133 31.823 0.103 0.000 1.010 2806 V HN 0.878 nan 8.190 nan 0.000 0.433 2807 T N 3.038 117.646 114.554 0.091 0.000 2.794 2807 T HA 0.319 4.661 4.350 -0.013 0.000 0.296 2807 T C 0.072 174.823 174.700 0.085 0.000 0.949 2807 T CA -0.154 62.002 62.100 0.095 0.000 1.101 2807 T CB 1.102 70.007 68.868 0.061 0.000 0.905 2807 T HN 0.409 nan 8.240 nan 0.000 0.516 2808 V N 4.950 124.950 119.914 0.142 0.000 2.617 2808 V HA 0.018 4.130 4.120 -0.013 0.000 0.304 2808 V C 0.602 176.724 176.094 0.046 0.000 1.040 2808 V CA -0.005 62.379 62.300 0.140 0.000 1.149 2808 V CB 0.346 32.318 31.823 0.248 0.000 0.914 2808 V HN 0.616 nan 8.190 nan 0.000 0.487 2809 V N 5.040 124.935 119.914 -0.032 0.000 2.567 2809 V HA 0.871 4.983 4.120 -0.013 0.000 0.289 2809 V C 0.689 176.758 176.094 -0.041 0.000 1.049 2809 V CA 0.710 62.980 62.300 -0.051 0.000 0.969 2809 V CB 0.784 32.546 31.823 -0.103 0.000 0.995 2809 V HN 1.402 nan 8.190 nan 0.000 0.471 2810 G N 4.502 113.286 108.800 -0.026 0.000 2.663 2810 G HA2 -0.099 3.853 3.960 -0.013 0.000 0.686 2810 G HA3 -0.099 3.853 3.960 -0.013 0.000 0.686 2810 G C -0.249 174.650 174.900 -0.002 0.000 1.288 2810 G CA -0.116 44.970 45.100 -0.022 0.000 0.836 2810 G HN 0.654 nan 8.290 nan 0.000 0.584 2811 K N 0.455 120.853 120.400 -0.003 0.000 2.211 2811 K HA 0.579 4.891 4.320 -0.013 0.000 0.201 2811 K C 1.915 178.522 176.600 0.012 0.000 1.052 2811 K CA 1.130 57.421 56.287 0.006 0.000 0.973 2811 K CB -0.344 32.157 32.500 0.002 0.000 0.766 2811 K HN 1.352 nan 8.250 nan 0.000 0.466 2812 A N 0.966 123.787 122.820 0.002 0.000 2.547 2812 A HA 0.081 4.393 4.320 -0.013 0.000 0.233 2812 A C 1.056 178.657 177.584 0.028 0.000 1.067 2812 A CA 1.117 53.157 52.037 0.005 0.000 0.763 2812 A CB -0.070 18.921 19.000 -0.015 0.000 1.007 2812 A HN 0.445 nan 8.150 nan 0.000 0.506 2813 T N -2.399 112.179 114.554 0.039 0.000 3.004 2813 T HA 0.339 4.681 4.350 -0.013 0.000 0.266 2813 T C 0.371 175.129 174.700 0.097 0.000 0.986 2813 T CA 0.676 62.818 62.100 0.071 0.000 0.902 2813 T CB -0.467 68.437 68.868 0.060 0.000 1.118 2813 T HN 1.319 nan 8.240 nan 0.000 0.522 2814 T N 0.628 115.221 114.554 0.065 0.000 2.876 2814 T HA 0.694 5.036 4.350 -0.013 0.000 0.289 2814 T C -0.999 173.723 174.700 0.037 0.000 1.014 2814 T CA -0.955 61.191 62.100 0.078 0.000 0.986 2814 T CB 1.918 70.822 68.868 0.060 0.000 1.021 2814 T HN 0.140 nan 8.240 nan 0.000 0.458 2815 L N 2.757 124.011 121.223 0.052 0.000 2.282 2815 L HA 0.441 4.773 4.340 -0.013 0.000 0.287 2815 L C -0.959 175.937 176.870 0.043 0.000 1.075 2815 L CA -0.097 54.738 54.840 -0.009 0.000 0.839 2815 L CB 0.004 42.035 42.059 -0.046 0.000 1.219 2815 L HN 0.647 nan 8.230 nan 0.000 0.434 2816 D N 6.232 126.669 120.400 0.062 0.000 2.412 2816 D HA 0.422 5.054 4.640 -0.013 0.000 0.224 2816 D C -0.365 176.031 176.300 0.159 0.000 1.093 2816 D CA 0.082 54.153 54.000 0.118 0.000 0.850 2816 D CB 1.792 42.694 40.800 0.170 0.000 1.046 2816 D HN 0.406 nan 8.370 nan 0.000 0.507 2817 V N -0.907 119.051 119.914 0.075 0.000 3.130 2817 V HA 0.476 4.588 4.120 -0.013 0.000 0.310 2817 V C -0.068 176.010 176.094 -0.028 0.000 1.158 2817 V CA -1.095 61.229 62.300 0.039 0.000 1.029 2817 V CB 2.661 34.505 31.823 0.034 0.000 1.057 2817 V HN 0.126 nan 8.190 nan 0.000 0.436 2818 E N 1.454 121.627 120.200 -0.044 0.000 2.415 2818 E HA 0.187 4.530 4.350 -0.013 0.000 0.262 2818 E C 0.145 176.726 176.600 -0.032 0.000 1.038 2818 E CA -0.170 56.203 56.400 -0.045 0.000 0.921 2818 E CB 0.527 30.225 29.700 -0.003 0.000 0.950 2818 E HN 0.512 nan 8.360 nan 0.000 0.438 2819 R N 2.613 123.090 120.500 -0.039 0.000 4.739 2819 R HA 0.054 4.386 4.340 -0.013 0.000 0.203 2819 R C -0.105 176.155 176.300 -0.067 0.000 2.125 2819 R CA 0.346 56.418 56.100 -0.046 0.000 1.743 2819 R CB -0.522 29.754 30.300 -0.040 0.000 1.271 2819 R HN 0.232 nan 8.270 nan 0.000 0.746 2820 K N 0.680 121.031 120.400 -0.082 0.000 2.525 2820 K HA 0.380 4.692 4.320 -0.013 0.000 0.254 2820 K C -1.265 175.225 176.600 -0.183 0.000 0.934 2820 K CA -0.728 55.460 56.287 -0.164 0.000 0.802 2820 K CB 2.707 35.069 32.500 -0.229 0.000 1.295 2820 K HN 0.002 nan 8.250 nan 0.000 0.433 2821 L N 2.911 124.001 121.223 -0.220 0.000 2.333 2821 L HA 0.505 4.837 4.340 -0.013 0.000 0.280 2821 L C -1.542 175.221 176.870 -0.179 0.000 1.004 2821 L CA -0.668 54.098 54.840 -0.123 0.000 0.820 2821 L CB 0.766 42.763 42.059 -0.103 0.000 1.247 2821 L HN 0.539 nan 8.230 nan 0.000 0.416 2822 Y N 5.428 125.768 120.300 0.067 0.000 2.350 2822 Y HA 0.457 5.000 4.550 -0.011 0.000 0.340 2822 Y C -0.246 175.699 175.900 0.074 0.000 1.006 2822 Y CA -0.323 57.825 58.100 0.080 0.000 1.166 2822 Y CB 1.460 39.960 38.460 0.066 0.000 1.168 2822 Y HN 0.439 nan 8.280 nan 0.000 0.502 2823 L N 2.846 124.140 121.223 0.117 0.000 2.296 2823 L HA 0.713 5.045 4.340 -0.013 0.000 0.286 2823 L C 0.835 177.477 176.870 -0.381 0.000 1.023 2823 L CA 0.305 55.107 54.840 -0.062 0.000 0.812 2823 L CB 1.321 43.333 42.059 -0.078 0.000 1.223 2823 L HN 0.840 nan 8.230 nan 0.000 0.421 2824 G N 2.655 111.128 108.800 -0.545 0.000 2.245 2824 G HA2 -0.025 3.927 3.960 -0.013 0.000 0.264 2824 G HA3 -0.025 3.927 3.960 -0.013 0.000 0.264 2824 G C 0.525 175.270 174.900 -0.257 0.000 0.985 2824 G CA 0.150 44.740 45.100 -0.851 0.000 0.625 2824 G HN 1.640 nan 8.290 nan 0.000 0.536 2825 G N -1.697 107.064 108.800 -0.064 0.000 2.323 2825 G HA2 0.586 4.538 3.960 -0.013 0.000 0.291 2825 G HA3 0.586 4.538 3.960 -0.013 0.000 0.291 2825 G C -1.386 173.504 174.900 -0.017 0.000 1.278 2825 G CA -0.343 44.764 45.100 0.012 0.000 0.860 2825 G HN 0.937 nan 8.290 nan 0.000 0.504 2826 L N 0.195 121.317 121.223 -0.169 0.000 2.333 2826 L HA 0.574 4.907 4.340 -0.013 0.000 0.263 2826 L C -2.457 174.030 176.870 -0.638 0.000 1.014 2826 L CA -2.190 52.387 54.840 -0.438 0.000 0.820 2826 L CB 2.784 44.594 42.059 -0.416 0.000 1.352 2826 L HN 0.277 nan 8.230 nan 0.000 0.421 2827 P HA 0.038 nan 4.420 nan 0.000 0.269 2827 P C 0.346 177.402 177.300 -0.407 0.000 1.215 2827 P CA -0.043 62.637 63.100 -0.700 0.000 0.780 2827 P CB 0.927 32.176 31.700 -0.751 0.000 0.898 2828 S N 1.658 117.227 115.700 -0.218 0.000 2.399 2828 S HA -0.217 4.246 4.470 -0.013 0.000 0.231 2828 S C 1.550 176.118 174.600 -0.053 0.000 1.022 2828 S CA 1.710 59.862 58.200 -0.079 0.000 0.983 2828 S CB -0.984 62.230 63.200 0.024 0.000 0.803 2828 S HN 0.670 nan 8.310 nan 0.000 0.480 2829 H N -1.840 117.267 119.070 0.062 0.000 2.547 2829 H HA 0.226 4.774 4.556 -0.014 0.000 0.272 2829 H C 0.419 175.785 175.328 0.063 0.000 0.989 2829 H CA 0.180 56.264 56.048 0.060 0.000 1.214 2829 H CB -0.746 29.063 29.762 0.078 0.000 1.389 2829 H HN 0.476 nan 8.280 nan 0.000 0.577 2830 Y N 2.151 122.356 120.300 -0.157 0.000 2.309 2830 Y HA 0.350 4.893 4.550 -0.011 0.000 0.327 2830 Y C -0.033 175.795 175.900 -0.120 0.000 1.172 2830 Y CA -1.020 57.027 58.100 -0.089 0.000 1.280 2830 Y CB 0.671 38.959 38.460 -0.287 0.000 1.234 2830 Y HN 0.080 nan 8.280 nan 0.000 0.512 2831 R N 4.874 125.015 120.500 -0.598 0.000 2.363 2831 R HA 0.439 4.771 4.340 -0.013 0.000 0.297 2831 R C -0.915 175.042 176.300 -0.571 0.000 1.208 2831 R CA -0.672 55.177 56.100 -0.419 0.000 1.121 2831 R CB 0.812 30.947 30.300 -0.274 0.000 1.124 2831 R HN 0.728 nan 8.270 nan 0.000 0.561 2832 A N 3.862 126.437 122.820 -0.407 0.000 2.409 2832 A HA 0.389 4.701 4.320 -0.013 0.000 0.267 2832 A C 0.194 177.638 177.584 -0.233 0.000 1.127 2832 A CA -0.184 51.665 52.037 -0.314 0.000 0.795 2832 A CB 0.482 19.242 19.000 -0.401 0.000 1.061 2832 A HN 0.510 nan 8.150 nan 0.000 0.502 2833 R N 2.373 122.774 120.500 -0.164 0.000 2.604 2833 R HA 0.383 4.715 4.340 -0.013 0.000 0.287 2833 R C -0.345 175.858 176.300 -0.161 0.000 0.970 2833 R CA -0.900 55.122 56.100 -0.130 0.000 0.946 2833 R CB 0.718 30.973 30.300 -0.076 0.000 1.127 2833 R HN 0.847 nan 8.270 nan 0.000 0.473 2834 N N 1.470 120.087 118.700 -0.139 0.000 2.735 2834 N HA -0.173 4.560 4.740 -0.013 0.000 0.248 2834 N C 0.198 175.542 175.510 -0.277 0.000 1.083 2834 N CA 1.390 54.352 53.050 -0.147 0.000 0.703 2834 N CB -1.040 37.426 38.487 -0.035 0.000 1.005 2834 N HN 0.737 nan 8.380 nan 0.000 0.550 2835 I N -4.932 115.480 120.570 -0.264 0.000 3.994 2835 I HA 0.436 4.598 4.170 -0.013 0.000 0.323 2835 I C 0.957 176.977 176.117 -0.161 0.000 1.501 2835 I CA 0.174 61.322 61.300 -0.253 0.000 1.112 2835 I CB 0.736 38.560 38.000 -0.293 0.000 1.254 2835 I HN 0.174 nan 8.210 nan 0.000 0.495 2836 G N 2.396 111.117 108.800 -0.131 0.000 2.632 2836 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.224 2836 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.224 2836 G C 0.462 175.309 174.900 -0.088 0.000 1.341 2836 G CA 0.238 45.278 45.100 -0.099 0.000 0.880 2836 G HN 0.604 nan 8.290 nan 0.000 0.566 2837 T N -1.777 112.742 114.554 -0.059 0.000 3.065 2837 T HA 0.322 4.664 4.350 -0.013 0.000 0.252 2837 T C 1.397 176.103 174.700 0.010 0.000 1.099 2837 T CA 0.948 63.033 62.100 -0.025 0.000 1.063 2837 T CB 0.119 68.984 68.868 -0.005 0.000 0.948 2837 T HN 0.662 nan 8.240 nan 0.000 0.506 2838 I N 4.618 125.167 120.570 -0.035 0.000 2.270 2838 I HA 0.177 4.339 4.170 -0.013 0.000 0.294 2838 I C 1.275 177.276 176.117 -0.194 0.000 1.164 2838 I CA 0.173 61.420 61.300 -0.087 0.000 1.680 2838 I CB -1.286 36.646 38.000 -0.115 0.000 1.494 2838 I HN 0.431 nan 8.210 nan 0.000 0.767 2839 T N -0.938 113.542 114.554 -0.124 0.000 3.044 2839 T HA 0.124 4.466 4.350 -0.013 0.000 0.260 2839 T C 0.781 175.407 174.700 -0.123 0.000 1.019 2839 T CA -0.256 61.745 62.100 -0.165 0.000 0.921 2839 T CB -0.142 68.638 68.868 -0.146 0.000 1.053 2839 T HN 0.502 nan 8.240 nan 0.000 0.533 2840 H N 0.615 119.651 119.070 -0.056 0.000 2.546 2840 H HA 0.565 5.113 4.556 -0.013 0.000 0.365 2840 H C -0.075 175.248 175.328 -0.008 0.000 1.220 2840 H CA -0.654 55.381 56.048 -0.023 0.000 1.386 2840 H CB 0.707 30.469 29.762 0.000 0.000 1.510 2840 H HN 0.098 nan 8.280 nan 0.000 0.591 2841 S N 0.684 116.450 115.700 0.109 0.000 2.549 2841 S HA 0.099 4.561 4.470 -0.013 0.000 0.283 2841 S C 0.219 174.872 174.600 0.088 0.000 1.320 2841 S CA -0.804 57.449 58.200 0.087 0.000 1.058 2841 S CB -0.488 62.827 63.200 0.192 0.000 0.882 2841 S HN 0.479 nan 8.310 nan 0.000 0.498 2842 I N 7.072 127.655 120.570 0.021 0.000 2.533 2842 I HA 0.339 4.501 4.170 -0.013 0.000 0.284 2842 I C -2.361 173.826 176.117 0.117 0.000 1.109 2842 I CA -1.922 59.393 61.300 0.026 0.000 1.412 2842 I CB 0.958 38.944 38.000 -0.024 0.000 1.396 2842 I HN 0.433 nan 8.210 nan 0.000 0.543 2843 P HA 0.393 nan 4.420 nan 0.000 0.256 2843 P C -1.258 176.112 177.300 0.116 0.000 1.689 2843 P CA -0.003 63.149 63.100 0.087 0.000 1.124 2843 P CB 0.307 31.899 31.700 -0.180 0.000 1.766 2844 A N 1.928 124.856 122.820 0.179 0.000 2.586 2844 A HA 0.551 4.863 4.320 -0.013 0.000 0.290 2844 A C -1.216 176.492 177.584 0.206 0.000 1.086 2844 A CA -0.561 51.554 52.037 0.130 0.000 0.665 2844 A CB 1.005 20.046 19.000 0.068 0.000 1.279 2844 A HN 0.406 nan 8.150 nan 0.000 0.423 2845 c N 1.334 119.986 118.600 0.086 0.000 2.330 2845 c HA 0.807 5.369 4.570 -0.013 0.000 0.344 2845 c C -0.490 173.759 174.090 0.265 0.000 1.273 2845 c CA -0.389 56.032 56.329 0.154 0.000 1.879 2845 c CB -1.439 41.089 42.510 0.030 0.000 2.376 2845 c HN 0.513 nan 8.230 nan 0.000 0.534 2846 I N 5.953 126.794 120.570 0.451 0.000 2.465 2846 I HA 0.447 4.609 4.170 -0.013 0.000 0.291 2846 I C 0.939 177.322 176.117 0.443 0.000 1.014 2846 I CA -0.153 61.426 61.300 0.466 0.000 1.093 2846 I CB 1.853 40.115 38.000 0.437 0.000 1.267 2846 I HN 0.857 nan 8.210 nan 0.000 0.431 2847 G N 4.818 113.844 108.800 0.376 0.000 2.928 2847 G HA2 0.241 4.193 3.960 -0.013 0.000 0.163 2847 G HA3 0.241 4.193 3.960 -0.013 0.000 0.163 2847 G C -0.008 174.975 174.900 0.138 0.000 1.573 2847 G CA -0.211 44.988 45.100 0.166 0.000 1.084 2847 G HN 0.501 nan 8.290 nan 0.000 0.569 2848 E N -0.384 119.845 120.200 0.048 0.000 2.390 2848 E HA 0.361 4.703 4.350 -0.013 0.000 0.261 2848 E C -0.577 176.047 176.600 0.040 0.000 1.076 2848 E CA -0.125 56.299 56.400 0.040 0.000 0.905 2848 E CB 2.066 31.762 29.700 -0.006 0.000 0.984 2848 E HN 0.365 nan 8.360 nan 0.000 0.427 2849 I N 1.230 121.813 120.570 0.022 0.000 2.619 2849 I HA 0.326 4.488 4.170 -0.013 0.000 0.292 2849 I C -1.208 174.885 176.117 -0.039 0.000 1.100 2849 I CA -0.706 60.590 61.300 -0.007 0.000 1.043 2849 I CB 1.150 39.143 38.000 -0.011 0.000 1.239 2849 I HN 0.360 nan 8.210 nan 0.000 0.420 2850 M N 6.953 126.517 119.600 -0.059 0.000 2.465 2850 M HA 0.563 5.035 4.480 -0.013 0.000 0.316 2850 M C -1.370 174.868 176.300 -0.104 0.000 1.121 2850 M CA -0.944 54.315 55.300 -0.070 0.000 0.934 2850 M CB 2.339 34.906 32.600 -0.055 0.000 1.692 2850 M HN 0.253 nan 8.290 nan 0.000 0.444 2851 V N 2.914 122.767 119.914 -0.102 0.000 2.483 2851 V HA 0.309 4.421 4.120 -0.013 0.000 0.297 2851 V C -0.370 175.669 176.094 -0.091 0.000 1.027 2851 V CA -0.818 61.409 62.300 -0.121 0.000 0.855 2851 V CB 1.586 33.329 31.823 -0.133 0.000 0.995 2851 V HN 0.996 nan 8.190 nan 0.000 0.424 2852 N N 4.097 122.743 118.700 -0.090 0.000 2.714 2852 N HA -0.211 4.521 4.740 -0.013 0.000 0.252 2852 N C 1.193 176.668 175.510 -0.058 0.000 1.014 2852 N CA 1.728 54.734 53.050 -0.073 0.000 0.735 2852 N CB -1.063 37.382 38.487 -0.069 0.000 0.924 2852 N HN 1.523 nan 8.380 nan 0.000 0.540 2853 G N -1.422 107.346 108.800 -0.055 0.000 2.205 2853 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.261 2853 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.261 2853 G C -0.122 174.753 174.900 -0.041 0.000 0.980 2853 G CA 0.680 45.754 45.100 -0.043 0.000 0.632 2853 G HN 0.777 nan 8.290 nan 0.000 0.533 2854 Q N 0.418 120.190 119.800 -0.047 0.000 2.293 2854 Q HA 0.551 4.883 4.340 -0.013 0.000 0.261 2854 Q C -0.062 175.911 176.000 -0.045 0.000 0.960 2854 Q CA -0.615 55.163 55.803 -0.043 0.000 0.882 2854 Q CB 0.919 29.631 28.738 -0.043 0.000 1.275 2854 Q HN 0.436 nan 8.270 nan 0.000 0.445 2855 Q N 3.798 123.576 119.800 -0.036 0.000 2.288 2855 Q HA 0.221 4.553 4.340 -0.013 0.000 0.258 2855 Q C -1.121 174.861 176.000 -0.031 0.000 0.957 2855 Q CA -0.599 55.185 55.803 -0.033 0.000 0.919 2855 Q CB 0.683 29.405 28.738 -0.026 0.000 1.185 2855 Q HN 0.559 nan 8.270 nan 0.000 0.408 2856 L N 3.654 124.857 121.223 -0.033 0.000 2.397 2856 L HA 0.134 4.466 4.340 -0.013 0.000 0.271 2856 L C 0.102 176.964 176.870 -0.014 0.000 1.148 2856 L CA 0.460 55.281 54.840 -0.032 0.000 0.825 2856 L CB 1.065 43.098 42.059 -0.044 0.000 1.117 2856 L HN 0.660 nan 8.230 nan 0.000 0.456 2857 D N 2.777 123.168 120.400 -0.015 0.000 2.422 2857 D HA 0.051 4.684 4.640 -0.013 0.000 0.227 2857 D C 0.776 177.079 176.300 0.006 0.000 1.190 2857 D CA 0.009 54.008 54.000 -0.002 0.000 0.905 2857 D CB 0.597 41.393 40.800 -0.008 0.000 1.034 2857 D HN 0.435 nan 8.370 nan 0.000 0.507 2858 K N 1.510 121.931 120.400 0.034 0.000 2.442 2858 K HA -0.063 4.249 4.320 -0.013 0.000 0.198 2858 K C 0.790 177.416 176.600 0.044 0.000 1.042 2858 K CA 0.547 56.856 56.287 0.038 0.000 0.958 2858 K CB 0.556 33.129 32.500 0.121 0.000 0.766 2858 K HN 0.350 nan 8.250 nan 0.000 0.474 2859 D N 0.681 121.119 120.400 0.063 0.000 2.347 2859 D HA -0.046 4.586 4.640 -0.013 0.000 0.215 2859 D C 0.432 176.741 176.300 0.015 0.000 0.976 2859 D CA 0.732 54.766 54.000 0.056 0.000 0.884 2859 D CB 0.289 41.115 40.800 0.043 0.000 0.915 2859 D HN 0.118 nan 8.370 nan 0.000 0.526 2860 R N 1.447 121.946 120.500 -0.002 0.000 2.983 2860 R HA 0.218 4.551 4.340 -0.013 0.000 0.300 2860 R C -2.377 173.907 176.300 -0.028 0.000 1.367 2860 R CA -1.106 54.986 56.100 -0.014 0.000 1.564 2860 R CB 1.388 31.680 30.300 -0.012 0.000 1.314 2860 R HN 0.097 nan 8.270 nan 0.000 0.622 2861 P HA 0.070 nan 4.420 nan 0.000 0.274 2861 P C 0.759 178.034 177.300 -0.041 0.000 1.231 2861 P CA -0.261 62.807 63.100 -0.053 0.000 0.790 2861 P CB 1.298 32.953 31.700 -0.075 0.000 0.951 2862 L N 0.506 121.702 121.223 -0.046 0.000 2.109 2862 L HA -0.053 4.279 4.340 -0.013 0.000 0.207 2862 L C 1.326 178.192 176.870 -0.008 0.000 1.086 2862 L CA 1.434 56.257 54.840 -0.029 0.000 0.760 2862 L CB -0.373 41.661 42.059 -0.041 0.000 0.910 2862 L HN 0.618 nan 8.230 nan 0.000 0.437 2863 S N -2.416 113.278 115.700 -0.010 0.000 2.636 2863 S HA 0.830 5.292 4.470 -0.013 0.000 0.268 2863 S C -0.964 173.605 174.600 -0.052 0.000 1.159 2863 S CA -0.371 57.836 58.200 0.011 0.000 0.815 2863 S CB 2.256 65.509 63.200 0.088 0.000 1.130 2863 S HN 0.130 nan 8.310 nan 0.000 0.471 2864 A N 0.126 122.886 122.820 -0.099 0.000 2.566 2864 A HA 0.913 5.225 4.320 -0.013 0.000 0.290 2864 A C -0.862 176.573 177.584 -0.249 0.000 1.071 2864 A CA -0.163 51.693 52.037 -0.302 0.000 0.658 2864 A CB 0.883 19.763 19.000 -0.199 0.000 1.285 2864 A HN 2.039 nan 8.150 nan 0.000 0.427 2865 S N -0.474 115.022 115.700 -0.340 0.000 2.562 2865 S HA 0.622 5.084 4.470 -0.013 0.000 0.274 2865 S C -0.003 174.583 174.600 -0.022 0.000 1.160 2865 S CA 0.791 58.942 58.200 -0.082 0.000 0.933 2865 S CB 1.071 64.330 63.200 0.098 0.000 1.100 2865 S HN 2.662 nan 8.310 nan 0.000 0.468 2866 A N 2.354 125.177 122.820 0.006 0.000 2.640 2866 A HA -0.099 4.213 4.320 -0.013 0.000 0.300 2866 A C 0.111 177.697 177.584 0.002 0.000 1.499 2866 A CA 1.123 53.172 52.037 0.021 0.000 0.759 2866 A CB -2.380 16.654 19.000 0.057 0.000 1.048 2866 A HN 1.143 nan 8.150 nan 0.000 0.450 2867 V N 0.399 120.280 119.914 -0.055 0.000 2.713 2867 V HA 0.764 4.876 4.120 -0.013 0.000 0.307 2867 V C 0.465 176.503 176.094 -0.094 0.000 1.052 2867 V CA -0.284 61.931 62.300 -0.142 0.000 0.967 2867 V CB 1.891 33.570 31.823 -0.239 0.000 1.019 2867 V HN 0.677 nan 8.190 nan 0.000 0.459 2868 D N 0.545 120.871 120.400 -0.123 0.000 2.798 2868 D HA 0.512 5.145 4.640 -0.013 0.000 0.308 2868 D C -0.622 175.580 176.300 -0.163 0.000 1.187 2868 D CA -0.751 53.189 54.000 -0.101 0.000 1.033 2868 D CB 2.084 42.873 40.800 -0.018 0.000 1.445 2868 D HN 0.416 nan 8.370 nan 0.000 0.550 2869 R N -0.479 119.881 120.500 -0.233 0.000 2.549 2869 R HA 0.632 4.964 4.340 -0.013 0.000 0.267 2869 R C -0.449 175.773 176.300 -0.131 0.000 1.045 2869 R CA -0.531 55.424 56.100 -0.242 0.000 1.115 2869 R CB 0.959 30.967 30.300 -0.487 0.000 1.121 2869 R HN 0.274 nan 8.270 nan 0.000 0.543 2870 c N 1.299 119.886 118.600 -0.021 0.000 2.358 2870 c HA 0.385 4.947 4.570 -0.013 0.000 0.342 2870 c C -0.225 173.884 174.090 0.031 0.000 1.234 2870 c CA -1.016 55.314 56.329 0.002 0.000 1.969 2870 c CB -0.298 42.279 42.510 0.112 0.000 2.346 2870 c HN 0.618 nan 8.230 nan 0.000 0.525 2871 Y N 0.803 121.139 120.300 0.059 0.000 2.411 2871 Y HA 0.118 4.661 4.550 -0.011 0.000 0.333 2871 Y C 1.579 177.473 175.900 -0.010 0.000 1.186 2871 Y CA -0.175 57.863 58.100 -0.103 0.000 1.381 2871 Y CB 0.499 38.866 38.460 -0.156 0.000 1.273 2871 Y HN 0.524 nan 8.280 nan 0.000 0.546 2872 V N 2.522 122.507 119.914 0.119 0.000 2.392 2872 V HA -0.183 3.929 4.120 -0.013 0.000 0.249 2872 V C 0.318 176.495 176.094 0.139 0.000 1.059 2872 V CA 1.194 63.566 62.300 0.121 0.000 1.051 2872 V CB -0.421 31.434 31.823 0.052 0.000 0.658 2872 V HN 0.491 nan 8.190 nan 0.000 0.455 2873 V N -0.636 119.337 119.914 0.098 0.000 2.577 2873 V HA 0.847 4.959 4.120 -0.013 0.000 0.303 2873 V C -0.220 175.921 176.094 0.078 0.000 1.042 2873 V CA -0.130 62.218 62.300 0.080 0.000 0.872 2873 V CB 1.323 33.164 31.823 0.029 0.000 0.998 2873 V HN 0.287 nan 8.190 nan 0.000 0.423 2874 A N 4.598 127.504 122.820 0.144 0.000 2.479 2874 A HA 0.995 5.307 4.320 -0.013 0.000 0.296 2874 A C -0.898 176.860 177.584 0.290 0.000 1.121 2874 A CA -0.706 51.451 52.037 0.199 0.000 0.743 2874 A CB 2.215 21.402 19.000 0.313 0.000 1.323 2874 A HN 0.893 nan 8.150 nan 0.000 0.415 2875 Q N 0.104 119.999 119.800 0.159 0.000 2.456 2875 Q HA 0.580 4.912 4.340 -0.013 0.000 0.283 2875 Q C -0.733 174.916 176.000 -0.585 0.000 1.084 2875 Q CA -0.811 54.915 55.803 -0.127 0.000 0.801 2875 Q CB 1.583 30.344 28.738 0.038 0.000 1.434 2875 Q HN 0.728 nan 8.270 nan 0.000 0.419 2876 E N 0.143 119.532 120.200 -1.351 0.000 2.480 2876 E HA 0.376 4.718 4.350 -0.013 0.000 0.258 2876 E C -0.374 176.064 176.600 -0.271 0.000 0.984 2876 E CA 0.994 56.808 56.400 -0.977 0.000 0.930 2876 E CB 0.026 29.200 29.700 -0.876 0.000 0.936 2876 E HN 0.818 nan 8.360 nan 0.000 0.466 2877 G N 2.486 111.281 108.800 -0.009 0.000 2.368 2877 G HA2 0.034 3.986 3.960 -0.013 0.000 0.302 2877 G HA3 0.034 3.986 3.960 -0.013 0.000 0.302 2877 G C -1.068 174.001 174.900 0.282 0.000 1.329 2877 G CA -0.686 44.538 45.100 0.208 0.000 0.935 2877 G HN 0.437 nan 8.290 nan 0.000 0.590 2878 T N 0.856 115.617 114.554 0.345 0.000 2.792 2878 T HA 0.545 4.888 4.350 -0.013 0.000 0.280 2878 T C -0.846 174.145 174.700 0.484 0.000 0.990 2878 T CA -0.169 62.111 62.100 0.299 0.000 0.960 2878 T CB 1.174 70.117 68.868 0.125 0.000 0.939 2878 T HN 0.624 nan 8.240 nan 0.000 0.439 2879 F N 4.002 124.118 119.950 0.277 0.000 2.412 2879 F HA 0.602 5.121 4.527 -0.013 0.000 0.348 2879 F C -1.207 174.770 175.800 0.295 0.000 1.102 2879 F CA -1.553 56.650 58.000 0.339 0.000 1.196 2879 F CB 0.248 39.419 39.000 0.285 0.000 1.144 2879 F HN 0.416 nan 8.300 nan 0.000 0.541 2880 F N 5.238 124.904 119.950 -0.473 0.000 2.445 2880 F HA 0.240 4.760 4.527 -0.012 0.000 0.348 2880 F C 1.028 176.298 175.800 -0.884 0.000 1.125 2880 F CA -0.768 57.001 58.000 -0.386 0.000 0.983 2880 F CB 1.401 40.409 39.000 0.013 0.000 1.198 2880 F HN 0.618 nan 8.300 nan 0.000 0.436 2881 E N 1.552 121.442 120.200 -0.517 0.000 2.418 2881 E HA 0.161 4.503 4.350 -0.013 0.000 0.197 2881 E C 1.379 177.908 176.600 -0.118 0.000 1.026 2881 E CA 0.825 57.014 56.400 -0.353 0.000 0.862 2881 E CB 0.107 29.863 29.700 0.092 0.000 0.799 2881 E HN 0.876 nan 8.360 nan 0.000 0.518 2882 G N 0.962 109.724 108.800 -0.063 0.000 2.163 2882 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.213 2882 G HA3 -0.312 3.640 3.960 -0.013 0.000 0.213 2882 G C 0.967 175.880 174.900 0.022 0.000 0.991 2882 G CA 0.506 45.593 45.100 -0.021 0.000 0.653 2882 G HN 0.530 nan 8.290 nan 0.000 0.518 2883 S N -1.413 114.309 115.700 0.037 0.000 2.520 2883 S HA 0.632 5.094 4.470 -0.013 0.000 0.219 2883 S C 1.340 175.972 174.600 0.054 0.000 1.028 2883 S CA 0.969 59.194 58.200 0.041 0.000 0.921 2883 S CB 0.995 64.219 63.200 0.040 0.000 0.844 2883 S HN 1.679 nan 8.310 nan 0.000 0.495 2884 G N 0.369 109.203 108.800 0.056 0.000 3.354 2884 G HA2 0.660 4.613 3.960 -0.013 0.000 0.174 2884 G HA3 0.660 4.613 3.960 -0.013 0.000 0.174 2884 G C -1.046 173.985 174.900 0.218 0.000 1.140 2884 G CA -0.238 44.904 45.100 0.069 0.000 0.897 2884 G HN 0.769 nan 8.290 nan 0.000 0.685 2885 Y N -2.829 117.515 120.300 0.072 0.000 2.852 2885 Y HA 0.743 5.286 4.550 -0.012 0.000 0.350 2885 Y C -0.902 175.009 175.900 0.019 0.000 1.272 2885 Y CA -1.407 56.777 58.100 0.140 0.000 1.086 2885 Y CB 0.849 39.432 38.460 0.205 0.000 1.408 2885 Y HN 1.163 nan 8.280 nan 0.000 0.447 2886 A N 1.008 123.931 122.820 0.171 0.000 2.374 2886 A HA 0.930 5.242 4.320 -0.013 0.000 0.305 2886 A C -1.302 176.232 177.584 -0.083 0.000 1.053 2886 A CA -0.324 51.672 52.037 -0.069 0.000 0.726 2886 A CB 0.983 19.921 19.000 -0.103 0.000 1.229 2886 A HN 1.740 nan 8.150 nan 0.000 0.431 2887 A N 2.213 124.803 122.820 -0.383 0.000 2.303 2887 A HA 0.759 5.071 4.320 -0.013 0.000 0.320 2887 A C -1.082 176.030 177.584 -0.786 0.000 1.192 2887 A CA -0.288 51.245 52.037 -0.840 0.000 0.821 2887 A CB 0.411 18.623 19.000 -1.312 0.000 1.188 2887 A HN 0.738 nan 8.150 nan 0.000 0.492 2888 L N 1.226 122.238 121.223 -0.351 0.000 2.323 2888 L HA 0.653 4.985 4.340 -0.013 0.000 0.265 2888 L C 0.141 177.147 176.870 0.226 0.000 1.012 2888 L CA -0.451 54.380 54.840 -0.015 0.000 0.820 2888 L CB 1.684 43.716 42.059 -0.045 0.000 1.334 2888 L HN 0.788 nan 8.230 nan 0.000 0.427 2889 V N 1.299 121.372 119.914 0.264 0.000 5.999 2889 V HA -0.239 3.873 4.120 -0.013 0.000 0.275 2889 V C 1.551 177.746 176.094 0.169 0.000 0.606 2889 V CA 1.011 63.427 62.300 0.194 0.000 0.836 2889 V CB -1.646 30.278 31.823 0.168 0.000 0.869 2889 V HN 0.984 nan 8.190 nan 0.000 0.497 2890 K N 2.102 122.477 120.400 -0.041 0.000 2.209 2890 K HA -0.186 4.126 4.320 -0.013 0.000 0.204 2890 K C 2.042 178.515 176.600 -0.211 0.000 1.048 2890 K CA 1.632 57.608 56.287 -0.518 0.000 0.940 2890 K CB 0.173 32.047 32.500 -1.044 0.000 0.729 2890 K HN 0.930 nan 8.250 nan 0.000 0.451 2891 E N 0.265 120.410 120.200 -0.090 0.000 2.418 2891 E HA -0.032 4.310 4.350 -0.013 0.000 0.197 2891 E C 0.477 177.080 176.600 0.004 0.000 1.026 2891 E CA 0.963 57.337 56.400 -0.043 0.000 0.862 2891 E CB -0.094 29.593 29.700 -0.021 0.000 0.799 2891 E HN 0.298 nan 8.360 nan 0.000 0.518 2892 G N 0.461 109.292 108.800 0.052 0.000 2.770 2892 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.686 2892 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.686 2892 G C -1.722 173.262 174.900 0.140 0.000 1.180 2892 G CA -0.350 44.806 45.100 0.094 0.000 0.767 2892 G HN 0.245 nan 8.290 nan 0.000 0.646 2893 Y N 1.635 121.961 120.300 0.042 0.000 2.393 2893 Y HA 0.700 5.242 4.550 -0.013 0.000 0.341 2893 Y C 0.222 176.144 175.900 0.036 0.000 0.988 2893 Y CA -0.968 57.155 58.100 0.039 0.000 1.078 2893 Y CB 1.682 40.171 38.460 0.048 0.000 1.203 2893 Y HN 0.487 nan 8.280 nan 0.000 0.453 2894 K N 5.455 125.548 120.400 -0.512 0.000 2.389 2894 K HA 0.321 4.633 4.320 -0.013 0.000 0.261 2894 K C 0.249 176.658 176.600 -0.318 0.000 1.014 2894 K CA -0.428 55.687 56.287 -0.287 0.000 0.920 2894 K CB 1.806 34.174 32.500 -0.221 0.000 1.149 2894 K HN 0.581 nan 8.250 nan 0.000 0.444 2895 V N 2.759 122.652 119.914 -0.034 0.000 2.307 2895 V HA -0.251 3.861 4.120 -0.013 0.000 0.245 2895 V C 1.159 177.267 176.094 0.024 0.000 1.045 2895 V CA 1.240 63.591 62.300 0.085 0.000 1.024 2895 V CB -0.676 31.239 31.823 0.154 0.000 0.651 2895 V HN 0.905 nan 8.190 nan 0.000 0.449 2896 R N -1.965 118.535 120.500 -0.001 0.000 3.964 2896 R HA -0.246 4.086 4.340 -0.013 0.000 0.391 2896 R C 0.947 177.257 176.300 0.016 0.000 0.241 2896 R CA 1.687 57.782 56.100 -0.008 0.000 1.259 2896 R CB -2.069 28.213 30.300 -0.030 0.000 1.039 2896 R HN 0.285 nan 8.270 nan 0.000 0.544 2897 L N 0.625 121.856 121.223 0.014 0.000 2.102 2897 L HA 0.192 4.524 4.340 -0.013 0.000 0.202 2897 L C 1.123 178.021 176.870 0.047 0.000 1.076 2897 L CA 1.743 56.595 54.840 0.021 0.000 0.761 2897 L CB -0.314 41.749 42.059 0.007 0.000 0.921 2897 L HN 0.432 nan 8.230 nan 0.000 0.444 2898 D N -0.487 119.954 120.400 0.069 0.000 2.498 2898 D HA 0.523 5.155 4.640 -0.013 0.000 0.247 2898 D C -1.627 174.772 176.300 0.165 0.000 1.070 2898 D CA -0.370 53.702 54.000 0.120 0.000 0.842 2898 D CB 2.377 43.252 40.800 0.126 0.000 1.361 2898 D HN -0.143 nan 8.370 nan 0.000 0.484 2899 L N 2.670 124.038 121.223 0.240 0.000 2.611 2899 L HA 0.295 4.627 4.340 -0.013 0.000 0.260 2899 L C -1.875 175.147 176.870 0.253 0.000 0.924 2899 L CA -0.313 54.664 54.840 0.228 0.000 0.901 2899 L CB 1.966 44.168 42.059 0.238 0.000 1.369 2899 L HN 0.416 nan 8.230 nan 0.000 0.415 2900 Q N 4.839 124.699 119.800 0.099 0.000 2.333 2900 Q HA 0.651 4.983 4.340 -0.013 0.000 0.265 2900 Q C -1.539 174.433 176.000 -0.048 0.000 0.989 2900 Q CA -0.593 55.188 55.803 -0.038 0.000 0.842 2900 Q CB 1.514 30.088 28.738 -0.274 0.000 1.262 2900 Q HN 0.759 nan 8.270 nan 0.000 0.451 2901 I N 3.059 123.581 120.570 -0.080 0.000 2.378 2901 I HA 0.392 4.554 4.170 -0.013 0.000 0.291 2901 I C -0.523 175.519 176.117 -0.126 0.000 0.992 2901 I CA -0.443 60.793 61.300 -0.107 0.000 1.154 2901 I CB 2.183 40.101 38.000 -0.136 0.000 1.315 2901 I HN 0.531 nan 8.210 nan 0.000 0.448 2902 T N 7.207 121.705 114.554 -0.094 0.000 2.893 2902 T HA 0.822 5.164 4.350 -0.013 0.000 0.293 2902 T C -0.790 173.880 174.700 -0.050 0.000 1.027 2902 T CA -0.538 61.515 62.100 -0.077 0.000 0.988 2902 T CB 2.082 70.907 68.868 -0.072 0.000 1.043 2902 T HN 0.455 nan 8.240 nan 0.000 0.461 2903 L N -0.392 120.819 121.223 -0.020 0.000 2.940 2903 L HA 0.784 5.116 4.340 -0.013 0.000 0.270 2903 L C -1.548 175.371 176.870 0.082 0.000 1.030 2903 L CA -0.950 53.903 54.840 0.022 0.000 0.928 2903 L CB 1.500 43.571 42.059 0.020 0.000 1.506 2903 L HN 0.534 nan 8.230 nan 0.000 0.405 2904 E N 0.647 120.924 120.200 0.129 0.000 2.238 2904 E HA 0.761 5.103 4.350 -0.013 0.000 0.267 2904 E C -1.743 175.154 176.600 0.495 0.000 0.887 2904 E CA -0.555 55.969 56.400 0.206 0.000 0.769 2904 E CB 2.694 32.418 29.700 0.039 0.000 1.187 2904 E HN 0.573 nan 8.360 nan 0.000 0.416 2905 F N -0.308 119.904 119.950 0.437 0.000 2.626 2905 F HA 0.694 5.212 4.527 -0.014 0.000 0.311 2905 F C -1.261 174.609 175.800 0.117 0.000 1.088 2905 F CA -1.224 56.967 58.000 0.318 0.000 0.949 2905 F CB 1.355 40.401 39.000 0.076 0.000 1.322 2905 F HN 0.367 nan 8.300 nan 0.000 0.461 2906 R N 1.331 121.830 120.500 -0.001 0.000 2.604 2906 R HA 0.828 5.160 4.340 -0.013 0.000 0.281 2906 R C -1.782 174.555 176.300 0.062 0.000 1.020 2906 R CA -0.670 55.246 56.100 -0.307 0.000 0.899 2906 R CB 1.983 31.569 30.300 -1.189 0.000 1.205 2906 R HN 1.022 nan 8.270 nan 0.000 0.450 2907 T N -0.047 114.562 114.554 0.091 0.000 2.830 2907 T HA 0.305 4.648 4.350 -0.013 0.000 0.322 2907 T C -0.524 174.169 174.700 -0.012 0.000 1.501 2907 T CA -0.140 61.956 62.100 -0.007 0.000 1.036 2907 T CB 1.792 70.672 68.868 0.019 0.000 1.379 2907 T HN 0.783 nan 8.240 nan 0.000 0.493 2908 T N -0.460 114.054 114.554 -0.068 0.000 3.296 2908 T HA 0.500 4.842 4.350 -0.013 0.000 0.285 2908 T C 0.253 174.926 174.700 -0.045 0.000 1.014 2908 T CA -0.272 61.804 62.100 -0.040 0.000 0.920 2908 T CB 0.088 68.928 68.868 -0.046 0.000 1.143 2908 T HN 0.493 nan 8.240 nan 0.000 0.522 2909 S N 0.133 115.797 115.700 -0.060 0.000 2.542 2909 S HA 0.497 4.959 4.470 -0.013 0.000 0.293 2909 S C 0.501 175.090 174.600 -0.018 0.000 1.089 2909 S CA -0.844 57.323 58.200 -0.056 0.000 0.961 2909 S CB 1.662 64.796 63.200 -0.110 0.000 1.062 2909 S HN 0.331 nan 8.310 nan 0.000 0.483 2910 K N 1.799 122.194 120.400 -0.009 0.000 2.400 2910 K HA 0.182 4.494 4.320 -0.013 0.000 0.194 2910 K C -0.413 176.192 176.600 0.008 0.000 1.033 2910 K CA 0.394 56.684 56.287 0.005 0.000 1.021 2910 K CB -0.046 32.454 32.500 0.001 0.000 0.808 2910 K HN 0.477 nan 8.250 nan 0.000 0.505 2911 N N -0.121 118.582 118.700 0.005 0.000 2.310 2911 N HA 0.499 5.231 4.740 -0.013 0.000 0.292 2911 N C -1.170 174.361 175.510 0.034 0.000 1.049 2911 N CA -0.586 52.474 53.050 0.016 0.000 0.849 2911 N CB 2.407 40.901 38.487 0.011 0.000 1.532 2911 N HN 0.090 nan 8.380 nan 0.000 0.479 2912 G N 0.104 108.942 108.800 0.065 0.000 2.476 2912 G HA2 0.294 4.246 3.960 -0.013 0.000 0.309 2912 G HA3 0.294 4.246 3.960 -0.013 0.000 0.309 2912 G C -1.443 173.507 174.900 0.084 0.000 1.575 2912 G CA -0.568 44.609 45.100 0.129 0.000 0.913 2912 G HN 0.388 nan 8.290 nan 0.000 0.623 2913 V N 3.023 122.986 119.914 0.081 0.000 2.614 2913 V HA 0.258 4.370 4.120 -0.013 0.000 0.291 2913 V C 1.202 177.241 176.094 -0.092 0.000 1.049 2913 V CA 0.050 62.377 62.300 0.046 0.000 1.038 2913 V CB 1.299 33.217 31.823 0.160 0.000 0.980 2913 V HN 0.708 nan 8.190 nan 0.000 0.481 2914 L N 4.231 125.342 121.223 -0.186 0.000 2.347 2914 L HA 0.466 4.798 4.340 -0.013 0.000 0.196 2914 L C 0.256 177.009 176.870 -0.195 0.000 1.072 2914 L CA 0.663 55.284 54.840 -0.365 0.000 0.817 2914 L CB 0.345 42.138 42.059 -0.445 0.000 1.029 2914 L HN 0.454 nan 8.230 nan 0.000 0.478 2915 L N -0.772 120.397 121.223 -0.089 0.000 2.556 2915 L HA 0.745 5.077 4.340 -0.013 0.000 0.257 2915 L C -1.564 175.317 176.870 0.019 0.000 0.955 2915 L CA -0.455 54.370 54.840 -0.024 0.000 0.850 2915 L CB 2.337 44.362 42.059 -0.056 0.000 1.398 2915 L HN -0.030 nan 8.230 nan 0.000 0.412 2916 G N 4.087 112.912 108.800 0.042 0.000 2.753 2916 G HA2 0.651 4.603 3.960 -0.013 0.000 0.297 2916 G HA3 0.651 4.603 3.960 -0.013 0.000 0.297 2916 G C -1.832 173.103 174.900 0.059 0.000 1.430 2916 G CA -0.369 44.739 45.100 0.013 0.000 1.040 2916 G HN 0.520 nan 8.290 nan 0.000 0.530 2917 I N 1.676 122.279 120.570 0.055 0.000 2.468 2917 I HA 0.515 4.677 4.170 -0.013 0.000 0.284 2917 I C -0.293 175.856 176.117 0.054 0.000 1.038 2917 I CA -0.663 60.695 61.300 0.096 0.000 1.083 2917 I CB 2.078 40.160 38.000 0.136 0.000 1.223 2917 I HN 0.453 nan 8.210 nan 0.000 0.443 2918 S N 3.973 119.691 115.700 0.030 0.000 2.549 2918 S HA 0.660 5.122 4.470 -0.013 0.000 0.280 2918 S C -0.295 174.306 174.600 0.003 0.000 1.109 2918 S CA -0.493 57.700 58.200 -0.012 0.000 0.905 2918 S CB 1.781 64.925 63.200 -0.092 0.000 1.081 2918 S HN 0.673 nan 8.310 nan 0.000 0.477 2919 S N 2.662 118.361 115.700 -0.000 0.000 2.645 2919 S HA 0.644 5.106 4.470 -0.013 0.000 0.266 2919 S C 1.140 175.732 174.600 -0.013 0.000 1.258 2919 S CA -0.162 58.041 58.200 0.004 0.000 0.990 2919 S CB 1.017 64.219 63.200 0.003 0.000 0.967 2919 S HN 1.226 nan 8.310 nan 0.000 0.556 2920 A N 0.366 123.183 122.820 -0.006 0.000 2.235 2920 A HA 0.163 4.476 4.320 -0.013 0.000 0.208 2920 A C 1.406 178.981 177.584 -0.015 0.000 1.172 2920 A CA 0.395 52.425 52.037 -0.012 0.000 0.786 2920 A CB -0.438 18.563 19.000 0.002 0.000 0.804 2920 A HN 0.819 nan 8.150 nan 0.000 0.479 2921 K N -1.705 118.686 120.400 -0.015 0.000 4.259 2921 K HA 0.394 4.706 4.320 -0.013 0.000 0.182 2921 K C 1.149 177.735 176.600 -0.023 0.000 1.151 2921 K CA 0.494 56.772 56.287 -0.016 0.000 1.809 2921 K CB -0.015 32.478 32.500 -0.011 0.000 2.506 2921 K HN 0.011 nan 8.250 nan 0.000 0.516 2922 V N 0.887 120.788 119.914 -0.021 0.000 2.854 2922 V HA 0.028 4.140 4.120 -0.013 0.000 0.236 2922 V C -0.437 175.642 176.094 -0.025 0.000 1.157 2922 V CA 0.257 62.541 62.300 -0.026 0.000 1.187 2922 V CB -0.049 31.760 31.823 -0.023 0.000 0.949 2922 V HN 0.361 nan 8.190 nan 0.000 0.488 2923 D N 1.727 122.117 120.400 -0.017 0.000 2.531 2923 D HA 0.471 5.103 4.640 -0.013 0.000 0.239 2923 D C 0.021 176.316 176.300 -0.007 0.000 1.144 2923 D CA 1.285 55.278 54.000 -0.011 0.000 0.869 2923 D CB 0.594 41.391 40.800 -0.004 0.000 1.160 2923 D HN 0.578 nan 8.370 nan 0.000 0.484 2924 A N 1.896 124.712 122.820 -0.006 0.000 2.567 2924 A HA 0.637 4.949 4.320 -0.013 0.000 0.291 2924 A C -1.258 176.333 177.584 0.012 0.000 1.048 2924 A CA -0.921 51.117 52.037 0.002 0.000 0.661 2924 A CB 0.771 19.755 19.000 -0.027 0.000 1.288 2924 A HN 0.547 nan 8.150 nan 0.000 0.424 2925 I N -1.825 118.770 120.570 0.042 0.000 2.865 2925 I HA 0.981 5.143 4.170 -0.013 0.000 0.302 2925 I C -0.093 176.088 176.117 0.108 0.000 1.140 2925 I CA -0.802 60.544 61.300 0.077 0.000 1.021 2925 I CB 2.441 40.531 38.000 0.149 0.000 1.233 2925 I HN 1.242 nan 8.210 nan 0.000 0.427 2926 G N 3.947 112.850 108.800 0.172 0.000 2.718 2926 G HA2 0.661 4.613 3.960 -0.013 0.000 0.295 2926 G HA3 0.661 4.613 3.960 -0.013 0.000 0.295 2926 G C -2.406 172.630 174.900 0.227 0.000 1.421 2926 G CA -0.657 44.546 45.100 0.171 0.000 0.902 2926 G HN 0.590 nan 8.290 nan 0.000 0.501 2927 L N 1.017 122.311 121.223 0.118 0.000 2.409 2927 L HA 0.754 5.086 4.340 -0.013 0.000 0.272 2927 L C -0.430 176.424 176.870 -0.026 0.000 0.980 2927 L CA -0.542 54.320 54.840 0.037 0.000 0.826 2927 L CB 1.772 43.797 42.059 -0.057 0.000 1.268 2927 L HN 0.871 nan 8.230 nan 0.000 0.407 2928 E N 4.217 124.393 120.200 -0.039 0.000 2.430 2928 E HA 0.556 4.898 4.350 -0.013 0.000 0.279 2928 E C -1.393 175.167 176.600 -0.066 0.000 1.003 2928 E CA -0.893 55.482 56.400 -0.043 0.000 0.801 2928 E CB 2.042 31.775 29.700 0.056 0.000 1.313 2928 E HN 0.383 nan 8.360 nan 0.000 0.459 2929 I N 1.704 122.233 120.570 -0.070 0.000 2.355 2929 I HA 0.363 4.525 4.170 -0.013 0.000 0.288 2929 I C -1.013 175.104 176.117 0.000 0.000 0.999 2929 I CA -1.169 60.097 61.300 -0.056 0.000 1.163 2929 I CB 1.669 39.616 38.000 -0.088 0.000 1.316 2929 I HN 0.284 nan 8.210 nan 0.000 0.454 2930 V N 5.320 125.241 119.914 0.012 0.000 2.482 2930 V HA 0.265 4.377 4.120 -0.013 0.000 0.295 2930 V C -0.311 175.790 176.094 0.013 0.000 1.026 2930 V CA -0.602 61.712 62.300 0.023 0.000 0.856 2930 V CB 1.444 33.294 31.823 0.045 0.000 1.001 2930 V HN 0.815 nan 8.190 nan 0.000 0.424 2931 D N 4.308 124.713 120.400 0.008 0.000 2.723 2931 D HA -0.195 4.437 4.640 -0.013 0.000 0.236 2931 D C 1.302 177.599 176.300 -0.006 0.000 1.138 2931 D CA 1.616 55.617 54.000 0.001 0.000 0.676 2931 D CB -1.005 39.795 40.800 0.000 0.000 1.069 2931 D HN 1.445 nan 8.370 nan 0.000 0.430 2932 G N -0.809 107.990 108.800 -0.001 0.000 2.179 2932 G HA2 -0.367 3.585 3.960 -0.013 0.000 0.260 2932 G HA3 -0.367 3.585 3.960 -0.013 0.000 0.260 2932 G C 0.331 175.222 174.900 -0.014 0.000 0.977 2932 G CA 0.930 46.028 45.100 -0.004 0.000 0.641 2932 G HN 0.499 nan 8.290 nan 0.000 0.533 2933 K N -0.401 119.991 120.400 -0.014 0.000 2.208 2933 K HA 0.714 5.026 4.320 -0.013 0.000 0.247 2933 K C -0.180 176.435 176.600 0.025 0.000 0.953 2933 K CA -0.844 55.433 56.287 -0.017 0.000 0.837 2933 K CB 2.794 35.273 32.500 -0.036 0.000 1.131 2933 K HN 0.039 nan 8.250 nan 0.000 0.431 2934 V N 3.668 123.635 119.914 0.087 0.000 2.394 2934 V HA 0.391 4.503 4.120 -0.013 0.000 0.282 2934 V C -0.566 175.556 176.094 0.048 0.000 1.031 2934 V CA -0.777 61.563 62.300 0.068 0.000 0.881 2934 V CB 0.805 32.709 31.823 0.134 0.000 0.982 2934 V HN 0.510 nan 8.190 nan 0.000 0.451 2935 L N 5.123 126.329 121.223 -0.029 0.000 2.346 2935 L HA 0.595 4.927 4.340 -0.013 0.000 0.276 2935 L C -1.079 175.692 176.870 -0.165 0.000 1.006 2935 L CA -0.478 54.279 54.840 -0.139 0.000 0.817 2935 L CB 2.014 43.929 42.059 -0.240 0.000 1.272 2935 L HN 0.546 nan 8.230 nan 0.000 0.421 2936 F N 3.488 123.222 119.950 -0.360 0.000 2.430 2936 F HA 0.464 4.983 4.527 -0.013 0.000 0.362 2936 F C -0.380 175.255 175.800 -0.275 0.000 1.103 2936 F CA -0.635 57.215 58.000 -0.250 0.000 1.045 2936 F CB 0.348 39.287 39.000 -0.102 0.000 1.276 2936 F HN 0.374 nan 8.300 nan 0.000 0.444 2937 H N 4.692 123.729 119.070 -0.055 0.000 2.479 2937 H HA 0.750 5.298 4.556 -0.013 0.000 0.335 2937 H C -0.768 174.367 175.328 -0.322 0.000 1.142 2937 H CA -0.763 55.173 56.048 -0.187 0.000 1.234 2937 H CB 2.333 32.054 29.762 -0.069 0.000 1.503 2937 H HN 0.365 nan 8.280 nan 0.000 0.510 2938 V N 2.787 122.597 119.914 -0.173 0.000 2.808 2938 V HA 0.193 4.305 4.120 -0.013 0.000 0.308 2938 V C -0.345 175.698 176.094 -0.086 0.000 1.099 2938 V CA -0.904 61.286 62.300 -0.183 0.000 0.920 2938 V CB 2.486 34.118 31.823 -0.318 0.000 1.014 2938 V HN 0.730 nan 8.190 nan 0.000 0.425 2939 N N 3.066 121.734 118.700 -0.054 0.000 2.519 2939 N HA 0.331 5.063 4.740 -0.013 0.000 0.286 2939 N C -0.471 175.022 175.510 -0.028 0.000 1.079 2939 N CA -0.334 52.693 53.050 -0.039 0.000 0.878 2939 N CB 1.664 40.128 38.487 -0.038 0.000 1.375 2939 N HN 0.638 nan 8.380 nan 0.000 0.514 2940 N N 1.848 120.533 118.700 -0.026 0.000 2.276 2940 N HA 0.163 4.895 4.740 -0.013 0.000 0.212 2940 N C 0.919 176.418 175.510 -0.017 0.000 1.127 2940 N CA 0.615 53.653 53.050 -0.020 0.000 0.834 2940 N CB 0.625 39.099 38.487 -0.023 0.000 1.014 2940 N HN 0.868 nan 8.380 nan 0.000 0.491 2941 G N -0.045 108.745 108.800 -0.018 0.000 2.179 2941 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.220 2941 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.220 2941 G C 0.546 175.437 174.900 -0.014 0.000 0.990 2941 G CA 0.131 45.221 45.100 -0.015 0.000 0.646 2941 G HN 0.500 nan 8.290 nan 0.000 0.517 2942 A N -0.349 122.462 122.820 -0.016 0.000 2.571 2942 A HA 0.796 5.108 4.320 -0.013 0.000 0.274 2942 A C 1.340 178.912 177.584 -0.020 0.000 1.196 2942 A CA 1.283 53.311 52.037 -0.016 0.000 0.957 2942 A CB 0.330 19.324 19.000 -0.011 0.000 1.150 2942 A HN 2.416 nan 8.150 nan 0.000 0.539 2943 G N -0.444 108.342 108.800 -0.023 0.000 2.428 2943 G HA2 0.144 4.096 3.960 -0.013 0.000 0.681 2943 G HA3 0.144 4.096 3.960 -0.013 0.000 0.681 2943 G C -0.557 174.327 174.900 -0.027 0.000 1.340 2943 G CA -0.553 44.532 45.100 -0.025 0.000 0.915 2943 G HN 0.630 nan 8.290 nan 0.000 0.645 2944 R N 0.185 120.665 120.500 -0.033 0.000 2.442 2944 R HA 0.508 4.840 4.340 -0.013 0.000 0.291 2944 R C 0.017 176.310 176.300 -0.012 0.000 1.069 2944 R CA -0.193 55.887 56.100 -0.033 0.000 1.022 2944 R CB 0.113 30.378 30.300 -0.060 0.000 0.976 2944 R HN 0.436 nan 8.270 nan 0.000 0.443 2945 I N 3.610 124.170 120.570 -0.017 0.000 2.378 2945 I HA 0.256 4.418 4.170 -0.013 0.000 0.291 2945 I C -0.424 175.682 176.117 -0.019 0.000 0.992 2945 I CA -0.588 60.701 61.300 -0.019 0.000 1.154 2945 I CB 2.296 40.271 38.000 -0.042 0.000 1.315 2945 I HN 0.590 nan 8.210 nan 0.000 0.448 2946 T N 4.997 119.562 114.554 0.017 0.000 2.841 2946 T HA 0.623 4.965 4.350 -0.013 0.000 0.285 2946 T C -0.437 174.263 174.700 -0.001 0.000 0.991 2946 T CA -0.553 61.564 62.100 0.030 0.000 0.966 2946 T CB 1.729 70.702 68.868 0.174 0.000 0.962 2946 T HN 0.639 nan 8.240 nan 0.000 0.438 2947 A N 2.861 125.671 122.820 -0.017 0.000 2.271 2947 A HA 0.719 5.031 4.320 -0.013 0.000 0.317 2947 A C 0.115 177.738 177.584 0.065 0.000 1.245 2947 A CA -0.584 51.487 52.037 0.057 0.000 0.857 2947 A CB 0.493 19.578 19.000 0.141 0.000 1.175 2947 A HN 0.692 nan 8.150 nan 0.000 0.512 2948 T N 2.332 116.929 114.554 0.071 0.000 2.792 2948 T HA 0.445 4.787 4.350 -0.013 0.000 0.280 2948 T C -1.319 173.457 174.700 0.127 0.000 0.990 2948 T CA 0.006 62.150 62.100 0.073 0.000 0.960 2948 T CB 0.642 69.534 68.868 0.039 0.000 0.939 2948 T HN 0.486 nan 8.240 nan 0.000 0.439 2949 Y N 3.430 123.736 120.300 0.011 0.000 2.334 2949 Y HA 0.520 5.062 4.550 -0.013 0.000 0.336 2949 Y C -0.221 175.684 175.900 0.009 0.000 0.960 2949 Y CA -1.002 57.106 58.100 0.014 0.000 1.164 2949 Y CB 1.074 39.545 38.460 0.019 0.000 1.155 2949 Y HN 0.578 nan 8.280 nan 0.000 0.478 2950 Q N 9.257 128.692 119.800 -0.607 0.000 2.341 2950 Q HA 0.503 4.836 4.340 -0.013 0.000 0.268 2950 Q C -2.684 172.895 176.000 -0.702 0.000 1.013 2950 Q CA -2.327 53.155 55.803 -0.535 0.000 0.798 2950 Q CB 1.665 30.262 28.738 -0.235 0.000 1.253 2950 Q HN 0.505 nan 8.270 nan 0.000 0.457 2951 P HA 0.121 nan 4.420 nan 0.000 0.274 2951 P C -0.255 176.943 177.300 -0.171 0.000 1.246 2951 P CA -0.220 62.662 63.100 -0.364 0.000 0.795 2951 P CB 1.102 32.691 31.700 -0.184 0.000 1.006 2952 R N 0.778 121.229 120.500 -0.082 0.000 2.103 2952 R HA -0.023 4.309 4.340 -0.013 0.000 0.242 2952 R C 1.029 177.305 176.300 -0.040 0.000 1.142 2952 R CA 1.485 57.558 56.100 -0.045 0.000 0.960 2952 R CB -0.672 29.622 30.300 -0.010 0.000 0.858 2952 R HN 0.569 nan 8.270 nan 0.000 0.439 2953 A N -0.051 122.750 122.820 -0.032 0.000 2.324 2953 A HA 0.607 4.919 4.320 -0.013 0.000 0.330 2953 A C 0.823 178.388 177.584 -0.032 0.000 1.165 2953 A CA -0.061 51.963 52.037 -0.022 0.000 0.813 2953 A CB 1.387 20.385 19.000 -0.004 0.000 1.197 2953 A HN 0.233 nan 8.150 nan 0.000 0.484 2954 A N 1.988 124.791 122.820 -0.027 0.000 1.933 2954 A HA -0.131 4.181 4.320 -0.013 0.000 0.218 2954 A C 1.867 179.442 177.584 -0.015 0.000 1.175 2954 A CA 1.940 53.961 52.037 -0.027 0.000 0.628 2954 A CB -0.335 18.653 19.000 -0.020 0.000 0.814 2954 A HN 0.957 nan 8.150 nan 0.000 0.444 2955 R N -0.197 120.300 120.500 -0.005 0.000 2.334 2955 R HA 0.547 4.879 4.340 -0.013 0.000 0.220 2955 R C 1.465 177.775 176.300 0.018 0.000 0.917 2955 R CA 0.932 57.036 56.100 0.007 0.000 1.073 2955 R CB -1.175 29.130 30.300 0.008 0.000 1.056 2955 R HN 0.217 nan 8.270 nan 0.000 0.506 2956 A N 1.656 124.481 122.820 0.009 0.000 1.892 2956 A HA -0.112 4.200 4.320 -0.013 0.000 0.218 2956 A C 1.985 179.576 177.584 0.010 0.000 1.188 2956 A CA 1.571 53.620 52.037 0.022 0.000 0.631 2956 A CB -0.564 18.442 19.000 0.010 0.000 0.822 2956 A HN 0.371 nan 8.150 nan 0.000 0.447 2957 L N -0.474 120.726 121.223 -0.037 0.000 2.395 2957 L HA -0.078 4.254 4.340 -0.013 0.000 0.218 2957 L C 1.772 178.707 176.870 0.107 0.000 1.130 2957 L CA 0.801 55.576 54.840 -0.107 0.000 0.826 2957 L CB -0.329 41.737 42.059 0.012 0.000 0.941 2957 L HN 0.740 nan 8.230 nan 0.000 0.451 2958 c N -1.690 116.966 118.600 0.093 0.000 2.336 2958 c HA 0.219 4.781 4.570 -0.013 0.000 0.332 2958 c C 1.472 175.602 174.090 0.068 0.000 1.375 2958 c CA -0.720 55.664 56.329 0.092 0.000 1.785 2958 c CB -1.621 40.918 42.510 0.047 0.000 2.407 2958 c HN 0.474 nan 8.230 nan 0.000 0.562 2959 D N -0.047 120.416 120.400 0.106 0.000 2.340 2959 D HA 0.177 4.809 4.640 -0.013 0.000 0.220 2959 D C 1.709 178.014 176.300 0.010 0.000 1.039 2959 D CA 0.699 54.737 54.000 0.063 0.000 0.866 2959 D CB -0.407 40.448 40.800 0.091 0.000 0.913 2959 D HN 0.848 nan 8.370 nan 0.000 0.523 2960 G N 0.137 108.929 108.800 -0.012 0.000 2.184 2960 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.264 2960 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.264 2960 G C 0.216 174.985 174.900 -0.218 0.000 0.975 2960 G CA 0.446 45.480 45.100 -0.111 0.000 0.642 2960 G HN 0.499 nan 8.290 nan 0.000 0.536 2961 K N -1.080 119.195 120.400 -0.209 0.000 2.139 2961 K HA 0.523 4.835 4.320 -0.013 0.000 0.243 2961 K C -0.282 175.980 176.600 -0.564 0.000 0.983 2961 K CA -0.983 55.112 56.287 -0.320 0.000 0.890 2961 K CB 1.038 33.406 32.500 -0.220 0.000 1.090 2961 K HN 0.140 nan 8.250 nan 0.000 0.445 2962 W N 1.525 122.576 121.300 -0.415 0.000 2.218 2962 W HA 0.142 4.793 4.660 -0.014 0.000 0.326 2962 W C 0.503 176.554 176.519 -0.779 0.000 1.276 2962 W CA 0.010 57.075 57.345 -0.466 0.000 1.210 2962 W CB 0.581 29.885 29.460 -0.260 0.000 1.143 2962 W HN 0.297 nan 8.180 nan 0.000 0.563 2963 H N 0.742 119.675 119.070 -0.229 0.000 2.637 2963 H HA 0.312 4.860 4.556 -0.013 0.000 0.363 2963 H C -0.014 175.147 175.328 -0.279 0.000 1.131 2963 H CA -0.744 55.086 56.048 -0.364 0.000 1.183 2963 H CB 1.644 30.974 29.762 -0.719 0.000 1.637 2963 H HN 0.295 nan 8.280 nan 0.000 0.531 2964 T N 0.449 114.984 114.554 -0.033 0.000 2.909 2964 T HA 0.598 4.940 4.350 -0.013 0.000 0.286 2964 T C 0.078 174.786 174.700 0.013 0.000 1.002 2964 T CA -0.900 61.191 62.100 -0.015 0.000 1.074 2964 T CB 1.293 70.142 68.868 -0.033 0.000 0.984 2964 T HN 0.401 nan 8.240 nan 0.000 0.495 2965 L N 1.489 122.733 121.223 0.035 0.000 2.464 2965 L HA 0.516 4.848 4.340 -0.013 0.000 0.266 2965 L C -1.315 175.522 176.870 -0.055 0.000 0.965 2965 L CA -0.621 54.232 54.840 0.021 0.000 0.833 2965 L CB 2.074 44.216 42.059 0.139 0.000 1.296 2965 L HN 0.819 nan 8.230 nan 0.000 0.405 2966 Q N 4.028 123.766 119.800 -0.104 0.000 2.337 2966 Q HA 0.769 5.101 4.340 -0.013 0.000 0.270 2966 Q C -1.180 174.703 176.000 -0.195 0.000 1.043 2966 Q CA -0.705 55.022 55.803 -0.128 0.000 0.794 2966 Q CB 2.665 31.348 28.738 -0.092 0.000 1.281 2966 Q HN 0.693 nan 8.270 nan 0.000 0.446 2967 A N 2.496 125.149 122.820 -0.279 0.000 2.411 2967 A HA 0.405 4.717 4.320 -0.013 0.000 0.285 2967 A C -1.854 175.600 177.584 -0.217 0.000 1.129 2967 A CA -0.439 51.279 52.037 -0.531 0.000 0.736 2967 A CB 0.580 18.847 19.000 -1.222 0.000 1.186 2967 A HN 0.841 nan 8.150 nan 0.000 0.445 2968 H N 2.283 121.313 119.070 -0.067 0.000 2.481 2968 H HA 0.490 5.038 4.556 -0.013 0.000 0.333 2968 H C -0.594 174.877 175.328 0.238 0.000 1.066 2968 H CA -0.511 55.581 56.048 0.074 0.000 1.209 2968 H CB 0.944 30.733 29.762 0.045 0.000 1.445 2968 H HN 0.629 nan 8.280 nan 0.000 0.488 2969 K N 4.067 124.682 120.400 0.358 0.000 2.307 2969 K HA 0.289 4.601 4.320 -0.013 0.000 0.263 2969 K C -1.157 175.423 176.600 -0.035 0.000 0.973 2969 K CA -0.527 55.864 56.287 0.173 0.000 0.846 2969 K CB 1.101 33.753 32.500 0.254 0.000 1.100 2969 K HN 0.698 nan 8.250 nan 0.000 0.438 2970 S N 2.454 118.069 115.700 -0.142 0.000 2.704 2970 S HA 0.358 4.820 4.470 -0.013 0.000 0.296 2970 S C 0.664 175.243 174.600 -0.034 0.000 1.138 2970 S CA -0.922 57.197 58.200 -0.134 0.000 0.875 2970 S CB 1.593 64.635 63.200 -0.263 0.000 1.151 2970 S HN 0.668 nan 8.310 nan 0.000 0.500 2971 K N 0.746 121.140 120.400 -0.010 0.000 2.008 2971 K HA -0.298 4.014 4.320 -0.013 0.000 0.233 2971 K C 0.994 177.637 176.600 0.071 0.000 0.945 2971 K CA 2.555 58.853 56.287 0.019 0.000 1.024 2971 K CB -0.653 31.861 32.500 0.023 0.000 0.687 2971 K HN 0.829 nan 8.250 nan 0.000 0.545 2972 H N 0.399 119.447 119.070 -0.038 0.000 2.507 2972 H HA 0.266 4.814 4.556 -0.013 0.000 0.281 2972 H C -0.821 174.488 175.328 -0.031 0.000 1.160 2972 H CA -0.525 55.507 56.048 -0.027 0.000 0.981 2972 H CB 0.301 30.055 29.762 -0.012 0.000 1.665 2972 H HN 0.075 nan 8.280 nan 0.000 0.554 2973 R N 1.346 121.869 120.500 0.038 0.000 2.626 2973 R HA 0.416 4.748 4.340 -0.013 0.000 0.274 2973 R C -1.943 174.341 176.300 -0.027 0.000 1.031 2973 R CA -0.666 55.409 56.100 -0.042 0.000 0.898 2973 R CB 1.634 31.887 30.300 -0.079 0.000 1.222 2973 R HN 0.246 nan 8.270 nan 0.000 0.455 2974 I N 4.357 124.925 120.570 -0.004 0.000 2.468 2974 I HA 0.342 4.504 4.170 -0.013 0.000 0.285 2974 I C -1.019 175.182 176.117 0.140 0.000 1.039 2974 I CA -0.946 60.392 61.300 0.064 0.000 1.074 2974 I CB 2.231 40.190 38.000 -0.068 0.000 1.228 2974 I HN 0.258 nan 8.210 nan 0.000 0.436 2975 V N 6.854 126.909 119.914 0.235 0.000 2.487 2975 V HA 0.444 4.556 4.120 -0.013 0.000 0.298 2975 V C -0.649 175.557 176.094 0.186 0.000 1.028 2975 V CA -0.675 61.733 62.300 0.180 0.000 0.860 2975 V CB 2.229 34.124 31.823 0.119 0.000 0.991 2975 V HN 0.420 nan 8.190 nan 0.000 0.427 2976 L N 4.928 126.235 121.223 0.139 0.000 2.313 2976 L HA 0.830 5.162 4.340 -0.013 0.000 0.283 2976 L C -0.121 176.728 176.870 -0.034 0.000 1.013 2976 L CA 0.504 55.363 54.840 0.033 0.000 0.816 2976 L CB 1.979 44.102 42.059 0.108 0.000 1.236 2976 L HN 0.722 nan 8.230 nan 0.000 0.419 2977 T N 4.682 119.174 114.554 -0.104 0.000 2.840 2977 T HA 0.630 4.972 4.350 -0.013 0.000 0.287 2977 T C -0.948 173.616 174.700 -0.226 0.000 0.991 2977 T CA -0.419 61.592 62.100 -0.147 0.000 0.964 2977 T CB 1.438 70.253 68.868 -0.087 0.000 0.954 2977 T HN 0.325 nan 8.240 nan 0.000 0.438 2978 V N 3.255 122.912 119.914 -0.427 0.000 2.444 2978 V HA 0.339 4.451 4.120 -0.013 0.000 0.294 2978 V C -0.114 175.775 176.094 -0.341 0.000 1.022 2978 V CA -0.881 61.146 62.300 -0.455 0.000 0.850 2978 V CB 1.461 32.759 31.823 -0.875 0.000 0.992 2978 V HN 0.982 nan 8.190 nan 0.000 0.426 2979 D N 4.229 124.548 120.400 -0.133 0.000 2.751 2979 D HA -0.210 4.422 4.640 -0.013 0.000 0.233 2979 D C 1.347 177.615 176.300 -0.053 0.000 1.149 2979 D CA 1.826 55.798 54.000 -0.045 0.000 0.682 2979 D CB -1.069 39.753 40.800 0.037 0.000 1.068 2979 D HN 1.436 nan 8.370 nan 0.000 0.429 2980 G N -0.771 107.982 108.800 -0.078 0.000 2.225 2980 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.254 2980 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.254 2980 G C 0.134 175.001 174.900 -0.055 0.000 0.988 2980 G CA 0.148 45.217 45.100 -0.052 0.000 0.625 2980 G HN 0.440 nan 8.290 nan 0.000 0.527 2981 N N 1.511 120.151 118.700 -0.100 0.000 2.408 2981 N HA 0.466 5.198 4.740 -0.013 0.000 0.257 2981 N C -0.395 175.057 175.510 -0.095 0.000 1.064 2981 N CA 0.267 53.282 53.050 -0.059 0.000 0.952 2981 N CB 1.465 39.965 38.487 0.021 0.000 1.093 2981 N HN 0.230 nan 8.380 nan 0.000 0.490 2982 S N 0.929 116.621 115.700 -0.013 0.000 2.608 2982 S HA 0.621 5.083 4.470 -0.013 0.000 0.291 2982 S C -0.036 174.597 174.600 0.055 0.000 1.146 2982 S CA -0.635 57.567 58.200 0.004 0.000 1.043 2982 S CB 1.647 64.855 63.200 0.013 0.000 1.037 2982 S HN 0.243 nan 8.310 nan 0.000 0.520 2983 V N 3.461 123.415 119.914 0.067 0.000 2.711 2983 V HA 0.547 4.659 4.120 -0.013 0.000 0.304 2983 V C -0.370 175.774 176.094 0.083 0.000 1.097 2983 V CA -0.887 61.466 62.300 0.089 0.000 0.906 2983 V CB 1.804 33.709 31.823 0.136 0.000 1.015 2983 V HN 0.981 nan 8.190 nan 0.000 0.427 2984 R N 3.420 123.956 120.500 0.061 0.000 2.905 2984 R HA 1.007 5.339 4.340 -0.013 0.000 0.260 2984 R C -1.053 175.262 176.300 0.026 0.000 1.086 2984 R CA -0.907 55.224 56.100 0.051 0.000 0.978 2984 R CB 2.594 32.913 30.300 0.033 0.000 1.215 2984 R HN 0.864 nan 8.270 nan 0.000 0.480 2985 A N 0.967 123.791 122.820 0.007 0.000 2.459 2985 A HA 0.526 4.838 4.320 -0.013 0.000 0.296 2985 A C -1.284 176.269 177.584 -0.051 0.000 1.039 2985 A CA -0.766 51.262 52.037 -0.015 0.000 0.698 2985 A CB 1.795 20.793 19.000 -0.004 0.000 1.261 2985 A HN 0.828 nan 8.150 nan 0.000 0.405 2992 S N 1.784 117.506 115.700 0.038 0.000 2.563 2992 S HA 0.038 4.500 4.470 -0.013 0.000 0.284 2992 S C 1.432 175.989 174.600 -0.071 0.000 1.331 2992 S CA 0.931 59.108 58.200 -0.038 0.000 1.047 2992 S CB 1.282 64.475 63.200 -0.011 0.000 0.859 2992 S HN 0.668 nan 8.310 nan 0.000 0.514 2993 T N -2.362 112.147 114.554 -0.075 0.000 2.975 2993 T HA 0.226 4.568 4.350 -0.013 0.000 0.261 2993 T C 0.508 175.191 174.700 -0.028 0.000 0.984 2993 T CA -0.195 61.873 62.100 -0.054 0.000 0.911 2993 T CB 0.263 69.094 68.868 -0.062 0.000 1.127 2993 T HN 0.409 nan 8.240 nan 0.000 0.514 2994 S N 1.473 117.156 115.700 -0.029 0.000 2.457 2994 S HA 0.691 5.153 4.470 -0.013 0.000 0.289 2994 S C 0.033 174.628 174.600 -0.009 0.000 1.163 2994 S CA -0.596 57.594 58.200 -0.016 0.000 1.078 2994 S CB 0.533 63.720 63.200 -0.022 0.000 0.987 2994 S HN 0.618 nan 8.310 nan 0.000 0.482 2995 A N 4.608 127.430 122.820 0.004 0.000 2.650 2995 A HA 0.313 4.625 4.320 -0.013 0.000 0.320 2995 A C -0.081 177.509 177.584 0.010 0.000 1.466 2995 A CA -0.611 51.433 52.037 0.011 0.000 1.099 2995 A CB -0.127 18.892 19.000 0.031 0.000 1.136 2995 A HN 0.842 nan 8.150 nan 0.000 0.532 2996 D N 3.444 123.844 120.400 -0.000 0.000 2.600 2996 D HA 0.071 4.704 4.640 -0.013 0.000 0.226 2996 D C 0.808 177.110 176.300 0.004 0.000 1.119 2996 D CA 0.575 54.573 54.000 -0.005 0.000 1.051 2996 D CB 0.253 41.047 40.800 -0.010 0.000 1.106 2996 D HN 0.639 nan 8.370 nan 0.000 0.491 2997 T N -1.513 113.051 114.554 0.016 0.000 2.902 2997 T HA 0.341 4.683 4.350 -0.013 0.000 0.280 2997 T C 0.378 175.092 174.700 0.025 0.000 0.992 2997 T CA -0.888 61.233 62.100 0.036 0.000 1.015 2997 T CB 2.034 70.950 68.868 0.080 0.000 1.044 2997 T HN 0.236 nan 8.240 nan 0.000 0.520 2998 N N 0.584 119.310 118.700 0.043 0.000 2.657 2998 N HA 0.180 4.912 4.740 -0.013 0.000 0.234 2998 N C -1.951 173.599 175.510 0.066 0.000 1.433 2998 N CA -0.331 52.739 53.050 0.034 0.000 1.078 2998 N CB 0.452 38.945 38.487 0.010 0.000 1.508 2998 N HN 0.706 nan 8.380 nan 0.000 0.547 2999 D N -0.189 120.278 120.400 0.112 0.000 2.592 2999 D HA 0.462 5.094 4.640 -0.013 0.000 0.263 2999 D C -2.735 173.683 176.300 0.197 0.000 1.132 2999 D CA -1.242 52.843 54.000 0.142 0.000 0.996 2999 D CB 1.590 42.469 40.800 0.132 0.000 1.442 2999 D HN -0.012 nan 8.370 nan 0.000 0.486 3000 P HA 0.225 nan 4.420 nan 0.000 0.272 3000 P C -0.596 176.808 177.300 0.173 0.000 1.240 3000 P CA -0.104 63.138 63.100 0.236 0.000 0.791 3000 P CB 0.554 32.460 31.700 0.343 0.000 0.978 3001 I N 1.854 122.448 120.570 0.040 0.000 2.312 3001 I HA 0.216 4.378 4.170 -0.013 0.000 0.290 3001 I C -0.331 175.710 176.117 -0.128 0.000 1.008 3001 I CA -0.502 60.795 61.300 -0.005 0.000 1.226 3001 I CB 0.271 38.221 38.000 -0.082 0.000 1.371 3001 I HN 0.270 nan 8.210 nan 0.000 0.468 3002 Y N 5.635 125.938 120.300 0.005 0.000 2.341 3002 Y HA 0.396 4.938 4.550 -0.013 0.000 0.340 3002 Y C 0.106 176.036 175.900 0.050 0.000 0.997 3002 Y CA -0.473 57.643 58.100 0.026 0.000 1.149 3002 Y CB 1.392 39.843 38.460 -0.016 0.000 1.171 3002 Y HN 0.197 nan 8.280 nan 0.000 0.494 3003 V N 2.685 122.702 119.914 0.172 0.000 2.417 3003 V HA 0.553 4.665 4.120 -0.013 0.000 0.291 3003 V C 0.696 176.961 176.094 0.285 0.000 1.024 3003 V CA -0.234 62.164 62.300 0.164 0.000 0.861 3003 V CB 1.033 32.952 31.823 0.160 0.000 0.985 3003 V HN 1.014 nan 8.190 nan 0.000 0.436 3004 G N 3.101 111.943 108.800 0.070 0.000 2.184 3004 G HA2 0.130 4.082 3.960 -0.013 0.000 0.264 3004 G HA3 0.130 4.082 3.960 -0.013 0.000 0.264 3004 G C 0.674 175.721 174.900 0.245 0.000 0.975 3004 G CA 0.154 45.286 45.100 0.052 0.000 0.642 3004 G HN 2.104 nan 8.290 nan 0.000 0.536 3005 G N -1.528 107.456 108.800 0.307 0.000 2.352 3005 G HA2 0.712 4.664 3.960 -0.013 0.000 0.283 3005 G HA3 0.712 4.664 3.960 -0.013 0.000 0.283 3005 G C -0.896 174.240 174.900 0.393 0.000 1.308 3005 G CA 0.125 45.410 45.100 0.308 0.000 0.892 3005 G HN 2.015 nan 8.290 nan 0.000 0.504 3006 Y N -2.583 117.678 120.300 -0.064 0.000 2.583 3006 Y HA 0.696 5.238 4.550 -0.013 0.000 0.330 3006 Y C -2.845 172.774 175.900 -0.468 0.000 1.185 3006 Y CA -1.898 55.916 58.100 -0.476 0.000 1.107 3006 Y CB 0.862 38.985 38.460 -0.563 0.000 1.344 3006 Y HN 0.675 nan 8.280 nan 0.000 0.463 3007 P HA 0.237 nan 4.420 nan 0.000 0.274 3007 P C 0.461 177.575 177.300 -0.310 0.000 1.231 3007 P CA 0.309 63.199 63.100 -0.351 0.000 0.790 3007 P CB 1.678 33.223 31.700 -0.257 0.000 0.951 3008 A N 2.173 124.912 122.820 -0.135 0.000 1.986 3008 A HA -0.222 4.090 4.320 -0.013 0.000 0.220 3008 A C 1.918 179.490 177.584 -0.019 0.000 1.171 3008 A CA 1.671 53.670 52.037 -0.065 0.000 0.640 3008 A CB -1.591 17.409 19.000 0.001 0.000 0.811 3008 A HN 0.816 nan 8.150 nan 0.000 0.451 3009 H N -1.838 117.219 119.070 -0.022 0.000 2.555 3009 H HA 0.190 4.738 4.556 -0.014 0.000 0.269 3009 H C -0.016 175.297 175.328 -0.025 0.000 0.988 3009 H CA 0.067 56.109 56.048 -0.011 0.000 1.178 3009 H CB -0.392 29.374 29.762 0.006 0.000 1.373 3009 H HN 0.266 nan 8.280 nan 0.000 0.588 3010 I N 2.472 122.787 120.570 -0.424 0.000 2.315 3010 I HA 0.166 4.328 4.170 -0.013 0.000 0.291 3010 I C 0.494 176.477 176.117 -0.223 0.000 1.006 3010 I CA -0.935 60.144 61.300 -0.368 0.000 1.265 3010 I CB 1.688 39.289 38.000 -0.666 0.000 1.387 3010 I HN 0.066 nan 8.210 nan 0.000 0.475 3011 K N 5.978 126.271 120.400 -0.179 0.000 2.276 3011 K HA 0.180 4.492 4.320 -0.013 0.000 0.283 3011 K C -0.506 175.931 176.600 -0.273 0.000 1.044 3011 K CA -0.319 55.873 56.287 -0.158 0.000 0.944 3011 K CB 0.702 33.147 32.500 -0.091 0.000 1.012 3011 K HN 0.414 nan 8.250 nan 0.000 0.472 3012 Q N 3.446 123.050 119.800 -0.326 0.000 2.771 3012 Q HA 0.066 4.398 4.340 -0.013 0.000 0.247 3012 Q C -0.312 175.549 176.000 -0.232 0.000 0.986 3012 Q CA -0.252 55.304 55.803 -0.413 0.000 0.713 3012 Q CB 1.264 29.468 28.738 -0.890 0.000 1.241 3012 Q HN 0.674 nan 8.270 nan 0.000 0.488 3013 N N 0.237 118.846 118.700 -0.151 0.000 2.443 3013 N HA -0.063 4.669 4.740 -0.013 0.000 0.184 3013 N C 0.162 175.605 175.510 -0.111 0.000 1.037 3013 N CA 0.828 53.813 53.050 -0.108 0.000 0.896 3013 N CB 0.468 38.909 38.487 -0.077 0.000 0.959 3013 N HN 0.091 nan 8.380 nan 0.000 0.442 3014 S N -0.289 115.348 115.700 -0.104 0.000 2.525 3014 S HA 0.372 4.834 4.470 -0.013 0.000 0.242 3014 S C -0.618 173.961 174.600 -0.035 0.000 1.164 3014 S CA -0.424 57.730 58.200 -0.076 0.000 1.154 3014 S CB 0.360 63.561 63.200 0.001 0.000 0.875 3014 S HN 0.136 nan 8.310 nan 0.000 0.482 3015 L N 1.558 122.723 121.223 -0.097 0.000 2.439 3015 L HA 0.357 4.689 4.340 -0.013 0.000 0.270 3015 L C 1.014 177.861 176.870 -0.038 0.000 0.972 3015 L CA -0.371 54.464 54.840 -0.008 0.000 0.836 3015 L CB 2.178 44.213 42.059 -0.039 0.000 1.255 3015 L HN 0.292 nan 8.230 nan 0.000 0.404 3016 S N -0.091 115.595 115.700 -0.022 0.000 2.458 3016 S HA 0.029 4.491 4.470 -0.013 0.000 0.223 3016 S C 0.877 175.508 174.600 0.052 0.000 1.019 3016 S CA 0.090 58.278 58.200 -0.020 0.000 0.937 3016 S CB 0.370 63.551 63.200 -0.032 0.000 0.788 3016 S HN 0.504 nan 8.310 nan 0.000 0.511 3017 S N 0.572 116.331 115.700 0.099 0.000 2.646 3017 S HA 0.561 5.023 4.470 -0.013 0.000 0.276 3017 S C 0.373 175.058 174.600 0.141 0.000 1.222 3017 S CA -0.839 57.418 58.200 0.095 0.000 1.014 3017 S CB 1.501 64.751 63.200 0.084 0.000 0.991 3017 S HN 0.475 nan 8.310 nan 0.000 0.533 3018 R N 0.965 121.478 120.500 0.021 0.000 2.531 3018 R HA 0.386 4.718 4.340 -0.013 0.000 0.316 3018 R C 0.038 176.230 176.300 -0.179 0.000 0.955 3018 R CA -0.059 55.933 56.100 -0.180 0.000 1.120 3018 R CB 0.253 30.435 30.300 -0.197 0.000 1.361 3018 R HN 0.664 nan 8.270 nan 0.000 0.534 3019 A N 1.181 123.970 122.820 -0.051 0.000 2.454 3019 A HA 0.340 4.652 4.320 -0.013 0.000 0.260 3019 A C -0.123 177.468 177.584 0.013 0.000 1.106 3019 A CA 0.029 52.051 52.037 -0.024 0.000 0.780 3019 A CB 0.650 19.650 19.000 0.000 0.000 1.044 3019 A HN 0.266 nan 8.150 nan 0.000 0.498 3020 S N 1.687 117.399 115.700 0.021 0.000 2.549 3020 S HA 0.301 4.763 4.470 -0.013 0.000 0.279 3020 S C -0.010 174.655 174.600 0.108 0.000 1.321 3020 S CA -0.154 58.099 58.200 0.089 0.000 1.054 3020 S CB 0.065 63.324 63.200 0.099 0.000 0.899 3020 S HN 0.559 nan 8.310 nan 0.000 0.497 3021 F N 3.588 123.513 119.950 -0.042 0.000 2.506 3021 F HA 0.292 4.812 4.527 -0.013 0.000 0.351 3021 F C 0.663 176.422 175.800 -0.069 0.000 1.136 3021 F CA -0.025 57.904 58.000 -0.119 0.000 1.298 3021 F CB 0.463 39.282 39.000 -0.302 0.000 1.145 3021 F HN 0.462 nan 8.300 nan 0.000 0.593 3022 R N 3.942 123.918 120.500 -0.872 0.000 2.483 3022 R HA 0.609 4.941 4.340 -0.013 0.000 0.303 3022 R C -0.541 175.154 176.300 -1.009 0.000 0.987 3022 R CA 0.068 55.769 56.100 -0.665 0.000 0.881 3022 R CB 1.014 31.118 30.300 -0.326 0.000 1.177 3022 R HN 1.044 nan 8.270 nan 0.000 0.451 3023 G N 1.789 110.217 108.800 -0.620 0.000 2.334 3023 G HA2 0.078 4.030 3.960 -0.013 0.000 0.249 3023 G HA3 0.078 4.030 3.960 -0.013 0.000 0.249 3023 G C -1.543 173.518 174.900 0.268 0.000 1.327 3023 G CA -0.459 44.497 45.100 -0.241 0.000 0.979 3023 G HN 0.671 nan 8.290 nan 0.000 0.471 3024 c N -0.762 118.064 118.600 0.375 0.000 2.707 3024 c HA 0.884 5.447 4.570 -0.013 0.000 0.313 3024 c C 0.046 174.499 174.090 0.604 0.000 1.209 3024 c CA -0.564 56.103 56.329 0.564 0.000 1.635 3024 c CB 1.233 44.015 42.510 0.453 0.000 2.206 3024 c HN 0.750 nan 8.230 nan 0.000 0.485 3025 V N 2.860 123.165 119.914 0.651 0.000 2.735 3025 V HA 0.769 4.881 4.120 -0.013 0.000 0.310 3025 V C -0.291 176.065 176.094 0.435 0.000 1.061 3025 V CA -0.521 62.078 62.300 0.497 0.000 0.913 3025 V CB 1.902 33.845 31.823 0.199 0.000 1.005 3025 V HN 0.985 nan 8.190 nan 0.000 0.428 3026 R N 2.830 123.502 120.500 0.285 0.000 2.774 3026 R HA 0.482 4.814 4.340 -0.013 0.000 0.272 3026 R C -0.679 175.615 176.300 -0.009 0.000 1.000 3026 R CA -0.642 55.485 56.100 0.044 0.000 0.906 3026 R CB 1.433 31.567 30.300 -0.276 0.000 1.227 3026 R HN 0.637 nan 8.270 nan 0.000 0.468 3027 N N 0.631 119.314 118.700 -0.028 0.000 2.714 3027 N HA -0.202 4.530 4.740 -0.013 0.000 0.253 3027 N C -0.748 174.755 175.510 -0.013 0.000 1.024 3027 N CA 0.766 53.798 53.050 -0.031 0.000 0.726 3027 N CB -0.915 37.526 38.487 -0.076 0.000 0.908 3027 N HN 0.528 nan 8.380 nan 0.000 0.542 3028 L N 1.285 122.512 121.223 0.007 0.000 2.315 3028 L HA 0.261 4.593 4.340 -0.013 0.000 0.283 3028 L C 0.803 177.659 176.870 -0.023 0.000 1.089 3028 L CA 0.091 54.927 54.840 -0.007 0.000 0.833 3028 L CB 0.422 42.483 42.059 0.003 0.000 1.170 3028 L HN 0.258 nan 8.230 nan 0.000 0.442 3029 R N 4.170 124.647 120.500 -0.039 0.000 2.740 3029 R HA 0.730 5.062 4.340 -0.013 0.000 0.273 3029 R C -1.985 174.282 176.300 -0.055 0.000 0.998 3029 R CA -1.044 55.031 56.100 -0.042 0.000 0.900 3029 R CB 1.242 31.521 30.300 -0.034 0.000 1.223 3029 R HN 0.421 nan 8.270 nan 0.000 0.466 3030 L N 1.191 122.385 121.223 -0.047 0.000 2.356 3030 L HA 0.525 4.857 4.340 -0.013 0.000 0.277 3030 L C -0.448 176.425 176.870 0.005 0.000 0.996 3030 L CA -0.108 54.711 54.840 -0.034 0.000 0.822 3030 L CB 2.134 44.150 42.059 -0.072 0.000 1.256 3030 L HN 0.822 nan 8.230 nan 0.000 0.413 3036 V N 1.006 120.922 119.914 0.004 0.000 2.732 3036 V HA 0.646 4.758 4.120 -0.013 0.000 0.310 3036 V C 0.012 176.111 176.094 0.009 0.000 1.053 3036 V CA -0.512 61.788 62.300 -0.000 0.000 0.957 3036 V CB 2.288 34.104 31.823 -0.012 0.000 1.018 3036 V HN 0.448 nan 8.190 nan 0.000 0.452 3037 Q N 1.963 121.767 119.800 0.007 0.000 2.296 3037 Q HA 0.416 4.748 4.340 -0.013 0.000 0.254 3037 Q C -1.079 174.918 176.000 -0.006 0.000 0.936 3037 Q CA -0.388 55.421 55.803 0.010 0.000 0.834 3037 Q CB 1.971 30.730 28.738 0.034 0.000 1.340 3037 Q HN 0.906 nan 8.270 nan 0.000 0.428 3038 S N 4.144 119.841 115.700 -0.005 0.000 2.499 3038 S HA 0.556 5.018 4.470 -0.013 0.000 0.279 3038 S C 0.061 174.658 174.600 -0.005 0.000 1.219 3038 S CA -0.774 57.422 58.200 -0.007 0.000 1.062 3038 S CB 0.743 63.945 63.200 0.003 0.000 0.978 3038 S HN 0.621 nan 8.310 nan 0.000 0.489 3039 L N 2.727 123.942 121.223 -0.014 0.000 2.290 3039 L HA 0.380 4.712 4.340 -0.013 0.000 0.284 3039 L C 0.057 176.933 176.870 0.010 0.000 1.078 3039 L CA -0.535 54.296 54.840 -0.015 0.000 0.815 3039 L CB 0.426 42.461 42.059 -0.041 0.000 1.162 3039 L HN 0.674 nan 8.230 nan 0.000 0.435 3040 D N 3.693 124.104 120.400 0.018 0.000 2.412 3040 D HA 0.206 4.838 4.640 -0.013 0.000 0.224 3040 D C 0.894 177.201 176.300 0.012 0.000 1.093 3040 D CA -0.283 53.750 54.000 0.054 0.000 0.850 3040 D CB 1.210 42.050 40.800 0.067 0.000 1.046 3040 D HN 0.405 nan 8.370 nan 0.000 0.507 3041 L N 2.529 123.720 121.223 -0.053 0.000 2.353 3041 L HA -0.151 4.181 4.340 -0.013 0.000 0.220 3041 L C 2.207 179.029 176.870 -0.080 0.000 1.133 3041 L CA 0.980 55.762 54.840 -0.095 0.000 0.798 3041 L CB -0.445 41.523 42.059 -0.151 0.000 0.922 3041 L HN 0.394 nan 8.230 nan 0.000 0.445 3042 S N -0.397 115.303 115.700 -0.001 0.000 2.515 3042 S HA -0.100 4.362 4.470 -0.013 0.000 0.231 3042 S C 1.754 176.383 174.600 0.048 0.000 0.987 3042 S CA 0.354 58.595 58.200 0.069 0.000 0.936 3042 S CB -0.224 63.113 63.200 0.228 0.000 0.766 3042 S HN 0.476 nan 8.310 nan 0.000 0.528 3043 R N 1.217 121.734 120.500 0.029 0.000 2.334 3043 R HA 0.432 4.765 4.340 -0.013 0.000 0.216 3043 R C 0.676 176.996 176.300 0.033 0.000 0.905 3043 R CA 0.282 56.402 56.100 0.035 0.000 1.064 3043 R CB -0.055 30.263 30.300 0.030 0.000 1.046 3043 R HN 0.444 nan 8.270 nan 0.000 0.508 3044 A N 1.351 124.154 122.820 -0.028 0.000 2.531 3044 A HA -0.009 4.303 4.320 -0.013 0.000 0.236 3044 A C 0.748 178.307 177.584 -0.042 0.000 1.062 3044 A CA -0.003 51.970 52.037 -0.107 0.000 0.760 3044 A CB -0.158 18.719 19.000 -0.204 0.000 0.995 3044 A HN 0.492 nan 8.150 nan 0.000 0.501 3045 F N -0.220 119.716 119.950 -0.023 0.000 2.664 3045 F HA 0.354 4.873 4.527 -0.013 0.000 0.296 3045 F C 0.254 176.063 175.800 0.015 0.000 1.125 3045 F CA -0.086 57.915 58.000 0.001 0.000 1.444 3045 F CB 0.245 39.251 39.000 0.009 0.000 1.114 3045 F HN 0.389 nan 8.300 nan 0.000 0.576 3046 D N 1.009 121.167 120.400 -0.403 0.000 2.736 3046 D HA 0.414 5.046 4.640 -0.013 0.000 0.243 3046 D C -1.924 174.195 176.300 -0.302 0.000 1.304 3046 D CA -0.304 53.569 54.000 -0.213 0.000 0.934 3046 D CB 1.933 42.671 40.800 -0.103 0.000 1.382 3046 D HN 0.166 nan 8.370 nan 0.000 0.571 3047 L N 3.227 124.280 121.223 -0.283 0.000 2.438 3047 L HA 0.571 4.903 4.340 -0.013 0.000 0.270 3047 L C -1.658 174.945 176.870 -0.446 0.000 0.972 3047 L CA -0.250 54.354 54.840 -0.393 0.000 0.831 3047 L CB 1.819 43.696 42.059 -0.302 0.000 1.273 3047 L HN 0.264 nan 8.230 nan 0.000 0.405 3048 Q N 4.151 123.586 119.800 -0.608 0.000 2.263 3048 Q HA 0.471 4.803 4.340 -0.013 0.000 0.266 3048 Q C 0.441 176.188 176.000 -0.421 0.000 1.002 3048 Q CA -0.026 55.486 55.803 -0.485 0.000 0.790 3048 Q CB 1.937 30.364 28.738 -0.518 0.000 1.272 3048 Q HN 0.956 nan 8.270 nan 0.000 0.435 3049 G N 1.297 109.873 108.800 -0.373 0.000 2.249 3049 G HA2 -0.239 3.714 3.960 -0.013 0.000 0.273 3049 G HA3 -0.239 3.714 3.960 -0.013 0.000 0.273 3049 G C -0.210 174.423 174.900 -0.445 0.000 1.036 3049 G CA 0.589 45.514 45.100 -0.291 0.000 0.824 3049 G HN 0.366 nan 8.290 nan 0.000 0.504 3050 V N -0.593 118.823 119.914 -0.829 0.000 2.789 3050 V HA 0.756 4.868 4.120 -0.013 0.000 0.311 3050 V C -0.600 174.895 176.094 -0.998 0.000 1.073 3050 V CA -0.902 60.911 62.300 -0.811 0.000 0.921 3050 V CB 1.927 33.291 31.823 -0.765 0.000 1.009 3050 V HN 0.230 nan 8.190 nan 0.000 0.426 3051 F N 5.062 124.893 119.950 -0.199 0.000 2.564 3051 F HA 0.403 4.922 4.527 -0.013 0.000 0.361 3051 F C -2.251 173.531 175.800 -0.029 0.000 1.161 3051 F CA -2.538 55.445 58.000 -0.028 0.000 1.198 3051 F CB 1.270 40.359 39.000 0.149 0.000 1.424 3051 F HN 0.262 nan 8.300 nan 0.000 0.517 3052 P HA -0.098 nan 4.420 nan 0.000 0.260 3052 P C 0.181 177.494 177.300 0.021 0.000 1.172 3052 P CA 1.055 64.072 63.100 -0.139 0.000 0.760 3052 P CB 0.322 31.900 31.700 -0.203 0.000 0.773 3053 H N -1.570 117.605 119.070 0.174 0.000 3.641 3053 H HA -0.139 4.408 4.556 -0.014 0.000 0.193 3053 H C 0.156 175.627 175.328 0.239 0.000 1.013 3053 H CA 1.376 57.539 56.048 0.191 0.000 1.212 3053 H CB -1.819 28.048 29.762 0.174 0.000 1.089 3053 H HN 0.497 nan 8.280 nan 0.000 0.339 3054 S N 0.325 116.240 115.700 0.358 0.000 2.520 3054 S HA 0.507 4.970 4.470 -0.013 0.000 0.324 3054 S C -0.226 174.641 174.600 0.445 0.000 1.069 3054 S CA -0.104 58.327 58.200 0.385 0.000 1.121 3054 S CB 0.814 64.213 63.200 0.333 0.000 0.971 3054 S HN 0.452 nan 8.310 nan 0.000 0.463 3055 c N 8.715 127.523 118.600 0.347 0.000 2.396 3055 c HA 0.789 5.351 4.570 -0.013 0.000 0.321 3055 c C -2.619 171.394 174.090 -0.129 0.000 1.233 3055 c CA -2.031 54.406 56.329 0.180 0.000 1.440 3055 c CB 1.363 44.029 42.510 0.259 0.000 2.110 3055 c HN 0.708 nan 8.230 nan 0.000 0.473 3056 P HA 0.502 nan 4.420 nan 0.000 0.276 3056 P C 0.124 177.142 177.300 -0.470 0.000 1.252 3056 P CA 1.096 63.560 63.100 -1.060 0.000 0.802 3056 P CB 0.885 31.445 31.700 -1.900 0.000 1.035 3057 G N 0.797 109.390 108.800 -0.345 0.000 2.755 3057 G HA2 -0.092 3.860 3.960 -0.013 0.000 0.686 3057 G HA3 -0.092 3.860 3.960 -0.013 0.000 0.686 3057 G C -3.009 171.854 174.900 -0.062 0.000 1.427 3057 G CA -0.723 44.269 45.100 -0.179 0.000 0.873 3057 G HN 0.613 nan 8.290 nan 0.000 0.580 3058 P HA 0.310 nan 4.420 nan 0.000 0.278 3058 P C -0.351 176.979 177.300 0.050 0.000 1.258 3058 P CA -0.291 62.828 63.100 0.032 0.000 0.811 3058 P CB 1.273 32.987 31.700 0.024 0.000 1.063 3059 E N 1.058 121.311 120.200 0.088 0.000 2.280 3059 E HA 0.552 4.894 4.350 -0.013 0.000 0.279 3059 E C -1.970 174.680 176.600 0.084 0.000 1.325 3059 E CA -0.811 55.663 56.400 0.124 0.000 1.486 3059 E CB -0.790 29.001 29.700 0.152 0.000 1.466 3059 E HN 0.586 nan 8.360 nan 0.000 0.473 3060 P HA 0.000 nan 4.420 nan 0.000 0.216 3060 P CA 0.000 nan 63.100 nan 0.000 0.800 3060 P CB 0.000 nan 31.700 nan 0.000 0.726