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 3g0w_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT 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 670 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.017 176.000 0.029 0.000 1.003 670 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 670 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 671 P HA 0.381 nan 4.420 nan 0.000 0.238 671 P C 0.444 177.783 177.300 0.065 0.000 1.758 671 P CA -0.328 62.806 63.100 0.056 0.000 1.142 671 P CB 0.433 32.171 31.700 0.063 0.000 1.722 672 I N 0.914 121.522 120.570 0.065 0.000 2.151 672 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 672 I C 2.040 178.209 176.117 0.086 0.000 1.080 672 I CA 1.403 62.740 61.300 0.061 0.000 1.339 672 I CB -0.411 37.620 38.000 0.052 0.000 1.039 672 I HN 0.180 nan 8.210 nan 0.000 0.409 673 F N 1.101 121.031 119.950 -0.034 0.000 2.075 673 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 673 F C 2.218 178.009 175.800 -0.015 0.000 1.113 673 F CA 1.720 59.691 58.000 -0.049 0.000 1.218 673 F CB -0.273 38.672 39.000 -0.092 0.000 0.984 673 F HN -0.120 nan 8.300 nan 0.000 0.472 674 L N 0.042 121.302 121.223 0.062 0.000 2.141 674 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 674 L C 2.202 179.041 176.870 -0.053 0.000 1.094 674 L CA 0.845 55.673 54.840 -0.021 0.000 0.763 674 L CB -0.748 41.360 42.059 0.082 0.000 0.908 674 L HN 0.169 nan 8.230 nan 0.000 0.437 675 N N -0.222 118.466 118.700 -0.021 0.000 2.069 675 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 675 N C 1.845 177.326 175.510 -0.050 0.000 1.031 675 N CA 1.431 54.470 53.050 -0.017 0.000 0.852 675 N CB -0.479 38.008 38.487 -0.000 0.000 1.018 675 N HN 0.085 nan 8.380 nan 0.000 0.423 676 V N 1.859 121.714 119.914 -0.099 0.000 2.261 676 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 676 V C 2.468 178.482 176.094 -0.135 0.000 1.047 676 V CA 1.263 63.489 62.300 -0.123 0.000 1.015 676 V CB -0.654 31.072 31.823 -0.161 0.000 0.642 676 V HN 0.266 nan 8.190 nan 0.000 0.446 677 L N -0.324 120.761 121.223 -0.230 0.000 2.042 677 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 677 L C 2.608 179.478 176.870 -0.000 0.000 1.076 677 L CA 1.965 56.726 54.840 -0.132 0.000 0.749 677 L CB -0.722 41.215 42.059 -0.204 0.000 0.893 677 L HN 0.416 nan 8.230 nan 0.000 0.432 678 E N 0.064 120.256 120.200 -0.013 0.000 2.072 678 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 678 E C 2.310 178.935 176.600 0.040 0.000 0.985 678 E CA 1.193 57.610 56.400 0.028 0.000 0.801 678 E CB -0.188 29.526 29.700 0.024 0.000 0.750 678 E HN 0.472 nan 8.360 nan 0.000 0.452 679 A N 1.386 124.218 122.820 0.020 0.000 1.902 679 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 679 A C 2.241 179.858 177.584 0.055 0.000 1.181 679 A CA 1.550 53.603 52.037 0.028 0.000 0.623 679 A CB -0.814 18.191 19.000 0.008 0.000 0.818 679 A HN 0.435 nan 8.150 nan 0.000 0.443 680 I N -2.676 117.938 120.570 0.073 0.000 3.578 680 I HA 0.197 4.367 4.170 -0.001 0.000 0.295 680 I C 0.607 176.884 176.117 0.267 0.000 1.280 680 I CA 0.048 61.430 61.300 0.137 0.000 1.347 680 I CB -0.264 37.779 38.000 0.073 0.000 1.051 680 I HN 0.134 nan 8.210 nan 0.000 0.460 681 E N 3.777 124.103 120.200 0.211 0.000 2.480 681 E HA 0.173 4.522 4.350 -0.001 0.000 0.258 681 E C -2.054 174.607 176.600 0.101 0.000 0.984 681 E CA -1.486 55.011 56.400 0.160 0.000 0.930 681 E CB 0.191 29.952 29.700 0.103 0.000 0.936 681 E HN 0.227 nan 8.360 nan 0.000 0.466 682 P HA 0.104 nan 4.420 nan 0.000 0.267 682 P C -0.040 177.257 177.300 -0.005 0.000 1.201 682 P CA 0.033 63.147 63.100 0.023 0.000 0.775 682 P CB 0.842 32.495 31.700 -0.079 0.000 0.854 683 G N 0.542 109.337 108.800 -0.009 0.000 2.509 683 G HA2 0.342 4.301 3.960 -0.001 0.000 0.269 683 G HA3 0.342 4.301 3.960 -0.001 0.000 0.269 683 G C -0.570 174.294 174.900 -0.060 0.000 1.416 683 G CA -0.596 44.497 45.100 -0.012 0.000 1.052 683 G HN 0.401 nan 8.290 nan 0.000 0.542 684 V N -0.309 119.587 119.914 -0.031 0.000 2.637 684 V HA 0.290 4.410 4.120 -0.001 0.000 0.296 684 V C 0.039 176.096 176.094 -0.061 0.000 1.046 684 V CA -0.126 62.160 62.300 -0.023 0.000 1.066 684 V CB 1.168 33.002 31.823 0.018 0.000 0.968 684 V HN 0.348 nan 8.190 nan 0.000 0.483 685 V N 4.455 124.327 119.914 -0.069 0.000 2.407 685 V HA 0.323 4.443 4.120 -0.001 0.000 0.291 685 V C -0.028 176.067 176.094 0.002 0.000 1.018 685 V CA -0.582 61.672 62.300 -0.076 0.000 0.842 685 V CB 1.445 33.160 31.823 -0.181 0.000 0.996 685 V HN 0.986 nan 8.190 nan 0.000 0.426 686 C N 3.171 122.486 119.300 0.025 0.000 2.398 686 C HA 0.619 5.078 4.460 -0.001 0.000 0.364 686 C C 1.771 176.784 174.990 0.039 0.000 1.219 686 C CA 0.247 59.283 59.018 0.030 0.000 2.312 686 C CB 1.181 28.940 27.740 0.032 0.000 2.428 686 C HN 1.024 nan 8.230 nan 0.000 0.564 687 A N 1.262 124.104 122.820 0.036 0.000 2.030 687 A HA 0.435 4.755 4.320 -0.001 0.000 0.215 687 A C 1.744 179.361 177.584 0.055 0.000 1.164 687 A CA 1.095 53.157 52.037 0.040 0.000 0.697 687 A CB -0.782 18.233 19.000 0.024 0.000 0.827 687 A HN 2.114 nan 8.150 nan 0.000 0.457 688 G N -1.008 107.828 108.800 0.060 0.000 2.137 688 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.237 688 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.237 688 G C 0.079 175.017 174.900 0.062 0.000 1.002 688 G CA 0.360 45.489 45.100 0.048 0.000 0.702 688 G HN 0.944 nan 8.290 nan 0.000 0.515 689 H N 0.633 119.697 119.070 -0.010 0.000 2.732 689 H HA 0.335 4.890 4.556 -0.001 0.000 0.351 689 H C -0.602 174.722 175.328 -0.007 0.000 1.090 689 H CA 0.275 56.316 56.048 -0.011 0.000 1.431 689 H CB 1.066 30.826 29.762 -0.003 0.000 1.447 689 H HN 0.133 nan 8.280 nan 0.000 0.582 690 D N 3.753 123.767 120.400 -0.643 0.000 2.453 690 D HA -0.006 4.633 4.640 -0.001 0.000 0.223 690 D C 0.407 176.425 176.300 -0.469 0.000 1.183 690 D CA -0.157 53.592 54.000 -0.419 0.000 0.933 690 D CB -0.093 40.532 40.800 -0.293 0.000 1.038 690 D HN 0.522 nan 8.370 nan 0.000 0.513 691 N N 2.810 121.400 118.700 -0.184 0.000 2.467 691 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 691 N C 0.259 175.753 175.510 -0.027 0.000 1.106 691 N CA 0.195 53.231 53.050 -0.023 0.000 0.892 691 N CB 0.232 38.758 38.487 0.065 0.000 0.969 691 N HN 0.439 nan 8.380 nan 0.000 0.454 692 N N 1.742 120.408 118.700 -0.057 0.000 2.410 692 N HA -0.005 4.734 4.740 -0.001 0.000 0.231 692 N C -0.219 175.270 175.510 -0.035 0.000 1.172 692 N CA 0.182 53.212 53.050 -0.035 0.000 0.849 692 N CB 0.387 38.854 38.487 -0.033 0.000 1.116 692 N HN 0.525 nan 8.380 nan 0.000 0.485 693 Q N -0.595 119.185 119.800 -0.034 0.000 2.479 693 Q HA 0.401 4.740 4.340 -0.001 0.000 0.276 693 Q C -3.186 172.819 176.000 0.008 0.000 0.989 693 Q CA -1.482 54.309 55.803 -0.021 0.000 0.864 693 Q CB 1.161 29.876 28.738 -0.039 0.000 1.444 693 Q HN -0.187 nan 8.270 nan 0.000 0.388 694 P HA -0.024 nan 4.420 nan 0.000 0.263 694 P C -0.864 176.488 177.300 0.087 0.000 1.168 694 P CA 0.404 63.539 63.100 0.058 0.000 0.759 694 P CB 0.317 32.047 31.700 0.052 0.000 0.782 695 D N 0.747 121.231 120.400 0.139 0.000 2.399 695 D HA 0.237 4.876 4.640 -0.001 0.000 0.241 695 D C 0.411 176.776 176.300 0.108 0.000 1.133 695 D CA 0.523 54.605 54.000 0.136 0.000 0.890 695 D CB 0.453 41.344 40.800 0.152 0.000 1.201 695 D HN 0.412 nan 8.370 nan 0.000 0.432 696 S N 0.513 116.263 115.700 0.083 0.000 2.541 696 S HA 0.263 4.733 4.470 -0.001 0.000 0.271 696 S C 0.401 175.056 174.600 0.093 0.000 1.133 696 S CA -0.920 57.335 58.200 0.091 0.000 0.876 696 S CB 1.004 64.254 63.200 0.084 0.000 1.105 696 S HN 0.350 nan 8.310 nan 0.000 0.470 697 F N 2.871 122.812 119.950 -0.015 0.000 2.126 697 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 697 F C 2.297 178.105 175.800 0.013 0.000 1.096 697 F CA 2.110 60.103 58.000 -0.011 0.000 1.255 697 F CB -0.757 38.239 39.000 -0.006 0.000 0.997 697 F HN 0.834 nan 8.300 nan 0.000 0.479 698 A N 0.700 123.532 122.820 0.020 0.000 1.877 698 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 698 A C 2.460 179.967 177.584 -0.129 0.000 1.186 698 A CA 2.010 53.995 52.037 -0.088 0.000 0.620 698 A CB -1.655 17.378 19.000 0.054 0.000 0.822 698 A HN 0.552 nan 8.150 nan 0.000 0.443 699 A N -0.363 122.437 122.820 -0.034 0.000 1.877 699 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 699 A C 2.209 179.812 177.584 0.031 0.000 1.186 699 A CA 1.557 53.608 52.037 0.023 0.000 0.620 699 A CB -0.655 18.395 19.000 0.084 0.000 0.822 699 A HN 0.471 nan 8.150 nan 0.000 0.443 700 L N -0.705 120.493 121.223 -0.042 0.000 2.017 700 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 700 L C 2.506 179.267 176.870 -0.182 0.000 1.073 700 L CA 0.741 55.504 54.840 -0.128 0.000 0.745 700 L CB -0.418 41.544 42.059 -0.162 0.000 0.894 700 L HN 0.310 nan 8.230 nan 0.000 0.432 701 L N -0.837 120.196 121.223 -0.316 0.000 2.109 701 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 701 L C 2.655 179.334 176.870 -0.318 0.000 1.086 701 L CA 1.448 56.072 54.840 -0.359 0.000 0.760 701 L CB -0.979 40.720 42.059 -0.600 0.000 0.910 701 L HN 0.238 nan 8.230 nan 0.000 0.437 702 S N -0.516 115.024 115.700 -0.266 0.000 2.399 702 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 702 S C 2.175 176.689 174.600 -0.143 0.000 1.022 702 S CA 1.306 59.378 58.200 -0.213 0.000 0.983 702 S CB 0.028 63.151 63.200 -0.128 0.000 0.803 702 S HN 0.375 nan 8.310 nan 0.000 0.480 703 S N 1.230 116.877 115.700 -0.089 0.000 2.406 703 S HA 0.169 4.638 4.470 -0.001 0.000 0.228 703 S C 1.722 176.245 174.600 -0.129 0.000 1.020 703 S CA 0.510 58.683 58.200 -0.045 0.000 0.965 703 S CB -0.224 63.008 63.200 0.053 0.000 0.798 703 S HN 0.362 nan 8.310 nan 0.000 0.488 704 L N 1.614 122.708 121.223 -0.215 0.000 2.093 704 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 704 L C 2.074 178.854 176.870 -0.150 0.000 1.085 704 L CA 0.766 55.443 54.840 -0.272 0.000 0.755 704 L CB -0.531 41.308 42.059 -0.367 0.000 0.904 704 L HN 0.244 nan 8.230 nan 0.000 0.435 705 N N -0.100 118.494 118.700 -0.176 0.000 2.120 705 N HA -0.217 4.522 4.740 -0.001 0.000 0.188 705 N C 1.792 177.288 175.510 -0.024 0.000 1.024 705 N CA 1.224 54.191 53.050 -0.138 0.000 0.852 705 N CB -0.172 38.077 38.487 -0.396 0.000 1.003 705 N HN 0.282 nan 8.380 nan 0.000 0.424 706 E N 0.912 121.086 120.200 -0.043 0.000 2.047 706 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 706 E C 1.858 178.483 176.600 0.042 0.000 0.987 706 E CA 0.594 56.997 56.400 0.006 0.000 0.799 706 E CB -0.470 29.229 29.700 -0.001 0.000 0.752 706 E HN 0.198 nan 8.360 nan 0.000 0.449 707 L N 0.191 121.427 121.223 0.023 0.000 2.046 707 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 707 L C 2.199 179.141 176.870 0.119 0.000 1.077 707 L CA 2.410 57.279 54.840 0.050 0.000 0.747 707 L CB -1.105 40.951 42.059 -0.005 0.000 0.896 707 L HN 0.262 nan 8.230 nan 0.000 0.432 708 G N -1.105 107.781 108.800 0.143 0.000 2.440 708 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.218 708 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.218 708 G C 1.501 176.636 174.900 0.392 0.000 1.154 708 G CA 0.877 46.176 45.100 0.332 0.000 0.767 708 G HN 0.561 nan 8.290 nan 0.000 0.552 709 E N 0.420 120.749 120.200 0.215 0.000 2.047 709 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 709 E C 2.703 179.366 176.600 0.105 0.000 0.987 709 E CA 0.710 57.175 56.400 0.107 0.000 0.799 709 E CB -0.065 29.672 29.700 0.062 0.000 0.752 709 E HN 0.334 nan 8.360 nan 0.000 0.449 710 R N 0.240 120.820 120.500 0.133 0.000 2.117 710 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 710 R C 2.329 178.803 176.300 0.290 0.000 1.143 710 R CA 1.240 57.447 56.100 0.179 0.000 0.968 710 R CB -0.538 29.865 30.300 0.171 0.000 0.863 710 R HN 0.348 nan 8.270 nan 0.000 0.444 711 Q N 0.814 120.771 119.800 0.262 0.000 2.079 711 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 711 Q C 2.253 178.430 176.000 0.295 0.000 0.974 711 Q CA 0.801 56.772 55.803 0.280 0.000 0.840 711 Q CB -0.365 28.532 28.738 0.265 0.000 0.898 711 Q HN 0.203 nan 8.270 nan 0.000 0.430 712 L N 0.450 121.820 121.223 0.245 0.000 2.042 712 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 712 L C 2.213 179.083 176.870 -0.000 0.000 1.076 712 L CA 1.418 56.243 54.840 -0.024 0.000 0.749 712 L CB -0.792 40.971 42.059 -0.494 0.000 0.893 712 L HN -0.064 nan 8.230 nan 0.000 0.432 713 V N -0.252 119.670 119.914 0.013 0.000 2.332 713 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 713 V C 2.587 178.666 176.094 -0.026 0.000 1.055 713 V CA 2.075 64.351 62.300 -0.040 0.000 1.038 713 V CB -0.910 30.862 31.823 -0.084 0.000 0.651 713 V HN 0.587 nan 8.190 nan 0.000 0.450 714 H N -1.015 118.087 119.070 0.052 0.000 2.395 714 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 714 H C 2.400 177.796 175.328 0.113 0.000 1.070 714 H CA 1.670 57.761 56.048 0.071 0.000 1.356 714 H CB -0.008 29.789 29.762 0.058 0.000 1.401 714 H HN 0.305 nan 8.280 nan 0.000 0.524 715 V N 0.776 120.835 119.914 0.242 0.000 2.407 715 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 715 V C 2.711 178.959 176.094 0.256 0.000 1.055 715 V CA 1.075 63.530 62.300 0.260 0.000 1.049 715 V CB -0.474 31.496 31.823 0.246 0.000 0.662 715 V HN 0.168 nan 8.190 nan 0.000 0.455 716 V N -0.226 119.757 119.914 0.115 0.000 2.343 716 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 716 V C 2.405 178.501 176.094 0.002 0.000 1.051 716 V CA 2.101 64.417 62.300 0.027 0.000 1.036 716 V CB -0.649 31.167 31.823 -0.011 0.000 0.654 716 V HN 0.550 nan 8.190 nan 0.000 0.451 717 K N -1.274 119.153 120.400 0.045 0.000 2.097 717 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 717 K C 1.939 178.570 176.600 0.051 0.000 1.050 717 K CA 1.839 58.144 56.287 0.029 0.000 0.938 717 K CB -0.305 32.216 32.500 0.035 0.000 0.718 717 K HN 0.645 nan 8.250 nan 0.000 0.442 718 W N 1.796 123.056 121.300 -0.066 0.000 2.354 718 W HA -0.220 4.440 4.660 -0.001 0.000 0.315 718 W C 2.185 178.594 176.519 -0.184 0.000 1.206 718 W CA 2.108 59.405 57.345 -0.080 0.000 1.290 718 W CB -0.481 28.957 29.460 -0.037 0.000 1.152 718 W HN 0.045 nan 8.180 nan 0.000 0.489 719 A N 1.109 123.712 122.820 -0.361 0.000 1.892 719 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 719 A C 1.980 178.854 177.584 -1.184 0.000 1.188 719 A CA 2.117 53.550 52.037 -1.006 0.000 0.631 719 A CB -0.860 17.694 19.000 -0.744 0.000 0.822 719 A HN 0.324 nan 8.150 nan 0.000 0.447 720 K N -0.279 119.692 120.400 -0.716 0.000 2.360 720 K HA -0.013 4.306 4.320 -0.001 0.000 0.201 720 K C 1.633 178.127 176.600 -0.176 0.000 1.046 720 K CA 1.064 57.132 56.287 -0.364 0.000 0.945 720 K CB -0.336 32.104 32.500 -0.101 0.000 0.750 720 K HN 0.493 nan 8.250 nan 0.000 0.464 721 A N 0.707 123.371 122.820 -0.260 0.000 2.348 721 A HA 0.194 4.513 4.320 -0.001 0.000 0.224 721 A C 0.820 178.292 177.584 -0.187 0.000 1.227 721 A CA -0.258 51.682 52.037 -0.162 0.000 0.885 721 A CB 0.061 18.987 19.000 -0.122 0.000 0.933 721 A HN 0.078 nan 8.150 nan 0.000 0.506 722 L N 1.115 122.166 121.223 -0.287 0.000 2.439 722 L HA 0.216 4.555 4.340 -0.001 0.000 0.269 722 L C -2.198 174.725 176.870 0.088 0.000 1.179 722 L CA -1.835 52.904 54.840 -0.169 0.000 0.828 722 L CB 0.499 42.410 42.059 -0.246 0.000 1.106 722 L HN 0.056 nan 8.230 nan 0.000 0.467 723 P HA 0.037 nan 4.420 nan 0.000 0.265 723 P C 0.702 178.170 177.300 0.281 0.000 1.193 723 P CA 0.694 63.907 63.100 0.189 0.000 0.765 723 P CB 0.743 32.567 31.700 0.208 0.000 0.823 724 G N 2.545 111.444 108.800 0.165 0.000 2.245 724 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.264 724 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.264 724 G C 0.952 175.925 174.900 0.122 0.000 0.985 724 G CA 0.352 45.520 45.100 0.114 0.000 0.625 724 G HN 0.500 nan 8.290 nan 0.000 0.536 725 F N 1.641 121.640 119.950 0.080 0.000 2.154 725 F HA -0.055 4.471 4.527 -0.001 0.000 0.301 725 F C 2.571 178.396 175.800 0.041 0.000 1.087 725 F CA 2.368 60.418 58.000 0.084 0.000 1.274 725 F CB -0.084 38.937 39.000 0.035 0.000 1.009 725 F HN 0.236 nan 8.300 nan 0.000 0.485 726 R N 0.059 120.575 120.500 0.027 0.000 2.323 726 R HA -0.035 4.304 4.340 -0.001 0.000 0.198 726 R C 1.563 177.767 176.300 -0.159 0.000 0.988 726 R CA 0.644 56.702 56.100 -0.071 0.000 1.041 726 R CB -0.646 29.659 30.300 0.008 0.000 0.926 726 R HN 0.515 nan 8.270 nan 0.000 0.476 727 N N 0.231 118.819 118.700 -0.187 0.000 2.331 727 N HA -0.023 4.716 4.740 -0.001 0.000 0.180 727 N C 0.188 175.527 175.510 -0.284 0.000 1.019 727 N CA 0.169 53.040 53.050 -0.299 0.000 0.881 727 N CB 0.175 38.502 38.487 -0.267 0.000 0.972 727 N HN 0.057 nan 8.380 nan 0.000 0.435 728 L N 0.924 122.039 121.223 -0.180 0.000 2.467 728 L HA 0.043 4.382 4.340 -0.001 0.000 0.270 728 L C 0.688 177.578 176.870 0.033 0.000 1.205 728 L CA -0.244 54.588 54.840 -0.014 0.000 0.828 728 L CB 0.277 42.232 42.059 -0.173 0.000 1.101 728 L HN 0.269 nan 8.230 nan 0.000 0.479 729 H N 0.115 119.247 119.070 0.104 0.000 2.871 729 H HA 0.029 4.584 4.556 -0.001 0.000 0.355 729 H C 0.877 176.205 175.328 0.000 0.000 1.092 729 H CA -0.167 55.925 56.048 0.074 0.000 1.420 729 H CB 1.034 30.853 29.762 0.095 0.000 1.400 729 H HN 0.380 nan 8.280 nan 0.000 0.604 730 V N 2.713 122.374 119.914 -0.421 0.000 2.370 730 V HA -0.309 3.811 4.120 -0.001 0.000 0.252 730 V C 1.473 177.607 176.094 0.067 0.000 1.068 730 V CA 2.203 64.397 62.300 -0.176 0.000 1.061 730 V CB -0.485 31.195 31.823 -0.239 0.000 0.656 730 V HN 0.789 nan 8.190 nan 0.000 0.455 731 D N -0.026 120.602 120.400 0.381 0.000 2.162 731 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 731 D C 1.877 178.263 176.300 0.143 0.000 0.967 731 D CA 1.166 55.316 54.000 0.251 0.000 0.840 731 D CB -0.421 40.518 40.800 0.232 0.000 0.972 731 D HN 0.407 nan 8.370 nan 0.000 0.482 732 D N 0.573 121.083 120.400 0.184 0.000 2.219 732 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 732 D C 1.976 178.320 176.300 0.072 0.000 0.970 732 D CA 0.518 54.577 54.000 0.099 0.000 0.851 732 D CB -0.079 40.800 40.800 0.132 0.000 0.943 732 D HN 0.313 nan 8.370 nan 0.000 0.488 733 Q N -0.297 119.531 119.800 0.046 0.000 1.993 733 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 733 Q C 2.087 178.200 176.000 0.188 0.000 0.984 733 Q CA 1.257 57.094 55.803 0.055 0.000 0.837 733 Q CB -0.114 28.637 28.738 0.021 0.000 0.902 733 Q HN 0.138 nan 8.270 nan 0.000 0.423 734 M N 0.193 119.849 119.600 0.093 0.000 2.229 734 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 734 M C 1.857 178.109 176.300 -0.079 0.000 1.063 734 M CA 1.521 56.839 55.300 0.031 0.000 1.114 734 M CB -0.356 32.244 32.600 -0.000 0.000 1.387 734 M HN 0.211 nan 8.290 nan 0.000 0.420 735 A N -1.059 121.675 122.820 -0.143 0.000 1.877 735 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 735 A C 2.226 179.512 177.584 -0.497 0.000 1.186 735 A CA 2.011 53.781 52.037 -0.446 0.000 0.620 735 A CB -1.291 17.517 19.000 -0.319 0.000 0.822 735 A HN 0.332 nan 8.150 nan 0.000 0.443 736 V N 0.092 119.949 119.914 -0.094 0.000 2.343 736 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 736 V C 2.428 178.580 176.094 0.097 0.000 1.051 736 V CA 2.093 64.451 62.300 0.096 0.000 1.036 736 V CB -0.554 31.426 31.823 0.261 0.000 0.654 736 V HN 0.577 nan 8.190 nan 0.000 0.451 737 I N -0.671 119.953 120.570 0.090 0.000 2.142 737 I HA -0.327 3.843 4.170 -0.001 0.000 0.240 737 I C 2.641 178.828 176.117 0.116 0.000 1.078 737 I CA 1.752 63.113 61.300 0.102 0.000 1.343 737 I CB -0.399 37.647 38.000 0.076 0.000 1.046 737 I HN 0.341 nan 8.210 nan 0.000 0.405 738 Q N -0.318 119.477 119.800 -0.008 0.000 2.096 738 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 738 Q C 2.227 178.380 176.000 0.255 0.000 0.982 738 Q CA 1.819 57.642 55.803 0.033 0.000 0.850 738 Q CB -0.228 28.430 28.738 -0.134 0.000 0.901 738 Q HN 0.478 nan 8.270 nan 0.000 0.422 739 Y N -0.150 120.261 120.300 0.184 0.000 2.242 739 Y HA -0.082 4.467 4.550 -0.001 0.000 0.291 739 Y C 2.450 178.482 175.900 0.219 0.000 1.137 739 Y CA 0.754 58.952 58.100 0.164 0.000 1.181 739 Y CB -0.373 38.135 38.460 0.080 0.000 0.989 739 Y HN -0.003 nan 8.280 nan 0.000 0.527 740 S N -1.143 114.766 115.700 0.350 0.000 2.501 740 S HA -0.097 4.372 4.470 -0.001 0.000 0.220 740 S C 1.569 176.330 174.600 0.267 0.000 0.997 740 S CA 0.210 58.559 58.200 0.249 0.000 0.919 740 S CB -0.456 62.842 63.200 0.163 0.000 0.778 740 S HN 0.668 nan 8.310 nan 0.000 0.523 741 W N 2.779 124.164 121.300 0.141 0.000 2.301 741 W HA -0.328 4.332 4.660 -0.001 0.000 0.325 741 W C 1.933 178.512 176.519 0.099 0.000 1.250 741 W CA 2.159 59.575 57.345 0.117 0.000 1.261 741 W CB -0.745 28.792 29.460 0.128 0.000 1.157 741 W HN 0.305 nan 8.180 nan 0.000 0.473 742 M N 1.595 120.975 119.600 -0.365 0.000 2.080 742 M HA 0.012 4.491 4.480 -0.001 0.000 0.260 742 M C 2.231 178.341 176.300 -0.316 0.000 1.068 742 M CA 2.743 57.645 55.300 -0.663 0.000 1.109 742 M CB -1.440 30.686 32.600 -0.790 0.000 1.342 742 M HN 0.129 nan 8.290 nan 0.000 0.405 743 G N -0.219 108.501 108.800 -0.135 0.000 2.418 743 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 743 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 743 G C 1.533 176.435 174.900 0.004 0.000 1.158 743 G CA 1.056 46.126 45.100 -0.050 0.000 0.771 743 G HN 0.506 nan 8.290 nan 0.000 0.545 744 L N -0.262 120.964 121.223 0.004 0.000 2.046 744 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 744 L C 3.105 179.992 176.870 0.029 0.000 1.077 744 L CA 0.990 55.842 54.840 0.021 0.000 0.747 744 L CB -0.290 41.776 42.059 0.010 0.000 0.896 744 L HN 0.220 nan 8.230 nan 0.000 0.432 745 M N -1.072 118.504 119.600 -0.040 0.000 2.086 745 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 745 M C 2.345 178.650 176.300 0.007 0.000 1.067 745 M CA 1.469 56.744 55.300 -0.042 0.000 1.116 745 M CB -0.276 32.225 32.600 -0.166 0.000 1.348 745 M HN 0.092 nan 8.290 nan 0.000 0.407 746 V N -0.075 119.837 119.914 -0.004 0.000 2.287 746 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 746 V C 2.119 178.309 176.094 0.160 0.000 1.053 746 V CA 1.950 64.273 62.300 0.037 0.000 1.027 746 V CB -0.761 31.068 31.823 0.010 0.000 0.646 746 V HN 0.346 nan 8.190 nan 0.000 0.447 747 F N 1.186 121.182 119.950 0.077 0.000 2.102 747 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 747 F C 2.277 178.285 175.800 0.348 0.000 1.105 747 F CA 1.380 59.519 58.000 0.232 0.000 1.239 747 F CB -0.581 38.527 39.000 0.179 0.000 0.991 747 F HN 0.077 nan 8.300 nan 0.000 0.474 748 A N 0.090 123.083 122.820 0.287 0.000 1.930 748 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 748 A C 2.309 179.935 177.584 0.071 0.000 1.175 748 A CA 1.527 53.700 52.037 0.227 0.000 0.627 748 A CB -0.787 18.293 19.000 0.133 0.000 0.815 748 A HN 0.469 nan 8.150 nan 0.000 0.443 749 M N 0.168 119.786 119.600 0.031 0.000 2.175 749 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 749 M C 2.030 178.271 176.300 -0.098 0.000 1.063 749 M CA 1.838 57.097 55.300 -0.069 0.000 1.119 749 M CB -1.175 31.334 32.600 -0.152 0.000 1.377 749 M HN 0.393 nan 8.290 nan 0.000 0.415 750 G N -0.191 108.612 108.800 0.004 0.000 2.422 750 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 750 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 750 G C 1.451 176.390 174.900 0.065 0.000 1.146 750 G CA 0.631 45.794 45.100 0.106 0.000 0.769 750 G HN 0.703 nan 8.290 nan 0.000 0.547 751 W N 1.517 122.524 121.300 -0.489 0.000 2.378 751 W HA -0.041 4.618 4.660 -0.002 0.000 0.313 751 W C 2.584 178.728 176.519 -0.625 0.000 1.197 751 W CA 1.086 57.782 57.345 -1.083 0.000 1.304 751 W CB -0.133 28.216 29.460 -1.851 0.000 1.148 751 W HN 0.147 nan 8.180 nan 0.000 0.494 752 R N 0.315 120.556 120.500 -0.431 0.000 2.103 752 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 752 R C 2.435 178.409 176.300 -0.544 0.000 1.142 752 R CA 2.058 57.857 56.100 -0.502 0.000 0.960 752 R CB -0.743 29.400 30.300 -0.262 0.000 0.858 752 R HN 0.097 nan 8.270 nan 0.000 0.439 753 S N 0.603 116.109 115.700 -0.323 0.000 2.368 753 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 753 S C 1.484 175.930 174.600 -0.258 0.000 1.029 753 S CA 1.162 59.228 58.200 -0.224 0.000 0.988 753 S CB -0.326 62.786 63.200 -0.146 0.000 0.838 753 S HN 0.295 nan 8.310 nan 0.000 0.462 754 F N 3.130 122.816 119.950 -0.441 0.000 2.075 754 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 754 F C 2.712 178.160 175.800 -0.588 0.000 1.113 754 F CA 2.088 59.801 58.000 -0.477 0.000 1.218 754 F CB -1.372 37.317 39.000 -0.518 0.000 0.984 754 F HN 0.308 nan 8.300 nan 0.000 0.472 755 T N -1.607 112.267 114.554 -1.133 0.000 2.821 755 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 755 T C 1.650 175.877 174.700 -0.787 0.000 1.046 755 T CA 1.846 63.241 62.100 -1.175 0.000 1.139 755 T CB -0.895 67.266 68.868 -1.178 0.000 0.871 755 T HN 0.407 nan 8.240 nan 0.000 0.454 756 N N 1.089 119.369 118.700 -0.700 0.000 2.305 756 N HA 0.111 4.851 4.740 -0.001 0.000 0.179 756 N C 1.308 176.598 175.510 -0.367 0.000 1.019 756 N CA 1.100 53.804 53.050 -0.576 0.000 0.869 756 N CB 0.309 38.253 38.487 -0.906 0.000 1.000 756 N HN 0.498 nan 8.380 nan 0.000 0.431 757 V N -2.576 117.153 119.914 -0.308 0.000 2.991 757 V HA 0.335 4.454 4.120 -0.001 0.000 0.355 757 V C 0.122 176.118 176.094 -0.164 0.000 1.384 757 V CA -0.618 61.582 62.300 -0.166 0.000 1.171 757 V CB -0.705 31.096 31.823 -0.037 0.000 1.190 757 V HN 0.365 nan 8.190 nan 0.000 0.540 758 N N 1.643 120.191 118.700 -0.254 0.000 2.710 758 N HA -0.308 4.431 4.740 -0.001 0.000 0.249 758 N C 0.636 176.099 175.510 -0.078 0.000 1.059 758 N CA 0.647 53.587 53.050 -0.182 0.000 0.720 758 N CB -0.705 37.702 38.487 -0.133 0.000 0.983 758 N HN 0.888 nan 8.380 nan 0.000 0.544 759 S N -2.602 113.048 115.700 -0.083 0.000 3.261 759 S HA -0.263 4.207 4.470 -0.001 0.000 0.287 759 S C 1.080 175.641 174.600 -0.065 0.000 1.281 759 S CA 1.395 59.549 58.200 -0.076 0.000 1.053 759 S CB -0.829 62.306 63.200 -0.107 0.000 1.251 759 S HN 0.691 nan 8.310 nan 0.000 0.659 760 R N 0.550 121.022 120.500 -0.046 0.000 2.148 760 R HA 0.291 4.631 4.340 -0.001 0.000 0.223 760 R C 0.614 176.916 176.300 0.003 0.000 1.088 760 R CA 1.443 57.533 56.100 -0.016 0.000 0.985 760 R CB 0.080 30.375 30.300 -0.009 0.000 0.880 760 R HN 0.647 nan 8.270 nan 0.000 0.451 761 M N -0.801 118.799 119.600 0.000 0.000 2.664 761 M HA 0.314 4.793 4.480 -0.001 0.000 0.279 761 M C -1.202 175.089 176.300 -0.016 0.000 1.275 761 M CA -0.977 54.340 55.300 0.028 0.000 0.829 761 M CB 2.479 35.120 32.600 0.068 0.000 1.727 761 M HN -0.243 nan 8.290 nan 0.000 0.459 762 L N 1.596 122.799 121.223 -0.033 0.000 2.283 762 L HA 0.264 4.604 4.340 -0.001 0.000 0.287 762 L C -1.011 175.705 176.870 -0.257 0.000 1.073 762 L CA -0.233 54.450 54.840 -0.263 0.000 0.822 762 L CB 0.146 41.917 42.059 -0.481 0.000 1.186 762 L HN 0.600 nan 8.230 nan 0.000 0.436 763 Y N 3.852 123.941 120.300 -0.352 0.000 2.736 763 Y HA 0.131 4.680 4.550 -0.001 0.000 0.339 763 Y C 0.875 176.620 175.900 -0.259 0.000 1.301 763 Y CA -0.175 57.791 58.100 -0.224 0.000 1.676 763 Y CB -0.076 38.273 38.460 -0.185 0.000 1.725 763 Y HN 0.514 nan 8.280 nan 0.000 0.466 764 F N 2.273 122.146 119.950 -0.128 0.000 2.095 764 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 764 F C 1.488 177.224 175.800 -0.106 0.000 1.104 764 F CA 1.300 59.206 58.000 -0.156 0.000 1.232 764 F CB -0.083 38.741 39.000 -0.294 0.000 0.987 764 F HN 0.407 nan 8.300 nan 0.000 0.475 765 A N -1.900 120.889 122.820 -0.052 0.000 2.599 765 A HA 0.481 4.801 4.320 -0.001 0.000 0.290 765 A C -2.154 175.158 177.584 -0.454 0.000 1.101 765 A CA -1.027 50.944 52.037 -0.110 0.000 0.674 765 A CB 0.272 19.261 19.000 -0.017 0.000 1.277 765 A HN -0.173 nan 8.150 nan 0.000 0.419 766 P HA -0.098 nan 4.420 nan 0.000 0.218 766 P C 0.367 177.537 177.300 -0.216 0.000 1.148 766 P CA 1.830 64.746 63.100 -0.307 0.000 0.822 766 P CB 0.058 31.761 31.700 0.005 0.000 0.784 767 D N -1.552 118.786 120.400 -0.104 0.000 2.358 767 D HA 0.090 4.729 4.640 -0.001 0.000 0.224 767 D C 0.137 176.449 176.300 0.021 0.000 1.123 767 D CA -0.124 53.865 54.000 -0.018 0.000 0.833 767 D CB -0.284 40.534 40.800 0.029 0.000 0.946 767 D HN 0.101 nan 8.370 nan 0.000 0.505 768 L N 0.912 122.106 121.223 -0.049 0.000 2.448 768 L HA 0.273 4.612 4.340 -0.001 0.000 0.257 768 L C -1.589 175.339 176.870 0.097 0.000 1.504 768 L CA -0.628 54.225 54.840 0.022 0.000 0.852 768 L CB 1.421 43.470 42.059 -0.017 0.000 1.051 768 L HN -0.220 nan 8.230 nan 0.000 0.518 769 V N 2.695 122.657 119.914 0.081 0.000 2.394 769 V HA 0.428 4.548 4.120 -0.001 0.000 0.282 769 V C -0.238 176.071 176.094 0.360 0.000 1.031 769 V CA -0.339 62.023 62.300 0.102 0.000 0.881 769 V CB 1.276 33.068 31.823 -0.052 0.000 0.982 769 V HN 0.275 nan 8.190 nan 0.000 0.451 770 F N 5.355 125.366 119.950 0.101 0.000 2.391 770 F HA 0.434 4.960 4.527 -0.001 0.000 0.359 770 F C 0.686 176.532 175.800 0.077 0.000 1.122 770 F CA -1.297 56.775 58.000 0.120 0.000 1.120 770 F CB 0.937 40.080 39.000 0.240 0.000 1.142 770 F HN 0.682 nan 8.300 nan 0.000 0.483 771 N N 1.830 120.630 118.700 0.167 0.000 2.476 771 N HA 0.154 4.893 4.740 -0.001 0.000 0.287 771 N C 0.764 176.368 175.510 0.155 0.000 1.262 771 N CA -0.510 52.623 53.050 0.137 0.000 0.980 771 N CB 0.368 38.921 38.487 0.110 0.000 1.163 771 N HN 0.420 nan 8.380 nan 0.000 0.592 772 E N -1.023 119.280 120.200 0.171 0.000 2.118 772 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 772 E C 1.319 178.078 176.600 0.265 0.000 0.992 772 E CA 1.184 57.726 56.400 0.236 0.000 0.804 772 E CB -0.422 29.419 29.700 0.235 0.000 0.741 772 E HN 0.632 nan 8.360 nan 0.000 0.458 773 Y N 1.824 122.173 120.300 0.082 0.000 2.128 773 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 773 Y C 2.333 178.256 175.900 0.038 0.000 1.154 773 Y CA 1.758 59.893 58.100 0.059 0.000 1.149 773 Y CB -0.101 38.366 38.460 0.012 0.000 0.976 773 Y HN -0.123 nan 8.280 nan 0.000 0.505 774 R N -0.726 119.714 120.500 -0.100 0.000 2.092 774 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 774 R C 2.372 178.433 176.300 -0.399 0.000 1.119 774 R CA 1.663 57.481 56.100 -0.471 0.000 0.970 774 R CB -0.303 29.497 30.300 -0.833 0.000 0.864 774 R HN 0.422 nan 8.270 nan 0.000 0.440 775 M N -0.634 118.947 119.600 -0.032 0.000 2.108 775 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 775 M C 2.397 178.853 176.300 0.260 0.000 1.066 775 M CA 1.560 56.992 55.300 0.220 0.000 1.107 775 M CB -0.458 32.267 32.600 0.208 0.000 1.356 775 M HN 0.303 nan 8.290 nan 0.000 0.406 776 H N 0.508 119.677 119.070 0.165 0.000 2.333 776 H HA -0.072 4.483 4.556 -0.001 0.000 0.302 776 H C 1.877 177.175 175.328 -0.050 0.000 1.075 776 H CA 1.281 57.378 56.048 0.082 0.000 1.348 776 H CB 0.148 29.882 29.762 -0.047 0.000 1.393 776 H HN 0.194 nan 8.280 nan 0.000 0.509 777 K N 0.783 121.069 120.400 -0.189 0.000 2.147 777 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 777 K C 2.257 178.855 176.600 -0.003 0.000 1.049 777 K CA 1.209 57.367 56.287 -0.216 0.000 0.936 777 K CB -0.089 32.189 32.500 -0.370 0.000 0.722 777 K HN 0.390 nan 8.250 nan 0.000 0.446 778 S N 0.163 115.874 115.700 0.019 0.000 2.515 778 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 778 S C 0.650 175.476 174.600 0.377 0.000 0.987 778 S CA 0.324 58.648 58.200 0.206 0.000 0.936 778 S CB -0.160 63.165 63.200 0.208 0.000 0.766 778 S HN 0.306 nan 8.310 nan 0.000 0.528 779 R N -0.354 120.238 120.500 0.153 0.000 3.951 779 R HA -0.146 4.193 4.340 -0.001 0.000 0.352 779 R C -0.276 176.061 176.300 0.062 0.000 1.178 779 R CA 1.472 57.639 56.100 0.111 0.000 0.949 779 R CB -2.481 27.920 30.300 0.169 0.000 1.452 779 R HN 0.664 nan 8.270 nan 0.000 0.540 780 M N -2.044 117.508 119.600 -0.080 0.000 2.876 780 M HA 0.192 4.671 4.480 -0.001 0.000 0.367 780 M C 0.731 177.004 176.300 -0.045 0.000 1.242 780 M CA -0.334 54.794 55.300 -0.287 0.000 0.889 780 M CB 0.236 32.433 32.600 -0.671 0.000 1.353 780 M HN 0.059 nan 8.290 nan 0.000 0.511 781 Y N 2.546 122.823 120.300 -0.038 0.000 2.081 781 Y HA -0.335 4.215 4.550 -0.002 0.000 0.280 781 Y C 2.731 178.647 175.900 0.026 0.000 1.163 781 Y CA 2.876 60.993 58.100 0.029 0.000 1.135 781 Y CB 0.049 38.547 38.460 0.064 0.000 0.970 781 Y HN 0.571 nan 8.280 nan 0.000 0.498 782 S N -0.438 115.365 115.700 0.171 0.000 2.370 782 S HA -0.299 4.170 4.470 -0.001 0.000 0.226 782 S C 1.752 176.338 174.600 -0.024 0.000 1.033 782 S CA 1.577 59.828 58.200 0.085 0.000 1.011 782 S CB -0.689 62.577 63.200 0.109 0.000 0.852 782 S HN 0.577 nan 8.310 nan 0.000 0.457 783 Q N 0.577 120.348 119.800 -0.048 0.000 2.079 783 Q HA 0.062 4.401 4.340 -0.001 0.000 0.200 783 Q C 2.509 178.459 176.000 -0.084 0.000 0.974 783 Q CA 1.685 57.447 55.803 -0.068 0.000 0.840 783 Q CB -0.944 27.727 28.738 -0.111 0.000 0.898 783 Q HN 0.690 nan 8.270 nan 0.000 0.430 784 C N -0.748 118.486 119.300 -0.110 0.000 2.425 784 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 784 C C 2.552 177.443 174.990 -0.167 0.000 1.280 784 C CA 0.403 59.354 59.018 -0.112 0.000 1.744 784 C CB -0.756 26.939 27.740 -0.076 0.000 1.989 784 C HN 0.330 nan 8.230 nan 0.000 0.491 785 V N 1.239 121.004 119.914 -0.249 0.000 2.490 785 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 785 V C 2.626 178.685 176.094 -0.059 0.000 1.061 785 V CA 1.682 63.868 62.300 -0.189 0.000 1.064 785 V CB -0.615 31.082 31.823 -0.210 0.000 0.670 785 V HN 0.506 nan 8.190 nan 0.000 0.461 786 R N -0.621 119.849 120.500 -0.050 0.000 2.090 786 R HA -0.013 4.327 4.340 -0.001 0.000 0.228 786 R C 2.203 178.505 176.300 0.003 0.000 1.110 786 R CA 1.261 57.354 56.100 -0.012 0.000 0.973 786 R CB -0.422 29.866 30.300 -0.019 0.000 0.869 786 R HN 0.457 nan 8.270 nan 0.000 0.440 787 M N -0.042 119.535 119.600 -0.039 0.000 2.175 787 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 787 M C 2.455 178.709 176.300 -0.077 0.000 1.063 787 M CA 1.263 56.527 55.300 -0.059 0.000 1.119 787 M CB -0.262 32.279 32.600 -0.098 0.000 1.377 787 M HN 0.022 nan 8.290 nan 0.000 0.415 788 R N -0.416 120.037 120.500 -0.079 0.000 2.096 788 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 788 R C 2.213 178.454 176.300 -0.098 0.000 1.127 788 R CA 1.423 57.469 56.100 -0.090 0.000 0.968 788 R CB -0.534 29.723 30.300 -0.072 0.000 0.861 788 R HN 0.497 nan 8.270 nan 0.000 0.440 789 H N 0.536 119.532 119.070 -0.124 0.000 2.353 789 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 789 H C 2.069 177.264 175.328 -0.221 0.000 1.090 789 H CA 1.712 57.683 56.048 -0.129 0.000 1.327 789 H CB 0.070 29.825 29.762 -0.013 0.000 1.383 789 H HN 0.173 nan 8.280 nan 0.000 0.508 790 L N 0.423 121.610 121.223 -0.060 0.000 2.042 790 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 790 L C 2.737 179.374 176.870 -0.389 0.000 1.076 790 L CA 2.210 56.940 54.840 -0.182 0.000 0.749 790 L CB -1.096 40.918 42.059 -0.076 0.000 0.893 790 L HN 0.133 nan 8.230 nan 0.000 0.432 791 S N -1.118 114.440 115.700 -0.236 0.000 2.368 791 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 791 S C 1.969 176.356 174.600 -0.354 0.000 1.030 791 S CA 1.553 59.682 58.200 -0.117 0.000 0.999 791 S CB -0.302 62.857 63.200 -0.069 0.000 0.844 791 S HN 0.724 nan 8.310 nan 0.000 0.459 792 Q N 0.284 119.721 119.800 -0.606 0.000 2.170 792 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 792 Q C 2.135 177.309 176.000 -1.377 0.000 0.976 792 Q CA 1.374 56.528 55.803 -1.081 0.000 0.858 792 Q CB -0.173 27.660 28.738 -1.508 0.000 0.907 792 Q HN 0.657 nan 8.270 nan 0.000 0.433 793 E N -0.017 119.576 120.200 -1.011 0.000 2.204 793 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 793 E C 1.574 177.869 176.600 -0.507 0.000 0.990 793 E CA 0.679 56.731 56.400 -0.580 0.000 0.821 793 E CB -0.058 29.422 29.700 -0.368 0.000 0.750 793 E HN 0.331 nan 8.360 nan 0.000 0.477 794 F N 0.645 120.246 119.950 -0.583 0.000 2.216 794 F HA -0.068 4.458 4.527 -0.001 0.000 0.300 794 F C 2.446 177.639 175.800 -1.013 0.000 1.085 794 F CA 1.306 58.894 58.000 -0.686 0.000 1.326 794 F CB -0.725 37.767 39.000 -0.847 0.000 1.027 794 F HN 0.035 nan 8.300 nan 0.000 0.497 795 G N -1.243 106.937 108.800 -1.033 0.000 2.408 795 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.213 795 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.213 795 G C 1.412 176.243 174.900 -0.115 0.000 1.177 795 G CA 0.275 45.013 45.100 -0.603 0.000 0.802 795 G HN 0.216 nan 8.290 nan 0.000 0.533 796 W N 0.990 122.188 121.300 -0.169 0.000 2.338 796 W HA 0.099 4.760 4.660 0.001 0.000 0.304 796 W C 2.284 178.764 176.519 -0.066 0.000 1.212 796 W CA 0.389 57.675 57.345 -0.099 0.000 1.264 796 W CB -1.068 28.320 29.460 -0.120 0.000 1.142 796 W HN 0.131 nan 8.180 nan 0.000 0.512 797 L N -0.002 121.299 121.223 0.130 0.000 2.599 797 L HA 0.017 4.356 4.340 -0.001 0.000 0.230 797 L C 0.733 177.661 176.870 0.096 0.000 1.141 797 L CA 0.412 55.310 54.840 0.098 0.000 0.877 797 L CB -0.783 41.314 42.059 0.064 0.000 1.009 797 L HN 0.012 nan 8.230 nan 0.000 0.447 798 Q N 0.860 120.708 119.800 0.080 0.000 2.451 798 Q HA -0.197 4.143 4.340 -0.001 0.000 0.305 798 Q C -0.357 175.743 176.000 0.167 0.000 1.345 798 Q CA 0.136 56.010 55.803 0.118 0.000 0.854 798 Q CB -1.142 27.670 28.738 0.123 0.000 1.162 798 Q HN 0.285 nan 8.270 nan 0.000 0.440 799 I N 1.526 122.217 120.570 0.203 0.000 2.598 799 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 799 I C 1.666 178.007 176.117 0.373 0.000 1.140 799 I CA 0.889 62.375 61.300 0.310 0.000 1.420 799 I CB -0.085 38.213 38.000 0.496 0.000 1.387 799 I HN 0.252 nan 8.210 nan 0.000 0.553 800 T N 4.678 119.394 114.554 0.271 0.000 2.882 800 T HA 0.277 4.627 4.350 -0.001 0.000 0.287 800 T C -1.766 173.065 174.700 0.218 0.000 1.014 800 T CA -1.538 60.718 62.100 0.260 0.000 1.049 800 T CB 1.273 70.246 68.868 0.175 0.000 1.001 800 T HN 0.328 nan 8.240 nan 0.000 0.525 801 P HA -0.063 nan 4.420 nan 0.000 0.218 801 P C 1.411 178.731 177.300 0.034 0.000 1.148 801 P CA 0.954 64.123 63.100 0.114 0.000 0.822 801 P CB 0.057 31.904 31.700 0.245 0.000 0.784 802 Q N -0.531 119.319 119.800 0.083 0.000 2.137 802 Q HA -0.091 4.248 4.340 -0.001 0.000 0.198 802 Q C 2.049 178.098 176.000 0.081 0.000 0.960 802 Q CA 1.264 57.113 55.803 0.078 0.000 0.847 802 Q CB -0.715 28.080 28.738 0.094 0.000 0.915 802 Q HN 0.376 nan 8.270 nan 0.000 0.448 803 E N -0.358 119.902 120.200 0.100 0.000 2.077 803 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 803 E C 1.559 178.226 176.600 0.111 0.000 0.989 803 E CA 0.901 57.376 56.400 0.125 0.000 0.800 803 E CB -0.183 29.610 29.700 0.156 0.000 0.746 803 E HN 0.322 nan 8.360 nan 0.000 0.452 804 F N 1.533 121.390 119.950 -0.155 0.000 2.095 804 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 804 F C 1.831 177.553 175.800 -0.130 0.000 1.104 804 F CA 1.374 59.183 58.000 -0.318 0.000 1.232 804 F CB -0.257 37.959 39.000 -1.308 0.000 0.987 804 F HN -0.086 nan 8.300 nan 0.000 0.475 805 L N -0.644 120.348 121.223 -0.385 0.000 2.046 805 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 805 L C 2.858 179.677 176.870 -0.084 0.000 1.077 805 L CA 1.412 56.056 54.840 -0.328 0.000 0.747 805 L CB -1.081 40.926 42.059 -0.087 0.000 0.896 805 L HN 0.430 nan 8.230 nan 0.000 0.432 806 C N 0.109 119.446 119.300 0.062 0.000 2.440 806 C HA -0.141 4.318 4.460 -0.001 0.000 0.278 806 C C 2.903 178.017 174.990 0.206 0.000 1.295 806 C CA 0.660 59.823 59.018 0.241 0.000 1.738 806 C CB -0.474 27.438 27.740 0.287 0.000 1.987 806 C HN 0.440 nan 8.230 nan 0.000 0.492 807 M N 0.225 119.891 119.600 0.110 0.000 2.132 807 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 807 M C 2.319 178.575 176.300 -0.073 0.000 1.065 807 M CA 1.909 57.243 55.300 0.057 0.000 1.122 807 M CB -0.609 32.077 32.600 0.143 0.000 1.365 807 M HN 0.372 nan 8.290 nan 0.000 0.411 808 K N 0.727 121.083 120.400 -0.074 0.000 2.097 808 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 808 K C 1.942 178.601 176.600 0.098 0.000 1.049 808 K CA 1.475 57.702 56.287 -0.100 0.000 0.933 808 K CB -0.077 32.236 32.500 -0.311 0.000 0.717 808 K HN 0.268 nan 8.250 nan 0.000 0.442 809 A N 1.335 124.301 122.820 0.243 0.000 1.902 809 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 809 A C 2.105 179.793 177.584 0.173 0.000 1.181 809 A CA 1.140 53.368 52.037 0.319 0.000 0.623 809 A CB -0.636 18.645 19.000 0.469 0.000 0.818 809 A HN 0.404 nan 8.150 nan 0.000 0.443 810 L N -0.584 120.789 121.223 0.249 0.000 2.131 810 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 810 L C 2.453 179.393 176.870 0.117 0.000 1.092 810 L CA 1.149 56.144 54.840 0.257 0.000 0.759 810 L CB -0.272 41.943 42.059 0.261 0.000 0.903 810 L HN 0.445 nan 8.230 nan 0.000 0.435 811 L N -0.692 120.526 121.223 -0.008 0.000 2.127 811 L HA -0.268 4.071 4.340 -0.001 0.000 0.211 811 L C 2.488 179.323 176.870 -0.059 0.000 1.089 811 L CA 0.797 55.591 54.840 -0.077 0.000 0.757 811 L CB -0.211 41.736 42.059 -0.186 0.000 0.899 811 L HN 0.324 nan 8.230 nan 0.000 0.434 812 L N -0.618 120.516 121.223 -0.148 0.000 2.131 812 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 812 L C 1.055 177.686 176.870 -0.399 0.000 1.092 812 L CA 1.769 56.409 54.840 -0.333 0.000 0.759 812 L CB -0.373 41.262 42.059 -0.707 0.000 0.903 812 L HN 0.054 nan 8.230 nan 0.000 0.435 813 F N -1.124 118.851 119.950 0.042 0.000 2.986 813 F HA 0.311 4.837 4.527 -0.002 0.000 0.297 813 F C 1.399 177.308 175.800 0.182 0.000 1.210 813 F CA -0.134 57.911 58.000 0.074 0.000 1.346 813 F CB -0.476 38.325 39.000 -0.332 0.000 1.007 813 F HN -0.081 nan 8.300 nan 0.000 0.512 814 S N 0.646 116.479 115.700 0.222 0.000 2.730 814 S HA 0.388 4.857 4.470 -0.001 0.000 0.244 814 S C -0.016 174.598 174.600 0.023 0.000 1.022 814 S CA -0.163 58.090 58.200 0.087 0.000 1.014 814 S CB 0.295 63.481 63.200 -0.022 0.000 0.963 814 S HN 0.358 nan 8.310 nan 0.000 0.540 815 I N 1.999 122.629 120.570 0.100 0.000 2.651 815 I HA 0.504 4.674 4.170 -0.001 0.000 0.287 815 I C -1.932 174.195 176.117 0.018 0.000 1.244 815 I CA -0.996 60.311 61.300 0.013 0.000 1.061 815 I CB 1.217 39.223 38.000 0.011 0.000 1.286 815 I HN 0.187 nan 8.210 nan 0.000 0.434 816 I N 4.468 124.972 120.570 -0.110 0.000 3.095 816 I HA 0.741 4.911 4.170 -0.001 0.000 0.310 816 I C -2.840 173.147 176.117 -0.216 0.000 1.196 816 I CA -2.674 58.522 61.300 -0.172 0.000 0.985 816 I CB 1.861 39.629 38.000 -0.387 0.000 1.250 816 I HN 0.206 nan 8.210 nan 0.000 0.446 817 P HA 0.032 nan 4.420 nan 0.000 0.267 817 P C 0.872 178.086 177.300 -0.144 0.000 1.205 817 P CA -0.050 62.943 63.100 -0.179 0.000 0.765 817 P CB 1.027 32.670 31.700 -0.095 0.000 0.828 818 V N 2.886 122.723 119.914 -0.129 0.000 2.546 818 V HA -0.203 3.916 4.120 -0.001 0.000 0.254 818 V C 1.194 177.240 176.094 -0.080 0.000 1.076 818 V CA 2.536 64.780 62.300 -0.094 0.000 1.087 818 V CB -0.761 31.015 31.823 -0.078 0.000 0.674 818 V HN 0.671 nan 8.190 nan 0.000 0.470 819 D N -1.091 119.261 120.400 -0.080 0.000 2.722 819 D HA 0.330 4.970 4.640 -0.001 0.000 0.239 819 D C 0.704 176.958 176.300 -0.076 0.000 1.249 819 D CA 0.570 54.529 54.000 -0.068 0.000 0.830 819 D CB -0.207 40.559 40.800 -0.057 0.000 1.025 819 D HN 0.540 nan 8.370 nan 0.000 0.486 820 G N -0.123 108.619 108.800 -0.096 0.000 2.894 820 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.247 820 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.247 820 G C -0.548 174.285 174.900 -0.111 0.000 1.442 820 G CA -0.072 44.959 45.100 -0.115 0.000 0.897 820 G HN 0.385 nan 8.290 nan 0.000 0.550 821 L N 0.235 121.382 121.223 -0.126 0.000 2.492 821 L HA 0.496 4.835 4.340 -0.001 0.000 0.263 821 L C 1.971 178.777 176.870 -0.107 0.000 1.062 821 L CA -1.194 53.585 54.840 -0.101 0.000 0.817 821 L CB 0.748 42.745 42.059 -0.103 0.000 1.441 821 L HN 0.606 nan 8.230 nan 0.000 0.493 822 K N 0.122 120.444 120.400 -0.130 0.000 2.032 822 K HA -0.113 4.207 4.320 -0.001 0.000 0.209 822 K C 0.476 176.966 176.600 -0.184 0.000 1.048 822 K CA 1.408 57.567 56.287 -0.214 0.000 0.927 822 K CB -0.329 31.901 32.500 -0.450 0.000 0.712 822 K HN 0.392 nan 8.250 nan 0.000 0.441 823 N N 1.082 119.708 118.700 -0.122 0.000 2.790 823 N HA 0.020 4.759 4.740 -0.001 0.000 0.256 823 N C 0.468 175.915 175.510 -0.105 0.000 1.409 823 N CA 0.002 52.953 53.050 -0.166 0.000 0.799 823 N CB 1.255 39.637 38.487 -0.174 0.000 1.170 823 N HN -0.014 nan 8.380 nan 0.000 0.507 824 Q N 1.280 121.022 119.800 -0.097 0.000 2.181 824 Q HA -0.066 4.273 4.340 -0.001 0.000 0.205 824 Q C 1.148 177.170 176.000 0.036 0.000 0.980 824 Q CA 1.702 57.492 55.803 -0.021 0.000 0.862 824 Q CB 0.299 29.001 28.738 -0.060 0.000 0.905 824 Q HN 0.148 nan 8.270 nan 0.000 0.429 825 K N -0.321 120.017 120.400 -0.103 0.000 2.063 825 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 825 K C 1.716 178.354 176.600 0.064 0.000 1.048 825 K CA 1.110 57.350 56.287 -0.079 0.000 0.928 825 K CB -0.633 31.742 32.500 -0.209 0.000 0.713 825 K HN 0.252 nan 8.250 nan 0.000 0.442 826 F N -0.142 119.846 119.950 0.064 0.000 2.134 826 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 826 F C 2.252 178.069 175.800 0.029 0.000 1.097 826 F CA 0.283 58.303 58.000 0.034 0.000 1.264 826 F CB -1.224 37.795 39.000 0.033 0.000 1.001 826 F HN -0.008 nan 8.300 nan 0.000 0.479 827 F N 1.437 121.474 119.950 0.145 0.000 2.102 827 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 827 F C 2.132 177.940 175.800 0.013 0.000 1.105 827 F CA 1.782 59.825 58.000 0.071 0.000 1.239 827 F CB -0.426 38.627 39.000 0.087 0.000 0.991 827 F HN -0.147 nan 8.300 nan 0.000 0.474 828 D N 0.317 120.866 120.400 0.247 0.000 2.123 828 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 828 D C 2.132 178.409 176.300 -0.037 0.000 0.992 828 D CA 1.631 55.701 54.000 0.116 0.000 0.833 828 D CB -0.510 40.368 40.800 0.129 0.000 0.954 828 D HN 0.556 nan 8.370 nan 0.000 0.455 829 E N -0.222 119.972 120.200 -0.010 0.000 2.072 829 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 829 E C 2.026 178.548 176.600 -0.130 0.000 0.985 829 E CA 0.316 56.695 56.400 -0.034 0.000 0.801 829 E CB -0.006 29.714 29.700 0.033 0.000 0.750 829 E HN 0.011 nan 8.360 nan 0.000 0.452 830 L N 1.694 122.776 121.223 -0.234 0.000 1.989 830 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 830 L C 2.518 179.082 176.870 -0.510 0.000 1.071 830 L CA 1.854 56.449 54.840 -0.409 0.000 0.749 830 L CB -0.859 40.795 42.059 -0.675 0.000 0.890 830 L HN 0.097 nan 8.230 nan 0.000 0.431 831 R N -0.927 119.178 120.500 -0.657 0.000 2.083 831 R HA -0.243 4.097 4.340 -0.001 0.000 0.237 831 R C 2.410 178.640 176.300 -0.117 0.000 1.137 831 R CA 2.224 58.071 56.100 -0.421 0.000 0.951 831 R CB -0.386 29.692 30.300 -0.370 0.000 0.851 831 R HN 0.440 nan 8.270 nan 0.000 0.434 832 M N 0.549 120.090 119.600 -0.098 0.000 2.108 832 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 832 M C 1.265 177.538 176.300 -0.045 0.000 1.066 832 M CA 2.195 57.475 55.300 -0.032 0.000 1.107 832 M CB -0.221 32.359 32.600 -0.033 0.000 1.356 832 M HN 0.261 nan 8.290 nan 0.000 0.406 833 N N -1.172 117.475 118.700 -0.088 0.000 2.166 833 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 833 N C 1.364 176.721 175.510 -0.255 0.000 1.019 833 N CA 1.545 54.495 53.050 -0.167 0.000 0.856 833 N CB -0.224 38.148 38.487 -0.192 0.000 0.993 833 N HN 0.428 nan 8.380 nan 0.000 0.426 834 Y N 0.943 121.124 120.300 -0.199 0.000 2.314 834 Y HA 0.014 4.563 4.550 -0.001 0.000 0.293 834 Y C 2.006 177.892 175.900 -0.024 0.000 1.129 834 Y CA 0.569 58.602 58.100 -0.111 0.000 1.201 834 Y CB -0.009 38.468 38.460 0.028 0.000 0.999 834 Y HN 0.060 nan 8.280 nan 0.000 0.541 835 I N -0.402 120.258 120.570 0.150 0.000 2.252 835 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 835 I C 2.004 178.173 176.117 0.087 0.000 1.102 835 I CA 1.065 62.489 61.300 0.207 0.000 1.385 835 I CB -0.188 37.970 38.000 0.264 0.000 1.064 835 I HN 0.034 nan 8.210 nan 0.000 0.414 836 K N 0.699 121.078 120.400 -0.034 0.000 2.097 836 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 836 K C 1.953 178.459 176.600 -0.157 0.000 1.049 836 K CA 1.143 57.368 56.287 -0.104 0.000 0.933 836 K CB -0.438 31.979 32.500 -0.139 0.000 0.717 836 K HN 0.251 nan 8.250 nan 0.000 0.442 837 E N 0.394 120.423 120.200 -0.285 0.000 2.077 837 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 837 E C 1.986 178.518 176.600 -0.113 0.000 0.989 837 E CA 0.625 56.787 56.400 -0.396 0.000 0.800 837 E CB -0.386 28.674 29.700 -1.068 0.000 0.746 837 E HN 0.105 nan 8.360 nan 0.000 0.452 838 L N 2.037 123.268 121.223 0.014 0.000 2.042 838 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 838 L C 1.711 178.654 176.870 0.122 0.000 1.076 838 L CA 1.838 56.753 54.840 0.126 0.000 0.749 838 L CB -0.518 41.659 42.059 0.197 0.000 0.893 838 L HN -0.030 nan 8.230 nan 0.000 0.432 839 D N -0.538 119.912 120.400 0.084 0.000 2.092 839 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 839 D C 2.280 178.587 176.300 0.011 0.000 0.994 839 D CA 1.457 55.473 54.000 0.026 0.000 0.828 839 D CB -0.038 40.716 40.800 -0.077 0.000 0.963 839 D HN 0.374 nan 8.370 nan 0.000 0.450 840 R N 0.148 120.637 120.500 -0.018 0.000 2.105 840 R HA -0.090 4.249 4.340 -0.001 0.000 0.239 840 R C 2.584 178.898 176.300 0.023 0.000 1.135 840 R CA 0.689 56.780 56.100 -0.015 0.000 0.967 840 R CB -0.275 29.998 30.300 -0.045 0.000 0.861 840 R HN 0.242 nan 8.270 nan 0.000 0.442 841 I N 1.234 121.832 120.570 0.048 0.000 2.315 841 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 841 I C 2.424 178.590 176.117 0.083 0.000 1.117 841 I CA 1.100 62.447 61.300 0.078 0.000 1.404 841 I CB -0.230 37.836 38.000 0.109 0.000 1.071 841 I HN 0.227 nan 8.210 nan 0.000 0.419 842 I N -0.890 119.735 120.570 0.091 0.000 2.439 842 I HA -0.098 4.071 4.170 -0.001 0.000 0.251 842 I C 2.411 178.570 176.117 0.071 0.000 1.139 842 I CA 1.635 62.993 61.300 0.097 0.000 1.438 842 I CB -0.921 37.159 38.000 0.132 0.000 1.085 842 I HN 0.071 nan 8.210 nan 0.000 0.427 843 A N 1.568 124.418 122.820 0.050 0.000 2.072 843 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 843 A C 2.588 180.191 177.584 0.031 0.000 1.156 843 A CA 1.030 53.086 52.037 0.032 0.000 0.701 843 A CB -1.215 17.791 19.000 0.010 0.000 0.816 843 A HN 0.821 nan 8.150 nan 0.000 0.458 844 C N 0.010 119.332 119.300 0.037 0.000 2.385 844 C HA -0.143 4.316 4.460 -0.001 0.000 0.275 844 C C 2.033 177.044 174.990 0.035 0.000 1.199 844 C CA 1.848 60.887 59.018 0.036 0.000 1.782 844 C CB -0.560 27.208 27.740 0.046 0.000 2.068 844 C HN 0.597 nan 8.230 nan 0.000 0.471 845 K N 0.362 120.787 120.400 0.042 0.000 2.533 845 K HA 0.213 4.532 4.320 -0.001 0.000 0.202 845 K C 0.642 177.266 176.600 0.040 0.000 1.096 845 K CA -0.184 56.127 56.287 0.039 0.000 1.056 845 K CB -0.340 32.186 32.500 0.044 0.000 0.890 845 K HN 0.605 nan 8.250 nan 0.000 0.552 846 R N 2.907 123.432 120.500 0.041 0.000 3.785 846 R HA 0.066 4.405 4.340 -0.001 0.000 0.255 846 R C 0.242 176.562 176.300 0.032 0.000 1.485 846 R CA 0.067 56.192 56.100 0.042 0.000 1.555 846 R CB 0.056 30.388 30.300 0.053 0.000 1.362 846 R HN 0.284 nan 8.270 nan 0.000 0.702 847 K N 0.422 120.838 120.400 0.027 0.000 2.437 847 K HA -0.323 3.996 4.320 -0.001 0.000 0.102 847 K C -0.421 176.190 176.600 0.017 0.000 0.834 847 K CA 1.801 58.101 56.287 0.021 0.000 0.752 847 K CB -0.799 31.714 32.500 0.021 0.000 0.366 847 K HN 0.363 nan 8.250 nan 0.000 1.047 848 N N 2.909 121.619 118.700 0.016 0.000 2.426 848 N HA 0.150 4.889 4.740 -0.001 0.000 0.257 848 N C -2.193 173.325 175.510 0.013 0.000 1.002 848 N CA -1.159 51.898 53.050 0.012 0.000 0.942 848 N CB 1.376 39.869 38.487 0.010 0.000 1.112 848 N HN 0.265 nan 8.380 nan 0.000 0.499 849 P HA -0.404 nan 4.420 nan 0.000 0.231 849 P C 1.520 178.830 177.300 0.016 0.000 0.925 849 P CA 2.440 65.544 63.100 0.006 0.000 1.094 849 P CB -0.471 31.228 31.700 -0.001 0.000 0.679 850 T N -2.357 112.206 114.554 0.015 0.000 2.802 850 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 850 T C 2.008 176.727 174.700 0.032 0.000 1.062 850 T CA 2.251 64.362 62.100 0.019 0.000 1.133 850 T CB -0.842 68.033 68.868 0.011 0.000 0.852 850 T HN 0.141 nan 8.240 nan 0.000 0.485 851 S N -1.274 114.448 115.700 0.035 0.000 2.395 851 S HA -0.024 4.445 4.470 -0.001 0.000 0.225 851 S C 2.318 176.959 174.600 0.068 0.000 1.027 851 S CA 0.911 59.140 58.200 0.048 0.000 0.965 851 S CB -0.683 62.543 63.200 0.042 0.000 0.812 851 S HN 0.774 nan 8.310 nan 0.000 0.482 852 C N 1.275 120.611 119.300 0.060 0.000 2.425 852 C HA 0.012 4.472 4.460 -0.001 0.000 0.277 852 C C 2.959 178.018 174.990 0.115 0.000 1.280 852 C CA 0.971 60.034 59.018 0.075 0.000 1.744 852 C CB -1.385 26.377 27.740 0.037 0.000 1.989 852 C HN 0.575 nan 8.230 nan 0.000 0.491 853 S N 0.304 116.059 115.700 0.093 0.000 2.355 853 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 853 S C 1.954 176.671 174.600 0.195 0.000 1.031 853 S CA 1.145 59.425 58.200 0.132 0.000 0.993 853 S CB -0.427 62.817 63.200 0.075 0.000 0.859 853 S HN 0.673 nan 8.310 nan 0.000 0.453 854 R N 1.487 122.066 120.500 0.132 0.000 2.091 854 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 854 R C 2.429 178.849 176.300 0.200 0.000 1.136 854 R CA 1.662 57.843 56.100 0.136 0.000 0.959 854 R CB -0.165 30.182 30.300 0.078 0.000 0.856 854 R HN 0.287 nan 8.270 nan 0.000 0.437 855 R N -0.478 120.126 120.500 0.174 0.000 2.090 855 R HA -0.118 4.221 4.340 -0.001 0.000 0.228 855 R C 2.012 178.419 176.300 0.179 0.000 1.110 855 R CA 1.498 57.695 56.100 0.162 0.000 0.973 855 R CB -0.609 29.773 30.300 0.136 0.000 0.869 855 R HN 0.299 nan 8.270 nan 0.000 0.440 856 F N 0.076 120.068 119.950 0.070 0.000 2.186 856 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 856 F C 1.811 177.630 175.800 0.032 0.000 1.090 856 F CA 1.367 59.379 58.000 0.021 0.000 1.307 856 F CB -0.419 38.587 39.000 0.009 0.000 1.019 856 F HN 0.127 nan 8.300 nan 0.000 0.489 857 Y N 1.109 121.476 120.300 0.110 0.000 2.181 857 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 857 Y C 2.444 178.314 175.900 -0.049 0.000 1.146 857 Y CA 2.159 60.296 58.100 0.062 0.000 1.164 857 Y CB -0.676 37.846 38.460 0.104 0.000 0.982 857 Y HN 0.170 nan 8.280 nan 0.000 0.515 858 Q N 0.012 119.831 119.800 0.031 0.000 2.020 858 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 858 Q C 2.314 178.221 176.000 -0.155 0.000 0.982 858 Q CA 2.216 57.989 55.803 -0.051 0.000 0.838 858 Q CB -0.307 28.475 28.738 0.072 0.000 0.899 858 Q HN 0.514 nan 8.270 nan 0.000 0.423 859 L N 0.387 121.521 121.223 -0.149 0.000 2.046 859 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 859 L C 2.742 179.434 176.870 -0.296 0.000 1.077 859 L CA 1.591 56.330 54.840 -0.167 0.000 0.747 859 L CB -1.215 40.767 42.059 -0.129 0.000 0.896 859 L HN 0.435 nan 8.230 nan 0.000 0.432 860 T N -2.824 111.407 114.554 -0.539 0.000 2.867 860 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 860 T C 1.904 176.520 174.700 -0.140 0.000 1.057 860 T CA 0.993 62.734 62.100 -0.598 0.000 1.136 860 T CB -0.123 68.066 68.868 -1.132 0.000 0.874 860 T HN 0.012 nan 8.240 nan 0.000 0.466 861 K N 0.710 120.945 120.400 -0.275 0.000 2.057 861 K HA 0.198 4.518 4.320 -0.001 0.000 0.206 861 K C 2.037 178.575 176.600 -0.103 0.000 1.050 861 K CA 0.648 56.759 56.287 -0.292 0.000 0.935 861 K CB -0.889 31.287 32.500 -0.539 0.000 0.715 861 K HN 0.310 nan 8.250 nan 0.000 0.439 862 L N 0.578 121.743 121.223 -0.097 0.000 2.017 862 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 862 L C 1.833 178.716 176.870 0.022 0.000 1.073 862 L CA 1.598 56.421 54.840 -0.028 0.000 0.745 862 L CB -0.499 41.547 42.059 -0.022 0.000 0.894 862 L HN 0.197 nan 8.230 nan 0.000 0.432 863 L N -0.675 120.547 121.223 -0.000 0.000 2.012 863 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 863 L C 2.269 179.178 176.870 0.066 0.000 1.073 863 L CA 1.622 56.452 54.840 -0.016 0.000 0.748 863 L CB -0.746 41.322 42.059 0.016 0.000 0.891 863 L HN 0.298 nan 8.230 nan 0.000 0.431 864 D N -0.582 119.924 120.400 0.176 0.000 2.149 864 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 864 D C 2.349 178.791 176.300 0.238 0.000 0.990 864 D CA 1.583 55.758 54.000 0.292 0.000 0.839 864 D CB -0.120 40.919 40.800 0.397 0.000 0.948 864 D HN 0.340 nan 8.370 nan 0.000 0.460 865 S N -0.401 115.379 115.700 0.133 0.000 2.469 865 S HA -0.105 4.364 4.470 -0.001 0.000 0.238 865 S C 2.049 176.709 174.600 0.100 0.000 0.998 865 S CA 0.650 58.912 58.200 0.103 0.000 0.957 865 S CB -0.386 62.852 63.200 0.064 0.000 0.764 865 S HN 0.093 nan 8.310 nan 0.000 0.514 866 V N 1.777 121.745 119.914 0.089 0.000 2.453 866 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 866 V C 2.946 179.075 176.094 0.058 0.000 1.048 866 V CA 1.616 63.960 62.300 0.074 0.000 1.049 866 V CB -0.732 31.112 31.823 0.036 0.000 0.672 866 V HN 0.493 nan 8.190 nan 0.000 0.457 867 Q N -0.267 119.578 119.800 0.074 0.000 2.084 867 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 867 Q C 0.234 176.308 176.000 0.123 0.000 0.978 867 Q CA 1.835 57.678 55.803 0.067 0.000 0.844 867 Q CB -1.902 26.813 28.738 -0.037 0.000 0.898 867 Q HN 0.522 nan 8.270 nan 0.000 0.426 868 P HA -0.059 nan 4.420 nan 0.000 0.219 868 P C 1.426 178.769 177.300 0.071 0.000 1.150 868 P CA 0.945 64.118 63.100 0.121 0.000 0.814 868 P CB -0.119 31.640 31.700 0.098 0.000 0.787 869 I N -0.555 120.045 120.570 0.051 0.000 2.202 869 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 869 I C 2.333 178.441 176.117 -0.015 0.000 1.091 869 I CA 1.432 62.742 61.300 0.017 0.000 1.368 869 I CB -0.918 37.091 38.000 0.014 0.000 1.058 869 I HN -0.101 nan 8.210 nan 0.000 0.410 870 A N 0.743 123.543 122.820 -0.034 0.000 1.933 870 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 870 A C 2.467 179.993 177.584 -0.096 0.000 1.175 870 A CA 1.659 53.612 52.037 -0.140 0.000 0.628 870 A CB -0.667 18.262 19.000 -0.119 0.000 0.814 870 A HN 0.339 nan 8.150 nan 0.000 0.444 871 R N -0.572 119.966 120.500 0.064 0.000 2.073 871 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 871 R C 2.073 178.455 176.300 0.136 0.000 1.134 871 R CA 1.873 58.065 56.100 0.153 0.000 0.952 871 R CB -0.246 30.132 30.300 0.130 0.000 0.850 871 R HN 0.518 nan 8.270 nan 0.000 0.433 872 E N 0.428 120.682 120.200 0.090 0.000 2.110 872 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 872 E C 1.955 178.632 176.600 0.128 0.000 0.988 872 E CA 1.085 57.547 56.400 0.104 0.000 0.804 872 E CB -0.082 29.659 29.700 0.068 0.000 0.745 872 E HN 0.319 nan 8.360 nan 0.000 0.458 873 L N -0.739 120.512 121.223 0.047 0.000 2.056 873 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 873 L C 2.167 179.124 176.870 0.146 0.000 1.078 873 L CA 1.385 56.249 54.840 0.039 0.000 0.749 873 L CB -0.357 41.635 42.059 -0.111 0.000 0.901 873 L HN 0.309 nan 8.230 nan 0.000 0.433 874 H N -0.821 118.325 119.070 0.125 0.000 2.353 874 H HA -0.182 4.374 4.556 -0.001 0.000 0.300 874 H C 2.422 177.875 175.328 0.209 0.000 1.090 874 H CA 1.360 57.498 56.048 0.150 0.000 1.327 874 H CB 0.184 30.004 29.762 0.097 0.000 1.383 874 H HN 0.368 nan 8.280 nan 0.000 0.508 875 Q N -0.268 119.724 119.800 0.319 0.000 2.061 875 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 875 Q C 2.052 178.257 176.000 0.342 0.000 0.984 875 Q CA 1.600 57.571 55.803 0.280 0.000 0.846 875 Q CB -0.210 28.652 28.738 0.207 0.000 0.902 875 Q HN 0.447 nan 8.270 nan 0.000 0.421 876 F N 1.370 121.435 119.950 0.192 0.000 2.134 876 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 876 F C 2.223 178.156 175.800 0.221 0.000 1.097 876 F CA 1.650 59.760 58.000 0.183 0.000 1.264 876 F CB -0.284 38.803 39.000 0.145 0.000 1.001 876 F HN -0.072 nan 8.300 nan 0.000 0.479 877 T N 0.845 115.652 114.554 0.421 0.000 2.708 877 T HA -0.238 4.112 4.350 -0.001 0.000 0.266 877 T C 1.664 176.492 174.700 0.212 0.000 1.037 877 T CA 1.716 64.031 62.100 0.359 0.000 1.146 877 T CB -0.814 68.308 68.868 0.423 0.000 0.865 877 T HN 0.394 nan 8.240 nan 0.000 0.435 878 F N 2.509 122.521 119.950 0.104 0.000 2.095 878 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 878 F C 1.920 177.698 175.800 -0.038 0.000 1.104 878 F CA 1.509 59.521 58.000 0.021 0.000 1.232 878 F CB -0.439 38.588 39.000 0.045 0.000 0.987 878 F HN 0.040 nan 8.300 nan 0.000 0.475 879 D N 0.399 120.788 120.400 -0.019 0.000 2.123 879 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 879 D C 2.236 178.394 176.300 -0.235 0.000 0.992 879 D CA 1.398 55.303 54.000 -0.158 0.000 0.833 879 D CB -0.690 40.080 40.800 -0.049 0.000 0.954 879 D HN 0.316 nan 8.370 nan 0.000 0.455 880 L N 0.572 121.658 121.223 -0.230 0.000 2.046 880 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 880 L C 2.072 178.919 176.870 -0.038 0.000 1.077 880 L CA 1.216 55.994 54.840 -0.104 0.000 0.747 880 L CB -0.777 41.249 42.059 -0.055 0.000 0.896 880 L HN 0.024 nan 8.230 nan 0.000 0.432 881 L N -0.685 120.363 121.223 -0.291 0.000 2.012 881 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 881 L C 2.364 179.027 176.870 -0.345 0.000 1.073 881 L CA 1.754 56.203 54.840 -0.651 0.000 0.748 881 L CB -0.697 40.833 42.059 -0.881 0.000 0.891 881 L HN 0.216 nan 8.230 nan 0.000 0.431 882 I N 0.564 120.904 120.570 -0.382 0.000 2.208 882 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 882 I C 2.252 178.366 176.117 -0.005 0.000 1.097 882 I CA 1.985 63.125 61.300 -0.267 0.000 1.363 882 I CB -1.333 36.424 38.000 -0.405 0.000 1.051 882 I HN 0.556 nan 8.210 nan 0.000 0.413 883 K N 0.684 121.068 120.400 -0.027 0.000 2.387 883 K HA 0.104 4.424 4.320 -0.001 0.000 0.198 883 K C 1.765 178.371 176.600 0.011 0.000 1.022 883 K CA 0.609 56.885 56.287 -0.020 0.000 1.128 883 K CB -0.044 32.403 32.500 -0.089 0.000 0.853 883 K HN 0.192 nan 8.250 nan 0.000 0.523 884 S N 2.284 118.088 115.700 0.174 0.000 2.372 884 S HA -0.311 4.158 4.470 -0.001 0.000 0.227 884 S C 2.074 176.804 174.600 0.217 0.000 1.044 884 S CA 1.555 59.904 58.200 0.248 0.000 1.050 884 S CB -1.097 62.315 63.200 0.353 0.000 0.901 884 S HN 0.705 nan 8.310 nan 0.000 0.447 885 H N 1.383 120.483 119.070 0.050 0.000 2.422 885 H HA -0.008 4.547 4.556 -0.001 0.000 0.298 885 H C 2.525 177.877 175.328 0.039 0.000 1.098 885 H CA 1.791 57.864 56.048 0.040 0.000 1.315 885 H CB -1.418 28.354 29.762 0.017 0.000 1.382 885 H HN 0.674 nan 8.280 nan 0.000 0.523 886 M N 1.537 120.892 119.600 -0.407 0.000 2.419 886 M HA 0.244 4.723 4.480 -0.001 0.000 0.264 886 M C 2.385 178.636 176.300 -0.083 0.000 1.082 886 M CA 1.542 56.679 55.300 -0.272 0.000 1.119 886 M CB -1.051 31.332 32.600 -0.363 0.000 1.398 886 M HN 0.395 nan 8.290 nan 0.000 0.453 887 V N -4.137 115.775 119.914 -0.003 0.000 3.427 887 V HA 0.359 4.478 4.120 -0.001 0.000 0.305 887 V C 0.835 177.011 176.094 0.136 0.000 1.412 887 V CA 0.489 62.847 62.300 0.098 0.000 1.086 887 V CB -1.039 30.905 31.823 0.202 0.000 0.964 887 V HN 0.868 nan 8.190 nan 0.000 0.439 888 S N -0.922 114.833 115.700 0.091 0.000 3.635 888 S HA -0.144 4.325 4.470 -0.001 0.000 0.328 888 S C 0.259 174.897 174.600 0.064 0.000 1.135 888 S CA 0.755 59.002 58.200 0.078 0.000 0.942 888 S CB -2.196 61.044 63.200 0.067 0.000 0.930 888 S HN 0.731 nan 8.310 nan 0.000 0.512 889 V N 2.085 122.048 119.914 0.082 0.000 2.465 889 V HA 0.340 4.459 4.120 -0.001 0.000 0.279 889 V C 0.356 176.466 176.094 0.027 0.000 1.045 889 V CA -0.562 61.737 62.300 -0.001 0.000 0.938 889 V CB 1.486 33.297 31.823 -0.021 0.000 0.986 889 V HN 0.275 nan 8.190 nan 0.000 0.467 890 D N 3.952 124.307 120.400 -0.075 0.000 2.232 890 D HA 0.412 5.051 4.640 -0.001 0.000 0.242 890 D C -0.808 175.411 176.300 -0.135 0.000 1.093 890 D CA 0.079 54.066 54.000 -0.022 0.000 0.845 890 D CB 1.589 42.379 40.800 -0.018 0.000 1.124 890 D HN 0.284 nan 8.370 nan 0.000 0.467 891 F N 2.538 122.502 119.950 0.023 0.000 2.426 891 F HA 0.306 4.832 4.527 -0.001 0.000 0.348 891 F C -1.710 174.106 175.800 0.026 0.000 1.124 891 F CA -1.863 56.156 58.000 0.032 0.000 1.008 891 F CB 1.537 40.558 39.000 0.036 0.000 1.139 891 F HN 0.021 nan 8.300 nan 0.000 0.452 892 P HA 0.039 nan 4.420 nan 0.000 0.269 892 P C 0.849 178.221 177.300 0.119 0.000 1.215 892 P CA -0.076 63.088 63.100 0.107 0.000 0.780 892 P CB 0.771 32.514 31.700 0.071 0.000 0.898 893 E N 1.345 121.587 120.200 0.070 0.000 2.097 893 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 893 E C 1.581 178.202 176.600 0.034 0.000 1.000 893 E CA 1.262 57.690 56.400 0.047 0.000 0.804 893 E CB -0.138 29.577 29.700 0.025 0.000 0.740 893 E HN 0.446 nan 8.360 nan 0.000 0.454 894 M N -0.296 119.317 119.600 0.020 0.000 2.159 894 M HA -0.201 4.278 4.480 -0.001 0.000 0.263 894 M C 1.849 178.142 176.300 -0.010 0.000 1.063 894 M CA 1.266 56.557 55.300 -0.014 0.000 1.110 894 M CB 0.069 32.643 32.600 -0.042 0.000 1.374 894 M HN 0.172 nan 8.290 nan 0.000 0.411 895 M N 0.108 119.745 119.600 0.062 0.000 2.123 895 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 895 M C 2.504 178.886 176.300 0.137 0.000 1.069 895 M CA 1.698 57.086 55.300 0.146 0.000 1.133 895 M CB -1.746 31.055 32.600 0.336 0.000 1.356 895 M HN 0.438 nan 8.290 nan 0.000 0.415 896 A N 0.044 122.930 122.820 0.110 0.000 1.948 896 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 896 A C 2.150 179.732 177.584 -0.004 0.000 1.177 896 A CA 2.280 54.314 52.037 -0.004 0.000 0.636 896 A CB -0.716 18.283 19.000 -0.003 0.000 0.815 896 A HN 0.488 nan 8.150 nan 0.000 0.449 897 E N 0.009 120.215 120.200 0.010 0.000 2.028 897 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 897 E C 1.699 178.309 176.600 0.018 0.000 0.988 897 E CA 1.503 57.906 56.400 0.004 0.000 0.799 897 E CB -0.361 29.334 29.700 -0.008 0.000 0.755 897 E HN 0.624 nan 8.360 nan 0.000 0.447 898 I N 0.242 120.819 120.570 0.012 0.000 2.226 898 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 898 I C 2.183 178.373 176.117 0.122 0.000 1.100 898 I CA 0.986 62.306 61.300 0.033 0.000 1.374 898 I CB -0.228 37.736 38.000 -0.059 0.000 1.057 898 I HN 0.148 nan 8.210 nan 0.000 0.413 899 I N 0.213 120.872 120.570 0.149 0.000 2.493 899 I HA -0.219 3.950 4.170 -0.001 0.000 0.254 899 I C 2.472 178.694 176.117 0.175 0.000 1.160 899 I CA 1.484 62.904 61.300 0.199 0.000 1.445 899 I CB -0.293 37.807 38.000 0.168 0.000 1.086 899 I HN 0.309 nan 8.210 nan 0.000 0.433 900 S N -0.839 114.923 115.700 0.103 0.000 2.486 900 S HA 0.086 4.556 4.470 -0.001 0.000 0.220 900 S C 1.636 176.293 174.600 0.094 0.000 1.011 900 S CA 0.150 58.415 58.200 0.108 0.000 0.921 900 S CB 0.068 63.286 63.200 0.031 0.000 0.785 900 S HN 0.187 nan 8.310 nan 0.000 0.517 901 V N 0.990 120.949 119.914 0.075 0.000 2.690 901 V HA 0.120 4.239 4.120 -0.001 0.000 0.240 901 V C 2.612 178.754 176.094 0.080 0.000 1.078 901 V CA 0.741 63.078 62.300 0.061 0.000 1.102 901 V CB -0.214 31.634 31.823 0.042 0.000 0.800 901 V HN 0.347 nan 8.190 nan 0.000 0.479 902 Q N -0.260 119.604 119.800 0.106 0.000 2.226 902 Q HA 0.064 4.404 4.340 -0.001 0.000 0.199 902 Q C 2.347 178.418 176.000 0.120 0.000 0.945 902 Q CA 1.006 56.916 55.803 0.178 0.000 0.861 902 Q CB -0.298 28.562 28.738 0.203 0.000 0.953 902 Q HN 0.472 nan 8.270 nan 0.000 0.490 903 V N 2.205 122.161 119.914 0.071 0.000 2.392 903 V HA -0.184 3.935 4.120 -0.001 0.000 0.249 903 V C -0.787 175.215 176.094 -0.154 0.000 1.059 903 V CA 1.912 64.165 62.300 -0.079 0.000 1.051 903 V CB -1.582 30.252 31.823 0.019 0.000 0.658 903 V HN 0.204 nan 8.190 nan 0.000 0.455 904 P HA -0.103 nan 4.420 nan 0.000 0.221 904 P C 1.485 178.679 177.300 -0.177 0.000 1.150 904 P CA 1.140 64.102 63.100 -0.230 0.000 0.800 904 P CB -0.055 31.557 31.700 -0.146 0.000 0.787 905 K N -0.707 119.620 120.400 -0.122 0.000 2.147 905 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 905 K C 1.940 178.417 176.600 -0.206 0.000 1.049 905 K CA 1.112 57.313 56.287 -0.143 0.000 0.936 905 K CB -0.453 31.972 32.500 -0.125 0.000 0.722 905 K HN 0.209 nan 8.250 nan 0.000 0.446 906 I N 0.845 121.277 120.570 -0.230 0.000 2.277 906 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 906 I C 2.086 178.107 176.117 -0.160 0.000 1.094 906 I CA 1.008 62.175 61.300 -0.222 0.000 1.393 906 I CB -0.170 37.680 38.000 -0.250 0.000 1.078 906 I HN 0.080 nan 8.210 nan 0.000 0.417 907 L N 0.485 121.598 121.223 -0.185 0.000 2.191 907 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 907 L C 2.542 179.323 176.870 -0.148 0.000 1.103 907 L CA 1.508 56.248 54.840 -0.167 0.000 0.769 907 L CB -0.610 41.283 42.059 -0.277 0.000 0.908 907 L HN 0.372 nan 8.230 nan 0.000 0.438 908 S N -1.034 114.572 115.700 -0.156 0.000 2.558 908 S HA 0.149 4.619 4.470 -0.001 0.000 0.217 908 S C 1.525 176.070 174.600 -0.091 0.000 0.975 908 S CA 0.401 58.531 58.200 -0.118 0.000 0.912 908 S CB 0.525 63.656 63.200 -0.115 0.000 0.776 908 S HN 0.530 nan 8.310 nan 0.000 0.526 909 G N 1.572 110.313 108.800 -0.098 0.000 2.157 909 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.248 909 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.248 909 G C 0.803 175.645 174.900 -0.096 0.000 0.979 909 G CA 0.403 45.454 45.100 -0.082 0.000 0.650 909 G HN 0.501 nan 8.290 nan 0.000 0.529 910 K N -0.523 119.806 120.400 -0.119 0.000 2.217 910 K HA 0.232 4.551 4.320 -0.001 0.000 0.202 910 K C 1.195 177.689 176.600 -0.176 0.000 1.051 910 K CA 1.433 57.645 56.287 -0.125 0.000 0.952 910 K CB 0.382 32.813 32.500 -0.115 0.000 0.736 910 K HN 0.899 nan 8.250 nan 0.000 0.453 911 V N 1.710 121.479 119.914 -0.242 0.000 2.531 911 V HA 0.434 4.553 4.120 -0.001 0.000 0.301 911 V C -1.305 174.649 176.094 -0.235 0.000 1.034 911 V CA -0.892 61.211 62.300 -0.327 0.000 0.865 911 V CB 1.691 33.105 31.823 -0.682 0.000 0.995 911 V HN 0.089 nan 8.190 nan 0.000 0.424 912 K N 5.308 125.602 120.400 -0.177 0.000 2.443 912 K HA 0.782 5.101 4.320 -0.001 0.000 0.251 912 K C -3.382 173.140 176.600 -0.130 0.000 0.972 912 K CA -2.301 53.919 56.287 -0.111 0.000 0.833 912 K CB 1.552 34.022 32.500 -0.052 0.000 1.317 912 K HN 0.455 nan 8.250 nan 0.000 0.441 913 P HA 0.306 nan 4.420 nan 0.000 0.272 913 P C -0.418 176.680 177.300 -0.336 0.000 1.230 913 P CA -0.314 62.593 63.100 -0.321 0.000 0.788 913 P CB 0.411 31.736 31.700 -0.625 0.000 0.949 914 I N 2.482 122.866 120.570 -0.311 0.000 2.291 914 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 914 I C -0.128 175.777 176.117 -0.353 0.000 1.050 914 I CA -0.485 60.676 61.300 -0.232 0.000 1.245 914 I CB -0.026 37.889 38.000 -0.142 0.000 1.405 914 I HN 0.288 nan 8.210 nan 0.000 0.478 915 Y N 4.837 125.068 120.300 -0.116 0.000 2.320 915 Y HA 0.222 4.771 4.550 -0.001 0.000 0.324 915 Y C 0.754 176.551 175.900 -0.172 0.000 1.190 915 Y CA -0.284 57.764 58.100 -0.085 0.000 1.215 915 Y CB 0.990 39.457 38.460 0.011 0.000 1.221 915 Y HN 0.420 nan 8.280 nan 0.000 0.486 916 F N -0.214 119.805 119.950 0.115 0.000 2.187 916 F HA -0.082 4.445 4.527 -0.001 0.000 0.295 916 F C 1.278 176.924 175.800 -0.257 0.000 1.091 916 F CA 1.046 58.972 58.000 -0.123 0.000 1.308 916 F CB -0.050 38.781 39.000 -0.281 0.000 1.030 916 F HN 0.494 nan 8.300 nan 0.000 0.487 917 H N -1.211 118.024 119.070 0.275 0.000 2.585 917 H HA 0.413 4.969 4.556 -0.001 0.000 0.338 917 H C 0.562 175.934 175.328 0.074 0.000 1.295 917 H CA -0.125 56.015 56.048 0.154 0.000 1.356 917 H CB 0.836 30.656 29.762 0.097 0.000 1.736 917 H HN -0.126 nan 8.280 nan 0.000 0.629 918 T N 0.000 114.662 114.554 0.181 0.000 3.816 918 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 918 T CA 0.000 62.137 62.100 0.061 0.000 1.349 918 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658