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 3h4r_1_A DATA FIRST_RESID 612 DATA SEQUENCE PGISKSQLDD IADTPALYLW RKNAPVDTTK TKTLDLGTAF HCRVLELEEF DATA SEQUENCE SNRXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXAEE GRKIELMYQS DATA SEQUENCE VMALPLGQWL VESAGHAESS IYWEDPETGI LCRCRPDKII PEFHWIMDVK DATA SEQUENCE TTADIQRFKT AYYDYRYHVQ DAFYSDGYEA QFGVQPTFVF LVASTTIECG DATA SEQUENCE RYPVEIFMMG EEAKLAGQQE YHRNLRTLSD CLNTDEWPAI KTLSLPRWAK DATA SEQUENCE EYA 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 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P C 0.000 177.385 177.300 0.141 0.000 1.155 612 P CA 0.000 63.173 63.100 0.122 0.000 0.800 612 P CB 0.000 31.764 31.700 0.107 0.000 0.726 613 G N -0.579 108.330 108.800 0.181 0.000 2.671 613 G HA2 0.604 4.562 3.960 -0.002 0.000 0.275 613 G HA3 0.604 4.562 3.960 -0.002 0.000 0.275 613 G C -0.558 174.393 174.900 0.085 0.000 1.368 613 G CA -0.699 44.477 45.100 0.127 0.000 1.044 613 G HN 0.399 nan 8.290 nan 0.000 0.543 614 I N 1.919 122.524 120.570 0.059 0.000 2.297 614 I HA 0.212 4.381 4.170 -0.002 0.000 0.291 614 I C 1.029 177.210 176.117 0.108 0.000 1.033 614 I CA -0.490 60.867 61.300 0.096 0.000 1.253 614 I CB 0.099 38.151 38.000 0.086 0.000 1.396 614 I HN 0.484 nan 8.210 nan 0.000 0.476 615 S N 6.567 122.331 115.700 0.107 0.000 2.661 615 S HA 0.273 4.742 4.470 -0.002 0.000 0.265 615 S C 1.175 175.803 174.600 0.046 0.000 1.225 615 S CA -0.513 57.779 58.200 0.155 0.000 0.986 615 S CB 1.720 64.992 63.200 0.120 0.000 1.008 615 S HN 0.618 nan 8.310 nan 0.000 0.565 616 K N 0.395 120.848 120.400 0.089 0.000 2.097 616 K HA -0.077 4.241 4.320 -0.002 0.000 0.205 616 K C 2.187 178.762 176.600 -0.042 0.000 1.050 616 K CA 1.655 57.856 56.287 -0.143 0.000 0.938 616 K CB -0.924 31.649 32.500 0.121 0.000 0.718 616 K HN 0.636 nan 8.250 nan 0.000 0.442 617 S N 0.492 116.232 115.700 0.067 0.000 2.440 617 S HA -0.173 4.296 4.470 -0.002 0.000 0.238 617 S C 1.862 176.504 174.600 0.070 0.000 1.010 617 S CA 1.404 59.649 58.200 0.075 0.000 0.972 617 S CB 0.014 63.270 63.200 0.093 0.000 0.774 617 S HN 0.431 nan 8.310 nan 0.000 0.501 618 Q N 0.034 119.875 119.800 0.068 0.000 2.107 618 Q HA 0.255 4.594 4.340 -0.002 0.000 0.195 618 Q C 2.091 178.164 176.000 0.123 0.000 0.964 618 Q CA 1.066 56.956 55.803 0.145 0.000 0.833 618 Q CB -0.154 28.702 28.738 0.196 0.000 0.910 618 Q HN 0.498 nan 8.270 nan 0.000 0.465 619 L N 1.161 122.377 121.223 -0.011 0.000 2.447 619 L HA -0.211 4.128 4.340 -0.002 0.000 0.225 619 L C 1.158 178.009 176.870 -0.032 0.000 1.148 619 L CA 0.563 55.364 54.840 -0.065 0.000 0.808 619 L CB -0.276 41.650 42.059 -0.221 0.000 0.928 619 L HN 0.231 nan 8.230 nan 0.000 0.448 620 D N -0.363 120.034 120.400 -0.005 0.000 2.234 620 D HA -0.114 4.525 4.640 -0.002 0.000 0.205 620 D C 1.758 178.088 176.300 0.050 0.000 0.962 620 D CA 0.763 54.768 54.000 0.007 0.000 0.855 620 D CB 0.112 40.925 40.800 0.021 0.000 0.951 620 D HN 0.251 nan 8.370 nan 0.000 0.500 621 D N -0.154 120.311 120.400 0.108 0.000 2.120 621 D HA -0.015 4.624 4.640 -0.002 0.000 0.202 621 D C 2.145 178.536 176.300 0.151 0.000 0.972 621 D CA 0.348 54.441 54.000 0.156 0.000 0.837 621 D CB -0.129 40.817 40.800 0.243 0.000 0.989 621 D HN 0.184 nan 8.370 nan 0.000 0.469 622 I N 1.673 122.334 120.570 0.152 0.000 2.286 622 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 622 I C 2.430 178.573 176.117 0.044 0.000 1.115 622 I CA 0.899 62.255 61.300 0.094 0.000 1.392 622 I CB -0.312 37.692 38.000 0.007 0.000 1.065 622 I HN -0.098 nan 8.210 nan 0.000 0.418 623 A N 0.069 122.902 122.820 0.022 0.000 1.892 623 A HA -0.310 4.008 4.320 -0.002 0.000 0.218 623 A C 2.182 179.767 177.584 0.001 0.000 1.188 623 A CA 2.336 54.371 52.037 -0.004 0.000 0.631 623 A CB -0.773 18.212 19.000 -0.024 0.000 0.822 623 A HN 0.453 nan 8.150 nan 0.000 0.447 624 D N -1.097 119.310 120.400 0.012 0.000 2.081 624 D HA -0.031 4.607 4.640 -0.002 0.000 0.194 624 D C -0.117 176.188 176.300 0.008 0.000 0.986 624 D CA 1.690 55.691 54.000 0.002 0.000 0.837 624 D CB 0.073 40.873 40.800 -0.000 0.000 0.985 624 D HN 0.314 nan 8.370 nan 0.000 0.448 625 T N -0.025 114.550 114.554 0.034 0.000 3.295 625 T HA 0.210 4.558 4.350 -0.002 0.000 0.331 625 T C -2.235 172.536 174.700 0.118 0.000 1.142 625 T CA -0.915 61.215 62.100 0.050 0.000 1.078 625 T CB 2.439 71.321 68.868 0.023 0.000 1.150 625 T HN -0.223 nan 8.240 nan 0.000 0.465 626 P HA -0.252 nan 4.420 nan 0.000 0.219 626 P C 1.395 178.942 177.300 0.411 0.000 1.153 626 P CA 1.638 64.888 63.100 0.250 0.000 0.865 626 P CB 0.182 31.990 31.700 0.179 0.000 0.788 627 A N -0.842 122.157 122.820 0.299 0.000 1.855 627 A HA -0.166 4.152 4.320 -0.002 0.000 0.215 627 A C 2.133 179.853 177.584 0.228 0.000 1.191 627 A CA 1.472 53.663 52.037 0.256 0.000 0.613 627 A CB -1.697 17.400 19.000 0.162 0.000 0.829 627 A HN 0.204 nan 8.150 nan 0.000 0.442 628 L N -1.062 120.264 121.223 0.172 0.000 2.456 628 L HA -0.216 4.122 4.340 -0.002 0.000 0.225 628 L C 2.177 179.249 176.870 0.335 0.000 1.142 628 L CA 1.960 56.911 54.840 0.186 0.000 0.796 628 L CB -0.490 41.588 42.059 0.031 0.000 0.920 628 L HN 0.619 nan 8.230 nan 0.000 0.446 629 Y N 0.188 120.582 120.300 0.157 0.000 2.184 629 Y HA -0.165 4.383 4.550 -0.003 0.000 0.290 629 Y C 1.884 177.800 175.900 0.026 0.000 1.129 629 Y CA 1.870 60.038 58.100 0.114 0.000 1.144 629 Y CB -0.235 38.312 38.460 0.145 0.000 0.995 629 Y HN 0.246 nan 8.280 nan 0.000 0.513 630 L N -1.986 119.173 121.223 -0.106 0.000 2.558 630 L HA 0.165 4.504 4.340 -0.002 0.000 0.225 630 L C 1.839 178.620 176.870 -0.147 0.000 1.128 630 L CA 0.471 55.102 54.840 -0.348 0.000 0.868 630 L CB -1.464 40.333 42.059 -0.436 0.000 1.006 630 L HN 0.413 nan 8.230 nan 0.000 0.454 631 W N 1.923 123.128 121.300 -0.158 0.000 2.380 631 W HA -0.139 4.519 4.660 -0.003 0.000 0.317 631 W C 2.814 179.263 176.519 -0.116 0.000 1.196 631 W CA 1.695 58.978 57.345 -0.103 0.000 1.307 631 W CB -0.241 29.191 29.460 -0.047 0.000 1.157 631 W HN 0.135 nan 8.180 nan 0.000 0.483 632 R N 0.955 121.361 120.500 -0.158 0.000 2.159 632 R HA -0.235 4.104 4.340 -0.002 0.000 0.249 632 R C 1.378 177.406 176.300 -0.454 0.000 1.136 632 R CA 2.299 58.149 56.100 -0.417 0.000 0.951 632 R CB -0.644 29.595 30.300 -0.102 0.000 0.876 632 R HN 0.090 nan 8.270 nan 0.000 0.440 633 K N 0.145 120.333 120.400 -0.354 0.000 3.322 633 K HA 0.053 4.372 4.320 -0.002 0.000 0.291 633 K C -0.137 176.290 176.600 -0.288 0.000 1.131 633 K CA 0.056 56.159 56.287 -0.306 0.000 1.185 633 K CB 0.135 32.447 32.500 -0.312 0.000 1.338 633 K HN 0.314 nan 8.250 nan 0.000 0.380 634 N N -0.567 117.919 118.700 -0.356 0.000 2.439 634 N HA -0.036 4.702 4.740 -0.002 0.000 0.318 634 N C -0.553 174.745 175.510 -0.354 0.000 0.676 634 N CA 0.031 52.902 53.050 -0.298 0.000 0.624 634 N CB -0.073 38.272 38.487 -0.237 0.000 2.376 634 N HN 0.199 nan 8.380 nan 0.000 1.245 635 A N 4.336 126.787 122.820 -0.615 0.000 2.553 635 A HA 0.281 4.599 4.320 -0.002 0.000 0.258 635 A C -1.871 175.494 177.584 -0.366 0.000 1.069 635 A CA -0.260 51.428 52.037 -0.581 0.000 0.767 635 A CB -0.595 17.707 19.000 -1.163 0.000 0.997 635 A HN 0.115 nan 8.150 nan 0.000 0.512 636 P HA 0.416 nan 4.420 nan 0.000 0.271 636 P C -0.093 177.140 177.300 -0.112 0.000 1.216 636 P CA 0.053 63.071 63.100 -0.136 0.000 0.776 636 P CB 0.816 32.465 31.700 -0.084 0.000 0.881 637 V N 0.622 120.480 119.914 -0.093 0.000 2.973 637 V HA 0.510 4.629 4.120 -0.002 0.000 0.314 637 V C 0.800 176.874 176.094 -0.033 0.000 1.066 637 V CA -0.072 62.192 62.300 -0.061 0.000 1.021 637 V CB 0.494 32.280 31.823 -0.061 0.000 1.076 637 V HN 0.628 nan 8.190 nan 0.000 0.462 638 D N 2.485 122.876 120.400 -0.015 0.000 2.639 638 D HA 0.554 5.192 4.640 -0.002 0.000 0.233 638 D C 0.724 177.021 176.300 -0.005 0.000 1.161 638 D CA 0.194 54.190 54.000 -0.006 0.000 1.003 638 D CB -0.347 40.456 40.800 0.005 0.000 1.034 638 D HN 1.552 nan 8.370 nan 0.000 0.514 639 T N 0.644 115.191 114.554 -0.011 0.000 2.741 639 T HA 0.431 4.779 4.350 -0.002 0.000 0.237 639 T C 0.979 175.677 174.700 -0.003 0.000 1.065 639 T CA 1.177 63.272 62.100 -0.008 0.000 1.560 639 T CB -1.057 67.804 68.868 -0.013 0.000 1.071 639 T HN 1.087 nan 8.240 nan 0.000 0.542 640 T N 0.461 115.016 114.554 0.002 0.000 4.487 640 T HA 0.622 4.971 4.350 -0.002 0.000 0.232 640 T C 0.491 175.196 174.700 0.009 0.000 0.941 640 T CA 0.277 62.380 62.100 0.005 0.000 1.315 640 T CB -0.749 68.122 68.868 0.006 0.000 0.851 640 T HN 0.936 nan 8.240 nan 0.000 0.559 641 K N 1.510 121.916 120.400 0.010 0.000 2.036 641 K HA 0.556 4.875 4.320 -0.002 0.000 0.246 641 K C 0.574 177.183 176.600 0.015 0.000 1.148 641 K CA 0.618 56.913 56.287 0.014 0.000 1.200 641 K CB -1.619 30.890 32.500 0.015 0.000 0.964 641 K HN 1.309 nan 8.250 nan 0.000 0.364 642 T N 0.424 114.987 114.554 0.016 0.000 3.154 642 T HA 0.602 4.950 4.350 -0.002 0.000 0.381 642 T C 0.908 175.620 174.700 0.020 0.000 1.368 642 T CA 0.421 62.531 62.100 0.017 0.000 1.155 642 T CB -0.034 68.843 68.868 0.014 0.000 1.120 642 T HN 1.055 nan 8.240 nan 0.000 0.570 643 K N 0.163 120.577 120.400 0.022 0.000 1.680 643 K HA 0.593 4.912 4.320 -0.002 0.000 0.100 643 K C 1.616 178.233 176.600 0.028 0.000 2.278 643 K CA 1.354 57.656 56.287 0.025 0.000 1.089 643 K CB -1.620 30.896 32.500 0.027 0.000 2.511 643 K HN 2.119 nan 8.250 nan 0.000 0.393 644 T N -0.724 113.848 114.554 0.030 0.000 7.366 644 T HA 0.037 4.386 4.350 -0.002 0.000 0.298 644 T C 2.752 177.478 174.700 0.042 0.000 2.046 644 T CA 3.382 65.504 62.100 0.036 0.000 3.126 644 T CB -2.751 66.137 68.868 0.033 0.000 2.130 644 T HN 1.994 nan 8.240 nan 0.000 1.215 645 L N -0.316 120.930 121.223 0.039 0.000 2.261 645 L HA 0.347 4.685 4.340 -0.002 0.000 0.216 645 L C 2.470 179.368 176.870 0.047 0.000 1.114 645 L CA 2.959 57.822 54.840 0.039 0.000 0.777 645 L CB -1.800 40.281 42.059 0.036 0.000 0.910 645 L HN 1.305 nan 8.230 nan 0.000 0.440 646 D N 0.445 120.877 120.400 0.053 0.000 2.488 646 D HA 0.268 4.907 4.640 -0.002 0.000 0.260 646 D C 1.585 177.939 176.300 0.090 0.000 1.273 646 D CA 0.639 54.677 54.000 0.065 0.000 0.912 646 D CB -0.922 39.914 40.800 0.060 0.000 0.982 646 D HN 0.773 nan 8.370 nan 0.000 0.492 647 L N -2.267 119.005 121.223 0.082 0.000 2.189 647 L HA 0.087 4.426 4.340 -0.002 0.000 0.214 647 L C 2.677 179.640 176.870 0.155 0.000 1.097 647 L CA 1.765 56.668 54.840 0.104 0.000 0.764 647 L CB -1.204 40.888 42.059 0.054 0.000 0.900 647 L HN 0.170 nan 8.230 nan 0.000 0.436 648 G N -0.597 108.285 108.800 0.136 0.000 2.408 648 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 648 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 648 G C 1.475 176.531 174.900 0.260 0.000 1.150 648 G CA 1.097 46.320 45.100 0.206 0.000 0.776 648 G HN 0.453 nan 8.290 nan 0.000 0.542 649 T N 1.659 116.319 114.554 0.177 0.000 2.788 649 T HA 0.009 4.358 4.350 -0.002 0.000 0.268 649 T C 2.747 177.591 174.700 0.239 0.000 1.044 649 T CA 1.442 63.641 62.100 0.165 0.000 1.139 649 T CB -0.250 68.680 68.868 0.103 0.000 0.867 649 T HN 0.374 nan 8.240 nan 0.000 0.454 650 A N 1.339 124.303 122.820 0.240 0.000 1.840 650 A HA 0.057 4.376 4.320 -0.002 0.000 0.214 650 A C 1.986 179.740 177.584 0.283 0.000 1.198 650 A CA 1.129 53.344 52.037 0.297 0.000 0.608 650 A CB -1.092 18.084 19.000 0.293 0.000 0.839 650 A HN 0.404 nan 8.150 nan 0.000 0.443 651 F N 0.759 120.774 119.950 0.107 0.000 2.087 651 F HA -0.293 4.233 4.527 -0.002 0.000 0.299 651 F C 2.352 178.168 175.800 0.027 0.000 1.100 651 F CA 2.393 60.406 58.000 0.022 0.000 1.226 651 F CB -0.690 38.326 39.000 0.027 0.000 0.983 651 F HN 0.565 nan 8.300 nan 0.000 0.479 652 H N -1.045 118.036 119.070 0.019 0.000 2.426 652 H HA -0.269 4.286 4.556 -0.002 0.000 0.298 652 H C 2.370 177.635 175.328 -0.105 0.000 1.107 652 H CA 1.969 57.982 56.048 -0.059 0.000 1.298 652 H CB -0.730 29.072 29.762 0.066 0.000 1.377 652 H HN 0.510 nan 8.280 nan 0.000 0.519 653 C N 0.902 120.186 119.300 -0.027 0.000 2.492 653 C HA 0.054 4.512 4.460 -0.002 0.000 0.279 653 C C 2.994 177.872 174.990 -0.187 0.000 1.335 653 C CA 0.227 59.230 59.018 -0.025 0.000 1.734 653 C CB -0.801 27.066 27.740 0.212 0.000 2.027 653 C HN 0.444 nan 8.230 nan 0.000 0.496 654 R N 1.199 121.428 120.500 -0.452 0.000 2.082 654 R HA -0.094 4.244 4.340 -0.002 0.000 0.234 654 R C 2.033 178.012 176.300 -0.535 0.000 1.136 654 R CA 2.374 57.877 56.100 -0.995 0.000 0.935 654 R CB -1.279 28.287 30.300 -1.224 0.000 0.842 654 R HN 0.438 nan 8.270 nan 0.000 0.430 655 V N 1.475 121.094 119.914 -0.492 0.000 2.332 655 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 655 V C 2.489 178.449 176.094 -0.223 0.000 1.055 655 V CA 1.893 64.014 62.300 -0.297 0.000 1.038 655 V CB -0.456 31.008 31.823 -0.598 0.000 0.651 655 V HN 0.202 nan 8.190 nan 0.000 0.450 656 L N -1.001 120.042 121.223 -0.301 0.000 2.121 656 L HA 0.152 4.491 4.340 -0.002 0.000 0.200 656 L C 1.096 177.883 176.870 -0.138 0.000 1.132 656 L CA 0.488 55.190 54.840 -0.229 0.000 0.782 656 L CB -0.294 41.570 42.059 -0.325 0.000 0.940 656 L HN 0.118 nan 8.230 nan 0.000 0.458 657 E N 1.063 121.197 120.200 -0.111 0.000 1.861 657 E HA 0.124 4.473 4.350 -0.002 0.000 0.263 657 E C 0.741 177.335 176.600 -0.010 0.000 1.137 657 E CA -0.074 56.304 56.400 -0.036 0.000 0.944 657 E CB 0.378 30.082 29.700 0.007 0.000 1.092 657 E HN 0.143 nan 8.360 nan 0.000 0.420 658 L N 2.517 123.718 121.223 -0.037 0.000 2.046 658 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 658 L C 1.592 178.493 176.870 0.052 0.000 1.077 658 L CA 1.497 56.312 54.840 -0.040 0.000 0.747 658 L CB -0.391 41.628 42.059 -0.068 0.000 0.896 658 L HN 0.354 nan 8.230 nan 0.000 0.432 659 E N -0.707 119.516 120.200 0.038 0.000 2.030 659 E HA -0.128 4.221 4.350 -0.002 0.000 0.189 659 E C 2.138 178.771 176.600 0.056 0.000 0.974 659 E CA 0.469 56.893 56.400 0.040 0.000 0.807 659 E CB -0.463 29.244 29.700 0.012 0.000 0.771 659 E HN 0.251 nan 8.360 nan 0.000 0.451 660 E N 0.584 120.814 120.200 0.051 0.000 2.233 660 E HA -0.232 4.116 4.350 -0.002 0.000 0.199 660 E C 1.679 178.322 176.600 0.072 0.000 1.004 660 E CA 0.776 57.204 56.400 0.046 0.000 0.819 660 E CB -0.237 29.491 29.700 0.047 0.000 0.738 660 E HN 0.342 nan 8.360 nan 0.000 0.478 661 F N 1.198 121.125 119.950 -0.038 0.000 2.069 661 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 661 F C 2.484 178.266 175.800 -0.029 0.000 1.113 661 F CA 1.841 59.818 58.000 -0.038 0.000 1.214 661 F CB -0.334 38.624 39.000 -0.069 0.000 0.978 661 F HN -0.072 nan 8.300 nan 0.000 0.474 662 S N 0.542 116.105 115.700 -0.230 0.000 2.441 662 S HA -0.222 4.247 4.470 -0.002 0.000 0.242 662 S C 0.716 175.151 174.600 -0.275 0.000 1.018 662 S CA 1.187 59.199 58.200 -0.314 0.000 0.988 662 S CB -0.972 62.161 63.200 -0.112 0.000 0.778 662 S HN 0.531 nan 8.310 nan 0.000 0.498 663 N N 0.174 118.759 118.700 -0.192 0.000 2.562 663 N HA 0.548 5.287 4.740 -0.002 0.000 0.299 663 N C 0.722 176.148 175.510 -0.140 0.000 1.344 663 N CA -0.286 52.688 53.050 -0.128 0.000 0.914 663 N CB 0.087 38.537 38.487 -0.062 0.000 1.101 663 N HN 0.292 nan 8.380 nan 0.000 0.527 700 E N -0.890 119.332 120.200 0.036 0.000 2.403 700 E HA 0.440 4.788 4.350 -0.002 0.000 0.188 700 E C 0.911 177.544 176.600 0.055 0.000 1.056 700 E CA 1.538 57.963 56.400 0.042 0.000 0.892 700 E CB -0.606 29.116 29.700 0.038 0.000 1.049 700 E HN 1.343 nan 8.360 nan 0.000 0.465 701 E N -0.484 119.750 120.200 0.056 0.000 2.389 701 E HA 0.286 4.635 4.350 -0.002 0.000 0.199 701 E C 2.279 178.926 176.600 0.078 0.000 0.978 701 E CA 0.498 56.936 56.400 0.064 0.000 0.912 701 E CB -0.441 29.291 29.700 0.054 0.000 0.907 701 E HN 0.545 nan 8.360 nan 0.000 0.494 702 G N 1.514 110.362 108.800 0.080 0.000 2.564 702 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.216 702 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.216 702 G C 1.787 176.759 174.900 0.120 0.000 1.124 702 G CA 1.094 46.257 45.100 0.106 0.000 0.764 702 G HN 0.599 nan 8.290 nan 0.000 0.550 703 R N -0.578 119.983 120.500 0.102 0.000 2.112 703 R HA 0.310 4.649 4.340 -0.002 0.000 0.216 703 R C 2.526 178.905 176.300 0.132 0.000 1.080 703 R CA 1.195 57.361 56.100 0.110 0.000 0.996 703 R CB -0.510 29.849 30.300 0.097 0.000 0.902 703 R HN 0.200 nan 8.270 nan 0.000 0.449 704 K N 2.120 122.591 120.400 0.119 0.000 1.991 704 K HA -0.028 4.290 4.320 -0.002 0.000 0.212 704 K C 2.048 178.665 176.600 0.029 0.000 1.049 704 K CA 1.854 58.190 56.287 0.082 0.000 0.932 704 K CB -1.252 31.223 32.500 -0.043 0.000 0.717 704 K HN 0.288 nan 8.250 nan 0.000 0.441 705 I N 0.727 121.336 120.570 0.065 0.000 2.300 705 I HA -0.292 3.877 4.170 -0.002 0.000 0.252 705 I C 2.731 178.958 176.117 0.183 0.000 1.119 705 I CA 1.872 63.262 61.300 0.149 0.000 1.384 705 I CB -0.142 37.998 38.000 0.234 0.000 1.062 705 I HN 0.485 nan 8.210 nan 0.000 0.426 706 E N 1.118 121.413 120.200 0.158 0.000 2.158 706 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 706 E C 2.115 178.828 176.600 0.188 0.000 0.982 706 E CA 0.970 57.455 56.400 0.142 0.000 0.823 706 E CB -0.137 29.634 29.700 0.117 0.000 0.766 706 E HN 0.415 nan 8.360 nan 0.000 0.468 707 L N -0.402 120.934 121.223 0.188 0.000 2.044 707 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 707 L C 2.533 179.547 176.870 0.240 0.000 1.075 707 L CA 1.039 56.013 54.840 0.224 0.000 0.747 707 L CB -0.298 41.938 42.059 0.296 0.000 0.903 707 L HN 0.227 nan 8.230 nan 0.000 0.435 708 M N -1.421 118.279 119.600 0.167 0.000 2.084 708 M HA -0.317 4.161 4.480 -0.002 0.000 0.259 708 M C 2.395 178.848 176.300 0.255 0.000 1.072 708 M CA 2.120 57.462 55.300 0.070 0.000 1.107 708 M CB -0.759 31.672 32.600 -0.282 0.000 1.299 708 M HN 0.151 nan 8.290 nan 0.000 0.413 709 Y N 1.093 121.577 120.300 0.305 0.000 2.228 709 Y HA -0.348 4.200 4.550 -0.003 0.000 0.285 709 Y C 2.413 178.381 175.900 0.113 0.000 1.178 709 Y CA 2.149 60.390 58.100 0.235 0.000 1.202 709 Y CB -0.367 38.121 38.460 0.046 0.000 0.974 709 Y HN 0.260 nan 8.280 nan 0.000 0.527 710 Q N -0.495 119.494 119.800 0.314 0.000 2.378 710 Q HA -0.068 4.270 4.340 -0.002 0.000 0.205 710 Q C 2.426 178.477 176.000 0.084 0.000 0.954 710 Q CA 1.280 57.204 55.803 0.200 0.000 0.901 710 Q CB -0.374 28.483 28.738 0.197 0.000 0.981 710 Q HN 0.424 nan 8.270 nan 0.000 0.483 711 S N -1.295 114.459 115.700 0.090 0.000 2.395 711 S HA -0.062 4.406 4.470 -0.002 0.000 0.225 711 S C 1.706 176.313 174.600 0.011 0.000 1.027 711 S CA 0.990 59.227 58.200 0.062 0.000 0.965 711 S CB -0.268 62.991 63.200 0.099 0.000 0.812 711 S HN 0.402 nan 8.310 nan 0.000 0.482 712 V N 0.240 120.142 119.914 -0.021 0.000 2.809 712 V HA 0.057 4.175 4.120 -0.002 0.000 0.256 712 V C 1.908 177.933 176.094 -0.114 0.000 1.080 712 V CA 1.137 63.403 62.300 -0.057 0.000 1.102 712 V CB -0.706 31.086 31.823 -0.051 0.000 0.705 712 V HN 0.384 nan 8.190 nan 0.000 0.475 713 M N 0.671 120.177 119.600 -0.157 0.000 2.492 713 M HA 0.204 4.683 4.480 -0.002 0.000 0.262 713 M C 2.235 178.508 176.300 -0.044 0.000 1.090 713 M CA 1.339 56.563 55.300 -0.126 0.000 1.110 713 M CB -1.350 31.185 32.600 -0.108 0.000 1.407 713 M HN 0.579 nan 8.290 nan 0.000 0.470 714 A N 1.570 124.375 122.820 -0.025 0.000 1.825 714 A HA 0.008 4.327 4.320 -0.002 0.000 0.214 714 A C 1.255 178.833 177.584 -0.009 0.000 1.206 714 A CA 0.353 52.386 52.037 -0.007 0.000 0.609 714 A CB -1.079 17.923 19.000 0.003 0.000 0.851 714 A HN 0.552 nan 8.150 nan 0.000 0.445 715 L N -1.044 120.172 121.223 -0.011 0.000 2.534 715 L HA 0.179 4.518 4.340 -0.002 0.000 0.271 715 L C -1.445 175.422 176.870 -0.004 0.000 1.178 715 L CA -1.348 53.486 54.840 -0.010 0.000 0.907 715 L CB -0.192 41.859 42.059 -0.013 0.000 1.164 715 L HN 0.147 nan 8.230 nan 0.000 0.482 716 P HA -0.302 nan 4.420 nan 0.000 0.216 716 P C 1.710 179.033 177.300 0.037 0.000 1.167 716 P CA 1.422 64.524 63.100 0.002 0.000 0.914 716 P CB 0.123 31.807 31.700 -0.026 0.000 0.793 717 L N -0.239 121.003 121.223 0.032 0.000 2.081 717 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 717 L C 2.423 179.384 176.870 0.151 0.000 1.080 717 L CA 2.777 57.673 54.840 0.094 0.000 0.754 717 L CB -1.740 40.371 42.059 0.088 0.000 0.893 717 L HN 0.056 nan 8.230 nan 0.000 0.433 718 G N -1.125 107.719 108.800 0.073 0.000 2.394 718 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.215 718 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.215 718 G C 1.425 176.318 174.900 -0.012 0.000 1.165 718 G CA 0.587 45.705 45.100 0.030 0.000 0.784 718 G HN 0.522 nan 8.290 nan 0.000 0.535 719 Q N -0.918 118.881 119.800 -0.003 0.000 2.135 719 Q HA -0.186 4.152 4.340 -0.002 0.000 0.204 719 Q C 2.178 178.189 176.000 0.018 0.000 0.981 719 Q CA 1.570 57.358 55.803 -0.024 0.000 0.856 719 Q CB -0.298 28.440 28.738 -0.000 0.000 0.902 719 Q HN 0.593 nan 8.270 nan 0.000 0.425 720 W N 0.726 121.962 121.300 -0.107 0.000 2.355 720 W HA -0.229 4.427 4.660 -0.008 0.000 0.309 720 W C 1.571 178.020 176.519 -0.116 0.000 1.206 720 W CA 0.938 58.208 57.345 -0.125 0.000 1.284 720 W CB -0.550 28.797 29.460 -0.188 0.000 1.145 720 W HN 0.198 nan 8.180 nan 0.000 0.502 721 L N 0.377 121.423 121.223 -0.295 0.000 1.971 721 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 721 L C 2.558 179.210 176.870 -0.364 0.000 1.072 721 L CA 2.045 56.618 54.840 -0.445 0.000 0.758 721 L CB -1.804 40.168 42.059 -0.144 0.000 0.889 721 L HN -0.066 nan 8.230 nan 0.000 0.433 722 V N -0.934 118.839 119.914 -0.235 0.000 2.392 722 V HA -0.265 3.853 4.120 -0.002 0.000 0.249 722 V C 2.089 178.078 176.094 -0.175 0.000 1.059 722 V CA 1.424 63.606 62.300 -0.197 0.000 1.051 722 V CB -0.470 31.230 31.823 -0.204 0.000 0.658 722 V HN 0.461 nan 8.190 nan 0.000 0.455 723 E N -0.308 119.779 120.200 -0.190 0.000 3.262 723 E HA 0.184 4.533 4.350 -0.002 0.000 0.485 723 E C 0.955 177.417 176.600 -0.229 0.000 0.288 723 E CA 0.508 56.821 56.400 -0.146 0.000 2.824 723 E CB 0.113 29.772 29.700 -0.068 0.000 2.232 723 E HN 0.422 nan 8.360 nan 0.000 0.424 724 S N -0.766 114.794 115.700 -0.234 0.000 3.085 724 S HA -0.217 4.251 4.470 -0.002 0.000 0.635 724 S C -0.507 174.009 174.600 -0.140 0.000 2.922 724 S CA 0.464 58.520 58.200 -0.239 0.000 3.129 724 S CB -0.662 62.157 63.200 -0.635 0.000 0.332 724 S HN 0.666 nan 8.310 nan 0.000 1.789 725 A N 0.386 123.139 122.820 -0.112 0.000 2.319 725 A HA 0.812 5.130 4.320 -0.002 0.000 0.310 725 A C 0.323 177.877 177.584 -0.051 0.000 1.152 725 A CA 0.394 52.393 52.037 -0.064 0.000 0.783 725 A CB 1.405 20.381 19.000 -0.041 0.000 1.184 725 A HN 1.916 nan 8.150 nan 0.000 0.474 726 G N 0.904 109.709 108.800 0.008 0.000 2.441 726 G HA2 0.533 4.492 3.960 -0.002 0.000 0.294 726 G HA3 0.533 4.492 3.960 -0.002 0.000 0.294 726 G C -1.281 173.764 174.900 0.241 0.000 1.393 726 G CA -0.808 44.359 45.100 0.110 0.000 0.796 726 G HN 0.852 nan 8.290 nan 0.000 0.494 727 H N -0.637 118.410 119.070 -0.039 0.000 2.525 727 H HA 0.688 5.241 4.556 -0.004 0.000 0.340 727 H C 0.819 176.136 175.328 -0.018 0.000 1.168 727 H CA -0.464 55.574 56.048 -0.016 0.000 1.247 727 H CB 2.061 31.833 29.762 0.017 0.000 1.568 727 H HN 0.707 nan 8.280 nan 0.000 0.536 728 A N 1.081 123.971 122.820 0.117 0.000 3.334 728 A HA 0.006 4.325 4.320 -0.002 0.000 0.201 728 A C 1.332 178.960 177.584 0.072 0.000 2.125 728 A CA -0.373 51.695 52.037 0.053 0.000 1.573 728 A CB -0.309 18.697 19.000 0.010 0.000 1.197 728 A HN 0.766 nan 8.150 nan 0.000 0.371 729 E N 2.253 122.496 120.200 0.070 0.000 2.533 729 E HA -0.046 4.303 4.350 -0.002 0.000 0.203 729 E C 0.597 177.244 176.600 0.079 0.000 1.101 729 E CA 0.651 57.101 56.400 0.084 0.000 0.894 729 E CB -1.207 28.546 29.700 0.087 0.000 0.843 729 E HN 0.479 nan 8.360 nan 0.000 0.552 730 S N 0.597 116.355 115.700 0.097 0.000 2.673 730 S HA 0.020 4.488 4.470 -0.002 0.000 0.308 730 S C 0.433 175.069 174.600 0.060 0.000 1.246 730 S CA -0.331 57.933 58.200 0.107 0.000 1.077 730 S CB 0.521 63.824 63.200 0.170 0.000 0.814 730 S HN -0.034 nan 8.310 nan 0.000 0.503 731 S N 3.042 118.777 115.700 0.057 0.000 2.614 731 S HA 0.587 5.055 4.470 -0.002 0.000 0.265 731 S C 0.189 174.774 174.600 -0.025 0.000 1.303 731 S CA -0.624 57.566 58.200 -0.016 0.000 1.000 731 S CB 0.120 63.339 63.200 0.032 0.000 0.935 731 S HN 0.744 nan 8.310 nan 0.000 0.551 732 I N 1.364 121.843 120.570 -0.151 0.000 2.656 732 I HA 0.380 4.549 4.170 -0.002 0.000 0.292 732 I C -1.651 174.444 176.117 -0.037 0.000 1.144 732 I CA -0.554 60.695 61.300 -0.085 0.000 1.038 732 I CB 1.797 39.670 38.000 -0.211 0.000 1.244 732 I HN 0.568 nan 8.210 nan 0.000 0.420 733 Y N 4.272 124.669 120.300 0.163 0.000 2.462 733 Y HA 0.630 5.178 4.550 -0.003 0.000 0.346 733 Y C -0.741 175.400 175.900 0.402 0.000 0.976 733 Y CA -0.515 57.740 58.100 0.258 0.000 1.044 733 Y CB 2.130 40.633 38.460 0.072 0.000 1.230 733 Y HN 0.668 nan 8.280 nan 0.000 0.455 734 W N 0.707 122.027 121.300 0.034 0.000 3.298 734 W HA 0.564 5.223 4.660 -0.001 0.000 0.302 734 W C -2.116 174.413 176.519 0.016 0.000 1.255 734 W CA -0.946 56.392 57.345 -0.012 0.000 1.196 734 W CB 0.704 30.115 29.460 -0.081 0.000 1.364 734 W HN 0.340 nan 8.180 nan 0.000 0.566 735 E N 1.843 122.070 120.200 0.045 0.000 2.259 735 E HA 0.075 4.424 4.350 -0.002 0.000 0.281 735 E C -0.987 175.610 176.600 -0.004 0.000 1.027 735 E CA -0.704 55.666 56.400 -0.050 0.000 0.838 735 E CB 1.477 31.192 29.700 0.025 0.000 1.066 735 E HN 0.427 nan 8.360 nan 0.000 0.401 736 D N 4.192 124.557 120.400 -0.058 0.000 2.346 736 D HA 0.043 4.682 4.640 -0.002 0.000 0.260 736 D C -1.760 174.628 176.300 0.146 0.000 1.252 736 D CA -1.797 52.272 54.000 0.115 0.000 0.895 736 D CB 1.034 41.922 40.800 0.148 0.000 1.097 736 D HN 0.071 nan 8.370 nan 0.000 0.489 737 P HA -0.276 nan 4.420 nan 0.000 0.222 737 P C 0.999 178.357 177.300 0.098 0.000 1.159 737 P CA 1.413 64.593 63.100 0.133 0.000 0.920 737 P CB 0.163 31.951 31.700 0.145 0.000 0.793 738 E N -1.192 119.075 120.200 0.113 0.000 2.028 738 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 738 E C 1.722 178.357 176.600 0.060 0.000 0.988 738 E CA 2.146 58.589 56.400 0.072 0.000 0.799 738 E CB -0.379 29.360 29.700 0.065 0.000 0.755 738 E HN 0.287 nan 8.360 nan 0.000 0.447 739 T N -3.522 111.078 114.554 0.077 0.000 3.067 739 T HA 0.224 4.572 4.350 -0.002 0.000 0.257 739 T C 1.532 176.250 174.700 0.030 0.000 1.105 739 T CA 0.730 62.857 62.100 0.045 0.000 1.104 739 T CB 0.350 69.248 68.868 0.049 0.000 0.925 739 T HN 0.400 nan 8.240 nan 0.000 0.498 740 G N 1.640 110.462 108.800 0.038 0.000 2.189 740 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.267 740 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.267 740 G C 0.120 175.023 174.900 0.004 0.000 0.975 740 G CA 0.316 45.430 45.100 0.023 0.000 0.644 740 G HN 0.697 nan 8.290 nan 0.000 0.537 741 I N 0.279 120.847 120.570 -0.003 0.000 2.779 741 I HA 0.353 4.522 4.170 -0.002 0.000 0.285 741 I C 0.807 176.874 176.117 -0.084 0.000 1.134 741 I CA -0.851 60.435 61.300 -0.023 0.000 1.398 741 I CB 0.889 38.882 38.000 -0.012 0.000 1.404 741 I HN 0.089 nan 8.210 nan 0.000 0.587 742 L N 6.117 127.296 121.223 -0.073 0.000 2.281 742 L HA 0.314 4.653 4.340 -0.002 0.000 0.285 742 L C -0.581 176.152 176.870 -0.228 0.000 1.074 742 L CA 0.293 55.061 54.840 -0.119 0.000 0.817 742 L CB 0.406 42.460 42.059 -0.009 0.000 1.168 742 L HN 0.631 nan 8.230 nan 0.000 0.434 743 C N 5.138 124.084 119.300 -0.590 0.000 2.397 743 C HA 0.772 5.231 4.460 -0.002 0.000 0.343 743 C C -0.019 174.465 174.990 -0.844 0.000 1.188 743 C CA -0.874 57.605 59.018 -0.898 0.000 1.992 743 C CB 1.469 28.047 27.740 -1.938 0.000 2.358 743 C HN 0.845 nan 8.230 nan 0.000 0.518 744 R N 0.937 121.168 120.500 -0.449 0.000 2.604 744 R HA 0.689 5.027 4.340 -0.002 0.000 0.281 744 R C -1.593 174.688 176.300 -0.032 0.000 1.020 744 R CA -0.111 55.803 56.100 -0.310 0.000 0.899 744 R CB 1.656 31.696 30.300 -0.432 0.000 1.205 744 R HN 1.092 nan 8.270 nan 0.000 0.450 745 C N 2.848 122.096 119.300 -0.088 0.000 2.931 745 C HA 0.662 5.120 4.460 -0.002 0.000 0.370 745 C C -1.127 173.614 174.990 -0.416 0.000 1.071 745 C CA -1.095 57.744 59.018 -0.298 0.000 1.266 745 C CB 1.346 28.753 27.740 -0.555 0.000 1.691 745 C HN 0.996 nan 8.230 nan 0.000 0.511 746 R N 2.892 123.188 120.500 -0.341 0.000 2.477 746 R HA 0.557 4.895 4.340 -0.002 0.000 0.285 746 R C -2.615 173.653 176.300 -0.053 0.000 1.415 746 R CA -1.323 54.678 56.100 -0.165 0.000 1.446 746 R CB 0.213 30.483 30.300 -0.050 0.000 1.110 746 R HN 0.669 nan 8.270 nan 0.000 0.590 747 P HA -0.099 nan 4.420 nan 0.000 0.259 747 P C -0.429 176.940 177.300 0.116 0.000 1.163 747 P CA 0.238 63.419 63.100 0.135 0.000 0.760 747 P CB 0.863 32.620 31.700 0.095 0.000 0.762 748 D N 1.554 122.046 120.400 0.155 0.000 2.158 748 D HA -0.132 4.506 4.640 -0.002 0.000 0.197 748 D C 0.833 177.139 176.300 0.009 0.000 0.995 748 D CA 1.894 55.966 54.000 0.121 0.000 0.846 748 D CB 0.177 41.071 40.800 0.157 0.000 0.941 748 D HN 0.314 nan 8.370 nan 0.000 0.456 749 K N -0.149 120.231 120.400 -0.033 0.000 2.557 749 K HA 0.401 4.719 4.320 -0.002 0.000 0.257 749 K C -1.859 174.697 176.600 -0.074 0.000 0.933 749 K CA -0.559 55.692 56.287 -0.061 0.000 0.820 749 K CB 1.700 34.135 32.500 -0.109 0.000 1.330 749 K HN 0.015 nan 8.250 nan 0.000 0.432 750 I N 5.628 126.172 120.570 -0.045 0.000 2.497 750 I HA 0.409 4.578 4.170 -0.002 0.000 0.284 750 I C -0.855 175.221 176.117 -0.068 0.000 1.060 750 I CA -0.765 60.511 61.300 -0.041 0.000 1.071 750 I CB 0.869 38.883 38.000 0.024 0.000 1.216 750 I HN 0.554 nan 8.210 nan 0.000 0.442 751 I N 10.131 130.673 120.570 -0.046 0.000 2.269 751 I HA 0.239 4.408 4.170 -0.002 0.000 0.293 751 I C -1.660 174.451 176.117 -0.010 0.000 1.106 751 I CA -1.617 59.647 61.300 -0.059 0.000 1.248 751 I CB 0.563 38.502 38.000 -0.102 0.000 1.444 751 I HN 0.427 nan 8.210 nan 0.000 0.497 752 P HA -0.259 nan 4.420 nan 0.000 0.214 752 P C 1.547 178.781 177.300 -0.109 0.000 1.169 752 P CA 1.182 64.200 63.100 -0.138 0.000 0.908 752 P CB 0.292 31.854 31.700 -0.230 0.000 0.791 753 E N -0.499 119.543 120.200 -0.263 0.000 2.113 753 E HA -0.218 4.130 4.350 -0.002 0.000 0.210 753 E C 0.811 176.984 176.600 -0.713 0.000 1.040 753 E CA 1.826 57.881 56.400 -0.574 0.000 0.847 753 E CB -0.961 28.230 29.700 -0.847 0.000 0.755 753 E HN 0.281 nan 8.360 nan 0.000 0.459 754 F N -1.122 118.830 119.950 0.004 0.000 2.735 754 F HA 0.356 4.882 4.527 -0.002 0.000 0.304 754 F C -0.296 175.635 175.800 0.219 0.000 1.119 754 F CA -0.017 58.001 58.000 0.030 0.000 1.280 754 F CB -0.595 38.472 39.000 0.111 0.000 0.994 754 F HN 0.058 nan 8.300 nan 0.000 0.520 755 H N -2.089 117.136 119.070 0.259 0.000 2.592 755 H HA -0.223 4.332 4.556 -0.001 0.000 0.323 755 H C -0.912 174.498 175.328 0.138 0.000 1.117 755 H CA -0.151 55.995 56.048 0.163 0.000 1.120 755 H CB -1.106 28.746 29.762 0.149 0.000 1.561 755 H HN 0.327 nan 8.280 nan 0.000 0.409 756 W N 1.465 122.770 121.300 0.010 0.000 2.529 756 W HA 0.556 5.217 4.660 0.000 0.000 0.321 756 W C -0.181 176.192 176.519 -0.244 0.000 1.047 756 W CA -0.531 56.764 57.345 -0.083 0.000 1.216 756 W CB 0.895 30.376 29.460 0.036 0.000 1.357 756 W HN 0.155 nan 8.180 nan 0.000 0.489 757 I N 5.517 125.895 120.570 -0.320 0.000 2.389 757 I HA 0.353 4.522 4.170 -0.002 0.000 0.288 757 I C -0.151 175.567 176.117 -0.664 0.000 0.999 757 I CA -0.921 60.094 61.300 -0.475 0.000 1.129 757 I CB 1.451 39.071 38.000 -0.633 0.000 1.288 757 I HN 0.289 nan 8.210 nan 0.000 0.444 758 M N 6.788 126.112 119.600 -0.460 0.000 2.578 758 M HA 0.423 4.902 4.480 -0.002 0.000 0.321 758 M C -1.676 174.375 176.300 -0.414 0.000 1.182 758 M CA -0.326 54.733 55.300 -0.401 0.000 0.965 758 M CB 2.136 34.636 32.600 -0.167 0.000 1.694 758 M HN 0.464 nan 8.290 nan 0.000 0.461 759 D N 3.254 123.462 120.400 -0.320 0.000 2.602 759 D HA 0.302 4.940 4.640 -0.002 0.000 0.245 759 D C -1.590 174.746 176.300 0.061 0.000 1.325 759 D CA -0.275 53.658 54.000 -0.111 0.000 0.952 759 D CB 2.077 42.798 40.800 -0.132 0.000 1.317 759 D HN 0.420 nan 8.370 nan 0.000 0.577 760 V N 3.448 123.436 119.914 0.123 0.000 2.555 760 V HA 0.295 4.413 4.120 -0.002 0.000 0.286 760 V C 0.321 176.571 176.094 0.260 0.000 1.044 760 V CA 0.208 62.619 62.300 0.185 0.000 1.026 760 V CB 1.215 33.117 31.823 0.132 0.000 0.981 760 V HN 0.450 nan 8.190 nan 0.000 0.480 761 K N 2.079 122.624 120.400 0.243 0.000 2.527 761 K HA 0.682 5.000 4.320 -0.002 0.000 0.260 761 K C -0.597 176.096 176.600 0.156 0.000 0.937 761 K CA -0.482 55.924 56.287 0.197 0.000 0.826 761 K CB 2.369 34.963 32.500 0.157 0.000 1.359 761 K HN 0.869 nan 8.250 nan 0.000 0.434 762 T N -2.022 112.609 114.554 0.129 0.000 2.893 762 T HA 0.786 5.135 4.350 -0.002 0.000 0.291 762 T C -0.441 174.293 174.700 0.055 0.000 1.028 762 T CA -0.586 61.538 62.100 0.040 0.000 0.995 762 T CB 1.982 70.850 68.868 0.002 0.000 1.051 762 T HN 0.397 nan 8.240 nan 0.000 0.470 763 T N -0.543 114.030 114.554 0.030 0.000 2.654 763 T HA 0.719 5.067 4.350 -0.002 0.000 0.289 763 T C 0.602 175.341 174.700 0.064 0.000 1.062 763 T CA 0.167 62.322 62.100 0.093 0.000 1.041 763 T CB 1.071 70.045 68.868 0.176 0.000 1.417 763 T HN 0.957 nan 8.240 nan 0.000 0.510 764 A N 0.095 122.974 122.820 0.098 0.000 2.127 764 A HA 0.428 4.747 4.320 -0.002 0.000 0.204 764 A C -0.518 177.125 177.584 0.098 0.000 1.243 764 A CA 0.214 52.301 52.037 0.083 0.000 0.887 764 A CB 0.220 19.269 19.000 0.080 0.000 0.933 764 A HN 0.686 nan 8.150 nan 0.000 0.479 765 D N 0.151 120.627 120.400 0.126 0.000 2.469 765 D HA 0.360 4.999 4.640 -0.002 0.000 0.251 765 D C 0.630 177.037 176.300 0.178 0.000 1.173 765 D CA -0.544 53.535 54.000 0.132 0.000 0.882 765 D CB 1.110 41.981 40.800 0.119 0.000 1.129 765 D HN -0.033 nan 8.370 nan 0.000 0.549 766 I N 0.908 121.581 120.570 0.171 0.000 2.361 766 I HA -0.212 3.956 4.170 -0.002 0.000 0.251 766 I C 1.949 178.243 176.117 0.294 0.000 1.133 766 I CA 1.326 62.767 61.300 0.235 0.000 1.413 766 I CB -0.347 37.779 38.000 0.210 0.000 1.073 766 I HN 0.299 nan 8.210 nan 0.000 0.424 767 Q N 0.275 120.201 119.800 0.210 0.000 2.079 767 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 767 Q C 2.365 178.459 176.000 0.157 0.000 0.974 767 Q CA 1.356 57.268 55.803 0.182 0.000 0.840 767 Q CB -0.392 28.420 28.738 0.123 0.000 0.898 767 Q HN 0.375 nan 8.270 nan 0.000 0.430 768 R N -0.792 119.795 120.500 0.145 0.000 2.081 768 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 768 R C 2.015 178.383 176.300 0.114 0.000 1.131 768 R CA 1.185 57.348 56.100 0.104 0.000 0.960 768 R CB -0.505 29.855 30.300 0.100 0.000 0.856 768 R HN 0.269 nan 8.270 nan 0.000 0.436 769 F N 2.156 122.124 119.950 0.029 0.000 2.032 769 F HA -0.349 4.177 4.527 -0.002 0.000 0.297 769 F C 2.152 177.914 175.800 -0.063 0.000 1.125 769 F CA 2.420 60.412 58.000 -0.013 0.000 1.202 769 F CB -0.436 38.505 39.000 -0.098 0.000 0.958 769 F HN -0.016 nan 8.300 nan 0.000 0.491 770 K N -1.160 119.263 120.400 0.038 0.000 2.464 770 K HA -0.281 4.037 4.320 -0.002 0.000 0.200 770 K C 1.533 178.161 176.600 0.045 0.000 1.044 770 K CA 1.731 58.013 56.287 -0.009 0.000 0.932 770 K CB -0.349 32.243 32.500 0.152 0.000 0.753 770 K HN 0.524 nan 8.250 nan 0.000 0.492 771 T N -3.347 111.184 114.554 -0.039 0.000 3.029 771 T HA 0.300 4.649 4.350 -0.002 0.000 0.256 771 T C 1.194 175.680 174.700 -0.356 0.000 0.914 771 T CA 0.321 62.333 62.100 -0.146 0.000 0.880 771 T CB 0.121 68.914 68.868 -0.126 0.000 1.246 771 T HN 0.215 nan 8.240 nan 0.000 0.523 772 A N 1.021 123.651 122.820 -0.318 0.000 1.897 772 A HA 0.114 4.433 4.320 -0.002 0.000 0.215 772 A C 1.916 179.103 177.584 -0.661 0.000 1.181 772 A CA 1.773 53.548 52.037 -0.437 0.000 0.620 772 A CB -1.307 17.545 19.000 -0.248 0.000 0.821 772 A HN 0.855 nan 8.150 nan 0.000 0.443 773 Y N -1.510 118.396 120.300 -0.658 0.000 2.108 773 Y HA -0.438 4.111 4.550 -0.002 0.000 0.274 773 Y C 2.106 177.752 175.900 -0.422 0.000 1.229 773 Y CA 2.055 59.794 58.100 -0.601 0.000 1.129 773 Y CB -1.371 36.603 38.460 -0.809 0.000 0.946 773 Y HN 0.348 nan 8.280 nan 0.000 0.509 774 Y N 1.962 121.249 120.300 -1.688 0.000 2.181 774 Y HA -0.296 4.253 4.550 -0.003 0.000 0.284 774 Y C 1.824 177.380 175.900 -0.574 0.000 1.179 774 Y CA 2.243 59.630 58.100 -1.188 0.000 1.179 774 Y CB -0.464 37.258 38.460 -1.231 0.000 0.973 774 Y HN 0.390 nan 8.280 nan 0.000 0.519 775 D N -1.776 118.316 120.400 -0.513 0.000 2.349 775 D HA -0.105 4.534 4.640 -0.002 0.000 0.224 775 D C 0.895 176.898 176.300 -0.495 0.000 1.029 775 D CA 0.778 54.504 54.000 -0.456 0.000 0.879 775 D CB -0.178 40.349 40.800 -0.456 0.000 0.906 775 D HN 0.547 nan 8.370 nan 0.000 0.528 776 Y N 0.272 120.312 120.300 -0.432 0.000 2.449 776 Y HA 0.193 4.741 4.550 -0.002 0.000 0.254 776 Y C 0.437 176.090 175.900 -0.412 0.000 1.140 776 Y CA -0.468 57.299 58.100 -0.555 0.000 1.272 776 Y CB 0.487 38.218 38.460 -1.216 0.000 1.114 776 Y HN -0.291 nan 8.280 nan 0.000 0.525 777 R N -0.945 119.459 120.500 -0.162 0.000 3.531 777 R HA -0.244 4.094 4.340 -0.002 0.000 0.280 777 R C -0.269 176.141 176.300 0.184 0.000 1.130 777 R CA 0.291 56.375 56.100 -0.025 0.000 0.757 777 R CB -2.413 27.818 30.300 -0.115 0.000 1.218 777 R HN 0.362 nan 8.270 nan 0.000 0.454 778 Y N -0.116 120.318 120.300 0.222 0.000 2.571 778 Y HA -0.112 4.437 4.550 -0.002 0.000 0.294 778 Y C 2.436 178.463 175.900 0.213 0.000 1.141 778 Y CA 1.533 59.729 58.100 0.160 0.000 1.308 778 Y CB -0.481 37.921 38.460 -0.097 0.000 1.002 778 Y HN 0.550 nan 8.280 nan 0.000 0.551 779 H N -3.862 115.345 119.070 0.229 0.000 2.448 779 H HA 0.036 4.590 4.556 -0.003 0.000 0.292 779 H C 1.898 177.277 175.328 0.085 0.000 1.035 779 H CA 1.078 57.220 56.048 0.156 0.000 1.349 779 H CB -0.701 29.192 29.762 0.218 0.000 1.425 779 H HN 0.036 nan 8.280 nan 0.000 0.539 780 V N 1.069 120.786 119.914 -0.328 0.000 2.809 780 V HA -0.206 3.912 4.120 -0.002 0.000 0.256 780 V C 2.455 178.512 176.094 -0.063 0.000 1.080 780 V CA 1.914 64.086 62.300 -0.214 0.000 1.102 780 V CB -0.408 31.235 31.823 -0.299 0.000 0.705 780 V HN 0.505 nan 8.190 nan 0.000 0.475 781 Q N -0.399 119.357 119.800 -0.073 0.000 2.389 781 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 781 Q C 1.897 177.514 176.000 -0.639 0.000 0.944 781 Q CA 1.102 56.757 55.803 -0.248 0.000 0.908 781 Q CB 0.068 28.724 28.738 -0.137 0.000 1.002 781 Q HN 0.684 nan 8.270 nan 0.000 0.493 782 D N -0.033 120.065 120.400 -0.503 0.000 2.154 782 D HA -0.053 4.586 4.640 -0.002 0.000 0.211 782 D C 1.728 177.889 176.300 -0.233 0.000 0.977 782 D CA 1.430 54.958 54.000 -0.787 0.000 0.869 782 D CB -0.193 40.410 40.800 -0.328 0.000 1.022 782 D HN 0.254 nan 8.370 nan 0.000 0.461 783 A N 0.219 123.039 122.820 0.000 0.000 1.903 783 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 783 A C 2.299 180.009 177.584 0.210 0.000 1.191 783 A CA 1.549 53.701 52.037 0.192 0.000 0.638 783 A CB -1.319 17.878 19.000 0.329 0.000 0.823 783 A HN 0.399 nan 8.150 nan 0.000 0.451 784 F N -1.168 118.731 119.950 -0.086 0.000 2.259 784 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 784 F C 2.081 177.978 175.800 0.161 0.000 1.088 784 F CA 1.161 59.050 58.000 -0.185 0.000 1.358 784 F CB -0.278 38.645 39.000 -0.128 0.000 1.040 784 F HN 0.398 nan 8.300 nan 0.000 0.505 785 Y N -1.556 118.745 120.300 0.001 0.000 2.269 785 Y HA -0.142 4.406 4.550 -0.003 0.000 0.294 785 Y C 2.639 178.504 175.900 -0.059 0.000 1.120 785 Y CA 0.457 58.548 58.100 -0.014 0.000 1.159 785 Y CB -0.477 38.157 38.460 0.291 0.000 1.024 785 Y HN -0.150 nan 8.280 nan 0.000 0.532 786 S N 0.266 116.087 115.700 0.202 0.000 2.370 786 S HA -0.204 4.264 4.470 -0.002 0.000 0.226 786 S C 1.292 175.906 174.600 0.024 0.000 1.033 786 S CA 1.684 59.952 58.200 0.113 0.000 1.011 786 S CB -0.347 62.920 63.200 0.113 0.000 0.852 786 S HN 0.433 nan 8.310 nan 0.000 0.457 787 D N 0.980 121.368 120.400 -0.021 0.000 2.117 787 D HA 0.002 4.641 4.640 -0.002 0.000 0.198 787 D C 2.186 178.218 176.300 -0.447 0.000 0.982 787 D CA 1.192 55.156 54.000 -0.061 0.000 0.828 787 D CB -0.777 40.128 40.800 0.176 0.000 0.967 787 D HN 0.452 nan 8.370 nan 0.000 0.464 788 G N -0.584 107.628 108.800 -0.980 0.000 2.408 788 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 788 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 788 G C 1.581 175.803 174.900 -1.129 0.000 1.150 788 G CA 0.546 44.278 45.100 -2.281 0.000 0.776 788 G HN 0.273 nan 8.290 nan 0.000 0.542 789 Y N 1.284 121.190 120.300 -0.656 0.000 2.070 789 Y HA -0.146 4.402 4.550 -0.004 0.000 0.279 789 Y C 2.754 178.512 175.900 -0.238 0.000 1.134 789 Y CA 2.301 60.208 58.100 -0.322 0.000 1.113 789 Y CB -0.496 37.889 38.460 -0.125 0.000 0.981 789 Y HN 0.339 nan 8.280 nan 0.000 0.487 790 E N 0.707 120.988 120.200 0.135 0.000 2.048 790 E HA -0.263 4.086 4.350 -0.002 0.000 0.202 790 E C 1.286 177.821 176.600 -0.109 0.000 1.021 790 E CA 1.260 57.700 56.400 0.066 0.000 0.825 790 E CB -0.592 29.151 29.700 0.071 0.000 0.756 790 E HN 0.463 nan 8.360 nan 0.000 0.454 791 A N 0.782 123.487 122.820 -0.192 0.000 2.849 791 A HA -0.072 4.247 4.320 -0.002 0.000 0.246 791 A C 1.096 178.506 177.584 -0.290 0.000 1.820 791 A CA 0.805 52.721 52.037 -0.200 0.000 1.512 791 A CB -0.208 18.676 19.000 -0.194 0.000 0.884 791 A HN 0.433 nan 8.150 nan 0.000 0.626 792 Q N -1.977 117.636 119.800 -0.311 0.000 1.246 792 Q HA 0.014 4.353 4.340 -0.002 0.000 0.129 792 Q C -0.208 175.452 176.000 -0.567 0.000 0.630 792 Q CA 0.408 55.953 55.803 -0.431 0.000 0.603 792 Q CB -0.157 28.241 28.738 -0.567 0.000 1.069 792 Q HN 0.656 nan 8.270 nan 0.000 0.324 793 F N -0.814 118.885 119.950 -0.419 0.000 2.798 793 F HA 0.384 4.911 4.527 -0.000 0.000 0.328 793 F C 1.401 177.022 175.800 -0.297 0.000 1.098 793 F CA 0.523 58.242 58.000 -0.469 0.000 1.172 793 F CB 1.943 40.369 39.000 -0.956 0.000 1.072 793 F HN 0.273 nan 8.300 nan 0.000 0.555 794 G N 0.562 109.350 108.800 -0.021 0.000 2.659 794 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.202 794 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.202 794 G C -0.504 174.429 174.900 0.055 0.000 1.186 794 G CA 0.068 45.183 45.100 0.025 0.000 0.783 794 G HN 0.228 nan 8.290 nan 0.000 0.521 795 V N 0.626 120.585 119.914 0.074 0.000 3.147 795 V HA 0.753 4.872 4.120 -0.002 0.000 0.306 795 V C -0.590 175.608 176.094 0.173 0.000 1.209 795 V CA -0.227 62.149 62.300 0.127 0.000 1.023 795 V CB 1.969 33.896 31.823 0.174 0.000 1.059 795 V HN 0.653 nan 8.190 nan 0.000 0.435 796 Q N 5.172 125.048 119.800 0.128 0.000 2.274 796 Q HA 0.308 4.647 4.340 -0.002 0.000 0.280 796 Q C -2.247 173.764 176.000 0.018 0.000 1.047 796 Q CA -0.448 55.407 55.803 0.086 0.000 0.907 796 Q CB 0.982 29.764 28.738 0.073 0.000 1.171 796 Q HN 0.652 nan 8.270 nan 0.000 0.381 797 P HA 0.201 nan 4.420 nan 0.000 0.302 797 P C -0.931 176.216 177.300 -0.255 0.000 1.307 797 P CA -0.552 62.349 63.100 -0.331 0.000 0.754 797 P CB 0.791 31.929 31.700 -0.937 0.000 1.298 798 T N 0.599 114.903 114.554 -0.417 0.000 2.743 798 T HA 0.357 4.706 4.350 -0.002 0.000 0.292 798 T C -0.584 173.762 174.700 -0.590 0.000 0.972 798 T CA 0.044 61.780 62.100 -0.607 0.000 0.967 798 T CB -0.550 67.493 68.868 -1.375 0.000 0.926 798 T HN 0.174 nan 8.240 nan 0.000 0.459 799 F N 4.301 123.998 119.950 -0.421 0.000 2.405 799 F HA 0.580 5.106 4.527 -0.001 0.000 0.355 799 F C -0.491 175.099 175.800 -0.350 0.000 1.121 799 F CA -0.505 57.276 58.000 -0.365 0.000 1.112 799 F CB 0.753 39.590 39.000 -0.272 0.000 1.126 799 F HN 0.214 nan 8.300 nan 0.000 0.481 800 V N 7.162 126.813 119.914 -0.439 0.000 2.483 800 V HA 0.302 4.421 4.120 -0.002 0.000 0.297 800 V C -0.724 175.299 176.094 -0.117 0.000 1.027 800 V CA -0.838 61.374 62.300 -0.148 0.000 0.855 800 V CB 1.530 33.264 31.823 -0.149 0.000 0.995 800 V HN 0.492 nan 8.190 nan 0.000 0.424 801 F N 5.136 125.212 119.950 0.209 0.000 2.420 801 F HA 0.507 5.033 4.527 -0.001 0.000 0.352 801 F C 0.039 175.928 175.800 0.148 0.000 1.108 801 F CA -0.362 57.764 58.000 0.209 0.000 1.162 801 F CB 1.406 40.585 39.000 0.298 0.000 1.118 801 F HN 0.331 nan 8.300 nan 0.000 0.510 802 L N 6.036 127.404 121.223 0.241 0.000 2.277 802 L HA 0.589 4.928 4.340 -0.002 0.000 0.284 802 L C -1.050 175.911 176.870 0.152 0.000 1.028 802 L CA -0.360 54.574 54.840 0.157 0.000 0.835 802 L CB 0.570 42.686 42.059 0.095 0.000 1.215 802 L HN 0.317 nan 8.230 nan 0.000 0.425 803 V N 4.312 124.283 119.914 0.095 0.000 2.532 803 V HA 0.914 5.032 4.120 -0.002 0.000 0.295 803 V C 0.298 176.394 176.094 0.003 0.000 1.041 803 V CA -0.235 62.055 62.300 -0.017 0.000 0.926 803 V CB 1.239 32.903 31.823 -0.265 0.000 0.992 803 V HN 0.928 nan 8.190 nan 0.000 0.457 804 A N 2.907 125.703 122.820 -0.040 0.000 2.414 804 A HA 0.831 5.150 4.320 -0.002 0.000 0.306 804 A C -0.184 177.301 177.584 -0.165 0.000 1.054 804 A CA -0.464 51.488 52.037 -0.140 0.000 0.724 804 A CB 1.866 20.638 19.000 -0.379 0.000 1.267 804 A HN 1.043 nan 8.150 nan 0.000 0.418 805 S N 0.513 116.143 115.700 -0.117 0.000 2.508 805 S HA 0.550 5.018 4.470 -0.002 0.000 0.284 805 S C 0.244 174.752 174.600 -0.153 0.000 1.192 805 S CA 0.197 58.358 58.200 -0.064 0.000 1.070 805 S CB 0.961 64.192 63.200 0.052 0.000 1.004 805 S HN 1.336 nan 8.310 nan 0.000 0.493 806 T N -0.936 113.542 114.554 -0.127 0.000 3.218 806 T HA 0.450 4.799 4.350 -0.002 0.000 0.236 806 T C 0.110 174.811 174.700 0.002 0.000 1.005 806 T CA -0.328 61.663 62.100 -0.183 0.000 1.055 806 T CB -1.101 67.683 68.868 -0.139 0.000 1.136 806 T HN 0.989 nan 8.240 nan 0.000 0.577 807 T N -0.807 113.837 114.554 0.150 0.000 3.446 807 T HA 0.300 4.649 4.350 -0.002 0.000 0.274 807 T C -0.097 174.758 174.700 0.259 0.000 0.834 807 T CA -0.811 61.410 62.100 0.203 0.000 1.479 807 T CB -0.644 68.291 68.868 0.112 0.000 0.880 807 T HN 0.552 nan 8.240 nan 0.000 0.567 808 I N 2.477 123.262 120.570 0.357 0.000 3.087 808 I HA 0.059 4.228 4.170 -0.002 0.000 0.318 808 I C 0.151 176.252 176.117 -0.028 0.000 1.209 808 I CA 0.991 62.243 61.300 -0.080 0.000 1.460 808 I CB 0.455 38.190 38.000 -0.442 0.000 1.306 808 I HN 0.875 nan 8.210 nan 0.000 0.560 809 E N 6.355 126.521 120.200 -0.057 0.000 2.263 809 E HA 0.290 4.638 4.350 -0.002 0.000 0.268 809 E C -0.189 176.383 176.600 -0.046 0.000 0.884 809 E CA -0.817 55.569 56.400 -0.022 0.000 0.766 809 E CB 1.201 30.912 29.700 0.018 0.000 1.196 809 E HN 0.836 nan 8.360 nan 0.000 0.416 810 C N 3.941 123.218 119.300 -0.038 0.000 4.114 810 C HA -0.136 4.323 4.460 -0.002 0.000 0.300 810 C C 1.500 176.455 174.990 -0.059 0.000 1.423 810 C CA 1.995 60.990 59.018 -0.037 0.000 2.034 810 C CB -2.244 25.483 27.740 -0.020 0.000 1.299 810 C HN 1.836 nan 8.230 nan 0.000 0.727 811 G N 0.028 108.772 108.800 -0.094 0.000 2.217 811 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.246 811 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.246 811 G C 0.108 174.902 174.900 -0.178 0.000 0.990 811 G CA 0.690 45.719 45.100 -0.119 0.000 0.627 811 G HN 0.914 nan 8.290 nan 0.000 0.522 812 R N -1.533 118.855 120.500 -0.188 0.000 2.987 812 R HA 0.648 4.986 4.340 -0.002 0.000 0.248 812 R C -1.363 174.778 176.300 -0.264 0.000 1.264 812 R CA -0.926 55.048 56.100 -0.209 0.000 1.026 812 R CB 0.836 31.094 30.300 -0.070 0.000 1.286 812 R HN 0.066 nan 8.270 nan 0.000 0.483 813 Y N 1.851 122.147 120.300 -0.008 0.000 2.575 813 Y HA 0.267 4.816 4.550 -0.003 0.000 0.326 813 Y C -1.974 173.909 175.900 -0.029 0.000 0.979 813 Y CA -2.668 55.417 58.100 -0.025 0.000 1.286 813 Y CB 0.762 39.195 38.460 -0.045 0.000 1.093 813 Y HN 0.254 nan 8.280 nan 0.000 0.501 814 P HA 0.100 nan 4.420 nan 0.000 0.269 814 P C -0.534 176.791 177.300 0.042 0.000 1.209 814 P CA 0.232 63.370 63.100 0.064 0.000 0.776 814 P CB 1.944 33.677 31.700 0.055 0.000 0.876 815 V N 1.806 121.731 119.914 0.019 0.000 2.914 815 V HA 0.556 4.674 4.120 -0.002 0.000 0.314 815 V C -0.232 175.842 176.094 -0.035 0.000 1.084 815 V CA -0.466 61.834 62.300 0.001 0.000 0.963 815 V CB 1.908 33.736 31.823 0.009 0.000 1.025 815 V HN 0.554 nan 8.190 nan 0.000 0.432 816 E N 1.850 122.011 120.200 -0.064 0.000 2.311 816 E HA 0.583 4.932 4.350 -0.002 0.000 0.281 816 E C -1.824 174.615 176.600 -0.269 0.000 0.905 816 E CA -0.388 55.868 56.400 -0.239 0.000 0.778 816 E CB 1.742 31.235 29.700 -0.346 0.000 1.240 816 E HN 0.510 nan 8.360 nan 0.000 0.410 817 I N 4.973 125.379 120.570 -0.273 0.000 2.304 817 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 817 I C -0.753 175.249 176.117 -0.191 0.000 1.018 817 I CA 0.080 61.325 61.300 -0.093 0.000 1.260 817 I CB 0.173 38.187 38.000 0.024 0.000 1.390 817 I HN 0.401 nan 8.210 nan 0.000 0.475 818 F N 6.511 126.565 119.950 0.173 0.000 2.492 818 F HA 0.677 5.203 4.527 -0.002 0.000 0.327 818 F C 0.159 176.119 175.800 0.267 0.000 1.079 818 F CA -0.714 57.414 58.000 0.213 0.000 0.967 818 F CB 1.721 40.888 39.000 0.279 0.000 1.169 818 F HN 0.270 nan 8.300 nan 0.000 0.472 819 M N 2.913 122.751 119.600 0.396 0.000 2.457 819 M HA 0.558 5.036 4.480 -0.002 0.000 0.300 819 M C -1.540 174.890 176.300 0.217 0.000 1.141 819 M CA -0.975 54.494 55.300 0.281 0.000 0.901 819 M CB 1.910 34.588 32.600 0.131 0.000 1.687 819 M HN 0.593 nan 8.290 nan 0.000 0.449 820 M N 2.845 122.564 119.600 0.198 0.000 2.200 820 M HA 0.392 4.870 4.480 -0.002 0.000 0.355 820 M C 0.333 176.686 176.300 0.088 0.000 1.283 820 M CA 0.301 55.663 55.300 0.103 0.000 1.124 820 M CB 1.094 33.771 32.600 0.128 0.000 1.625 820 M HN 0.725 nan 8.290 nan 0.000 0.463 821 G N 2.793 111.635 108.800 0.069 0.000 2.403 821 G HA2 0.125 4.084 3.960 -0.002 0.000 0.259 821 G HA3 0.125 4.084 3.960 -0.002 0.000 0.259 821 G C 0.579 175.530 174.900 0.084 0.000 1.244 821 G CA -0.408 44.736 45.100 0.074 0.000 0.849 821 G HN 0.960 nan 8.290 nan 0.000 0.532 822 E N 0.708 120.953 120.200 0.075 0.000 2.217 822 E HA -0.318 4.031 4.350 -0.002 0.000 0.219 822 E C 1.986 178.638 176.600 0.087 0.000 1.070 822 E CA 2.140 58.586 56.400 0.076 0.000 0.889 822 E CB 0.038 29.775 29.700 0.062 0.000 0.768 822 E HN 0.813 nan 8.360 nan 0.000 0.465 823 E N -0.772 119.477 120.200 0.082 0.000 2.085 823 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 823 E C 1.900 178.573 176.600 0.122 0.000 0.994 823 E CA 1.109 57.561 56.400 0.087 0.000 0.801 823 E CB -0.096 29.646 29.700 0.070 0.000 0.743 823 E HN 0.329 nan 8.360 nan 0.000 0.453 824 A N 0.925 123.830 122.820 0.141 0.000 1.898 824 A HA -0.113 4.206 4.320 -0.002 0.000 0.214 824 A C 2.037 179.768 177.584 0.244 0.000 1.183 824 A CA 1.280 53.443 52.037 0.210 0.000 0.622 824 A CB -0.310 18.814 19.000 0.206 0.000 0.824 824 A HN 0.126 nan 8.150 nan 0.000 0.444 825 K N -0.354 120.153 120.400 0.179 0.000 2.113 825 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 825 K C 1.938 178.641 176.600 0.171 0.000 1.047 825 K CA 1.442 57.828 56.287 0.166 0.000 0.928 825 K CB -0.205 32.369 32.500 0.123 0.000 0.716 825 K HN 0.421 nan 8.250 nan 0.000 0.446 826 L N 0.689 122.003 121.223 0.152 0.000 2.005 826 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 826 L C 2.241 179.198 176.870 0.145 0.000 1.072 826 L CA 2.166 57.087 54.840 0.135 0.000 0.744 826 L CB -1.356 40.766 42.059 0.105 0.000 0.895 826 L HN 0.272 nan 8.230 nan 0.000 0.433 827 A N 0.083 123.008 122.820 0.176 0.000 1.927 827 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 827 A C 2.347 180.033 177.584 0.169 0.000 1.185 827 A CA 1.926 54.080 52.037 0.195 0.000 0.639 827 A CB -1.410 17.761 19.000 0.285 0.000 0.820 827 A HN 0.570 nan 8.150 nan 0.000 0.451 828 G N -1.060 107.854 108.800 0.191 0.000 2.402 828 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.216 828 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.216 828 G C 1.610 176.583 174.900 0.123 0.000 1.162 828 G CA 1.081 46.185 45.100 0.006 0.000 0.777 828 G HN 0.689 nan 8.290 nan 0.000 0.539 829 Q N -0.209 119.702 119.800 0.185 0.000 2.167 829 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 829 Q C 2.420 178.411 176.000 -0.016 0.000 0.970 829 Q CA 1.409 57.322 55.803 0.184 0.000 0.855 829 Q CB -0.151 28.727 28.738 0.234 0.000 0.911 829 Q HN 0.597 nan 8.270 nan 0.000 0.438 830 Q N -0.367 119.457 119.800 0.040 0.000 2.245 830 Q HA -0.141 4.198 4.340 -0.002 0.000 0.201 830 Q C 1.679 177.666 176.000 -0.021 0.000 0.955 830 Q CA 1.038 56.849 55.803 0.013 0.000 0.870 830 Q CB 0.195 28.948 28.738 0.026 0.000 0.945 830 Q HN 0.279 nan 8.270 nan 0.000 0.461 831 E N 0.600 120.788 120.200 -0.019 0.000 2.028 831 E HA -0.196 4.152 4.350 -0.002 0.000 0.191 831 E C 1.741 178.333 176.600 -0.013 0.000 0.988 831 E CA 1.455 57.839 56.400 -0.028 0.000 0.799 831 E CB -0.312 29.342 29.700 -0.076 0.000 0.755 831 E HN 0.514 nan 8.360 nan 0.000 0.447 832 Y N -0.788 119.472 120.300 -0.067 0.000 2.274 832 Y HA -0.090 4.459 4.550 -0.002 0.000 0.290 832 Y C 2.000 177.865 175.900 -0.058 0.000 1.145 832 Y CA 2.009 60.037 58.100 -0.119 0.000 1.203 832 Y CB -1.112 37.264 38.460 -0.140 0.000 0.984 832 Y HN 0.183 nan 8.280 nan 0.000 0.533 833 H N -0.010 118.812 119.070 -0.413 0.000 2.326 833 H HA -0.002 4.552 4.556 -0.003 0.000 0.301 833 H C 2.432 177.702 175.328 -0.096 0.000 1.081 833 H CA 1.648 57.531 56.048 -0.275 0.000 1.334 833 H CB -0.100 29.430 29.762 -0.386 0.000 1.385 833 H HN 0.220 nan 8.280 nan 0.000 0.504 834 R N 0.670 121.189 120.500 0.032 0.000 2.083 834 R HA -0.168 4.170 4.340 -0.002 0.000 0.237 834 R C 1.754 178.056 176.300 0.003 0.000 1.137 834 R CA 1.632 57.737 56.100 0.008 0.000 0.951 834 R CB -0.001 30.296 30.300 -0.006 0.000 0.851 834 R HN 0.373 nan 8.270 nan 0.000 0.434 835 N N 0.832 119.536 118.700 0.005 0.000 2.025 835 N HA -0.198 4.540 4.740 -0.002 0.000 0.194 835 N C 1.986 177.495 175.510 -0.002 0.000 1.044 835 N CA 1.381 54.427 53.050 -0.007 0.000 0.851 835 N CB -0.486 37.992 38.487 -0.015 0.000 1.036 835 N HN 0.216 nan 8.380 nan 0.000 0.422 836 L N 1.058 122.311 121.223 0.050 0.000 2.021 836 L HA -0.218 4.120 4.340 -0.002 0.000 0.215 836 L C 2.649 179.526 176.870 0.011 0.000 1.074 836 L CA 1.412 56.286 54.840 0.057 0.000 0.760 836 L CB -0.320 41.834 42.059 0.159 0.000 0.889 836 L HN 0.185 nan 8.230 nan 0.000 0.433 837 R N -0.896 119.615 120.500 0.018 0.000 2.080 837 R HA -0.198 4.141 4.340 -0.002 0.000 0.236 837 R C 2.420 178.684 176.300 -0.060 0.000 1.137 837 R CA 2.077 58.169 56.100 -0.014 0.000 0.943 837 R CB -0.775 29.520 30.300 -0.009 0.000 0.846 837 R HN 0.373 nan 8.270 nan 0.000 0.431 838 T N 0.876 115.392 114.554 -0.063 0.000 2.803 838 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 838 T C 1.726 176.328 174.700 -0.163 0.000 1.052 838 T CA 0.972 63.012 62.100 -0.100 0.000 1.136 838 T CB -0.127 68.698 68.868 -0.072 0.000 0.864 838 T HN 0.144 nan 8.240 nan 0.000 0.467 839 L N 0.553 121.687 121.223 -0.149 0.000 2.093 839 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 839 L C 2.519 179.246 176.870 -0.238 0.000 1.085 839 L CA 2.096 56.806 54.840 -0.218 0.000 0.755 839 L CB -1.432 40.528 42.059 -0.164 0.000 0.904 839 L HN 0.376 nan 8.230 nan 0.000 0.435 840 S N -0.185 115.425 115.700 -0.150 0.000 2.399 840 S HA -0.161 4.307 4.470 -0.002 0.000 0.231 840 S C 1.475 175.969 174.600 -0.176 0.000 1.022 840 S CA 1.278 59.403 58.200 -0.125 0.000 0.983 840 S CB -0.137 63.024 63.200 -0.066 0.000 0.803 840 S HN 0.524 nan 8.310 nan 0.000 0.480 841 D N 0.954 121.228 120.400 -0.211 0.000 2.077 841 D HA -0.071 4.568 4.640 -0.002 0.000 0.196 841 D C 2.237 178.317 176.300 -0.366 0.000 0.986 841 D CA 1.325 55.187 54.000 -0.229 0.000 0.829 841 D CB -0.859 39.819 40.800 -0.203 0.000 0.983 841 D HN 0.420 nan 8.370 nan 0.000 0.453 842 C N 1.016 119.957 119.300 -0.598 0.000 2.391 842 C HA -0.164 4.294 4.460 -0.002 0.000 0.276 842 C C 2.670 177.094 174.990 -0.944 0.000 1.217 842 C CA 0.200 58.514 59.018 -1.174 0.000 1.766 842 C CB -0.975 25.510 27.740 -2.091 0.000 2.046 842 C HN 0.324 nan 8.230 nan 0.000 0.475 843 L N 1.531 122.441 121.223 -0.522 0.000 1.961 843 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 843 L C 2.312 179.132 176.870 -0.083 0.000 1.072 843 L CA 1.869 56.629 54.840 -0.134 0.000 0.749 843 L CB -1.720 40.318 42.059 -0.036 0.000 0.889 843 L HN 0.382 nan 8.230 nan 0.000 0.432 844 N N -0.560 118.078 118.700 -0.103 0.000 2.166 844 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 844 N C 1.039 176.506 175.510 -0.071 0.000 1.019 844 N CA 1.509 54.520 53.050 -0.064 0.000 0.856 844 N CB -0.270 38.179 38.487 -0.062 0.000 0.993 844 N HN 0.368 nan 8.380 nan 0.000 0.426 845 T N 0.883 115.360 114.554 -0.127 0.000 3.258 845 T HA 0.033 4.381 4.350 -0.002 0.000 0.263 845 T C 0.143 174.767 174.700 -0.127 0.000 0.983 845 T CA -0.450 61.582 62.100 -0.113 0.000 0.907 845 T CB -0.009 68.781 68.868 -0.130 0.000 1.096 845 T HN 0.032 nan 8.240 nan 0.000 0.556 846 D N 2.377 122.727 120.400 -0.084 0.000 2.965 846 D HA -0.181 4.458 4.640 -0.002 0.000 0.215 846 D C 0.112 176.434 176.300 0.035 0.000 1.159 846 D CA 1.106 55.129 54.000 0.038 0.000 0.630 846 D CB -0.185 40.699 40.800 0.140 0.000 1.073 846 D HN 0.353 nan 8.370 nan 0.000 0.410 847 E N -0.604 119.454 120.200 -0.236 0.000 2.187 847 E HA 0.334 4.682 4.350 -0.002 0.000 0.268 847 E C -0.766 175.645 176.600 -0.314 0.000 0.896 847 E CA -0.639 55.696 56.400 -0.108 0.000 0.766 847 E CB 0.637 30.305 29.700 -0.053 0.000 1.142 847 E HN 0.156 nan 8.360 nan 0.000 0.408 848 W N 5.270 126.585 121.300 0.024 0.000 2.433 848 W HA 0.327 4.986 4.660 -0.003 0.000 0.288 848 W C -1.974 174.561 176.519 0.026 0.000 0.986 848 W CA -2.076 55.286 57.345 0.029 0.000 1.680 848 W CB 0.395 29.895 29.460 0.065 0.000 1.615 848 W HN 0.213 nan 8.180 nan 0.000 0.416 849 P HA 0.013 nan 4.420 nan 0.000 0.264 849 P C 0.376 177.739 177.300 0.105 0.000 1.179 849 P CA 0.793 63.949 63.100 0.094 0.000 0.763 849 P CB 1.627 33.351 31.700 0.040 0.000 0.806 850 A N 3.778 126.641 122.820 0.073 0.000 2.211 850 A HA 0.209 4.527 4.320 -0.002 0.000 0.208 850 A C 1.079 178.671 177.584 0.013 0.000 1.250 850 A CA -0.100 51.966 52.037 0.049 0.000 0.935 850 A CB -0.108 18.919 19.000 0.044 0.000 0.982 850 A HN 0.512 nan 8.150 nan 0.000 0.490 851 I N 1.927 122.504 120.570 0.013 0.000 2.581 851 I HA 0.058 4.226 4.170 -0.002 0.000 0.285 851 I C -0.012 176.101 176.117 -0.007 0.000 1.129 851 I CA 0.114 61.413 61.300 -0.002 0.000 1.397 851 I CB 0.516 38.517 38.000 0.001 0.000 1.399 851 I HN 0.010 nan 8.210 nan 0.000 0.537 852 K N 5.739 126.128 120.400 -0.018 0.000 2.268 852 K HA 0.278 4.597 4.320 -0.002 0.000 0.276 852 K C -0.388 176.200 176.600 -0.020 0.000 1.080 852 K CA -0.299 55.976 56.287 -0.020 0.000 0.910 852 K CB 1.145 33.627 32.500 -0.030 0.000 1.163 852 K HN 0.509 nan 8.250 nan 0.000 0.465 853 T N 4.430 118.974 114.554 -0.017 0.000 2.851 853 T HA 0.253 4.602 4.350 -0.002 0.000 0.298 853 T C 0.617 175.304 174.700 -0.022 0.000 0.977 853 T CA -0.195 61.894 62.100 -0.018 0.000 1.126 853 T CB 0.525 69.383 68.868 -0.016 0.000 0.916 853 T HN 0.292 nan 8.240 nan 0.000 0.529 854 L N 2.200 123.407 121.223 -0.026 0.000 2.344 854 L HA 0.655 4.993 4.340 -0.002 0.000 0.272 854 L C 0.467 177.315 176.870 -0.037 0.000 1.035 854 L CA -0.611 54.210 54.840 -0.032 0.000 0.807 854 L CB 1.795 43.833 42.059 -0.036 0.000 1.237 854 L HN 0.535 nan 8.230 nan 0.000 0.442 855 S N 1.352 117.024 115.700 -0.047 0.000 2.547 855 S HA 0.543 5.012 4.470 -0.002 0.000 0.281 855 S C -0.525 174.021 174.600 -0.090 0.000 1.118 855 S CA -0.699 57.471 58.200 -0.050 0.000 0.947 855 S CB 1.064 64.246 63.200 -0.030 0.000 1.053 855 S HN 0.425 nan 8.310 nan 0.000 0.482 856 L N 5.247 126.406 121.223 -0.107 0.000 2.640 856 L HA 0.081 4.420 4.340 -0.002 0.000 0.300 856 L C -1.491 175.219 176.870 -0.268 0.000 1.259 856 L CA -0.651 54.063 54.840 -0.211 0.000 0.879 856 L CB -0.309 41.625 42.059 -0.209 0.000 1.125 856 L HN 0.543 nan 8.230 nan 0.000 0.507 857 P HA 0.180 nan 4.420 nan 0.000 0.279 857 P C -0.061 176.887 177.300 -0.585 0.000 1.276 857 P CA -0.763 61.957 63.100 -0.633 0.000 0.801 857 P CB 0.689 31.641 31.700 -1.248 0.000 1.127 858 R N 0.371 120.637 120.500 -0.389 0.000 2.070 858 R HA -0.085 4.253 4.340 -0.002 0.000 0.233 858 R C 1.919 178.158 176.300 -0.102 0.000 1.137 858 R CA 1.656 57.707 56.100 -0.083 0.000 0.945 858 R CB -1.448 28.916 30.300 0.107 0.000 0.845 858 R HN 0.498 nan 8.270 nan 0.000 0.430 859 W N 1.440 122.732 121.300 -0.014 0.000 2.747 859 W HA 0.285 4.943 4.660 -0.003 0.000 0.244 859 W C -0.007 176.454 176.519 -0.096 0.000 1.270 859 W CA -0.498 56.825 57.345 -0.037 0.000 1.333 859 W CB -0.934 28.506 29.460 -0.034 0.000 1.139 859 W HN 0.134 nan 8.180 nan 0.000 0.662 860 A N 3.021 125.563 122.820 -0.462 0.000 2.540 860 A HA -0.035 4.283 4.320 -0.002 0.000 0.264 860 A C 1.635 178.989 177.584 -0.383 0.000 1.080 860 A CA 0.786 52.512 52.037 -0.519 0.000 0.776 860 A CB -0.082 18.454 19.000 -0.774 0.000 1.011 860 A HN 0.465 nan 8.150 nan 0.000 0.514 861 K N 2.155 122.444 120.400 -0.185 0.000 2.362 861 K HA -0.187 4.131 4.320 -0.002 0.000 0.202 861 K C 0.687 177.191 176.600 -0.161 0.000 1.045 861 K CA 1.911 58.134 56.287 -0.106 0.000 0.936 861 K CB -0.017 32.458 32.500 -0.041 0.000 0.747 861 K HN 0.553 nan 8.250 nan 0.000 0.467 862 E N 0.559 120.570 120.200 -0.316 0.000 2.526 862 E HA -0.120 4.228 4.350 -0.002 0.000 0.205 862 E C -0.964 175.537 176.600 -0.165 0.000 1.104 862 E CA 0.671 56.896 56.400 -0.291 0.000 0.899 862 E CB -0.367 29.098 29.700 -0.393 0.000 0.838 862 E HN 0.650 nan 8.360 nan 0.000 0.564 863 Y N -4.323 115.959 120.300 -0.031 0.000 2.105 863 Y HA 0.502 5.051 4.550 -0.002 0.000 0.312 863 Y C -0.720 175.172 175.900 -0.013 0.000 1.205 863 Y CA -1.014 57.072 58.100 -0.024 0.000 1.583 863 Y CB -0.407 38.034 38.460 -0.033 0.000 1.301 863 Y HN -0.100 nan 8.280 nan 0.000 0.376 864 A N 0.000 122.913 122.820 0.156 0.000 2.254 864 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 864 A CA 0.000 52.100 52.037 0.106 0.000 0.836 864 A CB 0.000 19.039 19.000 0.066 0.000 0.831 864 A HN 0.000 nan 8.150 nan 0.000 0.486