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 3bbt_1_D DATA FIRST_RESID 684 DATA SEQUENCE QLRILKETEL KRVKVLGSGA FGTVYKGIWV PEXXTVKIPV AIKILNEXXX DATA SEQUENCE PKANVEFMDE ALIMASMDHP HLVRLLGVCL SPTIQLVTQL MPHGCLLEYV DATA SEQUENCE HEHKDNIGSQ LLLNWCVQIA KGMMYLEERR LVHRDLAARN VLVKSPNHVK DATA SEQUENCE ITDFGLARXX XXXXXXXXXX XXXXPIKWMA LECIHYRKFT HQSDVWSYGV DATA SEQUENCE TIWELMTFGG KPYDGIPTRE IPDLLEKGER LPQPPICTID VYMVMVKCWM DATA SEQUENCE IDADSRPKFK ELAAEFSRMA RDPQRYLVIQ 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 684 Q HA 0.000 nan 4.340 nan 0.000 0.214 684 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 684 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 684 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 685 L N 0.586 121.793 121.223 -0.027 0.000 2.776 685 L HA 0.474 4.813 4.340 -0.001 0.000 0.165 685 L C -0.158 176.687 176.870 -0.041 0.000 1.145 685 L CA -0.108 54.706 54.840 -0.045 0.000 1.230 685 L CB 0.431 42.456 42.059 -0.058 0.000 2.044 685 L HN 0.531 nan 8.230 nan 0.000 0.484 686 R N -0.031 120.433 120.500 -0.060 0.000 2.563 686 R HA 0.362 4.701 4.340 -0.001 0.000 0.262 686 R C -1.665 174.599 176.300 -0.061 0.000 1.128 686 R CA -0.651 55.416 56.100 -0.056 0.000 0.969 686 R CB 1.417 31.657 30.300 -0.100 0.000 1.251 686 R HN 0.246 nan 8.270 nan 0.000 0.442 687 I N 5.715 126.273 120.570 -0.021 0.000 2.297 687 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 687 I C -0.025 176.088 176.117 -0.007 0.000 1.033 687 I CA -0.272 61.022 61.300 -0.010 0.000 1.253 687 I CB 0.719 38.727 38.000 0.013 0.000 1.396 687 I HN 0.451 nan 8.210 nan 0.000 0.476 688 L N 6.510 127.707 121.223 -0.043 0.000 2.322 688 L HA 0.469 4.809 4.340 -0.001 0.000 0.279 688 L C 0.545 177.419 176.870 0.006 0.000 1.036 688 L CA -0.883 53.937 54.840 -0.032 0.000 0.807 688 L CB 1.328 43.277 42.059 -0.184 0.000 1.226 688 L HN 0.462 nan 8.230 nan 0.000 0.433 689 K N 1.081 121.513 120.400 0.053 0.000 2.107 689 K HA 0.129 4.449 4.320 -0.001 0.000 0.251 689 K C 0.692 177.311 176.600 0.032 0.000 1.012 689 K CA -0.515 55.797 56.287 0.042 0.000 0.920 689 K CB 1.530 34.064 32.500 0.056 0.000 1.033 689 K HN 0.561 nan 8.250 nan 0.000 0.478 690 E N 0.693 120.901 120.200 0.013 0.000 2.047 690 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 690 E C 1.406 178.014 176.600 0.014 0.000 0.987 690 E CA 1.767 58.167 56.400 0.000 0.000 0.799 690 E CB 0.113 29.805 29.700 -0.014 0.000 0.752 690 E HN 0.755 nan 8.360 nan 0.000 0.449 691 T N -1.574 112.993 114.554 0.021 0.000 2.977 691 T HA -0.117 4.233 4.350 -0.001 0.000 0.271 691 T C 1.617 176.347 174.700 0.050 0.000 1.105 691 T CA 1.202 63.318 62.100 0.026 0.000 1.116 691 T CB -0.061 68.819 68.868 0.020 0.000 0.878 691 T HN 0.181 nan 8.240 nan 0.000 0.509 692 E N -0.056 120.195 120.200 0.085 0.000 2.299 692 E HA 0.200 4.550 4.350 -0.001 0.000 0.193 692 E C 0.019 176.751 176.600 0.221 0.000 0.998 692 E CA 0.129 56.626 56.400 0.160 0.000 0.851 692 E CB 0.105 29.945 29.700 0.234 0.000 0.795 692 E HN 0.537 nan 8.360 nan 0.000 0.492 693 L N 0.679 121.985 121.223 0.139 0.000 2.342 693 L HA 0.475 4.815 4.340 -0.001 0.000 0.271 693 L C -0.548 176.353 176.870 0.051 0.000 1.008 693 L CA -0.730 54.182 54.840 0.120 0.000 0.818 693 L CB 1.994 44.086 42.059 0.055 0.000 1.296 693 L HN -0.250 nan 8.230 nan 0.000 0.427 694 K N 2.563 122.991 120.400 0.046 0.000 2.541 694 K HA 0.455 4.775 4.320 -0.001 0.000 0.250 694 K C -1.181 175.421 176.600 0.003 0.000 0.950 694 K CA -0.808 55.485 56.287 0.011 0.000 0.805 694 K CB 2.427 34.939 32.500 0.020 0.000 1.166 694 K HN 0.493 nan 8.250 nan 0.000 0.430 695 R N 1.819 122.292 120.500 -0.045 0.000 2.340 695 R HA 0.136 4.475 4.340 -0.001 0.000 0.300 695 R C 0.979 177.296 176.300 0.027 0.000 1.069 695 R CA -0.294 55.781 56.100 -0.042 0.000 0.984 695 R CB 0.821 30.976 30.300 -0.242 0.000 1.003 695 R HN 0.348 nan 8.270 nan 0.000 0.459 696 V N 2.461 122.423 119.914 0.080 0.000 2.326 696 V HA 0.057 4.176 4.120 -0.001 0.000 0.237 696 V C 0.666 176.823 176.094 0.106 0.000 1.044 696 V CA 1.030 63.376 62.300 0.077 0.000 1.035 696 V CB -0.135 31.727 31.823 0.065 0.000 0.675 696 V HN 0.634 nan 8.190 nan 0.000 0.470 697 K N -1.245 119.238 120.400 0.139 0.000 2.555 697 K HA 0.531 4.851 4.320 -0.001 0.000 0.279 697 K C -1.637 175.025 176.600 0.103 0.000 0.986 697 K CA -0.633 55.728 56.287 0.124 0.000 0.880 697 K CB 2.618 35.155 32.500 0.061 0.000 1.474 697 K HN -0.017 nan 8.250 nan 0.000 0.433 698 V N 4.363 124.275 119.914 -0.003 0.000 2.555 698 V HA 0.100 4.220 4.120 -0.001 0.000 0.286 698 V C 1.035 177.056 176.094 -0.121 0.000 1.044 698 V CA 0.113 62.294 62.300 -0.199 0.000 1.026 698 V CB 0.899 32.575 31.823 -0.244 0.000 0.981 698 V HN 0.691 nan 8.190 nan 0.000 0.480 699 L N 3.567 124.707 121.223 -0.140 0.000 2.425 699 L HA 0.527 4.866 4.340 -0.001 0.000 0.215 699 L C 1.004 177.826 176.870 -0.080 0.000 1.065 699 L CA 0.804 55.600 54.840 -0.074 0.000 0.842 699 L CB 0.274 42.308 42.059 -0.042 0.000 1.033 699 L HN 0.840 nan 8.230 nan 0.000 0.474 700 G N -0.596 108.129 108.800 -0.126 0.000 2.442 700 G HA2 0.337 4.297 3.960 -0.001 0.000 0.296 700 G HA3 0.337 4.297 3.960 -0.001 0.000 0.296 700 G C -1.326 173.498 174.900 -0.126 0.000 1.564 700 G CA -0.254 44.786 45.100 -0.099 0.000 0.828 700 G HN -0.105 nan 8.290 nan 0.000 0.571 701 S N 0.469 116.112 115.700 -0.096 0.000 2.622 701 S HA 0.735 5.204 4.470 -0.001 0.000 0.283 701 S C 0.696 175.267 174.600 -0.049 0.000 1.197 701 S CA 0.064 58.213 58.200 -0.084 0.000 1.146 701 S CB 1.152 64.299 63.200 -0.089 0.000 1.007 701 S HN 1.516 nan 8.310 nan 0.000 0.478 702 G N 1.542 110.327 108.800 -0.025 0.000 2.553 702 G HA2 0.529 4.488 3.960 -0.001 0.000 0.278 702 G HA3 0.529 4.488 3.960 -0.001 0.000 0.278 702 G C 1.053 175.924 174.900 -0.048 0.000 1.349 702 G CA -0.475 44.618 45.100 -0.012 0.000 1.037 702 G HN 1.015 nan 8.290 nan 0.000 0.508 703 A N -1.183 121.560 122.820 -0.129 0.000 1.969 703 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 703 A C 1.954 179.330 177.584 -0.348 0.000 1.169 703 A CA 1.207 53.064 52.037 -0.300 0.000 0.635 703 A CB -0.361 18.344 19.000 -0.492 0.000 0.810 703 A HN 0.488 nan 8.150 nan 0.000 0.445 704 F N -0.913 119.017 119.950 -0.034 0.000 2.473 704 F HA 0.379 4.905 4.527 -0.001 0.000 0.294 704 F C 1.551 177.337 175.800 -0.024 0.000 1.103 704 F CA 0.776 58.758 58.000 -0.031 0.000 1.442 704 F CB 0.085 39.063 39.000 -0.037 0.000 1.097 704 F HN 0.421 nan 8.300 nan 0.000 0.547 705 G N -1.006 107.874 108.800 0.134 0.000 2.348 705 G HA2 0.363 4.322 3.960 -0.001 0.000 0.296 705 G HA3 0.363 4.322 3.960 -0.001 0.000 0.296 705 G C -1.467 173.454 174.900 0.036 0.000 1.258 705 G CA -0.800 44.346 45.100 0.076 0.000 0.868 705 G HN -0.203 nan 8.290 nan 0.000 0.488 706 T N 0.228 114.803 114.554 0.034 0.000 2.824 706 T HA 0.595 4.944 4.350 -0.001 0.000 0.280 706 T C -0.336 174.329 174.700 -0.059 0.000 0.995 706 T CA -0.363 61.696 62.100 -0.068 0.000 1.009 706 T CB 1.853 70.643 68.868 -0.130 0.000 0.955 706 T HN 0.571 nan 8.240 nan 0.000 0.452 707 V N 3.799 123.617 119.914 -0.159 0.000 2.370 707 V HA 0.406 4.525 4.120 -0.001 0.000 0.283 707 V C -1.043 174.937 176.094 -0.190 0.000 1.023 707 V CA -0.803 61.450 62.300 -0.079 0.000 0.857 707 V CB 0.243 32.036 31.823 -0.050 0.000 0.985 707 V HN 0.777 nan 8.190 nan 0.000 0.443 708 Y N 2.666 122.963 120.300 -0.005 0.000 2.420 708 Y HA 0.460 5.009 4.550 -0.001 0.000 0.334 708 Y C 0.453 176.354 175.900 0.001 0.000 1.094 708 Y CA -0.826 57.274 58.100 -0.000 0.000 1.126 708 Y CB 1.483 39.944 38.460 0.001 0.000 1.217 708 Y HN 0.466 nan 8.280 nan 0.000 0.462 709 K N 1.404 121.898 120.400 0.157 0.000 2.322 709 K HA 0.564 4.883 4.320 -0.001 0.000 0.283 709 K C -0.202 176.470 176.600 0.122 0.000 1.042 709 K CA -0.063 56.288 56.287 0.106 0.000 0.958 709 K CB 0.281 32.824 32.500 0.071 0.000 0.984 709 K HN 0.945 nan 8.250 nan 0.000 0.473 710 G N 3.205 112.060 108.800 0.092 0.000 2.694 710 G HA2 0.593 4.552 3.960 -0.001 0.000 0.290 710 G HA3 0.593 4.552 3.960 -0.001 0.000 0.290 710 G C -1.336 173.617 174.900 0.088 0.000 1.386 710 G CA -0.846 44.303 45.100 0.082 0.000 0.872 710 G HN 0.571 nan 8.290 nan 0.000 0.475 711 I N 0.267 120.892 120.570 0.093 0.000 2.436 711 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 711 I C -1.194 175.033 176.117 0.183 0.000 1.010 711 I CA -0.606 60.761 61.300 0.111 0.000 1.098 711 I CB 2.209 40.247 38.000 0.063 0.000 1.266 711 I HN 0.536 nan 8.210 nan 0.000 0.434 712 W N 7.878 129.176 121.300 -0.004 0.000 2.478 712 W HA 0.651 5.311 4.660 -0.001 0.000 0.318 712 W C -1.430 175.086 176.519 -0.005 0.000 1.062 712 W CA -0.988 56.353 57.345 -0.005 0.000 1.210 712 W CB 1.306 30.763 29.460 -0.004 0.000 1.325 712 W HN 0.110 nan 8.180 nan 0.000 0.496 713 V N 8.898 128.677 119.914 -0.224 0.000 2.327 713 V HA 0.260 4.380 4.120 -0.001 0.000 0.272 713 V C -1.971 173.854 176.094 -0.448 0.000 1.019 713 V CA -1.862 60.225 62.300 -0.356 0.000 0.814 713 V CB 0.620 32.368 31.823 -0.125 0.000 1.040 713 V HN 0.440 nan 8.190 nan 0.000 0.440 714 P HA 0.153 nan 4.420 nan 0.000 0.268 714 P C 0.289 177.470 177.300 -0.197 0.000 1.208 714 P CA 0.024 62.845 63.100 -0.465 0.000 0.777 714 P CB 0.838 32.164 31.700 -0.623 0.000 0.875 719 V N 0.623 120.442 119.914 -0.158 0.000 2.881 719 V HA 0.881 5.001 4.120 -0.001 0.000 0.316 719 V C -1.249 174.725 176.094 -0.200 0.000 1.070 719 V CA -0.817 61.388 62.300 -0.158 0.000 0.976 719 V CB 1.935 33.662 31.823 -0.160 0.000 1.038 719 V HN 0.255 nan 8.190 nan 0.000 0.446 720 K N 3.895 124.212 120.400 -0.137 0.000 2.578 720 K HA 0.644 4.963 4.320 -0.001 0.000 0.250 720 K C -1.527 175.045 176.600 -0.047 0.000 0.955 720 K CA -0.414 55.808 56.287 -0.109 0.000 0.825 720 K CB 2.222 34.684 32.500 -0.064 0.000 1.151 720 K HN 0.682 nan 8.250 nan 0.000 0.432 721 I N 4.264 124.831 120.570 -0.005 0.000 2.433 721 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 721 I C -2.294 173.899 176.117 0.126 0.000 1.001 721 I CA -2.630 58.715 61.300 0.074 0.000 1.119 721 I CB 2.161 40.252 38.000 0.153 0.000 1.289 721 I HN 0.240 nan 8.210 nan 0.000 0.438 722 P HA 0.116 nan 4.420 nan 0.000 0.269 722 P C -0.779 176.578 177.300 0.094 0.000 1.252 722 P CA 0.089 63.237 63.100 0.079 0.000 0.780 722 P CB 0.468 32.197 31.700 0.047 0.000 0.829 723 V N 0.977 120.949 119.914 0.097 0.000 3.040 723 V HA 0.900 5.020 4.120 -0.001 0.000 0.312 723 V C -0.325 175.800 176.094 0.052 0.000 1.115 723 V CA -1.643 60.704 62.300 0.077 0.000 0.998 723 V CB 1.924 33.804 31.823 0.094 0.000 1.042 723 V HN 0.481 nan 8.190 nan 0.000 0.433 724 A N 3.005 125.840 122.820 0.026 0.000 2.292 724 A HA 0.894 5.214 4.320 -0.001 0.000 0.319 724 A C -0.619 176.980 177.584 0.025 0.000 1.206 724 A CA -0.558 51.498 52.037 0.031 0.000 0.835 724 A CB 0.474 19.481 19.000 0.011 0.000 1.164 724 A HN 0.845 nan 8.150 nan 0.000 0.505 725 I N 2.376 122.989 120.570 0.071 0.000 2.354 725 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 725 I C 0.248 176.442 176.117 0.129 0.000 1.007 725 I CA -0.183 61.158 61.300 0.068 0.000 1.167 725 I CB 1.614 39.644 38.000 0.050 0.000 1.320 725 I HN 0.624 nan 8.210 nan 0.000 0.458 726 K N 7.986 128.424 120.400 0.064 0.000 2.266 726 K HA 0.481 4.801 4.320 -0.001 0.000 0.274 726 K C -0.580 176.066 176.600 0.077 0.000 1.090 726 K CA -0.486 55.844 56.287 0.072 0.000 0.925 726 K CB 0.564 33.069 32.500 0.010 0.000 1.225 726 K HN 0.575 nan 8.250 nan 0.000 0.458 727 I N 5.748 126.403 120.570 0.142 0.000 2.396 727 I HA 0.095 4.264 4.170 -0.001 0.000 0.289 727 I C 0.213 176.379 176.117 0.081 0.000 1.056 727 I CA -0.428 60.932 61.300 0.101 0.000 1.365 727 I CB 0.630 38.714 38.000 0.139 0.000 1.407 727 I HN 0.463 nan 8.210 nan 0.000 0.509 728 L N 7.396 128.645 121.223 0.044 0.000 2.357 728 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 728 L C -0.006 176.886 176.870 0.035 0.000 1.080 728 L CA -0.267 54.603 54.840 0.049 0.000 0.803 728 L CB 0.909 42.987 42.059 0.033 0.000 1.174 728 L HN 0.631 nan 8.230 nan 0.000 0.443 729 N N 1.101 119.831 118.700 0.050 0.000 2.906 729 N HA 0.522 5.261 4.740 -0.001 0.000 0.327 729 N C -1.164 174.360 175.510 0.023 0.000 1.344 729 N CA -0.691 52.375 53.050 0.027 0.000 0.823 729 N CB 1.022 39.522 38.487 0.023 0.000 1.351 729 N HN 0.435 nan 8.380 nan 0.000 0.604 735 K N 0.084 120.312 120.400 -0.286 0.000 2.400 735 K HA 0.796 5.115 4.320 -0.001 0.000 0.246 735 K C -0.435 175.988 176.600 -0.295 0.000 0.995 735 K CA -0.834 55.300 56.287 -0.255 0.000 0.840 735 K CB 2.338 34.770 32.500 -0.113 0.000 1.293 735 K HN 0.518 nan 8.250 nan 0.000 0.445 736 A N 2.961 125.663 122.820 -0.196 0.000 2.906 736 A HA 0.122 4.442 4.320 -0.001 0.000 0.289 736 A C -0.425 177.169 177.584 0.017 0.000 1.675 736 A CA -0.147 51.840 52.037 -0.084 0.000 1.372 736 A CB -1.251 17.713 19.000 -0.061 0.000 1.091 736 A HN 0.718 nan 8.150 nan 0.000 0.579 737 N N -0.118 118.635 118.700 0.088 0.000 2.831 737 N HA 0.246 4.986 4.740 -0.001 0.000 0.276 737 N C 0.448 176.029 175.510 0.119 0.000 1.416 737 N CA -0.511 52.589 53.050 0.085 0.000 0.799 737 N CB 0.676 39.196 38.487 0.054 0.000 1.554 737 N HN -0.060 nan 8.380 nan 0.000 0.541 738 V N 0.300 120.257 119.914 0.072 0.000 2.392 738 V HA -0.198 3.922 4.120 -0.001 0.000 0.249 738 V C 2.492 178.617 176.094 0.052 0.000 1.059 738 V CA 2.229 64.561 62.300 0.053 0.000 1.051 738 V CB -0.834 31.008 31.823 0.032 0.000 0.658 738 V HN 0.786 nan 8.190 nan 0.000 0.455 739 E N -0.476 119.765 120.200 0.068 0.000 2.047 739 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 739 E C 2.092 178.738 176.600 0.077 0.000 0.987 739 E CA 1.530 57.967 56.400 0.061 0.000 0.799 739 E CB -0.157 29.582 29.700 0.065 0.000 0.752 739 E HN 0.601 nan 8.360 nan 0.000 0.449 740 F N 0.771 120.713 119.950 -0.014 0.000 2.146 740 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 740 F C 2.142 177.929 175.800 -0.022 0.000 1.096 740 F CA 1.190 59.178 58.000 -0.020 0.000 1.275 740 F CB -0.100 38.887 39.000 -0.022 0.000 1.008 740 F HN 0.022 nan 8.300 nan 0.000 0.480 741 M N 0.475 120.039 119.600 -0.060 0.000 2.149 741 M HA -0.224 4.256 4.480 -0.001 0.000 0.261 741 M C 1.742 177.928 176.300 -0.191 0.000 1.064 741 M CA 1.584 56.792 55.300 -0.152 0.000 1.102 741 M CB -1.311 31.293 32.600 0.007 0.000 1.369 741 M HN 0.156 nan 8.290 nan 0.000 0.408 742 D N 0.199 120.528 120.400 -0.118 0.000 2.123 742 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 742 D C 2.051 178.268 176.300 -0.139 0.000 0.992 742 D CA 1.064 55.006 54.000 -0.096 0.000 0.833 742 D CB -0.129 40.642 40.800 -0.049 0.000 0.954 742 D HN 0.321 nan 8.370 nan 0.000 0.455 743 E N 0.547 120.630 120.200 -0.196 0.000 2.072 743 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 743 E C 2.134 178.570 176.600 -0.274 0.000 0.985 743 E CA 0.823 57.100 56.400 -0.204 0.000 0.801 743 E CB -0.362 29.222 29.700 -0.193 0.000 0.750 743 E HN 0.215 nan 8.360 nan 0.000 0.452 744 A N 1.216 123.751 122.820 -0.476 0.000 1.933 744 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 744 A C 2.384 179.831 177.584 -0.228 0.000 1.175 744 A CA 1.050 52.823 52.037 -0.439 0.000 0.628 744 A CB -0.676 17.928 19.000 -0.660 0.000 0.814 744 A HN 0.163 nan 8.150 nan 0.000 0.444 745 L N -0.147 120.965 121.223 -0.184 0.000 2.056 745 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 745 L C 2.541 179.374 176.870 -0.061 0.000 1.078 745 L CA 1.584 56.363 54.840 -0.101 0.000 0.749 745 L CB -0.497 41.513 42.059 -0.081 0.000 0.901 745 L HN 0.669 nan 8.230 nan 0.000 0.433 746 I N -3.887 116.647 120.570 -0.061 0.000 2.676 746 I HA -0.195 3.974 4.170 -0.001 0.000 0.259 746 I C 2.288 178.415 176.117 0.017 0.000 1.194 746 I CA 0.987 62.275 61.300 -0.021 0.000 1.473 746 I CB -0.254 37.732 38.000 -0.024 0.000 1.096 746 I HN 0.184 nan 8.210 nan 0.000 0.443 747 M N 1.664 121.264 119.600 0.000 0.000 2.288 747 M HA 0.085 4.565 4.480 -0.001 0.000 0.266 747 M C 2.512 178.854 176.300 0.070 0.000 1.072 747 M CA 1.460 56.802 55.300 0.070 0.000 1.132 747 M CB -0.776 31.808 32.600 -0.026 0.000 1.386 747 M HN 0.468 nan 8.290 nan 0.000 0.432 748 A N 0.436 123.257 122.820 0.001 0.000 2.119 748 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 748 A C 2.221 179.821 177.584 0.027 0.000 1.153 748 A CA 1.603 53.640 52.037 -0.001 0.000 0.692 748 A CB -0.571 18.407 19.000 -0.037 0.000 0.799 748 A HN 0.565 nan 8.150 nan 0.000 0.458 749 S N -1.169 114.556 115.700 0.041 0.000 2.575 749 S HA 0.194 4.664 4.470 -0.001 0.000 0.215 749 S C 0.738 175.408 174.600 0.117 0.000 0.966 749 S CA -0.187 58.049 58.200 0.059 0.000 0.911 749 S CB -0.298 62.927 63.200 0.041 0.000 0.780 749 S HN 0.273 nan 8.310 nan 0.000 0.514 750 M N 3.763 123.446 119.600 0.138 0.000 2.685 750 M HA 0.289 4.768 4.480 -0.001 0.000 0.316 750 M C -0.552 175.780 176.300 0.053 0.000 1.523 750 M CA 0.270 55.683 55.300 0.188 0.000 1.472 750 M CB -0.865 31.821 32.600 0.144 0.000 1.525 750 M HN 0.188 nan 8.290 nan 0.000 0.471 751 D N 3.026 123.423 120.400 -0.006 0.000 2.460 751 D HA 0.362 5.002 4.640 -0.001 0.000 0.232 751 D C -1.254 174.764 176.300 -0.471 0.000 1.079 751 D CA 0.007 53.918 54.000 -0.148 0.000 0.864 751 D CB 0.446 41.235 40.800 -0.018 0.000 1.048 751 D HN 0.600 nan 8.370 nan 0.000 0.523 752 H N 2.081 120.817 119.070 -0.557 0.000 3.085 752 H HA 0.322 4.878 4.556 -0.001 0.000 0.356 752 H C -2.177 172.956 175.328 -0.325 0.000 1.178 752 H CA -1.330 54.365 56.048 -0.588 0.000 1.214 752 H CB 2.014 31.217 29.762 -0.933 0.000 1.881 752 H HN 0.072 nan 8.280 nan 0.000 0.538 753 P HA -0.159 nan 4.420 nan 0.000 0.220 753 P C 0.141 177.168 177.300 -0.454 0.000 1.144 753 P CA 1.480 64.223 63.100 -0.594 0.000 0.800 753 P CB 0.199 31.357 31.700 -0.904 0.000 0.772 754 H N -2.399 116.745 119.070 0.123 0.000 2.512 754 H HA 0.334 4.889 4.556 -0.001 0.000 0.276 754 H C 0.367 175.778 175.328 0.138 0.000 1.126 754 H CA -0.209 55.957 56.048 0.196 0.000 1.060 754 H CB 0.389 30.300 29.762 0.247 0.000 1.646 754 H HN 0.166 nan 8.280 nan 0.000 0.571 755 L N 1.179 122.485 121.223 0.140 0.000 2.346 755 L HA 0.366 4.705 4.340 -0.001 0.000 0.276 755 L C 0.100 177.033 176.870 0.105 0.000 1.006 755 L CA -1.060 53.839 54.840 0.098 0.000 0.817 755 L CB 2.993 45.012 42.059 -0.068 0.000 1.272 755 L HN -0.173 nan 8.230 nan 0.000 0.421 756 V N 3.506 123.526 119.914 0.177 0.000 2.508 756 V HA 0.222 4.341 4.120 -0.001 0.000 0.281 756 V C 0.459 176.633 176.094 0.135 0.000 1.041 756 V CA -0.159 62.196 62.300 0.091 0.000 1.016 756 V CB 1.220 33.062 31.823 0.031 0.000 0.984 756 V HN 0.665 nan 8.190 nan 0.000 0.478 757 R N 3.619 124.156 120.500 0.062 0.000 2.486 757 R HA 0.458 4.797 4.340 -0.001 0.000 0.286 757 R C -0.701 175.597 176.300 -0.003 0.000 0.999 757 R CA -0.959 55.177 56.100 0.060 0.000 0.993 757 R CB 1.146 31.462 30.300 0.026 0.000 1.084 757 R HN 0.565 nan 8.270 nan 0.000 0.487 758 L N 5.693 126.905 121.223 -0.018 0.000 2.385 758 L HA 0.092 4.432 4.340 -0.001 0.000 0.281 758 L C 0.576 177.399 176.870 -0.078 0.000 1.106 758 L CA 0.540 55.337 54.840 -0.072 0.000 0.856 758 L CB 0.596 42.601 42.059 -0.090 0.000 1.186 758 L HN 0.797 nan 8.230 nan 0.000 0.453 759 L N 4.377 125.533 121.223 -0.111 0.000 2.049 759 L HA 0.258 4.597 4.340 -0.001 0.000 0.203 759 L C 1.168 177.923 176.870 -0.192 0.000 1.074 759 L CA 0.867 55.619 54.840 -0.146 0.000 0.749 759 L CB -0.558 41.382 42.059 -0.200 0.000 0.907 759 L HN 0.793 nan 8.230 nan 0.000 0.439 760 G N -1.494 107.171 108.800 -0.225 0.000 2.649 760 G HA2 0.539 4.498 3.960 -0.001 0.000 0.290 760 G HA3 0.539 4.498 3.960 -0.001 0.000 0.290 760 G C -2.006 172.799 174.900 -0.159 0.000 1.426 760 G CA -0.333 44.634 45.100 -0.221 0.000 0.794 760 G HN -0.252 nan 8.290 nan 0.000 0.483 761 V N -0.435 119.415 119.914 -0.106 0.000 2.686 761 V HA 0.506 4.626 4.120 -0.001 0.000 0.306 761 V C -0.488 175.589 176.094 -0.029 0.000 1.065 761 V CA -0.841 61.442 62.300 -0.029 0.000 0.894 761 V CB 1.489 33.356 31.823 0.073 0.000 1.004 761 V HN 0.994 nan 8.190 nan 0.000 0.424 762 C N 5.866 125.147 119.300 -0.033 0.000 2.341 762 C HA 0.554 5.013 4.460 -0.001 0.000 0.338 762 C C 1.047 176.024 174.990 -0.022 0.000 1.257 762 C CA -0.413 58.586 59.018 -0.031 0.000 1.883 762 C CB 0.581 28.292 27.740 -0.048 0.000 2.334 762 C HN 0.832 nan 8.230 nan 0.000 0.524 763 L N 4.397 125.607 121.223 -0.022 0.000 2.693 763 L HA 0.260 4.599 4.340 -0.001 0.000 0.235 763 L C 1.024 177.860 176.870 -0.057 0.000 1.127 763 L CA 0.683 55.498 54.840 -0.041 0.000 0.914 763 L CB -1.072 40.976 42.059 -0.017 0.000 1.193 763 L HN 0.892 nan 8.230 nan 0.000 0.502 764 S N -1.948 113.725 115.700 -0.045 0.000 2.540 764 S HA 0.610 5.080 4.470 -0.001 0.000 0.275 764 S C -2.326 172.246 174.600 -0.047 0.000 1.123 764 S CA -0.925 57.248 58.200 -0.045 0.000 0.907 764 S CB 2.566 65.746 63.200 -0.032 0.000 1.081 764 S HN -0.199 nan 8.310 nan 0.000 0.476 765 P HA 0.189 nan 4.420 nan 0.000 0.227 765 P C 0.117 177.384 177.300 -0.055 0.000 1.161 765 P CA 0.788 63.861 63.100 -0.046 0.000 0.788 765 P CB 0.059 31.734 31.700 -0.041 0.000 0.822 766 T N -1.006 113.510 114.554 -0.062 0.000 2.841 766 T HA 0.433 4.783 4.350 -0.001 0.000 0.296 766 T C -0.127 174.516 174.700 -0.093 0.000 1.166 766 T CA -0.693 61.359 62.100 -0.080 0.000 1.007 766 T CB 1.248 70.079 68.868 -0.060 0.000 1.253 766 T HN -0.244 nan 8.240 nan 0.000 0.511 767 I N 2.036 122.521 120.570 -0.142 0.000 2.668 767 I HA 0.056 4.226 4.170 -0.001 0.000 0.285 767 I C 0.389 176.471 176.117 -0.058 0.000 1.168 767 I CA 0.621 61.832 61.300 -0.149 0.000 1.424 767 I CB 0.276 38.072 38.000 -0.342 0.000 1.377 767 I HN 0.390 nan 8.210 nan 0.000 0.560 768 Q N 6.282 126.065 119.800 -0.027 0.000 2.327 768 Q HA 0.428 4.768 4.340 -0.001 0.000 0.270 768 Q C -1.332 174.664 176.000 -0.007 0.000 1.022 768 Q CA -1.017 54.778 55.803 -0.015 0.000 0.773 768 Q CB 2.253 30.969 28.738 -0.036 0.000 1.251 768 Q HN 0.394 nan 8.270 nan 0.000 0.457 769 L N 2.754 123.975 121.223 -0.004 0.000 2.331 769 L HA 0.331 4.671 4.340 -0.001 0.000 0.278 769 L C -0.541 176.292 176.870 -0.062 0.000 1.106 769 L CA -0.042 54.779 54.840 -0.031 0.000 0.824 769 L CB 1.379 43.410 42.059 -0.047 0.000 1.142 769 L HN 0.371 nan 8.230 nan 0.000 0.443 770 V N 2.268 122.122 119.914 -0.101 0.000 2.483 770 V HA 0.731 4.851 4.120 -0.001 0.000 0.297 770 V C -0.024 175.989 176.094 -0.136 0.000 1.027 770 V CA -0.604 61.618 62.300 -0.131 0.000 0.855 770 V CB 1.814 33.506 31.823 -0.218 0.000 0.995 770 V HN 0.901 nan 8.190 nan 0.000 0.424 771 T N 1.008 115.505 114.554 -0.096 0.000 2.906 771 T HA 0.581 4.931 4.350 -0.001 0.000 0.295 771 T C -0.564 174.112 174.700 -0.040 0.000 1.075 771 T CA -0.773 61.281 62.100 -0.075 0.000 1.005 771 T CB 1.900 70.727 68.868 -0.068 0.000 1.136 771 T HN 0.585 nan 8.240 nan 0.000 0.498 772 Q N 0.617 120.405 119.800 -0.019 0.000 2.361 772 Q HA 0.290 4.630 4.340 -0.001 0.000 0.276 772 Q C -0.600 175.403 176.000 0.005 0.000 1.022 772 Q CA -0.634 55.178 55.803 0.014 0.000 0.898 772 Q CB 0.449 29.202 28.738 0.025 0.000 1.246 772 Q HN 0.662 nan 8.270 nan 0.000 0.410 773 L N 4.488 125.723 121.223 0.019 0.000 2.418 773 L HA 0.119 4.459 4.340 -0.001 0.000 0.274 773 L C -0.656 176.210 176.870 -0.007 0.000 1.135 773 L CA 0.452 55.297 54.840 0.009 0.000 0.870 773 L CB 0.604 42.674 42.059 0.019 0.000 1.154 773 L HN 0.687 nan 8.230 nan 0.000 0.462 774 M N 7.706 127.296 119.600 -0.017 0.000 2.105 774 M HA 0.268 4.748 4.480 -0.001 0.000 0.350 774 M C -1.468 174.810 176.300 -0.036 0.000 1.308 774 M CA -2.185 53.099 55.300 -0.026 0.000 1.108 774 M CB 0.589 33.170 32.600 -0.032 0.000 1.622 774 M HN 0.381 nan 8.290 nan 0.000 0.468 775 P HA -0.063 nan 4.420 nan 0.000 0.220 775 P C 0.850 178.014 177.300 -0.226 0.000 1.152 775 P CA 1.337 64.318 63.100 -0.198 0.000 0.812 775 P CB 0.159 31.655 31.700 -0.340 0.000 0.792 776 H N -1.366 117.750 119.070 0.076 0.000 2.551 776 H HA 0.305 4.861 4.556 -0.001 0.000 0.271 776 H C 1.406 176.825 175.328 0.151 0.000 0.984 776 H CA 0.857 57.005 56.048 0.167 0.000 1.164 776 H CB -0.059 29.811 29.762 0.180 0.000 1.437 776 H HN 0.102 nan 8.280 nan 0.000 0.550 777 G N 0.942 109.819 108.800 0.129 0.000 2.642 777 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.231 777 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.231 777 G C 0.389 175.315 174.900 0.043 0.000 1.338 777 G CA -0.349 44.800 45.100 0.082 0.000 0.883 777 G HN 0.630 nan 8.290 nan 0.000 0.570 778 C N -1.060 118.260 119.300 0.032 0.000 2.652 778 C HA 0.646 5.105 4.460 -0.001 0.000 0.412 778 C C 2.106 177.089 174.990 -0.011 0.000 1.294 778 C CA -0.059 58.953 59.018 -0.010 0.000 2.127 778 C CB 0.587 28.325 27.740 -0.004 0.000 2.691 778 C HN 1.188 nan 8.230 nan 0.000 0.615 779 L N 2.022 123.179 121.223 -0.110 0.000 2.265 779 L HA -0.034 4.306 4.340 -0.001 0.000 0.215 779 L C 2.128 178.964 176.870 -0.057 0.000 1.117 779 L CA 1.279 56.006 54.840 -0.189 0.000 0.782 779 L CB -1.048 40.792 42.059 -0.365 0.000 0.914 779 L HN 0.952 nan 8.230 nan 0.000 0.441 780 L N -0.987 120.220 121.223 -0.027 0.000 2.017 780 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 780 L C 2.402 179.262 176.870 -0.017 0.000 1.073 780 L CA 1.481 56.301 54.840 -0.033 0.000 0.745 780 L CB -0.285 41.785 42.059 0.017 0.000 0.894 780 L HN 0.276 nan 8.230 nan 0.000 0.432 781 E N -1.142 119.130 120.200 0.119 0.000 2.158 781 E HA -0.228 4.122 4.350 -0.001 0.000 0.191 781 E C 1.900 178.606 176.600 0.176 0.000 0.982 781 E CA 1.026 57.554 56.400 0.212 0.000 0.823 781 E CB -0.352 29.445 29.700 0.161 0.000 0.766 781 E HN 0.596 nan 8.360 nan 0.000 0.468 782 Y N 2.092 122.425 120.300 0.054 0.000 2.163 782 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 782 Y C 2.416 178.417 175.900 0.167 0.000 1.136 782 Y CA 1.840 60.007 58.100 0.113 0.000 1.147 782 Y CB -0.075 38.431 38.460 0.077 0.000 0.987 782 Y HN -0.050 nan 8.280 nan 0.000 0.509 783 V N -2.422 117.679 119.914 0.312 0.000 2.626 783 V HA -0.246 3.874 4.120 -0.001 0.000 0.252 783 V C 1.863 178.100 176.094 0.238 0.000 1.067 783 V CA 2.233 64.729 62.300 0.327 0.000 1.081 783 V CB -1.192 30.796 31.823 0.275 0.000 0.686 783 V HN 0.481 nan 8.190 nan 0.000 0.468 784 H N 0.379 119.523 119.070 0.124 0.000 2.321 784 H HA -0.125 4.430 4.556 -0.001 0.000 0.300 784 H C 2.494 177.787 175.328 -0.059 0.000 1.087 784 H CA 2.069 58.147 56.048 0.050 0.000 1.319 784 H CB 0.220 29.999 29.762 0.029 0.000 1.379 784 H HN 0.542 nan 8.280 nan 0.000 0.501 785 E N -0.051 120.112 120.200 -0.062 0.000 2.076 785 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 785 E C 0.575 176.931 176.600 -0.407 0.000 0.979 785 E CA 0.610 56.807 56.400 -0.338 0.000 0.807 785 E CB 0.350 29.677 29.700 -0.623 0.000 0.761 785 E HN 0.600 nan 8.360 nan 0.000 0.454 786 H N 0.075 119.083 119.070 -0.104 0.000 2.550 786 H HA 0.189 4.744 4.556 -0.001 0.000 0.304 786 H C 0.944 176.267 175.328 -0.008 0.000 1.086 786 H CA -0.075 55.911 56.048 -0.103 0.000 1.089 786 H CB 0.368 29.986 29.762 -0.239 0.000 1.528 786 H HN 0.119 nan 8.280 nan 0.000 0.539 787 K N 0.646 121.063 120.400 0.030 0.000 2.052 787 K HA -0.188 4.132 4.320 -0.001 0.000 0.215 787 K C 1.011 177.484 176.600 -0.212 0.000 1.053 787 K CA 2.005 58.199 56.287 -0.156 0.000 0.934 787 K CB 0.154 32.480 32.500 -0.289 0.000 0.717 787 K HN 0.290 nan 8.250 nan 0.000 0.450 788 D N 0.076 120.406 120.400 -0.116 0.000 2.317 788 D HA -0.061 4.578 4.640 -0.001 0.000 0.211 788 D C 0.667 176.955 176.300 -0.020 0.000 0.966 788 D CA 0.752 54.697 54.000 -0.092 0.000 0.876 788 D CB -0.078 40.682 40.800 -0.066 0.000 0.927 788 D HN 0.199 nan 8.370 nan 0.000 0.519 789 N N 0.324 119.045 118.700 0.035 0.000 2.328 789 N HA 0.198 4.937 4.740 -0.001 0.000 0.247 789 N C -0.254 175.306 175.510 0.085 0.000 1.165 789 N CA -0.040 53.040 53.050 0.050 0.000 0.873 789 N CB 1.440 39.951 38.487 0.041 0.000 1.125 789 N HN 0.198 nan 8.380 nan 0.000 0.513 790 I N 0.332 120.979 120.570 0.129 0.000 2.410 790 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 790 I C 0.819 177.008 176.117 0.121 0.000 1.009 790 I CA -0.814 60.580 61.300 0.156 0.000 1.111 790 I CB 1.852 40.047 38.000 0.325 0.000 1.262 790 I HN -0.071 nan 8.210 nan 0.000 0.443 791 G N 2.492 111.302 108.800 0.017 0.000 2.568 791 G HA2 0.304 4.263 3.960 -0.001 0.000 0.293 791 G HA3 0.304 4.263 3.960 -0.001 0.000 0.293 791 G C 0.901 175.773 174.900 -0.046 0.000 1.347 791 G CA -0.029 45.075 45.100 0.007 0.000 1.039 791 G HN 0.611 nan 8.290 nan 0.000 0.523 792 S N -1.263 114.420 115.700 -0.028 0.000 2.402 792 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 792 S C 2.055 176.601 174.600 -0.091 0.000 1.021 792 S CA 1.584 59.760 58.200 -0.041 0.000 0.974 792 S CB -0.303 62.904 63.200 0.011 0.000 0.800 792 S HN 0.513 nan 8.310 nan 0.000 0.484 793 Q N 1.763 121.505 119.800 -0.098 0.000 2.002 793 Q HA 0.023 4.363 4.340 -0.001 0.000 0.204 793 Q C 2.051 177.903 176.000 -0.247 0.000 0.988 793 Q CA 1.777 57.509 55.803 -0.119 0.000 0.843 793 Q CB -0.800 27.887 28.738 -0.086 0.000 0.908 793 Q HN 0.621 nan 8.270 nan 0.000 0.420 794 L N -0.359 120.637 121.223 -0.379 0.000 2.012 794 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 794 L C 2.459 178.647 176.870 -1.136 0.000 1.073 794 L CA 1.157 55.523 54.840 -0.790 0.000 0.748 794 L CB -0.530 41.013 42.059 -0.861 0.000 0.891 794 L HN 0.306 nan 8.230 nan 0.000 0.431 795 L N -0.620 120.157 121.223 -0.744 0.000 1.989 795 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 795 L C 2.501 179.220 176.870 -0.252 0.000 1.071 795 L CA 1.483 56.052 54.840 -0.452 0.000 0.749 795 L CB -0.433 41.474 42.059 -0.254 0.000 0.890 795 L HN 0.245 nan 8.230 nan 0.000 0.431 796 L N -0.770 120.343 121.223 -0.183 0.000 2.093 796 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 796 L C 2.361 179.187 176.870 -0.072 0.000 1.085 796 L CA 0.755 55.552 54.840 -0.071 0.000 0.755 796 L CB -0.698 41.379 42.059 0.030 0.000 0.904 796 L HN 0.349 nan 8.230 nan 0.000 0.435 797 N N -0.326 118.290 118.700 -0.140 0.000 2.069 797 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 797 N C 1.559 177.088 175.510 0.032 0.000 1.031 797 N CA 1.364 54.364 53.050 -0.083 0.000 0.852 797 N CB -0.320 38.079 38.487 -0.147 0.000 1.018 797 N HN 0.354 nan 8.380 nan 0.000 0.423 798 W N 1.106 122.364 121.300 -0.070 0.000 2.374 798 W HA -0.034 4.626 4.660 -0.001 0.000 0.288 798 W C 2.379 178.825 176.519 -0.123 0.000 1.218 798 W CA -0.271 57.019 57.345 -0.091 0.000 1.245 798 W CB -1.479 27.927 29.460 -0.089 0.000 1.126 798 W HN 0.110 nan 8.180 nan 0.000 0.545 799 C N -0.602 118.708 119.300 0.017 0.000 2.446 799 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 799 C C 2.804 177.818 174.990 0.040 0.000 1.275 799 C CA 0.928 59.849 59.018 -0.162 0.000 1.727 799 C CB -1.304 26.007 27.740 -0.715 0.000 2.010 799 C HN 0.095 nan 8.230 nan 0.000 0.486 800 V N 0.603 120.543 119.914 0.044 0.000 2.295 800 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 800 V C 2.455 178.556 176.094 0.012 0.000 1.049 800 V CA 1.932 64.281 62.300 0.082 0.000 1.024 800 V CB -0.915 30.949 31.823 0.068 0.000 0.648 800 V HN 0.606 nan 8.190 nan 0.000 0.447 801 Q N -0.538 119.212 119.800 -0.083 0.000 2.079 801 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 801 Q C 2.272 178.186 176.000 -0.143 0.000 0.974 801 Q CA 1.678 57.255 55.803 -0.377 0.000 0.840 801 Q CB -0.218 28.230 28.738 -0.482 0.000 0.898 801 Q HN 0.588 nan 8.270 nan 0.000 0.430 802 I N 0.543 121.133 120.570 0.034 0.000 2.226 802 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 802 I C 2.404 178.592 176.117 0.118 0.000 1.100 802 I CA 0.955 62.331 61.300 0.127 0.000 1.374 802 I CB -0.362 37.757 38.000 0.198 0.000 1.057 802 I HN 0.157 nan 8.210 nan 0.000 0.413 803 A N 0.685 123.612 122.820 0.178 0.000 1.902 803 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 803 A C 2.315 179.858 177.584 -0.069 0.000 1.181 803 A CA 1.668 53.706 52.037 0.003 0.000 0.623 803 A CB -0.423 18.612 19.000 0.059 0.000 0.818 803 A HN 0.320 nan 8.150 nan 0.000 0.443 804 K N -0.894 119.509 120.400 0.005 0.000 2.057 804 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 804 K C 2.161 178.716 176.600 -0.075 0.000 1.050 804 K CA 0.941 57.262 56.287 0.056 0.000 0.935 804 K CB -0.408 32.212 32.500 0.201 0.000 0.715 804 K HN 0.460 nan 8.250 nan 0.000 0.439 805 G N 1.245 110.014 108.800 -0.052 0.000 2.418 805 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 805 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 805 G C 1.442 176.145 174.900 -0.328 0.000 1.158 805 G CA 0.646 45.610 45.100 -0.227 0.000 0.771 805 G HN 0.066 nan 8.290 nan 0.000 0.545 806 M N 0.074 119.448 119.600 -0.377 0.000 2.159 806 M HA 0.130 4.609 4.480 -0.001 0.000 0.263 806 M C 2.632 178.618 176.300 -0.523 0.000 1.063 806 M CA 0.911 55.822 55.300 -0.648 0.000 1.110 806 M CB -0.972 30.704 32.600 -1.541 0.000 1.374 806 M HN 0.259 nan 8.290 nan 0.000 0.411 807 M N -1.661 117.728 119.600 -0.351 0.000 2.108 807 M HA -0.269 4.211 4.480 -0.001 0.000 0.261 807 M C 2.258 178.462 176.300 -0.159 0.000 1.066 807 M CA 1.826 57.034 55.300 -0.153 0.000 1.107 807 M CB -0.684 31.885 32.600 -0.052 0.000 1.356 807 M HN 0.175 nan 8.290 nan 0.000 0.406 808 Y N 0.929 121.011 120.300 -0.364 0.000 2.224 808 Y HA -0.209 4.341 4.550 -0.001 0.000 0.289 808 Y C 1.906 177.639 175.900 -0.279 0.000 1.146 808 Y CA 1.602 59.494 58.100 -0.346 0.000 1.182 808 Y CB -0.133 37.974 38.460 -0.587 0.000 0.983 808 Y HN 0.101 nan 8.280 nan 0.000 0.524 809 L N -0.168 120.938 121.223 -0.195 0.000 2.093 809 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 809 L C 2.501 179.279 176.870 -0.153 0.000 1.085 809 L CA 1.733 56.458 54.840 -0.192 0.000 0.755 809 L CB -0.501 41.453 42.059 -0.175 0.000 0.904 809 L HN 0.278 nan 8.230 nan 0.000 0.435 810 E N 0.041 120.120 120.200 -0.201 0.000 2.072 810 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 810 E C 2.052 178.460 176.600 -0.320 0.000 0.985 810 E CA 0.819 56.987 56.400 -0.387 0.000 0.801 810 E CB 0.200 29.708 29.700 -0.320 0.000 0.750 810 E HN 0.318 nan 8.360 nan 0.000 0.452 811 E N 0.361 120.403 120.200 -0.264 0.000 2.160 811 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 811 E C 1.746 178.193 176.600 -0.255 0.000 0.991 811 E CA 0.955 57.207 56.400 -0.247 0.000 0.810 811 E CB -0.027 29.510 29.700 -0.272 0.000 0.742 811 E HN 0.246 nan 8.360 nan 0.000 0.466 812 R N 0.008 120.326 120.500 -0.304 0.000 2.359 812 R HA 0.194 4.533 4.340 -0.001 0.000 0.231 812 R C 0.015 176.254 176.300 -0.103 0.000 0.913 812 R CA -0.150 55.807 56.100 -0.238 0.000 1.075 812 R CB 0.325 30.424 30.300 -0.335 0.000 1.087 812 R HN 0.051 nan 8.270 nan 0.000 0.515 813 R N 0.525 120.990 120.500 -0.059 0.000 3.422 813 R HA -0.169 4.170 4.340 -0.001 0.000 0.267 813 R C -0.868 175.530 176.300 0.163 0.000 1.074 813 R CA 0.388 56.547 56.100 0.097 0.000 0.718 813 R CB -1.742 28.599 30.300 0.068 0.000 1.157 813 R HN 0.048 nan 8.270 nan 0.000 0.440 814 L N -0.090 121.234 121.223 0.168 0.000 2.319 814 L HA 0.453 4.793 4.340 -0.001 0.000 0.281 814 L C -0.332 176.651 176.870 0.188 0.000 1.005 814 L CA -0.749 54.166 54.840 0.124 0.000 0.828 814 L CB 2.020 44.103 42.059 0.040 0.000 1.227 814 L HN -0.066 nan 8.230 nan 0.000 0.415 815 V N 5.564 125.546 119.914 0.113 0.000 2.465 815 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 815 V C 0.996 177.189 176.094 0.166 0.000 1.045 815 V CA -0.386 61.975 62.300 0.102 0.000 0.938 815 V CB 0.889 32.700 31.823 -0.021 0.000 0.986 815 V HN 0.904 nan 8.190 nan 0.000 0.467 816 H N 4.727 123.874 119.070 0.128 0.000 2.294 816 H HA 0.093 4.649 4.556 -0.001 0.000 0.306 816 H C 1.644 177.005 175.328 0.055 0.000 1.065 816 H CA 1.989 58.119 56.048 0.136 0.000 1.343 816 H CB 0.286 30.153 29.762 0.174 0.000 1.396 816 H HN 0.711 nan 8.280 nan 0.000 0.506 817 R N -1.031 119.660 120.500 0.319 0.000 3.408 817 R HA -0.143 4.196 4.340 -0.001 0.000 0.494 817 R C -0.723 175.629 176.300 0.088 0.000 0.800 817 R CA 1.042 57.198 56.100 0.093 0.000 1.331 817 R CB -1.468 28.717 30.300 -0.191 0.000 2.035 817 R HN 0.405 nan 8.270 nan 0.000 0.464 818 D N 0.263 120.686 120.400 0.038 0.000 3.216 818 D HA 0.120 4.759 4.640 -0.001 0.000 0.348 818 D C -1.277 174.772 176.300 -0.418 0.000 1.407 818 D CA -0.362 53.597 54.000 -0.069 0.000 0.744 818 D CB 0.394 41.252 40.800 0.097 0.000 1.264 818 D HN 0.054 nan 8.370 nan 0.000 0.543 819 L N 1.596 122.533 121.223 -0.477 0.000 2.369 819 L HA 0.707 5.046 4.340 -0.001 0.000 0.279 819 L C -0.481 176.361 176.870 -0.046 0.000 1.108 819 L CA 0.296 54.922 54.840 -0.358 0.000 0.852 819 L CB 0.329 42.329 42.059 -0.097 0.000 1.169 819 L HN 0.218 nan 8.230 nan 0.000 0.452 820 A N 3.946 126.708 122.820 -0.096 0.000 2.599 820 A HA 0.733 5.053 4.320 -0.001 0.000 0.290 820 A C 0.495 178.063 177.584 -0.026 0.000 1.101 820 A CA -0.149 51.835 52.037 -0.088 0.000 0.674 820 A CB 0.534 19.132 19.000 -0.670 0.000 1.277 820 A HN 0.952 nan 8.150 nan 0.000 0.419 821 A N 0.174 123.031 122.820 0.061 0.000 2.070 821 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 821 A C 1.931 179.498 177.584 -0.028 0.000 1.159 821 A CA 1.858 53.910 52.037 0.026 0.000 0.656 821 A CB -0.569 18.476 19.000 0.074 0.000 0.800 821 A HN 0.992 nan 8.150 nan 0.000 0.453 822 R N -0.795 119.667 120.500 -0.063 0.000 2.189 822 R HA -0.007 4.332 4.340 -0.001 0.000 0.223 822 R C 0.249 176.517 176.300 -0.054 0.000 1.092 822 R CA 1.524 57.584 56.100 -0.066 0.000 0.989 822 R CB -0.328 29.904 30.300 -0.113 0.000 0.876 822 R HN 0.322 nan 8.270 nan 0.000 0.457 823 N N 0.700 119.370 118.700 -0.050 0.000 2.214 823 N HA 0.127 4.867 4.740 -0.001 0.000 0.214 823 N C -1.000 174.532 175.510 0.036 0.000 1.132 823 N CA 0.031 53.086 53.050 0.008 0.000 0.856 823 N CB 1.448 39.970 38.487 0.058 0.000 1.020 823 N HN -0.031 nan 8.380 nan 0.000 0.509 824 V N 2.093 121.999 119.914 -0.012 0.000 2.370 824 V HA 0.398 4.518 4.120 -0.001 0.000 0.283 824 V C 0.285 176.322 176.094 -0.095 0.000 1.023 824 V CA -0.653 61.623 62.300 -0.039 0.000 0.857 824 V CB 1.823 33.602 31.823 -0.073 0.000 0.985 824 V HN 0.010 nan 8.190 nan 0.000 0.443 825 L N 4.592 125.759 121.223 -0.094 0.000 2.352 825 L HA 0.640 4.979 4.340 -0.001 0.000 0.269 825 L C -0.483 176.270 176.870 -0.195 0.000 1.034 825 L CA -0.964 53.807 54.840 -0.115 0.000 0.806 825 L CB 2.040 44.055 42.059 -0.072 0.000 1.244 825 L HN 0.328 nan 8.230 nan 0.000 0.447 826 V N 1.725 121.524 119.914 -0.191 0.000 2.328 826 V HA 0.160 4.279 4.120 -0.001 0.000 0.278 826 V C 0.623 176.660 176.094 -0.095 0.000 1.021 826 V CA -0.510 61.636 62.300 -0.258 0.000 0.838 826 V CB 1.156 32.720 31.823 -0.432 0.000 0.999 826 V HN 0.710 nan 8.190 nan 0.000 0.447 827 K N 4.065 124.381 120.400 -0.139 0.000 2.021 827 K HA 0.049 4.369 4.320 -0.001 0.000 0.205 827 K C 0.836 177.514 176.600 0.130 0.000 1.047 827 K CA 1.359 57.611 56.287 -0.057 0.000 0.943 827 K CB 0.227 32.571 32.500 -0.260 0.000 0.725 827 K HN 0.837 nan 8.250 nan 0.000 0.439 828 S N -2.116 113.636 115.700 0.086 0.000 2.607 828 S HA 0.425 4.895 4.470 -0.001 0.000 0.273 828 S C -2.443 172.132 174.600 -0.041 0.000 1.148 828 S CA -1.398 56.851 58.200 0.081 0.000 0.833 828 S CB 1.612 64.905 63.200 0.155 0.000 1.130 828 S HN -0.147 nan 8.310 nan 0.000 0.470 829 P HA -0.188 nan 4.420 nan 0.000 0.219 829 P C 0.790 178.273 177.300 0.306 0.000 1.158 829 P CA 1.792 64.922 63.100 0.051 0.000 0.895 829 P CB -0.067 31.686 31.700 0.089 0.000 0.792 830 N N -2.239 116.599 118.700 0.230 0.000 2.268 830 N HA -0.047 4.693 4.740 -0.001 0.000 0.204 830 N C -0.474 175.245 175.510 0.347 0.000 1.124 830 N CA 0.084 53.292 53.050 0.263 0.000 0.838 830 N CB -0.431 38.129 38.487 0.121 0.000 0.994 830 N HN 0.230 nan 8.380 nan 0.000 0.489 831 H N -0.218 118.963 119.070 0.184 0.000 3.092 831 H HA 0.332 4.888 4.556 -0.001 0.000 0.308 831 H C -0.984 174.389 175.328 0.074 0.000 1.047 831 H CA -0.813 55.328 56.048 0.155 0.000 1.466 831 H CB 0.808 30.629 29.762 0.098 0.000 1.597 831 H HN -0.060 nan 8.280 nan 0.000 0.512 832 V N 2.081 122.072 119.914 0.127 0.000 2.850 832 V HA 0.646 4.766 4.120 -0.001 0.000 0.315 832 V C -0.567 175.525 176.094 -0.003 0.000 1.064 832 V CA -0.797 61.438 62.300 -0.108 0.000 0.979 832 V CB 2.081 33.744 31.823 -0.267 0.000 1.039 832 V HN 0.639 nan 8.190 nan 0.000 0.452 833 K N 2.692 123.047 120.400 -0.074 0.000 2.464 833 K HA 0.638 4.957 4.320 -0.001 0.000 0.253 833 K C -1.388 175.238 176.600 0.044 0.000 0.933 833 K CA -0.689 55.605 56.287 0.012 0.000 0.801 833 K CB 2.705 35.167 32.500 -0.063 0.000 1.271 833 K HN 0.687 nan 8.250 nan 0.000 0.430 834 I N 2.236 122.880 120.570 0.124 0.000 2.428 834 I HA 0.173 4.343 4.170 -0.001 0.000 0.289 834 I C 0.446 176.715 176.117 0.252 0.000 1.019 834 I CA -0.026 61.386 61.300 0.186 0.000 1.351 834 I CB 1.334 39.473 38.000 0.231 0.000 1.412 834 I HN 0.665 nan 8.210 nan 0.000 0.513 835 T N -0.100 114.565 114.554 0.185 0.000 2.926 835 T HA 0.388 4.738 4.350 -0.001 0.000 0.289 835 T C -0.274 174.387 174.700 -0.065 0.000 1.054 835 T CA -0.699 61.413 62.100 0.021 0.000 1.015 835 T CB 1.615 70.455 68.868 -0.047 0.000 1.167 835 T HN 0.608 nan 8.240 nan 0.000 0.526 836 D N -0.318 119.834 120.400 -0.414 0.000 2.945 836 D HA -0.134 4.505 4.640 -0.001 0.000 0.225 836 D C -0.291 175.609 176.300 -0.665 0.000 1.158 836 D CA 0.783 54.522 54.000 -0.436 0.000 0.805 836 D CB -2.104 38.613 40.800 -0.139 0.000 1.098 836 D HN 0.641 nan 8.370 nan 0.000 0.426 837 F N -0.974 118.512 119.950 -0.772 0.000 2.495 837 F HA 0.491 5.017 4.527 -0.000 0.000 0.365 837 F C 1.592 177.129 175.800 -0.438 0.000 1.090 837 F CA -0.628 56.769 58.000 -1.005 0.000 1.235 837 F CB 0.481 39.094 39.000 -0.646 0.000 1.119 837 F HN 0.054 nan 8.300 nan 0.000 0.562 838 G N 3.410 112.128 108.800 -0.137 0.000 2.393 838 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.299 838 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.299 838 G C 0.312 175.093 174.900 -0.200 0.000 0.990 838 G CA 0.426 45.469 45.100 -0.095 0.000 1.118 838 G HN 0.856 nan 8.290 nan 0.000 0.513 839 L N -0.052 120.975 121.223 -0.327 0.000 2.418 839 L HA 0.450 4.789 4.340 -0.001 0.000 0.218 839 L C 2.761 179.410 176.870 -0.369 0.000 1.125 839 L CA 2.301 56.873 54.840 -0.446 0.000 0.835 839 L CB -0.229 41.378 42.059 -0.753 0.000 0.953 839 L HN 0.531 nan 8.230 nan 0.000 0.454 840 A N -0.586 122.077 122.820 -0.262 0.000 2.067 840 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 840 A C 1.612 179.164 177.584 -0.054 0.000 1.158 840 A CA 0.624 52.599 52.037 -0.103 0.000 0.661 840 A CB -0.410 18.549 19.000 -0.068 0.000 0.801 840 A HN 0.377 nan 8.150 nan 0.000 0.452 859 I N 0.592 121.271 120.570 0.182 0.000 2.361 859 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 859 I C 1.862 177.997 176.117 0.030 0.000 1.133 859 I CA 1.192 62.526 61.300 0.057 0.000 1.413 859 I CB -0.119 37.858 38.000 -0.040 0.000 1.073 859 I HN 0.077 nan 8.210 nan 0.000 0.424 860 K N -0.358 120.111 120.400 0.115 0.000 2.504 860 K HA -0.093 4.227 4.320 -0.001 0.000 0.195 860 K C 1.255 177.777 176.600 -0.130 0.000 1.036 860 K CA 0.756 56.975 56.287 -0.114 0.000 0.984 860 K CB 0.024 32.380 32.500 -0.240 0.000 0.788 860 K HN 0.484 nan 8.250 nan 0.000 0.488 861 W N 0.360 121.728 121.300 0.113 0.000 3.008 861 W HA 0.278 4.937 4.660 -0.001 0.000 0.355 861 W C 0.234 176.856 176.519 0.172 0.000 1.095 861 W CA -0.487 56.975 57.345 0.194 0.000 1.738 861 W CB 0.308 29.867 29.460 0.165 0.000 1.091 861 W HN -0.023 nan 8.180 nan 0.000 0.574 862 M N 0.420 120.117 119.600 0.161 0.000 2.314 862 M HA 0.412 4.892 4.480 -0.001 0.000 0.342 862 M C 0.663 176.548 176.300 -0.693 0.000 1.171 862 M CA -0.194 55.053 55.300 -0.088 0.000 1.098 862 M CB 1.358 33.917 32.600 -0.068 0.000 1.559 862 M HN -0.249 nan 8.290 nan 0.000 0.459 863 A N 1.812 124.142 122.820 -0.817 0.000 2.366 863 A HA 0.188 4.508 4.320 -0.001 0.000 0.249 863 A C 0.799 177.801 177.584 -0.970 0.000 1.084 863 A CA -0.473 50.730 52.037 -1.391 0.000 0.794 863 A CB 0.232 18.917 19.000 -0.525 0.000 1.034 863 A HN 0.944 nan 8.150 nan 0.000 0.491 864 L N 0.588 121.226 121.223 -0.976 0.000 2.042 864 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 864 L C 2.573 179.317 176.870 -0.211 0.000 1.076 864 L CA 2.677 57.250 54.840 -0.445 0.000 0.749 864 L CB -0.617 41.326 42.059 -0.193 0.000 0.893 864 L HN 0.894 nan 8.230 nan 0.000 0.432 865 E N -1.803 118.304 120.200 -0.155 0.000 2.418 865 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 865 E C 1.945 178.455 176.600 -0.150 0.000 1.026 865 E CA 1.214 57.610 56.400 -0.007 0.000 0.862 865 E CB -0.829 28.904 29.700 0.056 0.000 0.799 865 E HN 0.557 nan 8.360 nan 0.000 0.518 866 C N 0.541 119.631 119.300 -0.350 0.000 2.504 866 C HA 0.226 4.685 4.460 -0.001 0.000 0.279 866 C C 2.637 177.359 174.990 -0.445 0.000 1.358 866 C CA -0.148 58.525 59.018 -0.575 0.000 1.747 866 C CB -0.690 26.615 27.740 -0.726 0.000 2.037 866 C HN 0.378 nan 8.230 nan 0.000 0.503 867 I N 0.287 120.611 120.570 -0.411 0.000 2.353 867 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 867 I C 2.602 178.419 176.117 -0.500 0.000 1.119 867 I CA 1.356 62.394 61.300 -0.437 0.000 1.417 867 I CB -0.551 37.129 38.000 -0.533 0.000 1.078 867 I HN 0.476 nan 8.210 nan 0.000 0.421 868 H N -0.422 118.391 119.070 -0.428 0.000 2.344 868 H HA 0.032 4.588 4.556 -0.001 0.000 0.307 868 H C 1.266 176.187 175.328 -0.678 0.000 1.057 868 H CA 1.531 57.171 56.048 -0.679 0.000 1.373 868 H CB 0.005 29.100 29.762 -1.111 0.000 1.421 868 H HN 0.364 nan 8.280 nan 0.000 0.532 869 Y N -0.627 119.665 120.300 -0.013 0.000 2.500 869 Y HA 0.301 4.850 4.550 -0.001 0.000 0.246 869 Y C 0.675 176.513 175.900 -0.104 0.000 1.146 869 Y CA -0.358 57.715 58.100 -0.046 0.000 1.230 869 Y CB 0.735 39.172 38.460 -0.039 0.000 1.214 869 Y HN -0.129 nan 8.280 nan 0.000 0.526 870 R N 1.029 121.452 120.500 -0.129 0.000 3.641 870 R HA -0.225 4.115 4.340 -0.001 0.000 0.286 870 R C -0.025 176.087 176.300 -0.313 0.000 1.153 870 R CA 0.622 56.537 56.100 -0.310 0.000 0.775 870 R CB -1.318 28.970 30.300 -0.019 0.000 1.215 870 R HN 0.266 nan 8.270 nan 0.000 0.474 871 K N 1.375 121.629 120.400 -0.244 0.000 2.127 871 K HA 0.130 4.449 4.320 -0.001 0.000 0.261 871 K C -0.700 175.787 176.600 -0.188 0.000 1.129 871 K CA -0.110 56.107 56.287 -0.117 0.000 0.993 871 K CB 0.089 32.571 32.500 -0.030 0.000 1.410 871 K HN -0.015 nan 8.250 nan 0.000 0.380 872 F N 2.619 122.585 119.950 0.026 0.000 2.444 872 F HA 0.094 4.621 4.527 -0.001 0.000 0.360 872 F C 1.199 176.988 175.800 -0.019 0.000 1.106 872 F CA 0.039 58.051 58.000 0.020 0.000 1.170 872 F CB 0.862 39.881 39.000 0.032 0.000 1.113 872 F HN 0.396 nan 8.300 nan 0.000 0.521 873 T N -1.559 113.069 114.554 0.124 0.000 2.742 873 T HA 0.301 4.650 4.350 -0.001 0.000 0.282 873 T C 0.873 175.580 174.700 0.011 0.000 1.025 873 T CA -0.768 61.325 62.100 -0.013 0.000 1.020 873 T CB 1.151 70.034 68.868 0.026 0.000 1.317 873 T HN 0.516 nan 8.240 nan 0.000 0.538 874 H N -0.052 119.134 119.070 0.192 0.000 2.495 874 H HA 0.035 4.591 4.556 -0.001 0.000 0.287 874 H C 1.880 177.325 175.328 0.196 0.000 1.033 874 H CA 0.999 57.197 56.048 0.249 0.000 1.307 874 H CB 0.160 30.053 29.762 0.219 0.000 1.401 874 H HN 0.450 nan 8.280 nan 0.000 0.555 875 Q N 0.271 120.199 119.800 0.213 0.000 2.269 875 Q HA 0.026 4.366 4.340 -0.001 0.000 0.201 875 Q C 2.342 178.459 176.000 0.194 0.000 0.946 875 Q CA 0.322 56.203 55.803 0.131 0.000 0.877 875 Q CB 0.066 28.866 28.738 0.104 0.000 0.963 875 Q HN 0.286 nan 8.270 nan 0.000 0.472 876 S N 1.540 117.363 115.700 0.206 0.000 2.383 876 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 876 S C 1.299 176.111 174.600 0.352 0.000 1.026 876 S CA 1.064 59.405 58.200 0.235 0.000 0.981 876 S CB -0.073 63.226 63.200 0.164 0.000 0.818 876 S HN 0.327 nan 8.310 nan 0.000 0.472 877 D N 1.090 121.716 120.400 0.377 0.000 2.219 877 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 877 D C 1.915 178.550 176.300 0.557 0.000 0.970 877 D CA 0.541 54.842 54.000 0.501 0.000 0.851 877 D CB -0.243 40.917 40.800 0.600 0.000 0.943 877 D HN 0.193 nan 8.370 nan 0.000 0.488 878 V N 0.693 120.757 119.914 0.249 0.000 2.427 878 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 878 V C 2.158 178.433 176.094 0.302 0.000 1.051 878 V CA 1.061 63.347 62.300 -0.023 0.000 1.048 878 V CB -0.354 31.300 31.823 -0.281 0.000 0.666 878 V HN 0.380 nan 8.190 nan 0.000 0.456 879 W N 1.164 122.606 121.300 0.237 0.000 2.355 879 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 879 W C 2.563 179.367 176.519 0.475 0.000 1.206 879 W CA 2.089 59.669 57.345 0.392 0.000 1.284 879 W CB -0.613 29.037 29.460 0.316 0.000 1.145 879 W HN 0.321 nan 8.180 nan 0.000 0.502 880 S N -0.042 116.116 115.700 0.763 0.000 2.359 880 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 880 S C 1.545 176.491 174.600 0.577 0.000 1.035 880 S CA 1.780 60.373 58.200 0.655 0.000 1.018 880 S CB -1.257 62.240 63.200 0.496 0.000 0.876 880 S HN 0.427 nan 8.310 nan 0.000 0.448 881 Y N 2.429 122.989 120.300 0.432 0.000 2.151 881 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 881 Y C 2.387 178.459 175.900 0.286 0.000 1.166 881 Y CA 1.452 59.770 58.100 0.363 0.000 1.163 881 Y CB -0.943 37.797 38.460 0.466 0.000 0.974 881 Y HN 0.232 nan 8.280 nan 0.000 0.511 882 G N -0.527 108.506 108.800 0.388 0.000 2.446 882 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 882 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 882 G C 1.633 176.795 174.900 0.438 0.000 1.168 882 G CA 1.576 46.767 45.100 0.152 0.000 0.771 882 G HN 0.378 nan 8.290 nan 0.000 0.551 883 V N 0.967 121.261 119.914 0.633 0.000 2.358 883 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 883 V C 3.122 179.463 176.094 0.413 0.000 1.047 883 V CA 2.252 64.820 62.300 0.447 0.000 1.035 883 V CB -1.061 30.854 31.823 0.153 0.000 0.658 883 V HN 0.382 nan 8.190 nan 0.000 0.452 884 T N 1.883 116.656 114.554 0.365 0.000 2.684 884 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 884 T C 1.847 176.608 174.700 0.102 0.000 1.036 884 T CA 2.315 64.568 62.100 0.255 0.000 1.148 884 T CB -0.429 68.514 68.868 0.124 0.000 0.863 884 T HN 0.699 nan 8.240 nan 0.000 0.436 885 I N -1.797 118.734 120.570 -0.066 0.000 2.439 885 I HA 0.030 4.200 4.170 -0.001 0.000 0.251 885 I C 2.421 178.558 176.117 0.034 0.000 1.139 885 I CA 0.862 62.076 61.300 -0.143 0.000 1.438 885 I CB -0.626 37.139 38.000 -0.390 0.000 1.085 885 I HN 0.239 nan 8.210 nan 0.000 0.427 886 W N 2.656 123.966 121.300 0.017 0.000 2.342 886 W HA -0.180 4.479 4.660 -0.001 0.000 0.297 886 W C 2.285 178.820 176.519 0.027 0.000 1.213 886 W CA 2.000 59.393 57.345 0.079 0.000 1.251 886 W CB -0.007 29.586 29.460 0.221 0.000 1.136 886 W HN 0.139 nan 8.180 nan 0.000 0.526 887 E N 0.106 120.511 120.200 0.342 0.000 2.051 887 E HA -0.261 4.088 4.350 -0.001 0.000 0.192 887 E C 2.177 178.729 176.600 -0.080 0.000 0.991 887 E CA 1.892 58.400 56.400 0.179 0.000 0.799 887 E CB -0.634 29.249 29.700 0.306 0.000 0.748 887 E HN 0.372 nan 8.360 nan 0.000 0.449 888 L N 0.234 121.414 121.223 -0.073 0.000 2.017 888 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 888 L C 2.585 179.236 176.870 -0.364 0.000 1.073 888 L CA 0.734 55.500 54.840 -0.123 0.000 0.745 888 L CB -0.492 41.556 42.059 -0.020 0.000 0.894 888 L HN 0.215 nan 8.230 nan 0.000 0.432 889 M N -0.056 119.318 119.600 -0.378 0.000 2.149 889 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 889 M C 2.318 178.239 176.300 -0.632 0.000 1.064 889 M CA 2.140 57.143 55.300 -0.495 0.000 1.102 889 M CB -1.714 30.700 32.600 -0.310 0.000 1.369 889 M HN 0.438 nan 8.290 nan 0.000 0.408 890 T N -3.420 110.786 114.554 -0.579 0.000 3.148 890 T HA 0.101 4.451 4.350 -0.001 0.000 0.253 890 T C 0.412 175.078 174.700 -0.057 0.000 1.134 890 T CA -0.311 61.546 62.100 -0.406 0.000 1.051 890 T CB -0.806 67.613 68.868 -0.748 0.000 0.959 890 T HN 0.309 nan 8.240 nan 0.000 0.525 891 F N 1.205 121.080 119.950 -0.124 0.000 3.040 891 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 891 F C 1.265 177.001 175.800 -0.105 0.000 0.948 891 F CA 0.656 58.628 58.000 -0.048 0.000 1.022 891 F CB -2.138 36.863 39.000 0.001 0.000 1.023 891 F HN 0.593 nan 8.300 nan 0.000 0.742 892 G N -0.358 108.387 108.800 -0.092 0.000 2.171 892 G HA2 0.086 4.046 3.960 -0.001 0.000 0.238 892 G HA3 0.086 4.046 3.960 -0.001 0.000 0.238 892 G C 0.500 175.413 174.900 0.022 0.000 1.039 892 G CA 0.016 44.954 45.100 -0.271 0.000 0.759 892 G HN 1.452 nan 8.290 nan 0.000 0.501 893 G N -0.096 108.724 108.800 0.033 0.000 2.406 893 G HA2 0.461 4.420 3.960 -0.001 0.000 0.251 893 G HA3 0.461 4.420 3.960 -0.001 0.000 0.251 893 G C 0.278 175.391 174.900 0.355 0.000 1.271 893 G CA -0.340 44.835 45.100 0.126 0.000 0.859 893 G HN 0.441 nan 8.290 nan 0.000 0.540 894 K N 3.576 124.176 120.400 0.334 0.000 2.349 894 K HA 0.165 4.484 4.320 -0.001 0.000 0.289 894 K C -2.212 174.518 176.600 0.216 0.000 1.064 894 K CA -1.123 55.343 56.287 0.298 0.000 0.947 894 K CB 1.078 33.718 32.500 0.233 0.000 1.007 894 K HN 0.292 nan 8.250 nan 0.000 0.478 895 P HA -0.027 nan 4.420 nan 0.000 0.271 895 P C -1.034 176.075 177.300 -0.318 0.000 1.216 895 P CA -0.067 62.703 63.100 -0.550 0.000 0.771 895 P CB 0.132 31.318 31.700 -0.856 0.000 0.864 896 Y N -0.784 119.304 120.300 -0.352 0.000 3.305 896 Y HA -0.275 4.275 4.550 -0.001 0.000 0.212 896 Y C 0.698 176.539 175.900 -0.098 0.000 1.248 896 Y CA 0.225 58.194 58.100 -0.219 0.000 1.359 896 Y CB -2.548 35.761 38.460 -0.250 0.000 1.407 896 Y HN 0.361 nan 8.280 nan 0.000 0.572 897 D N 1.033 121.462 120.400 0.049 0.000 2.487 897 D HA 0.343 4.983 4.640 -0.001 0.000 0.243 897 D C 1.260 177.600 176.300 0.066 0.000 1.154 897 D CA 1.926 55.972 54.000 0.077 0.000 0.876 897 D CB 0.592 41.452 40.800 0.101 0.000 1.161 897 D HN 0.678 nan 8.370 nan 0.000 0.478 898 G N 3.194 112.030 108.800 0.060 0.000 2.143 898 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.249 898 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.249 898 G C 0.338 175.259 174.900 0.035 0.000 0.981 898 G CA 0.210 45.337 45.100 0.045 0.000 0.665 898 G HN 0.543 nan 8.290 nan 0.000 0.528 899 I N 1.254 121.846 120.570 0.037 0.000 2.406 899 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 899 I C -2.020 174.092 176.117 -0.008 0.000 0.999 899 I CA -2.584 58.726 61.300 0.016 0.000 1.124 899 I CB 1.968 39.983 38.000 0.025 0.000 1.289 899 I HN -0.171 nan 8.210 nan 0.000 0.441 900 P HA 0.051 nan 4.420 nan 0.000 0.266 900 P C 0.628 177.888 177.300 -0.066 0.000 1.195 900 P CA -0.006 63.075 63.100 -0.032 0.000 0.768 900 P CB 0.507 32.188 31.700 -0.031 0.000 0.838 901 T N 1.571 116.087 114.554 -0.063 0.000 2.737 901 T HA -0.126 4.224 4.350 -0.001 0.000 0.265 901 T C 1.509 176.135 174.700 -0.123 0.000 1.038 901 T CA 1.066 63.109 62.100 -0.094 0.000 1.144 901 T CB -0.333 68.501 68.868 -0.057 0.000 0.866 901 T HN 0.382 nan 8.240 nan 0.000 0.434 902 R N 0.873 121.316 120.500 -0.095 0.000 2.328 902 R HA 0.069 4.408 4.340 -0.001 0.000 0.207 902 R C 2.216 178.455 176.300 -0.103 0.000 1.056 902 R CA 0.600 56.639 56.100 -0.101 0.000 1.016 902 R CB -0.054 30.201 30.300 -0.074 0.000 0.872 902 R HN 0.535 nan 8.270 nan 0.000 0.471 903 E N 0.427 120.565 120.200 -0.104 0.000 2.452 903 E HA 0.017 4.366 4.350 -0.001 0.000 0.197 903 E C 1.517 178.038 176.600 -0.130 0.000 1.022 903 E CA 0.026 56.369 56.400 -0.094 0.000 0.890 903 E CB 0.313 29.972 29.700 -0.068 0.000 0.918 903 E HN 0.283 nan 8.360 nan 0.000 0.496 904 I N 2.069 122.519 120.570 -0.199 0.000 2.252 904 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 904 I C -0.800 175.176 176.117 -0.236 0.000 1.102 904 I CA 0.648 61.770 61.300 -0.298 0.000 1.385 904 I CB -1.341 36.362 38.000 -0.496 0.000 1.064 904 I HN 0.104 nan 8.210 nan 0.000 0.414 905 P HA -0.220 nan 4.420 nan 0.000 0.215 905 P C 0.793 178.063 177.300 -0.049 0.000 1.163 905 P CA 2.048 65.051 63.100 -0.162 0.000 0.894 905 P CB -0.353 31.217 31.700 -0.217 0.000 0.791 906 D N -0.372 120.005 120.400 -0.038 0.000 2.269 906 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 906 D C 2.229 178.522 176.300 -0.013 0.000 0.963 906 D CA 0.607 54.602 54.000 -0.008 0.000 0.864 906 D CB -1.255 39.540 40.800 -0.008 0.000 0.936 906 D HN 0.225 nan 8.370 nan 0.000 0.505 907 L N -0.089 121.110 121.223 -0.040 0.000 2.093 907 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 907 L C 2.602 179.472 176.870 -0.001 0.000 1.085 907 L CA 0.701 55.525 54.840 -0.027 0.000 0.755 907 L CB -0.282 41.743 42.059 -0.057 0.000 0.904 907 L HN 0.005 nan 8.230 nan 0.000 0.435 908 L N -0.772 120.445 121.223 -0.009 0.000 2.093 908 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 908 L C 2.486 179.407 176.870 0.086 0.000 1.085 908 L CA 1.142 56.019 54.840 0.062 0.000 0.755 908 L CB -0.487 41.622 42.059 0.084 0.000 0.904 908 L HN 0.272 nan 8.230 nan 0.000 0.435 909 E N 0.405 120.640 120.200 0.057 0.000 2.153 909 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 909 E C 1.786 178.415 176.600 0.048 0.000 0.988 909 E CA 0.869 57.303 56.400 0.056 0.000 0.811 909 E CB -0.013 29.709 29.700 0.037 0.000 0.746 909 E HN 0.457 nan 8.360 nan 0.000 0.466 910 K N -0.358 120.065 120.400 0.039 0.000 2.555 910 K HA -0.000 4.319 4.320 -0.001 0.000 0.193 910 K C 1.029 177.657 176.600 0.047 0.000 1.032 910 K CA 0.501 56.810 56.287 0.036 0.000 1.004 910 K CB 0.360 32.876 32.500 0.027 0.000 0.804 910 K HN 0.251 nan 8.250 nan 0.000 0.496 911 G N 1.809 110.647 108.800 0.062 0.000 2.157 911 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 911 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 911 G C -0.410 174.536 174.900 0.076 0.000 0.979 911 G CA -0.196 44.947 45.100 0.073 0.000 0.650 911 G HN 0.396 nan 8.290 nan 0.000 0.529 912 E N 0.878 121.118 120.200 0.068 0.000 2.316 912 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 912 E C 0.651 177.292 176.600 0.068 0.000 1.029 912 E CA -0.123 56.318 56.400 0.068 0.000 0.871 912 E CB 0.707 30.441 29.700 0.056 0.000 1.022 912 E HN 0.233 nan 8.360 nan 0.000 0.418 913 R N 1.796 122.332 120.500 0.060 0.000 2.922 913 R HA 0.451 4.790 4.340 -0.001 0.000 0.256 913 R C -0.388 175.838 176.300 -0.123 0.000 1.138 913 R CA -1.179 54.904 56.100 -0.029 0.000 0.995 913 R CB 0.565 30.932 30.300 0.111 0.000 1.226 913 R HN 0.401 nan 8.270 nan 0.000 0.481 914 L N 3.841 124.785 121.223 -0.464 0.000 2.453 914 L HA 0.167 4.507 4.340 -0.001 0.000 0.272 914 L C -1.636 175.320 176.870 0.144 0.000 1.182 914 L CA -1.137 53.365 54.840 -0.563 0.000 0.858 914 L CB 0.196 41.370 42.059 -1.477 0.000 1.120 914 L HN 0.247 nan 8.230 nan 0.000 0.474 915 P HA -0.029 nan 4.420 nan 0.000 0.274 915 P C -1.071 176.407 177.300 0.296 0.000 1.237 915 P CA -0.606 62.652 63.100 0.263 0.000 0.793 915 P CB 0.561 32.361 31.700 0.166 0.000 0.977 916 Q N 1.953 121.586 119.800 -0.279 0.000 2.244 916 Q HA 0.099 4.439 4.340 -0.001 0.000 0.278 916 Q C -1.912 173.997 176.000 -0.153 0.000 1.093 916 Q CA -1.403 54.055 55.803 -0.576 0.000 0.916 916 Q CB -0.384 27.790 28.738 -0.939 0.000 1.159 916 Q HN 0.260 nan 8.270 nan 0.000 0.384 917 P HA -0.012 nan 4.420 nan 0.000 0.265 917 P C -2.208 175.035 177.300 -0.095 0.000 1.193 917 P CA -0.879 62.127 63.100 -0.157 0.000 0.765 917 P CB 0.379 31.928 31.700 -0.250 0.000 0.823 918 P HA -0.177 nan 4.420 nan 0.000 0.218 918 P C 0.968 178.267 177.300 -0.002 0.000 1.146 918 P CA 1.304 64.391 63.100 -0.021 0.000 0.820 918 P CB -0.314 31.391 31.700 0.008 0.000 0.778 919 I N -4.548 116.026 120.570 0.006 0.000 3.968 919 I HA 0.150 4.319 4.170 -0.001 0.000 0.328 919 I C 0.512 176.640 176.117 0.018 0.000 1.290 919 I CA -0.515 60.804 61.300 0.033 0.000 1.163 919 I CB -0.752 37.307 38.000 0.097 0.000 1.024 919 I HN -0.115 nan 8.210 nan 0.000 0.413 920 C N 1.405 120.709 119.300 0.006 0.000 2.382 920 C HA 0.821 5.281 4.460 -0.001 0.000 0.327 920 C C 1.097 176.122 174.990 0.057 0.000 1.250 920 C CA -0.332 58.715 59.018 0.047 0.000 1.707 920 C CB 0.210 27.992 27.740 0.070 0.000 2.272 920 C HN 0.526 nan 8.230 nan 0.000 0.506 921 T N 0.451 115.056 114.554 0.084 0.000 2.795 921 T HA 0.135 4.484 4.350 -0.001 0.000 0.314 921 T C 0.930 175.702 174.700 0.120 0.000 1.069 921 T CA -0.128 62.019 62.100 0.078 0.000 1.071 921 T CB 0.325 69.237 68.868 0.072 0.000 0.988 921 T HN 0.816 nan 8.240 nan 0.000 0.543 922 I N 0.641 121.274 120.570 0.105 0.000 2.454 922 I HA -0.129 4.040 4.170 -0.001 0.000 0.254 922 I C 1.889 178.096 176.117 0.150 0.000 1.156 922 I CA 1.430 62.822 61.300 0.152 0.000 1.433 922 I CB -0.586 37.480 38.000 0.109 0.000 1.082 922 I HN 0.644 nan 8.210 nan 0.000 0.432 923 D N -0.066 120.413 120.400 0.131 0.000 2.092 923 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 923 D C 2.334 178.666 176.300 0.053 0.000 0.994 923 D CA 1.829 55.894 54.000 0.108 0.000 0.828 923 D CB -0.261 40.676 40.800 0.228 0.000 0.963 923 D HN 0.273 nan 8.370 nan 0.000 0.450 924 V N 0.612 120.596 119.914 0.117 0.000 2.427 924 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 924 V C 2.218 178.389 176.094 0.129 0.000 1.051 924 V CA 1.194 63.559 62.300 0.109 0.000 1.048 924 V CB -0.592 31.357 31.823 0.211 0.000 0.666 924 V HN 0.173 nan 8.190 nan 0.000 0.456 925 Y N -0.197 120.119 120.300 0.027 0.000 2.224 925 Y HA -0.220 4.329 4.550 -0.001 0.000 0.289 925 Y C 2.513 178.380 175.900 -0.055 0.000 1.146 925 Y CA 1.512 59.618 58.100 0.010 0.000 1.182 925 Y CB -0.194 38.291 38.460 0.042 0.000 0.983 925 Y HN 0.099 nan 8.280 nan 0.000 0.524 926 M N -0.776 118.763 119.600 -0.102 0.000 2.108 926 M HA -0.210 4.270 4.480 -0.001 0.000 0.261 926 M C 2.127 178.264 176.300 -0.273 0.000 1.066 926 M CA 1.334 56.511 55.300 -0.205 0.000 1.107 926 M CB -1.272 31.273 32.600 -0.092 0.000 1.356 926 M HN 0.204 nan 8.290 nan 0.000 0.406 927 V N -0.209 119.574 119.914 -0.220 0.000 2.343 927 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 927 V C 2.447 178.362 176.094 -0.299 0.000 1.051 927 V CA 1.587 63.756 62.300 -0.220 0.000 1.036 927 V CB -0.700 30.997 31.823 -0.210 0.000 0.654 927 V HN 0.414 nan 8.190 nan 0.000 0.451 928 M N -0.418 118.947 119.600 -0.392 0.000 2.067 928 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 928 M C 2.221 177.718 176.300 -1.339 0.000 1.069 928 M CA 1.808 56.611 55.300 -0.829 0.000 1.117 928 M CB -0.488 31.706 32.600 -0.676 0.000 1.334 928 M HN 0.214 nan 8.290 nan 0.000 0.407 929 V N 0.354 119.688 119.914 -0.966 0.000 2.287 929 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 929 V C 2.124 177.936 176.094 -0.471 0.000 1.053 929 V CA 1.881 63.787 62.300 -0.657 0.000 1.027 929 V CB -0.744 30.785 31.823 -0.489 0.000 0.646 929 V HN 0.445 nan 8.190 nan 0.000 0.447 930 K N -0.827 119.334 120.400 -0.399 0.000 2.152 930 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 930 K C 2.094 178.527 176.600 -0.278 0.000 1.048 930 K CA 1.742 57.870 56.287 -0.265 0.000 0.933 930 K CB -0.464 31.908 32.500 -0.213 0.000 0.721 930 K HN 0.479 nan 8.250 nan 0.000 0.447 931 C N -0.404 118.622 119.300 -0.457 0.000 2.437 931 C HA -0.057 4.402 4.460 -0.001 0.000 0.283 931 C C 1.058 175.826 174.990 -0.371 0.000 1.424 931 C CA -0.009 58.760 59.018 -0.415 0.000 1.782 931 C CB -0.718 26.709 27.740 -0.522 0.000 1.833 931 C HN 0.564 nan 8.230 nan 0.000 0.532 932 W N -0.150 120.857 121.300 -0.489 0.000 2.862 932 W HA 0.437 5.097 4.660 -0.000 0.000 0.426 932 W C 0.270 176.552 176.519 -0.395 0.000 0.950 932 W CA -1.199 55.562 57.345 -0.974 0.000 2.150 932 W CB -1.194 27.554 29.460 -1.187 0.000 1.161 932 W HN 0.243 nan 8.180 nan 0.000 0.696 933 M N 0.508 120.141 119.600 0.054 0.000 2.248 933 M HA 0.045 4.524 4.480 -0.001 0.000 0.337 933 M C 1.474 177.947 176.300 0.289 0.000 1.121 933 M CA 0.329 55.709 55.300 0.133 0.000 1.155 933 M CB 1.207 33.845 32.600 0.065 0.000 1.514 933 M HN -0.136 nan 8.290 nan 0.000 0.452 934 I N 0.133 120.844 120.570 0.236 0.000 2.226 934 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 934 I C 0.910 177.131 176.117 0.173 0.000 1.100 934 I CA 1.011 62.450 61.300 0.231 0.000 1.374 934 I CB -0.330 37.760 38.000 0.151 0.000 1.057 934 I HN 0.661 nan 8.210 nan 0.000 0.413 935 D N 1.025 121.499 120.400 0.124 0.000 2.339 935 D HA 0.245 4.885 4.640 -0.001 0.000 0.256 935 D C 1.063 177.424 176.300 0.102 0.000 1.214 935 D CA 0.321 54.374 54.000 0.089 0.000 0.877 935 D CB 1.352 42.186 40.800 0.056 0.000 1.111 935 D HN 0.208 nan 8.370 nan 0.000 0.478 936 A N 4.101 126.980 122.820 0.099 0.000 1.972 936 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 936 A C 1.791 179.415 177.584 0.066 0.000 1.169 936 A CA 1.220 53.319 52.037 0.104 0.000 0.635 936 A CB -0.248 18.807 19.000 0.090 0.000 0.810 936 A HN 0.642 nan 8.150 nan 0.000 0.446 937 D N 0.165 120.593 120.400 0.046 0.000 2.117 937 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 937 D C 2.451 178.758 176.300 0.012 0.000 0.987 937 D CA 1.877 55.892 54.000 0.026 0.000 0.829 937 D CB -0.347 40.465 40.800 0.020 0.000 0.961 937 D HN 0.578 nan 8.370 nan 0.000 0.460 938 S N 0.106 115.815 115.700 0.016 0.000 2.481 938 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 938 S C 1.048 175.637 174.600 -0.017 0.000 0.996 938 S CA -0.014 58.186 58.200 -0.000 0.000 0.942 938 S CB -0.117 63.086 63.200 0.005 0.000 0.768 938 S HN 0.103 nan 8.310 nan 0.000 0.520 939 R N 2.886 123.383 120.500 -0.005 0.000 2.640 939 R HA 0.209 4.548 4.340 -0.001 0.000 0.270 939 R C -2.352 173.903 176.300 -0.076 0.000 1.024 939 R CA -1.290 54.788 56.100 -0.036 0.000 1.085 939 R CB -0.265 30.038 30.300 0.005 0.000 0.963 939 R HN 0.319 nan 8.270 nan 0.000 0.426 940 P HA 0.008 nan 4.420 nan 0.000 0.270 940 P C -0.852 176.334 177.300 -0.191 0.000 1.223 940 P CA 0.121 63.139 63.100 -0.137 0.000 0.785 940 P CB 0.689 32.300 31.700 -0.150 0.000 0.923 941 K N 0.779 121.084 120.400 -0.159 0.000 2.087 941 K HA 0.260 4.580 4.320 -0.001 0.000 0.255 941 K C 1.262 177.752 176.600 -0.184 0.000 0.988 941 K CA -0.509 55.671 56.287 -0.178 0.000 0.915 941 K CB 0.386 32.844 32.500 -0.071 0.000 1.043 941 K HN 0.316 nan 8.250 nan 0.000 0.457 942 F N 1.770 121.668 119.950 -0.086 0.000 2.250 942 F HA -0.249 4.277 4.527 -0.001 0.000 0.301 942 F C 2.240 177.979 175.800 -0.101 0.000 1.077 942 F CA 1.248 59.164 58.000 -0.139 0.000 1.348 942 F CB -0.056 38.868 39.000 -0.127 0.000 1.040 942 F HN 0.580 nan 8.300 nan 0.000 0.509 943 K N 0.577 121.033 120.400 0.094 0.000 2.057 943 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 943 K C 1.556 178.167 176.600 0.019 0.000 1.050 943 K CA 1.754 58.070 56.287 0.049 0.000 0.935 943 K CB -0.638 31.878 32.500 0.027 0.000 0.715 943 K HN 0.270 nan 8.250 nan 0.000 0.439 944 E N 1.248 121.438 120.200 -0.015 0.000 2.110 944 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 944 E C 2.166 178.741 176.600 -0.042 0.000 0.988 944 E CA 1.100 57.474 56.400 -0.043 0.000 0.804 944 E CB -0.193 29.465 29.700 -0.071 0.000 0.745 944 E HN 0.257 nan 8.360 nan 0.000 0.458 945 L N 0.671 121.880 121.223 -0.023 0.000 2.017 945 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 945 L C 2.623 179.617 176.870 0.206 0.000 1.073 945 L CA 1.089 55.973 54.840 0.073 0.000 0.745 945 L CB -0.515 41.524 42.059 -0.032 0.000 0.894 945 L HN 0.143 nan 8.230 nan 0.000 0.432 946 A N 0.098 122.998 122.820 0.133 0.000 1.883 946 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 946 A C 2.507 180.154 177.584 0.106 0.000 1.186 946 A CA 2.022 54.143 52.037 0.140 0.000 0.624 946 A CB -0.862 18.195 19.000 0.095 0.000 0.822 946 A HN 0.416 nan 8.150 nan 0.000 0.444 947 A N -0.756 122.091 122.820 0.046 0.000 1.969 947 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 947 A C 1.979 179.539 177.584 -0.040 0.000 1.169 947 A CA 2.104 54.145 52.037 0.006 0.000 0.635 947 A CB -0.371 18.622 19.000 -0.011 0.000 0.810 947 A HN 0.553 nan 8.150 nan 0.000 0.445 948 E N -0.831 119.315 120.200 -0.091 0.000 2.112 948 E HA -0.011 4.339 4.350 -0.001 0.000 0.190 948 E C 1.413 177.820 176.600 -0.321 0.000 0.979 948 E CA 1.026 57.279 56.400 -0.245 0.000 0.814 948 E CB -0.412 29.073 29.700 -0.359 0.000 0.762 948 E HN 0.600 nan 8.360 nan 0.000 0.460 949 F N -0.318 119.590 119.950 -0.070 0.000 2.367 949 F HA 0.033 4.560 4.527 0.000 0.000 0.298 949 F C 2.600 178.360 175.800 -0.066 0.000 1.094 949 F CA 0.819 58.778 58.000 -0.068 0.000 1.409 949 F CB -0.140 38.870 39.000 0.017 0.000 1.064 949 F HN 0.025 nan 8.300 nan 0.000 0.528 950 S N 0.565 116.332 115.700 0.112 0.000 2.383 950 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 950 S C 2.223 176.830 174.600 0.011 0.000 1.026 950 S CA 1.486 59.722 58.200 0.060 0.000 0.981 950 S CB -0.204 63.027 63.200 0.051 0.000 0.818 950 S HN 0.478 nan 8.310 nan 0.000 0.472 951 R N 0.219 120.696 120.500 -0.038 0.000 2.148 951 R HA 0.144 4.483 4.340 -0.001 0.000 0.223 951 R C 2.153 178.403 176.300 -0.082 0.000 1.088 951 R CA 1.310 57.378 56.100 -0.054 0.000 0.985 951 R CB -0.400 29.856 30.300 -0.074 0.000 0.880 951 R HN 0.379 nan 8.270 nan 0.000 0.451 952 M N 0.837 120.325 119.600 -0.185 0.000 2.349 952 M HA 0.104 4.584 4.480 -0.001 0.000 0.266 952 M C 2.265 178.578 176.300 0.023 0.000 1.076 952 M CA 1.329 56.474 55.300 -0.257 0.000 1.126 952 M CB 0.031 32.334 32.600 -0.496 0.000 1.392 952 M HN 0.407 nan 8.290 nan 0.000 0.440 953 A N 0.432 123.271 122.820 0.031 0.000 2.119 953 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 953 A C 2.036 179.646 177.584 0.044 0.000 1.153 953 A CA 1.090 53.153 52.037 0.043 0.000 0.692 953 A CB -0.450 18.570 19.000 0.034 0.000 0.799 953 A HN 0.421 nan 8.150 nan 0.000 0.458 954 R N -0.862 119.667 120.500 0.048 0.000 2.236 954 R HA 0.011 4.351 4.340 -0.001 0.000 0.208 954 R C -0.196 176.143 176.300 0.066 0.000 1.036 954 R CA 1.093 57.221 56.100 0.048 0.000 1.001 954 R CB 0.146 30.471 30.300 0.041 0.000 0.896 954 R HN 0.334 nan 8.270 nan 0.000 0.464 955 D N -0.873 119.594 120.400 0.112 0.000 2.714 955 D HA 0.110 4.750 4.640 -0.001 0.000 0.264 955 D C -2.028 174.377 176.300 0.175 0.000 1.231 955 D CA -1.894 52.178 54.000 0.121 0.000 0.802 955 D CB 1.034 41.908 40.800 0.123 0.000 1.319 955 D HN -0.167 nan 8.370 nan 0.000 0.528 956 P HA -0.170 nan 4.420 nan 0.000 0.215 956 P C 1.116 178.478 177.300 0.104 0.000 1.153 956 P CA 1.003 64.179 63.100 0.127 0.000 0.853 956 P CB 0.385 32.115 31.700 0.050 0.000 0.788 957 Q N -0.840 118.986 119.800 0.043 0.000 2.541 957 Q HA -0.056 4.283 4.340 -0.001 0.000 0.215 957 Q C 2.261 178.236 176.000 -0.042 0.000 0.977 957 Q CA 0.332 56.139 55.803 0.007 0.000 0.934 957 Q CB -0.277 28.459 28.738 -0.004 0.000 0.988 957 Q HN 0.280 nan 8.270 nan 0.000 0.521 958 R N -0.627 119.820 120.500 -0.088 0.000 2.210 958 R HA -0.038 4.301 4.340 -0.001 0.000 0.203 958 R C 0.608 176.623 176.300 -0.475 0.000 1.010 958 R CA 0.781 56.690 56.100 -0.319 0.000 1.008 958 R CB 0.417 30.437 30.300 -0.466 0.000 0.923 958 R HN 0.265 nan 8.270 nan 0.000 0.469 959 Y N -0.843 119.463 120.300 0.011 0.000 2.430 959 Y HA 0.332 4.881 4.550 -0.001 0.000 0.254 959 Y C -0.032 175.883 175.900 0.027 0.000 1.088 959 Y CA -0.310 57.802 58.100 0.020 0.000 1.267 959 Y CB 1.049 39.526 38.460 0.028 0.000 1.204 959 Y HN -0.156 nan 8.280 nan 0.000 0.515 960 L N 0.761 122.061 121.223 0.129 0.000 2.410 960 L HA 0.584 4.923 4.340 -0.001 0.000 0.270 960 L C -1.233 175.661 176.870 0.041 0.000 0.983 960 L CA -1.054 53.831 54.840 0.075 0.000 0.822 960 L CB 2.569 44.663 42.059 0.059 0.000 1.285 960 L HN -0.371 nan 8.230 nan 0.000 0.409 961 V N 4.273 124.208 119.914 0.034 0.000 2.313 961 V HA 0.409 4.529 4.120 -0.001 0.000 0.278 961 V C -0.188 175.933 176.094 0.045 0.000 1.017 961 V CA -0.254 62.061 62.300 0.025 0.000 0.823 961 V CB 1.347 33.176 31.823 0.009 0.000 1.010 961 V HN 0.446 nan 8.190 nan 0.000 0.443 962 I N 4.315 124.914 120.570 0.049 0.000 2.354 962 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 962 I C 0.608 176.743 176.117 0.031 0.000 0.989 962 I CA 0.155 61.496 61.300 0.068 0.000 1.188 962 I CB 1.608 39.670 38.000 0.102 0.000 1.342 962 I HN 0.592 nan 8.210 nan 0.000 0.457 963 Q N 0.000 119.810 119.800 0.017 0.000 2.315 963 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 963 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 963 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 963 Q HN 0.000 nan 8.270 nan 0.000 0.481