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 3nms_1_B DATA FIRST_RESID 729 DATA SEQUENCE LDEDIIAEEN IVSRSEFPES WLWNVEDLKE PPKNGISTKL MNIFLKDSIT DATA SEQUENCE TWEILAVSMS DKKGICVADP FEVTVMQDFF IDLRLPYSVV RNEQVEIRAV DATA SEQUENCE LYNYRQNQEL KVRVELLHNP AFCSLATTKR RHQQTVTIPP KSSLSVPYVI DATA SEQUENCE VPLKTGLQEV EVKAAVYHHF ISDGVRKSLK VVPE 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 729 L HA 0.000 nan 4.340 nan 0.000 0.249 729 L C 0.000 176.921 176.870 0.084 0.000 1.165 729 L CA 0.000 54.877 54.840 0.061 0.000 0.813 729 L CB 0.000 42.089 42.059 0.051 0.000 0.961 730 D N -1.081 119.384 120.400 0.108 0.000 3.321 730 D HA -0.044 4.594 4.640 -0.002 0.000 0.516 730 D C 0.162 176.546 176.300 0.140 0.000 0.678 730 D CA -0.032 54.046 54.000 0.129 0.000 1.004 730 D CB 0.326 41.173 40.800 0.077 0.000 1.598 730 D HN 0.474 nan 8.370 nan 0.000 0.266 731 E N 1.030 121.297 120.200 0.112 0.000 2.422 731 E HA 0.011 4.360 4.350 -0.002 0.000 0.260 731 E C -0.245 176.468 176.600 0.188 0.000 1.108 731 E CA -0.010 56.450 56.400 0.100 0.000 0.943 731 E CB 0.432 30.172 29.700 0.066 0.000 0.961 731 E HN 0.135 nan 8.360 nan 0.000 0.443 732 D N 2.496 123.021 120.400 0.209 0.000 2.892 732 D HA 0.030 4.668 4.640 -0.002 0.000 0.229 732 D C -0.587 175.868 176.300 0.260 0.000 1.124 732 D CA 0.867 55.102 54.000 0.392 0.000 1.060 732 D CB -0.603 40.467 40.800 0.450 0.000 1.182 732 D HN 0.267 nan 8.370 nan 0.000 0.439 733 I N 0.005 120.500 120.570 -0.126 0.000 2.897 733 I HA 0.143 4.312 4.170 -0.002 0.000 0.299 733 I C -1.143 174.546 176.117 -0.713 0.000 1.527 733 I CA -0.892 60.111 61.300 -0.495 0.000 0.979 733 I CB 1.477 39.483 38.000 0.011 0.000 1.360 733 I HN -0.328 nan 8.210 nan 0.000 0.495 734 I N 4.485 124.648 120.570 -0.678 0.000 2.882 734 I HA 0.479 4.648 4.170 -0.002 0.000 0.286 734 I C 0.742 176.764 176.117 -0.158 0.000 1.139 734 I CA 0.236 61.318 61.300 -0.363 0.000 1.379 734 I CB 0.736 38.586 38.000 -0.251 0.000 1.410 734 I HN 0.537 nan 8.210 nan 0.000 0.594 735 A N 3.292 126.076 122.820 -0.059 0.000 2.312 735 A HA 0.353 4.672 4.320 -0.002 0.000 0.328 735 A C 1.103 178.680 177.584 -0.012 0.000 1.158 735 A CA -0.508 51.518 52.037 -0.019 0.000 0.821 735 A CB 0.682 19.691 19.000 0.014 0.000 1.170 735 A HN 0.824 nan 8.150 nan 0.000 0.490 736 E N 1.143 121.340 120.200 -0.005 0.000 2.209 736 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 736 E C 0.986 177.596 176.600 0.016 0.000 0.993 736 E CA 1.773 58.176 56.400 0.005 0.000 0.819 736 E CB 0.068 29.775 29.700 0.012 0.000 0.745 736 E HN 0.799 nan 8.360 nan 0.000 0.477 737 E N 0.395 120.606 120.200 0.019 0.000 2.209 737 E HA -0.126 4.223 4.350 -0.002 0.000 0.196 737 E C 1.645 178.260 176.600 0.025 0.000 0.993 737 E CA 1.090 57.504 56.400 0.023 0.000 0.819 737 E CB -0.028 29.686 29.700 0.024 0.000 0.745 737 E HN 0.213 nan 8.360 nan 0.000 0.477 738 N N -0.254 118.461 118.700 0.025 0.000 2.388 738 N HA 0.085 4.824 4.740 -0.002 0.000 0.176 738 N C -0.063 175.466 175.510 0.032 0.000 1.062 738 N CA 0.095 53.164 53.050 0.032 0.000 0.895 738 N CB 0.429 38.940 38.487 0.041 0.000 1.018 738 N HN 0.146 nan 8.380 nan 0.000 0.456 739 I N 2.348 122.934 120.570 0.027 0.000 2.577 739 I HA -0.031 4.138 4.170 -0.002 0.000 0.299 739 I C -0.229 175.911 176.117 0.038 0.000 1.157 739 I CA 0.012 61.332 61.300 0.033 0.000 1.418 739 I CB -0.005 38.014 38.000 0.031 0.000 1.467 739 I HN -0.297 nan 8.210 nan 0.000 0.624 740 V N 6.179 126.115 119.914 0.038 0.000 2.356 740 V HA 0.077 4.196 4.120 -0.002 0.000 0.258 740 V C 0.712 176.826 176.094 0.033 0.000 1.065 740 V CA -0.606 61.712 62.300 0.029 0.000 0.935 740 V CB 0.170 32.005 31.823 0.021 0.000 1.061 740 V HN 0.790 nan 8.190 nan 0.000 0.484 741 S N 5.742 121.464 115.700 0.036 0.000 2.563 741 S HA 0.306 4.775 4.470 -0.002 0.000 0.284 741 S C 0.467 175.077 174.600 0.017 0.000 1.331 741 S CA -0.699 57.530 58.200 0.048 0.000 1.047 741 S CB 0.485 63.722 63.200 0.063 0.000 0.859 741 S HN 0.710 nan 8.310 nan 0.000 0.514 742 R N 1.070 121.592 120.500 0.036 0.000 2.905 742 R HA 0.226 4.565 4.340 -0.002 0.000 0.273 742 R C 1.075 177.286 176.300 -0.148 0.000 1.033 742 R CA 0.466 56.543 56.100 -0.038 0.000 1.182 742 R CB 0.003 30.344 30.300 0.068 0.000 1.097 742 R HN 0.994 nan 8.270 nan 0.000 0.504 743 S N -1.785 113.620 115.700 -0.492 0.000 2.126 743 S HA -0.038 4.431 4.470 -0.002 0.000 0.242 743 S C -0.273 173.745 174.600 -0.970 0.000 0.898 743 S CA -0.646 57.200 58.200 -0.590 0.000 1.395 743 S CB 0.077 63.135 63.200 -0.238 0.000 0.966 743 S HN 0.599 nan 8.310 nan 0.000 0.435 744 E N 1.965 121.697 120.200 -0.779 0.000 1.861 744 E HA 0.298 4.647 4.350 -0.002 0.000 0.263 744 E C -1.462 174.848 176.600 -0.483 0.000 1.137 744 E CA -0.287 55.810 56.400 -0.506 0.000 0.944 744 E CB -0.116 29.411 29.700 -0.289 0.000 1.092 744 E HN 0.475 nan 8.360 nan 0.000 0.420 745 F N 2.644 122.621 119.950 0.045 0.000 2.395 745 F HA 0.300 4.825 4.527 -0.002 0.000 0.347 745 F C -1.889 173.988 175.800 0.128 0.000 1.157 745 F CA -2.774 55.284 58.000 0.097 0.000 1.272 745 F CB -0.083 38.960 39.000 0.071 0.000 1.607 745 F HN 0.148 nan 8.300 nan 0.000 0.571 746 P HA 0.144 nan 4.420 nan 0.000 0.271 746 P C 0.605 178.159 177.300 0.422 0.000 1.216 746 P CA -0.109 63.153 63.100 0.270 0.000 0.771 746 P CB 0.990 32.813 31.700 0.206 0.000 0.864 747 E N 0.226 120.621 120.200 0.325 0.000 2.285 747 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 747 E C 0.486 177.297 176.600 0.352 0.000 0.997 747 E CA 0.624 57.230 56.400 0.343 0.000 0.845 747 E CB 0.166 29.988 29.700 0.202 0.000 0.782 747 E HN 0.549 nan 8.360 nan 0.000 0.491 748 S N -0.325 115.533 115.700 0.263 0.000 2.607 748 S HA 0.623 5.092 4.470 -0.002 0.000 0.273 748 S C -1.472 173.264 174.600 0.227 0.000 1.148 748 S CA -1.054 57.237 58.200 0.153 0.000 0.833 748 S CB 1.856 65.080 63.200 0.040 0.000 1.130 748 S HN 0.354 nan 8.310 nan 0.000 0.470 749 W N -0.205 121.047 121.300 -0.080 0.000 3.027 749 W HA 0.477 5.136 4.660 -0.002 0.000 0.363 749 W C -1.080 175.415 176.519 -0.039 0.000 1.029 749 W CA -0.630 56.670 57.345 -0.074 0.000 1.062 749 W CB -0.077 29.280 29.460 -0.171 0.000 1.483 749 W HN 1.529 nan 8.180 nan 0.000 0.553 750 L N 0.961 122.299 121.223 0.193 0.000 4.192 750 L HA -0.171 4.167 4.340 -0.002 0.000 0.403 750 L C -0.200 176.685 176.870 0.024 0.000 1.163 750 L CA 0.357 55.184 54.840 -0.020 0.000 0.937 750 L CB -1.696 39.953 42.059 -0.683 0.000 2.134 750 L HN 0.682 nan 8.230 nan 0.000 0.754 751 W N 3.055 124.317 121.300 -0.063 0.000 1.606 751 W HA 0.269 4.929 4.660 -0.001 0.000 0.455 751 W C 0.439 176.948 176.519 -0.018 0.000 0.711 751 W CA -0.198 57.116 57.345 -0.051 0.000 1.876 751 W CB -0.029 29.413 29.460 -0.029 0.000 1.776 751 W HN 0.372 nan 8.180 nan 0.000 0.229 752 N N 1.098 119.756 118.700 -0.070 0.000 2.681 752 N HA 0.496 5.235 4.740 -0.002 0.000 0.311 752 N C -1.061 174.342 175.510 -0.178 0.000 1.303 752 N CA -0.694 52.313 53.050 -0.073 0.000 0.926 752 N CB 1.219 39.694 38.487 -0.019 0.000 1.136 752 N HN -0.090 nan 8.380 nan 0.000 0.592 753 V N 0.685 120.532 119.914 -0.111 0.000 2.757 753 V HA 0.153 4.272 4.120 -0.002 0.000 0.262 753 V C -0.778 175.271 176.094 -0.074 0.000 0.971 753 V CA -0.703 61.523 62.300 -0.124 0.000 0.906 753 V CB 1.145 32.898 31.823 -0.118 0.000 1.056 753 V HN 0.446 nan 8.190 nan 0.000 0.489 754 E N 1.707 121.865 120.200 -0.069 0.000 2.292 754 E HA 0.609 4.958 4.350 -0.002 0.000 0.258 754 E C -0.973 175.600 176.600 -0.046 0.000 1.115 754 E CA -0.661 55.711 56.400 -0.046 0.000 0.929 754 E CB 1.617 31.294 29.700 -0.038 0.000 1.161 754 E HN 0.458 nan 8.360 nan 0.000 0.453 755 D N 0.590 120.969 120.400 -0.034 0.000 2.788 755 D HA 0.257 4.896 4.640 -0.002 0.000 0.247 755 D C -0.551 175.732 176.300 -0.027 0.000 1.236 755 D CA -0.466 53.515 54.000 -0.032 0.000 0.898 755 D CB 1.214 41.998 40.800 -0.026 0.000 1.401 755 D HN 0.170 nan 8.370 nan 0.000 0.549 756 L N 3.407 124.613 121.223 -0.030 0.000 2.382 756 L HA 0.192 4.530 4.340 -0.002 0.000 0.259 756 L C 1.409 178.265 176.870 -0.022 0.000 1.291 756 L CA 0.037 54.861 54.840 -0.027 0.000 1.176 756 L CB -0.127 41.914 42.059 -0.030 0.000 1.373 756 L HN 0.073 nan 8.230 nan 0.000 0.426 757 K N 0.920 121.309 120.400 -0.018 0.000 2.437 757 K HA 0.127 4.446 4.320 -0.002 0.000 0.198 757 K C 0.201 176.793 176.600 -0.013 0.000 1.024 757 K CA -0.012 56.266 56.287 -0.015 0.000 1.148 757 K CB 0.348 32.840 32.500 -0.012 0.000 0.860 757 K HN 0.490 nan 8.250 nan 0.000 0.515 758 E N 1.114 121.305 120.200 -0.015 0.000 2.345 758 E HA 0.135 4.483 4.350 -0.002 0.000 0.259 758 E C -2.479 174.113 176.600 -0.013 0.000 1.117 758 E CA -2.140 54.251 56.400 -0.014 0.000 0.913 758 E CB -0.044 29.646 29.700 -0.016 0.000 1.057 758 E HN -0.125 nan 8.360 nan 0.000 0.432 759 P HA 0.165 nan 4.420 nan 0.000 0.274 759 P C -2.441 174.851 177.300 -0.013 0.000 1.291 759 P CA -1.084 62.009 63.100 -0.011 0.000 0.815 759 P CB -0.097 31.597 31.700 -0.009 0.000 0.897 760 P HA 0.083 nan 4.420 nan 0.000 0.266 760 P C -0.440 176.851 177.300 -0.014 0.000 1.195 760 P CA 0.320 63.411 63.100 -0.015 0.000 0.768 760 P CB 0.600 32.291 31.700 -0.014 0.000 0.838 761 K N 2.952 123.342 120.400 -0.016 0.000 2.640 761 K HA 0.237 4.556 4.320 -0.002 0.000 0.245 761 K C -0.556 176.035 176.600 -0.015 0.000 0.962 761 K CA -0.606 55.672 56.287 -0.014 0.000 0.896 761 K CB 1.123 33.614 32.500 -0.014 0.000 1.147 761 K HN 0.302 nan 8.250 nan 0.000 0.445 762 N N 1.452 120.143 118.700 -0.014 0.000 2.815 762 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 762 N C 0.685 176.186 175.510 -0.015 0.000 1.114 762 N CA 1.419 54.461 53.050 -0.014 0.000 0.717 762 N CB -1.357 37.121 38.487 -0.015 0.000 1.074 762 N HN 1.107 nan 8.380 nan 0.000 0.555 763 G N -1.491 107.300 108.800 -0.015 0.000 2.220 763 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.269 763 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.269 763 G C 0.056 174.945 174.900 -0.018 0.000 0.977 763 G CA 0.632 45.723 45.100 -0.015 0.000 0.634 763 G HN 0.411 nan 8.290 nan 0.000 0.539 764 I N 1.846 122.404 120.570 -0.020 0.000 2.325 764 I HA 0.486 4.654 4.170 -0.002 0.000 0.291 764 I C 0.655 176.758 176.117 -0.024 0.000 1.019 764 I CA -0.676 60.610 61.300 -0.024 0.000 1.302 764 I CB 1.062 39.046 38.000 -0.026 0.000 1.401 764 I HN 0.022 nan 8.210 nan 0.000 0.485 765 S N 4.652 120.336 115.700 -0.026 0.000 2.525 765 S HA 0.544 5.013 4.470 -0.002 0.000 0.278 765 S C 0.075 174.656 174.600 -0.030 0.000 1.234 765 S CA -0.302 57.883 58.200 -0.026 0.000 1.058 765 S CB 0.789 63.974 63.200 -0.025 0.000 0.983 765 S HN 0.634 nan 8.310 nan 0.000 0.495 766 T N 3.667 118.204 114.554 -0.029 0.000 2.807 766 T HA 0.432 4.781 4.350 -0.002 0.000 0.279 766 T C -0.569 174.113 174.700 -0.030 0.000 0.993 766 T CA -0.770 61.311 62.100 -0.033 0.000 0.970 766 T CB 1.221 70.070 68.868 -0.032 0.000 0.950 766 T HN 0.489 nan 8.240 nan 0.000 0.441 767 K N 4.030 124.410 120.400 -0.033 0.000 2.483 767 K HA 0.461 4.780 4.320 -0.002 0.000 0.256 767 K C -0.757 175.826 176.600 -0.028 0.000 0.961 767 K CA -0.726 55.544 56.287 -0.028 0.000 0.873 767 K CB 0.787 33.270 32.500 -0.028 0.000 1.107 767 K HN 0.532 nan 8.250 nan 0.000 0.432 768 L N 5.338 126.548 121.223 -0.023 0.000 2.367 768 L HA 0.259 4.598 4.340 -0.002 0.000 0.275 768 L C 0.184 177.045 176.870 -0.016 0.000 1.129 768 L CA 0.143 54.971 54.840 -0.020 0.000 0.839 768 L CB 0.913 42.961 42.059 -0.017 0.000 1.133 768 L HN 0.680 nan 8.230 nan 0.000 0.453 769 M N 3.148 122.740 119.600 -0.014 0.000 2.528 769 M HA 0.329 4.808 4.480 -0.002 0.000 0.321 769 M C -0.885 175.404 176.300 -0.018 0.000 1.153 769 M CA -0.777 54.519 55.300 -0.008 0.000 0.951 769 M CB 2.241 34.841 32.600 0.001 0.000 1.705 769 M HN 0.434 nan 8.290 nan 0.000 0.451 770 N N 2.747 121.432 118.700 -0.026 0.000 2.400 770 N HA 0.732 5.471 4.740 -0.002 0.000 0.288 770 N C -1.430 174.031 175.510 -0.083 0.000 1.024 770 N CA -0.341 52.654 53.050 -0.090 0.000 0.894 770 N CB 1.231 39.656 38.487 -0.104 0.000 1.173 770 N HN 0.609 nan 8.380 nan 0.000 0.487 771 I N -1.116 119.357 120.570 -0.162 0.000 2.644 771 I HA 0.535 4.703 4.170 -0.002 0.000 0.291 771 I C -1.509 174.488 176.117 -0.201 0.000 1.180 771 I CA -0.849 60.428 61.300 -0.038 0.000 1.040 771 I CB 1.385 39.480 38.000 0.158 0.000 1.255 771 I HN 0.186 nan 8.210 nan 0.000 0.422 772 F N 6.073 126.031 119.950 0.014 0.000 2.411 772 F HA 0.519 5.045 4.527 -0.002 0.000 0.355 772 F C 0.497 176.180 175.800 -0.196 0.000 1.117 772 F CA -0.448 57.515 58.000 -0.061 0.000 1.139 772 F CB 1.256 40.205 39.000 -0.084 0.000 1.120 772 F HN 0.348 nan 8.300 nan 0.000 0.493 773 L N 3.779 125.003 121.223 0.002 0.000 2.473 773 L HA 0.087 4.426 4.340 -0.002 0.000 0.265 773 L C 0.428 177.127 176.870 -0.285 0.000 1.243 773 L CA -0.223 54.551 54.840 -0.110 0.000 0.822 773 L CB 0.285 42.436 42.059 0.154 0.000 1.101 773 L HN 0.451 nan 8.230 nan 0.000 0.507 774 K N 0.511 120.703 120.400 -0.346 0.000 2.123 774 K HA 0.180 4.498 4.320 -0.002 0.000 0.248 774 K C 0.312 176.969 176.600 0.095 0.000 0.969 774 K CA -0.620 55.501 56.287 -0.276 0.000 0.882 774 K CB 0.995 33.169 32.500 -0.543 0.000 1.080 774 K HN 0.355 nan 8.250 nan 0.000 0.441 775 D N 0.353 120.759 120.400 0.010 0.000 2.178 775 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 775 D C -0.118 176.278 176.300 0.161 0.000 0.980 775 D CA 1.032 55.053 54.000 0.036 0.000 0.842 775 D CB -0.083 40.641 40.800 -0.127 0.000 0.948 775 D HN 0.324 nan 8.370 nan 0.000 0.472 776 S N 0.390 116.267 115.700 0.294 0.000 2.563 776 S HA -0.015 4.454 4.470 -0.002 0.000 0.294 776 S C 0.644 175.184 174.600 -0.099 0.000 1.279 776 S CA -0.187 58.147 58.200 0.223 0.000 1.069 776 S CB 0.479 63.811 63.200 0.221 0.000 0.828 776 S HN 0.145 nan 8.310 nan 0.000 0.497 777 I N 3.572 124.010 120.570 -0.218 0.000 2.260 777 I HA 0.213 4.382 4.170 -0.002 0.000 0.297 777 I C 0.668 176.502 176.117 -0.470 0.000 1.143 777 I CA 0.426 61.492 61.300 -0.390 0.000 1.271 777 I CB 0.057 37.672 38.000 -0.642 0.000 1.461 777 I HN 0.671 nan 8.210 nan 0.000 0.530 778 T N 2.500 116.775 114.554 -0.466 0.000 2.647 778 T HA 0.354 4.703 4.350 -0.002 0.000 0.302 778 T C -0.812 173.606 174.700 -0.469 0.000 1.389 778 T CA -0.353 61.465 62.100 -0.470 0.000 1.037 778 T CB 1.529 70.067 68.868 -0.551 0.000 1.755 778 T HN 0.207 nan 8.240 nan 0.000 0.467 779 T N 1.579 115.889 114.554 -0.407 0.000 2.794 779 T HA 0.563 4.912 4.350 -0.002 0.000 0.280 779 T C -1.001 173.510 174.700 -0.315 0.000 0.987 779 T CA -0.224 61.692 62.100 -0.308 0.000 0.993 779 T CB 0.465 69.231 68.868 -0.170 0.000 0.939 779 T HN 0.417 nan 8.240 nan 0.000 0.449 780 W N 1.545 122.834 121.300 -0.018 0.000 2.448 780 W HA 0.492 5.151 4.660 -0.002 0.000 0.339 780 W C 0.643 177.099 176.519 -0.104 0.000 1.124 780 W CA -0.789 56.555 57.345 -0.002 0.000 1.262 780 W CB 0.821 30.337 29.460 0.094 0.000 1.251 780 W HN 0.579 nan 8.180 nan 0.000 0.597 781 E N 3.080 123.409 120.200 0.215 0.000 2.235 781 E HA 0.284 4.633 4.350 -0.002 0.000 0.252 781 E C -0.968 175.625 176.600 -0.011 0.000 0.886 781 E CA -0.445 55.979 56.400 0.040 0.000 0.767 781 E CB 0.555 30.281 29.700 0.044 0.000 1.205 781 E HN 0.330 nan 8.360 nan 0.000 0.421 782 I N 4.727 125.266 120.570 -0.051 0.000 2.441 782 I HA 0.188 4.357 4.170 -0.002 0.000 0.287 782 I C -0.382 175.744 176.117 0.015 0.000 1.049 782 I CA -0.657 60.615 61.300 -0.047 0.000 1.381 782 I CB 0.787 38.813 38.000 0.043 0.000 1.409 782 I HN 0.544 nan 8.210 nan 0.000 0.523 783 L N 6.593 127.799 121.223 -0.028 0.000 2.362 783 L HA 0.804 5.142 4.340 -0.002 0.000 0.271 783 L C -0.584 176.259 176.870 -0.045 0.000 1.002 783 L CA -0.632 54.201 54.840 -0.012 0.000 0.818 783 L CB 1.557 43.614 42.059 -0.004 0.000 1.298 783 L HN 0.705 nan 8.230 nan 0.000 0.420 784 A N 4.358 127.156 122.820 -0.037 0.000 2.427 784 A HA 0.811 5.130 4.320 -0.002 0.000 0.298 784 A C -1.694 175.853 177.584 -0.061 0.000 1.036 784 A CA -0.477 51.522 52.037 -0.063 0.000 0.701 784 A CB 1.695 20.667 19.000 -0.046 0.000 1.250 784 A HN 0.451 nan 8.150 nan 0.000 0.412 785 V N 1.672 121.535 119.914 -0.085 0.000 2.656 785 V HA 0.775 4.894 4.120 -0.002 0.000 0.307 785 V C 0.244 176.293 176.094 -0.075 0.000 1.051 785 V CA -0.262 61.996 62.300 -0.071 0.000 0.893 785 V CB 2.027 33.805 31.823 -0.075 0.000 0.999 785 V HN 1.161 nan 8.190 nan 0.000 0.426 786 S N 4.994 120.659 115.700 -0.057 0.000 2.532 786 S HA 0.905 5.374 4.470 -0.002 0.000 0.301 786 S C -0.930 173.642 174.600 -0.046 0.000 1.083 786 S CA -0.641 57.526 58.200 -0.055 0.000 1.025 786 S CB 1.793 64.964 63.200 -0.048 0.000 1.056 786 S HN 0.704 nan 8.310 nan 0.000 0.494 787 M N 3.183 122.756 119.600 -0.046 0.000 2.393 787 M HA 0.622 5.101 4.480 -0.002 0.000 0.299 787 M C -1.199 175.082 176.300 -0.033 0.000 1.103 787 M CA 0.076 55.353 55.300 -0.037 0.000 0.910 787 M CB 2.265 34.842 32.600 -0.039 0.000 1.659 787 M HN 0.788 nan 8.290 nan 0.000 0.445 788 S N 2.866 118.550 115.700 -0.027 0.000 2.511 788 S HA 0.279 4.748 4.470 -0.002 0.000 0.233 788 S C 0.072 174.660 174.600 -0.019 0.000 1.104 788 S CA -0.285 57.901 58.200 -0.024 0.000 1.129 788 S CB 0.202 63.388 63.200 -0.024 0.000 1.159 788 S HN 0.897 nan 8.310 nan 0.000 0.451 789 D N 4.087 124.477 120.400 -0.017 0.000 2.664 789 D HA -0.307 4.332 4.640 -0.002 0.000 0.195 789 D C 1.309 177.601 176.300 -0.013 0.000 1.063 789 D CA 1.954 55.945 54.000 -0.014 0.000 0.935 789 D CB -0.098 40.694 40.800 -0.013 0.000 0.877 789 D HN 0.684 nan 8.370 nan 0.000 0.464 790 K N -0.794 119.598 120.400 -0.014 0.000 2.078 790 K HA 0.106 4.424 4.320 -0.002 0.000 0.203 790 K C 1.799 178.392 176.600 -0.013 0.000 1.043 790 K CA 0.593 56.872 56.287 -0.013 0.000 0.960 790 K CB 0.213 32.705 32.500 -0.013 0.000 0.761 790 K HN -0.051 nan 8.250 nan 0.000 0.448 791 K N -0.037 120.354 120.400 -0.015 0.000 2.354 791 K HA 0.174 4.492 4.320 -0.002 0.000 0.194 791 K C 0.699 177.289 176.600 -0.016 0.000 1.038 791 K CA 0.572 56.850 56.287 -0.015 0.000 1.052 791 K CB 1.345 33.835 32.500 -0.017 0.000 0.861 791 K HN 0.372 nan 8.250 nan 0.000 0.535 792 G N 1.733 110.523 108.800 -0.017 0.000 2.587 792 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.212 792 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.212 792 G C -0.673 174.215 174.900 -0.020 0.000 1.327 792 G CA -0.450 44.640 45.100 -0.017 0.000 0.898 792 G HN 0.177 nan 8.290 nan 0.000 0.551 793 I N 0.926 121.485 120.570 -0.018 0.000 2.363 793 I HA 0.459 4.628 4.170 -0.002 0.000 0.292 793 I C 0.933 177.037 176.117 -0.022 0.000 1.075 793 I CA -0.421 60.866 61.300 -0.021 0.000 1.333 793 I CB -0.171 37.818 38.000 -0.018 0.000 1.415 793 I HN 0.766 nan 8.210 nan 0.000 0.502 794 C N 6.251 125.535 119.300 -0.027 0.000 2.382 794 C HA 0.514 4.973 4.460 -0.002 0.000 0.363 794 C C 0.525 175.499 174.990 -0.026 0.000 1.213 794 C CA -0.364 58.638 59.018 -0.026 0.000 2.363 794 C CB 1.154 28.876 27.740 -0.031 0.000 2.397 794 C HN 0.586 nan 8.230 nan 0.000 0.573 795 V N 4.335 124.237 119.914 -0.020 0.000 2.575 795 V HA 0.316 4.434 4.120 -0.002 0.000 0.281 795 V C 0.735 176.822 176.094 -0.012 0.000 1.087 795 V CA -0.146 62.145 62.300 -0.016 0.000 1.193 795 V CB -0.077 31.740 31.823 -0.009 0.000 1.426 795 V HN 1.149 nan 8.190 nan 0.000 0.623 796 A N 1.095 123.904 122.820 -0.018 0.000 2.632 796 A HA 0.011 4.330 4.320 -0.002 0.000 0.231 796 A C 0.690 178.277 177.584 0.004 0.000 1.027 796 A CA 0.649 52.678 52.037 -0.013 0.000 0.759 796 A CB -0.014 18.974 19.000 -0.021 0.000 0.939 796 A HN 0.622 nan 8.150 nan 0.000 0.505 797 D N 1.960 122.367 120.400 0.011 0.000 2.319 797 D HA 0.199 4.838 4.640 -0.002 0.000 0.235 797 D C -1.956 174.380 176.300 0.059 0.000 1.304 797 D CA 0.203 54.222 54.000 0.031 0.000 0.894 797 D CB -0.193 40.627 40.800 0.034 0.000 1.183 797 D HN 0.392 nan 8.370 nan 0.000 0.472 798 P HA 0.304 nan 4.420 nan 0.000 0.278 798 P C -0.747 176.664 177.300 0.185 0.000 1.266 798 P CA -0.441 62.715 63.100 0.094 0.000 0.807 798 P CB 0.509 32.245 31.700 0.059 0.000 1.094 799 F N -0.511 119.442 119.950 0.005 0.000 2.581 799 F HA 0.448 4.974 4.527 -0.001 0.000 0.311 799 F C -1.016 174.804 175.800 0.034 0.000 1.113 799 F CA -1.083 56.925 58.000 0.012 0.000 0.935 799 F CB 1.855 40.857 39.000 0.003 0.000 1.232 799 F HN 0.222 nan 8.300 nan 0.000 0.445 800 E N 4.076 124.024 120.200 -0.421 0.000 2.175 800 E HA 0.595 4.944 4.350 -0.002 0.000 0.278 800 E C -1.438 174.778 176.600 -0.641 0.000 0.969 800 E CA -0.864 55.272 56.400 -0.441 0.000 0.796 800 E CB 2.168 31.783 29.700 -0.142 0.000 1.104 800 E HN 0.494 nan 8.360 nan 0.000 0.395 801 V N 3.584 123.246 119.914 -0.421 0.000 2.340 801 V HA 0.176 4.295 4.120 -0.002 0.000 0.277 801 V C -0.253 175.804 176.094 -0.062 0.000 1.017 801 V CA -0.772 61.386 62.300 -0.237 0.000 0.820 801 V CB 1.387 33.125 31.823 -0.141 0.000 1.028 801 V HN 0.665 nan 8.190 nan 0.000 0.436 802 T N 4.419 118.933 114.554 -0.067 0.000 2.761 802 T HA 0.399 4.748 4.350 -0.002 0.000 0.296 802 T C 0.112 174.787 174.700 -0.042 0.000 0.934 802 T CA -0.152 61.902 62.100 -0.078 0.000 1.091 802 T CB 1.179 69.998 68.868 -0.083 0.000 0.896 802 T HN 0.369 nan 8.240 nan 0.000 0.515 803 V N 5.588 125.452 119.914 -0.084 0.000 2.350 803 V HA 0.556 4.675 4.120 -0.002 0.000 0.276 803 V C 0.044 176.092 176.094 -0.076 0.000 1.028 803 V CA -0.550 61.726 62.300 -0.040 0.000 0.860 803 V CB 0.793 32.602 31.823 -0.023 0.000 0.990 803 V HN 0.868 nan 8.190 nan 0.000 0.453 804 M N 3.505 123.101 119.600 -0.007 0.000 2.716 804 M HA 0.595 5.074 4.480 -0.002 0.000 0.278 804 M C -1.178 175.205 176.300 0.137 0.000 1.281 804 M CA -0.554 54.770 55.300 0.041 0.000 0.814 804 M CB 3.168 35.781 32.600 0.023 0.000 1.719 804 M HN 0.724 nan 8.290 nan 0.000 0.457 805 Q N -0.583 119.384 119.800 0.278 0.000 2.590 805 Q HA 0.257 4.595 4.340 -0.002 0.000 0.295 805 Q C -1.168 175.015 176.000 0.305 0.000 0.973 805 Q CA -0.619 55.364 55.803 0.299 0.000 0.768 805 Q CB 2.030 31.004 28.738 0.393 0.000 1.479 805 Q HN 0.650 nan 8.270 nan 0.000 0.419 806 D N 0.082 120.611 120.400 0.216 0.000 2.327 806 D HA 0.129 4.768 4.640 -0.002 0.000 0.205 806 D C -0.555 175.804 176.300 0.097 0.000 0.989 806 D CA 0.889 54.991 54.000 0.169 0.000 0.873 806 D CB 0.541 41.411 40.800 0.117 0.000 0.955 806 D HN 0.256 nan 8.370 nan 0.000 0.515 807 F N 1.304 121.196 119.950 -0.096 0.000 2.604 807 F HA 0.445 4.971 4.527 -0.002 0.000 0.316 807 F C -1.972 173.787 175.800 -0.069 0.000 1.136 807 F CA -1.136 56.724 58.000 -0.233 0.000 0.989 807 F CB 1.226 40.113 39.000 -0.188 0.000 1.258 807 F HN -0.199 nan 8.300 nan 0.000 0.451 808 F N 5.103 124.638 119.950 -0.691 0.000 2.744 808 F HA 0.698 5.224 4.527 -0.002 0.000 0.311 808 F C -1.941 173.577 175.800 -0.470 0.000 1.144 808 F CA -2.150 55.605 58.000 -0.408 0.000 0.938 808 F CB 0.421 39.365 39.000 -0.093 0.000 1.292 808 F HN 0.426 nan 8.300 nan 0.000 0.444 809 I N 0.575 121.208 120.570 0.105 0.000 2.488 809 I HA 0.546 4.715 4.170 -0.002 0.000 0.299 809 I C -0.848 175.376 176.117 0.178 0.000 0.984 809 I CA -0.646 60.696 61.300 0.069 0.000 1.250 809 I CB 1.466 39.459 38.000 -0.012 0.000 1.389 809 I HN 0.560 nan 8.210 nan 0.000 0.488 810 D N 5.389 125.880 120.400 0.151 0.000 2.329 810 D HA 0.288 4.927 4.640 -0.002 0.000 0.232 810 D C -1.246 175.048 176.300 -0.010 0.000 1.088 810 D CA -0.419 53.637 54.000 0.095 0.000 0.835 810 D CB 1.547 42.500 40.800 0.255 0.000 1.078 810 D HN 0.329 nan 8.370 nan 0.000 0.495 811 L N 5.042 126.228 121.223 -0.062 0.000 2.262 811 L HA 0.471 4.810 4.340 -0.002 0.000 0.288 811 L C -0.679 176.147 176.870 -0.074 0.000 1.035 811 L CA -0.531 54.278 54.840 -0.053 0.000 0.820 811 L CB 0.713 42.748 42.059 -0.040 0.000 1.204 811 L HN 0.276 nan 8.230 nan 0.000 0.424 812 R N 5.015 125.486 120.500 -0.048 0.000 2.825 812 R HA 0.409 4.748 4.340 -0.002 0.000 0.261 812 R C -0.887 175.395 176.300 -0.031 0.000 1.341 812 R CA -0.651 55.425 56.100 -0.041 0.000 1.353 812 R CB -0.222 30.062 30.300 -0.026 0.000 1.191 812 R HN 0.423 nan 8.270 nan 0.000 0.590 813 L N 4.211 125.413 121.223 -0.036 0.000 2.275 813 L HA 0.511 4.849 4.340 -0.002 0.000 0.288 813 L C -1.627 175.239 176.870 -0.007 0.000 1.046 813 L CA -2.381 52.445 54.840 -0.023 0.000 0.805 813 L CB 0.943 42.986 42.059 -0.028 0.000 1.193 813 L HN 0.375 nan 8.230 nan 0.000 0.426 814 P HA 0.042 nan 4.420 nan 0.000 0.275 814 P C 0.388 177.711 177.300 0.039 0.000 1.270 814 P CA -0.179 62.943 63.100 0.037 0.000 0.791 814 P CB 0.510 32.231 31.700 0.034 0.000 1.089 815 Y N 0.135 120.441 120.300 0.011 0.000 2.263 815 Y HA 0.012 4.561 4.550 -0.002 0.000 0.292 815 Y C 0.229 176.142 175.900 0.022 0.000 1.130 815 Y CA 1.492 59.601 58.100 0.015 0.000 1.179 815 Y CB 0.175 38.642 38.460 0.012 0.000 0.998 815 Y HN 0.347 nan 8.280 nan 0.000 0.532 816 S N -0.563 115.101 115.700 -0.061 0.000 2.590 816 S HA 0.568 5.036 4.470 -0.002 0.000 0.286 816 S C -1.035 173.575 174.600 0.016 0.000 1.147 816 S CA -0.570 57.587 58.200 -0.073 0.000 0.963 816 S CB 0.663 63.909 63.200 0.078 0.000 1.124 816 S HN 0.225 nan 8.310 nan 0.000 0.458 817 V N 0.375 120.290 119.914 0.003 0.000 3.438 817 V HA 0.948 5.067 4.120 -0.002 0.000 0.298 817 V C -0.254 175.856 176.094 0.027 0.000 1.148 817 V CA -1.037 61.280 62.300 0.028 0.000 0.994 817 V CB 1.184 33.033 31.823 0.043 0.000 1.236 817 V HN 1.023 nan 8.190 nan 0.000 0.455 818 V N -0.244 119.689 119.914 0.031 0.000 2.524 818 V HA 0.496 4.614 4.120 -0.002 0.000 0.297 818 V C 0.030 176.138 176.094 0.022 0.000 1.035 818 V CA -0.731 61.584 62.300 0.024 0.000 0.867 818 V CB 1.053 32.890 31.823 0.024 0.000 1.004 818 V HN 0.921 nan 8.190 nan 0.000 0.426 819 R N 3.940 124.447 120.500 0.012 0.000 2.523 819 R HA -0.035 4.304 4.340 -0.002 0.000 0.281 819 R C 0.693 176.999 176.300 0.010 0.000 0.969 819 R CA 1.079 57.182 56.100 0.006 0.000 1.093 819 R CB -0.003 30.290 30.300 -0.012 0.000 0.917 819 R HN 0.886 nan 8.270 nan 0.000 0.408 820 N N 1.308 120.017 118.700 0.015 0.000 2.829 820 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 820 N C -1.524 173.998 175.510 0.019 0.000 1.090 820 N CA 1.506 54.565 53.050 0.015 0.000 0.781 820 N CB -0.798 37.693 38.487 0.007 0.000 1.124 820 N HN 0.702 nan 8.380 nan 0.000 0.559 821 E N 0.374 120.590 120.200 0.027 0.000 2.199 821 E HA 0.177 4.526 4.350 -0.002 0.000 0.265 821 E C -0.247 176.371 176.600 0.029 0.000 0.882 821 E CA -0.455 55.959 56.400 0.024 0.000 0.759 821 E CB 1.615 31.328 29.700 0.022 0.000 1.148 821 E HN 0.202 nan 8.360 nan 0.000 0.412 822 Q N 4.045 123.858 119.800 0.022 0.000 2.503 822 Q HA 0.271 4.609 4.340 -0.002 0.000 0.227 822 Q C -0.498 175.509 176.000 0.012 0.000 1.109 822 Q CA -0.413 55.400 55.803 0.018 0.000 0.922 822 Q CB 0.491 29.236 28.738 0.012 0.000 1.249 822 Q HN 0.418 nan 8.270 nan 0.000 0.530 823 V N 0.610 120.531 119.914 0.011 0.000 3.406 823 V HA 0.567 4.686 4.120 -0.002 0.000 0.305 823 V C -0.634 175.461 176.094 0.002 0.000 1.136 823 V CA -0.733 61.571 62.300 0.008 0.000 1.011 823 V CB 1.854 33.683 31.823 0.011 0.000 1.221 823 V HN 0.781 nan 8.190 nan 0.000 0.454 824 E N 1.509 121.711 120.200 0.004 0.000 2.207 824 E HA 0.416 4.765 4.350 -0.002 0.000 0.250 824 E C -0.570 176.033 176.600 0.004 0.000 0.890 824 E CA -0.687 55.718 56.400 0.009 0.000 0.749 824 E CB 1.344 31.048 29.700 0.008 0.000 1.193 824 E HN 0.847 nan 8.360 nan 0.000 0.423 825 I N 1.554 122.131 120.570 0.011 0.000 2.519 825 I HA 0.464 4.633 4.170 -0.002 0.000 0.287 825 I C -0.236 175.880 176.117 -0.002 0.000 1.047 825 I CA -0.801 60.503 61.300 0.006 0.000 1.381 825 I CB 0.775 38.776 38.000 0.001 0.000 1.417 825 I HN 0.210 nan 8.210 nan 0.000 0.540 826 R N 4.846 125.325 120.500 -0.034 0.000 2.486 826 R HA 0.728 5.066 4.340 -0.002 0.000 0.286 826 R C -0.671 175.571 176.300 -0.096 0.000 0.999 826 R CA -0.795 55.255 56.100 -0.083 0.000 0.993 826 R CB 1.706 31.960 30.300 -0.078 0.000 1.084 826 R HN 0.877 nan 8.270 nan 0.000 0.487 827 A N 2.019 124.735 122.820 -0.174 0.000 2.330 827 A HA 0.521 4.840 4.320 -0.002 0.000 0.313 827 A C -0.505 176.949 177.584 -0.217 0.000 1.124 827 A CA -0.754 51.183 52.037 -0.167 0.000 0.774 827 A CB 1.159 20.034 19.000 -0.209 0.000 1.198 827 A HN 0.390 nan 8.150 nan 0.000 0.465 828 V N 1.946 121.736 119.914 -0.207 0.000 2.347 828 V HA 0.448 4.567 4.120 -0.002 0.000 0.280 828 V C -0.470 175.334 176.094 -0.483 0.000 1.021 828 V CA -0.617 61.453 62.300 -0.382 0.000 0.847 828 V CB 0.574 32.130 31.823 -0.445 0.000 0.990 828 V HN 0.653 nan 8.190 nan 0.000 0.444 829 L N 5.936 126.847 121.223 -0.520 0.000 2.278 829 L HA 0.446 4.785 4.340 -0.002 0.000 0.287 829 L C -0.505 175.946 176.870 -0.700 0.000 1.072 829 L CA 0.196 54.725 54.840 -0.519 0.000 0.819 829 L CB 0.157 42.009 42.059 -0.345 0.000 1.176 829 L HN 0.534 nan 8.230 nan 0.000 0.435 830 Y N 2.350 122.256 120.300 -0.658 0.000 2.328 830 Y HA 0.353 4.902 4.550 -0.002 0.000 0.337 830 Y C 0.425 175.754 175.900 -0.951 0.000 1.008 830 Y CA -0.609 56.979 58.100 -0.854 0.000 1.129 830 Y CB 1.214 39.050 38.460 -1.040 0.000 1.185 830 Y HN 0.569 nan 8.280 nan 0.000 0.476 831 N N 2.420 120.762 118.700 -0.597 0.000 2.479 831 N HA 0.203 4.942 4.740 -0.002 0.000 0.261 831 N C -1.080 174.127 175.510 -0.505 0.000 0.979 831 N CA -0.394 52.415 53.050 -0.402 0.000 0.930 831 N CB 0.393 38.784 38.487 -0.160 0.000 1.172 831 N HN 0.568 nan 8.380 nan 0.000 0.499 832 Y N 1.220 121.469 120.300 -0.084 0.000 2.458 832 Y HA 0.328 4.877 4.550 -0.002 0.000 0.256 832 Y C 0.662 176.555 175.900 -0.012 0.000 1.159 832 Y CA -0.713 57.361 58.100 -0.044 0.000 1.261 832 Y CB 0.404 38.835 38.460 -0.048 0.000 1.119 832 Y HN 0.264 nan 8.280 nan 0.000 0.524 833 R N 2.419 122.968 120.500 0.082 0.000 2.494 833 R HA -0.114 4.225 4.340 -0.002 0.000 0.291 833 R C 0.981 177.327 176.300 0.077 0.000 0.953 833 R CA 0.330 56.472 56.100 0.070 0.000 1.098 833 R CB 0.596 30.916 30.300 0.034 0.000 0.911 833 R HN 0.543 nan 8.270 nan 0.000 0.407 834 Q N 2.669 122.516 119.800 0.079 0.000 2.146 834 Q HA -0.280 4.059 4.340 -0.002 0.000 0.217 834 Q C 0.251 176.285 176.000 0.056 0.000 1.023 834 Q CA 2.274 58.117 55.803 0.066 0.000 0.903 834 Q CB -0.431 28.342 28.738 0.059 0.000 0.990 834 Q HN 0.767 nan 8.270 nan 0.000 0.413 835 N N -0.654 118.081 118.700 0.057 0.000 2.932 835 N HA 0.267 5.006 4.740 -0.002 0.000 0.242 835 N C -1.767 173.780 175.510 0.062 0.000 1.351 835 N CA -0.298 52.783 53.050 0.051 0.000 0.785 835 N CB 0.348 38.862 38.487 0.045 0.000 1.501 835 N HN 0.402 nan 8.380 nan 0.000 0.584 836 Q N -0.150 119.686 119.800 0.060 0.000 3.580 836 Q HA 0.064 4.403 4.340 -0.002 0.000 0.137 836 Q C -1.233 174.810 176.000 0.072 0.000 0.934 836 Q CA -0.720 55.127 55.803 0.074 0.000 1.354 836 Q CB -0.617 28.183 28.738 0.103 0.000 1.231 836 Q HN 0.535 nan 8.270 nan 0.000 0.636 837 E N 3.601 123.830 120.200 0.048 0.000 2.492 837 E HA 0.192 4.541 4.350 -0.002 0.000 0.266 837 E C -0.574 176.052 176.600 0.043 0.000 1.187 837 E CA -0.099 56.319 56.400 0.029 0.000 1.036 837 E CB 0.888 30.598 29.700 0.017 0.000 0.994 837 E HN 0.587 nan 8.360 nan 0.000 0.468 838 L N 0.707 121.935 121.223 0.008 0.000 2.356 838 L HA 0.383 4.722 4.340 -0.002 0.000 0.277 838 L C -0.029 176.820 176.870 -0.036 0.000 0.996 838 L CA -0.901 53.930 54.840 -0.015 0.000 0.822 838 L CB 1.834 43.859 42.059 -0.056 0.000 1.256 838 L HN 0.517 nan 8.230 nan 0.000 0.413 839 K N 2.304 122.675 120.400 -0.048 0.000 2.172 839 K HA 0.677 4.996 4.320 -0.002 0.000 0.276 839 K C -1.300 175.140 176.600 -0.267 0.000 1.013 839 K CA -0.419 55.819 56.287 -0.081 0.000 0.913 839 K CB 1.405 33.942 32.500 0.061 0.000 1.055 839 K HN 0.348 nan 8.250 nan 0.000 0.461 840 V N 4.371 124.116 119.914 -0.281 0.000 2.711 840 V HA 0.322 4.441 4.120 -0.002 0.000 0.304 840 V C -0.816 175.085 176.094 -0.321 0.000 1.097 840 V CA -0.976 61.116 62.300 -0.345 0.000 0.906 840 V CB 1.527 33.273 31.823 -0.128 0.000 1.015 840 V HN 0.821 nan 8.190 nan 0.000 0.427 841 R N 3.809 124.054 120.500 -0.425 0.000 2.205 841 R HA 0.690 5.029 4.340 -0.002 0.000 0.342 841 R C -1.389 174.823 176.300 -0.145 0.000 1.058 841 R CA -0.185 55.770 56.100 -0.241 0.000 0.904 841 R CB 1.516 31.684 30.300 -0.220 0.000 1.089 841 R HN 0.535 nan 8.270 nan 0.000 0.471 842 V N 3.698 123.558 119.914 -0.091 0.000 2.483 842 V HA 0.363 4.481 4.120 -0.002 0.000 0.295 842 V C -0.876 175.221 176.094 0.004 0.000 1.035 842 V CA -0.490 61.790 62.300 -0.032 0.000 0.896 842 V CB 1.641 33.439 31.823 -0.042 0.000 0.986 842 V HN 0.974 nan 8.190 nan 0.000 0.447 843 E N 5.597 125.831 120.200 0.057 0.000 2.409 843 E HA 0.270 4.618 4.350 -0.002 0.000 0.259 843 E C -1.460 175.191 176.600 0.085 0.000 0.932 843 E CA -0.829 55.606 56.400 0.057 0.000 0.809 843 E CB 1.587 31.301 29.700 0.023 0.000 1.341 843 E HN 0.668 nan 8.360 nan 0.000 0.405 844 L N 4.670 125.933 121.223 0.066 0.000 2.490 844 L HA 0.231 4.570 4.340 -0.002 0.000 0.274 844 L C -1.118 175.733 176.870 -0.031 0.000 1.201 844 L CA 0.334 55.115 54.840 -0.099 0.000 0.869 844 L CB 0.496 42.166 42.059 -0.648 0.000 1.123 844 L HN 0.598 nan 8.230 nan 0.000 0.484 845 L N 4.431 125.646 121.223 -0.013 0.000 2.334 845 L HA 0.249 4.588 4.340 -0.002 0.000 0.277 845 L C -0.205 176.696 176.870 0.051 0.000 1.075 845 L CA -0.299 54.565 54.840 0.041 0.000 0.804 845 L CB 0.773 42.864 42.059 0.053 0.000 1.174 845 L HN 0.721 nan 8.230 nan 0.000 0.438 846 H N 3.675 122.752 119.070 0.012 0.000 3.215 846 H HA 0.075 4.630 4.556 -0.002 0.000 0.253 846 H C -0.191 175.168 175.328 0.053 0.000 1.102 846 H CA 0.228 56.288 56.048 0.021 0.000 1.482 846 H CB -0.117 29.656 29.762 0.017 0.000 1.542 846 H HN 0.445 nan 8.280 nan 0.000 0.498 847 N N 5.864 124.398 118.700 -0.277 0.000 2.499 847 N HA 0.069 4.807 4.740 -0.002 0.000 0.281 847 N C -1.649 173.547 175.510 -0.523 0.000 1.098 847 N CA -2.045 50.882 53.050 -0.205 0.000 0.979 847 N CB 1.515 40.181 38.487 0.298 0.000 1.121 847 N HN 0.488 nan 8.380 nan 0.000 0.466 848 P HA 0.009 nan 4.420 nan 0.000 0.225 848 P C -0.006 177.183 177.300 -0.185 0.000 1.156 848 P CA 0.620 63.602 63.100 -0.197 0.000 0.787 848 P CB 0.344 31.997 31.700 -0.078 0.000 0.802 849 A N -0.735 121.911 122.820 -0.289 0.000 2.797 849 A HA 0.449 4.768 4.320 -0.002 0.000 0.287 849 A C -0.216 176.927 177.584 -0.735 0.000 1.369 849 A CA -0.311 51.446 52.037 -0.468 0.000 0.968 849 A CB -1.028 17.638 19.000 -0.557 0.000 1.069 849 A HN 0.100 nan 8.150 nan 0.000 0.571 850 F N -2.822 117.059 119.950 -0.115 0.000 2.622 850 F HA 0.206 4.732 4.527 -0.002 0.000 0.318 850 F C -0.052 175.686 175.800 -0.103 0.000 1.135 850 F CA -0.791 57.145 58.000 -0.107 0.000 1.015 850 F CB 1.441 40.364 39.000 -0.129 0.000 1.275 850 F HN -0.112 nan 8.300 nan 0.000 0.457 851 C N 3.486 122.875 119.300 0.148 0.000 2.865 851 C HA 0.279 4.738 4.460 -0.002 0.000 0.545 851 C C 1.042 176.040 174.990 0.012 0.000 1.154 851 C CA -0.596 58.457 59.018 0.057 0.000 1.375 851 C CB -2.351 25.410 27.740 0.034 0.000 1.627 851 C HN 0.797 nan 8.230 nan 0.000 0.623 852 S N 0.977 116.669 115.700 -0.013 0.000 2.695 852 S HA 0.160 4.629 4.470 -0.002 0.000 0.250 852 S C 0.772 175.287 174.600 -0.142 0.000 1.355 852 S CA -0.025 58.103 58.200 -0.121 0.000 0.965 852 S CB 0.377 63.478 63.200 -0.164 0.000 0.987 852 S HN 0.564 nan 8.310 nan 0.000 0.576 853 L N 0.274 121.332 121.223 -0.276 0.000 2.685 853 L HA 0.346 4.685 4.340 -0.002 0.000 0.233 853 L C 0.714 177.456 176.870 -0.212 0.000 1.173 853 L CA -0.123 54.520 54.840 -0.329 0.000 0.961 853 L CB -0.629 41.028 42.059 -0.671 0.000 1.217 853 L HN 0.726 nan 8.230 nan 0.000 0.478 854 A N 0.289 123.070 122.820 -0.064 0.000 2.317 854 A HA 0.641 4.959 4.320 -0.002 0.000 0.327 854 A C 0.156 177.934 177.584 0.324 0.000 1.178 854 A CA -0.269 51.833 52.037 0.109 0.000 0.817 854 A CB 0.962 20.049 19.000 0.145 0.000 1.189 854 A HN 0.188 nan 8.150 nan 0.000 0.489 855 T N -1.526 113.080 114.554 0.088 0.000 2.924 855 T HA 0.496 4.845 4.350 -0.002 0.000 0.291 855 T C 1.339 175.589 174.700 -0.750 0.000 1.045 855 T CA 0.285 62.260 62.100 -0.209 0.000 1.015 855 T CB 0.939 69.753 68.868 -0.090 0.000 1.103 855 T HN 1.278 nan 8.240 nan 0.000 0.496 856 T N 0.751 114.759 114.554 -0.909 0.000 2.624 856 T HA -0.275 4.074 4.350 -0.002 0.000 0.266 856 T C 1.509 176.026 174.700 -0.305 0.000 1.050 856 T CA 1.772 63.504 62.100 -0.614 0.000 1.163 856 T CB -0.690 68.026 68.868 -0.253 0.000 0.861 856 T HN 0.774 nan 8.240 nan 0.000 0.443 857 K N 0.307 120.588 120.400 -0.198 0.000 2.141 857 K HA 0.197 4.516 4.320 -0.002 0.000 0.202 857 K C 1.599 178.152 176.600 -0.079 0.000 1.045 857 K CA 0.068 56.293 56.287 -0.104 0.000 0.971 857 K CB 0.129 32.589 32.500 -0.067 0.000 0.795 857 K HN 0.209 nan 8.250 nan 0.000 0.459 858 R N 2.286 122.738 120.500 -0.079 0.000 2.234 858 R HA 0.130 4.469 4.340 -0.002 0.000 0.324 858 R C -0.353 175.941 176.300 -0.009 0.000 1.054 858 R CA -0.121 55.960 56.100 -0.031 0.000 0.912 858 R CB 0.611 30.901 30.300 -0.017 0.000 1.030 858 R HN 0.108 nan 8.270 nan 0.000 0.455 859 R N 1.465 121.981 120.500 0.027 0.000 2.517 859 R HA 0.205 4.544 4.340 -0.002 0.000 0.250 859 R C -0.359 176.023 176.300 0.136 0.000 1.213 859 R CA -0.705 55.436 56.100 0.069 0.000 1.146 859 R CB 0.297 30.631 30.300 0.056 0.000 1.279 859 R HN 0.489 nan 8.270 nan 0.000 0.597 860 H N 0.788 119.864 119.070 0.010 0.000 2.953 860 H HA 0.181 4.736 4.556 -0.002 0.000 0.290 860 H C -1.515 173.844 175.328 0.051 0.000 1.113 860 H CA -0.525 55.531 56.048 0.014 0.000 1.454 860 H CB 0.389 30.129 29.762 -0.037 0.000 1.525 860 H HN 0.497 nan 8.280 nan 0.000 0.505 861 Q N 3.036 122.778 119.800 -0.096 0.000 2.372 861 Q HA 0.567 4.905 4.340 -0.002 0.000 0.273 861 Q C -1.205 174.721 176.000 -0.125 0.000 1.078 861 Q CA -1.394 54.341 55.803 -0.113 0.000 0.806 861 Q CB 2.798 31.517 28.738 -0.032 0.000 1.332 861 Q HN 0.370 nan 8.270 nan 0.000 0.435 862 Q N 0.741 120.467 119.800 -0.124 0.000 2.337 862 Q HA 0.439 4.777 4.340 -0.002 0.000 0.266 862 Q C -1.075 174.883 176.000 -0.070 0.000 1.023 862 Q CA -0.447 55.305 55.803 -0.085 0.000 0.829 862 Q CB 2.475 31.152 28.738 -0.100 0.000 1.306 862 Q HN 0.566 nan 8.270 nan 0.000 0.449 863 T N 2.303 116.837 114.554 -0.032 0.000 2.723 863 T HA 0.485 4.834 4.350 -0.002 0.000 0.297 863 T C -0.563 174.118 174.700 -0.032 0.000 0.925 863 T CA -0.433 61.652 62.100 -0.026 0.000 1.030 863 T CB -0.101 68.816 68.868 0.081 0.000 0.905 863 T HN 0.420 nan 8.240 nan 0.000 0.502 864 V N 1.670 121.544 119.914 -0.065 0.000 2.876 864 V HA 0.699 4.818 4.120 -0.002 0.000 0.312 864 V C 0.034 176.094 176.094 -0.058 0.000 1.085 864 V CA -0.979 61.285 62.300 -0.060 0.000 0.945 864 V CB 2.050 33.822 31.823 -0.085 0.000 1.017 864 V HN 0.606 nan 8.190 nan 0.000 0.428 865 T N 4.615 119.143 114.554 -0.044 0.000 2.744 865 T HA 0.698 5.047 4.350 -0.002 0.000 0.291 865 T C -0.288 174.381 174.700 -0.052 0.000 0.957 865 T CA 0.072 62.151 62.100 -0.035 0.000 1.002 865 T CB 0.401 69.260 68.868 -0.016 0.000 0.919 865 T HN 0.580 nan 8.240 nan 0.000 0.468 866 I N 6.535 127.073 120.570 -0.053 0.000 2.389 866 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 866 I C -2.204 173.879 176.117 -0.056 0.000 0.999 866 I CA -2.670 58.585 61.300 -0.075 0.000 1.129 866 I CB 1.874 39.817 38.000 -0.095 0.000 1.288 866 I HN 0.353 nan 8.210 nan 0.000 0.444 867 P HA 0.144 nan 4.420 nan 0.000 0.272 867 P C -2.567 174.708 177.300 -0.042 0.000 1.254 867 P CA -0.876 62.204 63.100 -0.034 0.000 0.795 867 P CB -0.305 31.377 31.700 -0.029 0.000 1.022 868 P HA 0.198 nan 4.420 nan 0.000 0.281 868 P C -0.870 176.425 177.300 -0.008 0.000 1.264 868 P CA -0.549 62.542 63.100 -0.014 0.000 0.824 868 P CB 0.273 31.983 31.700 0.017 0.000 1.092 869 K N -0.305 120.099 120.400 0.007 0.000 3.490 869 K HA -0.087 4.232 4.320 -0.002 0.000 0.273 869 K C -0.246 176.360 176.600 0.011 0.000 0.916 869 K CA 0.810 57.139 56.287 0.069 0.000 0.718 869 K CB -2.068 30.497 32.500 0.108 0.000 1.477 869 K HN 0.819 nan 8.250 nan 0.000 0.452 870 S N -2.308 113.332 115.700 -0.101 0.000 2.660 870 S HA 0.538 5.006 4.470 -0.002 0.000 0.264 870 S C -1.045 173.441 174.600 -0.190 0.000 1.131 870 S CA -0.690 57.458 58.200 -0.086 0.000 0.846 870 S CB 1.629 64.801 63.200 -0.046 0.000 1.151 870 S HN 0.417 nan 8.310 nan 0.000 0.486 871 S N 0.093 115.679 115.700 -0.190 0.000 2.521 871 S HA 0.778 5.247 4.470 -0.002 0.000 0.295 871 S C -1.296 173.128 174.600 -0.294 0.000 1.098 871 S CA -0.759 57.219 58.200 -0.371 0.000 0.999 871 S CB 1.425 64.248 63.200 -0.628 0.000 1.034 871 S HN 1.003 nan 8.310 nan 0.000 0.483 872 L N 2.966 124.001 121.223 -0.313 0.000 2.296 872 L HA 0.655 4.994 4.340 -0.002 0.000 0.286 872 L C 0.163 176.863 176.870 -0.283 0.000 1.023 872 L CA 0.044 54.741 54.840 -0.238 0.000 0.812 872 L CB 1.695 43.642 42.059 -0.186 0.000 1.223 872 L HN 0.967 nan 8.230 nan 0.000 0.421 873 S N 4.400 119.958 115.700 -0.236 0.000 2.525 873 S HA 0.619 5.088 4.470 -0.002 0.000 0.278 873 S C -0.657 173.811 174.600 -0.219 0.000 1.234 873 S CA -0.555 57.504 58.200 -0.234 0.000 1.058 873 S CB 1.336 64.426 63.200 -0.184 0.000 0.983 873 S HN 0.470 nan 8.310 nan 0.000 0.495 874 V N 7.200 126.952 119.914 -0.270 0.000 2.340 874 V HA 0.453 4.572 4.120 -0.002 0.000 0.277 874 V C -2.042 173.794 176.094 -0.431 0.000 1.017 874 V CA -1.847 60.256 62.300 -0.328 0.000 0.820 874 V CB 1.587 33.187 31.823 -0.371 0.000 1.028 874 V HN 0.892 nan 8.190 nan 0.000 0.436 875 P HA 0.277 nan 4.420 nan 0.000 0.275 875 P C -1.552 175.649 177.300 -0.166 0.000 1.266 875 P CA -0.210 62.778 63.100 -0.187 0.000 0.793 875 P CB 1.001 32.654 31.700 -0.077 0.000 1.074 876 Y N -1.179 119.111 120.300 -0.017 0.000 2.264 876 Y HA 0.173 4.722 4.550 -0.002 0.000 0.321 876 Y C -0.265 175.614 175.900 -0.036 0.000 1.199 876 Y CA -1.420 56.680 58.100 0.000 0.000 1.175 876 Y CB 1.029 39.474 38.460 -0.025 0.000 1.213 876 Y HN 0.186 nan 8.280 nan 0.000 0.414 877 V N 5.035 125.025 119.914 0.127 0.000 2.530 877 V HA 0.814 4.933 4.120 -0.002 0.000 0.282 877 V C -0.087 175.985 176.094 -0.037 0.000 1.048 877 V CA -0.092 62.226 62.300 0.030 0.000 0.997 877 V CB 0.532 32.366 31.823 0.017 0.000 0.987 877 V HN 0.569 nan 8.190 nan 0.000 0.477 878 I N 3.035 123.566 120.570 -0.065 0.000 3.264 878 I HA 0.872 5.040 4.170 -0.002 0.000 0.315 878 I C -1.008 175.095 176.117 -0.023 0.000 1.154 878 I CA -1.290 59.945 61.300 -0.108 0.000 0.962 878 I CB 2.382 40.193 38.000 -0.314 0.000 1.265 878 I HN 0.419 nan 8.210 nan 0.000 0.463 879 V N 2.079 122.023 119.914 0.051 0.000 2.482 879 V HA 0.462 4.581 4.120 -0.002 0.000 0.295 879 V C -2.609 173.631 176.094 0.245 0.000 1.026 879 V CA -1.366 60.997 62.300 0.105 0.000 0.856 879 V CB 1.953 33.813 31.823 0.062 0.000 1.001 879 V HN 0.616 nan 8.190 nan 0.000 0.424 880 P HA 0.417 nan 4.420 nan 0.000 0.293 880 P C 0.383 177.698 177.300 0.025 0.000 1.313 880 P CA -0.158 63.077 63.100 0.224 0.000 0.787 880 P CB 1.160 32.969 31.700 0.183 0.000 0.910 881 L N 1.862 123.028 121.223 -0.096 0.000 2.357 881 L HA 0.194 4.532 4.340 -0.002 0.000 0.211 881 L C 0.870 177.675 176.870 -0.107 0.000 1.075 881 L CA 0.879 55.667 54.840 -0.087 0.000 0.830 881 L CB -0.200 41.804 42.059 -0.091 0.000 0.996 881 L HN 0.280 nan 8.230 nan 0.000 0.467 882 K N 0.034 120.334 120.400 -0.167 0.000 2.328 882 K HA 0.431 4.750 4.320 -0.002 0.000 0.246 882 K C -0.204 176.327 176.600 -0.115 0.000 0.955 882 K CA -0.593 55.617 56.287 -0.130 0.000 0.817 882 K CB 1.943 34.355 32.500 -0.146 0.000 1.208 882 K HN -0.106 nan 8.250 nan 0.000 0.432 883 T N -1.531 112.977 114.554 -0.077 0.000 2.732 883 T HA 0.575 4.924 4.350 -0.002 0.000 0.287 883 T C 0.940 175.601 174.700 -0.064 0.000 0.993 883 T CA 0.242 62.307 62.100 -0.059 0.000 0.966 883 T CB 0.857 69.702 68.868 -0.037 0.000 1.047 883 T HN 0.893 nan 8.240 nan 0.000 0.527 884 G N 0.260 109.032 108.800 -0.047 0.000 2.520 884 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.248 884 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.248 884 G C -0.747 174.123 174.900 -0.051 0.000 1.161 884 G CA -0.048 45.025 45.100 -0.044 0.000 0.946 884 G HN 1.285 nan 8.290 nan 0.000 0.565 885 L N 1.321 122.512 121.223 -0.052 0.000 2.408 885 L HA 0.585 4.923 4.340 -0.002 0.000 0.257 885 L C 0.546 177.385 176.870 -0.052 0.000 1.053 885 L CA -0.670 54.144 54.840 -0.044 0.000 0.922 885 L CB 0.824 42.867 42.059 -0.027 0.000 1.261 885 L HN 0.637 nan 8.230 nan 0.000 0.458 886 Q N 2.214 121.975 119.800 -0.066 0.000 2.335 886 Q HA 0.379 4.718 4.340 -0.002 0.000 0.180 886 Q C -0.216 175.813 176.000 0.048 0.000 1.101 886 Q CA -0.118 55.636 55.803 -0.083 0.000 1.165 886 Q CB 0.489 29.053 28.738 -0.291 0.000 1.220 886 Q HN 0.662 nan 8.270 nan 0.000 0.626 887 E N -1.203 119.084 120.200 0.145 0.000 2.317 887 E HA 0.420 4.769 4.350 -0.002 0.000 0.270 887 E C -1.246 175.512 176.600 0.263 0.000 0.899 887 E CA -0.424 56.080 56.400 0.172 0.000 0.814 887 E CB 0.933 30.691 29.700 0.098 0.000 1.296 887 E HN 0.133 nan 8.360 nan 0.000 0.404 888 V N 2.536 122.555 119.914 0.175 0.000 3.133 888 V HA 0.354 4.473 4.120 -0.002 0.000 0.305 888 V C 0.164 176.302 176.094 0.074 0.000 1.084 888 V CA 0.003 62.335 62.300 0.052 0.000 1.089 888 V CB 1.256 33.042 31.823 -0.062 0.000 1.073 888 V HN 0.885 nan 8.190 nan 0.000 0.477 889 E N 1.424 121.651 120.200 0.045 0.000 2.343 889 E HA 0.584 4.933 4.350 -0.002 0.000 0.286 889 E C -1.693 174.944 176.600 0.061 0.000 0.915 889 E CA -0.516 55.925 56.400 0.069 0.000 0.784 889 E CB 1.989 31.730 29.700 0.069 0.000 1.251 889 E HN 0.421 nan 8.360 nan 0.000 0.407 890 V N 1.952 121.920 119.914 0.090 0.000 3.234 890 V HA 0.739 4.858 4.120 -0.002 0.000 0.317 890 V C -0.430 175.721 176.094 0.095 0.000 1.147 890 V CA -0.959 61.409 62.300 0.112 0.000 1.037 890 V CB 1.882 33.792 31.823 0.145 0.000 1.148 890 V HN 0.681 nan 8.190 nan 0.000 0.455 891 K N -0.025 120.430 120.400 0.093 0.000 2.569 891 K HA 0.746 5.065 4.320 -0.002 0.000 0.259 891 K C -1.332 175.309 176.600 0.069 0.000 0.932 891 K CA -0.342 55.992 56.287 0.078 0.000 0.833 891 K CB 2.353 34.887 32.500 0.057 0.000 1.340 891 K HN 1.104 nan 8.250 nan 0.000 0.429 892 A N 1.311 124.187 122.820 0.093 0.000 2.515 892 A HA 0.944 5.262 4.320 -0.002 0.000 0.298 892 A C -1.639 175.957 177.584 0.021 0.000 1.059 892 A CA -0.526 51.560 52.037 0.081 0.000 0.698 892 A CB 1.930 21.064 19.000 0.223 0.000 1.289 892 A HN 0.732 nan 8.150 nan 0.000 0.404 893 A N 0.365 123.094 122.820 -0.153 0.000 2.527 893 A HA 0.828 5.147 4.320 -0.002 0.000 0.293 893 A C -0.757 176.532 177.584 -0.491 0.000 1.117 893 A CA -0.334 51.520 52.037 -0.304 0.000 0.723 893 A CB 1.337 20.178 19.000 -0.265 0.000 1.313 893 A HN 1.961 nan 8.150 nan 0.000 0.411 894 V N -0.731 118.851 119.914 -0.553 0.000 2.513 894 V HA 0.525 4.644 4.120 -0.002 0.000 0.299 894 V C -0.567 175.300 176.094 -0.378 0.000 1.035 894 V CA -0.870 61.104 62.300 -0.543 0.000 0.889 894 V CB 0.685 32.146 31.823 -0.603 0.000 0.988 894 V HN 0.775 nan 8.190 nan 0.000 0.440 895 Y N 3.704 123.805 120.300 -0.332 0.000 2.379 895 Y HA 0.248 4.797 4.550 -0.002 0.000 0.337 895 Y C 1.725 177.321 175.900 -0.506 0.000 1.238 895 Y CA 0.812 58.594 58.100 -0.531 0.000 1.405 895 Y CB 0.381 38.304 38.460 -0.895 0.000 1.310 895 Y HN 0.970 nan 8.280 nan 0.000 0.569 896 H N -1.789 117.408 119.070 0.211 0.000 5.008 896 H HA -0.277 4.278 4.556 -0.002 0.000 0.076 896 H C 0.400 175.797 175.328 0.114 0.000 0.562 896 H CA 1.353 57.472 56.048 0.119 0.000 1.089 896 H CB -1.666 28.088 29.762 -0.014 0.000 0.500 896 H HN 0.736 nan 8.280 nan 0.000 0.725 897 H N -0.165 119.026 119.070 0.201 0.000 2.711 897 H HA 0.143 4.698 4.556 -0.002 0.000 0.381 897 H C 0.576 176.089 175.328 0.308 0.000 1.535 897 H CA 0.772 56.923 56.048 0.171 0.000 1.470 897 H CB 0.195 29.957 29.762 -0.001 0.000 1.551 897 H HN 0.118 nan 8.280 nan 0.000 0.613 898 F N 0.084 120.112 119.950 0.130 0.000 2.835 898 F HA 0.302 4.828 4.527 -0.002 0.000 0.342 898 F C 0.237 176.048 175.800 0.019 0.000 1.202 898 F CA -0.158 57.877 58.000 0.059 0.000 1.240 898 F CB 0.082 39.115 39.000 0.054 0.000 1.005 898 F HN 0.186 nan 8.300 nan 0.000 0.507 899 I N 0.689 121.275 120.570 0.026 0.000 2.612 899 I HA 0.492 4.661 4.170 -0.002 0.000 0.295 899 I C 0.190 176.190 176.117 -0.194 0.000 1.011 899 I CA -0.381 60.875 61.300 -0.074 0.000 1.326 899 I CB 1.345 39.248 38.000 -0.163 0.000 1.427 899 I HN 0.163 nan 8.210 nan 0.000 0.537 900 S N 2.436 118.100 115.700 -0.060 0.000 2.580 900 S HA 0.487 4.956 4.470 -0.002 0.000 0.281 900 S C -1.531 173.166 174.600 0.161 0.000 1.129 900 S CA -1.032 57.170 58.200 0.003 0.000 0.862 900 S CB 2.239 65.417 63.200 -0.037 0.000 1.090 900 S HN 0.651 nan 8.310 nan 0.000 0.451 901 D N -0.227 120.319 120.400 0.242 0.000 2.756 901 D HA 0.766 5.405 4.640 -0.002 0.000 0.226 901 D C -0.289 176.108 176.300 0.161 0.000 1.186 901 D CA 0.097 54.228 54.000 0.218 0.000 0.845 901 D CB 2.048 43.011 40.800 0.272 0.000 1.610 901 D HN 0.991 nan 8.370 nan 0.000 0.465 902 G N 0.043 108.920 108.800 0.128 0.000 2.619 902 G HA2 0.636 4.595 3.960 -0.002 0.000 0.296 902 G HA3 0.636 4.595 3.960 -0.002 0.000 0.296 902 G C -1.553 173.423 174.900 0.125 0.000 1.334 902 G CA -0.676 44.489 45.100 0.109 0.000 0.934 902 G HN 0.426 nan 8.290 nan 0.000 0.476 903 V N 0.549 120.543 119.914 0.133 0.000 2.624 903 V HA 0.468 4.587 4.120 -0.002 0.000 0.294 903 V C -0.355 175.859 176.094 0.199 0.000 1.077 903 V CA -0.805 61.615 62.300 0.200 0.000 0.905 903 V CB 1.657 33.591 31.823 0.185 0.000 1.025 903 V HN 0.804 nan 8.190 nan 0.000 0.440 904 R N 3.729 124.366 120.500 0.228 0.000 2.332 904 R HA 0.476 4.815 4.340 -0.002 0.000 0.306 904 R C -0.316 176.171 176.300 0.311 0.000 1.117 904 R CA -0.458 55.754 56.100 0.187 0.000 1.108 904 R CB 0.694 31.050 30.300 0.092 0.000 1.126 904 R HN 0.650 nan 8.270 nan 0.000 0.548 905 K N 1.150 121.724 120.400 0.291 0.000 2.098 905 K HA 0.351 4.670 4.320 -0.002 0.000 0.258 905 K C -0.515 176.177 176.600 0.154 0.000 0.973 905 K CA -0.524 55.926 56.287 0.272 0.000 0.898 905 K CB 1.975 34.529 32.500 0.091 0.000 1.057 905 K HN 0.322 nan 8.250 nan 0.000 0.447 906 S N 1.797 117.575 115.700 0.131 0.000 2.503 906 S HA 0.545 5.014 4.470 -0.002 0.000 0.301 906 S C -0.568 174.052 174.600 0.034 0.000 1.087 906 S CA -0.917 57.332 58.200 0.083 0.000 1.042 906 S CB 0.841 64.080 63.200 0.065 0.000 1.043 906 S HN 0.527 nan 8.310 nan 0.000 0.489 907 L N 0.303 121.539 121.223 0.022 0.000 2.230 907 L HA 0.768 5.107 4.340 -0.002 0.000 0.255 907 L C -1.090 175.733 176.870 -0.078 0.000 1.039 907 L CA -1.084 53.721 54.840 -0.057 0.000 0.846 907 L CB 1.608 43.639 42.059 -0.046 0.000 1.419 907 L HN 0.371 nan 8.230 nan 0.000 0.435 908 K N 1.151 121.447 120.400 -0.174 0.000 2.316 908 K HA 0.501 4.820 4.320 -0.002 0.000 0.267 908 K C -1.217 175.331 176.600 -0.086 0.000 1.025 908 K CA -0.589 55.605 56.287 -0.155 0.000 0.896 908 K CB 1.753 34.088 32.500 -0.275 0.000 1.124 908 K HN 0.474 nan 8.250 nan 0.000 0.451 909 V N 4.440 124.327 119.914 -0.045 0.000 2.427 909 V HA 0.179 4.298 4.120 -0.002 0.000 0.268 909 V C 0.090 176.173 176.094 -0.019 0.000 1.046 909 V CA -0.690 61.596 62.300 -0.023 0.000 0.970 909 V CB 1.022 32.825 31.823 -0.035 0.000 1.001 909 V HN 0.387 nan 8.190 nan 0.000 0.476 910 V N 7.607 127.519 119.914 -0.002 0.000 2.581 910 V HA 0.459 4.578 4.120 -0.002 0.000 0.303 910 V C -2.211 173.887 176.094 0.006 0.000 1.041 910 V CA -1.933 60.371 62.300 0.007 0.000 0.907 910 V CB 2.329 34.167 31.823 0.025 0.000 0.994 910 V HN 0.725 nan 8.190 nan 0.000 0.442 911 P HA 0.300 nan 4.420 nan 0.000 0.274 911 P C -0.731 176.573 177.300 0.007 0.000 1.237 911 P CA -0.503 62.598 63.100 0.001 0.000 0.793 911 P CB 0.623 32.322 31.700 -0.002 0.000 0.977 912 E N 0.000 120.203 120.200 0.005 0.000 2.725 912 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 912 E CA 0.000 56.404 56.400 0.007 0.000 0.976 912 E CB 0.000 29.704 29.700 0.006 0.000 0.812 912 E HN 0.000 nan 8.360 nan 0.000 0.440