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 1sr7_1_B DATA FIRST_RESID 683 DATA SEQUENCE LIPPLINLLM SIEPDVIYAG HDNTKPDTSS SLLTSLNQLG ERQLLSVVKW DATA SEQUENCE SKSLPGFRNL HIDDQITLIQ YSWMSLMVFG LGWRSYKHVS GQMLYFAPDL DATA SEQUENCE ILNEQRMKES SFYSLCLTMW QIPQEFVKLQ VSQEEFLCMK VLLLLNTIPL DATA SEQUENCE EGLRSQTQFE EMRSSYIREL IKAIGLRQKG VVSSSQRFYQ LTKLLDNLHD DATA SEQUENCE LVKQLHLYCL NTFIQSRALS VEFPEMMSEV IAAQLPKILA GMVKPLLFH 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 683 L HA 0.000 nan 4.340 nan 0.000 0.249 683 L C 0.000 176.875 176.870 0.009 0.000 1.165 683 L CA 0.000 54.844 54.840 0.007 0.000 0.813 683 L CB 0.000 42.063 42.059 0.008 0.000 0.961 684 I N 2.720 123.298 120.570 0.012 0.000 2.517 684 I HA 0.396 4.564 4.170 -0.004 0.000 0.285 684 I C -1.898 174.225 176.117 0.010 0.000 1.106 684 I CA -1.767 59.542 61.300 0.014 0.000 1.402 684 I CB 0.360 38.372 38.000 0.020 0.000 1.399 684 I HN 0.164 nan 8.210 nan 0.000 0.535 685 P HA 0.055 nan 4.420 nan 0.000 0.266 685 P C -1.770 175.531 177.300 0.002 0.000 1.193 685 P CA -0.821 62.279 63.100 -0.001 0.000 0.770 685 P CB -0.076 31.619 31.700 -0.007 0.000 0.836 686 P HA -0.164 nan 4.420 nan 0.000 0.215 686 P C 1.399 178.701 177.300 0.003 0.000 1.153 686 P CA 1.010 64.110 63.100 0.000 0.000 0.853 686 P CB -0.024 31.672 31.700 -0.006 0.000 0.788 687 L N -0.404 120.812 121.223 -0.011 0.000 2.083 687 L HA -0.088 4.249 4.340 -0.004 0.000 0.209 687 L C 2.437 179.330 176.870 0.038 0.000 1.083 687 L CA 1.585 56.422 54.840 -0.005 0.000 0.752 687 L CB -1.215 40.803 42.059 -0.069 0.000 0.899 687 L HN -0.180 nan 8.230 nan 0.000 0.433 688 I N -0.597 119.992 120.570 0.033 0.000 2.353 688 I HA -0.275 3.892 4.170 -0.004 0.000 0.248 688 I C 2.054 178.202 176.117 0.051 0.000 1.119 688 I CA 1.410 62.740 61.300 0.050 0.000 1.417 688 I CB -0.456 37.565 38.000 0.035 0.000 1.078 688 I HN 0.389 nan 8.210 nan 0.000 0.421 689 N N 0.914 119.638 118.700 0.040 0.000 2.120 689 N HA -0.202 4.536 4.740 -0.004 0.000 0.188 689 N C 1.993 177.534 175.510 0.053 0.000 1.024 689 N CA 0.864 53.940 53.050 0.042 0.000 0.852 689 N CB -0.034 38.472 38.487 0.031 0.000 1.003 689 N HN 0.258 nan 8.380 nan 0.000 0.424 690 L N 1.147 122.400 121.223 0.051 0.000 1.989 690 L HA -0.176 4.161 4.340 -0.004 0.000 0.211 690 L C 1.935 178.857 176.870 0.086 0.000 1.071 690 L CA 1.264 56.140 54.840 0.059 0.000 0.749 690 L CB -0.250 41.837 42.059 0.047 0.000 0.890 690 L HN 0.222 nan 8.230 nan 0.000 0.431 691 L N -1.042 120.243 121.223 0.104 0.000 2.079 691 L HA -0.279 4.059 4.340 -0.004 0.000 0.210 691 L C 2.636 179.589 176.870 0.139 0.000 1.081 691 L CA 1.415 56.342 54.840 0.145 0.000 0.752 691 L CB -0.491 41.653 42.059 0.143 0.000 0.896 691 L HN 0.445 nan 8.230 nan 0.000 0.433 692 M N 0.126 119.785 119.600 0.099 0.000 2.159 692 M HA -0.168 4.309 4.480 -0.004 0.000 0.263 692 M C 2.572 178.933 176.300 0.103 0.000 1.063 692 M CA 2.128 57.484 55.300 0.094 0.000 1.110 692 M CB -0.413 32.231 32.600 0.073 0.000 1.374 692 M HN 0.303 nan 8.290 nan 0.000 0.411 693 S N 0.155 115.912 115.700 0.095 0.000 2.423 693 S HA -0.106 4.361 4.470 -0.004 0.000 0.231 693 S C 1.678 176.345 174.600 0.111 0.000 1.014 693 S CA 1.205 59.458 58.200 0.089 0.000 0.965 693 S CB -1.141 62.101 63.200 0.070 0.000 0.785 693 S HN 0.734 nan 8.310 nan 0.000 0.495 694 I N -1.245 119.414 120.570 0.148 0.000 3.956 694 I HA 0.442 4.609 4.170 -0.004 0.000 0.333 694 I C 0.279 176.574 176.117 0.297 0.000 1.302 694 I CA -0.520 60.900 61.300 0.199 0.000 1.122 694 I CB -0.203 37.902 38.000 0.175 0.000 1.013 694 I HN -0.017 nan 8.210 nan 0.000 0.405 695 E N 3.771 124.101 120.200 0.217 0.000 2.417 695 E HA 0.206 4.554 4.350 -0.004 0.000 0.261 695 E C -2.124 174.539 176.600 0.104 0.000 1.000 695 E CA -1.708 54.777 56.400 0.141 0.000 0.919 695 E CB 0.229 29.991 29.700 0.105 0.000 0.955 695 E HN 0.201 nan 8.360 nan 0.000 0.455 696 P HA -0.062 nan 4.420 nan 0.000 0.266 696 P C -0.508 176.837 177.300 0.076 0.000 1.186 696 P CA 0.296 63.433 63.100 0.062 0.000 0.767 696 P CB 0.486 32.192 31.700 0.011 0.000 0.820 697 D N 0.341 120.794 120.400 0.088 0.000 2.360 697 D HA 0.053 4.691 4.640 -0.004 0.000 0.242 697 D C -0.020 176.330 176.300 0.082 0.000 1.184 697 D CA -0.118 53.937 54.000 0.091 0.000 0.930 697 D CB 1.022 41.880 40.800 0.097 0.000 1.161 697 D HN 0.018 nan 8.370 nan 0.000 0.447 698 V N 2.332 122.290 119.914 0.073 0.000 2.655 698 V HA 0.089 4.206 4.120 -0.004 0.000 0.300 698 V C 0.138 176.239 176.094 0.011 0.000 1.044 698 V CA 0.258 62.572 62.300 0.023 0.000 1.095 698 V CB 0.447 32.239 31.823 -0.051 0.000 0.952 698 V HN 0.260 nan 8.190 nan 0.000 0.485 699 I N 6.769 127.332 120.570 -0.013 0.000 2.404 699 I HA 0.380 4.548 4.170 -0.004 0.000 0.293 699 I C -0.893 175.186 176.117 -0.063 0.000 0.992 699 I CA -0.580 60.744 61.300 0.040 0.000 1.149 699 I CB 1.576 39.617 38.000 0.069 0.000 1.315 699 I HN 0.505 nan 8.210 nan 0.000 0.446 700 Y N 3.235 123.558 120.300 0.038 0.000 2.307 700 Y HA 0.329 4.876 4.550 -0.005 0.000 0.324 700 Y C 1.140 177.055 175.900 0.024 0.000 1.238 700 Y CA -0.052 58.060 58.100 0.021 0.000 1.280 700 Y CB 1.550 40.019 38.460 0.014 0.000 1.248 700 Y HN 0.661 nan 8.280 nan 0.000 0.508 701 A N 1.715 124.624 122.820 0.148 0.000 2.030 701 A HA 0.287 4.604 4.320 -0.004 0.000 0.215 701 A C 1.792 179.453 177.584 0.129 0.000 1.164 701 A CA 0.767 52.868 52.037 0.107 0.000 0.697 701 A CB -0.933 18.102 19.000 0.058 0.000 0.827 701 A HN 1.409 nan 8.150 nan 0.000 0.457 702 G N -0.867 108.027 108.800 0.156 0.000 2.160 702 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.251 702 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.251 702 G C 0.124 175.069 174.900 0.075 0.000 1.008 702 G CA 0.442 45.598 45.100 0.094 0.000 0.724 702 G HN 0.938 nan 8.290 nan 0.000 0.514 703 H N 0.649 119.726 119.070 0.011 0.000 2.815 703 H HA 0.315 4.869 4.556 -0.005 0.000 0.350 703 H C -0.560 174.761 175.328 -0.012 0.000 1.080 703 H CA 0.574 56.614 56.048 -0.013 0.000 1.433 703 H CB 0.998 30.743 29.762 -0.028 0.000 1.432 703 H HN 0.164 nan 8.280 nan 0.000 0.592 704 D N 3.453 123.481 120.400 -0.620 0.000 2.411 704 D HA 0.029 4.666 4.640 -0.004 0.000 0.225 704 D C -0.050 176.067 176.300 -0.305 0.000 1.156 704 D CA -0.269 53.528 54.000 -0.338 0.000 0.874 704 D CB -0.218 40.417 40.800 -0.275 0.000 1.034 704 D HN 0.556 nan 8.370 nan 0.000 0.502 705 N N 2.290 120.966 118.700 -0.041 0.000 2.370 705 N HA 0.036 4.774 4.740 -0.004 0.000 0.198 705 N C 1.619 177.133 175.510 0.007 0.000 1.156 705 N CA 0.718 53.807 53.050 0.064 0.000 0.839 705 N CB 0.483 39.036 38.487 0.110 0.000 0.989 705 N HN 0.559 nan 8.380 nan 0.000 0.468 706 T N -0.274 114.262 114.554 -0.031 0.000 2.777 706 T HA -0.011 4.336 4.350 -0.004 0.000 0.266 706 T C 1.223 175.909 174.700 -0.023 0.000 1.040 706 T CA 1.423 63.507 62.100 -0.025 0.000 1.141 706 T CB -0.373 68.474 68.868 -0.035 0.000 0.868 706 T HN 0.318 nan 8.240 nan 0.000 0.444 707 K N 2.268 122.644 120.400 -0.040 0.000 2.143 707 K HA 0.599 4.917 4.320 -0.004 0.000 0.272 707 K C -2.675 173.923 176.600 -0.002 0.000 1.001 707 K CA -1.881 54.387 56.287 -0.031 0.000 0.915 707 K CB -0.181 32.286 32.500 -0.056 0.000 1.047 707 K HN 0.309 nan 8.250 nan 0.000 0.458 708 P HA 0.077 nan 4.420 nan 0.000 0.267 708 P C -0.764 176.559 177.300 0.037 0.000 1.200 708 P CA -0.377 62.734 63.100 0.019 0.000 0.772 708 P CB 0.443 32.148 31.700 0.008 0.000 0.855 709 D N 1.025 121.457 120.400 0.053 0.000 2.455 709 D HA 0.107 4.744 4.640 -0.004 0.000 0.241 709 D C 0.123 176.458 176.300 0.059 0.000 1.138 709 D CA 0.883 54.928 54.000 0.075 0.000 0.877 709 D CB 0.140 40.980 40.800 0.068 0.000 1.187 709 D HN 0.160 nan 8.370 nan 0.000 0.451 710 T N 0.218 114.818 114.554 0.076 0.000 2.887 710 T HA 0.183 4.530 4.350 -0.004 0.000 0.288 710 T C 1.503 176.280 174.700 0.128 0.000 1.021 710 T CA -0.585 61.558 62.100 0.072 0.000 1.000 710 T CB 1.626 70.526 68.868 0.053 0.000 1.034 710 T HN 0.342 nan 8.240 nan 0.000 0.467 711 S N 2.243 118.028 115.700 0.140 0.000 2.365 711 S HA -0.168 4.300 4.470 -0.004 0.000 0.225 711 S C 2.316 177.074 174.600 0.263 0.000 1.039 711 S CA 2.114 60.494 58.200 0.300 0.000 1.033 711 S CB -0.756 62.536 63.200 0.154 0.000 0.887 711 S HN 0.762 nan 8.310 nan 0.000 0.447 712 S N 2.294 118.084 115.700 0.150 0.000 2.383 712 S HA -0.123 4.345 4.470 -0.004 0.000 0.227 712 S C 2.182 176.817 174.600 0.057 0.000 1.026 712 S CA 1.498 59.756 58.200 0.096 0.000 0.981 712 S CB -1.227 62.014 63.200 0.068 0.000 0.818 712 S HN 0.899 nan 8.310 nan 0.000 0.472 713 S N 1.980 117.718 115.700 0.062 0.000 2.387 713 S HA 0.042 4.510 4.470 -0.004 0.000 0.226 713 S C 1.840 176.476 174.600 0.060 0.000 1.026 713 S CA 0.841 59.069 58.200 0.047 0.000 0.972 713 S CB -0.829 62.396 63.200 0.042 0.000 0.814 713 S HN 0.414 nan 8.310 nan 0.000 0.477 714 L N 1.498 122.764 121.223 0.072 0.000 2.056 714 L HA 0.176 4.513 4.340 -0.004 0.000 0.207 714 L C 2.239 179.024 176.870 -0.140 0.000 1.078 714 L CA 1.523 56.358 54.840 -0.008 0.000 0.749 714 L CB -0.646 41.418 42.059 0.009 0.000 0.901 714 L HN 0.345 nan 8.230 nan 0.000 0.433 715 L N -1.513 119.632 121.223 -0.131 0.000 2.109 715 L HA -0.142 4.195 4.340 -0.004 0.000 0.207 715 L C 2.314 179.062 176.870 -0.203 0.000 1.086 715 L CA 1.444 56.148 54.840 -0.227 0.000 0.760 715 L CB -1.091 40.858 42.059 -0.184 0.000 0.910 715 L HN 0.232 nan 8.230 nan 0.000 0.437 716 T N -1.102 113.375 114.554 -0.129 0.000 2.788 716 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 716 T C 2.169 176.810 174.700 -0.099 0.000 1.044 716 T CA 1.770 63.794 62.100 -0.128 0.000 1.139 716 T CB -0.076 68.755 68.868 -0.062 0.000 0.867 716 T HN 0.269 nan 8.240 nan 0.000 0.454 717 S N 0.456 116.124 115.700 -0.052 0.000 2.387 717 S HA 0.056 4.523 4.470 -0.004 0.000 0.226 717 S C 2.003 176.543 174.600 -0.100 0.000 1.026 717 S CA 0.589 58.784 58.200 -0.009 0.000 0.972 717 S CB -0.407 62.887 63.200 0.157 0.000 0.814 717 S HN 0.427 nan 8.310 nan 0.000 0.477 718 L N 1.550 122.654 121.223 -0.199 0.000 2.083 718 L HA -0.094 4.243 4.340 -0.004 0.000 0.209 718 L C 2.233 179.020 176.870 -0.139 0.000 1.083 718 L CA 1.123 55.815 54.840 -0.248 0.000 0.752 718 L CB -0.574 41.253 42.059 -0.387 0.000 0.899 718 L HN 0.313 nan 8.230 nan 0.000 0.433 719 N N -0.527 118.075 118.700 -0.162 0.000 2.354 719 N HA -0.114 4.623 4.740 -0.004 0.000 0.179 719 N C 1.843 177.311 175.510 -0.070 0.000 1.021 719 N CA 0.727 53.696 53.050 -0.135 0.000 0.887 719 N CB -0.058 38.233 38.487 -0.327 0.000 0.974 719 N HN 0.429 nan 8.380 nan 0.000 0.437 720 Q N 0.281 120.044 119.800 -0.062 0.000 2.084 720 Q HA -0.088 4.250 4.340 -0.004 0.000 0.202 720 Q C 1.923 177.928 176.000 0.008 0.000 0.978 720 Q CA 0.872 56.664 55.803 -0.018 0.000 0.844 720 Q CB -0.121 28.612 28.738 -0.009 0.000 0.898 720 Q HN 0.202 nan 8.270 nan 0.000 0.426 721 L N 0.410 121.636 121.223 0.006 0.000 2.056 721 L HA -0.035 4.303 4.340 -0.004 0.000 0.207 721 L C 2.083 178.988 176.870 0.058 0.000 1.078 721 L CA 2.240 57.101 54.840 0.035 0.000 0.749 721 L CB -1.015 41.058 42.059 0.022 0.000 0.901 721 L HN 0.159 nan 8.230 nan 0.000 0.433 722 G N -1.051 107.784 108.800 0.059 0.000 2.440 722 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.218 722 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.218 722 G C 1.478 176.422 174.900 0.072 0.000 1.154 722 G CA 0.955 46.118 45.100 0.105 0.000 0.767 722 G HN 0.495 nan 8.290 nan 0.000 0.552 723 E N 0.550 120.770 120.200 0.033 0.000 2.085 723 E HA -0.098 4.249 4.350 -0.004 0.000 0.194 723 E C 2.613 179.236 176.600 0.038 0.000 0.994 723 E CA 1.093 57.503 56.400 0.017 0.000 0.801 723 E CB -0.176 29.531 29.700 0.013 0.000 0.743 723 E HN 0.459 nan 8.360 nan 0.000 0.453 724 R N -0.293 120.237 120.500 0.050 0.000 2.075 724 R HA -0.077 4.261 4.340 -0.004 0.000 0.232 724 R C 2.619 178.963 176.300 0.073 0.000 1.126 724 R CA 1.637 57.774 56.100 0.061 0.000 0.963 724 R CB -0.214 30.126 30.300 0.067 0.000 0.858 724 R HN 0.308 nan 8.270 nan 0.000 0.435 725 Q N 0.328 120.178 119.800 0.083 0.000 2.084 725 Q HA -0.162 4.176 4.340 -0.004 0.000 0.202 725 Q C 2.097 178.155 176.000 0.097 0.000 0.978 725 Q CA 1.087 56.946 55.803 0.093 0.000 0.844 725 Q CB -0.151 28.657 28.738 0.117 0.000 0.898 725 Q HN 0.168 nan 8.270 nan 0.000 0.426 726 L N 0.588 121.870 121.223 0.098 0.000 2.042 726 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 726 L C 1.819 178.739 176.870 0.084 0.000 1.076 726 L CA 1.593 56.488 54.840 0.092 0.000 0.749 726 L CB -0.521 41.553 42.059 0.025 0.000 0.893 726 L HN 0.149 nan 8.230 nan 0.000 0.432 727 L N -0.809 120.455 121.223 0.068 0.000 2.042 727 L HA -0.203 4.134 4.340 -0.004 0.000 0.210 727 L C 2.810 179.738 176.870 0.097 0.000 1.076 727 L CA 2.045 56.929 54.840 0.073 0.000 0.749 727 L CB -1.686 40.408 42.059 0.059 0.000 0.893 727 L HN 0.386 nan 8.230 nan 0.000 0.432 728 S N -1.061 114.698 115.700 0.098 0.000 2.383 728 S HA -0.111 4.357 4.470 -0.004 0.000 0.227 728 S C 2.076 176.769 174.600 0.155 0.000 1.026 728 S CA 1.051 59.319 58.200 0.113 0.000 0.981 728 S CB -0.154 63.098 63.200 0.086 0.000 0.818 728 S HN 0.175 nan 8.310 nan 0.000 0.472 729 V N 1.462 121.460 119.914 0.140 0.000 2.343 729 V HA -0.123 3.994 4.120 -0.004 0.000 0.247 729 V C 2.428 178.700 176.094 0.297 0.000 1.051 729 V CA 1.723 64.152 62.300 0.216 0.000 1.036 729 V CB -0.654 31.268 31.823 0.165 0.000 0.654 729 V HN 0.402 nan 8.190 nan 0.000 0.451 730 V N 0.208 120.241 119.914 0.198 0.000 2.255 730 V HA -0.306 3.811 4.120 -0.004 0.000 0.247 730 V C 2.482 178.676 176.094 0.167 0.000 1.051 730 V CA 2.441 64.844 62.300 0.171 0.000 1.018 730 V CB -0.737 31.161 31.823 0.124 0.000 0.641 730 V HN 0.545 nan 8.190 nan 0.000 0.445 731 K N -0.281 120.217 120.400 0.163 0.000 2.032 731 K HA -0.263 4.055 4.320 -0.004 0.000 0.209 731 K C 1.853 178.560 176.600 0.178 0.000 1.048 731 K CA 2.072 58.448 56.287 0.148 0.000 0.927 731 K CB -0.776 31.805 32.500 0.135 0.000 0.712 731 K HN 0.545 nan 8.250 nan 0.000 0.441 732 W N 1.407 122.716 121.300 0.014 0.000 2.321 732 W HA -0.275 4.378 4.660 -0.011 0.000 0.306 732 W C 2.155 178.649 176.519 -0.041 0.000 1.217 732 W CA 2.998 60.337 57.345 -0.011 0.000 1.257 732 W CB -0.908 28.536 29.460 -0.026 0.000 1.145 732 W HN 0.263 nan 8.180 nan 0.000 0.509 733 S N 0.026 115.668 115.700 -0.098 0.000 2.402 733 S HA -0.192 4.276 4.470 -0.004 0.000 0.229 733 S C 1.736 176.263 174.600 -0.120 0.000 1.021 733 S CA 1.452 59.373 58.200 -0.465 0.000 0.974 733 S CB -0.613 62.381 63.200 -0.343 0.000 0.800 733 S HN 0.439 nan 8.310 nan 0.000 0.484 734 K N 0.906 121.312 120.400 0.010 0.000 2.283 734 K HA 0.135 4.452 4.320 -0.004 0.000 0.202 734 K C 1.728 178.324 176.600 -0.006 0.000 1.048 734 K CA 1.155 57.471 56.287 0.048 0.000 0.948 734 K CB -0.127 32.408 32.500 0.059 0.000 0.742 734 K HN 0.361 nan 8.250 nan 0.000 0.458 735 S N 0.543 116.197 115.700 -0.078 0.000 2.517 735 S HA 0.067 4.534 4.470 -0.004 0.000 0.214 735 S C 0.137 174.647 174.600 -0.150 0.000 0.991 735 S CA -0.387 57.766 58.200 -0.079 0.000 0.906 735 S CB 0.174 63.352 63.200 -0.037 0.000 0.789 735 S HN 0.124 nan 8.310 nan 0.000 0.513 736 L N 4.079 125.115 121.223 -0.312 0.000 2.361 736 L HA 0.364 4.701 4.340 -0.004 0.000 0.278 736 L C -2.835 173.979 176.870 -0.095 0.000 1.113 736 L CA -2.081 52.538 54.840 -0.370 0.000 0.849 736 L CB -0.033 41.532 42.059 -0.822 0.000 1.155 736 L HN -0.165 nan 8.230 nan 0.000 0.452 737 P HA 0.243 nan 4.420 nan 0.000 0.263 737 P C 0.623 178.021 177.300 0.162 0.000 1.195 737 P CA 0.915 64.065 63.100 0.084 0.000 0.762 737 P CB 0.824 32.568 31.700 0.075 0.000 0.799 738 G N 2.716 111.583 108.800 0.111 0.000 2.317 738 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.227 738 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.227 738 G C 0.922 175.905 174.900 0.138 0.000 1.042 738 G CA 0.119 45.293 45.100 0.123 0.000 0.623 738 G HN 0.467 nan 8.290 nan 0.000 0.509 739 F N 3.075 123.006 119.950 -0.032 0.000 2.186 739 F HA 0.063 4.581 4.527 -0.014 0.000 0.299 739 F C 2.806 178.587 175.800 -0.031 0.000 1.090 739 F CA 2.045 60.016 58.000 -0.047 0.000 1.307 739 F CB -0.150 38.766 39.000 -0.139 0.000 1.019 739 F HN 0.382 nan 8.300 nan 0.000 0.489 740 R N -0.147 120.383 120.500 0.050 0.000 2.285 740 R HA -0.072 4.266 4.340 -0.004 0.000 0.213 740 R C 0.952 177.198 176.300 -0.089 0.000 1.068 740 R CA 1.753 57.827 56.100 -0.042 0.000 1.004 740 R CB -1.136 29.167 30.300 0.004 0.000 0.873 740 R HN 0.360 nan 8.270 nan 0.000 0.467 741 N N 0.388 119.046 118.700 -0.070 0.000 2.336 741 N HA 0.152 4.889 4.740 -0.004 0.000 0.189 741 N C -0.212 175.252 175.510 -0.076 0.000 1.113 741 N CA -0.287 52.727 53.050 -0.060 0.000 0.858 741 N CB 0.281 38.755 38.487 -0.022 0.000 0.970 741 N HN 0.066 nan 8.380 nan 0.000 0.471 742 L N 0.622 121.761 121.223 -0.138 0.000 2.466 742 L HA 0.113 4.450 4.340 -0.004 0.000 0.257 742 L C 1.105 177.894 176.870 -0.135 0.000 1.189 742 L CA -0.592 54.175 54.840 -0.122 0.000 0.813 742 L CB 0.256 42.176 42.059 -0.233 0.000 1.118 742 L HN 0.332 nan 8.230 nan 0.000 0.471 743 H N 2.011 121.004 119.070 -0.128 0.000 2.972 743 H HA -0.029 4.518 4.556 -0.015 0.000 0.343 743 H C 1.067 176.307 175.328 -0.147 0.000 1.054 743 H CA 0.505 56.486 56.048 -0.112 0.000 1.412 743 H CB 1.018 30.727 29.762 -0.088 0.000 1.385 743 H HN 0.627 nan 8.280 nan 0.000 0.600 744 I N 1.057 121.388 120.570 -0.398 0.000 2.335 744 I HA -0.229 3.939 4.170 -0.004 0.000 0.251 744 I C 1.252 177.371 176.117 0.002 0.000 1.129 744 I CA 1.393 62.584 61.300 -0.182 0.000 1.402 744 I CB -0.143 37.745 38.000 -0.186 0.000 1.069 744 I HN 0.344 nan 8.210 nan 0.000 0.424 745 D N 1.638 122.204 120.400 0.276 0.000 2.178 745 D HA -0.150 4.487 4.640 -0.004 0.000 0.202 745 D C 1.812 178.114 176.300 0.004 0.000 0.974 745 D CA 1.277 55.354 54.000 0.129 0.000 0.841 745 D CB -0.345 40.505 40.800 0.084 0.000 0.953 745 D HN 0.460 nan 8.370 nan 0.000 0.478 746 D N 0.855 121.260 120.400 0.009 0.000 2.097 746 D HA -0.130 4.508 4.640 -0.004 0.000 0.195 746 D C 2.118 178.331 176.300 -0.145 0.000 0.989 746 D CA 0.803 54.742 54.000 -0.102 0.000 0.827 746 D CB -0.269 40.473 40.800 -0.095 0.000 0.966 746 D HN 0.332 nan 8.370 nan 0.000 0.456 747 Q N 0.092 119.756 119.800 -0.226 0.000 2.061 747 Q HA -0.102 4.236 4.340 -0.004 0.000 0.204 747 Q C 2.506 178.537 176.000 0.051 0.000 0.984 747 Q CA 0.823 56.461 55.803 -0.276 0.000 0.846 747 Q CB -0.066 28.453 28.738 -0.365 0.000 0.902 747 Q HN 0.335 nan 8.270 nan 0.000 0.421 748 I N 0.230 120.802 120.570 0.003 0.000 2.179 748 I HA -0.286 3.881 4.170 -0.004 0.000 0.242 748 I C 2.253 178.352 176.117 -0.029 0.000 1.088 748 I CA 1.236 62.550 61.300 0.022 0.000 1.357 748 I CB -0.332 37.666 38.000 -0.003 0.000 1.051 748 I HN 0.227 nan 8.210 nan 0.000 0.409 749 T N 1.229 115.704 114.554 -0.132 0.000 2.684 749 T HA -0.155 4.193 4.350 -0.004 0.000 0.267 749 T C 1.909 176.367 174.700 -0.404 0.000 1.036 749 T CA 1.337 63.223 62.100 -0.356 0.000 1.148 749 T CB -0.313 68.284 68.868 -0.452 0.000 0.863 749 T HN 0.239 nan 8.240 nan 0.000 0.436 750 L N 0.084 121.229 121.223 -0.130 0.000 2.141 750 L HA 0.010 4.347 4.340 -0.004 0.000 0.209 750 L C 2.382 179.370 176.870 0.197 0.000 1.094 750 L CA 1.005 55.893 54.840 0.079 0.000 0.763 750 L CB -0.507 41.739 42.059 0.312 0.000 0.908 750 L HN 0.280 nan 8.230 nan 0.000 0.437 751 I N -0.666 120.041 120.570 0.228 0.000 2.252 751 I HA -0.274 3.893 4.170 -0.004 0.000 0.245 751 I C 2.512 178.810 176.117 0.302 0.000 1.102 751 I CA 1.176 62.628 61.300 0.254 0.000 1.385 751 I CB -0.227 37.914 38.000 0.234 0.000 1.064 751 I HN 0.321 nan 8.210 nan 0.000 0.414 752 Q N -0.346 119.575 119.800 0.201 0.000 2.226 752 Q HA -0.198 4.140 4.340 -0.004 0.000 0.204 752 Q C 1.951 178.252 176.000 0.503 0.000 0.975 752 Q CA 1.350 57.331 55.803 0.297 0.000 0.866 752 Q CB -0.022 28.780 28.738 0.107 0.000 0.915 752 Q HN 0.499 nan 8.270 nan 0.000 0.440 753 Y N -0.398 120.034 120.300 0.220 0.000 2.365 753 Y HA -0.023 4.533 4.550 0.011 0.000 0.293 753 Y C 2.397 178.376 175.900 0.132 0.000 1.119 753 Y CA 0.952 59.142 58.100 0.150 0.000 1.203 753 Y CB -0.095 38.427 38.460 0.103 0.000 1.026 753 Y HN 0.130 nan 8.280 nan 0.000 0.549 754 S N -0.795 115.105 115.700 0.333 0.000 2.559 754 S HA -0.027 4.440 4.470 -0.004 0.000 0.226 754 S C 1.671 176.337 174.600 0.111 0.000 1.000 754 S CA -0.357 57.946 58.200 0.171 0.000 0.948 754 S CB -1.006 62.298 63.200 0.173 0.000 0.870 754 S HN 0.571 nan 8.310 nan 0.000 0.497 755 W N 1.731 123.127 121.300 0.160 0.000 2.321 755 W HA -0.184 4.483 4.660 0.011 0.000 0.306 755 W C 1.635 178.230 176.519 0.126 0.000 1.217 755 W CA 1.261 58.683 57.345 0.129 0.000 1.257 755 W CB -1.092 28.442 29.460 0.122 0.000 1.145 755 W HN 0.445 nan 8.180 nan 0.000 0.509 756 M N 2.353 121.466 119.600 -0.812 0.000 2.132 756 M HA -0.119 4.359 4.480 -0.004 0.000 0.263 756 M C 2.318 178.448 176.300 -0.283 0.000 1.065 756 M CA 2.676 57.547 55.300 -0.716 0.000 1.122 756 M CB -0.767 31.265 32.600 -0.948 0.000 1.365 756 M HN -0.091 nan 8.290 nan 0.000 0.411 757 S N 0.626 116.178 115.700 -0.248 0.000 2.359 757 S HA -0.119 4.349 4.470 -0.004 0.000 0.224 757 S C 1.843 176.420 174.600 -0.039 0.000 1.035 757 S CA 1.738 59.847 58.200 -0.151 0.000 1.018 757 S CB -0.688 62.410 63.200 -0.170 0.000 0.876 757 S HN 0.563 nan 8.310 nan 0.000 0.448 758 L N 0.527 121.746 121.223 -0.007 0.000 2.046 758 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 758 L C 2.513 179.456 176.870 0.122 0.000 1.077 758 L CA 1.254 56.119 54.840 0.042 0.000 0.747 758 L CB -0.436 41.635 42.059 0.020 0.000 0.896 758 L HN 0.348 nan 8.230 nan 0.000 0.432 759 M N -1.648 118.026 119.600 0.123 0.000 2.288 759 M HA -0.135 4.343 4.480 -0.004 0.000 0.266 759 M C 2.311 178.705 176.300 0.157 0.000 1.072 759 M CA 0.932 56.329 55.300 0.161 0.000 1.132 759 M CB -0.093 32.643 32.600 0.225 0.000 1.386 759 M HN 0.064 nan 8.290 nan 0.000 0.432 760 V N -0.208 119.776 119.914 0.117 0.000 2.427 760 V HA -0.240 3.878 4.120 -0.004 0.000 0.248 760 V C 2.050 178.254 176.094 0.182 0.000 1.051 760 V CA 1.717 64.079 62.300 0.104 0.000 1.048 760 V CB -0.375 31.467 31.823 0.032 0.000 0.666 760 V HN 0.376 nan 8.190 nan 0.000 0.456 761 F N 1.507 121.501 119.950 0.074 0.000 2.186 761 F HA 0.064 4.588 4.527 -0.004 0.000 0.299 761 F C 2.160 178.189 175.800 0.381 0.000 1.090 761 F CA 1.563 59.686 58.000 0.205 0.000 1.307 761 F CB -0.874 38.230 39.000 0.173 0.000 1.019 761 F HN 0.200 nan 8.300 nan 0.000 0.489 762 G N 0.195 109.238 108.800 0.405 0.000 2.418 762 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.217 762 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.217 762 G C 1.640 176.663 174.900 0.205 0.000 1.158 762 G CA 0.904 46.207 45.100 0.337 0.000 0.771 762 G HN 0.414 nan 8.290 nan 0.000 0.545 763 L N 1.671 122.971 121.223 0.129 0.000 2.042 763 L HA 0.085 4.423 4.340 -0.004 0.000 0.210 763 L C 2.701 179.554 176.870 -0.027 0.000 1.076 763 L CA 2.527 57.372 54.840 0.007 0.000 0.749 763 L CB -0.984 41.029 42.059 -0.076 0.000 0.893 763 L HN 0.148 nan 8.230 nan 0.000 0.432 764 G N -1.101 107.694 108.800 -0.009 0.000 2.421 764 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.216 764 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.216 764 G C 1.504 176.477 174.900 0.122 0.000 1.171 764 G CA 0.683 45.720 45.100 -0.104 0.000 0.775 764 G HN 0.646 nan 8.290 nan 0.000 0.543 765 W N 1.494 122.793 121.300 -0.001 0.000 2.379 765 W HA -0.042 4.615 4.660 -0.004 0.000 0.307 765 W C 2.671 179.058 176.519 -0.220 0.000 1.200 765 W CA 1.089 58.285 57.345 -0.248 0.000 1.297 765 W CB -0.018 28.815 29.460 -1.046 0.000 1.140 765 W HN 0.170 nan 8.180 nan 0.000 0.507 766 R N 0.148 120.579 120.500 -0.116 0.000 2.096 766 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 766 R C 2.423 178.526 176.300 -0.328 0.000 1.127 766 R CA 1.853 57.810 56.100 -0.239 0.000 0.968 766 R CB -0.647 29.654 30.300 0.001 0.000 0.861 766 R HN 0.046 nan 8.270 nan 0.000 0.440 767 S N 0.363 115.976 115.700 -0.144 0.000 2.356 767 S HA -0.185 4.283 4.470 -0.004 0.000 0.223 767 S C 1.605 176.143 174.600 -0.104 0.000 1.032 767 S CA 1.192 59.344 58.200 -0.080 0.000 1.005 767 S CB -0.424 62.757 63.200 -0.031 0.000 0.867 767 S HN 0.378 nan 8.310 nan 0.000 0.449 768 Y N 2.597 122.722 120.300 -0.291 0.000 2.128 768 Y HA -0.142 4.405 4.550 -0.005 0.000 0.284 768 Y C 2.279 177.855 175.900 -0.539 0.000 1.154 768 Y CA 1.856 59.747 58.100 -0.350 0.000 1.149 768 Y CB -0.508 37.757 38.460 -0.324 0.000 0.976 768 Y HN 0.107 nan 8.280 nan 0.000 0.505 769 K N -1.447 118.398 120.400 -0.926 0.000 2.103 769 K HA -0.124 4.194 4.320 -0.004 0.000 0.204 769 K C 1.897 177.946 176.600 -0.917 0.000 1.052 769 K CA 1.746 57.333 56.287 -1.168 0.000 0.945 769 K CB -0.241 31.391 32.500 -1.446 0.000 0.722 769 K HN 0.405 nan 8.250 nan 0.000 0.443 770 H N -1.513 117.213 119.070 -0.573 0.000 2.557 770 H HA 0.122 4.675 4.556 -0.005 0.000 0.281 770 H C 0.803 175.964 175.328 -0.277 0.000 0.990 770 H CA 1.320 57.066 56.048 -0.502 0.000 1.278 770 H CB 0.899 30.093 29.762 -0.948 0.000 1.451 770 H HN 0.157 nan 8.280 nan 0.000 0.516 771 V N -2.297 117.549 119.914 -0.114 0.000 2.909 771 V HA 0.353 4.471 4.120 -0.004 0.000 0.362 771 V C 0.517 176.603 176.094 -0.012 0.000 1.356 771 V CA -0.265 62.032 62.300 -0.005 0.000 1.195 771 V CB 0.416 32.297 31.823 0.097 0.000 1.256 771 V HN 0.165 nan 8.190 nan 0.000 0.567 772 S N 1.041 116.688 115.700 -0.088 0.000 3.521 772 S HA -0.208 4.260 4.470 -0.004 0.000 0.328 772 S C 1.717 176.356 174.600 0.064 0.000 1.165 772 S CA 1.670 59.844 58.200 -0.043 0.000 0.941 772 S CB -1.605 61.586 63.200 -0.016 0.000 0.951 772 S HN 2.484 nan 8.310 nan 0.000 0.539 773 G N -0.246 108.611 108.800 0.095 0.000 2.162 773 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.260 773 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.260 773 G C 0.299 175.401 174.900 0.337 0.000 0.976 773 G CA 0.628 45.836 45.100 0.179 0.000 0.655 773 G HN 0.567 nan 8.290 nan 0.000 0.533 774 Q N -0.788 119.182 119.800 0.283 0.000 2.179 774 Q HA 0.488 4.826 4.340 -0.004 0.000 0.213 774 Q C 1.015 177.177 176.000 0.270 0.000 0.833 774 Q CA 0.588 56.653 55.803 0.436 0.000 0.990 774 Q CB 0.344 29.232 28.738 0.249 0.000 1.132 774 Q HN 0.766 nan 8.270 nan 0.000 0.493 775 M N -0.085 119.554 119.600 0.065 0.000 2.618 775 M HA 0.430 4.908 4.480 -0.004 0.000 0.281 775 M C -0.915 175.222 176.300 -0.270 0.000 1.267 775 M CA -0.731 54.450 55.300 -0.199 0.000 0.845 775 M CB 2.242 34.793 32.600 -0.082 0.000 1.732 775 M HN -0.177 nan 8.290 nan 0.000 0.461 776 L N 1.856 122.835 121.223 -0.407 0.000 2.261 776 L HA 0.280 4.618 4.340 -0.004 0.000 0.289 776 L C -1.160 175.492 176.870 -0.364 0.000 1.059 776 L CA -0.320 54.241 54.840 -0.464 0.000 0.816 776 L CB 0.238 41.929 42.059 -0.613 0.000 1.191 776 L HN 0.572 nan 8.230 nan 0.000 0.431 777 Y N 4.079 124.143 120.300 -0.393 0.000 2.821 777 Y HA 0.197 4.744 4.550 -0.005 0.000 0.331 777 Y C 0.684 176.434 175.900 -0.250 0.000 1.251 777 Y CA -0.436 57.526 58.100 -0.230 0.000 1.494 777 Y CB -0.051 38.334 38.460 -0.125 0.000 1.493 777 Y HN 0.489 nan 8.280 nan 0.000 0.496 778 F N 2.273 122.177 119.950 -0.076 0.000 2.134 778 F HA 0.020 4.544 4.527 -0.006 0.000 0.299 778 F C 1.497 177.246 175.800 -0.085 0.000 1.097 778 F CA 1.279 59.241 58.000 -0.062 0.000 1.264 778 F CB -0.117 38.814 39.000 -0.115 0.000 1.001 778 F HN 0.431 nan 8.300 nan 0.000 0.479 779 A N -1.807 120.944 122.820 -0.116 0.000 2.581 779 A HA 0.494 4.812 4.320 -0.004 0.000 0.290 779 A C -2.170 174.985 177.584 -0.716 0.000 1.119 779 A CA -0.986 50.889 52.037 -0.270 0.000 0.670 779 A CB 0.218 19.132 19.000 -0.143 0.000 1.280 779 A HN -0.184 nan 8.150 nan 0.000 0.425 780 P HA -0.061 nan 4.420 nan 0.000 0.220 780 P C 0.253 177.338 177.300 -0.358 0.000 1.148 780 P CA 1.741 64.456 63.100 -0.642 0.000 0.803 780 P CB 0.088 31.516 31.700 -0.453 0.000 0.782 781 D N -1.629 118.661 120.400 -0.183 0.000 2.388 781 D HA 0.109 4.747 4.640 -0.004 0.000 0.221 781 D C 0.003 176.260 176.300 -0.072 0.000 1.133 781 D CA -0.161 53.823 54.000 -0.028 0.000 0.831 781 D CB -0.283 40.611 40.800 0.158 0.000 0.962 781 D HN 0.059 nan 8.370 nan 0.000 0.502 782 L N 0.872 121.981 121.223 -0.189 0.000 2.534 782 L HA 0.435 4.773 4.340 -0.004 0.000 0.259 782 L C -1.801 174.988 176.870 -0.135 0.000 1.108 782 L CA -0.567 54.163 54.840 -0.184 0.000 0.905 782 L CB 0.836 42.769 42.059 -0.211 0.000 1.138 782 L HN -0.041 nan 8.230 nan 0.000 0.475 783 I N 4.307 124.786 120.570 -0.151 0.000 2.436 783 I HA 0.399 4.567 4.170 -0.004 0.000 0.289 783 I C -0.728 175.355 176.117 -0.056 0.000 1.010 783 I CA -0.606 60.612 61.300 -0.137 0.000 1.098 783 I CB 1.994 39.870 38.000 -0.207 0.000 1.266 783 I HN 0.289 nan 8.210 nan 0.000 0.434 784 L N 6.503 127.714 121.223 -0.019 0.000 2.295 784 L HA 0.338 4.675 4.340 -0.004 0.000 0.281 784 L C -0.138 176.643 176.870 -0.148 0.000 1.018 784 L CA -0.744 54.072 54.840 -0.040 0.000 0.841 784 L CB 1.006 43.084 42.059 0.031 0.000 1.218 784 L HN 0.677 nan 8.230 nan 0.000 0.424 785 N N 1.407 120.034 118.700 -0.122 0.000 2.347 785 N HA -0.044 4.693 4.740 -0.004 0.000 0.253 785 N C 0.703 176.103 175.510 -0.184 0.000 1.274 785 N CA -0.384 52.572 53.050 -0.157 0.000 0.941 785 N CB 0.671 39.115 38.487 -0.072 0.000 1.200 785 N HN 0.535 nan 8.380 nan 0.000 0.514 786 E N -1.042 119.053 120.200 -0.175 0.000 2.110 786 E HA -0.321 4.026 4.350 -0.004 0.000 0.193 786 E C 1.455 178.000 176.600 -0.093 0.000 0.988 786 E CA 1.051 57.378 56.400 -0.121 0.000 0.804 786 E CB 0.007 29.780 29.700 0.121 0.000 0.745 786 E HN 0.671 nan 8.360 nan 0.000 0.458 787 Q N 0.909 120.664 119.800 -0.074 0.000 2.124 787 Q HA -0.167 4.170 4.340 -0.004 0.000 0.202 787 Q C 2.033 177.968 176.000 -0.108 0.000 0.977 787 Q CA 1.782 57.527 55.803 -0.096 0.000 0.850 787 Q CB -0.158 28.545 28.738 -0.059 0.000 0.901 787 Q HN 0.160 nan 8.270 nan 0.000 0.429 788 R N -0.968 119.483 120.500 -0.081 0.000 2.115 788 R HA -0.037 4.300 4.340 -0.004 0.000 0.226 788 R C 2.128 178.399 176.300 -0.049 0.000 1.100 788 R CA 1.322 57.387 56.100 -0.058 0.000 0.980 788 R CB -0.086 30.187 30.300 -0.046 0.000 0.875 788 R HN 0.359 nan 8.270 nan 0.000 0.445 789 M N 0.177 119.745 119.600 -0.053 0.000 2.080 789 M HA -0.197 4.281 4.480 -0.004 0.000 0.260 789 M C 2.172 178.452 176.300 -0.032 0.000 1.068 789 M CA 1.824 57.148 55.300 0.040 0.000 1.109 789 M CB -0.190 32.490 32.600 0.134 0.000 1.342 789 M HN 0.012 nan 8.290 nan 0.000 0.405 790 K N 0.203 120.411 120.400 -0.321 0.000 2.148 790 K HA -0.129 4.189 4.320 -0.004 0.000 0.204 790 K C 1.539 177.972 176.600 -0.277 0.000 1.050 790 K CA 1.091 56.997 56.287 -0.634 0.000 0.942 790 K CB -0.010 32.082 32.500 -0.681 0.000 0.724 790 K HN 0.430 nan 8.250 nan 0.000 0.446 791 E N -0.067 120.037 120.200 -0.160 0.000 2.481 791 E HA -0.065 4.282 4.350 -0.004 0.000 0.195 791 E C 1.642 178.203 176.600 -0.066 0.000 1.047 791 E CA 0.617 56.958 56.400 -0.099 0.000 0.867 791 E CB 0.314 29.971 29.700 -0.071 0.000 0.858 791 E HN 0.251 nan 8.360 nan 0.000 0.513 792 S N 0.006 115.684 115.700 -0.037 0.000 2.470 792 S HA -0.072 4.396 4.470 -0.004 0.000 0.225 792 S C 1.412 175.914 174.600 -0.164 0.000 1.006 792 S CA 0.627 58.839 58.200 0.020 0.000 0.934 792 S CB 0.131 63.443 63.200 0.186 0.000 0.778 792 S HN 0.235 nan 8.310 nan 0.000 0.517 793 S N -0.546 114.973 115.700 -0.302 0.000 2.659 793 S HA -0.173 4.294 4.470 -0.004 0.000 0.264 793 S C 0.075 174.209 174.600 -0.776 0.000 1.310 793 S CA 0.678 58.532 58.200 -0.577 0.000 1.262 793 S CB -2.810 59.990 63.200 -0.666 0.000 1.548 793 S HN 0.655 nan 8.310 nan 0.000 0.657 794 F N 0.632 120.615 119.950 0.054 0.000 2.814 794 F HA 0.480 5.006 4.527 -0.002 0.000 0.326 794 F C 1.342 177.193 175.800 0.086 0.000 1.159 794 F CA -0.598 57.414 58.000 0.019 0.000 1.234 794 F CB -0.002 38.977 39.000 -0.035 0.000 1.016 794 F HN 0.269 nan 8.300 nan 0.000 0.510 795 Y N 1.076 121.415 120.300 0.064 0.000 2.165 795 Y HA -0.281 4.266 4.550 -0.004 0.000 0.286 795 Y C 2.521 178.466 175.900 0.076 0.000 1.155 795 Y CA 1.690 59.830 58.100 0.067 0.000 1.164 795 Y CB -0.649 37.833 38.460 0.037 0.000 0.978 795 Y HN 0.202 nan 8.280 nan 0.000 0.513 796 S N -0.269 115.448 115.700 0.029 0.000 2.359 796 S HA -0.202 4.266 4.470 -0.004 0.000 0.224 796 S C 2.178 176.750 174.600 -0.048 0.000 1.035 796 S CA 1.686 59.834 58.200 -0.086 0.000 1.018 796 S CB -0.614 62.568 63.200 -0.030 0.000 0.876 796 S HN 0.520 nan 8.310 nan 0.000 0.448 797 L N 0.651 121.867 121.223 -0.011 0.000 2.046 797 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 797 L C 2.843 179.725 176.870 0.020 0.000 1.077 797 L CA 1.306 56.121 54.840 -0.042 0.000 0.747 797 L CB -0.741 41.228 42.059 -0.150 0.000 0.896 797 L HN 0.465 nan 8.230 nan 0.000 0.432 798 C N -0.275 119.074 119.300 0.081 0.000 2.429 798 C HA -0.140 4.317 4.460 -0.004 0.000 0.277 798 C C 2.723 177.784 174.990 0.119 0.000 1.262 798 C CA 0.438 59.525 59.018 0.114 0.000 1.733 798 C CB -0.813 27.023 27.740 0.160 0.000 2.010 798 C HN 0.433 nan 8.230 nan 0.000 0.483 799 L N 0.259 121.518 121.223 0.061 0.000 2.079 799 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 799 L C 2.664 179.575 176.870 0.068 0.000 1.081 799 L CA 1.684 56.578 54.840 0.090 0.000 0.752 799 L CB -1.122 40.850 42.059 -0.145 0.000 0.896 799 L HN 0.365 nan 8.230 nan 0.000 0.433 800 T N -0.435 114.127 114.554 0.014 0.000 2.777 800 T HA -0.142 4.206 4.350 -0.004 0.000 0.266 800 T C 1.933 176.644 174.700 0.017 0.000 1.040 800 T CA 1.344 63.443 62.100 -0.002 0.000 1.141 800 T CB -0.120 68.737 68.868 -0.017 0.000 0.868 800 T HN 0.240 nan 8.240 nan 0.000 0.444 801 M N -0.656 118.969 119.600 0.041 0.000 2.254 801 M HA -0.011 4.467 4.480 -0.004 0.000 0.265 801 M C 2.020 178.362 176.300 0.071 0.000 1.066 801 M CA 1.083 56.400 55.300 0.028 0.000 1.123 801 M CB -0.257 32.360 32.600 0.029 0.000 1.388 801 M HN 0.319 nan 8.290 nan 0.000 0.425 802 W N 1.977 123.212 121.300 -0.107 0.000 2.721 802 W HA -0.074 4.583 4.660 -0.005 0.000 0.245 802 W C 1.819 178.252 176.519 -0.143 0.000 1.276 802 W CA 0.927 58.199 57.345 -0.122 0.000 1.342 802 W CB -0.529 28.885 29.460 -0.076 0.000 1.135 802 W HN 0.315 nan 8.180 nan 0.000 0.654 803 Q N -0.244 119.558 119.800 0.003 0.000 2.170 803 Q HA -0.198 4.139 4.340 -0.004 0.000 0.203 803 Q C 2.119 178.000 176.000 -0.199 0.000 0.976 803 Q CA 1.946 57.668 55.803 -0.134 0.000 0.858 803 Q CB -0.292 28.384 28.738 -0.104 0.000 0.907 803 Q HN 0.332 nan 8.270 nan 0.000 0.433 804 I N 1.031 121.470 120.570 -0.218 0.000 2.193 804 I HA -0.171 3.997 4.170 -0.004 0.000 0.240 804 I C -0.782 174.916 176.117 -0.698 0.000 1.084 804 I CA 0.740 61.775 61.300 -0.442 0.000 1.365 804 I CB -1.261 36.500 38.000 -0.399 0.000 1.064 804 I HN 0.144 nan 8.210 nan 0.000 0.410 805 P HA -0.183 nan 4.420 nan 0.000 0.218 805 P C 1.308 178.453 177.300 -0.258 0.000 1.149 805 P CA 1.432 64.322 63.100 -0.350 0.000 0.817 805 P CB -0.139 31.538 31.700 -0.039 0.000 0.785 806 Q N 0.197 119.846 119.800 -0.252 0.000 2.124 806 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 806 Q C 2.155 178.032 176.000 -0.204 0.000 0.977 806 Q CA 1.418 57.070 55.803 -0.251 0.000 0.850 806 Q CB -0.667 27.855 28.738 -0.359 0.000 0.901 806 Q HN 0.349 nan 8.270 nan 0.000 0.429 807 E N 0.155 120.221 120.200 -0.224 0.000 2.150 807 E HA -0.061 4.287 4.350 -0.004 0.000 0.193 807 E C 1.646 178.228 176.600 -0.031 0.000 0.985 807 E CA 0.724 57.046 56.400 -0.131 0.000 0.814 807 E CB -0.184 29.440 29.700 -0.127 0.000 0.752 807 E HN 0.371 nan 8.360 nan 0.000 0.466 808 F N -0.751 118.997 119.950 -0.336 0.000 2.146 808 F HA -0.184 4.339 4.527 -0.005 0.000 0.298 808 F C 2.169 177.533 175.800 -0.726 0.000 1.096 808 F CA 0.358 57.997 58.000 -0.603 0.000 1.275 808 F CB -0.056 38.349 39.000 -0.992 0.000 1.008 808 F HN -0.041 nan 8.300 nan 0.000 0.480 809 V N 0.602 120.315 119.914 -0.335 0.000 2.287 809 V HA -0.344 3.773 4.120 -0.004 0.000 0.248 809 V C 2.291 178.365 176.094 -0.035 0.000 1.053 809 V CA 2.104 64.356 62.300 -0.079 0.000 1.027 809 V CB -0.624 31.195 31.823 -0.007 0.000 0.646 809 V HN 0.269 nan 8.190 nan 0.000 0.447 810 K N -0.186 120.181 120.400 -0.055 0.000 2.097 810 K HA -0.102 4.215 4.320 -0.004 0.000 0.205 810 K C 1.922 178.521 176.600 -0.002 0.000 1.050 810 K CA 1.466 57.738 56.287 -0.026 0.000 0.938 810 K CB -0.126 32.350 32.500 -0.040 0.000 0.718 810 K HN 0.419 nan 8.250 nan 0.000 0.442 811 L N 0.852 122.077 121.223 0.002 0.000 2.558 811 L HA 0.040 4.377 4.340 -0.004 0.000 0.225 811 L C 0.057 176.946 176.870 0.033 0.000 1.128 811 L CA -0.077 54.778 54.840 0.024 0.000 0.868 811 L CB 0.066 42.152 42.059 0.045 0.000 1.006 811 L HN 0.249 nan 8.230 nan 0.000 0.454 812 Q N 0.671 120.492 119.800 0.035 0.000 2.437 812 Q HA -0.170 4.167 4.340 -0.004 0.000 0.354 812 Q C -0.359 175.705 176.000 0.107 0.000 1.402 812 Q CA 0.412 56.279 55.803 0.107 0.000 1.020 812 Q CB -1.854 26.941 28.738 0.095 0.000 1.220 812 Q HN 0.163 nan 8.270 nan 0.000 0.368 813 V N 1.622 121.559 119.914 0.039 0.000 2.599 813 V HA 0.075 4.192 4.120 -0.004 0.000 0.300 813 V C 1.247 177.479 176.094 0.231 0.000 1.034 813 V CA 0.758 63.081 62.300 0.039 0.000 1.115 813 V CB 1.257 32.941 31.823 -0.233 0.000 0.934 813 V HN 0.623 nan 8.190 nan 0.000 0.485 814 S N 3.632 119.424 115.700 0.154 0.000 2.652 814 S HA 0.223 4.691 4.470 -0.004 0.000 0.270 814 S C 0.865 175.563 174.600 0.164 0.000 1.243 814 S CA -0.282 58.032 58.200 0.191 0.000 0.999 814 S CB 1.330 64.590 63.200 0.100 0.000 0.973 814 S HN 0.741 nan 8.310 nan 0.000 0.544 815 Q N 0.245 120.169 119.800 0.208 0.000 2.124 815 Q HA -0.189 4.148 4.340 -0.004 0.000 0.202 815 Q C 1.441 177.413 176.000 -0.047 0.000 0.977 815 Q CA 1.902 57.715 55.803 0.017 0.000 0.850 815 Q CB -0.199 28.642 28.738 0.172 0.000 0.901 815 Q HN 0.874 nan 8.270 nan 0.000 0.429 816 E N 0.468 120.675 120.200 0.012 0.000 2.106 816 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 816 E C 1.736 178.326 176.600 -0.016 0.000 0.984 816 E CA 1.371 57.774 56.400 0.004 0.000 0.806 816 E CB 0.061 29.776 29.700 0.025 0.000 0.750 816 E HN 0.423 nan 8.360 nan 0.000 0.458 817 E N -0.225 119.969 120.200 -0.011 0.000 2.072 817 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 817 E C 1.773 178.339 176.600 -0.057 0.000 0.985 817 E CA 0.874 57.265 56.400 -0.016 0.000 0.801 817 E CB -0.193 29.509 29.700 0.004 0.000 0.750 817 E HN 0.228 nan 8.360 nan 0.000 0.452 818 F N 1.440 121.191 119.950 -0.332 0.000 2.134 818 F HA -0.167 4.357 4.527 -0.004 0.000 0.299 818 F C 1.808 177.450 175.800 -0.264 0.000 1.097 818 F CA 1.260 58.984 58.000 -0.460 0.000 1.264 818 F CB -0.136 38.100 39.000 -1.275 0.000 1.001 818 F HN -0.086 nan 8.300 nan 0.000 0.479 819 L N -0.820 120.159 121.223 -0.407 0.000 2.093 819 L HA -0.263 4.074 4.340 -0.004 0.000 0.208 819 L C 2.601 179.337 176.870 -0.223 0.000 1.085 819 L CA 1.243 55.850 54.840 -0.388 0.000 0.755 819 L CB -0.986 41.000 42.059 -0.122 0.000 0.904 819 L HN 0.276 nan 8.230 nan 0.000 0.435 820 C N -0.672 118.566 119.300 -0.103 0.000 2.466 820 C HA -0.115 4.343 4.460 -0.004 0.000 0.278 820 C C 2.863 177.806 174.990 -0.079 0.000 1.288 820 C CA 0.509 59.522 59.018 -0.008 0.000 1.722 820 C CB -0.541 27.228 27.740 0.050 0.000 2.017 820 C HN 0.481 nan 8.230 nan 0.000 0.488 821 M N 0.615 120.144 119.600 -0.118 0.000 2.108 821 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 821 M C 2.332 178.459 176.300 -0.289 0.000 1.066 821 M CA 1.696 56.905 55.300 -0.153 0.000 1.107 821 M CB -0.493 32.114 32.600 0.012 0.000 1.356 821 M HN 0.354 nan 8.290 nan 0.000 0.406 822 K N 0.284 120.499 120.400 -0.310 0.000 2.097 822 K HA -0.123 4.195 4.320 -0.004 0.000 0.206 822 K C 1.635 178.128 176.600 -0.179 0.000 1.049 822 K CA 1.160 57.244 56.287 -0.339 0.000 0.933 822 K CB 0.034 32.230 32.500 -0.507 0.000 0.717 822 K HN 0.148 nan 8.250 nan 0.000 0.442 823 V N 1.741 121.578 119.914 -0.130 0.000 2.407 823 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 823 V C 2.224 178.210 176.094 -0.180 0.000 1.055 823 V CA 1.550 63.741 62.300 -0.182 0.000 1.049 823 V CB -0.371 31.102 31.823 -0.584 0.000 0.662 823 V HN 0.339 nan 8.190 nan 0.000 0.455 824 L N -0.895 120.251 121.223 -0.128 0.000 2.201 824 L HA -0.137 4.200 4.340 -0.004 0.000 0.212 824 L C 2.331 179.180 176.870 -0.035 0.000 1.105 824 L CA 1.154 55.983 54.840 -0.019 0.000 0.775 824 L CB -0.409 41.690 42.059 0.067 0.000 0.913 824 L HN 0.325 nan 8.230 nan 0.000 0.440 825 L N -0.771 120.363 121.223 -0.148 0.000 2.093 825 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 825 L C 2.521 179.375 176.870 -0.027 0.000 1.085 825 L CA 0.684 55.425 54.840 -0.166 0.000 0.755 825 L CB -0.358 41.506 42.059 -0.325 0.000 0.904 825 L HN 0.258 nan 8.230 nan 0.000 0.435 826 L N -0.026 121.202 121.223 0.008 0.000 2.127 826 L HA -0.177 4.160 4.340 -0.004 0.000 0.211 826 L C 1.656 178.632 176.870 0.177 0.000 1.089 826 L CA 1.784 56.675 54.840 0.083 0.000 0.757 826 L CB -0.200 41.866 42.059 0.010 0.000 0.899 826 L HN 0.165 nan 8.230 nan 0.000 0.434 827 L N -0.248 121.077 121.223 0.170 0.000 2.848 827 L HA 0.197 4.534 4.340 -0.004 0.000 0.240 827 L C 0.831 177.906 176.870 0.341 0.000 1.232 827 L CA -0.093 54.966 54.840 0.364 0.000 1.031 827 L CB -0.501 41.655 42.059 0.162 0.000 1.338 827 L HN 0.187 nan 8.230 nan 0.000 0.509 828 N N -0.043 118.788 118.700 0.218 0.000 2.203 828 N HA 0.087 4.825 4.740 -0.004 0.000 0.207 828 N C -0.481 175.153 175.510 0.207 0.000 1.130 828 N CA 0.281 53.422 53.050 0.152 0.000 0.861 828 N CB 0.695 39.208 38.487 0.043 0.000 1.005 828 N HN 0.037 nan 8.380 nan 0.000 0.507 829 T N 0.362 115.045 114.554 0.214 0.000 3.041 829 T HA 0.485 4.832 4.350 -0.004 0.000 0.321 829 T C -0.578 174.233 174.700 0.184 0.000 1.184 829 T CA -0.666 61.509 62.100 0.126 0.000 1.050 829 T CB 1.640 70.544 68.868 0.060 0.000 1.159 829 T HN 0.117 nan 8.240 nan 0.000 0.469 830 I N -0.231 120.375 120.570 0.059 0.000 3.108 830 I HA 0.846 5.013 4.170 -0.004 0.000 0.312 830 I C -3.128 173.075 176.117 0.143 0.000 1.095 830 I CA -3.452 57.878 61.300 0.051 0.000 1.000 830 I CB 2.191 40.050 38.000 -0.235 0.000 1.229 830 I HN 0.283 nan 8.210 nan 0.000 0.454 831 P HA 0.289 nan 4.420 nan 0.000 0.274 831 P C 0.643 177.950 177.300 0.011 0.000 1.237 831 P CA -0.393 62.787 63.100 0.133 0.000 0.793 831 P CB 0.804 32.549 31.700 0.075 0.000 0.977 832 L N 1.145 122.367 121.223 -0.002 0.000 2.127 832 L HA -0.184 4.153 4.340 -0.004 0.000 0.211 832 L C 1.996 178.852 176.870 -0.024 0.000 1.089 832 L CA 1.541 56.366 54.840 -0.025 0.000 0.757 832 L CB -0.710 41.334 42.059 -0.026 0.000 0.899 832 L HN 0.541 nan 8.230 nan 0.000 0.434 833 E N 0.767 120.954 120.200 -0.022 0.000 2.489 833 E HA 0.119 4.467 4.350 -0.004 0.000 0.193 833 E C 0.926 177.501 176.600 -0.041 0.000 1.057 833 E CA 0.716 57.098 56.400 -0.029 0.000 0.866 833 E CB -0.019 29.663 29.700 -0.030 0.000 0.916 833 E HN 0.338 nan 8.360 nan 0.000 0.500 834 G N 0.917 109.686 108.800 -0.051 0.000 2.782 834 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.228 834 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.228 834 G C -0.570 174.266 174.900 -0.106 0.000 1.372 834 G CA -0.164 44.887 45.100 -0.082 0.000 0.862 834 G HN 0.216 nan 8.290 nan 0.000 0.547 835 L N 0.113 121.250 121.223 -0.143 0.000 2.399 835 L HA 0.487 4.825 4.340 -0.004 0.000 0.265 835 L C 2.185 178.992 176.870 -0.106 0.000 1.089 835 L CA -0.910 53.838 54.840 -0.154 0.000 0.802 835 L CB 1.125 43.051 42.059 -0.223 0.000 1.180 835 L HN 0.750 nan 8.230 nan 0.000 0.454 836 R N 0.060 120.484 120.500 -0.126 0.000 2.091 836 R HA -0.067 4.271 4.340 -0.004 0.000 0.238 836 R C 0.606 176.878 176.300 -0.048 0.000 1.136 836 R CA 1.180 57.202 56.100 -0.130 0.000 0.959 836 R CB -0.159 29.978 30.300 -0.272 0.000 0.856 836 R HN 0.493 nan 8.270 nan 0.000 0.437 837 S N 0.892 116.589 115.700 -0.006 0.000 2.489 837 S HA 0.059 4.527 4.470 -0.004 0.000 0.237 837 S C 0.672 175.321 174.600 0.081 0.000 1.220 837 S CA -0.357 57.870 58.200 0.045 0.000 1.231 837 S CB 0.994 64.230 63.200 0.060 0.000 0.900 837 S HN 0.167 nan 8.310 nan 0.000 0.492 838 Q N 1.752 121.585 119.800 0.056 0.000 2.135 838 Q HA -0.109 4.228 4.340 -0.004 0.000 0.204 838 Q C 1.849 177.951 176.000 0.170 0.000 0.981 838 Q CA 2.102 57.969 55.803 0.106 0.000 0.856 838 Q CB -0.651 28.115 28.738 0.047 0.000 0.902 838 Q HN 0.454 nan 8.270 nan 0.000 0.425 839 T N 0.294 114.909 114.554 0.102 0.000 2.737 839 T HA -0.154 4.193 4.350 -0.004 0.000 0.265 839 T C 1.638 176.391 174.700 0.089 0.000 1.038 839 T CA 1.512 63.663 62.100 0.085 0.000 1.144 839 T CB -0.182 68.716 68.868 0.050 0.000 0.866 839 T HN 0.414 nan 8.240 nan 0.000 0.434 840 Q N -0.098 119.754 119.800 0.088 0.000 2.124 840 Q HA -0.074 4.263 4.340 -0.004 0.000 0.202 840 Q C 2.002 178.063 176.000 0.101 0.000 0.977 840 Q CA 1.400 57.248 55.803 0.075 0.000 0.850 840 Q CB -0.366 28.409 28.738 0.061 0.000 0.901 840 Q HN 0.571 nan 8.270 nan 0.000 0.429 841 F N 1.869 121.833 119.950 0.024 0.000 2.095 841 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 841 F C 2.025 177.862 175.800 0.062 0.000 1.104 841 F CA 1.398 59.426 58.000 0.046 0.000 1.232 841 F CB 0.074 39.094 39.000 0.034 0.000 0.987 841 F HN -0.033 nan 8.300 nan 0.000 0.475 842 E N 0.689 120.918 120.200 0.049 0.000 2.110 842 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 842 E C 2.108 178.642 176.600 -0.110 0.000 0.988 842 E CA 1.563 57.914 56.400 -0.080 0.000 0.804 842 E CB -0.483 29.260 29.700 0.071 0.000 0.745 842 E HN 0.654 nan 8.360 nan 0.000 0.458 843 E N 0.635 120.807 120.200 -0.047 0.000 2.058 843 E HA -0.198 4.149 4.350 -0.004 0.000 0.194 843 E C 2.125 178.689 176.600 -0.060 0.000 0.997 843 E CA 1.139 57.516 56.400 -0.039 0.000 0.801 843 E CB -0.218 29.474 29.700 -0.013 0.000 0.746 843 E HN 0.195 nan 8.360 nan 0.000 0.450 844 M N 0.777 120.336 119.600 -0.068 0.000 2.086 844 M HA -0.200 4.278 4.480 -0.004 0.000 0.261 844 M C 2.499 178.818 176.300 0.032 0.000 1.067 844 M CA 1.497 56.798 55.300 0.002 0.000 1.116 844 M CB -0.002 32.630 32.600 0.052 0.000 1.348 844 M HN -0.091 nan 8.290 nan 0.000 0.407 845 R N -0.476 119.893 120.500 -0.217 0.000 2.081 845 R HA -0.108 4.229 4.340 -0.004 0.000 0.235 845 R C 1.934 178.234 176.300 -0.001 0.000 1.131 845 R CA 2.087 58.085 56.100 -0.169 0.000 0.960 845 R CB -0.262 29.747 30.300 -0.485 0.000 0.856 845 R HN 0.353 nan 8.270 nan 0.000 0.436 846 S N -0.008 115.669 115.700 -0.038 0.000 2.399 846 S HA -0.143 4.325 4.470 -0.004 0.000 0.231 846 S C 1.854 176.455 174.600 0.001 0.000 1.022 846 S CA 1.414 59.621 58.200 0.012 0.000 0.983 846 S CB -0.220 62.976 63.200 -0.007 0.000 0.803 846 S HN 0.425 nan 8.310 nan 0.000 0.480 847 S N -0.072 115.597 115.700 -0.051 0.000 2.382 847 S HA -0.078 4.390 4.470 -0.004 0.000 0.228 847 S C 1.571 176.043 174.600 -0.213 0.000 1.027 847 S CA 0.970 59.074 58.200 -0.159 0.000 0.991 847 S CB -0.335 62.711 63.200 -0.256 0.000 0.823 847 S HN 0.612 nan 8.310 nan 0.000 0.469 848 Y N 1.137 121.426 120.300 -0.018 0.000 2.395 848 Y HA 0.208 4.757 4.550 -0.002 0.000 0.293 848 Y C 2.004 177.922 175.900 0.030 0.000 1.123 848 Y CA 0.593 58.691 58.100 -0.003 0.000 1.227 848 Y CB -0.221 38.230 38.460 -0.015 0.000 1.012 848 Y HN 0.261 nan 8.280 nan 0.000 0.552 849 I N -0.267 120.417 120.570 0.191 0.000 2.226 849 I HA -0.319 3.849 4.170 -0.004 0.000 0.245 849 I C 2.291 178.488 176.117 0.134 0.000 1.100 849 I CA 1.385 62.807 61.300 0.203 0.000 1.374 849 I CB -0.357 37.803 38.000 0.267 0.000 1.057 849 I HN 0.120 nan 8.210 nan 0.000 0.413 850 R N 0.355 120.886 120.500 0.051 0.000 2.096 850 R HA -0.212 4.125 4.340 -0.004 0.000 0.235 850 R C 2.202 178.499 176.300 -0.005 0.000 1.127 850 R CA 1.401 57.497 56.100 -0.006 0.000 0.968 850 R CB -0.256 30.018 30.300 -0.043 0.000 0.861 850 R HN 0.257 nan 8.270 nan 0.000 0.440 851 E N 0.828 121.022 120.200 -0.011 0.000 2.150 851 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 851 E C 1.702 178.330 176.600 0.046 0.000 0.985 851 E CA 0.529 56.927 56.400 -0.003 0.000 0.814 851 E CB -0.082 29.593 29.700 -0.041 0.000 0.752 851 E HN 0.100 nan 8.360 nan 0.000 0.466 852 L N 0.349 121.624 121.223 0.087 0.000 2.046 852 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 852 L C 1.945 178.880 176.870 0.109 0.000 1.077 852 L CA 1.615 56.510 54.840 0.092 0.000 0.747 852 L CB -0.418 41.697 42.059 0.094 0.000 0.896 852 L HN 0.228 nan 8.230 nan 0.000 0.432 853 I N -0.518 120.118 120.570 0.110 0.000 2.208 853 I HA -0.341 3.827 4.170 -0.004 0.000 0.245 853 I C 2.413 178.545 176.117 0.025 0.000 1.097 853 I CA 1.509 62.840 61.300 0.051 0.000 1.363 853 I CB -0.406 37.555 38.000 -0.066 0.000 1.051 853 I HN 0.272 nan 8.210 nan 0.000 0.413 854 K N 0.776 121.184 120.400 0.013 0.000 2.097 854 K HA -0.111 4.206 4.320 -0.004 0.000 0.205 854 K C 2.290 178.902 176.600 0.020 0.000 1.050 854 K CA 1.419 57.709 56.287 0.006 0.000 0.938 854 K CB -0.261 32.236 32.500 -0.005 0.000 0.718 854 K HN 0.314 nan 8.250 nan 0.000 0.442 855 A N 1.614 124.453 122.820 0.031 0.000 1.902 855 A HA -0.143 4.175 4.320 -0.004 0.000 0.217 855 A C 2.124 179.731 177.584 0.040 0.000 1.181 855 A CA 1.212 53.269 52.037 0.033 0.000 0.623 855 A CB -0.590 18.430 19.000 0.033 0.000 0.818 855 A HN 0.165 nan 8.150 nan 0.000 0.443 856 I N -0.173 120.429 120.570 0.055 0.000 2.208 856 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 856 I C 2.641 178.784 176.117 0.045 0.000 1.097 856 I CA 1.276 62.613 61.300 0.062 0.000 1.363 856 I CB -0.580 37.479 38.000 0.098 0.000 1.051 856 I HN 0.413 nan 8.210 nan 0.000 0.413 857 G N 0.706 109.526 108.800 0.033 0.000 2.470 857 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.220 857 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.220 857 G C 1.669 176.581 174.900 0.020 0.000 1.121 857 G CA 0.312 45.425 45.100 0.021 0.000 0.766 857 G HN 0.307 nan 8.290 nan 0.000 0.553 858 L N -1.066 120.170 121.223 0.022 0.000 2.127 858 L HA -0.034 4.303 4.340 -0.004 0.000 0.211 858 L C 2.990 179.874 176.870 0.023 0.000 1.089 858 L CA 1.212 56.065 54.840 0.021 0.000 0.757 858 L CB -0.164 41.909 42.059 0.024 0.000 0.899 858 L HN 0.179 nan 8.230 nan 0.000 0.434 859 R N -2.067 118.450 120.500 0.028 0.000 2.276 859 R HA 0.106 4.444 4.340 -0.004 0.000 0.195 859 R C 0.377 176.693 176.300 0.027 0.000 0.908 859 R CA -0.168 55.949 56.100 0.028 0.000 1.083 859 R CB 0.525 30.845 30.300 0.033 0.000 1.182 859 R HN 0.039 nan 8.270 nan 0.000 0.608 860 Q N 1.341 121.159 119.800 0.031 0.000 2.490 860 Q HA 0.174 4.511 4.340 -0.004 0.000 0.226 860 Q C 0.570 176.585 176.000 0.025 0.000 1.132 860 Q CA 0.156 55.979 55.803 0.032 0.000 0.928 860 Q CB 1.410 30.174 28.738 0.044 0.000 1.299 860 Q HN 0.245 nan 8.270 nan 0.000 0.528 861 K N 1.821 122.233 120.400 0.019 0.000 2.137 861 K HA 0.128 4.446 4.320 -0.004 0.000 0.202 861 K C 1.016 177.623 176.600 0.012 0.000 1.052 861 K CA 0.924 57.219 56.287 0.014 0.000 0.961 861 K CB -0.448 32.058 32.500 0.011 0.000 0.741 861 K HN 0.620 nan 8.250 nan 0.000 0.452 862 G N 0.413 109.221 108.800 0.013 0.000 2.491 862 G HA2 0.310 4.267 3.960 -0.004 0.000 0.238 862 G HA3 0.310 4.267 3.960 -0.004 0.000 0.238 862 G C 1.204 176.111 174.900 0.012 0.000 1.277 862 G CA 0.018 45.125 45.100 0.011 0.000 0.851 862 G HN 0.159 nan 8.290 nan 0.000 0.573 863 V N 2.631 122.549 119.914 0.006 0.000 2.255 863 V HA -0.197 3.921 4.120 -0.004 0.000 0.247 863 V C 2.859 178.960 176.094 0.012 0.000 1.051 863 V CA 1.964 64.267 62.300 0.005 0.000 1.018 863 V CB -0.825 30.997 31.823 -0.001 0.000 0.641 863 V HN 0.549 nan 8.190 nan 0.000 0.445 864 V N -0.994 118.927 119.914 0.011 0.000 2.453 864 V HA -0.190 3.927 4.120 -0.004 0.000 0.247 864 V C 2.588 178.698 176.094 0.027 0.000 1.048 864 V CA 2.490 64.798 62.300 0.014 0.000 1.049 864 V CB 0.295 32.121 31.823 0.005 0.000 0.672 864 V HN 0.596 nan 8.190 nan 0.000 0.457 865 S N -0.186 115.530 115.700 0.026 0.000 2.359 865 S HA -0.193 4.275 4.470 -0.004 0.000 0.224 865 S C 2.176 176.810 174.600 0.055 0.000 1.035 865 S CA 2.217 60.439 58.200 0.037 0.000 1.018 865 S CB -0.415 62.803 63.200 0.030 0.000 0.876 865 S HN 0.775 nan 8.310 nan 0.000 0.448 866 S N 0.876 116.605 115.700 0.050 0.000 2.382 866 S HA -0.048 4.419 4.470 -0.004 0.000 0.228 866 S C 2.166 176.827 174.600 0.101 0.000 1.027 866 S CA 1.293 59.532 58.200 0.065 0.000 0.991 866 S CB -0.458 62.765 63.200 0.038 0.000 0.823 866 S HN 0.525 nan 8.310 nan 0.000 0.469 867 S N 1.412 117.162 115.700 0.083 0.000 2.368 867 S HA -0.094 4.373 4.470 -0.004 0.000 0.224 867 S C 2.053 176.772 174.600 0.197 0.000 1.029 867 S CA 0.890 59.163 58.200 0.122 0.000 0.988 867 S CB -0.276 62.964 63.200 0.067 0.000 0.838 867 S HN 0.511 nan 8.310 nan 0.000 0.462 868 Q N 0.273 120.154 119.800 0.135 0.000 2.084 868 Q HA -0.110 4.227 4.340 -0.004 0.000 0.202 868 Q C 2.391 178.511 176.000 0.200 0.000 0.978 868 Q CA 1.221 57.109 55.803 0.142 0.000 0.844 868 Q CB -0.132 28.649 28.738 0.071 0.000 0.898 868 Q HN 0.212 nan 8.270 nan 0.000 0.426 869 R N 0.417 121.014 120.500 0.162 0.000 2.075 869 R HA -0.144 4.193 4.340 -0.004 0.000 0.232 869 R C 1.813 178.210 176.300 0.162 0.000 1.126 869 R CA 1.211 57.393 56.100 0.138 0.000 0.963 869 R CB -0.657 29.709 30.300 0.109 0.000 0.858 869 R HN 0.239 nan 8.270 nan 0.000 0.435 870 F N -0.069 119.919 119.950 0.063 0.000 2.126 870 F HA -0.223 4.301 4.527 -0.004 0.000 0.299 870 F C 1.904 177.742 175.800 0.063 0.000 1.096 870 F CA 1.827 59.844 58.000 0.029 0.000 1.255 870 F CB -0.658 38.365 39.000 0.038 0.000 0.997 870 F HN 0.184 nan 8.300 nan 0.000 0.479 871 Y N 1.032 121.402 120.300 0.116 0.000 2.145 871 Y HA -0.250 4.298 4.550 -0.003 0.000 0.286 871 Y C 2.494 178.406 175.900 0.019 0.000 1.145 871 Y CA 2.211 60.362 58.100 0.085 0.000 1.148 871 Y CB -0.642 37.868 38.460 0.083 0.000 0.981 871 Y HN 0.192 nan 8.280 nan 0.000 0.507 872 Q N 0.011 119.879 119.800 0.113 0.000 2.050 872 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 872 Q C 2.306 178.243 176.000 -0.106 0.000 0.980 872 Q CA 2.066 57.887 55.803 0.029 0.000 0.840 872 Q CB -0.236 28.558 28.738 0.093 0.000 0.898 872 Q HN 0.520 nan 8.270 nan 0.000 0.424 873 L N 0.300 121.438 121.223 -0.141 0.000 2.156 873 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 873 L C 2.638 179.306 176.870 -0.336 0.000 1.095 873 L CA 1.433 56.173 54.840 -0.167 0.000 0.770 873 L CB -0.720 41.252 42.059 -0.146 0.000 0.914 873 L HN 0.412 nan 8.230 nan 0.000 0.439 874 T N -3.020 111.175 114.554 -0.598 0.000 2.951 874 T HA -0.165 4.183 4.350 -0.004 0.000 0.268 874 T C 1.828 176.268 174.700 -0.432 0.000 1.073 874 T CA 0.861 62.440 62.100 -0.868 0.000 1.134 874 T CB -0.056 67.931 68.868 -1.469 0.000 0.884 874 T HN -0.001 nan 8.240 nan 0.000 0.479 875 K N 1.250 121.498 120.400 -0.252 0.000 2.103 875 K HA 0.216 4.534 4.320 -0.004 0.000 0.204 875 K C 2.139 178.694 176.600 -0.075 0.000 1.052 875 K CA 0.744 56.968 56.287 -0.105 0.000 0.945 875 K CB -0.867 31.453 32.500 -0.300 0.000 0.722 875 K HN 0.441 nan 8.250 nan 0.000 0.443 876 L N 0.352 121.525 121.223 -0.083 0.000 2.012 876 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 876 L C 1.914 178.762 176.870 -0.037 0.000 1.073 876 L CA 1.449 56.279 54.840 -0.017 0.000 0.748 876 L CB -0.237 41.854 42.059 0.053 0.000 0.891 876 L HN 0.220 nan 8.230 nan 0.000 0.431 877 L N -0.460 120.707 121.223 -0.094 0.000 1.994 877 L HA -0.259 4.079 4.340 -0.004 0.000 0.208 877 L C 2.295 179.096 176.870 -0.115 0.000 1.071 877 L CA 1.532 56.292 54.840 -0.133 0.000 0.745 877 L CB -0.968 41.025 42.059 -0.110 0.000 0.892 877 L HN 0.288 nan 8.230 nan 0.000 0.431 878 D N 0.038 120.442 120.400 0.008 0.000 2.149 878 D HA -0.167 4.471 4.640 -0.004 0.000 0.198 878 D C 1.973 178.304 176.300 0.052 0.000 0.990 878 D CA 1.007 55.055 54.000 0.080 0.000 0.839 878 D CB -0.319 40.548 40.800 0.112 0.000 0.948 878 D HN 0.247 nan 8.370 nan 0.000 0.460 879 N N 0.133 118.838 118.700 0.007 0.000 2.309 879 N HA -0.042 4.696 4.740 -0.004 0.000 0.182 879 N C 1.847 177.344 175.510 -0.021 0.000 1.018 879 N CA 0.119 53.173 53.050 0.007 0.000 0.876 879 N CB -0.195 38.290 38.487 -0.002 0.000 0.972 879 N HN 0.255 nan 8.380 nan 0.000 0.434 880 L N 0.074 121.247 121.223 -0.083 0.000 2.201 880 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 880 L C 1.728 178.527 176.870 -0.118 0.000 1.105 880 L CA 1.040 55.809 54.840 -0.118 0.000 0.775 880 L CB -0.381 41.567 42.059 -0.186 0.000 0.913 880 L HN 0.315 nan 8.230 nan 0.000 0.440 881 H N -0.405 118.623 119.070 -0.070 0.000 2.319 881 H HA -0.202 4.350 4.556 -0.006 0.000 0.299 881 H C 1.861 177.144 175.328 -0.074 0.000 1.092 881 H CA 1.772 57.773 56.048 -0.078 0.000 1.302 881 H CB 0.184 29.910 29.762 -0.061 0.000 1.373 881 H HN 0.347 nan 8.280 nan 0.000 0.497 882 D N 0.340 120.785 120.400 0.076 0.000 2.149 882 D HA -0.119 4.518 4.640 -0.004 0.000 0.201 882 D C 2.237 178.532 176.300 -0.007 0.000 0.972 882 D CA 0.533 54.550 54.000 0.028 0.000 0.835 882 D CB -0.243 40.571 40.800 0.023 0.000 0.966 882 D HN 0.333 nan 8.370 nan 0.000 0.476 883 L N 0.748 121.954 121.223 -0.029 0.000 2.056 883 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 883 L C 2.242 179.061 176.870 -0.085 0.000 1.078 883 L CA 0.885 55.697 54.840 -0.048 0.000 0.749 883 L CB -0.012 42.015 42.059 -0.053 0.000 0.901 883 L HN -0.172 nan 8.230 nan 0.000 0.433 884 V N 0.175 120.006 119.914 -0.139 0.000 2.515 884 V HA -0.282 3.836 4.120 -0.004 0.000 0.250 884 V C 2.546 178.461 176.094 -0.299 0.000 1.058 884 V CA 1.937 64.064 62.300 -0.289 0.000 1.064 884 V CB -0.576 31.013 31.823 -0.390 0.000 0.675 884 V HN 0.478 nan 8.190 nan 0.000 0.461 885 K N -0.026 120.303 120.400 -0.118 0.000 2.074 885 K HA -0.277 4.041 4.320 -0.004 0.000 0.209 885 K C 2.223 178.846 176.600 0.039 0.000 1.048 885 K CA 1.903 58.196 56.287 0.010 0.000 0.926 885 K CB -0.129 32.391 32.500 0.034 0.000 0.713 885 K HN 0.556 nan 8.250 nan 0.000 0.444 886 Q N 0.245 120.054 119.800 0.015 0.000 2.084 886 Q HA -0.152 4.185 4.340 -0.004 0.000 0.202 886 Q C 2.210 178.267 176.000 0.095 0.000 0.978 886 Q CA 1.578 57.413 55.803 0.055 0.000 0.844 886 Q CB -0.104 28.653 28.738 0.031 0.000 0.898 886 Q HN 0.359 nan 8.270 nan 0.000 0.426 887 L N -0.752 120.488 121.223 0.028 0.000 2.056 887 L HA -0.173 4.165 4.340 -0.004 0.000 0.207 887 L C 2.191 179.161 176.870 0.166 0.000 1.078 887 L CA 1.307 56.185 54.840 0.062 0.000 0.749 887 L CB -0.653 41.380 42.059 -0.043 0.000 0.901 887 L HN 0.328 nan 8.230 nan 0.000 0.433 888 H N -0.553 118.539 119.070 0.037 0.000 2.321 888 H HA -0.213 4.342 4.556 -0.001 0.000 0.300 888 H C 2.202 177.586 175.328 0.092 0.000 1.087 888 H CA 1.215 57.285 56.048 0.037 0.000 1.319 888 H CB 0.156 29.912 29.762 -0.010 0.000 1.379 888 H HN 0.124 nan 8.280 nan 0.000 0.501 889 L N 0.181 121.542 121.223 0.230 0.000 2.017 889 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 889 L C 2.130 179.108 176.870 0.180 0.000 1.073 889 L CA 1.572 56.510 54.840 0.164 0.000 0.745 889 L CB -0.765 41.374 42.059 0.134 0.000 0.894 889 L HN 0.228 nan 8.230 nan 0.000 0.432 890 Y N -1.040 119.336 120.300 0.127 0.000 2.181 890 Y HA -0.306 4.241 4.550 -0.005 0.000 0.288 890 Y C 2.841 178.851 175.900 0.183 0.000 1.146 890 Y CA 1.974 60.159 58.100 0.142 0.000 1.164 890 Y CB -0.603 37.934 38.460 0.128 0.000 0.982 890 Y HN 0.459 nan 8.280 nan 0.000 0.515 891 C N -0.263 119.250 119.300 0.355 0.000 2.413 891 C HA -0.171 4.286 4.460 -0.004 0.000 0.276 891 C C 2.686 177.819 174.990 0.239 0.000 1.248 891 C CA 1.361 60.599 59.018 0.367 0.000 1.742 891 C CB -1.612 26.378 27.740 0.417 0.000 2.017 891 C HN 0.676 nan 8.230 nan 0.000 0.481 892 L N 1.843 123.157 121.223 0.152 0.000 2.156 892 L HA 0.017 4.354 4.340 -0.004 0.000 0.208 892 L C 2.164 179.082 176.870 0.080 0.000 1.095 892 L CA 1.911 56.804 54.840 0.088 0.000 0.770 892 L CB -1.120 40.969 42.059 0.050 0.000 0.914 892 L HN 0.374 nan 8.230 nan 0.000 0.439 893 N N -0.959 117.752 118.700 0.019 0.000 2.188 893 N HA -0.129 4.608 4.740 -0.004 0.000 0.184 893 N C 1.635 177.121 175.510 -0.040 0.000 1.018 893 N CA 1.791 54.817 53.050 -0.040 0.000 0.858 893 N CB -0.330 38.087 38.487 -0.117 0.000 0.989 893 N HN 0.393 nan 8.380 nan 0.000 0.426 894 T N 0.792 115.332 114.554 -0.025 0.000 2.821 894 T HA -0.091 4.256 4.350 -0.004 0.000 0.267 894 T C 1.643 176.458 174.700 0.191 0.000 1.046 894 T CA 0.600 62.770 62.100 0.116 0.000 1.139 894 T CB -0.355 68.667 68.868 0.257 0.000 0.871 894 T HN 0.180 nan 8.240 nan 0.000 0.454 895 F N 1.549 121.405 119.950 -0.158 0.000 2.102 895 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 895 F C 1.958 177.596 175.800 -0.271 0.000 1.105 895 F CA 0.828 58.447 58.000 -0.635 0.000 1.239 895 F CB -0.434 38.114 39.000 -0.754 0.000 0.991 895 F HN 0.062 nan 8.300 nan 0.000 0.474 896 I N 0.044 120.568 120.570 -0.076 0.000 2.208 896 I HA -0.319 3.849 4.170 -0.004 0.000 0.245 896 I C 1.621 177.657 176.117 -0.135 0.000 1.097 896 I CA 1.589 62.819 61.300 -0.117 0.000 1.363 896 I CB -0.450 37.539 38.000 -0.019 0.000 1.051 896 I HN 0.240 nan 8.210 nan 0.000 0.413 897 Q N -0.112 119.645 119.800 -0.072 0.000 2.222 897 Q HA 0.031 4.368 4.340 -0.004 0.000 0.206 897 Q C 1.906 177.901 176.000 -0.009 0.000 0.877 897 Q CA 0.374 56.157 55.803 -0.034 0.000 0.958 897 Q CB 0.273 29.006 28.738 -0.007 0.000 1.075 897 Q HN 0.533 nan 8.270 nan 0.000 0.483 898 S N 0.286 115.963 115.700 -0.038 0.000 2.399 898 S HA -0.191 4.277 4.470 -0.004 0.000 0.231 898 S C 1.777 176.398 174.600 0.035 0.000 1.022 898 S CA 0.693 58.935 58.200 0.071 0.000 0.983 898 S CB -0.040 63.207 63.200 0.078 0.000 0.803 898 S HN 0.339 nan 8.310 nan 0.000 0.480 899 R N 1.670 122.155 120.500 -0.025 0.000 2.075 899 R HA 0.174 4.512 4.340 -0.004 0.000 0.232 899 R C 2.803 179.106 176.300 0.004 0.000 1.126 899 R CA 1.265 57.357 56.100 -0.013 0.000 0.963 899 R CB -0.850 29.430 30.300 -0.035 0.000 0.858 899 R HN 0.544 nan 8.270 nan 0.000 0.435 900 A N 0.878 123.699 122.820 0.002 0.000 1.933 900 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 900 A C 1.966 179.567 177.584 0.029 0.000 1.175 900 A CA 1.240 53.284 52.037 0.012 0.000 0.628 900 A CB -0.373 18.631 19.000 0.008 0.000 0.814 900 A HN 0.212 nan 8.150 nan 0.000 0.444 901 L N -0.578 120.672 121.223 0.045 0.000 2.592 901 L HA 0.062 4.399 4.340 -0.004 0.000 0.227 901 L C 0.476 177.387 176.870 0.068 0.000 1.127 901 L CA 0.333 55.215 54.840 0.069 0.000 0.884 901 L CB -0.057 42.062 42.059 0.101 0.000 1.065 901 L HN 0.318 nan 8.230 nan 0.000 0.457 902 S N 0.001 115.732 115.700 0.051 0.000 3.631 902 S HA -0.124 4.343 4.470 -0.004 0.000 0.366 902 S C 0.041 174.668 174.600 0.045 0.000 0.993 902 S CA 0.095 58.321 58.200 0.042 0.000 1.167 902 S CB -1.757 61.462 63.200 0.032 0.000 0.909 902 S HN 0.158 nan 8.310 nan 0.000 0.478 903 V N 1.133 121.088 119.914 0.068 0.000 2.398 903 V HA 0.333 4.450 4.120 -0.004 0.000 0.286 903 V C 0.589 176.694 176.094 0.018 0.000 1.026 903 V CA -0.540 61.774 62.300 0.023 0.000 0.868 903 V CB 1.788 33.645 31.823 0.056 0.000 0.982 903 V HN 0.448 nan 8.190 nan 0.000 0.443 904 E N 3.103 123.264 120.200 -0.066 0.000 2.301 904 E HA 0.457 4.805 4.350 -0.004 0.000 0.275 904 E C -1.495 175.021 176.600 -0.139 0.000 1.030 904 E CA -0.329 56.063 56.400 -0.013 0.000 0.852 904 E CB 1.078 30.760 29.700 -0.030 0.000 1.060 904 E HN 0.516 nan 8.360 nan 0.000 0.401 905 F N 4.074 124.067 119.950 0.071 0.000 2.445 905 F HA 0.326 4.849 4.527 -0.006 0.000 0.348 905 F C -1.980 173.870 175.800 0.082 0.000 1.125 905 F CA -2.043 56.029 58.000 0.119 0.000 0.983 905 F CB 1.221 40.390 39.000 0.282 0.000 1.198 905 F HN 0.307 nan 8.300 nan 0.000 0.436 906 P HA 0.051 nan 4.420 nan 0.000 0.274 906 P C 0.991 178.350 177.300 0.098 0.000 1.264 906 P CA -0.240 62.916 63.100 0.093 0.000 0.795 906 P CB 0.806 32.531 31.700 0.041 0.000 1.064 907 E N -0.068 120.167 120.200 0.057 0.000 2.031 907 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 907 E C 1.692 178.299 176.600 0.010 0.000 0.994 907 E CA 1.272 57.698 56.400 0.042 0.000 0.800 907 E CB -0.209 29.509 29.700 0.030 0.000 0.752 907 E HN 0.327 nan 8.360 nan 0.000 0.447 908 M N 0.044 119.634 119.600 -0.018 0.000 2.200 908 M HA -0.103 4.374 4.480 -0.004 0.000 0.265 908 M C 2.381 178.589 176.300 -0.153 0.000 1.066 908 M CA 1.128 56.388 55.300 -0.067 0.000 1.127 908 M CB -0.011 32.555 32.600 -0.056 0.000 1.379 908 M HN 0.239 nan 8.290 nan 0.000 0.420 909 M N -0.385 119.122 119.600 -0.155 0.000 2.108 909 M HA -0.233 4.245 4.480 -0.004 0.000 0.261 909 M C 1.883 178.048 176.300 -0.225 0.000 1.066 909 M CA 2.056 57.195 55.300 -0.269 0.000 1.107 909 M CB -0.067 32.470 32.600 -0.106 0.000 1.356 909 M HN 0.257 nan 8.290 nan 0.000 0.406 910 S N 0.159 115.841 115.700 -0.030 0.000 2.368 910 S HA -0.214 4.254 4.470 -0.004 0.000 0.225 910 S C 1.675 176.194 174.600 -0.135 0.000 1.030 910 S CA 1.723 59.914 58.200 -0.015 0.000 0.999 910 S CB -0.439 62.910 63.200 0.249 0.000 0.844 910 S HN 0.609 nan 8.310 nan 0.000 0.459 911 E N 1.058 121.202 120.200 -0.093 0.000 2.051 911 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 911 E C 2.147 178.660 176.600 -0.144 0.000 0.991 911 E CA 1.694 58.042 56.400 -0.086 0.000 0.799 911 E CB -0.120 29.544 29.700 -0.059 0.000 0.748 911 E HN 0.474 nan 8.360 nan 0.000 0.449 912 V N -0.884 118.892 119.914 -0.230 0.000 2.548 912 V HA -0.157 3.961 4.120 -0.004 0.000 0.249 912 V C 2.274 178.266 176.094 -0.170 0.000 1.055 912 V CA 1.281 63.453 62.300 -0.214 0.000 1.065 912 V CB -0.562 31.018 31.823 -0.405 0.000 0.681 912 V HN 0.227 nan 8.190 nan 0.000 0.462 913 I N 1.235 121.614 120.570 -0.319 0.000 2.202 913 I HA -0.124 4.043 4.170 -0.004 0.000 0.242 913 I C 2.877 178.794 176.117 -0.333 0.000 1.091 913 I CA 1.713 62.799 61.300 -0.357 0.000 1.368 913 I CB -0.514 37.004 38.000 -0.803 0.000 1.058 913 I HN 0.385 nan 8.210 nan 0.000 0.410 914 A N 0.327 122.951 122.820 -0.327 0.000 2.014 914 A HA 0.022 4.340 4.320 -0.004 0.000 0.218 914 A C 2.449 179.993 177.584 -0.066 0.000 1.163 914 A CA 1.330 53.278 52.037 -0.148 0.000 0.652 914 A CB -0.551 18.427 19.000 -0.037 0.000 0.808 914 A HN 0.416 nan 8.150 nan 0.000 0.449 915 A N -1.674 121.112 122.820 -0.057 0.000 1.930 915 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 915 A C 1.993 179.590 177.584 0.022 0.000 1.175 915 A CA 1.637 53.668 52.037 -0.011 0.000 0.627 915 A CB -0.089 18.906 19.000 -0.008 0.000 0.815 915 A HN 0.428 nan 8.150 nan 0.000 0.443 916 Q N -2.514 117.308 119.800 0.036 0.000 2.101 916 Q HA 0.182 4.519 4.340 -0.004 0.000 0.236 916 Q C 1.432 177.444 176.000 0.020 0.000 0.772 916 Q CA -0.088 55.769 55.803 0.090 0.000 0.944 916 Q CB -0.007 28.875 28.738 0.240 0.000 1.171 916 Q HN 0.447 nan 8.270 nan 0.000 0.463 917 L N 2.280 123.483 121.223 -0.033 0.000 2.093 917 L HA 0.001 4.339 4.340 -0.004 0.000 0.208 917 L C -0.977 175.832 176.870 -0.100 0.000 1.085 917 L CA 1.940 56.714 54.840 -0.110 0.000 0.755 917 L CB -1.034 40.958 42.059 -0.112 0.000 0.904 917 L HN 0.016 nan 8.230 nan 0.000 0.435 918 P HA -0.190 nan 4.420 nan 0.000 0.216 918 P C 1.485 178.762 177.300 -0.039 0.000 1.153 918 P CA 1.445 64.523 63.100 -0.036 0.000 0.848 918 P CB -0.013 31.678 31.700 -0.016 0.000 0.787 919 K N -0.092 120.289 120.400 -0.032 0.000 2.057 919 K HA -0.106 4.211 4.320 -0.004 0.000 0.207 919 K C 1.986 178.540 176.600 -0.077 0.000 1.049 919 K CA 1.225 57.492 56.287 -0.034 0.000 0.931 919 K CB -0.553 31.949 32.500 0.003 0.000 0.714 919 K HN 0.026 nan 8.250 nan 0.000 0.440 920 I N 1.098 121.600 120.570 -0.114 0.000 2.226 920 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 920 I C 2.138 178.193 176.117 -0.104 0.000 1.100 920 I CA 1.146 62.345 61.300 -0.169 0.000 1.374 920 I CB -0.157 37.709 38.000 -0.223 0.000 1.057 920 I HN 0.180 nan 8.210 nan 0.000 0.413 921 L N 0.349 121.525 121.223 -0.078 0.000 2.141 921 L HA -0.122 4.215 4.340 -0.004 0.000 0.209 921 L C 2.623 179.477 176.870 -0.027 0.000 1.094 921 L CA 0.924 55.747 54.840 -0.028 0.000 0.763 921 L CB -0.534 41.518 42.059 -0.012 0.000 0.908 921 L HN 0.222 nan 8.230 nan 0.000 0.437 922 A N -0.284 122.514 122.820 -0.038 0.000 2.209 922 A HA 0.113 4.430 4.320 -0.004 0.000 0.212 922 A C 1.800 179.357 177.584 -0.044 0.000 1.158 922 A CA 0.883 52.900 52.037 -0.033 0.000 0.742 922 A CB -0.682 18.300 19.000 -0.030 0.000 0.790 922 A HN 0.532 nan 8.150 nan 0.000 0.472 923 G N -1.708 107.054 108.800 -0.064 0.000 2.160 923 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.251 923 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.251 923 G C 0.326 175.174 174.900 -0.086 0.000 1.008 923 G CA 0.486 45.538 45.100 -0.081 0.000 0.724 923 G HN 0.293 nan 8.290 nan 0.000 0.514 924 M N 0.594 120.143 119.600 -0.084 0.000 3.057 924 M HA 0.406 4.884 4.480 -0.004 0.000 0.246 924 M C 0.752 176.996 176.300 -0.095 0.000 1.289 924 M CA 0.010 55.267 55.300 -0.071 0.000 1.161 924 M CB -0.901 31.674 32.600 -0.042 0.000 1.302 924 M HN 0.749 nan 8.290 nan 0.000 0.483 925 V N -2.243 117.582 119.914 -0.148 0.000 3.202 925 V HA 0.633 4.750 4.120 -0.004 0.000 0.306 925 V C -0.808 175.180 176.094 -0.177 0.000 1.283 925 V CA -1.277 60.899 62.300 -0.206 0.000 1.065 925 V CB 2.937 34.467 31.823 -0.489 0.000 1.079 925 V HN 0.298 nan 8.190 nan 0.000 0.448 926 K N 2.121 122.423 120.400 -0.162 0.000 2.404 926 K HA 0.590 4.907 4.320 -0.004 0.000 0.257 926 K C -2.845 173.659 176.600 -0.159 0.000 1.026 926 K CA -1.912 54.294 56.287 -0.134 0.000 0.951 926 K CB 1.599 34.050 32.500 -0.082 0.000 1.203 926 K HN 0.593 nan 8.250 nan 0.000 0.446 927 P HA 0.102 nan 4.420 nan 0.000 0.276 927 P C -0.772 176.398 177.300 -0.216 0.000 1.235 927 P CA -0.209 62.693 63.100 -0.329 0.000 0.772 927 P CB 0.682 31.936 31.700 -0.744 0.000 0.871 928 L N 4.043 125.215 121.223 -0.085 0.000 2.326 928 L HA 0.423 4.761 4.340 -0.004 0.000 0.278 928 L C 0.258 177.044 176.870 -0.140 0.000 1.092 928 L CA -0.474 54.299 54.840 -0.113 0.000 0.810 928 L CB 0.351 42.357 42.059 -0.089 0.000 1.153 928 L HN 0.215 nan 8.230 nan 0.000 0.439 929 L N 1.795 122.891 121.223 -0.212 0.000 2.341 929 L HA 0.375 4.712 4.340 -0.004 0.000 0.267 929 L C 0.129 176.772 176.870 -0.378 0.000 1.009 929 L CA -0.471 54.240 54.840 -0.215 0.000 0.819 929 L CB 2.183 44.200 42.059 -0.070 0.000 1.323 929 L HN 0.467 nan 8.230 nan 0.000 0.425 930 F N -0.764 119.058 119.950 -0.212 0.000 2.317 930 F HA 0.058 4.582 4.527 -0.004 0.000 0.293 930 F C 1.247 176.830 175.800 -0.362 0.000 1.085 930 F CA 0.444 58.226 58.000 -0.363 0.000 1.390 930 F CB 0.166 38.759 39.000 -0.679 0.000 1.077 930 F HN 0.428 nan 8.300 nan 0.000 0.517 931 H N 0.000 119.159 119.070 0.149 0.000 2.539 931 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 931 H CA 0.000 56.120 56.048 0.120 0.000 1.023 931 H CB 0.000 29.811 29.762 0.081 0.000 1.292 931 H HN 0.000 nan 8.280 nan 0.000 0.496