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 2ovh_1_A DATA FIRST_RESID 681 DATA SEQUENCE IQLIPPLINL LMSIEPDVIY AGHDNTKPDT SSSLLTSLNQ LGERQLLSVV DATA SEQUENCE KWSKSLPGFR NLHIDDQITL IQYSWMSLMV FGLGWRSYKH VSGQMLYFAP DATA SEQUENCE DLILNEQRMK ESSFYSLCLT MWQIPQEFVK LQVSQEEFLC MKVLLLLNTI DATA SEQUENCE PLEGLRSQTQ FEEMRSSYIR ELIKAIGLRQ KGVVSSSQRF YQLTKLLDNL DATA SEQUENCE HDLVKQLHLY CLNTFIQSRX XXXXXXXXMS EVIAAQLPKI LAGMVKPLLF DATA SEQUENCE HK 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 681 I HA 0.000 nan 4.170 nan 0.000 0.288 681 I C 0.000 176.128 176.117 0.018 0.000 1.063 681 I CA 0.000 61.311 61.300 0.018 0.000 1.566 681 I CB 0.000 38.013 38.000 0.021 0.000 1.214 682 Q N 1.087 120.896 119.800 0.016 0.000 1.928 682 Q HA -0.087 4.253 4.340 0.001 0.000 0.223 682 Q C 1.391 177.401 176.000 0.016 0.000 1.042 682 Q CA 2.449 58.261 55.803 0.015 0.000 0.892 682 Q CB -1.071 27.674 28.738 0.012 0.000 1.001 682 Q HN 1.055 nan 8.270 nan 0.000 0.419 683 L N 1.161 122.392 121.223 0.014 0.000 2.367 683 L HA 0.330 4.670 4.340 0.001 0.000 0.275 683 L C 0.079 176.959 176.870 0.017 0.000 1.129 683 L CA -0.376 54.472 54.840 0.015 0.000 0.839 683 L CB 0.904 42.970 42.059 0.012 0.000 1.133 683 L HN 0.510 nan 8.230 nan 0.000 0.453 684 I N 5.001 125.583 120.570 0.020 0.000 2.428 684 I HA 0.211 4.382 4.170 0.001 0.000 0.289 684 I C -1.841 174.287 176.117 0.019 0.000 1.019 684 I CA -1.893 59.421 61.300 0.022 0.000 1.351 684 I CB 1.072 39.089 38.000 0.028 0.000 1.412 684 I HN 0.366 nan 8.210 nan 0.000 0.513 685 P HA 0.039 nan 4.420 nan 0.000 0.265 685 P C -2.056 175.252 177.300 0.013 0.000 1.187 685 P CA -0.781 62.325 63.100 0.011 0.000 0.766 685 P CB 0.014 31.719 31.700 0.008 0.000 0.820 686 P HA -0.194 nan 4.420 nan 0.000 0.215 686 P C 1.392 178.702 177.300 0.017 0.000 1.157 686 P CA 0.888 63.995 63.100 0.011 0.000 0.874 686 P CB -0.145 31.556 31.700 0.002 0.000 0.790 687 L N -0.847 120.382 121.223 0.009 0.000 2.083 687 L HA -0.111 4.229 4.340 0.001 0.000 0.209 687 L C 2.193 179.096 176.870 0.056 0.000 1.083 687 L CA 1.674 56.526 54.840 0.021 0.000 0.752 687 L CB -1.177 40.869 42.059 -0.020 0.000 0.899 687 L HN -0.110 nan 8.230 nan 0.000 0.433 688 I N -0.515 120.082 120.570 0.046 0.000 2.315 688 I HA -0.253 3.917 4.170 0.001 0.000 0.248 688 I C 2.159 178.308 176.117 0.053 0.000 1.117 688 I CA 1.307 62.640 61.300 0.055 0.000 1.404 688 I CB -0.430 37.595 38.000 0.041 0.000 1.071 688 I HN 0.386 nan 8.210 nan 0.000 0.419 689 N N 1.458 120.184 118.700 0.044 0.000 2.188 689 N HA -0.184 4.556 4.740 0.001 0.000 0.184 689 N C 1.888 177.430 175.510 0.053 0.000 1.018 689 N CA 1.073 54.150 53.050 0.045 0.000 0.858 689 N CB -0.155 38.353 38.487 0.036 0.000 0.989 689 N HN 0.317 nan 8.380 nan 0.000 0.426 690 L N 0.039 121.294 121.223 0.053 0.000 2.017 690 L HA -0.073 4.268 4.340 0.001 0.000 0.208 690 L C 2.000 178.917 176.870 0.078 0.000 1.073 690 L CA 1.075 55.949 54.840 0.057 0.000 0.745 690 L CB -0.277 41.812 42.059 0.049 0.000 0.894 690 L HN 0.224 nan 8.230 nan 0.000 0.432 691 L N -0.896 120.382 121.223 0.092 0.000 2.042 691 L HA -0.275 4.065 4.340 0.001 0.000 0.210 691 L C 2.670 179.617 176.870 0.127 0.000 1.076 691 L CA 1.525 56.438 54.840 0.123 0.000 0.749 691 L CB -0.485 41.644 42.059 0.116 0.000 0.893 691 L HN 0.435 nan 8.230 nan 0.000 0.432 692 M N 0.220 119.875 119.600 0.091 0.000 2.117 692 M HA -0.175 4.305 4.480 0.001 0.000 0.262 692 M C 2.567 178.925 176.300 0.097 0.000 1.065 692 M CA 2.210 57.561 55.300 0.086 0.000 1.114 692 M CB -0.448 32.194 32.600 0.070 0.000 1.361 692 M HN 0.299 nan 8.290 nan 0.000 0.408 693 S N 0.172 115.925 115.700 0.088 0.000 2.447 693 S HA -0.107 4.363 4.470 0.001 0.000 0.233 693 S C 1.698 176.361 174.600 0.104 0.000 1.006 693 S CA 1.153 59.403 58.200 0.084 0.000 0.957 693 S CB -1.265 61.974 63.200 0.066 0.000 0.773 693 S HN 0.753 nan 8.310 nan 0.000 0.507 694 I N -1.857 118.794 120.570 0.136 0.000 3.875 694 I HA 0.349 4.519 4.170 0.001 0.000 0.329 694 I C -0.145 176.140 176.117 0.280 0.000 1.295 694 I CA -0.412 60.998 61.300 0.182 0.000 1.129 694 I CB -0.114 37.978 38.000 0.152 0.000 1.008 694 I HN -0.058 nan 8.210 nan 0.000 0.413 695 E N 5.076 125.397 120.200 0.202 0.000 2.417 695 E HA 0.167 4.517 4.350 0.001 0.000 0.261 695 E C -1.888 174.780 176.600 0.113 0.000 1.000 695 E CA -1.366 55.112 56.400 0.130 0.000 0.919 695 E CB 0.374 30.129 29.700 0.091 0.000 0.955 695 E HN 0.306 nan 8.360 nan 0.000 0.455 696 P HA 0.001 nan 4.420 nan 0.000 0.268 696 P C -0.127 177.218 177.300 0.075 0.000 1.208 696 P CA -0.051 63.100 63.100 0.086 0.000 0.777 696 P CB 0.854 32.592 31.700 0.063 0.000 0.875 697 D N 0.104 120.552 120.400 0.081 0.000 2.361 697 D HA 0.057 4.697 4.640 0.001 0.000 0.239 697 D C 0.215 176.554 176.300 0.065 0.000 1.200 697 D CA -0.175 53.872 54.000 0.079 0.000 0.915 697 D CB 0.684 41.536 40.800 0.087 0.000 1.170 697 D HN 0.071 nan 8.370 nan 0.000 0.444 698 V N 2.008 121.953 119.914 0.051 0.000 2.644 698 V HA -0.078 4.042 4.120 0.001 0.000 0.305 698 V C 0.586 176.660 176.094 -0.032 0.000 1.053 698 V CA 0.410 62.698 62.300 -0.020 0.000 1.186 698 V CB 0.082 31.855 31.823 -0.082 0.000 0.895 698 V HN 0.274 nan 8.190 nan 0.000 0.490 699 I N 5.730 126.260 120.570 -0.066 0.000 2.354 699 I HA 0.390 4.560 4.170 0.001 0.000 0.292 699 I C -0.278 175.779 176.117 -0.098 0.000 0.989 699 I CA -0.499 60.800 61.300 -0.002 0.000 1.188 699 I CB 1.266 39.293 38.000 0.045 0.000 1.342 699 I HN 0.501 nan 8.210 nan 0.000 0.457 700 Y N 3.162 123.497 120.300 0.060 0.000 2.376 700 Y HA 0.395 4.945 4.550 0.001 0.000 0.325 700 Y C 1.231 177.159 175.900 0.046 0.000 1.199 700 Y CA -0.272 57.857 58.100 0.049 0.000 1.206 700 Y CB 1.693 40.174 38.460 0.035 0.000 1.229 700 Y HN 0.673 nan 8.280 nan 0.000 0.480 701 A N 1.582 124.519 122.820 0.194 0.000 2.081 701 A HA 0.305 4.625 4.320 0.001 0.000 0.214 701 A C 1.714 179.380 177.584 0.135 0.000 1.158 701 A CA 0.791 52.905 52.037 0.128 0.000 0.724 701 A CB -0.923 18.128 19.000 0.086 0.000 0.826 701 A HN 1.445 nan 8.150 nan 0.000 0.463 702 G N -1.108 107.788 108.800 0.161 0.000 2.160 702 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 702 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 702 G C 0.004 174.954 174.900 0.083 0.000 1.022 702 G CA 0.510 45.666 45.100 0.094 0.000 0.741 702 G HN 0.992 nan 8.290 nan 0.000 0.508 703 H N 0.506 119.593 119.070 0.028 0.000 2.548 703 H HA 0.530 5.087 4.556 0.001 0.000 0.331 703 H C -0.225 175.105 175.328 0.002 0.000 1.093 703 H CA -0.231 55.822 56.048 0.008 0.000 1.367 703 H CB 1.245 31.007 29.762 -0.000 0.000 1.455 703 H HN 0.074 nan 8.280 nan 0.000 0.519 704 D N 3.316 123.345 120.400 -0.619 0.000 2.411 704 D HA 0.025 4.665 4.640 0.001 0.000 0.225 704 D C -0.005 176.090 176.300 -0.341 0.000 1.156 704 D CA -0.109 53.674 54.000 -0.360 0.000 0.874 704 D CB 0.142 40.779 40.800 -0.271 0.000 1.034 704 D HN 0.576 nan 8.370 nan 0.000 0.502 705 N N 1.740 120.395 118.700 -0.075 0.000 2.461 705 N HA -0.071 4.669 4.740 0.001 0.000 0.188 705 N C 1.177 176.689 175.510 0.002 0.000 1.134 705 N CA 0.362 53.440 53.050 0.047 0.000 0.878 705 N CB 0.416 38.958 38.487 0.092 0.000 0.972 705 N HN 0.499 nan 8.380 nan 0.000 0.456 706 T N -2.939 111.593 114.554 -0.037 0.000 3.107 706 T HA 0.180 4.530 4.350 0.001 0.000 0.249 706 T C 0.658 175.340 174.700 -0.030 0.000 1.096 706 T CA 0.169 62.252 62.100 -0.028 0.000 1.012 706 T CB 0.415 69.262 68.868 -0.034 0.000 0.977 706 T HN -0.071 nan 8.240 nan 0.000 0.527 707 K N 1.837 122.213 120.400 -0.040 0.000 2.203 707 K HA 0.544 4.865 4.320 0.001 0.000 0.251 707 K C -2.901 173.699 176.600 -0.000 0.000 0.944 707 K CA -2.358 53.911 56.287 -0.031 0.000 0.829 707 K CB 1.373 33.840 32.500 -0.055 0.000 1.125 707 K HN -0.005 nan 8.250 nan 0.000 0.430 708 P HA -0.023 nan 4.420 nan 0.000 0.266 708 P C -0.992 176.330 177.300 0.036 0.000 1.195 708 P CA 0.063 63.171 63.100 0.014 0.000 0.768 708 P CB 0.398 32.100 31.700 0.003 0.000 0.838 709 D N 0.708 121.134 120.400 0.043 0.000 2.382 709 D HA 0.268 4.909 4.640 0.001 0.000 0.240 709 D C 0.393 176.717 176.300 0.039 0.000 1.146 709 D CA 0.600 54.637 54.000 0.061 0.000 0.897 709 D CB 0.264 41.072 40.800 0.014 0.000 1.197 709 D HN 0.364 nan 8.370 nan 0.000 0.432 710 T N -3.097 111.491 114.554 0.057 0.000 2.900 710 T HA 0.294 4.645 4.350 0.001 0.000 0.303 710 T C 0.903 175.640 174.700 0.062 0.000 1.142 710 T CA -0.755 61.371 62.100 0.045 0.000 1.007 710 T CB 1.670 70.564 68.868 0.045 0.000 1.156 710 T HN 0.078 nan 8.240 nan 0.000 0.490 711 S N 1.115 116.851 115.700 0.061 0.000 2.374 711 S HA -0.164 4.306 4.470 0.001 0.000 0.227 711 S C 2.132 176.803 174.600 0.119 0.000 1.037 711 S CA 2.346 60.608 58.200 0.104 0.000 1.024 711 S CB -0.743 62.515 63.200 0.097 0.000 0.861 711 S HN 0.812 nan 8.310 nan 0.000 0.456 712 S N 0.719 116.468 115.700 0.082 0.000 2.345 712 S HA -0.117 4.353 4.470 0.001 0.000 0.220 712 S C 2.225 176.872 174.600 0.079 0.000 1.031 712 S CA 2.047 60.289 58.200 0.070 0.000 0.996 712 S CB -0.850 62.379 63.200 0.048 0.000 0.882 712 S HN 0.834 nan 8.310 nan 0.000 0.445 713 S N 1.524 117.279 115.700 0.092 0.000 2.383 713 S HA -0.027 4.444 4.470 0.001 0.000 0.229 713 S C 1.946 176.644 174.600 0.162 0.000 1.030 713 S CA 1.360 59.640 58.200 0.133 0.000 1.002 713 S CB -0.857 62.441 63.200 0.163 0.000 0.829 713 S HN 0.565 nan 8.310 nan 0.000 0.467 714 L N 0.427 121.719 121.223 0.115 0.000 2.109 714 L HA 0.077 4.418 4.340 0.001 0.000 0.207 714 L C 2.627 179.509 176.870 0.020 0.000 1.086 714 L CA 0.896 55.755 54.840 0.032 0.000 0.760 714 L CB -0.551 41.569 42.059 0.101 0.000 0.910 714 L HN 0.317 nan 8.230 nan 0.000 0.437 715 L N -0.872 120.388 121.223 0.062 0.000 2.093 715 L HA -0.156 4.184 4.340 0.001 0.000 0.208 715 L C 2.605 179.464 176.870 -0.018 0.000 1.085 715 L CA 1.240 56.069 54.840 -0.017 0.000 0.755 715 L CB -0.849 41.228 42.059 0.029 0.000 0.904 715 L HN 0.226 nan 8.230 nan 0.000 0.435 716 T N -0.986 113.583 114.554 0.025 0.000 2.708 716 T HA -0.162 4.189 4.350 0.001 0.000 0.266 716 T C 2.176 176.890 174.700 0.024 0.000 1.037 716 T CA 1.722 63.840 62.100 0.030 0.000 1.146 716 T CB -0.093 68.805 68.868 0.049 0.000 0.865 716 T HN 0.231 nan 8.240 nan 0.000 0.435 717 S N 1.041 116.766 115.700 0.042 0.000 2.383 717 S HA 0.088 4.558 4.470 0.001 0.000 0.227 717 S C 2.013 176.585 174.600 -0.047 0.000 1.026 717 S CA 0.682 58.905 58.200 0.039 0.000 0.981 717 S CB -0.384 62.873 63.200 0.095 0.000 0.818 717 S HN 0.340 nan 8.310 nan 0.000 0.472 718 L N 1.616 122.765 121.223 -0.124 0.000 2.046 718 L HA -0.124 4.216 4.340 0.001 0.000 0.208 718 L C 2.152 178.969 176.870 -0.088 0.000 1.077 718 L CA 0.903 55.633 54.840 -0.182 0.000 0.747 718 L CB -0.568 41.306 42.059 -0.308 0.000 0.896 718 L HN 0.276 nan 8.230 nan 0.000 0.432 719 N N -0.273 118.392 118.700 -0.058 0.000 2.188 719 N HA -0.226 4.515 4.740 0.001 0.000 0.184 719 N C 1.787 177.286 175.510 -0.019 0.000 1.018 719 N CA 1.099 54.131 53.050 -0.029 0.000 0.858 719 N CB -0.144 38.337 38.487 -0.009 0.000 0.989 719 N HN 0.435 nan 8.380 nan 0.000 0.426 720 Q N 0.388 120.184 119.800 -0.006 0.000 2.046 720 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 720 Q C 2.032 178.040 176.000 0.013 0.000 0.975 720 Q CA 0.902 56.710 55.803 0.008 0.000 0.836 720 Q CB -0.118 28.635 28.738 0.025 0.000 0.896 720 Q HN 0.191 nan 8.270 nan 0.000 0.428 721 L N 0.436 121.668 121.223 0.015 0.000 2.083 721 L HA 0.012 4.352 4.340 0.001 0.000 0.209 721 L C 2.098 178.986 176.870 0.030 0.000 1.083 721 L CA 2.363 57.223 54.840 0.033 0.000 0.752 721 L CB -0.992 41.086 42.059 0.031 0.000 0.899 721 L HN 0.324 nan 8.230 nan 0.000 0.433 722 G N -1.170 107.635 108.800 0.009 0.000 2.421 722 G HA2 -0.331 3.630 3.960 0.001 0.000 0.216 722 G HA3 -0.331 3.630 3.960 0.001 0.000 0.216 722 G C 1.514 176.388 174.900 -0.043 0.000 1.171 722 G CA 0.799 45.900 45.100 0.002 0.000 0.775 722 G HN 0.536 nan 8.290 nan 0.000 0.543 723 E N 0.130 120.298 120.200 -0.054 0.000 2.077 723 E HA -0.108 4.243 4.350 0.001 0.000 0.193 723 E C 2.684 179.263 176.600 -0.034 0.000 0.989 723 E CA 0.608 56.966 56.400 -0.071 0.000 0.800 723 E CB -0.042 29.626 29.700 -0.052 0.000 0.746 723 E HN 0.386 nan 8.360 nan 0.000 0.452 724 R N 0.045 120.545 120.500 0.000 0.000 2.081 724 R HA -0.144 4.196 4.340 0.001 0.000 0.235 724 R C 2.567 178.886 176.300 0.032 0.000 1.131 724 R CA 1.701 57.816 56.100 0.025 0.000 0.960 724 R CB -0.218 30.110 30.300 0.046 0.000 0.856 724 R HN 0.289 nan 8.270 nan 0.000 0.436 725 Q N 0.305 120.126 119.800 0.035 0.000 2.124 725 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 725 Q C 2.118 178.144 176.000 0.042 0.000 0.977 725 Q CA 0.991 56.824 55.803 0.050 0.000 0.850 725 Q CB -0.099 28.684 28.738 0.075 0.000 0.901 725 Q HN 0.166 nan 8.270 nan 0.000 0.429 726 L N 0.667 121.891 121.223 0.001 0.000 2.017 726 L HA -0.182 4.159 4.340 0.001 0.000 0.208 726 L C 1.916 178.795 176.870 0.014 0.000 1.073 726 L CA 1.680 56.504 54.840 -0.027 0.000 0.745 726 L CB -0.532 41.424 42.059 -0.173 0.000 0.894 726 L HN 0.203 nan 8.230 nan 0.000 0.432 727 L N -1.219 120.009 121.223 0.008 0.000 2.083 727 L HA -0.207 4.134 4.340 0.001 0.000 0.209 727 L C 2.687 179.597 176.870 0.067 0.000 1.083 727 L CA 1.452 56.312 54.840 0.032 0.000 0.752 727 L CB -0.747 41.327 42.059 0.025 0.000 0.899 727 L HN 0.367 nan 8.230 nan 0.000 0.433 728 S N -0.574 115.168 115.700 0.070 0.000 2.383 728 S HA -0.121 4.349 4.470 0.001 0.000 0.227 728 S C 1.951 176.635 174.600 0.140 0.000 1.026 728 S CA 0.988 59.243 58.200 0.093 0.000 0.981 728 S CB -0.033 63.209 63.200 0.070 0.000 0.818 728 S HN 0.183 nan 8.310 nan 0.000 0.472 729 V N 1.310 121.302 119.914 0.131 0.000 2.358 729 V HA -0.100 4.021 4.120 0.001 0.000 0.246 729 V C 2.427 178.686 176.094 0.276 0.000 1.047 729 V CA 1.639 64.067 62.300 0.213 0.000 1.035 729 V CB -0.599 31.330 31.823 0.176 0.000 0.658 729 V HN 0.395 nan 8.190 nan 0.000 0.452 730 V N 0.051 120.066 119.914 0.169 0.000 2.295 730 V HA -0.310 3.811 4.120 0.001 0.000 0.246 730 V C 2.426 178.592 176.094 0.121 0.000 1.049 730 V CA 2.455 64.835 62.300 0.133 0.000 1.024 730 V CB -0.666 31.218 31.823 0.102 0.000 0.648 730 V HN 0.569 nan 8.190 nan 0.000 0.447 731 K N -1.050 119.429 120.400 0.131 0.000 2.026 731 K HA -0.279 4.041 4.320 0.001 0.000 0.208 731 K C 2.055 178.737 176.600 0.135 0.000 1.048 731 K CA 2.188 58.545 56.287 0.117 0.000 0.929 731 K CB -0.373 32.196 32.500 0.115 0.000 0.713 731 K HN 0.569 nan 8.250 nan 0.000 0.439 732 W N 1.977 123.266 121.300 -0.018 0.000 2.318 732 W HA -0.281 4.379 4.660 0.000 0.000 0.313 732 W C 2.232 178.693 176.519 -0.098 0.000 1.221 732 W CA 2.759 60.077 57.345 -0.045 0.000 1.266 732 W CB -0.757 28.672 29.460 -0.051 0.000 1.150 732 W HN 0.241 nan 8.180 nan 0.000 0.496 733 S N 0.407 115.913 115.700 -0.324 0.000 2.400 733 S HA -0.267 4.203 4.470 0.001 0.000 0.232 733 S C 1.726 176.097 174.600 -0.382 0.000 1.025 733 S CA 1.653 59.374 58.200 -0.798 0.000 0.993 733 S CB -0.735 61.961 63.200 -0.841 0.000 0.808 733 S HN 0.482 nan 8.310 nan 0.000 0.478 734 K N 0.959 121.298 120.400 -0.102 0.000 2.280 734 K HA 0.110 4.430 4.320 0.001 0.000 0.202 734 K C 1.510 178.093 176.600 -0.029 0.000 1.047 734 K CA 1.208 57.508 56.287 0.022 0.000 0.942 734 K CB -0.151 32.376 32.500 0.045 0.000 0.739 734 K HN 0.369 nan 8.250 nan 0.000 0.457 735 S N 0.502 116.130 115.700 -0.121 0.000 2.540 735 S HA 0.099 4.570 4.470 0.001 0.000 0.218 735 S C -0.075 174.435 174.600 -0.151 0.000 0.977 735 S CA -0.425 57.718 58.200 -0.095 0.000 0.918 735 S CB 0.214 63.382 63.200 -0.053 0.000 0.806 735 S HN 0.084 nan 8.310 nan 0.000 0.496 736 L N 4.033 125.088 121.223 -0.280 0.000 2.325 736 L HA 0.369 4.709 4.340 0.001 0.000 0.284 736 L C -2.725 174.123 176.870 -0.036 0.000 1.089 736 L CA -2.195 52.470 54.840 -0.291 0.000 0.836 736 L CB -0.020 41.642 42.059 -0.661 0.000 1.184 736 L HN -0.140 nan 8.230 nan 0.000 0.444 737 P HA 0.176 nan 4.420 nan 0.000 0.260 737 P C 0.677 178.069 177.300 0.153 0.000 1.185 737 P CA 1.063 64.220 63.100 0.095 0.000 0.763 737 P CB 0.544 32.294 31.700 0.082 0.000 0.776 738 G N 2.683 111.545 108.800 0.104 0.000 2.279 738 G HA2 -0.367 3.593 3.960 0.001 0.000 0.223 738 G HA3 -0.367 3.593 3.960 0.001 0.000 0.223 738 G C 0.868 175.842 174.900 0.124 0.000 1.015 738 G CA 0.116 45.281 45.100 0.108 0.000 0.621 738 G HN 0.471 nan 8.290 nan 0.000 0.506 739 F N 2.274 122.213 119.950 -0.020 0.000 2.084 739 F HA 0.150 4.678 4.527 0.000 0.000 0.296 739 F C 2.662 178.446 175.800 -0.026 0.000 1.111 739 F CA 2.109 60.086 58.000 -0.039 0.000 1.224 739 F CB -0.054 38.872 39.000 -0.124 0.000 0.991 739 F HN 0.069 nan 8.300 nan 0.000 0.471 740 R N 0.378 120.886 120.500 0.014 0.000 2.285 740 R HA -0.146 4.194 4.340 0.001 0.000 0.213 740 R C 1.589 177.821 176.300 -0.113 0.000 1.068 740 R CA 1.067 57.121 56.100 -0.077 0.000 1.004 740 R CB -1.568 28.739 30.300 0.010 0.000 0.873 740 R HN 0.405 nan 8.270 nan 0.000 0.467 741 N N 0.223 118.873 118.700 -0.083 0.000 2.457 741 N HA -0.016 4.724 4.740 0.001 0.000 0.180 741 N C 0.129 175.587 175.510 -0.086 0.000 1.050 741 N CA 0.194 53.205 53.050 -0.065 0.000 0.906 741 N CB 0.213 38.685 38.487 -0.026 0.000 0.968 741 N HN 0.050 nan 8.380 nan 0.000 0.445 742 L N 0.700 121.834 121.223 -0.148 0.000 2.452 742 L HA 0.135 4.475 4.340 0.001 0.000 0.267 742 L C 0.607 177.402 176.870 -0.124 0.000 1.188 742 L CA -0.634 54.129 54.840 -0.129 0.000 0.821 742 L CB 0.190 42.122 42.059 -0.211 0.000 1.102 742 L HN 0.306 nan 8.230 nan 0.000 0.470 743 H N 0.782 119.774 119.070 -0.131 0.000 3.038 743 H HA -0.109 4.448 4.556 0.001 0.000 0.338 743 H C 0.889 176.130 175.328 -0.146 0.000 1.041 743 H CA 0.260 56.240 56.048 -0.113 0.000 1.394 743 H CB 0.729 30.438 29.762 -0.089 0.000 1.357 743 H HN 0.528 nan 8.280 nan 0.000 0.600 744 I N 3.148 123.534 120.570 -0.306 0.000 2.315 744 I HA -0.271 3.900 4.170 0.001 0.000 0.251 744 I C 1.264 177.382 176.117 0.001 0.000 1.125 744 I CA 1.605 62.809 61.300 -0.160 0.000 1.392 744 I CB -0.322 37.566 38.000 -0.186 0.000 1.065 744 I HN 0.755 nan 8.210 nan 0.000 0.424 745 D N 0.475 121.026 120.400 0.251 0.000 2.144 745 D HA -0.144 4.496 4.640 0.001 0.000 0.200 745 D C 1.782 178.084 176.300 0.004 0.000 0.978 745 D CA 1.173 55.258 54.000 0.142 0.000 0.833 745 D CB -0.279 40.601 40.800 0.133 0.000 0.961 745 D HN 0.402 nan 8.370 nan 0.000 0.470 746 D N 0.454 120.851 120.400 -0.005 0.000 2.149 746 D HA -0.093 4.547 4.640 0.001 0.000 0.201 746 D C 2.074 178.307 176.300 -0.111 0.000 0.972 746 D CA 0.608 54.549 54.000 -0.098 0.000 0.835 746 D CB -0.213 40.531 40.800 -0.093 0.000 0.966 746 D HN 0.322 nan 8.370 nan 0.000 0.476 747 Q N 0.225 119.925 119.800 -0.168 0.000 2.061 747 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 747 Q C 2.485 178.545 176.000 0.099 0.000 0.984 747 Q CA 0.913 56.605 55.803 -0.185 0.000 0.846 747 Q CB -0.071 28.480 28.738 -0.312 0.000 0.902 747 Q HN 0.342 nan 8.270 nan 0.000 0.421 748 I N 0.233 120.822 120.570 0.032 0.000 2.179 748 I HA -0.278 3.893 4.170 0.001 0.000 0.242 748 I C 2.281 178.398 176.117 -0.000 0.000 1.088 748 I CA 1.238 62.566 61.300 0.047 0.000 1.357 748 I CB -0.493 37.518 38.000 0.018 0.000 1.051 748 I HN 0.223 nan 8.210 nan 0.000 0.409 749 T N 1.458 115.946 114.554 -0.110 0.000 2.684 749 T HA -0.148 4.202 4.350 0.001 0.000 0.267 749 T C 1.965 176.443 174.700 -0.370 0.000 1.036 749 T CA 1.348 63.242 62.100 -0.344 0.000 1.148 749 T CB -0.342 68.267 68.868 -0.433 0.000 0.863 749 T HN 0.233 nan 8.240 nan 0.000 0.436 750 L N 0.413 121.572 121.223 -0.107 0.000 2.046 750 L HA -0.080 4.261 4.340 0.001 0.000 0.208 750 L C 2.466 179.447 176.870 0.186 0.000 1.077 750 L CA 0.842 55.728 54.840 0.077 0.000 0.747 750 L CB -0.544 41.680 42.059 0.276 0.000 0.896 750 L HN 0.250 nan 8.230 nan 0.000 0.432 751 I N -0.310 120.397 120.570 0.228 0.000 2.202 751 I HA -0.262 3.908 4.170 0.001 0.000 0.242 751 I C 2.564 178.900 176.117 0.364 0.000 1.091 751 I CA 1.461 62.926 61.300 0.276 0.000 1.368 751 I CB -1.162 36.991 38.000 0.255 0.000 1.058 751 I HN 0.398 nan 8.210 nan 0.000 0.410 752 Q N -0.233 119.742 119.800 0.293 0.000 2.096 752 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 752 Q C 2.200 178.470 176.000 0.450 0.000 0.982 752 Q CA 1.652 57.704 55.803 0.416 0.000 0.850 752 Q CB -0.213 28.662 28.738 0.229 0.000 0.901 752 Q HN 0.451 nan 8.270 nan 0.000 0.422 753 Y N -0.322 120.053 120.300 0.125 0.000 2.439 753 Y HA -0.051 4.500 4.550 0.001 0.000 0.292 753 Y C 2.337 178.227 175.900 -0.016 0.000 1.130 753 Y CA 1.074 59.188 58.100 0.022 0.000 1.254 753 Y CB -0.149 38.327 38.460 0.027 0.000 1.000 753 Y HN 0.170 nan 8.280 nan 0.000 0.554 754 S N -1.419 114.404 115.700 0.206 0.000 2.578 754 S HA -0.020 4.450 4.470 0.001 0.000 0.228 754 S C 1.626 176.281 174.600 0.092 0.000 1.022 754 S CA -0.412 57.852 58.200 0.108 0.000 0.967 754 S CB -1.079 62.209 63.200 0.147 0.000 0.914 754 S HN 0.575 nan 8.310 nan 0.000 0.515 755 W N 1.324 122.716 121.300 0.153 0.000 2.321 755 W HA -0.169 4.491 4.660 0.000 0.000 0.306 755 W C 1.599 178.172 176.519 0.090 0.000 1.217 755 W CA 1.130 58.544 57.345 0.114 0.000 1.257 755 W CB -0.961 28.568 29.460 0.115 0.000 1.145 755 W HN 0.404 nan 8.180 nan 0.000 0.509 756 M N 2.498 121.783 119.600 -0.526 0.000 2.086 756 M HA -0.152 4.329 4.480 0.001 0.000 0.261 756 M C 2.310 178.521 176.300 -0.149 0.000 1.067 756 M CA 2.719 57.708 55.300 -0.518 0.000 1.116 756 M CB -0.848 31.114 32.600 -1.063 0.000 1.348 756 M HN -0.078 nan 8.290 nan 0.000 0.407 757 S N 0.366 115.991 115.700 -0.126 0.000 2.368 757 S HA -0.081 4.389 4.470 0.001 0.000 0.225 757 S C 1.891 176.518 174.600 0.044 0.000 1.030 757 S CA 1.473 59.646 58.200 -0.046 0.000 0.999 757 S CB -0.633 62.514 63.200 -0.088 0.000 0.844 757 S HN 0.529 nan 8.310 nan 0.000 0.459 758 L N 0.715 121.971 121.223 0.054 0.000 2.046 758 L HA -0.120 4.221 4.340 0.001 0.000 0.208 758 L C 2.591 179.549 176.870 0.147 0.000 1.077 758 L CA 1.274 56.160 54.840 0.075 0.000 0.747 758 L CB -0.480 41.605 42.059 0.043 0.000 0.896 758 L HN 0.342 nan 8.230 nan 0.000 0.432 759 M N -1.291 118.408 119.600 0.165 0.000 2.132 759 M HA -0.190 4.290 4.480 0.001 0.000 0.263 759 M C 2.363 178.763 176.300 0.167 0.000 1.065 759 M CA 1.381 56.790 55.300 0.181 0.000 1.122 759 M CB -0.311 32.434 32.600 0.242 0.000 1.365 759 M HN 0.116 nan 8.290 nan 0.000 0.411 760 V N -0.258 119.740 119.914 0.141 0.000 2.626 760 V HA -0.231 3.889 4.120 0.001 0.000 0.252 760 V C 1.999 178.186 176.094 0.155 0.000 1.067 760 V CA 1.573 63.935 62.300 0.104 0.000 1.081 760 V CB -0.427 31.428 31.823 0.053 0.000 0.686 760 V HN 0.370 nan 8.190 nan 0.000 0.468 761 F N 1.587 121.581 119.950 0.074 0.000 2.163 761 F HA 0.107 4.635 4.527 0.001 0.000 0.297 761 F C 2.190 178.191 175.800 0.334 0.000 1.094 761 F CA 1.640 59.751 58.000 0.184 0.000 1.290 761 F CB -0.858 38.240 39.000 0.164 0.000 1.017 761 F HN 0.209 nan 8.300 nan 0.000 0.483 762 G N 0.155 109.161 108.800 0.344 0.000 2.408 762 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 762 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 762 G C 1.621 176.622 174.900 0.168 0.000 1.150 762 G CA 0.901 46.180 45.100 0.298 0.000 0.776 762 G HN 0.412 nan 8.290 nan 0.000 0.542 763 L N 1.624 122.903 121.223 0.093 0.000 2.046 763 L HA 0.131 4.471 4.340 0.001 0.000 0.208 763 L C 2.700 179.525 176.870 -0.075 0.000 1.077 763 L CA 2.495 57.319 54.840 -0.028 0.000 0.747 763 L CB -1.007 40.979 42.059 -0.123 0.000 0.896 763 L HN 0.134 nan 8.230 nan 0.000 0.432 764 G N -1.000 107.755 108.800 -0.075 0.000 2.422 764 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 764 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 764 G C 1.492 176.415 174.900 0.038 0.000 1.146 764 G CA 0.678 45.677 45.100 -0.169 0.000 0.769 764 G HN 0.659 nan 8.290 nan 0.000 0.547 765 W N 1.574 122.834 121.300 -0.067 0.000 2.379 765 W HA -0.047 4.613 4.660 0.000 0.000 0.307 765 W C 2.583 178.925 176.519 -0.295 0.000 1.200 765 W CA 1.125 58.319 57.345 -0.251 0.000 1.297 765 W CB -0.072 28.788 29.460 -1.000 0.000 1.140 765 W HN 0.169 nan 8.180 nan 0.000 0.507 766 R N 0.276 120.608 120.500 -0.280 0.000 2.081 766 R HA -0.135 4.206 4.340 0.001 0.000 0.235 766 R C 2.461 178.474 176.300 -0.477 0.000 1.131 766 R CA 1.992 57.815 56.100 -0.461 0.000 0.960 766 R CB -0.749 29.466 30.300 -0.141 0.000 0.856 766 R HN 0.055 nan 8.270 nan 0.000 0.436 767 S N 0.417 115.987 115.700 -0.216 0.000 2.356 767 S HA -0.194 4.276 4.470 0.001 0.000 0.223 767 S C 1.657 176.172 174.600 -0.141 0.000 1.032 767 S CA 1.366 59.497 58.200 -0.114 0.000 1.005 767 S CB -0.420 62.729 63.200 -0.084 0.000 0.867 767 S HN 0.412 nan 8.310 nan 0.000 0.449 768 Y N 2.481 122.591 120.300 -0.316 0.000 2.200 768 Y HA -0.041 4.509 4.550 0.001 0.000 0.290 768 Y C 2.280 177.861 175.900 -0.532 0.000 1.137 768 Y CA 1.784 59.687 58.100 -0.328 0.000 1.163 768 Y CB -0.409 37.916 38.460 -0.225 0.000 0.988 768 Y HN 0.088 nan 8.280 nan 0.000 0.518 769 K N -1.261 118.477 120.400 -1.102 0.000 2.031 769 K HA -0.166 4.154 4.320 0.001 0.000 0.205 769 K C 1.831 177.901 176.600 -0.885 0.000 1.049 769 K CA 1.681 57.187 56.287 -1.302 0.000 0.939 769 K CB -0.288 31.219 32.500 -1.655 0.000 0.717 769 K HN 0.430 nan 8.250 nan 0.000 0.438 770 H N -0.846 117.876 119.070 -0.580 0.000 2.486 770 H HA 0.039 4.596 4.556 0.001 0.000 0.287 770 H C 1.112 176.304 175.328 -0.227 0.000 1.010 770 H CA 1.264 57.057 56.048 -0.426 0.000 1.324 770 H CB 0.663 30.026 29.762 -0.664 0.000 1.446 770 H HN 0.169 nan 8.280 nan 0.000 0.537 771 V N -2.376 117.489 119.914 -0.082 0.000 2.841 771 V HA 0.344 4.465 4.120 0.001 0.000 0.363 771 V C 0.481 176.557 176.094 -0.029 0.000 1.330 771 V CA -0.463 61.831 62.300 -0.011 0.000 1.207 771 V CB 0.313 32.178 31.823 0.071 0.000 1.318 771 V HN 0.140 nan 8.190 nan 0.000 0.603 772 S N 1.334 116.972 115.700 -0.104 0.000 3.364 772 S HA -0.231 4.239 4.470 0.001 0.000 0.361 772 S C 1.727 176.363 174.600 0.060 0.000 1.107 772 S CA 1.754 59.919 58.200 -0.058 0.000 1.029 772 S CB -1.567 61.617 63.200 -0.026 0.000 0.912 772 S HN 2.516 nan 8.310 nan 0.000 0.513 773 G N 0.004 108.851 108.800 0.077 0.000 2.168 773 G HA2 -0.380 3.580 3.960 0.001 0.000 0.257 773 G HA3 -0.380 3.580 3.960 0.001 0.000 0.257 773 G C 0.382 175.470 174.900 0.314 0.000 0.997 773 G CA 0.843 46.050 45.100 0.178 0.000 0.708 773 G HN 0.676 nan 8.290 nan 0.000 0.520 774 Q N -0.877 119.060 119.800 0.227 0.000 2.424 774 Q HA 0.385 4.725 4.340 0.001 0.000 0.204 774 Q C 1.430 177.545 176.000 0.192 0.000 0.933 774 Q CA 1.134 57.124 55.803 0.312 0.000 0.929 774 Q CB 0.126 28.966 28.738 0.170 0.000 1.037 774 Q HN 0.904 nan 8.270 nan 0.000 0.511 775 M N -2.113 117.463 119.600 -0.040 0.000 2.773 775 M HA 0.380 4.861 4.480 0.001 0.000 0.270 775 M C -1.598 174.498 176.300 -0.340 0.000 1.238 775 M CA -0.947 54.148 55.300 -0.341 0.000 0.832 775 M CB 1.420 33.909 32.600 -0.185 0.000 1.672 775 M HN -0.229 nan 8.290 nan 0.000 0.480 776 L N 2.316 123.281 121.223 -0.431 0.000 2.295 776 L HA 0.307 4.648 4.340 0.001 0.000 0.288 776 L C -1.202 175.496 176.870 -0.286 0.000 1.079 776 L CA -0.418 54.157 54.840 -0.441 0.000 0.830 776 L CB 0.079 41.789 42.059 -0.580 0.000 1.200 776 L HN 0.590 nan 8.230 nan 0.000 0.438 777 Y N 3.925 124.029 120.300 -0.326 0.000 2.724 777 Y HA 0.191 4.741 4.550 0.000 0.000 0.332 777 Y C 0.713 176.516 175.900 -0.161 0.000 1.276 777 Y CA -0.485 57.519 58.100 -0.161 0.000 1.597 777 Y CB -0.092 38.321 38.460 -0.078 0.000 1.584 777 Y HN 0.463 nan 8.280 nan 0.000 0.478 778 F N 2.182 122.138 119.950 0.010 0.000 2.134 778 F HA 0.064 4.592 4.527 0.000 0.000 0.299 778 F C 1.467 177.283 175.800 0.026 0.000 1.097 778 F CA 1.231 59.245 58.000 0.023 0.000 1.264 778 F CB -0.122 38.861 39.000 -0.028 0.000 1.001 778 F HN 0.419 nan 8.300 nan 0.000 0.479 779 A N -1.805 121.049 122.820 0.056 0.000 2.599 779 A HA 0.491 4.812 4.320 0.001 0.000 0.290 779 A C -2.166 175.155 177.584 -0.439 0.000 1.101 779 A CA -1.032 50.958 52.037 -0.078 0.000 0.674 779 A CB 0.248 19.228 19.000 -0.034 0.000 1.277 779 A HN -0.164 nan 8.150 nan 0.000 0.419 780 P HA -0.102 nan 4.420 nan 0.000 0.219 780 P C 0.328 177.511 177.300 -0.195 0.000 1.146 780 P CA 1.832 64.715 63.100 -0.361 0.000 0.808 780 P CB 0.100 31.703 31.700 -0.163 0.000 0.779 781 D N -1.706 118.675 120.400 -0.032 0.000 2.388 781 D HA 0.115 4.756 4.640 0.001 0.000 0.221 781 D C 0.012 176.327 176.300 0.024 0.000 1.133 781 D CA -0.151 53.891 54.000 0.069 0.000 0.831 781 D CB -0.223 40.713 40.800 0.226 0.000 0.962 781 D HN 0.084 nan 8.370 nan 0.000 0.502 782 L N 0.931 122.104 121.223 -0.083 0.000 2.490 782 L HA 0.411 4.751 4.340 0.001 0.000 0.261 782 L C -1.782 175.058 176.870 -0.050 0.000 1.232 782 L CA -0.417 54.381 54.840 -0.069 0.000 0.892 782 L CB 0.848 42.874 42.059 -0.056 0.000 1.085 782 L HN -0.049 nan 8.230 nan 0.000 0.491 783 I N 4.062 124.568 120.570 -0.106 0.000 2.406 783 I HA 0.420 4.591 4.170 0.001 0.000 0.290 783 I C -0.719 175.373 176.117 -0.042 0.000 0.999 783 I CA -0.636 60.598 61.300 -0.110 0.000 1.124 783 I CB 1.813 39.681 38.000 -0.220 0.000 1.289 783 I HN 0.267 nan 8.210 nan 0.000 0.441 784 L N 6.416 127.639 121.223 -0.000 0.000 2.294 784 L HA 0.394 4.734 4.340 0.001 0.000 0.283 784 L C -0.196 176.585 176.870 -0.149 0.000 1.015 784 L CA -0.809 54.004 54.840 -0.045 0.000 0.831 784 L CB 0.931 43.011 42.059 0.035 0.000 1.217 784 L HN 0.655 nan 8.230 nan 0.000 0.420 785 N N 1.302 119.921 118.700 -0.134 0.000 2.364 785 N HA 0.024 4.764 4.740 0.001 0.000 0.264 785 N C 0.706 176.110 175.510 -0.176 0.000 1.263 785 N CA -0.559 52.396 53.050 -0.159 0.000 0.959 785 N CB 0.648 39.088 38.487 -0.079 0.000 1.204 785 N HN 0.541 nan 8.380 nan 0.000 0.550 786 E N -1.036 119.086 120.200 -0.130 0.000 2.049 786 E HA -0.370 3.981 4.350 0.001 0.000 0.198 786 E C 1.475 178.048 176.600 -0.045 0.000 1.007 786 E CA 1.541 57.920 56.400 -0.035 0.000 0.809 786 E CB -0.036 29.748 29.700 0.141 0.000 0.749 786 E HN 0.643 nan 8.360 nan 0.000 0.450 787 Q N 0.964 120.731 119.800 -0.055 0.000 2.096 787 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 787 Q C 2.048 177.978 176.000 -0.117 0.000 0.982 787 Q CA 1.964 57.716 55.803 -0.085 0.000 0.850 787 Q CB -0.265 28.436 28.738 -0.060 0.000 0.901 787 Q HN 0.164 nan 8.270 nan 0.000 0.422 788 R N -1.025 119.411 120.500 -0.107 0.000 2.120 788 R HA -0.057 4.283 4.340 0.001 0.000 0.234 788 R C 2.235 178.436 176.300 -0.165 0.000 1.123 788 R CA 1.500 57.526 56.100 -0.123 0.000 0.975 788 R CB -0.104 30.135 30.300 -0.103 0.000 0.866 788 R HN 0.378 nan 8.270 nan 0.000 0.446 789 M N 0.140 119.658 119.600 -0.137 0.000 2.067 789 M HA -0.173 4.307 4.480 0.001 0.000 0.260 789 M C 2.028 178.258 176.300 -0.118 0.000 1.069 789 M CA 1.784 57.032 55.300 -0.087 0.000 1.117 789 M CB -0.157 32.487 32.600 0.074 0.000 1.334 789 M HN 0.003 nan 8.290 nan 0.000 0.407 790 K N -0.011 120.208 120.400 -0.301 0.000 2.211 790 K HA -0.139 4.181 4.320 0.001 0.000 0.204 790 K C 0.971 177.362 176.600 -0.349 0.000 1.047 790 K CA 0.846 56.743 56.287 -0.649 0.000 0.935 790 K CB -0.040 32.095 32.500 -0.609 0.000 0.728 790 K HN 0.292 nan 8.250 nan 0.000 0.452 791 E N -0.272 119.781 120.200 -0.244 0.000 2.558 791 E HA 0.030 4.380 4.350 0.001 0.000 0.205 791 E C 1.109 177.590 176.600 -0.199 0.000 1.006 791 E CA 0.125 56.416 56.400 -0.181 0.000 0.961 791 E CB 0.925 30.543 29.700 -0.136 0.000 1.044 791 E HN 0.233 nan 8.360 nan 0.000 0.465 792 S N 0.206 115.711 115.700 -0.325 0.000 2.436 792 S HA -0.077 4.394 4.470 0.001 0.000 0.228 792 S C 1.446 175.794 174.600 -0.419 0.000 1.014 792 S CA 0.933 58.808 58.200 -0.541 0.000 0.950 792 S CB 0.013 62.498 63.200 -1.193 0.000 0.784 792 S HN 0.213 nan 8.310 nan 0.000 0.504 793 S N 0.065 115.626 115.700 -0.233 0.000 1.975 793 S HA -0.155 4.316 4.470 0.001 0.000 0.250 793 S C 0.081 174.815 174.600 0.223 0.000 1.199 793 S CA 0.302 58.527 58.200 0.043 0.000 1.263 793 S CB -2.898 60.394 63.200 0.153 0.000 1.561 793 S HN 1.343 nan 8.310 nan 0.000 0.589 794 F N -0.190 119.844 119.950 0.139 0.000 2.623 794 F HA 0.742 5.269 4.527 0.001 0.000 0.361 794 F C 0.782 176.623 175.800 0.068 0.000 1.469 794 F CA -1.140 56.932 58.000 0.119 0.000 1.126 794 F CB -0.467 38.529 39.000 -0.005 0.000 1.221 794 F HN 0.115 nan 8.300 nan 0.000 0.536 795 Y N 2.052 122.329 120.300 -0.039 0.000 2.224 795 Y HA -0.174 4.377 4.550 0.001 0.000 0.289 795 Y C 2.469 178.396 175.900 0.045 0.000 1.146 795 Y CA 1.781 59.859 58.100 -0.038 0.000 1.182 795 Y CB -0.422 38.023 38.460 -0.026 0.000 0.983 795 Y HN 0.413 nan 8.280 nan 0.000 0.524 796 S N -0.141 115.545 115.700 -0.024 0.000 2.368 796 S HA -0.214 4.256 4.470 0.001 0.000 0.225 796 S C 2.015 176.553 174.600 -0.103 0.000 1.030 796 S CA 1.270 59.403 58.200 -0.112 0.000 0.999 796 S CB -1.203 62.033 63.200 0.060 0.000 0.844 796 S HN 0.444 nan 8.310 nan 0.000 0.459 797 L N 1.560 122.707 121.223 -0.126 0.000 2.083 797 L HA 0.003 4.343 4.340 0.001 0.000 0.209 797 L C 2.465 179.308 176.870 -0.046 0.000 1.083 797 L CA 1.373 56.082 54.840 -0.218 0.000 0.752 797 L CB -0.983 40.700 42.059 -0.626 0.000 0.899 797 L HN 0.450 nan 8.230 nan 0.000 0.433 798 C N -0.661 118.661 119.300 0.036 0.000 2.432 798 C HA -0.143 4.317 4.460 0.001 0.000 0.277 798 C C 2.707 177.739 174.990 0.071 0.000 1.249 798 C CA 0.906 59.972 59.018 0.079 0.000 1.725 798 C CB -1.069 26.725 27.740 0.090 0.000 2.028 798 C HN 0.580 nan 8.230 nan 0.000 0.477 799 L N 0.168 121.378 121.223 -0.022 0.000 2.083 799 L HA -0.153 4.187 4.340 0.001 0.000 0.209 799 L C 2.655 179.560 176.870 0.057 0.000 1.083 799 L CA 1.625 56.497 54.840 0.055 0.000 0.752 799 L CB -1.167 40.790 42.059 -0.170 0.000 0.899 799 L HN 0.390 nan 8.230 nan 0.000 0.433 800 T N -0.217 114.337 114.554 0.001 0.000 2.701 800 T HA -0.163 4.187 4.350 0.001 0.000 0.263 800 T C 1.947 176.658 174.700 0.017 0.000 1.040 800 T CA 1.395 63.493 62.100 -0.002 0.000 1.147 800 T CB -0.164 68.696 68.868 -0.014 0.000 0.865 800 T HN 0.231 nan 8.240 nan 0.000 0.426 801 M N -0.447 119.169 119.600 0.028 0.000 2.213 801 M HA -0.068 4.413 4.480 0.001 0.000 0.263 801 M C 2.131 178.462 176.300 0.050 0.000 1.062 801 M CA 1.211 56.519 55.300 0.013 0.000 1.105 801 M CB -0.339 32.262 32.600 0.002 0.000 1.385 801 M HN 0.333 nan 8.290 nan 0.000 0.417 802 W N 2.065 123.292 121.300 -0.122 0.000 2.421 802 W HA -0.139 4.521 4.660 0.000 0.000 0.270 802 W C 1.987 178.414 176.519 -0.153 0.000 1.233 802 W CA 1.193 58.458 57.345 -0.133 0.000 1.226 802 W CB -0.586 28.816 29.460 -0.096 0.000 1.121 802 W HN 0.352 nan 8.180 nan 0.000 0.579 803 Q N -0.278 119.539 119.800 0.029 0.000 2.135 803 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 803 Q C 2.179 178.079 176.000 -0.166 0.000 0.981 803 Q CA 2.103 57.846 55.803 -0.100 0.000 0.856 803 Q CB -0.479 28.212 28.738 -0.080 0.000 0.902 803 Q HN 0.314 nan 8.270 nan 0.000 0.425 804 I N 0.572 121.020 120.570 -0.202 0.000 2.142 804 I HA -0.211 3.959 4.170 0.001 0.000 0.240 804 I C -0.808 174.876 176.117 -0.721 0.000 1.078 804 I CA 1.013 62.040 61.300 -0.454 0.000 1.343 804 I CB -1.370 36.363 38.000 -0.446 0.000 1.046 804 I HN 0.119 nan 8.210 nan 0.000 0.405 805 P HA -0.178 nan 4.420 nan 0.000 0.216 805 P C 1.493 178.697 177.300 -0.160 0.000 1.150 805 P CA 1.454 64.384 63.100 -0.283 0.000 0.837 805 P CB -0.061 31.643 31.700 0.007 0.000 0.786 806 Q N -0.688 119.029 119.800 -0.140 0.000 2.124 806 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 806 Q C 2.170 178.085 176.000 -0.141 0.000 0.977 806 Q CA 1.316 57.026 55.803 -0.156 0.000 0.850 806 Q CB -0.392 28.181 28.738 -0.275 0.000 0.901 806 Q HN 0.204 nan 8.270 nan 0.000 0.429 807 E N 0.442 120.534 120.200 -0.179 0.000 2.107 807 E HA -0.092 4.258 4.350 0.001 0.000 0.191 807 E C 1.402 177.991 176.600 -0.017 0.000 0.982 807 E CA 1.056 57.394 56.400 -0.104 0.000 0.809 807 E CB -0.191 29.447 29.700 -0.105 0.000 0.756 807 E HN 0.370 nan 8.360 nan 0.000 0.459 808 F N -0.640 119.136 119.950 -0.291 0.000 2.171 808 F HA -0.204 4.324 4.527 0.001 0.000 0.300 808 F C 2.141 177.541 175.800 -0.667 0.000 1.090 808 F CA 0.389 58.037 58.000 -0.586 0.000 1.293 808 F CB 0.003 38.441 39.000 -0.936 0.000 1.013 808 F HN -0.030 nan 8.300 nan 0.000 0.486 809 V N 0.415 120.225 119.914 -0.172 0.000 2.307 809 V HA -0.300 3.820 4.120 0.001 0.000 0.245 809 V C 2.101 178.197 176.094 0.003 0.000 1.045 809 V CA 1.829 64.135 62.300 0.011 0.000 1.024 809 V CB -0.560 31.306 31.823 0.072 0.000 0.651 809 V HN 0.271 nan 8.190 nan 0.000 0.449 810 K N -0.107 120.279 120.400 -0.023 0.000 2.063 810 K HA -0.114 4.206 4.320 0.001 0.000 0.208 810 K C 1.988 178.586 176.600 -0.003 0.000 1.048 810 K CA 1.406 57.686 56.287 -0.013 0.000 0.928 810 K CB -0.279 32.206 32.500 -0.025 0.000 0.713 810 K HN 0.358 nan 8.250 nan 0.000 0.442 811 L N 0.564 121.781 121.223 -0.011 0.000 2.418 811 L HA -0.022 4.318 4.340 0.001 0.000 0.218 811 L C 0.104 176.972 176.870 -0.004 0.000 1.125 811 L CA 0.085 54.924 54.840 -0.002 0.000 0.835 811 L CB -0.087 41.976 42.059 0.008 0.000 0.953 811 L HN 0.231 nan 8.230 nan 0.000 0.454 812 Q N 0.371 120.160 119.800 -0.018 0.000 2.452 812 Q HA -0.156 4.184 4.340 0.001 0.000 0.318 812 Q C -0.390 175.646 176.000 0.060 0.000 1.386 812 Q CA 0.334 56.178 55.803 0.069 0.000 0.872 812 Q CB -2.081 26.710 28.738 0.088 0.000 1.151 812 Q HN 0.193 nan 8.270 nan 0.000 0.417 813 V N 1.408 121.271 119.914 -0.086 0.000 2.694 813 V HA 0.068 4.189 4.120 0.001 0.000 0.306 813 V C 1.311 177.525 176.094 0.200 0.000 1.054 813 V CA 0.851 63.121 62.300 -0.048 0.000 1.161 813 V CB 1.184 32.796 31.823 -0.353 0.000 0.916 813 V HN 0.586 nan 8.190 nan 0.000 0.490 814 S N 3.462 119.255 115.700 0.156 0.000 2.652 814 S HA 0.233 4.703 4.470 0.001 0.000 0.270 814 S C 0.852 175.577 174.600 0.208 0.000 1.243 814 S CA -0.223 58.103 58.200 0.209 0.000 0.999 814 S CB 1.398 64.665 63.200 0.113 0.000 0.973 814 S HN 0.752 nan 8.310 nan 0.000 0.544 815 Q N 0.297 120.246 119.800 0.248 0.000 2.124 815 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 815 Q C 1.370 177.349 176.000 -0.035 0.000 0.977 815 Q CA 1.932 57.761 55.803 0.042 0.000 0.850 815 Q CB -0.222 28.625 28.738 0.181 0.000 0.901 815 Q HN 0.861 nan 8.270 nan 0.000 0.429 816 E N 0.677 120.892 120.200 0.024 0.000 2.072 816 E HA -0.172 4.179 4.350 0.001 0.000 0.191 816 E C 1.745 178.339 176.600 -0.011 0.000 0.985 816 E CA 1.517 57.924 56.400 0.011 0.000 0.801 816 E CB 0.011 29.730 29.700 0.032 0.000 0.750 816 E HN 0.457 nan 8.360 nan 0.000 0.452 817 E N -0.311 119.888 120.200 -0.003 0.000 2.072 817 E HA -0.159 4.191 4.350 0.001 0.000 0.191 817 E C 1.794 178.362 176.600 -0.054 0.000 0.985 817 E CA 0.825 57.217 56.400 -0.013 0.000 0.801 817 E CB -0.224 29.476 29.700 0.000 0.000 0.750 817 E HN 0.221 nan 8.360 nan 0.000 0.452 818 F N 1.687 121.462 119.950 -0.293 0.000 2.095 818 F HA -0.224 4.304 4.527 0.000 0.000 0.298 818 F C 1.849 177.500 175.800 -0.249 0.000 1.104 818 F CA 1.433 59.180 58.000 -0.422 0.000 1.232 818 F CB -0.314 37.979 39.000 -1.178 0.000 0.987 818 F HN -0.083 nan 8.300 nan 0.000 0.475 819 L N -0.595 120.337 121.223 -0.485 0.000 2.042 819 L HA -0.308 4.033 4.340 0.001 0.000 0.210 819 L C 2.653 179.365 176.870 -0.264 0.000 1.076 819 L CA 1.537 56.114 54.840 -0.438 0.000 0.749 819 L CB -1.092 40.877 42.059 -0.150 0.000 0.893 819 L HN 0.309 nan 8.230 nan 0.000 0.432 820 C N -0.721 118.498 119.300 -0.134 0.000 2.446 820 C HA -0.126 4.334 4.460 0.001 0.000 0.277 820 C C 2.859 177.789 174.990 -0.100 0.000 1.275 820 C CA 0.537 59.535 59.018 -0.034 0.000 1.727 820 C CB -0.609 27.155 27.740 0.041 0.000 2.010 820 C HN 0.487 nan 8.230 nan 0.000 0.486 821 M N 0.665 120.175 119.600 -0.149 0.000 2.159 821 M HA -0.184 4.297 4.480 0.001 0.000 0.263 821 M C 2.289 178.386 176.300 -0.339 0.000 1.063 821 M CA 1.667 56.852 55.300 -0.192 0.000 1.110 821 M CB -0.473 32.092 32.600 -0.059 0.000 1.374 821 M HN 0.344 nan 8.290 nan 0.000 0.411 822 K N 0.293 120.466 120.400 -0.378 0.000 2.057 822 K HA -0.119 4.202 4.320 0.001 0.000 0.207 822 K C 1.640 178.130 176.600 -0.184 0.000 1.049 822 K CA 1.191 57.242 56.287 -0.394 0.000 0.931 822 K CB 0.011 32.193 32.500 -0.529 0.000 0.714 822 K HN 0.120 nan 8.250 nan 0.000 0.440 823 V N 1.557 121.393 119.914 -0.129 0.000 2.343 823 V HA -0.242 3.878 4.120 0.001 0.000 0.247 823 V C 2.210 178.212 176.094 -0.153 0.000 1.051 823 V CA 1.565 63.773 62.300 -0.153 0.000 1.036 823 V CB -0.375 31.111 31.823 -0.561 0.000 0.654 823 V HN 0.331 nan 8.190 nan 0.000 0.451 824 L N -0.835 120.318 121.223 -0.117 0.000 2.131 824 L HA -0.188 4.152 4.340 0.001 0.000 0.210 824 L C 2.398 179.260 176.870 -0.014 0.000 1.092 824 L CA 1.347 56.183 54.840 -0.008 0.000 0.759 824 L CB -0.503 41.604 42.059 0.080 0.000 0.903 824 L HN 0.318 nan 8.230 nan 0.000 0.435 825 L N -0.611 120.536 121.223 -0.127 0.000 2.046 825 L HA -0.236 4.105 4.340 0.001 0.000 0.208 825 L C 2.547 179.414 176.870 -0.006 0.000 1.077 825 L CA 0.852 55.608 54.840 -0.141 0.000 0.747 825 L CB -0.376 41.495 42.059 -0.315 0.000 0.896 825 L HN 0.284 nan 8.230 nan 0.000 0.432 826 L N -0.112 121.132 121.223 0.036 0.000 2.191 826 L HA -0.151 4.190 4.340 0.001 0.000 0.212 826 L C 1.608 178.587 176.870 0.183 0.000 1.103 826 L CA 1.764 56.674 54.840 0.118 0.000 0.769 826 L CB -0.198 41.925 42.059 0.108 0.000 0.908 826 L HN 0.165 nan 8.230 nan 0.000 0.438 827 L N 0.471 121.796 121.223 0.169 0.000 2.872 827 L HA 0.222 4.562 4.340 0.001 0.000 0.245 827 L C 1.136 178.201 176.870 0.324 0.000 1.211 827 L CA 0.042 55.076 54.840 0.323 0.000 1.013 827 L CB -0.622 41.499 42.059 0.103 0.000 1.326 827 L HN 0.366 nan 8.230 nan 0.000 0.525 828 N N -0.866 117.969 118.700 0.224 0.000 2.280 828 N HA 0.011 4.752 4.740 0.001 0.000 0.192 828 N C -0.072 175.586 175.510 0.247 0.000 1.109 828 N CA 0.058 53.226 53.050 0.198 0.000 0.855 828 N CB 0.582 39.144 38.487 0.124 0.000 0.974 828 N HN -0.003 nan 8.380 nan 0.000 0.482 829 T N 1.904 116.604 114.554 0.242 0.000 2.971 829 T HA 0.570 4.921 4.350 0.001 0.000 0.304 829 T C -0.268 174.570 174.700 0.230 0.000 1.038 829 T CA -0.774 61.443 62.100 0.195 0.000 1.007 829 T CB 1.682 70.655 68.868 0.174 0.000 1.055 829 T HN 0.265 nan 8.240 nan 0.000 0.451 830 I N -0.086 120.558 120.570 0.123 0.000 3.145 830 I HA 0.797 4.968 4.170 0.001 0.000 0.313 830 I C -3.161 173.057 176.117 0.169 0.000 1.122 830 I CA -3.528 57.817 61.300 0.074 0.000 0.987 830 I CB 2.143 40.001 38.000 -0.237 0.000 1.236 830 I HN 0.267 nan 8.210 nan 0.000 0.453 831 P HA 0.199 nan 4.420 nan 0.000 0.270 831 P C 0.736 178.045 177.300 0.016 0.000 1.223 831 P CA -0.200 62.980 63.100 0.132 0.000 0.785 831 P CB 0.671 32.403 31.700 0.052 0.000 0.923 832 L N 1.431 122.653 121.223 -0.001 0.000 2.079 832 L HA -0.193 4.147 4.340 0.001 0.000 0.210 832 L C 2.021 178.873 176.870 -0.030 0.000 1.081 832 L CA 1.600 56.424 54.840 -0.027 0.000 0.752 832 L CB -0.703 41.338 42.059 -0.029 0.000 0.896 832 L HN 0.546 nan 8.230 nan 0.000 0.433 833 E N 0.736 120.919 120.200 -0.028 0.000 2.476 833 E HA 0.122 4.473 4.350 0.001 0.000 0.191 833 E C 0.902 177.470 176.600 -0.053 0.000 1.064 833 E CA 0.735 57.112 56.400 -0.037 0.000 0.866 833 E CB -0.108 29.570 29.700 -0.036 0.000 0.952 833 E HN 0.363 nan 8.360 nan 0.000 0.492 834 G N 0.686 109.447 108.800 -0.065 0.000 2.741 834 G HA2 -0.232 3.728 3.960 0.001 0.000 0.222 834 G HA3 -0.232 3.728 3.960 0.001 0.000 0.222 834 G C -0.566 174.252 174.900 -0.136 0.000 1.364 834 G CA -0.140 44.898 45.100 -0.103 0.000 0.866 834 G HN 0.217 nan 8.290 nan 0.000 0.555 835 L N -0.337 120.779 121.223 -0.178 0.000 2.365 835 L HA 0.568 4.908 4.340 0.001 0.000 0.267 835 L C 2.104 178.894 176.870 -0.132 0.000 1.033 835 L CA -1.075 53.653 54.840 -0.186 0.000 0.802 835 L CB 1.305 43.205 42.059 -0.265 0.000 1.267 835 L HN 0.733 nan 8.230 nan 0.000 0.457 836 R N -0.289 120.123 120.500 -0.148 0.000 2.073 836 R HA -0.000 4.340 4.340 0.001 0.000 0.229 836 R C 0.582 176.840 176.300 -0.070 0.000 1.120 836 R CA 0.973 56.983 56.100 -0.151 0.000 0.967 836 R CB -0.089 30.027 30.300 -0.307 0.000 0.862 836 R HN 0.478 nan 8.270 nan 0.000 0.436 837 S N 1.414 117.095 115.700 -0.031 0.000 2.945 837 S HA 0.052 4.522 4.470 0.001 0.000 0.227 837 S C 0.673 175.310 174.600 0.061 0.000 1.353 837 S CA -0.331 57.883 58.200 0.024 0.000 1.236 837 S CB 0.952 64.179 63.200 0.045 0.000 1.069 837 S HN 0.162 nan 8.310 nan 0.000 0.509 838 Q N 2.152 121.972 119.800 0.033 0.000 2.030 838 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 838 Q C 1.899 177.992 176.000 0.155 0.000 0.986 838 Q CA 2.281 58.131 55.803 0.078 0.000 0.843 838 Q CB -0.901 27.850 28.738 0.022 0.000 0.904 838 Q HN 0.489 nan 8.270 nan 0.000 0.420 839 T N 0.420 115.027 114.554 0.089 0.000 2.746 839 T HA -0.185 4.165 4.350 0.001 0.000 0.267 839 T C 1.710 176.458 174.700 0.080 0.000 1.039 839 T CA 1.598 63.743 62.100 0.075 0.000 1.142 839 T CB -0.243 68.649 68.868 0.040 0.000 0.866 839 T HN 0.347 nan 8.240 nan 0.000 0.444 840 Q N 0.319 120.168 119.800 0.081 0.000 2.084 840 Q HA -0.004 4.337 4.340 0.001 0.000 0.202 840 Q C 1.906 177.966 176.000 0.099 0.000 0.978 840 Q CA 1.325 57.170 55.803 0.069 0.000 0.844 840 Q CB -0.564 28.208 28.738 0.057 0.000 0.898 840 Q HN 0.641 nan 8.270 nan 0.000 0.426 841 F N 1.518 121.474 119.950 0.010 0.000 2.134 841 F HA -0.167 4.361 4.527 0.001 0.000 0.299 841 F C 1.642 177.467 175.800 0.042 0.000 1.097 841 F CA 1.493 59.510 58.000 0.028 0.000 1.264 841 F CB 0.018 39.028 39.000 0.017 0.000 1.001 841 F HN 0.031 nan 8.300 nan 0.000 0.479 842 E N -0.121 120.092 120.200 0.022 0.000 2.110 842 E HA -0.191 4.160 4.350 0.001 0.000 0.193 842 E C 2.014 178.536 176.600 -0.130 0.000 0.988 842 E CA 1.202 57.542 56.400 -0.101 0.000 0.804 842 E CB -0.216 29.526 29.700 0.069 0.000 0.745 842 E HN 0.452 nan 8.360 nan 0.000 0.458 843 E N 0.513 120.673 120.200 -0.066 0.000 2.152 843 E HA -0.135 4.216 4.350 0.001 0.000 0.192 843 E C 1.930 178.483 176.600 -0.078 0.000 0.983 843 E CA 0.633 56.999 56.400 -0.057 0.000 0.818 843 E CB -0.165 29.518 29.700 -0.029 0.000 0.758 843 E HN 0.315 nan 8.360 nan 0.000 0.467 844 M N 0.397 119.945 119.600 -0.086 0.000 2.132 844 M HA -0.166 4.315 4.480 0.001 0.000 0.263 844 M C 2.410 178.717 176.300 0.010 0.000 1.065 844 M CA 1.480 56.768 55.300 -0.020 0.000 1.122 844 M CB 0.052 32.670 32.600 0.030 0.000 1.365 844 M HN -0.095 nan 8.290 nan 0.000 0.411 845 R N -0.450 119.931 120.500 -0.198 0.000 2.073 845 R HA -0.108 4.232 4.340 0.001 0.000 0.234 845 R C 1.991 178.283 176.300 -0.013 0.000 1.134 845 R CA 2.107 58.112 56.100 -0.158 0.000 0.952 845 R CB -0.268 29.764 30.300 -0.446 0.000 0.850 845 R HN 0.360 nan 8.270 nan 0.000 0.433 846 S N 0.116 115.782 115.700 -0.056 0.000 2.399 846 S HA -0.100 4.370 4.470 0.001 0.000 0.231 846 S C 1.896 176.483 174.600 -0.021 0.000 1.022 846 S CA 1.478 59.670 58.200 -0.013 0.000 0.983 846 S CB -0.051 63.130 63.200 -0.031 0.000 0.803 846 S HN 0.368 nan 8.310 nan 0.000 0.480 847 S N 0.236 115.889 115.700 -0.080 0.000 2.368 847 S HA -0.015 4.455 4.470 0.001 0.000 0.224 847 S C 1.502 175.967 174.600 -0.224 0.000 1.029 847 S CA 0.924 59.012 58.200 -0.186 0.000 0.988 847 S CB -0.355 62.656 63.200 -0.314 0.000 0.838 847 S HN 0.567 nan 8.310 nan 0.000 0.462 848 Y N 1.283 121.576 120.300 -0.012 0.000 2.439 848 Y HA 0.153 4.703 4.550 0.001 0.000 0.292 848 Y C 1.933 177.862 175.900 0.048 0.000 1.130 848 Y CA 0.120 58.223 58.100 0.005 0.000 1.254 848 Y CB -0.426 38.029 38.460 -0.009 0.000 1.000 848 Y HN 0.215 nan 8.280 nan 0.000 0.554 849 I N -0.492 120.193 120.570 0.192 0.000 2.252 849 I HA -0.291 3.880 4.170 0.001 0.000 0.245 849 I C 2.318 178.526 176.117 0.152 0.000 1.102 849 I CA 1.250 62.691 61.300 0.236 0.000 1.385 849 I CB -0.257 37.905 38.000 0.271 0.000 1.064 849 I HN 0.115 nan 8.210 nan 0.000 0.414 850 R N 0.257 120.788 120.500 0.053 0.000 2.096 850 R HA -0.204 4.136 4.340 0.001 0.000 0.235 850 R C 2.185 178.491 176.300 0.010 0.000 1.127 850 R CA 1.311 57.411 56.100 -0.000 0.000 0.968 850 R CB -0.228 30.048 30.300 -0.041 0.000 0.861 850 R HN 0.224 nan 8.270 nan 0.000 0.440 851 E N 0.945 121.151 120.200 0.010 0.000 2.106 851 E HA -0.159 4.191 4.350 0.001 0.000 0.192 851 E C 1.719 178.359 176.600 0.067 0.000 0.984 851 E CA 0.652 57.065 56.400 0.021 0.000 0.806 851 E CB -0.133 29.575 29.700 0.015 0.000 0.750 851 E HN 0.092 nan 8.360 nan 0.000 0.458 852 L N 0.350 121.639 121.223 0.110 0.000 2.083 852 L HA -0.093 4.247 4.340 0.001 0.000 0.209 852 L C 1.959 178.910 176.870 0.134 0.000 1.083 852 L CA 1.601 56.512 54.840 0.118 0.000 0.752 852 L CB -0.401 41.744 42.059 0.143 0.000 0.899 852 L HN 0.243 nan 8.230 nan 0.000 0.433 853 I N -0.690 119.958 120.570 0.131 0.000 2.286 853 I HA -0.309 3.862 4.170 0.001 0.000 0.248 853 I C 2.372 178.518 176.117 0.048 0.000 1.115 853 I CA 1.308 62.657 61.300 0.082 0.000 1.392 853 I CB -0.355 37.631 38.000 -0.023 0.000 1.065 853 I HN 0.264 nan 8.210 nan 0.000 0.418 854 K N 0.972 121.392 120.400 0.033 0.000 2.057 854 K HA -0.123 4.197 4.320 0.001 0.000 0.207 854 K C 2.321 178.941 176.600 0.033 0.000 1.049 854 K CA 1.457 57.758 56.287 0.022 0.000 0.931 854 K CB -0.325 32.182 32.500 0.012 0.000 0.714 854 K HN 0.287 nan 8.250 nan 0.000 0.440 855 A N 1.729 124.575 122.820 0.043 0.000 1.892 855 A HA -0.193 4.127 4.320 0.001 0.000 0.218 855 A C 2.176 179.788 177.584 0.047 0.000 1.188 855 A CA 1.533 53.596 52.037 0.042 0.000 0.631 855 A CB -0.710 18.315 19.000 0.040 0.000 0.822 855 A HN 0.197 nan 8.150 nan 0.000 0.447 856 I N -0.365 120.242 120.570 0.061 0.000 2.252 856 I HA -0.178 3.992 4.170 0.001 0.000 0.245 856 I C 2.594 178.742 176.117 0.053 0.000 1.102 856 I CA 1.052 62.392 61.300 0.067 0.000 1.385 856 I CB -0.570 37.491 38.000 0.102 0.000 1.064 856 I HN 0.402 nan 8.210 nan 0.000 0.414 857 G N 0.735 109.562 108.800 0.044 0.000 2.527 857 G HA2 -0.156 3.805 3.960 0.001 0.000 0.219 857 G HA3 -0.156 3.805 3.960 0.001 0.000 0.219 857 G C 1.657 176.573 174.900 0.028 0.000 1.117 857 G CA 0.303 45.422 45.100 0.031 0.000 0.759 857 G HN 0.269 nan 8.290 nan 0.000 0.556 858 L N -0.918 120.324 121.223 0.031 0.000 2.027 858 L HA 0.021 4.361 4.340 0.001 0.000 0.206 858 L C 3.035 179.922 176.870 0.029 0.000 1.074 858 L CA 1.217 56.074 54.840 0.029 0.000 0.745 858 L CB -0.178 41.901 42.059 0.032 0.000 0.898 858 L HN 0.157 nan 8.230 nan 0.000 0.433 859 R N -1.371 119.149 120.500 0.034 0.000 2.282 859 R HA 0.058 4.398 4.340 0.001 0.000 0.195 859 R C 0.345 176.664 176.300 0.031 0.000 0.909 859 R CA -0.078 56.041 56.100 0.032 0.000 1.039 859 R CB 0.396 30.718 30.300 0.037 0.000 1.015 859 R HN 0.086 nan 8.270 nan 0.000 0.513 860 Q N 1.879 121.700 119.800 0.035 0.000 2.430 860 Q HA 0.128 4.469 4.340 0.001 0.000 0.245 860 Q C -1.301 174.716 176.000 0.029 0.000 1.021 860 Q CA -0.151 55.673 55.803 0.035 0.000 0.867 860 Q CB 0.903 29.668 28.738 0.045 0.000 1.210 860 Q HN -0.189 nan 8.270 nan 0.000 0.487 861 K N 1.841 122.254 120.400 0.023 0.000 2.281 861 K HA 0.825 5.145 4.320 0.001 0.000 0.272 861 K C -0.261 176.349 176.600 0.016 0.000 1.048 861 K CA -0.617 55.681 56.287 0.018 0.000 0.898 861 K CB 1.016 33.525 32.500 0.015 0.000 1.128 861 K HN 0.675 nan 8.250 nan 0.000 0.460 862 G N 0.437 109.246 108.800 0.015 0.000 2.312 862 G HA2 -0.054 3.906 3.960 0.001 0.000 0.322 862 G HA3 -0.054 3.906 3.960 0.001 0.000 0.322 862 G C 0.075 174.984 174.900 0.015 0.000 1.645 862 G CA -0.901 44.207 45.100 0.013 0.000 0.919 862 G HN 0.115 nan 8.290 nan 0.000 0.699 863 V N 1.654 121.574 119.914 0.010 0.000 2.809 863 V HA -0.091 4.029 4.120 0.001 0.000 0.256 863 V C 2.654 178.756 176.094 0.014 0.000 1.080 863 V CA 1.939 64.244 62.300 0.008 0.000 1.102 863 V CB -0.069 31.755 31.823 0.001 0.000 0.705 863 V HN 0.653 nan 8.190 nan 0.000 0.475 864 V N -1.134 118.789 119.914 0.015 0.000 2.446 864 V HA -0.112 4.009 4.120 0.001 0.000 0.244 864 V C 2.467 178.579 176.094 0.030 0.000 1.039 864 V CA 1.882 64.193 62.300 0.018 0.000 1.045 864 V CB -0.080 31.749 31.823 0.011 0.000 0.681 864 V HN 0.500 nan 8.190 nan 0.000 0.459 865 S N 0.079 115.798 115.700 0.031 0.000 2.371 865 S HA -0.135 4.335 4.470 0.001 0.000 0.224 865 S C 2.273 176.908 174.600 0.059 0.000 1.029 865 S CA 1.630 59.855 58.200 0.041 0.000 0.978 865 S CB -0.160 63.060 63.200 0.033 0.000 0.833 865 S HN 0.601 nan 8.310 nan 0.000 0.466 866 S N 0.927 116.659 115.700 0.055 0.000 2.382 866 S HA -0.088 4.382 4.470 0.001 0.000 0.228 866 S C 2.089 176.755 174.600 0.110 0.000 1.027 866 S CA 1.176 59.419 58.200 0.071 0.000 0.991 866 S CB -0.442 62.785 63.200 0.046 0.000 0.823 866 S HN 0.527 nan 8.310 nan 0.000 0.469 867 S N 1.142 116.895 115.700 0.089 0.000 2.368 867 S HA -0.176 4.295 4.470 0.001 0.000 0.224 867 S C 2.071 176.788 174.600 0.194 0.000 1.029 867 S CA 1.578 59.851 58.200 0.120 0.000 0.988 867 S CB -0.364 62.876 63.200 0.066 0.000 0.838 867 S HN 0.456 nan 8.310 nan 0.000 0.462 868 Q N 1.451 121.332 119.800 0.134 0.000 2.124 868 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 868 Q C 2.131 178.240 176.000 0.182 0.000 0.977 868 Q CA 1.814 57.700 55.803 0.138 0.000 0.850 868 Q CB -0.468 28.315 28.738 0.075 0.000 0.901 868 Q HN 0.589 nan 8.270 nan 0.000 0.429 869 R N -1.175 119.415 120.500 0.151 0.000 2.115 869 R HA -0.086 4.255 4.340 0.001 0.000 0.230 869 R C 1.999 178.376 176.300 0.128 0.000 1.111 869 R CA 1.162 57.334 56.100 0.120 0.000 0.976 869 R CB -0.441 29.915 30.300 0.094 0.000 0.870 869 R HN 0.393 nan 8.270 nan 0.000 0.445 870 F N 0.167 120.152 119.950 0.058 0.000 2.134 870 F HA -0.241 4.287 4.527 0.001 0.000 0.299 870 F C 1.901 177.738 175.800 0.062 0.000 1.097 870 F CA 1.640 59.661 58.000 0.035 0.000 1.264 870 F CB -0.550 38.482 39.000 0.052 0.000 1.001 870 F HN 0.085 nan 8.300 nan 0.000 0.479 871 Y N 1.054 121.427 120.300 0.121 0.000 2.145 871 Y HA -0.265 4.286 4.550 0.000 0.000 0.286 871 Y C 2.533 178.372 175.900 -0.101 0.000 1.145 871 Y CA 2.114 60.221 58.100 0.012 0.000 1.148 871 Y CB -0.709 37.736 38.460 -0.026 0.000 0.981 871 Y HN 0.078 nan 8.280 nan 0.000 0.507 872 Q N 0.432 120.197 119.800 -0.058 0.000 2.030 872 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 872 Q C 2.465 178.342 176.000 -0.204 0.000 0.986 872 Q CA 2.133 57.860 55.803 -0.126 0.000 0.843 872 Q CB -0.728 28.020 28.738 0.018 0.000 0.904 872 Q HN 0.580 nan 8.270 nan 0.000 0.420 873 L N 0.425 121.529 121.223 -0.198 0.000 2.046 873 L HA -0.170 4.170 4.340 0.001 0.000 0.208 873 L C 2.599 179.255 176.870 -0.355 0.000 1.077 873 L CA 1.787 56.499 54.840 -0.213 0.000 0.747 873 L CB -1.044 40.894 42.059 -0.202 0.000 0.896 873 L HN 0.338 nan 8.230 nan 0.000 0.432 874 T N -2.908 111.281 114.554 -0.608 0.000 2.951 874 T HA -0.158 4.193 4.350 0.001 0.000 0.268 874 T C 1.827 176.324 174.700 -0.338 0.000 1.073 874 T CA 0.911 62.530 62.100 -0.801 0.000 1.134 874 T CB -0.093 67.931 68.868 -1.407 0.000 0.884 874 T HN 0.005 nan 8.240 nan 0.000 0.479 875 K N 1.378 121.597 120.400 -0.302 0.000 2.097 875 K HA 0.171 4.492 4.320 0.001 0.000 0.205 875 K C 2.150 178.677 176.600 -0.120 0.000 1.050 875 K CA 0.897 57.046 56.287 -0.229 0.000 0.938 875 K CB -0.946 31.158 32.500 -0.660 0.000 0.718 875 K HN 0.459 nan 8.250 nan 0.000 0.442 876 L N 0.245 121.390 121.223 -0.131 0.000 2.042 876 L HA -0.165 4.175 4.340 0.001 0.000 0.210 876 L C 1.954 178.810 176.870 -0.022 0.000 1.076 876 L CA 1.357 56.176 54.840 -0.035 0.000 0.749 876 L CB -0.186 41.895 42.059 0.036 0.000 0.893 876 L HN 0.232 nan 8.230 nan 0.000 0.432 877 L N -0.512 120.668 121.223 -0.072 0.000 2.046 877 L HA -0.234 4.106 4.340 0.001 0.000 0.208 877 L C 2.234 179.074 176.870 -0.050 0.000 1.077 877 L CA 1.276 56.062 54.840 -0.090 0.000 0.747 877 L CB -0.830 41.171 42.059 -0.096 0.000 0.896 877 L HN 0.300 nan 8.230 nan 0.000 0.432 878 D N 0.090 120.539 120.400 0.082 0.000 2.149 878 D HA -0.163 4.477 4.640 0.001 0.000 0.198 878 D C 1.901 178.282 176.300 0.134 0.000 0.990 878 D CA 0.995 55.112 54.000 0.195 0.000 0.839 878 D CB -0.314 40.619 40.800 0.221 0.000 0.948 878 D HN 0.239 nan 8.370 nan 0.000 0.460 879 N N 0.212 118.942 118.700 0.050 0.000 2.453 879 N HA -0.050 4.690 4.740 0.001 0.000 0.183 879 N C 1.826 177.340 175.510 0.006 0.000 1.041 879 N CA 0.169 53.240 53.050 0.035 0.000 0.900 879 N CB -0.128 38.366 38.487 0.012 0.000 0.961 879 N HN 0.296 nan 8.380 nan 0.000 0.443 880 L N 0.157 121.342 121.223 -0.062 0.000 2.291 880 L HA -0.104 4.237 4.340 0.001 0.000 0.214 880 L C 2.042 178.853 176.870 -0.098 0.000 1.120 880 L CA 0.692 55.475 54.840 -0.095 0.000 0.799 880 L CB -0.404 41.565 42.059 -0.149 0.000 0.925 880 L HN 0.263 nan 8.230 nan 0.000 0.446 881 H N 0.136 119.205 119.070 -0.002 0.000 2.319 881 H HA -0.177 4.380 4.556 0.001 0.000 0.299 881 H C 1.739 177.061 175.328 -0.010 0.000 1.092 881 H CA 1.725 57.765 56.048 -0.013 0.000 1.302 881 H CB -0.068 29.684 29.762 -0.016 0.000 1.373 881 H HN 0.356 nan 8.280 nan 0.000 0.497 882 D N 0.654 121.127 120.400 0.121 0.000 2.117 882 D HA -0.105 4.535 4.640 0.001 0.000 0.198 882 D C 2.483 178.809 176.300 0.043 0.000 0.982 882 D CA 0.339 54.379 54.000 0.067 0.000 0.828 882 D CB -0.505 40.326 40.800 0.051 0.000 0.967 882 D HN 0.238 nan 8.370 nan 0.000 0.464 883 L N 0.492 121.730 121.223 0.026 0.000 2.046 883 L HA -0.163 4.177 4.340 0.001 0.000 0.208 883 L C 2.196 179.070 176.870 0.007 0.000 1.077 883 L CA 0.928 55.775 54.840 0.011 0.000 0.747 883 L CB -0.049 42.007 42.059 -0.005 0.000 0.896 883 L HN -0.123 nan 8.230 nan 0.000 0.432 884 V N 0.811 120.726 119.914 0.003 0.000 2.407 884 V HA -0.307 3.813 4.120 0.001 0.000 0.248 884 V C 2.509 178.638 176.094 0.058 0.000 1.055 884 V CA 2.311 64.606 62.300 -0.009 0.000 1.049 884 V CB -0.763 31.054 31.823 -0.010 0.000 0.662 884 V HN 0.585 nan 8.190 nan 0.000 0.455 885 K N -0.095 120.355 120.400 0.083 0.000 2.211 885 K HA -0.194 4.126 4.320 0.001 0.000 0.203 885 K C 2.023 178.681 176.600 0.096 0.000 1.050 885 K CA 1.313 57.663 56.287 0.106 0.000 0.945 885 K CB -0.300 32.232 32.500 0.054 0.000 0.732 885 K HN 0.495 nan 8.250 nan 0.000 0.451 886 Q N 1.155 120.994 119.800 0.066 0.000 2.084 886 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 886 Q C 2.258 178.314 176.000 0.093 0.000 0.978 886 Q CA 1.225 57.074 55.803 0.076 0.000 0.844 886 Q CB -0.219 28.552 28.738 0.054 0.000 0.898 886 Q HN 0.336 nan 8.270 nan 0.000 0.426 887 L N -0.713 120.527 121.223 0.028 0.000 2.056 887 L HA -0.197 4.144 4.340 0.001 0.000 0.207 887 L C 2.077 178.938 176.870 -0.015 0.000 1.078 887 L CA 1.353 56.181 54.840 -0.020 0.000 0.749 887 L CB -0.548 41.425 42.059 -0.143 0.000 0.901 887 L HN 0.310 nan 8.230 nan 0.000 0.433 888 H N -0.758 118.324 119.070 0.021 0.000 2.423 888 H HA -0.161 4.396 4.556 0.001 0.000 0.297 888 H C 1.996 177.362 175.328 0.064 0.000 1.075 888 H CA 1.223 57.284 56.048 0.022 0.000 1.342 888 H CB 0.179 29.917 29.762 -0.040 0.000 1.395 888 H HN 0.109 nan 8.280 nan 0.000 0.530 889 L N -0.345 120.985 121.223 0.179 0.000 2.056 889 L HA -0.184 4.156 4.340 0.001 0.000 0.207 889 L C 1.918 178.859 176.870 0.119 0.000 1.078 889 L CA 1.587 56.502 54.840 0.126 0.000 0.749 889 L CB -0.755 41.365 42.059 0.102 0.000 0.901 889 L HN 0.223 nan 8.230 nan 0.000 0.433 890 Y N -0.944 119.390 120.300 0.057 0.000 2.224 890 Y HA -0.300 4.251 4.550 0.001 0.000 0.289 890 Y C 2.818 178.752 175.900 0.056 0.000 1.146 890 Y CA 1.885 60.016 58.100 0.050 0.000 1.182 890 Y CB -0.604 37.875 38.460 0.032 0.000 0.983 890 Y HN 0.458 nan 8.280 nan 0.000 0.524 891 C N -0.448 118.991 119.300 0.231 0.000 2.432 891 C HA -0.163 4.297 4.460 0.001 0.000 0.277 891 C C 2.744 177.831 174.990 0.161 0.000 1.249 891 C CA 1.264 60.398 59.018 0.192 0.000 1.725 891 C CB -1.604 26.254 27.740 0.196 0.000 2.028 891 C HN 0.674 nan 8.230 nan 0.000 0.477 892 L N 2.142 123.451 121.223 0.143 0.000 2.017 892 L HA -0.067 4.274 4.340 0.001 0.000 0.208 892 L C 2.113 179.065 176.870 0.138 0.000 1.073 892 L CA 2.174 57.102 54.840 0.148 0.000 0.745 892 L CB -1.217 40.908 42.059 0.111 0.000 0.894 892 L HN 0.351 nan 8.230 nan 0.000 0.432 893 N N -0.928 117.784 118.700 0.019 0.000 2.223 893 N HA -0.132 4.608 4.740 0.001 0.000 0.185 893 N C 1.691 177.153 175.510 -0.080 0.000 1.016 893 N CA 1.686 54.699 53.050 -0.062 0.000 0.863 893 N CB -0.482 37.896 38.487 -0.182 0.000 0.983 893 N HN 0.437 nan 8.380 nan 0.000 0.429 894 T N 0.652 115.161 114.554 -0.073 0.000 2.821 894 T HA -0.070 4.280 4.350 0.001 0.000 0.267 894 T C 1.587 176.324 174.700 0.062 0.000 1.046 894 T CA 0.521 62.610 62.100 -0.019 0.000 1.139 894 T CB -0.299 68.604 68.868 0.057 0.000 0.871 894 T HN 0.190 nan 8.240 nan 0.000 0.454 895 F N 1.789 121.733 119.950 -0.010 0.000 2.084 895 F HA 0.010 4.537 4.527 -0.001 0.000 0.296 895 F C 1.973 177.772 175.800 -0.002 0.000 1.111 895 F CA 0.867 58.871 58.000 0.006 0.000 1.224 895 F CB -0.542 38.472 39.000 0.024 0.000 0.991 895 F HN 0.056 nan 8.300 nan 0.000 0.471 896 I N 0.306 120.861 120.570 -0.026 0.000 2.194 896 I HA -0.379 3.792 4.170 0.001 0.000 0.246 896 I C 2.325 178.340 176.117 -0.170 0.000 1.093 896 I CA 1.725 62.951 61.300 -0.123 0.000 1.355 896 I CB -0.679 37.323 38.000 0.003 0.000 1.046 896 I HN 0.301 nan 8.210 nan 0.000 0.413 897 Q N 0.075 119.807 119.800 -0.113 0.000 2.364 897 Q HA -0.160 4.181 4.340 0.001 0.000 0.207 897 Q C 2.315 178.248 176.000 -0.111 0.000 0.970 897 Q CA 1.696 57.444 55.803 -0.092 0.000 0.888 897 Q CB -0.045 28.657 28.738 -0.059 0.000 0.951 897 Q HN 0.643 nan 8.270 nan 0.000 0.469 898 S N -0.512 115.084 115.700 -0.174 0.000 2.406 898 S HA 0.053 4.523 4.470 0.001 0.000 0.224 898 S C 1.080 175.558 174.600 -0.202 0.000 1.030 898 S CA -0.104 57.996 58.200 -0.167 0.000 0.958 898 S CB 0.224 63.319 63.200 -0.175 0.000 0.811 898 S HN 0.063 nan 8.310 nan 0.000 0.489 910 S N 1.162 116.897 115.700 0.058 0.000 2.440 910 S HA 0.036 4.506 4.470 0.001 0.000 0.238 910 S C 1.669 176.293 174.600 0.039 0.000 1.010 910 S CA 2.578 60.803 58.200 0.043 0.000 0.972 910 S CB -0.626 62.592 63.200 0.031 0.000 0.774 910 S HN 0.584 nan 8.310 nan 0.000 0.501 911 E N 0.299 120.525 120.200 0.043 0.000 2.140 911 E HA 0.412 4.762 4.350 0.001 0.000 0.191 911 E C 2.349 178.965 176.600 0.027 0.000 0.973 911 E CA 1.081 57.500 56.400 0.031 0.000 0.829 911 E CB -1.569 28.149 29.700 0.030 0.000 0.781 911 E HN 0.949 nan 8.360 nan 0.000 0.466 912 V N 0.934 120.873 119.914 0.042 0.000 2.427 912 V HA -0.052 4.068 4.120 0.001 0.000 0.248 912 V C 2.695 178.796 176.094 0.011 0.000 1.051 912 V CA 2.051 64.357 62.300 0.010 0.000 1.048 912 V CB -0.448 31.401 31.823 0.043 0.000 0.666 912 V HN 0.503 nan 8.190 nan 0.000 0.456 913 I N 0.611 121.210 120.570 0.048 0.000 2.394 913 I HA -0.175 3.996 4.170 0.001 0.000 0.251 913 I C 2.810 178.940 176.117 0.021 0.000 1.136 913 I CA 1.235 62.561 61.300 0.044 0.000 1.425 913 I CB -0.340 37.693 38.000 0.055 0.000 1.079 913 I HN 0.381 nan 8.210 nan 0.000 0.425 914 A N 0.772 123.602 122.820 0.017 0.000 1.930 914 A HA -0.071 4.250 4.320 0.001 0.000 0.217 914 A C 2.438 180.023 177.584 0.000 0.000 1.175 914 A CA 1.655 53.697 52.037 0.008 0.000 0.627 914 A CB -0.560 18.446 19.000 0.010 0.000 0.815 914 A HN 0.417 nan 8.150 nan 0.000 0.443 915 A N -1.742 121.078 122.820 -0.000 0.000 2.167 915 A HA 0.030 4.350 4.320 0.001 0.000 0.214 915 A C 1.965 179.543 177.584 -0.010 0.000 1.151 915 A CA 1.019 53.055 52.037 -0.002 0.000 0.735 915 A CB -0.137 18.862 19.000 -0.002 0.000 0.802 915 A HN 0.442 nan 8.150 nan 0.000 0.467 916 Q N -0.557 119.235 119.800 -0.013 0.000 2.373 916 Q HA 0.195 4.536 4.340 0.001 0.000 0.210 916 Q C 1.967 177.940 176.000 -0.044 0.000 0.913 916 Q CA 0.323 56.113 55.803 -0.021 0.000 0.911 916 Q CB -0.197 28.546 28.738 0.008 0.000 1.040 916 Q HN 0.687 nan 8.270 nan 0.000 0.521 917 L N 1.939 123.145 121.223 -0.029 0.000 2.043 917 L HA -0.183 4.157 4.340 0.001 0.000 0.212 917 L C -0.484 176.344 176.870 -0.070 0.000 1.075 917 L CA 1.531 56.349 54.840 -0.036 0.000 0.752 917 L CB -1.957 40.089 42.059 -0.022 0.000 0.891 917 L HN 0.150 nan 8.230 nan 0.000 0.432 918 P HA -0.173 nan 4.420 nan 0.000 0.226 918 P C 1.006 178.188 177.300 -0.196 0.000 1.146 918 P CA 1.437 64.465 63.100 -0.120 0.000 0.773 918 P CB -0.010 31.634 31.700 -0.094 0.000 0.772 919 K N -0.572 119.695 120.400 -0.223 0.000 2.361 919 K HA 0.158 4.479 4.320 0.001 0.000 0.194 919 K C 1.972 178.434 176.600 -0.231 0.000 1.032 919 K CA 0.369 56.426 56.287 -0.383 0.000 1.048 919 K CB 0.194 32.261 32.500 -0.722 0.000 0.842 919 K HN 0.272 nan 8.250 nan 0.000 0.526 920 I N -2.725 117.781 120.570 -0.107 0.000 4.312 920 I HA 0.169 4.340 4.170 0.001 0.000 0.324 920 I C -0.193 175.907 176.117 -0.028 0.000 1.298 920 I CA -0.248 61.038 61.300 -0.024 0.000 1.231 920 I CB 0.494 38.507 38.000 0.021 0.000 1.152 920 I HN -0.205 nan 8.210 nan 0.000 0.421 921 L N 2.587 123.780 121.223 -0.050 0.000 2.357 921 L HA 0.695 5.036 4.340 0.001 0.000 0.273 921 L C 0.622 177.455 176.870 -0.061 0.000 1.080 921 L CA -0.273 54.541 54.840 -0.044 0.000 0.803 921 L CB 1.330 43.365 42.059 -0.040 0.000 1.174 921 L HN 0.245 nan 8.230 nan 0.000 0.443 922 A N 1.515 124.305 122.820 -0.049 0.000 2.287 922 A HA 0.552 4.872 4.320 0.001 0.000 0.273 922 A C 1.058 178.604 177.584 -0.065 0.000 1.091 922 A CA 0.191 52.192 52.037 -0.061 0.000 0.817 922 A CB -0.100 18.873 19.000 -0.045 0.000 1.069 922 A HN 1.372 nan 8.150 nan 0.000 0.492 923 G N -0.713 108.042 108.800 -0.075 0.000 2.155 923 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 923 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 923 G C 0.593 175.450 174.900 -0.072 0.000 0.983 923 G CA 0.883 45.943 45.100 -0.067 0.000 0.676 923 G HN 0.581 nan 8.290 nan 0.000 0.528 924 M N -0.685 118.858 119.600 -0.095 0.000 2.514 924 M HA 0.301 4.782 4.480 0.001 0.000 0.258 924 M C 1.118 177.345 176.300 -0.122 0.000 1.159 924 M CA 1.275 56.517 55.300 -0.096 0.000 1.116 924 M CB 0.569 33.107 32.600 -0.104 0.000 1.333 924 M HN 0.567 nan 8.290 nan 0.000 0.487 925 V N -2.171 117.645 119.914 -0.164 0.000 3.165 925 V HA 0.546 4.666 4.120 0.001 0.000 0.309 925 V C -0.967 175.037 176.094 -0.150 0.000 1.267 925 V CA -1.216 60.969 62.300 -0.191 0.000 1.067 925 V CB 2.341 33.904 31.823 -0.432 0.000 1.082 925 V HN 0.138 nan 8.190 nan 0.000 0.451 926 K N 1.844 122.172 120.400 -0.120 0.000 2.464 926 K HA 0.589 4.909 4.320 0.001 0.000 0.252 926 K C -2.865 173.657 176.600 -0.130 0.000 1.000 926 K CA -1.842 54.379 56.287 -0.110 0.000 0.951 926 K CB 1.633 34.092 32.500 -0.069 0.000 1.183 926 K HN 0.570 nan 8.250 nan 0.000 0.445 927 P HA 0.091 nan 4.420 nan 0.000 0.275 927 P C -0.911 176.245 177.300 -0.240 0.000 1.227 927 P CA -0.241 62.630 63.100 -0.381 0.000 0.781 927 P CB 0.683 31.855 31.700 -0.880 0.000 0.906 928 L N 3.926 125.089 121.223 -0.101 0.000 2.314 928 L HA 0.317 4.657 4.340 0.001 0.000 0.275 928 L C 0.103 176.872 176.870 -0.169 0.000 1.068 928 L CA -0.445 54.331 54.840 -0.106 0.000 0.894 928 L CB -0.201 41.825 42.059 -0.055 0.000 1.275 928 L HN 0.211 nan 8.230 nan 0.000 0.432 929 L N 1.972 123.101 121.223 -0.156 0.000 2.371 929 L HA 0.217 4.557 4.340 0.001 0.000 0.272 929 L C 0.712 177.441 176.870 -0.235 0.000 1.124 929 L CA -0.153 54.628 54.840 -0.098 0.000 0.816 929 L CB 0.874 42.923 42.059 -0.018 0.000 1.129 929 L HN 0.448 nan 8.230 nan 0.000 0.448 930 F N -0.088 119.767 119.950 -0.159 0.000 2.416 930 F HA 0.054 4.582 4.527 0.001 0.000 0.296 930 F C 1.061 176.526 175.800 -0.559 0.000 1.099 930 F CA 0.363 58.134 58.000 -0.383 0.000 1.427 930 F CB 0.114 38.746 39.000 -0.614 0.000 1.079 930 F HN 0.421 nan 8.300 nan 0.000 0.536 931 H N -0.721 118.488 119.070 0.233 0.000 2.768 931 H HA 0.499 5.056 4.556 0.000 0.000 0.371 931 H C 0.256 175.662 175.328 0.130 0.000 1.151 931 H CA -0.789 55.377 56.048 0.196 0.000 1.165 931 H CB 0.776 30.673 29.762 0.224 0.000 1.722 931 H HN -0.083 nan 8.280 nan 0.000 0.543 932 K N 0.000 120.540 120.400 0.234 0.000 2.780 932 K HA 0.000 4.320 4.320 0.001 0.000 0.191 932 K CA 0.000 56.371 56.287 0.140 0.000 0.838 932 K CB 0.000 32.567 32.500 0.112 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543