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 2aa6_1_B DATA FIRST_RESID 722 DATA SEQUENCE ALVPQLSTIS RALTPSPVMV LENIEPEIVY AGYDSSKPDT AENLLSTLNR DATA SEQUENCE LAGKQMIQVV KWAKVLPGFK NLPLEDQITL IQYSWMSLLS FALSWRSYKH DATA SEQUENCE TNSQFLYFAP DLVFNEEKMH QSAMYELCQG MHQISLQFVR LQLTFEEYTI DATA SEQUENCE MKVLLLLSTI PKDGLKSQAA FEEMRTNYIK ELRKMVTXXP NNSGQSWQRF DATA SEQUENCE YQLTKLLDSM HDLVSDLLEF CFYTFRESHA LKVEFPAMLV EIISDQLPKV DATA SEQUENCE ESGNAKPLYF H 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 722 A HA 0.000 nan 4.320 nan 0.000 0.244 722 A C 0.000 177.583 177.584 -0.001 0.000 1.274 722 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 722 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 723 L N 0.383 121.605 121.223 -0.002 0.000 2.344 723 L HA 0.600 5.066 4.340 0.210 0.000 0.272 723 L C -0.221 176.648 176.870 -0.002 0.000 1.035 723 L CA -1.161 53.678 54.840 -0.002 0.000 0.807 723 L CB 1.749 43.806 42.059 -0.002 0.000 1.237 723 L HN 0.478 nan 8.230 nan 0.000 0.442 724 V N 2.562 122.475 119.914 -0.002 0.000 2.470 724 V HA 0.154 4.400 4.120 0.210 0.000 0.276 724 V C -1.942 174.151 176.094 -0.002 0.000 1.040 724 V CA -1.286 61.013 62.300 -0.002 0.000 1.008 724 V CB 0.532 32.354 31.823 -0.001 0.000 0.990 724 V HN 0.616 nan 8.190 nan 0.000 0.477 725 P HA 0.162 nan 4.420 nan 0.000 0.271 725 P C 0.378 177.676 177.300 -0.003 0.000 1.220 725 P CA -0.219 62.880 63.100 -0.003 0.000 0.768 725 P CB 0.602 32.300 31.700 -0.003 0.000 0.848 726 Q N 1.678 121.476 119.800 -0.004 0.000 2.212 726 Q HA 0.045 4.511 4.340 0.210 0.000 0.199 726 Q C 0.978 176.975 176.000 -0.005 0.000 0.950 726 Q CA 0.550 56.351 55.803 -0.004 0.000 0.863 726 Q CB -0.594 28.142 28.738 -0.004 0.000 0.944 726 Q HN 0.483 nan 8.270 nan 0.000 0.465 727 L N 1.306 122.526 121.223 -0.005 0.000 2.410 727 L HA 0.367 4.833 4.340 0.210 0.000 0.273 727 L C 0.463 177.330 176.870 -0.006 0.000 1.144 727 L CA 0.071 54.908 54.840 -0.006 0.000 0.863 727 L CB 0.396 42.451 42.059 -0.007 0.000 1.140 727 L HN 0.082 nan 8.230 nan 0.000 0.463 728 S N 1.690 117.386 115.700 -0.006 0.000 2.474 728 S HA 0.376 4.972 4.470 0.210 0.000 0.320 728 S C 1.339 175.935 174.600 -0.006 0.000 1.067 728 S CA 0.262 58.459 58.200 -0.005 0.000 1.127 728 S CB 0.618 63.815 63.200 -0.004 0.000 0.971 728 S HN 0.829 nan 8.310 nan 0.000 0.472 729 T N 5.815 120.365 114.554 -0.006 0.000 2.788 729 T HA -0.054 4.421 4.350 0.210 0.000 0.268 729 T C 1.711 176.407 174.700 -0.006 0.000 1.044 729 T CA 1.409 63.505 62.100 -0.007 0.000 1.139 729 T CB -0.241 68.623 68.868 -0.006 0.000 0.867 729 T HN 0.699 nan 8.240 nan 0.000 0.454 730 I N 0.755 121.322 120.570 -0.005 0.000 2.179 730 I HA -0.191 4.104 4.170 0.210 0.000 0.242 730 I C 2.776 178.891 176.117 -0.004 0.000 1.088 730 I CA 1.183 62.481 61.300 -0.003 0.000 1.357 730 I CB -0.441 37.558 38.000 -0.002 0.000 1.051 730 I HN 0.262 nan 8.210 nan 0.000 0.409 731 S N 0.758 116.456 115.700 -0.004 0.000 2.356 731 S HA -0.239 4.357 4.470 0.210 0.000 0.223 731 S C 2.553 177.149 174.600 -0.007 0.000 1.032 731 S CA 1.913 60.110 58.200 -0.004 0.000 1.005 731 S CB -0.294 62.903 63.200 -0.004 0.000 0.867 731 S HN 0.437 nan 8.310 nan 0.000 0.449 732 R N 0.554 121.048 120.500 -0.009 0.000 2.152 732 R HA 0.309 4.775 4.340 0.210 0.000 0.232 732 R C 2.407 178.699 176.300 -0.013 0.000 1.117 732 R CA 1.834 57.926 56.100 -0.012 0.000 0.981 732 R CB -1.659 28.633 30.300 -0.014 0.000 0.870 732 R HN 0.700 nan 8.270 nan 0.000 0.451 733 A N -0.561 122.253 122.820 -0.010 0.000 2.081 733 A HA 0.357 4.803 4.320 0.210 0.000 0.214 733 A C 2.152 179.732 177.584 -0.007 0.000 1.158 733 A CA 0.803 52.835 52.037 -0.009 0.000 0.724 733 A CB 0.043 19.038 19.000 -0.008 0.000 0.826 733 A HN 0.415 nan 8.150 nan 0.000 0.463 734 L N 0.375 121.595 121.223 -0.005 0.000 2.416 734 L HA 0.056 4.522 4.340 0.210 0.000 0.216 734 L C 1.205 178.075 176.870 -0.001 0.000 1.098 734 L CA 0.802 55.641 54.840 -0.002 0.000 0.840 734 L CB 0.007 42.066 42.059 -0.000 0.000 0.981 734 L HN 0.474 nan 8.230 nan 0.000 0.462 735 T N -0.817 113.735 114.554 -0.004 0.000 2.916 735 T HA 0.226 4.702 4.350 0.210 0.000 0.303 735 T C -2.204 172.494 174.700 -0.004 0.000 1.025 735 T CA -1.372 60.725 62.100 -0.004 0.000 1.142 735 T CB 0.247 69.110 68.868 -0.009 0.000 0.947 735 T HN -0.040 nan 8.240 nan 0.000 0.544 736 P HA 0.165 nan 4.420 nan 0.000 0.267 736 P C 0.205 177.504 177.300 -0.003 0.000 1.200 736 P CA -0.372 62.731 63.100 0.006 0.000 0.772 736 P CB 0.336 32.046 31.700 0.017 0.000 0.855 737 S N 2.853 118.551 115.700 -0.004 0.000 2.576 737 S HA 0.115 4.711 4.470 0.210 0.000 0.272 737 S C -1.652 172.938 174.600 -0.017 0.000 1.352 737 S CA -0.656 57.533 58.200 -0.018 0.000 1.021 737 S CB -0.113 63.078 63.200 -0.016 0.000 0.887 737 S HN 0.260 nan 8.310 nan 0.000 0.542 738 P HA -0.101 nan 4.420 nan 0.000 0.216 738 P C 1.523 178.828 177.300 0.008 0.000 1.153 738 P CA 0.800 63.874 63.100 -0.043 0.000 0.858 738 P CB -0.157 31.455 31.700 -0.146 0.000 0.789 739 V N -1.146 118.767 119.914 -0.002 0.000 2.407 739 V HA -0.249 3.997 4.120 0.210 0.000 0.248 739 V C 2.393 178.511 176.094 0.039 0.000 1.055 739 V CA 1.822 64.129 62.300 0.011 0.000 1.049 739 V CB -1.139 30.682 31.823 -0.003 0.000 0.662 739 V HN 0.123 nan 8.190 nan 0.000 0.455 740 M N -0.705 118.920 119.600 0.042 0.000 2.229 740 M HA -0.121 4.484 4.480 0.210 0.000 0.264 740 M C 2.198 178.542 176.300 0.074 0.000 1.063 740 M CA 1.373 56.712 55.300 0.065 0.000 1.114 740 M CB -0.355 32.272 32.600 0.046 0.000 1.387 740 M HN 0.249 nan 8.290 nan 0.000 0.420 741 V N 0.801 120.747 119.914 0.055 0.000 2.358 741 V HA -0.247 3.999 4.120 0.210 0.000 0.246 741 V C 2.274 178.419 176.094 0.085 0.000 1.047 741 V CA 1.484 63.819 62.300 0.058 0.000 1.035 741 V CB -0.616 31.227 31.823 0.034 0.000 0.658 741 V HN 0.459 nan 8.190 nan 0.000 0.452 742 L N 0.017 121.290 121.223 0.084 0.000 2.042 742 L HA -0.260 4.205 4.340 0.210 0.000 0.210 742 L C 2.604 179.575 176.870 0.170 0.000 1.076 742 L CA 2.259 57.166 54.840 0.112 0.000 0.749 742 L CB -0.639 41.444 42.059 0.041 0.000 0.893 742 L HN 0.472 nan 8.230 nan 0.000 0.432 743 E N 0.459 120.777 120.200 0.195 0.000 2.051 743 E HA -0.242 4.234 4.350 0.210 0.000 0.192 743 E C 1.915 178.674 176.600 0.265 0.000 0.991 743 E CA 1.465 58.087 56.400 0.368 0.000 0.799 743 E CB 0.079 30.006 29.700 0.377 0.000 0.748 743 E HN 0.445 nan 8.360 nan 0.000 0.449 744 N N 0.859 119.666 118.700 0.179 0.000 2.166 744 N HA -0.161 4.705 4.740 0.210 0.000 0.186 744 N C 1.957 177.561 175.510 0.157 0.000 1.019 744 N CA 1.621 54.755 53.050 0.140 0.000 0.856 744 N CB -0.294 38.252 38.487 0.099 0.000 0.993 744 N HN 0.546 nan 8.380 nan 0.000 0.426 745 I N -1.663 119.020 120.570 0.188 0.000 3.883 745 I HA 0.234 4.530 4.170 0.210 0.000 0.326 745 I C 0.253 176.585 176.117 0.359 0.000 1.283 745 I CA -0.343 61.094 61.300 0.230 0.000 1.161 745 I CB -0.116 37.986 38.000 0.169 0.000 1.012 745 I HN -0.257 nan 8.210 nan 0.000 0.421 746 E N 3.923 124.316 120.200 0.321 0.000 2.480 746 E HA 0.184 4.660 4.350 0.210 0.000 0.258 746 E C -2.171 174.543 176.600 0.191 0.000 0.984 746 E CA -1.547 55.006 56.400 0.255 0.000 0.930 746 E CB 0.238 30.130 29.700 0.321 0.000 0.936 746 E HN 0.226 nan 8.360 nan 0.000 0.466 747 P HA 0.022 nan 4.420 nan 0.000 0.269 747 P C -0.706 176.665 177.300 0.118 0.000 1.209 747 P CA 0.082 63.250 63.100 0.114 0.000 0.776 747 P CB 0.563 32.302 31.700 0.064 0.000 0.876 748 E N 1.305 121.576 120.200 0.118 0.000 2.392 748 E HA 0.154 4.630 4.350 0.210 0.000 0.256 748 E C 0.338 177.001 176.600 0.105 0.000 1.145 748 E CA -0.654 55.815 56.400 0.116 0.000 0.929 748 E CB 0.398 30.167 29.700 0.115 0.000 0.998 748 E HN 0.333 nan 8.360 nan 0.000 0.442 749 I N 1.714 122.339 120.570 0.093 0.000 2.815 749 I HA -0.042 4.254 4.170 0.210 0.000 0.291 749 I C 0.211 176.335 176.117 0.012 0.000 1.209 749 I CA 0.340 61.662 61.300 0.036 0.000 1.431 749 I CB -0.051 37.930 38.000 -0.032 0.000 1.351 749 I HN 0.168 nan 8.210 nan 0.000 0.585 750 V N 7.067 126.969 119.914 -0.019 0.000 2.547 750 V HA 0.297 4.543 4.120 0.210 0.000 0.299 750 V C -0.345 175.688 176.094 -0.103 0.000 1.040 750 V CA -0.607 61.709 62.300 0.027 0.000 0.913 750 V CB 1.620 33.481 31.823 0.064 0.000 0.992 750 V HN 0.402 nan 8.190 nan 0.000 0.449 751 Y N 1.601 121.923 120.300 0.038 0.000 2.320 751 Y HA 0.491 5.168 4.550 0.210 0.000 0.324 751 Y C 1.151 177.069 175.900 0.029 0.000 1.190 751 Y CA 0.134 58.248 58.100 0.023 0.000 1.215 751 Y CB 1.705 40.179 38.460 0.024 0.000 1.221 751 Y HN 0.679 nan 8.280 nan 0.000 0.486 752 A N 1.982 124.885 122.820 0.138 0.000 1.975 752 A HA 0.274 4.720 4.320 0.210 0.000 0.215 752 A C 1.740 179.407 177.584 0.138 0.000 1.170 752 A CA 0.892 52.993 52.037 0.107 0.000 0.656 752 A CB -0.954 18.083 19.000 0.062 0.000 0.821 752 A HN 1.454 nan 8.150 nan 0.000 0.449 753 G N -2.008 106.897 108.800 0.174 0.000 2.160 753 G HA2 -0.299 3.787 3.960 0.210 0.000 0.244 753 G HA3 -0.299 3.787 3.960 0.210 0.000 0.244 753 G C -0.010 174.964 174.900 0.123 0.000 1.022 753 G CA 0.197 45.369 45.100 0.121 0.000 0.741 753 G HN 1.040 nan 8.290 nan 0.000 0.508 754 Y N 1.479 121.799 120.300 0.033 0.000 2.526 754 Y HA 0.448 5.124 4.550 0.211 0.000 0.330 754 Y C 0.181 176.087 175.900 0.011 0.000 1.156 754 Y CA -0.471 57.639 58.100 0.017 0.000 1.419 754 Y CB 1.016 39.486 38.460 0.017 0.000 1.250 754 Y HN 0.185 nan 8.280 nan 0.000 0.540 755 D N 3.916 123.959 120.400 -0.596 0.000 2.441 755 D HA 0.118 4.884 4.640 0.210 0.000 0.231 755 D C 0.609 176.406 176.300 -0.838 0.000 1.073 755 D CA -0.038 53.649 54.000 -0.522 0.000 0.850 755 D CB 0.988 41.639 40.800 -0.247 0.000 1.062 755 D HN 0.623 nan 8.370 nan 0.000 0.524 756 S N 1.752 117.003 115.700 -0.748 0.000 2.500 756 S HA -0.182 4.414 4.470 0.210 0.000 0.239 756 S C 1.753 176.211 174.600 -0.237 0.000 0.989 756 S CA 0.971 58.868 58.200 -0.506 0.000 0.951 756 S CB -0.359 62.725 63.200 -0.193 0.000 0.759 756 S HN 0.393 nan 8.310 nan 0.000 0.523 757 S N 0.940 116.516 115.700 -0.207 0.000 2.481 757 S HA 0.111 4.707 4.470 0.210 0.000 0.231 757 S C 0.597 175.144 174.600 -0.089 0.000 0.996 757 S CA -0.164 57.967 58.200 -0.114 0.000 0.942 757 S CB -0.431 62.714 63.200 -0.092 0.000 0.768 757 S HN 0.499 nan 8.310 nan 0.000 0.520 758 K N 3.026 123.359 120.400 -0.111 0.000 2.218 758 K HA 0.339 4.785 4.320 0.210 0.000 0.276 758 K C -2.583 174.010 176.600 -0.013 0.000 1.022 758 K CA -2.153 54.102 56.287 -0.052 0.000 0.946 758 K CB 0.355 32.830 32.500 -0.043 0.000 1.000 758 K HN 0.235 nan 8.250 nan 0.000 0.468 759 P HA -0.048 nan 4.420 nan 0.000 0.266 759 P C -0.814 176.508 177.300 0.035 0.000 1.195 759 P CA 0.053 63.161 63.100 0.013 0.000 0.768 759 P CB 0.478 32.182 31.700 0.007 0.000 0.838 760 D N 1.927 122.348 120.400 0.034 0.000 2.619 760 D HA 0.104 4.870 4.640 0.210 0.000 0.224 760 D C 0.656 176.961 176.300 0.008 0.000 1.133 760 D CA 0.377 54.395 54.000 0.030 0.000 1.017 760 D CB -0.213 40.588 40.800 0.001 0.000 1.077 760 D HN 0.366 nan 8.370 nan 0.000 0.503 761 T N -3.552 111.017 114.554 0.024 0.000 2.950 761 T HA 0.592 5.068 4.350 0.210 0.000 0.288 761 T C 1.493 176.219 174.700 0.043 0.000 1.035 761 T CA -0.737 61.380 62.100 0.028 0.000 1.028 761 T CB 2.156 71.041 68.868 0.029 0.000 1.109 761 T HN -0.013 nan 8.240 nan 0.000 0.514 762 A N 1.053 123.910 122.820 0.061 0.000 1.892 762 A HA -0.186 4.260 4.320 0.210 0.000 0.218 762 A C 2.222 179.855 177.584 0.081 0.000 1.188 762 A CA 2.179 54.270 52.037 0.091 0.000 0.631 762 A CB -1.263 17.815 19.000 0.130 0.000 0.822 762 A HN 1.056 nan 8.150 nan 0.000 0.447 763 E N -0.359 119.880 120.200 0.064 0.000 2.097 763 E HA -0.261 4.215 4.350 0.210 0.000 0.196 763 E C 1.578 178.199 176.600 0.035 0.000 1.000 763 E CA 1.520 57.948 56.400 0.047 0.000 0.804 763 E CB -0.486 29.235 29.700 0.036 0.000 0.740 763 E HN 0.597 nan 8.360 nan 0.000 0.454 764 N N 0.832 119.557 118.700 0.041 0.000 2.173 764 N HA -0.025 4.841 4.740 0.210 0.000 0.184 764 N C 2.154 177.701 175.510 0.062 0.000 1.025 764 N CA 0.937 54.015 53.050 0.046 0.000 0.852 764 N CB -0.198 38.322 38.487 0.055 0.000 0.998 764 N HN 0.226 nan 8.380 nan 0.000 0.427 765 L N 1.035 122.299 121.223 0.069 0.000 2.017 765 L HA -0.089 4.376 4.340 0.210 0.000 0.208 765 L C 2.317 179.210 176.870 0.038 0.000 1.073 765 L CA 0.870 55.756 54.840 0.076 0.000 0.745 765 L CB -0.455 41.645 42.059 0.068 0.000 0.894 765 L HN 0.093 nan 8.230 nan 0.000 0.432 766 L N -1.178 120.068 121.223 0.038 0.000 2.056 766 L HA -0.180 4.286 4.340 0.210 0.000 0.207 766 L C 2.699 179.521 176.870 -0.081 0.000 1.078 766 L CA 0.996 55.838 54.840 0.003 0.000 0.749 766 L CB -0.506 41.598 42.059 0.075 0.000 0.901 766 L HN 0.186 nan 8.230 nan 0.000 0.433 767 S N -0.818 114.840 115.700 -0.069 0.000 2.382 767 S HA -0.170 4.426 4.470 0.210 0.000 0.228 767 S C 2.015 176.576 174.600 -0.065 0.000 1.027 767 S CA 1.791 59.930 58.200 -0.103 0.000 0.991 767 S CB -0.266 62.905 63.200 -0.048 0.000 0.823 767 S HN 0.440 nan 8.310 nan 0.000 0.469 768 T N 2.848 117.390 114.554 -0.018 0.000 2.777 768 T HA 0.068 4.544 4.350 0.210 0.000 0.266 768 T C 1.758 176.427 174.700 -0.051 0.000 1.040 768 T CA 0.869 62.974 62.100 0.008 0.000 1.141 768 T CB -0.399 68.523 68.868 0.089 0.000 0.868 768 T HN 0.248 nan 8.240 nan 0.000 0.444 769 L N 1.200 122.349 121.223 -0.123 0.000 2.042 769 L HA -0.145 4.320 4.340 0.210 0.000 0.210 769 L C 2.588 179.413 176.870 -0.075 0.000 1.076 769 L CA 1.051 55.775 54.840 -0.193 0.000 0.749 769 L CB -0.651 41.223 42.059 -0.309 0.000 0.893 769 L HN 0.228 nan 8.230 nan 0.000 0.432 770 N N 0.338 118.987 118.700 -0.086 0.000 2.120 770 N HA -0.188 4.678 4.740 0.210 0.000 0.188 770 N C 2.176 177.693 175.510 0.012 0.000 1.024 770 N CA 1.847 54.865 53.050 -0.054 0.000 0.852 770 N CB -0.413 37.908 38.487 -0.277 0.000 1.003 770 N HN 0.333 nan 8.380 nan 0.000 0.424 771 R N 1.226 121.724 120.500 -0.004 0.000 2.081 771 R HA -0.018 4.448 4.340 0.210 0.000 0.235 771 R C 2.276 178.606 176.300 0.051 0.000 1.131 771 R CA 1.466 57.584 56.100 0.032 0.000 0.960 771 R CB -1.539 28.779 30.300 0.029 0.000 0.856 771 R HN 0.258 nan 8.270 nan 0.000 0.436 772 L N 0.283 121.530 121.223 0.039 0.000 2.012 772 L HA -0.001 4.465 4.340 0.210 0.000 0.210 772 L C 2.787 179.709 176.870 0.087 0.000 1.073 772 L CA 2.378 57.250 54.840 0.054 0.000 0.748 772 L CB -0.875 41.197 42.059 0.022 0.000 0.891 772 L HN 0.450 nan 8.230 nan 0.000 0.431 773 A N -0.391 122.494 122.820 0.108 0.000 1.883 773 A HA -0.125 4.320 4.320 0.210 0.000 0.217 773 A C 2.376 180.051 177.584 0.151 0.000 1.186 773 A CA 1.775 53.919 52.037 0.177 0.000 0.624 773 A CB -1.710 17.451 19.000 0.268 0.000 0.822 773 A HN 0.562 nan 8.150 nan 0.000 0.444 774 G N -0.295 108.571 108.800 0.111 0.000 2.446 774 G HA2 -0.268 3.818 3.960 0.210 0.000 0.217 774 G HA3 -0.268 3.818 3.960 0.210 0.000 0.217 774 G C 1.670 176.620 174.900 0.083 0.000 1.168 774 G CA 1.186 46.335 45.100 0.082 0.000 0.771 774 G HN 0.609 nan 8.290 nan 0.000 0.551 775 K N 0.017 120.469 120.400 0.086 0.000 2.097 775 K HA -0.053 4.393 4.320 0.210 0.000 0.205 775 K C 2.707 179.363 176.600 0.093 0.000 1.050 775 K CA 1.157 57.496 56.287 0.087 0.000 0.938 775 K CB -0.152 32.401 32.500 0.089 0.000 0.718 775 K HN 0.369 nan 8.250 nan 0.000 0.442 776 Q N -0.079 119.782 119.800 0.101 0.000 2.079 776 Q HA -0.049 4.417 4.340 0.210 0.000 0.200 776 Q C 2.099 178.163 176.000 0.106 0.000 0.974 776 Q CA 1.050 56.913 55.803 0.100 0.000 0.840 776 Q CB 0.032 28.836 28.738 0.111 0.000 0.898 776 Q HN 0.235 nan 8.270 nan 0.000 0.430 777 M N 0.077 119.751 119.600 0.123 0.000 2.213 777 M HA -0.109 4.497 4.480 0.210 0.000 0.263 777 M C 2.058 178.423 176.300 0.107 0.000 1.062 777 M CA 1.249 56.624 55.300 0.124 0.000 1.105 777 M CB -0.640 32.023 32.600 0.105 0.000 1.385 777 M HN 0.262 nan 8.290 nan 0.000 0.417 778 I N 0.024 120.650 120.570 0.094 0.000 2.286 778 I HA -0.302 3.994 4.170 0.210 0.000 0.248 778 I C 2.387 178.569 176.117 0.109 0.000 1.115 778 I CA 1.030 62.385 61.300 0.091 0.000 1.392 778 I CB -0.249 37.800 38.000 0.080 0.000 1.065 778 I HN 0.317 nan 8.210 nan 0.000 0.418 779 Q N -0.102 119.764 119.800 0.110 0.000 2.187 779 Q HA -0.040 4.426 4.340 0.210 0.000 0.199 779 Q C 2.458 178.551 176.000 0.156 0.000 0.957 779 Q CA 0.992 56.869 55.803 0.122 0.000 0.857 779 Q CB -0.477 28.320 28.738 0.100 0.000 0.929 779 Q HN 0.359 nan 8.270 nan 0.000 0.453 780 V N 0.492 120.488 119.914 0.135 0.000 2.343 780 V HA -0.198 4.047 4.120 0.210 0.000 0.247 780 V C 2.391 178.671 176.094 0.309 0.000 1.051 780 V CA 1.319 63.728 62.300 0.182 0.000 1.036 780 V CB -0.495 31.404 31.823 0.126 0.000 0.654 780 V HN 0.095 nan 8.190 nan 0.000 0.451 781 V N -0.356 119.688 119.914 0.218 0.000 2.407 781 V HA -0.261 3.985 4.120 0.210 0.000 0.248 781 V C 2.384 178.595 176.094 0.194 0.000 1.055 781 V CA 1.936 64.356 62.300 0.200 0.000 1.049 781 V CB -0.677 31.233 31.823 0.146 0.000 0.662 781 V HN 0.551 nan 8.190 nan 0.000 0.455 782 K N -1.194 119.320 120.400 0.189 0.000 2.097 782 K HA -0.228 4.217 4.320 0.210 0.000 0.205 782 K C 1.952 178.672 176.600 0.201 0.000 1.050 782 K CA 1.856 58.243 56.287 0.167 0.000 0.938 782 K CB -0.302 32.288 32.500 0.151 0.000 0.718 782 K HN 0.639 nan 8.250 nan 0.000 0.442 783 W N 1.690 123.010 121.300 0.034 0.000 2.355 783 W HA -0.201 4.586 4.660 0.211 0.000 0.309 783 W C 2.054 178.561 176.519 -0.020 0.000 1.206 783 W CA 1.985 59.334 57.345 0.007 0.000 1.284 783 W CB -0.315 29.139 29.460 -0.009 0.000 1.145 783 W HN 0.036 nan 8.180 nan 0.000 0.502 784 A N 0.349 123.176 122.820 0.011 0.000 2.015 784 A HA -0.181 4.265 4.320 0.210 0.000 0.219 784 A C 2.012 179.557 177.584 -0.065 0.000 1.163 784 A CA 1.794 53.630 52.037 -0.335 0.000 0.646 784 A CB -0.845 18.086 19.000 -0.115 0.000 0.806 784 A HN 0.415 nan 8.150 nan 0.000 0.448 785 K N -0.073 120.355 120.400 0.046 0.000 2.147 785 K HA -0.094 4.352 4.320 0.210 0.000 0.205 785 K C 1.241 177.855 176.600 0.023 0.000 1.049 785 K CA 1.680 58.015 56.287 0.079 0.000 0.936 785 K CB -0.110 32.438 32.500 0.080 0.000 0.722 785 K HN 0.480 nan 8.250 nan 0.000 0.446 786 V N -0.392 119.493 119.914 -0.048 0.000 3.376 786 V HA 0.221 4.467 4.120 0.210 0.000 0.313 786 V C 0.042 176.045 176.094 -0.152 0.000 1.393 786 V CA -0.669 61.595 62.300 -0.061 0.000 1.125 786 V CB -0.084 31.727 31.823 -0.020 0.000 1.037 786 V HN 0.025 nan 8.190 nan 0.000 0.440 787 L N 3.219 124.268 121.223 -0.291 0.000 2.433 787 L HA 0.550 5.016 4.340 0.210 0.000 0.275 787 L C -2.364 174.432 176.870 -0.124 0.000 1.128 787 L CA -1.764 52.828 54.840 -0.413 0.000 0.875 787 L CB 0.222 41.779 42.059 -0.836 0.000 1.171 787 L HN 0.080 nan 8.230 nan 0.000 0.463 788 P HA 0.155 nan 4.420 nan 0.000 0.260 788 P C 0.726 178.108 177.300 0.136 0.000 1.172 788 P CA 1.237 64.368 63.100 0.053 0.000 0.760 788 P CB 0.531 32.266 31.700 0.058 0.000 0.773 789 G N 2.575 111.434 108.800 0.098 0.000 2.284 789 G HA2 -0.386 3.700 3.960 0.210 0.000 0.247 789 G HA3 -0.386 3.700 3.960 0.210 0.000 0.247 789 G C 0.938 175.928 174.900 0.150 0.000 1.012 789 G CA 0.167 45.340 45.100 0.120 0.000 0.618 789 G HN 0.478 nan 8.290 nan 0.000 0.521 790 F N 2.568 122.495 119.950 -0.040 0.000 2.234 790 F HA 0.217 4.869 4.527 0.210 0.000 0.299 790 F C 2.811 178.591 175.800 -0.033 0.000 1.087 790 F CA 2.826 60.789 58.000 -0.060 0.000 1.340 790 F CB -0.342 38.573 39.000 -0.142 0.000 1.031 790 F HN 0.418 nan 8.300 nan 0.000 0.500 791 K N 0.347 120.758 120.400 0.019 0.000 2.439 791 K HA 0.008 4.454 4.320 0.210 0.000 0.197 791 K C 1.556 178.115 176.600 -0.069 0.000 1.041 791 K CA 1.180 57.432 56.287 -0.058 0.000 0.970 791 K CB -2.361 30.133 32.500 -0.009 0.000 0.773 791 K HN 0.573 nan 8.250 nan 0.000 0.479 792 N N 0.596 119.270 118.700 -0.043 0.000 2.494 792 N HA 0.221 5.087 4.740 0.210 0.000 0.182 792 N C 0.841 176.316 175.510 -0.059 0.000 1.076 792 N CA 0.671 53.700 53.050 -0.035 0.000 0.908 792 N CB -0.342 38.141 38.487 -0.007 0.000 0.967 792 N HN 0.500 nan 8.380 nan 0.000 0.449 793 L N 0.150 121.302 121.223 -0.119 0.000 2.379 793 L HA 0.416 4.882 4.340 0.210 0.000 0.269 793 L C -2.274 174.507 176.870 -0.148 0.000 1.084 793 L CA -1.966 52.796 54.840 -0.129 0.000 0.802 793 L CB 1.358 43.304 42.059 -0.188 0.000 1.175 793 L HN 0.029 nan 8.230 nan 0.000 0.448 794 P HA -0.096 nan 4.420 nan 0.000 0.266 794 P C 0.493 177.720 177.300 -0.121 0.000 1.193 794 P CA -0.123 62.925 63.100 -0.087 0.000 0.770 794 P CB 0.566 32.230 31.700 -0.060 0.000 0.836 795 L N 4.102 125.268 121.223 -0.094 0.000 2.079 795 L HA -0.236 4.230 4.340 0.210 0.000 0.210 795 L C 2.468 179.295 176.870 -0.071 0.000 1.081 795 L CA 2.729 57.514 54.840 -0.091 0.000 0.752 795 L CB -1.583 40.445 42.059 -0.052 0.000 0.896 795 L HN 0.474 nan 8.230 nan 0.000 0.433 796 E N -0.882 119.288 120.200 -0.050 0.000 2.153 796 E HA -0.255 4.220 4.350 0.210 0.000 0.194 796 E C 1.848 178.430 176.600 -0.030 0.000 0.988 796 E CA 1.600 57.984 56.400 -0.027 0.000 0.811 796 E CB -0.927 28.761 29.700 -0.021 0.000 0.746 796 E HN 0.670 nan 8.360 nan 0.000 0.466 797 D N -0.148 120.213 120.400 -0.066 0.000 2.183 797 D HA -0.071 4.695 4.640 0.210 0.000 0.203 797 D C 2.174 178.430 176.300 -0.073 0.000 0.969 797 D CA 1.083 55.041 54.000 -0.070 0.000 0.842 797 D CB -0.217 40.532 40.800 -0.085 0.000 0.957 797 D HN 0.582 nan 8.370 nan 0.000 0.484 798 Q N 0.076 119.754 119.800 -0.203 0.000 2.050 798 Q HA -0.062 4.404 4.340 0.210 0.000 0.202 798 Q C 2.384 178.445 176.000 0.102 0.000 0.980 798 Q CA 0.805 56.411 55.803 -0.328 0.000 0.840 798 Q CB 0.017 28.439 28.738 -0.526 0.000 0.898 798 Q HN 0.326 nan 8.270 nan 0.000 0.424 799 I N 0.165 120.771 120.570 0.061 0.000 2.226 799 I HA -0.268 4.028 4.170 0.210 0.000 0.245 799 I C 2.219 178.432 176.117 0.160 0.000 1.100 799 I CA 1.114 62.482 61.300 0.114 0.000 1.374 799 I CB -0.330 37.707 38.000 0.062 0.000 1.057 799 I HN 0.211 nan 8.210 nan 0.000 0.413 800 T N 1.270 115.912 114.554 0.147 0.000 2.746 800 T HA -0.118 4.358 4.350 0.210 0.000 0.267 800 T C 1.934 176.834 174.700 0.333 0.000 1.039 800 T CA 1.290 63.529 62.100 0.232 0.000 1.142 800 T CB -0.269 68.671 68.868 0.120 0.000 0.866 800 T HN 0.231 nan 8.240 nan 0.000 0.444 801 L N 0.254 121.634 121.223 0.262 0.000 2.093 801 L HA -0.014 4.452 4.340 0.210 0.000 0.208 801 L C 2.399 179.475 176.870 0.344 0.000 1.085 801 L CA 1.050 56.072 54.840 0.305 0.000 0.755 801 L CB -0.542 41.751 42.059 0.390 0.000 0.904 801 L HN 0.284 nan 8.230 nan 0.000 0.435 802 I N -0.577 120.200 120.570 0.345 0.000 2.202 802 I HA -0.300 3.995 4.170 0.210 0.000 0.242 802 I C 2.553 178.850 176.117 0.300 0.000 1.091 802 I CA 1.349 62.827 61.300 0.297 0.000 1.368 802 I CB -0.303 37.857 38.000 0.267 0.000 1.058 802 I HN 0.343 nan 8.210 nan 0.000 0.410 803 Q N -0.288 119.667 119.800 0.259 0.000 2.124 803 Q HA -0.206 4.260 4.340 0.210 0.000 0.202 803 Q C 2.032 178.201 176.000 0.283 0.000 0.977 803 Q CA 1.645 57.559 55.803 0.185 0.000 0.850 803 Q CB -0.128 28.649 28.738 0.065 0.000 0.901 803 Q HN 0.514 nan 8.270 nan 0.000 0.429 804 Y N -0.218 120.218 120.300 0.227 0.000 2.420 804 Y HA -0.075 4.601 4.550 0.211 0.000 0.292 804 Y C 2.465 178.493 175.900 0.214 0.000 1.119 804 Y CA 1.165 59.395 58.100 0.217 0.000 1.229 804 Y CB 0.270 38.806 38.460 0.126 0.000 1.026 804 Y HN 0.129 nan 8.280 nan 0.000 0.554 805 S N -0.196 115.716 115.700 0.353 0.000 2.556 805 S HA -0.068 4.528 4.470 0.210 0.000 0.216 805 S C 1.730 176.411 174.600 0.136 0.000 0.970 805 S CA -0.207 58.108 58.200 0.191 0.000 0.912 805 S CB -0.935 62.358 63.200 0.153 0.000 0.790 805 S HN 0.639 nan 8.310 nan 0.000 0.504 806 W N 1.756 123.103 121.300 0.079 0.000 2.318 806 W HA -0.215 4.571 4.660 0.210 0.000 0.313 806 W C 1.582 178.126 176.519 0.042 0.000 1.221 806 W CA 1.347 58.726 57.345 0.058 0.000 1.266 806 W CB -1.212 28.286 29.460 0.064 0.000 1.150 806 W HN 0.423 nan 8.180 nan 0.000 0.496 807 M N 2.267 121.200 119.600 -1.111 0.000 2.175 807 M HA -0.137 4.469 4.480 0.210 0.000 0.264 807 M C 2.299 178.357 176.300 -0.404 0.000 1.063 807 M CA 2.567 57.273 55.300 -0.989 0.000 1.119 807 M CB -0.734 31.223 32.600 -1.071 0.000 1.377 807 M HN -0.043 nan 8.290 nan 0.000 0.415 808 S N 0.420 115.957 115.700 -0.273 0.000 2.356 808 S HA -0.097 4.499 4.470 0.210 0.000 0.223 808 S C 1.841 176.379 174.600 -0.103 0.000 1.032 808 S CA 1.569 59.666 58.200 -0.172 0.000 1.005 808 S CB -0.635 62.457 63.200 -0.180 0.000 0.867 808 S HN 0.538 nan 8.310 nan 0.000 0.449 809 L N 1.104 122.274 121.223 -0.087 0.000 2.012 809 L HA -0.120 4.346 4.340 0.210 0.000 0.210 809 L C 2.307 179.189 176.870 0.021 0.000 1.073 809 L CA 1.231 56.042 54.840 -0.048 0.000 0.748 809 L CB -0.716 41.309 42.059 -0.058 0.000 0.891 809 L HN 0.294 nan 8.230 nan 0.000 0.431 810 L N -0.452 120.772 121.223 0.003 0.000 2.109 810 L HA -0.129 4.336 4.340 0.210 0.000 0.207 810 L C 2.874 179.762 176.870 0.030 0.000 1.086 810 L CA 1.394 56.256 54.840 0.037 0.000 0.760 810 L CB -0.610 41.489 42.059 0.068 0.000 0.910 810 L HN 0.392 nan 8.230 nan 0.000 0.437 811 S N -0.421 115.271 115.700 -0.013 0.000 2.406 811 S HA -0.172 4.424 4.470 0.210 0.000 0.228 811 S C 1.919 176.568 174.600 0.081 0.000 1.020 811 S CA 0.546 58.736 58.200 -0.018 0.000 0.965 811 S CB -0.717 62.443 63.200 -0.066 0.000 0.798 811 S HN 0.308 nan 8.310 nan 0.000 0.488 812 F N 2.992 122.935 119.950 -0.011 0.000 2.146 812 F HA 0.177 4.828 4.527 0.206 0.000 0.298 812 F C 2.573 178.538 175.800 0.275 0.000 1.096 812 F CA 0.605 58.676 58.000 0.118 0.000 1.275 812 F CB -0.862 38.201 39.000 0.104 0.000 1.008 812 F HN 0.282 nan 8.300 nan 0.000 0.480 813 A N 0.074 123.107 122.820 0.354 0.000 1.933 813 A HA -0.157 4.289 4.320 0.210 0.000 0.218 813 A C 2.101 179.790 177.584 0.175 0.000 1.175 813 A CA 1.617 53.852 52.037 0.331 0.000 0.628 813 A CB -1.223 17.914 19.000 0.228 0.000 0.814 813 A HN 0.476 nan 8.150 nan 0.000 0.444 814 L N 0.029 121.276 121.223 0.039 0.000 2.012 814 L HA -0.131 4.335 4.340 0.210 0.000 0.210 814 L C 2.418 179.197 176.870 -0.152 0.000 1.073 814 L CA 2.740 57.507 54.840 -0.122 0.000 0.748 814 L CB -0.741 41.142 42.059 -0.295 0.000 0.891 814 L HN 0.260 nan 8.230 nan 0.000 0.431 815 S N -0.898 114.693 115.700 -0.182 0.000 2.382 815 S HA -0.212 4.384 4.470 0.210 0.000 0.228 815 S C 1.548 176.048 174.600 -0.166 0.000 1.027 815 S CA 1.247 59.238 58.200 -0.350 0.000 0.991 815 S CB -0.679 62.093 63.200 -0.712 0.000 0.823 815 S HN 0.714 nan 8.310 nan 0.000 0.469 816 W N 2.786 124.031 121.300 -0.092 0.000 2.355 816 W HA -0.122 4.663 4.660 0.207 0.000 0.309 816 W C 2.010 178.491 176.519 -0.064 0.000 1.206 816 W CA 1.172 58.479 57.345 -0.063 0.000 1.284 816 W CB -0.342 28.702 29.460 -0.693 0.000 1.145 816 W HN 0.252 nan 8.180 nan 0.000 0.502 817 R N 0.261 120.723 120.500 -0.062 0.000 2.096 817 R HA -0.134 4.332 4.340 0.210 0.000 0.235 817 R C 2.465 178.657 176.300 -0.179 0.000 1.127 817 R CA 1.980 58.035 56.100 -0.075 0.000 0.968 817 R CB -0.677 29.713 30.300 0.150 0.000 0.861 817 R HN 0.065 nan 8.270 nan 0.000 0.440 818 S N 0.319 115.951 115.700 -0.114 0.000 2.368 818 S HA -0.184 4.412 4.470 0.210 0.000 0.225 818 S C 1.595 176.114 174.600 -0.135 0.000 1.030 818 S CA 1.216 59.371 58.200 -0.076 0.000 0.999 818 S CB -0.412 62.738 63.200 -0.083 0.000 0.844 818 S HN 0.391 nan 8.310 nan 0.000 0.459 819 Y N 2.914 123.006 120.300 -0.347 0.000 2.145 819 Y HA -0.182 4.494 4.550 0.209 0.000 0.286 819 Y C 2.526 178.120 175.900 -0.511 0.000 1.145 819 Y CA 1.952 59.825 58.100 -0.379 0.000 1.148 819 Y CB -0.995 37.278 38.460 -0.312 0.000 0.981 819 Y HN 0.197 nan 8.280 nan 0.000 0.507 820 K N -0.353 119.474 120.400 -0.954 0.000 2.062 820 K HA -0.072 4.374 4.320 0.210 0.000 0.205 820 K C 1.961 178.033 176.600 -0.881 0.000 1.051 820 K CA 1.793 57.405 56.287 -1.124 0.000 0.941 820 K CB -1.238 30.493 32.500 -1.281 0.000 0.719 820 K HN 0.729 nan 8.250 nan 0.000 0.440 821 H N -0.423 118.282 119.070 -0.608 0.000 2.547 821 H HA 0.031 4.712 4.556 0.209 0.000 0.272 821 H C 1.325 176.469 175.328 -0.307 0.000 0.971 821 H CA 1.730 57.443 56.048 -0.558 0.000 1.245 821 H CB 0.804 29.890 29.762 -1.125 0.000 1.440 821 H HN 0.638 nan 8.280 nan 0.000 0.540 822 T N -3.304 111.173 114.554 -0.129 0.000 3.144 822 T HA 0.097 4.572 4.350 0.210 0.000 0.290 822 T C 0.192 174.847 174.700 -0.076 0.000 0.966 822 T CA -0.283 61.825 62.100 0.014 0.000 0.907 822 T CB -0.329 68.677 68.868 0.231 0.000 1.152 822 T HN 0.279 nan 8.240 nan 0.000 0.532 823 N N 1.508 120.109 118.700 -0.164 0.000 2.725 823 N HA -0.204 4.662 4.740 0.210 0.000 0.249 823 N C -0.182 175.282 175.510 -0.077 0.000 1.103 823 N CA 0.298 53.266 53.050 -0.136 0.000 0.707 823 N CB -1.657 36.762 38.487 -0.114 0.000 1.043 823 N HN 0.454 nan 8.380 nan 0.000 0.553 824 S N -1.851 113.811 115.700 -0.064 0.000 3.698 824 S HA -0.268 4.328 4.470 0.210 0.000 0.338 824 S C 0.979 175.556 174.600 -0.038 0.000 1.089 824 S CA 1.218 59.387 58.200 -0.052 0.000 0.991 824 S CB -0.890 62.258 63.200 -0.087 0.000 0.909 824 S HN 0.614 nan 8.310 nan 0.000 0.485 825 Q N -1.419 118.271 119.800 -0.183 0.000 2.373 825 Q HA 0.295 4.760 4.340 0.210 0.000 0.210 825 Q C 0.055 175.547 176.000 -0.847 0.000 0.913 825 Q CA 0.780 56.276 55.803 -0.511 0.000 0.911 825 Q CB 0.420 28.698 28.738 -0.765 0.000 1.040 825 Q HN 0.622 nan 8.270 nan 0.000 0.521 826 F N -0.770 119.195 119.950 0.025 0.000 2.675 826 F HA 0.420 5.071 4.527 0.206 0.000 0.324 826 F C -0.670 175.127 175.800 -0.006 0.000 1.106 826 F CA -1.116 56.882 58.000 -0.004 0.000 0.970 826 F CB 1.011 40.040 39.000 0.050 0.000 1.385 826 F HN -0.267 nan 8.300 nan 0.000 0.489 827 L N 1.699 123.034 121.223 0.186 0.000 2.264 827 L HA 0.261 4.727 4.340 0.210 0.000 0.287 827 L C -1.164 175.655 176.870 -0.085 0.000 1.039 827 L CA -0.598 54.191 54.840 -0.086 0.000 0.829 827 L CB 0.557 42.472 42.059 -0.241 0.000 1.211 827 L HN 0.544 nan 8.230 nan 0.000 0.427 828 Y N 3.695 123.868 120.300 -0.212 0.000 2.636 828 Y HA 0.130 4.805 4.550 0.209 0.000 0.334 828 Y C 0.789 176.540 175.900 -0.247 0.000 1.286 828 Y CA -0.092 57.917 58.100 -0.152 0.000 1.688 828 Y CB -0.073 38.332 38.460 -0.092 0.000 1.662 828 Y HN 0.496 nan 8.280 nan 0.000 0.465 829 F N 2.502 122.301 119.950 -0.251 0.000 2.134 829 F HA 0.013 4.662 4.527 0.203 0.000 0.299 829 F C 1.472 177.109 175.800 -0.271 0.000 1.097 829 F CA 1.316 59.156 58.000 -0.266 0.000 1.264 829 F CB -0.076 38.688 39.000 -0.394 0.000 1.001 829 F HN 0.438 nan 8.300 nan 0.000 0.479 830 A N -1.942 120.696 122.820 -0.304 0.000 2.601 830 A HA 0.476 4.922 4.320 0.210 0.000 0.291 830 A C -2.152 174.952 177.584 -0.800 0.000 1.075 830 A CA -1.022 50.758 52.037 -0.428 0.000 0.671 830 A CB 0.232 19.091 19.000 -0.234 0.000 1.277 830 A HN -0.168 nan 8.150 nan 0.000 0.417 831 P HA -0.122 nan 4.420 nan 0.000 0.218 831 P C 0.362 177.494 177.300 -0.279 0.000 1.148 831 P CA 1.868 64.651 63.100 -0.528 0.000 0.822 831 P CB 0.090 31.595 31.700 -0.324 0.000 0.784 832 D N -1.605 118.711 120.400 -0.142 0.000 2.358 832 D HA 0.117 4.883 4.640 0.210 0.000 0.224 832 D C 0.012 176.312 176.300 -0.001 0.000 1.123 832 D CA -0.101 53.923 54.000 0.041 0.000 0.833 832 D CB -0.227 40.707 40.800 0.224 0.000 0.946 832 D HN 0.087 nan 8.370 nan 0.000 0.505 833 L N 0.630 121.754 121.223 -0.166 0.000 2.628 833 L HA 0.286 4.752 4.340 0.210 0.000 0.258 833 L C -1.868 174.923 176.870 -0.130 0.000 1.027 833 L CA -0.614 54.117 54.840 -0.181 0.000 0.910 833 L CB 1.659 43.613 42.059 -0.175 0.000 1.157 833 L HN -0.181 nan 8.230 nan 0.000 0.452 834 V N 4.446 124.310 119.914 -0.084 0.000 2.409 834 V HA 0.488 4.733 4.120 0.210 0.000 0.291 834 V C -0.312 175.901 176.094 0.199 0.000 1.020 834 V CA -0.454 61.842 62.300 -0.008 0.000 0.848 834 V CB 1.427 33.172 31.823 -0.131 0.000 0.990 834 V HN 0.384 nan 8.190 nan 0.000 0.430 835 F N 5.437 125.417 119.950 0.050 0.000 2.420 835 F HA 0.458 5.104 4.527 0.198 0.000 0.352 835 F C 0.727 176.582 175.800 0.092 0.000 1.108 835 F CA -1.084 56.950 58.000 0.058 0.000 1.162 835 F CB 1.124 40.242 39.000 0.197 0.000 1.118 835 F HN 0.700 nan 8.300 nan 0.000 0.510 836 N N 1.837 120.620 118.700 0.139 0.000 2.604 836 N HA 0.183 5.049 4.740 0.210 0.000 0.297 836 N C 0.696 176.267 175.510 0.102 0.000 1.266 836 N CA -0.550 52.634 53.050 0.224 0.000 0.961 836 N CB 0.337 38.898 38.487 0.123 0.000 1.166 836 N HN 0.355 nan 8.380 nan 0.000 0.601 837 E N 0.074 120.336 120.200 0.103 0.000 2.097 837 E HA -0.264 4.212 4.350 0.210 0.000 0.196 837 E C 1.242 177.867 176.600 0.042 0.000 1.000 837 E CA 1.270 57.706 56.400 0.060 0.000 0.804 837 E CB -0.134 29.638 29.700 0.120 0.000 0.740 837 E HN 0.804 nan 8.360 nan 0.000 0.454 838 E N 0.798 121.039 120.200 0.070 0.000 2.058 838 E HA -0.195 4.281 4.350 0.210 0.000 0.194 838 E C 1.947 178.508 176.600 -0.066 0.000 0.997 838 E CA 1.128 57.568 56.400 0.066 0.000 0.801 838 E CB 0.179 29.883 29.700 0.006 0.000 0.746 838 E HN -0.003 nan 8.360 nan 0.000 0.450 839 K N -0.020 120.227 120.400 -0.255 0.000 2.097 839 K HA -0.126 4.320 4.320 0.210 0.000 0.206 839 K C 2.196 178.438 176.600 -0.597 0.000 1.049 839 K CA 1.272 57.176 56.287 -0.639 0.000 0.933 839 K CB -0.234 31.543 32.500 -1.205 0.000 0.717 839 K HN 0.337 nan 8.250 nan 0.000 0.442 840 M N -0.004 119.451 119.600 -0.242 0.000 2.108 840 M HA -0.178 4.428 4.480 0.210 0.000 0.261 840 M C 2.087 178.451 176.300 0.107 0.000 1.066 840 M CA 1.471 56.800 55.300 0.049 0.000 1.107 840 M CB -0.477 32.163 32.600 0.066 0.000 1.356 840 M HN 0.192 nan 8.290 nan 0.000 0.406 841 H N 0.286 119.448 119.070 0.153 0.000 2.321 841 H HA -0.119 4.557 4.556 0.200 0.000 0.300 841 H C 2.037 177.371 175.328 0.009 0.000 1.087 841 H CA 1.516 57.585 56.048 0.035 0.000 1.319 841 H CB -0.535 29.163 29.762 -0.106 0.000 1.379 841 H HN 0.544 nan 8.280 nan 0.000 0.501 842 Q N 0.489 120.334 119.800 0.074 0.000 2.226 842 Q HA -0.093 4.373 4.340 0.210 0.000 0.204 842 Q C 2.355 178.372 176.000 0.027 0.000 0.975 842 Q CA 1.448 57.260 55.803 0.014 0.000 0.866 842 Q CB -0.021 28.679 28.738 -0.063 0.000 0.915 842 Q HN 0.419 nan 8.270 nan 0.000 0.440 843 S N -0.154 115.561 115.700 0.026 0.000 2.515 843 S HA 0.099 4.695 4.470 0.210 0.000 0.231 843 S C 1.392 176.088 174.600 0.160 0.000 0.987 843 S CA 0.440 58.699 58.200 0.099 0.000 0.936 843 S CB -0.010 63.306 63.200 0.193 0.000 0.766 843 S HN 0.421 nan 8.310 nan 0.000 0.528 844 A N 0.898 123.820 122.820 0.170 0.000 2.899 844 A HA -0.195 4.251 4.320 0.210 0.000 0.257 844 A C 0.746 178.478 177.584 0.246 0.000 1.335 844 A CA 1.411 53.588 52.037 0.235 0.000 0.924 844 A CB -2.706 16.463 19.000 0.282 0.000 1.105 844 A HN 1.260 nan 8.150 nan 0.000 0.765 845 M N -3.621 116.020 119.600 0.068 0.000 3.189 845 M HA 0.515 5.120 4.480 0.210 0.000 0.365 845 M C 0.446 176.708 176.300 -0.062 0.000 1.447 845 M CA -0.279 54.883 55.300 -0.231 0.000 0.739 845 M CB -0.121 32.023 32.600 -0.761 0.000 1.411 845 M HN 0.339 nan 8.290 nan 0.000 0.494 846 Y N 1.922 122.199 120.300 -0.037 0.000 2.097 846 Y HA -0.233 4.424 4.550 0.179 0.000 0.282 846 Y C 2.427 178.296 175.900 -0.051 0.000 1.152 846 Y CA 3.249 61.319 58.100 -0.049 0.000 1.136 846 Y CB -0.000 38.450 38.460 -0.015 0.000 0.975 846 Y HN 0.622 nan 8.280 nan 0.000 0.498 847 E N 0.651 120.847 120.200 -0.008 0.000 2.153 847 E HA -0.162 4.314 4.350 0.210 0.000 0.194 847 E C 1.996 178.498 176.600 -0.163 0.000 0.988 847 E CA 1.633 57.974 56.400 -0.098 0.000 0.811 847 E CB -1.077 28.648 29.700 0.043 0.000 0.746 847 E HN 0.681 nan 8.360 nan 0.000 0.466 848 L N -0.395 120.730 121.223 -0.164 0.000 2.093 848 L HA -0.133 4.333 4.340 0.210 0.000 0.208 848 L C 2.803 179.572 176.870 -0.169 0.000 1.085 848 L CA 1.095 55.832 54.840 -0.172 0.000 0.755 848 L CB -0.314 41.596 42.059 -0.248 0.000 0.904 848 L HN 0.442 nan 8.230 nan 0.000 0.435 849 C N -0.710 118.478 119.300 -0.186 0.000 2.425 849 C HA -0.137 4.449 4.460 0.210 0.000 0.277 849 C C 2.881 177.753 174.990 -0.198 0.000 1.280 849 C CA 0.390 59.323 59.018 -0.143 0.000 1.744 849 C CB -0.657 27.030 27.740 -0.087 0.000 1.989 849 C HN 0.526 nan 8.230 nan 0.000 0.491 850 Q N 0.480 120.082 119.800 -0.331 0.000 2.084 850 Q HA -0.076 4.390 4.340 0.210 0.000 0.202 850 Q C 2.482 178.409 176.000 -0.121 0.000 0.978 850 Q CA 2.034 57.686 55.803 -0.253 0.000 0.844 850 Q CB -0.987 27.547 28.738 -0.341 0.000 0.898 850 Q HN 0.755 nan 8.270 nan 0.000 0.426 851 G N 0.527 109.247 108.800 -0.132 0.000 2.421 851 G HA2 -0.239 3.846 3.960 0.210 0.000 0.216 851 G HA3 -0.239 3.846 3.960 0.210 0.000 0.216 851 G C 1.514 176.341 174.900 -0.121 0.000 1.171 851 G CA 0.852 45.889 45.100 -0.106 0.000 0.775 851 G HN 0.258 nan 8.290 nan 0.000 0.543 852 M N -0.451 119.074 119.600 -0.126 0.000 2.229 852 M HA -0.011 4.595 4.480 0.210 0.000 0.264 852 M C 2.295 178.486 176.300 -0.182 0.000 1.063 852 M CA 1.083 56.289 55.300 -0.158 0.000 1.114 852 M CB -0.458 32.043 32.600 -0.164 0.000 1.387 852 M HN 0.387 nan 8.290 nan 0.000 0.420 853 H N 0.362 119.291 119.070 -0.234 0.000 2.387 853 H HA -0.134 4.546 4.556 0.207 0.000 0.299 853 H C 1.841 177.026 175.328 -0.238 0.000 1.090 853 H CA 1.225 57.133 56.048 -0.235 0.000 1.332 853 H CB 0.306 29.950 29.762 -0.197 0.000 1.386 853 H HN 0.348 nan 8.280 nan 0.000 0.516 854 Q N 0.385 120.005 119.800 -0.300 0.000 2.124 854 Q HA -0.116 4.350 4.340 0.210 0.000 0.202 854 Q C 2.531 178.327 176.000 -0.340 0.000 0.977 854 Q CA 0.595 56.207 55.803 -0.318 0.000 0.850 854 Q CB -0.026 28.606 28.738 -0.177 0.000 0.901 854 Q HN 0.540 nan 8.270 nan 0.000 0.429 855 I N 0.585 120.948 120.570 -0.344 0.000 2.226 855 I HA -0.189 4.107 4.170 0.210 0.000 0.245 855 I C 2.162 177.805 176.117 -0.790 0.000 1.100 855 I CA 1.040 62.074 61.300 -0.444 0.000 1.374 855 I CB -1.264 36.502 38.000 -0.390 0.000 1.057 855 I HN 0.058 nan 8.210 nan 0.000 0.413 856 S N 1.138 116.389 115.700 -0.749 0.000 2.370 856 S HA -0.137 4.458 4.470 0.210 0.000 0.226 856 S C 2.127 176.406 174.600 -0.535 0.000 1.033 856 S CA 1.160 58.914 58.200 -0.744 0.000 1.011 856 S CB -0.424 62.522 63.200 -0.424 0.000 0.852 856 S HN 0.382 nan 8.310 nan 0.000 0.457 857 L N 1.219 122.141 121.223 -0.502 0.000 2.083 857 L HA -0.172 4.294 4.340 0.210 0.000 0.209 857 L C 2.689 179.415 176.870 -0.239 0.000 1.083 857 L CA 1.207 55.832 54.840 -0.358 0.000 0.752 857 L CB -0.572 41.249 42.059 -0.397 0.000 0.899 857 L HN 0.395 nan 8.230 nan 0.000 0.433 858 Q N -0.672 118.984 119.800 -0.240 0.000 2.167 858 Q HA -0.152 4.314 4.340 0.210 0.000 0.202 858 Q C 2.214 178.208 176.000 -0.010 0.000 0.970 858 Q CA 1.319 57.062 55.803 -0.101 0.000 0.855 858 Q CB -0.110 28.594 28.738 -0.056 0.000 0.911 858 Q HN 0.530 nan 8.270 nan 0.000 0.438 859 F N -0.245 119.465 119.950 -0.399 0.000 2.171 859 F HA -0.219 4.437 4.527 0.215 0.000 0.300 859 F C 2.224 177.602 175.800 -0.704 0.000 1.090 859 F CA 0.268 57.849 58.000 -0.698 0.000 1.293 859 F CB 0.066 38.343 39.000 -1.206 0.000 1.013 859 F HN -0.060 nan 8.300 nan 0.000 0.486 860 V N 0.439 120.220 119.914 -0.221 0.000 2.307 860 V HA -0.291 3.954 4.120 0.210 0.000 0.245 860 V C 2.790 178.876 176.094 -0.013 0.000 1.045 860 V CA 2.310 64.609 62.300 -0.002 0.000 1.024 860 V CB -1.241 30.604 31.823 0.037 0.000 0.651 860 V HN 0.346 nan 8.190 nan 0.000 0.449 861 R N 0.164 120.639 120.500 -0.042 0.000 2.091 861 R HA -0.092 4.374 4.340 0.210 0.000 0.238 861 R C 2.063 178.356 176.300 -0.012 0.000 1.136 861 R CA 2.197 58.283 56.100 -0.024 0.000 0.959 861 R CB -1.345 28.936 30.300 -0.031 0.000 0.856 861 R HN 0.615 nan 8.270 nan 0.000 0.437 862 L N -0.085 121.123 121.223 -0.025 0.000 2.492 862 L HA 0.034 4.500 4.340 0.210 0.000 0.223 862 L C 0.236 177.096 176.870 -0.016 0.000 1.132 862 L CA -0.065 54.763 54.840 -0.019 0.000 0.850 862 L CB 0.026 42.068 42.059 -0.030 0.000 0.966 862 L HN 0.399 nan 8.230 nan 0.000 0.454 863 Q N 0.804 120.598 119.800 -0.009 0.000 2.452 863 Q HA -0.209 4.257 4.340 0.210 0.000 0.318 863 Q C -0.145 175.894 176.000 0.064 0.000 1.386 863 Q CA 0.504 56.351 55.803 0.072 0.000 0.872 863 Q CB -1.744 27.038 28.738 0.073 0.000 1.151 863 Q HN 0.297 nan 8.270 nan 0.000 0.417 864 L N 0.922 122.101 121.223 -0.073 0.000 2.559 864 L HA 0.057 4.523 4.340 0.210 0.000 0.282 864 L C 1.046 178.041 176.870 0.210 0.000 1.232 864 L CA 1.339 56.132 54.840 -0.079 0.000 0.885 864 L CB 0.695 42.472 42.059 -0.470 0.000 1.131 864 L HN 0.380 nan 8.230 nan 0.000 0.498 865 T N 1.270 115.926 114.554 0.170 0.000 2.944 865 T HA 0.238 4.714 4.350 0.210 0.000 0.284 865 T C 0.888 175.749 174.700 0.269 0.000 1.010 865 T CA -0.238 62.026 62.100 0.273 0.000 1.025 865 T CB 0.555 69.515 68.868 0.154 0.000 1.079 865 T HN 0.538 nan 8.240 nan 0.000 0.516 866 F N 0.819 120.878 119.950 0.183 0.000 2.171 866 F HA -0.001 4.651 4.527 0.209 0.000 0.300 866 F C 2.382 178.126 175.800 -0.094 0.000 1.090 866 F CA 1.500 59.445 58.000 -0.093 0.000 1.293 866 F CB -0.112 38.938 39.000 0.084 0.000 1.013 866 F HN 0.791 nan 8.300 nan 0.000 0.486 867 E N 0.188 120.385 120.200 -0.005 0.000 2.051 867 E HA -0.245 4.231 4.350 0.210 0.000 0.192 867 E C 2.056 178.553 176.600 -0.171 0.000 0.991 867 E CA 1.785 58.122 56.400 -0.105 0.000 0.799 867 E CB -0.233 29.472 29.700 0.007 0.000 0.748 867 E HN 0.572 nan 8.360 nan 0.000 0.449 868 E N 0.039 120.176 120.200 -0.104 0.000 2.051 868 E HA -0.230 4.246 4.350 0.210 0.000 0.192 868 E C 1.944 178.446 176.600 -0.163 0.000 0.991 868 E CA 1.202 57.538 56.400 -0.106 0.000 0.799 868 E CB -0.254 29.407 29.700 -0.066 0.000 0.748 868 E HN 0.301 nan 8.360 nan 0.000 0.449 869 Y N 2.055 122.115 120.300 -0.400 0.000 2.097 869 Y HA -0.290 4.385 4.550 0.208 0.000 0.282 869 Y C 2.618 178.258 175.900 -0.434 0.000 1.152 869 Y CA 2.283 60.078 58.100 -0.509 0.000 1.136 869 Y CB -0.879 36.883 38.460 -1.163 0.000 0.975 869 Y HN 0.091 nan 8.280 nan 0.000 0.498 870 T N -1.280 112.770 114.554 -0.840 0.000 2.788 870 T HA -0.218 4.258 4.350 0.210 0.000 0.268 870 T C 1.962 176.413 174.700 -0.415 0.000 1.044 870 T CA 1.948 63.571 62.100 -0.796 0.000 1.139 870 T CB -0.972 67.478 68.868 -0.696 0.000 0.867 870 T HN 0.475 nan 8.240 nan 0.000 0.454 871 I N 0.695 121.105 120.570 -0.266 0.000 2.286 871 I HA -0.071 4.225 4.170 0.210 0.000 0.245 871 I C 2.844 178.863 176.117 -0.164 0.000 1.104 871 I CA 1.315 62.549 61.300 -0.109 0.000 1.397 871 I CB -0.404 37.580 38.000 -0.027 0.000 1.072 871 I HN 0.199 nan 8.210 nan 0.000 0.417 872 M N 0.324 119.802 119.600 -0.204 0.000 2.149 872 M HA -0.243 4.363 4.480 0.210 0.000 0.261 872 M C 2.347 178.409 176.300 -0.396 0.000 1.064 872 M CA 1.753 56.903 55.300 -0.249 0.000 1.102 872 M CB -0.370 32.150 32.600 -0.132 0.000 1.369 872 M HN 0.070 nan 8.290 nan 0.000 0.408 873 K N 0.233 120.390 120.400 -0.405 0.000 2.097 873 K HA -0.119 4.327 4.320 0.210 0.000 0.206 873 K C 1.627 178.083 176.600 -0.240 0.000 1.049 873 K CA 1.128 57.170 56.287 -0.409 0.000 0.933 873 K CB 0.047 32.230 32.500 -0.529 0.000 0.717 873 K HN 0.133 nan 8.250 nan 0.000 0.442 874 V N 1.434 121.226 119.914 -0.203 0.000 2.358 874 V HA -0.233 4.013 4.120 0.210 0.000 0.246 874 V C 2.197 178.129 176.094 -0.269 0.000 1.047 874 V CA 1.496 63.638 62.300 -0.264 0.000 1.035 874 V CB -0.357 31.071 31.823 -0.659 0.000 0.658 874 V HN 0.325 nan 8.190 nan 0.000 0.452 875 L N -0.690 120.399 121.223 -0.223 0.000 2.079 875 L HA -0.202 4.264 4.340 0.210 0.000 0.210 875 L C 2.418 179.206 176.870 -0.137 0.000 1.081 875 L CA 1.506 56.270 54.840 -0.126 0.000 0.752 875 L CB -0.554 41.474 42.059 -0.052 0.000 0.896 875 L HN 0.315 nan 8.230 nan 0.000 0.433 876 L N -0.584 120.494 121.223 -0.241 0.000 2.083 876 L HA -0.231 4.235 4.340 0.210 0.000 0.209 876 L C 2.550 179.355 176.870 -0.108 0.000 1.083 876 L CA 0.773 55.464 54.840 -0.247 0.000 0.752 876 L CB -0.459 41.363 42.059 -0.394 0.000 0.899 876 L HN 0.280 nan 8.230 nan 0.000 0.433 877 L N -0.111 121.067 121.223 -0.075 0.000 2.191 877 L HA -0.137 4.329 4.340 0.210 0.000 0.212 877 L C 1.521 178.443 176.870 0.086 0.000 1.103 877 L CA 1.728 56.576 54.840 0.013 0.000 0.769 877 L CB -0.183 41.862 42.059 -0.023 0.000 0.908 877 L HN 0.166 nan 8.230 nan 0.000 0.438 878 L N -0.465 120.797 121.223 0.066 0.000 2.984 878 L HA 0.246 4.711 4.340 0.210 0.000 0.246 878 L C 1.371 178.381 176.870 0.233 0.000 1.268 878 L CA 0.472 55.450 54.840 0.230 0.000 1.054 878 L CB -0.335 41.737 42.059 0.021 0.000 1.393 878 L HN 0.335 nan 8.230 nan 0.000 0.532 879 S N -2.860 112.916 115.700 0.127 0.000 2.523 879 S HA 0.165 4.761 4.470 0.210 0.000 0.217 879 S C 0.636 175.334 174.600 0.163 0.000 0.996 879 S CA -0.255 58.008 58.200 0.105 0.000 0.921 879 S CB 0.360 63.532 63.200 -0.045 0.000 0.829 879 S HN 0.198 nan 8.310 nan 0.000 0.495 880 T N 3.267 117.892 114.554 0.118 0.000 2.928 880 T HA 0.679 5.155 4.350 0.210 0.000 0.296 880 T C -0.523 174.076 174.700 -0.168 0.000 1.000 880 T CA -0.711 61.417 62.100 0.046 0.000 0.989 880 T CB 1.556 70.533 68.868 0.182 0.000 1.005 880 T HN 0.477 nan 8.240 nan 0.000 0.442 881 I N -0.055 120.320 120.570 -0.325 0.000 3.042 881 I HA 0.781 5.077 4.170 0.210 0.000 0.310 881 I C -3.118 172.640 176.117 -0.597 0.000 1.117 881 I CA -3.633 57.319 61.300 -0.580 0.000 1.003 881 I CB 2.199 39.847 38.000 -0.587 0.000 1.228 881 I HN 0.245 nan 8.210 nan 0.000 0.443 882 P HA 0.175 nan 4.420 nan 0.000 0.268 882 P C 0.504 177.697 177.300 -0.179 0.000 1.204 882 P CA 0.010 62.902 63.100 -0.347 0.000 0.768 882 P CB 0.854 32.414 31.700 -0.235 0.000 0.842 883 K N 2.771 123.129 120.400 -0.071 0.000 2.218 883 K HA -0.221 4.225 4.320 0.210 0.000 0.205 883 K C 1.180 177.748 176.600 -0.053 0.000 1.046 883 K CA 2.534 58.793 56.287 -0.045 0.000 0.933 883 K CB -1.767 30.732 32.500 -0.001 0.000 0.728 883 K HN 0.798 nan 8.250 nan 0.000 0.454 884 D N -3.317 117.050 120.400 -0.055 0.000 2.305 884 D HA 0.319 5.085 4.640 0.210 0.000 0.206 884 D C 0.953 177.207 176.300 -0.076 0.000 0.974 884 D CA 0.596 54.566 54.000 -0.050 0.000 0.871 884 D CB 0.258 41.038 40.800 -0.032 0.000 0.947 884 D HN 0.777 nan 8.370 nan 0.000 0.516 885 G N -0.619 108.108 108.800 -0.122 0.000 2.570 885 G HA2 -0.042 4.044 3.960 0.210 0.000 0.686 885 G HA3 -0.042 4.044 3.960 0.210 0.000 0.686 885 G C -0.760 174.041 174.900 -0.164 0.000 1.257 885 G CA -0.627 44.379 45.100 -0.157 0.000 0.846 885 G HN 0.221 nan 8.290 nan 0.000 0.627 886 L N 0.386 121.488 121.223 -0.201 0.000 2.479 886 L HA 0.470 4.935 4.340 0.210 0.000 0.249 886 L C 2.218 179.031 176.870 -0.095 0.000 1.178 886 L CA -0.269 54.469 54.840 -0.169 0.000 0.811 886 L CB 0.646 42.572 42.059 -0.222 0.000 1.187 886 L HN 0.861 nan 8.230 nan 0.000 0.480 887 K N -0.039 120.319 120.400 -0.070 0.000 2.057 887 K HA -0.108 4.338 4.320 0.210 0.000 0.207 887 K C 0.660 177.240 176.600 -0.033 0.000 1.049 887 K CA 1.178 57.438 56.287 -0.045 0.000 0.931 887 K CB 0.115 32.592 32.500 -0.038 0.000 0.714 887 K HN 0.448 nan 8.250 nan 0.000 0.440 888 S N 0.421 116.106 115.700 -0.026 0.000 2.542 888 S HA 0.134 4.730 4.470 0.210 0.000 0.245 888 S C 0.096 174.717 174.600 0.034 0.000 1.325 888 S CA -0.708 57.492 58.200 0.001 0.000 1.176 888 S CB 1.336 64.539 63.200 0.005 0.000 1.045 888 S HN 0.265 nan 8.310 nan 0.000 0.481 889 Q N 3.808 123.622 119.800 0.023 0.000 2.170 889 Q HA 0.093 4.559 4.340 0.210 0.000 0.203 889 Q C 2.015 178.094 176.000 0.133 0.000 0.976 889 Q CA 2.189 58.031 55.803 0.065 0.000 0.858 889 Q CB -0.354 28.397 28.738 0.021 0.000 0.907 889 Q HN 0.862 nan 8.270 nan 0.000 0.433 890 A N -0.101 122.764 122.820 0.075 0.000 1.898 890 A HA -0.031 4.414 4.320 0.210 0.000 0.216 890 A C 2.225 179.850 177.584 0.067 0.000 1.181 890 A CA 1.721 53.796 52.037 0.063 0.000 0.620 890 A CB -0.978 18.041 19.000 0.032 0.000 0.819 890 A HN 0.455 nan 8.150 nan 0.000 0.442 891 A N -1.197 121.665 122.820 0.071 0.000 1.930 891 A HA 0.016 4.462 4.320 0.210 0.000 0.217 891 A C 2.044 179.686 177.584 0.096 0.000 1.175 891 A CA 1.425 53.497 52.037 0.059 0.000 0.627 891 A CB -0.679 18.344 19.000 0.038 0.000 0.815 891 A HN 0.716 nan 8.150 nan 0.000 0.443 892 F N 0.804 120.749 119.950 -0.007 0.000 2.102 892 F HA -0.158 4.494 4.527 0.209 0.000 0.298 892 F C 2.148 177.962 175.800 0.022 0.000 1.105 892 F CA 2.231 60.236 58.000 0.008 0.000 1.239 892 F CB -0.126 38.868 39.000 -0.010 0.000 0.991 892 F HN 0.261 nan 8.300 nan 0.000 0.474 893 E N 0.784 121.007 120.200 0.039 0.000 2.118 893 E HA -0.255 4.220 4.350 0.210 0.000 0.195 893 E C 2.108 178.642 176.600 -0.111 0.000 0.992 893 E CA 1.609 57.963 56.400 -0.077 0.000 0.804 893 E CB -0.407 29.337 29.700 0.073 0.000 0.741 893 E HN 0.697 nan 8.360 nan 0.000 0.458 894 E N -0.411 119.757 120.200 -0.053 0.000 2.047 894 E HA -0.219 4.256 4.350 0.210 0.000 0.191 894 E C 2.145 178.712 176.600 -0.056 0.000 0.987 894 E CA 1.327 57.702 56.400 -0.041 0.000 0.799 894 E CB -0.214 29.477 29.700 -0.015 0.000 0.752 894 E HN 0.345 nan 8.360 nan 0.000 0.449 895 M N 0.416 119.982 119.600 -0.058 0.000 2.086 895 M HA -0.200 4.406 4.480 0.210 0.000 0.261 895 M C 2.537 178.844 176.300 0.013 0.000 1.067 895 M CA 1.625 56.934 55.300 0.015 0.000 1.116 895 M CB -0.081 32.550 32.600 0.051 0.000 1.348 895 M HN -0.001 nan 8.290 nan 0.000 0.407 896 R N -0.278 120.082 120.500 -0.234 0.000 2.080 896 R HA -0.173 4.293 4.340 0.210 0.000 0.236 896 R C 2.171 178.438 176.300 -0.055 0.000 1.137 896 R CA 2.587 58.543 56.100 -0.239 0.000 0.943 896 R CB -0.646 29.315 30.300 -0.566 0.000 0.846 896 R HN 0.634 nan 8.270 nan 0.000 0.431 897 T N -1.710 112.802 114.554 -0.071 0.000 2.759 897 T HA -0.141 4.334 4.350 0.210 0.000 0.269 897 T C 1.516 176.217 174.700 0.000 0.000 1.042 897 T CA 1.841 63.937 62.100 -0.008 0.000 1.140 897 T CB -0.642 68.216 68.868 -0.017 0.000 0.864 897 T HN 0.444 nan 8.240 nan 0.000 0.455 898 N N 0.086 118.765 118.700 -0.035 0.000 2.120 898 N HA -0.052 4.814 4.740 0.210 0.000 0.188 898 N C 1.661 177.068 175.510 -0.173 0.000 1.024 898 N CA 1.280 54.259 53.050 -0.118 0.000 0.852 898 N CB -0.273 38.101 38.487 -0.189 0.000 1.003 898 N HN 0.394 nan 8.380 nan 0.000 0.424 899 Y N 1.122 121.397 120.300 -0.042 0.000 2.314 899 Y HA 0.036 4.712 4.550 0.211 0.000 0.293 899 Y C 2.000 177.908 175.900 0.013 0.000 1.129 899 Y CA 0.595 58.675 58.100 -0.033 0.000 1.201 899 Y CB -0.044 38.381 38.460 -0.058 0.000 0.999 899 Y HN 0.054 nan 8.280 nan 0.000 0.541 900 I N 0.156 120.837 120.570 0.186 0.000 2.315 900 I HA -0.301 3.995 4.170 0.210 0.000 0.248 900 I C 2.621 178.836 176.117 0.164 0.000 1.117 900 I CA 1.539 62.982 61.300 0.238 0.000 1.404 900 I CB -0.584 37.610 38.000 0.324 0.000 1.071 900 I HN 0.186 nan 8.210 nan 0.000 0.419 901 K N 0.460 120.899 120.400 0.064 0.000 2.057 901 K HA -0.190 4.256 4.320 0.210 0.000 0.207 901 K C 1.913 178.492 176.600 -0.035 0.000 1.049 901 K CA 1.530 57.812 56.287 -0.007 0.000 0.931 901 K CB -0.802 31.673 32.500 -0.042 0.000 0.714 901 K HN 0.298 nan 8.250 nan 0.000 0.440 902 E N 0.109 120.279 120.200 -0.050 0.000 2.077 902 E HA -0.134 4.342 4.350 0.210 0.000 0.193 902 E C 2.092 178.684 176.600 -0.014 0.000 0.989 902 E CA 1.289 57.653 56.400 -0.061 0.000 0.800 902 E CB -0.348 29.292 29.700 -0.100 0.000 0.746 902 E HN 0.414 nan 8.360 nan 0.000 0.452 903 L N 1.118 122.368 121.223 0.045 0.000 2.017 903 L HA -0.205 4.261 4.340 0.210 0.000 0.208 903 L C 2.701 179.617 176.870 0.077 0.000 1.073 903 L CA 2.718 57.599 54.840 0.067 0.000 0.745 903 L CB -0.808 41.313 42.059 0.104 0.000 0.894 903 L HN 0.036 nan 8.230 nan 0.000 0.432 904 R N 0.153 120.688 120.500 0.059 0.000 2.083 904 R HA -0.158 4.308 4.340 0.210 0.000 0.237 904 R C 2.413 178.582 176.300 -0.217 0.000 1.137 904 R CA 2.530 58.510 56.100 -0.200 0.000 0.951 904 R CB -2.018 28.028 30.300 -0.423 0.000 0.851 904 R HN 0.559 nan 8.270 nan 0.000 0.434 905 K N -0.023 120.290 120.400 -0.146 0.000 2.209 905 K HA 0.105 4.551 4.320 0.210 0.000 0.204 905 K C 2.155 178.696 176.600 -0.099 0.000 1.048 905 K CA 1.912 58.122 56.287 -0.129 0.000 0.940 905 K CB -0.550 31.893 32.500 -0.094 0.000 0.729 905 K HN 0.596 nan 8.250 nan 0.000 0.451 906 M N 0.567 120.125 119.600 -0.070 0.000 2.349 906 M HA 0.005 4.611 4.480 0.210 0.000 0.266 906 M C 1.784 178.054 176.300 -0.050 0.000 1.076 906 M CA 1.073 56.344 55.300 -0.048 0.000 1.126 906 M CB 0.471 33.053 32.600 -0.030 0.000 1.392 906 M HN 0.234 nan 8.290 nan 0.000 0.440 907 V N -2.717 117.158 119.914 -0.065 0.000 3.499 907 V HA 0.204 4.450 4.120 0.210 0.000 0.308 907 V C 0.631 176.656 176.094 -0.115 0.000 1.319 907 V CA -0.096 62.166 62.300 -0.063 0.000 1.194 907 V CB -1.531 30.279 31.823 -0.022 0.000 1.072 907 V HN 0.207 nan 8.190 nan 0.000 0.426 912 N N 2.591 121.286 118.700 -0.009 0.000 2.475 912 N HA 0.270 5.136 4.740 0.210 0.000 0.267 912 N C -0.996 174.513 175.510 -0.002 0.000 1.169 912 N CA 0.359 53.402 53.050 -0.011 0.000 0.947 912 N CB 0.753 39.236 38.487 -0.008 0.000 1.061 912 N HN 0.533 nan 8.380 nan 0.000 0.466 913 N N 1.222 119.920 118.700 -0.005 0.000 2.685 913 N HA 0.010 4.876 4.740 0.210 0.000 0.252 913 N C 0.626 176.149 175.510 0.022 0.000 1.261 913 N CA -0.251 52.807 53.050 0.014 0.000 0.768 913 N CB 0.648 39.142 38.487 0.012 0.000 1.304 913 N HN 0.403 nan 8.380 nan 0.000 0.536 914 S N 0.683 116.419 115.700 0.060 0.000 2.374 914 S HA -0.124 4.472 4.470 0.210 0.000 0.227 914 S C 1.977 176.716 174.600 0.231 0.000 1.037 914 S CA 1.453 59.738 58.200 0.141 0.000 1.024 914 S CB -0.578 62.764 63.200 0.238 0.000 0.861 914 S HN 0.493 nan 8.310 nan 0.000 0.456 915 G N 1.238 110.138 108.800 0.167 0.000 2.459 915 G HA2 -0.145 3.941 3.960 0.210 0.000 0.217 915 G HA3 -0.145 3.941 3.960 0.210 0.000 0.217 915 G C 1.822 176.807 174.900 0.141 0.000 1.183 915 G CA 1.634 46.829 45.100 0.159 0.000 0.776 915 G HN 0.798 nan 8.290 nan 0.000 0.552 916 Q N 0.225 120.075 119.800 0.083 0.000 2.119 916 Q HA 0.033 4.499 4.340 0.210 0.000 0.201 916 Q C 2.752 178.782 176.000 0.050 0.000 0.972 916 Q CA 1.914 57.754 55.803 0.061 0.000 0.847 916 Q CB -0.823 27.935 28.738 0.033 0.000 0.903 916 Q HN 0.489 nan 8.270 nan 0.000 0.433 917 S N -0.482 115.214 115.700 -0.008 0.000 2.356 917 S HA -0.131 4.464 4.470 0.210 0.000 0.223 917 S C 1.698 176.233 174.600 -0.109 0.000 1.032 917 S CA 1.208 59.330 58.200 -0.130 0.000 1.005 917 S CB -0.448 62.569 63.200 -0.305 0.000 0.867 917 S HN 0.846 nan 8.310 nan 0.000 0.449 918 W N 1.928 123.274 121.300 0.076 0.000 2.436 918 W HA -0.016 4.769 4.660 0.209 0.000 0.284 918 W C 2.629 179.264 176.519 0.193 0.000 1.225 918 W CA 0.248 57.673 57.345 0.132 0.000 1.271 918 W CB -0.273 29.230 29.460 0.072 0.000 1.114 918 W HN 0.349 nan 8.180 nan 0.000 0.559 919 Q N 0.041 120.035 119.800 0.323 0.000 2.084 919 Q HA -0.210 4.256 4.340 0.210 0.000 0.202 919 Q C 2.260 178.422 176.000 0.270 0.000 0.978 919 Q CA 1.439 57.387 55.803 0.242 0.000 0.844 919 Q CB -0.343 28.477 28.738 0.136 0.000 0.898 919 Q HN 0.287 nan 8.270 nan 0.000 0.426 920 R N -0.161 120.456 120.500 0.194 0.000 2.073 920 R HA -0.125 4.340 4.340 0.210 0.000 0.229 920 R C 2.085 178.486 176.300 0.167 0.000 1.120 920 R CA 0.956 57.141 56.100 0.142 0.000 0.967 920 R CB -0.225 30.118 30.300 0.072 0.000 0.862 920 R HN 0.209 nan 8.270 nan 0.000 0.436 921 F N 0.523 120.506 119.950 0.056 0.000 2.120 921 F HA -0.300 4.354 4.527 0.212 0.000 0.300 921 F C 1.964 177.844 175.800 0.132 0.000 1.095 921 F CA 1.827 59.851 58.000 0.039 0.000 1.249 921 F CB -0.540 38.475 39.000 0.025 0.000 0.995 921 F HN 0.131 nan 8.300 nan 0.000 0.480 922 Y N 0.935 121.368 120.300 0.222 0.000 2.200 922 Y HA -0.218 4.459 4.550 0.211 0.000 0.290 922 Y C 2.421 178.340 175.900 0.031 0.000 1.137 922 Y CA 2.070 60.267 58.100 0.162 0.000 1.163 922 Y CB -0.682 37.904 38.460 0.210 0.000 0.988 922 Y HN 0.203 nan 8.280 nan 0.000 0.518 923 Q N 0.086 119.930 119.800 0.073 0.000 2.084 923 Q HA -0.160 4.306 4.340 0.210 0.000 0.202 923 Q C 2.285 178.191 176.000 -0.157 0.000 0.978 923 Q CA 1.975 57.743 55.803 -0.058 0.000 0.844 923 Q CB -0.183 28.594 28.738 0.065 0.000 0.898 923 Q HN 0.530 nan 8.270 nan 0.000 0.426 924 L N 0.192 121.310 121.223 -0.174 0.000 2.093 924 L HA -0.137 4.329 4.340 0.210 0.000 0.208 924 L C 2.640 179.295 176.870 -0.359 0.000 1.085 924 L CA 1.541 56.244 54.840 -0.228 0.000 0.755 924 L CB -0.868 41.046 42.059 -0.242 0.000 0.904 924 L HN 0.396 nan 8.230 nan 0.000 0.435 925 T N -2.990 111.233 114.554 -0.553 0.000 2.951 925 T HA -0.085 4.391 4.350 0.210 0.000 0.268 925 T C 2.169 176.757 174.700 -0.187 0.000 1.073 925 T CA 1.243 62.935 62.100 -0.680 0.000 1.134 925 T CB -0.306 67.884 68.868 -1.131 0.000 0.884 925 T HN 0.318 nan 8.240 nan 0.000 0.479 926 K N 1.214 121.545 120.400 -0.115 0.000 2.057 926 K HA 0.231 4.677 4.320 0.210 0.000 0.206 926 K C 2.226 178.793 176.600 -0.055 0.000 1.050 926 K CA 1.393 57.609 56.287 -0.118 0.000 0.935 926 K CB -1.313 30.884 32.500 -0.506 0.000 0.715 926 K HN 0.363 nan 8.250 nan 0.000 0.439 927 L N 0.621 121.796 121.223 -0.080 0.000 2.017 927 L HA 0.012 4.478 4.340 0.210 0.000 0.208 927 L C 2.446 179.317 176.870 0.003 0.000 1.073 927 L CA 1.532 56.374 54.840 0.003 0.000 0.745 927 L CB -0.390 41.708 42.059 0.065 0.000 0.894 927 L HN 0.419 nan 8.230 nan 0.000 0.432 928 L N -0.692 120.485 121.223 -0.077 0.000 2.012 928 L HA -0.252 4.214 4.340 0.210 0.000 0.210 928 L C 2.253 179.053 176.870 -0.116 0.000 1.073 928 L CA 1.523 56.275 54.840 -0.147 0.000 0.748 928 L CB -0.803 41.148 42.059 -0.181 0.000 0.891 928 L HN 0.278 nan 8.230 nan 0.000 0.431 929 D N -0.552 119.869 120.400 0.035 0.000 2.144 929 D HA -0.156 4.610 4.640 0.210 0.000 0.199 929 D C 2.388 178.764 176.300 0.126 0.000 0.984 929 D CA 1.576 55.668 54.000 0.153 0.000 0.834 929 D CB -0.098 40.949 40.800 0.411 0.000 0.955 929 D HN 0.331 nan 8.370 nan 0.000 0.465 930 S N -0.370 115.377 115.700 0.079 0.000 2.442 930 S HA -0.121 4.474 4.470 0.210 0.000 0.236 930 S C 1.868 176.482 174.600 0.023 0.000 1.007 930 S CA 0.574 58.815 58.200 0.069 0.000 0.965 930 S CB -0.201 63.021 63.200 0.038 0.000 0.773 930 S HN 0.062 nan 8.310 nan 0.000 0.504 931 M N 1.417 120.981 119.600 -0.060 0.000 2.296 931 M HA -0.013 4.592 4.480 0.210 0.000 0.265 931 M C 1.947 178.180 176.300 -0.112 0.000 1.064 931 M CA 1.241 56.475 55.300 -0.110 0.000 1.109 931 M CB -1.533 30.940 32.600 -0.210 0.000 1.396 931 M HN 0.450 nan 8.290 nan 0.000 0.430 932 H N 0.338 119.367 119.070 -0.069 0.000 2.353 932 H HA -0.110 4.570 4.556 0.207 0.000 0.300 932 H C 1.549 176.880 175.328 0.004 0.000 1.090 932 H CA 1.458 57.464 56.048 -0.071 0.000 1.327 932 H CB -0.241 29.419 29.762 -0.169 0.000 1.383 932 H HN 0.324 nan 8.280 nan 0.000 0.508 933 D N 0.393 120.896 120.400 0.172 0.000 2.144 933 D HA -0.103 4.663 4.640 0.210 0.000 0.200 933 D C 2.378 178.710 176.300 0.052 0.000 0.978 933 D CA 0.279 54.347 54.000 0.114 0.000 0.833 933 D CB -0.370 40.493 40.800 0.106 0.000 0.961 933 D HN 0.156 nan 8.370 nan 0.000 0.470 934 L N 0.498 121.735 121.223 0.023 0.000 2.017 934 L HA -0.124 4.341 4.340 0.210 0.000 0.208 934 L C 2.146 178.992 176.870 -0.039 0.000 1.073 934 L CA 1.380 56.210 54.840 -0.017 0.000 0.745 934 L CB -0.532 41.505 42.059 -0.036 0.000 0.894 934 L HN -0.118 nan 8.230 nan 0.000 0.432 935 V N -0.977 118.910 119.914 -0.045 0.000 2.407 935 V HA -0.260 3.986 4.120 0.210 0.000 0.248 935 V C 2.785 178.837 176.094 -0.071 0.000 1.055 935 V CA 1.735 63.983 62.300 -0.087 0.000 1.049 935 V CB -0.743 31.024 31.823 -0.093 0.000 0.662 935 V HN 0.650 nan 8.190 nan 0.000 0.455 936 S N -0.168 115.529 115.700 -0.005 0.000 2.368 936 S HA -0.229 4.367 4.470 0.210 0.000 0.225 936 S C 1.742 176.334 174.600 -0.014 0.000 1.030 936 S CA 1.855 60.060 58.200 0.008 0.000 0.999 936 S CB -0.382 62.853 63.200 0.058 0.000 0.844 936 S HN 0.653 nan 8.310 nan 0.000 0.459 937 D N 1.138 121.535 120.400 -0.006 0.000 2.144 937 D HA 0.004 4.770 4.640 0.210 0.000 0.200 937 D C 1.963 178.259 176.300 -0.007 0.000 0.978 937 D CA 0.790 54.794 54.000 0.007 0.000 0.833 937 D CB -0.372 40.433 40.800 0.007 0.000 0.961 937 D HN 0.395 nan 8.370 nan 0.000 0.470 938 L N 0.216 121.401 121.223 -0.063 0.000 2.056 938 L HA -0.108 4.358 4.340 0.210 0.000 0.207 938 L C 2.516 179.325 176.870 -0.103 0.000 1.078 938 L CA 0.651 55.441 54.840 -0.083 0.000 0.749 938 L CB -0.307 41.663 42.059 -0.148 0.000 0.901 938 L HN 0.015 nan 8.230 nan 0.000 0.433 939 L N -0.486 120.589 121.223 -0.247 0.000 2.141 939 L HA -0.201 4.265 4.340 0.210 0.000 0.209 939 L C 2.596 179.107 176.870 -0.598 0.000 1.094 939 L CA 1.096 55.585 54.840 -0.585 0.000 0.763 939 L CB -0.418 41.241 42.059 -0.666 0.000 0.908 939 L HN 0.338 nan 8.230 nan 0.000 0.437 940 E N 0.208 120.297 120.200 -0.184 0.000 2.077 940 E HA -0.281 4.195 4.350 0.210 0.000 0.193 940 E C 2.150 178.846 176.600 0.160 0.000 0.989 940 E CA 1.410 57.827 56.400 0.028 0.000 0.800 940 E CB -0.110 29.641 29.700 0.084 0.000 0.746 940 E HN 0.396 nan 8.360 nan 0.000 0.452 941 F N 0.504 120.471 119.950 0.029 0.000 2.146 941 F HA -0.217 4.310 4.527 0.000 0.000 0.298 941 F C 2.525 178.464 175.800 0.233 0.000 1.096 941 F CA 1.476 59.560 58.000 0.140 0.000 1.275 941 F CB -0.408 38.644 39.000 0.086 0.000 1.008 941 F HN 0.230 nan 8.300 nan 0.000 0.480 942 C N 0.443 119.964 119.300 0.369 0.000 2.432 942 C HA -0.221 4.365 4.460 0.210 0.000 0.277 942 C C 2.833 178.091 174.990 0.447 0.000 1.249 942 C CA 1.122 60.374 59.018 0.389 0.000 1.725 942 C CB -1.679 26.192 27.740 0.219 0.000 2.028 942 C HN 0.501 nan 8.230 nan 0.000 0.477 943 F N 0.021 120.133 119.950 0.271 0.000 2.216 943 F HA 0.003 4.660 4.527 0.217 0.000 0.300 943 F C 2.215 178.146 175.800 0.218 0.000 1.085 943 F CA 1.344 59.466 58.000 0.203 0.000 1.326 943 F CB -1.857 37.233 39.000 0.150 0.000 1.027 943 F HN 0.413 nan 8.300 nan 0.000 0.497 944 Y N 0.974 121.433 120.300 0.264 0.000 2.133 944 Y HA -0.212 4.511 4.550 0.288 0.000 0.287 944 Y C 2.466 178.412 175.900 0.077 0.000 1.134 944 Y CA 2.282 60.443 58.100 0.101 0.000 1.133 944 Y CB -0.876 37.557 38.460 -0.044 0.000 0.987 944 Y HN -0.054 nan 8.280 nan 0.000 0.502 945 T N 0.939 115.514 114.554 0.035 0.000 2.915 945 T HA -0.160 4.316 4.350 0.210 0.000 0.269 945 T C 1.508 176.342 174.700 0.225 0.000 1.071 945 T CA 1.358 63.484 62.100 0.043 0.000 1.132 945 T CB -0.626 68.394 68.868 0.252 0.000 0.878 945 T HN 0.428 nan 8.240 nan 0.000 0.479 946 F N 1.985 121.981 119.950 0.076 0.000 2.113 946 F HA 0.072 4.720 4.527 0.202 0.000 0.297 946 F C 2.506 178.184 175.800 -0.202 0.000 1.103 946 F CA 1.097 58.913 58.000 -0.307 0.000 1.248 946 F CB -0.169 38.592 39.000 -0.400 0.000 0.999 946 F HN -0.128 nan 8.300 nan 0.000 0.475 947 R N 0.178 120.652 120.500 -0.043 0.000 2.096 947 R HA -0.116 4.350 4.340 0.210 0.000 0.235 947 R C 0.795 176.957 176.300 -0.231 0.000 1.127 947 R CA 1.531 57.546 56.100 -0.141 0.000 0.968 947 R CB -0.160 30.124 30.300 -0.026 0.000 0.861 947 R HN 0.180 nan 8.270 nan 0.000 0.440 948 E N -0.022 120.007 120.200 -0.284 0.000 2.496 948 E HA 0.015 4.491 4.350 0.210 0.000 0.202 948 E C 0.809 177.303 176.600 -0.177 0.000 1.021 948 E CA -0.032 56.203 56.400 -0.275 0.000 1.015 948 E CB 0.879 30.311 29.700 -0.447 0.000 1.102 948 E HN 0.185 nan 8.360 nan 0.000 0.452 949 S N 0.133 115.747 115.700 -0.145 0.000 2.365 949 S HA -0.317 4.279 4.470 0.210 0.000 0.225 949 S C 2.109 176.690 174.600 -0.031 0.000 1.039 949 S CA 2.253 60.441 58.200 -0.020 0.000 1.033 949 S CB -0.147 63.013 63.200 -0.067 0.000 0.887 949 S HN 0.719 nan 8.310 nan 0.000 0.447 950 H N -0.119 118.906 119.070 -0.076 0.000 2.270 950 H HA 0.256 4.938 4.556 0.210 0.000 0.299 950 H C 2.624 177.929 175.328 -0.039 0.000 1.077 950 H CA 2.238 58.254 56.048 -0.053 0.000 1.294 950 H CB -1.391 28.331 29.762 -0.067 0.000 1.371 950 H HN 0.717 nan 8.280 nan 0.000 0.491 951 A N 0.432 123.220 122.820 -0.053 0.000 1.908 951 A HA 0.024 4.470 4.320 0.210 0.000 0.218 951 A C 2.530 180.101 177.584 -0.021 0.000 1.181 951 A CA 1.716 53.731 52.037 -0.038 0.000 0.627 951 A CB -0.499 18.472 19.000 -0.049 0.000 0.818 951 A HN 0.603 nan 8.150 nan 0.000 0.445 952 L N -2.021 119.185 121.223 -0.028 0.000 2.492 952 L HA 0.037 4.503 4.340 0.210 0.000 0.223 952 L C 0.440 177.322 176.870 0.019 0.000 1.132 952 L CA 0.617 55.457 54.840 0.001 0.000 0.850 952 L CB -0.252 41.802 42.059 -0.008 0.000 0.966 952 L HN 0.370 nan 8.230 nan 0.000 0.454 953 K N -0.443 119.965 120.400 0.013 0.000 3.192 953 K HA -0.136 4.310 4.320 0.210 0.000 0.278 953 K C -0.558 176.057 176.600 0.025 0.000 1.164 953 K CA 0.014 56.312 56.287 0.018 0.000 0.816 953 K CB -1.943 30.566 32.500 0.016 0.000 1.256 953 K HN 0.072 nan 8.250 nan 0.000 0.497 954 V N 1.738 121.677 119.914 0.042 0.000 2.350 954 V HA 0.133 4.379 4.120 0.210 0.000 0.276 954 V C 0.604 176.716 176.094 0.029 0.000 1.028 954 V CA -0.389 61.919 62.300 0.012 0.000 0.860 954 V CB 1.356 33.202 31.823 0.039 0.000 0.990 954 V HN 0.147 nan 8.190 nan 0.000 0.453 955 E N 4.153 124.323 120.200 -0.051 0.000 2.277 955 E HA 0.574 5.050 4.350 0.210 0.000 0.274 955 E C -1.455 175.086 176.600 -0.098 0.000 1.022 955 E CA -0.366 56.048 56.400 0.024 0.000 0.853 955 E CB 1.667 31.376 29.700 0.016 0.000 1.086 955 E HN 0.482 nan 8.360 nan 0.000 0.397 956 F N 2.191 122.190 119.950 0.083 0.000 2.540 956 F HA 0.332 4.979 4.527 0.201 0.000 0.317 956 F C -1.919 173.934 175.800 0.088 0.000 1.104 956 F CA -2.225 55.848 58.000 0.123 0.000 0.913 956 F CB 1.411 40.546 39.000 0.224 0.000 1.170 956 F HN 0.283 nan 8.300 nan 0.000 0.450 957 P HA 0.245 nan 4.420 nan 0.000 0.276 957 P C 0.168 177.550 177.300 0.138 0.000 1.252 957 P CA -0.235 62.947 63.100 0.138 0.000 0.802 957 P CB 1.235 32.992 31.700 0.095 0.000 1.035 958 A N 1.664 124.538 122.820 0.090 0.000 1.917 958 A HA -0.259 4.187 4.320 0.210 0.000 0.219 958 A C 2.161 179.768 177.584 0.039 0.000 1.182 958 A CA 2.570 54.646 52.037 0.066 0.000 0.633 958 A CB -1.273 17.754 19.000 0.045 0.000 0.819 958 A HN 0.586 nan 8.150 nan 0.000 0.448 959 M N -1.059 118.559 119.600 0.029 0.000 2.080 959 M HA -0.084 4.522 4.480 0.210 0.000 0.260 959 M C 1.699 177.952 176.300 -0.078 0.000 1.068 959 M CA 1.700 56.991 55.300 -0.015 0.000 1.109 959 M CB -0.588 32.013 32.600 0.001 0.000 1.342 959 M HN 0.243 nan 8.290 nan 0.000 0.405 960 L N -0.905 120.296 121.223 -0.035 0.000 2.156 960 L HA -0.069 4.397 4.340 0.210 0.000 0.208 960 L C 2.317 179.111 176.870 -0.127 0.000 1.095 960 L CA 1.011 55.782 54.840 -0.116 0.000 0.770 960 L CB -0.816 41.327 42.059 0.138 0.000 0.914 960 L HN 0.169 nan 8.230 nan 0.000 0.439 961 V N -0.614 119.322 119.914 0.036 0.000 2.343 961 V HA -0.307 3.939 4.120 0.210 0.000 0.247 961 V C 2.499 178.547 176.094 -0.077 0.000 1.051 961 V CA 1.867 64.207 62.300 0.066 0.000 1.036 961 V CB -0.515 31.409 31.823 0.169 0.000 0.654 961 V HN 0.547 nan 8.190 nan 0.000 0.451 962 E N 0.123 120.274 120.200 -0.081 0.000 2.051 962 E HA -0.221 4.255 4.350 0.210 0.000 0.192 962 E C 2.212 178.700 176.600 -0.188 0.000 0.991 962 E CA 1.764 58.103 56.400 -0.102 0.000 0.799 962 E CB -0.136 29.521 29.700 -0.072 0.000 0.748 962 E HN 0.610 nan 8.360 nan 0.000 0.449 963 I N 0.696 121.094 120.570 -0.286 0.000 2.163 963 I HA -0.264 4.032 4.170 0.210 0.000 0.240 963 I C 2.426 178.288 176.117 -0.425 0.000 1.081 963 I CA 0.975 62.030 61.300 -0.409 0.000 1.353 963 I CB -0.181 37.380 38.000 -0.730 0.000 1.054 963 I HN 0.179 nan 8.210 nan 0.000 0.407 964 I N -0.037 120.218 120.570 -0.525 0.000 2.394 964 I HA -0.230 4.066 4.170 0.210 0.000 0.251 964 I C 2.531 178.295 176.117 -0.588 0.000 1.136 964 I CA 0.991 61.950 61.300 -0.569 0.000 1.425 964 I CB -0.336 37.082 38.000 -0.970 0.000 1.079 964 I HN 0.119 nan 8.210 nan 0.000 0.425 965 S N 0.248 115.667 115.700 -0.468 0.000 2.399 965 S HA -0.240 4.356 4.470 0.210 0.000 0.231 965 S C 1.627 176.103 174.600 -0.207 0.000 1.022 965 S CA 1.870 59.925 58.200 -0.243 0.000 0.983 965 S CB -0.314 62.837 63.200 -0.081 0.000 0.803 965 S HN 0.565 nan 8.310 nan 0.000 0.480 966 D N 0.344 120.617 120.400 -0.211 0.000 2.149 966 D HA -0.062 4.704 4.640 0.210 0.000 0.206 966 D C 2.183 178.350 176.300 -0.222 0.000 0.967 966 D CA 0.804 54.700 54.000 -0.174 0.000 0.848 966 D CB -0.010 40.704 40.800 -0.144 0.000 0.998 966 D HN 0.085 nan 8.370 nan 0.000 0.474 967 Q N 0.239 119.888 119.800 -0.251 0.000 2.079 967 Q HA -0.079 4.387 4.340 0.210 0.000 0.200 967 Q C 2.460 178.253 176.000 -0.345 0.000 0.974 967 Q CA 0.498 56.155 55.803 -0.243 0.000 0.840 967 Q CB -0.556 28.176 28.738 -0.010 0.000 0.898 967 Q HN 0.431 nan 8.270 nan 0.000 0.430 968 L N 1.585 122.449 121.223 -0.598 0.000 1.971 968 L HA -0.166 4.300 4.340 0.210 0.000 0.215 968 L C -0.638 175.889 176.870 -0.572 0.000 1.072 968 L CA 1.885 56.071 54.840 -1.090 0.000 0.758 968 L CB -1.168 40.319 42.059 -0.953 0.000 0.889 968 L HN 0.174 nan 8.230 nan 0.000 0.433 969 P HA -0.162 nan 4.420 nan 0.000 0.219 969 P C 1.048 178.270 177.300 -0.129 0.000 1.150 969 P CA 1.526 64.515 63.100 -0.186 0.000 0.814 969 P CB -0.033 31.590 31.700 -0.129 0.000 0.787 970 K N -0.200 120.116 120.400 -0.140 0.000 2.001 970 K HA -0.034 4.412 4.320 0.210 0.000 0.208 970 K C 2.220 178.815 176.600 -0.009 0.000 1.048 970 K CA 1.110 57.359 56.287 -0.063 0.000 0.932 970 K CB -0.758 31.676 32.500 -0.109 0.000 0.715 970 K HN -0.042 nan 8.250 nan 0.000 0.437 971 V N 2.080 121.977 119.914 -0.028 0.000 2.295 971 V HA -0.219 4.027 4.120 0.210 0.000 0.246 971 V C 1.954 178.102 176.094 0.090 0.000 1.049 971 V CA 1.766 64.126 62.300 0.100 0.000 1.024 971 V CB -0.410 31.578 31.823 0.274 0.000 0.648 971 V HN 0.328 nan 8.190 nan 0.000 0.447 972 E N 0.605 120.813 120.200 0.013 0.000 2.268 972 E HA -0.140 4.336 4.350 0.210 0.000 0.195 972 E C 2.054 178.672 176.600 0.029 0.000 0.995 972 E CA 1.366 57.787 56.400 0.034 0.000 0.836 972 E CB -0.144 29.543 29.700 -0.023 0.000 0.763 972 E HN 0.735 nan 8.360 nan 0.000 0.491 973 S N -0.847 114.861 115.700 0.014 0.000 2.631 973 S HA 0.205 4.801 4.470 0.210 0.000 0.217 973 S C 1.441 176.063 174.600 0.036 0.000 0.958 973 S CA 0.245 58.457 58.200 0.019 0.000 0.920 973 S CB 0.488 63.692 63.200 0.006 0.000 0.776 973 S HN 0.317 nan 8.310 nan 0.000 0.517 974 G N 2.093 110.925 108.800 0.054 0.000 2.148 974 G HA2 -0.264 3.822 3.960 0.210 0.000 0.254 974 G HA3 -0.264 3.822 3.960 0.210 0.000 0.254 974 G C 0.518 175.458 174.900 0.067 0.000 0.981 974 G CA 0.241 45.377 45.100 0.061 0.000 0.670 974 G HN 0.561 nan 8.290 nan 0.000 0.528 975 N N 0.567 119.317 118.700 0.083 0.000 2.383 975 N HA 0.328 5.194 4.740 0.210 0.000 0.192 975 N C 0.894 176.507 175.510 0.172 0.000 1.141 975 N CA 0.858 53.969 53.050 0.101 0.000 0.851 975 N CB 0.486 39.032 38.487 0.099 0.000 0.976 975 N HN 0.810 nan 8.380 nan 0.000 0.465 976 A N 0.965 123.904 122.820 0.197 0.000 2.260 976 A HA 0.346 4.792 4.320 0.210 0.000 0.314 976 A C 0.095 177.742 177.584 0.105 0.000 1.257 976 A CA -0.547 51.655 52.037 0.274 0.000 0.871 976 A CB 0.842 20.046 19.000 0.340 0.000 1.166 976 A HN 0.049 nan 8.150 nan 0.000 0.522 977 K N 4.195 124.603 120.400 0.012 0.000 2.339 977 K HA 0.514 4.960 4.320 0.210 0.000 0.264 977 K C -2.934 173.619 176.600 -0.079 0.000 0.986 977 K CA -1.987 54.281 56.287 -0.032 0.000 0.866 977 K CB 1.314 33.781 32.500 -0.056 0.000 1.103 977 K HN 0.353 nan 8.250 nan 0.000 0.441 978 P HA 0.147 nan 4.420 nan 0.000 0.279 978 P C -0.997 176.132 177.300 -0.286 0.000 1.239 978 P CA -0.287 62.541 63.100 -0.454 0.000 0.789 978 P CB 0.720 31.866 31.700 -0.925 0.000 0.933 979 L N 3.877 124.980 121.223 -0.200 0.000 2.282 979 L HA 0.449 4.915 4.340 0.210 0.000 0.288 979 L C -0.314 176.481 176.870 -0.126 0.000 1.033 979 L CA -0.676 54.123 54.840 -0.068 0.000 0.807 979 L CB 0.500 42.545 42.059 -0.023 0.000 1.209 979 L HN 0.375 nan 8.230 nan 0.000 0.423 980 Y N 1.198 121.453 120.300 -0.076 0.000 2.549 980 Y HA 0.344 5.019 4.550 0.207 0.000 0.339 980 Y C 0.381 176.146 175.900 -0.224 0.000 1.053 980 Y CA -0.420 57.658 58.100 -0.038 0.000 1.105 980 Y CB 1.559 40.043 38.460 0.040 0.000 1.258 980 Y HN 0.336 nan 8.280 nan 0.000 0.478 981 F N -1.065 118.906 119.950 0.035 0.000 2.446 981 F HA 0.071 4.723 4.527 0.208 0.000 0.292 981 F C 0.969 176.594 175.800 -0.291 0.000 1.096 981 F CA 0.576 58.448 58.000 -0.212 0.000 1.438 981 F CB 0.257 38.964 39.000 -0.487 0.000 1.107 981 F HN 0.438 nan 8.300 nan 0.000 0.546 982 H N 0.000 119.264 119.070 0.323 0.000 2.539 982 H HA 0.000 4.681 4.556 0.209 0.000 0.296 982 H CA 0.000 56.168 56.048 0.200 0.000 1.023 982 H CB 0.000 29.864 29.762 0.170 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496