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 1x86_1_E DATA FIRST_RESID 766 DATA SEQUENCE PPNWQQLVSR EVLLGLKPCE IKRQEVINEL FYTERAHVRT LKVLDQVFYQ DATA SEQUENCE RVSREGILSP SELRKIFSNL EDILQLHIGL NEQMKAVRKR NETSVIDQIG DATA SEQUENCE EDLLTWFSGP GEEKLKHAAA TFCSNQPFAL EMIKSRQKKD SRFQTFVQDA DATA SEQUENCE ESNPLCRRLQ LKDIIPTQMQ RLTKYPLLLD NIAKYTEWPT EREKVKKAAD DATA SEQUENCE HCRQILNFVN QAVKEAENKQ RLEDYQRRLD TXXXXXXXXX XVEELRNLDL DATA SEQUENCE TKRKMIHEGP LVWKVNRDKT IDLYTLLLED ILVLLQKQDD RLVXXXXXXX DATA SEQUENCE XXXXXXXXXX XSPVIKLSTV LVRQVXXXNK ALFVISXXXX XXQIYELVAQ DATA SEQUENCE TVSEKTVWQD LICRMAASVK EQS 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 766 P HA 0.000 nan 4.420 nan 0.000 0.216 766 P C 0.000 177.259 177.300 -0.068 0.000 1.155 766 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 766 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 767 P HA 0.417 nan 4.420 nan 0.000 0.300 767 P C -0.316 177.010 177.300 0.043 0.000 1.326 767 P CA -0.229 62.841 63.100 -0.050 0.000 0.844 767 P CB 1.456 33.106 31.700 -0.083 0.000 0.992 768 N N 0.523 119.263 118.700 0.066 0.000 2.424 768 N HA 0.051 4.792 4.740 0.001 0.000 0.257 768 N C 0.353 175.968 175.510 0.176 0.000 1.250 768 N CA -0.884 52.244 53.050 0.130 0.000 0.946 768 N CB 0.718 39.258 38.487 0.087 0.000 1.175 768 N HN 0.528 nan 8.380 nan 0.000 0.477 769 W N 0.623 121.957 121.300 0.058 0.000 2.481 769 W HA 0.058 4.719 4.660 0.001 0.000 0.293 769 W C 2.022 178.559 176.519 0.031 0.000 1.201 769 W CA 0.902 58.279 57.345 0.054 0.000 1.328 769 W CB -0.155 29.327 29.460 0.037 0.000 1.112 769 W HN 0.646 nan 8.180 nan 0.000 0.546 770 Q N 0.170 119.937 119.800 -0.054 0.000 2.197 770 Q HA -0.256 4.085 4.340 0.001 0.000 0.207 770 Q C 1.706 177.492 176.000 -0.357 0.000 0.984 770 Q CA 1.830 57.454 55.803 -0.298 0.000 0.869 770 Q CB -0.415 28.306 28.738 -0.029 0.000 0.906 770 Q HN 0.426 nan 8.270 nan 0.000 0.426 771 Q N -0.165 119.505 119.800 -0.217 0.000 2.265 771 Q HA 0.076 4.417 4.340 0.001 0.000 0.217 771 Q C 0.846 176.732 176.000 -0.190 0.000 0.916 771 Q CA 0.049 55.753 55.803 -0.165 0.000 0.948 771 Q CB 0.330 29.016 28.738 -0.085 0.000 1.020 771 Q HN 0.411 nan 8.270 nan 0.000 0.462 772 L N -0.931 120.099 121.223 -0.321 0.000 2.556 772 L HA 0.177 4.518 4.340 0.001 0.000 0.226 772 L C 0.244 176.955 176.870 -0.265 0.000 1.089 772 L CA 0.062 54.740 54.840 -0.270 0.000 0.864 772 L CB 0.763 42.639 42.059 -0.305 0.000 1.067 772 L HN -0.019 nan 8.230 nan 0.000 0.477 773 V N -2.151 117.557 119.914 -0.343 0.000 3.046 773 V HA 0.357 4.478 4.120 0.001 0.000 0.316 773 V C 0.313 176.306 176.094 -0.169 0.000 1.104 773 V CA -1.061 61.085 62.300 -0.258 0.000 1.006 773 V CB 1.765 33.380 31.823 -0.346 0.000 1.058 773 V HN 0.084 nan 8.190 nan 0.000 0.440 774 S N 0.741 116.378 115.700 -0.105 0.000 2.566 774 S HA 0.041 4.512 4.470 0.001 0.000 0.280 774 S C 1.145 175.706 174.600 -0.066 0.000 1.343 774 S CA 0.279 58.438 58.200 -0.068 0.000 1.036 774 S CB 0.499 63.677 63.200 -0.038 0.000 0.866 774 S HN 0.786 nan 8.310 nan 0.000 0.526 775 R N 1.652 122.123 120.500 -0.048 0.000 2.152 775 R HA -0.026 4.315 4.340 0.001 0.000 0.232 775 R C 1.575 177.863 176.300 -0.019 0.000 1.117 775 R CA 1.912 57.991 56.100 -0.035 0.000 0.981 775 R CB -0.261 30.023 30.300 -0.026 0.000 0.870 775 R HN 0.726 nan 8.270 nan 0.000 0.451 776 E N -1.106 119.085 120.200 -0.015 0.000 2.318 776 E HA 0.013 4.364 4.350 0.001 0.000 0.193 776 E C 1.714 178.318 176.600 0.006 0.000 0.998 776 E CA 0.678 57.077 56.400 -0.002 0.000 0.859 776 E CB 0.177 29.877 29.700 -0.001 0.000 0.812 776 E HN 0.098 nan 8.360 nan 0.000 0.492 777 V N 0.661 120.576 119.914 0.001 0.000 2.453 777 V HA -0.161 3.960 4.120 0.001 0.000 0.247 777 V C 2.058 178.176 176.094 0.039 0.000 1.048 777 V CA 1.174 63.486 62.300 0.021 0.000 1.049 777 V CB -0.407 31.423 31.823 0.011 0.000 0.672 777 V HN 0.229 nan 8.190 nan 0.000 0.457 778 L N -0.704 120.528 121.223 0.015 0.000 2.156 778 L HA -0.094 4.247 4.340 0.001 0.000 0.208 778 L C 2.341 179.234 176.870 0.039 0.000 1.095 778 L CA 0.902 55.766 54.840 0.040 0.000 0.770 778 L CB -0.500 41.562 42.059 0.004 0.000 0.914 778 L HN 0.312 nan 8.230 nan 0.000 0.439 779 L N 0.143 121.379 121.223 0.022 0.000 2.217 779 L HA 0.024 4.365 4.340 0.001 0.000 0.211 779 L C 2.125 179.011 176.870 0.027 0.000 1.107 779 L CA 1.460 56.312 54.840 0.020 0.000 0.783 779 L CB -0.601 41.464 42.059 0.011 0.000 0.919 779 L HN 0.106 nan 8.230 nan 0.000 0.442 780 G N -1.083 107.737 108.800 0.034 0.000 2.985 780 G HA2 0.144 4.105 3.960 0.001 0.000 0.209 780 G HA3 0.144 4.105 3.960 0.001 0.000 0.209 780 G C 0.554 175.486 174.900 0.052 0.000 1.165 780 G CA -0.137 44.987 45.100 0.040 0.000 0.776 780 G HN 0.261 nan 8.290 nan 0.000 0.541 781 L N -0.473 120.787 121.223 0.063 0.000 2.332 781 L HA 0.458 4.799 4.340 0.001 0.000 0.269 781 L C 0.728 177.626 176.870 0.046 0.000 1.016 781 L CA -1.036 53.846 54.840 0.069 0.000 0.809 781 L CB 1.641 43.766 42.059 0.111 0.000 1.280 781 L HN -0.106 nan 8.230 nan 0.000 0.447 782 K N 0.977 121.397 120.400 0.033 0.000 2.284 782 K HA 0.092 4.413 4.320 0.001 0.000 0.243 782 K C -1.586 175.017 176.600 0.004 0.000 1.075 782 K CA -0.703 55.591 56.287 0.010 0.000 0.868 782 K CB 0.205 32.702 32.500 -0.004 0.000 1.157 782 K HN 0.355 nan 8.250 nan 0.000 0.512 783 P HA 0.004 nan 4.420 nan 0.000 0.218 783 P C 1.376 178.639 177.300 -0.061 0.000 1.147 783 P CA 0.925 64.012 63.100 -0.023 0.000 0.863 783 P CB -0.025 31.665 31.700 -0.017 0.000 0.812 784 C N -0.721 118.547 119.300 -0.053 0.000 2.495 784 C HA 0.170 4.631 4.460 0.001 0.000 0.275 784 C C 2.650 177.569 174.990 -0.120 0.000 1.392 784 C CA 0.584 59.545 59.018 -0.095 0.000 1.766 784 C CB -1.561 26.214 27.740 0.059 0.000 1.933 784 C HN 0.079 nan 8.230 nan 0.000 0.519 785 E N 1.823 121.987 120.200 -0.060 0.000 2.110 785 E HA -0.102 4.249 4.350 0.001 0.000 0.193 785 E C 1.781 178.312 176.600 -0.115 0.000 0.988 785 E CA 1.447 57.812 56.400 -0.057 0.000 0.804 785 E CB -0.725 28.969 29.700 -0.009 0.000 0.745 785 E HN 0.741 nan 8.360 nan 0.000 0.458 786 I N 0.358 120.885 120.570 -0.072 0.000 2.099 786 I HA -0.311 3.860 4.170 0.001 0.000 0.239 786 I C 2.362 178.353 176.117 -0.211 0.000 1.066 786 I CA 1.588 62.862 61.300 -0.044 0.000 1.324 786 I CB -0.202 37.837 38.000 0.066 0.000 1.037 786 I HN 0.063 nan 8.210 nan 0.000 0.401 787 K N 0.066 120.269 120.400 -0.328 0.000 2.360 787 K HA -0.232 4.089 4.320 0.001 0.000 0.201 787 K C 2.094 178.362 176.600 -0.552 0.000 1.046 787 K CA 1.055 56.978 56.287 -0.606 0.000 0.940 787 K CB -0.099 31.657 32.500 -1.240 0.000 0.748 787 K HN 0.256 nan 8.250 nan 0.000 0.465 788 R N 0.123 120.421 120.500 -0.336 0.000 2.048 788 R HA -0.075 4.265 4.340 0.001 0.000 0.224 788 R C 1.858 177.966 176.300 -0.321 0.000 1.163 788 R CA 0.921 56.931 56.100 -0.152 0.000 0.956 788 R CB -0.116 30.141 30.300 -0.071 0.000 0.849 788 R HN 0.031 nan 8.270 nan 0.000 0.435 789 Q N 0.720 120.202 119.800 -0.531 0.000 2.290 789 Q HA -0.216 4.125 4.340 0.001 0.000 0.211 789 Q C 1.795 177.221 176.000 -0.957 0.000 0.991 789 Q CA 1.537 56.775 55.803 -0.941 0.000 0.893 789 Q CB -0.110 27.549 28.738 -1.800 0.000 0.913 789 Q HN 0.487 nan 8.270 nan 0.000 0.428 790 E N -0.291 119.555 120.200 -0.591 0.000 2.031 790 E HA -0.110 4.241 4.350 0.001 0.000 0.193 790 E C 2.244 178.712 176.600 -0.221 0.000 0.994 790 E CA 1.038 57.285 56.400 -0.255 0.000 0.800 790 E CB -0.228 29.414 29.700 -0.097 0.000 0.752 790 E HN 0.186 nan 8.360 nan 0.000 0.447 791 V N 1.930 121.731 119.914 -0.189 0.000 2.261 791 V HA -0.236 3.885 4.120 0.001 0.000 0.246 791 V C 2.549 178.499 176.094 -0.239 0.000 1.047 791 V CA 1.412 63.630 62.300 -0.137 0.000 1.015 791 V CB -0.526 31.281 31.823 -0.027 0.000 0.642 791 V HN 0.200 nan 8.190 nan 0.000 0.446 792 I N 0.649 121.033 120.570 -0.310 0.000 2.236 792 I HA -0.360 3.811 4.170 0.001 0.000 0.249 792 I C 2.518 178.163 176.117 -0.787 0.000 1.102 792 I CA 2.128 63.127 61.300 -0.502 0.000 1.365 792 I CB -0.482 37.220 38.000 -0.497 0.000 1.051 792 I HN 0.484 nan 8.210 nan 0.000 0.420 793 N N 0.550 118.919 118.700 -0.551 0.000 2.171 793 N HA -0.229 4.511 4.740 0.001 0.000 0.184 793 N C 1.879 177.131 175.510 -0.429 0.000 1.021 793 N CA 1.115 53.950 53.050 -0.357 0.000 0.854 793 N CB 0.040 38.492 38.487 -0.058 0.000 0.994 793 N HN 0.409 nan 8.380 nan 0.000 0.426 794 E N 0.333 120.242 120.200 -0.484 0.000 2.268 794 E HA -0.153 4.198 4.350 0.001 0.000 0.195 794 E C 2.049 178.331 176.600 -0.530 0.000 0.995 794 E CA 0.258 56.181 56.400 -0.796 0.000 0.836 794 E CB 0.074 29.541 29.700 -0.387 0.000 0.763 794 E HN 0.235 nan 8.360 nan 0.000 0.491 795 L N 0.268 121.322 121.223 -0.282 0.000 2.017 795 L HA -0.147 4.194 4.340 0.001 0.000 0.208 795 L C 1.794 178.779 176.870 0.192 0.000 1.073 795 L CA 1.634 56.469 54.840 -0.007 0.000 0.745 795 L CB -0.536 41.574 42.059 0.085 0.000 0.894 795 L HN 0.116 nan 8.230 nan 0.000 0.432 796 F N -0.343 119.573 119.950 -0.057 0.000 2.060 796 F HA -0.169 4.359 4.527 0.001 0.000 0.295 796 F C 2.654 178.479 175.800 0.041 0.000 1.120 796 F CA 1.363 59.373 58.000 0.016 0.000 1.205 796 F CB -1.966 37.075 39.000 0.070 0.000 0.986 796 F HN 0.339 nan 8.300 nan 0.000 0.470 797 Y N 0.187 120.655 120.300 0.280 0.000 2.181 797 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 797 Y C 2.160 178.138 175.900 0.129 0.000 1.146 797 Y CA 1.397 59.599 58.100 0.171 0.000 1.164 797 Y CB -2.274 36.269 38.460 0.138 0.000 0.982 797 Y HN -0.031 nan 8.280 nan 0.000 0.515 798 T N -0.070 114.551 114.554 0.112 0.000 2.929 798 T HA -0.170 4.181 4.350 0.001 0.000 0.271 798 T C 1.485 176.261 174.700 0.127 0.000 1.085 798 T CA 1.536 63.718 62.100 0.136 0.000 1.125 798 T CB -0.238 68.625 68.868 -0.008 0.000 0.874 798 T HN 0.365 nan 8.240 nan 0.000 0.494 799 E N 1.599 121.891 120.200 0.152 0.000 2.028 799 E HA -0.027 4.323 4.350 0.001 0.000 0.191 799 E C 2.317 179.004 176.600 0.145 0.000 0.988 799 E CA 1.067 57.566 56.400 0.165 0.000 0.799 799 E CB -0.197 29.595 29.700 0.153 0.000 0.755 799 E HN 0.325 nan 8.360 nan 0.000 0.447 800 R N -0.248 120.332 120.500 0.135 0.000 2.119 800 R HA -0.210 4.131 4.340 0.001 0.000 0.246 800 R C 2.166 178.530 176.300 0.106 0.000 1.146 800 R CA 1.698 57.863 56.100 0.109 0.000 0.962 800 R CB -0.470 29.904 30.300 0.124 0.000 0.863 800 R HN 0.253 nan 8.270 nan 0.000 0.442 801 A N -0.571 122.335 122.820 0.144 0.000 1.908 801 A HA -0.244 4.077 4.320 0.001 0.000 0.218 801 A C 1.981 179.627 177.584 0.103 0.000 1.181 801 A CA 1.964 54.074 52.037 0.122 0.000 0.627 801 A CB -0.792 18.300 19.000 0.153 0.000 0.818 801 A HN 0.600 nan 8.150 nan 0.000 0.445 802 H N -0.618 118.445 119.070 -0.010 0.000 2.395 802 H HA 0.020 4.576 4.556 0.001 0.000 0.299 802 H C 1.787 177.069 175.328 -0.076 0.000 1.070 802 H CA 1.543 57.543 56.048 -0.080 0.000 1.356 802 H CB -0.211 29.445 29.762 -0.176 0.000 1.401 802 H HN 0.112 nan 8.280 nan 0.000 0.524 803 V N 0.865 120.730 119.914 -0.082 0.000 2.343 803 V HA -0.236 3.885 4.120 0.001 0.000 0.247 803 V C 2.718 178.758 176.094 -0.091 0.000 1.051 803 V CA 2.113 64.348 62.300 -0.108 0.000 1.036 803 V CB -0.515 31.302 31.823 -0.009 0.000 0.654 803 V HN 0.410 nan 8.190 nan 0.000 0.451 804 R N -0.284 120.197 120.500 -0.032 0.000 2.091 804 R HA -0.168 4.172 4.340 0.001 0.000 0.238 804 R C 2.354 178.646 176.300 -0.012 0.000 1.136 804 R CA 2.092 58.189 56.100 -0.004 0.000 0.959 804 R CB -0.502 29.812 30.300 0.023 0.000 0.856 804 R HN 0.516 nan 8.270 nan 0.000 0.437 805 T N 1.390 115.921 114.554 -0.039 0.000 2.867 805 T HA -0.043 4.308 4.350 0.001 0.000 0.268 805 T C 1.783 176.441 174.700 -0.069 0.000 1.057 805 T CA 0.810 62.890 62.100 -0.032 0.000 1.136 805 T CB -0.002 68.859 68.868 -0.012 0.000 0.874 805 T HN 0.179 nan 8.240 nan 0.000 0.466 806 L N 0.234 121.347 121.223 -0.183 0.000 2.093 806 L HA -0.023 4.318 4.340 0.001 0.000 0.208 806 L C 2.610 179.466 176.870 -0.024 0.000 1.085 806 L CA 1.244 56.001 54.840 -0.137 0.000 0.755 806 L CB -0.366 41.550 42.059 -0.239 0.000 0.904 806 L HN 0.196 nan 8.230 nan 0.000 0.435 807 K N -0.407 119.983 120.400 -0.016 0.000 2.097 807 K HA -0.121 4.199 4.320 0.001 0.000 0.205 807 K C 2.077 178.723 176.600 0.078 0.000 1.050 807 K CA 0.843 57.146 56.287 0.027 0.000 0.938 807 K CB -0.100 32.410 32.500 0.017 0.000 0.718 807 K HN 0.025 nan 8.250 nan 0.000 0.442 808 V N 1.543 121.511 119.914 0.089 0.000 2.231 808 V HA -0.287 3.833 4.120 0.001 0.000 0.248 808 V C 2.186 178.454 176.094 0.291 0.000 1.054 808 V CA 1.740 64.139 62.300 0.165 0.000 1.015 808 V CB -0.349 31.570 31.823 0.160 0.000 0.638 808 V HN 0.283 nan 8.190 nan 0.000 0.444 809 L N 0.312 121.675 121.223 0.234 0.000 2.013 809 L HA -0.246 4.095 4.340 0.001 0.000 0.212 809 L C 2.108 179.191 176.870 0.355 0.000 1.073 809 L CA 2.739 57.746 54.840 0.280 0.000 0.753 809 L CB -0.782 41.390 42.059 0.189 0.000 0.890 809 L HN 0.550 nan 8.230 nan 0.000 0.432 810 D N -1.531 118.997 120.400 0.214 0.000 2.075 810 D HA -0.207 4.434 4.640 0.001 0.000 0.196 810 D C 2.009 178.414 176.300 0.175 0.000 0.985 810 D CA 1.584 55.683 54.000 0.166 0.000 0.834 810 D CB -0.046 40.814 40.800 0.100 0.000 0.987 810 D HN 0.490 nan 8.370 nan 0.000 0.452 811 Q N -0.788 119.097 119.800 0.141 0.000 2.424 811 Q HA 0.096 4.437 4.340 0.001 0.000 0.204 811 Q C 1.431 177.473 176.000 0.070 0.000 0.933 811 Q CA 0.217 56.073 55.803 0.088 0.000 0.929 811 Q CB 1.038 29.811 28.738 0.058 0.000 1.037 811 Q HN 0.222 nan 8.270 nan 0.000 0.511 812 V N -0.755 119.231 119.914 0.119 0.000 3.643 812 V HA 0.111 4.231 4.120 0.001 0.000 0.280 812 V C 0.529 176.460 176.094 -0.271 0.000 1.351 812 V CA 0.794 63.048 62.300 -0.076 0.000 1.073 812 V CB -0.027 31.732 31.823 -0.106 0.000 0.863 812 V HN 0.229 nan 8.190 nan 0.000 0.436 813 F N -2.396 117.664 119.950 0.185 0.000 1.939 813 F HA 0.190 4.718 4.527 0.001 0.000 0.225 813 F C 1.879 177.748 175.800 0.115 0.000 1.213 813 F CA 0.168 58.396 58.000 0.380 0.000 1.303 813 F CB -0.582 38.743 39.000 0.542 0.000 1.808 813 F HN -0.056 nan 8.300 nan 0.000 0.329 814 Y N 1.850 121.985 120.300 -0.275 0.000 2.062 814 Y HA -0.384 4.166 4.550 0.001 0.000 0.276 814 Y C 2.618 178.340 175.900 -0.297 0.000 1.189 814 Y CA 2.514 60.078 58.100 -0.893 0.000 1.130 814 Y CB -0.709 37.016 38.460 -1.225 0.000 0.959 814 Y HN 0.184 nan 8.280 nan 0.000 0.499 815 Q N 0.244 119.884 119.800 -0.267 0.000 2.077 815 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 815 Q C 2.262 178.103 176.000 -0.266 0.000 0.989 815 Q CA 2.052 57.696 55.803 -0.266 0.000 0.853 815 Q CB -0.207 28.507 28.738 -0.039 0.000 0.907 815 Q HN 0.357 nan 8.270 nan 0.000 0.418 816 R N -0.892 119.526 120.500 -0.136 0.000 2.052 816 R HA 0.027 4.368 4.340 0.001 0.000 0.226 816 R C 2.273 178.442 176.300 -0.218 0.000 1.145 816 R CA 1.110 57.157 56.100 -0.088 0.000 0.952 816 R CB -1.363 28.980 30.300 0.071 0.000 0.847 816 R HN 0.280 nan 8.270 nan 0.000 0.431 817 V N 1.370 121.057 119.914 -0.379 0.000 2.688 817 V HA -0.219 3.902 4.120 0.001 0.000 0.256 817 V C 2.412 178.271 176.094 -0.392 0.000 1.084 817 V CA 2.147 63.995 62.300 -0.755 0.000 1.103 817 V CB -0.358 30.811 31.823 -1.091 0.000 0.688 817 V HN 0.346 nan 8.190 nan 0.000 0.480 818 S N -0.062 115.413 115.700 -0.375 0.000 2.368 818 S HA -0.199 4.272 4.470 0.001 0.000 0.225 818 S C 2.048 176.519 174.600 -0.214 0.000 1.030 818 S CA 1.919 59.922 58.200 -0.329 0.000 0.999 818 S CB -0.237 62.629 63.200 -0.557 0.000 0.844 818 S HN 0.746 nan 8.310 nan 0.000 0.459 819 R N 0.203 120.583 120.500 -0.201 0.000 2.161 819 R HA 0.168 4.509 4.340 0.001 0.000 0.213 819 R C 2.169 178.406 176.300 -0.105 0.000 1.055 819 R CA 0.922 56.944 56.100 -0.130 0.000 0.996 819 R CB -0.241 29.993 30.300 -0.109 0.000 0.901 819 R HN 0.274 nan 8.270 nan 0.000 0.456 820 E N 0.402 120.523 120.200 -0.132 0.000 2.219 820 E HA -0.103 4.247 4.350 0.001 0.000 0.198 820 E C 0.769 177.325 176.600 -0.073 0.000 0.998 820 E CA 1.345 57.684 56.400 -0.102 0.000 0.818 820 E CB -0.233 29.377 29.700 -0.150 0.000 0.741 820 E HN 0.487 nan 8.360 nan 0.000 0.477 821 G N -0.285 108.466 108.800 -0.081 0.000 2.289 821 G HA2 -0.268 3.692 3.960 0.001 0.000 0.280 821 G HA3 -0.268 3.692 3.960 0.001 0.000 0.280 821 G C 0.574 175.457 174.900 -0.029 0.000 1.089 821 G CA 0.498 45.569 45.100 -0.049 0.000 0.939 821 G HN 0.316 nan 8.290 nan 0.000 0.499 822 I N -1.381 119.172 120.570 -0.029 0.000 3.172 822 I HA 0.241 4.412 4.170 0.001 0.000 0.278 822 I C 0.871 176.998 176.117 0.016 0.000 1.174 822 I CA 0.565 61.878 61.300 0.021 0.000 1.445 822 I CB 0.063 38.111 38.000 0.080 0.000 1.175 822 I HN 0.193 nan 8.210 nan 0.000 0.447 823 L N -0.697 120.528 121.223 0.003 0.000 2.341 823 L HA 0.479 4.819 4.340 0.001 0.000 0.267 823 L C 0.435 177.302 176.870 -0.005 0.000 1.009 823 L CA -0.647 54.182 54.840 -0.018 0.000 0.819 823 L CB 1.271 43.312 42.059 -0.031 0.000 1.323 823 L HN -0.026 nan 8.230 nan 0.000 0.425 824 S N 0.877 116.571 115.700 -0.010 0.000 2.587 824 S HA 0.283 4.754 4.470 0.001 0.000 0.260 824 S C -1.727 172.887 174.600 0.022 0.000 1.353 824 S CA -0.510 57.690 58.200 -0.000 0.000 0.995 824 S CB 0.165 63.361 63.200 -0.008 0.000 0.912 824 S HN 0.697 nan 8.310 nan 0.000 0.568 825 P HA 0.110 nan 4.420 nan 0.000 0.249 825 P C 1.073 178.414 177.300 0.069 0.000 1.229 825 P CA 0.512 63.646 63.100 0.056 0.000 0.788 825 P CB -0.041 31.686 31.700 0.044 0.000 1.072 826 S N -0.449 115.274 115.700 0.039 0.000 2.468 826 S HA 0.054 4.525 4.470 0.001 0.000 0.226 826 S C 1.843 176.456 174.600 0.022 0.000 1.051 826 S CA 0.129 58.346 58.200 0.027 0.000 0.943 826 S CB -0.913 62.287 63.200 0.001 0.000 0.810 826 S HN -0.010 nan 8.310 nan 0.000 0.509 827 E N 1.160 121.364 120.200 0.008 0.000 2.267 827 E HA -0.042 4.309 4.350 0.001 0.000 0.197 827 E C 1.751 178.375 176.600 0.040 0.000 0.998 827 E CA 1.030 57.425 56.400 -0.009 0.000 0.830 827 E CB -0.355 29.319 29.700 -0.044 0.000 0.751 827 E HN 0.523 nan 8.360 nan 0.000 0.491 828 L N -0.130 121.162 121.223 0.115 0.000 2.095 828 L HA -0.098 4.242 4.340 0.001 0.000 0.204 828 L C 2.495 179.536 176.870 0.286 0.000 1.080 828 L CA 0.859 55.861 54.840 0.269 0.000 0.759 828 L CB -0.086 42.163 42.059 0.316 0.000 0.914 828 L HN 0.000 nan 8.230 nan 0.000 0.439 829 R N 0.027 120.629 120.500 0.170 0.000 2.075 829 R HA -0.212 4.128 4.340 0.001 0.000 0.232 829 R C 2.264 178.592 176.300 0.048 0.000 1.126 829 R CA 1.437 57.608 56.100 0.117 0.000 0.963 829 R CB -0.146 30.191 30.300 0.063 0.000 0.858 829 R HN 0.071 nan 8.270 nan 0.000 0.435 830 K N 0.832 121.235 120.400 0.005 0.000 2.152 830 K HA -0.137 4.184 4.320 0.001 0.000 0.206 830 K C 1.561 178.124 176.600 -0.063 0.000 1.048 830 K CA 1.316 57.576 56.287 -0.044 0.000 0.933 830 K CB -0.090 32.374 32.500 -0.059 0.000 0.721 830 K HN 0.116 nan 8.250 nan 0.000 0.447 831 I N -0.874 119.647 120.570 -0.082 0.000 2.330 831 I HA -0.134 4.036 4.170 0.001 0.000 0.229 831 I C 1.422 177.350 176.117 -0.316 0.000 1.063 831 I CA 0.932 62.069 61.300 -0.271 0.000 1.367 831 I CB -0.222 37.510 38.000 -0.446 0.000 1.158 831 I HN 0.014 nan 8.210 nan 0.000 0.411 832 F N 1.632 121.623 119.950 0.069 0.000 2.748 832 F HA -0.089 4.439 4.527 0.002 0.000 0.299 832 F C 1.943 177.761 175.800 0.031 0.000 1.154 832 F CA 0.516 58.552 58.000 0.060 0.000 1.446 832 F CB -0.934 38.107 39.000 0.068 0.000 1.112 832 F HN 0.270 nan 8.300 nan 0.000 0.584 833 S N 1.316 117.088 115.700 0.120 0.000 4.150 833 S HA -0.424 4.047 4.470 0.001 0.000 0.541 833 S C 1.007 175.690 174.600 0.139 0.000 1.860 833 S CA 1.575 59.827 58.200 0.087 0.000 4.226 833 S CB -1.439 61.762 63.200 0.002 0.000 0.445 833 S HN 0.563 nan 8.310 nan 0.000 0.470 834 N N 2.534 121.377 118.700 0.238 0.000 2.275 834 N HA 0.335 5.076 4.740 0.001 0.000 0.236 834 N C 1.012 176.625 175.510 0.173 0.000 1.154 834 N CA 0.407 53.560 53.050 0.171 0.000 0.866 834 N CB 0.251 38.829 38.487 0.151 0.000 1.093 834 N HN 0.609 nan 8.380 nan 0.000 0.515 835 L N 0.876 122.266 121.223 0.279 0.000 2.171 835 L HA -0.227 4.114 4.340 0.001 0.000 0.216 835 L C 1.962 178.824 176.870 -0.014 0.000 1.084 835 L CA 1.962 56.894 54.840 0.153 0.000 0.771 835 L CB -0.567 41.656 42.059 0.273 0.000 0.890 835 L HN 0.210 nan 8.230 nan 0.000 0.437 836 E N -0.547 119.619 120.200 -0.057 0.000 2.274 836 E HA -0.155 4.196 4.350 0.001 0.000 0.194 836 E C 1.706 178.288 176.600 -0.031 0.000 0.996 836 E CA 1.061 57.425 56.400 -0.060 0.000 0.840 836 E CB -0.189 29.463 29.700 -0.081 0.000 0.772 836 E HN 0.612 nan 8.360 nan 0.000 0.491 837 D N 0.024 120.416 120.400 -0.013 0.000 2.077 837 D HA -0.124 4.517 4.640 0.001 0.000 0.197 837 D C 2.112 178.390 176.300 -0.037 0.000 0.983 837 D CA 1.769 55.761 54.000 -0.013 0.000 0.841 837 D CB -0.484 40.326 40.800 0.016 0.000 0.992 837 D HN 0.431 nan 8.370 nan 0.000 0.450 838 I N -0.466 120.078 120.570 -0.044 0.000 2.286 838 I HA -0.184 3.986 4.170 0.001 0.000 0.248 838 I C 2.356 178.469 176.117 -0.006 0.000 1.115 838 I CA 0.896 62.163 61.300 -0.056 0.000 1.392 838 I CB -0.418 37.517 38.000 -0.108 0.000 1.065 838 I HN -0.040 nan 8.210 nan 0.000 0.418 839 L N 1.477 122.676 121.223 -0.040 0.000 1.971 839 L HA -0.238 4.103 4.340 0.001 0.000 0.215 839 L C 2.592 179.455 176.870 -0.011 0.000 1.072 839 L CA 1.995 56.822 54.840 -0.021 0.000 0.758 839 L CB -1.305 40.731 42.059 -0.038 0.000 0.889 839 L HN 0.310 nan 8.230 nan 0.000 0.433 840 Q N -0.685 119.095 119.800 -0.032 0.000 2.291 840 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 840 Q C 2.173 178.133 176.000 -0.067 0.000 0.976 840 Q CA 1.422 57.201 55.803 -0.039 0.000 0.875 840 Q CB -0.356 28.361 28.738 -0.036 0.000 0.927 840 Q HN 0.534 nan 8.270 nan 0.000 0.450 841 L N 0.036 121.196 121.223 -0.104 0.000 1.950 841 L HA -0.165 4.175 4.340 0.001 0.000 0.210 841 L C 2.276 179.021 176.870 -0.209 0.000 1.079 841 L CA 1.672 56.392 54.840 -0.200 0.000 0.754 841 L CB -0.631 41.234 42.059 -0.323 0.000 0.889 841 L HN 0.245 nan 8.230 nan 0.000 0.433 842 H N -0.412 118.634 119.070 -0.041 0.000 2.457 842 H HA -0.142 4.415 4.556 0.001 0.000 0.297 842 H C 2.416 177.706 175.328 -0.062 0.000 1.092 842 H CA 1.892 57.928 56.048 -0.020 0.000 1.309 842 H CB -0.343 29.470 29.762 0.084 0.000 1.382 842 H HN 0.410 nan 8.280 nan 0.000 0.535 843 I N 0.308 120.902 120.570 0.040 0.000 2.151 843 I HA -0.246 3.925 4.170 0.001 0.000 0.243 843 I C 2.733 178.813 176.117 -0.062 0.000 1.080 843 I CA 1.527 62.819 61.300 -0.013 0.000 1.339 843 I CB -0.321 37.667 38.000 -0.020 0.000 1.039 843 I HN 0.268 nan 8.210 nan 0.000 0.409 844 G N 0.087 108.830 108.800 -0.095 0.000 2.394 844 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 844 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 844 G C 1.546 176.322 174.900 -0.206 0.000 1.165 844 G CA 0.186 45.210 45.100 -0.126 0.000 0.784 844 G HN 0.182 nan 8.290 nan 0.000 0.535 845 L N 1.608 122.672 121.223 -0.266 0.000 1.971 845 L HA -0.143 4.198 4.340 0.001 0.000 0.215 845 L C 2.324 178.919 176.870 -0.459 0.000 1.072 845 L CA 2.267 56.828 54.840 -0.464 0.000 0.758 845 L CB -0.910 40.938 42.059 -0.351 0.000 0.889 845 L HN 0.354 nan 8.230 nan 0.000 0.433 846 N N -1.006 117.550 118.700 -0.239 0.000 2.289 846 N HA -0.196 4.545 4.740 0.001 0.000 0.184 846 N C 1.538 176.927 175.510 -0.201 0.000 1.016 846 N CA 0.816 53.746 53.050 -0.199 0.000 0.872 846 N CB 0.106 38.553 38.487 -0.067 0.000 0.973 846 N HN 0.427 nan 8.380 nan 0.000 0.433 847 E N 0.694 120.792 120.200 -0.170 0.000 2.208 847 E HA -0.105 4.246 4.350 0.001 0.000 0.193 847 E C 1.597 178.116 176.600 -0.134 0.000 0.988 847 E CA 0.743 57.068 56.400 -0.125 0.000 0.828 847 E CB 0.112 29.760 29.700 -0.087 0.000 0.763 847 E HN 0.614 nan 8.360 nan 0.000 0.478 848 Q N -0.738 118.942 119.800 -0.199 0.000 2.250 848 Q HA 0.088 4.429 4.340 0.001 0.000 0.200 848 Q C 2.124 178.044 176.000 -0.134 0.000 0.941 848 Q CA 0.445 56.184 55.803 -0.108 0.000 0.872 848 Q CB 0.079 28.792 28.738 -0.041 0.000 0.965 848 Q HN 0.196 nan 8.270 nan 0.000 0.480 849 M N 1.400 120.748 119.600 -0.419 0.000 2.059 849 M HA -0.193 4.288 4.480 0.001 0.000 0.259 849 M C 2.246 178.237 176.300 -0.515 0.000 1.072 849 M CA 1.685 56.594 55.300 -0.652 0.000 1.117 849 M CB -0.231 31.838 32.600 -0.886 0.000 1.320 849 M HN 0.029 nan 8.290 nan 0.000 0.408 850 K N 0.513 120.719 120.400 -0.324 0.000 2.360 850 K HA -0.047 4.274 4.320 0.001 0.000 0.201 850 K C 1.675 178.223 176.600 -0.088 0.000 1.046 850 K CA 1.332 57.519 56.287 -0.168 0.000 0.945 850 K CB -0.252 32.197 32.500 -0.085 0.000 0.750 850 K HN 0.278 nan 8.250 nan 0.000 0.464 851 A N 1.507 124.278 122.820 -0.081 0.000 1.930 851 A HA -0.050 4.271 4.320 0.001 0.000 0.217 851 A C 2.296 179.893 177.584 0.021 0.000 1.175 851 A CA 1.341 53.370 52.037 -0.015 0.000 0.627 851 A CB -0.560 18.444 19.000 0.006 0.000 0.815 851 A HN 0.153 nan 8.150 nan 0.000 0.443 852 V N -0.065 119.864 119.914 0.025 0.000 2.343 852 V HA -0.276 3.845 4.120 0.001 0.000 0.247 852 V C 2.642 178.806 176.094 0.117 0.000 1.051 852 V CA 2.310 64.672 62.300 0.103 0.000 1.036 852 V CB -0.784 31.160 31.823 0.202 0.000 0.654 852 V HN 0.525 nan 8.190 nan 0.000 0.451 853 R N 0.464 121.015 120.500 0.085 0.000 2.096 853 R HA -0.179 4.161 4.340 0.001 0.000 0.235 853 R C 2.418 178.786 176.300 0.114 0.000 1.127 853 R CA 1.751 57.944 56.100 0.155 0.000 0.968 853 R CB -0.293 30.099 30.300 0.153 0.000 0.861 853 R HN 0.710 nan 8.270 nan 0.000 0.440 854 K N 0.289 120.731 120.400 0.070 0.000 2.097 854 K HA -0.114 4.206 4.320 0.001 0.000 0.205 854 K C 1.926 178.563 176.600 0.062 0.000 1.050 854 K CA 1.017 57.340 56.287 0.059 0.000 0.938 854 K CB -0.231 32.292 32.500 0.038 0.000 0.718 854 K HN 0.022 nan 8.250 nan 0.000 0.442 855 R N 1.058 121.596 120.500 0.064 0.000 2.139 855 R HA -0.078 4.263 4.340 0.001 0.000 0.243 855 R C -0.171 176.167 176.300 0.064 0.000 1.145 855 R CA 1.421 57.556 56.100 0.058 0.000 0.976 855 R CB -0.521 29.815 30.300 0.061 0.000 0.866 855 R HN 0.433 nan 8.270 nan 0.000 0.449 856 N N 0.735 119.486 118.700 0.084 0.000 2.419 856 N HA 0.060 4.801 4.740 0.001 0.000 0.277 856 N C -0.052 175.508 175.510 0.084 0.000 1.006 856 N CA -0.205 52.897 53.050 0.087 0.000 0.923 856 N CB 1.199 39.753 38.487 0.111 0.000 1.140 856 N HN -0.023 nan 8.380 nan 0.000 0.488 857 E N -0.070 120.171 120.200 0.069 0.000 2.333 857 E HA -0.104 4.247 4.350 0.001 0.000 0.198 857 E C 0.228 176.872 176.600 0.074 0.000 1.007 857 E CA 0.898 57.336 56.400 0.062 0.000 0.845 857 E CB 0.112 29.841 29.700 0.049 0.000 0.766 857 E HN 0.777 nan 8.360 nan 0.000 0.507 858 T N -3.541 111.069 114.554 0.094 0.000 2.949 858 T HA 0.259 4.609 4.350 0.001 0.000 0.287 858 T C 1.013 175.810 174.700 0.161 0.000 1.034 858 T CA -0.644 61.523 62.100 0.111 0.000 1.018 858 T CB 1.820 70.756 68.868 0.113 0.000 1.135 858 T HN -0.185 nan 8.240 nan 0.000 0.532 859 S N -0.225 115.587 115.700 0.186 0.000 2.515 859 S HA 0.091 4.562 4.470 0.001 0.000 0.231 859 S C 0.768 175.683 174.600 0.524 0.000 0.987 859 S CA -0.239 58.142 58.200 0.301 0.000 0.936 859 S CB -0.350 62.945 63.200 0.159 0.000 0.766 859 S HN 0.648 nan 8.310 nan 0.000 0.528 860 V N 3.235 123.392 119.914 0.404 0.000 2.353 860 V HA 0.287 4.408 4.120 0.001 0.000 0.264 860 V C 0.045 176.244 176.094 0.176 0.000 1.049 860 V CA -0.690 61.808 62.300 0.329 0.000 0.896 860 V CB -0.238 31.738 31.823 0.256 0.000 1.025 860 V HN 0.259 nan 8.190 nan 0.000 0.475 861 I N 4.854 125.490 120.570 0.111 0.000 2.618 861 I HA 0.080 4.251 4.170 0.001 0.000 0.284 861 I C 0.944 177.094 176.117 0.056 0.000 1.146 861 I CA 0.471 61.831 61.300 0.099 0.000 1.425 861 I CB 0.283 38.339 38.000 0.093 0.000 1.383 861 I HN 0.613 nan 8.210 nan 0.000 0.562 862 D N 4.312 124.754 120.400 0.070 0.000 2.025 862 D HA 0.001 4.642 4.640 0.001 0.000 0.270 862 D C 0.409 176.730 176.300 0.036 0.000 1.135 862 D CA -0.009 54.021 54.000 0.049 0.000 0.978 862 D CB 0.006 40.832 40.800 0.043 0.000 1.178 862 D HN 0.527 nan 8.370 nan 0.000 0.487 863 Q N 0.344 120.157 119.800 0.022 0.000 2.417 863 Q HA 0.160 4.501 4.340 0.001 0.000 0.241 863 Q C -0.091 175.912 176.000 0.005 0.000 1.008 863 Q CA 0.036 55.844 55.803 0.008 0.000 0.901 863 Q CB 1.339 30.069 28.738 -0.012 0.000 1.259 863 Q HN 0.625 nan 8.270 nan 0.000 0.489 864 I N 0.042 120.602 120.570 -0.017 0.000 4.014 864 I HA 0.161 4.332 4.170 0.001 0.000 0.339 864 I C 0.748 176.797 176.117 -0.113 0.000 1.357 864 I CA 0.176 61.453 61.300 -0.039 0.000 1.070 864 I CB 0.288 38.309 38.000 0.036 0.000 1.809 864 I HN 0.797 nan 8.210 nan 0.000 0.664 865 G N 0.557 109.304 108.800 -0.088 0.000 2.456 865 G HA2 -0.148 3.813 3.960 0.001 0.000 0.213 865 G HA3 -0.148 3.813 3.960 0.001 0.000 0.213 865 G C 1.184 176.003 174.900 -0.135 0.000 1.215 865 G CA 0.379 45.427 45.100 -0.086 0.000 0.805 865 G HN 0.251 nan 8.290 nan 0.000 0.537 866 E N 1.183 121.307 120.200 -0.127 0.000 2.065 866 E HA -0.159 4.192 4.350 0.001 0.000 0.201 866 E C 2.176 178.619 176.600 -0.262 0.000 1.016 866 E CA 1.161 57.474 56.400 -0.144 0.000 0.818 866 E CB -0.478 29.155 29.700 -0.111 0.000 0.749 866 E HN 0.335 nan 8.360 nan 0.000 0.453 867 D N 0.269 120.455 120.400 -0.356 0.000 2.137 867 D HA -0.214 4.427 4.640 0.001 0.000 0.189 867 D C 2.334 177.933 176.300 -1.168 0.000 0.998 867 D CA 1.158 54.726 54.000 -0.720 0.000 0.839 867 D CB -0.430 39.964 40.800 -0.676 0.000 0.962 867 D HN 0.151 nan 8.370 nan 0.000 0.446 868 L N 0.519 121.241 121.223 -0.836 0.000 2.021 868 L HA -0.246 4.095 4.340 0.001 0.000 0.215 868 L C 2.730 179.533 176.870 -0.112 0.000 1.074 868 L CA 0.935 55.545 54.840 -0.383 0.000 0.760 868 L CB -0.347 41.689 42.059 -0.039 0.000 0.889 868 L HN 0.080 nan 8.230 nan 0.000 0.433 869 L N -1.272 119.869 121.223 -0.136 0.000 1.970 869 L HA -0.285 4.055 4.340 0.001 0.000 0.212 869 L C 2.560 179.392 176.870 -0.063 0.000 1.071 869 L CA 2.041 56.872 54.840 -0.014 0.000 0.751 869 L CB -0.812 41.232 42.059 -0.024 0.000 0.889 869 L HN 0.261 nan 8.230 nan 0.000 0.432 870 T N -1.188 113.249 114.554 -0.195 0.000 2.649 870 T HA -0.262 4.089 4.350 0.001 0.000 0.268 870 T C 1.420 176.077 174.700 -0.072 0.000 1.036 870 T CA 1.966 63.969 62.100 -0.161 0.000 1.157 870 T CB -0.408 68.326 68.868 -0.224 0.000 0.861 870 T HN 0.350 nan 8.240 nan 0.000 0.445 871 W N 0.232 121.389 121.300 -0.238 0.000 2.388 871 W HA 0.163 4.823 4.660 0.001 0.000 0.294 871 W C 1.647 177.732 176.519 -0.723 0.000 1.212 871 W CA 0.254 57.257 57.345 -0.570 0.000 1.271 871 W CB -1.170 27.756 29.460 -0.890 0.000 1.126 871 W HN 0.320 nan 8.180 nan 0.000 0.535 872 F N -0.128 119.887 119.950 0.109 0.000 2.706 872 F HA 0.151 4.679 4.527 0.001 0.000 0.313 872 F C 0.719 176.513 175.800 -0.010 0.000 1.096 872 F CA 0.008 58.026 58.000 0.031 0.000 1.219 872 F CB -0.035 38.987 39.000 0.036 0.000 1.051 872 F HN -0.341 nan 8.300 nan 0.000 0.568 873 S N -0.568 115.154 115.700 0.036 0.000 2.557 873 S HA 0.780 5.250 4.470 0.001 0.000 0.291 873 S C 0.255 174.728 174.600 -0.211 0.000 1.116 873 S CA -0.241 57.844 58.200 -0.190 0.000 0.992 873 S CB 1.734 64.877 63.200 -0.094 0.000 1.028 873 S HN 0.588 nan 8.310 nan 0.000 0.484 874 G N 4.558 113.181 108.800 -0.294 0.000 2.543 874 G HA2 -0.254 3.707 3.960 0.001 0.000 0.286 874 G HA3 -0.254 3.707 3.960 0.001 0.000 0.286 874 G C -1.765 173.057 174.900 -0.130 0.000 1.153 874 G CA 0.258 45.243 45.100 -0.191 0.000 0.968 874 G HN 0.675 nan 8.290 nan 0.000 0.544 875 P HA -0.092 nan 4.420 nan 0.000 0.213 875 P C 2.147 179.400 177.300 -0.079 0.000 1.176 875 P CA 3.065 66.123 63.100 -0.070 0.000 0.919 875 P CB -0.799 30.867 31.700 -0.056 0.000 0.791 876 G N 0.148 108.898 108.800 -0.084 0.000 2.547 876 G HA2 -0.369 3.591 3.960 0.001 0.000 0.221 876 G HA3 -0.369 3.591 3.960 0.001 0.000 0.221 876 G C 1.565 176.399 174.900 -0.111 0.000 1.140 876 G CA 1.582 46.620 45.100 -0.103 0.000 0.760 876 G HN 0.496 nan 8.290 nan 0.000 0.583 877 E N 0.058 120.194 120.200 -0.106 0.000 2.046 877 E HA -0.107 4.244 4.350 0.001 0.000 0.190 877 E C 2.161 178.666 176.600 -0.158 0.000 0.982 877 E CA 1.159 57.498 56.400 -0.102 0.000 0.800 877 E CB -0.314 29.313 29.700 -0.120 0.000 0.756 877 E HN 0.386 nan 8.360 nan 0.000 0.449 878 E N 1.319 121.421 120.200 -0.162 0.000 2.058 878 E HA -0.214 4.137 4.350 0.001 0.000 0.194 878 E C 2.027 178.607 176.600 -0.033 0.000 0.997 878 E CA 1.104 57.401 56.400 -0.171 0.000 0.801 878 E CB -0.277 29.392 29.700 -0.052 0.000 0.746 878 E HN 0.319 nan 8.360 nan 0.000 0.450 879 K N 0.588 120.982 120.400 -0.010 0.000 2.044 879 K HA -0.194 4.127 4.320 0.001 0.000 0.210 879 K C 2.276 178.875 176.600 -0.002 0.000 1.049 879 K CA 1.199 57.492 56.287 0.010 0.000 0.927 879 K CB -0.137 32.339 32.500 -0.040 0.000 0.713 879 K HN 0.021 nan 8.250 nan 0.000 0.443 880 L N 1.539 122.730 121.223 -0.053 0.000 2.095 880 L HA -0.095 4.246 4.340 0.001 0.000 0.204 880 L C 2.094 178.971 176.870 0.011 0.000 1.080 880 L CA 1.648 56.467 54.840 -0.035 0.000 0.759 880 L CB -0.340 41.688 42.059 -0.051 0.000 0.914 880 L HN 0.140 nan 8.230 nan 0.000 0.439 881 K N -2.309 118.035 120.400 -0.093 0.000 2.148 881 K HA -0.159 4.161 4.320 0.001 0.000 0.204 881 K C 1.926 178.544 176.600 0.031 0.000 1.050 881 K CA 1.496 57.716 56.287 -0.112 0.000 0.942 881 K CB -0.604 31.600 32.500 -0.493 0.000 0.724 881 K HN 0.372 nan 8.250 nan 0.000 0.446 882 H N 0.854 119.938 119.070 0.023 0.000 2.307 882 H HA 0.121 4.677 4.556 0.001 0.000 0.303 882 H C 2.328 177.761 175.328 0.175 0.000 1.073 882 H CA 1.698 57.846 56.048 0.167 0.000 1.338 882 H CB -0.206 29.586 29.762 0.049 0.000 1.389 882 H HN 0.422 nan 8.280 nan 0.000 0.503 883 A N 0.856 123.819 122.820 0.237 0.000 1.969 883 A HA 0.020 4.341 4.320 0.001 0.000 0.218 883 A C 2.520 180.221 177.584 0.195 0.000 1.169 883 A CA 1.441 53.580 52.037 0.170 0.000 0.635 883 A CB -0.502 18.550 19.000 0.086 0.000 0.810 883 A HN 0.414 nan 8.150 nan 0.000 0.445 884 A N -0.652 122.288 122.820 0.200 0.000 2.072 884 A HA 0.435 4.755 4.320 0.001 0.000 0.216 884 A C 2.278 180.026 177.584 0.274 0.000 1.156 884 A CA 1.261 53.439 52.037 0.236 0.000 0.701 884 A CB -0.562 18.569 19.000 0.219 0.000 0.816 884 A HN 0.860 nan 8.150 nan 0.000 0.458 885 A N -0.054 122.937 122.820 0.285 0.000 2.014 885 A HA -0.010 4.311 4.320 0.001 0.000 0.218 885 A C 2.373 180.084 177.584 0.212 0.000 1.163 885 A CA 2.177 54.369 52.037 0.259 0.000 0.652 885 A CB -0.968 18.242 19.000 0.350 0.000 0.808 885 A HN 0.656 nan 8.150 nan 0.000 0.449 886 T N -3.483 111.213 114.554 0.237 0.000 2.770 886 T HA -0.091 4.260 4.350 0.001 0.000 0.258 886 T C 1.783 176.605 174.700 0.204 0.000 1.039 886 T CA 1.346 63.561 62.100 0.192 0.000 1.143 886 T CB -0.616 68.359 68.868 0.179 0.000 0.866 886 T HN 0.285 nan 8.240 nan 0.000 0.428 887 F N 1.452 121.466 119.950 0.107 0.000 2.161 887 F HA -0.052 4.476 4.527 0.001 0.000 0.300 887 F C 2.370 178.224 175.800 0.090 0.000 1.089 887 F CA 1.144 59.202 58.000 0.097 0.000 1.282 887 F CB -0.498 38.566 39.000 0.108 0.000 1.010 887 F HN 0.300 nan 8.300 nan 0.000 0.485 888 C N -0.197 119.287 119.300 0.306 0.000 2.500 888 C HA -0.094 4.366 4.460 0.001 0.000 0.279 888 C C 3.029 178.047 174.990 0.045 0.000 1.288 888 C CA 1.125 60.247 59.018 0.172 0.000 1.710 888 C CB -1.393 26.464 27.740 0.195 0.000 2.052 888 C HN 0.628 nan 8.230 nan 0.000 0.488 889 S N 1.625 117.366 115.700 0.068 0.000 2.528 889 S HA -0.173 4.298 4.470 0.001 0.000 0.244 889 S C 1.327 175.967 174.600 0.066 0.000 0.982 889 S CA 1.699 59.926 58.200 0.045 0.000 0.953 889 S CB -0.697 62.541 63.200 0.064 0.000 0.754 889 S HN 0.661 nan 8.310 nan 0.000 0.529 890 N N 1.804 120.520 118.700 0.027 0.000 2.251 890 N HA -0.051 4.690 4.740 0.001 0.000 0.181 890 N C 1.668 177.141 175.510 -0.062 0.000 1.019 890 N CA 1.202 54.278 53.050 0.043 0.000 0.862 890 N CB -0.556 37.864 38.487 -0.111 0.000 0.992 890 N HN 0.640 nan 8.380 nan 0.000 0.429 891 Q N 0.857 120.557 119.800 -0.166 0.000 2.062 891 Q HA -0.216 4.125 4.340 0.001 0.000 0.216 891 Q C -1.037 174.873 176.000 -0.150 0.000 1.052 891 Q CA 3.265 58.968 55.803 -0.167 0.000 0.910 891 Q CB -1.181 27.494 28.738 -0.105 0.000 1.043 891 Q HN 0.306 nan 8.270 nan 0.000 0.425 892 P HA -0.180 nan 4.420 nan 0.000 0.217 892 P C 0.845 177.981 177.300 -0.274 0.000 1.148 892 P CA 1.485 64.423 63.100 -0.269 0.000 0.828 892 P CB -0.258 31.203 31.700 -0.399 0.000 0.783 893 F N 0.670 120.564 119.950 -0.094 0.000 2.098 893 F HA 0.022 4.550 4.527 0.001 0.000 0.294 893 F C 2.757 178.492 175.800 -0.108 0.000 1.107 893 F CA 1.016 58.961 58.000 -0.092 0.000 1.234 893 F CB -1.694 37.251 39.000 -0.092 0.000 1.002 893 F HN -0.084 nan 8.300 nan 0.000 0.472 894 A N 0.723 123.569 122.820 0.043 0.000 1.859 894 A HA -0.203 4.118 4.320 0.001 0.000 0.217 894 A C 2.265 179.812 177.584 -0.061 0.000 1.198 894 A CA 1.895 53.890 52.037 -0.070 0.000 0.629 894 A CB -1.350 17.538 19.000 -0.185 0.000 0.830 894 A HN 0.380 nan 8.150 nan 0.000 0.446 895 L N -0.820 120.361 121.223 -0.070 0.000 2.189 895 L HA -0.262 4.079 4.340 0.001 0.000 0.214 895 L C 2.600 179.457 176.870 -0.022 0.000 1.097 895 L CA 1.841 56.651 54.840 -0.049 0.000 0.764 895 L CB -0.574 41.450 42.059 -0.059 0.000 0.900 895 L HN 0.630 nan 8.230 nan 0.000 0.436 896 E N -0.017 120.173 120.200 -0.016 0.000 2.028 896 E HA -0.265 4.085 4.350 0.001 0.000 0.191 896 E C 2.217 178.818 176.600 0.001 0.000 0.988 896 E CA 1.073 57.475 56.400 0.003 0.000 0.799 896 E CB -0.007 29.711 29.700 0.031 0.000 0.755 896 E HN 0.204 nan 8.360 nan 0.000 0.447 897 M N 0.839 120.433 119.600 -0.009 0.000 2.110 897 M HA -0.211 4.269 4.480 0.001 0.000 0.257 897 M C 1.975 178.249 176.300 -0.044 0.000 1.071 897 M CA 1.673 56.941 55.300 -0.052 0.000 1.096 897 M CB -0.380 32.176 32.600 -0.074 0.000 1.300 897 M HN 0.209 nan 8.290 nan 0.000 0.411 898 I N -1.014 119.568 120.570 0.019 0.000 2.567 898 I HA -0.289 3.882 4.170 0.001 0.000 0.257 898 I C 2.190 178.412 176.117 0.175 0.000 1.184 898 I CA 1.033 62.428 61.300 0.159 0.000 1.451 898 I CB -0.436 37.648 38.000 0.140 0.000 1.089 898 I HN 0.298 nan 8.210 nan 0.000 0.441 899 K N 0.183 120.632 120.400 0.082 0.000 2.137 899 K HA -0.063 4.257 4.320 0.001 0.000 0.202 899 K C 2.381 179.021 176.600 0.066 0.000 1.052 899 K CA 1.496 57.828 56.287 0.074 0.000 0.961 899 K CB 0.045 32.568 32.500 0.038 0.000 0.741 899 K HN 0.347 nan 8.250 nan 0.000 0.452 900 S N 0.562 116.279 115.700 0.029 0.000 2.406 900 S HA -0.007 4.464 4.470 0.001 0.000 0.224 900 S C 1.884 176.481 174.600 -0.005 0.000 1.030 900 S CA 0.175 58.381 58.200 0.009 0.000 0.958 900 S CB 0.025 63.216 63.200 -0.014 0.000 0.811 900 S HN 0.097 nan 8.310 nan 0.000 0.489 901 R N 1.587 122.045 120.500 -0.070 0.000 2.115 901 R HA 0.118 4.458 4.340 0.001 0.000 0.230 901 R C 2.409 178.801 176.300 0.153 0.000 1.111 901 R CA 1.322 57.321 56.100 -0.168 0.000 0.976 901 R CB -1.182 28.625 30.300 -0.822 0.000 0.870 901 R HN 0.639 nan 8.270 nan 0.000 0.445 902 Q N 0.490 120.470 119.800 0.300 0.000 2.224 902 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 902 Q C 1.636 177.736 176.000 0.166 0.000 0.970 902 Q CA 1.226 57.216 55.803 0.312 0.000 0.865 902 Q CB 0.056 28.945 28.738 0.251 0.000 0.922 902 Q HN 0.331 nan 8.270 nan 0.000 0.445 903 K N -0.171 120.295 120.400 0.110 0.000 2.305 903 K HA -0.006 4.315 4.320 0.001 0.000 0.199 903 K C 1.093 177.730 176.600 0.062 0.000 1.047 903 K CA 0.672 57.002 56.287 0.071 0.000 0.976 903 K CB 0.450 32.979 32.500 0.049 0.000 0.765 903 K HN -0.086 nan 8.250 nan 0.000 0.474 904 K N 0.101 120.538 120.400 0.061 0.000 2.483 904 K HA 0.117 4.437 4.320 0.001 0.000 0.206 904 K C -0.628 176.002 176.600 0.050 0.000 1.086 904 K CA 0.143 56.454 56.287 0.041 0.000 1.052 904 K CB 1.123 33.631 32.500 0.014 0.000 0.904 904 K HN -0.002 nan 8.250 nan 0.000 0.557 905 D N 0.720 121.177 120.400 0.094 0.000 2.386 905 D HA 0.175 4.815 4.640 0.001 0.000 0.247 905 D C 0.300 176.699 176.300 0.165 0.000 1.336 905 D CA 0.037 54.108 54.000 0.119 0.000 0.976 905 D CB 1.329 42.199 40.800 0.118 0.000 1.257 905 D HN -0.216 nan 8.370 nan 0.000 0.570 906 S N 2.708 118.475 115.700 0.112 0.000 2.422 906 S HA -0.274 4.196 4.470 0.001 0.000 0.248 906 S C 1.711 176.388 174.600 0.127 0.000 1.069 906 S CA 1.429 59.690 58.200 0.101 0.000 1.214 906 S CB -0.036 63.206 63.200 0.070 0.000 1.122 906 S HN 0.603 nan 8.310 nan 0.000 0.432 907 R N -0.632 119.946 120.500 0.131 0.000 2.235 907 R HA 0.058 4.399 4.340 0.001 0.000 0.213 907 R C 1.972 178.392 176.300 0.200 0.000 1.059 907 R CA 0.650 56.828 56.100 0.131 0.000 0.997 907 R CB -0.311 30.047 30.300 0.097 0.000 0.884 907 R HN 0.392 nan 8.270 nan 0.000 0.462 908 F N 2.121 122.136 119.950 0.108 0.000 2.039 908 F HA -0.197 4.331 4.527 0.001 0.000 0.294 908 F C 2.714 178.659 175.800 0.241 0.000 1.130 908 F CA 1.530 59.635 58.000 0.175 0.000 1.189 908 F CB -0.354 38.725 39.000 0.131 0.000 0.983 908 F HN -0.116 nan 8.300 nan 0.000 0.471 909 Q N 0.199 120.105 119.800 0.177 0.000 2.112 909 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 909 Q C 2.110 178.098 176.000 -0.019 0.000 0.987 909 Q CA 2.535 58.364 55.803 0.044 0.000 0.858 909 Q CB -0.729 28.077 28.738 0.114 0.000 0.905 909 Q HN 0.462 nan 8.270 nan 0.000 0.420 910 T N 0.894 115.472 114.554 0.039 0.000 2.680 910 T HA -0.218 4.132 4.350 0.001 0.000 0.268 910 T C 1.368 176.070 174.700 0.004 0.000 1.033 910 T CA 1.858 63.974 62.100 0.028 0.000 1.152 910 T CB -0.516 68.390 68.868 0.063 0.000 0.859 910 T HN 0.503 nan 8.240 nan 0.000 0.452 911 F N 1.217 121.080 119.950 -0.147 0.000 2.219 911 F HA 0.060 4.588 4.527 0.001 0.000 0.294 911 F C 2.152 177.823 175.800 -0.216 0.000 1.086 911 F CA 0.298 58.194 58.000 -0.173 0.000 1.330 911 F CB -0.643 38.256 39.000 -0.168 0.000 1.047 911 F HN -0.106 nan 8.300 nan 0.000 0.495 912 V N 1.004 120.509 119.914 -0.682 0.000 2.278 912 V HA -0.363 3.757 4.120 0.001 0.000 0.251 912 V C 2.531 178.342 176.094 -0.471 0.000 1.062 912 V CA 2.584 64.479 62.300 -0.675 0.000 1.038 912 V CB -0.805 30.816 31.823 -0.337 0.000 0.646 912 V HN 0.549 nan 8.190 nan 0.000 0.447 913 Q N -1.057 118.564 119.800 -0.298 0.000 2.331 913 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 913 Q C 1.186 177.062 176.000 -0.207 0.000 0.944 913 Q CA 0.639 56.328 55.803 -0.190 0.000 0.892 913 Q CB 0.027 28.704 28.738 -0.102 0.000 0.983 913 Q HN 0.557 nan 8.270 nan 0.000 0.482 914 D N -0.481 119.768 120.400 -0.253 0.000 2.663 914 D HA 0.114 4.754 4.640 0.001 0.000 0.243 914 D C 0.175 176.244 176.300 -0.385 0.000 1.218 914 D CA 0.226 54.088 54.000 -0.229 0.000 0.846 914 D CB 0.342 41.066 40.800 -0.126 0.000 1.014 914 D HN 0.330 nan 8.370 nan 0.000 0.476 915 A N 0.083 122.616 122.820 -0.479 0.000 1.703 915 A HA 0.026 4.346 4.320 0.001 0.000 0.211 915 A C 1.708 179.059 177.584 -0.390 0.000 1.773 915 A CA 0.231 51.881 52.037 -0.645 0.000 1.186 915 A CB -0.125 18.128 19.000 -1.245 0.000 1.117 915 A HN 0.249 nan 8.150 nan 0.000 0.501 916 E N 1.710 121.780 120.200 -0.217 0.000 2.333 916 E HA -0.147 4.203 4.350 0.001 0.000 0.198 916 E C 1.765 178.342 176.600 -0.039 0.000 1.007 916 E CA 1.751 58.143 56.400 -0.015 0.000 0.845 916 E CB -0.378 29.351 29.700 0.049 0.000 0.766 916 E HN 0.568 nan 8.360 nan 0.000 0.507 917 S N 1.880 117.529 115.700 -0.086 0.000 2.351 917 S HA -0.237 4.234 4.470 0.001 0.000 0.220 917 S C 1.257 175.823 174.600 -0.057 0.000 1.035 917 S CA 0.725 58.886 58.200 -0.065 0.000 1.031 917 S CB -0.963 62.191 63.200 -0.077 0.000 0.928 917 S HN 0.306 nan 8.310 nan 0.000 0.433 918 N N 3.907 122.555 118.700 -0.086 0.000 2.132 918 N HA -0.011 4.730 4.740 0.001 0.000 0.280 918 N C -2.146 173.347 175.510 -0.029 0.000 1.318 918 N CA -0.797 52.213 53.050 -0.066 0.000 0.822 918 N CB 0.632 39.059 38.487 -0.099 0.000 1.058 918 N HN 0.092 nan 8.380 nan 0.000 0.489 919 P HA -0.095 nan 4.420 nan 0.000 0.231 919 P C 1.195 178.501 177.300 0.011 0.000 1.154 919 P CA 0.801 63.899 63.100 -0.002 0.000 0.762 919 P CB 0.211 31.908 31.700 -0.005 0.000 0.790 920 L N -2.090 119.142 121.223 0.015 0.000 2.395 920 L HA -0.080 4.261 4.340 0.001 0.000 0.218 920 L C 1.796 178.703 176.870 0.062 0.000 1.130 920 L CA 0.777 55.638 54.840 0.034 0.000 0.826 920 L CB -0.528 41.552 42.059 0.035 0.000 0.941 920 L HN 0.072 nan 8.230 nan 0.000 0.451 921 C N -0.643 118.700 119.300 0.071 0.000 2.539 921 C HA 0.075 4.536 4.460 0.001 0.000 0.268 921 C C 1.298 176.327 174.990 0.064 0.000 1.395 921 C CA -0.472 58.607 59.018 0.101 0.000 1.757 921 C CB -0.925 26.896 27.740 0.134 0.000 1.851 921 C HN 0.517 nan 8.230 nan 0.000 0.545 922 R N 0.331 120.856 120.500 0.042 0.000 3.416 922 R HA -0.244 4.096 4.340 0.001 0.000 0.263 922 R C 0.255 176.572 176.300 0.029 0.000 1.053 922 R CA 0.802 56.920 56.100 0.030 0.000 0.705 922 R CB -2.209 28.109 30.300 0.030 0.000 1.124 922 R HN 0.734 nan 8.270 nan 0.000 0.444 923 R N -2.476 118.041 120.500 0.029 0.000 3.951 923 R HA -0.178 4.163 4.340 0.001 0.000 0.352 923 R C 0.093 176.410 176.300 0.029 0.000 1.178 923 R CA 1.365 57.479 56.100 0.023 0.000 0.949 923 R CB -1.537 28.772 30.300 0.015 0.000 1.452 923 R HN 0.362 nan 8.270 nan 0.000 0.540 924 L N 0.587 121.835 121.223 0.043 0.000 2.387 924 L HA 0.343 4.683 4.340 0.001 0.000 0.266 924 L C 0.900 177.805 176.870 0.058 0.000 1.059 924 L CA -0.581 54.285 54.840 0.042 0.000 0.801 924 L CB 1.175 43.259 42.059 0.041 0.000 1.223 924 L HN 0.090 nan 8.230 nan 0.000 0.456 925 Q N -0.087 119.738 119.800 0.042 0.000 2.252 925 Q HA 0.226 4.567 4.340 0.001 0.000 0.256 925 Q C 0.512 176.512 176.000 0.001 0.000 1.020 925 Q CA -0.911 54.922 55.803 0.050 0.000 0.913 925 Q CB 1.422 30.180 28.738 0.033 0.000 1.286 925 Q HN 0.375 nan 8.270 nan 0.000 0.480 926 L N 1.682 122.888 121.223 -0.028 0.000 2.042 926 L HA -0.235 4.106 4.340 0.001 0.000 0.210 926 L C 2.124 178.931 176.870 -0.106 0.000 1.076 926 L CA 2.121 56.847 54.840 -0.190 0.000 0.749 926 L CB -0.506 41.456 42.059 -0.161 0.000 0.893 926 L HN 0.699 nan 8.230 nan 0.000 0.432 927 K N -1.738 118.638 120.400 -0.040 0.000 2.152 927 K HA -0.187 4.133 4.320 0.001 0.000 0.206 927 K C 1.436 178.023 176.600 -0.023 0.000 1.048 927 K CA 1.872 58.142 56.287 -0.029 0.000 0.933 927 K CB -0.529 31.967 32.500 -0.007 0.000 0.721 927 K HN 0.288 nan 8.250 nan 0.000 0.447 928 D N 0.260 120.651 120.400 -0.016 0.000 2.347 928 D HA 0.047 4.687 4.640 0.001 0.000 0.215 928 D C 1.717 178.020 176.300 0.005 0.000 0.976 928 D CA 0.777 54.776 54.000 -0.000 0.000 0.884 928 D CB 0.232 41.037 40.800 0.010 0.000 0.915 928 D HN 0.371 nan 8.370 nan 0.000 0.526 929 I N -0.237 120.327 120.570 -0.010 0.000 3.300 929 I HA 0.003 4.173 4.170 0.001 0.000 0.279 929 I C 2.147 178.295 176.117 0.052 0.000 1.172 929 I CA 0.041 61.346 61.300 0.008 0.000 1.431 929 I CB 0.576 38.556 38.000 -0.035 0.000 1.240 929 I HN -0.180 nan 8.210 nan 0.000 0.453 930 I N 1.781 122.376 120.570 0.042 0.000 2.194 930 I HA -0.242 3.928 4.170 0.001 0.000 0.246 930 I C -0.519 175.716 176.117 0.197 0.000 1.093 930 I CA 1.777 63.156 61.300 0.131 0.000 1.355 930 I CB -1.607 36.393 38.000 -0.000 0.000 1.046 930 I HN 0.154 nan 8.210 nan 0.000 0.413 931 P HA -0.268 nan 4.420 nan 0.000 0.217 931 P C 1.658 179.050 177.300 0.152 0.000 1.158 931 P CA 2.491 65.657 63.100 0.110 0.000 0.887 931 P CB -0.515 31.217 31.700 0.053 0.000 0.792 932 T N -3.378 111.257 114.554 0.137 0.000 2.946 932 T HA -0.255 4.096 4.350 0.001 0.000 0.270 932 T C 1.840 176.657 174.700 0.195 0.000 1.129 932 T CA 1.458 63.638 62.100 0.133 0.000 1.103 932 T CB -0.724 68.230 68.868 0.143 0.000 0.839 932 T HN 0.057 nan 8.240 nan 0.000 0.544 933 Q N 1.479 121.418 119.800 0.231 0.000 2.046 933 Q HA -0.044 4.296 4.340 0.001 0.000 0.200 933 Q C 2.244 178.329 176.000 0.141 0.000 0.975 933 Q CA 2.039 57.955 55.803 0.189 0.000 0.836 933 Q CB -0.581 28.166 28.738 0.016 0.000 0.896 933 Q HN 0.776 nan 8.270 nan 0.000 0.428 934 M N -0.067 119.637 119.600 0.173 0.000 2.067 934 M HA -0.144 4.337 4.480 0.001 0.000 0.260 934 M C 1.790 178.107 176.300 0.027 0.000 1.069 934 M CA 1.956 57.325 55.300 0.114 0.000 1.117 934 M CB -0.877 31.793 32.600 0.116 0.000 1.334 934 M HN 0.195 nan 8.290 nan 0.000 0.407 935 Q N -0.072 119.732 119.800 0.007 0.000 2.077 935 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 935 Q C 2.410 178.317 176.000 -0.156 0.000 0.989 935 Q CA 2.102 57.875 55.803 -0.050 0.000 0.853 935 Q CB -0.513 28.206 28.738 -0.031 0.000 0.907 935 Q HN 0.547 nan 8.270 nan 0.000 0.418 936 R N 0.932 121.265 120.500 -0.278 0.000 2.105 936 R HA -0.144 4.197 4.340 0.001 0.000 0.239 936 R C 1.908 177.899 176.300 -0.515 0.000 1.135 936 R CA 1.113 56.880 56.100 -0.555 0.000 0.967 936 R CB -0.731 28.896 30.300 -1.121 0.000 0.861 936 R HN 0.195 nan 8.270 nan 0.000 0.442 937 L N 0.477 121.584 121.223 -0.194 0.000 2.042 937 L HA -0.139 4.202 4.340 0.001 0.000 0.210 937 L C 2.269 179.142 176.870 0.005 0.000 1.076 937 L CA 2.511 57.377 54.840 0.044 0.000 0.749 937 L CB -1.129 41.022 42.059 0.154 0.000 0.893 937 L HN 0.545 nan 8.230 nan 0.000 0.432 938 T N -4.033 110.487 114.554 -0.056 0.000 3.118 938 T HA -0.080 4.271 4.350 0.001 0.000 0.260 938 T C 1.531 176.175 174.700 -0.093 0.000 1.139 938 T CA 0.482 62.556 62.100 -0.045 0.000 1.085 938 T CB -0.176 68.672 68.868 -0.034 0.000 0.934 938 T HN 0.163 nan 8.240 nan 0.000 0.518 939 K N -0.200 120.079 120.400 -0.202 0.000 2.374 939 K HA 0.163 4.484 4.320 0.001 0.000 0.196 939 K C 0.856 177.331 176.600 -0.208 0.000 1.023 939 K CA 0.070 56.229 56.287 -0.213 0.000 1.103 939 K CB -0.068 32.276 32.500 -0.259 0.000 0.848 939 K HN 0.437 nan 8.250 nan 0.000 0.528 940 Y N 1.281 121.520 120.300 -0.102 0.000 2.206 940 Y HA -0.019 4.531 4.550 0.001 0.000 0.292 940 Y C -0.698 175.073 175.900 -0.215 0.000 1.123 940 Y CA 0.255 58.242 58.100 -0.188 0.000 1.142 940 Y CB -1.461 36.838 38.460 -0.268 0.000 1.006 940 Y HN 0.049 nan 8.280 nan 0.000 0.518 941 P HA -0.160 nan 4.420 nan 0.000 0.215 941 P C 1.590 178.858 177.300 -0.054 0.000 1.153 941 P CA 1.734 64.805 63.100 -0.049 0.000 0.853 941 P CB -0.119 31.564 31.700 -0.029 0.000 0.788 942 L N -1.660 119.534 121.223 -0.048 0.000 2.056 942 L HA -0.105 4.235 4.340 0.001 0.000 0.207 942 L C 2.550 179.389 176.870 -0.051 0.000 1.078 942 L CA 1.219 56.028 54.840 -0.051 0.000 0.749 942 L CB -1.235 40.795 42.059 -0.049 0.000 0.901 942 L HN -0.033 nan 8.230 nan 0.000 0.433 943 L N -0.327 120.868 121.223 -0.046 0.000 2.083 943 L HA -0.220 4.121 4.340 0.001 0.000 0.209 943 L C 2.492 179.338 176.870 -0.040 0.000 1.083 943 L CA 1.067 55.885 54.840 -0.037 0.000 0.752 943 L CB -0.220 41.833 42.059 -0.010 0.000 0.899 943 L HN 0.298 nan 8.230 nan 0.000 0.433 944 L N -0.811 120.378 121.223 -0.056 0.000 2.249 944 L HA -0.087 4.254 4.340 0.001 0.000 0.207 944 L C 2.011 178.836 176.870 -0.075 0.000 1.090 944 L CA 1.275 56.074 54.840 -0.067 0.000 0.802 944 L CB -0.755 41.239 42.059 -0.109 0.000 0.947 944 L HN 0.110 nan 8.230 nan 0.000 0.453 945 D N -0.198 120.153 120.400 -0.081 0.000 2.133 945 D HA -0.195 4.446 4.640 0.001 0.000 0.195 945 D C 1.824 178.050 176.300 -0.123 0.000 0.997 945 D CA 1.139 55.082 54.000 -0.095 0.000 0.840 945 D CB -0.051 40.696 40.800 -0.088 0.000 0.947 945 D HN 0.263 nan 8.370 nan 0.000 0.452 946 N N 0.082 118.716 118.700 -0.111 0.000 2.207 946 N HA 0.004 4.745 4.740 0.001 0.000 0.182 946 N C 2.020 177.464 175.510 -0.111 0.000 1.020 946 N CA 0.291 53.248 53.050 -0.154 0.000 0.858 946 N CB -0.259 38.199 38.487 -0.049 0.000 0.991 946 N HN 0.273 nan 8.380 nan 0.000 0.427 947 I N 1.045 121.587 120.570 -0.047 0.000 2.315 947 I HA -0.287 3.884 4.170 0.001 0.000 0.251 947 I C 2.219 178.311 176.117 -0.041 0.000 1.125 947 I CA 1.127 62.412 61.300 -0.025 0.000 1.392 947 I CB -0.521 37.460 38.000 -0.031 0.000 1.065 947 I HN 0.061 nan 8.210 nan 0.000 0.424 948 A N 1.942 124.717 122.820 -0.076 0.000 1.858 948 A HA -0.253 4.068 4.320 0.001 0.000 0.216 948 A C 2.469 179.984 177.584 -0.115 0.000 1.190 948 A CA 2.095 54.083 52.037 -0.081 0.000 0.617 948 A CB -0.645 18.302 19.000 -0.089 0.000 0.827 948 A HN 0.503 nan 8.150 nan 0.000 0.443 949 K N -1.645 118.623 120.400 -0.219 0.000 2.103 949 K HA -0.194 4.126 4.320 0.001 0.000 0.207 949 K C 1.152 177.550 176.600 -0.335 0.000 1.048 949 K CA 1.873 57.956 56.287 -0.339 0.000 0.930 949 K CB -0.410 31.768 32.500 -0.536 0.000 0.716 949 K HN 0.481 nan 8.250 nan 0.000 0.444 950 Y N 1.344 121.611 120.300 -0.054 0.000 2.461 950 Y HA 0.208 4.759 4.550 0.001 0.000 0.277 950 Y C 0.268 176.134 175.900 -0.057 0.000 1.182 950 Y CA -0.042 58.023 58.100 -0.059 0.000 1.276 950 Y CB 0.244 38.663 38.460 -0.070 0.000 1.087 950 Y HN -0.117 nan 8.280 nan 0.000 0.519 951 T N 0.677 115.261 114.554 0.048 0.000 2.771 951 T HA 0.077 4.428 4.350 0.001 0.000 0.291 951 T C 1.089 175.801 174.700 0.020 0.000 0.954 951 T CA -0.241 61.881 62.100 0.037 0.000 1.045 951 T CB 1.382 70.263 68.868 0.023 0.000 0.917 951 T HN 0.411 nan 8.240 nan 0.000 0.484 952 E N 2.821 123.033 120.200 0.021 0.000 2.065 952 E HA 0.053 4.404 4.350 0.001 0.000 0.191 952 E C -0.271 176.253 176.600 -0.127 0.000 0.960 952 E CA 0.040 56.382 56.400 -0.098 0.000 0.824 952 E CB 0.218 29.799 29.700 -0.198 0.000 0.793 952 E HN 0.639 nan 8.360 nan 0.000 0.459 953 W N 1.285 122.580 121.300 -0.008 0.000 2.190 953 W HA 0.128 4.789 4.660 0.001 0.000 0.330 953 W C -1.599 174.910 176.519 -0.017 0.000 1.299 953 W CA -1.648 55.691 57.345 -0.011 0.000 1.215 953 W CB 0.459 29.913 29.460 -0.011 0.000 1.147 953 W HN 0.219 nan 8.180 nan 0.000 0.563 954 P HA -0.115 nan 4.420 nan 0.000 0.218 954 P C 1.385 178.747 177.300 0.103 0.000 1.152 954 P CA 1.703 64.879 63.100 0.126 0.000 0.826 954 P CB 0.067 31.822 31.700 0.092 0.000 0.790 955 T N 0.234 114.857 114.554 0.115 0.000 2.652 955 T HA -0.186 4.164 4.350 0.001 0.000 0.267 955 T C 1.762 176.482 174.700 0.034 0.000 1.039 955 T CA 1.425 63.553 62.100 0.048 0.000 1.153 955 T CB -0.645 68.229 68.868 0.010 0.000 0.863 955 T HN 0.225 nan 8.240 nan 0.000 0.428 956 E N 0.663 120.894 120.200 0.053 0.000 2.208 956 E HA -0.082 4.268 4.350 0.001 0.000 0.193 956 E C 2.408 179.023 176.600 0.025 0.000 0.988 956 E CA 0.517 56.934 56.400 0.028 0.000 0.828 956 E CB -0.039 29.682 29.700 0.036 0.000 0.763 956 E HN 0.363 nan 8.360 nan 0.000 0.478 957 R N 0.930 121.456 120.500 0.043 0.000 2.096 957 R HA -0.125 4.216 4.340 0.001 0.000 0.235 957 R C 2.187 178.483 176.300 -0.007 0.000 1.127 957 R CA 1.583 57.691 56.100 0.014 0.000 0.968 957 R CB -0.100 30.208 30.300 0.013 0.000 0.861 957 R HN 0.086 nan 8.270 nan 0.000 0.440 958 E N 0.447 120.647 120.200 -0.000 0.000 2.150 958 E HA -0.176 4.175 4.350 0.001 0.000 0.193 958 E C 1.534 178.118 176.600 -0.025 0.000 0.985 958 E CA 1.002 57.393 56.400 -0.015 0.000 0.814 958 E CB 0.186 29.882 29.700 -0.007 0.000 0.752 958 E HN 0.329 nan 8.360 nan 0.000 0.466 959 K N -0.038 120.351 120.400 -0.018 0.000 2.097 959 K HA -0.106 4.214 4.320 0.001 0.000 0.206 959 K C 2.100 178.683 176.600 -0.028 0.000 1.049 959 K CA 1.162 57.435 56.287 -0.022 0.000 0.933 959 K CB 0.136 32.621 32.500 -0.025 0.000 0.717 959 K HN 0.040 nan 8.250 nan 0.000 0.442 960 V N 1.379 121.275 119.914 -0.030 0.000 2.346 960 V HA -0.194 3.927 4.120 0.001 0.000 0.244 960 V C 1.954 178.016 176.094 -0.053 0.000 1.037 960 V CA 1.495 63.773 62.300 -0.035 0.000 1.029 960 V CB -0.349 31.454 31.823 -0.033 0.000 0.663 960 V HN 0.239 nan 8.190 nan 0.000 0.454 961 K N 0.149 120.515 120.400 -0.057 0.000 2.127 961 K HA -0.299 4.021 4.320 0.001 0.000 0.208 961 K C 2.227 178.768 176.600 -0.097 0.000 1.047 961 K CA 2.077 58.320 56.287 -0.073 0.000 0.927 961 K CB -0.190 32.271 32.500 -0.064 0.000 0.716 961 K HN 0.400 nan 8.250 nan 0.000 0.450 962 K N 0.273 120.615 120.400 -0.097 0.000 2.021 962 K HA -0.042 4.278 4.320 0.001 0.000 0.205 962 K C 2.148 178.629 176.600 -0.198 0.000 1.047 962 K CA 1.008 57.198 56.287 -0.162 0.000 0.943 962 K CB -0.110 32.328 32.500 -0.104 0.000 0.725 962 K HN 0.100 nan 8.250 nan 0.000 0.439 963 A N 1.272 124.064 122.820 -0.046 0.000 1.948 963 A HA -0.170 4.151 4.320 0.001 0.000 0.220 963 A C 2.308 179.870 177.584 -0.037 0.000 1.177 963 A CA 2.086 54.157 52.037 0.057 0.000 0.636 963 A CB -0.914 18.147 19.000 0.101 0.000 0.815 963 A HN 0.513 nan 8.150 nan 0.000 0.449 964 A N -0.921 121.843 122.820 -0.092 0.000 2.070 964 A HA -0.169 4.151 4.320 0.001 0.000 0.220 964 A C 1.900 179.421 177.584 -0.105 0.000 1.159 964 A CA 1.692 53.662 52.037 -0.112 0.000 0.656 964 A CB -0.440 18.500 19.000 -0.100 0.000 0.800 964 A HN 0.583 nan 8.150 nan 0.000 0.453 965 D N -1.402 118.906 120.400 -0.154 0.000 2.162 965 D HA -0.130 4.511 4.640 0.001 0.000 0.203 965 D C 1.486 177.705 176.300 -0.135 0.000 0.967 965 D CA 0.801 54.701 54.000 -0.167 0.000 0.840 965 D CB -0.096 40.565 40.800 -0.232 0.000 0.972 965 D HN 0.544 nan 8.370 nan 0.000 0.482 966 H N 0.200 119.271 119.070 0.001 0.000 2.321 966 H HA -0.083 4.474 4.556 0.001 0.000 0.300 966 H C 2.578 177.923 175.328 0.028 0.000 1.087 966 H CA 0.871 56.931 56.048 0.021 0.000 1.319 966 H CB -0.853 28.937 29.762 0.046 0.000 1.379 966 H HN 0.267 nan 8.280 nan 0.000 0.501 967 C N 0.928 120.291 119.300 0.106 0.000 2.398 967 C HA -0.152 4.309 4.460 0.001 0.000 0.279 967 C C 2.860 177.893 174.990 0.071 0.000 1.250 967 C CA 0.764 59.813 59.018 0.052 0.000 1.786 967 C CB -0.740 26.933 27.740 -0.110 0.000 2.018 967 C HN 0.525 nan 8.230 nan 0.000 0.494 968 R N -0.091 120.435 120.500 0.042 0.000 2.062 968 R HA -0.118 4.223 4.340 0.001 0.000 0.229 968 R C 2.353 178.696 176.300 0.073 0.000 1.128 968 R CA 1.140 57.266 56.100 0.044 0.000 0.960 968 R CB -0.450 29.857 30.300 0.012 0.000 0.855 968 R HN 0.651 nan 8.270 nan 0.000 0.432 969 Q N 0.772 120.624 119.800 0.086 0.000 2.029 969 Q HA -0.224 4.116 4.340 0.001 0.000 0.209 969 Q C 2.216 178.289 176.000 0.123 0.000 0.999 969 Q CA 1.871 57.737 55.803 0.105 0.000 0.857 969 Q CB -0.330 28.485 28.738 0.128 0.000 0.926 969 Q HN 0.331 nan 8.270 nan 0.000 0.415 970 I N 0.429 121.065 120.570 0.109 0.000 2.121 970 I HA -0.395 3.776 4.170 0.001 0.000 0.243 970 I C 2.219 178.443 176.117 0.178 0.000 1.047 970 I CA 1.473 62.844 61.300 0.118 0.000 1.308 970 I CB -0.325 37.754 38.000 0.131 0.000 1.015 970 I HN 0.263 nan 8.210 nan 0.000 0.410 971 L N 0.031 121.340 121.223 0.144 0.000 2.093 971 L HA -0.188 4.153 4.340 0.001 0.000 0.208 971 L C 2.270 179.211 176.870 0.118 0.000 1.085 971 L CA 1.120 56.036 54.840 0.126 0.000 0.755 971 L CB -0.647 41.465 42.059 0.087 0.000 0.904 971 L HN 0.329 nan 8.230 nan 0.000 0.435 972 N N -0.344 118.426 118.700 0.117 0.000 2.223 972 N HA -0.203 4.538 4.740 0.001 0.000 0.185 972 N C 1.777 177.355 175.510 0.113 0.000 1.016 972 N CA 1.331 54.436 53.050 0.092 0.000 0.863 972 N CB -0.182 38.355 38.487 0.084 0.000 0.983 972 N HN 0.238 nan 8.380 nan 0.000 0.429 973 F N 2.083 122.040 119.950 0.012 0.000 2.060 973 F HA -0.132 4.396 4.527 0.001 0.000 0.295 973 F C 2.342 178.152 175.800 0.016 0.000 1.120 973 F CA 0.912 58.912 58.000 0.000 0.000 1.205 973 F CB -0.582 38.398 39.000 -0.033 0.000 0.986 973 F HN -0.283 nan 8.300 nan 0.000 0.470 974 V N 1.272 121.315 119.914 0.216 0.000 2.220 974 V HA -0.459 3.662 4.120 0.001 0.000 0.250 974 V C 2.247 178.345 176.094 0.008 0.000 1.056 974 V CA 2.556 64.923 62.300 0.112 0.000 1.016 974 V CB -1.195 30.730 31.823 0.169 0.000 0.639 974 V HN 0.588 nan 8.190 nan 0.000 0.446 975 N N -0.169 118.548 118.700 0.028 0.000 2.094 975 N HA -0.288 4.453 4.740 0.001 0.000 0.191 975 N C 1.775 177.259 175.510 -0.043 0.000 1.023 975 N CA 2.255 55.305 53.050 -0.000 0.000 0.857 975 N CB -0.282 38.212 38.487 0.011 0.000 1.013 975 N HN 0.488 nan 8.380 nan 0.000 0.426 976 Q N -0.482 119.271 119.800 -0.078 0.000 2.187 976 Q HA 0.237 4.577 4.340 0.001 0.000 0.199 976 Q C 1.864 177.768 176.000 -0.160 0.000 0.957 976 Q CA 1.367 57.104 55.803 -0.111 0.000 0.857 976 Q CB -0.474 28.196 28.738 -0.112 0.000 0.929 976 Q HN 0.513 nan 8.270 nan 0.000 0.453 977 A N -0.724 121.952 122.820 -0.241 0.000 1.969 977 A HA -0.089 4.232 4.320 0.001 0.000 0.218 977 A C 2.092 179.623 177.584 -0.088 0.000 1.169 977 A CA 1.398 53.302 52.037 -0.222 0.000 0.635 977 A CB -0.574 18.244 19.000 -0.303 0.000 0.810 977 A HN 0.247 nan 8.150 nan 0.000 0.445 978 V N 0.390 120.270 119.914 -0.057 0.000 2.223 978 V HA -0.300 3.821 4.120 0.001 0.000 0.244 978 V C 2.444 178.513 176.094 -0.042 0.000 1.045 978 V CA 2.349 64.630 62.300 -0.032 0.000 1.000 978 V CB -0.893 30.915 31.823 -0.024 0.000 0.635 978 V HN 0.710 nan 8.190 nan 0.000 0.445 979 K N 0.123 120.494 120.400 -0.048 0.000 2.163 979 K HA -0.320 4.000 4.320 0.001 0.000 0.210 979 K C 2.055 178.631 176.600 -0.041 0.000 1.048 979 K CA 2.441 58.701 56.287 -0.044 0.000 0.928 979 K CB -0.229 32.245 32.500 -0.044 0.000 0.716 979 K HN 0.612 nan 8.250 nan 0.000 0.459 980 E N -0.404 119.769 120.200 -0.045 0.000 2.028 980 E HA -0.177 4.174 4.350 0.001 0.000 0.191 980 E C 1.961 178.556 176.600 -0.009 0.000 0.988 980 E CA 0.973 57.352 56.400 -0.034 0.000 0.799 980 E CB -0.169 29.501 29.700 -0.049 0.000 0.755 980 E HN 0.482 nan 8.360 nan 0.000 0.447 981 A N 1.855 124.684 122.820 0.014 0.000 1.836 981 A HA -0.306 4.015 4.320 0.001 0.000 0.215 981 A C 1.914 179.522 177.584 0.040 0.000 1.214 981 A CA 2.033 54.117 52.037 0.078 0.000 0.636 981 A CB -0.980 18.108 19.000 0.147 0.000 0.847 981 A HN 0.260 nan 8.150 nan 0.000 0.451 982 E N -0.294 119.881 120.200 -0.041 0.000 2.200 982 E HA -0.314 4.037 4.350 0.001 0.000 0.211 982 E C 1.875 178.428 176.600 -0.078 0.000 1.048 982 E CA 1.503 57.840 56.400 -0.106 0.000 0.851 982 E CB -0.460 29.171 29.700 -0.115 0.000 0.747 982 E HN 0.569 nan 8.360 nan 0.000 0.462 983 N N 0.862 119.529 118.700 -0.055 0.000 2.062 983 N HA -0.148 4.593 4.740 0.001 0.000 0.191 983 N C 1.653 177.111 175.510 -0.087 0.000 1.042 983 N CA 1.210 54.221 53.050 -0.065 0.000 0.845 983 N CB -0.310 38.153 38.487 -0.039 0.000 1.024 983 N HN 0.130 nan 8.380 nan 0.000 0.424 984 K N 0.705 121.079 120.400 -0.043 0.000 2.059 984 K HA -0.277 4.044 4.320 0.001 0.000 0.212 984 K C 2.005 178.577 176.600 -0.047 0.000 1.050 984 K CA 1.714 57.980 56.287 -0.035 0.000 0.927 984 K CB -0.075 32.427 32.500 0.003 0.000 0.714 984 K HN 0.023 nan 8.250 nan 0.000 0.447 985 Q N 0.969 120.769 119.800 0.001 0.000 2.050 985 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 985 Q C 1.843 177.766 176.000 -0.128 0.000 0.980 985 Q CA 1.758 57.575 55.803 0.023 0.000 0.840 985 Q CB -0.136 28.695 28.738 0.155 0.000 0.898 985 Q HN 0.275 nan 8.270 nan 0.000 0.424 986 R N -0.527 119.837 120.500 -0.226 0.000 2.237 986 R HA 0.021 4.362 4.340 0.001 0.000 0.219 986 R C 2.063 177.808 176.300 -0.925 0.000 1.080 986 R CA 0.713 56.511 56.100 -0.502 0.000 0.995 986 R CB -0.142 29.924 30.300 -0.391 0.000 0.875 986 R HN 0.347 nan 8.270 nan 0.000 0.462 987 L N 0.440 121.371 121.223 -0.486 0.000 2.127 987 L HA -0.069 4.272 4.340 0.001 0.000 0.203 987 L C 1.557 178.301 176.870 -0.212 0.000 1.080 987 L CA 1.443 56.072 54.840 -0.352 0.000 0.768 987 L CB -0.140 41.834 42.059 -0.142 0.000 0.924 987 L HN 0.210 nan 8.230 nan 0.000 0.444 988 E N -0.108 120.001 120.200 -0.152 0.000 2.038 988 E HA -0.300 4.051 4.350 0.001 0.000 0.195 988 E C 1.730 178.282 176.600 -0.079 0.000 1.000 988 E CA 1.516 57.867 56.400 -0.081 0.000 0.803 988 E CB -0.156 29.513 29.700 -0.053 0.000 0.750 988 E HN 0.451 nan 8.360 nan 0.000 0.448 989 D N -0.097 120.220 120.400 -0.138 0.000 2.200 989 D HA -0.226 4.415 4.640 0.001 0.000 0.192 989 D C 1.660 178.000 176.300 0.066 0.000 1.008 989 D CA 1.458 55.407 54.000 -0.085 0.000 0.872 989 D CB 0.046 40.736 40.800 -0.182 0.000 0.923 989 D HN 0.209 nan 8.370 nan 0.000 0.447 990 Y N 0.250 120.527 120.300 -0.038 0.000 2.269 990 Y HA -0.002 4.549 4.550 0.001 0.000 0.294 990 Y C 2.569 178.446 175.900 -0.038 0.000 1.120 990 Y CA 0.547 58.613 58.100 -0.057 0.000 1.159 990 Y CB -1.403 37.008 38.460 -0.082 0.000 1.024 990 Y HN 0.024 nan 8.280 nan 0.000 0.532 991 Q N 1.613 121.479 119.800 0.110 0.000 2.062 991 Q HA -0.271 4.069 4.340 0.001 0.000 0.209 991 Q C 2.371 178.398 176.000 0.044 0.000 0.996 991 Q CA 2.415 58.253 55.803 0.058 0.000 0.859 991 Q CB -0.375 28.378 28.738 0.024 0.000 0.920 991 Q HN 0.383 nan 8.270 nan 0.000 0.415 992 R N -0.324 120.198 120.500 0.036 0.000 2.165 992 R HA -0.196 4.144 4.340 0.001 0.000 0.254 992 R C 1.335 177.654 176.300 0.031 0.000 1.153 992 R CA 2.106 58.223 56.100 0.028 0.000 0.971 992 R CB -0.147 30.169 30.300 0.027 0.000 0.878 992 R HN 0.265 nan 8.270 nan 0.000 0.449 993 R N 0.225 120.752 120.500 0.045 0.000 2.426 993 R HA 0.110 4.451 4.340 0.001 0.000 0.263 993 R C -0.251 176.059 176.300 0.017 0.000 0.961 993 R CA -0.431 55.685 56.100 0.027 0.000 1.086 993 R CB 0.106 30.419 30.300 0.023 0.000 1.186 993 R HN 0.099 nan 8.270 nan 0.000 0.537 994 L N 1.359 122.597 121.223 0.026 0.000 2.426 994 L HA 0.143 4.484 4.340 0.001 0.000 0.271 994 L C -0.528 176.351 176.870 0.015 0.000 1.169 994 L CA 0.471 55.323 54.840 0.021 0.000 0.836 994 L CB 0.829 42.905 42.059 0.028 0.000 1.112 994 L HN -0.088 nan 8.230 nan 0.000 0.465 995 D N 1.725 122.133 120.400 0.013 0.000 2.362 995 D HA 0.808 5.449 4.640 0.001 0.000 0.247 995 D C -0.951 175.359 176.300 0.017 0.000 1.050 995 D CA 0.118 54.126 54.000 0.013 0.000 0.839 995 D CB 1.645 42.451 40.800 0.009 0.000 1.283 995 D HN 0.779 nan 8.370 nan 0.000 0.477 1008 E N 1.009 121.221 120.200 0.019 0.000 2.204 1008 E HA -0.227 4.124 4.350 0.001 0.000 0.194 1008 E C 1.868 178.478 176.600 0.017 0.000 0.989 1008 E CA 1.741 58.151 56.400 0.016 0.000 0.824 1008 E CB 0.357 30.066 29.700 0.014 0.000 0.756 1008 E HN 0.721 nan 8.360 nan 0.000 0.477 1009 E N 0.099 120.310 120.200 0.018 0.000 2.086 1009 E HA -0.077 4.274 4.350 0.001 0.000 0.190 1009 E C 2.415 179.028 176.600 0.021 0.000 0.975 1009 E CA 0.128 56.539 56.400 0.018 0.000 0.813 1009 E CB 0.071 29.782 29.700 0.019 0.000 0.768 1009 E HN 0.230 nan 8.360 nan 0.000 0.457 1010 L N 0.530 121.768 121.223 0.024 0.000 2.127 1010 L HA -0.142 4.199 4.340 0.001 0.000 0.211 1010 L C 2.352 179.238 176.870 0.026 0.000 1.089 1010 L CA 1.213 56.070 54.840 0.028 0.000 0.757 1010 L CB -0.143 41.936 42.059 0.034 0.000 0.899 1010 L HN -0.013 nan 8.230 nan 0.000 0.434 1011 R N -0.402 120.111 120.500 0.023 0.000 2.334 1011 R HA 0.067 4.408 4.340 0.001 0.000 0.220 1011 R C 0.307 176.618 176.300 0.017 0.000 0.917 1011 R CA 0.042 56.155 56.100 0.020 0.000 1.073 1011 R CB -0.014 30.297 30.300 0.019 0.000 1.056 1011 R HN 0.290 nan 8.270 nan 0.000 0.506 1012 N N 0.608 119.318 118.700 0.017 0.000 2.282 1012 N HA 0.061 4.801 4.740 0.001 0.000 0.240 1012 N C -0.524 174.995 175.510 0.016 0.000 1.182 1012 N CA -0.183 52.876 53.050 0.015 0.000 0.874 1012 N CB 0.604 39.099 38.487 0.013 0.000 1.126 1012 N HN 0.075 nan 8.380 nan 0.000 0.516 1013 L N 1.287 122.522 121.223 0.019 0.000 2.704 1013 L HA 0.069 4.409 4.340 0.001 0.000 0.279 1013 L C -0.099 176.783 176.870 0.020 0.000 1.147 1013 L CA 0.230 55.082 54.840 0.020 0.000 0.994 1013 L CB 0.067 42.141 42.059 0.024 0.000 1.332 1013 L HN -0.021 nan 8.230 nan 0.000 0.471 1014 D N 4.713 125.123 120.400 0.016 0.000 2.563 1014 D HA 0.090 4.731 4.640 0.001 0.000 0.222 1014 D C 1.394 177.703 176.300 0.015 0.000 1.145 1014 D CA -0.083 53.926 54.000 0.014 0.000 1.001 1014 D CB 0.372 41.178 40.800 0.010 0.000 1.049 1014 D HN 0.574 nan 8.370 nan 0.000 0.515 1015 L N 1.154 122.390 121.223 0.021 0.000 2.077 1015 L HA -0.359 3.982 4.340 0.001 0.000 0.231 1015 L C 2.284 179.162 176.870 0.013 0.000 1.100 1015 L CA 2.242 57.097 54.840 0.025 0.000 0.819 1015 L CB -1.271 40.809 42.059 0.035 0.000 0.913 1015 L HN 0.438 nan 8.230 nan 0.000 0.446 1016 T N -3.783 110.774 114.554 0.005 0.000 3.163 1016 T HA -0.061 4.289 4.350 0.001 0.000 0.260 1016 T C 1.565 176.263 174.700 -0.004 0.000 1.156 1016 T CA 0.360 62.457 62.100 -0.005 0.000 1.072 1016 T CB -0.105 68.756 68.868 -0.012 0.000 0.937 1016 T HN 0.186 nan 8.240 nan 0.000 0.528 1017 K N 1.394 121.795 120.400 0.002 0.000 2.366 1017 K HA 0.089 4.410 4.320 0.001 0.000 0.198 1017 K C 1.120 177.721 176.600 0.003 0.000 1.044 1017 K CA 0.420 56.708 56.287 0.002 0.000 0.973 1017 K CB 0.167 32.670 32.500 0.005 0.000 0.767 1017 K HN 0.699 nan 8.250 nan 0.000 0.475 1018 R N 0.408 120.911 120.500 0.005 0.000 2.740 1018 R HA 0.390 4.731 4.340 0.001 0.000 0.282 1018 R C -0.859 175.444 176.300 0.004 0.000 0.969 1018 R CA -0.832 55.272 56.100 0.006 0.000 0.918 1018 R CB 1.388 31.695 30.300 0.011 0.000 1.175 1018 R HN -0.296 nan 8.270 nan 0.000 0.464 1019 K N 2.777 123.178 120.400 0.003 0.000 2.368 1019 K HA 0.079 4.399 4.320 0.001 0.000 0.282 1019 K C 0.165 176.768 176.600 0.004 0.000 1.035 1019 K CA -0.088 56.198 56.287 -0.001 0.000 0.973 1019 K CB 0.905 33.403 32.500 -0.004 0.000 0.957 1019 K HN 0.544 nan 8.250 nan 0.000 0.474 1020 M N 3.694 123.295 119.600 0.002 0.000 2.255 1020 M HA 0.105 4.586 4.480 0.001 0.000 0.336 1020 M C -0.233 176.070 176.300 0.004 0.000 1.135 1020 M CA 0.047 55.355 55.300 0.012 0.000 1.145 1020 M CB 0.598 33.206 32.600 0.015 0.000 1.473 1020 M HN 0.564 nan 8.290 nan 0.000 0.462 1021 I N 0.471 121.046 120.570 0.009 0.000 3.650 1021 I HA 0.240 4.411 4.170 0.001 0.000 0.261 1021 I C 0.146 176.267 176.117 0.006 0.000 1.154 1021 I CA 0.556 61.854 61.300 -0.004 0.000 1.418 1021 I CB -0.617 37.377 38.000 -0.010 0.000 1.539 1021 I HN 0.729 nan 8.210 nan 0.000 0.449 1022 H N 1.850 120.818 119.070 -0.170 0.000 2.806 1022 H HA 0.481 5.038 4.556 0.001 0.000 0.367 1022 H C -0.915 174.303 175.328 -0.184 0.000 1.136 1022 H CA -0.682 55.187 56.048 -0.298 0.000 1.178 1022 H CB 1.662 31.031 29.762 -0.655 0.000 1.718 1022 H HN 0.198 nan 8.280 nan 0.000 0.540 1023 E N 3.427 123.270 120.200 -0.596 0.000 2.288 1023 E HA 0.716 5.067 4.350 0.001 0.000 0.268 1023 E C -0.977 175.355 176.600 -0.446 0.000 0.885 1023 E CA -1.296 54.999 56.400 -0.176 0.000 0.767 1023 E CB 2.802 32.596 29.700 0.157 0.000 1.220 1023 E HN 0.796 nan 8.360 nan 0.000 0.427 1024 G N 1.592 110.340 108.800 -0.087 0.000 2.411 1024 G HA2 0.360 4.320 3.960 0.001 0.000 0.295 1024 G HA3 0.360 4.320 3.960 0.001 0.000 0.295 1024 G C -3.260 171.437 174.900 -0.339 0.000 1.542 1024 G CA -1.030 43.933 45.100 -0.230 0.000 0.814 1024 G HN 0.380 nan 8.290 nan 0.000 0.557 1025 P HA 0.589 nan 4.420 nan 0.000 0.275 1025 P C -0.323 176.884 177.300 -0.154 0.000 1.227 1025 P CA -0.228 62.662 63.100 -0.349 0.000 0.781 1025 P CB 1.127 32.666 31.700 -0.267 0.000 0.906 1026 L N 1.647 122.782 121.223 -0.147 0.000 2.301 1026 L HA 0.597 4.938 4.340 0.001 0.000 0.249 1026 L C -0.506 176.321 176.870 -0.072 0.000 1.069 1026 L CA -1.238 53.501 54.840 -0.168 0.000 0.865 1026 L CB 2.123 43.985 42.059 -0.328 0.000 1.467 1026 L HN -0.065 nan 8.230 nan 0.000 0.419 1027 V N 0.030 119.910 119.914 -0.056 0.000 2.462 1027 V HA 0.142 4.263 4.120 0.001 0.000 0.257 1027 V C -0.620 175.527 176.094 0.088 0.000 0.944 1027 V CA -0.484 61.827 62.300 0.018 0.000 0.903 1027 V CB 0.628 32.450 31.823 -0.001 0.000 1.128 1027 V HN 0.568 nan 8.190 nan 0.000 0.486 1028 W N 4.005 125.256 121.300 -0.082 0.000 2.477 1028 W HA 0.062 4.723 4.660 0.001 0.000 0.339 1028 W C 0.343 176.829 176.519 -0.055 0.000 1.195 1028 W CA 0.090 57.398 57.345 -0.061 0.000 1.324 1028 W CB 0.320 29.765 29.460 -0.024 0.000 1.170 1028 W HN 0.381 nan 8.180 nan 0.000 0.570 1029 K N 5.344 125.978 120.400 0.391 0.000 2.687 1029 K HA 0.175 4.495 4.320 0.001 0.000 0.197 1029 K C 0.431 177.064 176.600 0.054 0.000 1.049 1029 K CA -0.441 55.895 56.287 0.082 0.000 1.030 1029 K CB 1.294 33.816 32.500 0.037 0.000 1.261 1029 K HN 0.275 nan 8.250 nan 0.000 0.565 1030 V N 1.426 121.133 119.914 -0.345 0.000 2.970 1030 V HA -0.091 4.029 4.120 0.001 0.000 0.260 1030 V C -0.157 175.828 176.094 -0.181 0.000 1.100 1030 V CA 1.373 63.529 62.300 -0.239 0.000 1.122 1030 V CB -0.407 31.054 31.823 -0.603 0.000 0.721 1030 V HN 0.611 nan 8.190 nan 0.000 0.483 1031 N N -1.914 116.670 118.700 -0.194 0.000 2.367 1031 N HA 0.275 5.016 4.740 0.001 0.000 0.278 1031 N C 0.614 176.070 175.510 -0.090 0.000 1.117 1031 N CA -0.610 52.367 53.050 -0.122 0.000 0.867 1031 N CB 1.207 39.609 38.487 -0.140 0.000 1.649 1031 N HN -0.131 nan 8.380 nan 0.000 0.479 1032 R N 1.342 121.810 120.500 -0.053 0.000 2.070 1032 R HA -0.088 4.252 4.340 0.001 0.000 0.233 1032 R C -0.200 176.070 176.300 -0.049 0.000 1.137 1032 R CA 1.818 57.894 56.100 -0.040 0.000 0.945 1032 R CB -0.213 30.074 30.300 -0.023 0.000 0.845 1032 R HN 0.646 nan 8.270 nan 0.000 0.430 1033 D N 0.557 120.926 120.400 -0.051 0.000 2.384 1033 D HA -0.056 4.585 4.640 0.001 0.000 0.222 1033 D C -0.061 176.199 176.300 -0.066 0.000 0.976 1033 D CA 1.097 55.066 54.000 -0.051 0.000 0.915 1033 D CB 0.078 40.850 40.800 -0.046 0.000 0.896 1033 D HN 0.138 nan 8.370 nan 0.000 0.523 1034 K N -0.134 120.212 120.400 -0.090 0.000 2.767 1034 K HA 0.133 4.453 4.320 0.001 0.000 0.286 1034 K C -1.143 175.363 176.600 -0.157 0.000 1.177 1034 K CA -0.233 55.985 56.287 -0.115 0.000 1.078 1034 K CB 1.477 33.900 32.500 -0.129 0.000 1.358 1034 K HN -0.047 nan 8.250 nan 0.000 0.531 1035 T N 0.033 114.513 114.554 -0.123 0.000 2.829 1035 T HA 0.692 5.043 4.350 0.001 0.000 0.282 1035 T C 0.160 174.793 174.700 -0.111 0.000 0.990 1035 T CA -0.676 61.347 62.100 -0.128 0.000 1.028 1035 T CB 0.900 69.729 68.868 -0.065 0.000 0.951 1035 T HN 0.269 nan 8.240 nan 0.000 0.460 1036 I N 2.015 122.510 120.570 -0.124 0.000 2.569 1036 I HA 0.361 4.532 4.170 0.001 0.000 0.296 1036 I C -0.085 176.062 176.117 0.050 0.000 1.028 1036 I CA -1.063 60.203 61.300 -0.056 0.000 1.082 1036 I CB 2.230 40.166 38.000 -0.106 0.000 1.264 1036 I HN 0.645 nan 8.210 nan 0.000 0.429 1037 D N 3.936 124.367 120.400 0.053 0.000 2.393 1037 D HA 0.627 5.268 4.640 0.001 0.000 0.246 1037 D C -0.519 175.852 176.300 0.119 0.000 1.275 1037 D CA 0.328 54.372 54.000 0.074 0.000 0.979 1037 D CB 0.921 41.748 40.800 0.046 0.000 1.101 1037 D HN 0.241 nan 8.370 nan 0.000 0.505 1038 L N -0.275 121.008 121.223 0.099 0.000 2.720 1038 L HA 0.384 4.724 4.340 0.001 0.000 0.261 1038 L C -1.854 175.090 176.870 0.124 0.000 1.046 1038 L CA -0.892 54.016 54.840 0.113 0.000 0.886 1038 L CB 1.969 44.075 42.059 0.079 0.000 1.493 1038 L HN 0.337 nan 8.230 nan 0.000 0.407 1039 Y N 0.578 120.866 120.300 -0.020 0.000 2.298 1039 Y HA 0.524 5.074 4.550 0.001 0.000 0.322 1039 Y C -1.176 174.709 175.900 -0.025 0.000 1.138 1039 Y CA -0.747 57.336 58.100 -0.028 0.000 1.127 1039 Y CB 1.739 40.165 38.460 -0.057 0.000 1.178 1039 Y HN 0.444 nan 8.280 nan 0.000 0.428 1040 T N 6.657 121.360 114.554 0.247 0.000 2.885 1040 T HA 0.742 5.092 4.350 0.001 0.000 0.285 1040 T C -0.795 174.139 174.700 0.391 0.000 1.019 1040 T CA -0.726 61.475 62.100 0.169 0.000 1.010 1040 T CB 1.449 70.221 68.868 -0.161 0.000 1.022 1040 T HN 0.484 nan 8.240 nan 0.000 0.466 1041 L N 2.772 124.178 121.223 0.304 0.000 2.385 1041 L HA 0.626 4.967 4.340 0.001 0.000 0.273 1041 L C -1.036 175.984 176.870 0.250 0.000 0.990 1041 L CA -1.149 53.865 54.840 0.291 0.000 0.821 1041 L CB 1.718 43.902 42.059 0.208 0.000 1.279 1041 L HN 0.386 nan 8.230 nan 0.000 0.412 1042 L N 4.475 125.837 121.223 0.232 0.000 2.282 1042 L HA 0.671 5.012 4.340 0.001 0.000 0.288 1042 L C -0.728 176.194 176.870 0.086 0.000 1.033 1042 L CA 0.099 55.043 54.840 0.174 0.000 0.807 1042 L CB 1.140 43.301 42.059 0.171 0.000 1.209 1042 L HN 0.483 nan 8.230 nan 0.000 0.423 1043 L N 2.679 123.941 121.223 0.065 0.000 2.183 1043 L HA 0.507 4.848 4.340 0.001 0.000 0.253 1043 L C 0.926 177.812 176.870 0.027 0.000 1.048 1043 L CA -0.820 54.044 54.840 0.041 0.000 0.890 1043 L CB 1.038 43.120 42.059 0.039 0.000 1.476 1043 L HN 0.534 nan 8.230 nan 0.000 0.455 1044 E N 0.084 120.296 120.200 0.019 0.000 2.333 1044 E HA -0.208 4.143 4.350 0.001 0.000 0.198 1044 E C -0.221 176.387 176.600 0.014 0.000 1.007 1044 E CA 1.633 58.041 56.400 0.013 0.000 0.845 1044 E CB 0.232 29.939 29.700 0.010 0.000 0.766 1044 E HN 0.736 nan 8.360 nan 0.000 0.507 1045 D N -1.883 118.526 120.400 0.015 0.000 2.619 1045 D HA 0.145 4.786 4.640 0.001 0.000 0.300 1045 D C -0.118 176.188 176.300 0.010 0.000 1.502 1045 D CA -0.236 53.771 54.000 0.013 0.000 0.865 1045 D CB -0.319 40.488 40.800 0.011 0.000 1.343 1045 D HN 0.037 nan 8.370 nan 0.000 0.447 1046 I N 0.555 121.133 120.570 0.013 0.000 2.692 1046 I HA 0.329 4.500 4.170 0.001 0.000 0.293 1046 I C -1.579 174.546 176.117 0.013 0.000 1.200 1046 I CA -1.295 60.008 61.300 0.005 0.000 1.036 1046 I CB 2.833 40.839 38.000 0.009 0.000 1.258 1046 I HN -0.091 nan 8.210 nan 0.000 0.421 1047 L N 7.308 128.521 121.223 -0.017 0.000 2.307 1047 L HA 0.654 4.995 4.340 0.001 0.000 0.282 1047 L C -0.930 175.915 176.870 -0.041 0.000 1.051 1047 L CA -0.233 54.599 54.840 -0.012 0.000 0.804 1047 L CB 1.625 43.641 42.059 -0.072 0.000 1.197 1047 L HN 0.310 nan 8.230 nan 0.000 0.431 1048 V N 6.466 126.381 119.914 0.001 0.000 2.409 1048 V HA 0.397 4.518 4.120 0.001 0.000 0.291 1048 V C -0.187 175.899 176.094 -0.013 0.000 1.020 1048 V CA -0.562 61.738 62.300 -0.000 0.000 0.848 1048 V CB 1.555 33.402 31.823 0.040 0.000 0.990 1048 V HN 0.571 nan 8.190 nan 0.000 0.430 1049 L N 6.380 127.579 121.223 -0.041 0.000 2.272 1049 L HA 0.507 4.848 4.340 0.001 0.000 0.284 1049 L C -0.569 176.329 176.870 0.048 0.000 1.045 1049 L CA -0.048 54.765 54.840 -0.045 0.000 0.842 1049 L CB 0.700 42.684 42.059 -0.125 0.000 1.224 1049 L HN 0.428 nan 8.230 nan 0.000 0.430 1050 L N 3.943 125.202 121.223 0.060 0.000 2.296 1050 L HA 0.448 4.789 4.340 0.001 0.000 0.286 1050 L C -0.081 176.836 176.870 0.078 0.000 1.023 1050 L CA -0.488 54.384 54.840 0.053 0.000 0.812 1050 L CB 1.560 43.614 42.059 -0.008 0.000 1.223 1050 L HN 0.570 nan 8.230 nan 0.000 0.421 1051 Q N 4.062 123.902 119.800 0.067 0.000 2.241 1051 Q HA 0.340 4.681 4.340 0.001 0.000 0.254 1051 Q C -0.737 175.271 176.000 0.014 0.000 0.917 1051 Q CA -0.736 55.101 55.803 0.058 0.000 0.919 1051 Q CB 2.254 31.030 28.738 0.062 0.000 1.237 1051 Q HN 0.430 nan 8.270 nan 0.000 0.434 1052 K N 2.061 122.467 120.400 0.011 0.000 2.358 1052 K HA 0.377 4.698 4.320 0.001 0.000 0.260 1052 K C -0.837 175.760 176.600 -0.006 0.000 0.956 1052 K CA -0.657 55.618 56.287 -0.019 0.000 0.834 1052 K CB 1.773 34.256 32.500 -0.029 0.000 1.102 1052 K HN 0.511 nan 8.250 nan 0.000 0.431 1053 Q N 2.800 122.593 119.800 -0.012 0.000 2.325 1053 Q HA 0.149 4.489 4.340 0.001 0.000 0.270 1053 Q C -0.974 175.019 176.000 -0.011 0.000 1.020 1053 Q CA -0.212 55.587 55.803 -0.007 0.000 0.785 1053 Q CB 1.717 30.453 28.738 -0.003 0.000 1.259 1053 Q HN 0.798 nan 8.270 nan 0.000 0.452 1054 D N 1.081 121.477 120.400 -0.008 0.000 4.450 1054 D HA -0.314 4.326 4.640 0.001 0.000 0.209 1054 D C 0.306 176.597 176.300 -0.015 0.000 0.603 1054 D CA 2.520 56.516 54.000 -0.008 0.000 1.127 1054 D CB -0.495 40.302 40.800 -0.005 0.000 0.621 1054 D HN 0.666 nan 8.370 nan 0.000 0.431 1055 D N 0.155 120.546 120.400 -0.016 0.000 2.338 1055 D HA 0.124 4.764 4.640 0.001 0.000 0.224 1055 D C 0.818 177.097 176.300 -0.037 0.000 0.967 1055 D CA 0.559 54.547 54.000 -0.020 0.000 0.896 1055 D CB 0.071 40.866 40.800 -0.008 0.000 1.028 1055 D HN 0.213 nan 8.370 nan 0.000 0.493 1056 R N 0.318 120.798 120.500 -0.032 0.000 2.549 1056 R HA 0.642 4.983 4.340 0.001 0.000 0.267 1056 R C -0.383 175.881 176.300 -0.060 0.000 1.045 1056 R CA -0.598 55.479 56.100 -0.038 0.000 1.115 1056 R CB 1.303 31.592 30.300 -0.017 0.000 1.121 1056 R HN -0.039 nan 8.270 nan 0.000 0.543 1057 L N 1.443 122.625 121.223 -0.069 0.000 2.356 1057 L HA 0.522 4.862 4.340 0.001 0.000 0.277 1057 L C -0.443 176.406 176.870 -0.035 0.000 0.996 1057 L CA -0.834 53.955 54.840 -0.086 0.000 0.822 1057 L CB 1.760 43.717 42.059 -0.171 0.000 1.256 1057 L HN 0.267 nan 8.230 nan 0.000 0.413 1078 P HA 0.183 nan 4.420 nan 0.000 0.245 1078 P C -0.030 177.286 177.300 0.026 0.000 1.203 1078 P CA 0.250 63.422 63.100 0.120 0.000 0.792 1078 P CB 0.201 31.978 31.700 0.128 0.000 0.997 1079 V N 2.271 122.204 119.914 0.032 0.000 2.427 1079 V HA 0.271 4.392 4.120 0.001 0.000 0.286 1079 V C 0.676 176.752 176.094 -0.031 0.000 1.034 1079 V CA -0.416 61.882 62.300 -0.003 0.000 0.893 1079 V CB 1.541 33.376 31.823 0.019 0.000 0.982 1079 V HN -0.086 nan 8.190 nan 0.000 0.452 1080 I N 3.334 123.846 120.570 -0.096 0.000 2.934 1080 I HA 0.344 4.515 4.170 0.001 0.000 0.312 1080 I C 0.343 176.413 176.117 -0.079 0.000 1.342 1080 I CA -0.595 60.618 61.300 -0.146 0.000 0.946 1080 I CB 0.075 37.844 38.000 -0.385 0.000 2.034 1080 I HN 0.491 nan 8.210 nan 0.000 0.604 1081 K N 2.099 122.482 120.400 -0.028 0.000 2.511 1081 K HA 0.073 4.393 4.320 0.001 0.000 0.280 1081 K C 0.840 177.435 176.600 -0.008 0.000 1.008 1081 K CA 0.281 56.562 56.287 -0.010 0.000 1.050 1081 K CB 0.903 33.407 32.500 0.006 0.000 0.889 1081 K HN 0.547 nan 8.250 nan 0.000 0.484 1082 L N 2.248 123.468 121.223 -0.005 0.000 2.591 1082 L HA -0.044 4.297 4.340 0.001 0.000 0.228 1082 L C 1.746 178.621 176.870 0.008 0.000 1.133 1082 L CA 0.060 54.900 54.840 0.000 0.000 0.880 1082 L CB -0.123 41.938 42.059 0.004 0.000 1.033 1082 L HN 0.643 nan 8.230 nan 0.000 0.450 1083 S N 0.223 115.929 115.700 0.010 0.000 2.393 1083 S HA -0.188 4.283 4.470 0.001 0.000 0.234 1083 S C 1.113 175.722 174.600 0.015 0.000 1.064 1083 S CA 2.156 60.363 58.200 0.013 0.000 1.088 1083 S CB -0.424 62.784 63.200 0.014 0.000 0.939 1083 S HN 0.679 nan 8.310 nan 0.000 0.448 1084 T N -0.605 113.959 114.554 0.017 0.000 3.038 1084 T HA 0.698 5.049 4.350 0.001 0.000 0.344 1084 T C -0.815 173.898 174.700 0.023 0.000 1.054 1084 T CA -0.679 61.434 62.100 0.021 0.000 1.092 1084 T CB 1.124 70.006 68.868 0.024 0.000 1.031 1084 T HN -0.054 nan 8.240 nan 0.000 0.482 1085 V N 3.905 123.832 119.914 0.021 0.000 2.971 1085 V HA 0.699 4.820 4.120 0.001 0.000 0.309 1085 V C -0.910 175.202 176.094 0.031 0.000 1.130 1085 V CA -0.962 61.352 62.300 0.024 0.000 0.964 1085 V CB 2.352 34.177 31.823 0.003 0.000 1.029 1085 V HN 0.879 nan 8.190 nan 0.000 0.427 1086 L N 2.634 123.883 121.223 0.044 0.000 2.415 1086 L HA 0.783 5.124 4.340 0.001 0.000 0.256 1086 L C -1.245 175.669 176.870 0.073 0.000 1.010 1086 L CA -0.900 53.969 54.840 0.048 0.000 0.826 1086 L CB 2.549 44.632 42.059 0.039 0.000 1.405 1086 L HN 0.358 nan 8.230 nan 0.000 0.410 1087 V N 1.195 121.155 119.914 0.077 0.000 2.769 1087 V HA 0.671 4.791 4.120 0.001 0.000 0.312 1087 V C -0.324 175.843 176.094 0.122 0.000 1.061 1087 V CA -0.464 61.901 62.300 0.109 0.000 0.931 1087 V CB 2.244 34.118 31.823 0.085 0.000 1.010 1087 V HN 0.790 nan 8.190 nan 0.000 0.433 1088 R N 1.443 122.061 120.500 0.197 0.000 3.515 1088 R HA 0.680 5.020 4.340 0.001 0.000 0.239 1088 R C -1.114 175.354 176.300 0.279 0.000 1.336 1088 R CA -0.317 55.906 56.100 0.205 0.000 0.959 1088 R CB 1.277 31.668 30.300 0.151 0.000 1.524 1088 R HN 0.765 nan 8.270 nan 0.000 0.466 1089 Q N -0.888 119.133 119.800 0.369 0.000 2.832 1089 Q HA 0.436 4.777 4.340 0.001 0.000 0.322 1089 Q C -1.302 174.953 176.000 0.425 0.000 0.842 1089 Q CA -0.851 55.144 55.803 0.320 0.000 0.780 1089 Q CB 2.208 31.032 28.738 0.143 0.000 1.411 1089 Q HN 0.283 nan 8.270 nan 0.000 0.490 1095 K N 1.023 121.412 120.400 -0.018 0.000 2.800 1095 K HA 0.773 5.093 4.320 0.001 0.000 0.185 1095 K C -1.251 175.314 176.600 -0.059 0.000 1.082 1095 K CA -0.085 56.188 56.287 -0.022 0.000 0.978 1095 K CB 1.597 34.091 32.500 -0.010 0.000 1.364 1095 K HN 0.323 nan 8.250 nan 0.000 0.592 1096 A N 1.899 124.670 122.820 -0.081 0.000 2.385 1096 A HA 0.610 4.931 4.320 0.001 0.000 0.290 1096 A C -1.026 176.434 177.584 -0.207 0.000 1.094 1096 A CA -0.662 51.277 52.037 -0.164 0.000 0.729 1096 A CB 0.659 19.546 19.000 -0.188 0.000 1.194 1096 A HN 0.404 nan 8.150 nan 0.000 0.442 1097 L N 0.846 121.933 121.223 -0.227 0.000 2.358 1097 L HA 0.619 4.960 4.340 0.001 0.000 0.268 1097 L C -0.953 175.728 176.870 -0.315 0.000 1.032 1097 L CA -0.657 54.082 54.840 -0.169 0.000 0.805 1097 L CB 1.471 43.490 42.059 -0.067 0.000 1.253 1097 L HN 0.686 nan 8.230 nan 0.000 0.452 1098 F N 0.919 120.880 119.950 0.018 0.000 2.359 1098 F HA 0.326 4.854 4.527 0.002 0.000 0.370 1098 F C 0.037 175.857 175.800 0.033 0.000 1.077 1098 F CA -0.532 57.491 58.000 0.039 0.000 1.136 1098 F CB 1.251 40.277 39.000 0.042 0.000 1.387 1098 F HN -0.054 nan 8.300 nan 0.000 0.468 1099 V N 5.269 125.275 119.914 0.153 0.000 2.614 1099 V HA 0.269 4.390 4.120 0.001 0.000 0.291 1099 V C 0.335 176.569 176.094 0.233 0.000 1.049 1099 V CA -0.145 62.207 62.300 0.087 0.000 1.038 1099 V CB 1.021 32.762 31.823 -0.137 0.000 0.980 1099 V HN 0.426 nan 8.190 nan 0.000 0.481 1100 I N 3.591 124.262 120.570 0.167 0.000 2.689 1100 I HA 0.673 4.844 4.170 0.001 0.000 0.299 1100 I C -0.031 176.179 176.117 0.154 0.000 1.059 1100 I CA -0.055 61.361 61.300 0.194 0.000 1.055 1100 I CB 2.290 40.364 38.000 0.124 0.000 1.243 1100 I HN 0.594 nan 8.210 nan 0.000 0.425 1109 I N 1.826 122.367 120.570 -0.049 0.000 2.647 1109 I HA 0.474 4.645 4.170 0.001 0.000 0.295 1109 I C -1.550 174.577 176.117 0.017 0.000 1.078 1109 I CA -0.829 60.553 61.300 0.136 0.000 1.048 1109 I CB 1.771 39.899 38.000 0.213 0.000 1.239 1109 I HN 0.500 nan 8.210 nan 0.000 0.421 1110 Y N 3.422 123.811 120.300 0.150 0.000 2.363 1110 Y HA 0.335 4.886 4.550 0.001 0.000 0.325 1110 Y C 0.058 175.893 175.900 -0.108 0.000 0.984 1110 Y CA -0.974 57.138 58.100 0.020 0.000 1.248 1110 Y CB 1.074 39.376 38.460 -0.263 0.000 1.116 1110 Y HN 0.460 nan 8.280 nan 0.000 0.470 1111 E N 3.835 124.056 120.200 0.034 0.000 2.383 1111 E HA 0.527 4.877 4.350 0.001 0.000 0.264 1111 E C -1.528 175.019 176.600 -0.089 0.000 1.050 1111 E CA -0.251 56.040 56.400 -0.182 0.000 0.896 1111 E CB 0.657 30.274 29.700 -0.139 0.000 0.982 1111 E HN 0.699 nan 8.360 nan 0.000 0.424 1112 L N 4.274 125.383 121.223 -0.190 0.000 2.541 1112 L HA 0.283 4.623 4.340 0.001 0.000 0.266 1112 L C -1.275 175.481 176.870 -0.190 0.000 0.966 1112 L CA -0.766 53.948 54.840 -0.210 0.000 0.871 1112 L CB 1.997 43.848 42.059 -0.347 0.000 1.232 1112 L HN 0.345 nan 8.230 nan 0.000 0.408 1113 V N 2.911 122.749 119.914 -0.126 0.000 2.318 1113 V HA 0.585 4.705 4.120 0.001 0.000 0.271 1113 V C 0.788 176.825 176.094 -0.096 0.000 1.030 1113 V CA -0.493 61.751 62.300 -0.094 0.000 0.844 1113 V CB 1.340 33.134 31.823 -0.049 0.000 1.015 1113 V HN 0.823 nan 8.190 nan 0.000 0.460 1114 A N 4.165 126.933 122.820 -0.085 0.000 2.466 1114 A HA 0.270 4.591 4.320 0.001 0.000 0.238 1114 A C 0.850 178.423 177.584 -0.018 0.000 1.074 1114 A CA 0.068 52.081 52.037 -0.040 0.000 0.774 1114 A CB 0.274 19.286 19.000 0.019 0.000 1.015 1114 A HN 0.881 nan 8.150 nan 0.000 0.498 1115 Q N -0.584 119.214 119.800 -0.003 0.000 2.319 1115 Q HA 0.131 4.472 4.340 0.001 0.000 0.209 1115 Q C 0.432 176.437 176.000 0.008 0.000 0.884 1115 Q CA 0.878 56.680 55.803 -0.002 0.000 0.938 1115 Q CB 0.509 29.243 28.738 -0.007 0.000 1.098 1115 Q HN 0.944 nan 8.270 nan 0.000 0.517 1116 T N -4.905 109.662 114.554 0.021 0.000 2.838 1116 T HA 0.422 4.773 4.350 0.001 0.000 0.292 1116 T C 0.842 175.560 174.700 0.029 0.000 1.113 1116 T CA -0.797 61.316 62.100 0.022 0.000 1.008 1116 T CB 1.120 70.002 68.868 0.023 0.000 1.259 1116 T HN -0.208 nan 8.240 nan 0.000 0.520 1117 V N 1.077 121.005 119.914 0.023 0.000 2.239 1117 V HA -0.081 4.040 4.120 0.001 0.000 0.236 1117 V C 2.979 179.090 176.094 0.029 0.000 1.040 1117 V CA 2.098 64.411 62.300 0.022 0.000 0.996 1117 V CB -1.282 30.549 31.823 0.013 0.000 0.640 1117 V HN 1.105 nan 8.190 nan 0.000 0.456 1118 S N -0.296 115.416 115.700 0.020 0.000 2.399 1118 S HA -0.368 4.103 4.470 0.001 0.000 0.235 1118 S C 1.927 176.541 174.600 0.024 0.000 1.063 1118 S CA 2.539 60.747 58.200 0.013 0.000 1.070 1118 S CB -0.562 62.639 63.200 0.001 0.000 0.904 1118 S HN 0.690 nan 8.310 nan 0.000 0.456 1119 E N 0.521 120.752 120.200 0.052 0.000 2.219 1119 E HA -0.249 4.101 4.350 0.001 0.000 0.198 1119 E C 2.022 178.741 176.600 0.198 0.000 0.998 1119 E CA 1.611 58.079 56.400 0.113 0.000 0.818 1119 E CB -0.165 29.637 29.700 0.171 0.000 0.741 1119 E HN 0.838 nan 8.360 nan 0.000 0.477 1120 K N 0.220 120.700 120.400 0.135 0.000 2.062 1120 K HA -0.031 4.290 4.320 0.001 0.000 0.205 1120 K C 1.990 178.660 176.600 0.117 0.000 1.051 1120 K CA 1.679 58.046 56.287 0.133 0.000 0.941 1120 K CB -0.464 32.071 32.500 0.057 0.000 0.719 1120 K HN -0.151 nan 8.250 nan 0.000 0.440 1121 T N 0.776 115.367 114.554 0.061 0.000 2.821 1121 T HA -0.056 4.295 4.350 0.001 0.000 0.267 1121 T C 1.931 176.637 174.700 0.009 0.000 1.046 1121 T CA 1.185 63.304 62.100 0.033 0.000 1.139 1121 T CB -0.310 68.564 68.868 0.009 0.000 0.871 1121 T HN 0.037 nan 8.240 nan 0.000 0.454 1122 V N 0.080 119.975 119.914 -0.032 0.000 2.220 1122 V HA -0.227 3.893 4.120 0.001 0.000 0.246 1122 V C 2.094 178.089 176.094 -0.165 0.000 1.049 1122 V CA 1.701 63.903 62.300 -0.163 0.000 1.003 1122 V CB -0.792 30.848 31.823 -0.306 0.000 0.634 1122 V HN 0.565 nan 8.190 nan 0.000 0.444 1123 W N 0.009 121.237 121.300 -0.121 0.000 2.298 1123 W HA -0.323 4.337 4.660 0.001 0.000 0.328 1123 W C 2.783 179.269 176.519 -0.055 0.000 1.259 1123 W CA 2.543 59.846 57.345 -0.070 0.000 1.251 1123 W CB -0.644 28.799 29.460 -0.028 0.000 1.161 1123 W HN 0.254 nan 8.180 nan 0.000 0.466 1124 Q N 0.352 120.281 119.800 0.214 0.000 1.935 1124 Q HA -0.358 3.982 4.340 0.001 0.000 0.212 1124 Q C 2.108 178.148 176.000 0.066 0.000 1.008 1124 Q CA 2.380 58.255 55.803 0.121 0.000 0.868 1124 Q CB -0.902 27.886 28.738 0.082 0.000 0.946 1124 Q HN 0.153 nan 8.270 nan 0.000 0.418 1125 D N -0.102 120.313 120.400 0.024 0.000 2.268 1125 D HA -0.246 4.395 4.640 0.001 0.000 0.189 1125 D C 1.951 178.244 176.300 -0.011 0.000 1.010 1125 D CA 2.148 56.145 54.000 -0.005 0.000 0.862 1125 D CB -0.452 40.327 40.800 -0.036 0.000 0.943 1125 D HN 0.430 nan 8.370 nan 0.000 0.451 1126 L N 0.253 121.452 121.223 -0.038 0.000 2.141 1126 L HA -0.107 4.234 4.340 0.001 0.000 0.209 1126 L C 2.639 179.512 176.870 0.005 0.000 1.094 1126 L CA 0.589 55.398 54.840 -0.050 0.000 0.763 1126 L CB -0.318 41.658 42.059 -0.138 0.000 0.908 1126 L HN 0.170 nan 8.230 nan 0.000 0.437 1127 I N -1.305 119.297 120.570 0.053 0.000 2.500 1127 I HA -0.193 3.978 4.170 0.001 0.000 0.252 1127 I C 2.459 178.602 176.117 0.044 0.000 1.142 1127 I CA 0.571 61.916 61.300 0.075 0.000 1.451 1127 I CB -0.708 37.365 38.000 0.121 0.000 1.093 1127 I HN 0.366 nan 8.210 nan 0.000 0.430 1128 C N 1.142 120.464 119.300 0.037 0.000 2.489 1128 C HA -0.025 4.436 4.460 0.001 0.000 0.279 1128 C C 2.789 177.790 174.990 0.017 0.000 1.266 1128 C CA 0.174 59.209 59.018 0.027 0.000 1.707 1128 C CB -1.277 26.479 27.740 0.027 0.000 2.059 1128 C HN 0.426 nan 8.230 nan 0.000 0.481 1129 R N 0.587 121.093 120.500 0.010 0.000 2.200 1129 R HA -0.089 4.252 4.340 0.001 0.000 0.234 1129 R C 2.065 178.367 176.300 0.005 0.000 1.127 1129 R CA 1.079 57.181 56.100 0.003 0.000 0.989 1129 R CB -0.260 30.035 30.300 -0.007 0.000 0.869 1129 R HN 0.537 nan 8.270 nan 0.000 0.459 1130 M N -0.529 119.076 119.600 0.009 0.000 2.216 1130 M HA 0.051 4.531 4.480 0.001 0.000 0.264 1130 M C 2.389 178.697 176.300 0.014 0.000 1.080 1130 M CA 1.131 56.438 55.300 0.011 0.000 1.153 1130 M CB -0.993 31.617 32.600 0.017 0.000 1.356 1130 M HN 0.072 nan 8.290 nan 0.000 0.432 1131 A N 0.238 123.068 122.820 0.017 0.000 2.070 1131 A HA 0.049 4.369 4.320 0.001 0.000 0.220 1131 A C 2.350 179.942 177.584 0.014 0.000 1.159 1131 A CA 1.829 53.876 52.037 0.016 0.000 0.656 1131 A CB -0.737 18.274 19.000 0.019 0.000 0.800 1131 A HN 0.471 nan 8.150 nan 0.000 0.453 1132 A N -1.255 121.573 122.820 0.013 0.000 1.897 1132 A HA -0.018 4.303 4.320 0.001 0.000 0.215 1132 A C 2.405 179.995 177.584 0.011 0.000 1.181 1132 A CA 1.874 53.918 52.037 0.012 0.000 0.620 1132 A CB -0.693 18.313 19.000 0.010 0.000 0.821 1132 A HN 0.458 nan 8.150 nan 0.000 0.443 1133 S N -1.038 114.668 115.700 0.010 0.000 2.496 1133 S HA 0.029 4.499 4.470 0.001 0.000 0.224 1133 S C 1.615 176.221 174.600 0.011 0.000 0.996 1133 S CA 0.853 59.059 58.200 0.010 0.000 0.927 1133 S CB -0.204 63.002 63.200 0.009 0.000 0.774 1133 S HN 0.243 nan 8.310 nan 0.000 0.524 1134 V N 1.342 121.262 119.914 0.011 0.000 2.719 1134 V HA 0.039 4.160 4.120 0.001 0.000 0.252 1134 V C 2.002 178.103 176.094 0.011 0.000 1.065 1134 V CA 1.355 63.661 62.300 0.011 0.000 1.086 1134 V CB -0.283 31.547 31.823 0.012 0.000 0.700 1134 V HN 0.386 nan 8.190 nan 0.000 0.467 1135 K N 0.327 120.734 120.400 0.012 0.000 2.284 1135 K HA -0.040 4.281 4.320 0.001 0.000 0.198 1135 K C 2.053 178.659 176.600 0.011 0.000 1.048 1135 K CA 0.796 57.090 56.287 0.011 0.000 0.987 1135 K CB 0.090 32.597 32.500 0.012 0.000 0.800 1135 K HN 0.624 nan 8.250 nan 0.000 0.486 1136 E N 1.617 121.823 120.200 0.010 0.000 2.153 1136 E HA -0.229 4.122 4.350 0.001 0.000 0.194 1136 E C 1.635 178.241 176.600 0.010 0.000 0.988 1136 E CA 1.417 57.823 56.400 0.010 0.000 0.811 1136 E CB -0.199 29.507 29.700 0.010 0.000 0.746 1136 E HN 0.233 nan 8.360 nan 0.000 0.466 1137 Q N 0.507 120.313 119.800 0.010 0.000 2.224 1137 Q HA -0.052 4.288 4.340 0.001 0.000 0.203 1137 Q C 0.461 176.467 176.000 0.010 0.000 0.970 1137 Q CA 0.819 56.628 55.803 0.010 0.000 0.865 1137 Q CB -0.079 28.665 28.738 0.010 0.000 0.922 1137 Q HN 0.341 nan 8.270 nan 0.000 0.445 1138 S N 0.000 115.706 115.700 0.010 0.000 2.498 1138 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1138 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1138 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1138 S HN 0.000 nan 8.310 nan 0.000 0.517