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 3q6z_1_A DATA FIRST_RESID 792 DATA SEQUENCE CFSRTVLAPG VVLIVQQGDL ARLPVDVVVN ASNEDLKHYG GLAAALSKAA DATA SEQUENCE GPELQADCDQ IVKREGRLLP GNATISKAGK LPYHHVIHAV GPRWSGYEAP DATA SEQUENCE RCVYLLRRAV QLSLCLAEKY KYRSIAIPAI SSGVFGFPLG RCVETIVSAI DATA SEQUENCE KENFQFKKXX HCLKEIYLVD VSEKTVEAFA EAVKTVF 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 792 C HA 0.000 nan 4.460 nan 0.000 0.325 792 C C 0.000 175.099 174.990 0.181 0.000 1.270 792 C CA 0.000 59.126 59.018 0.179 0.000 1.963 792 C CB 0.000 27.786 27.740 0.077 0.000 2.134 793 F N 3.096 123.036 119.950 -0.018 0.000 2.653 793 F HA 0.344 4.980 4.527 0.181 0.000 0.288 793 F C 1.446 177.225 175.800 -0.034 0.000 1.121 793 F CA 0.779 58.769 58.000 -0.016 0.000 1.384 793 F CB 0.656 39.658 39.000 0.003 0.000 1.115 793 F HN 0.820 nan 8.300 nan 0.000 0.599 794 S N -0.367 115.403 115.700 0.117 0.000 2.567 794 S HA 0.578 5.156 4.470 0.180 0.000 0.270 794 S C -1.240 173.316 174.600 -0.074 0.000 1.152 794 S CA -1.008 57.194 58.200 0.003 0.000 0.835 794 S CB 2.738 65.938 63.200 -0.001 0.000 1.115 794 S HN 0.145 nan 8.310 nan 0.000 0.459 795 R N 0.495 120.922 120.500 -0.121 0.000 2.564 795 R HA 0.681 5.130 4.340 0.180 0.000 0.284 795 R C -1.786 174.380 176.300 -0.224 0.000 1.031 795 R CA -0.305 55.690 56.100 -0.175 0.000 0.904 795 R CB 2.093 32.308 30.300 -0.141 0.000 1.199 795 R HN 0.861 nan 8.270 nan 0.000 0.443 796 T N 3.134 117.506 114.554 -0.304 0.000 3.011 796 T HA 0.227 4.685 4.350 0.180 0.000 0.303 796 T C -0.785 173.697 174.700 -0.364 0.000 0.997 796 T CA -0.527 61.329 62.100 -0.408 0.000 1.007 796 T CB 1.769 70.213 68.868 -0.706 0.000 1.017 796 T HN 0.237 nan 8.240 nan 0.000 0.443 797 V N 4.862 124.610 119.914 -0.277 0.000 2.530 797 V HA 0.236 4.464 4.120 0.180 0.000 0.282 797 V C 1.010 176.977 176.094 -0.213 0.000 1.048 797 V CA -0.095 62.072 62.300 -0.222 0.000 0.997 797 V CB 0.899 32.636 31.823 -0.143 0.000 0.987 797 V HN 0.844 nan 8.190 nan 0.000 0.477 798 L N 3.834 124.903 121.223 -0.257 0.000 2.556 798 L HA 0.594 5.042 4.340 0.180 0.000 0.226 798 L C 0.738 177.515 176.870 -0.156 0.000 1.089 798 L CA 0.765 55.477 54.840 -0.214 0.000 0.864 798 L CB 0.274 42.017 42.059 -0.527 0.000 1.067 798 L HN 0.824 nan 8.230 nan 0.000 0.477 799 A N -1.109 121.611 122.820 -0.167 0.000 2.522 799 A HA 0.515 4.944 4.320 0.180 0.000 0.294 799 A C -2.867 174.676 177.584 -0.068 0.000 1.001 799 A CA -0.851 51.142 52.037 -0.074 0.000 0.642 799 A CB 0.011 18.981 19.000 -0.050 0.000 1.326 799 A HN -0.230 nan 8.150 nan 0.000 0.435 800 P HA 0.374 nan 4.420 nan 0.000 0.267 800 P C 0.950 178.239 177.300 -0.018 0.000 1.209 800 P CA 2.052 65.146 63.100 -0.010 0.000 0.763 800 P CB 0.505 32.217 31.700 0.020 0.000 0.816 801 G N 1.808 110.583 108.800 -0.043 0.000 2.179 801 G HA2 -0.180 3.888 3.960 0.180 0.000 0.257 801 G HA3 -0.180 3.888 3.960 0.180 0.000 0.257 801 G C -0.145 174.705 174.900 -0.083 0.000 1.010 801 G CA 0.000 45.073 45.100 -0.045 0.000 0.736 801 G HN 0.533 nan 8.290 nan 0.000 0.513 802 V N 0.177 119.997 119.914 -0.157 0.000 2.525 802 V HA 0.693 4.921 4.120 0.180 0.000 0.299 802 V C 0.285 176.175 176.094 -0.340 0.000 1.034 802 V CA -0.394 61.736 62.300 -0.283 0.000 0.863 802 V CB 1.903 33.453 31.823 -0.455 0.000 0.999 802 V HN 1.037 nan 8.190 nan 0.000 0.423 803 V N 3.008 122.722 119.914 -0.334 0.000 2.769 803 V HA 0.800 5.029 4.120 0.180 0.000 0.312 803 V C -0.856 174.998 176.094 -0.400 0.000 1.061 803 V CA -1.046 61.050 62.300 -0.340 0.000 0.931 803 V CB 2.014 33.668 31.823 -0.281 0.000 1.010 803 V HN 0.659 nan 8.190 nan 0.000 0.433 804 L N 4.615 125.607 121.223 -0.385 0.000 2.287 804 L HA 0.713 5.162 4.340 0.180 0.000 0.287 804 L C -0.629 176.024 176.870 -0.361 0.000 1.022 804 L CA -0.111 54.509 54.840 -0.367 0.000 0.814 804 L CB 0.866 42.742 42.059 -0.305 0.000 1.217 804 L HN 0.699 nan 8.230 nan 0.000 0.420 805 I N 5.590 125.909 120.570 -0.419 0.000 2.436 805 I HA 0.412 4.691 4.170 0.180 0.000 0.289 805 I C -0.796 175.188 176.117 -0.223 0.000 1.010 805 I CA -0.904 60.190 61.300 -0.344 0.000 1.098 805 I CB 2.039 39.724 38.000 -0.524 0.000 1.266 805 I HN 0.214 nan 8.210 nan 0.000 0.434 806 V N 6.238 126.077 119.914 -0.124 0.000 2.427 806 V HA 0.465 4.693 4.120 0.180 0.000 0.286 806 V C -0.212 175.892 176.094 0.018 0.000 1.034 806 V CA -0.342 61.898 62.300 -0.100 0.000 0.893 806 V CB 1.430 33.222 31.823 -0.052 0.000 0.982 806 V HN 0.735 nan 8.190 nan 0.000 0.452 807 Q N 2.397 122.188 119.800 -0.015 0.000 2.377 807 Q HA 0.395 4.844 4.340 0.180 0.000 0.279 807 Q C -1.174 174.804 176.000 -0.037 0.000 1.049 807 Q CA -0.684 55.157 55.803 0.063 0.000 0.825 807 Q CB 3.131 31.936 28.738 0.112 0.000 1.401 807 Q HN 0.767 nan 8.270 nan 0.000 0.404 808 Q N 0.119 119.923 119.800 0.007 0.000 2.293 808 Q HA 0.661 5.110 4.340 0.180 0.000 0.251 808 Q C -0.474 175.528 176.000 0.005 0.000 0.930 808 Q CA 0.189 55.980 55.803 -0.020 0.000 0.893 808 Q CB 1.001 29.763 28.738 0.040 0.000 1.215 808 Q HN 0.801 nan 8.270 nan 0.000 0.425 809 G N 1.885 110.675 108.800 -0.016 0.000 2.313 809 G HA2 0.078 4.147 3.960 0.180 0.000 0.296 809 G HA3 0.078 4.147 3.960 0.180 0.000 0.296 809 G C -2.081 172.802 174.900 -0.028 0.000 1.356 809 G CA -0.744 44.343 45.100 -0.021 0.000 0.833 809 G HN 0.568 nan 8.290 nan 0.000 0.552 810 D N 0.377 120.759 120.400 -0.030 0.000 2.441 810 D HA 0.380 5.129 4.640 0.180 0.000 0.231 810 D C 1.718 178.003 176.300 -0.024 0.000 1.073 810 D CA -0.627 53.358 54.000 -0.025 0.000 0.850 810 D CB 1.287 42.076 40.800 -0.019 0.000 1.062 810 D HN 0.248 nan 8.370 nan 0.000 0.524 811 L N 2.883 124.086 121.223 -0.034 0.000 2.197 811 L HA -0.227 4.221 4.340 0.180 0.000 0.215 811 L C 2.282 179.180 176.870 0.046 0.000 1.095 811 L CA 1.431 56.248 54.840 -0.038 0.000 0.764 811 L CB -0.191 41.819 42.059 -0.081 0.000 0.897 811 L HN 0.477 nan 8.230 nan 0.000 0.436 812 A N -0.501 122.342 122.820 0.039 0.000 2.067 812 A HA -0.136 4.292 4.320 0.180 0.000 0.219 812 A C 1.518 179.123 177.584 0.035 0.000 1.158 812 A CA 0.984 53.059 52.037 0.064 0.000 0.661 812 A CB -0.192 18.811 19.000 0.005 0.000 0.801 812 A HN 0.325 nan 8.150 nan 0.000 0.452 813 R N -0.612 119.902 120.500 0.022 0.000 2.718 813 R HA 0.581 5.030 4.340 0.180 0.000 0.266 813 R C -1.751 174.536 176.300 -0.021 0.000 1.776 813 R CA 0.018 56.092 56.100 -0.044 0.000 1.567 813 R CB -0.142 30.118 30.300 -0.065 0.000 1.336 813 R HN 0.263 nan 8.270 nan 0.000 0.619 814 L N 3.138 124.388 121.223 0.045 0.000 2.381 814 L HA 0.673 5.121 4.340 0.180 0.000 0.268 814 L C -1.869 174.986 176.870 -0.026 0.000 0.997 814 L CA -2.160 52.660 54.840 -0.033 0.000 0.818 814 L CB 2.688 44.684 42.059 -0.104 0.000 1.310 814 L HN 0.347 nan 8.230 nan 0.000 0.416 815 P HA 0.102 nan 4.420 nan 0.000 0.230 815 P C -0.772 176.459 177.300 -0.115 0.000 1.791 815 P CA 0.058 63.104 63.100 -0.090 0.000 1.020 815 P CB -0.066 31.581 31.700 -0.088 0.000 1.977 816 V N -1.627 118.245 119.914 -0.071 0.000 3.160 816 V HA 0.481 4.709 4.120 0.180 0.000 0.310 816 V C 0.648 176.707 176.094 -0.059 0.000 1.181 816 V CA -0.725 61.504 62.300 -0.117 0.000 1.047 816 V CB 1.961 33.624 31.823 -0.266 0.000 1.068 816 V HN -0.165 nan 8.190 nan 0.000 0.441 817 D N 0.177 120.500 120.400 -0.129 0.000 2.162 817 D HA 0.191 4.939 4.640 0.180 0.000 0.203 817 D C 0.386 176.371 176.300 -0.525 0.000 0.967 817 D CA 1.812 55.681 54.000 -0.220 0.000 0.840 817 D CB 0.819 41.533 40.800 -0.143 0.000 0.972 817 D HN 0.458 nan 8.370 nan 0.000 0.482 818 V N -0.114 119.417 119.914 -0.637 0.000 3.178 818 V HA 0.505 4.733 4.120 0.180 0.000 0.302 818 V C -1.579 174.100 176.094 -0.691 0.000 1.262 818 V CA -0.865 60.977 62.300 -0.764 0.000 1.030 818 V CB 2.384 33.710 31.823 -0.829 0.000 1.074 818 V HN -0.062 nan 8.190 nan 0.000 0.438 819 V N 2.939 122.402 119.914 -0.753 0.000 3.001 819 V HA 0.883 5.111 4.120 0.180 0.000 0.314 819 V C -1.024 174.836 176.094 -0.389 0.000 1.099 819 V CA -0.653 61.310 62.300 -0.561 0.000 0.989 819 V CB 1.937 33.373 31.823 -0.644 0.000 1.040 819 V HN 0.724 nan 8.190 nan 0.000 0.434 820 V N 3.034 122.781 119.914 -0.278 0.000 2.398 820 V HA 0.471 4.699 4.120 0.180 0.000 0.286 820 V C 0.012 175.985 176.094 -0.202 0.000 1.026 820 V CA -0.320 61.849 62.300 -0.218 0.000 0.868 820 V CB 1.213 32.954 31.823 -0.137 0.000 0.982 820 V HN 1.045 nan 8.190 nan 0.000 0.443 821 N N 3.318 121.883 118.700 -0.225 0.000 2.509 821 N HA 0.523 5.371 4.740 0.180 0.000 0.287 821 N C -0.163 175.308 175.510 -0.065 0.000 1.121 821 N CA -0.315 52.643 53.050 -0.152 0.000 0.977 821 N CB 1.734 40.121 38.487 -0.166 0.000 1.167 821 N HN 0.812 nan 8.380 nan 0.000 0.476 822 A N 2.189 124.970 122.820 -0.066 0.000 2.650 822 A HA 0.361 4.789 4.320 0.180 0.000 0.320 822 A C 0.225 177.748 177.584 -0.102 0.000 1.466 822 A CA -0.445 51.540 52.037 -0.086 0.000 1.099 822 A CB -0.601 18.324 19.000 -0.126 0.000 1.136 822 A HN 0.558 nan 8.150 nan 0.000 0.532 823 S N 1.816 117.509 115.700 -0.012 0.000 2.713 823 S HA 0.542 5.121 4.470 0.180 0.000 0.283 823 S C 0.346 174.939 174.600 -0.012 0.000 1.161 823 S CA -0.620 57.609 58.200 0.049 0.000 0.999 823 S CB 0.538 63.861 63.200 0.205 0.000 1.039 823 S HN 0.908 nan 8.310 nan 0.000 0.548 824 N N 1.172 119.877 118.700 0.008 0.000 2.478 824 N HA 0.339 5.187 4.740 0.180 0.000 0.275 824 N C 0.231 175.812 175.510 0.119 0.000 1.221 824 N CA -0.570 52.595 53.050 0.191 0.000 0.979 824 N CB -0.011 38.573 38.487 0.161 0.000 1.202 824 N HN 0.526 nan 8.380 nan 0.000 0.564 825 E N -0.958 119.329 120.200 0.146 0.000 2.267 825 E HA -0.127 4.331 4.350 0.180 0.000 0.197 825 E C 0.115 176.735 176.600 0.034 0.000 0.998 825 E CA 1.187 57.639 56.400 0.087 0.000 0.830 825 E CB -0.171 29.575 29.700 0.078 0.000 0.751 825 E HN 0.543 nan 8.360 nan 0.000 0.491 826 D N -0.260 120.145 120.400 0.008 0.000 2.339 826 D HA 0.080 4.828 4.640 0.180 0.000 0.217 826 D C 0.299 176.521 176.300 -0.130 0.000 1.050 826 D CA 0.071 54.052 54.000 -0.031 0.000 0.856 826 D CB 0.325 41.129 40.800 0.007 0.000 0.922 826 D HN 0.096 nan 8.370 nan 0.000 0.518 827 L N -0.178 120.927 121.223 -0.196 0.000 3.678 827 L HA -0.264 4.185 4.340 0.180 0.000 0.425 827 L C -0.012 176.362 176.870 -0.828 0.000 1.240 827 L CA 0.478 55.064 54.840 -0.423 0.000 0.876 827 L CB -1.528 40.363 42.059 -0.281 0.000 1.766 827 L HN -0.108 nan 8.230 nan 0.000 0.917 828 K N 0.678 120.692 120.400 -0.644 0.000 2.347 828 K HA 0.348 4.777 4.320 0.180 0.000 0.262 828 K C 0.091 176.288 176.600 -0.672 0.000 1.052 828 K CA -0.409 55.575 56.287 -0.506 0.000 0.946 828 K CB 0.491 32.946 32.500 -0.075 0.000 1.220 828 K HN 0.064 nan 8.250 nan 0.000 0.450 829 H N 4.987 123.959 119.070 -0.163 0.000 2.745 829 H HA 0.055 4.719 4.556 0.180 0.000 0.235 829 H C -0.318 174.962 175.328 -0.079 0.000 1.815 829 H CA -0.085 55.860 56.048 -0.171 0.000 1.321 829 H CB -0.098 29.626 29.762 -0.063 0.000 1.716 829 H HN 0.608 nan 8.280 nan 0.000 0.546 830 Y N -0.853 119.482 120.300 0.060 0.000 2.481 830 Y HA 0.551 5.208 4.550 0.179 0.000 0.247 830 Y C 0.776 176.701 175.900 0.042 0.000 1.151 830 Y CA -1.015 57.110 58.100 0.043 0.000 1.238 830 Y CB 0.443 38.915 38.460 0.020 0.000 1.179 830 Y HN 0.283 nan 8.280 nan 0.000 0.524 831 G N -0.746 108.125 108.800 0.119 0.000 2.694 831 G HA2 0.518 4.586 3.960 0.180 0.000 0.290 831 G HA3 0.518 4.586 3.960 0.180 0.000 0.290 831 G C 0.210 175.126 174.900 0.028 0.000 1.386 831 G CA -0.242 44.933 45.100 0.124 0.000 0.872 831 G HN 0.671 nan 8.290 nan 0.000 0.475 832 G N -0.324 108.494 108.800 0.029 0.000 2.627 832 G HA2 -0.165 3.903 3.960 0.180 0.000 0.312 832 G HA3 -0.165 3.903 3.960 0.180 0.000 0.312 832 G C 1.337 176.230 174.900 -0.013 0.000 1.299 832 G CA 1.251 46.349 45.100 -0.003 0.000 0.989 832 G HN 1.750 nan 8.290 nan 0.000 0.547 833 L N 0.893 122.094 121.223 -0.035 0.000 2.046 833 L HA 0.259 4.707 4.340 0.180 0.000 0.208 833 L C 3.281 180.129 176.870 -0.036 0.000 1.077 833 L CA 3.175 57.992 54.840 -0.038 0.000 0.747 833 L CB -1.116 40.911 42.059 -0.053 0.000 0.896 833 L HN 1.278 nan 8.230 nan 0.000 0.432 834 A N -0.251 122.547 122.820 -0.037 0.000 1.917 834 A HA -0.209 4.219 4.320 0.180 0.000 0.219 834 A C 2.459 180.058 177.584 0.024 0.000 1.182 834 A CA 2.208 54.238 52.037 -0.012 0.000 0.633 834 A CB -1.250 17.791 19.000 0.068 0.000 0.819 834 A HN 0.629 nan 8.150 nan 0.000 0.448 835 A N -0.505 122.337 122.820 0.037 0.000 1.897 835 A HA 0.255 4.683 4.320 0.180 0.000 0.215 835 A C 2.511 180.117 177.584 0.037 0.000 1.181 835 A CA 1.896 53.969 52.037 0.062 0.000 0.620 835 A CB -0.985 18.058 19.000 0.071 0.000 0.821 835 A HN 1.036 nan 8.150 nan 0.000 0.443 836 A N 0.038 122.867 122.820 0.016 0.000 1.858 836 A HA -0.059 4.369 4.320 0.180 0.000 0.216 836 A C 2.172 179.756 177.584 -0.001 0.000 1.190 836 A CA 1.498 53.538 52.037 0.007 0.000 0.617 836 A CB -0.746 18.253 19.000 -0.002 0.000 0.827 836 A HN 0.457 nan 8.150 nan 0.000 0.443 837 L N -0.637 120.577 121.223 -0.016 0.000 2.013 837 L HA -0.225 4.223 4.340 0.180 0.000 0.212 837 L C 2.940 179.802 176.870 -0.013 0.000 1.073 837 L CA 1.811 56.636 54.840 -0.025 0.000 0.753 837 L CB -0.553 41.465 42.059 -0.068 0.000 0.890 837 L HN 0.505 nan 8.230 nan 0.000 0.432 838 S N -0.601 115.097 115.700 -0.003 0.000 2.383 838 S HA -0.217 4.362 4.470 0.180 0.000 0.227 838 S C 2.049 176.672 174.600 0.038 0.000 1.026 838 S CA 1.425 59.645 58.200 0.033 0.000 0.981 838 S CB -0.053 63.209 63.200 0.102 0.000 0.818 838 S HN 0.285 nan 8.310 nan 0.000 0.472 839 K N 0.580 120.999 120.400 0.032 0.000 2.002 839 K HA -0.035 4.393 4.320 0.180 0.000 0.209 839 K C 2.186 178.793 176.600 0.012 0.000 1.048 839 K CA 1.283 57.585 56.287 0.026 0.000 0.930 839 K CB -0.518 31.996 32.500 0.023 0.000 0.714 839 K HN 0.379 nan 8.250 nan 0.000 0.438 840 A N 0.645 123.466 122.820 0.002 0.000 2.019 840 A HA -0.070 4.358 4.320 0.180 0.000 0.219 840 A C 2.133 179.708 177.584 -0.015 0.000 1.164 840 A CA 1.767 53.797 52.037 -0.012 0.000 0.644 840 A CB -0.506 18.482 19.000 -0.021 0.000 0.805 840 A HN 0.486 nan 8.150 nan 0.000 0.449 841 A N -1.275 121.544 122.820 -0.003 0.000 2.072 841 A HA 0.448 4.877 4.320 0.180 0.000 0.216 841 A C 1.589 179.179 177.584 0.009 0.000 1.156 841 A CA 1.295 53.333 52.037 0.001 0.000 0.701 841 A CB -1.038 17.972 19.000 0.017 0.000 0.816 841 A HN 2.099 nan 8.150 nan 0.000 0.458 842 G N -1.266 107.543 108.800 0.015 0.000 2.846 842 G HA2 -0.127 3.941 3.960 0.180 0.000 0.660 842 G HA3 -0.127 3.941 3.960 0.180 0.000 0.660 842 G C -1.580 173.341 174.900 0.034 0.000 1.464 842 G CA -0.246 44.866 45.100 0.020 0.000 0.891 842 G HN 0.107 nan 8.290 nan 0.000 0.552 843 P HA 0.060 nan 4.420 nan 0.000 0.230 843 P C 1.523 178.851 177.300 0.047 0.000 1.158 843 P CA 1.323 64.449 63.100 0.044 0.000 0.769 843 P CB 0.083 31.804 31.700 0.035 0.000 0.807 844 E N -0.212 120.012 120.200 0.040 0.000 2.108 844 E HA -0.237 4.222 4.350 0.180 0.000 0.203 844 E C 1.827 178.464 176.600 0.061 0.000 1.022 844 E CA 1.147 57.574 56.400 0.044 0.000 0.823 844 E CB -0.724 28.998 29.700 0.036 0.000 0.744 844 E HN 0.287 nan 8.360 nan 0.000 0.456 845 L N 0.571 121.837 121.223 0.072 0.000 2.072 845 L HA -0.212 4.236 4.340 0.180 0.000 0.205 845 L C 2.617 179.564 176.870 0.128 0.000 1.079 845 L CA 1.264 56.166 54.840 0.102 0.000 0.752 845 L CB -0.032 42.083 42.059 0.093 0.000 0.906 845 L HN 0.062 nan 8.230 nan 0.000 0.436 846 Q N 0.118 119.995 119.800 0.129 0.000 2.079 846 Q HA -0.151 4.297 4.340 0.180 0.000 0.200 846 Q C 2.056 178.093 176.000 0.061 0.000 0.974 846 Q CA 2.102 57.976 55.803 0.118 0.000 0.840 846 Q CB -0.304 28.493 28.738 0.100 0.000 0.898 846 Q HN 0.591 nan 8.270 nan 0.000 0.430 847 A N 0.147 123.001 122.820 0.056 0.000 1.898 847 A HA -0.179 4.249 4.320 0.180 0.000 0.216 847 A C 1.944 179.555 177.584 0.044 0.000 1.181 847 A CA 1.807 53.870 52.037 0.042 0.000 0.620 847 A CB -0.922 18.101 19.000 0.039 0.000 0.819 847 A HN 0.539 nan 8.150 nan 0.000 0.442 848 D N -0.753 119.683 120.400 0.059 0.000 2.144 848 D HA -0.133 4.616 4.640 0.180 0.000 0.199 848 D C 1.800 178.133 176.300 0.056 0.000 0.984 848 D CA 1.556 55.594 54.000 0.064 0.000 0.834 848 D CB -0.414 40.437 40.800 0.085 0.000 0.955 848 D HN 0.391 nan 8.370 nan 0.000 0.465 849 C N 0.549 119.879 119.300 0.050 0.000 2.425 849 C HA -0.089 4.479 4.460 0.180 0.000 0.277 849 C C 2.154 177.135 174.990 -0.015 0.000 1.280 849 C CA 0.744 59.764 59.018 0.003 0.000 1.744 849 C CB -0.835 26.892 27.740 -0.022 0.000 1.989 849 C HN 0.421 nan 8.230 nan 0.000 0.491 850 D N 0.200 120.598 120.400 -0.004 0.000 2.097 850 D HA -0.135 4.613 4.640 0.180 0.000 0.197 850 D C 2.194 178.499 176.300 0.008 0.000 0.984 850 D CA 1.147 55.144 54.000 -0.005 0.000 0.826 850 D CB -0.646 40.156 40.800 0.004 0.000 0.973 850 D HN 0.551 nan 8.370 nan 0.000 0.460 851 Q N -0.019 119.792 119.800 0.019 0.000 2.135 851 Q HA -0.104 4.345 4.340 0.180 0.000 0.204 851 Q C 2.348 178.364 176.000 0.027 0.000 0.981 851 Q CA 0.818 56.636 55.803 0.025 0.000 0.856 851 Q CB -0.059 28.698 28.738 0.032 0.000 0.902 851 Q HN 0.334 nan 8.270 nan 0.000 0.425 852 I N -0.704 119.883 120.570 0.029 0.000 2.252 852 I HA -0.254 4.024 4.170 0.180 0.000 0.245 852 I C 1.998 178.129 176.117 0.023 0.000 1.102 852 I CA 0.735 62.054 61.300 0.033 0.000 1.385 852 I CB -0.085 37.939 38.000 0.041 0.000 1.064 852 I HN 0.060 nan 8.210 nan 0.000 0.414 853 V N 0.559 120.479 119.914 0.009 0.000 2.270 853 V HA -0.248 3.981 4.120 0.180 0.000 0.245 853 V C 2.215 178.316 176.094 0.012 0.000 1.043 853 V CA 1.648 63.952 62.300 0.007 0.000 1.014 853 V CB -0.668 31.151 31.823 -0.007 0.000 0.645 853 V HN 0.341 nan 8.190 nan 0.000 0.447 854 K N -0.477 119.930 120.400 0.012 0.000 2.520 854 K HA -0.186 4.242 4.320 0.180 0.000 0.197 854 K C 2.194 178.805 176.600 0.018 0.000 1.043 854 K CA 1.061 57.356 56.287 0.014 0.000 0.944 854 K CB -0.063 32.445 32.500 0.014 0.000 0.770 854 K HN 0.383 nan 8.250 nan 0.000 0.480 855 R N 0.727 121.240 120.500 0.021 0.000 2.084 855 R HA 0.012 4.460 4.340 0.180 0.000 0.209 855 R C 1.354 177.669 176.300 0.025 0.000 1.173 855 R CA 0.566 56.681 56.100 0.024 0.000 1.053 855 R CB 0.301 30.619 30.300 0.030 0.000 0.948 855 R HN 0.032 nan 8.270 nan 0.000 0.460 856 E N -0.233 119.983 120.200 0.028 0.000 2.385 856 E HA 0.158 4.617 4.350 0.180 0.000 0.194 856 E C 0.190 176.805 176.600 0.026 0.000 1.013 856 E CA 0.397 56.815 56.400 0.029 0.000 0.866 856 E CB 0.678 30.400 29.700 0.036 0.000 0.832 856 E HN 0.540 nan 8.360 nan 0.000 0.500 857 G N 1.472 110.285 108.800 0.022 0.000 2.746 857 G HA2 -0.267 3.801 3.960 0.180 0.000 0.685 857 G HA3 -0.267 3.801 3.960 0.180 0.000 0.685 857 G C -0.751 174.162 174.900 0.022 0.000 1.350 857 G CA -0.735 44.377 45.100 0.020 0.000 0.837 857 G HN 0.128 nan 8.290 nan 0.000 0.564 858 R N -0.736 119.776 120.500 0.021 0.000 2.583 858 R HA 0.211 4.659 4.340 0.180 0.000 0.274 858 R C 0.642 176.961 176.300 0.032 0.000 0.998 858 R CA -0.287 55.827 56.100 0.023 0.000 1.081 858 R CB 0.066 30.380 30.300 0.024 0.000 0.940 858 R HN 0.403 nan 8.270 nan 0.000 0.413 859 L N 3.845 125.090 121.223 0.037 0.000 2.417 859 L HA 0.196 4.644 4.340 0.180 0.000 0.268 859 L C 0.041 176.946 176.870 0.058 0.000 1.158 859 L CA 0.456 55.327 54.840 0.051 0.000 0.819 859 L CB 0.713 42.809 42.059 0.062 0.000 1.112 859 L HN 0.405 nan 8.230 nan 0.000 0.458 860 L N 4.340 125.599 121.223 0.061 0.000 2.357 860 L HA 0.426 4.874 4.340 0.180 0.000 0.273 860 L C -1.991 174.929 176.870 0.084 0.000 1.080 860 L CA -1.983 52.895 54.840 0.064 0.000 0.803 860 L CB 0.794 42.888 42.059 0.058 0.000 1.174 860 L HN 0.440 nan 8.230 nan 0.000 0.443 861 P HA 0.035 nan 4.420 nan 0.000 0.265 861 P C 0.743 178.112 177.300 0.115 0.000 1.187 861 P CA 0.695 63.864 63.100 0.115 0.000 0.766 861 P CB 0.657 32.412 31.700 0.093 0.000 0.820 862 G N 0.896 109.768 108.800 0.121 0.000 2.225 862 G HA2 -0.249 3.819 3.960 0.180 0.000 0.254 862 G HA3 -0.249 3.819 3.960 0.180 0.000 0.254 862 G C 0.447 175.386 174.900 0.065 0.000 0.988 862 G CA 0.131 45.284 45.100 0.088 0.000 0.625 862 G HN 0.678 nan 8.290 nan 0.000 0.527 863 N N 0.647 119.393 118.700 0.078 0.000 2.485 863 N HA 0.832 5.681 4.740 0.180 0.000 0.280 863 N C -0.162 175.391 175.510 0.072 0.000 1.205 863 N CA 0.479 53.570 53.050 0.068 0.000 0.959 863 N CB 1.620 40.149 38.487 0.069 0.000 1.206 863 N HN 1.112 nan 8.380 nan 0.000 0.545 864 A N -0.103 122.757 122.820 0.067 0.000 2.549 864 A HA 0.653 5.081 4.320 0.180 0.000 0.297 864 A C -0.724 176.905 177.584 0.076 0.000 1.061 864 A CA -0.543 51.537 52.037 0.073 0.000 0.690 864 A CB 1.355 20.383 19.000 0.047 0.000 1.287 864 A HN 0.571 nan 8.150 nan 0.000 0.402 865 T N 0.324 114.937 114.554 0.099 0.000 2.804 865 T HA 0.739 5.198 4.350 0.180 0.000 0.290 865 T C -1.355 173.402 174.700 0.096 0.000 1.099 865 T CA -0.361 61.795 62.100 0.094 0.000 1.011 865 T CB 1.065 69.993 68.868 0.101 0.000 1.291 865 T HN 0.920 nan 8.240 nan 0.000 0.523 866 I N 2.015 122.620 120.570 0.059 0.000 2.608 866 I HA 0.695 4.973 4.170 0.180 0.000 0.295 866 I C -0.442 175.734 176.117 0.100 0.000 1.049 866 I CA -0.344 60.948 61.300 -0.013 0.000 1.063 866 I CB 1.942 39.762 38.000 -0.300 0.000 1.248 866 I HN 0.822 nan 8.210 nan 0.000 0.424 867 S N 5.565 121.382 115.700 0.196 0.000 2.704 867 S HA 0.594 5.172 4.470 0.180 0.000 0.296 867 S C -0.750 174.010 174.600 0.267 0.000 1.138 867 S CA -0.963 57.381 58.200 0.240 0.000 0.875 867 S CB 1.676 65.059 63.200 0.306 0.000 1.151 867 S HN 0.593 nan 8.310 nan 0.000 0.500 868 K N -0.030 120.491 120.400 0.201 0.000 2.336 868 K HA 0.464 4.892 4.320 0.180 0.000 0.262 868 K C 0.800 177.464 176.600 0.106 0.000 0.992 868 K CA 0.295 56.653 56.287 0.119 0.000 0.927 868 K CB 0.370 32.917 32.500 0.079 0.000 0.956 868 K HN 0.725 nan 8.250 nan 0.000 0.495 869 A N 1.754 124.608 122.820 0.057 0.000 2.343 869 A HA 0.275 4.703 4.320 0.180 0.000 0.223 869 A C 1.091 178.696 177.584 0.035 0.000 1.214 869 A CA 0.728 52.801 52.037 0.060 0.000 0.900 869 A CB -0.384 18.664 19.000 0.080 0.000 0.942 869 A HN 0.997 nan 8.150 nan 0.000 0.507 870 G N 0.767 109.583 108.800 0.027 0.000 2.583 870 G HA2 -0.378 3.690 3.960 0.180 0.000 0.292 870 G HA3 -0.378 3.690 3.960 0.180 0.000 0.292 870 G C 0.834 175.725 174.900 -0.015 0.000 1.203 870 G CA 0.658 45.766 45.100 0.013 0.000 0.987 870 G HN 0.387 nan 8.290 nan 0.000 0.554 871 K N 0.327 120.712 120.400 -0.024 0.000 2.525 871 K HA 0.246 4.674 4.320 0.180 0.000 0.192 871 K C 1.264 177.805 176.600 -0.098 0.000 1.029 871 K CA -0.122 56.134 56.287 -0.051 0.000 1.029 871 K CB -0.123 32.354 32.500 -0.039 0.000 0.814 871 K HN 0.376 nan 8.250 nan 0.000 0.503 872 L N 2.569 123.730 121.223 -0.103 0.000 2.483 872 L HA 0.019 4.467 4.340 0.180 0.000 0.275 872 L C -1.528 175.099 176.870 -0.405 0.000 1.220 872 L CA -1.253 53.460 54.840 -0.212 0.000 0.833 872 L CB -0.002 42.013 42.059 -0.074 0.000 1.102 872 L HN -0.071 nan 8.230 nan 0.000 0.490 873 P HA 0.056 nan 4.420 nan 0.000 0.246 873 P C -1.362 175.349 177.300 -0.982 0.000 1.686 873 P CA 0.428 63.078 63.100 -0.750 0.000 0.867 873 P CB -0.318 30.985 31.700 -0.660 0.000 1.733 874 Y N -1.844 118.333 120.300 -0.205 0.000 2.615 874 Y HA 0.324 4.982 4.550 0.181 0.000 0.341 874 Y C 1.849 177.590 175.900 -0.264 0.000 1.089 874 Y CA -1.103 56.830 58.100 -0.279 0.000 1.049 874 Y CB 0.533 38.850 38.460 -0.237 0.000 1.296 874 Y HN -0.120 nan 8.280 nan 0.000 0.470 875 H N -0.474 118.612 119.070 0.027 0.000 2.403 875 H HA 0.119 4.783 4.556 0.180 0.000 0.298 875 H C -0.396 174.742 175.328 -0.317 0.000 1.059 875 H CA 1.193 57.151 56.048 -0.151 0.000 1.363 875 H CB 0.263 29.923 29.762 -0.170 0.000 1.410 875 H HN 0.670 nan 8.280 nan 0.000 0.528 876 H N -1.313 117.841 119.070 0.140 0.000 2.928 876 H HA 0.479 5.143 4.556 0.181 0.000 0.371 876 H C -0.953 174.308 175.328 -0.112 0.000 1.186 876 H CA -0.775 55.281 56.048 0.014 0.000 1.134 876 H CB 2.604 32.353 29.762 -0.022 0.000 1.824 876 H HN -0.197 nan 8.280 nan 0.000 0.554 877 V N 3.041 122.946 119.914 -0.017 0.000 2.487 877 V HA 0.272 4.500 4.120 0.180 0.000 0.298 877 V C -0.178 175.682 176.094 -0.390 0.000 1.028 877 V CA -0.594 61.534 62.300 -0.288 0.000 0.860 877 V CB 1.522 33.113 31.823 -0.387 0.000 0.991 877 V HN 0.561 nan 8.190 nan 0.000 0.427 878 I N 5.136 125.482 120.570 -0.373 0.000 2.337 878 I HA 0.296 4.574 4.170 0.180 0.000 0.291 878 I C -0.079 175.824 176.117 -0.357 0.000 1.046 878 I CA -0.275 60.860 61.300 -0.274 0.000 1.324 878 I CB 0.326 38.227 38.000 -0.165 0.000 1.409 878 I HN 0.556 nan 8.210 nan 0.000 0.494 879 H N 6.147 125.198 119.070 -0.031 0.000 2.640 879 H HA 0.521 5.185 4.556 0.180 0.000 0.297 879 H C -0.230 175.104 175.328 0.011 0.000 1.073 879 H CA -0.491 55.553 56.048 -0.006 0.000 1.305 879 H CB 1.435 31.229 29.762 0.054 0.000 1.404 879 H HN 0.649 nan 8.280 nan 0.000 0.459 880 A N 3.698 126.566 122.820 0.079 0.000 2.317 880 A HA 0.453 4.881 4.320 0.180 0.000 0.327 880 A C -0.132 177.510 177.584 0.096 0.000 1.178 880 A CA -0.692 51.387 52.037 0.069 0.000 0.817 880 A CB 0.939 19.954 19.000 0.025 0.000 1.189 880 A HN 0.465 nan 8.150 nan 0.000 0.489 881 V N 3.357 123.344 119.914 0.123 0.000 2.288 881 V HA 0.457 4.685 4.120 0.180 0.000 0.266 881 V C 1.141 177.365 176.094 0.216 0.000 1.048 881 V CA -0.093 62.316 62.300 0.182 0.000 0.842 881 V CB 0.528 32.460 31.823 0.181 0.000 1.064 881 V HN 1.096 nan 8.190 nan 0.000 0.472 882 G N 6.471 115.426 108.800 0.258 0.000 2.667 882 G HA2 0.415 4.483 3.960 0.180 0.000 0.250 882 G HA3 0.415 4.483 3.960 0.180 0.000 0.250 882 G C -2.399 172.758 174.900 0.428 0.000 1.212 882 G CA -0.866 44.417 45.100 0.304 0.000 0.874 882 G HN 0.529 nan 8.290 nan 0.000 0.561 883 P HA 0.216 nan 4.420 nan 0.000 0.277 883 P C -0.591 176.852 177.300 0.238 0.000 1.240 883 P CA -0.405 62.855 63.100 0.266 0.000 0.798 883 P CB 1.157 33.041 31.700 0.308 0.000 0.979 884 R N 1.720 122.153 120.500 -0.112 0.000 2.267 884 R HA 0.155 4.603 4.340 0.180 0.000 0.319 884 R C 0.285 176.628 176.300 0.071 0.000 1.067 884 R CA -0.421 55.579 56.100 -0.166 0.000 0.936 884 R CB 0.398 30.452 30.300 -0.409 0.000 1.006 884 R HN 0.617 nan 8.270 nan 0.000 0.452 885 W N 3.459 124.760 121.300 0.002 0.000 2.295 885 W HA -0.001 4.782 4.660 0.204 0.000 0.335 885 W C -0.561 175.911 176.519 -0.078 0.000 1.351 885 W CA 0.826 58.110 57.345 -0.103 0.000 1.273 885 W CB 1.003 30.372 29.460 -0.152 0.000 1.214 885 W HN 0.379 nan 8.180 nan 0.000 0.563 886 S N 4.016 119.192 115.700 -0.873 0.000 2.594 886 S HA 0.432 5.011 4.470 0.180 0.000 0.296 886 S C 0.763 174.731 174.600 -1.053 0.000 1.124 886 S CA -0.010 57.798 58.200 -0.653 0.000 1.011 886 S CB 1.269 64.294 63.200 -0.291 0.000 1.016 886 S HN 0.673 nan 8.310 nan 0.000 0.485 887 G N 2.557 110.992 108.800 -0.609 0.000 2.509 887 G HA2 -0.098 3.970 3.960 0.180 0.000 0.218 887 G HA3 -0.098 3.970 3.960 0.180 0.000 0.218 887 G C 0.613 175.266 174.900 -0.411 0.000 1.124 887 G CA 0.672 45.528 45.100 -0.406 0.000 0.776 887 G HN 0.797 nan 8.290 nan 0.000 0.547 888 Y N 0.207 120.342 120.300 -0.274 0.000 2.516 888 Y HA 0.154 4.679 4.550 -0.041 0.000 0.291 888 Y C 1.653 177.421 175.900 -0.220 0.000 1.131 888 Y CA 0.783 58.766 58.100 -0.195 0.000 1.281 888 Y CB 0.533 38.904 38.460 -0.148 0.000 1.013 888 Y HN 0.249 nan 8.280 nan 0.000 0.554 889 E N -0.861 119.214 120.200 -0.207 0.000 4.017 889 E HA 0.311 4.769 4.350 0.180 0.000 0.205 889 E C 0.950 177.336 176.600 -0.357 0.000 1.054 889 E CA -0.004 56.266 56.400 -0.218 0.000 1.398 889 E CB 0.650 30.242 29.700 -0.180 0.000 1.164 889 E HN 0.270 nan 8.360 nan 0.000 0.445 890 A N 1.690 124.268 122.820 -0.403 0.000 1.933 890 A HA -0.063 4.365 4.320 0.180 0.000 0.218 890 A C -0.453 177.063 177.584 -0.113 0.000 1.175 890 A CA 1.231 52.994 52.037 -0.457 0.000 0.628 890 A CB -0.888 18.005 19.000 -0.178 0.000 0.814 890 A HN 0.189 nan 8.150 nan 0.000 0.444 891 P HA -0.145 nan 4.420 nan 0.000 0.215 891 P C 1.672 179.027 177.300 0.091 0.000 1.157 891 P CA 1.417 64.549 63.100 0.054 0.000 0.863 891 P CB -0.061 31.653 31.700 0.024 0.000 0.787 892 R N -0.035 120.479 120.500 0.023 0.000 2.091 892 R HA -0.142 4.307 4.340 0.180 0.000 0.238 892 R C 2.009 178.399 176.300 0.150 0.000 1.136 892 R CA 1.946 58.081 56.100 0.058 0.000 0.959 892 R CB -1.596 28.688 30.300 -0.027 0.000 0.856 892 R HN 0.135 nan 8.270 nan 0.000 0.437 893 C N -0.977 118.356 119.300 0.054 0.000 2.432 893 C HA -0.031 4.537 4.460 0.180 0.000 0.277 893 C C 2.673 177.943 174.990 0.466 0.000 1.249 893 C CA 0.927 60.045 59.018 0.168 0.000 1.725 893 C CB -0.798 26.851 27.740 -0.151 0.000 2.028 893 C HN 0.378 nan 8.230 nan 0.000 0.477 894 V N -0.300 119.885 119.914 0.451 0.000 2.332 894 V HA -0.267 3.961 4.120 0.180 0.000 0.248 894 V C 2.059 178.340 176.094 0.312 0.000 1.055 894 V CA 2.378 64.973 62.300 0.492 0.000 1.038 894 V CB -0.955 31.100 31.823 0.387 0.000 0.651 894 V HN 0.632 nan 8.190 nan 0.000 0.450 895 Y N 0.465 120.866 120.300 0.167 0.000 2.128 895 Y HA -0.255 4.404 4.550 0.182 0.000 0.284 895 Y C 2.222 178.191 175.900 0.116 0.000 1.154 895 Y CA 1.876 60.044 58.100 0.112 0.000 1.149 895 Y CB -0.234 38.271 38.460 0.076 0.000 0.976 895 Y HN 0.150 nan 8.280 nan 0.000 0.505 896 L N -0.860 120.504 121.223 0.237 0.000 2.093 896 L HA -0.186 4.262 4.340 0.180 0.000 0.208 896 L C 2.362 179.280 176.870 0.080 0.000 1.085 896 L CA 0.927 55.856 54.840 0.147 0.000 0.755 896 L CB -0.647 41.547 42.059 0.225 0.000 0.904 896 L HN 0.327 nan 8.230 nan 0.000 0.435 897 L N 0.006 121.311 121.223 0.137 0.000 2.027 897 L HA -0.177 4.271 4.340 0.180 0.000 0.206 897 L C 2.684 179.539 176.870 -0.025 0.000 1.074 897 L CA 1.629 56.495 54.840 0.044 0.000 0.745 897 L CB -0.575 41.450 42.059 -0.058 0.000 0.898 897 L HN 0.073 nan 8.230 nan 0.000 0.433 898 R N -0.661 119.818 120.500 -0.036 0.000 2.094 898 R HA -0.239 4.209 4.340 0.180 0.000 0.239 898 R C 2.615 178.843 176.300 -0.120 0.000 1.137 898 R CA 2.144 58.198 56.100 -0.078 0.000 0.943 898 R CB -0.340 29.898 30.300 -0.103 0.000 0.850 898 R HN 0.356 nan 8.270 nan 0.000 0.433 899 R N -0.241 120.136 120.500 -0.205 0.000 2.073 899 R HA -0.137 4.311 4.340 0.180 0.000 0.234 899 R C 2.130 178.388 176.300 -0.070 0.000 1.134 899 R CA 1.569 57.556 56.100 -0.189 0.000 0.952 899 R CB -0.339 29.804 30.300 -0.261 0.000 0.850 899 R HN 0.317 nan 8.270 nan 0.000 0.433 900 A N 0.333 123.136 122.820 -0.029 0.000 1.917 900 A HA -0.153 4.276 4.320 0.180 0.000 0.219 900 A C 2.283 179.864 177.584 -0.005 0.000 1.182 900 A CA 1.881 53.922 52.037 0.007 0.000 0.633 900 A CB -0.660 18.361 19.000 0.036 0.000 0.819 900 A HN 0.248 nan 8.150 nan 0.000 0.448 901 V N -0.189 119.714 119.914 -0.018 0.000 2.295 901 V HA -0.319 3.909 4.120 0.180 0.000 0.246 901 V C 2.653 178.740 176.094 -0.013 0.000 1.049 901 V CA 2.289 64.581 62.300 -0.013 0.000 1.024 901 V CB -0.959 30.858 31.823 -0.010 0.000 0.648 901 V HN 0.655 nan 8.190 nan 0.000 0.447 902 Q N -0.723 119.060 119.800 -0.027 0.000 2.079 902 Q HA -0.176 4.272 4.340 0.180 0.000 0.200 902 Q C 2.270 178.262 176.000 -0.013 0.000 0.974 902 Q CA 1.347 57.132 55.803 -0.029 0.000 0.840 902 Q CB -0.258 28.452 28.738 -0.046 0.000 0.898 902 Q HN 0.422 nan 8.270 nan 0.000 0.430 903 L N 0.298 121.517 121.223 -0.007 0.000 2.131 903 L HA -0.164 4.284 4.340 0.180 0.000 0.210 903 L C 2.305 179.189 176.870 0.023 0.000 1.092 903 L CA 1.423 56.271 54.840 0.013 0.000 0.759 903 L CB -0.362 41.708 42.059 0.019 0.000 0.903 903 L HN 0.064 nan 8.230 nan 0.000 0.435 904 S N -0.707 115.000 115.700 0.013 0.000 2.356 904 S HA -0.124 4.454 4.470 0.180 0.000 0.223 904 S C 1.934 176.550 174.600 0.027 0.000 1.032 904 S CA 1.169 59.374 58.200 0.009 0.000 1.005 904 S CB -0.327 62.867 63.200 -0.010 0.000 0.867 904 S HN 0.328 nan 8.310 nan 0.000 0.449 905 L N 0.599 121.837 121.223 0.025 0.000 2.046 905 L HA -0.158 4.291 4.340 0.180 0.000 0.208 905 L C 2.590 179.494 176.870 0.058 0.000 1.077 905 L CA 0.824 55.689 54.840 0.042 0.000 0.747 905 L CB -0.719 41.347 42.059 0.012 0.000 0.896 905 L HN 0.402 nan 8.230 nan 0.000 0.432 906 C N -0.229 119.098 119.300 0.044 0.000 2.429 906 C HA -0.145 4.423 4.460 0.180 0.000 0.277 906 C C 2.771 177.815 174.990 0.091 0.000 1.262 906 C CA 0.551 59.602 59.018 0.056 0.000 1.733 906 C CB -0.737 27.028 27.740 0.041 0.000 2.010 906 C HN 0.429 nan 8.230 nan 0.000 0.483 907 L N 0.720 122.006 121.223 0.105 0.000 2.083 907 L HA -0.145 4.303 4.340 0.180 0.000 0.209 907 L C 2.852 179.867 176.870 0.242 0.000 1.083 907 L CA 1.505 56.448 54.840 0.172 0.000 0.752 907 L CB -0.705 41.417 42.059 0.106 0.000 0.899 907 L HN 0.349 nan 8.230 nan 0.000 0.433 908 A N -0.275 122.664 122.820 0.198 0.000 1.858 908 A HA -0.212 4.216 4.320 0.180 0.000 0.216 908 A C 2.196 179.923 177.584 0.239 0.000 1.190 908 A CA 1.533 53.746 52.037 0.294 0.000 0.617 908 A CB -0.465 18.665 19.000 0.216 0.000 0.827 908 A HN 0.344 nan 8.150 nan 0.000 0.443 909 E N -0.244 120.053 120.200 0.161 0.000 2.070 909 E HA -0.268 4.190 4.350 0.180 0.000 0.197 909 E C 2.027 178.660 176.600 0.055 0.000 1.004 909 E CA 1.796 58.264 56.400 0.112 0.000 0.805 909 E CB -0.345 29.414 29.700 0.098 0.000 0.744 909 E HN 0.750 nan 8.360 nan 0.000 0.451 910 K N -0.091 120.341 120.400 0.052 0.000 2.147 910 K HA -0.151 4.277 4.320 0.180 0.000 0.205 910 K C 1.351 177.826 176.600 -0.210 0.000 1.049 910 K CA 1.116 57.367 56.287 -0.061 0.000 0.936 910 K CB -0.112 32.360 32.500 -0.047 0.000 0.722 910 K HN 0.111 nan 8.250 nan 0.000 0.446 911 Y N 0.979 121.181 120.300 -0.162 0.000 2.493 911 Y HA 0.172 4.830 4.550 0.180 0.000 0.275 911 Y C -0.139 175.436 175.900 -0.543 0.000 1.183 911 Y CA -0.239 57.650 58.100 -0.352 0.000 1.258 911 Y CB 0.737 38.948 38.460 -0.416 0.000 1.108 911 Y HN -0.039 nan 8.280 nan 0.000 0.521 912 K N -1.746 118.542 120.400 -0.186 0.000 3.230 912 K HA -0.240 4.188 4.320 0.180 0.000 0.285 912 K C -1.148 175.429 176.600 -0.039 0.000 1.196 912 K CA 0.475 56.697 56.287 -0.107 0.000 0.838 912 K CB -2.630 29.810 32.500 -0.101 0.000 1.262 912 K HN 0.340 nan 8.250 nan 0.000 0.492 913 Y N 1.413 121.795 120.300 0.135 0.000 2.304 913 Y HA 0.151 4.809 4.550 0.180 0.000 0.327 913 Y C 2.042 178.000 175.900 0.096 0.000 1.209 913 Y CA -0.220 57.950 58.100 0.117 0.000 1.299 913 Y CB 0.652 39.177 38.460 0.109 0.000 1.249 913 Y HN 0.133 nan 8.280 nan 0.000 0.519 914 R N -0.483 120.184 120.500 0.279 0.000 2.316 914 R HA 0.253 4.701 4.340 0.180 0.000 0.201 914 R C -0.500 175.885 176.300 0.142 0.000 0.888 914 R CA 0.369 56.572 56.100 0.173 0.000 1.041 914 R CB 0.252 30.633 30.300 0.134 0.000 1.115 914 R HN 0.504 nan 8.270 nan 0.000 0.559 915 S N 0.568 116.351 115.700 0.139 0.000 2.521 915 S HA 0.632 5.210 4.470 0.180 0.000 0.295 915 S C -0.651 173.967 174.600 0.030 0.000 1.098 915 S CA -0.837 57.431 58.200 0.113 0.000 0.999 915 S CB 2.134 65.413 63.200 0.132 0.000 1.034 915 S HN 0.284 nan 8.310 nan 0.000 0.483 916 I N 1.597 122.199 120.570 0.053 0.000 2.686 916 I HA 0.761 5.039 4.170 0.180 0.000 0.295 916 I C -1.042 175.072 176.117 -0.004 0.000 1.114 916 I CA -0.921 60.354 61.300 -0.041 0.000 1.038 916 I CB 1.955 39.947 38.000 -0.013 0.000 1.238 916 I HN 1.017 nan 8.210 nan 0.000 0.420 917 A N 7.993 130.736 122.820 -0.127 0.000 2.342 917 A HA 0.872 5.300 4.320 0.180 0.000 0.323 917 A C -1.138 176.360 177.584 -0.143 0.000 1.125 917 A CA -0.510 51.459 52.037 -0.114 0.000 0.785 917 A CB 1.004 19.888 19.000 -0.194 0.000 1.221 917 A HN 0.615 nan 8.150 nan 0.000 0.463 918 I N 3.396 123.890 120.570 -0.126 0.000 2.582 918 I HA 0.459 4.737 4.170 0.180 0.000 0.292 918 I C -2.414 173.638 176.117 -0.109 0.000 1.066 918 I CA -2.072 59.160 61.300 -0.114 0.000 1.053 918 I CB 3.009 40.953 38.000 -0.093 0.000 1.241 918 I HN 0.497 nan 8.210 nan 0.000 0.421 919 P HA 0.294 nan 4.420 nan 0.000 0.301 919 P C -0.708 176.729 177.300 0.228 0.000 1.309 919 P CA -0.737 62.408 63.100 0.075 0.000 0.782 919 P CB 1.071 32.776 31.700 0.009 0.000 1.282 920 A N 0.905 123.871 122.820 0.242 0.000 3.048 920 A HA 0.239 4.668 4.320 0.180 0.000 0.264 920 A C 0.778 178.340 177.584 -0.036 0.000 1.796 920 A CA -0.357 51.712 52.037 0.053 0.000 1.445 920 A CB -2.053 16.833 19.000 -0.190 0.000 1.074 920 A HN 0.386 nan 8.150 nan 0.000 0.621 921 I N 0.761 121.320 120.570 -0.019 0.000 2.906 921 I HA -0.151 4.127 4.170 0.180 0.000 0.302 921 I C 1.393 177.474 176.117 -0.060 0.000 1.220 921 I CA 1.112 62.385 61.300 -0.046 0.000 1.441 921 I CB 0.123 38.106 38.000 -0.028 0.000 1.336 921 I HN 0.713 nan 8.210 nan 0.000 0.565 922 S N 2.215 117.916 115.700 0.002 0.000 2.691 922 S HA -0.201 4.377 4.470 0.180 0.000 0.262 922 S C 1.288 176.003 174.600 0.193 0.000 1.284 922 S CA 1.369 59.678 58.200 0.182 0.000 1.372 922 S CB -1.012 62.387 63.200 0.331 0.000 1.693 922 S HN 0.955 nan 8.310 nan 0.000 0.647 923 S N 0.181 115.908 115.700 0.046 0.000 2.593 923 S HA 0.477 5.055 4.470 0.180 0.000 0.217 923 S C 1.199 175.817 174.600 0.030 0.000 0.966 923 S CA 0.543 58.764 58.200 0.034 0.000 0.914 923 S CB 0.449 63.604 63.200 -0.075 0.000 0.776 923 S HN 0.796 nan 8.310 nan 0.000 0.523 924 G N 1.535 110.356 108.800 0.035 0.000 3.223 924 G HA2 0.307 4.375 3.960 0.180 0.000 0.198 924 G HA3 0.307 4.375 3.960 0.180 0.000 0.198 924 G C 0.961 175.914 174.900 0.088 0.000 1.980 924 G CA 0.241 45.358 45.100 0.028 0.000 0.828 924 G HN 0.203 nan 8.290 nan 0.000 0.680 925 V N 0.719 120.683 119.914 0.083 0.000 2.380 925 V HA -0.133 4.096 4.120 0.180 0.000 0.251 925 V C 2.533 178.844 176.094 0.361 0.000 1.063 925 V CA 1.453 63.860 62.300 0.178 0.000 1.055 925 V CB -0.665 31.254 31.823 0.160 0.000 0.657 925 V HN 0.336 nan 8.190 nan 0.000 0.455 926 F N 0.621 120.641 119.950 0.116 0.000 2.661 926 F HA 0.299 4.937 4.527 0.185 0.000 0.298 926 F C 2.033 177.958 175.800 0.210 0.000 1.137 926 F CA 0.450 58.547 58.000 0.161 0.000 1.454 926 F CB -0.951 38.156 39.000 0.178 0.000 1.103 926 F HN 0.334 nan 8.300 nan 0.000 0.577 927 G N 0.102 109.099 108.800 0.329 0.000 2.147 927 G HA2 -0.335 3.733 3.960 0.180 0.000 0.244 927 G HA3 -0.335 3.733 3.960 0.180 0.000 0.244 927 G C 0.282 175.238 174.900 0.092 0.000 1.005 927 G CA -0.278 44.941 45.100 0.199 0.000 0.713 927 G HN 0.316 nan 8.290 nan 0.000 0.515 928 F N 1.552 121.501 119.950 -0.003 0.000 2.504 928 F HA 0.464 5.107 4.527 0.192 0.000 0.369 928 F C -1.348 174.184 175.800 -0.447 0.000 1.082 928 F CA -1.944 55.909 58.000 -0.244 0.000 1.216 928 F CB 0.936 39.933 39.000 -0.005 0.000 1.108 928 F HN -0.049 nan 8.300 nan 0.000 0.554 929 P HA -0.127 nan 4.420 nan 0.000 0.261 929 P C 0.444 177.679 177.300 -0.109 0.000 1.183 929 P CA 0.249 63.126 63.100 -0.371 0.000 0.761 929 P CB 0.614 31.975 31.700 -0.564 0.000 0.785 930 L N 5.542 126.697 121.223 -0.115 0.000 2.012 930 L HA -0.122 4.326 4.340 0.180 0.000 0.210 930 L C 2.193 178.980 176.870 -0.139 0.000 1.073 930 L CA 2.703 57.468 54.840 -0.125 0.000 0.748 930 L CB -1.517 40.463 42.059 -0.131 0.000 0.891 930 L HN 0.482 nan 8.230 nan 0.000 0.431 931 G N -0.689 108.046 108.800 -0.109 0.000 2.514 931 G HA2 -0.285 3.783 3.960 0.180 0.000 0.217 931 G HA3 -0.285 3.783 3.960 0.180 0.000 0.217 931 G C 1.658 176.528 174.900 -0.050 0.000 1.198 931 G CA 0.733 45.782 45.100 -0.085 0.000 0.780 931 G HN 0.307 nan 8.290 nan 0.000 0.565 932 R N -0.072 120.426 120.500 -0.003 0.000 2.105 932 R HA -0.089 4.359 4.340 0.180 0.000 0.239 932 R C 2.632 178.999 176.300 0.110 0.000 1.135 932 R CA 1.166 57.333 56.100 0.112 0.000 0.967 932 R CB -1.576 28.842 30.300 0.197 0.000 0.861 932 R HN 0.492 nan 8.270 nan 0.000 0.442 933 C N 0.706 120.009 119.300 0.005 0.000 2.413 933 C HA -0.109 4.460 4.460 0.180 0.000 0.278 933 C C 2.876 177.676 174.990 -0.317 0.000 1.224 933 C CA 1.367 60.141 59.018 -0.406 0.000 1.732 933 C CB -1.013 26.503 27.740 -0.373 0.000 2.050 933 C HN 0.427 nan 8.230 nan 0.000 0.463 934 V N 0.200 119.932 119.914 -0.303 0.000 2.515 934 V HA -0.104 4.124 4.120 0.180 0.000 0.250 934 V C 2.204 178.259 176.094 -0.064 0.000 1.058 934 V CA 2.368 64.468 62.300 -0.332 0.000 1.064 934 V CB -1.164 30.254 31.823 -0.674 0.000 0.675 934 V HN 0.673 nan 8.190 nan 0.000 0.461 935 E N 0.911 121.085 120.200 -0.044 0.000 2.110 935 E HA -0.143 4.316 4.350 0.180 0.000 0.193 935 E C 2.305 178.922 176.600 0.028 0.000 0.988 935 E CA 1.813 58.226 56.400 0.021 0.000 0.804 935 E CB -0.464 29.251 29.700 0.025 0.000 0.745 935 E HN 0.686 nan 8.360 nan 0.000 0.458 936 T N 1.601 116.156 114.554 0.002 0.000 2.777 936 T HA -0.093 4.365 4.350 0.180 0.000 0.266 936 T C 2.035 176.737 174.700 0.003 0.000 1.040 936 T CA 0.816 62.922 62.100 0.010 0.000 1.141 936 T CB -0.150 68.706 68.868 -0.020 0.000 0.868 936 T HN 0.101 nan 8.240 nan 0.000 0.444 937 I N 0.709 121.278 120.570 -0.001 0.000 2.179 937 I HA -0.148 4.130 4.170 0.180 0.000 0.242 937 I C 2.490 178.669 176.117 0.102 0.000 1.088 937 I CA 0.935 62.272 61.300 0.061 0.000 1.357 937 I CB -0.478 37.613 38.000 0.151 0.000 1.051 937 I HN 0.077 nan 8.210 nan 0.000 0.409 938 V N 0.324 120.325 119.914 0.144 0.000 2.295 938 V HA -0.267 3.961 4.120 0.180 0.000 0.246 938 V C 2.549 178.701 176.094 0.098 0.000 1.049 938 V CA 2.253 64.649 62.300 0.160 0.000 1.024 938 V CB -0.559 31.394 31.823 0.216 0.000 0.648 938 V HN 0.390 nan 8.190 nan 0.000 0.447 939 S N 0.505 116.231 115.700 0.043 0.000 2.370 939 S HA -0.214 4.365 4.470 0.180 0.000 0.226 939 S C 2.212 176.817 174.600 0.009 0.000 1.033 939 S CA 1.459 59.653 58.200 -0.010 0.000 1.011 939 S CB -0.594 62.601 63.200 -0.007 0.000 0.852 939 S HN 0.661 nan 8.310 nan 0.000 0.457 940 A N 1.187 124.021 122.820 0.024 0.000 1.978 940 A HA -0.049 4.379 4.320 0.180 0.000 0.220 940 A C 2.074 179.680 177.584 0.037 0.000 1.170 940 A CA 1.214 53.260 52.037 0.015 0.000 0.636 940 A CB -0.658 18.342 19.000 0.001 0.000 0.810 940 A HN 0.503 nan 8.150 nan 0.000 0.448 941 I N -0.869 119.750 120.570 0.081 0.000 2.286 941 I HA -0.198 4.080 4.170 0.180 0.000 0.245 941 I C 2.443 178.702 176.117 0.236 0.000 1.104 941 I CA 1.594 62.992 61.300 0.163 0.000 1.397 941 I CB -0.199 37.901 38.000 0.167 0.000 1.072 941 I HN 0.357 nan 8.210 nan 0.000 0.417 942 K N 1.549 122.038 120.400 0.148 0.000 2.020 942 K HA -0.249 4.179 4.320 0.180 0.000 0.212 942 K C 1.919 178.564 176.600 0.075 0.000 1.050 942 K CA 1.967 58.305 56.287 0.086 0.000 0.929 942 K CB -0.079 32.297 32.500 -0.207 0.000 0.714 942 K HN 0.319 nan 8.250 nan 0.000 0.443 943 E N 0.173 120.389 120.200 0.027 0.000 2.118 943 E HA -0.235 4.223 4.350 0.180 0.000 0.195 943 E C 1.901 178.509 176.600 0.014 0.000 0.992 943 E CA 1.393 57.809 56.400 0.028 0.000 0.804 943 E CB -0.256 29.455 29.700 0.018 0.000 0.741 943 E HN 0.362 nan 8.360 nan 0.000 0.458 944 N N -0.014 118.647 118.700 -0.064 0.000 2.272 944 N HA -0.132 4.716 4.740 0.180 0.000 0.185 944 N C 0.133 175.270 175.510 -0.623 0.000 1.014 944 N CA 0.895 53.761 53.050 -0.306 0.000 0.870 944 N CB 0.073 38.280 38.487 -0.467 0.000 0.975 944 N HN 0.053 nan 8.380 nan 0.000 0.433 945 F N -0.309 119.539 119.950 -0.170 0.000 2.928 945 F HA 0.357 4.992 4.527 0.180 0.000 0.337 945 F C 1.055 176.786 175.800 -0.115 0.000 1.259 945 F CA -0.474 57.338 58.000 -0.312 0.000 1.267 945 F CB 0.270 39.054 39.000 -0.360 0.000 0.986 945 F HN -0.117 nan 8.300 nan 0.000 0.507 946 Q N 0.865 120.733 119.800 0.114 0.000 2.541 946 Q HA -0.021 4.427 4.340 0.180 0.000 0.215 946 Q C -0.373 175.785 176.000 0.263 0.000 0.977 946 Q CA 0.604 56.508 55.803 0.169 0.000 0.934 946 Q CB 0.052 28.888 28.738 0.162 0.000 0.988 946 Q HN 0.573 nan 8.270 nan 0.000 0.521 947 F N -4.834 115.211 119.950 0.159 0.000 2.547 947 F HA 0.588 5.223 4.527 0.180 0.000 0.316 947 F C 0.596 176.553 175.800 0.261 0.000 1.121 947 F CA -0.910 57.183 58.000 0.154 0.000 0.911 947 F CB 0.832 39.885 39.000 0.088 0.000 1.179 947 F HN -0.376 nan 8.300 nan 0.000 0.443 948 K N 2.438 123.000 120.400 0.270 0.000 2.097 948 K HA 0.262 4.690 4.320 0.180 0.000 0.206 948 K C 1.255 177.967 176.600 0.188 0.000 1.049 948 K CA 2.253 58.657 56.287 0.195 0.000 0.933 948 K CB -1.559 31.030 32.500 0.148 0.000 0.717 948 K HN 1.570 nan 8.250 nan 0.000 0.442 953 C N 2.141 121.562 119.300 0.201 0.000 2.432 953 C HA -0.027 4.541 4.460 0.180 0.000 0.277 953 C C 1.630 176.719 174.990 0.165 0.000 1.249 953 C CA 0.456 59.564 59.018 0.150 0.000 1.725 953 C CB -0.570 27.244 27.740 0.124 0.000 2.028 953 C HN 0.506 nan 8.230 nan 0.000 0.477 954 L N 1.957 123.302 121.223 0.202 0.000 2.462 954 L HA 0.048 4.496 4.340 0.180 0.000 0.272 954 L C 1.186 178.106 176.870 0.082 0.000 1.166 954 L CA 0.449 55.385 54.840 0.160 0.000 0.880 954 L CB 0.494 42.673 42.059 0.200 0.000 1.142 954 L HN 0.314 nan 8.230 nan 0.000 0.473 955 K N 2.248 122.668 120.400 0.032 0.000 2.387 955 K HA 0.240 4.668 4.320 0.180 0.000 0.197 955 K C -0.144 176.390 176.600 -0.110 0.000 1.127 955 K CA 0.466 56.732 56.287 -0.035 0.000 0.950 955 K CB 0.741 33.242 32.500 0.003 0.000 1.017 955 K HN 0.554 nan 8.250 nan 0.000 0.519 956 E N 0.986 121.143 120.200 -0.072 0.000 2.241 956 E HA 0.436 4.894 4.350 0.180 0.000 0.263 956 E C -1.060 175.462 176.600 -0.130 0.000 0.882 956 E CA -0.285 56.016 56.400 -0.165 0.000 0.769 956 E CB 2.381 32.037 29.700 -0.075 0.000 1.185 956 E HN -0.031 nan 8.360 nan 0.000 0.415 957 I N 3.224 123.624 120.570 -0.282 0.000 2.389 957 I HA 0.314 4.593 4.170 0.180 0.000 0.288 957 I C -1.071 174.874 176.117 -0.288 0.000 0.999 957 I CA -0.675 60.527 61.300 -0.162 0.000 1.129 957 I CB 0.803 38.723 38.000 -0.134 0.000 1.288 957 I HN 0.458 nan 8.210 nan 0.000 0.444 958 Y N 6.153 126.357 120.300 -0.160 0.000 2.360 958 Y HA 0.594 5.252 4.550 0.180 0.000 0.337 958 Y C -0.273 175.463 175.900 -0.274 0.000 1.039 958 Y CA -0.847 57.136 58.100 -0.194 0.000 1.109 958 Y CB 1.491 39.855 38.460 -0.160 0.000 1.201 958 Y HN 0.288 nan 8.280 nan 0.000 0.458 959 L N 4.664 125.729 121.223 -0.263 0.000 2.287 959 L HA 0.710 5.158 4.340 0.180 0.000 0.287 959 L C -1.009 175.566 176.870 -0.491 0.000 1.022 959 L CA -0.834 53.634 54.840 -0.619 0.000 0.814 959 L CB 1.096 42.443 42.059 -1.187 0.000 1.217 959 L HN 0.354 nan 8.230 nan 0.000 0.420 960 V N 1.990 121.703 119.914 -0.335 0.000 2.760 960 V HA 0.537 4.765 4.120 0.180 0.000 0.309 960 V C -1.169 174.913 176.094 -0.020 0.000 1.077 960 V CA -0.540 61.682 62.300 -0.130 0.000 0.910 960 V CB 2.538 34.302 31.823 -0.098 0.000 1.008 960 V HN 0.778 nan 8.190 nan 0.000 0.424 961 D N 0.900 121.301 120.400 0.002 0.000 2.602 961 D HA 0.536 5.284 4.640 0.180 0.000 0.236 961 D C 0.589 176.879 176.300 -0.017 0.000 1.209 961 D CA -0.241 53.770 54.000 0.019 0.000 0.831 961 D CB 2.553 43.391 40.800 0.063 0.000 1.478 961 D HN 0.344 nan 8.370 nan 0.000 0.438 962 V N 0.093 119.999 119.914 -0.014 0.000 2.453 962 V HA 0.087 4.315 4.120 0.180 0.000 0.247 962 V C 1.088 177.172 176.094 -0.016 0.000 1.048 962 V CA 1.153 63.444 62.300 -0.014 0.000 1.049 962 V CB -0.908 30.909 31.823 -0.010 0.000 0.672 962 V HN 0.482 nan 8.190 nan 0.000 0.457 963 S N 0.186 115.874 115.700 -0.020 0.000 2.565 963 S HA 0.227 4.806 4.470 0.180 0.000 0.274 963 S C 0.944 175.516 174.600 -0.046 0.000 1.309 963 S CA 0.184 58.370 58.200 -0.023 0.000 1.043 963 S CB 1.518 64.704 63.200 -0.022 0.000 0.939 963 S HN 0.577 nan 8.310 nan 0.000 0.504 964 E N 2.667 122.847 120.200 -0.034 0.000 2.152 964 E HA -0.109 4.350 4.350 0.180 0.000 0.192 964 E C 1.373 177.930 176.600 -0.071 0.000 0.983 964 E CA 0.668 57.036 56.400 -0.053 0.000 0.818 964 E CB -0.022 29.703 29.700 0.041 0.000 0.758 964 E HN 0.691 nan 8.360 nan 0.000 0.467 965 K N 0.066 120.442 120.400 -0.041 0.000 2.032 965 K HA -0.116 4.312 4.320 0.180 0.000 0.209 965 K C 2.210 178.761 176.600 -0.082 0.000 1.048 965 K CA 1.720 57.980 56.287 -0.045 0.000 0.927 965 K CB -0.543 31.935 32.500 -0.036 0.000 0.712 965 K HN 0.150 nan 8.250 nan 0.000 0.441 966 T N 1.654 116.153 114.554 -0.092 0.000 2.777 966 T HA -0.074 4.384 4.350 0.180 0.000 0.266 966 T C 2.163 176.803 174.700 -0.101 0.000 1.040 966 T CA 1.057 63.078 62.100 -0.130 0.000 1.141 966 T CB -0.195 68.612 68.868 -0.102 0.000 0.868 966 T HN -0.074 nan 8.240 nan 0.000 0.444 967 V N 1.542 121.399 119.914 -0.096 0.000 2.392 967 V HA -0.195 4.033 4.120 0.180 0.000 0.249 967 V C 2.461 178.407 176.094 -0.246 0.000 1.059 967 V CA 1.712 63.900 62.300 -0.187 0.000 1.051 967 V CB -0.581 30.929 31.823 -0.521 0.000 0.658 967 V HN 0.551 nan 8.190 nan 0.000 0.455 968 E N 0.054 120.136 120.200 -0.197 0.000 2.072 968 E HA -0.168 4.290 4.350 0.180 0.000 0.191 968 E C 2.366 178.960 176.600 -0.010 0.000 0.985 968 E CA 1.204 57.580 56.400 -0.041 0.000 0.801 968 E CB -0.349 29.372 29.700 0.035 0.000 0.750 968 E HN 0.603 nan 8.360 nan 0.000 0.452 969 A N 0.901 123.682 122.820 -0.065 0.000 1.883 969 A HA -0.211 4.217 4.320 0.180 0.000 0.217 969 A C 1.905 179.441 177.584 -0.081 0.000 1.186 969 A CA 1.334 53.309 52.037 -0.104 0.000 0.624 969 A CB -0.826 18.056 19.000 -0.197 0.000 0.822 969 A HN 0.180 nan 8.150 nan 0.000 0.444 970 F N 0.148 120.054 119.950 -0.073 0.000 2.095 970 F HA -0.153 4.483 4.527 0.182 0.000 0.298 970 F C 2.837 178.621 175.800 -0.026 0.000 1.104 970 F CA 1.013 58.978 58.000 -0.058 0.000 1.232 970 F CB -0.797 38.150 39.000 -0.088 0.000 0.987 970 F HN 0.265 nan 8.300 nan 0.000 0.475 971 A N -0.615 122.304 122.820 0.166 0.000 1.933 971 A HA -0.242 4.186 4.320 0.180 0.000 0.218 971 A C 2.193 179.846 177.584 0.115 0.000 1.175 971 A CA 1.822 53.943 52.037 0.139 0.000 0.628 971 A CB -0.903 18.212 19.000 0.193 0.000 0.814 971 A HN 0.463 nan 8.150 nan 0.000 0.444 972 E N -0.082 120.173 120.200 0.091 0.000 2.051 972 E HA -0.126 4.332 4.350 0.180 0.000 0.192 972 E C 2.127 178.774 176.600 0.079 0.000 0.991 972 E CA 1.083 57.525 56.400 0.070 0.000 0.799 972 E CB -0.288 29.437 29.700 0.041 0.000 0.748 972 E HN 0.521 nan 8.360 nan 0.000 0.449 973 A N 0.520 123.389 122.820 0.082 0.000 1.940 973 A HA -0.155 4.273 4.320 0.180 0.000 0.219 973 A C 2.392 180.070 177.584 0.157 0.000 1.176 973 A CA 1.529 53.624 52.037 0.097 0.000 0.631 973 A CB -0.656 18.398 19.000 0.089 0.000 0.814 973 A HN 0.245 nan 8.150 nan 0.000 0.446 974 V N 0.079 120.103 119.914 0.184 0.000 2.358 974 V HA -0.274 3.954 4.120 0.180 0.000 0.246 974 V C 2.430 178.673 176.094 0.248 0.000 1.047 974 V CA 2.300 64.747 62.300 0.246 0.000 1.035 974 V CB -0.673 31.215 31.823 0.108 0.000 0.658 974 V HN 0.557 nan 8.190 nan 0.000 0.452 975 K N 0.570 121.057 120.400 0.145 0.000 1.991 975 K HA -0.213 4.216 4.320 0.180 0.000 0.212 975 K C 2.331 179.009 176.600 0.130 0.000 1.049 975 K CA 2.207 58.566 56.287 0.120 0.000 0.932 975 K CB -0.774 31.773 32.500 0.078 0.000 0.717 975 K HN 0.694 nan 8.250 nan 0.000 0.441 976 T N -0.687 113.928 114.554 0.102 0.000 2.788 976 T HA -0.103 4.355 4.350 0.180 0.000 0.268 976 T C 2.083 176.821 174.700 0.063 0.000 1.044 976 T CA 1.345 63.488 62.100 0.070 0.000 1.139 976 T CB -0.539 68.359 68.868 0.050 0.000 0.867 976 T HN -0.041 nan 8.240 nan 0.000 0.454 977 V N -0.174 119.790 119.914 0.083 0.000 2.719 977 V HA 0.237 4.465 4.120 0.180 0.000 0.252 977 V C 1.105 177.108 176.094 -0.151 0.000 1.065 977 V CA 0.736 63.017 62.300 -0.032 0.000 1.086 977 V CB -0.739 31.055 31.823 -0.049 0.000 0.700 977 V HN 0.383 nan 8.190 nan 0.000 0.467 978 F N 0.000 119.959 119.950 0.015 0.000 2.286 978 F HA 0.000 4.636 4.527 0.181 0.000 0.279 978 F CA 0.000 58.005 58.000 0.008 0.000 1.383 978 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 978 F HN 0.000 nan 8.300 nan 0.000 0.574