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 2x36_1_D DATA FIRST_RESID 760 DATA SEQUENCE TPPGVVMGLA WTAMGGSTLF VETSLRXXXX XXXXXXXDGS LEVTGQLGEV DATA SEQUENCE MKESARIAYT FARAFLMQHA PANDYLVTSH IHLHVPEGAT PKDGPSAGCT DATA SEQUENCE IVTALLSLAM GRPVRQNLAM TGEVSLTGKI LPVGGIKEKT IAAKRAGVTC DATA SEQUENCE IVLPAENKKD FYDLAAFITE GLEVHFVEHY REIFDIAFP 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 760 T HA 0.000 nan 4.350 nan 0.000 0.228 760 T C 0.000 174.722 174.700 0.036 0.000 1.109 760 T CA 0.000 62.125 62.100 0.041 0.000 1.349 760 T CB 0.000 68.898 68.868 0.050 0.000 0.612 761 P HA 0.632 nan 4.420 nan 0.000 0.284 761 P C -3.026 174.306 177.300 0.054 0.000 1.292 761 P CA -2.122 60.998 63.100 0.033 0.000 0.800 761 P CB -0.384 31.326 31.700 0.018 0.000 1.188 762 P HA 0.148 nan 4.420 nan 0.000 0.268 762 P C 0.813 178.148 177.300 0.058 0.000 1.205 762 P CA 1.149 64.283 63.100 0.058 0.000 0.771 762 P CB -0.153 31.566 31.700 0.031 0.000 0.858 763 G N 0.962 109.803 108.800 0.068 0.000 2.143 763 G HA2 -0.171 3.789 3.960 0.001 0.000 0.249 763 G HA3 -0.171 3.789 3.960 0.001 0.000 0.249 763 G C -0.175 174.776 174.900 0.084 0.000 0.981 763 G CA -0.105 45.036 45.100 0.070 0.000 0.665 763 G HN 0.529 nan 8.290 nan 0.000 0.528 764 V N 0.047 120.020 119.914 0.099 0.000 2.525 764 V HA 0.763 4.883 4.120 0.001 0.000 0.299 764 V C -0.162 176.017 176.094 0.142 0.000 1.034 764 V CA -0.720 61.659 62.300 0.131 0.000 0.863 764 V CB 2.029 33.920 31.823 0.113 0.000 0.999 764 V HN 0.415 nan 8.190 nan 0.000 0.423 765 V N 4.947 124.946 119.914 0.142 0.000 3.012 765 V HA 0.484 4.605 4.120 0.001 0.000 0.307 765 V C -0.465 175.605 176.094 -0.039 0.000 1.166 765 V CA -0.578 61.749 62.300 0.046 0.000 0.974 765 V CB 2.470 34.287 31.823 -0.010 0.000 1.040 765 V HN 0.893 nan 8.190 nan 0.000 0.428 766 M N 2.858 122.347 119.600 -0.185 0.000 2.080 766 M HA 0.657 5.137 4.480 0.001 0.000 0.350 766 M C 0.207 176.342 176.300 -0.276 0.000 1.173 766 M CA -0.130 54.912 55.300 -0.431 0.000 1.052 766 M CB 0.665 32.932 32.600 -0.554 0.000 1.577 766 M HN 0.882 nan 8.290 nan 0.000 0.455 767 G N 4.420 113.067 108.800 -0.255 0.000 2.432 767 G HA2 0.644 4.604 3.960 0.001 0.000 0.331 767 G HA3 0.644 4.604 3.960 0.001 0.000 0.331 767 G C -1.648 173.167 174.900 -0.142 0.000 1.170 767 G CA -0.634 44.373 45.100 -0.155 0.000 0.943 767 G HN 0.537 nan 8.290 nan 0.000 0.483 768 L N 0.821 121.991 121.223 -0.088 0.000 2.317 768 L HA 0.790 5.131 4.340 0.001 0.000 0.281 768 L C 0.497 177.363 176.870 -0.005 0.000 1.024 768 L CA -0.960 53.847 54.840 -0.056 0.000 0.810 768 L CB 1.236 43.263 42.059 -0.052 0.000 1.240 768 L HN 0.734 nan 8.230 nan 0.000 0.427 769 A N 2.550 125.387 122.820 0.027 0.000 2.423 769 A HA 0.714 5.034 4.320 0.001 0.000 0.304 769 A C -2.051 175.645 177.584 0.186 0.000 1.104 769 A CA -0.507 51.583 52.037 0.089 0.000 0.757 769 A CB 1.275 20.308 19.000 0.054 0.000 1.313 769 A HN 0.627 nan 8.150 nan 0.000 0.423 770 W N 2.642 123.931 121.300 -0.018 0.000 2.361 770 W HA 0.575 5.236 4.660 0.001 0.000 0.314 770 W C 0.075 176.588 176.519 -0.010 0.000 1.041 770 W CA -0.463 56.875 57.345 -0.011 0.000 1.241 770 W CB 1.222 30.677 29.460 -0.008 0.000 1.279 770 W HN 0.957 nan 8.180 nan 0.000 0.436 771 T N 1.751 116.421 114.554 0.194 0.000 2.922 771 T HA 0.632 4.982 4.350 0.001 0.000 0.281 771 T C 1.199 175.872 174.700 -0.046 0.000 1.005 771 T CA -0.023 62.093 62.100 0.026 0.000 0.982 771 T CB 1.444 70.344 68.868 0.052 0.000 1.158 771 T HN 0.545 nan 8.240 nan 0.000 0.566 772 A N 1.128 123.909 122.820 -0.065 0.000 1.917 772 A HA -0.065 4.255 4.320 0.001 0.000 0.219 772 A C 2.294 179.876 177.584 -0.003 0.000 1.182 772 A CA 2.339 54.334 52.037 -0.069 0.000 0.633 772 A CB -1.018 17.952 19.000 -0.050 0.000 0.819 772 A HN 0.966 nan 8.150 nan 0.000 0.448 773 M N -3.744 115.877 119.600 0.034 0.000 2.308 773 M HA 0.477 4.957 4.480 0.001 0.000 0.269 773 M C 0.694 177.048 176.300 0.090 0.000 1.040 773 M CA 0.758 56.090 55.300 0.054 0.000 1.024 773 M CB 0.666 33.286 32.600 0.035 0.000 1.465 773 M HN 0.369 nan 8.290 nan 0.000 0.517 774 G N 0.241 109.120 108.800 0.132 0.000 2.335 774 G HA2 0.440 4.400 3.960 0.001 0.000 0.291 774 G HA3 0.440 4.400 3.960 0.001 0.000 0.291 774 G C -1.350 173.659 174.900 0.182 0.000 1.261 774 G CA -0.369 44.818 45.100 0.145 0.000 0.871 774 G HN 0.306 nan 8.290 nan 0.000 0.491 775 G N -0.859 108.006 108.800 0.109 0.000 2.507 775 G HA2 0.602 4.562 3.960 0.001 0.000 0.271 775 G HA3 0.602 4.562 3.960 0.001 0.000 0.271 775 G C -0.178 174.761 174.900 0.066 0.000 1.189 775 G CA 0.830 45.982 45.100 0.087 0.000 0.859 775 G HN 1.478 nan 8.290 nan 0.000 0.542 776 S N -1.031 114.702 115.700 0.055 0.000 2.537 776 S HA 0.634 5.104 4.470 0.001 0.000 0.270 776 S C -0.601 174.002 174.600 0.004 0.000 1.142 776 S CA -0.580 57.640 58.200 0.035 0.000 0.870 776 S CB 1.864 65.091 63.200 0.045 0.000 1.112 776 S HN 0.600 nan 8.310 nan 0.000 0.466 777 T N 3.885 118.433 114.554 -0.011 0.000 2.829 777 T HA 0.746 5.097 4.350 0.001 0.000 0.282 777 T C -0.998 173.662 174.700 -0.067 0.000 0.990 777 T CA -0.305 61.754 62.100 -0.069 0.000 1.028 777 T CB 0.433 69.254 68.868 -0.079 0.000 0.951 777 T HN 0.653 nan 8.240 nan 0.000 0.460 778 L N 0.353 121.481 121.223 -0.158 0.000 2.540 778 L HA 0.767 5.108 4.340 0.001 0.000 0.256 778 L C -1.502 175.227 176.870 -0.235 0.000 1.001 778 L CA -1.119 53.671 54.840 -0.084 0.000 0.843 778 L CB 1.109 43.173 42.059 0.009 0.000 1.436 778 L HN 0.422 nan 8.230 nan 0.000 0.410 779 F N 1.040 120.998 119.950 0.013 0.000 2.375 779 F HA 0.651 5.179 4.527 0.001 0.000 0.361 779 F C 0.083 175.896 175.800 0.022 0.000 1.117 779 F CA -0.820 57.189 58.000 0.016 0.000 1.037 779 F CB 1.951 40.967 39.000 0.027 0.000 1.192 779 F HN 0.240 nan 8.300 nan 0.000 0.452 780 V N 3.724 123.709 119.914 0.118 0.000 2.614 780 V HA 0.202 4.322 4.120 0.001 0.000 0.291 780 V C -0.045 176.124 176.094 0.125 0.000 1.049 780 V CA -0.438 61.910 62.300 0.079 0.000 1.038 780 V CB 0.936 32.763 31.823 0.007 0.000 0.980 780 V HN 0.677 nan 8.190 nan 0.000 0.481 781 E N 2.175 122.444 120.200 0.114 0.000 2.266 781 E HA 0.635 4.985 4.350 0.001 0.000 0.268 781 E C -0.810 175.816 176.600 0.044 0.000 0.879 781 E CA -0.775 55.681 56.400 0.094 0.000 0.762 781 E CB 2.394 32.157 29.700 0.105 0.000 1.199 781 E HN 0.791 nan 8.360 nan 0.000 0.422 782 T N -1.085 113.496 114.554 0.045 0.000 2.863 782 T HA 0.734 5.084 4.350 0.001 0.000 0.285 782 T C -0.244 174.504 174.700 0.080 0.000 1.009 782 T CA -0.789 61.333 62.100 0.038 0.000 0.989 782 T CB 1.487 70.379 68.868 0.039 0.000 1.004 782 T HN 0.492 nan 8.240 nan 0.000 0.455 783 S N 1.685 117.455 115.700 0.117 0.000 2.671 783 S HA 0.675 5.146 4.470 0.001 0.000 0.277 783 S C -1.069 173.630 174.600 0.165 0.000 1.165 783 S CA -1.228 57.056 58.200 0.139 0.000 0.822 783 S CB 0.870 64.147 63.200 0.129 0.000 1.150 783 S HN 0.788 nan 8.310 nan 0.000 0.479 784 L N 1.932 123.244 121.223 0.148 0.000 2.290 784 L HA 0.558 4.899 4.340 0.001 0.000 0.284 784 L C 0.560 177.485 176.870 0.090 0.000 1.078 784 L CA -0.524 54.392 54.840 0.126 0.000 0.815 784 L CB 0.819 42.940 42.059 0.102 0.000 1.162 784 L HN 0.867 nan 8.230 nan 0.000 0.435 798 G N 0.729 109.433 108.800 -0.159 0.000 2.683 798 G HA2 0.539 4.500 3.960 0.001 0.000 0.260 798 G HA3 0.539 4.500 3.960 0.001 0.000 0.260 798 G C -0.318 174.476 174.900 -0.178 0.000 1.238 798 G CA 0.352 45.260 45.100 -0.321 0.000 0.934 798 G HN 0.922 nan 8.290 nan 0.000 0.534 799 S N -1.731 113.871 115.700 -0.163 0.000 2.570 799 S HA 0.578 5.048 4.470 0.001 0.000 0.270 799 S C -1.590 173.027 174.600 0.030 0.000 1.149 799 S CA -0.823 57.423 58.200 0.077 0.000 0.837 799 S CB 1.956 65.237 63.200 0.134 0.000 1.124 799 S HN 1.076 nan 8.310 nan 0.000 0.465 800 L N 1.586 122.759 121.223 -0.084 0.000 2.372 800 L HA 0.617 4.958 4.340 0.001 0.000 0.274 800 L C -0.708 176.105 176.870 -0.095 0.000 0.988 800 L CA -0.177 54.501 54.840 -0.270 0.000 0.833 800 L CB 1.365 42.903 42.059 -0.868 0.000 1.236 800 L HN 0.895 nan 8.230 nan 0.000 0.410 801 E N 3.906 124.111 120.200 0.009 0.000 2.231 801 E HA 0.532 4.882 4.350 0.001 0.000 0.277 801 E C -1.135 175.504 176.600 0.066 0.000 0.999 801 E CA -0.848 55.593 56.400 0.068 0.000 0.827 801 E CB 2.458 32.238 29.700 0.134 0.000 1.101 801 E HN 0.409 nan 8.360 nan 0.000 0.393 802 V N 2.613 122.550 119.914 0.038 0.000 2.417 802 V HA 0.337 4.458 4.120 0.001 0.000 0.291 802 V C 0.284 176.408 176.094 0.050 0.000 1.024 802 V CA -0.573 61.723 62.300 -0.006 0.000 0.861 802 V CB 1.273 33.079 31.823 -0.029 0.000 0.985 802 V HN 0.836 nan 8.190 nan 0.000 0.436 803 T N -0.048 114.532 114.554 0.044 0.000 2.910 803 T HA 0.820 5.171 4.350 0.001 0.000 0.287 803 T C 0.285 175.000 174.700 0.026 0.000 1.050 803 T CA -0.444 61.733 62.100 0.128 0.000 1.011 803 T CB 1.765 70.852 68.868 0.365 0.000 1.195 803 T HN 1.942 nan 8.240 nan 0.000 0.540 804 G N 1.202 110.041 108.800 0.065 0.000 2.858 804 G HA2 -0.148 3.812 3.960 0.001 0.000 0.266 804 G HA3 -0.148 3.812 3.960 0.001 0.000 0.266 804 G C -0.337 174.535 174.900 -0.047 0.000 1.023 804 G CA -0.206 44.855 45.100 -0.064 0.000 1.172 804 G HN 1.037 nan 8.290 nan 0.000 0.523 805 Q N 0.046 119.845 119.800 -0.002 0.000 2.320 805 Q HA 0.324 4.664 4.340 0.001 0.000 0.311 805 Q C 0.254 176.244 176.000 -0.017 0.000 1.083 805 Q CA 0.307 56.111 55.803 0.001 0.000 1.001 805 Q CB 0.132 28.876 28.738 0.011 0.000 1.074 805 Q HN 1.238 nan 8.270 nan 0.000 0.379 806 L N 2.171 123.385 121.223 -0.015 0.000 2.482 806 L HA 0.747 5.087 4.340 0.001 0.000 0.263 806 L C 0.133 176.994 176.870 -0.014 0.000 0.957 806 L CA -0.809 54.018 54.840 -0.022 0.000 0.836 806 L CB 1.167 43.205 42.059 -0.034 0.000 1.324 806 L HN 0.496 nan 8.230 nan 0.000 0.406 807 G N 0.631 109.422 108.800 -0.016 0.000 2.647 807 G HA2 0.240 4.201 3.960 0.001 0.000 0.271 807 G HA3 0.240 4.201 3.960 0.001 0.000 0.271 807 G C 0.456 175.352 174.900 -0.007 0.000 1.300 807 G CA -0.222 44.872 45.100 -0.011 0.000 0.997 807 G HN 0.782 nan 8.290 nan 0.000 0.533 808 E N -0.750 119.447 120.200 -0.004 0.000 2.077 808 E HA -0.141 4.209 4.350 0.001 0.000 0.193 808 E C 2.907 179.508 176.600 0.000 0.000 0.989 808 E CA 0.859 57.260 56.400 0.001 0.000 0.800 808 E CB -0.699 29.003 29.700 0.004 0.000 0.746 808 E HN 0.239 nan 8.360 nan 0.000 0.452 809 V N 1.476 121.388 119.914 -0.004 0.000 2.250 809 V HA -0.337 3.784 4.120 0.001 0.000 0.253 809 V C 2.468 178.559 176.094 -0.005 0.000 1.065 809 V CA 2.434 64.732 62.300 -0.004 0.000 1.039 809 V CB -0.555 31.262 31.823 -0.010 0.000 0.647 809 V HN 0.233 nan 8.190 nan 0.000 0.446 810 M N -0.603 118.991 119.600 -0.010 0.000 2.156 810 M HA -0.078 4.402 4.480 0.001 0.000 0.264 810 M C 2.047 178.341 176.300 -0.009 0.000 1.067 810 M CA 1.764 57.055 55.300 -0.015 0.000 1.131 810 M CB -0.550 32.035 32.600 -0.025 0.000 1.368 810 M HN 0.137 nan 8.290 nan 0.000 0.416 811 K N -0.199 120.199 120.400 -0.004 0.000 2.044 811 K HA -0.259 4.061 4.320 0.001 0.000 0.210 811 K C 2.017 178.627 176.600 0.017 0.000 1.049 811 K CA 2.058 58.348 56.287 0.005 0.000 0.927 811 K CB -0.312 32.194 32.500 0.010 0.000 0.713 811 K HN 0.577 nan 8.250 nan 0.000 0.443 812 E N 0.109 120.319 120.200 0.017 0.000 2.031 812 E HA -0.201 4.150 4.350 0.001 0.000 0.193 812 E C 2.053 178.669 176.600 0.027 0.000 0.994 812 E CA 1.438 57.852 56.400 0.024 0.000 0.800 812 E CB -0.129 29.581 29.700 0.017 0.000 0.752 812 E HN 0.104 nan 8.360 nan 0.000 0.447 813 S N -0.232 115.477 115.700 0.015 0.000 2.374 813 S HA -0.228 4.242 4.470 0.001 0.000 0.227 813 S C 1.941 176.553 174.600 0.021 0.000 1.037 813 S CA 1.484 59.691 58.200 0.011 0.000 1.024 813 S CB -0.390 62.810 63.200 -0.000 0.000 0.861 813 S HN 0.499 nan 8.310 nan 0.000 0.456 814 A N 1.516 124.347 122.820 0.019 0.000 1.855 814 A HA -0.029 4.292 4.320 0.001 0.000 0.215 814 A C 2.179 179.815 177.584 0.086 0.000 1.191 814 A CA 1.161 53.212 52.037 0.022 0.000 0.613 814 A CB -0.589 18.401 19.000 -0.017 0.000 0.829 814 A HN 0.517 nan 8.150 nan 0.000 0.442 815 R N -0.730 119.831 120.500 0.101 0.000 2.117 815 R HA -0.125 4.215 4.340 0.001 0.000 0.243 815 R C 1.951 178.353 176.300 0.170 0.000 1.143 815 R CA 1.660 57.869 56.100 0.182 0.000 0.968 815 R CB -0.521 29.856 30.300 0.128 0.000 0.863 815 R HN 0.601 nan 8.270 nan 0.000 0.444 816 I N 0.060 120.695 120.570 0.108 0.000 2.233 816 I HA -0.182 3.988 4.170 0.001 0.000 0.243 816 I C 2.496 178.683 176.117 0.117 0.000 1.093 816 I CA 1.084 62.436 61.300 0.087 0.000 1.380 816 I CB -0.278 37.750 38.000 0.046 0.000 1.067 816 I HN 0.115 nan 8.210 nan 0.000 0.413 817 A N -0.381 122.501 122.820 0.105 0.000 2.015 817 A HA -0.254 4.066 4.320 0.001 0.000 0.219 817 A C 2.270 179.961 177.584 0.178 0.000 1.163 817 A CA 1.248 53.358 52.037 0.121 0.000 0.646 817 A CB -0.940 18.086 19.000 0.043 0.000 0.806 817 A HN 0.598 nan 8.150 nan 0.000 0.448 818 Y N 0.179 120.495 120.300 0.027 0.000 2.220 818 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 818 Y C 2.663 178.575 175.900 0.019 0.000 1.129 818 Y CA 1.618 59.725 58.100 0.012 0.000 1.161 818 Y CB -0.084 38.385 38.460 0.015 0.000 0.997 818 Y HN 0.310 nan 8.280 nan 0.000 0.522 819 T N 1.011 115.563 114.554 -0.004 0.000 2.746 819 T HA -0.251 4.100 4.350 0.001 0.000 0.267 819 T C 1.455 176.151 174.700 -0.007 0.000 1.039 819 T CA 1.845 63.889 62.100 -0.092 0.000 1.142 819 T CB -0.664 68.194 68.868 -0.017 0.000 0.866 819 T HN 0.527 nan 8.240 nan 0.000 0.444 820 F N 1.679 121.609 119.950 -0.032 0.000 2.186 820 F HA 0.077 4.604 4.527 0.001 0.000 0.299 820 F C 2.395 178.205 175.800 0.016 0.000 1.090 820 F CA 0.905 58.901 58.000 -0.007 0.000 1.307 820 F CB -0.325 38.648 39.000 -0.045 0.000 1.019 820 F HN 0.135 nan 8.300 nan 0.000 0.489 821 A N 0.963 123.596 122.820 -0.312 0.000 1.908 821 A HA -0.212 4.108 4.320 0.001 0.000 0.218 821 A C 2.241 179.706 177.584 -0.198 0.000 1.181 821 A CA 1.803 53.646 52.037 -0.323 0.000 0.627 821 A CB -0.838 18.105 19.000 -0.095 0.000 0.818 821 A HN 0.472 nan 8.150 nan 0.000 0.445 822 R N -0.713 119.689 120.500 -0.163 0.000 2.103 822 R HA -0.150 4.190 4.340 0.001 0.000 0.242 822 R C 2.414 178.637 176.300 -0.128 0.000 1.142 822 R CA 1.451 57.460 56.100 -0.152 0.000 0.960 822 R CB -0.393 29.761 30.300 -0.244 0.000 0.858 822 R HN 0.544 nan 8.270 nan 0.000 0.439 823 A N -0.169 122.563 122.820 -0.147 0.000 1.898 823 A HA -0.121 4.200 4.320 0.001 0.000 0.214 823 A C 1.926 179.428 177.584 -0.136 0.000 1.183 823 A CA 0.719 52.697 52.037 -0.098 0.000 0.622 823 A CB -0.533 18.471 19.000 0.006 0.000 0.824 823 A HN 0.335 nan 8.150 nan 0.000 0.444 824 F N -0.130 119.541 119.950 -0.466 0.000 2.102 824 F HA -0.156 4.371 4.527 0.001 0.000 0.298 824 F C 1.901 177.564 175.800 -0.229 0.000 1.105 824 F CA 1.819 59.565 58.000 -0.425 0.000 1.239 824 F CB -0.085 38.478 39.000 -0.728 0.000 0.991 824 F HN 0.219 nan 8.300 nan 0.000 0.474 825 L N -0.256 120.972 121.223 0.008 0.000 2.217 825 L HA -0.107 4.234 4.340 0.001 0.000 0.211 825 L C 2.096 178.954 176.870 -0.019 0.000 1.107 825 L CA 1.437 56.301 54.840 0.040 0.000 0.783 825 L CB -0.546 41.543 42.059 0.049 0.000 0.919 825 L HN 0.183 nan 8.230 nan 0.000 0.442 826 M N -1.729 117.835 119.600 -0.059 0.000 2.175 826 M HA -0.209 4.271 4.480 0.001 0.000 0.264 826 M C 2.210 178.450 176.300 -0.100 0.000 1.063 826 M CA 1.446 56.705 55.300 -0.068 0.000 1.119 826 M CB -0.148 32.413 32.600 -0.064 0.000 1.377 826 M HN 0.233 nan 8.290 nan 0.000 0.415 827 Q N -0.414 119.293 119.800 -0.155 0.000 2.020 827 Q HA -0.146 4.194 4.340 0.001 0.000 0.198 827 Q C 1.998 177.871 176.000 -0.210 0.000 0.974 827 Q CA 1.585 57.270 55.803 -0.195 0.000 0.829 827 Q CB -0.354 28.229 28.738 -0.259 0.000 0.894 827 Q HN 0.516 nan 8.270 nan 0.000 0.433 828 H N -1.107 117.725 119.070 -0.396 0.000 2.290 828 H HA 0.028 4.584 4.556 0.001 0.000 0.298 828 H C -0.450 174.784 175.328 -0.155 0.000 1.087 828 H CA 1.367 57.219 56.048 -0.327 0.000 1.291 828 H CB 0.273 29.804 29.762 -0.384 0.000 1.369 828 H HN 0.208 nan 8.280 nan 0.000 0.492 829 A N 0.806 123.550 122.820 -0.126 0.000 2.893 829 A HA 0.324 4.644 4.320 0.001 0.000 0.333 829 A C -1.990 175.551 177.584 -0.071 0.000 1.152 829 A CA -1.271 50.686 52.037 -0.133 0.000 0.782 829 A CB 0.764 19.740 19.000 -0.040 0.000 1.108 829 A HN 0.204 nan 8.150 nan 0.000 0.469 830 P HA -0.187 nan 4.420 nan 0.000 0.216 830 P C 1.579 178.859 177.300 -0.034 0.000 1.150 830 P CA 2.105 65.170 63.100 -0.057 0.000 0.843 830 P CB 0.324 31.988 31.700 -0.061 0.000 0.787 831 A N -1.300 121.501 122.820 -0.032 0.000 2.206 831 A HA -0.058 4.263 4.320 0.001 0.000 0.211 831 A C 1.326 178.913 177.584 0.006 0.000 1.158 831 A CA 0.256 52.285 52.037 -0.014 0.000 0.761 831 A CB -1.094 17.896 19.000 -0.016 0.000 0.801 831 A HN 0.106 nan 8.150 nan 0.000 0.473 832 N N 1.837 120.545 118.700 0.013 0.000 2.466 832 N HA 0.027 4.767 4.740 0.001 0.000 0.263 832 N C -0.173 175.379 175.510 0.070 0.000 1.178 832 N CA 0.207 53.287 53.050 0.050 0.000 0.983 832 N CB 0.474 38.994 38.487 0.055 0.000 1.331 832 N HN 0.405 nan 8.380 nan 0.000 0.500 833 D N 1.896 122.336 120.400 0.068 0.000 2.371 833 D HA -0.164 4.476 4.640 0.001 0.000 0.234 833 D C 1.308 177.663 176.300 0.092 0.000 1.049 833 D CA 0.277 54.310 54.000 0.054 0.000 0.907 833 D CB -0.507 40.305 40.800 0.020 0.000 0.891 833 D HN 0.583 nan 8.370 nan 0.000 0.531 834 Y N 0.741 121.047 120.300 0.010 0.000 2.114 834 Y HA -0.164 4.387 4.550 0.001 0.000 0.284 834 Y C 1.775 177.693 175.900 0.030 0.000 1.143 834 Y CA 1.188 59.301 58.100 0.022 0.000 1.135 834 Y CB -0.023 38.455 38.460 0.030 0.000 0.980 834 Y HN -0.068 nan 8.280 nan 0.000 0.499 835 L N -0.378 121.058 121.223 0.354 0.000 2.131 835 L HA -0.178 4.162 4.340 0.001 0.000 0.210 835 L C 2.446 179.384 176.870 0.113 0.000 1.092 835 L CA 1.604 56.600 54.840 0.261 0.000 0.759 835 L CB -1.160 40.996 42.059 0.161 0.000 0.903 835 L HN 0.380 nan 8.230 nan 0.000 0.435 836 V N -4.445 115.495 119.914 0.043 0.000 3.129 836 V HA 0.002 4.123 4.120 0.001 0.000 0.259 836 V C 1.815 177.885 176.094 -0.041 0.000 1.116 836 V CA 1.556 63.841 62.300 -0.025 0.000 1.127 836 V CB -0.826 30.977 31.823 -0.034 0.000 0.742 836 V HN 0.587 nan 8.190 nan 0.000 0.474 837 T N -3.794 110.732 114.554 -0.047 0.000 2.954 837 T HA 0.266 4.616 4.350 0.001 0.000 0.252 837 T C 0.887 175.490 174.700 -0.160 0.000 0.983 837 T CA 0.524 62.569 62.100 -0.091 0.000 0.941 837 T CB -0.107 68.725 68.868 -0.061 0.000 1.141 837 T HN 0.403 nan 8.240 nan 0.000 0.500 838 S N 1.866 117.464 115.700 -0.170 0.000 2.585 838 S HA 0.280 4.751 4.470 0.001 0.000 0.273 838 S C -0.458 174.023 174.600 -0.199 0.000 1.339 838 S CA -0.473 57.605 58.200 -0.204 0.000 1.028 838 S CB 0.091 63.074 63.200 -0.361 0.000 0.906 838 S HN 0.432 nan 8.310 nan 0.000 0.528 839 H N 1.693 120.754 119.070 -0.016 0.000 2.640 839 H HA 0.413 4.970 4.556 0.001 0.000 0.297 839 H C -0.304 175.050 175.328 0.043 0.000 1.073 839 H CA -0.077 55.986 56.048 0.025 0.000 1.305 839 H CB 0.325 30.093 29.762 0.009 0.000 1.404 839 H HN 0.386 nan 8.280 nan 0.000 0.459 840 I N 2.287 122.928 120.570 0.119 0.000 2.693 840 I HA 0.187 4.358 4.170 0.001 0.000 0.303 840 I C 0.294 176.486 176.117 0.124 0.000 1.025 840 I CA -0.735 60.634 61.300 0.115 0.000 1.086 840 I CB 2.519 40.564 38.000 0.076 0.000 1.268 840 I HN 0.506 nan 8.210 nan 0.000 0.440 841 H N 5.393 124.479 119.070 0.026 0.000 2.481 841 H HA 0.450 5.006 4.556 0.001 0.000 0.333 841 H C -1.683 173.658 175.328 0.022 0.000 1.066 841 H CA -0.907 55.153 56.048 0.021 0.000 1.209 841 H CB 2.074 31.859 29.762 0.037 0.000 1.445 841 H HN 0.373 nan 8.280 nan 0.000 0.488 842 L N 6.813 127.885 121.223 -0.253 0.000 2.305 842 L HA 0.231 4.571 4.340 0.001 0.000 0.284 842 L C -1.164 175.493 176.870 -0.355 0.000 1.013 842 L CA -0.473 54.226 54.840 -0.234 0.000 0.819 842 L CB 1.022 42.985 42.059 -0.161 0.000 1.227 842 L HN 0.696 nan 8.230 nan 0.000 0.417 843 H N 5.503 124.342 119.070 -0.384 0.000 2.551 843 H HA 0.517 5.073 4.556 0.001 0.000 0.321 843 H C -1.648 173.612 175.328 -0.113 0.000 1.028 843 H CA -0.680 55.205 56.048 -0.272 0.000 1.215 843 H CB 1.580 31.210 29.762 -0.219 0.000 1.414 843 H HN 0.494 nan 8.280 nan 0.000 0.480 844 V N 7.969 127.613 119.914 -0.450 0.000 2.334 844 V HA 0.223 4.344 4.120 0.001 0.000 0.281 844 V C -2.190 173.620 176.094 -0.473 0.000 1.016 844 V CA -1.811 60.284 62.300 -0.342 0.000 0.832 844 V CB 0.814 32.531 31.823 -0.177 0.000 0.999 844 V HN 0.739 nan 8.190 nan 0.000 0.439 845 P HA 0.142 nan 4.420 nan 0.000 0.267 845 P C 0.185 177.416 177.300 -0.115 0.000 1.205 845 P CA -0.031 62.933 63.100 -0.227 0.000 0.765 845 P CB 0.535 32.232 31.700 -0.006 0.000 0.828 846 E N 1.042 121.200 120.200 -0.071 0.000 2.442 846 E HA 0.243 4.593 4.350 0.001 0.000 0.260 846 E C 1.128 177.718 176.600 -0.017 0.000 1.148 846 E CA 0.900 57.277 56.400 -0.039 0.000 0.976 846 E CB 0.031 29.721 29.700 -0.016 0.000 0.967 846 E HN 0.767 nan 8.360 nan 0.000 0.454 847 G N 0.247 109.036 108.800 -0.018 0.000 3.345 847 G HA2 -0.098 3.863 3.960 0.001 0.000 0.199 847 G HA3 -0.098 3.863 3.960 0.001 0.000 0.199 847 G C 0.072 174.964 174.900 -0.013 0.000 1.057 847 G CA -0.123 44.973 45.100 -0.006 0.000 0.865 847 G HN 0.753 nan 8.290 nan 0.000 0.449 848 A N 1.425 124.234 122.820 -0.018 0.000 2.386 848 A HA 0.659 4.979 4.320 0.001 0.000 0.248 848 A C 1.153 178.694 177.584 -0.072 0.000 1.082 848 A CA 1.098 53.126 52.037 -0.016 0.000 0.789 848 A CB -0.019 18.981 19.000 -0.000 0.000 1.025 848 A HN 1.702 nan 8.150 nan 0.000 0.490 849 T N 0.070 114.537 114.554 -0.145 0.000 2.734 849 T HA 0.254 4.605 4.350 0.001 0.000 0.314 849 T C -1.578 173.037 174.700 -0.141 0.000 1.057 849 T CA -0.481 61.497 62.100 -0.203 0.000 1.047 849 T CB -0.100 68.529 68.868 -0.399 0.000 0.991 849 T HN 0.384 nan 8.240 nan 0.000 0.540 850 P HA -0.103 nan 4.420 nan 0.000 0.213 850 P C 1.584 178.832 177.300 -0.088 0.000 1.176 850 P CA 1.221 64.266 63.100 -0.091 0.000 0.919 850 P CB -0.037 31.613 31.700 -0.083 0.000 0.791 851 K N -0.324 120.004 120.400 -0.121 0.000 2.152 851 K HA -0.195 4.126 4.320 0.001 0.000 0.206 851 K C 1.794 178.371 176.600 -0.037 0.000 1.048 851 K CA 1.812 58.047 56.287 -0.087 0.000 0.933 851 K CB -0.993 31.438 32.500 -0.114 0.000 0.721 851 K HN 0.018 nan 8.250 nan 0.000 0.447 852 D N -1.302 119.061 120.400 -0.061 0.000 2.183 852 D HA -0.040 4.600 4.640 0.001 0.000 0.203 852 D C 1.758 178.091 176.300 0.055 0.000 0.969 852 D CA 1.314 55.363 54.000 0.081 0.000 0.842 852 D CB -0.308 40.577 40.800 0.142 0.000 0.957 852 D HN 0.310 nan 8.370 nan 0.000 0.484 853 G N 0.468 109.271 108.800 0.004 0.000 2.448 853 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 853 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 853 G C -0.669 174.232 174.900 0.002 0.000 1.127 853 G CA 0.335 45.434 45.100 -0.002 0.000 0.766 853 G HN 0.359 nan 8.290 nan 0.000 0.552 854 P HA -0.059 nan 4.420 nan 0.000 0.225 854 P C 2.168 179.475 177.300 0.011 0.000 1.148 854 P CA 1.504 64.607 63.100 0.006 0.000 0.779 854 P CB 0.011 31.716 31.700 0.009 0.000 0.780 855 S N -0.355 115.362 115.700 0.030 0.000 2.465 855 S HA -0.152 4.319 4.470 0.001 0.000 0.241 855 S C 1.860 176.467 174.600 0.012 0.000 1.000 855 S CA 1.098 59.318 58.200 0.032 0.000 0.964 855 S CB -1.142 62.097 63.200 0.065 0.000 0.763 855 S HN 0.117 nan 8.310 nan 0.000 0.512 856 A N 1.049 123.870 122.820 0.002 0.000 2.206 856 A HA 0.400 4.721 4.320 0.001 0.000 0.211 856 A C 2.213 179.786 177.584 -0.019 0.000 1.158 856 A CA 0.841 52.870 52.037 -0.014 0.000 0.761 856 A CB -1.489 17.498 19.000 -0.023 0.000 0.801 856 A HN 0.653 nan 8.150 nan 0.000 0.473 857 G N 0.375 109.164 108.800 -0.017 0.000 2.513 857 G HA2 -0.429 3.531 3.960 0.001 0.000 0.219 857 G HA3 -0.429 3.531 3.960 0.001 0.000 0.219 857 G C 1.784 176.658 174.900 -0.044 0.000 1.160 857 G CA 1.694 46.777 45.100 -0.028 0.000 0.767 857 G HN 1.017 nan 8.290 nan 0.000 0.571 858 C N -0.411 118.873 119.300 -0.026 0.000 2.464 858 C HA 0.144 4.605 4.460 0.001 0.000 0.278 858 C C 2.917 177.926 174.990 0.032 0.000 1.375 858 C CA 1.411 60.431 59.018 0.004 0.000 1.761 858 C CB -1.002 26.791 27.740 0.089 0.000 1.944 858 C HN 0.314 nan 8.230 nan 0.000 0.509 859 T N 1.972 116.530 114.554 0.006 0.000 2.821 859 T HA 0.017 4.367 4.350 0.001 0.000 0.267 859 T C 1.671 176.369 174.700 -0.004 0.000 1.046 859 T CA 1.686 63.785 62.100 -0.003 0.000 1.139 859 T CB -0.344 68.505 68.868 -0.031 0.000 0.871 859 T HN 0.594 nan 8.240 nan 0.000 0.454 860 I N 1.093 121.651 120.570 -0.020 0.000 2.202 860 I HA -0.137 4.033 4.170 0.001 0.000 0.242 860 I C 2.501 178.605 176.117 -0.023 0.000 1.091 860 I CA 0.784 62.072 61.300 -0.020 0.000 1.368 860 I CB -0.574 37.411 38.000 -0.025 0.000 1.058 860 I HN 0.049 nan 8.210 nan 0.000 0.410 861 V N 0.713 120.576 119.914 -0.086 0.000 2.380 861 V HA -0.331 3.790 4.120 0.001 0.000 0.251 861 V C 2.431 178.483 176.094 -0.070 0.000 1.063 861 V CA 2.598 64.780 62.300 -0.197 0.000 1.055 861 V CB -1.226 30.211 31.823 -0.643 0.000 0.657 861 V HN 0.517 nan 8.190 nan 0.000 0.455 862 T N -0.045 114.534 114.554 0.041 0.000 2.770 862 T HA 0.005 4.356 4.350 0.001 0.000 0.258 862 T C 2.142 176.956 174.700 0.191 0.000 1.039 862 T CA 1.238 63.465 62.100 0.211 0.000 1.143 862 T CB -0.537 68.422 68.868 0.151 0.000 0.866 862 T HN 0.549 nan 8.240 nan 0.000 0.428 863 A N 1.976 124.855 122.820 0.097 0.000 1.882 863 A HA -0.204 4.116 4.320 0.001 0.000 0.220 863 A C 2.315 179.950 177.584 0.086 0.000 1.253 863 A CA 2.014 54.102 52.037 0.085 0.000 0.664 863 A CB -1.310 17.718 19.000 0.046 0.000 0.838 863 A HN 0.484 nan 8.150 nan 0.000 0.460 864 L N -0.987 120.273 121.223 0.062 0.000 2.046 864 L HA -0.185 4.155 4.340 0.001 0.000 0.208 864 L C 2.648 179.534 176.870 0.027 0.000 1.077 864 L CA 1.256 56.126 54.840 0.050 0.000 0.747 864 L CB -0.545 41.559 42.059 0.075 0.000 0.896 864 L HN 0.408 nan 8.230 nan 0.000 0.432 865 L N -1.038 120.226 121.223 0.070 0.000 2.093 865 L HA -0.183 4.158 4.340 0.001 0.000 0.208 865 L C 2.873 179.700 176.870 -0.072 0.000 1.085 865 L CA 1.206 56.065 54.840 0.031 0.000 0.755 865 L CB -0.561 41.587 42.059 0.149 0.000 0.904 865 L HN 0.304 nan 8.230 nan 0.000 0.435 866 S N 0.605 116.363 115.700 0.096 0.000 2.343 866 S HA -0.228 4.242 4.470 0.001 0.000 0.219 866 S C 2.021 176.585 174.600 -0.061 0.000 1.033 866 S CA 1.478 59.732 58.200 0.090 0.000 1.014 866 S CB -0.351 63.045 63.200 0.327 0.000 0.915 866 S HN 0.267 nan 8.310 nan 0.000 0.435 867 L N 2.230 123.416 121.223 -0.062 0.000 1.990 867 L HA -0.036 4.304 4.340 0.001 0.000 0.213 867 L C 2.650 179.235 176.870 -0.476 0.000 1.072 867 L CA 2.416 57.160 54.840 -0.160 0.000 0.755 867 L CB -1.589 40.424 42.059 -0.077 0.000 0.889 867 L HN 0.417 nan 8.230 nan 0.000 0.432 868 A N -0.747 121.730 122.820 -0.572 0.000 1.883 868 A HA -0.258 4.063 4.320 0.001 0.000 0.217 868 A C 2.213 179.480 177.584 -0.528 0.000 1.186 868 A CA 2.373 53.886 52.037 -0.874 0.000 0.624 868 A CB -0.603 18.200 19.000 -0.329 0.000 0.822 868 A HN 0.581 nan 8.150 nan 0.000 0.444 869 M N -1.289 118.137 119.600 -0.290 0.000 2.562 869 M HA 0.142 4.622 4.480 0.001 0.000 0.257 869 M C 1.298 177.519 176.300 -0.131 0.000 1.099 869 M CA 0.749 55.944 55.300 -0.175 0.000 1.099 869 M CB -0.113 32.364 32.600 -0.205 0.000 1.427 869 M HN 0.649 nan 8.290 nan 0.000 0.489 870 G N 2.459 111.170 108.800 -0.149 0.000 2.246 870 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 870 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 870 G C -0.086 174.798 174.900 -0.025 0.000 1.055 870 G CA 0.054 45.117 45.100 -0.062 0.000 0.851 870 G HN 0.494 nan 8.290 nan 0.000 0.500 871 R N 0.234 120.718 120.500 -0.026 0.000 2.510 871 R HA 0.398 4.739 4.340 0.001 0.000 0.294 871 R C -2.817 173.559 176.300 0.127 0.000 1.056 871 R CA -1.802 54.309 56.100 0.019 0.000 0.918 871 R CB 2.548 32.819 30.300 -0.048 0.000 1.187 871 R HN 0.126 nan 8.270 nan 0.000 0.437 872 P HA 0.033 nan 4.420 nan 0.000 0.272 872 P C -0.082 177.329 177.300 0.185 0.000 1.223 872 P CA -0.272 62.913 63.100 0.141 0.000 0.784 872 P CB 0.918 32.662 31.700 0.073 0.000 0.923 873 V N 3.236 123.197 119.914 0.078 0.000 2.775 873 V HA 0.089 4.210 4.120 0.001 0.000 0.299 873 V C 1.444 177.469 176.094 -0.116 0.000 1.062 873 V CA -0.465 61.733 62.300 -0.170 0.000 1.063 873 V CB -0.157 31.493 31.823 -0.288 0.000 0.994 873 V HN 0.661 nan 8.190 nan 0.000 0.483 874 R N 3.670 124.066 120.500 -0.173 0.000 2.538 874 R HA -0.021 4.319 4.340 0.001 0.000 0.273 874 R C 0.101 176.346 176.300 -0.091 0.000 0.967 874 R CA 0.185 56.215 56.100 -0.117 0.000 1.101 874 R CB 0.118 30.329 30.300 -0.148 0.000 0.908 874 R HN 0.698 nan 8.270 nan 0.000 0.411 875 Q N 1.770 121.541 119.800 -0.047 0.000 2.479 875 Q HA -0.133 4.207 4.340 0.001 0.000 0.267 875 Q C -0.072 175.902 176.000 -0.043 0.000 1.071 875 Q CA 0.692 56.480 55.803 -0.026 0.000 0.935 875 Q CB 0.275 29.008 28.738 -0.008 0.000 1.295 875 Q HN 0.829 nan 8.270 nan 0.000 0.476 876 N N 0.481 119.164 118.700 -0.028 0.000 2.681 876 N HA -0.206 4.534 4.740 0.001 0.000 0.259 876 N C -2.208 173.261 175.510 -0.068 0.000 1.066 876 N CA 0.352 53.381 53.050 -0.036 0.000 0.717 876 N CB -0.907 37.564 38.487 -0.028 0.000 0.885 876 N HN 0.392 nan 8.380 nan 0.000 0.547 877 L N 0.338 121.507 121.223 -0.090 0.000 2.543 877 L HA 0.888 5.229 4.340 0.001 0.000 0.265 877 L C -0.978 175.806 176.870 -0.144 0.000 0.945 877 L CA -0.113 54.649 54.840 -0.129 0.000 0.869 877 L CB 1.698 43.653 42.059 -0.174 0.000 1.294 877 L HN 0.335 nan 8.230 nan 0.000 0.405 878 A N 5.856 128.589 122.820 -0.145 0.000 2.384 878 A HA 1.011 5.331 4.320 0.001 0.000 0.312 878 A C -0.928 176.568 177.584 -0.146 0.000 1.113 878 A CA -0.443 51.500 52.037 -0.157 0.000 0.779 878 A CB 1.806 20.719 19.000 -0.146 0.000 1.307 878 A HN 1.003 nan 8.150 nan 0.000 0.436 879 M N 0.044 119.564 119.600 -0.133 0.000 2.465 879 M HA 0.759 5.239 4.480 0.001 0.000 0.284 879 M C -1.273 174.981 176.300 -0.076 0.000 1.212 879 M CA -0.242 54.993 55.300 -0.108 0.000 0.910 879 M CB 2.100 34.640 32.600 -0.100 0.000 1.725 879 M HN 0.617 nan 8.290 nan 0.000 0.477 880 T N 0.991 115.509 114.554 -0.059 0.000 2.971 880 T HA 0.871 5.221 4.350 0.001 0.000 0.304 880 T C -0.970 173.722 174.700 -0.014 0.000 1.038 880 T CA 0.149 62.232 62.100 -0.029 0.000 1.007 880 T CB 1.690 70.546 68.868 -0.020 0.000 1.055 880 T HN 1.315 nan 8.240 nan 0.000 0.451 881 G N 3.106 111.906 108.800 0.000 0.000 2.387 881 G HA2 0.370 4.330 3.960 0.001 0.000 0.309 881 G HA3 0.370 4.330 3.960 0.001 0.000 0.309 881 G C -1.444 173.457 174.900 0.002 0.000 1.641 881 G CA -0.781 44.323 45.100 0.006 0.000 0.904 881 G HN 0.767 nan 8.290 nan 0.000 0.661 882 E N 0.717 120.918 120.200 0.002 0.000 2.290 882 E HA 0.425 4.776 4.350 0.001 0.000 0.277 882 E C -0.275 176.299 176.600 -0.043 0.000 1.035 882 E CA -0.401 55.992 56.400 -0.012 0.000 0.873 882 E CB 1.612 31.312 29.700 0.001 0.000 1.029 882 E HN 0.495 nan 8.360 nan 0.000 0.419 883 V N 4.843 124.715 119.914 -0.071 0.000 2.459 883 V HA 0.354 4.474 4.120 0.001 0.000 0.295 883 V C -0.088 175.918 176.094 -0.148 0.000 1.029 883 V CA -0.234 61.979 62.300 -0.145 0.000 0.874 883 V CB 1.617 33.316 31.823 -0.207 0.000 0.985 883 V HN 0.873 nan 8.190 nan 0.000 0.438 884 S N 6.603 122.190 115.700 -0.189 0.000 2.617 884 S HA 0.224 4.695 4.470 0.001 0.000 0.259 884 S C 1.149 175.631 174.600 -0.197 0.000 1.301 884 S CA -0.148 57.963 58.200 -0.149 0.000 0.984 884 S CB 0.919 64.051 63.200 -0.113 0.000 0.954 884 S HN 0.849 nan 8.310 nan 0.000 0.572 885 L N 0.922 122.094 121.223 -0.086 0.000 2.093 885 L HA -0.044 4.297 4.340 0.001 0.000 0.208 885 L C 2.309 179.192 176.870 0.023 0.000 1.085 885 L CA 2.063 56.902 54.840 -0.003 0.000 0.755 885 L CB -1.115 40.963 42.059 0.030 0.000 0.904 885 L HN 1.056 nan 8.230 nan 0.000 0.435 886 T N -4.242 110.292 114.554 -0.034 0.000 3.144 886 T HA 0.274 4.624 4.350 0.001 0.000 0.249 886 T C 1.189 175.787 174.700 -0.171 0.000 1.089 886 T CA 0.393 62.519 62.100 0.042 0.000 0.989 886 T CB 0.429 69.357 68.868 0.099 0.000 0.992 886 T HN 0.491 nan 8.240 nan 0.000 0.540 887 G N 1.043 109.370 108.800 -0.789 0.000 2.159 887 G HA2 -0.208 3.752 3.960 0.001 0.000 0.227 887 G HA3 -0.208 3.752 3.960 0.001 0.000 0.227 887 G C 0.058 174.317 174.900 -1.068 0.000 0.986 887 G CA -0.317 43.863 45.100 -1.533 0.000 0.651 887 G HN 0.558 nan 8.290 nan 0.000 0.523 888 K N 0.409 120.540 120.400 -0.449 0.000 2.382 888 K HA 0.451 4.771 4.320 0.001 0.000 0.275 888 K C 0.418 176.905 176.600 -0.188 0.000 1.009 888 K CA -0.124 56.048 56.287 -0.191 0.000 0.970 888 K CB 0.398 32.878 32.500 -0.033 0.000 0.934 888 K HN 0.334 nan 8.250 nan 0.000 0.479 889 I N 4.954 125.468 120.570 -0.093 0.000 2.339 889 I HA 0.146 4.316 4.170 0.001 0.000 0.290 889 I C -0.477 175.633 176.117 -0.011 0.000 0.994 889 I CA -0.793 60.476 61.300 -0.051 0.000 1.191 889 I CB 0.981 38.972 38.000 -0.015 0.000 1.343 889 I HN 0.202 nan 8.210 nan 0.000 0.458 890 L N 8.931 130.147 121.223 -0.011 0.000 2.334 890 L HA 0.618 4.959 4.340 0.001 0.000 0.272 890 L C -2.136 174.747 176.870 0.022 0.000 1.020 890 L CA -1.946 52.899 54.840 0.008 0.000 0.812 890 L CB 0.843 42.903 42.059 0.002 0.000 1.264 890 L HN 0.322 nan 8.230 nan 0.000 0.439 891 P HA 0.194 nan 4.420 nan 0.000 0.269 891 P C -0.948 176.377 177.300 0.043 0.000 1.215 891 P CA -0.039 63.084 63.100 0.039 0.000 0.780 891 P CB 0.882 32.604 31.700 0.037 0.000 0.898 892 V N -1.505 118.436 119.914 0.045 0.000 3.158 892 V HA 0.919 5.039 4.120 0.001 0.000 0.311 892 V C 0.159 176.281 176.094 0.047 0.000 1.181 892 V CA -0.897 61.441 62.300 0.062 0.000 1.054 892 V CB 1.364 33.224 31.823 0.062 0.000 1.085 892 V HN 0.681 nan 8.190 nan 0.000 0.446 893 G N -0.843 108.019 108.800 0.103 0.000 2.522 893 G HA2 0.581 4.542 3.960 0.001 0.000 0.304 893 G HA3 0.581 4.542 3.960 0.001 0.000 0.304 893 G C 0.736 175.341 174.900 -0.491 0.000 1.210 893 G CA -0.311 44.777 45.100 -0.019 0.000 0.960 893 G HN 2.469 nan 8.290 nan 0.000 0.497 894 G N -0.722 107.345 108.800 -1.221 0.000 2.351 894 G HA2 -0.187 3.773 3.960 0.001 0.000 0.297 894 G HA3 -0.187 3.773 3.960 0.001 0.000 0.297 894 G C 0.689 175.206 174.900 -0.639 0.000 1.054 894 G CA 0.159 44.351 45.100 -1.514 0.000 1.123 894 G HN 0.440 nan 8.290 nan 0.000 0.512 895 I N -0.021 120.317 120.570 -0.387 0.000 2.703 895 I HA 0.029 4.200 4.170 0.001 0.000 0.259 895 I C 2.492 178.515 176.117 -0.157 0.000 1.151 895 I CA 1.652 62.847 61.300 -0.174 0.000 1.470 895 I CB -0.528 37.432 38.000 -0.066 0.000 1.112 895 I HN 0.545 nan 8.210 nan 0.000 0.437 896 K N 1.463 121.737 120.400 -0.210 0.000 2.025 896 K HA -0.202 4.118 4.320 0.001 0.000 0.207 896 K C 1.888 178.393 176.600 -0.158 0.000 1.049 896 K CA 1.566 57.748 56.287 -0.175 0.000 0.933 896 K CB 0.165 32.568 32.500 -0.161 0.000 0.714 896 K HN 0.023 nan 8.250 nan 0.000 0.438 897 E N 0.759 120.828 120.200 -0.219 0.000 2.077 897 E HA -0.151 4.199 4.350 0.001 0.000 0.193 897 E C 1.772 178.319 176.600 -0.090 0.000 0.989 897 E CA 1.572 57.882 56.400 -0.150 0.000 0.800 897 E CB 0.090 29.669 29.700 -0.202 0.000 0.746 897 E HN 0.298 nan 8.360 nan 0.000 0.452 898 K N -0.603 119.730 120.400 -0.111 0.000 2.186 898 K HA 0.053 4.374 4.320 0.001 0.000 0.202 898 K C 2.096 178.673 176.600 -0.038 0.000 1.052 898 K CA 1.267 57.519 56.287 -0.058 0.000 0.965 898 K CB 0.090 32.555 32.500 -0.058 0.000 0.746 898 K HN 0.034 nan 8.250 nan 0.000 0.457 899 T N 1.830 116.363 114.554 -0.036 0.000 2.737 899 T HA -0.041 4.309 4.350 0.001 0.000 0.265 899 T C 1.879 176.561 174.700 -0.030 0.000 1.038 899 T CA 0.920 63.016 62.100 -0.006 0.000 1.144 899 T CB -0.154 68.698 68.868 -0.027 0.000 0.866 899 T HN 0.094 nan 8.240 nan 0.000 0.434 900 I N 1.343 121.885 120.570 -0.047 0.000 2.248 900 I HA -0.238 3.933 4.170 0.001 0.000 0.248 900 I C 2.787 178.896 176.117 -0.013 0.000 1.107 900 I CA 1.182 62.465 61.300 -0.027 0.000 1.373 900 I CB -0.360 37.626 38.000 -0.024 0.000 1.055 900 I HN 0.227 nan 8.210 nan 0.000 0.418 901 A N 0.327 123.137 122.820 -0.016 0.000 1.898 901 A HA 0.022 4.342 4.320 0.001 0.000 0.214 901 A C 2.528 180.102 177.584 -0.016 0.000 1.183 901 A CA 1.263 53.295 52.037 -0.008 0.000 0.622 901 A CB -0.640 18.357 19.000 -0.005 0.000 0.824 901 A HN 0.390 nan 8.150 nan 0.000 0.444 902 A N -0.226 122.579 122.820 -0.026 0.000 1.933 902 A HA -0.151 4.169 4.320 0.001 0.000 0.218 902 A C 2.152 179.723 177.584 -0.023 0.000 1.175 902 A CA 1.847 53.864 52.037 -0.033 0.000 0.628 902 A CB -0.402 18.575 19.000 -0.039 0.000 0.814 902 A HN 0.443 nan 8.150 nan 0.000 0.444 903 K N -0.407 119.982 120.400 -0.019 0.000 2.057 903 K HA -0.111 4.209 4.320 0.001 0.000 0.206 903 K C 2.291 178.885 176.600 -0.010 0.000 1.050 903 K CA 1.210 57.484 56.287 -0.021 0.000 0.935 903 K CB -0.155 32.327 32.500 -0.030 0.000 0.715 903 K HN 0.461 nan 8.250 nan 0.000 0.439 904 R N -0.151 120.351 120.500 0.002 0.000 2.091 904 R HA -0.107 4.234 4.340 0.001 0.000 0.238 904 R C 2.209 178.516 176.300 0.012 0.000 1.136 904 R CA 1.446 57.554 56.100 0.014 0.000 0.959 904 R CB -0.276 30.035 30.300 0.020 0.000 0.856 904 R HN 0.159 nan 8.270 nan 0.000 0.437 905 A N -0.472 122.353 122.820 0.007 0.000 2.119 905 A HA 0.160 4.480 4.320 0.001 0.000 0.216 905 A C 1.538 179.128 177.584 0.011 0.000 1.152 905 A CA 1.145 53.190 52.037 0.013 0.000 0.708 905 A CB -0.008 18.997 19.000 0.008 0.000 0.805 905 A HN 0.503 nan 8.150 nan 0.000 0.460 906 G N -2.199 106.600 108.800 -0.001 0.000 2.192 906 G HA2 -0.142 3.819 3.960 0.001 0.000 0.193 906 G HA3 -0.142 3.819 3.960 0.001 0.000 0.193 906 G C 0.077 174.970 174.900 -0.012 0.000 0.999 906 G CA -0.108 44.989 45.100 -0.004 0.000 0.659 906 G HN 0.797 nan 8.290 nan 0.000 0.503 907 V N 1.225 121.126 119.914 -0.020 0.000 2.555 907 V HA 0.579 4.699 4.120 0.001 0.000 0.286 907 V C 1.367 177.442 176.094 -0.031 0.000 1.044 907 V CA 1.124 63.406 62.300 -0.031 0.000 1.026 907 V CB 1.355 33.149 31.823 -0.048 0.000 0.981 907 V HN 0.354 nan 8.190 nan 0.000 0.480 908 T N 2.483 117.019 114.554 -0.030 0.000 3.044 908 T HA 0.083 4.433 4.350 0.001 0.000 0.260 908 T C 0.320 175.001 174.700 -0.031 0.000 1.019 908 T CA 0.099 62.182 62.100 -0.028 0.000 0.921 908 T CB -0.081 68.773 68.868 -0.024 0.000 1.053 908 T HN 0.692 nan 8.240 nan 0.000 0.533 909 C N 3.942 123.219 119.300 -0.039 0.000 2.301 909 C HA 0.702 5.162 4.460 0.001 0.000 0.313 909 C C 0.023 174.968 174.990 -0.074 0.000 1.121 909 C CA -1.563 57.432 59.018 -0.038 0.000 1.507 909 C CB -1.732 25.987 27.740 -0.036 0.000 1.975 909 C HN 0.632 nan 8.230 nan 0.000 0.425 910 I N 3.572 124.083 120.570 -0.098 0.000 2.437 910 I HA 0.781 4.951 4.170 0.001 0.000 0.298 910 I C -0.621 175.375 176.117 -0.201 0.000 0.984 910 I CA -0.439 60.770 61.300 -0.152 0.000 1.214 910 I CB 1.481 39.387 38.000 -0.156 0.000 1.365 910 I HN 0.137 nan 8.210 nan 0.000 0.469 911 V N 6.897 126.691 119.914 -0.201 0.000 2.370 911 V HA 0.500 4.620 4.120 0.001 0.000 0.283 911 V C 0.105 176.077 176.094 -0.203 0.000 1.023 911 V CA -0.364 61.806 62.300 -0.215 0.000 0.857 911 V CB 1.281 32.988 31.823 -0.193 0.000 0.985 911 V HN 0.581 nan 8.190 nan 0.000 0.443 912 L N 6.026 127.091 121.223 -0.263 0.000 2.354 912 L HA 0.577 4.917 4.340 0.001 0.000 0.264 912 L C -2.590 174.282 176.870 0.003 0.000 1.008 912 L CA -2.260 52.492 54.840 -0.146 0.000 0.819 912 L CB 2.894 44.841 42.059 -0.187 0.000 1.339 912 L HN 0.352 nan 8.230 nan 0.000 0.420 913 P HA -0.041 nan 4.420 nan 0.000 0.262 913 P C 0.191 177.607 177.300 0.193 0.000 1.182 913 P CA 0.279 63.439 63.100 0.101 0.000 0.761 913 P CB 0.900 32.643 31.700 0.072 0.000 0.795 914 A N 4.399 127.320 122.820 0.168 0.000 1.927 914 A HA -0.275 4.045 4.320 0.001 0.000 0.220 914 A C 1.904 179.521 177.584 0.056 0.000 1.185 914 A CA 1.846 53.970 52.037 0.145 0.000 0.639 914 A CB -1.037 18.022 19.000 0.098 0.000 0.820 914 A HN 0.601 nan 8.150 nan 0.000 0.451 915 E N -0.630 119.602 120.200 0.054 0.000 2.347 915 E HA -0.095 4.256 4.350 0.001 0.000 0.196 915 E C 0.874 177.493 176.600 0.033 0.000 1.008 915 E CA 0.696 57.112 56.400 0.027 0.000 0.852 915 E CB -0.153 29.564 29.700 0.029 0.000 0.783 915 E HN 0.782 nan 8.360 nan 0.000 0.505 916 N N 0.482 119.225 118.700 0.071 0.000 2.434 916 N HA -0.042 4.699 4.740 0.001 0.000 0.196 916 N C 1.190 176.767 175.510 0.111 0.000 1.183 916 N CA 0.027 53.133 53.050 0.093 0.000 0.849 916 N CB 0.213 38.771 38.487 0.117 0.000 0.992 916 N HN 0.015 nan 8.380 nan 0.000 0.460 917 K N 1.620 121.993 120.400 -0.044 0.000 2.032 917 K HA -0.198 4.123 4.320 0.001 0.000 0.209 917 K C 1.883 178.462 176.600 -0.034 0.000 1.048 917 K CA 1.355 57.426 56.287 -0.358 0.000 0.927 917 K CB 0.088 32.271 32.500 -0.528 0.000 0.712 917 K HN 0.032 nan 8.250 nan 0.000 0.441 918 K N 0.334 120.739 120.400 0.008 0.000 2.097 918 K HA -0.147 4.174 4.320 0.001 0.000 0.206 918 K C 1.512 178.162 176.600 0.083 0.000 1.049 918 K CA 1.882 58.205 56.287 0.059 0.000 0.933 918 K CB 0.061 32.574 32.500 0.022 0.000 0.717 918 K HN 0.229 nan 8.250 nan 0.000 0.442 919 D N -0.157 120.285 120.400 0.069 0.000 2.178 919 D HA -0.178 4.462 4.640 0.001 0.000 0.201 919 D C 1.672 178.004 176.300 0.053 0.000 0.980 919 D CA 0.943 54.970 54.000 0.045 0.000 0.842 919 D CB -0.090 40.724 40.800 0.025 0.000 0.948 919 D HN 0.196 nan 8.370 nan 0.000 0.472 920 F N 0.546 120.461 119.950 -0.058 0.000 2.128 920 F HA -0.200 4.327 4.527 0.001 0.000 0.295 920 F C 1.887 177.532 175.800 -0.259 0.000 1.100 920 F CA 1.202 59.106 58.000 -0.159 0.000 1.260 920 F CB -0.260 38.659 39.000 -0.134 0.000 1.009 920 F HN -0.119 nan 8.300 nan 0.000 0.476 921 Y N -0.093 120.301 120.300 0.156 0.000 2.561 921 Y HA -0.064 4.486 4.550 0.001 0.000 0.291 921 Y C 1.847 177.730 175.900 -0.028 0.000 1.141 921 Y CA 0.739 58.867 58.100 0.048 0.000 1.303 921 Y CB -0.769 37.738 38.460 0.079 0.000 1.015 921 Y HN 0.019 nan 8.280 nan 0.000 0.547 922 D N 0.030 120.466 120.400 0.060 0.000 2.348 922 D HA -0.008 4.632 4.640 0.001 0.000 0.216 922 D C 0.300 176.565 176.300 -0.059 0.000 0.970 922 D CA 0.595 54.597 54.000 0.004 0.000 0.889 922 D CB -0.106 40.695 40.800 0.001 0.000 0.912 922 D HN 0.215 nan 8.370 nan 0.000 0.524 923 L N 0.224 121.358 121.223 -0.149 0.000 2.439 923 L HA 0.382 4.723 4.340 0.001 0.000 0.261 923 L C 0.796 177.589 176.870 -0.128 0.000 1.153 923 L CA -1.015 53.718 54.840 -0.178 0.000 0.808 923 L CB 0.598 42.465 42.059 -0.319 0.000 1.126 923 L HN -0.152 nan 8.230 nan 0.000 0.460 924 A N 1.080 123.853 122.820 -0.079 0.000 2.407 924 A HA 0.445 4.765 4.320 0.001 0.000 0.248 924 A C 1.214 178.794 177.584 -0.006 0.000 1.082 924 A CA 0.270 52.296 52.037 -0.018 0.000 0.785 924 A CB 0.563 19.573 19.000 0.017 0.000 1.020 924 A HN 0.953 nan 8.150 nan 0.000 0.489 925 A N 1.690 124.527 122.820 0.028 0.000 1.958 925 A HA -0.204 4.117 4.320 0.001 0.000 0.221 925 A C 1.803 179.408 177.584 0.036 0.000 1.178 925 A CA 2.185 54.242 52.037 0.033 0.000 0.642 925 A CB -0.821 18.211 19.000 0.052 0.000 0.816 925 A HN 1.220 nan 8.150 nan 0.000 0.453 926 F N 0.121 120.046 119.950 -0.041 0.000 2.250 926 F HA -0.128 4.399 4.527 0.001 0.000 0.301 926 F C 1.813 177.581 175.800 -0.053 0.000 1.077 926 F CA 1.621 59.599 58.000 -0.038 0.000 1.348 926 F CB -0.061 38.918 39.000 -0.033 0.000 1.040 926 F HN 0.219 nan 8.300 nan 0.000 0.509 927 I N -0.925 119.650 120.570 0.009 0.000 2.494 927 I HA -0.181 3.989 4.170 0.001 0.000 0.250 927 I C 2.371 178.385 176.117 -0.172 0.000 1.112 927 I CA 1.481 62.732 61.300 -0.083 0.000 1.438 927 I CB -0.689 37.259 38.000 -0.086 0.000 1.111 927 I HN 0.156 nan 8.210 nan 0.000 0.431 928 T N -2.242 112.199 114.554 -0.188 0.000 2.976 928 T HA 0.044 4.395 4.350 0.001 0.000 0.257 928 T C 0.851 175.531 174.700 -0.032 0.000 1.051 928 T CA -0.031 61.959 62.100 -0.184 0.000 1.141 928 T CB -0.452 68.244 68.868 -0.287 0.000 0.881 928 T HN 0.111 nan 8.240 nan 0.000 0.461 929 E N 1.194 121.367 120.200 -0.045 0.000 2.465 929 E HA 0.380 4.731 4.350 0.001 0.000 0.260 929 E C 1.220 177.790 176.600 -0.051 0.000 0.980 929 E CA 1.065 57.452 56.400 -0.022 0.000 0.927 929 E CB 0.034 29.711 29.700 -0.038 0.000 0.934 929 E HN 0.598 nan 8.360 nan 0.000 0.459 930 G N 2.940 111.732 108.800 -0.014 0.000 2.232 930 G HA2 -0.272 3.689 3.960 0.001 0.000 0.226 930 G HA3 -0.272 3.689 3.960 0.001 0.000 0.226 930 G C 0.106 174.998 174.900 -0.014 0.000 0.996 930 G CA -0.403 44.679 45.100 -0.030 0.000 0.626 930 G HN 0.460 nan 8.290 nan 0.000 0.509 931 L N 1.688 122.921 121.223 0.015 0.000 2.319 931 L HA 0.428 4.769 4.340 0.001 0.000 0.280 931 L C 0.694 177.569 176.870 0.009 0.000 1.099 931 L CA -0.407 54.451 54.840 0.030 0.000 0.828 931 L CB 1.272 43.404 42.059 0.121 0.000 1.150 931 L HN 0.371 nan 8.230 nan 0.000 0.442 932 E N 4.200 124.377 120.200 -0.038 0.000 2.152 932 E HA 0.264 4.614 4.350 0.001 0.000 0.285 932 E C -1.426 175.073 176.600 -0.169 0.000 1.043 932 E CA -0.383 55.957 56.400 -0.099 0.000 0.839 932 E CB 1.647 31.309 29.700 -0.063 0.000 1.069 932 E HN 0.336 nan 8.360 nan 0.000 0.399 933 V N 5.835 125.551 119.914 -0.330 0.000 2.588 933 V HA 0.358 4.478 4.120 0.001 0.000 0.304 933 V C -1.665 173.999 176.094 -0.717 0.000 1.042 933 V CA -0.577 61.374 62.300 -0.583 0.000 0.877 933 V CB 1.618 32.833 31.823 -1.014 0.000 0.996 933 V HN 0.789 nan 8.190 nan 0.000 0.425 934 H N 6.024 124.703 119.070 -0.651 0.000 2.469 934 H HA 0.620 5.176 4.556 0.001 0.000 0.342 934 H C -1.214 173.720 175.328 -0.657 0.000 1.115 934 H CA -0.280 55.479 56.048 -0.481 0.000 1.204 934 H CB 1.510 31.112 29.762 -0.266 0.000 1.492 934 H HN 0.598 nan 8.280 nan 0.000 0.499 935 F N 2.583 122.527 119.950 -0.011 0.000 2.402 935 F HA 0.368 4.895 4.527 0.001 0.000 0.355 935 F C -0.162 175.641 175.800 0.005 0.000 1.123 935 F CA -1.033 56.948 58.000 -0.031 0.000 1.021 935 F CB 1.144 40.119 39.000 -0.042 0.000 1.160 935 F HN 0.281 nan 8.300 nan 0.000 0.451 936 V N 0.273 120.271 119.914 0.140 0.000 2.513 936 V HA 0.542 4.662 4.120 0.001 0.000 0.299 936 V C 0.302 176.452 176.094 0.094 0.000 1.035 936 V CA -0.598 61.755 62.300 0.088 0.000 0.889 936 V CB 1.833 33.665 31.823 0.014 0.000 0.988 936 V HN 0.824 nan 8.190 nan 0.000 0.440 937 E N 1.390 121.652 120.200 0.103 0.000 2.190 937 E HA 0.128 4.478 4.350 0.001 0.000 0.191 937 E C -0.130 176.551 176.600 0.135 0.000 0.978 937 E CA 0.727 57.191 56.400 0.107 0.000 0.839 937 E CB 0.319 30.084 29.700 0.107 0.000 0.787 937 E HN 0.907 nan 8.360 nan 0.000 0.473 938 H N -2.046 117.046 119.070 0.036 0.000 2.930 938 H HA 0.077 4.634 4.556 0.001 0.000 0.371 938 H C -0.398 174.963 175.328 0.055 0.000 1.169 938 H CA -0.743 55.333 56.048 0.046 0.000 1.157 938 H CB 0.908 30.714 29.762 0.073 0.000 1.789 938 H HN -0.096 nan 8.280 nan 0.000 0.547 939 Y N 3.388 123.472 120.300 -0.360 0.000 2.465 939 Y HA -0.191 4.360 4.550 0.001 0.000 0.289 939 Y C 2.357 178.335 175.900 0.131 0.000 1.150 939 Y CA 1.909 59.942 58.100 -0.113 0.000 1.293 939 Y CB -0.052 38.314 38.460 -0.156 0.000 0.977 939 Y HN 0.687 nan 8.280 nan 0.000 0.556 940 R N 0.890 121.601 120.500 0.351 0.000 2.091 940 R HA -0.197 4.144 4.340 0.001 0.000 0.238 940 R C 1.878 178.271 176.300 0.154 0.000 1.136 940 R CA 2.332 58.672 56.100 0.399 0.000 0.959 940 R CB -0.578 30.029 30.300 0.512 0.000 0.856 940 R HN 0.470 nan 8.270 nan 0.000 0.437 941 E N 0.120 120.369 120.200 0.081 0.000 2.051 941 E HA -0.168 4.182 4.350 0.001 0.000 0.192 941 E C 2.048 178.569 176.600 -0.132 0.000 0.991 941 E CA 1.816 58.222 56.400 0.010 0.000 0.799 941 E CB -0.221 29.496 29.700 0.029 0.000 0.748 941 E HN 0.417 nan 8.360 nan 0.000 0.449 942 I N 0.464 120.850 120.570 -0.308 0.000 2.286 942 I HA -0.251 3.919 4.170 0.001 0.000 0.248 942 I C 2.298 178.134 176.117 -0.467 0.000 1.115 942 I CA 0.920 61.955 61.300 -0.441 0.000 1.392 942 I CB -0.264 37.389 38.000 -0.577 0.000 1.065 942 I HN 0.097 nan 8.210 nan 0.000 0.418 943 F N 2.098 121.636 119.950 -0.687 0.000 2.202 943 F HA -0.267 4.260 4.527 0.001 0.000 0.301 943 F C 1.944 177.698 175.800 -0.077 0.000 1.082 943 F CA 1.770 59.576 58.000 -0.325 0.000 1.313 943 F CB -0.145 38.703 39.000 -0.253 0.000 1.024 943 F HN 0.060 nan 8.300 nan 0.000 0.495 944 D N 0.158 120.541 120.400 -0.028 0.000 2.234 944 D HA -0.018 4.622 4.640 0.001 0.000 0.205 944 D C 2.213 178.419 176.300 -0.156 0.000 0.962 944 D CA 1.132 55.121 54.000 -0.018 0.000 0.855 944 D CB 0.022 40.878 40.800 0.093 0.000 0.951 944 D HN 0.368 nan 8.370 nan 0.000 0.500 945 I N 0.335 120.751 120.570 -0.258 0.000 2.556 945 I HA -0.018 4.152 4.170 0.001 0.000 0.251 945 I C 2.335 178.219 176.117 -0.389 0.000 1.105 945 I CA 0.451 61.551 61.300 -0.334 0.000 1.436 945 I CB -0.063 37.633 38.000 -0.507 0.000 1.139 945 I HN -0.132 nan 8.210 nan 0.000 0.438 946 A N 0.969 123.485 122.820 -0.506 0.000 1.972 946 A HA -0.092 4.228 4.320 0.001 0.000 0.219 946 A C 0.670 177.705 177.584 -0.915 0.000 1.169 946 A CA 1.424 53.013 52.037 -0.747 0.000 0.635 946 A CB -0.559 17.861 19.000 -0.967 0.000 0.810 946 A HN 0.397 nan 8.150 nan 0.000 0.446 947 F N 0.557 120.256 119.950 -0.419 0.000 2.564 947 F HA 0.370 4.897 4.527 0.001 0.000 0.361 947 F C -2.269 173.345 175.800 -0.311 0.000 1.161 947 F CA -2.745 55.018 58.000 -0.395 0.000 1.198 947 F CB 0.962 39.604 39.000 -0.596 0.000 1.424 947 F HN 0.035 nan 8.300 nan 0.000 0.517 948 P HA 0.000 nan 4.420 nan 0.000 0.216 948 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 948 P CB 0.000 31.671 31.700 -0.048 0.000 0.726