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_B DATA FIRST_RESID 756 DATA SEQUENCE MYDVTPPGVV MGLAWTAMGG STLFVETSLX XXXXXXXXXX XXGSLEVTGQ DATA SEQUENCE LGEVMKESAR IAYTFARAFL MQHAPANDYL VTSHIHLHVP EGATPKDGPS DATA SEQUENCE AGCTIVTALL SLAMGRPVRQ NLAMTGEVSL TGKILPVGGI KEKTIAAKRA DATA SEQUENCE GVTCIVLPAE NKKDFYDLAA FITEGLEVHF VEHYREIFDI AFP 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 756 M HA 0.000 nan 4.480 nan 0.000 0.227 756 M C 0.000 175.952 176.300 -0.580 0.000 1.140 756 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 756 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 757 Y N -0.796 119.165 120.300 -0.565 0.000 2.588 757 Y HA 0.443 4.993 4.550 0.001 0.000 0.343 757 Y C 0.346 176.113 175.900 -0.223 0.000 1.065 757 Y CA -0.715 57.100 58.100 -0.476 0.000 1.038 757 Y CB 1.387 39.409 38.460 -0.730 0.000 1.297 757 Y HN 0.019 nan 8.280 nan 0.000 0.467 758 D N -0.030 120.390 120.400 0.033 0.000 2.525 758 D HA 0.079 4.719 4.640 0.001 0.000 0.248 758 D C -0.909 175.420 176.300 0.048 0.000 1.000 758 D CA 0.831 54.859 54.000 0.047 0.000 0.923 758 D CB 0.770 41.584 40.800 0.024 0.000 1.101 758 D HN 0.193 nan 8.370 nan 0.000 0.493 759 V N 1.881 121.822 119.914 0.044 0.000 2.409 759 V HA 0.398 4.519 4.120 0.001 0.000 0.290 759 V C -0.556 175.545 176.094 0.013 0.000 1.017 759 V CA -0.419 61.896 62.300 0.024 0.000 0.841 759 V CB 1.015 32.849 31.823 0.018 0.000 1.003 759 V HN 0.354 nan 8.190 nan 0.000 0.426 760 T N 7.040 121.561 114.554 -0.055 0.000 2.888 760 T HA 0.429 4.780 4.350 0.001 0.000 0.301 760 T C -2.080 172.548 174.700 -0.120 0.000 1.001 760 T CA -0.949 61.041 62.100 -0.184 0.000 1.147 760 T CB 1.035 69.787 68.868 -0.193 0.000 0.931 760 T HN 0.596 nan 8.240 nan 0.000 0.541 761 P HA 0.368 nan 4.420 nan 0.000 0.277 761 P C -2.797 174.464 177.300 -0.067 0.000 1.271 761 P CA -2.045 61.020 63.100 -0.058 0.000 0.795 761 P CB -0.717 30.976 31.700 -0.012 0.000 1.101 762 P HA 0.097 nan 4.420 nan 0.000 0.268 762 P C 0.839 178.134 177.300 -0.009 0.000 1.205 762 P CA 1.174 64.269 63.100 -0.007 0.000 0.771 762 P CB -0.230 31.467 31.700 -0.006 0.000 0.858 763 G N 0.841 109.645 108.800 0.007 0.000 2.160 763 G HA2 -0.175 3.785 3.960 0.001 0.000 0.251 763 G HA3 -0.175 3.785 3.960 0.001 0.000 0.251 763 G C -0.180 174.718 174.900 -0.002 0.000 1.008 763 G CA -0.160 44.954 45.100 0.023 0.000 0.724 763 G HN 0.528 nan 8.290 nan 0.000 0.514 764 V N 0.166 120.041 119.914 -0.064 0.000 2.483 764 V HA 0.685 4.805 4.120 0.001 0.000 0.297 764 V C -0.056 176.013 176.094 -0.042 0.000 1.027 764 V CA -0.726 61.498 62.300 -0.126 0.000 0.855 764 V CB 2.080 33.609 31.823 -0.490 0.000 0.995 764 V HN 0.376 nan 8.190 nan 0.000 0.424 765 V N 5.332 125.280 119.914 0.056 0.000 2.638 765 V HA 0.450 4.570 4.120 0.001 0.000 0.306 765 V C -0.042 176.097 176.094 0.076 0.000 1.052 765 V CA -0.610 61.720 62.300 0.050 0.000 0.885 765 V CB 2.103 33.930 31.823 0.007 0.000 0.999 765 V HN 0.902 nan 8.190 nan 0.000 0.424 766 M N 3.747 123.355 119.600 0.013 0.000 2.220 766 M HA 0.474 4.954 4.480 0.001 0.000 0.343 766 M C 0.528 176.698 176.300 -0.216 0.000 1.470 766 M CA 0.208 55.316 55.300 -0.320 0.000 1.161 766 M CB 0.124 32.537 32.600 -0.312 0.000 1.737 766 M HN 0.915 nan 8.290 nan 0.000 0.464 767 G N 4.966 113.629 108.800 -0.228 0.000 2.552 767 G HA2 0.699 4.659 3.960 0.001 0.000 0.324 767 G HA3 0.699 4.659 3.960 0.001 0.000 0.324 767 G C -1.306 173.502 174.900 -0.154 0.000 1.217 767 G CA -0.762 44.254 45.100 -0.140 0.000 0.989 767 G HN 0.596 nan 8.290 nan 0.000 0.490 768 L N 0.034 121.203 121.223 -0.090 0.000 2.386 768 L HA 0.745 5.086 4.340 0.001 0.000 0.271 768 L C 0.096 176.955 176.870 -0.018 0.000 0.993 768 L CA -0.845 53.954 54.840 -0.069 0.000 0.819 768 L CB 1.198 43.223 42.059 -0.057 0.000 1.294 768 L HN 0.726 nan 8.230 nan 0.000 0.414 769 A N 1.992 124.819 122.820 0.011 0.000 2.413 769 A HA 0.678 4.998 4.320 0.001 0.000 0.307 769 A C -1.928 175.760 177.584 0.174 0.000 1.087 769 A CA -0.456 51.625 52.037 0.073 0.000 0.750 769 A CB 1.690 20.714 19.000 0.040 0.000 1.296 769 A HN 0.678 nan 8.150 nan 0.000 0.423 770 W N 3.364 124.650 121.300 -0.023 0.000 2.278 770 W HA 0.525 5.185 4.660 0.000 0.000 0.317 770 W C 0.258 176.769 176.519 -0.013 0.000 1.030 770 W CA -0.537 56.799 57.345 -0.015 0.000 1.334 770 W CB 0.850 30.303 29.460 -0.011 0.000 1.215 770 W HN 0.902 nan 8.180 nan 0.000 0.405 771 T N 1.419 116.079 114.554 0.177 0.000 2.884 771 T HA 0.628 4.978 4.350 0.001 0.000 0.277 771 T C 1.146 175.790 174.700 -0.093 0.000 0.976 771 T CA -0.018 62.079 62.100 -0.005 0.000 0.956 771 T CB 1.490 70.377 68.868 0.030 0.000 1.113 771 T HN 0.430 nan 8.240 nan 0.000 0.554 772 A N 0.207 122.969 122.820 -0.096 0.000 1.969 772 A HA 0.074 4.395 4.320 0.001 0.000 0.218 772 A C 2.223 179.788 177.584 -0.032 0.000 1.169 772 A CA 1.010 52.986 52.037 -0.103 0.000 0.635 772 A CB -0.763 18.186 19.000 -0.084 0.000 0.810 772 A HN 0.706 nan 8.150 nan 0.000 0.445 773 M N -1.729 117.874 119.600 0.006 0.000 2.447 773 M HA 0.249 4.729 4.480 0.001 0.000 0.266 773 M C 1.257 177.599 176.300 0.071 0.000 1.120 773 M CA 1.136 56.455 55.300 0.031 0.000 1.166 773 M CB -0.989 31.625 32.600 0.023 0.000 1.349 773 M HN 0.420 nan 8.290 nan 0.000 0.463 774 G N -1.344 107.516 108.800 0.099 0.000 2.450 774 G HA2 0.483 4.443 3.960 0.001 0.000 0.273 774 G HA3 0.483 4.443 3.960 0.001 0.000 0.273 774 G C -1.068 173.939 174.900 0.179 0.000 1.221 774 G CA -0.276 44.910 45.100 0.144 0.000 0.900 774 G HN 0.352 nan 8.290 nan 0.000 0.483 775 G N -0.350 108.524 108.800 0.123 0.000 2.377 775 G HA2 0.551 4.512 3.960 0.001 0.000 0.299 775 G HA3 0.551 4.512 3.960 0.001 0.000 0.299 775 G C -0.466 174.472 174.900 0.063 0.000 1.150 775 G CA 0.344 45.505 45.100 0.101 0.000 0.847 775 G HN 0.739 nan 8.290 nan 0.000 0.501 776 S N -0.943 114.788 115.700 0.051 0.000 2.667 776 S HA 0.718 5.188 4.470 0.001 0.000 0.292 776 S C -0.437 174.150 174.600 -0.022 0.000 1.126 776 S CA -0.480 57.733 58.200 0.021 0.000 0.881 776 S CB 2.149 65.366 63.200 0.027 0.000 1.132 776 S HN 0.601 nan 8.310 nan 0.000 0.492 777 T N 2.465 116.987 114.554 -0.053 0.000 2.809 777 T HA 0.587 4.938 4.350 0.001 0.000 0.296 777 T C -1.294 173.277 174.700 -0.215 0.000 1.015 777 T CA -0.588 61.417 62.100 -0.158 0.000 0.954 777 T CB -0.551 68.228 68.868 -0.149 0.000 0.950 777 T HN 0.411 nan 8.240 nan 0.000 0.450 778 L N 2.712 123.786 121.223 -0.250 0.000 2.313 778 L HA 0.771 5.111 4.340 0.001 0.000 0.283 778 L C -0.934 175.761 176.870 -0.290 0.000 1.013 778 L CA -0.857 53.882 54.840 -0.169 0.000 0.816 778 L CB 0.553 42.578 42.059 -0.057 0.000 1.236 778 L HN 0.333 nan 8.230 nan 0.000 0.419 779 F N 2.976 122.980 119.950 0.089 0.000 2.404 779 F HA 0.422 4.949 4.527 0.001 0.000 0.359 779 F C 0.459 176.300 175.800 0.068 0.000 1.134 779 F CA -0.438 57.615 58.000 0.088 0.000 1.160 779 F CB 1.097 40.215 39.000 0.196 0.000 1.186 779 F HN 0.283 nan 8.300 nan 0.000 0.526 780 V N 4.363 124.356 119.914 0.131 0.000 2.508 780 V HA 0.099 4.219 4.120 0.001 0.000 0.281 780 V C 0.118 176.281 176.094 0.115 0.000 1.041 780 V CA -0.426 61.921 62.300 0.078 0.000 1.016 780 V CB 0.402 32.237 31.823 0.021 0.000 0.984 780 V HN 0.662 nan 8.190 nan 0.000 0.478 781 E N 2.901 123.186 120.200 0.141 0.000 2.212 781 E HA 0.636 4.986 4.350 0.001 0.000 0.268 781 E C -0.631 176.015 176.600 0.077 0.000 0.902 781 E CA -0.715 55.769 56.400 0.141 0.000 0.779 781 E CB 2.170 32.022 29.700 0.254 0.000 1.172 781 E HN 0.764 nan 8.360 nan 0.000 0.409 782 T N -0.728 113.871 114.554 0.074 0.000 2.848 782 T HA 0.639 4.990 4.350 0.001 0.000 0.285 782 T C -0.330 174.454 174.700 0.140 0.000 0.995 782 T CA -0.914 61.229 62.100 0.072 0.000 0.970 782 T CB 1.293 70.203 68.868 0.070 0.000 0.976 782 T HN 0.456 nan 8.240 nan 0.000 0.441 783 S N 2.390 118.212 115.700 0.203 0.000 2.638 783 S HA 0.803 5.273 4.470 0.001 0.000 0.274 783 S C -0.771 173.955 174.600 0.211 0.000 1.157 783 S CA -1.129 57.199 58.200 0.212 0.000 0.826 783 S CB 0.884 64.206 63.200 0.202 0.000 1.139 783 S HN 0.663 nan 8.310 nan 0.000 0.474 799 S N 0.145 115.627 115.700 -0.363 0.000 2.627 799 S HA 0.870 5.340 4.470 0.001 0.000 0.283 799 S C -1.106 173.441 174.600 -0.089 0.000 1.127 799 S CA -0.959 57.188 58.200 -0.089 0.000 0.863 799 S CB 2.288 65.483 63.200 -0.008 0.000 1.121 799 S HN 1.009 nan 8.310 nan 0.000 0.479 800 L N 0.864 121.963 121.223 -0.207 0.000 2.410 800 L HA 0.632 4.972 4.340 0.001 0.000 0.270 800 L C -1.043 175.721 176.870 -0.177 0.000 0.983 800 L CA -0.264 54.326 54.840 -0.418 0.000 0.822 800 L CB 1.880 43.292 42.059 -1.078 0.000 1.285 800 L HN 1.013 nan 8.230 nan 0.000 0.409 801 E N 3.012 123.157 120.200 -0.091 0.000 2.234 801 E HA 0.497 4.847 4.350 0.001 0.000 0.266 801 E C -1.760 174.836 176.600 -0.005 0.000 0.877 801 E CA -0.549 55.853 56.400 0.003 0.000 0.758 801 E CB 2.882 32.637 29.700 0.093 0.000 1.170 801 E HN 0.383 nan 8.360 nan 0.000 0.415 802 V N 2.915 122.831 119.914 0.003 0.000 2.531 802 V HA 0.743 4.863 4.120 0.001 0.000 0.301 802 V C -0.865 175.253 176.094 0.040 0.000 1.034 802 V CA 0.039 62.323 62.300 -0.026 0.000 0.865 802 V CB 1.535 33.318 31.823 -0.068 0.000 0.995 802 V HN 0.783 nan 8.190 nan 0.000 0.424 803 T N 1.846 116.446 114.554 0.077 0.000 2.916 803 T HA 0.785 5.135 4.350 0.001 0.000 0.292 803 T C 0.890 175.708 174.700 0.198 0.000 1.055 803 T CA 0.006 62.228 62.100 0.203 0.000 1.009 803 T CB 1.415 70.534 68.868 0.418 0.000 1.118 803 T HN 2.378 nan 8.240 nan 0.000 0.497 804 G N 1.459 110.384 108.800 0.208 0.000 2.205 804 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 804 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 804 G C 0.395 175.310 174.900 0.025 0.000 0.980 804 G CA 1.059 46.196 45.100 0.061 0.000 0.632 804 G HN 1.988 nan 8.290 nan 0.000 0.533 805 Q N -0.656 119.168 119.800 0.040 0.000 2.439 805 Q HA -0.177 4.163 4.340 0.001 0.000 0.325 805 Q C 0.428 176.432 176.000 0.007 0.000 1.372 805 Q CA 1.190 57.008 55.803 0.027 0.000 0.909 805 Q CB -2.086 26.673 28.738 0.035 0.000 1.167 805 Q HN 0.652 nan 8.270 nan 0.000 0.418 806 L N -0.274 120.946 121.223 -0.005 0.000 2.600 806 L HA 0.753 5.093 4.340 0.001 0.000 0.221 806 L C 1.378 178.245 176.870 -0.006 0.000 1.197 806 L CA 0.423 55.256 54.840 -0.011 0.000 0.838 806 L CB -0.779 41.267 42.059 -0.021 0.000 1.474 806 L HN 0.414 nan 8.230 nan 0.000 0.514 807 G N -1.011 107.784 108.800 -0.008 0.000 2.522 807 G HA2 0.267 4.227 3.960 0.001 0.000 0.304 807 G HA3 0.267 4.227 3.960 0.001 0.000 0.304 807 G C 0.607 175.504 174.900 -0.004 0.000 1.210 807 G CA -0.288 44.809 45.100 -0.005 0.000 0.960 807 G HN 0.612 nan 8.290 nan 0.000 0.497 808 E N -0.357 119.842 120.200 -0.000 0.000 2.273 808 E HA -0.147 4.203 4.350 0.001 0.000 0.198 808 E C 2.707 179.308 176.600 0.002 0.000 1.002 808 E CA 0.519 56.920 56.400 0.002 0.000 0.828 808 E CB -0.370 29.332 29.700 0.005 0.000 0.747 808 E HN 0.234 nan 8.360 nan 0.000 0.491 809 V N 1.113 121.026 119.914 -0.001 0.000 2.287 809 V HA -0.280 3.841 4.120 0.001 0.000 0.248 809 V C 2.399 178.492 176.094 -0.002 0.000 1.053 809 V CA 1.570 63.870 62.300 -0.001 0.000 1.027 809 V CB -0.407 31.413 31.823 -0.004 0.000 0.646 809 V HN 0.270 nan 8.190 nan 0.000 0.447 810 M N -0.340 119.256 119.600 -0.007 0.000 2.117 810 M HA -0.154 4.327 4.480 0.001 0.000 0.262 810 M C 2.181 178.475 176.300 -0.009 0.000 1.065 810 M CA 1.785 57.078 55.300 -0.011 0.000 1.114 810 M CB -1.028 31.560 32.600 -0.019 0.000 1.361 810 M HN 0.333 nan 8.290 nan 0.000 0.408 811 K N -0.190 120.206 120.400 -0.007 0.000 2.063 811 K HA -0.164 4.156 4.320 0.001 0.000 0.208 811 K C 1.901 178.506 176.600 0.008 0.000 1.048 811 K CA 1.270 57.554 56.287 -0.004 0.000 0.928 811 K CB -0.136 32.364 32.500 -0.000 0.000 0.713 811 K HN 0.423 nan 8.250 nan 0.000 0.442 812 E N 0.308 120.516 120.200 0.012 0.000 2.112 812 E HA -0.123 4.228 4.350 0.001 0.000 0.190 812 E C 2.158 178.772 176.600 0.023 0.000 0.979 812 E CA 0.908 57.321 56.400 0.022 0.000 0.814 812 E CB 0.007 29.718 29.700 0.018 0.000 0.762 812 E HN 0.218 nan 8.360 nan 0.000 0.460 813 S N 1.031 116.739 115.700 0.013 0.000 2.368 813 S HA -0.146 4.324 4.470 0.001 0.000 0.225 813 S C 2.186 176.799 174.600 0.021 0.000 1.030 813 S CA 1.247 59.454 58.200 0.012 0.000 0.999 813 S CB -0.057 63.145 63.200 0.004 0.000 0.844 813 S HN 0.278 nan 8.310 nan 0.000 0.459 814 A N 1.716 124.545 122.820 0.015 0.000 1.902 814 A HA -0.034 4.287 4.320 0.001 0.000 0.217 814 A C 2.286 179.913 177.584 0.073 0.000 1.181 814 A CA 1.396 53.445 52.037 0.020 0.000 0.623 814 A CB -0.643 18.342 19.000 -0.025 0.000 0.818 814 A HN 0.651 nan 8.150 nan 0.000 0.443 815 R N -0.712 119.836 120.500 0.079 0.000 2.081 815 R HA -0.082 4.259 4.340 0.001 0.000 0.235 815 R C 1.925 178.314 176.300 0.148 0.000 1.131 815 R CA 1.680 57.869 56.100 0.150 0.000 0.960 815 R CB -0.510 29.854 30.300 0.106 0.000 0.856 815 R HN 0.559 nan 8.270 nan 0.000 0.436 816 I N 0.565 121.190 120.570 0.091 0.000 2.315 816 I HA -0.231 3.940 4.170 0.001 0.000 0.248 816 I C 2.575 178.756 176.117 0.107 0.000 1.117 816 I CA 1.247 62.595 61.300 0.080 0.000 1.404 816 I CB -0.333 37.690 38.000 0.039 0.000 1.071 816 I HN 0.170 nan 8.210 nan 0.000 0.419 817 A N 0.012 122.891 122.820 0.098 0.000 1.877 817 A HA -0.293 4.028 4.320 0.001 0.000 0.216 817 A C 2.362 180.047 177.584 0.167 0.000 1.186 817 A CA 1.644 53.745 52.037 0.107 0.000 0.620 817 A CB -1.256 17.783 19.000 0.064 0.000 0.822 817 A HN 0.541 nan 8.150 nan 0.000 0.443 818 Y N 0.607 120.919 120.300 0.020 0.000 2.114 818 Y HA -0.284 4.267 4.550 0.001 0.000 0.282 818 Y C 2.757 178.663 175.900 0.011 0.000 1.165 818 Y CA 2.103 60.208 58.100 0.008 0.000 1.148 818 Y CB -0.206 38.257 38.460 0.004 0.000 0.972 818 Y HN 0.334 nan 8.280 nan 0.000 0.504 819 T N 0.399 114.945 114.554 -0.012 0.000 2.857 819 T HA -0.179 4.171 4.350 0.001 0.000 0.266 819 T C 1.417 176.112 174.700 -0.007 0.000 1.048 819 T CA 1.231 63.278 62.100 -0.089 0.000 1.139 819 T CB -0.564 68.291 68.868 -0.021 0.000 0.874 819 T HN 0.482 nan 8.240 nan 0.000 0.455 820 F N 1.964 121.877 119.950 -0.062 0.000 2.134 820 F HA -0.039 4.488 4.527 0.000 0.000 0.299 820 F C 2.379 178.146 175.800 -0.056 0.000 1.097 820 F CA 1.097 59.064 58.000 -0.056 0.000 1.264 820 F CB -0.261 38.679 39.000 -0.100 0.000 1.001 820 F HN 0.143 nan 8.300 nan 0.000 0.479 821 A N 0.918 123.600 122.820 -0.230 0.000 1.902 821 A HA -0.179 4.141 4.320 0.001 0.000 0.217 821 A C 2.283 179.731 177.584 -0.226 0.000 1.181 821 A CA 1.630 53.492 52.037 -0.292 0.000 0.623 821 A CB -0.744 18.201 19.000 -0.091 0.000 0.818 821 A HN 0.444 nan 8.150 nan 0.000 0.443 822 R N -0.571 119.802 120.500 -0.211 0.000 2.080 822 R HA -0.160 4.180 4.340 0.001 0.000 0.236 822 R C 2.481 178.680 176.300 -0.170 0.000 1.137 822 R CA 1.480 57.463 56.100 -0.195 0.000 0.943 822 R CB -0.556 29.587 30.300 -0.262 0.000 0.846 822 R HN 0.515 nan 8.270 nan 0.000 0.431 823 A N 0.514 123.220 122.820 -0.190 0.000 1.969 823 A HA -0.160 4.160 4.320 0.001 0.000 0.218 823 A C 1.940 179.400 177.584 -0.207 0.000 1.169 823 A CA 0.899 52.841 52.037 -0.158 0.000 0.635 823 A CB -0.552 18.390 19.000 -0.097 0.000 0.810 823 A HN 0.370 nan 8.150 nan 0.000 0.445 824 F N -0.172 119.476 119.950 -0.504 0.000 2.234 824 F HA -0.079 4.448 4.527 0.001 0.000 0.299 824 F C 1.729 177.342 175.800 -0.311 0.000 1.087 824 F CA 1.499 59.186 58.000 -0.522 0.000 1.340 824 F CB -0.077 38.392 39.000 -0.885 0.000 1.031 824 F HN 0.209 nan 8.300 nan 0.000 0.500 825 L N -0.120 121.067 121.223 -0.060 0.000 2.131 825 L HA -0.076 4.264 4.340 0.001 0.000 0.206 825 L C 2.190 179.018 176.870 -0.069 0.000 1.087 825 L CA 1.445 56.272 54.840 -0.022 0.000 0.767 825 L CB -0.549 41.512 42.059 0.004 0.000 0.917 825 L HN 0.138 nan 8.230 nan 0.000 0.441 826 M N -1.283 118.257 119.600 -0.100 0.000 2.082 826 M HA -0.254 4.226 4.480 0.001 0.000 0.258 826 M C 2.230 178.445 176.300 -0.141 0.000 1.069 826 M CA 1.820 57.058 55.300 -0.102 0.000 1.102 826 M CB -0.636 31.906 32.600 -0.097 0.000 1.336 826 M HN 0.302 nan 8.290 nan 0.000 0.404 827 Q N -0.483 119.188 119.800 -0.215 0.000 2.137 827 Q HA -0.157 4.184 4.340 0.001 0.000 0.198 827 Q C 1.963 177.786 176.000 -0.296 0.000 0.960 827 Q CA 1.485 57.134 55.803 -0.257 0.000 0.847 827 Q CB -0.325 28.227 28.738 -0.310 0.000 0.915 827 Q HN 0.635 nan 8.270 nan 0.000 0.448 828 H N -0.753 118.008 119.070 -0.515 0.000 2.307 828 H HA 0.121 4.677 4.556 0.000 0.000 0.303 828 H C -0.442 174.744 175.328 -0.238 0.000 1.073 828 H CA 1.339 57.107 56.048 -0.467 0.000 1.338 828 H CB 0.475 29.879 29.762 -0.597 0.000 1.389 828 H HN 0.101 nan 8.280 nan 0.000 0.503 829 A N 1.203 123.986 122.820 -0.062 0.000 2.893 829 A HA 0.358 4.678 4.320 0.001 0.000 0.333 829 A C -2.069 175.484 177.584 -0.051 0.000 1.152 829 A CA -1.277 50.718 52.037 -0.071 0.000 0.782 829 A CB 0.773 19.806 19.000 0.055 0.000 1.108 829 A HN 0.175 nan 8.150 nan 0.000 0.469 830 P HA -0.229 nan 4.420 nan 0.000 0.218 830 P C 1.819 179.096 177.300 -0.038 0.000 1.146 830 P CA 2.055 65.117 63.100 -0.063 0.000 0.813 830 P CB 0.307 31.965 31.700 -0.070 0.000 0.778 831 A N -1.000 121.799 122.820 -0.034 0.000 1.940 831 A HA -0.169 4.151 4.320 0.001 0.000 0.219 831 A C 1.473 179.060 177.584 0.006 0.000 1.176 831 A CA 1.149 53.177 52.037 -0.015 0.000 0.631 831 A CB -1.079 17.912 19.000 -0.015 0.000 0.814 831 A HN 0.201 nan 8.150 nan 0.000 0.446 832 N N 0.418 119.129 118.700 0.017 0.000 2.434 832 N HA 0.173 4.913 4.740 0.001 0.000 0.272 832 N C -0.450 175.091 175.510 0.052 0.000 1.040 832 N CA 0.216 53.293 53.050 0.045 0.000 0.956 832 N CB 1.302 39.823 38.487 0.056 0.000 1.108 832 N HN 0.381 nan 8.380 nan 0.000 0.481 833 D N 2.544 122.988 120.400 0.074 0.000 2.398 833 D HA -0.081 4.560 4.640 0.001 0.000 0.210 833 D C 1.370 177.726 176.300 0.094 0.000 1.094 833 D CA 0.028 54.063 54.000 0.058 0.000 0.839 833 D CB -0.546 40.272 40.800 0.031 0.000 0.963 833 D HN 0.562 nan 8.370 nan 0.000 0.506 834 Y N 0.948 121.253 120.300 0.008 0.000 2.081 834 Y HA -0.222 4.328 4.550 0.000 0.000 0.280 834 Y C 1.808 177.724 175.900 0.026 0.000 1.163 834 Y CA 1.494 59.607 58.100 0.022 0.000 1.135 834 Y CB -0.154 38.323 38.460 0.029 0.000 0.970 834 Y HN -0.037 nan 8.280 nan 0.000 0.498 835 L N -0.469 120.920 121.223 0.277 0.000 1.989 835 L HA -0.227 4.113 4.340 0.001 0.000 0.211 835 L C 2.465 179.350 176.870 0.025 0.000 1.071 835 L CA 1.520 56.461 54.840 0.168 0.000 0.749 835 L CB -1.393 40.726 42.059 0.101 0.000 0.890 835 L HN 0.187 nan 8.230 nan 0.000 0.431 836 V N -1.351 118.547 119.914 -0.027 0.000 2.867 836 V HA -0.222 3.898 4.120 0.001 0.000 0.260 836 V C 2.085 178.139 176.094 -0.066 0.000 1.099 836 V CA 1.912 64.169 62.300 -0.071 0.000 1.122 836 V CB -0.633 31.154 31.823 -0.060 0.000 0.708 836 V HN 0.521 nan 8.190 nan 0.000 0.490 837 T N -1.866 112.649 114.554 -0.065 0.000 3.058 837 T HA 0.124 4.475 4.350 0.001 0.000 0.247 837 T C 0.972 175.584 174.700 -0.147 0.000 0.987 837 T CA 0.280 62.328 62.100 -0.086 0.000 1.062 837 T CB 0.298 69.131 68.868 -0.058 0.000 1.048 837 T HN 0.428 nan 8.240 nan 0.000 0.468 838 S N 1.432 117.008 115.700 -0.206 0.000 2.593 838 S HA 0.210 4.680 4.470 0.001 0.000 0.269 838 S C -0.288 174.179 174.600 -0.221 0.000 1.334 838 S CA -0.432 57.623 58.200 -0.241 0.000 1.015 838 S CB 0.189 63.055 63.200 -0.556 0.000 0.912 838 S HN 0.383 nan 8.310 nan 0.000 0.541 839 H N 1.281 120.309 119.070 -0.071 0.000 2.821 839 H HA 0.331 4.887 4.556 0.001 0.000 0.262 839 H C -0.188 175.140 175.328 -0.001 0.000 1.402 839 H CA -0.125 55.913 56.048 -0.016 0.000 1.293 839 H CB -0.138 29.618 29.762 -0.009 0.000 1.533 839 H HN 0.363 nan 8.280 nan 0.000 0.528 840 I N 2.238 122.836 120.570 0.046 0.000 2.612 840 I HA 0.057 4.227 4.170 0.001 0.000 0.295 840 I C 0.866 177.032 176.117 0.081 0.000 1.011 840 I CA -0.331 61.011 61.300 0.070 0.000 1.326 840 I CB 1.107 39.145 38.000 0.064 0.000 1.427 840 I HN 0.511 nan 8.210 nan 0.000 0.537 841 H N 6.012 125.097 119.070 0.025 0.000 2.505 841 H HA 0.424 4.980 4.556 0.001 0.000 0.338 841 H C -1.887 173.463 175.328 0.037 0.000 1.057 841 H CA -0.903 55.160 56.048 0.025 0.000 1.202 841 H CB 1.968 31.756 29.762 0.043 0.000 1.466 841 H HN 0.394 nan 8.280 nan 0.000 0.499 842 L N 6.523 127.430 121.223 -0.526 0.000 2.313 842 L HA 0.284 4.624 4.340 0.001 0.000 0.283 842 L C -1.138 175.418 176.870 -0.523 0.000 1.013 842 L CA -0.474 54.117 54.840 -0.414 0.000 0.816 842 L CB 1.127 43.054 42.059 -0.219 0.000 1.236 842 L HN 0.743 nan 8.230 nan 0.000 0.419 843 H N 5.182 123.993 119.070 -0.433 0.000 2.539 843 H HA 0.534 5.091 4.556 0.001 0.000 0.332 843 H C -1.765 173.536 175.328 -0.045 0.000 1.031 843 H CA -0.663 55.276 56.048 -0.181 0.000 1.206 843 H CB 1.769 31.533 29.762 0.003 0.000 1.446 843 H HN 0.485 nan 8.280 nan 0.000 0.496 844 V N 8.116 127.752 119.914 -0.464 0.000 2.378 844 V HA 0.229 4.349 4.120 0.001 0.000 0.288 844 V C -2.125 173.692 176.094 -0.461 0.000 1.016 844 V CA -1.703 60.389 62.300 -0.347 0.000 0.840 844 V CB 1.346 33.067 31.823 -0.169 0.000 0.994 844 V HN 0.756 nan 8.190 nan 0.000 0.431 845 P HA 0.153 nan 4.420 nan 0.000 0.268 845 P C -0.169 177.076 177.300 -0.090 0.000 1.205 845 P CA -0.089 62.895 63.100 -0.193 0.000 0.771 845 P CB 0.557 32.253 31.700 -0.007 0.000 0.858 846 E N 0.775 120.954 120.200 -0.035 0.000 2.383 846 E HA 0.397 4.747 4.350 0.001 0.000 0.264 846 E C 1.051 177.648 176.600 -0.003 0.000 1.050 846 E CA 0.341 56.731 56.400 -0.016 0.000 0.896 846 E CB 0.254 29.957 29.700 0.006 0.000 0.982 846 E HN 0.698 nan 8.360 nan 0.000 0.424 847 G N 1.399 110.192 108.800 -0.011 0.000 3.611 847 G HA2 -0.077 3.884 3.960 0.001 0.000 0.217 847 G HA3 -0.077 3.884 3.960 0.001 0.000 0.217 847 G C 0.175 175.066 174.900 -0.015 0.000 1.023 847 G CA -0.227 44.870 45.100 -0.006 0.000 0.887 847 G HN 0.740 nan 8.290 nan 0.000 0.420 848 A N 1.995 124.808 122.820 -0.012 0.000 2.540 848 A HA 0.522 4.843 4.320 0.001 0.000 0.239 848 A C 1.226 178.775 177.584 -0.058 0.000 1.061 848 A CA 1.313 53.342 52.037 -0.013 0.000 0.758 848 A CB -0.327 18.674 19.000 0.002 0.000 0.991 848 A HN 1.765 nan 8.150 nan 0.000 0.502 849 T N 1.382 115.866 114.554 -0.116 0.000 2.795 849 T HA 0.251 4.602 4.350 0.001 0.000 0.314 849 T C -1.292 173.344 174.700 -0.107 0.000 1.069 849 T CA -0.431 61.564 62.100 -0.175 0.000 1.071 849 T CB 0.218 68.868 68.868 -0.363 0.000 0.988 849 T HN 0.508 nan 8.240 nan 0.000 0.543 850 P HA -0.053 nan 4.420 nan 0.000 0.215 850 P C 1.334 178.607 177.300 -0.045 0.000 1.157 850 P CA 1.037 64.100 63.100 -0.060 0.000 0.863 850 P CB 0.029 31.694 31.700 -0.058 0.000 0.787 851 K N -0.112 120.251 120.400 -0.062 0.000 2.211 851 K HA -0.155 4.165 4.320 0.001 0.000 0.204 851 K C 1.663 178.278 176.600 0.025 0.000 1.047 851 K CA 1.363 57.637 56.287 -0.022 0.000 0.935 851 K CB -1.166 31.312 32.500 -0.035 0.000 0.728 851 K HN 0.111 nan 8.250 nan 0.000 0.452 852 D N -1.283 119.130 120.400 0.023 0.000 2.340 852 D HA 0.036 4.677 4.640 0.001 0.000 0.220 852 D C 1.584 177.919 176.300 0.059 0.000 1.039 852 D CA 0.617 54.678 54.000 0.101 0.000 0.866 852 D CB 0.016 40.917 40.800 0.168 0.000 0.913 852 D HN 0.208 nan 8.370 nan 0.000 0.523 853 G N 1.105 109.918 108.800 0.022 0.000 2.418 853 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 853 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 853 G C -0.622 174.285 174.900 0.010 0.000 1.158 853 G CA 0.334 45.439 45.100 0.008 0.000 0.771 853 G HN 0.337 nan 8.290 nan 0.000 0.545 854 P HA 0.001 nan 4.420 nan 0.000 0.229 854 P C 2.032 179.341 177.300 0.015 0.000 1.160 854 P CA 1.463 64.569 63.100 0.012 0.000 0.777 854 P CB 0.050 31.757 31.700 0.012 0.000 0.814 855 S N -0.542 115.174 115.700 0.027 0.000 2.515 855 S HA -0.004 4.467 4.470 0.001 0.000 0.231 855 S C 1.938 176.548 174.600 0.016 0.000 0.987 855 S CA 0.731 58.947 58.200 0.027 0.000 0.936 855 S CB -1.144 62.083 63.200 0.045 0.000 0.766 855 S HN 0.105 nan 8.310 nan 0.000 0.528 856 A N 1.623 124.449 122.820 0.011 0.000 2.172 856 A HA 0.293 4.613 4.320 0.001 0.000 0.216 856 A C 2.220 179.809 177.584 0.009 0.000 1.154 856 A CA 1.034 53.072 52.037 0.002 0.000 0.701 856 A CB -1.574 17.420 19.000 -0.010 0.000 0.789 856 A HN 0.628 nan 8.150 nan 0.000 0.465 857 G N 0.318 109.124 108.800 0.009 0.000 2.513 857 G HA2 -0.427 3.533 3.960 0.001 0.000 0.219 857 G HA3 -0.427 3.533 3.960 0.001 0.000 0.219 857 G C 1.781 176.697 174.900 0.026 0.000 1.160 857 G CA 1.663 46.768 45.100 0.008 0.000 0.767 857 G HN 1.052 nan 8.290 nan 0.000 0.571 858 C N -0.381 118.951 119.300 0.053 0.000 2.448 858 C HA 0.135 4.595 4.460 0.001 0.000 0.280 858 C C 2.860 177.952 174.990 0.169 0.000 1.398 858 C CA 1.360 60.471 59.018 0.154 0.000 1.774 858 C CB -1.117 26.720 27.740 0.163 0.000 1.888 858 C HN 0.302 nan 8.230 nan 0.000 0.519 859 T N 1.803 116.402 114.554 0.075 0.000 2.857 859 T HA 0.055 4.406 4.350 0.001 0.000 0.266 859 T C 1.702 176.433 174.700 0.052 0.000 1.048 859 T CA 1.531 63.660 62.100 0.049 0.000 1.139 859 T CB -0.284 68.587 68.868 0.005 0.000 0.874 859 T HN 0.586 nan 8.240 nan 0.000 0.455 860 I N 1.072 121.665 120.570 0.038 0.000 2.252 860 I HA -0.121 4.050 4.170 0.001 0.000 0.245 860 I C 2.625 178.768 176.117 0.043 0.000 1.102 860 I CA 0.762 62.079 61.300 0.029 0.000 1.385 860 I CB -0.368 37.639 38.000 0.012 0.000 1.064 860 I HN 0.116 nan 8.210 nan 0.000 0.414 861 V N 0.259 120.190 119.914 0.029 0.000 2.358 861 V HA -0.257 3.864 4.120 0.001 0.000 0.246 861 V C 2.362 178.478 176.094 0.036 0.000 1.047 861 V CA 2.711 64.985 62.300 -0.044 0.000 1.035 861 V CB -0.478 31.177 31.823 -0.280 0.000 0.658 861 V HN 0.438 nan 8.190 nan 0.000 0.452 862 T N 1.003 115.663 114.554 0.177 0.000 2.746 862 T HA -0.107 4.243 4.350 0.001 0.000 0.267 862 T C 2.071 176.901 174.700 0.217 0.000 1.039 862 T CA 1.800 64.076 62.100 0.292 0.000 1.142 862 T CB -0.666 68.330 68.868 0.213 0.000 0.866 862 T HN 0.730 nan 8.240 nan 0.000 0.444 863 A N 1.140 124.036 122.820 0.126 0.000 1.933 863 A HA 0.026 4.346 4.320 0.001 0.000 0.218 863 A C 2.305 179.944 177.584 0.092 0.000 1.175 863 A CA 1.149 53.243 52.037 0.095 0.000 0.628 863 A CB -0.813 18.222 19.000 0.059 0.000 0.814 863 A HN 0.472 nan 8.150 nan 0.000 0.444 864 L N -0.905 120.372 121.223 0.090 0.000 2.017 864 L HA -0.176 4.165 4.340 0.001 0.000 0.208 864 L C 2.570 179.481 176.870 0.068 0.000 1.073 864 L CA 1.158 56.058 54.840 0.101 0.000 0.745 864 L CB -0.509 41.627 42.059 0.129 0.000 0.894 864 L HN 0.361 nan 8.230 nan 0.000 0.432 865 L N -1.307 119.951 121.223 0.058 0.000 2.044 865 L HA -0.159 4.181 4.340 0.001 0.000 0.205 865 L C 2.849 179.683 176.870 -0.059 0.000 1.075 865 L CA 1.179 56.014 54.840 -0.009 0.000 0.747 865 L CB -0.594 41.474 42.059 0.015 0.000 0.903 865 L HN 0.219 nan 8.230 nan 0.000 0.435 866 S N 0.180 115.949 115.700 0.115 0.000 2.374 866 S HA -0.234 4.237 4.470 0.001 0.000 0.227 866 S C 2.005 176.598 174.600 -0.012 0.000 1.037 866 S CA 1.501 59.789 58.200 0.146 0.000 1.024 866 S CB -0.248 63.101 63.200 0.248 0.000 0.861 866 S HN 0.221 nan 8.310 nan 0.000 0.456 867 L N 1.899 123.098 121.223 -0.040 0.000 1.976 867 L HA 0.070 4.410 4.340 0.001 0.000 0.209 867 L C 2.792 179.378 176.870 -0.474 0.000 1.071 867 L CA 2.186 56.931 54.840 -0.158 0.000 0.746 867 L CB -1.504 40.543 42.059 -0.020 0.000 0.890 867 L HN 0.376 nan 8.230 nan 0.000 0.432 868 A N -0.857 121.714 122.820 -0.415 0.000 1.927 868 A HA -0.292 4.028 4.320 0.001 0.000 0.220 868 A C 2.131 179.459 177.584 -0.426 0.000 1.185 868 A CA 2.602 54.324 52.037 -0.525 0.000 0.639 868 A CB -0.651 18.291 19.000 -0.097 0.000 0.820 868 A HN 0.561 nan 8.150 nan 0.000 0.451 869 M N -1.276 118.168 119.600 -0.259 0.000 2.495 869 M HA 0.230 4.711 4.480 0.001 0.000 0.237 869 M C 1.224 177.445 176.300 -0.132 0.000 1.131 869 M CA 0.556 55.759 55.300 -0.163 0.000 1.032 869 M CB 0.198 32.709 32.600 -0.148 0.000 1.513 869 M HN 0.573 nan 8.290 nan 0.000 0.488 870 G N 2.577 111.268 108.800 -0.182 0.000 2.258 870 G HA2 -0.305 3.656 3.960 0.001 0.000 0.274 870 G HA3 -0.305 3.656 3.960 0.001 0.000 0.274 870 G C 0.043 174.921 174.900 -0.037 0.000 1.021 870 G CA 0.489 45.525 45.100 -0.106 0.000 0.798 870 G HN 0.549 nan 8.290 nan 0.000 0.507 871 R N 0.283 120.774 120.500 -0.016 0.000 2.409 871 R HA 0.548 4.888 4.340 0.001 0.000 0.313 871 R C -2.607 173.763 176.300 0.116 0.000 0.953 871 R CA -2.129 54.002 56.100 0.051 0.000 0.849 871 R CB 1.750 32.083 30.300 0.054 0.000 1.171 871 R HN 0.020 nan 8.270 nan 0.000 0.458 872 P HA -0.057 nan 4.420 nan 0.000 0.269 872 P C -0.541 176.783 177.300 0.041 0.000 1.215 872 P CA -0.283 62.843 63.100 0.043 0.000 0.780 872 P CB 0.586 32.289 31.700 0.005 0.000 0.898 873 V N 0.819 120.703 119.914 -0.050 0.000 3.003 873 V HA 0.264 4.385 4.120 0.001 0.000 0.305 873 V C 0.882 176.858 176.094 -0.197 0.000 1.078 873 V CA -0.831 61.326 62.300 -0.238 0.000 1.083 873 V CB -0.041 31.632 31.823 -0.250 0.000 1.039 873 V HN 0.473 nan 8.190 nan 0.000 0.481 874 R N 1.842 122.173 120.500 -0.283 0.000 2.583 874 R HA 0.030 4.371 4.340 0.001 0.000 0.274 874 R C 0.269 176.496 176.300 -0.120 0.000 0.998 874 R CA 0.061 56.051 56.100 -0.184 0.000 1.081 874 R CB 0.286 30.453 30.300 -0.222 0.000 0.940 874 R HN 0.932 nan 8.270 nan 0.000 0.413 875 Q N 2.478 122.235 119.800 -0.071 0.000 2.421 875 Q HA -0.103 4.237 4.340 0.001 0.000 0.255 875 Q C -0.042 175.938 176.000 -0.035 0.000 1.013 875 Q CA 0.606 56.388 55.803 -0.036 0.000 0.895 875 Q CB 0.538 29.263 28.738 -0.020 0.000 1.271 875 Q HN 0.847 nan 8.270 nan 0.000 0.460 876 N N 0.879 119.574 118.700 -0.008 0.000 2.776 876 N HA -0.198 4.542 4.740 0.001 0.000 0.250 876 N C -2.040 173.447 175.510 -0.037 0.000 1.112 876 N CA 0.464 53.507 53.050 -0.011 0.000 0.733 876 N CB -0.980 37.497 38.487 -0.017 0.000 1.097 876 N HN 0.351 nan 8.380 nan 0.000 0.558 877 L N 0.213 121.406 121.223 -0.051 0.000 2.346 877 L HA 0.907 5.247 4.340 0.001 0.000 0.276 877 L C -0.319 176.503 176.870 -0.080 0.000 1.006 877 L CA -0.435 54.355 54.840 -0.084 0.000 0.817 877 L CB 1.583 43.561 42.059 -0.134 0.000 1.272 877 L HN 0.234 nan 8.230 nan 0.000 0.421 878 A N 6.109 128.873 122.820 -0.094 0.000 2.435 878 A HA 0.938 5.259 4.320 0.001 0.000 0.304 878 A C -0.928 176.591 177.584 -0.109 0.000 1.064 878 A CA -0.547 51.428 52.037 -0.104 0.000 0.727 878 A CB 1.638 20.579 19.000 -0.098 0.000 1.284 878 A HN 0.831 nan 8.150 nan 0.000 0.415 879 M N 0.221 119.762 119.600 -0.100 0.000 2.569 879 M HA 0.850 5.330 4.480 0.001 0.000 0.279 879 M C -0.953 175.308 176.300 -0.064 0.000 1.253 879 M CA -0.359 54.888 55.300 -0.089 0.000 0.867 879 M CB 2.124 34.672 32.600 -0.086 0.000 1.727 879 M HN 0.647 nan 8.290 nan 0.000 0.467 880 T N 0.025 114.547 114.554 -0.052 0.000 2.923 880 T HA 0.882 5.232 4.350 0.001 0.000 0.311 880 T C -1.024 173.666 174.700 -0.017 0.000 1.183 880 T CA 0.313 62.396 62.100 -0.028 0.000 1.020 880 T CB 1.945 70.799 68.868 -0.024 0.000 1.165 880 T HN 1.536 nan 8.240 nan 0.000 0.482 881 G N 2.555 111.355 108.800 0.000 0.000 2.226 881 G HA2 0.261 4.221 3.960 0.001 0.000 0.257 881 G HA3 0.261 4.221 3.960 0.001 0.000 0.257 881 G C -1.211 173.693 174.900 0.006 0.000 1.732 881 G CA -0.791 44.312 45.100 0.005 0.000 0.914 881 G HN 0.833 nan 8.290 nan 0.000 0.742 882 E N 0.818 121.019 120.200 0.001 0.000 2.344 882 E HA 0.411 4.761 4.350 0.001 0.000 0.270 882 E C -0.405 176.169 176.600 -0.042 0.000 1.021 882 E CA -0.432 55.961 56.400 -0.012 0.000 0.887 882 E CB 1.562 31.260 29.700 -0.004 0.000 0.997 882 E HN 0.530 nan 8.360 nan 0.000 0.429 883 V N 4.244 124.119 119.914 -0.066 0.000 2.513 883 V HA 0.322 4.442 4.120 0.001 0.000 0.299 883 V C -0.250 175.754 176.094 -0.151 0.000 1.035 883 V CA -0.270 61.940 62.300 -0.150 0.000 0.889 883 V CB 1.856 33.553 31.823 -0.211 0.000 0.988 883 V HN 0.820 nan 8.190 nan 0.000 0.440 884 S N 6.288 121.869 115.700 -0.198 0.000 2.610 884 S HA 0.345 4.815 4.470 0.001 0.000 0.273 884 S C 1.183 175.668 174.600 -0.192 0.000 1.274 884 S CA -0.486 57.626 58.200 -0.147 0.000 1.023 884 S CB 1.312 64.442 63.200 -0.115 0.000 0.962 884 S HN 0.808 nan 8.310 nan 0.000 0.523 885 L N 1.715 122.895 121.223 -0.072 0.000 2.021 885 L HA -0.169 4.171 4.340 0.001 0.000 0.215 885 L C 2.720 179.618 176.870 0.047 0.000 1.074 885 L CA 2.365 57.213 54.840 0.014 0.000 0.760 885 L CB -1.074 41.008 42.059 0.039 0.000 0.889 885 L HN 1.060 nan 8.230 nan 0.000 0.433 886 T N -4.612 109.940 114.554 -0.003 0.000 3.088 886 T HA 0.187 4.537 4.350 0.001 0.000 0.259 886 T C 1.274 175.932 174.700 -0.070 0.000 1.122 886 T CA 0.632 62.782 62.100 0.083 0.000 1.095 886 T CB 0.615 69.545 68.868 0.103 0.000 0.930 886 T HN 0.541 nan 8.240 nan 0.000 0.508 887 G N 0.774 109.268 108.800 -0.509 0.000 2.205 887 G HA2 -0.175 3.785 3.960 0.001 0.000 0.180 887 G HA3 -0.175 3.785 3.960 0.001 0.000 0.180 887 G C 0.008 174.342 174.900 -0.943 0.000 1.004 887 G CA -0.211 44.171 45.100 -1.198 0.000 0.670 887 G HN 0.700 nan 8.290 nan 0.000 0.496 888 K N 1.240 121.385 120.400 -0.424 0.000 2.550 888 K HA 0.270 4.591 4.320 0.001 0.000 0.280 888 K C 0.666 177.141 176.600 -0.207 0.000 0.987 888 K CA 0.175 56.336 56.287 -0.211 0.000 1.048 888 K CB 0.072 32.533 32.500 -0.065 0.000 0.879 888 K HN 0.105 nan 8.250 nan 0.000 0.491 889 I N 5.946 126.446 120.570 -0.117 0.000 2.315 889 I HA 0.170 4.340 4.170 0.001 0.000 0.291 889 I C -0.359 175.741 176.117 -0.029 0.000 1.006 889 I CA -0.726 60.534 61.300 -0.067 0.000 1.265 889 I CB 0.573 38.555 38.000 -0.030 0.000 1.387 889 I HN 0.475 nan 8.210 nan 0.000 0.475 890 L N 9.450 130.657 121.223 -0.027 0.000 2.322 890 L HA 0.573 4.913 4.340 0.001 0.000 0.279 890 L C -2.004 174.871 176.870 0.007 0.000 1.036 890 L CA -1.857 52.978 54.840 -0.008 0.000 0.807 890 L CB 1.134 43.186 42.059 -0.013 0.000 1.226 890 L HN 0.335 nan 8.230 nan 0.000 0.433 891 P HA 0.266 nan 4.420 nan 0.000 0.272 891 P C -0.885 176.430 177.300 0.025 0.000 1.223 891 P CA -0.151 62.962 63.100 0.023 0.000 0.784 891 P CB 1.296 33.010 31.700 0.023 0.000 0.923 892 V N -1.292 118.636 119.914 0.024 0.000 3.156 892 V HA 0.959 5.080 4.120 0.001 0.000 0.311 892 V C 0.003 176.102 176.094 0.009 0.000 1.208 892 V CA -0.722 61.598 62.300 0.033 0.000 1.063 892 V CB 1.414 33.257 31.823 0.034 0.000 1.098 892 V HN 0.689 nan 8.190 nan 0.000 0.452 893 G N -1.277 107.536 108.800 0.021 0.000 2.705 893 G HA2 0.612 4.572 3.960 0.001 0.000 0.299 893 G HA3 0.612 4.572 3.960 0.001 0.000 0.299 893 G C 0.726 175.408 174.900 -0.363 0.000 1.315 893 G CA -0.497 44.526 45.100 -0.127 0.000 1.045 893 G HN 2.427 nan 8.290 nan 0.000 0.517 894 G N -1.006 107.232 108.800 -0.935 0.000 2.246 894 G HA2 -0.214 3.746 3.960 0.001 0.000 0.273 894 G HA3 -0.214 3.746 3.960 0.001 0.000 0.273 894 G C 0.947 175.545 174.900 -0.503 0.000 1.055 894 G CA 0.294 44.704 45.100 -1.150 0.000 0.851 894 G HN 0.429 nan 8.290 nan 0.000 0.500 895 I N 0.364 120.730 120.570 -0.341 0.000 2.226 895 I HA -0.111 4.059 4.170 0.001 0.000 0.245 895 I C 2.594 178.618 176.117 -0.155 0.000 1.100 895 I CA 2.278 63.481 61.300 -0.162 0.000 1.374 895 I CB -0.790 37.166 38.000 -0.074 0.000 1.057 895 I HN 0.568 nan 8.210 nan 0.000 0.413 896 K N 1.208 121.484 120.400 -0.206 0.000 2.025 896 K HA -0.204 4.116 4.320 0.001 0.000 0.207 896 K C 1.939 178.452 176.600 -0.145 0.000 1.049 896 K CA 1.564 57.750 56.287 -0.167 0.000 0.933 896 K CB 0.070 32.475 32.500 -0.159 0.000 0.714 896 K HN 0.111 nan 8.250 nan 0.000 0.438 897 E N 0.785 120.863 120.200 -0.203 0.000 2.072 897 E HA -0.118 4.233 4.350 0.001 0.000 0.191 897 E C 1.849 178.404 176.600 -0.076 0.000 0.985 897 E CA 1.487 57.812 56.400 -0.124 0.000 0.801 897 E CB 0.129 29.743 29.700 -0.143 0.000 0.750 897 E HN 0.290 nan 8.360 nan 0.000 0.452 898 K N -0.512 119.826 120.400 -0.104 0.000 2.155 898 K HA 0.010 4.331 4.320 0.001 0.000 0.203 898 K C 1.939 178.516 176.600 -0.038 0.000 1.052 898 K CA 1.337 57.590 56.287 -0.058 0.000 0.948 898 K CB 0.093 32.554 32.500 -0.066 0.000 0.728 898 K HN 0.037 nan 8.250 nan 0.000 0.448 899 T N 1.372 115.903 114.554 -0.038 0.000 2.978 899 T HA 0.061 4.411 4.350 0.001 0.000 0.262 899 T C 1.821 176.512 174.700 -0.015 0.000 1.063 899 T CA 0.593 62.691 62.100 -0.003 0.000 1.140 899 T CB 0.004 68.876 68.868 0.006 0.000 0.886 899 T HN 0.096 nan 8.240 nan 0.000 0.470 900 I N 1.409 121.962 120.570 -0.028 0.000 2.252 900 I HA -0.164 4.007 4.170 0.001 0.000 0.245 900 I C 2.902 179.022 176.117 0.005 0.000 1.102 900 I CA 1.038 62.335 61.300 -0.006 0.000 1.385 900 I CB -0.413 37.583 38.000 -0.006 0.000 1.064 900 I HN 0.194 nan 8.210 nan 0.000 0.414 901 A N 0.809 123.627 122.820 -0.003 0.000 1.877 901 A HA -0.198 4.122 4.320 0.001 0.000 0.216 901 A C 2.556 180.134 177.584 -0.009 0.000 1.186 901 A CA 1.890 53.926 52.037 -0.002 0.000 0.620 901 A CB -0.913 18.083 19.000 -0.007 0.000 0.822 901 A HN 0.433 nan 8.150 nan 0.000 0.443 902 A N -0.469 122.340 122.820 -0.019 0.000 1.948 902 A HA -0.227 4.093 4.320 0.001 0.000 0.220 902 A C 2.127 179.708 177.584 -0.005 0.000 1.177 902 A CA 2.197 54.221 52.037 -0.021 0.000 0.636 902 A CB -0.452 18.532 19.000 -0.027 0.000 0.815 902 A HN 0.575 nan 8.150 nan 0.000 0.449 903 K N -0.624 119.778 120.400 0.003 0.000 2.001 903 K HA -0.111 4.209 4.320 0.001 0.000 0.208 903 K C 2.319 178.931 176.600 0.020 0.000 1.048 903 K CA 1.360 57.651 56.287 0.008 0.000 0.932 903 K CB -0.151 32.358 32.500 0.015 0.000 0.715 903 K HN 0.452 nan 8.250 nan 0.000 0.437 904 R N -0.135 120.383 120.500 0.029 0.000 2.096 904 R HA -0.077 4.263 4.340 0.001 0.000 0.235 904 R C 2.087 178.408 176.300 0.036 0.000 1.127 904 R CA 1.237 57.359 56.100 0.037 0.000 0.968 904 R CB -0.262 30.060 30.300 0.037 0.000 0.861 904 R HN 0.179 nan 8.270 nan 0.000 0.440 905 A N 0.471 123.309 122.820 0.031 0.000 2.239 905 A HA 0.158 4.478 4.320 0.001 0.000 0.209 905 A C 1.367 178.975 177.584 0.041 0.000 1.171 905 A CA 0.714 52.778 52.037 0.044 0.000 0.768 905 A CB -0.394 18.630 19.000 0.040 0.000 0.790 905 A HN 0.457 nan 8.150 nan 0.000 0.478 906 G N -0.738 108.077 108.800 0.025 0.000 2.246 906 G HA2 -0.181 3.780 3.960 0.001 0.000 0.273 906 G HA3 -0.181 3.780 3.960 0.001 0.000 0.273 906 G C 0.106 175.011 174.900 0.009 0.000 1.055 906 G CA 0.214 45.323 45.100 0.016 0.000 0.851 906 G HN 0.836 nan 8.290 nan 0.000 0.500 907 V N -0.581 119.333 119.914 0.001 0.000 2.834 907 V HA 0.655 4.775 4.120 0.001 0.000 0.301 907 V C 1.280 177.358 176.094 -0.026 0.000 1.066 907 V CA 0.745 63.037 62.300 -0.014 0.000 1.052 907 V CB 1.568 33.374 31.823 -0.028 0.000 1.021 907 V HN 0.342 nan 8.190 nan 0.000 0.480 908 T N 0.274 114.806 114.554 -0.037 0.000 3.009 908 T HA 0.135 4.485 4.350 0.001 0.000 0.267 908 T C -0.019 174.639 174.700 -0.070 0.000 0.942 908 T CA 0.084 62.156 62.100 -0.046 0.000 0.883 908 T CB 0.393 69.239 68.868 -0.037 0.000 1.192 908 T HN 0.689 nan 8.240 nan 0.000 0.524 909 C N 1.940 121.195 119.300 -0.075 0.000 2.408 909 C HA 0.857 5.317 4.460 0.001 0.000 0.321 909 C C -0.822 174.097 174.990 -0.118 0.000 1.245 909 C CA -1.073 57.881 59.018 -0.105 0.000 1.523 909 C CB -0.446 27.261 27.740 -0.055 0.000 2.178 909 C HN 0.606 nan 8.230 nan 0.000 0.488 910 I N 5.804 126.262 120.570 -0.187 0.000 2.582 910 I HA 0.695 4.865 4.170 0.001 0.000 0.292 910 I C -1.195 174.760 176.117 -0.269 0.000 1.066 910 I CA -0.388 60.793 61.300 -0.200 0.000 1.053 910 I CB 2.007 39.892 38.000 -0.192 0.000 1.241 910 I HN 0.479 nan 8.210 nan 0.000 0.421 911 V N 7.753 127.543 119.914 -0.207 0.000 2.487 911 V HA 0.588 4.708 4.120 0.001 0.000 0.298 911 V C -0.745 175.227 176.094 -0.204 0.000 1.028 911 V CA -0.543 61.627 62.300 -0.216 0.000 0.860 911 V CB 1.559 33.294 31.823 -0.147 0.000 0.991 911 V HN 0.432 nan 8.190 nan 0.000 0.427 912 L N 6.446 127.521 121.223 -0.246 0.000 2.393 912 L HA 0.725 5.065 4.340 0.001 0.000 0.260 912 L C -2.639 174.231 176.870 0.002 0.000 1.002 912 L CA -2.046 52.720 54.840 -0.122 0.000 0.818 912 L CB 2.595 44.572 42.059 -0.137 0.000 1.369 912 L HN 0.375 nan 8.230 nan 0.000 0.412 913 P HA 0.224 nan 4.420 nan 0.000 0.274 913 P C -0.124 177.275 177.300 0.164 0.000 1.237 913 P CA -0.292 62.857 63.100 0.081 0.000 0.793 913 P CB 0.716 32.444 31.700 0.047 0.000 0.977 914 A N 1.902 124.804 122.820 0.137 0.000 2.015 914 A HA -0.160 4.160 4.320 0.001 0.000 0.219 914 A C 1.587 179.193 177.584 0.036 0.000 1.163 914 A CA 1.493 53.602 52.037 0.119 0.000 0.646 914 A CB -0.967 18.088 19.000 0.092 0.000 0.806 914 A HN 0.626 nan 8.150 nan 0.000 0.448 915 E N -0.547 119.675 120.200 0.037 0.000 2.489 915 E HA 0.031 4.381 4.350 0.001 0.000 0.193 915 E C 0.415 177.027 176.600 0.019 0.000 1.057 915 E CA -0.075 56.333 56.400 0.014 0.000 0.866 915 E CB -0.067 29.643 29.700 0.016 0.000 0.916 915 E HN 0.694 nan 8.360 nan 0.000 0.500 916 N N 0.340 119.069 118.700 0.048 0.000 2.313 916 N HA 0.038 4.778 4.740 0.001 0.000 0.207 916 N C 1.124 176.675 175.510 0.069 0.000 1.141 916 N CA -0.060 53.029 53.050 0.064 0.000 0.830 916 N CB 0.380 38.922 38.487 0.092 0.000 1.008 916 N HN -0.010 nan 8.380 nan 0.000 0.481 917 K N 1.042 121.410 120.400 -0.052 0.000 2.007 917 K HA -0.136 4.185 4.320 0.001 0.000 0.206 917 K C 1.749 178.323 176.600 -0.044 0.000 1.047 917 K CA 1.208 57.327 56.287 -0.279 0.000 0.937 917 K CB 0.180 32.404 32.500 -0.460 0.000 0.718 917 K HN 0.087 nan 8.250 nan 0.000 0.438 918 K N 1.287 121.693 120.400 0.011 0.000 2.089 918 K HA -0.189 4.131 4.320 0.001 0.000 0.210 918 K C 1.491 178.131 176.600 0.066 0.000 1.048 918 K CA 2.096 58.422 56.287 0.066 0.000 0.926 918 K CB -0.689 31.827 32.500 0.028 0.000 0.714 918 K HN 0.130 nan 8.250 nan 0.000 0.448 919 D N -0.328 120.098 120.400 0.042 0.000 2.144 919 D HA -0.127 4.513 4.640 0.001 0.000 0.199 919 D C 1.678 177.990 176.300 0.020 0.000 0.984 919 D CA 0.998 55.010 54.000 0.019 0.000 0.834 919 D CB -0.217 40.588 40.800 0.008 0.000 0.955 919 D HN 0.213 nan 8.370 nan 0.000 0.465 920 F N 0.866 120.760 119.950 -0.094 0.000 2.060 920 F HA -0.234 4.293 4.527 0.001 0.000 0.295 920 F C 1.930 177.599 175.800 -0.218 0.000 1.120 920 F CA 1.298 59.194 58.000 -0.174 0.000 1.205 920 F CB -0.515 38.375 39.000 -0.183 0.000 0.986 920 F HN -0.107 nan 8.300 nan 0.000 0.470 921 Y N 0.771 121.142 120.300 0.118 0.000 2.639 921 Y HA -0.134 4.416 4.550 0.000 0.000 0.297 921 Y C 1.934 177.795 175.900 -0.066 0.000 1.151 921 Y CA 0.836 58.936 58.100 0.001 0.000 1.335 921 Y CB -1.061 37.438 38.460 0.065 0.000 0.994 921 Y HN 0.172 nan 8.280 nan 0.000 0.548 922 D N -0.058 120.359 120.400 0.028 0.000 2.347 922 D HA -0.005 4.635 4.640 0.001 0.000 0.215 922 D C 0.624 176.886 176.300 -0.064 0.000 0.976 922 D CA 0.470 54.464 54.000 -0.010 0.000 0.884 922 D CB 0.108 40.899 40.800 -0.015 0.000 0.915 922 D HN 0.275 nan 8.370 nan 0.000 0.526 923 L N 0.922 122.056 121.223 -0.148 0.000 2.453 923 L HA 0.296 4.636 4.340 0.001 0.000 0.261 923 L C 0.978 177.780 176.870 -0.114 0.000 1.179 923 L CA -0.904 53.833 54.840 -0.172 0.000 0.813 923 L CB 0.363 42.232 42.059 -0.316 0.000 1.110 923 L HN -0.113 nan 8.230 nan 0.000 0.466 924 A N 1.461 124.239 122.820 -0.070 0.000 2.586 924 A HA 0.183 4.503 4.320 0.001 0.000 0.231 924 A C 1.240 178.818 177.584 -0.010 0.000 1.055 924 A CA 0.602 52.630 52.037 -0.015 0.000 0.756 924 A CB 0.112 19.126 19.000 0.025 0.000 0.988 924 A HN 0.974 nan 8.150 nan 0.000 0.509 925 A N 1.606 124.444 122.820 0.030 0.000 1.930 925 A HA -0.021 4.299 4.320 0.001 0.000 0.217 925 A C 1.822 179.432 177.584 0.044 0.000 1.175 925 A CA 1.772 53.828 52.037 0.033 0.000 0.627 925 A CB -0.679 18.348 19.000 0.044 0.000 0.815 925 A HN 1.186 nan 8.150 nan 0.000 0.443 926 F N 0.759 120.689 119.950 -0.033 0.000 2.147 926 F HA -0.249 4.278 4.527 0.001 0.000 0.301 926 F C 1.912 177.688 175.800 -0.039 0.000 1.084 926 F CA 2.060 60.043 58.000 -0.029 0.000 1.268 926 F CB -0.122 38.861 39.000 -0.027 0.000 1.009 926 F HN 0.219 nan 8.300 nan 0.000 0.486 927 I N -0.737 119.889 120.570 0.093 0.000 2.333 927 I HA -0.227 3.943 4.170 0.001 0.000 0.246 927 I C 2.379 178.438 176.117 -0.097 0.000 1.106 927 I CA 1.683 62.980 61.300 -0.005 0.000 1.411 927 I CB -0.750 37.226 38.000 -0.041 0.000 1.082 927 I HN 0.268 nan 8.210 nan 0.000 0.420 928 T N -2.864 111.617 114.554 -0.121 0.000 3.031 928 T HA 0.110 4.460 4.350 0.001 0.000 0.254 928 T C 0.942 175.659 174.700 0.028 0.000 1.060 928 T CA -0.074 61.971 62.100 -0.091 0.000 1.135 928 T CB -0.096 68.607 68.868 -0.274 0.000 0.896 928 T HN 0.041 nan 8.240 nan 0.000 0.472 929 E N 1.345 121.535 120.200 -0.017 0.000 2.360 929 E HA 0.406 4.756 4.350 0.001 0.000 0.269 929 E C 1.137 177.706 176.600 -0.052 0.000 1.022 929 E CA 0.926 57.322 56.400 -0.007 0.000 0.887 929 E CB 0.961 30.643 29.700 -0.031 0.000 0.990 929 E HN 0.616 nan 8.360 nan 0.000 0.426 930 G N 2.477 111.261 108.800 -0.027 0.000 2.259 930 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 930 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 930 G C -0.122 174.761 174.900 -0.028 0.000 1.001 930 G CA -0.276 44.797 45.100 -0.045 0.000 0.627 930 G HN 0.390 nan 8.290 nan 0.000 0.501 931 L N 1.957 123.183 121.223 0.005 0.000 2.265 931 L HA 0.554 4.894 4.340 0.001 0.000 0.288 931 L C 0.535 177.363 176.870 -0.071 0.000 1.058 931 L CA -0.620 54.217 54.840 -0.004 0.000 0.809 931 L CB 1.483 43.596 42.059 0.090 0.000 1.179 931 L HN 0.316 nan 8.230 nan 0.000 0.429 932 E N 4.245 124.360 120.200 -0.141 0.000 2.070 932 E HA 0.324 4.675 4.350 0.001 0.000 0.282 932 E C -1.376 174.933 176.600 -0.485 0.000 1.104 932 E CA -0.359 55.885 56.400 -0.260 0.000 0.876 932 E CB 0.552 30.134 29.700 -0.198 0.000 1.055 932 E HN 0.418 nan 8.360 nan 0.000 0.401 933 V N 4.594 124.126 119.914 -0.635 0.000 2.459 933 V HA 0.355 4.476 4.120 0.001 0.000 0.295 933 V C -0.689 174.746 176.094 -1.098 0.000 1.029 933 V CA -0.897 60.857 62.300 -0.911 0.000 0.874 933 V CB 1.303 32.440 31.823 -1.144 0.000 0.985 933 V HN 0.652 nan 8.190 nan 0.000 0.438 934 H N 3.581 122.218 119.070 -0.721 0.000 2.489 934 H HA 0.667 5.224 4.556 0.001 0.000 0.343 934 H C -1.359 173.492 175.328 -0.796 0.000 1.086 934 H CA -0.409 55.288 56.048 -0.585 0.000 1.198 934 H CB 1.681 31.255 29.762 -0.313 0.000 1.490 934 H HN 0.571 nan 8.280 nan 0.000 0.504 935 F N 2.783 122.726 119.950 -0.013 0.000 2.402 935 F HA 0.388 4.915 4.527 0.000 0.000 0.355 935 F C 0.049 175.847 175.800 -0.003 0.000 1.123 935 F CA -1.002 56.973 58.000 -0.041 0.000 1.021 935 F CB 1.023 39.995 39.000 -0.048 0.000 1.160 935 F HN 0.276 nan 8.300 nan 0.000 0.451 936 V N -0.053 119.931 119.914 0.115 0.000 2.881 936 V HA 0.607 4.727 4.120 0.001 0.000 0.316 936 V C 0.067 176.211 176.094 0.082 0.000 1.070 936 V CA -0.573 61.772 62.300 0.075 0.000 0.976 936 V CB 2.190 34.015 31.823 0.005 0.000 1.038 936 V HN 0.816 nan 8.190 nan 0.000 0.446 937 E N -0.607 119.647 120.200 0.090 0.000 2.391 937 E HA 0.203 4.554 4.350 0.001 0.000 0.206 937 E C -0.163 176.510 176.600 0.121 0.000 0.851 937 E CA 0.029 56.486 56.400 0.095 0.000 1.059 937 E CB 0.559 30.319 29.700 0.099 0.000 1.065 937 E HN 0.803 nan 8.360 nan 0.000 0.512 938 H N -1.362 117.732 119.070 0.039 0.000 2.851 938 H HA 0.045 4.601 4.556 0.000 0.000 0.372 938 H C -0.318 175.059 175.328 0.083 0.000 1.158 938 H CA -0.526 55.556 56.048 0.058 0.000 1.159 938 H CB 1.259 31.072 29.762 0.085 0.000 1.757 938 H HN -0.026 nan 8.280 nan 0.000 0.546 939 Y N 5.168 125.313 120.300 -0.258 0.000 2.151 939 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 939 Y C 2.771 178.829 175.900 0.264 0.000 1.166 939 Y CA 2.666 60.757 58.100 -0.016 0.000 1.163 939 Y CB 0.078 38.510 38.460 -0.046 0.000 0.974 939 Y HN 0.687 nan 8.280 nan 0.000 0.511 940 R N 0.653 121.558 120.500 0.676 0.000 2.133 940 R HA -0.253 4.088 4.340 0.001 0.000 0.247 940 R C 1.648 178.097 176.300 0.247 0.000 1.151 940 R CA 2.236 58.687 56.100 0.584 0.000 0.971 940 R CB -1.027 29.605 30.300 0.554 0.000 0.866 940 R HN 0.509 nan 8.270 nan 0.000 0.447 941 E N 0.972 121.251 120.200 0.132 0.000 2.051 941 E HA -0.189 4.162 4.350 0.001 0.000 0.192 941 E C 2.195 178.715 176.600 -0.133 0.000 0.991 941 E CA 1.576 57.983 56.400 0.012 0.000 0.799 941 E CB -0.474 29.237 29.700 0.018 0.000 0.748 941 E HN 0.565 nan 8.360 nan 0.000 0.449 942 I N -0.229 120.171 120.570 -0.283 0.000 2.208 942 I HA -0.264 3.907 4.170 0.001 0.000 0.245 942 I C 2.226 178.094 176.117 -0.415 0.000 1.097 942 I CA 1.406 62.453 61.300 -0.422 0.000 1.363 942 I CB -0.411 37.277 38.000 -0.519 0.000 1.051 942 I HN -0.002 nan 8.210 nan 0.000 0.413 943 F N 2.256 121.856 119.950 -0.584 0.000 2.126 943 F HA -0.249 4.279 4.527 0.001 0.000 0.299 943 F C 2.075 177.923 175.800 0.079 0.000 1.096 943 F CA 2.191 60.089 58.000 -0.170 0.000 1.255 943 F CB -0.568 38.414 39.000 -0.030 0.000 0.997 943 F HN 0.154 nan 8.300 nan 0.000 0.479 944 D N 0.820 121.372 120.400 0.254 0.000 2.087 944 D HA -0.237 4.403 4.640 0.001 0.000 0.192 944 D C 2.468 178.718 176.300 -0.082 0.000 0.993 944 D CA 2.142 56.233 54.000 0.152 0.000 0.828 944 D CB -0.701 40.178 40.800 0.132 0.000 0.968 944 D HN 0.367 nan 8.370 nan 0.000 0.448 945 I N 1.128 121.583 120.570 -0.191 0.000 2.194 945 I HA -0.303 3.867 4.170 0.001 0.000 0.246 945 I C 2.334 178.261 176.117 -0.316 0.000 1.093 945 I CA 1.401 62.541 61.300 -0.266 0.000 1.355 945 I CB -0.158 37.637 38.000 -0.341 0.000 1.046 945 I HN -0.050 nan 8.210 nan 0.000 0.413 946 A N -0.424 122.109 122.820 -0.478 0.000 2.119 946 A HA 0.032 4.353 4.320 0.001 0.000 0.216 946 A C 0.451 177.415 177.584 -1.034 0.000 1.152 946 A CA 0.860 52.413 52.037 -0.807 0.000 0.708 946 A CB -0.198 18.141 19.000 -1.102 0.000 0.805 946 A HN 0.370 nan 8.150 nan 0.000 0.460 947 F N -0.392 119.336 119.950 -0.370 0.000 3.050 947 F HA 0.373 4.900 4.527 0.001 0.000 0.382 947 F C -2.670 173.027 175.800 -0.171 0.000 1.246 947 F CA -2.748 55.036 58.000 -0.361 0.000 1.217 947 F CB 0.739 39.266 39.000 -0.789 0.000 1.795 947 F HN -0.084 nan 8.300 nan 0.000 0.622 948 P HA 0.000 nan 4.420 nan 0.000 0.216 948 P CA 0.000 63.135 63.100 0.058 0.000 0.800 948 P CB 0.000 31.712 31.700 0.019 0.000 0.726