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 2qi9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIVXQLQDVA ESTRLGPLSG EVRAGEILHL VGPNGAGKST LLARXAGXTS DATA SEQUENCE GKGSIQFAGQ PLEAWSATKL ALHRAYLSQQ QTPPFATPVW HYLTLHQHDK DATA SEQUENCE TRTELLNDVA GALALDDKLG RSTNQLSGGE WQRVRLAAVV LQITPQANPA DATA SEQUENCE GQLLLLDEPX NSLDVAQQSA LDKILSALSQ QGLAIVXSSH DLNHTLRHAH DATA SEQUENCE RAWLLKGGKX LASGRREEVL TPPNLAQAYG XNFRRLDIEG HRXLISTI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 I N 3.929 124.533 120.570 0.057 0.000 2.505 3 I HA 0.313 4.484 4.170 0.003 0.000 0.287 3 I C -0.006 176.173 176.117 0.104 0.000 1.104 3 I CA -0.221 61.125 61.300 0.077 0.000 1.387 3 I CB 0.919 38.964 38.000 0.074 0.000 1.404 3 I HN 0.207 nan 8.210 nan 0.000 0.528 7 L N 0.911 122.176 121.223 0.070 0.000 2.365 7 L HA 0.703 5.045 4.340 0.003 0.000 0.273 7 L C -0.859 176.007 176.870 -0.007 0.000 1.000 7 L CA -1.074 53.788 54.840 0.036 0.000 0.819 7 L CB 1.797 43.887 42.059 0.053 0.000 1.284 7 L HN 0.532 nan 8.230 nan 0.000 0.418 8 Q N 1.653 121.449 119.800 -0.008 0.000 2.290 8 Q HA 0.329 4.671 4.340 0.003 0.000 0.269 8 Q C -1.004 174.981 176.000 -0.025 0.000 1.016 8 Q CA -0.505 55.284 55.803 -0.022 0.000 0.754 8 Q CB 1.781 30.514 28.738 -0.009 0.000 1.247 8 Q HN 0.545 nan 8.270 nan 0.000 0.451 9 D N 0.211 120.586 120.400 -0.041 0.000 2.837 9 D HA -0.147 4.495 4.640 0.003 0.000 0.230 9 D C -0.718 175.566 176.300 -0.027 0.000 1.152 9 D CA 0.552 54.530 54.000 -0.037 0.000 0.736 9 D CB -1.200 39.584 40.800 -0.026 0.000 1.084 9 D HN 0.312 nan 8.370 nan 0.000 0.429 10 V N -0.022 119.876 119.914 -0.027 0.000 2.493 10 V HA 0.402 4.524 4.120 0.003 0.000 0.292 10 V C 0.980 177.065 176.094 -0.015 0.000 1.016 10 V CA 0.922 63.213 62.300 -0.014 0.000 1.097 10 V CB 1.006 32.828 31.823 -0.002 0.000 0.947 10 V HN 0.441 nan 8.190 nan 0.000 0.479 11 A N 4.635 127.449 122.820 -0.011 0.000 2.606 11 A HA 0.779 5.101 4.320 0.003 0.000 0.293 11 A C -0.445 177.135 177.584 -0.006 0.000 1.082 11 A CA -0.642 51.389 52.037 -0.010 0.000 0.685 11 A CB 1.738 20.730 19.000 -0.014 0.000 1.284 11 A HN 0.778 nan 8.150 nan 0.000 0.408 12 E N 1.537 121.734 120.200 -0.005 0.000 3.132 12 E HA 0.503 4.854 4.350 0.003 0.000 0.241 12 E C 0.141 176.740 176.600 -0.002 0.000 1.196 12 E CA 0.371 56.770 56.400 -0.003 0.000 0.869 12 E CB 0.410 30.109 29.700 -0.001 0.000 1.387 12 E HN 1.203 nan 8.360 nan 0.000 0.393 13 S N 1.102 116.800 115.700 -0.003 0.000 3.469 13 S HA -0.288 4.184 4.470 0.003 0.000 0.628 13 S C 1.208 175.806 174.600 -0.004 0.000 2.687 13 S CA 1.663 59.861 58.200 -0.003 0.000 3.829 13 S CB -1.177 62.023 63.200 -0.001 0.000 0.258 13 S HN 0.624 nan 8.310 nan 0.000 1.222 14 T N 1.764 116.317 114.554 -0.003 0.000 3.035 14 T HA 0.019 4.370 4.350 0.003 0.000 0.268 14 T C 1.768 176.466 174.700 -0.003 0.000 1.109 14 T CA 1.644 63.742 62.100 -0.003 0.000 1.119 14 T CB -0.289 68.577 68.868 -0.002 0.000 0.900 14 T HN 0.531 nan 8.240 nan 0.000 0.503 15 R N 0.322 120.821 120.500 -0.000 0.000 2.161 15 R HA 0.290 4.632 4.340 0.003 0.000 0.213 15 R C 0.940 177.242 176.300 0.002 0.000 1.055 15 R CA 0.541 56.642 56.100 0.002 0.000 0.996 15 R CB 0.221 30.524 30.300 0.005 0.000 0.901 15 R HN 0.240 nan 8.270 nan 0.000 0.456 16 L N 1.460 122.683 121.223 0.001 0.000 2.594 16 L HA 0.401 4.743 4.340 0.003 0.000 0.245 16 L C -0.365 176.501 176.870 -0.007 0.000 1.460 16 L CA -0.707 54.135 54.840 0.002 0.000 0.865 16 L CB 0.849 42.912 42.059 0.007 0.000 1.131 16 L HN 0.194 nan 8.230 nan 0.000 0.506 17 G N 2.847 111.640 108.800 -0.012 0.000 2.349 17 G HA2 -0.021 3.941 3.960 0.003 0.000 0.232 17 G HA3 -0.021 3.941 3.960 0.003 0.000 0.232 17 G C -2.270 172.613 174.900 -0.028 0.000 1.240 17 G CA -0.549 44.540 45.100 -0.019 0.000 0.870 17 G HN 0.390 nan 8.290 nan 0.000 0.528 18 P HA -0.036 nan 4.420 nan 0.000 0.257 18 P C -0.303 176.955 177.300 -0.069 0.000 1.153 18 P CA 0.844 63.918 63.100 -0.043 0.000 0.762 18 P CB 0.318 31.995 31.700 -0.040 0.000 0.743 19 L N 2.471 123.643 121.223 -0.085 0.000 2.371 19 L HA 0.574 4.915 4.340 0.003 0.000 0.262 19 L C 0.323 177.088 176.870 -0.176 0.000 1.006 19 L CA -0.656 54.092 54.840 -0.152 0.000 0.818 19 L CB 2.313 44.274 42.059 -0.163 0.000 1.354 19 L HN 0.264 nan 8.230 nan 0.000 0.415 20 S N -0.238 115.303 115.700 -0.264 0.000 2.564 20 S HA 0.966 5.438 4.470 0.003 0.000 0.274 20 S C -0.435 173.939 174.600 -0.377 0.000 1.124 20 S CA -0.419 57.644 58.200 -0.229 0.000 0.869 20 S CB 2.439 65.553 63.200 -0.142 0.000 1.105 20 S HN 1.035 nan 8.310 nan 0.000 0.472 21 G N 1.049 109.708 108.800 -0.234 0.000 2.320 21 G HA2 0.494 4.456 3.960 0.003 0.000 0.297 21 G HA3 0.494 4.456 3.960 0.003 0.000 0.297 21 G C -2.498 172.474 174.900 0.121 0.000 1.344 21 G CA -0.857 44.141 45.100 -0.171 0.000 0.851 21 G HN 0.632 nan 8.290 nan 0.000 0.567 22 E N -1.367 118.996 120.200 0.272 0.000 2.369 22 E HA 0.666 5.017 4.350 0.003 0.000 0.270 22 E C -1.248 175.521 176.600 0.282 0.000 0.909 22 E CA -1.125 55.420 56.400 0.241 0.000 0.775 22 E CB 3.084 32.869 29.700 0.142 0.000 1.270 22 E HN 0.390 nan 8.360 nan 0.000 0.445 23 V N 1.695 121.710 119.914 0.168 0.000 2.409 23 V HA 0.415 4.537 4.120 0.003 0.000 0.291 23 V C -0.320 175.816 176.094 0.071 0.000 1.020 23 V CA -0.849 61.500 62.300 0.082 0.000 0.848 23 V CB 1.169 32.997 31.823 0.009 0.000 0.990 23 V HN 0.548 nan 8.190 nan 0.000 0.430 24 R N 2.837 123.366 120.500 0.048 0.000 2.428 24 R HA 0.750 5.092 4.340 0.003 0.000 0.294 24 R C 0.181 176.492 176.300 0.019 0.000 1.000 24 R CA -0.480 55.641 56.100 0.034 0.000 0.960 24 R CB 1.579 31.887 30.300 0.014 0.000 1.076 24 R HN 0.826 nan 8.270 nan 0.000 0.475 25 A N 1.237 124.076 122.820 0.031 0.000 2.531 25 A HA 0.369 4.691 4.320 0.003 0.000 0.236 25 A C 1.333 178.913 177.584 -0.006 0.000 1.062 25 A CA 0.773 52.830 52.037 0.032 0.000 0.760 25 A CB -0.395 18.632 19.000 0.045 0.000 0.995 25 A HN 0.971 nan 8.150 nan 0.000 0.501 26 G N 1.100 109.903 108.800 0.005 0.000 2.189 26 G HA2 -0.224 3.737 3.960 0.003 0.000 0.267 26 G HA3 -0.224 3.737 3.960 0.003 0.000 0.267 26 G C 0.013 174.871 174.900 -0.071 0.000 0.975 26 G CA 0.781 45.871 45.100 -0.017 0.000 0.644 26 G HN 0.913 nan 8.290 nan 0.000 0.537 27 E N -0.388 119.773 120.200 -0.066 0.000 2.191 27 E HA 0.605 4.957 4.350 0.003 0.000 0.274 27 E C 0.003 176.713 176.600 0.183 0.000 0.948 27 E CA -0.904 55.460 56.400 -0.060 0.000 0.802 27 E CB 1.689 31.317 29.700 -0.119 0.000 1.137 27 E HN 0.287 nan 8.360 nan 0.000 0.397 28 I N 3.472 124.328 120.570 0.476 0.000 2.304 28 I HA 0.163 4.335 4.170 0.003 0.000 0.291 28 I C -0.669 175.483 176.117 0.059 0.000 1.018 28 I CA -0.702 60.700 61.300 0.170 0.000 1.260 28 I CB 0.628 38.657 38.000 0.048 0.000 1.390 28 I HN 0.218 nan 8.210 nan 0.000 0.475 29 L N 7.853 129.082 121.223 0.011 0.000 2.313 29 L HA 0.466 4.808 4.340 0.003 0.000 0.283 29 L C -0.831 176.054 176.870 0.026 0.000 1.013 29 L CA -0.008 54.777 54.840 -0.093 0.000 0.816 29 L CB 0.965 42.847 42.059 -0.294 0.000 1.236 29 L HN 0.460 nan 8.230 nan 0.000 0.419 30 H N 5.058 124.047 119.070 -0.134 0.000 2.479 30 H HA 0.518 5.076 4.556 0.003 0.000 0.335 30 H C -0.955 174.314 175.328 -0.098 0.000 1.142 30 H CA -1.077 54.922 56.048 -0.081 0.000 1.234 30 H CB 1.803 31.565 29.762 -0.001 0.000 1.503 30 H HN 0.498 nan 8.280 nan 0.000 0.510 31 L N 3.731 124.971 121.223 0.028 0.000 2.272 31 L HA 0.388 4.730 4.340 0.003 0.000 0.289 31 L C -0.629 176.286 176.870 0.075 0.000 1.032 31 L CA -0.776 54.095 54.840 0.051 0.000 0.810 31 L CB 1.322 43.397 42.059 0.026 0.000 1.205 31 L HN 0.245 nan 8.230 nan 0.000 0.422 32 V N 1.736 121.719 119.914 0.114 0.000 2.769 32 V HA 1.000 5.122 4.120 0.003 0.000 0.312 32 V C 0.315 176.458 176.094 0.081 0.000 1.061 32 V CA -0.484 61.888 62.300 0.120 0.000 0.931 32 V CB 1.678 33.588 31.823 0.145 0.000 1.010 32 V HN 0.977 nan 8.190 nan 0.000 0.433 33 G N 3.669 112.517 108.800 0.080 0.000 2.350 33 G HA2 0.385 4.347 3.960 0.003 0.000 0.304 33 G HA3 0.385 4.347 3.960 0.003 0.000 0.304 33 G C -3.478 171.346 174.900 -0.126 0.000 1.421 33 G CA -0.611 44.386 45.100 -0.171 0.000 0.934 33 G HN 0.595 nan 8.290 nan 0.000 0.632 34 P HA 0.229 nan 4.420 nan 0.000 0.275 34 P C -0.370 176.937 177.300 0.011 0.000 1.266 34 P CA -0.560 62.513 63.100 -0.045 0.000 0.793 34 P CB 0.595 32.217 31.700 -0.130 0.000 1.074 35 N N -0.408 118.325 118.700 0.055 0.000 2.412 35 N HA 0.188 4.930 4.740 0.003 0.000 0.254 35 N C 1.546 177.064 175.510 0.014 0.000 1.232 35 N CA 1.651 54.723 53.050 0.038 0.000 0.880 35 N CB -0.605 37.909 38.487 0.045 0.000 1.076 35 N HN 0.799 nan 8.380 nan 0.000 0.458 36 G N 0.302 109.109 108.800 0.012 0.000 2.176 36 G HA2 -0.297 3.665 3.960 0.003 0.000 0.253 36 G HA3 -0.297 3.665 3.960 0.003 0.000 0.253 36 G C 0.917 175.814 174.900 -0.004 0.000 0.979 36 G CA 0.560 45.663 45.100 0.005 0.000 0.641 36 G HN 0.784 nan 8.290 nan 0.000 0.530 37 A N -0.104 122.710 122.820 -0.010 0.000 2.119 37 A HA 0.503 4.825 4.320 0.003 0.000 0.217 37 A C 2.631 180.217 177.584 0.004 0.000 1.153 37 A CA 2.174 54.200 52.037 -0.019 0.000 0.692 37 A CB -0.455 18.523 19.000 -0.036 0.000 0.799 37 A HN 2.515 nan 8.150 nan 0.000 0.458 38 G N -0.980 107.828 108.800 0.014 0.000 2.134 38 G HA2 -0.226 3.736 3.960 0.003 0.000 0.209 38 G HA3 -0.226 3.736 3.960 0.003 0.000 0.209 38 G C 0.777 175.701 174.900 0.039 0.000 0.993 38 G CA 0.559 45.673 45.100 0.024 0.000 0.669 38 G HN 0.505 nan 8.290 nan 0.000 0.519 39 K N 0.417 120.841 120.400 0.039 0.000 2.057 39 K HA 0.026 4.348 4.320 0.003 0.000 0.206 39 K C 2.610 179.237 176.600 0.044 0.000 1.050 39 K CA 1.503 57.818 56.287 0.047 0.000 0.935 39 K CB -0.236 32.285 32.500 0.036 0.000 0.715 39 K HN 0.290 nan 8.250 nan 0.000 0.439 40 S N 0.703 116.427 115.700 0.040 0.000 2.356 40 S HA -0.134 4.338 4.470 0.003 0.000 0.223 40 S C 2.095 176.728 174.600 0.056 0.000 1.032 40 S CA 1.693 59.925 58.200 0.055 0.000 1.005 40 S CB -0.385 62.844 63.200 0.048 0.000 0.867 40 S HN 0.321 nan 8.310 nan 0.000 0.449 41 T N 2.555 117.132 114.554 0.038 0.000 2.720 41 T HA -0.101 4.251 4.350 0.003 0.000 0.268 41 T C 1.759 176.468 174.700 0.016 0.000 1.037 41 T CA 1.316 63.430 62.100 0.023 0.000 1.144 41 T CB -0.441 68.438 68.868 0.019 0.000 0.864 41 T HN 0.197 nan 8.240 nan 0.000 0.444 42 L N 0.686 121.930 121.223 0.035 0.000 2.027 42 L HA 0.078 4.420 4.340 0.003 0.000 0.206 42 L C 2.157 179.038 176.870 0.019 0.000 1.074 42 L CA 1.553 56.420 54.840 0.046 0.000 0.745 42 L CB -0.702 41.416 42.059 0.099 0.000 0.898 42 L HN 0.245 nan 8.230 nan 0.000 0.433 43 L N -0.476 120.764 121.223 0.029 0.000 2.017 43 L HA -0.204 4.138 4.340 0.003 0.000 0.208 43 L C 2.691 179.516 176.870 -0.075 0.000 1.073 43 L CA 1.348 56.203 54.840 0.025 0.000 0.745 43 L CB -0.924 41.209 42.059 0.123 0.000 0.894 43 L HN 0.390 nan 8.230 nan 0.000 0.432 44 A N -0.403 122.362 122.820 -0.092 0.000 1.940 44 A HA -0.186 4.136 4.320 0.003 0.000 0.219 44 A C 1.701 179.122 177.584 -0.272 0.000 1.176 44 A CA 0.942 52.789 52.037 -0.315 0.000 0.631 44 A CB -0.386 18.533 19.000 -0.135 0.000 0.814 44 A HN 0.248 nan 8.150 nan 0.000 0.446 51 S N -0.638 115.043 115.700 -0.031 0.000 2.618 51 S HA 1.022 5.493 4.470 0.003 0.000 0.277 51 S C -0.169 174.423 174.600 -0.013 0.000 1.138 51 S CA 0.123 58.312 58.200 -0.020 0.000 0.844 51 S CB 2.006 65.201 63.200 -0.009 0.000 1.127 51 S HN 1.740 nan 8.310 nan 0.000 0.474 52 G N 0.647 109.442 108.800 -0.008 0.000 2.360 52 G HA2 0.338 4.300 3.960 0.003 0.000 0.276 52 G HA3 0.338 4.300 3.960 0.003 0.000 0.276 52 G C -1.799 173.099 174.900 -0.003 0.000 1.256 52 G CA -0.959 44.138 45.100 -0.005 0.000 0.890 52 G HN 0.673 nan 8.290 nan 0.000 0.486 53 K N 0.643 121.041 120.400 -0.004 0.000 2.414 53 K HA 0.511 4.833 4.320 0.003 0.000 0.272 53 K C 0.742 177.340 176.600 -0.005 0.000 0.993 53 K CA 1.135 57.420 56.287 -0.004 0.000 0.964 53 K CB 0.391 32.888 32.500 -0.006 0.000 0.925 53 K HN 2.138 nan 8.250 nan 0.000 0.487 54 G N 0.867 109.665 108.800 -0.003 0.000 2.730 54 G HA2 -0.186 3.776 3.960 0.003 0.000 0.686 54 G HA3 -0.186 3.776 3.960 0.003 0.000 0.686 54 G C -0.665 174.237 174.900 0.004 0.000 1.343 54 G CA -0.277 44.822 45.100 -0.003 0.000 0.826 54 G HN 0.759 nan 8.290 nan 0.000 0.582 55 S N -0.675 115.030 115.700 0.008 0.000 2.536 55 S HA 0.866 5.338 4.470 0.003 0.000 0.298 55 S C -0.297 174.317 174.600 0.024 0.000 1.083 55 S CA -0.870 57.342 58.200 0.019 0.000 0.995 55 S CB 2.271 65.486 63.200 0.026 0.000 1.058 55 S HN 1.084 nan 8.310 nan 0.000 0.488 56 I N 1.295 121.885 120.570 0.033 0.000 2.545 56 I HA 0.402 4.574 4.170 0.003 0.000 0.292 56 I C -0.981 175.181 176.117 0.075 0.000 1.040 56 I CA -0.715 60.607 61.300 0.037 0.000 1.068 56 I CB 2.315 40.314 38.000 -0.001 0.000 1.251 56 I HN 0.586 nan 8.210 nan 0.000 0.424 57 Q N 4.765 124.628 119.800 0.104 0.000 2.333 57 Q HA 0.477 4.818 4.340 0.003 0.000 0.268 57 Q C -1.296 174.857 176.000 0.254 0.000 1.007 57 Q CA -0.405 55.503 55.803 0.175 0.000 0.810 57 Q CB 2.524 31.349 28.738 0.145 0.000 1.264 57 Q HN 0.403 nan 8.270 nan 0.000 0.452 58 F N 2.007 122.024 119.950 0.111 0.000 2.426 58 F HA 0.597 5.125 4.527 0.003 0.000 0.348 58 F C 0.245 176.255 175.800 0.351 0.000 1.124 58 F CA -1.158 56.867 58.000 0.043 0.000 1.008 58 F CB 0.864 39.594 39.000 -0.449 0.000 1.139 58 F HN 0.770 nan 8.300 nan 0.000 0.452 59 A N 4.066 127.070 122.820 0.306 0.000 2.822 59 A HA 0.096 4.417 4.320 0.003 0.000 0.287 59 A C 1.657 179.299 177.584 0.097 0.000 1.479 59 A CA 1.526 53.620 52.037 0.094 0.000 0.779 59 A CB -2.070 16.872 19.000 -0.096 0.000 1.022 59 A HN 2.572 nan 8.150 nan 0.000 0.532 60 G N -2.924 105.961 108.800 0.141 0.000 2.284 60 G HA2 -0.232 3.730 3.960 0.003 0.000 0.247 60 G HA3 -0.232 3.730 3.960 0.003 0.000 0.247 60 G C 0.023 174.979 174.900 0.094 0.000 1.012 60 G CA 0.896 46.048 45.100 0.087 0.000 0.618 60 G HN 1.408 nan 8.290 nan 0.000 0.521 61 Q N 1.228 121.122 119.800 0.157 0.000 2.274 61 Q HA 0.462 4.804 4.340 0.003 0.000 0.260 61 Q C -2.454 173.727 176.000 0.302 0.000 0.974 61 Q CA -2.070 53.819 55.803 0.144 0.000 0.876 61 Q CB 2.236 30.944 28.738 -0.050 0.000 1.297 61 Q HN 0.312 nan 8.270 nan 0.000 0.446 62 P HA -0.081 nan 4.420 nan 0.000 0.265 62 P C 0.854 178.347 177.300 0.322 0.000 1.193 62 P CA -0.182 63.039 63.100 0.202 0.000 0.765 62 P CB 0.840 32.611 31.700 0.120 0.000 0.823 63 L N 3.826 125.193 121.223 0.240 0.000 2.051 63 L HA -0.239 4.103 4.340 0.003 0.000 0.214 63 L C 2.101 179.118 176.870 0.245 0.000 1.076 63 L CA 2.116 57.069 54.840 0.188 0.000 0.758 63 L CB -1.295 40.773 42.059 0.015 0.000 0.890 63 L HN 0.343 nan 8.230 nan 0.000 0.433 64 E N -0.831 119.469 120.200 0.167 0.000 2.265 64 E HA -0.117 4.235 4.350 0.003 0.000 0.196 64 E C 2.017 178.709 176.600 0.153 0.000 0.996 64 E CA 1.020 57.498 56.400 0.130 0.000 0.832 64 E CB -0.415 29.333 29.700 0.080 0.000 0.756 64 E HN 0.564 nan 8.360 nan 0.000 0.491 65 A N -0.202 122.735 122.820 0.194 0.000 2.208 65 A HA 0.035 4.357 4.320 0.003 0.000 0.209 65 A C -0.137 177.506 177.584 0.098 0.000 1.161 65 A CA -0.108 51.993 52.037 0.107 0.000 0.782 65 A CB -0.220 18.804 19.000 0.039 0.000 0.816 65 A HN 0.151 nan 8.150 nan 0.000 0.477 66 W N 0.751 122.060 121.300 0.014 0.000 2.313 66 W HA 0.479 5.140 4.660 0.002 0.000 0.328 66 W C 0.765 177.298 176.519 0.023 0.000 1.197 66 W CA -0.024 57.330 57.345 0.016 0.000 1.235 66 W CB 0.902 30.392 29.460 0.051 0.000 1.158 66 W HN 0.181 nan 8.180 nan 0.000 0.578 67 S N 1.207 117.056 115.700 0.249 0.000 2.578 67 S HA 0.593 5.065 4.470 0.003 0.000 0.283 67 S C 0.936 175.654 174.600 0.197 0.000 1.195 67 S CA -0.277 58.021 58.200 0.163 0.000 1.050 67 S CB 1.670 64.924 63.200 0.090 0.000 1.012 67 S HN 0.707 nan 8.310 nan 0.000 0.511 68 A N 2.929 125.830 122.820 0.135 0.000 1.927 68 A HA -0.103 4.219 4.320 0.003 0.000 0.220 68 A C 2.196 179.857 177.584 0.130 0.000 1.185 68 A CA 2.515 54.622 52.037 0.116 0.000 0.639 68 A CB -1.929 17.115 19.000 0.074 0.000 0.820 68 A HN 0.898 nan 8.150 nan 0.000 0.451 69 T N -0.923 113.699 114.554 0.113 0.000 2.746 69 T HA -0.122 4.230 4.350 0.003 0.000 0.267 69 T C 1.985 176.767 174.700 0.137 0.000 1.039 69 T CA 1.694 63.855 62.100 0.102 0.000 1.142 69 T CB -0.138 68.769 68.868 0.066 0.000 0.866 69 T HN 0.624 nan 8.240 nan 0.000 0.444 70 K N 0.508 121.024 120.400 0.194 0.000 2.155 70 K HA 0.098 4.419 4.320 0.003 0.000 0.203 70 K C 2.226 179.133 176.600 0.511 0.000 1.052 70 K CA 0.600 57.063 56.287 0.293 0.000 0.948 70 K CB -0.170 32.471 32.500 0.234 0.000 0.728 70 K HN 0.279 nan 8.250 nan 0.000 0.448 71 L N 0.539 122.039 121.223 0.463 0.000 2.017 71 L HA -0.157 4.185 4.340 0.003 0.000 0.208 71 L C 2.449 179.477 176.870 0.264 0.000 1.073 71 L CA 1.316 56.364 54.840 0.346 0.000 0.745 71 L CB -0.553 41.611 42.059 0.174 0.000 0.894 71 L HN 0.277 nan 8.230 nan 0.000 0.432 72 A N -0.380 122.562 122.820 0.203 0.000 2.131 72 A HA -0.168 4.154 4.320 0.003 0.000 0.220 72 A C 2.126 179.827 177.584 0.195 0.000 1.158 72 A CA 1.355 53.508 52.037 0.194 0.000 0.665 72 A CB -0.495 18.617 19.000 0.186 0.000 0.795 72 A HN 0.453 nan 8.150 nan 0.000 0.460 73 L N -2.444 118.812 121.223 0.055 0.000 2.253 73 L HA 0.036 4.378 4.340 0.003 0.000 0.205 73 L C 2.208 178.983 176.870 -0.158 0.000 1.078 73 L CA 0.654 55.345 54.840 -0.248 0.000 0.805 73 L CB -0.439 41.388 42.059 -0.386 0.000 0.963 73 L HN 0.448 nan 8.230 nan 0.000 0.459 74 H N -0.876 118.288 119.070 0.158 0.000 2.595 74 H HA 0.220 4.779 4.556 0.004 0.000 0.265 74 H C 0.528 176.033 175.328 0.296 0.000 0.953 74 H CA 0.146 56.313 56.048 0.198 0.000 1.197 74 H CB 0.840 30.690 29.762 0.145 0.000 1.438 74 H HN 0.033 nan 8.280 nan 0.000 0.531 75 R N 1.230 121.936 120.500 0.343 0.000 2.725 75 R HA 0.610 4.952 4.340 0.003 0.000 0.277 75 R C -1.798 174.591 176.300 0.149 0.000 0.987 75 R CA -0.609 55.616 56.100 0.208 0.000 0.901 75 R CB 1.973 32.326 30.300 0.089 0.000 1.207 75 R HN 0.070 nan 8.270 nan 0.000 0.463 76 A N 3.221 126.108 122.820 0.111 0.000 2.386 76 A HA 0.656 4.978 4.320 0.003 0.000 0.311 76 A C -2.073 175.593 177.584 0.137 0.000 1.068 76 A CA -0.616 51.492 52.037 0.118 0.000 0.743 76 A CB 1.377 20.430 19.000 0.087 0.000 1.258 76 A HN 0.678 nan 8.150 nan 0.000 0.429 77 Y N 1.670 121.964 120.300 -0.010 0.000 2.442 77 Y HA 0.661 5.212 4.550 0.003 0.000 0.344 77 Y C -1.622 174.261 175.900 -0.028 0.000 0.976 77 Y CA -1.207 56.873 58.100 -0.033 0.000 1.040 77 Y CB 1.684 40.121 38.460 -0.037 0.000 1.228 77 Y HN 0.662 nan 8.280 nan 0.000 0.451 78 L N 7.032 127.789 121.223 -0.778 0.000 2.377 78 L HA 0.441 4.783 4.340 0.003 0.000 0.270 78 L C -0.333 175.985 176.870 -0.919 0.000 0.991 78 L CA -0.450 53.974 54.840 -0.694 0.000 0.851 78 L CB 1.259 43.096 42.059 -0.369 0.000 1.218 78 L HN 0.939 nan 8.230 nan 0.000 0.420 79 S N 2.417 117.617 115.700 -0.835 0.000 2.608 79 S HA 0.108 4.580 4.470 0.003 0.000 0.261 79 S C 0.891 175.351 174.600 -0.235 0.000 1.314 79 S CA -0.407 57.532 58.200 -0.435 0.000 0.992 79 S CB 1.073 64.195 63.200 -0.131 0.000 0.935 79 S HN 0.755 nan 8.310 nan 0.000 0.564 80 Q N -0.458 119.272 119.800 -0.116 0.000 2.230 80 Q HA 0.052 4.394 4.340 0.003 0.000 0.202 80 Q C 0.659 176.618 176.000 -0.068 0.000 0.963 80 Q CA 0.707 56.453 55.803 -0.095 0.000 0.866 80 Q CB -0.080 28.625 28.738 -0.054 0.000 0.931 80 Q HN 0.803 nan 8.270 nan 0.000 0.452 81 Q N 0.050 119.833 119.800 -0.029 0.000 2.345 81 Q HA 0.349 4.691 4.340 0.003 0.000 0.275 81 Q C -1.792 174.248 176.000 0.066 0.000 1.063 81 Q CA -0.529 55.288 55.803 0.022 0.000 0.819 81 Q CB 2.153 30.914 28.738 0.038 0.000 1.356 81 Q HN 0.163 nan 8.270 nan 0.000 0.418 82 Q N 1.796 121.689 119.800 0.156 0.000 2.371 82 Q HA 0.254 4.596 4.340 0.003 0.000 0.244 82 Q C -1.498 174.706 176.000 0.341 0.000 0.882 82 Q CA -0.426 55.514 55.803 0.229 0.000 0.866 82 Q CB 2.431 31.313 28.738 0.239 0.000 1.399 82 Q HN 0.669 nan 8.270 nan 0.000 0.432 83 T N 5.075 119.734 114.554 0.176 0.000 2.871 83 T HA 0.101 4.453 4.350 0.003 0.000 0.296 83 T C -2.031 172.654 174.700 -0.026 0.000 0.998 83 T CA -0.485 61.651 62.100 0.060 0.000 1.162 83 T CB -0.050 68.839 68.868 0.035 0.000 0.947 83 T HN 0.303 nan 8.240 nan 0.000 0.536 84 P HA 0.163 nan 4.420 nan 0.000 0.268 84 P C -2.520 174.529 177.300 -0.418 0.000 1.205 84 P CA -1.379 61.166 63.100 -0.926 0.000 0.771 84 P CB -0.151 30.537 31.700 -1.686 0.000 0.858 85 P HA 0.089 nan 4.420 nan 0.000 0.271 85 P C -0.320 176.852 177.300 -0.212 0.000 1.218 85 P CA -0.062 62.915 63.100 -0.205 0.000 0.780 85 P CB 0.218 31.850 31.700 -0.114 0.000 0.901 86 F N -0.388 119.508 119.950 -0.090 0.000 2.375 86 F HA 0.576 5.105 4.527 0.004 0.000 0.333 86 F C 1.120 176.889 175.800 -0.052 0.000 1.104 86 F CA -0.682 57.267 58.000 -0.085 0.000 1.149 86 F CB -0.303 38.658 39.000 -0.066 0.000 1.190 86 F HN 0.610 nan 8.300 nan 0.000 0.533 87 A N 1.171 124.080 122.820 0.148 0.000 2.910 87 A HA -0.216 4.106 4.320 0.003 0.000 0.267 87 A C 0.480 178.058 177.584 -0.011 0.000 1.310 87 A CA 1.408 53.501 52.037 0.092 0.000 0.934 87 A CB -2.924 16.199 19.000 0.205 0.000 1.057 87 A HN 0.942 nan 8.150 nan 0.000 0.742 88 T N 2.791 117.308 114.554 -0.061 0.000 2.744 88 T HA 0.540 4.892 4.350 0.003 0.000 0.291 88 T C -2.307 172.375 174.700 -0.030 0.000 0.957 88 T CA -0.820 61.261 62.100 -0.032 0.000 1.002 88 T CB 1.692 70.559 68.868 -0.002 0.000 0.919 88 T HN 0.379 nan 8.240 nan 0.000 0.468 89 P HA 0.161 nan 4.420 nan 0.000 0.275 89 P C 1.176 178.430 177.300 -0.077 0.000 1.227 89 P CA -0.344 62.728 63.100 -0.048 0.000 0.781 89 P CB 1.045 32.735 31.700 -0.017 0.000 0.906 90 V N 3.672 123.619 119.914 0.055 0.000 2.252 90 V HA -0.261 3.861 4.120 0.003 0.000 0.255 90 V C 2.368 178.555 176.094 0.156 0.000 1.071 90 V CA 2.687 65.058 62.300 0.118 0.000 1.050 90 V CB -1.572 30.339 31.823 0.145 0.000 0.654 90 V HN 0.762 nan 8.190 nan 0.000 0.448 91 W N 0.626 122.016 121.300 0.149 0.000 2.374 91 W HA -0.253 4.409 4.660 0.004 0.000 0.288 91 W C 2.241 178.871 176.519 0.185 0.000 1.218 91 W CA 1.641 59.070 57.345 0.139 0.000 1.245 91 W CB -1.250 28.271 29.460 0.102 0.000 1.126 91 W HN 0.453 nan 8.180 nan 0.000 0.545 92 H N -0.128 118.319 119.070 -1.039 0.000 2.363 92 H HA -0.184 4.373 4.556 0.002 0.000 0.301 92 H C 2.154 177.303 175.328 -0.297 0.000 1.074 92 H CA 2.280 57.748 56.048 -0.967 0.000 1.354 92 H CB -1.261 27.834 29.762 -1.111 0.000 1.397 92 H HN 0.148 nan 8.280 nan 0.000 0.516 93 Y N 0.485 120.613 120.300 -0.287 0.000 2.207 93 Y HA -0.194 4.358 4.550 0.003 0.000 0.287 93 Y C 2.015 177.911 175.900 -0.007 0.000 1.156 93 Y CA 1.760 59.780 58.100 -0.133 0.000 1.182 93 Y CB -0.239 38.228 38.460 0.012 0.000 0.979 93 Y HN 0.216 nan 8.280 nan 0.000 0.521 94 L N -0.665 120.628 121.223 0.116 0.000 2.072 94 L HA -0.154 4.188 4.340 0.003 0.000 0.205 94 L C 2.629 179.508 176.870 0.015 0.000 1.079 94 L CA 1.601 56.483 54.840 0.070 0.000 0.752 94 L CB -1.167 40.968 42.059 0.128 0.000 0.906 94 L HN 0.327 nan 8.230 nan 0.000 0.436 95 T N -1.516 113.039 114.554 0.000 0.000 2.746 95 T HA -0.173 4.179 4.350 0.003 0.000 0.267 95 T C 1.853 176.483 174.700 -0.117 0.000 1.039 95 T CA 0.939 63.038 62.100 -0.002 0.000 1.142 95 T CB -0.684 68.240 68.868 0.093 0.000 0.866 95 T HN 0.214 nan 8.240 nan 0.000 0.444 96 L N 0.308 121.374 121.223 -0.261 0.000 2.349 96 L HA -0.092 4.249 4.340 0.003 0.000 0.220 96 L C 2.667 179.296 176.870 -0.401 0.000 1.130 96 L CA 1.263 55.890 54.840 -0.355 0.000 0.791 96 L CB -0.717 41.037 42.059 -0.509 0.000 0.918 96 L HN 0.474 nan 8.230 nan 0.000 0.444 97 H N -1.067 117.812 119.070 -0.318 0.000 2.575 97 H HA 0.171 4.729 4.556 0.002 0.000 0.267 97 H C 0.456 175.571 175.328 -0.355 0.000 0.966 97 H CA 0.019 55.875 56.048 -0.320 0.000 1.165 97 H CB 0.507 30.092 29.762 -0.295 0.000 1.433 97 H HN 0.447 nan 8.280 nan 0.000 0.544 98 Q N 0.610 120.300 119.800 -0.184 0.000 2.256 98 Q HA 0.085 4.427 4.340 0.003 0.000 0.254 98 Q C 0.548 176.415 176.000 -0.221 0.000 0.916 98 Q CA -0.435 55.257 55.803 -0.186 0.000 0.932 98 Q CB 1.291 29.999 28.738 -0.050 0.000 1.207 98 Q HN 0.411 nan 8.270 nan 0.000 0.426 99 H N 0.553 119.621 119.070 -0.003 0.000 2.436 99 H HA -0.032 4.525 4.556 0.002 0.000 0.294 99 H C -0.042 175.285 175.328 -0.001 0.000 1.048 99 H CA 0.896 56.938 56.048 -0.010 0.000 1.353 99 H CB 0.600 30.354 29.762 -0.013 0.000 1.414 99 H HN 0.526 nan 8.280 nan 0.000 0.536 100 D N 1.143 121.604 120.400 0.100 0.000 2.479 100 D HA 0.064 4.706 4.640 0.003 0.000 0.247 100 D C 0.343 176.670 176.300 0.046 0.000 1.119 100 D CA -0.329 53.711 54.000 0.066 0.000 0.922 100 D CB 0.466 41.303 40.800 0.061 0.000 1.014 100 D HN 0.133 nan 8.370 nan 0.000 0.510 101 K N 1.163 121.589 120.400 0.042 0.000 2.616 101 K HA -0.011 4.311 4.320 0.003 0.000 0.192 101 K C 1.241 177.875 176.600 0.058 0.000 1.031 101 K CA 0.328 56.645 56.287 0.049 0.000 1.004 101 K CB 0.298 32.831 32.500 0.054 0.000 0.810 101 K HN 0.251 nan 8.250 nan 0.000 0.497 102 T N 1.037 115.620 114.554 0.047 0.000 2.809 102 T HA -0.024 4.328 4.350 0.003 0.000 0.260 102 T C 0.858 175.582 174.700 0.040 0.000 1.039 102 T CA 0.469 62.594 62.100 0.042 0.000 1.141 102 T CB 0.076 68.964 68.868 0.034 0.000 0.869 102 T HN 0.190 nan 8.240 nan 0.000 0.437 103 R N 2.917 123.440 120.500 0.039 0.000 2.842 103 R HA 0.034 4.376 4.340 0.003 0.000 0.260 103 R C 0.823 177.148 176.300 0.042 0.000 1.495 103 R CA 0.201 56.322 56.100 0.036 0.000 1.024 103 R CB -0.581 29.740 30.300 0.034 0.000 1.147 103 R HN 0.348 nan 8.270 nan 0.000 0.553 104 T N 1.163 115.741 114.554 0.039 0.000 3.014 104 T HA -0.064 4.288 4.350 0.003 0.000 0.263 104 T C 1.242 175.962 174.700 0.034 0.000 1.078 104 T CA 0.911 63.036 62.100 0.043 0.000 1.135 104 T CB 0.238 69.124 68.868 0.029 0.000 0.895 104 T HN 0.473 nan 8.240 nan 0.000 0.480 105 E N 2.092 122.307 120.200 0.026 0.000 2.051 105 E HA -0.009 4.343 4.350 0.003 0.000 0.192 105 E C 2.049 178.664 176.600 0.025 0.000 0.991 105 E CA 0.669 57.082 56.400 0.021 0.000 0.799 105 E CB -0.909 28.801 29.700 0.017 0.000 0.748 105 E HN 0.312 nan 8.360 nan 0.000 0.449 106 L N 0.442 121.681 121.223 0.028 0.000 1.990 106 L HA -0.192 4.150 4.340 0.003 0.000 0.213 106 L C 2.396 179.285 176.870 0.032 0.000 1.072 106 L CA 1.066 55.922 54.840 0.028 0.000 0.755 106 L CB -0.511 41.564 42.059 0.028 0.000 0.889 106 L HN 0.272 nan 8.230 nan 0.000 0.432 107 L N 0.434 121.683 121.223 0.043 0.000 1.991 107 L HA -0.341 4.001 4.340 0.003 0.000 0.221 107 L C 2.341 179.243 176.870 0.054 0.000 1.079 107 L CA 2.201 57.077 54.840 0.060 0.000 0.778 107 L CB -1.420 40.691 42.059 0.088 0.000 0.893 107 L HN 0.440 nan 8.230 nan 0.000 0.437 108 N N 0.139 118.867 118.700 0.047 0.000 2.120 108 N HA -0.181 4.561 4.740 0.003 0.000 0.188 108 N C 1.465 176.992 175.510 0.027 0.000 1.024 108 N CA 1.670 54.742 53.050 0.037 0.000 0.852 108 N CB -0.301 38.201 38.487 0.025 0.000 1.003 108 N HN 0.476 nan 8.380 nan 0.000 0.424 109 D N 0.866 121.280 120.400 0.023 0.000 2.092 109 D HA -0.107 4.535 4.640 0.003 0.000 0.193 109 D C 2.147 178.456 176.300 0.016 0.000 0.994 109 D CA 0.823 54.834 54.000 0.018 0.000 0.828 109 D CB -0.354 40.456 40.800 0.017 0.000 0.963 109 D HN 0.029 nan 8.370 nan 0.000 0.450 110 V N 1.714 121.638 119.914 0.017 0.000 2.343 110 V HA -0.235 3.887 4.120 0.003 0.000 0.247 110 V C 2.609 178.708 176.094 0.009 0.000 1.051 110 V CA 1.773 64.079 62.300 0.009 0.000 1.036 110 V CB -0.861 30.965 31.823 0.006 0.000 0.654 110 V HN 0.175 nan 8.190 nan 0.000 0.451 111 A N 0.672 123.505 122.820 0.022 0.000 1.908 111 A HA -0.130 4.192 4.320 0.003 0.000 0.218 111 A C 2.431 180.026 177.584 0.019 0.000 1.181 111 A CA 2.120 54.174 52.037 0.027 0.000 0.627 111 A CB -1.278 17.752 19.000 0.050 0.000 0.818 111 A HN 0.531 nan 8.150 nan 0.000 0.445 112 G N -0.652 108.158 108.800 0.018 0.000 2.418 112 G HA2 0.025 3.987 3.960 0.003 0.000 0.217 112 G HA3 0.025 3.987 3.960 0.003 0.000 0.217 112 G C 1.752 176.656 174.900 0.007 0.000 1.158 112 G CA 1.392 46.500 45.100 0.013 0.000 0.771 112 G HN 0.851 nan 8.290 nan 0.000 0.545 113 A N 0.271 123.095 122.820 0.006 0.000 1.986 113 A HA 0.094 4.416 4.320 0.003 0.000 0.220 113 A C 2.066 179.647 177.584 -0.005 0.000 1.171 113 A CA 1.091 53.129 52.037 0.002 0.000 0.640 113 A CB -0.268 18.733 19.000 0.001 0.000 0.811 113 A HN 0.372 nan 8.150 nan 0.000 0.451 114 L N -1.337 119.881 121.223 -0.009 0.000 2.872 114 L HA 0.402 4.743 4.340 0.003 0.000 0.245 114 L C 0.954 177.817 176.870 -0.011 0.000 1.211 114 L CA 0.195 55.024 54.840 -0.018 0.000 1.013 114 L CB -0.040 42.000 42.059 -0.032 0.000 1.326 114 L HN 0.451 nan 8.230 nan 0.000 0.525 115 A N 0.723 123.542 122.820 -0.002 0.000 2.416 115 A HA -0.197 4.125 4.320 0.003 0.000 0.293 115 A C 0.574 178.163 177.584 0.009 0.000 1.452 115 A CA 0.894 52.933 52.037 0.004 0.000 0.738 115 A CB -1.818 17.182 19.000 0.000 0.000 1.123 115 A HN 0.482 nan 8.150 nan 0.000 0.389 116 L N -0.635 120.598 121.223 0.017 0.000 3.135 116 L HA 0.142 4.484 4.340 0.003 0.000 0.279 116 L C 1.440 178.334 176.870 0.040 0.000 1.200 116 L CA 0.087 54.944 54.840 0.030 0.000 1.016 116 L CB 0.117 42.195 42.059 0.033 0.000 1.391 116 L HN 0.513 nan 8.230 nan 0.000 0.588 117 D N 1.617 122.036 120.400 0.031 0.000 2.133 117 D HA -0.237 4.405 4.640 0.003 0.000 0.192 117 D C 0.995 177.314 176.300 0.032 0.000 1.001 117 D CA 2.061 56.080 54.000 0.030 0.000 0.844 117 D CB -0.047 40.764 40.800 0.019 0.000 0.944 117 D HN 0.539 nan 8.370 nan 0.000 0.447 118 D N 0.189 120.606 120.400 0.028 0.000 2.319 118 D HA -0.028 4.614 4.640 0.003 0.000 0.230 118 D C 0.779 177.103 176.300 0.039 0.000 1.094 118 D CA 0.208 54.224 54.000 0.027 0.000 0.856 118 D CB 0.007 40.819 40.800 0.020 0.000 0.915 118 D HN 0.191 nan 8.370 nan 0.000 0.517 119 K N -0.209 120.224 120.400 0.055 0.000 2.477 119 K HA 0.272 4.594 4.320 0.003 0.000 0.208 119 K C 1.736 178.403 176.600 0.111 0.000 1.117 119 K CA -0.206 56.123 56.287 0.070 0.000 1.039 119 K CB 0.864 33.400 32.500 0.058 0.000 0.937 119 K HN -0.033 nan 8.250 nan 0.000 0.570 120 L N 0.303 121.604 121.223 0.129 0.000 2.261 120 L HA -0.126 4.215 4.340 0.003 0.000 0.216 120 L C 2.067 179.135 176.870 0.330 0.000 1.114 120 L CA 1.602 56.575 54.840 0.222 0.000 0.777 120 L CB -0.386 41.784 42.059 0.185 0.000 0.910 120 L HN 0.368 nan 8.230 nan 0.000 0.440 121 G N -0.762 108.165 108.800 0.211 0.000 2.492 121 G HA2 -0.035 3.927 3.960 0.003 0.000 0.214 121 G HA3 -0.035 3.927 3.960 0.003 0.000 0.214 121 G C 1.007 176.026 174.900 0.198 0.000 1.147 121 G CA -0.316 44.922 45.100 0.230 0.000 0.809 121 G HN 0.169 nan 8.290 nan 0.000 0.533 122 R N 0.854 121.434 120.500 0.133 0.000 2.827 122 R HA 0.292 4.634 4.340 0.003 0.000 0.269 122 R C 0.384 176.731 176.300 0.079 0.000 1.048 122 R CA 0.332 56.484 56.100 0.087 0.000 1.173 122 R CB 0.533 30.867 30.300 0.057 0.000 1.070 122 R HN 0.340 nan 8.270 nan 0.000 0.498 123 S N -0.868 114.854 115.700 0.036 0.000 2.578 123 S HA 0.050 4.521 4.470 0.003 0.000 0.283 123 S C 1.339 175.904 174.600 -0.057 0.000 1.195 123 S CA -0.451 57.750 58.200 0.001 0.000 1.050 123 S CB 1.698 64.898 63.200 0.001 0.000 1.012 123 S HN 0.718 nan 8.310 nan 0.000 0.511 124 T N 0.529 115.013 114.554 -0.116 0.000 2.848 124 T HA -0.194 4.158 4.350 0.003 0.000 0.269 124 T C 1.164 175.649 174.700 -0.359 0.000 1.081 124 T CA 1.511 63.445 62.100 -0.276 0.000 1.125 124 T CB -0.745 67.855 68.868 -0.447 0.000 0.848 124 T HN 0.659 nan 8.240 nan 0.000 0.503 125 N N 1.651 120.220 118.700 -0.219 0.000 2.416 125 N HA 0.002 4.744 4.740 0.003 0.000 0.177 125 N C 1.486 176.919 175.510 -0.128 0.000 1.036 125 N CA 0.649 53.589 53.050 -0.183 0.000 0.901 125 N CB -0.104 38.334 38.487 -0.081 0.000 0.976 125 N HN 0.680 nan 8.380 nan 0.000 0.444 126 Q N 0.466 120.214 119.800 -0.087 0.000 2.228 126 Q HA 0.269 4.611 4.340 0.003 0.000 0.211 126 Q C -0.090 175.886 176.000 -0.040 0.000 0.890 126 Q CA 0.039 55.812 55.803 -0.049 0.000 0.953 126 Q CB 0.484 29.210 28.738 -0.019 0.000 1.053 126 Q HN 0.254 nan 8.270 nan 0.000 0.471 127 L N 0.545 121.729 121.223 -0.065 0.000 2.352 127 L HA 0.387 4.729 4.340 0.003 0.000 0.269 127 L C 0.626 177.492 176.870 -0.008 0.000 1.034 127 L CA -0.858 53.971 54.840 -0.018 0.000 0.806 127 L CB 1.447 43.519 42.059 0.021 0.000 1.244 127 L HN 0.074 nan 8.230 nan 0.000 0.447 128 S N -0.156 115.560 115.700 0.026 0.000 2.669 128 S HA 0.282 4.754 4.470 0.003 0.000 0.270 128 S C 1.126 175.769 174.600 0.071 0.000 1.225 128 S CA -0.187 58.030 58.200 0.029 0.000 0.991 128 S CB 1.341 64.554 63.200 0.021 0.000 0.987 128 S HN 0.782 nan 8.310 nan 0.000 0.552 129 G N 0.413 109.249 108.800 0.060 0.000 2.440 129 G HA2 -0.040 3.922 3.960 0.003 0.000 0.218 129 G HA3 -0.040 3.922 3.960 0.003 0.000 0.218 129 G C 1.287 176.233 174.900 0.076 0.000 1.154 129 G CA 0.682 45.835 45.100 0.089 0.000 0.767 129 G HN 0.988 nan 8.290 nan 0.000 0.552 130 G N 0.303 109.123 108.800 0.033 0.000 2.403 130 G HA2 -0.022 3.940 3.960 0.003 0.000 0.216 130 G HA3 -0.022 3.940 3.960 0.003 0.000 0.216 130 G C 1.618 176.521 174.900 0.005 0.000 1.154 130 G CA 0.935 46.035 45.100 0.000 0.000 0.784 130 G HN 0.530 nan 8.290 nan 0.000 0.538 131 E N -0.604 119.621 120.200 0.043 0.000 2.072 131 E HA -0.108 4.243 4.350 0.003 0.000 0.191 131 E C 2.004 178.660 176.600 0.094 0.000 0.985 131 E CA 0.544 56.974 56.400 0.051 0.000 0.801 131 E CB -0.294 29.442 29.700 0.060 0.000 0.750 131 E HN 0.660 nan 8.360 nan 0.000 0.452 132 W N 1.953 123.194 121.300 -0.098 0.000 2.358 132 W HA -0.275 4.387 4.660 0.003 0.000 0.303 132 W C 2.234 178.668 176.519 -0.141 0.000 1.208 132 W CA 1.392 58.654 57.345 -0.139 0.000 1.274 132 W CB 0.121 29.505 29.460 -0.127 0.000 1.138 132 W HN 0.114 nan 8.180 nan 0.000 0.515 133 Q N 0.986 120.641 119.800 -0.242 0.000 2.084 133 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 133 Q C 2.293 178.093 176.000 -0.333 0.000 0.978 133 Q CA 2.106 57.679 55.803 -0.383 0.000 0.844 133 Q CB -0.556 28.055 28.738 -0.212 0.000 0.898 133 Q HN 0.200 nan 8.270 nan 0.000 0.426 134 R N -0.973 119.407 120.500 -0.200 0.000 2.096 134 R HA -0.066 4.276 4.340 0.003 0.000 0.235 134 R C 2.249 178.443 176.300 -0.176 0.000 1.127 134 R CA 1.302 57.308 56.100 -0.157 0.000 0.968 134 R CB -0.266 29.982 30.300 -0.087 0.000 0.861 134 R HN 0.165 nan 8.270 nan 0.000 0.440 135 V N 0.878 120.677 119.914 -0.192 0.000 2.343 135 V HA -0.247 3.875 4.120 0.003 0.000 0.247 135 V C 2.235 178.142 176.094 -0.311 0.000 1.051 135 V CA 1.716 63.908 62.300 -0.180 0.000 1.036 135 V CB -0.423 31.343 31.823 -0.094 0.000 0.654 135 V HN 0.309 nan 8.190 nan 0.000 0.451 136 R N -0.387 119.747 120.500 -0.610 0.000 2.081 136 R HA -0.094 4.247 4.340 0.003 0.000 0.235 136 R C 2.300 178.395 176.300 -0.342 0.000 1.131 136 R CA 1.375 57.130 56.100 -0.577 0.000 0.960 136 R CB -0.446 29.357 30.300 -0.829 0.000 0.856 136 R HN 0.400 nan 8.270 nan 0.000 0.436 137 L N 0.205 121.247 121.223 -0.301 0.000 2.046 137 L HA -0.173 4.169 4.340 0.003 0.000 0.208 137 L C 2.712 179.484 176.870 -0.163 0.000 1.077 137 L CA 1.289 56.002 54.840 -0.213 0.000 0.747 137 L CB -0.590 41.359 42.059 -0.183 0.000 0.896 137 L HN 0.261 nan 8.230 nan 0.000 0.432 138 A N -0.036 122.699 122.820 -0.142 0.000 1.908 138 A HA -0.204 4.118 4.320 0.003 0.000 0.218 138 A C 2.517 180.032 177.584 -0.114 0.000 1.181 138 A CA 1.851 53.833 52.037 -0.092 0.000 0.627 138 A CB -0.761 18.207 19.000 -0.053 0.000 0.818 138 A HN 0.418 nan 8.150 nan 0.000 0.445 139 A N -0.617 122.091 122.820 -0.186 0.000 1.841 139 A HA -0.075 4.247 4.320 0.003 0.000 0.216 139 A C 2.209 179.611 177.584 -0.303 0.000 1.199 139 A CA 1.901 53.710 52.037 -0.380 0.000 0.621 139 A CB -1.303 17.164 19.000 -0.889 0.000 0.835 139 A HN 0.501 nan 8.150 nan 0.000 0.445 140 V N -0.311 119.434 119.914 -0.282 0.000 2.370 140 V HA -0.260 3.861 4.120 0.003 0.000 0.252 140 V C 2.563 178.621 176.094 -0.061 0.000 1.068 140 V CA 2.144 64.371 62.300 -0.122 0.000 1.061 140 V CB -0.518 31.226 31.823 -0.132 0.000 0.656 140 V HN 0.383 nan 8.190 nan 0.000 0.455 141 V N -0.812 119.057 119.914 -0.075 0.000 2.548 141 V HA -0.173 3.949 4.120 0.003 0.000 0.249 141 V C 2.119 178.204 176.094 -0.016 0.000 1.055 141 V CA 1.624 63.903 62.300 -0.036 0.000 1.065 141 V CB -0.268 31.531 31.823 -0.041 0.000 0.681 141 V HN 0.457 nan 8.190 nan 0.000 0.462 142 L N -0.409 120.796 121.223 -0.030 0.000 2.156 142 L HA -0.154 4.187 4.340 0.003 0.000 0.208 142 L C 2.552 179.413 176.870 -0.015 0.000 1.095 142 L CA 1.402 56.234 54.840 -0.014 0.000 0.770 142 L CB -0.462 41.586 42.059 -0.018 0.000 0.914 142 L HN 0.374 nan 8.230 nan 0.000 0.439 143 Q N 0.181 119.967 119.800 -0.024 0.000 2.291 143 Q HA -0.188 4.154 4.340 0.003 0.000 0.206 143 Q C 1.849 177.899 176.000 0.084 0.000 0.976 143 Q CA 1.419 57.192 55.803 -0.050 0.000 0.875 143 Q CB 0.318 29.065 28.738 0.015 0.000 0.927 143 Q HN 0.577 nan 8.270 nan 0.000 0.450 144 I N -0.688 119.929 120.570 0.078 0.000 4.557 144 I HA 0.043 4.215 4.170 0.003 0.000 0.333 144 I C 0.180 176.343 176.117 0.075 0.000 1.332 144 I CA -0.076 61.286 61.300 0.104 0.000 1.240 144 I CB 1.176 39.235 38.000 0.099 0.000 1.312 144 I HN -0.043 nan 8.210 nan 0.000 0.457 145 T N 2.851 117.437 114.554 0.054 0.000 2.849 145 T HA 0.002 4.354 4.350 0.003 0.000 0.289 145 T C -1.604 173.125 174.700 0.048 0.000 1.010 145 T CA -0.589 61.537 62.100 0.044 0.000 1.161 145 T CB 0.865 69.752 68.868 0.032 0.000 0.989 145 T HN 0.009 nan 8.240 nan 0.000 0.523 146 P HA -0.034 nan 4.420 nan 0.000 0.229 146 P C 1.134 178.454 177.300 0.033 0.000 1.150 146 P CA 0.909 64.033 63.100 0.040 0.000 0.765 146 P CB 0.104 31.828 31.700 0.040 0.000 0.783 147 Q N -1.622 118.198 119.800 0.033 0.000 2.389 147 Q HA 0.124 4.465 4.340 0.003 0.000 0.204 147 Q C 1.523 177.542 176.000 0.030 0.000 0.944 147 Q CA 1.034 56.855 55.803 0.029 0.000 0.908 147 Q CB 0.038 28.791 28.738 0.026 0.000 1.002 147 Q HN 0.217 nan 8.270 nan 0.000 0.493 148 A N 0.056 122.899 122.820 0.038 0.000 2.548 148 A HA 0.123 4.445 4.320 0.003 0.000 0.236 148 A C 0.134 177.751 177.584 0.055 0.000 1.246 148 A CA -0.279 51.784 52.037 0.043 0.000 0.993 148 A CB 0.729 19.756 19.000 0.046 0.000 1.209 148 A HN 0.089 nan 8.150 nan 0.000 0.570 149 N N 0.733 119.464 118.700 0.053 0.000 2.577 149 N HA 0.269 5.010 4.740 0.003 0.000 0.275 149 N C -2.632 172.883 175.510 0.007 0.000 1.091 149 N CA -1.579 51.496 53.050 0.042 0.000 0.843 149 N CB 2.158 40.703 38.487 0.098 0.000 1.295 149 N HN -0.034 nan 8.380 nan 0.000 0.530 150 P HA 0.062 nan 4.420 nan 0.000 0.242 150 P C 0.453 177.737 177.300 -0.026 0.000 1.197 150 P CA 0.392 63.487 63.100 -0.008 0.000 0.765 150 P CB 0.440 32.136 31.700 -0.007 0.000 0.936 151 A N -0.192 122.567 122.820 -0.101 0.000 2.348 151 A HA 0.422 4.743 4.320 0.003 0.000 0.224 151 A C 1.388 178.877 177.584 -0.159 0.000 1.227 151 A CA 0.060 51.963 52.037 -0.223 0.000 0.885 151 A CB -0.639 18.007 19.000 -0.590 0.000 0.933 151 A HN 0.250 nan 8.150 nan 0.000 0.506 152 G N -0.473 108.306 108.800 -0.035 0.000 2.365 152 G HA2 0.383 4.345 3.960 0.003 0.000 0.249 152 G HA3 0.383 4.345 3.960 0.003 0.000 0.249 152 G C 0.253 175.234 174.900 0.136 0.000 1.288 152 G CA -0.045 45.094 45.100 0.064 0.000 0.887 152 G HN 0.491 nan 8.290 nan 0.000 0.524 153 Q N 0.564 120.497 119.800 0.222 0.000 2.237 153 Q HA 0.198 4.540 4.340 0.003 0.000 0.254 153 Q C -0.312 175.821 176.000 0.222 0.000 0.771 153 Q CA -0.287 55.661 55.803 0.241 0.000 0.958 153 Q CB 0.968 29.903 28.738 0.328 0.000 1.202 153 Q HN 0.419 nan 8.270 nan 0.000 0.492 154 L N 1.298 122.658 121.223 0.229 0.000 2.436 154 L HA 0.564 4.906 4.340 0.003 0.000 0.268 154 L C -2.002 174.897 176.870 0.049 0.000 0.974 154 L CA -0.926 53.968 54.840 0.091 0.000 0.826 154 L CB 2.060 44.085 42.059 -0.057 0.000 1.291 154 L HN -0.009 nan 8.230 nan 0.000 0.406 155 L N 5.736 126.971 121.223 0.020 0.000 2.349 155 L HA 0.655 4.996 4.340 0.003 0.000 0.278 155 L C -1.662 175.205 176.870 -0.006 0.000 0.996 155 L CA -0.215 54.635 54.840 0.017 0.000 0.825 155 L CB 1.550 43.620 42.059 0.018 0.000 1.243 155 L HN 0.578 nan 8.230 nan 0.000 0.412 156 L N 6.642 127.873 121.223 0.013 0.000 2.319 156 L HA 0.546 4.888 4.340 0.003 0.000 0.281 156 L C -0.993 175.880 176.870 0.006 0.000 1.005 156 L CA -0.459 54.400 54.840 0.031 0.000 0.828 156 L CB 1.417 43.547 42.059 0.118 0.000 1.227 156 L HN 0.500 nan 8.230 nan 0.000 0.415 157 L N 2.976 124.171 121.223 -0.047 0.000 2.333 157 L HA 0.466 4.807 4.340 0.003 0.000 0.280 157 L C -0.683 176.120 176.870 -0.111 0.000 1.004 157 L CA -0.501 54.270 54.840 -0.115 0.000 0.820 157 L CB 2.149 44.138 42.059 -0.117 0.000 1.247 157 L HN 0.458 nan 8.230 nan 0.000 0.416 158 D N 4.469 124.778 120.400 -0.152 0.000 2.454 158 D HA 0.147 4.788 4.640 0.003 0.000 0.225 158 D C -0.019 176.204 176.300 -0.128 0.000 1.081 158 D CA -0.103 53.834 54.000 -0.105 0.000 0.864 158 D CB 0.623 41.377 40.800 -0.077 0.000 1.040 158 D HN 0.589 nan 8.370 nan 0.000 0.517 159 E N 1.759 121.888 120.200 -0.118 0.000 2.271 159 E HA -0.147 4.205 4.350 0.003 0.000 0.223 159 E C -2.092 174.405 176.600 -0.172 0.000 1.223 159 E CA -0.053 56.270 56.400 -0.129 0.000 0.704 159 E CB -0.744 28.901 29.700 -0.093 0.000 1.194 159 E HN 0.499 nan 8.360 nan 0.000 0.375 163 S N -0.677 114.975 115.700 -0.080 0.000 2.929 163 S HA -0.186 4.286 4.470 0.003 0.000 0.271 163 S C 0.000 174.562 174.600 -0.064 0.000 1.295 163 S CA 0.760 58.926 58.200 -0.056 0.000 1.277 163 S CB -1.200 61.978 63.200 -0.038 0.000 1.557 163 S HN 0.501 nan 8.310 nan 0.000 0.666 164 L N 2.387 123.553 121.223 -0.095 0.000 2.325 164 L HA 0.516 4.857 4.340 0.003 0.000 0.279 164 L C 0.636 177.460 176.870 -0.076 0.000 1.054 164 L CA -0.943 53.842 54.840 -0.092 0.000 0.804 164 L CB 0.683 42.665 42.059 -0.128 0.000 1.200 164 L HN 0.216 nan 8.230 nan 0.000 0.436 165 D N 1.259 121.627 120.400 -0.052 0.000 2.478 165 D HA 0.179 4.821 4.640 0.003 0.000 0.269 165 D C 1.018 177.299 176.300 -0.032 0.000 1.232 165 D CA -0.718 53.261 54.000 -0.035 0.000 1.059 165 D CB 0.590 41.378 40.800 -0.020 0.000 1.104 165 D HN 0.157 nan 8.370 nan 0.000 0.566 166 V N -0.102 119.805 119.914 -0.011 0.000 2.282 166 V HA -0.253 3.869 4.120 0.003 0.000 0.249 166 V C 2.482 178.577 176.094 0.001 0.000 1.057 166 V CA 2.606 64.908 62.300 0.005 0.000 1.032 166 V CB -1.436 30.397 31.823 0.017 0.000 0.645 166 V HN 0.744 nan 8.190 nan 0.000 0.447 167 A N -0.478 122.340 122.820 -0.003 0.000 1.873 167 A HA -0.269 4.053 4.320 0.003 0.000 0.215 167 A C 2.200 179.775 177.584 -0.014 0.000 1.186 167 A CA 1.877 53.913 52.037 -0.003 0.000 0.616 167 A CB -0.559 18.440 19.000 -0.002 0.000 0.823 167 A HN 0.622 nan 8.150 nan 0.000 0.442 168 Q N -0.627 119.157 119.800 -0.027 0.000 2.226 168 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 168 Q C 2.182 178.147 176.000 -0.059 0.000 0.975 168 Q CA 1.545 57.323 55.803 -0.042 0.000 0.866 168 Q CB -0.179 28.529 28.738 -0.051 0.000 0.915 168 Q HN 0.774 nan 8.270 nan 0.000 0.440 169 Q N -0.308 119.455 119.800 -0.062 0.000 2.083 169 Q HA -0.093 4.249 4.340 0.003 0.000 0.198 169 Q C 2.213 178.187 176.000 -0.043 0.000 0.969 169 Q CA 1.409 57.162 55.803 -0.083 0.000 0.838 169 Q CB 0.154 28.845 28.738 -0.078 0.000 0.900 169 Q HN 0.247 nan 8.270 nan 0.000 0.436 170 S N 0.924 116.615 115.700 -0.014 0.000 2.368 170 S HA -0.191 4.280 4.470 0.003 0.000 0.225 170 S C 2.088 176.684 174.600 -0.005 0.000 1.030 170 S CA 0.990 59.191 58.200 0.002 0.000 0.999 170 S CB -0.383 62.831 63.200 0.024 0.000 0.844 170 S HN 0.503 nan 8.310 nan 0.000 0.459 171 A N 1.528 124.341 122.820 -0.013 0.000 1.892 171 A HA -0.128 4.193 4.320 0.003 0.000 0.218 171 A C 2.151 179.722 177.584 -0.021 0.000 1.188 171 A CA 1.679 53.708 52.037 -0.014 0.000 0.631 171 A CB -0.806 18.182 19.000 -0.021 0.000 0.822 171 A HN 0.419 nan 8.150 nan 0.000 0.447 172 L N -0.076 121.123 121.223 -0.040 0.000 2.093 172 L HA -0.136 4.206 4.340 0.003 0.000 0.208 172 L C 1.702 178.557 176.870 -0.024 0.000 1.085 172 L CA 2.324 57.137 54.840 -0.046 0.000 0.755 172 L CB -0.631 41.379 42.059 -0.082 0.000 0.904 172 L HN 0.350 nan 8.230 nan 0.000 0.435 173 D N -0.132 120.251 120.400 -0.028 0.000 2.123 173 D HA -0.211 4.431 4.640 0.003 0.000 0.196 173 D C 2.088 178.405 176.300 0.029 0.000 0.992 173 D CA 1.348 55.331 54.000 -0.029 0.000 0.833 173 D CB -0.003 40.704 40.800 -0.155 0.000 0.954 173 D HN 0.426 nan 8.370 nan 0.000 0.455 174 K N 0.315 120.732 120.400 0.028 0.000 2.063 174 K HA -0.076 4.246 4.320 0.003 0.000 0.208 174 K C 2.326 178.944 176.600 0.030 0.000 1.048 174 K CA 0.700 57.009 56.287 0.037 0.000 0.928 174 K CB -0.027 32.490 32.500 0.028 0.000 0.713 174 K HN 0.209 nan 8.250 nan 0.000 0.442 175 I N 1.026 121.606 120.570 0.017 0.000 2.439 175 I HA -0.238 3.934 4.170 0.003 0.000 0.251 175 I C 2.133 178.265 176.117 0.024 0.000 1.139 175 I CA 0.982 62.290 61.300 0.014 0.000 1.438 175 I CB -0.190 37.809 38.000 -0.002 0.000 1.085 175 I HN 0.121 nan 8.210 nan 0.000 0.427 176 L N 0.318 121.559 121.223 0.030 0.000 2.044 176 L HA -0.148 4.194 4.340 0.003 0.000 0.205 176 L C 2.848 179.756 176.870 0.063 0.000 1.075 176 L CA 1.564 56.432 54.840 0.046 0.000 0.747 176 L CB -0.646 41.447 42.059 0.057 0.000 0.903 176 L HN 0.325 nan 8.230 nan 0.000 0.435 177 S N 0.265 116.006 115.700 0.069 0.000 2.399 177 S HA -0.143 4.329 4.470 0.003 0.000 0.231 177 S C 2.151 176.791 174.600 0.066 0.000 1.022 177 S CA 0.826 59.071 58.200 0.076 0.000 0.983 177 S CB -0.444 62.800 63.200 0.073 0.000 0.803 177 S HN 0.345 nan 8.310 nan 0.000 0.480 178 A N 2.047 124.898 122.820 0.051 0.000 1.933 178 A HA 0.158 4.480 4.320 0.003 0.000 0.218 178 A C 2.309 179.919 177.584 0.044 0.000 1.175 178 A CA 1.300 53.363 52.037 0.042 0.000 0.628 178 A CB -0.799 18.221 19.000 0.033 0.000 0.814 178 A HN 0.531 nan 8.150 nan 0.000 0.444 179 L N 0.202 121.452 121.223 0.045 0.000 2.056 179 L HA -0.163 4.179 4.340 0.003 0.000 0.207 179 L C 3.015 179.918 176.870 0.055 0.000 1.078 179 L CA 1.661 56.529 54.840 0.046 0.000 0.749 179 L CB -0.469 41.616 42.059 0.043 0.000 0.901 179 L HN 0.614 nan 8.230 nan 0.000 0.433 180 S N -1.076 114.666 115.700 0.070 0.000 2.453 180 S HA -0.193 4.279 4.470 0.003 0.000 0.231 180 S C 1.816 176.455 174.600 0.065 0.000 1.005 180 S CA 0.698 58.947 58.200 0.081 0.000 0.949 180 S CB -0.214 63.071 63.200 0.140 0.000 0.774 180 S HN 0.451 nan 8.310 nan 0.000 0.510 181 Q N 0.518 120.355 119.800 0.061 0.000 2.297 181 Q HA 0.061 4.403 4.340 0.003 0.000 0.204 181 Q C 1.700 177.720 176.000 0.034 0.000 0.962 181 Q CA 1.018 56.849 55.803 0.046 0.000 0.879 181 Q CB -0.112 28.652 28.738 0.044 0.000 0.947 181 Q HN 0.710 nan 8.270 nan 0.000 0.462 182 Q N -1.185 118.638 119.800 0.037 0.000 2.280 182 Q HA 0.132 4.473 4.340 0.003 0.000 0.202 182 Q C 0.555 176.576 176.000 0.035 0.000 0.903 182 Q CA 0.361 56.184 55.803 0.033 0.000 0.948 182 Q CB 0.877 29.636 28.738 0.035 0.000 1.058 182 Q HN 0.485 nan 8.270 nan 0.000 0.493 183 G N 0.822 109.643 108.800 0.034 0.000 2.175 183 G HA2 -0.262 3.700 3.960 0.003 0.000 0.244 183 G HA3 -0.262 3.700 3.960 0.003 0.000 0.244 183 G C -0.197 174.733 174.900 0.050 0.000 0.982 183 G CA -0.254 44.867 45.100 0.035 0.000 0.641 183 G HN 0.303 nan 8.290 nan 0.000 0.527 184 L N 1.696 122.952 121.223 0.056 0.000 2.380 184 L HA 0.723 5.064 4.340 0.003 0.000 0.273 184 L C 0.815 177.723 176.870 0.063 0.000 1.138 184 L CA 0.502 55.383 54.840 0.068 0.000 0.832 184 L CB 0.954 43.052 42.059 0.065 0.000 1.124 184 L HN 0.678 nan 8.230 nan 0.000 0.454 185 A N 6.771 129.631 122.820 0.068 0.000 2.301 185 A HA 0.657 4.979 4.320 0.003 0.000 0.298 185 A C -0.502 177.101 177.584 0.031 0.000 1.185 185 A CA -0.402 51.663 52.037 0.047 0.000 0.830 185 A CB 0.005 19.032 19.000 0.046 0.000 1.112 185 A HN 0.677 nan 8.150 nan 0.000 0.508 186 I N 3.013 123.601 120.570 0.030 0.000 2.433 186 I HA 0.511 4.683 4.170 0.003 0.000 0.292 186 I C -0.414 175.698 176.117 -0.008 0.000 1.001 186 I CA -0.611 60.701 61.300 0.021 0.000 1.119 186 I CB 1.911 39.944 38.000 0.055 0.000 1.289 186 I HN 0.381 nan 8.210 nan 0.000 0.438 190 S N 1.689 117.294 115.700 -0.158 0.000 2.610 190 S HA 0.496 4.968 4.470 0.003 0.000 0.273 190 S C 0.661 175.229 174.600 -0.052 0.000 1.274 190 S CA -0.481 57.625 58.200 -0.156 0.000 1.023 190 S CB 0.168 63.359 63.200 -0.014 0.000 0.962 190 S HN 0.952 nan 8.310 nan 0.000 0.523 191 H N 0.111 119.076 119.070 -0.176 0.000 3.058 191 H HA 0.396 4.954 4.556 0.003 0.000 0.266 191 H C -0.657 174.622 175.328 -0.082 0.000 1.135 191 H CA -0.189 55.779 56.048 -0.133 0.000 1.174 191 H CB 0.552 30.198 29.762 -0.194 0.000 1.581 191 H HN 0.594 nan 8.280 nan 0.000 0.553 192 D N 0.745 120.823 120.400 -0.535 0.000 2.812 192 D HA 0.080 4.722 4.640 0.003 0.000 0.210 192 D C 0.560 176.761 176.300 -0.165 0.000 1.260 192 D CA -0.440 53.350 54.000 -0.350 0.000 0.817 192 D CB 1.955 42.474 40.800 -0.467 0.000 1.694 192 D HN 0.063 nan 8.370 nan 0.000 0.530 193 L N 2.632 123.792 121.223 -0.104 0.000 2.017 193 L HA -0.155 4.187 4.340 0.003 0.000 0.208 193 L C 2.069 178.925 176.870 -0.023 0.000 1.073 193 L CA 1.007 55.801 54.840 -0.077 0.000 0.745 193 L CB -0.413 41.545 42.059 -0.169 0.000 0.894 193 L HN 0.432 nan 8.230 nan 0.000 0.432 194 N N -0.689 118.003 118.700 -0.013 0.000 2.166 194 N HA -0.225 4.516 4.740 0.003 0.000 0.186 194 N C 1.782 177.330 175.510 0.064 0.000 1.019 194 N CA 1.344 54.404 53.050 0.015 0.000 0.856 194 N CB -0.458 38.038 38.487 0.014 0.000 0.993 194 N HN 0.473 nan 8.380 nan 0.000 0.426 195 H N 0.254 119.314 119.070 -0.018 0.000 2.353 195 H HA -0.024 4.534 4.556 0.003 0.000 0.300 195 H C 1.612 177.034 175.328 0.156 0.000 1.090 195 H CA 2.092 58.194 56.048 0.089 0.000 1.327 195 H CB 0.006 29.709 29.762 -0.099 0.000 1.383 195 H HN 0.038 nan 8.280 nan 0.000 0.508 196 T N 0.761 115.472 114.554 0.262 0.000 2.737 196 T HA -0.107 4.245 4.350 0.003 0.000 0.265 196 T C 2.186 176.866 174.700 -0.034 0.000 1.038 196 T CA 1.295 63.514 62.100 0.198 0.000 1.144 196 T CB -0.293 68.738 68.868 0.271 0.000 0.866 196 T HN 0.239 nan 8.240 nan 0.000 0.434 197 L N 0.399 121.609 121.223 -0.021 0.000 2.042 197 L HA -0.136 4.206 4.340 0.003 0.000 0.210 197 L C 2.843 179.648 176.870 -0.109 0.000 1.076 197 L CA 1.506 56.312 54.840 -0.058 0.000 0.749 197 L CB -0.388 41.652 42.059 -0.032 0.000 0.893 197 L HN 0.174 nan 8.230 nan 0.000 0.432 198 R N -1.107 119.317 120.500 -0.127 0.000 2.055 198 R HA -0.093 4.249 4.340 0.003 0.000 0.226 198 R C 2.148 178.180 176.300 -0.445 0.000 1.135 198 R CA 1.114 57.061 56.100 -0.255 0.000 0.959 198 R CB -0.054 30.087 30.300 -0.264 0.000 0.854 198 R HN 0.427 nan 8.270 nan 0.000 0.431 199 H N -0.927 117.945 119.070 -0.331 0.000 2.539 199 H HA 0.286 4.844 4.556 0.003 0.000 0.269 199 H C -0.106 174.959 175.328 -0.439 0.000 0.980 199 H CA 0.427 56.254 56.048 -0.367 0.000 1.152 199 H CB 0.666 30.150 29.762 -0.464 0.000 1.407 199 H HN 0.213 nan 8.280 nan 0.000 0.564 200 A N -0.059 122.504 122.820 -0.428 0.000 2.337 200 A HA 0.412 4.733 4.320 0.003 0.000 0.331 200 A C -0.043 177.277 177.584 -0.441 0.000 1.137 200 A CA -0.578 51.108 52.037 -0.585 0.000 0.807 200 A CB 1.069 19.494 19.000 -0.958 0.000 1.250 200 A HN 0.268 nan 8.150 nan 0.000 0.468 201 H N 0.511 119.483 119.070 -0.163 0.000 2.337 201 H HA 0.183 4.740 4.556 0.003 0.000 0.311 201 H C 0.616 175.901 175.328 -0.073 0.000 1.054 201 H CA 0.748 56.740 56.048 -0.093 0.000 1.385 201 H CB 0.204 29.930 29.762 -0.060 0.000 1.437 201 H HN 0.435 nan 8.280 nan 0.000 0.553 202 R N 0.483 121.019 120.500 0.060 0.000 2.875 202 R HA 0.805 5.147 4.340 0.003 0.000 0.251 202 R C -0.955 175.343 176.300 -0.004 0.000 1.123 202 R CA -0.758 55.368 56.100 0.043 0.000 1.064 202 R CB 1.817 32.150 30.300 0.055 0.000 1.205 202 R HN 0.287 nan 8.270 nan 0.000 0.503 203 A N 0.670 123.536 122.820 0.077 0.000 2.555 203 A HA 0.551 4.873 4.320 0.003 0.000 0.297 203 A C -2.075 175.704 177.584 0.326 0.000 1.060 203 A CA -0.769 51.332 52.037 0.107 0.000 0.710 203 A CB 1.078 20.139 19.000 0.100 0.000 1.282 203 A HN 0.487 nan 8.150 nan 0.000 0.399 204 W N 2.028 123.358 121.300 0.050 0.000 2.417 204 W HA 0.557 5.220 4.660 0.004 0.000 0.315 204 W C -0.395 176.139 176.519 0.024 0.000 1.045 204 W CA -1.174 56.188 57.345 0.029 0.000 1.221 204 W CB 1.534 31.008 29.460 0.023 0.000 1.309 204 W HN 0.600 nan 8.180 nan 0.000 0.453 205 L N 5.428 126.779 121.223 0.213 0.000 2.257 205 L HA 0.493 4.835 4.340 0.003 0.000 0.290 205 L C -0.541 176.366 176.870 0.062 0.000 1.044 205 L CA -0.436 54.469 54.840 0.109 0.000 0.810 205 L CB 0.525 42.624 42.059 0.067 0.000 1.193 205 L HN 0.268 nan 8.230 nan 0.000 0.425 206 L N 5.116 126.360 121.223 0.035 0.000 2.319 206 L HA 0.640 4.982 4.340 0.003 0.000 0.267 206 L C -0.540 176.291 176.870 -0.065 0.000 1.011 206 L CA -0.885 53.956 54.840 0.002 0.000 0.818 206 L CB 2.096 44.178 42.059 0.039 0.000 1.316 206 L HN 0.472 nan 8.230 nan 0.000 0.432 207 K N 0.442 120.806 120.400 -0.060 0.000 2.616 207 K HA 0.365 4.687 4.320 0.003 0.000 0.255 207 K C 0.125 176.695 176.600 -0.050 0.000 0.995 207 K CA 0.065 56.302 56.287 -0.084 0.000 0.860 207 K CB 1.661 34.103 32.500 -0.096 0.000 1.264 207 K HN 0.791 nan 8.250 nan 0.000 0.451 208 G N 2.557 111.331 108.800 -0.043 0.000 2.283 208 G HA2 -0.260 3.702 3.960 0.003 0.000 0.280 208 G HA3 -0.260 3.702 3.960 0.003 0.000 0.280 208 G C 0.770 175.660 174.900 -0.017 0.000 1.029 208 G CA 0.890 45.975 45.100 -0.025 0.000 0.840 208 G HN 1.542 nan 8.290 nan 0.000 0.505 209 G N -1.912 106.880 108.800 -0.014 0.000 2.217 209 G HA2 -0.218 3.744 3.960 0.003 0.000 0.246 209 G HA3 -0.218 3.744 3.960 0.003 0.000 0.246 209 G C 0.647 175.539 174.900 -0.013 0.000 0.990 209 G CA 1.206 46.302 45.100 -0.006 0.000 0.627 209 G HN 0.991 nan 8.290 nan 0.000 0.522 213 A N -0.962 121.858 122.820 -0.001 0.000 2.566 213 A HA 0.923 5.245 4.320 0.003 0.000 0.292 213 A C -1.026 176.575 177.584 0.028 0.000 1.112 213 A CA 0.001 52.046 52.037 0.013 0.000 0.707 213 A CB 2.085 21.105 19.000 0.034 0.000 1.302 213 A HN -0.020 nan 8.150 nan 0.000 0.409 214 S N -0.702 115.019 115.700 0.035 0.000 2.563 214 S HA 0.748 5.220 4.470 0.003 0.000 0.279 214 S C -0.276 174.387 174.600 0.105 0.000 1.155 214 S CA 0.856 59.103 58.200 0.078 0.000 0.928 214 S CB 0.970 64.108 63.200 -0.103 0.000 1.107 214 S HN 2.806 nan 8.310 nan 0.000 0.462 215 G N 3.574 112.484 108.800 0.184 0.000 2.302 215 G HA2 0.150 4.111 3.960 0.003 0.000 0.264 215 G HA3 0.150 4.111 3.960 0.003 0.000 0.264 215 G C -1.534 173.436 174.900 0.115 0.000 1.335 215 G CA -1.050 44.128 45.100 0.131 0.000 0.982 215 G HN 0.827 nan 8.290 nan 0.000 0.473 216 R N 0.848 121.393 120.500 0.076 0.000 2.640 216 R HA 0.173 4.515 4.340 0.003 0.000 0.270 216 R C 2.226 178.552 176.300 0.043 0.000 1.024 216 R CA 0.157 56.290 56.100 0.056 0.000 1.085 216 R CB 0.546 30.870 30.300 0.039 0.000 0.963 216 R HN 0.677 nan 8.270 nan 0.000 0.426 217 R N 3.108 123.620 120.500 0.020 0.000 2.103 217 R HA -0.220 4.121 4.340 0.003 0.000 0.242 217 R C 0.714 177.014 176.300 -0.001 0.000 1.142 217 R CA 2.107 58.207 56.100 -0.000 0.000 0.960 217 R CB -0.513 29.756 30.300 -0.052 0.000 0.858 217 R HN 0.674 nan 8.270 nan 0.000 0.439 218 E N 1.230 121.427 120.200 -0.005 0.000 2.204 218 E HA -0.113 4.239 4.350 0.003 0.000 0.194 218 E C 1.730 178.333 176.600 0.005 0.000 0.989 218 E CA 1.462 57.858 56.400 -0.005 0.000 0.824 218 E CB -0.168 29.528 29.700 -0.008 0.000 0.756 218 E HN 0.639 nan 8.360 nan 0.000 0.477 219 E N 0.017 120.226 120.200 0.015 0.000 2.299 219 E HA -0.011 4.341 4.350 0.003 0.000 0.193 219 E C 1.646 178.261 176.600 0.025 0.000 0.998 219 E CA 0.373 56.785 56.400 0.020 0.000 0.851 219 E CB 0.357 30.072 29.700 0.025 0.000 0.795 219 E HN 0.082 nan 8.360 nan 0.000 0.492 220 V N 0.918 120.851 119.914 0.032 0.000 2.426 220 V HA -0.060 4.062 4.120 0.003 0.000 0.242 220 V C 1.248 177.354 176.094 0.022 0.000 1.036 220 V CA 0.788 63.113 62.300 0.041 0.000 1.044 220 V CB -0.055 31.811 31.823 0.072 0.000 0.688 220 V HN 0.242 nan 8.190 nan 0.000 0.462 221 L N 3.107 124.332 121.223 0.003 0.000 2.437 221 L HA 0.208 4.549 4.340 0.003 0.000 0.243 221 L C 0.439 177.282 176.870 -0.044 0.000 1.346 221 L CA 0.039 54.857 54.840 -0.036 0.000 1.233 221 L CB -1.166 40.860 42.059 -0.053 0.000 1.436 221 L HN 0.440 nan 8.230 nan 0.000 0.416 222 T N -3.440 111.102 114.554 -0.020 0.000 2.888 222 T HA 0.394 4.746 4.350 0.003 0.000 0.284 222 T C -1.628 173.082 174.700 0.016 0.000 1.017 222 T CA -2.052 60.049 62.100 0.001 0.000 1.022 222 T CB 2.209 71.088 68.868 0.017 0.000 1.013 222 T HN -0.014 nan 8.240 nan 0.000 0.465 223 P HA -0.107 nan 4.420 nan 0.000 0.216 223 P C -1.230 176.145 177.300 0.125 0.000 1.154 223 P CA 1.850 65.026 63.100 0.128 0.000 0.865 223 P CB -1.336 30.445 31.700 0.135 0.000 0.789 224 P HA -0.133 nan 4.420 nan 0.000 0.216 224 P C 1.511 178.853 177.300 0.071 0.000 1.153 224 P CA 1.323 64.466 63.100 0.073 0.000 0.844 224 P CB -0.359 31.371 31.700 0.050 0.000 0.787 225 N N 0.211 118.944 118.700 0.055 0.000 2.106 225 N HA -0.051 4.691 4.740 0.003 0.000 0.188 225 N C 2.030 177.584 175.510 0.072 0.000 1.029 225 N CA 0.936 54.015 53.050 0.048 0.000 0.848 225 N CB -0.877 37.630 38.487 0.033 0.000 1.007 225 N HN 0.192 nan 8.380 nan 0.000 0.423 226 L N 0.692 121.962 121.223 0.078 0.000 2.191 226 L HA -0.073 4.269 4.340 0.003 0.000 0.212 226 L C 2.319 179.367 176.870 0.296 0.000 1.103 226 L CA 0.715 55.636 54.840 0.135 0.000 0.769 226 L CB -0.355 41.618 42.059 -0.143 0.000 0.908 226 L HN 0.115 nan 8.230 nan 0.000 0.438 227 A N -0.492 122.472 122.820 0.240 0.000 1.897 227 A HA -0.197 4.125 4.320 0.003 0.000 0.215 227 A C 2.231 179.910 177.584 0.158 0.000 1.181 227 A CA 1.135 53.309 52.037 0.228 0.000 0.620 227 A CB -0.308 18.787 19.000 0.158 0.000 0.821 227 A HN 0.431 nan 8.150 nan 0.000 0.443 228 Q N -0.626 119.237 119.800 0.105 0.000 2.119 228 Q HA -0.088 4.254 4.340 0.003 0.000 0.201 228 Q C 2.393 178.412 176.000 0.032 0.000 0.972 228 Q CA 1.304 57.141 55.803 0.058 0.000 0.847 228 Q CB -0.313 28.445 28.738 0.033 0.000 0.903 228 Q HN 0.688 nan 8.270 nan 0.000 0.433 229 A N -0.075 122.759 122.820 0.024 0.000 1.855 229 A HA -0.118 4.204 4.320 0.003 0.000 0.213 229 A C 1.368 178.836 177.584 -0.194 0.000 1.195 229 A CA 1.033 52.996 52.037 -0.123 0.000 0.610 229 A CB -0.488 18.385 19.000 -0.212 0.000 0.837 229 A HN 0.378 nan 8.150 nan 0.000 0.444 230 Y N -0.590 119.774 120.300 0.107 0.000 2.478 230 Y HA 0.389 4.941 4.550 0.003 0.000 0.261 230 Y C 1.651 177.614 175.900 0.105 0.000 1.127 230 Y CA 0.089 58.266 58.100 0.128 0.000 1.288 230 Y CB -0.088 38.506 38.460 0.224 0.000 1.084 230 Y HN 0.540 nan 8.280 nan 0.000 0.530 234 F N 0.274 120.228 119.950 0.007 0.000 2.603 234 F HA 0.590 5.119 4.527 0.003 0.000 0.317 234 F C 0.415 176.216 175.800 0.002 0.000 1.066 234 F CA -0.736 57.262 58.000 -0.004 0.000 0.941 234 F CB 2.022 41.017 39.000 -0.008 0.000 1.291 234 F HN 0.180 nan 8.300 nan 0.000 0.472 235 R N 1.255 121.864 120.500 0.181 0.000 2.599 235 R HA 0.640 4.982 4.340 0.003 0.000 0.295 235 R C -1.171 175.191 176.300 0.103 0.000 0.963 235 R CA -0.912 55.251 56.100 0.105 0.000 0.883 235 R CB 1.795 32.128 30.300 0.055 0.000 1.171 235 R HN 0.800 nan 8.270 nan 0.000 0.450 236 R N 4.358 124.903 120.500 0.074 0.000 2.393 236 R HA 0.402 4.744 4.340 0.003 0.000 0.310 236 R C -1.135 175.188 176.300 0.040 0.000 0.968 236 R CA -0.417 55.716 56.100 0.054 0.000 0.867 236 R CB 0.839 31.164 30.300 0.041 0.000 1.124 236 R HN 0.493 nan 8.270 nan 0.000 0.450 237 L N 4.477 125.721 121.223 0.036 0.000 2.366 237 L HA 0.399 4.741 4.340 0.003 0.000 0.266 237 L C -1.025 175.863 176.870 0.030 0.000 1.010 237 L CA -0.903 53.954 54.840 0.029 0.000 0.879 237 L CB 1.653 43.729 42.059 0.027 0.000 1.228 237 L HN 0.487 nan 8.230 nan 0.000 0.439 238 D N 5.251 125.666 120.400 0.026 0.000 2.411 238 D HA 0.517 5.159 4.640 0.003 0.000 0.225 238 D C -0.203 176.114 176.300 0.028 0.000 1.156 238 D CA 0.298 54.314 54.000 0.026 0.000 0.874 238 D CB 1.597 42.406 40.800 0.015 0.000 1.034 238 D HN 0.320 nan 8.370 nan 0.000 0.502 239 I N 0.994 121.590 120.570 0.043 0.000 2.499 239 I HA 0.120 4.292 4.170 0.003 0.000 0.288 239 I C 0.343 176.499 176.117 0.065 0.000 1.048 239 I CA -0.646 60.679 61.300 0.043 0.000 1.062 239 I CB 1.678 39.701 38.000 0.038 0.000 1.238 239 I HN 0.208 nan 8.210 nan 0.000 0.426 240 E N 4.085 124.308 120.200 0.038 0.000 2.513 240 E HA -0.267 4.085 4.350 0.003 0.000 0.257 240 E C 1.018 177.602 176.600 -0.027 0.000 1.098 240 E CA 0.515 56.935 56.400 0.032 0.000 0.752 240 E CB -1.365 28.389 29.700 0.090 0.000 1.324 240 E HN 1.253 nan 8.360 nan 0.000 0.403 241 G N 0.063 108.837 108.800 -0.044 0.000 2.900 241 G HA2 -0.388 3.574 3.960 0.003 0.000 0.223 241 G HA3 -0.388 3.574 3.960 0.003 0.000 0.223 241 G C 0.233 175.069 174.900 -0.108 0.000 1.293 241 G CA 0.378 45.412 45.100 -0.110 0.000 0.792 241 G HN 0.481 nan 8.290 nan 0.000 0.527 242 H N 2.759 121.808 119.070 -0.036 0.000 3.094 242 H HA 0.255 4.813 4.556 0.003 0.000 0.320 242 H C 1.365 176.673 175.328 -0.034 0.000 1.000 242 H CA 0.885 56.907 56.048 -0.043 0.000 1.413 242 H CB 0.310 30.051 29.762 -0.036 0.000 1.405 242 H HN 0.517 nan 8.280 nan 0.000 0.586 246 I N 0.756 121.437 120.570 0.185 0.000 2.649 246 I HA 0.251 4.422 4.170 0.003 0.000 0.289 246 I C -0.189 175.977 176.117 0.081 0.000 1.222 246 I CA -0.477 60.896 61.300 0.121 0.000 1.046 246 I CB 2.555 40.586 38.000 0.050 0.000 1.272 246 I HN 0.634 nan 8.210 nan 0.000 0.425 247 S N 2.546 118.207 115.700 -0.065 0.000 2.568 247 S HA 0.156 4.628 4.470 0.003 0.000 0.282 247 S C 0.710 175.176 174.600 -0.223 0.000 1.338 247 S CA -0.330 57.637 58.200 -0.389 0.000 1.045 247 S CB 1.367 64.314 63.200 -0.420 0.000 0.873 247 S HN 0.682 nan 8.310 nan 0.000 0.516 248 T N 1.967 116.370 114.554 -0.251 0.000 2.939 248 T HA 0.197 4.549 4.350 0.003 0.000 0.254 248 T C 0.988 175.620 174.700 -0.114 0.000 1.041 248 T CA 0.451 62.471 62.100 -0.134 0.000 1.142 248 T CB -0.298 68.509 68.868 -0.102 0.000 0.874 248 T HN 0.545 nan 8.240 nan 0.000 0.452 249 I N 0.000 120.485 120.570 -0.141 0.000 2.984 249 I HA 0.000 4.172 4.170 0.003 0.000 0.288 249 I CA 0.000 61.240 61.300 -0.099 0.000 1.566 249 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494