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 2hzb_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKKNVVVFGG GTGLSVLLRG LKTFPVSITA IVTVADDGGS SGRLRKELDI DATA SEQUENCE PPPGDVRNVL VALSEVEPLL EQLFQHRFEN GNGLSGHSLG NLLLAGXTSI DATA SEQUENCE TGDFARGISE XSKVLNVRGK VLPASNRSII LHGEXEDGTI VTGESSIPKA DATA SEQUENCE GKKIKRVFLT PKDTKPLREG LEAIRKADVI VIGPGSLYTS VLPNLLVPGI DATA SEQUENCE cEAIKQSTAR KVYICNVXTQ NGETDGYTAS DHLQAIXDHc GVGIVDDILV DATA SEQUENCE HGEPISDTVK AKYAKEKAEP VIVDEHKLKA LGVGTISDYF VLEQDDVLRH DATA SEQUENCE NASKVSEAIL E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 K N 3.335 123.740 120.400 0.009 0.000 2.378 3 K HA 0.070 4.389 4.320 -0.000 0.000 0.288 3 K C -0.324 176.282 176.600 0.010 0.000 1.057 3 K CA -0.016 56.278 56.287 0.012 0.000 0.971 3 K CB 0.977 33.480 32.500 0.006 0.000 0.975 3 K HN 0.421 nan 8.250 nan 0.000 0.475 4 K N 4.021 124.430 120.400 0.015 0.000 2.267 4 K HA 0.089 4.409 4.320 -0.000 0.000 0.282 4 K C -0.370 176.229 176.600 -0.002 0.000 1.078 4 K CA -0.238 56.055 56.287 0.009 0.000 0.903 4 K CB 0.368 32.878 32.500 0.016 0.000 1.111 4 K HN 0.490 nan 8.250 nan 0.000 0.475 5 N N 2.327 121.022 118.700 -0.008 0.000 2.454 5 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 5 N C -1.048 174.443 175.510 -0.032 0.000 1.218 5 N CA -0.178 52.860 53.050 -0.020 0.000 0.904 5 N CB 0.910 39.385 38.487 -0.019 0.000 1.065 5 N HN 0.144 nan 8.380 nan 0.000 0.462 6 V N 2.680 122.564 119.914 -0.050 0.000 2.638 6 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 6 V C -0.251 175.778 176.094 -0.108 0.000 1.052 6 V CA -0.810 61.448 62.300 -0.070 0.000 0.885 6 V CB 2.064 33.841 31.823 -0.077 0.000 0.999 6 V HN 0.264 nan 8.190 nan 0.000 0.424 7 V N 4.820 124.651 119.914 -0.137 0.000 2.448 7 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 7 V C -0.402 175.509 176.094 -0.305 0.000 1.025 7 V CA -0.602 61.545 62.300 -0.254 0.000 0.859 7 V CB 1.996 33.643 31.823 -0.294 0.000 0.988 7 V HN 0.626 nan 8.190 nan 0.000 0.431 8 V N 5.160 124.865 119.914 -0.347 0.000 2.384 8 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 8 V C -0.806 175.105 176.094 -0.305 0.000 1.020 8 V CA -0.431 61.721 62.300 -0.246 0.000 0.850 8 V CB 1.436 33.172 31.823 -0.146 0.000 0.987 8 V HN 0.685 nan 8.190 nan 0.000 0.436 9 F N 3.888 123.832 119.950 -0.010 0.000 2.291 9 F HA 0.774 5.300 4.527 -0.000 0.000 0.368 9 F C 0.845 176.647 175.800 0.005 0.000 1.085 9 F CA -0.245 57.756 58.000 0.002 0.000 1.165 9 F CB 1.368 40.373 39.000 0.010 0.000 1.429 9 F HN 0.651 nan 8.300 nan 0.000 0.503 10 G N 0.301 109.190 108.800 0.149 0.000 3.085 10 G HA2 0.787 4.747 3.960 -0.000 0.000 0.264 10 G HA3 0.787 4.747 3.960 -0.000 0.000 0.264 10 G C -0.798 174.149 174.900 0.078 0.000 1.206 10 G CA -0.562 44.594 45.100 0.094 0.000 0.809 10 G HN 0.766 nan 8.290 nan 0.000 0.592 11 G N -2.642 106.190 108.800 0.055 0.000 2.411 11 G HA2 0.722 4.682 3.960 -0.000 0.000 0.295 11 G HA3 0.722 4.682 3.960 -0.000 0.000 0.295 11 G C 0.072 174.997 174.900 0.042 0.000 1.542 11 G CA 0.938 46.069 45.100 0.051 0.000 0.814 11 G HN 2.375 nan 8.290 nan 0.000 0.557 12 G N -0.871 107.953 108.800 0.040 0.000 2.741 12 G HA2 0.150 4.110 3.960 -0.000 0.000 0.222 12 G HA3 0.150 4.110 3.960 -0.000 0.000 0.222 12 G C 1.251 176.173 174.900 0.035 0.000 1.364 12 G CA 0.851 45.972 45.100 0.036 0.000 0.866 12 G HN 2.201 nan 8.290 nan 0.000 0.555 13 T N -0.219 114.355 114.554 0.033 0.000 2.778 13 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 13 T C 2.608 177.331 174.700 0.039 0.000 1.050 13 T CA 3.000 65.119 62.100 0.033 0.000 1.137 13 T CB -0.947 67.938 68.868 0.028 0.000 0.860 13 T HN 1.888 nan 8.240 nan 0.000 0.468 14 G N 1.209 110.036 108.800 0.046 0.000 2.421 14 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 14 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 14 G C 1.482 176.417 174.900 0.057 0.000 1.171 14 G CA 1.049 46.196 45.100 0.078 0.000 0.775 14 G HN 0.522 nan 8.290 nan 0.000 0.543 15 L N 1.324 122.566 121.223 0.032 0.000 2.017 15 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 15 L C 2.939 179.811 176.870 0.003 0.000 1.073 15 L CA 2.425 57.270 54.840 0.007 0.000 0.745 15 L CB -0.837 41.229 42.059 0.013 0.000 0.894 15 L HN 0.192 nan 8.230 nan 0.000 0.432 16 S N -0.911 114.799 115.700 0.018 0.000 2.353 16 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 16 S C 1.999 176.610 174.600 0.018 0.000 1.035 16 S CA 1.581 59.793 58.200 0.019 0.000 1.025 16 S CB -0.678 62.539 63.200 0.030 0.000 0.902 16 S HN 0.357 nan 8.310 nan 0.000 0.440 17 V N 2.134 122.065 119.914 0.029 0.000 2.282 17 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 17 V C 2.275 178.382 176.094 0.022 0.000 1.057 17 V CA 1.872 64.193 62.300 0.036 0.000 1.032 17 V CB -0.819 31.038 31.823 0.056 0.000 0.645 17 V HN 0.364 nan 8.190 nan 0.000 0.447 18 L N -0.322 120.900 121.223 -0.000 0.000 1.955 18 L HA -0.159 4.180 4.340 -0.000 0.000 0.213 18 L C 2.230 179.070 176.870 -0.050 0.000 1.072 18 L CA 1.994 56.803 54.840 -0.052 0.000 0.755 18 L CB -0.883 41.111 42.059 -0.110 0.000 0.888 18 L HN 0.160 nan 8.230 nan 0.000 0.432 19 L N 0.065 121.262 121.223 -0.044 0.000 2.137 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 19 L C 2.807 179.670 176.870 -0.011 0.000 1.085 19 L CA 1.930 56.748 54.840 -0.038 0.000 0.760 19 L CB -1.147 40.893 42.059 -0.032 0.000 0.893 19 L HN 0.430 nan 8.230 nan 0.000 0.434 20 R N -1.026 119.477 120.500 0.005 0.000 2.115 20 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 20 R C 2.090 178.417 176.300 0.046 0.000 1.111 20 R CA 1.316 57.429 56.100 0.022 0.000 0.976 20 R CB -0.304 30.012 30.300 0.026 0.000 0.870 20 R HN 0.439 nan 8.270 nan 0.000 0.445 21 G N 0.274 109.106 108.800 0.053 0.000 2.545 21 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 21 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 21 G C 1.245 176.237 174.900 0.152 0.000 1.144 21 G CA -0.292 44.878 45.100 0.117 0.000 0.813 21 G HN 0.224 nan 8.290 nan 0.000 0.531 22 L N 1.544 122.761 121.223 -0.009 0.000 2.456 22 L HA 0.084 4.423 4.340 -0.000 0.000 0.224 22 L C 2.549 179.439 176.870 0.034 0.000 1.148 22 L CA 1.746 56.511 54.840 -0.126 0.000 0.825 22 L CB -0.395 41.545 42.059 -0.198 0.000 0.937 22 L HN 0.443 nan 8.230 nan 0.000 0.450 23 K N -1.019 119.423 120.400 0.071 0.000 2.305 23 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 23 K C 1.706 178.376 176.600 0.115 0.000 1.047 23 K CA 1.255 57.582 56.287 0.067 0.000 0.976 23 K CB -0.391 32.126 32.500 0.029 0.000 0.765 23 K HN 0.319 nan 8.250 nan 0.000 0.474 24 T N -0.872 113.794 114.554 0.188 0.000 2.904 24 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 24 T C 0.786 175.567 174.700 0.135 0.000 1.059 24 T CA -0.020 62.161 62.100 0.136 0.000 1.137 24 T CB -0.612 68.316 68.868 0.100 0.000 0.879 24 T HN 0.114 nan 8.240 nan 0.000 0.467 25 F N 3.265 123.210 119.950 -0.009 0.000 2.535 25 F HA 0.259 4.786 4.527 -0.000 0.000 0.332 25 F C -1.453 174.340 175.800 -0.011 0.000 1.208 25 F CA -2.292 55.704 58.000 -0.007 0.000 1.330 25 F CB 0.185 39.181 39.000 -0.007 0.000 1.167 25 F HN 0.015 nan 8.300 nan 0.000 0.597 26 P HA 0.085 nan 4.420 nan 0.000 0.241 26 P C -1.065 176.283 177.300 0.081 0.000 1.760 26 P CA 0.323 63.471 63.100 0.079 0.000 1.081 26 P CB -0.284 31.443 31.700 0.045 0.000 1.975 27 V N -1.505 118.455 119.914 0.076 0.000 3.114 27 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 27 V C -0.496 175.608 176.094 0.016 0.000 1.168 27 V CA -1.186 61.138 62.300 0.041 0.000 1.015 27 V CB 1.974 33.817 31.823 0.034 0.000 1.050 27 V HN 0.141 nan 8.190 nan 0.000 0.433 28 S N 2.489 118.188 115.700 -0.003 0.000 2.474 28 S HA 0.662 5.132 4.470 -0.000 0.000 0.320 28 S C -0.394 174.186 174.600 -0.033 0.000 1.067 28 S CA -0.607 57.584 58.200 -0.016 0.000 1.127 28 S CB -0.525 62.665 63.200 -0.016 0.000 0.971 28 S HN 0.626 nan 8.310 nan 0.000 0.472 29 I N 4.006 124.553 120.570 -0.039 0.000 2.532 29 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 29 I C 0.070 176.142 176.117 -0.075 0.000 1.014 29 I CA -0.354 60.909 61.300 -0.062 0.000 1.340 29 I CB 1.712 39.676 38.000 -0.060 0.000 1.422 29 I HN 0.441 nan 8.210 nan 0.000 0.528 30 T N 4.532 119.023 114.554 -0.105 0.000 3.066 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.318 30 T C -0.576 174.018 174.700 -0.176 0.000 0.979 30 T CA -0.530 61.496 62.100 -0.123 0.000 1.025 30 T CB 1.355 70.147 68.868 -0.127 0.000 1.002 30 T HN 0.683 nan 8.240 nan 0.000 0.453 31 A N 3.959 126.690 122.820 -0.148 0.000 2.303 31 A HA 0.812 5.132 4.320 -0.000 0.000 0.320 31 A C -0.220 177.279 177.584 -0.142 0.000 1.192 31 A CA -0.713 51.225 52.037 -0.164 0.000 0.821 31 A CB 0.361 19.300 19.000 -0.101 0.000 1.188 31 A HN 0.892 nan 8.150 nan 0.000 0.492 32 I N 3.787 124.240 120.570 -0.194 0.000 2.307 32 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 32 I C -0.510 175.651 176.117 0.073 0.000 1.021 32 I CA -0.528 60.744 61.300 -0.048 0.000 1.224 32 I CB 1.352 39.341 38.000 -0.020 0.000 1.376 32 I HN 0.297 nan 8.210 nan 0.000 0.470 33 V N 4.855 124.814 119.914 0.075 0.000 2.509 33 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 33 V C 0.717 176.888 176.094 0.129 0.000 1.047 33 V CA -0.500 61.859 62.300 0.098 0.000 0.952 33 V CB 1.603 33.474 31.823 0.080 0.000 0.988 33 V HN 0.733 nan 8.190 nan 0.000 0.469 34 T N 3.190 117.813 114.554 0.114 0.000 2.932 34 T HA 0.238 4.588 4.350 -0.000 0.000 0.312 34 T C 0.246 175.003 174.700 0.095 0.000 1.071 34 T CA 0.159 62.317 62.100 0.097 0.000 1.128 34 T CB 0.670 69.579 68.868 0.067 0.000 0.984 34 T HN 0.925 nan 8.240 nan 0.000 0.549 35 V N 2.173 122.131 119.914 0.074 0.000 2.771 35 V HA 0.725 4.845 4.120 -0.000 0.000 0.355 35 V C 0.869 176.960 176.094 -0.005 0.000 1.289 35 V CA -0.014 62.313 62.300 0.045 0.000 1.231 35 V CB -0.251 31.608 31.823 0.060 0.000 1.396 35 V HN 0.875 nan 8.190 nan 0.000 0.628 36 A N -0.270 122.545 122.820 -0.008 0.000 2.324 36 A HA 0.382 4.702 4.320 -0.000 0.000 0.220 36 A C 0.469 178.022 177.584 -0.052 0.000 1.209 36 A CA 0.017 52.030 52.037 -0.040 0.000 0.918 36 A CB -0.122 18.853 19.000 -0.041 0.000 0.959 36 A HN 0.596 nan 8.150 nan 0.000 0.507 37 D N 1.666 122.048 120.400 -0.029 0.000 2.443 37 D HA 0.276 4.916 4.640 -0.000 0.000 0.239 37 D C 0.139 176.414 176.300 -0.041 0.000 1.136 37 D CA 0.932 54.915 54.000 -0.029 0.000 0.879 37 D CB 0.711 41.507 40.800 -0.006 0.000 1.195 37 D HN 0.418 nan 8.370 nan 0.000 0.443 38 D N 0.457 120.831 120.400 -0.043 0.000 2.651 38 D HA 0.160 4.800 4.640 -0.000 0.000 0.280 38 D C 0.276 176.557 176.300 -0.031 0.000 1.496 38 D CA -0.550 53.423 54.000 -0.044 0.000 0.792 38 D CB -0.212 40.550 40.800 -0.064 0.000 1.144 38 D HN 0.368 nan 8.370 nan 0.000 0.470 39 G N -0.891 107.897 108.800 -0.021 0.000 2.597 39 G HA2 0.627 4.587 3.960 -0.000 0.000 0.317 39 G HA3 0.627 4.587 3.960 -0.000 0.000 0.317 39 G C 0.644 175.543 174.900 -0.002 0.000 1.230 39 G CA 0.028 45.120 45.100 -0.014 0.000 0.996 39 G HN 0.529 nan 8.290 nan 0.000 0.490 40 G N -0.353 108.446 108.800 -0.002 0.000 2.578 40 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.275 40 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.275 40 G C 1.570 176.492 174.900 0.037 0.000 1.271 40 G CA 1.053 46.158 45.100 0.007 0.000 0.941 40 G HN 1.695 nan 8.290 nan 0.000 0.564 41 S N -0.860 114.884 115.700 0.073 0.000 2.353 41 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 41 S C 2.688 177.367 174.600 0.132 0.000 1.035 41 S CA 2.481 60.797 58.200 0.194 0.000 1.025 41 S CB -0.583 62.747 63.200 0.218 0.000 0.902 41 S HN 1.040 nan 8.310 nan 0.000 0.440 42 S N 0.492 116.227 115.700 0.058 0.000 2.382 42 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 42 S C 2.018 176.622 174.600 0.006 0.000 1.027 42 S CA 1.099 59.309 58.200 0.017 0.000 0.991 42 S CB -1.035 62.170 63.200 0.009 0.000 0.823 42 S HN 0.731 nan 8.310 nan 0.000 0.469 43 G N 1.483 110.290 108.800 0.012 0.000 2.440 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 43 G C 1.533 176.439 174.900 0.010 0.000 1.154 43 G CA 0.562 45.660 45.100 -0.002 0.000 0.767 43 G HN 0.408 nan 8.290 nan 0.000 0.552 44 R N -0.352 120.178 120.500 0.050 0.000 2.075 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.226 44 R C 2.639 178.979 176.300 0.066 0.000 1.114 44 R CA 0.531 56.674 56.100 0.073 0.000 0.972 44 R CB -0.420 29.958 30.300 0.131 0.000 0.869 44 R HN 0.293 nan 8.270 nan 0.000 0.437 45 L N 1.047 122.305 121.223 0.058 0.000 2.042 45 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 45 L C 2.627 179.472 176.870 -0.041 0.000 1.076 45 L CA 1.596 56.423 54.840 -0.022 0.000 0.749 45 L CB -0.491 41.516 42.059 -0.087 0.000 0.893 45 L HN 0.259 nan 8.230 nan 0.000 0.432 46 R N 0.464 120.935 120.500 -0.050 0.000 2.189 46 R HA -0.176 4.164 4.340 -0.000 0.000 0.223 46 R C 2.079 178.349 176.300 -0.049 0.000 1.092 46 R CA 1.345 57.401 56.100 -0.073 0.000 0.989 46 R CB -0.263 29.984 30.300 -0.090 0.000 0.876 46 R HN 0.277 nan 8.270 nan 0.000 0.457 47 K N 1.637 122.021 120.400 -0.027 0.000 2.044 47 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 47 K C 1.601 178.193 176.600 -0.013 0.000 1.045 47 K CA 1.465 57.741 56.287 -0.019 0.000 0.951 47 K CB 0.197 32.691 32.500 -0.010 0.000 0.738 47 K HN 0.464 nan 8.250 nan 0.000 0.443 48 E N -0.263 119.935 120.200 -0.004 0.000 2.479 48 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 48 E C 1.018 177.612 176.600 -0.010 0.000 1.049 48 E CA 0.170 56.569 56.400 -0.002 0.000 0.870 48 E CB 0.456 30.164 29.700 0.012 0.000 0.944 48 E HN 0.160 nan 8.360 nan 0.000 0.492 49 L N 0.681 121.891 121.223 -0.022 0.000 2.749 49 L HA 0.211 4.551 4.340 -0.000 0.000 0.242 49 L C -0.495 176.355 176.870 -0.034 0.000 1.103 49 L CA 0.431 55.254 54.840 -0.028 0.000 0.906 49 L CB 0.337 42.372 42.059 -0.040 0.000 1.228 49 L HN -0.039 nan 8.230 nan 0.000 0.517 50 D N 0.442 120.816 120.400 -0.042 0.000 2.718 50 D HA -0.177 4.463 4.640 -0.000 0.000 0.242 50 D C -0.276 175.981 176.300 -0.071 0.000 1.123 50 D CA 1.072 55.043 54.000 -0.048 0.000 0.690 50 D CB -0.649 40.133 40.800 -0.030 0.000 1.059 50 D HN 0.438 nan 8.370 nan 0.000 0.429 51 I N -4.921 115.582 120.570 -0.112 0.000 3.042 51 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 51 I C -2.638 173.294 176.117 -0.308 0.000 1.117 51 I CA -2.709 58.477 61.300 -0.189 0.000 1.003 51 I CB 2.398 40.302 38.000 -0.160 0.000 1.228 51 I HN -0.332 nan 8.210 nan 0.000 0.443 52 P HA 0.262 nan 4.420 nan 0.000 0.274 52 P C -2.581 174.393 177.300 -0.544 0.000 1.231 52 P CA -1.220 61.512 63.100 -0.614 0.000 0.790 52 P CB 0.005 31.125 31.700 -0.968 0.000 0.951 53 P HA 0.005 nan 4.420 nan 0.000 0.263 53 P C -2.061 175.206 177.300 -0.055 0.000 1.195 53 P CA -0.897 62.123 63.100 -0.133 0.000 0.762 53 P CB 0.186 31.848 31.700 -0.063 0.000 0.799 54 P HA -0.025 nan 4.420 nan 0.000 0.238 54 P C 1.655 179.045 177.300 0.151 0.000 1.183 54 P CA 0.700 63.922 63.100 0.204 0.000 0.813 54 P CB -0.118 31.694 31.700 0.186 0.000 0.944 55 G N 1.557 110.404 108.800 0.079 0.000 2.681 55 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 55 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 55 G C 1.496 176.444 174.900 0.082 0.000 1.210 55 G CA 1.339 46.477 45.100 0.063 0.000 0.783 55 G HN 0.197 nan 8.290 nan 0.000 0.609 56 D N -0.169 120.282 120.400 0.085 0.000 2.182 56 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 56 D C 2.777 179.135 176.300 0.098 0.000 0.986 56 D CA 1.045 55.095 54.000 0.083 0.000 0.847 56 D CB -0.005 40.842 40.800 0.078 0.000 0.942 56 D HN 0.221 nan 8.370 nan 0.000 0.467 57 V N 0.974 120.967 119.914 0.133 0.000 2.379 57 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 57 V C 2.642 178.812 176.094 0.127 0.000 1.044 57 V CA 1.409 63.779 62.300 0.117 0.000 1.036 57 V CB -0.503 31.403 31.823 0.138 0.000 0.664 57 V HN 0.146 nan 8.190 nan 0.000 0.453 58 R N 0.782 121.382 120.500 0.167 0.000 2.094 58 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 58 R C 2.127 178.559 176.300 0.220 0.000 1.137 58 R CA 2.536 58.787 56.100 0.250 0.000 0.943 58 R CB -0.478 29.913 30.300 0.152 0.000 0.850 58 R HN 0.638 nan 8.270 nan 0.000 0.433 59 N N -0.636 118.144 118.700 0.134 0.000 2.120 59 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 59 N C 1.777 177.331 175.510 0.073 0.000 1.024 59 N CA 1.344 54.454 53.050 0.100 0.000 0.852 59 N CB 0.066 38.595 38.487 0.069 0.000 1.003 59 N HN 0.031 nan 8.380 nan 0.000 0.424 60 V N 1.154 121.103 119.914 0.058 0.000 2.295 60 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 60 V C 2.185 178.284 176.094 0.009 0.000 1.049 60 V CA 1.157 63.472 62.300 0.026 0.000 1.024 60 V CB -0.460 31.372 31.823 0.016 0.000 0.648 60 V HN 0.290 nan 8.190 nan 0.000 0.447 61 L N 0.010 121.246 121.223 0.021 0.000 2.013 61 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 61 L C 2.368 179.192 176.870 -0.077 0.000 1.073 61 L CA 1.919 56.741 54.840 -0.031 0.000 0.753 61 L CB -0.707 41.354 42.059 0.002 0.000 0.890 61 L HN 0.181 nan 8.230 nan 0.000 0.432 62 V N -0.822 119.084 119.914 -0.013 0.000 2.667 62 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 62 V C 2.616 178.700 176.094 -0.016 0.000 1.065 62 V CA 1.200 63.485 62.300 -0.026 0.000 1.083 62 V CB -1.085 30.802 31.823 0.106 0.000 0.692 62 V HN 0.520 nan 8.190 nan 0.000 0.468 63 A N -0.175 122.646 122.820 0.001 0.000 1.969 63 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 63 A C 1.985 179.561 177.584 -0.014 0.000 1.169 63 A CA 1.360 53.397 52.037 0.001 0.000 0.635 63 A CB -0.321 18.683 19.000 0.007 0.000 0.810 63 A HN 0.534 nan 8.150 nan 0.000 0.445 64 L N 0.664 121.868 121.223 -0.031 0.000 2.628 64 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 64 L C 0.905 177.743 176.870 -0.053 0.000 1.137 64 L CA 0.015 54.833 54.840 -0.037 0.000 0.909 64 L CB -0.004 42.029 42.059 -0.043 0.000 1.137 64 L HN 0.403 nan 8.230 nan 0.000 0.470 65 S N -0.471 115.188 115.700 -0.069 0.000 2.592 65 S HA 0.286 4.756 4.470 -0.000 0.000 0.271 65 S C 0.242 174.806 174.600 -0.062 0.000 1.326 65 S CA -0.556 57.589 58.200 -0.092 0.000 1.024 65 S CB 1.395 64.509 63.200 -0.144 0.000 0.921 65 S HN 0.076 nan 8.310 nan 0.000 0.527 66 E N 1.387 121.549 120.200 -0.063 0.000 3.651 66 E HA 0.364 4.713 4.350 -0.000 0.000 0.220 66 E C -0.449 176.125 176.600 -0.044 0.000 1.222 66 E CA -0.414 55.960 56.400 -0.043 0.000 1.114 66 E CB 0.909 30.588 29.700 -0.035 0.000 1.278 66 E HN 0.640 nan 8.360 nan 0.000 0.412 67 V N -2.424 117.463 119.914 -0.045 0.000 3.126 67 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 67 V C 0.295 176.377 176.094 -0.021 0.000 1.138 67 V CA -1.249 61.029 62.300 -0.038 0.000 1.034 67 V CB 1.881 33.672 31.823 -0.054 0.000 1.075 67 V HN 0.134 nan 8.190 nan 0.000 0.442 68 E N 1.781 121.973 120.200 -0.013 0.000 2.418 68 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 68 E C -1.908 174.692 176.600 0.001 0.000 1.070 68 E CA -0.884 55.514 56.400 -0.005 0.000 0.931 68 E CB 0.497 30.195 29.700 -0.002 0.000 0.954 68 E HN 0.563 nan 8.360 nan 0.000 0.439 69 P HA -0.212 nan 4.420 nan 0.000 0.216 69 P C 1.330 178.639 177.300 0.017 0.000 1.153 69 P CA 0.787 63.893 63.100 0.011 0.000 0.858 69 P CB 0.166 31.871 31.700 0.009 0.000 0.789 70 L N -1.081 120.149 121.223 0.012 0.000 2.012 70 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 70 L C 2.041 178.925 176.870 0.023 0.000 1.073 70 L CA 2.087 56.935 54.840 0.012 0.000 0.748 70 L CB -1.405 40.657 42.059 0.006 0.000 0.891 70 L HN -0.007 nan 8.230 nan 0.000 0.431 71 L N 0.219 121.457 121.223 0.025 0.000 1.994 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 71 L C 2.637 179.552 176.870 0.075 0.000 1.071 71 L CA 1.821 56.687 54.840 0.043 0.000 0.745 71 L CB -1.005 41.067 42.059 0.022 0.000 0.892 71 L HN 0.342 nan 8.230 nan 0.000 0.431 72 E N -0.866 119.366 120.200 0.052 0.000 2.114 72 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 72 E C 2.138 178.804 176.600 0.110 0.000 1.008 72 E CA 1.637 58.081 56.400 0.074 0.000 0.810 72 E CB -0.025 29.697 29.700 0.038 0.000 0.739 72 E HN 0.563 nan 8.360 nan 0.000 0.456 73 Q N -0.184 119.660 119.800 0.073 0.000 2.124 73 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 73 Q C 2.332 178.383 176.000 0.085 0.000 0.977 73 Q CA 1.166 57.010 55.803 0.068 0.000 0.850 73 Q CB -0.132 28.630 28.738 0.040 0.000 0.901 73 Q HN 0.290 nan 8.270 nan 0.000 0.429 74 L N -0.066 121.205 121.223 0.080 0.000 1.994 74 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 74 L C 1.996 178.939 176.870 0.121 0.000 1.071 74 L CA 1.691 56.573 54.840 0.070 0.000 0.745 74 L CB -0.686 41.410 42.059 0.063 0.000 0.892 74 L HN 0.134 nan 8.230 nan 0.000 0.431 75 F N -0.460 119.502 119.950 0.020 0.000 2.307 75 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 75 F C 2.210 178.023 175.800 0.023 0.000 1.076 75 F CA 1.350 59.364 58.000 0.024 0.000 1.383 75 F CB 0.009 39.018 39.000 0.015 0.000 1.055 75 F HN 0.293 nan 8.300 nan 0.000 0.526 76 Q N -1.334 118.531 119.800 0.109 0.000 2.319 76 Q HA -0.012 4.328 4.340 -0.000 0.000 0.209 76 Q C 0.055 176.033 176.000 -0.036 0.000 0.884 76 Q CA 0.039 55.861 55.803 0.033 0.000 0.938 76 Q CB -0.483 28.299 28.738 0.073 0.000 1.098 76 Q HN 0.424 nan 8.270 nan 0.000 0.517 77 H N 1.464 120.453 119.070 -0.135 0.000 2.972 77 H HA 0.098 4.654 4.556 -0.000 0.000 0.343 77 H C -0.337 174.801 175.328 -0.316 0.000 1.054 77 H CA 0.858 56.771 56.048 -0.225 0.000 1.412 77 H CB 0.388 29.980 29.762 -0.282 0.000 1.385 77 H HN -0.129 nan 8.280 nan 0.000 0.600 78 R N 4.619 124.473 120.500 -1.076 0.000 2.532 78 R HA 0.263 4.602 4.340 -0.000 0.000 0.297 78 R C -1.161 174.625 176.300 -0.858 0.000 0.984 78 R CA -0.781 54.873 56.100 -0.743 0.000 0.884 78 R CB 0.721 30.825 30.300 -0.326 0.000 1.182 78 R HN 0.432 nan 8.270 nan 0.000 0.442 79 F N 2.318 122.112 119.950 -0.260 0.000 2.471 79 F HA 0.157 4.684 4.527 -0.000 0.000 0.353 79 F C 1.264 177.015 175.800 -0.082 0.000 1.113 79 F CA 0.162 58.100 58.000 -0.103 0.000 1.262 79 F CB 1.205 40.210 39.000 0.008 0.000 1.146 79 F HN 0.621 nan 8.300 nan 0.000 0.578 80 E N 0.552 120.831 120.200 0.132 0.000 2.539 80 E HA 0.143 4.493 4.350 -0.000 0.000 0.215 80 E C -0.583 176.053 176.600 0.061 0.000 0.965 80 E CA -0.055 56.380 56.400 0.058 0.000 1.019 80 E CB 0.419 30.134 29.700 0.025 0.000 1.059 80 E HN 0.616 nan 8.360 nan 0.000 0.496 81 N N -1.108 117.650 118.700 0.096 0.000 2.357 81 N HA 0.530 5.270 4.740 -0.000 0.000 0.284 81 N C -0.043 175.486 175.510 0.031 0.000 1.236 81 N CA -0.078 53.004 53.050 0.052 0.000 0.774 81 N CB 2.286 40.803 38.487 0.051 0.000 1.534 81 N HN 0.034 nan 8.380 nan 0.000 0.478 82 G N 0.151 108.948 108.800 -0.004 0.000 2.227 82 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.168 82 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.168 82 G C -0.689 174.184 174.900 -0.044 0.000 1.006 82 G CA -0.579 44.500 45.100 -0.036 0.000 0.684 82 G HN 0.733 nan 8.290 nan 0.000 0.489 83 N N 0.246 118.923 118.700 -0.037 0.000 2.837 83 N HA -0.084 4.656 4.740 -0.000 0.000 0.293 83 N C 1.343 176.820 175.510 -0.056 0.000 1.035 83 N CA 1.239 54.262 53.050 -0.046 0.000 0.831 83 N CB -0.651 37.817 38.487 -0.033 0.000 0.957 83 N HN 1.619 nan 8.380 nan 0.000 0.594 84 G N -0.936 107.816 108.800 -0.080 0.000 3.468 84 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.219 84 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.219 84 G C 0.415 175.272 174.900 -0.072 0.000 0.968 84 G CA 0.027 45.084 45.100 -0.072 0.000 0.851 84 G HN 0.303 nan 8.290 nan 0.000 0.524 85 L N 1.331 122.505 121.223 -0.082 0.000 2.717 85 L HA 0.632 4.972 4.340 -0.000 0.000 0.239 85 L C 1.180 178.036 176.870 -0.024 0.000 1.086 85 L CA 1.117 55.919 54.840 -0.062 0.000 0.897 85 L CB 0.681 42.610 42.059 -0.218 0.000 1.214 85 L HN 0.176 nan 8.230 nan 0.000 0.508 86 S N -0.322 115.346 115.700 -0.053 0.000 2.549 86 S HA 0.397 4.867 4.470 -0.000 0.000 0.286 86 S C 1.369 175.920 174.600 -0.081 0.000 1.314 86 S CA 0.694 58.888 58.200 -0.010 0.000 1.062 86 S CB 0.173 63.357 63.200 -0.027 0.000 0.865 86 S HN 0.906 nan 8.310 nan 0.000 0.498 87 G N 3.273 112.068 108.800 -0.009 0.000 2.253 87 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 87 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 87 G C 0.093 175.010 174.900 0.029 0.000 0.998 87 G CA 0.493 45.571 45.100 -0.038 0.000 0.621 87 G HN 0.857 nan 8.290 nan 0.000 0.524 88 H N 0.590 119.711 119.070 0.084 0.000 2.607 88 H HA 0.532 5.088 4.556 -0.000 0.000 0.367 88 H C 0.366 175.741 175.328 0.078 0.000 1.181 88 H CA 0.450 56.555 56.048 0.096 0.000 1.402 88 H CB 1.239 31.085 29.762 0.140 0.000 1.474 88 H HN 0.201 nan 8.280 nan 0.000 0.596 89 S N 2.224 118.014 115.700 0.150 0.000 2.437 89 S HA 0.070 4.540 4.470 -0.000 0.000 0.305 89 S C 0.924 175.502 174.600 -0.037 0.000 1.109 89 S CA -0.853 57.333 58.200 -0.024 0.000 1.099 89 S CB 0.834 63.995 63.200 -0.065 0.000 1.004 89 S HN 0.509 nan 8.310 nan 0.000 0.475 90 L N 6.255 127.426 121.223 -0.088 0.000 2.079 90 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 90 L C 2.282 179.003 176.870 -0.249 0.000 1.081 90 L CA 2.579 57.403 54.840 -0.026 0.000 0.752 90 L CB -1.167 40.879 42.059 -0.021 0.000 0.896 90 L HN 0.898 nan 8.230 nan 0.000 0.433 91 G N -1.206 107.291 108.800 -0.504 0.000 2.422 91 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 91 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 91 G C 1.473 176.034 174.900 -0.565 0.000 1.146 91 G CA 0.835 45.255 45.100 -1.133 0.000 0.769 91 G HN 0.417 nan 8.290 nan 0.000 0.547 92 N N 0.519 119.056 118.700 -0.271 0.000 2.039 92 N HA -0.030 4.710 4.740 -0.000 0.000 0.193 92 N C 2.308 177.753 175.510 -0.107 0.000 1.044 92 N CA 0.792 53.767 53.050 -0.125 0.000 0.847 92 N CB -0.521 37.911 38.487 -0.091 0.000 1.030 92 N HN 0.283 nan 8.380 nan 0.000 0.422 93 L N -0.020 121.133 121.223 -0.118 0.000 2.079 93 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 93 L C 2.014 178.858 176.870 -0.042 0.000 1.081 93 L CA 0.574 55.364 54.840 -0.084 0.000 0.752 93 L CB -0.426 41.612 42.059 -0.035 0.000 0.896 93 L HN 0.171 nan 8.230 nan 0.000 0.433 94 L N -0.308 120.874 121.223 -0.069 0.000 2.012 94 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 94 L C 2.407 179.311 176.870 0.056 0.000 1.073 94 L CA 1.789 56.626 54.840 -0.004 0.000 0.748 94 L CB -0.759 41.282 42.059 -0.030 0.000 0.891 94 L HN 0.150 nan 8.230 nan 0.000 0.431 95 L N -1.445 119.813 121.223 0.057 0.000 2.017 95 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 95 L C 2.611 179.558 176.870 0.127 0.000 1.073 95 L CA 1.227 56.146 54.840 0.131 0.000 0.745 95 L CB -0.695 41.470 42.059 0.177 0.000 0.894 95 L HN 0.292 nan 8.230 nan 0.000 0.432 96 A N 0.172 123.037 122.820 0.074 0.000 1.873 96 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 96 A C 1.656 179.269 177.584 0.047 0.000 1.193 96 A CA 1.500 53.566 52.037 0.048 0.000 0.629 96 A CB -1.472 17.514 19.000 -0.023 0.000 0.826 96 A HN 0.406 nan 8.150 nan 0.000 0.447 100 S N 0.939 116.678 115.700 0.065 0.000 2.368 100 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 100 S C 1.885 176.507 174.600 0.036 0.000 1.029 100 S CA 1.250 59.474 58.200 0.040 0.000 0.988 100 S CB -0.657 62.559 63.200 0.026 0.000 0.838 100 S HN 0.570 nan 8.310 nan 0.000 0.462 101 I N 1.498 122.090 120.570 0.037 0.000 2.202 101 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 101 I C 2.682 178.818 176.117 0.031 0.000 1.091 101 I CA 1.718 63.036 61.300 0.031 0.000 1.368 101 I CB -0.712 37.306 38.000 0.030 0.000 1.058 101 I HN 0.505 nan 8.210 nan 0.000 0.410 102 T N -2.003 112.575 114.554 0.039 0.000 3.088 102 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 102 T C 1.656 176.381 174.700 0.041 0.000 1.122 102 T CA 0.509 62.630 62.100 0.036 0.000 1.095 102 T CB 0.134 69.023 68.868 0.035 0.000 0.930 102 T HN 0.544 nan 8.240 nan 0.000 0.508 103 G N 1.139 109.968 108.800 0.048 0.000 2.180 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 103 G C -0.240 174.698 174.900 0.064 0.000 0.989 103 G CA 0.425 45.554 45.100 0.048 0.000 0.692 103 G HN 0.760 nan 8.290 nan 0.000 0.526 104 D N -1.595 118.854 120.400 0.082 0.000 2.863 104 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 104 D C 0.702 177.099 176.300 0.161 0.000 1.211 104 D CA -0.771 53.291 54.000 0.103 0.000 0.888 104 D CB 0.980 41.818 40.800 0.064 0.000 1.483 104 D HN -0.128 nan 8.370 nan 0.000 0.533 105 F N 3.881 123.841 119.950 0.017 0.000 2.113 105 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 105 F C 2.025 177.838 175.800 0.022 0.000 1.103 105 F CA 1.886 59.898 58.000 0.019 0.000 1.248 105 F CB -0.383 38.628 39.000 0.019 0.000 0.999 105 F HN 0.503 nan 8.300 nan 0.000 0.475 106 A N 0.265 123.056 122.820 -0.048 0.000 1.972 106 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 106 A C 2.399 179.908 177.584 -0.125 0.000 1.169 106 A CA 1.658 53.598 52.037 -0.162 0.000 0.635 106 A CB -0.821 18.154 19.000 -0.042 0.000 0.810 106 A HN 0.463 nan 8.150 nan 0.000 0.446 107 R N -0.580 119.891 120.500 -0.049 0.000 2.075 107 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 107 R C 2.248 178.522 176.300 -0.043 0.000 1.126 107 R CA 1.449 57.530 56.100 -0.031 0.000 0.963 107 R CB -0.666 29.636 30.300 0.004 0.000 0.858 107 R HN 0.421 nan 8.270 nan 0.000 0.435 108 G N 1.075 109.853 108.800 -0.038 0.000 2.418 108 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 108 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 108 G C 1.443 176.295 174.900 -0.080 0.000 1.158 108 G CA 0.942 46.029 45.100 -0.023 0.000 0.771 108 G HN 0.293 nan 8.290 nan 0.000 0.545 109 I N 0.918 121.365 120.570 -0.206 0.000 2.315 109 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 109 I C 3.011 179.051 176.117 -0.129 0.000 1.117 109 I CA 1.159 62.328 61.300 -0.218 0.000 1.404 109 I CB -0.251 37.520 38.000 -0.383 0.000 1.071 109 I HN 0.301 nan 8.210 nan 0.000 0.419 110 S N 0.551 116.185 115.700 -0.110 0.000 2.351 110 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 110 S C 1.238 175.804 174.600 -0.056 0.000 1.035 110 S CA 1.038 59.194 58.200 -0.074 0.000 1.031 110 S CB -0.219 62.947 63.200 -0.056 0.000 0.928 110 S HN 0.252 nan 8.310 nan 0.000 0.433 114 K N 1.775 122.136 120.400 -0.065 0.000 2.002 114 K HA -0.009 4.311 4.320 -0.000 0.000 0.209 114 K C 1.864 178.429 176.600 -0.057 0.000 1.048 114 K CA 1.814 58.070 56.287 -0.052 0.000 0.930 114 K CB -0.413 32.065 32.500 -0.036 0.000 0.714 114 K HN 0.160 nan 8.250 nan 0.000 0.438 115 V N 2.080 121.959 119.914 -0.059 0.000 2.252 115 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 115 V C 2.106 178.142 176.094 -0.096 0.000 1.056 115 V CA 1.743 64.007 62.300 -0.060 0.000 1.022 115 V CB -0.448 31.350 31.823 -0.042 0.000 0.641 115 V HN 0.301 nan 8.190 nan 0.000 0.445 116 L N 0.531 121.660 121.223 -0.157 0.000 2.610 116 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 116 L C 0.620 177.411 176.870 -0.132 0.000 1.149 116 L CA 0.203 54.923 54.840 -0.200 0.000 0.872 116 L CB -0.815 41.038 42.059 -0.342 0.000 0.992 116 L HN 0.499 nan 8.230 nan 0.000 0.447 117 N N 0.037 118.679 118.700 -0.095 0.000 2.705 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.255 117 N C -0.216 175.250 175.510 -0.073 0.000 1.008 117 N CA 0.285 53.293 53.050 -0.070 0.000 0.742 117 N CB -1.409 37.045 38.487 -0.056 0.000 0.906 117 N HN 0.035 nan 8.380 nan 0.000 0.541 118 V N 0.702 120.566 119.914 -0.084 0.000 2.599 118 V HA -0.043 4.077 4.120 -0.000 0.000 0.300 118 V C 1.553 177.614 176.094 -0.056 0.000 1.034 118 V CA 0.178 62.431 62.300 -0.078 0.000 1.115 118 V CB 0.835 32.606 31.823 -0.087 0.000 0.934 118 V HN 0.261 nan 8.190 nan 0.000 0.485 119 R N 3.677 124.149 120.500 -0.047 0.000 2.891 119 R HA 0.503 4.843 4.340 -0.000 0.000 0.248 119 R C 0.469 176.750 176.300 -0.033 0.000 1.439 119 R CA 0.793 56.873 56.100 -0.033 0.000 1.288 119 R CB -0.354 29.933 30.300 -0.022 0.000 1.212 119 R HN 1.072 nan 8.270 nan 0.000 0.605 120 G N 1.527 110.305 108.800 -0.038 0.000 2.293 120 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.282 120 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.282 120 G C -1.732 173.138 174.900 -0.049 0.000 1.299 120 G CA -0.890 44.185 45.100 -0.041 0.000 1.018 120 G HN 0.347 nan 8.290 nan 0.000 0.478 121 K N -0.814 119.553 120.400 -0.055 0.000 2.324 121 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 121 K C -1.359 175.198 176.600 -0.071 0.000 0.932 121 K CA -0.810 55.441 56.287 -0.060 0.000 0.799 121 K CB 2.268 34.735 32.500 -0.056 0.000 1.154 121 K HN 1.176 nan 8.250 nan 0.000 0.425 122 V N 6.474 126.344 119.914 -0.073 0.000 2.577 122 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 122 V C -1.671 174.373 176.094 -0.083 0.000 1.042 122 V CA -0.635 61.619 62.300 -0.077 0.000 0.872 122 V CB 1.270 33.050 31.823 -0.071 0.000 0.998 122 V HN 0.746 nan 8.190 nan 0.000 0.423 123 L N 8.450 129.631 121.223 -0.070 0.000 2.370 123 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 123 L C -2.453 174.406 176.870 -0.019 0.000 1.002 123 L CA -1.905 52.901 54.840 -0.057 0.000 0.818 123 L CB 2.895 44.935 42.059 -0.032 0.000 1.325 123 L HN 0.467 nan 8.230 nan 0.000 0.418 124 P HA 0.104 nan 4.420 nan 0.000 0.277 124 P C 0.033 177.413 177.300 0.134 0.000 1.240 124 P CA -0.406 62.758 63.100 0.108 0.000 0.798 124 P CB 1.536 33.360 31.700 0.206 0.000 0.979 125 A N 1.695 124.610 122.820 0.158 0.000 2.125 125 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 125 A C 1.089 178.750 177.584 0.129 0.000 1.156 125 A CA 1.419 53.545 52.037 0.149 0.000 0.671 125 A CB -0.549 18.533 19.000 0.136 0.000 0.794 125 A HN 0.665 nan 8.150 nan 0.000 0.459 126 S N -2.867 112.921 115.700 0.145 0.000 2.565 126 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 126 S C -0.380 174.327 174.600 0.178 0.000 1.144 126 S CA -0.517 57.759 58.200 0.127 0.000 0.849 126 S CB 0.799 64.053 63.200 0.090 0.000 1.103 126 S HN 0.167 nan 8.310 nan 0.000 0.455 127 N N 1.421 120.212 118.700 0.151 0.000 2.449 127 N HA 0.255 4.995 4.740 -0.000 0.000 0.191 127 N C -0.083 175.509 175.510 0.136 0.000 1.161 127 N CA 0.439 53.605 53.050 0.194 0.000 0.863 127 N CB -0.008 38.560 38.487 0.134 0.000 0.980 127 N HN 0.451 nan 8.380 nan 0.000 0.458 128 R N -1.018 119.526 120.500 0.074 0.000 2.740 128 R HA 0.278 4.618 4.340 -0.000 0.000 0.273 128 R C -0.634 175.648 176.300 -0.030 0.000 0.998 128 R CA -0.739 55.364 56.100 0.005 0.000 0.900 128 R CB 1.475 31.786 30.300 0.018 0.000 1.223 128 R HN -0.052 nan 8.270 nan 0.000 0.466 129 S N 1.344 116.996 115.700 -0.079 0.000 2.554 129 S HA 0.137 4.606 4.470 -0.000 0.000 0.290 129 S C 0.121 174.699 174.600 -0.038 0.000 1.309 129 S CA 0.211 58.360 58.200 -0.085 0.000 1.047 129 S CB 0.197 63.342 63.200 -0.092 0.000 0.828 129 S HN 0.377 nan 8.310 nan 0.000 0.509 130 I N 3.506 124.053 120.570 -0.039 0.000 2.730 130 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 130 I C -0.657 175.424 176.117 -0.060 0.000 1.089 130 I CA -0.728 60.558 61.300 -0.022 0.000 1.041 130 I CB 2.032 40.030 38.000 -0.003 0.000 1.235 130 I HN 0.547 nan 8.210 nan 0.000 0.423 131 I N 5.373 125.898 120.570 -0.075 0.000 2.404 131 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 131 I C -0.868 175.046 176.117 -0.339 0.000 0.992 131 I CA -0.809 60.364 61.300 -0.212 0.000 1.149 131 I CB 2.029 39.884 38.000 -0.242 0.000 1.315 131 I HN 0.268 nan 8.210 nan 0.000 0.446 132 L N 7.247 128.229 121.223 -0.400 0.000 2.289 132 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 132 L C -0.687 175.800 176.870 -0.639 0.000 1.049 132 L CA 0.156 54.769 54.840 -0.379 0.000 0.804 132 L CB 0.491 42.431 42.059 -0.199 0.000 1.195 132 L HN 0.456 nan 8.230 nan 0.000 0.428 133 H N 3.255 122.016 119.070 -0.515 0.000 2.622 133 H HA 0.700 5.256 4.556 -0.000 0.000 0.363 133 H C -0.500 174.495 175.328 -0.555 0.000 1.151 133 H CA -0.702 54.924 56.048 -0.704 0.000 1.184 133 H CB 2.100 30.969 29.762 -1.488 0.000 1.643 133 H HN 0.793 nan 8.280 nan 0.000 0.531 134 G N 1.067 109.780 108.800 -0.144 0.000 2.590 134 G HA2 0.337 4.296 3.960 -0.000 0.000 0.310 134 G HA3 0.337 4.296 3.960 -0.000 0.000 0.310 134 G C -0.626 174.347 174.900 0.120 0.000 1.347 134 G CA -0.493 44.604 45.100 -0.004 0.000 0.963 134 G HN 0.600 nan 8.290 nan 0.000 0.494 138 D N 0.146 120.551 120.400 0.008 0.000 2.319 138 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 138 D C 1.347 177.652 176.300 0.008 0.000 1.094 138 D CA 0.968 54.973 54.000 0.007 0.000 0.856 138 D CB 0.194 40.998 40.800 0.007 0.000 0.915 138 D HN 0.508 nan 8.370 nan 0.000 0.517 139 G N 0.511 109.318 108.800 0.012 0.000 2.205 139 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 139 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 139 G C 0.557 175.472 174.900 0.025 0.000 0.980 139 G CA 0.608 45.717 45.100 0.015 0.000 0.632 139 G HN 0.828 nan 8.290 nan 0.000 0.533 140 T N 0.052 114.620 114.554 0.023 0.000 2.930 140 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 140 T C 0.402 175.130 174.700 0.047 0.000 1.045 140 T CA -0.414 61.703 62.100 0.029 0.000 1.134 140 T CB 1.273 70.152 68.868 0.019 0.000 0.961 140 T HN 0.380 nan 8.240 nan 0.000 0.545 141 I N 3.560 124.166 120.570 0.061 0.000 2.377 141 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 141 I C -0.194 175.964 176.117 0.068 0.000 0.987 141 I CA -1.045 60.312 61.300 0.096 0.000 1.185 141 I CB 1.559 39.642 38.000 0.137 0.000 1.341 141 I HN 0.565 nan 8.210 nan 0.000 0.455 142 V N 5.412 125.359 119.914 0.054 0.000 2.487 142 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 142 V C 0.105 176.199 176.094 0.001 0.000 1.028 142 V CA -0.502 61.808 62.300 0.016 0.000 0.860 142 V CB 1.954 33.768 31.823 -0.015 0.000 0.991 142 V HN 0.767 nan 8.190 nan 0.000 0.427 143 T N 3.338 117.895 114.554 0.005 0.000 2.771 143 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 143 T C 0.175 174.794 174.700 -0.136 0.000 0.982 143 T CA 0.163 62.232 62.100 -0.053 0.000 0.978 143 T CB 1.235 70.155 68.868 0.086 0.000 0.930 143 T HN 1.478 nan 8.240 nan 0.000 0.447 144 G N 2.869 111.519 108.800 -0.250 0.000 3.438 144 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 144 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 144 G C 0.430 175.240 174.900 -0.149 0.000 1.192 144 G CA -0.172 44.818 45.100 -0.183 0.000 1.013 144 G HN 0.609 nan 8.290 nan 0.000 0.530 145 E N 1.833 121.945 120.200 -0.145 0.000 2.068 145 E HA -0.269 4.081 4.350 -0.000 0.000 0.207 145 E C 2.579 179.139 176.600 -0.066 0.000 1.032 145 E CA 2.747 59.088 56.400 -0.099 0.000 0.839 145 E CB -0.398 29.255 29.700 -0.078 0.000 0.758 145 E HN 1.145 nan 8.360 nan 0.000 0.457 146 S N -0.560 115.106 115.700 -0.056 0.000 2.469 146 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 146 S C 2.054 176.631 174.600 -0.039 0.000 0.998 146 S CA 1.235 59.412 58.200 -0.039 0.000 0.957 146 S CB -0.076 63.104 63.200 -0.033 0.000 0.764 146 S HN 0.142 nan 8.310 nan 0.000 0.514 147 S N 1.050 116.720 115.700 -0.049 0.000 2.503 147 S HA 0.348 4.818 4.470 -0.000 0.000 0.217 147 S C 1.528 176.102 174.600 -0.043 0.000 0.999 147 S CA 0.094 58.268 58.200 -0.042 0.000 0.914 147 S CB -0.310 62.864 63.200 -0.043 0.000 0.782 147 S HN 0.516 nan 8.310 nan 0.000 0.520 148 I N 2.226 122.764 120.570 -0.054 0.000 2.142 148 I HA -0.110 4.059 4.170 -0.000 0.000 0.240 148 I C -0.961 175.127 176.117 -0.048 0.000 1.078 148 I CA 1.189 62.455 61.300 -0.057 0.000 1.343 148 I CB -1.598 36.359 38.000 -0.071 0.000 1.046 148 I HN 0.149 nan 8.210 nan 0.000 0.405 149 P HA -0.156 nan 4.420 nan 0.000 0.219 149 P C 1.111 178.397 177.300 -0.023 0.000 1.146 149 P CA 1.393 64.475 63.100 -0.030 0.000 0.808 149 P CB -0.047 31.643 31.700 -0.017 0.000 0.779 150 K N -0.843 119.544 120.400 -0.022 0.000 2.525 150 K HA 0.139 4.459 4.320 -0.000 0.000 0.192 150 K C 1.794 178.385 176.600 -0.015 0.000 1.029 150 K CA 0.499 56.776 56.287 -0.017 0.000 1.029 150 K CB -0.247 32.243 32.500 -0.017 0.000 0.814 150 K HN 0.050 nan 8.250 nan 0.000 0.503 151 A N 0.268 123.076 122.820 -0.020 0.000 2.072 151 A HA 0.133 4.452 4.320 -0.000 0.000 0.216 151 A C 1.816 179.393 177.584 -0.011 0.000 1.156 151 A CA 1.057 53.085 52.037 -0.015 0.000 0.701 151 A CB -0.455 18.533 19.000 -0.020 0.000 0.816 151 A HN 0.380 nan 8.150 nan 0.000 0.458 152 G N -0.632 108.160 108.800 -0.013 0.000 2.245 152 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 152 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 152 G C 0.526 175.424 174.900 -0.004 0.000 0.985 152 G CA 1.094 46.191 45.100 -0.006 0.000 0.625 152 G HN 0.651 nan 8.290 nan 0.000 0.536 153 K N 0.118 120.512 120.400 -0.010 0.000 2.273 153 K HA 0.521 4.840 4.320 -0.000 0.000 0.240 153 K C 0.498 177.092 176.600 -0.012 0.000 1.056 153 K CA -0.290 55.993 56.287 -0.006 0.000 0.910 153 K CB 0.543 33.038 32.500 -0.008 0.000 1.196 153 K HN 0.160 nan 8.250 nan 0.000 0.509 154 K N 1.587 121.986 120.400 -0.000 0.000 2.234 154 K HA 0.230 4.550 4.320 -0.000 0.000 0.277 154 K C -0.660 175.922 176.600 -0.030 0.000 1.038 154 K CA -0.309 55.985 56.287 0.012 0.000 0.888 154 K CB 0.451 32.983 32.500 0.053 0.000 1.091 154 K HN 0.389 nan 8.250 nan 0.000 0.467 155 I N 4.449 124.951 120.570 -0.114 0.000 2.588 155 I HA -0.027 4.143 4.170 -0.000 0.000 0.283 155 I C 1.087 177.131 176.117 -0.122 0.000 1.119 155 I CA 0.087 61.243 61.300 -0.240 0.000 1.419 155 I CB 0.932 38.508 38.000 -0.707 0.000 1.394 155 I HN 0.697 nan 8.210 nan 0.000 0.562 156 K N 5.658 126.026 120.400 -0.053 0.000 2.387 156 K HA 0.298 4.618 4.320 -0.000 0.000 0.197 156 K C 0.201 176.870 176.600 0.114 0.000 1.127 156 K CA 0.412 56.723 56.287 0.040 0.000 0.950 156 K CB 0.590 33.108 32.500 0.031 0.000 1.017 156 K HN 0.608 nan 8.250 nan 0.000 0.519 157 R N -0.077 120.504 120.500 0.134 0.000 2.664 157 R HA 0.344 4.684 4.340 -0.000 0.000 0.260 157 R C -1.831 174.696 176.300 0.377 0.000 1.062 157 R CA -0.569 55.724 56.100 0.322 0.000 0.902 157 R CB 1.474 31.864 30.300 0.150 0.000 1.258 157 R HN -0.031 nan 8.270 nan 0.000 0.465 158 V N 0.580 120.840 119.914 0.578 0.000 2.823 158 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 158 V C -0.949 175.418 176.094 0.455 0.000 1.072 158 V CA -0.767 61.734 62.300 0.334 0.000 0.937 158 V CB 1.530 33.446 31.823 0.154 0.000 1.013 158 V HN 0.674 nan 8.190 nan 0.000 0.430 159 F N 1.914 121.973 119.950 0.182 0.000 2.613 159 F HA 0.932 5.459 4.527 -0.000 0.000 0.310 159 F C -1.511 174.411 175.800 0.204 0.000 1.085 159 F CA -1.485 56.614 58.000 0.165 0.000 0.945 159 F CB 1.162 40.229 39.000 0.112 0.000 1.298 159 F HN 0.444 nan 8.300 nan 0.000 0.455 160 L N 1.394 122.782 121.223 0.276 0.000 2.399 160 L HA 0.817 5.157 4.340 -0.000 0.000 0.265 160 L C 0.133 177.161 176.870 0.265 0.000 1.089 160 L CA -0.169 54.783 54.840 0.187 0.000 0.802 160 L CB 1.748 43.877 42.059 0.118 0.000 1.180 160 L HN 0.886 nan 8.230 nan 0.000 0.454 161 T N 1.884 116.565 114.554 0.211 0.000 2.956 161 T HA 0.486 4.836 4.350 -0.000 0.000 0.312 161 T C -2.745 172.025 174.700 0.117 0.000 1.151 161 T CA -0.831 61.395 62.100 0.209 0.000 1.024 161 T CB 2.483 71.577 68.868 0.377 0.000 1.140 161 T HN 0.348 nan 8.240 nan 0.000 0.473 162 P HA 0.288 nan 4.420 nan 0.000 0.274 162 P C 0.398 177.750 177.300 0.086 0.000 1.256 162 P CA -0.352 62.799 63.100 0.086 0.000 0.795 162 P CB 1.177 32.912 31.700 0.058 0.000 1.038 163 K N 1.036 121.481 120.400 0.074 0.000 2.103 163 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 163 K C 1.013 177.643 176.600 0.051 0.000 1.052 163 K CA 1.900 58.227 56.287 0.066 0.000 0.945 163 K CB -1.165 31.363 32.500 0.047 0.000 0.722 163 K HN 0.493 nan 8.250 nan 0.000 0.443 164 D N -0.684 119.742 120.400 0.043 0.000 2.332 164 D HA -0.025 4.615 4.640 -0.000 0.000 0.244 164 D C -0.474 175.850 176.300 0.040 0.000 1.136 164 D CA 0.047 54.068 54.000 0.036 0.000 0.884 164 D CB -0.282 40.536 40.800 0.030 0.000 0.906 164 D HN -0.123 nan 8.370 nan 0.000 0.520 165 T N 0.954 115.536 114.554 0.047 0.000 2.902 165 T HA 0.075 4.425 4.350 -0.000 0.000 0.301 165 T C 0.156 174.884 174.700 0.046 0.000 1.012 165 T CA -0.007 62.122 62.100 0.048 0.000 1.151 165 T CB 0.642 69.543 68.868 0.054 0.000 0.946 165 T HN 0.148 nan 8.240 nan 0.000 0.542 166 K N 4.430 124.859 120.400 0.047 0.000 2.324 166 K HA 0.456 4.776 4.320 -0.000 0.000 0.253 166 K C -2.447 174.187 176.600 0.057 0.000 0.932 166 K CA -1.998 54.318 56.287 0.047 0.000 0.799 166 K CB 1.865 34.390 32.500 0.042 0.000 1.154 166 K HN 0.348 nan 8.250 nan 0.000 0.425 167 P HA 0.169 nan 4.420 nan 0.000 0.279 167 P C -0.504 176.836 177.300 0.066 0.000 1.252 167 P CA -0.528 62.616 63.100 0.072 0.000 0.811 167 P CB 0.831 32.577 31.700 0.076 0.000 1.035 168 L N 2.255 123.520 121.223 0.070 0.000 2.456 168 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 168 L C 2.423 179.321 176.870 0.046 0.000 1.189 168 L CA -0.090 54.782 54.840 0.054 0.000 0.846 168 L CB 0.198 42.285 42.059 0.046 0.000 1.111 168 L HN 0.549 nan 8.230 nan 0.000 0.475 169 R N 1.461 121.982 120.500 0.036 0.000 2.127 169 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 169 R C 1.517 177.833 176.300 0.027 0.000 1.134 169 R CA 1.621 57.739 56.100 0.030 0.000 0.975 169 R CB 0.208 30.522 30.300 0.023 0.000 0.865 169 R HN 0.654 nan 8.270 nan 0.000 0.447 170 E N -0.650 119.563 120.200 0.021 0.000 2.106 170 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 170 E C 1.797 178.407 176.600 0.016 0.000 0.984 170 E CA 1.331 57.738 56.400 0.011 0.000 0.806 170 E CB -0.498 29.201 29.700 -0.001 0.000 0.750 170 E HN 0.548 nan 8.360 nan 0.000 0.458 171 G N 0.933 109.753 108.800 0.033 0.000 2.446 171 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 171 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 171 G C 1.335 176.281 174.900 0.076 0.000 1.168 171 G CA 0.622 45.756 45.100 0.056 0.000 0.771 171 G HN 0.122 nan 8.290 nan 0.000 0.551 172 L N 0.850 122.116 121.223 0.072 0.000 2.012 172 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 172 L C 2.576 179.477 176.870 0.050 0.000 1.073 172 L CA 1.831 56.713 54.840 0.069 0.000 0.748 172 L CB -1.411 40.679 42.059 0.052 0.000 0.891 172 L HN 0.417 nan 8.230 nan 0.000 0.431 173 E N -0.427 119.793 120.200 0.033 0.000 2.023 173 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 173 E C 2.218 178.826 176.600 0.014 0.000 1.003 173 E CA 1.445 57.857 56.400 0.020 0.000 0.809 173 E CB 0.019 29.726 29.700 0.012 0.000 0.755 173 E HN 0.424 nan 8.360 nan 0.000 0.449 174 A N 1.011 123.834 122.820 0.005 0.000 1.927 174 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 174 A C 2.171 179.751 177.584 -0.006 0.000 1.185 174 A CA 1.813 53.840 52.037 -0.017 0.000 0.639 174 A CB -0.808 18.163 19.000 -0.047 0.000 0.820 174 A HN 0.363 nan 8.150 nan 0.000 0.451 175 I N -1.427 119.161 120.570 0.030 0.000 2.252 175 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 175 I C 2.707 178.853 176.117 0.048 0.000 1.102 175 I CA 1.535 62.874 61.300 0.065 0.000 1.385 175 I CB -0.394 37.694 38.000 0.147 0.000 1.064 175 I HN 0.382 nan 8.210 nan 0.000 0.414 176 R N 1.837 122.360 120.500 0.039 0.000 2.083 176 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 176 R C 2.028 178.340 176.300 0.019 0.000 1.137 176 R CA 1.739 57.856 56.100 0.029 0.000 0.951 176 R CB -0.033 30.281 30.300 0.024 0.000 0.851 176 R HN 0.341 nan 8.270 nan 0.000 0.434 177 K N -0.024 120.382 120.400 0.011 0.000 2.418 177 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 177 K C 0.572 177.173 176.600 0.001 0.000 1.035 177 K CA 0.283 56.573 56.287 0.004 0.000 1.003 177 K CB 0.223 32.722 32.500 -0.001 0.000 0.793 177 K HN 0.143 nan 8.250 nan 0.000 0.494 178 A N 2.221 125.042 122.820 0.001 0.000 2.587 178 A HA -0.115 4.205 4.320 -0.000 0.000 0.235 178 A C 0.380 177.964 177.584 0.001 0.000 1.044 178 A CA 0.299 52.333 52.037 -0.005 0.000 0.754 178 A CB 0.127 19.128 19.000 0.001 0.000 0.968 178 A HN 0.165 nan 8.150 nan 0.000 0.509 179 D N 0.498 120.895 120.400 -0.005 0.000 2.301 179 D HA 0.164 4.804 4.640 -0.000 0.000 0.206 179 D C -0.028 176.272 176.300 -0.000 0.000 0.979 179 D CA 1.113 55.113 54.000 -0.000 0.000 0.874 179 D CB 0.480 41.279 40.800 -0.001 0.000 0.968 179 D HN 0.278 nan 8.370 nan 0.000 0.510 180 V N 1.333 121.242 119.914 -0.008 0.000 2.888 180 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 180 V C -0.569 175.520 176.094 -0.008 0.000 1.114 180 V CA -0.750 61.545 62.300 -0.009 0.000 0.940 180 V CB 3.077 34.885 31.823 -0.024 0.000 1.021 180 V HN -0.129 nan 8.190 nan 0.000 0.426 181 I N 3.618 124.197 120.570 0.016 0.000 2.410 181 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 181 I C -0.793 175.359 176.117 0.058 0.000 1.009 181 I CA -0.815 60.515 61.300 0.050 0.000 1.111 181 I CB 2.052 40.122 38.000 0.117 0.000 1.262 181 I HN 0.293 nan 8.210 nan 0.000 0.443 182 V N 6.894 126.828 119.914 0.034 0.000 2.350 182 V HA 0.364 4.484 4.120 -0.000 0.000 0.276 182 V C 0.227 176.395 176.094 0.124 0.000 1.028 182 V CA -0.566 61.750 62.300 0.028 0.000 0.860 182 V CB 1.480 33.268 31.823 -0.058 0.000 0.990 182 V HN 0.409 nan 8.190 nan 0.000 0.453 183 I N 4.787 125.453 120.570 0.160 0.000 2.315 183 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 183 I C 0.878 177.110 176.117 0.191 0.000 1.006 183 I CA 0.622 62.063 61.300 0.235 0.000 1.265 183 I CB 0.361 38.518 38.000 0.261 0.000 1.387 183 I HN 0.916 nan 8.210 nan 0.000 0.475 184 G N 8.912 117.802 108.800 0.150 0.000 2.698 184 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.225 184 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.225 184 G C -3.012 171.869 174.900 -0.032 0.000 1.345 184 G CA -0.961 44.172 45.100 0.054 0.000 0.871 184 G HN 0.473 nan 8.290 nan 0.000 0.540 185 P HA 0.583 nan 4.420 nan 0.000 0.276 185 P C 0.523 177.837 177.300 0.023 0.000 1.252 185 P CA 1.083 64.155 63.100 -0.046 0.000 0.802 185 P CB 1.495 33.172 31.700 -0.037 0.000 1.035 186 G N -0.369 108.453 108.800 0.037 0.000 2.347 186 G HA2 0.090 4.050 3.960 -0.000 0.000 0.321 186 G HA3 0.090 4.050 3.960 -0.000 0.000 0.321 186 G C -1.132 173.791 174.900 0.039 0.000 1.412 186 G CA -0.791 44.333 45.100 0.040 0.000 0.990 186 G HN 0.416 nan 8.290 nan 0.000 0.637 187 S N 0.157 115.875 115.700 0.030 0.000 2.575 187 S HA 0.071 4.541 4.470 -0.000 0.000 0.295 187 S C 1.738 176.336 174.600 -0.003 0.000 1.267 187 S CA 0.275 58.487 58.200 0.021 0.000 1.074 187 S CB 1.130 64.344 63.200 0.022 0.000 0.829 187 S HN 1.222 nan 8.310 nan 0.000 0.497 188 L N 4.487 125.681 121.223 -0.049 0.000 1.970 188 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 188 L C 1.592 178.276 176.870 -0.311 0.000 1.071 188 L CA 2.099 56.818 54.840 -0.201 0.000 0.751 188 L CB -0.737 41.074 42.059 -0.414 0.000 0.889 188 L HN 0.772 nan 8.230 nan 0.000 0.432 189 Y N -0.762 119.486 120.300 -0.086 0.000 2.420 189 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 189 Y C 2.484 178.335 175.900 -0.083 0.000 1.119 189 Y CA 1.205 59.240 58.100 -0.109 0.000 1.229 189 Y CB -0.858 37.535 38.460 -0.112 0.000 1.026 189 Y HN 0.411 nan 8.280 nan 0.000 0.554 190 T N -5.445 109.154 114.554 0.075 0.000 3.040 190 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 190 T C 1.397 176.106 174.700 0.015 0.000 1.058 190 T CA 0.760 62.879 62.100 0.032 0.000 0.988 190 T CB 0.058 68.940 68.868 0.023 0.000 0.993 190 T HN 0.071 nan 8.240 nan 0.000 0.519 191 S N -0.108 115.600 115.700 0.014 0.000 3.171 191 S HA 0.261 4.731 4.470 -0.000 0.000 0.258 191 S C 1.800 176.416 174.600 0.026 0.000 1.083 191 S CA 0.219 58.433 58.200 0.023 0.000 0.801 191 S CB 0.114 63.334 63.200 0.032 0.000 0.831 191 S HN 0.244 nan 8.310 nan 0.000 0.462 192 V N 3.031 122.954 119.914 0.014 0.000 2.239 192 V HA -0.036 4.084 4.120 -0.000 0.000 0.242 192 V C 2.213 178.283 176.094 -0.040 0.000 1.038 192 V CA 1.580 63.889 62.300 0.015 0.000 1.002 192 V CB -0.810 31.034 31.823 0.036 0.000 0.641 192 V HN 0.335 nan 8.190 nan 0.000 0.449 193 L N 0.764 121.931 121.223 -0.093 0.000 2.012 193 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 193 L C 0.051 176.882 176.870 -0.065 0.000 1.073 193 L CA 1.849 56.612 54.840 -0.129 0.000 0.748 193 L CB -1.751 40.172 42.059 -0.226 0.000 0.891 193 L HN 0.377 nan 8.230 nan 0.000 0.431 194 P HA -0.145 nan 4.420 nan 0.000 0.228 194 P C 0.863 178.165 177.300 0.002 0.000 1.151 194 P CA 1.313 64.409 63.100 -0.007 0.000 0.770 194 P CB -0.040 31.657 31.700 -0.006 0.000 0.786 195 N N -0.215 118.482 118.700 -0.005 0.000 2.368 195 N HA 0.043 4.783 4.740 -0.000 0.000 0.178 195 N C 1.825 177.272 175.510 -0.104 0.000 1.021 195 N CA 0.540 53.598 53.050 0.013 0.000 0.875 195 N CB -0.486 38.053 38.487 0.087 0.000 1.020 195 N HN 0.105 nan 8.380 nan 0.000 0.433 196 L N 0.517 121.635 121.223 -0.175 0.000 2.179 196 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 196 L C 1.829 178.613 176.870 -0.144 0.000 1.096 196 L CA 0.440 55.116 54.840 -0.274 0.000 0.779 196 L CB -0.182 41.731 42.059 -0.242 0.000 0.922 196 L HN 0.097 nan 8.230 nan 0.000 0.443 197 L N -0.174 121.014 121.223 -0.059 0.000 2.622 197 L HA -0.014 4.326 4.340 -0.000 0.000 0.233 197 L C 0.521 177.402 176.870 0.018 0.000 1.156 197 L CA -0.268 54.577 54.840 0.009 0.000 0.866 197 L CB -0.269 41.830 42.059 0.066 0.000 0.980 197 L HN -0.009 nan 8.230 nan 0.000 0.448 198 V N 1.269 121.181 119.914 -0.004 0.000 2.585 198 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 198 V C -1.821 174.282 176.094 0.014 0.000 1.035 198 V CA -1.274 61.038 62.300 0.020 0.000 1.084 198 V CB 0.360 32.200 31.823 0.030 0.000 0.953 198 V HN 0.059 nan 8.190 nan 0.000 0.483 199 P HA 0.085 nan 4.420 nan 0.000 0.257 199 P C 0.982 178.294 177.300 0.019 0.000 1.162 199 P CA 1.808 64.923 63.100 0.025 0.000 0.762 199 P CB 0.190 31.910 31.700 0.033 0.000 0.753 200 G N 3.326 112.132 108.800 0.011 0.000 2.284 200 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.230 200 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.230 200 G C 1.001 175.902 174.900 0.002 0.000 1.021 200 G CA 0.118 45.225 45.100 0.011 0.000 0.619 200 G HN 0.412 nan 8.290 nan 0.000 0.510 201 I N 1.497 122.056 120.570 -0.018 0.000 2.113 201 I HA -0.146 4.024 4.170 -0.000 0.000 0.238 201 I C 3.054 179.117 176.117 -0.089 0.000 1.070 201 I CA 1.901 63.163 61.300 -0.062 0.000 1.332 201 I CB -1.841 36.066 38.000 -0.157 0.000 1.044 201 I HN 0.425 nan 8.210 nan 0.000 0.402 202 c N 0.948 119.494 118.600 -0.091 0.000 2.398 202 c HA -0.198 4.372 4.570 -0.000 0.000 0.276 202 c C 2.769 176.836 174.090 -0.039 0.000 1.222 202 c CA 1.059 57.342 56.329 -0.076 0.000 1.746 202 c CB -1.196 41.285 42.510 -0.048 0.000 2.039 202 c HN 0.527 nan 8.230 nan 0.000 0.470 203 E N 1.230 121.417 120.200 -0.020 0.000 2.031 203 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 203 E C 2.396 178.998 176.600 0.003 0.000 0.994 203 E CA 1.422 57.819 56.400 -0.006 0.000 0.800 203 E CB -0.506 29.194 29.700 0.000 0.000 0.752 203 E HN 0.614 nan 8.360 nan 0.000 0.447 204 A N 0.910 123.736 122.820 0.010 0.000 1.917 204 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 204 A C 2.255 179.862 177.584 0.039 0.000 1.182 204 A CA 1.607 53.661 52.037 0.030 0.000 0.633 204 A CB -0.820 18.209 19.000 0.048 0.000 0.819 204 A HN 0.213 nan 8.150 nan 0.000 0.448 205 I N -0.803 119.783 120.570 0.028 0.000 2.286 205 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 205 I C 2.450 178.583 176.117 0.026 0.000 1.104 205 I CA 1.546 62.871 61.300 0.043 0.000 1.397 205 I CB -0.332 37.677 38.000 0.016 0.000 1.072 205 I HN 0.281 nan 8.210 nan 0.000 0.417 206 K N 0.462 120.867 120.400 0.008 0.000 2.001 206 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 206 K C 2.134 178.742 176.600 0.013 0.000 1.050 206 K CA 1.339 57.630 56.287 0.007 0.000 0.934 206 K CB -0.303 32.197 32.500 -0.000 0.000 0.718 206 K HN 0.208 nan 8.250 nan 0.000 0.443 207 Q N 0.920 120.728 119.800 0.014 0.000 2.376 207 Q HA -0.056 4.284 4.340 -0.000 0.000 0.211 207 Q C 0.811 176.822 176.000 0.020 0.000 0.986 207 Q CA 0.648 56.460 55.803 0.016 0.000 0.886 207 Q CB -0.294 28.454 28.738 0.016 0.000 0.927 207 Q HN 0.139 nan 8.270 nan 0.000 0.457 208 S N 0.026 115.742 115.700 0.026 0.000 2.565 208 S HA 0.113 4.583 4.470 -0.000 0.000 0.276 208 S C 1.104 175.719 174.600 0.024 0.000 1.326 208 S CA -0.042 58.175 58.200 0.029 0.000 1.045 208 S CB 0.968 64.194 63.200 0.043 0.000 0.918 208 S HN 0.378 nan 8.310 nan 0.000 0.505 209 T N 2.343 116.909 114.554 0.020 0.000 3.129 209 T HA 0.382 4.732 4.350 -0.000 0.000 0.251 209 T C 0.797 175.508 174.700 0.018 0.000 1.117 209 T CA 0.176 62.286 62.100 0.017 0.000 1.034 209 T CB -0.269 68.607 68.868 0.014 0.000 0.968 209 T HN 0.747 nan 8.240 nan 0.000 0.526 210 A N 1.799 124.632 122.820 0.022 0.000 2.429 210 A HA 0.442 4.762 4.320 -0.000 0.000 0.242 210 A C 0.588 178.185 177.584 0.022 0.000 1.088 210 A CA -0.613 51.437 52.037 0.021 0.000 0.784 210 A CB 0.035 19.050 19.000 0.025 0.000 1.038 210 A HN 0.583 nan 8.150 nan 0.000 0.501 211 R N 0.335 120.846 120.500 0.018 0.000 2.265 211 R HA 0.330 4.670 4.340 -0.000 0.000 0.314 211 R C -1.032 175.283 176.300 0.024 0.000 1.053 211 R CA -0.189 55.921 56.100 0.018 0.000 0.931 211 R CB 0.265 30.572 30.300 0.012 0.000 1.024 211 R HN 0.568 nan 8.270 nan 0.000 0.457 212 K N 3.376 123.795 120.400 0.031 0.000 2.253 212 K HA 0.285 4.605 4.320 -0.000 0.000 0.277 212 K C -1.109 175.519 176.600 0.046 0.000 1.053 212 K CA -0.510 55.804 56.287 0.045 0.000 0.892 212 K CB 2.084 34.612 32.500 0.048 0.000 1.102 212 K HN 0.258 nan 8.250 nan 0.000 0.469 213 V N 3.593 123.533 119.914 0.044 0.000 2.459 213 V HA 0.269 4.389 4.120 -0.000 0.000 0.295 213 V C -1.158 174.985 176.094 0.083 0.000 1.029 213 V CA -0.975 61.344 62.300 0.032 0.000 0.874 213 V CB 1.040 32.843 31.823 -0.033 0.000 0.985 213 V HN 0.602 nan 8.190 nan 0.000 0.438 214 Y N 5.395 125.660 120.300 -0.059 0.000 2.334 214 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 214 Y C -0.091 175.748 175.900 -0.102 0.000 0.960 214 Y CA -1.448 56.616 58.100 -0.059 0.000 1.164 214 Y CB 1.173 39.614 38.460 -0.032 0.000 1.155 214 Y HN 0.587 nan 8.280 nan 0.000 0.478 215 I N 7.614 127.855 120.570 -0.548 0.000 2.260 215 I HA 0.082 4.252 4.170 -0.000 0.000 0.297 215 I C 0.445 176.014 176.117 -0.912 0.000 1.143 215 I CA -0.222 60.699 61.300 -0.633 0.000 1.271 215 I CB -0.227 37.484 38.000 -0.481 0.000 1.461 215 I HN 0.632 nan 8.210 nan 0.000 0.530 216 C N 6.100 124.797 119.300 -1.004 0.000 2.703 216 C HA 0.056 4.516 4.460 -0.000 0.000 0.411 216 C C 0.934 175.678 174.990 -0.411 0.000 1.290 216 C CA -0.260 58.259 59.018 -0.832 0.000 2.054 216 C CB -0.584 26.897 27.740 -0.432 0.000 2.732 216 C HN 0.712 nan 8.230 nan 0.000 0.650 217 N N 1.734 120.223 118.700 -0.352 0.000 2.492 217 N HA 0.359 5.099 4.740 -0.000 0.000 0.260 217 N C -0.130 175.228 175.510 -0.255 0.000 1.215 217 N CA -0.363 52.549 53.050 -0.229 0.000 0.923 217 N CB 0.737 39.158 38.487 -0.111 0.000 1.092 217 N HN 0.530 nan 8.380 nan 0.000 0.448 221 Q N 1.372 121.182 119.800 0.017 0.000 2.322 221 Q HA 0.483 4.823 4.340 -0.000 0.000 0.265 221 Q C -0.389 175.617 176.000 0.009 0.000 0.985 221 Q CA -1.022 54.793 55.803 0.020 0.000 0.849 221 Q CB 1.691 30.439 28.738 0.017 0.000 1.274 221 Q HN 0.699 nan 8.270 nan 0.000 0.449 222 N N 1.114 119.829 118.700 0.025 0.000 2.301 222 N HA -0.013 4.727 4.740 -0.000 0.000 0.267 222 N C 0.884 176.395 175.510 0.002 0.000 1.304 222 N CA 2.019 55.081 53.050 0.019 0.000 0.851 222 N CB 0.235 38.737 38.487 0.025 0.000 1.070 222 N HN 0.852 nan 8.380 nan 0.000 0.483 223 G N 2.465 111.262 108.800 -0.005 0.000 2.179 223 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 223 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 223 G C 0.622 175.493 174.900 -0.048 0.000 0.977 223 G CA 0.687 45.775 45.100 -0.020 0.000 0.641 223 G HN 0.652 nan 8.290 nan 0.000 0.533 224 E N -1.565 118.599 120.200 -0.059 0.000 2.629 224 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 224 E C 1.426 177.907 176.600 -0.199 0.000 0.955 224 E CA 0.871 57.221 56.400 -0.083 0.000 1.191 224 E CB 0.498 30.198 29.700 -0.000 0.000 1.175 224 E HN 0.576 nan 8.360 nan 0.000 0.501 225 T N 0.054 114.442 114.554 -0.277 0.000 3.448 225 T HA 0.219 4.569 4.350 -0.000 0.000 0.271 225 T C -0.454 174.113 174.700 -0.221 0.000 1.002 225 T CA -0.576 61.076 62.100 -0.747 0.000 0.995 225 T CB -0.096 68.308 68.868 -0.774 0.000 1.153 225 T HN -0.166 nan 8.240 nan 0.000 0.510 226 D N 2.081 122.478 120.400 -0.005 0.000 2.493 226 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 226 D C 1.500 177.960 176.300 0.267 0.000 1.142 226 D CA 1.757 55.828 54.000 0.119 0.000 0.872 226 D CB 0.758 41.612 40.800 0.091 0.000 1.173 226 D HN 0.674 nan 8.370 nan 0.000 0.467 227 G N 2.485 111.415 108.800 0.216 0.000 2.175 227 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 227 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 227 G C 0.213 175.279 174.900 0.276 0.000 0.979 227 G CA 0.088 45.313 45.100 0.208 0.000 0.663 227 G HN 0.601 nan 8.290 nan 0.000 0.533 228 Y N 1.857 122.215 120.300 0.097 0.000 2.497 228 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 228 Y C 1.766 177.791 175.900 0.210 0.000 1.199 228 Y CA 0.321 58.494 58.100 0.123 0.000 1.425 228 Y CB 0.725 39.187 38.460 0.004 0.000 1.291 228 Y HN 0.303 nan 8.280 nan 0.000 0.562 229 T N -1.143 113.577 114.554 0.277 0.000 2.923 229 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 229 T C 1.137 176.025 174.700 0.314 0.000 0.995 229 T CA -0.424 61.808 62.100 0.220 0.000 0.985 229 T CB 1.479 70.416 68.868 0.116 0.000 1.114 229 T HN 0.715 nan 8.240 nan 0.000 0.548 230 A N 1.013 123.933 122.820 0.167 0.000 1.908 230 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 230 A C 2.614 180.329 177.584 0.219 0.000 1.181 230 A CA 2.377 54.489 52.037 0.126 0.000 0.627 230 A CB -1.568 17.468 19.000 0.060 0.000 0.818 230 A HN 1.160 nan 8.150 nan 0.000 0.445 231 S N 0.014 115.811 115.700 0.163 0.000 2.402 231 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 231 S C 1.401 176.076 174.600 0.126 0.000 1.021 231 S CA 1.419 59.695 58.200 0.128 0.000 0.974 231 S CB -0.519 62.729 63.200 0.080 0.000 0.800 231 S HN 0.532 nan 8.310 nan 0.000 0.484 232 D N 1.269 121.749 120.400 0.133 0.000 2.144 232 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 232 D C 1.761 178.145 176.300 0.141 0.000 0.984 232 D CA 1.449 55.456 54.000 0.012 0.000 0.834 232 D CB -0.512 40.139 40.800 -0.248 0.000 0.955 232 D HN 0.588 nan 8.370 nan 0.000 0.465 233 H N 0.566 119.761 119.070 0.208 0.000 2.299 233 H HA 0.032 4.588 4.556 -0.000 0.000 0.302 233 H C 2.215 177.551 175.328 0.014 0.000 1.078 233 H CA 0.567 56.732 56.048 0.195 0.000 1.323 233 H CB -0.430 29.507 29.762 0.292 0.000 1.381 233 H HN 0.027 nan 8.280 nan 0.000 0.498 234 L N 0.277 121.592 121.223 0.153 0.000 2.012 234 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 234 L C 2.365 179.204 176.870 -0.053 0.000 1.073 234 L CA 1.630 56.435 54.840 -0.057 0.000 0.748 234 L CB -0.226 41.855 42.059 0.036 0.000 0.891 234 L HN 0.313 nan 8.230 nan 0.000 0.431 235 Q N -0.078 119.731 119.800 0.015 0.000 2.045 235 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 235 Q C 2.092 178.116 176.000 0.039 0.000 0.991 235 Q CA 2.562 58.375 55.803 0.016 0.000 0.851 235 Q CB -0.442 28.305 28.738 0.014 0.000 0.911 235 Q HN 0.575 nan 8.270 nan 0.000 0.418 236 A N 0.126 122.988 122.820 0.070 0.000 1.892 236 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 236 A C 1.348 179.009 177.584 0.129 0.000 1.188 236 A CA 1.131 53.262 52.037 0.156 0.000 0.631 236 A CB -0.823 18.231 19.000 0.091 0.000 0.822 236 A HN 0.457 nan 8.150 nan 0.000 0.447 240 H N -0.401 118.671 119.070 0.003 0.000 2.379 240 H HA 0.278 4.834 4.556 -0.000 0.000 0.308 240 H C 1.710 177.029 175.328 -0.015 0.000 1.047 240 H CA 1.237 57.291 56.048 0.011 0.000 1.371 240 H CB 0.332 30.109 29.762 0.024 0.000 1.449 240 H HN 0.101 nan 8.280 nan 0.000 0.564 241 c N 0.464 119.119 118.600 0.093 0.000 2.735 241 c HA 0.506 5.076 4.570 -0.000 0.000 0.271 241 c C 1.103 175.189 174.090 -0.007 0.000 1.281 241 c CA 0.834 57.172 56.329 0.014 0.000 1.719 241 c CB -1.104 41.385 42.510 -0.036 0.000 2.024 241 c HN 0.889 nan 8.230 nan 0.000 0.566 242 G N 0.328 109.125 108.800 -0.005 0.000 2.757 242 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.638 242 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.638 242 G C -0.391 174.497 174.900 -0.020 0.000 1.344 242 G CA -0.299 44.793 45.100 -0.013 0.000 0.855 242 G HN 1.170 nan 8.290 nan 0.000 0.537 243 V N -1.568 118.337 119.914 -0.016 0.000 2.953 243 V HA 0.799 4.919 4.120 -0.000 0.000 0.304 243 V C 1.703 177.789 176.094 -0.013 0.000 1.073 243 V CA 0.804 63.096 62.300 -0.015 0.000 1.064 243 V CB 0.868 32.685 31.823 -0.010 0.000 1.047 243 V HN 3.051 nan 8.190 nan 0.000 0.478 244 G N 2.254 111.048 108.800 -0.010 0.000 2.132 244 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 244 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 244 G C 0.141 175.037 174.900 -0.007 0.000 0.989 244 G CA 0.492 45.590 45.100 -0.005 0.000 0.676 244 G HN 1.183 nan 8.290 nan 0.000 0.522 245 I N -0.437 120.122 120.570 -0.018 0.000 3.616 245 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 245 I C 0.687 176.793 176.117 -0.018 0.000 1.226 245 I CA 0.426 61.710 61.300 -0.027 0.000 1.394 245 I CB 1.077 39.044 38.000 -0.054 0.000 1.171 245 I HN 0.046 nan 8.210 nan 0.000 0.442 246 V N 1.961 121.863 119.914 -0.021 0.000 2.531 246 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 246 V C 0.095 176.199 176.094 0.016 0.000 1.034 246 V CA -0.668 61.633 62.300 0.001 0.000 0.865 246 V CB 1.601 33.406 31.823 -0.031 0.000 0.995 246 V HN 0.091 nan 8.190 nan 0.000 0.424 247 D N 1.369 121.787 120.400 0.031 0.000 2.320 247 D HA 0.103 4.743 4.640 -0.000 0.000 0.228 247 D C -0.053 176.267 176.300 0.033 0.000 0.978 247 D CA 0.998 55.014 54.000 0.026 0.000 0.905 247 D CB 0.604 41.418 40.800 0.024 0.000 1.051 247 D HN 0.586 nan 8.370 nan 0.000 0.471 248 D N 0.251 120.676 120.400 0.042 0.000 2.619 248 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 248 D C -0.459 175.882 176.300 0.069 0.000 1.087 248 D CA -0.460 53.566 54.000 0.044 0.000 0.851 248 D CB 2.870 43.687 40.800 0.028 0.000 1.474 248 D HN -0.004 nan 8.370 nan 0.000 0.478 249 I N 1.968 122.585 120.570 0.078 0.000 2.330 249 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 249 I C -0.864 175.254 176.117 0.002 0.000 1.001 249 I CA -0.792 60.569 61.300 0.102 0.000 1.193 249 I CB 0.930 39.040 38.000 0.184 0.000 1.345 249 I HN 0.192 nan 8.210 nan 0.000 0.461 250 L N 9.657 130.814 121.223 -0.110 0.000 2.295 250 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 250 L C -0.598 176.158 176.870 -0.191 0.000 1.079 250 L CA -0.395 54.330 54.840 -0.193 0.000 0.830 250 L CB 0.735 42.538 42.059 -0.426 0.000 1.200 250 L HN 0.559 nan 8.230 nan 0.000 0.438 251 V N 1.657 121.583 119.914 0.020 0.000 2.919 251 V HA 0.436 4.556 4.120 -0.000 0.000 0.316 251 V C -0.329 175.939 176.094 0.291 0.000 1.077 251 V CA -0.832 61.514 62.300 0.077 0.000 0.977 251 V CB 1.619 33.466 31.823 0.040 0.000 1.039 251 V HN 0.727 nan 8.190 nan 0.000 0.441 252 H N 1.882 121.032 119.070 0.133 0.000 2.782 252 H HA 0.394 4.950 4.556 -0.000 0.000 0.285 252 H C 0.938 176.277 175.328 0.018 0.000 1.093 252 H CA 0.426 56.539 56.048 0.109 0.000 1.410 252 H CB 1.558 31.315 29.762 -0.008 0.000 1.439 252 H HN 1.025 nan 8.280 nan 0.000 0.469 253 G N 4.625 113.249 108.800 -0.294 0.000 2.662 253 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 253 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 253 G C 0.360 175.072 174.900 -0.313 0.000 1.141 253 G CA -0.196 44.769 45.100 -0.225 0.000 0.797 253 G HN 0.510 nan 8.290 nan 0.000 0.531 254 E N 1.250 121.105 120.200 -0.575 0.000 2.390 254 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 254 E C -2.161 174.318 176.600 -0.201 0.000 1.076 254 E CA -1.945 54.276 56.400 -0.298 0.000 0.905 254 E CB 0.513 30.212 29.700 -0.001 0.000 0.984 254 E HN 0.068 nan 8.360 nan 0.000 0.427 255 P HA 0.156 nan 4.420 nan 0.000 0.273 255 P C -0.568 176.826 177.300 0.156 0.000 1.250 255 P CA -0.163 62.983 63.100 0.076 0.000 0.793 255 P CB 0.456 32.198 31.700 0.070 0.000 1.011 256 I N -0.287 120.350 120.570 0.112 0.000 2.465 256 I HA 0.213 4.382 4.170 -0.000 0.000 0.291 256 I C 0.309 176.478 176.117 0.086 0.000 1.014 256 I CA -0.434 60.926 61.300 0.099 0.000 1.093 256 I CB 1.241 39.262 38.000 0.035 0.000 1.267 256 I HN 0.260 nan 8.210 nan 0.000 0.431 257 S N 2.413 118.172 115.700 0.097 0.000 2.561 257 S HA -0.033 4.436 4.470 -0.000 0.000 0.294 257 S C 0.528 175.170 174.600 0.070 0.000 1.294 257 S CA -0.174 58.074 58.200 0.081 0.000 1.055 257 S CB 0.297 63.546 63.200 0.082 0.000 0.819 257 S HN 0.636 nan 8.310 nan 0.000 0.503 258 D N 2.042 122.476 120.400 0.058 0.000 2.263 258 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 258 D C 1.779 178.112 176.300 0.055 0.000 0.971 258 D CA 1.574 55.605 54.000 0.052 0.000 0.867 258 D CB -0.360 40.464 40.800 0.041 0.000 0.929 258 D HN 0.700 nan 8.370 nan 0.000 0.492 259 T N -0.226 114.360 114.554 0.054 0.000 2.639 259 T HA -0.118 4.232 4.350 -0.000 0.000 0.261 259 T C 2.217 176.956 174.700 0.066 0.000 1.053 259 T CA 0.782 62.912 62.100 0.049 0.000 1.158 259 T CB -0.593 68.301 68.868 0.044 0.000 0.863 259 T HN -0.037 nan 8.240 nan 0.000 0.413 260 V N 1.722 121.690 119.914 0.090 0.000 2.255 260 V HA -0.201 3.918 4.120 -0.000 0.000 0.247 260 V C 2.527 178.756 176.094 0.224 0.000 1.051 260 V CA 1.980 64.371 62.300 0.152 0.000 1.018 260 V CB -0.594 31.325 31.823 0.160 0.000 0.641 260 V HN 0.439 nan 8.190 nan 0.000 0.445 261 K N 0.183 120.672 120.400 0.148 0.000 2.228 261 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 261 K C 1.899 178.581 176.600 0.137 0.000 1.045 261 K CA 1.789 58.152 56.287 0.127 0.000 0.931 261 K CB -0.298 32.245 32.500 0.072 0.000 0.727 261 K HN 0.486 nan 8.250 nan 0.000 0.458 262 A N 0.575 123.458 122.820 0.105 0.000 1.943 262 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 262 A C 1.961 179.578 177.584 0.055 0.000 1.181 262 A CA 1.056 53.136 52.037 0.072 0.000 0.653 262 A CB -0.385 18.642 19.000 0.045 0.000 0.833 262 A HN 0.329 nan 8.150 nan 0.000 0.451 263 K N -1.354 119.063 120.400 0.029 0.000 2.063 263 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 263 K C 1.715 178.253 176.600 -0.102 0.000 1.048 263 K CA 1.844 58.091 56.287 -0.066 0.000 0.928 263 K CB -0.358 32.054 32.500 -0.146 0.000 0.713 263 K HN 0.493 nan 8.250 nan 0.000 0.442 264 Y N 0.508 120.805 120.300 -0.005 0.000 2.200 264 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 264 Y C 2.414 178.315 175.900 0.001 0.000 1.137 264 Y CA 1.313 59.410 58.100 -0.006 0.000 1.163 264 Y CB -0.555 37.899 38.460 -0.010 0.000 0.988 264 Y HN 0.201 nan 8.280 nan 0.000 0.518 265 A N 0.356 123.272 122.820 0.158 0.000 1.958 265 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 265 A C 1.700 179.320 177.584 0.060 0.000 1.178 265 A CA 1.775 53.869 52.037 0.095 0.000 0.642 265 A CB -0.676 18.366 19.000 0.070 0.000 0.816 265 A HN 0.415 nan 8.150 nan 0.000 0.453 266 K N -0.708 119.712 120.400 0.034 0.000 3.165 266 K HA 0.172 4.492 4.320 -0.000 0.000 0.270 266 K C 0.211 176.815 176.600 0.007 0.000 1.111 266 K CA 0.444 56.738 56.287 0.011 0.000 1.216 266 K CB 0.017 32.511 32.500 -0.010 0.000 1.229 266 K HN 0.498 nan 8.250 nan 0.000 0.435 267 E N -0.025 120.196 120.200 0.034 0.000 2.671 267 E HA 0.073 4.423 4.350 -0.000 0.000 0.204 267 E C -0.912 175.720 176.600 0.054 0.000 0.940 267 E CA -0.046 56.378 56.400 0.039 0.000 1.328 267 E CB 0.476 30.211 29.700 0.059 0.000 1.214 267 E HN 0.138 nan 8.360 nan 0.000 0.624 268 K N -0.551 119.883 120.400 0.056 0.000 3.167 268 K HA -0.190 4.130 4.320 -0.000 0.000 0.272 268 K C -0.876 175.763 176.600 0.066 0.000 1.137 268 K CA 0.649 56.968 56.287 0.053 0.000 0.800 268 K CB -1.662 30.861 32.500 0.039 0.000 1.253 268 K HN 0.169 nan 8.250 nan 0.000 0.497 269 A N 1.257 124.132 122.820 0.092 0.000 2.330 269 A HA 0.587 4.906 4.320 -0.000 0.000 0.313 269 A C -0.308 177.320 177.584 0.073 0.000 1.124 269 A CA -0.694 51.398 52.037 0.092 0.000 0.774 269 A CB 0.926 20.017 19.000 0.151 0.000 1.198 269 A HN 0.252 nan 8.150 nan 0.000 0.465 270 E N 1.932 122.156 120.200 0.040 0.000 2.299 270 E HA 0.507 4.857 4.350 -0.000 0.000 0.260 270 E C -2.733 173.856 176.600 -0.019 0.000 0.944 270 E CA -2.144 54.271 56.400 0.024 0.000 0.815 270 E CB 1.306 31.033 29.700 0.046 0.000 1.252 270 E HN 0.386 nan 8.360 nan 0.000 0.418 271 P HA 0.049 nan 4.420 nan 0.000 0.275 271 P C -0.844 176.457 177.300 0.000 0.000 1.227 271 P CA -0.276 62.796 63.100 -0.046 0.000 0.781 271 P CB 0.559 32.243 31.700 -0.027 0.000 0.906 272 V N 5.617 125.522 119.914 -0.015 0.000 2.421 272 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 272 V C 0.895 177.006 176.094 0.028 0.000 1.031 272 V CA 0.202 62.514 62.300 0.020 0.000 1.032 272 V CB -0.753 31.023 31.823 -0.079 0.000 1.009 272 V HN 0.436 nan 8.190 nan 0.000 0.477 273 I N 5.469 126.075 120.570 0.061 0.000 2.618 273 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 273 I C 0.140 176.290 176.117 0.055 0.000 1.146 273 I CA 0.173 61.505 61.300 0.054 0.000 1.425 273 I CB 1.006 39.043 38.000 0.062 0.000 1.383 273 I HN 0.281 nan 8.210 nan 0.000 0.562 274 V N 5.919 125.859 119.914 0.043 0.000 2.334 274 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 274 V C -0.661 175.469 176.094 0.059 0.000 1.040 274 V CA -0.776 61.551 62.300 0.045 0.000 0.866 274 V CB 0.792 32.632 31.823 0.028 0.000 1.019 274 V HN 0.673 nan 8.190 nan 0.000 0.468 275 D N 4.187 124.631 120.400 0.074 0.000 2.453 275 D HA 0.174 4.813 4.640 -0.000 0.000 0.223 275 D C 1.044 177.401 176.300 0.096 0.000 1.183 275 D CA -0.491 53.568 54.000 0.098 0.000 0.933 275 D CB 0.833 41.690 40.800 0.094 0.000 1.038 275 D HN 0.321 nan 8.370 nan 0.000 0.513 276 E N 1.594 121.844 120.200 0.083 0.000 2.086 276 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 276 E C 1.159 177.700 176.600 -0.099 0.000 1.012 276 E CA 1.628 58.007 56.400 -0.036 0.000 0.812 276 E CB -0.258 29.363 29.700 -0.131 0.000 0.743 276 E HN 0.662 nan 8.360 nan 0.000 0.453 277 H N 0.603 119.685 119.070 0.020 0.000 2.261 277 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 277 H C 2.200 177.540 175.328 0.019 0.000 1.067 277 H CA 1.495 57.554 56.048 0.018 0.000 1.297 277 H CB -0.278 29.492 29.762 0.014 0.000 1.377 277 H HN 0.019 nan 8.280 nan 0.000 0.492 278 K N -0.042 120.451 120.400 0.156 0.000 2.144 278 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 278 K C 1.939 178.577 176.600 0.063 0.000 1.047 278 K CA 1.278 57.618 56.287 0.088 0.000 0.927 278 K CB -0.256 32.287 32.500 0.071 0.000 0.716 278 K HN 0.033 nan 8.250 nan 0.000 0.454 279 L N 1.192 122.451 121.223 0.059 0.000 2.027 279 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 279 L C 2.279 179.166 176.870 0.029 0.000 1.074 279 L CA 1.730 56.598 54.840 0.046 0.000 0.745 279 L CB -0.422 41.664 42.059 0.044 0.000 0.898 279 L HN 0.076 nan 8.230 nan 0.000 0.433 280 K N -0.820 119.587 120.400 0.012 0.000 2.097 280 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 280 K C 2.029 178.640 176.600 0.017 0.000 1.050 280 K CA 1.123 57.411 56.287 0.002 0.000 0.938 280 K CB -0.104 32.380 32.500 -0.027 0.000 0.718 280 K HN 0.277 nan 8.250 nan 0.000 0.442 281 A N 1.314 124.153 122.820 0.032 0.000 1.940 281 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 281 A C 2.017 179.615 177.584 0.024 0.000 1.176 281 A CA 1.311 53.368 52.037 0.033 0.000 0.631 281 A CB -0.620 18.407 19.000 0.045 0.000 0.814 281 A HN 0.354 nan 8.150 nan 0.000 0.446 282 L N -1.398 119.840 121.223 0.025 0.000 2.456 282 L HA 0.049 4.389 4.340 -0.000 0.000 0.224 282 L C 1.622 178.500 176.870 0.014 0.000 1.148 282 L CA 0.674 55.525 54.840 0.018 0.000 0.825 282 L CB -0.386 41.685 42.059 0.021 0.000 0.937 282 L HN 0.648 nan 8.230 nan 0.000 0.450 283 G N 0.466 109.275 108.800 0.015 0.000 2.140 283 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.211 283 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.211 283 G C -0.023 174.885 174.900 0.014 0.000 1.013 283 G CA 0.026 45.133 45.100 0.012 0.000 0.705 283 G HN 0.232 nan 8.290 nan 0.000 0.508 284 V N -2.174 117.751 119.914 0.018 0.000 2.960 284 V HA 1.030 5.150 4.120 -0.000 0.000 0.315 284 V C 0.824 176.932 176.094 0.023 0.000 1.087 284 V CA -0.375 61.939 62.300 0.024 0.000 0.982 284 V CB 1.776 33.621 31.823 0.037 0.000 1.039 284 V HN 1.271 nan 8.190 nan 0.000 0.437 285 G N 0.439 109.254 108.800 0.025 0.000 2.504 285 G HA2 0.583 4.542 3.960 -0.000 0.000 0.288 285 G HA3 0.583 4.542 3.960 -0.000 0.000 0.288 285 G C -0.459 174.458 174.900 0.028 0.000 1.182 285 G CA -0.407 44.706 45.100 0.021 0.000 0.894 285 G HN 0.921 nan 8.290 nan 0.000 0.521 286 T N 1.338 115.907 114.554 0.025 0.000 2.824 286 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 286 T C -0.391 174.339 174.700 0.050 0.000 0.993 286 T CA -0.288 61.833 62.100 0.034 0.000 0.967 286 T CB 1.262 70.143 68.868 0.022 0.000 0.960 286 T HN 0.231 nan 8.240 nan 0.000 0.441 287 I N 3.056 123.674 120.570 0.079 0.000 2.428 287 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 287 I C 0.293 176.554 176.117 0.240 0.000 1.040 287 I CA -0.415 60.970 61.300 0.142 0.000 1.171 287 I CB 0.862 38.952 38.000 0.151 0.000 1.312 287 I HN 0.513 nan 8.210 nan 0.000 0.470 288 S N 5.407 121.200 115.700 0.155 0.000 2.451 288 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 288 S C -0.659 173.933 174.600 -0.013 0.000 1.116 288 S CA -0.221 58.055 58.200 0.127 0.000 1.093 288 S CB 1.302 64.523 63.200 0.035 0.000 1.017 288 S HN 0.687 nan 8.310 nan 0.000 0.482 289 D N 1.598 121.889 120.400 -0.182 0.000 2.970 289 D HA 0.133 4.773 4.640 -0.000 0.000 0.344 289 D C -1.854 174.170 176.300 -0.460 0.000 1.365 289 D CA -0.429 53.276 54.000 -0.492 0.000 0.910 289 D CB 0.845 41.063 40.800 -0.969 0.000 1.445 289 D HN 0.539 nan 8.370 nan 0.000 0.532 290 Y N 1.991 122.016 120.300 -0.458 0.000 2.821 290 Y HA 0.263 4.813 4.550 -0.000 0.000 0.331 290 Y C 0.361 176.250 175.900 -0.019 0.000 1.251 290 Y CA -0.142 57.894 58.100 -0.106 0.000 1.494 290 Y CB -0.497 37.928 38.460 -0.059 0.000 1.493 290 Y HN 0.179 nan 8.280 nan 0.000 0.496 291 F N 1.561 121.663 119.950 0.254 0.000 2.512 291 F HA 0.013 4.540 4.527 -0.000 0.000 0.296 291 F C 1.063 176.874 175.800 0.018 0.000 1.110 291 F CA 0.393 58.474 58.000 0.136 0.000 1.446 291 F CB -0.433 38.648 39.000 0.134 0.000 1.092 291 F HN 0.184 nan 8.300 nan 0.000 0.554 292 V N -0.396 119.412 119.914 -0.178 0.000 3.211 292 V HA 0.827 4.947 4.120 -0.000 0.000 0.319 292 V C -0.615 175.345 176.094 -0.223 0.000 1.096 292 V CA -1.306 60.812 62.300 -0.304 0.000 1.029 292 V CB 1.744 33.188 31.823 -0.631 0.000 1.137 292 V HN 0.070 nan 8.190 nan 0.000 0.453 293 L N -1.590 119.586 121.223 -0.077 0.000 2.506 293 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 293 L C -0.639 176.259 176.870 0.047 0.000 0.964 293 L CA -0.860 54.032 54.840 0.087 0.000 0.836 293 L CB 1.634 43.793 42.059 0.165 0.000 1.384 293 L HN 0.729 nan 8.230 nan 0.000 0.410 294 E N 2.141 122.393 120.200 0.087 0.000 2.265 294 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 294 E C -0.756 175.877 176.600 0.055 0.000 1.067 294 E CA -0.150 56.291 56.400 0.067 0.000 0.900 294 E CB 0.590 30.338 29.700 0.079 0.000 1.017 294 E HN 0.389 nan 8.360 nan 0.000 0.431 295 Q N 3.088 122.914 119.800 0.043 0.000 2.842 295 Q HA 0.101 4.441 4.340 -0.000 0.000 0.323 295 Q C -1.157 174.855 176.000 0.021 0.000 1.111 295 Q CA -0.267 55.556 55.803 0.033 0.000 1.047 295 Q CB 0.256 29.012 28.738 0.030 0.000 1.280 295 Q HN 0.632 nan 8.270 nan 0.000 0.475 296 D N 1.591 122.003 120.400 0.020 0.000 3.335 296 D HA -0.145 4.495 4.640 -0.000 0.000 0.254 296 D C -0.489 175.808 176.300 -0.005 0.000 1.055 296 D CA 0.580 54.584 54.000 0.006 0.000 0.971 296 D CB -0.535 40.265 40.800 -0.001 0.000 0.990 296 D HN 0.525 nan 8.370 nan 0.000 0.423 297 D N -1.145 119.259 120.400 0.007 0.000 2.997 297 D HA -0.225 4.415 4.640 -0.000 0.000 0.226 297 D C 0.369 176.656 176.300 -0.023 0.000 1.189 297 D CA 1.553 55.552 54.000 -0.003 0.000 0.834 297 D CB -1.018 39.764 40.800 -0.030 0.000 1.105 297 D HN 0.667 nan 8.370 nan 0.000 0.415 298 V N -2.874 117.047 119.914 0.012 0.000 2.876 298 V HA 0.689 4.808 4.120 -0.000 0.000 0.312 298 V C -0.384 175.788 176.094 0.130 0.000 1.085 298 V CA -1.157 61.169 62.300 0.042 0.000 0.945 298 V CB 2.501 34.305 31.823 -0.031 0.000 1.017 298 V HN -0.111 nan 8.190 nan 0.000 0.428 299 L N 4.755 126.119 121.223 0.234 0.000 2.275 299 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 299 L C 0.565 177.410 176.870 -0.042 0.000 1.046 299 L CA 0.249 55.111 54.840 0.037 0.000 0.805 299 L CB 1.133 43.129 42.059 -0.105 0.000 1.193 299 L HN 1.064 nan 8.230 nan 0.000 0.426 300 R N 1.806 122.267 120.500 -0.067 0.000 2.948 300 R HA 0.479 4.819 4.340 -0.000 0.000 0.216 300 R C 0.117 176.345 176.300 -0.119 0.000 1.557 300 R CA -0.403 55.661 56.100 -0.061 0.000 0.970 300 R CB 0.391 30.699 30.300 0.013 0.000 2.255 300 R HN 0.565 nan 8.270 nan 0.000 0.527 301 H N -1.436 117.616 119.070 -0.030 0.000 3.058 301 H HA 0.288 4.843 4.556 -0.000 0.000 0.266 301 H C -0.730 174.609 175.328 0.019 0.000 1.135 301 H CA -0.166 55.860 56.048 -0.036 0.000 1.174 301 H CB 0.394 30.118 29.762 -0.062 0.000 1.581 301 H HN 0.731 nan 8.280 nan 0.000 0.553 302 N N 0.911 119.710 118.700 0.166 0.000 2.614 302 N HA -0.247 4.493 4.740 -0.000 0.000 0.276 302 N C 1.065 176.654 175.510 0.131 0.000 1.119 302 N CA 0.025 53.167 53.050 0.154 0.000 0.742 302 N CB -0.281 38.321 38.487 0.191 0.000 0.900 302 N HN 0.513 nan 8.380 nan 0.000 0.549 303 A N 1.770 124.638 122.820 0.080 0.000 1.927 303 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 303 A C 2.199 179.796 177.584 0.021 0.000 1.185 303 A CA 2.201 54.243 52.037 0.008 0.000 0.639 303 A CB -0.707 18.299 19.000 0.011 0.000 0.820 303 A HN 0.759 nan 8.150 nan 0.000 0.451 304 S N -0.150 115.636 115.700 0.143 0.000 2.414 304 S HA -0.312 4.158 4.470 -0.000 0.000 0.238 304 S C 1.959 176.697 174.600 0.229 0.000 1.055 304 S CA 2.037 60.396 58.200 0.265 0.000 1.174 304 S CB -0.443 62.887 63.200 0.217 0.000 1.087 304 S HN 0.678 nan 8.310 nan 0.000 0.428 305 K N 0.423 120.945 120.400 0.203 0.000 2.002 305 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 305 K C 2.196 178.947 176.600 0.251 0.000 1.048 305 K CA 1.466 57.892 56.287 0.231 0.000 0.930 305 K CB -0.591 32.051 32.500 0.236 0.000 0.714 305 K HN 0.177 nan 8.250 nan 0.000 0.438 306 V N 1.176 121.213 119.914 0.205 0.000 2.252 306 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 306 V C 2.160 178.151 176.094 -0.173 0.000 1.056 306 V CA 2.182 64.452 62.300 -0.050 0.000 1.022 306 V CB -0.648 31.027 31.823 -0.247 0.000 0.641 306 V HN 0.292 nan 8.190 nan 0.000 0.445 307 S N -0.830 114.675 115.700 -0.324 0.000 2.400 307 S HA -0.242 4.228 4.470 -0.000 0.000 0.232 307 S C 1.910 176.220 174.600 -0.483 0.000 1.025 307 S CA 1.758 59.577 58.200 -0.636 0.000 0.993 307 S CB -0.304 62.044 63.200 -1.421 0.000 0.808 307 S HN 0.720 nan 8.310 nan 0.000 0.478 308 E N 1.122 121.217 120.200 -0.175 0.000 2.028 308 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 308 E C 2.435 179.079 176.600 0.073 0.000 0.984 308 E CA 0.862 57.331 56.400 0.114 0.000 0.800 308 E CB -0.262 29.586 29.700 0.246 0.000 0.758 308 E HN 0.487 nan 8.360 nan 0.000 0.448 309 A N 1.729 124.609 122.820 0.099 0.000 1.978 309 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 309 A C 2.258 179.856 177.584 0.023 0.000 1.170 309 A CA 1.418 53.526 52.037 0.120 0.000 0.636 309 A CB -0.868 18.308 19.000 0.292 0.000 0.810 309 A HN 0.444 nan 8.150 nan 0.000 0.448 310 I N -3.667 116.870 120.570 -0.055 0.000 2.716 310 I HA 0.083 4.253 4.170 -0.000 0.000 0.259 310 I C 1.219 177.308 176.117 -0.048 0.000 1.172 310 I CA 0.888 62.140 61.300 -0.079 0.000 1.478 310 I CB -0.204 37.711 38.000 -0.142 0.000 1.104 310 I HN 0.106 nan 8.210 nan 0.000 0.439 311 L N 1.801 123.002 121.223 -0.038 0.000 2.672 311 L HA 0.326 4.666 4.340 -0.000 0.000 0.236 311 L C 0.027 176.916 176.870 0.031 0.000 1.186 311 L CA 0.064 54.905 54.840 0.001 0.000 0.977 311 L CB -1.011 41.066 42.059 0.030 0.000 1.203 311 L HN 0.380 nan 8.230 nan 0.000 0.448 312 E N 0.000 120.216 120.200 0.027 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.423 56.400 0.038 0.000 0.976 312 E CB 0.000 29.719 29.700 0.031 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440