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 1vi1_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRIAVDAXG GDHAPKAVID GVIKGIEAFD DLHITLVGDK TTIESHLTTT DATA SEQUENCE SDRITVLHAD EVIEPTDEPV RAVRRKKNSS XVLXAQEVAE NRADACISAG DATA SEQUENCE NTGALXTAGL FIVGRIKGID RPALAPTLPT VSGDGFLLLD VGANVDAKPE DATA SEQUENCE HLVQYAIXGS VYSQQVRGVT SPRVGLLNVG TEDKKGNELT KQTFQILKET DATA SEQUENCE ANINFIGNVE ARDLLDDVAD VVVTDGFTGN VTLKTLEGSA LSIFKXXRDV DATA SEQUENCE XTSTLTSXXX XXXXXPKLKE XKXKXEYSNY GGASLFGLKA PVIKAHGSSD DATA SEQUENCE SNAVFRAIRQ AREXVSQNVA ALIQEEVKE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.044 0.000 1.055 0 S CA 0.000 58.234 58.200 0.057 0.000 1.107 0 S CB 0.000 63.251 63.200 0.085 0.000 0.593 1 L N 1.774 123.059 121.223 0.105 0.000 2.493 1 L HA 0.786 5.126 4.340 -0.000 0.000 0.265 1 L C -1.187 175.751 176.870 0.114 0.000 0.954 1 L CA -0.279 54.603 54.840 0.070 0.000 0.844 1 L CB 2.162 44.248 42.059 0.045 0.000 1.302 1 L HN 0.368 nan 8.230 nan 0.000 0.405 2 R N 5.148 125.679 120.500 0.051 0.000 2.575 2 R HA 0.753 5.093 4.340 -0.000 0.000 0.293 2 R C -1.640 174.685 176.300 0.043 0.000 0.983 2 R CA -0.626 55.513 56.100 0.065 0.000 0.887 2 R CB 1.528 31.836 30.300 0.014 0.000 1.184 2 R HN 0.775 nan 8.270 nan 0.000 0.445 3 I N 2.784 123.388 120.570 0.055 0.000 2.465 3 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 3 I C -0.292 175.851 176.117 0.043 0.000 1.014 3 I CA -0.979 60.344 61.300 0.038 0.000 1.093 3 I CB 2.125 40.144 38.000 0.032 0.000 1.267 3 I HN 0.632 nan 8.210 nan 0.000 0.431 4 A N 6.629 129.468 122.820 0.032 0.000 2.260 4 A HA 0.723 5.043 4.320 -0.000 0.000 0.314 4 A C -0.631 176.971 177.584 0.029 0.000 1.257 4 A CA -0.430 51.626 52.037 0.032 0.000 0.871 4 A CB 0.783 19.798 19.000 0.024 0.000 1.166 4 A HN 0.454 nan 8.150 nan 0.000 0.522 5 V N 3.053 122.987 119.914 0.034 0.000 2.495 5 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 5 V C -0.487 175.623 176.094 0.027 0.000 1.031 5 V CA -0.671 61.648 62.300 0.032 0.000 0.871 5 V CB 1.815 33.663 31.823 0.041 0.000 0.988 5 V HN 0.978 nan 8.190 nan 0.000 0.432 6 D N 4.128 124.540 120.400 0.020 0.000 2.316 6 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 6 D C 0.273 176.583 176.300 0.016 0.000 1.171 6 D CA 0.052 54.060 54.000 0.014 0.000 0.856 6 D CB 1.623 42.427 40.800 0.007 0.000 1.090 6 D HN 0.738 nan 8.370 nan 0.000 0.476 10 G N 0.221 109.014 108.800 -0.012 0.000 2.528 10 G HA2 0.317 4.277 3.960 -0.000 0.000 0.681 10 G HA3 0.317 4.277 3.960 -0.000 0.000 0.681 10 G C 0.034 174.902 174.900 -0.054 0.000 1.340 10 G CA 0.390 45.484 45.100 -0.009 0.000 0.855 10 G HN 0.636 nan 8.290 nan 0.000 0.649 11 D N 0.416 120.747 120.400 -0.114 0.000 2.095 11 D HA -0.087 4.553 4.640 -0.000 0.000 0.192 11 D C 1.772 177.859 176.300 -0.355 0.000 0.990 11 D CA 2.033 55.852 54.000 -0.301 0.000 0.836 11 D CB -0.152 40.319 40.800 -0.549 0.000 0.979 11 D HN 0.697 nan 8.370 nan 0.000 0.447 12 H N -0.032 119.054 119.070 0.027 0.000 2.555 12 H HA 0.496 5.052 4.556 0.000 0.000 0.283 12 H C 0.533 175.866 175.328 0.008 0.000 1.037 12 H CA -0.004 56.056 56.048 0.021 0.000 1.169 12 H CB -0.036 29.741 29.762 0.024 0.000 1.375 12 H HN 0.084 nan 8.280 nan 0.000 0.582 13 A N 1.647 124.496 122.820 0.048 0.000 2.251 13 A HA 0.253 4.573 4.320 -0.000 0.000 0.278 13 A C -0.851 176.735 177.584 0.004 0.000 1.206 13 A CA -1.054 50.994 52.037 0.018 0.000 0.822 13 A CB 0.055 19.059 19.000 0.007 0.000 1.187 13 A HN 0.195 nan 8.150 nan 0.000 0.504 14 P HA 0.121 nan 4.420 nan 0.000 0.251 14 P C 0.936 178.122 177.300 -0.189 0.000 1.223 14 P CA 0.440 63.500 63.100 -0.067 0.000 0.796 14 P CB 0.179 31.855 31.700 -0.040 0.000 1.068 15 K N 1.270 121.492 120.400 -0.296 0.000 2.063 15 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 15 K C 1.929 178.412 176.600 -0.196 0.000 1.048 15 K CA 1.569 57.555 56.287 -0.501 0.000 0.928 15 K CB -0.598 31.683 32.500 -0.365 0.000 0.713 15 K HN -0.004 nan 8.250 nan 0.000 0.442 16 A N 0.711 123.489 122.820 -0.069 0.000 2.067 16 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 16 A C 2.409 179.996 177.584 0.004 0.000 1.158 16 A CA 1.600 53.632 52.037 -0.009 0.000 0.661 16 A CB -0.869 18.153 19.000 0.037 0.000 0.801 16 A HN 0.346 nan 8.150 nan 0.000 0.452 17 V N -0.428 119.480 119.914 -0.009 0.000 2.488 17 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 17 V C 2.305 178.404 176.094 0.009 0.000 1.046 17 V CA 1.984 64.293 62.300 0.015 0.000 1.053 17 V CB -0.525 31.307 31.823 0.015 0.000 0.679 17 V HN 0.465 nan 8.190 nan 0.000 0.458 18 I N 0.198 120.746 120.570 -0.035 0.000 2.394 18 I HA -0.178 3.991 4.170 -0.000 0.000 0.251 18 I C 2.192 178.312 176.117 0.005 0.000 1.136 18 I CA 1.558 62.847 61.300 -0.018 0.000 1.425 18 I CB -0.322 37.644 38.000 -0.057 0.000 1.079 18 I HN 0.392 nan 8.210 nan 0.000 0.425 19 D N 1.076 121.470 120.400 -0.010 0.000 2.084 19 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 19 D C 2.227 178.549 176.300 0.037 0.000 0.990 19 D CA 1.661 55.666 54.000 0.009 0.000 0.826 19 D CB -0.652 40.147 40.800 -0.002 0.000 0.971 19 D HN 0.348 nan 8.370 nan 0.000 0.453 20 G N 0.612 109.451 108.800 0.065 0.000 2.418 20 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 20 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 20 G C 1.875 176.869 174.900 0.157 0.000 1.158 20 G CA 0.870 46.052 45.100 0.136 0.000 0.771 20 G HN 0.226 nan 8.290 nan 0.000 0.545 21 V N 1.121 121.099 119.914 0.108 0.000 2.252 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 21 V C 2.790 178.946 176.094 0.102 0.000 1.056 21 V CA 1.917 64.281 62.300 0.106 0.000 1.022 21 V CB -0.472 31.396 31.823 0.075 0.000 0.641 21 V HN 0.409 nan 8.190 nan 0.000 0.445 22 I N -0.371 120.240 120.570 0.068 0.000 2.091 22 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 22 I C 2.598 178.740 176.117 0.041 0.000 1.061 22 I CA 1.988 63.314 61.300 0.044 0.000 1.317 22 I CB -0.523 37.490 38.000 0.022 0.000 1.031 22 I HN 0.287 nan 8.210 nan 0.000 0.401 23 K N 0.447 120.867 120.400 0.033 0.000 2.107 23 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 23 K C 2.070 178.725 176.600 0.093 0.000 1.049 23 K CA 1.745 58.016 56.287 -0.027 0.000 0.927 23 K CB -0.722 31.697 32.500 -0.135 0.000 0.714 23 K HN 0.556 nan 8.250 nan 0.000 0.452 24 G N 1.078 110.061 108.800 0.304 0.000 2.448 24 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 24 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 24 G C 1.464 176.494 174.900 0.216 0.000 1.135 24 G CA 0.260 45.594 45.100 0.390 0.000 0.784 24 G HN 0.153 nan 8.290 nan 0.000 0.543 25 I N 0.287 120.934 120.570 0.128 0.000 2.761 25 I HA -0.002 4.168 4.170 -0.000 0.000 0.261 25 I C 2.406 178.529 176.117 0.009 0.000 1.198 25 I CA 0.763 62.107 61.300 0.074 0.000 1.482 25 I CB 0.060 38.089 38.000 0.049 0.000 1.100 25 I HN 0.196 nan 8.210 nan 0.000 0.445 26 E N 0.672 120.853 120.200 -0.031 0.000 2.318 26 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 26 E C 2.116 178.633 176.600 -0.139 0.000 0.998 26 E CA 0.710 57.067 56.400 -0.072 0.000 0.859 26 E CB 0.118 29.772 29.700 -0.077 0.000 0.812 26 E HN 0.453 nan 8.360 nan 0.000 0.492 27 A N 0.572 123.244 122.820 -0.246 0.000 2.095 27 A HA 0.131 4.450 4.320 -0.000 0.000 0.212 27 A C 0.200 177.400 177.584 -0.640 0.000 1.162 27 A CA 0.303 52.041 52.037 -0.497 0.000 0.753 27 A CB 0.242 18.849 19.000 -0.655 0.000 0.840 27 A HN 0.075 nan 8.150 nan 0.000 0.468 28 F N 0.313 120.307 119.950 0.073 0.000 2.496 28 F HA 0.352 4.879 4.527 -0.000 0.000 0.341 28 F C 0.098 175.900 175.800 0.004 0.000 1.134 28 F CA -1.658 56.365 58.000 0.038 0.000 0.968 28 F CB 1.353 40.373 39.000 0.034 0.000 1.205 28 F HN 0.017 nan 8.300 nan 0.000 0.436 29 D N 1.068 121.550 120.400 0.136 0.000 2.269 29 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 29 D C 1.417 177.734 176.300 0.028 0.000 0.963 29 D CA 1.143 55.174 54.000 0.051 0.000 0.864 29 D CB 0.088 40.908 40.800 0.034 0.000 0.936 29 D HN 0.586 nan 8.370 nan 0.000 0.505 30 D N 0.327 120.774 120.400 0.077 0.000 2.349 30 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 30 D C 0.951 177.302 176.300 0.085 0.000 1.016 30 D CA -0.306 53.739 54.000 0.074 0.000 0.870 30 D CB -0.186 40.665 40.800 0.086 0.000 0.917 30 D HN 0.099 nan 8.370 nan 0.000 0.524 31 L N 1.341 122.601 121.223 0.061 0.000 2.371 31 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 31 L C -1.182 175.664 176.870 -0.040 0.000 1.124 31 L CA -0.132 54.758 54.840 0.083 0.000 0.816 31 L CB 0.807 42.951 42.059 0.141 0.000 1.129 31 L HN -0.073 nan 8.230 nan 0.000 0.448 32 H N 5.040 124.141 119.070 0.053 0.000 2.744 32 H HA 0.518 5.074 4.556 -0.000 0.000 0.339 32 H C -0.675 174.680 175.328 0.044 0.000 1.004 32 H CA -0.658 55.419 56.048 0.047 0.000 1.257 32 H CB 1.223 31.006 29.762 0.035 0.000 1.552 32 H HN 0.394 nan 8.280 nan 0.000 0.522 33 I N 2.296 122.949 120.570 0.139 0.000 2.488 33 I HA 0.201 4.371 4.170 -0.000 0.000 0.299 33 I C 0.341 176.511 176.117 0.089 0.000 0.984 33 I CA -0.227 61.133 61.300 0.101 0.000 1.250 33 I CB 1.759 39.809 38.000 0.084 0.000 1.389 33 I HN 0.631 nan 8.210 nan 0.000 0.488 34 T N 6.803 121.399 114.554 0.070 0.000 3.427 34 T HA 0.356 4.706 4.350 -0.000 0.000 0.306 34 T C 0.405 175.135 174.700 0.050 0.000 1.733 34 T CA -0.436 61.699 62.100 0.058 0.000 1.599 34 T CB -0.269 68.628 68.868 0.048 0.000 0.964 34 T HN 0.250 nan 8.240 nan 0.000 0.701 35 L N 2.478 123.732 121.223 0.053 0.000 2.593 35 L HA 0.115 4.455 4.340 -0.000 0.000 0.287 35 L C -0.098 176.799 176.870 0.045 0.000 1.243 35 L CA 0.480 55.349 54.840 0.048 0.000 0.890 35 L CB 0.324 42.413 42.059 0.051 0.000 1.134 35 L HN 0.222 nan 8.230 nan 0.000 0.502 36 V N 2.841 122.777 119.914 0.036 0.000 2.638 36 V HA 0.938 5.058 4.120 -0.000 0.000 0.306 36 V C 0.345 176.452 176.094 0.021 0.000 1.052 36 V CA 0.004 62.321 62.300 0.028 0.000 0.885 36 V CB 1.378 33.210 31.823 0.015 0.000 0.999 36 V HN 1.084 nan 8.190 nan 0.000 0.424 37 G N 2.927 111.739 108.800 0.020 0.000 2.398 37 G HA2 0.162 4.122 3.960 -0.000 0.000 0.251 37 G HA3 0.162 4.122 3.960 -0.000 0.000 0.251 37 G C -1.505 173.426 174.900 0.052 0.000 1.277 37 G CA -0.485 44.624 45.100 0.015 0.000 0.927 37 G HN 0.625 nan 8.290 nan 0.000 0.477 38 D N 0.687 121.137 120.400 0.083 0.000 2.349 38 D HA 0.185 4.825 4.640 -0.000 0.000 0.266 38 D C 1.506 177.930 176.300 0.207 0.000 1.293 38 D CA -0.133 53.971 54.000 0.173 0.000 0.926 38 D CB 1.568 42.438 40.800 0.116 0.000 1.090 38 D HN 0.559 nan 8.370 nan 0.000 0.502 39 K N 2.685 123.295 120.400 0.349 0.000 2.089 39 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 39 K C 1.588 178.223 176.600 0.057 0.000 1.048 39 K CA 2.528 58.903 56.287 0.146 0.000 0.926 39 K CB -0.442 32.052 32.500 -0.011 0.000 0.714 39 K HN 0.472 nan 8.250 nan 0.000 0.448 40 T N -4.277 110.299 114.554 0.036 0.000 3.051 40 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 40 T C 1.826 176.555 174.700 0.048 0.000 1.085 40 T CA 0.939 63.053 62.100 0.024 0.000 1.109 40 T CB -0.322 68.546 68.868 -0.001 0.000 0.921 40 T HN 0.140 nan 8.240 nan 0.000 0.488 41 T N 2.869 117.465 114.554 0.070 0.000 2.951 41 T HA 0.165 4.515 4.350 -0.000 0.000 0.268 41 T C 1.837 176.608 174.700 0.118 0.000 1.073 41 T CA 1.297 63.448 62.100 0.085 0.000 1.134 41 T CB -0.376 68.545 68.868 0.088 0.000 0.884 41 T HN 0.718 nan 8.240 nan 0.000 0.479 42 I N -1.024 119.609 120.570 0.106 0.000 3.035 42 I HA 0.294 4.464 4.170 -0.000 0.000 0.271 42 I C 2.236 178.419 176.117 0.110 0.000 1.190 42 I CA 0.787 62.156 61.300 0.114 0.000 1.472 42 I CB -0.262 37.788 38.000 0.083 0.000 1.116 42 I HN 0.068 nan 8.210 nan 0.000 0.443 43 E N 2.091 122.339 120.200 0.081 0.000 2.208 43 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 43 E C 2.060 178.694 176.600 0.057 0.000 0.988 43 E CA 1.321 57.757 56.400 0.061 0.000 0.828 43 E CB 0.149 29.873 29.700 0.040 0.000 0.763 43 E HN 0.661 nan 8.360 nan 0.000 0.478 44 S N -0.961 114.773 115.700 0.055 0.000 2.603 44 S HA -0.045 4.425 4.470 -0.000 0.000 0.220 44 S C 1.295 175.897 174.600 0.003 0.000 0.967 44 S CA 0.112 58.323 58.200 0.017 0.000 0.920 44 S CB 0.149 63.347 63.200 -0.003 0.000 0.773 44 S HN 0.280 nan 8.310 nan 0.000 0.529 45 H N 0.572 119.655 119.070 0.021 0.000 2.893 45 H HA 0.425 4.981 4.556 -0.000 0.000 0.270 45 H C -0.359 174.981 175.328 0.021 0.000 1.095 45 H CA -0.314 55.747 56.048 0.021 0.000 1.186 45 H CB 0.612 30.390 29.762 0.026 0.000 1.562 45 H HN 0.468 nan 8.280 nan 0.000 0.536 46 L N -0.540 120.766 121.223 0.140 0.000 2.342 46 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 46 L C 0.909 177.815 176.870 0.059 0.000 1.008 46 L CA -0.683 54.215 54.840 0.098 0.000 0.818 46 L CB 1.465 43.571 42.059 0.077 0.000 1.296 46 L HN -0.101 nan 8.230 nan 0.000 0.427 47 T N -3.477 111.106 114.554 0.048 0.000 3.091 47 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 47 T C 0.623 175.335 174.700 0.020 0.000 0.996 47 T CA 0.459 62.575 62.100 0.028 0.000 0.897 47 T CB -0.313 68.568 68.868 0.022 0.000 1.109 47 T HN 0.828 nan 8.240 nan 0.000 0.534 48 T N 2.060 116.628 114.554 0.023 0.000 3.150 48 T HA 0.375 4.725 4.350 -0.000 0.000 0.383 48 T C -0.218 174.493 174.700 0.019 0.000 1.313 48 T CA -0.285 61.825 62.100 0.016 0.000 1.235 48 T CB 0.061 68.936 68.868 0.011 0.000 1.088 48 T HN 0.170 nan 8.240 nan 0.000 0.556 49 T N 3.406 117.971 114.554 0.017 0.000 2.903 49 T HA 0.445 4.795 4.350 -0.000 0.000 0.314 49 T C 0.209 174.920 174.700 0.017 0.000 1.078 49 T CA -0.169 61.943 62.100 0.020 0.000 1.114 49 T CB 0.865 69.744 68.868 0.018 0.000 0.987 49 T HN 0.799 nan 8.240 nan 0.000 0.548 50 S N 0.156 115.868 115.700 0.021 0.000 2.565 50 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 50 S C -0.104 174.513 174.600 0.029 0.000 1.153 50 S CA -0.852 57.359 58.200 0.018 0.000 0.835 50 S CB 1.599 64.805 63.200 0.010 0.000 1.122 50 S HN 0.591 nan 8.310 nan 0.000 0.462 51 D N 1.511 121.929 120.400 0.030 0.000 2.347 51 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 51 D C 1.396 177.748 176.300 0.087 0.000 0.976 51 D CA 0.606 54.638 54.000 0.054 0.000 0.884 51 D CB 0.138 40.971 40.800 0.056 0.000 0.915 51 D HN 0.477 nan 8.370 nan 0.000 0.526 52 R N -0.155 120.376 120.500 0.052 0.000 2.237 52 R HA 0.262 4.602 4.340 -0.000 0.000 0.195 52 R C 0.849 177.195 176.300 0.078 0.000 0.956 52 R CA 0.176 56.308 56.100 0.052 0.000 1.029 52 R CB 0.900 31.120 30.300 -0.134 0.000 0.972 52 R HN 0.061 nan 8.270 nan 0.000 0.493 53 I N 1.515 122.120 120.570 0.059 0.000 2.304 53 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 53 I C -0.247 175.909 176.117 0.065 0.000 1.018 53 I CA -0.056 61.282 61.300 0.063 0.000 1.260 53 I CB 1.774 39.805 38.000 0.051 0.000 1.390 53 I HN -0.061 nan 8.210 nan 0.000 0.475 54 T N 5.704 120.300 114.554 0.069 0.000 2.888 54 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 54 T C -0.380 174.354 174.700 0.057 0.000 1.017 54 T CA -0.392 61.744 62.100 0.061 0.000 1.022 54 T CB 2.174 71.078 68.868 0.061 0.000 1.013 54 T HN 0.147 nan 8.240 nan 0.000 0.465 55 V N 4.039 123.987 119.914 0.055 0.000 2.417 55 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 55 V C -0.395 175.740 176.094 0.068 0.000 1.024 55 V CA -0.761 61.576 62.300 0.062 0.000 0.861 55 V CB 1.597 33.458 31.823 0.064 0.000 0.985 55 V HN 0.679 nan 8.190 nan 0.000 0.436 56 L N 4.851 126.117 121.223 0.071 0.000 2.294 56 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 56 L C -0.070 176.862 176.870 0.103 0.000 1.015 56 L CA -0.821 54.065 54.840 0.075 0.000 0.831 56 L CB 0.878 42.965 42.059 0.047 0.000 1.217 56 L HN 0.767 nan 8.230 nan 0.000 0.420 57 H N 4.360 123.441 119.070 0.019 0.000 2.964 57 H HA 0.348 4.904 4.556 -0.000 0.000 0.328 57 H C -0.526 174.811 175.328 0.015 0.000 1.030 57 H CA 0.255 56.314 56.048 0.017 0.000 1.445 57 H CB 0.978 30.750 29.762 0.016 0.000 1.449 57 H HN 0.603 nan 8.280 nan 0.000 0.581 58 A N 4.681 127.207 122.820 -0.491 0.000 2.466 58 A HA 0.190 4.510 4.320 -0.000 0.000 0.291 58 A C 0.814 178.092 177.584 -0.510 0.000 1.234 58 A CA -0.388 51.405 52.037 -0.407 0.000 0.752 58 A CB 0.659 19.562 19.000 -0.160 0.000 1.153 58 A HN 0.883 nan 8.150 nan 0.000 0.458 59 D N 2.143 122.217 120.400 -0.544 0.000 2.117 59 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 59 D C 0.625 176.860 176.300 -0.108 0.000 0.987 59 D CA 1.716 55.557 54.000 -0.265 0.000 0.829 59 D CB 0.325 41.060 40.800 -0.107 0.000 0.961 59 D HN 0.737 nan 8.370 nan 0.000 0.460 60 E N -0.807 119.336 120.200 -0.095 0.000 2.280 60 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 60 E C -0.974 175.599 176.600 -0.045 0.000 1.064 60 E CA -0.739 55.631 56.400 -0.051 0.000 0.900 60 E CB 2.636 32.312 29.700 -0.041 0.000 1.123 60 E HN -0.189 nan 8.360 nan 0.000 0.418 61 V N 2.956 122.854 119.914 -0.027 0.000 2.498 61 V HA 0.151 4.271 4.120 -0.000 0.000 0.283 61 V C -0.425 175.659 176.094 -0.017 0.000 1.015 61 V CA -0.498 61.789 62.300 -0.021 0.000 0.867 61 V CB 1.072 32.887 31.823 -0.013 0.000 1.025 61 V HN 0.612 nan 8.190 nan 0.000 0.441 62 I N 4.735 125.294 120.570 -0.018 0.000 2.948 62 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 62 I C 1.109 177.217 176.117 -0.016 0.000 1.181 62 I CA 0.537 61.827 61.300 -0.016 0.000 1.372 62 I CB 0.077 38.068 38.000 -0.015 0.000 1.443 62 I HN 0.646 nan 8.210 nan 0.000 0.554 63 E N 9.258 129.450 120.200 -0.015 0.000 2.442 63 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 63 E C -1.467 175.122 176.600 -0.018 0.000 1.148 63 E CA -1.023 55.368 56.400 -0.015 0.000 0.976 63 E CB 0.241 29.933 29.700 -0.013 0.000 0.967 63 E HN 0.429 nan 8.360 nan 0.000 0.454 64 P HA -0.051 nan 4.420 nan 0.000 0.253 64 P C 0.600 177.886 177.300 -0.023 0.000 1.260 64 P CA 0.845 63.930 63.100 -0.025 0.000 0.800 64 P CB 0.183 31.865 31.700 -0.030 0.000 1.162 65 T N -5.729 108.814 114.554 -0.019 0.000 2.975 65 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 65 T C 0.547 175.238 174.700 -0.014 0.000 1.003 65 T CA -0.161 61.929 62.100 -0.016 0.000 0.932 65 T CB -0.284 68.576 68.868 -0.013 0.000 1.087 65 T HN -0.111 nan 8.240 nan 0.000 0.512 66 D N 1.949 122.340 120.400 -0.014 0.000 2.357 66 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 66 D C -0.261 176.031 176.300 -0.013 0.000 1.153 66 D CA -0.017 53.975 54.000 -0.013 0.000 0.918 66 D CB 0.938 41.730 40.800 -0.013 0.000 1.181 66 D HN 0.297 nan 8.370 nan 0.000 0.435 67 E N 2.691 122.884 120.200 -0.012 0.000 2.299 67 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 67 E C -1.835 174.759 176.600 -0.011 0.000 1.043 67 E CA -1.541 54.852 56.400 -0.011 0.000 0.895 67 E CB 1.454 31.147 29.700 -0.010 0.000 1.011 67 E HN 0.228 nan 8.360 nan 0.000 0.432 68 P HA -0.266 nan 4.420 nan 0.000 0.207 68 P C 1.388 178.685 177.300 -0.004 0.000 1.115 68 P CA 1.650 64.749 63.100 -0.002 0.000 0.956 68 P CB 0.034 31.738 31.700 0.007 0.000 0.774 69 V N -0.376 119.535 119.914 -0.005 0.000 2.370 69 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 69 V C 2.572 178.638 176.094 -0.047 0.000 1.068 69 V CA 2.237 64.519 62.300 -0.031 0.000 1.061 69 V CB -1.280 30.518 31.823 -0.042 0.000 0.656 69 V HN 0.124 nan 8.190 nan 0.000 0.455 70 R N 0.422 120.901 120.500 -0.034 0.000 2.070 70 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 70 R C 2.443 178.724 176.300 -0.032 0.000 1.138 70 R CA 1.831 57.911 56.100 -0.034 0.000 0.936 70 R CB -0.597 29.688 30.300 -0.025 0.000 0.839 70 R HN 0.487 nan 8.270 nan 0.000 0.429 71 A N 0.413 123.219 122.820 -0.024 0.000 1.873 71 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 71 A C 2.311 179.882 177.584 -0.022 0.000 1.193 71 A CA 2.049 54.074 52.037 -0.020 0.000 0.629 71 A CB -0.902 18.089 19.000 -0.016 0.000 0.826 71 A HN 0.267 nan 8.150 nan 0.000 0.447 72 V N -0.009 119.893 119.914 -0.020 0.000 2.469 72 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 72 V C 3.247 179.320 176.094 -0.034 0.000 1.064 72 V CA 2.706 64.995 62.300 -0.018 0.000 1.066 72 V CB -1.818 30.003 31.823 -0.003 0.000 0.667 72 V HN 0.805 nan 8.190 nan 0.000 0.461 73 R N 0.350 120.820 120.500 -0.050 0.000 2.075 73 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 73 R C 2.342 178.618 176.300 -0.040 0.000 1.140 73 R CA 1.982 58.047 56.100 -0.058 0.000 0.928 73 R CB -1.018 29.242 30.300 -0.066 0.000 0.834 73 R HN 0.555 nan 8.270 nan 0.000 0.429 74 R N 0.149 120.629 120.500 -0.034 0.000 2.075 74 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 74 R C 2.181 178.468 176.300 -0.023 0.000 1.140 74 R CA 1.663 57.747 56.100 -0.026 0.000 0.928 74 R CB -0.495 29.791 30.300 -0.023 0.000 0.834 74 R HN 0.485 nan 8.270 nan 0.000 0.429 75 K N 2.500 122.886 120.400 -0.022 0.000 2.199 75 K HA -0.036 4.284 4.320 -0.000 0.000 0.226 75 K C 0.872 177.458 176.600 -0.023 0.000 1.237 75 K CA 0.565 56.839 56.287 -0.022 0.000 1.170 75 K CB -0.186 32.301 32.500 -0.022 0.000 1.418 75 K HN 0.147 nan 8.250 nan 0.000 0.255 76 K N 1.119 121.506 120.400 -0.022 0.000 2.063 76 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 76 K C 0.583 177.168 176.600 -0.025 0.000 1.048 76 K CA 1.891 58.166 56.287 -0.020 0.000 0.928 76 K CB 0.239 32.729 32.500 -0.016 0.000 0.713 76 K HN 0.604 nan 8.250 nan 0.000 0.442 77 N N 1.150 119.829 118.700 -0.035 0.000 2.714 77 N HA 0.043 4.783 4.740 -0.000 0.000 0.298 77 N C -1.017 174.449 175.510 -0.074 0.000 1.298 77 N CA 0.129 53.145 53.050 -0.057 0.000 1.007 77 N CB 0.785 39.233 38.487 -0.066 0.000 1.318 77 N HN 0.242 nan 8.380 nan 0.000 0.516 78 S N -1.041 114.628 115.700 -0.052 0.000 2.654 78 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 78 S C 0.810 175.383 174.600 -0.045 0.000 1.180 78 S CA -0.738 57.433 58.200 -0.049 0.000 1.021 78 S CB 1.450 64.631 63.200 -0.032 0.000 1.018 78 S HN 0.220 nan 8.310 nan 0.000 0.532 85 Q N 0.784 120.592 119.800 0.013 0.000 2.224 85 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 85 Q C 1.683 177.689 176.000 0.011 0.000 0.970 85 Q CA 1.843 57.654 55.803 0.013 0.000 0.865 85 Q CB -0.045 28.699 28.738 0.010 0.000 0.922 85 Q HN 0.661 nan 8.270 nan 0.000 0.445 86 E N -0.815 119.392 120.200 0.011 0.000 2.028 86 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 86 E C 2.010 178.615 176.600 0.008 0.000 0.988 86 E CA 1.389 57.795 56.400 0.010 0.000 0.799 86 E CB -0.295 29.413 29.700 0.013 0.000 0.755 86 E HN 0.239 nan 8.360 nan 0.000 0.447 87 V N 1.926 121.846 119.914 0.009 0.000 2.295 87 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 87 V C 2.534 178.632 176.094 0.007 0.000 1.049 87 V CA 1.867 64.172 62.300 0.008 0.000 1.024 87 V CB -1.059 30.769 31.823 0.008 0.000 0.648 87 V HN 0.239 nan 8.190 nan 0.000 0.447 88 A N -0.166 122.660 122.820 0.009 0.000 1.917 88 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 88 A C 1.878 179.467 177.584 0.008 0.000 1.182 88 A CA 1.901 53.944 52.037 0.010 0.000 0.633 88 A CB -0.432 18.577 19.000 0.015 0.000 0.819 88 A HN 0.663 nan 8.150 nan 0.000 0.448 89 E N 0.118 120.322 120.200 0.007 0.000 2.349 89 E HA 0.101 4.451 4.350 -0.000 0.000 0.201 89 E C -0.564 176.036 176.600 0.002 0.000 1.087 89 E CA -0.380 56.023 56.400 0.005 0.000 1.128 89 E CB -0.099 29.604 29.700 0.006 0.000 1.188 89 E HN 0.489 nan 8.360 nan 0.000 0.445 90 N N 1.194 119.894 118.700 0.000 0.000 2.721 90 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 90 N C 0.144 175.650 175.510 -0.007 0.000 1.072 90 N CA 0.812 53.859 53.050 -0.004 0.000 0.710 90 N CB -0.768 37.716 38.487 -0.006 0.000 0.993 90 N HN 0.386 nan 8.380 nan 0.000 0.547 91 R N -0.640 119.858 120.500 -0.003 0.000 2.472 91 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 91 R C 0.285 176.582 176.300 -0.005 0.000 0.953 91 R CA 0.527 56.624 56.100 -0.006 0.000 1.088 91 R CB 0.897 31.197 30.300 -0.001 0.000 1.197 91 R HN 0.258 nan 8.270 nan 0.000 0.536 92 A N 0.041 122.860 122.820 -0.002 0.000 2.566 92 A HA 0.282 4.602 4.320 -0.000 0.000 0.297 92 A C -0.884 176.701 177.584 0.002 0.000 1.059 92 A CA -0.778 51.262 52.037 0.003 0.000 0.691 92 A CB 1.409 20.416 19.000 0.011 0.000 1.282 92 A HN 0.034 nan 8.150 nan 0.000 0.401 93 D N 0.468 120.870 120.400 0.002 0.000 2.354 93 D HA 0.409 5.049 4.640 -0.000 0.000 0.209 93 D C 0.571 176.873 176.300 0.003 0.000 1.015 93 D CA 1.560 55.559 54.000 -0.000 0.000 0.867 93 D CB 0.889 41.687 40.800 -0.004 0.000 0.933 93 D HN 0.950 nan 8.370 nan 0.000 0.520 94 A N 0.180 123.004 122.820 0.008 0.000 2.583 94 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 94 A C -1.174 176.418 177.584 0.014 0.000 1.045 94 A CA -0.790 51.254 52.037 0.011 0.000 0.672 94 A CB 0.894 19.898 19.000 0.007 0.000 1.283 94 A HN 0.245 nan 8.150 nan 0.000 0.419 95 C N 0.025 119.334 119.300 0.015 0.000 2.898 95 C HA 0.943 5.403 4.460 -0.000 0.000 0.304 95 C C -0.821 174.177 174.990 0.014 0.000 1.237 95 C CA -0.848 58.179 59.018 0.015 0.000 1.529 95 C CB 0.262 28.009 27.740 0.013 0.000 2.021 95 C HN 0.847 nan 8.230 nan 0.000 0.474 96 I N 2.082 122.662 120.570 0.017 0.000 2.582 96 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 96 I C -0.093 176.032 176.117 0.014 0.000 1.066 96 I CA -0.089 61.221 61.300 0.017 0.000 1.053 96 I CB 2.016 40.032 38.000 0.026 0.000 1.241 96 I HN 0.899 nan 8.210 nan 0.000 0.421 97 S N 3.175 118.879 115.700 0.007 0.000 2.546 97 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 97 S C -0.188 174.412 174.600 -0.001 0.000 1.121 97 S CA -0.103 58.099 58.200 0.003 0.000 0.887 97 S CB 2.014 65.211 63.200 -0.006 0.000 1.094 97 S HN 0.734 nan 8.310 nan 0.000 0.474 98 A N 2.706 125.529 122.820 0.005 0.000 2.470 98 A HA 0.627 4.947 4.320 -0.000 0.000 0.251 98 A C 1.006 178.581 177.584 -0.014 0.000 1.245 98 A CA 0.302 52.343 52.037 0.006 0.000 0.932 98 A CB -0.558 18.463 19.000 0.035 0.000 1.037 98 A HN 1.012 nan 8.150 nan 0.000 0.522 99 G N -0.115 108.674 108.800 -0.019 0.000 2.489 99 G HA2 0.122 4.082 3.960 -0.000 0.000 0.271 99 G HA3 0.122 4.082 3.960 -0.000 0.000 0.271 99 G C 0.203 175.079 174.900 -0.039 0.000 1.427 99 G CA -0.618 44.466 45.100 -0.025 0.000 1.057 99 G HN 0.360 nan 8.290 nan 0.000 0.532 100 N N 0.093 118.772 118.700 -0.035 0.000 2.394 100 N HA -0.100 4.640 4.740 -0.000 0.000 0.277 100 N C 1.499 176.981 175.510 -0.047 0.000 1.346 100 N CA 0.628 53.655 53.050 -0.039 0.000 0.910 100 N CB 0.568 39.038 38.487 -0.028 0.000 1.201 100 N HN 0.420 nan 8.380 nan 0.000 0.488 101 T N 2.129 116.644 114.554 -0.066 0.000 2.881 101 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 101 T C 1.650 176.310 174.700 -0.066 0.000 1.068 101 T CA 1.837 63.887 62.100 -0.084 0.000 1.131 101 T CB -0.106 68.690 68.868 -0.121 0.000 0.871 101 T HN 0.656 nan 8.240 nan 0.000 0.479 102 G N -0.084 108.688 108.800 -0.047 0.000 2.408 102 G HA2 0.189 4.149 3.960 -0.000 0.000 0.215 102 G HA3 0.189 4.149 3.960 -0.000 0.000 0.215 102 G C 1.860 176.756 174.900 -0.007 0.000 1.156 102 G CA 0.700 45.783 45.100 -0.027 0.000 0.793 102 G HN 0.604 nan 8.290 nan 0.000 0.535 103 A N 0.052 122.866 122.820 -0.009 0.000 1.930 103 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 103 A C 1.475 179.065 177.584 0.010 0.000 1.175 103 A CA 0.409 52.449 52.037 0.005 0.000 0.627 103 A CB -0.379 18.618 19.000 -0.004 0.000 0.815 103 A HN 0.367 nan 8.150 nan 0.000 0.443 107 A N 1.536 124.433 122.820 0.129 0.000 1.933 107 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 107 A C 2.253 179.877 177.584 0.067 0.000 1.175 107 A CA 2.435 54.535 52.037 0.105 0.000 0.628 107 A CB -1.334 17.698 19.000 0.052 0.000 0.814 107 A HN 0.571 nan 8.150 nan 0.000 0.444 108 G N 0.085 108.896 108.800 0.018 0.000 2.552 108 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 108 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 108 G C 1.469 176.332 174.900 -0.062 0.000 1.240 108 G CA 1.163 46.251 45.100 -0.021 0.000 0.796 108 G HN 0.513 nan 8.290 nan 0.000 0.568 109 L N -0.375 120.756 121.223 -0.152 0.000 2.051 109 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 109 L C 2.492 179.100 176.870 -0.437 0.000 1.076 109 L CA 1.875 56.502 54.840 -0.354 0.000 0.758 109 L CB -0.499 41.209 42.059 -0.584 0.000 0.890 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 F N -1.689 118.256 119.950 -0.009 0.000 2.446 110 F HA 0.118 4.645 4.527 0.000 0.000 0.292 110 F C 2.096 177.893 175.800 -0.006 0.000 1.096 110 F CA 0.709 58.705 58.000 -0.007 0.000 1.438 110 F CB -0.236 38.759 39.000 -0.009 0.000 1.107 110 F HN -0.028 nan 8.300 nan 0.000 0.546 111 I N -1.274 119.378 120.570 0.137 0.000 2.522 111 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 111 I C 2.203 178.343 176.117 0.039 0.000 1.078 111 I CA 0.547 61.895 61.300 0.080 0.000 1.422 111 I CB -0.805 37.233 38.000 0.063 0.000 1.188 111 I HN -0.205 nan 8.210 nan 0.000 0.442 112 V N 1.140 121.065 119.914 0.018 0.000 2.392 112 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 112 V C 1.114 177.204 176.094 -0.006 0.000 1.059 112 V CA 1.419 63.721 62.300 0.003 0.000 1.051 112 V CB -1.530 30.291 31.823 -0.003 0.000 0.658 112 V HN 0.762 nan 8.190 nan 0.000 0.455 113 G N -0.037 108.748 108.800 -0.025 0.000 2.705 113 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 113 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 113 G C -0.508 174.368 174.900 -0.041 0.000 1.285 113 G CA -0.649 44.431 45.100 -0.032 0.000 0.800 113 G HN 0.436 nan 8.290 nan 0.000 0.611 114 R N 0.413 120.884 120.500 -0.049 0.000 2.457 114 R HA 0.517 4.857 4.340 -0.000 0.000 0.284 114 R C 1.022 177.310 176.300 -0.019 0.000 1.024 114 R CA -0.858 55.218 56.100 -0.040 0.000 1.025 114 R CB 1.144 31.412 30.300 -0.054 0.000 1.063 114 R HN 0.520 nan 8.270 nan 0.000 0.493 115 I N 2.688 123.253 120.570 -0.009 0.000 2.775 115 I HA -0.097 4.073 4.170 -0.000 0.000 0.290 115 I C 1.095 177.209 176.117 -0.004 0.000 1.203 115 I CA 0.376 61.673 61.300 -0.004 0.000 1.433 115 I CB 0.189 38.190 38.000 0.002 0.000 1.354 115 I HN 0.421 nan 8.210 nan 0.000 0.579 116 K N 5.988 126.386 120.400 -0.004 0.000 2.419 116 K HA 0.163 4.483 4.320 -0.000 0.000 0.282 116 K C 0.743 177.342 176.600 -0.002 0.000 1.056 116 K CA 0.841 57.126 56.287 -0.003 0.000 1.035 116 K CB 0.206 32.704 32.500 -0.003 0.000 0.921 116 K HN 0.966 nan 8.250 nan 0.000 0.472 117 G N 4.231 113.030 108.800 -0.001 0.000 2.617 117 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.197 117 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.197 117 G C -0.213 174.690 174.900 0.006 0.000 1.017 117 G CA -0.272 44.829 45.100 0.001 0.000 0.713 117 G HN 0.529 nan 8.290 nan 0.000 0.481 118 I N 3.399 123.973 120.570 0.007 0.000 2.301 118 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 118 I C 0.765 176.882 176.117 0.001 0.000 1.046 118 I CA -0.587 60.720 61.300 0.013 0.000 1.282 118 I CB 0.752 38.764 38.000 0.020 0.000 1.409 118 I HN 0.113 nan 8.210 nan 0.000 0.484 119 D N 5.510 125.918 120.400 0.013 0.000 2.077 119 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 119 D C 0.891 177.138 176.300 -0.089 0.000 0.989 119 D CA 1.548 55.547 54.000 -0.002 0.000 0.831 119 D CB 0.350 41.213 40.800 0.104 0.000 0.979 119 D HN 0.407 nan 8.370 nan 0.000 0.449 120 R N 0.250 120.655 120.500 -0.157 0.000 2.628 120 R HA 0.337 4.677 4.340 -0.000 0.000 0.288 120 R C -2.499 173.795 176.300 -0.009 0.000 0.980 120 R CA -1.569 54.431 56.100 -0.167 0.000 0.891 120 R CB 2.654 32.706 30.300 -0.413 0.000 1.188 120 R HN -0.102 nan 8.270 nan 0.000 0.450 121 P HA 0.237 nan 4.420 nan 0.000 0.272 121 P C -1.501 175.814 177.300 0.026 0.000 1.254 121 P CA -0.450 62.664 63.100 0.023 0.000 0.795 121 P CB 0.782 32.454 31.700 -0.046 0.000 1.022 122 A N 0.538 123.311 122.820 -0.078 0.000 2.427 122 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 122 A C -1.404 175.959 177.584 -0.368 0.000 1.036 122 A CA -0.584 51.259 52.037 -0.323 0.000 0.701 122 A CB 0.707 19.354 19.000 -0.589 0.000 1.250 122 A HN 0.462 nan 8.150 nan 0.000 0.412 123 L N 2.504 123.508 121.223 -0.365 0.000 2.313 123 L HA 0.639 4.979 4.340 -0.000 0.000 0.282 123 L C 0.367 176.940 176.870 -0.494 0.000 1.092 123 L CA 0.483 55.097 54.840 -0.376 0.000 0.831 123 L CB 0.959 42.852 42.059 -0.278 0.000 1.159 123 L HN 0.895 nan 8.230 nan 0.000 0.442 124 A N 7.934 130.350 122.820 -0.673 0.000 2.483 124 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 124 A C -2.693 174.548 177.584 -0.571 0.000 1.291 124 A CA -1.185 50.404 52.037 -0.747 0.000 0.774 124 A CB 0.264 18.429 19.000 -1.391 0.000 1.134 124 A HN 0.517 nan 8.150 nan 0.000 0.471 125 P HA 0.374 nan 4.420 nan 0.000 0.281 125 P C -0.362 176.775 177.300 -0.271 0.000 1.249 125 P CA -0.010 62.949 63.100 -0.234 0.000 0.810 125 P CB 1.392 32.993 31.700 -0.164 0.000 1.008 126 T N 2.954 117.393 114.554 -0.191 0.000 2.767 126 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 126 T C 0.238 174.673 174.700 -0.441 0.000 0.973 126 T CA -0.296 61.655 62.100 -0.248 0.000 0.996 126 T CB 0.143 69.001 68.868 -0.016 0.000 0.927 126 T HN 0.195 nan 8.240 nan 0.000 0.456 127 L N 4.392 125.161 121.223 -0.755 0.000 2.313 127 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 127 L C -2.238 174.070 176.870 -0.937 0.000 1.010 127 L CA -2.886 51.491 54.840 -0.771 0.000 0.814 127 L CB 1.727 43.295 42.059 -0.817 0.000 1.304 127 L HN 0.311 nan 8.230 nan 0.000 0.441 128 P HA 0.146 nan 4.420 nan 0.000 0.270 128 P C -0.878 176.447 177.300 0.042 0.000 1.223 128 P CA -0.117 62.750 63.100 -0.388 0.000 0.785 128 P CB 0.720 32.450 31.700 0.049 0.000 0.923 129 T N -3.304 111.347 114.554 0.162 0.000 2.864 129 T HA 0.287 4.637 4.350 -0.000 0.000 0.299 129 T C 0.839 175.635 174.700 0.159 0.000 1.166 129 T CA -0.721 61.484 62.100 0.175 0.000 1.007 129 T CB 0.516 69.488 68.868 0.172 0.000 1.219 129 T HN -0.042 nan 8.240 nan 0.000 0.506 130 V N 1.574 121.555 119.914 0.112 0.000 2.255 130 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 130 V C 3.059 179.212 176.094 0.097 0.000 1.051 130 V CA 2.876 65.233 62.300 0.095 0.000 1.018 130 V CB -1.026 30.836 31.823 0.064 0.000 0.641 130 V HN 1.123 nan 8.190 nan 0.000 0.445 131 S N -0.191 115.566 115.700 0.094 0.000 2.507 131 S HA 0.078 4.548 4.470 -0.000 0.000 0.235 131 S C 1.732 176.399 174.600 0.111 0.000 0.988 131 S CA 1.234 59.487 58.200 0.088 0.000 0.944 131 S CB 0.109 63.356 63.200 0.078 0.000 0.762 131 S HN 1.339 nan 8.310 nan 0.000 0.526 132 G N 1.104 110.003 108.800 0.166 0.000 2.179 132 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 132 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 132 G C 0.507 175.574 174.900 0.277 0.000 0.977 132 G CA 0.454 45.686 45.100 0.220 0.000 0.641 132 G HN 0.530 nan 8.290 nan 0.000 0.533 133 D N 0.989 121.519 120.400 0.217 0.000 2.097 133 D HA 0.281 4.921 4.640 -0.000 0.000 0.195 133 D C 1.871 178.345 176.300 0.290 0.000 0.989 133 D CA 2.479 56.605 54.000 0.209 0.000 0.827 133 D CB -0.517 40.372 40.800 0.148 0.000 0.966 133 D HN 1.784 nan 8.370 nan 0.000 0.456 134 G N 0.247 109.209 108.800 0.269 0.000 2.756 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.678 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.678 134 G C -0.622 174.418 174.900 0.233 0.000 1.349 134 G CA -0.365 44.823 45.100 0.146 0.000 0.847 134 G HN 0.366 nan 8.290 nan 0.000 0.548 135 F N -2.080 117.840 119.950 -0.050 0.000 2.668 135 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 135 F C -1.085 174.710 175.800 -0.009 0.000 1.117 135 F CA -1.845 56.156 58.000 0.002 0.000 0.951 135 F CB 1.482 40.481 39.000 -0.001 0.000 1.323 135 F HN 0.670 nan 8.300 nan 0.000 0.451 136 L N 3.385 124.640 121.223 0.053 0.000 2.257 136 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 136 L C -1.046 175.811 176.870 -0.023 0.000 1.044 136 L CA -0.591 54.210 54.840 -0.065 0.000 0.810 136 L CB 1.031 43.149 42.059 0.099 0.000 1.193 136 L HN 0.742 nan 8.230 nan 0.000 0.425 137 L N 6.122 127.220 121.223 -0.209 0.000 2.264 137 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 137 L C -1.043 175.739 176.870 -0.146 0.000 1.039 137 L CA 0.142 54.944 54.840 -0.065 0.000 0.829 137 L CB 0.718 42.725 42.059 -0.087 0.000 1.211 137 L HN 0.504 nan 8.230 nan 0.000 0.427 138 L N 5.032 126.199 121.223 -0.093 0.000 2.282 138 L HA 0.397 4.737 4.340 -0.000 0.000 0.288 138 L C -0.723 175.963 176.870 -0.306 0.000 1.033 138 L CA -0.277 54.425 54.840 -0.230 0.000 0.807 138 L CB 0.981 42.973 42.059 -0.112 0.000 1.209 138 L HN 0.714 nan 8.230 nan 0.000 0.423 139 D N 2.944 123.062 120.400 -0.470 0.000 3.360 139 D HA -0.133 4.507 4.640 -0.000 0.000 0.253 139 D C 0.117 176.297 176.300 -0.200 0.000 1.039 139 D CA 0.851 54.595 54.000 -0.428 0.000 0.980 139 D CB -0.352 40.213 40.800 -0.393 0.000 0.986 139 D HN 0.345 nan 8.370 nan 0.000 0.422 140 V N 0.560 120.344 119.914 -0.217 0.000 3.427 140 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 140 V C 1.462 177.468 176.094 -0.146 0.000 1.412 140 V CA 1.219 63.421 62.300 -0.163 0.000 1.086 140 V CB 1.022 32.737 31.823 -0.180 0.000 0.964 140 V HN 0.589 nan 8.190 nan 0.000 0.439 141 G N -0.798 107.920 108.800 -0.137 0.000 4.195 141 G HA2 0.261 4.221 3.960 -0.000 0.000 0.150 141 G HA3 0.261 4.221 3.960 -0.000 0.000 0.150 141 G C 1.096 175.950 174.900 -0.078 0.000 1.058 141 G CA 0.763 45.801 45.100 -0.103 0.000 0.859 141 G HN 0.624 nan 8.290 nan 0.000 0.547 142 A N 1.421 124.177 122.820 -0.105 0.000 1.849 142 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 142 A C 1.036 178.605 177.584 -0.025 0.000 1.225 142 A CA 2.132 54.123 52.037 -0.077 0.000 0.653 142 A CB -0.903 18.037 19.000 -0.100 0.000 0.844 142 A HN 1.149 nan 8.150 nan 0.000 0.453 143 N N -2.114 116.592 118.700 0.011 0.000 2.352 143 N HA 0.407 5.147 4.740 -0.000 0.000 0.291 143 N C -0.047 175.518 175.510 0.092 0.000 1.040 143 N CA -0.135 52.942 53.050 0.044 0.000 0.864 143 N CB 2.095 40.596 38.487 0.023 0.000 1.440 143 N HN 0.374 nan 8.380 nan 0.000 0.483 144 V N -1.994 117.979 119.914 0.099 0.000 2.871 144 V HA 0.102 4.222 4.120 -0.000 0.000 0.256 144 V C 0.032 176.194 176.094 0.113 0.000 1.082 144 V CA 1.100 63.486 62.300 0.143 0.000 1.105 144 V CB -0.307 31.613 31.823 0.163 0.000 0.713 144 V HN 0.684 nan 8.190 nan 0.000 0.473 145 D N 1.892 122.344 120.400 0.087 0.000 3.088 145 D HA 0.591 5.231 4.640 -0.000 0.000 0.310 145 D C 0.646 177.015 176.300 0.115 0.000 1.351 145 D CA 0.396 54.438 54.000 0.070 0.000 0.921 145 D CB 1.179 41.999 40.800 0.034 0.000 1.045 145 D HN 0.594 nan 8.370 nan 0.000 0.504 146 A N 1.120 124.037 122.820 0.161 0.000 2.409 146 A HA 0.255 4.575 4.320 -0.000 0.000 0.246 146 A C 0.567 178.217 177.584 0.111 0.000 1.099 146 A CA 0.189 52.374 52.037 0.246 0.000 0.789 146 A CB 0.886 20.040 19.000 0.258 0.000 1.053 146 A HN 0.184 nan 8.150 nan 0.000 0.503 147 K N 0.363 120.755 120.400 -0.014 0.000 2.328 147 K HA 0.403 4.723 4.320 -0.000 0.000 0.246 147 K C -2.113 174.339 176.600 -0.246 0.000 0.955 147 K CA -1.979 54.183 56.287 -0.208 0.000 0.817 147 K CB 1.944 34.210 32.500 -0.390 0.000 1.208 147 K HN 0.250 nan 8.250 nan 0.000 0.432 148 P HA -0.334 nan 4.420 nan 0.000 0.219 148 P C 0.813 177.995 177.300 -0.197 0.000 1.158 148 P CA 1.614 64.630 63.100 -0.141 0.000 0.895 148 P CB 0.164 31.805 31.700 -0.099 0.000 0.792 149 E N -0.389 119.655 120.200 -0.261 0.000 2.033 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 149 E C 1.868 178.328 176.600 -0.232 0.000 1.011 149 E CA 1.771 58.026 56.400 -0.242 0.000 0.815 149 E CB -1.768 27.784 29.700 -0.248 0.000 0.755 149 E HN 0.467 nan 8.360 nan 0.000 0.451 150 H N 0.916 119.831 119.070 -0.257 0.000 2.289 150 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 150 H C 2.329 177.135 175.328 -0.870 0.000 1.095 150 H CA 1.297 57.047 56.048 -0.495 0.000 1.256 150 H CB -0.116 29.389 29.762 -0.428 0.000 1.359 150 H HN 0.043 nan 8.280 nan 0.000 0.487 151 L N 0.295 121.233 121.223 -0.474 0.000 2.083 151 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 151 L C 2.475 179.242 176.870 -0.172 0.000 1.083 151 L CA 0.947 55.593 54.840 -0.322 0.000 0.752 151 L CB -0.493 41.538 42.059 -0.045 0.000 0.899 151 L HN 0.176 nan 8.230 nan 0.000 0.433 152 V N -1.197 118.615 119.914 -0.170 0.000 2.407 152 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 152 V C 2.438 178.491 176.094 -0.068 0.000 1.055 152 V CA 1.495 63.723 62.300 -0.119 0.000 1.049 152 V CB -0.733 31.011 31.823 -0.132 0.000 0.662 152 V HN 0.519 nan 8.190 nan 0.000 0.455 153 Q N -1.086 118.657 119.800 -0.095 0.000 2.119 153 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 153 Q C 2.227 178.307 176.000 0.133 0.000 0.972 153 Q CA 1.908 57.706 55.803 -0.009 0.000 0.847 153 Q CB -0.261 28.466 28.738 -0.019 0.000 0.903 153 Q HN 0.759 nan 8.270 nan 0.000 0.433 154 Y N 0.186 120.525 120.300 0.065 0.000 2.145 154 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 154 Y C 2.622 178.575 175.900 0.088 0.000 1.145 154 Y CA 0.153 58.308 58.100 0.092 0.000 1.148 154 Y CB -0.260 38.251 38.460 0.084 0.000 0.981 154 Y HN 0.184 nan 8.280 nan 0.000 0.507 155 A N 0.967 123.914 122.820 0.211 0.000 1.892 155 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 155 A C 1.337 178.984 177.584 0.105 0.000 1.188 155 A CA 1.002 53.120 52.037 0.135 0.000 0.631 155 A CB -1.239 17.792 19.000 0.052 0.000 0.822 155 A HN 0.337 nan 8.150 nan 0.000 0.447 159 S N 0.465 116.224 115.700 0.098 0.000 2.399 159 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 159 S C 2.383 177.008 174.600 0.042 0.000 1.022 159 S CA 2.130 60.377 58.200 0.079 0.000 0.983 159 S CB -0.195 63.045 63.200 0.066 0.000 0.803 159 S HN 0.245 nan 8.310 nan 0.000 0.480 160 V N 0.543 120.456 119.914 -0.001 0.000 2.307 160 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 160 V C 2.016 178.089 176.094 -0.034 0.000 1.045 160 V CA 2.028 64.307 62.300 -0.034 0.000 1.024 160 V CB -0.876 30.908 31.823 -0.066 0.000 0.651 160 V HN 0.706 nan 8.190 nan 0.000 0.449 161 Y N 0.517 120.699 120.300 -0.197 0.000 2.165 161 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 161 Y C 2.870 178.747 175.900 -0.039 0.000 1.155 161 Y CA 2.053 60.051 58.100 -0.169 0.000 1.164 161 Y CB -0.248 38.035 38.460 -0.296 0.000 0.978 161 Y HN 0.217 nan 8.280 nan 0.000 0.513 162 S N -0.570 115.221 115.700 0.153 0.000 2.402 162 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 162 S C 1.798 176.401 174.600 0.005 0.000 1.021 162 S CA 1.472 59.734 58.200 0.104 0.000 0.974 162 S CB -0.168 63.129 63.200 0.162 0.000 0.800 162 S HN 0.662 nan 8.310 nan 0.000 0.484 163 Q N -0.087 119.707 119.800 -0.010 0.000 2.033 163 Q HA -0.011 4.329 4.340 -0.000 0.000 0.196 163 Q C 2.473 178.432 176.000 -0.068 0.000 0.970 163 Q CA 0.981 56.769 55.803 -0.026 0.000 0.828 163 Q CB -0.186 28.542 28.738 -0.016 0.000 0.895 163 Q HN 0.438 nan 8.270 nan 0.000 0.440 164 Q N -0.164 119.573 119.800 -0.105 0.000 2.119 164 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 164 Q C 2.055 177.937 176.000 -0.197 0.000 0.972 164 Q CA 1.204 56.926 55.803 -0.135 0.000 0.847 164 Q CB 0.137 28.794 28.738 -0.136 0.000 0.903 164 Q HN 0.248 nan 8.270 nan 0.000 0.433 165 V N 0.164 119.879 119.914 -0.332 0.000 3.151 165 V HA 0.041 4.161 4.120 -0.000 0.000 0.241 165 V C 1.724 177.653 176.094 -0.276 0.000 1.173 165 V CA 0.458 62.509 62.300 -0.415 0.000 1.154 165 V CB 0.083 31.379 31.823 -0.877 0.000 0.898 165 V HN 0.144 nan 8.190 nan 0.000 0.473 166 R N 0.823 121.199 120.500 -0.206 0.000 2.280 166 R HA 0.274 4.614 4.340 -0.000 0.000 0.195 166 R C 1.776 178.066 176.300 -0.018 0.000 0.935 166 R CA 0.754 56.828 56.100 -0.043 0.000 1.033 166 R CB -0.361 29.977 30.300 0.063 0.000 0.964 166 R HN 0.579 nan 8.270 nan 0.000 0.489 167 G N 0.990 109.765 108.800 -0.041 0.000 2.162 167 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 167 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 167 G C 0.203 175.105 174.900 0.003 0.000 0.976 167 G CA 0.375 45.463 45.100 -0.020 0.000 0.655 167 G HN 0.172 nan 8.290 nan 0.000 0.533 168 V N 2.145 122.071 119.914 0.018 0.000 2.439 168 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 168 V C 2.112 178.220 176.094 0.024 0.000 1.040 168 V CA 0.915 63.234 62.300 0.033 0.000 1.002 168 V CB 0.600 32.456 31.823 0.056 0.000 1.000 168 V HN 0.734 nan 8.190 nan 0.000 0.477 169 T N 1.187 115.752 114.554 0.019 0.000 2.759 169 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 169 T C 0.895 175.606 174.700 0.019 0.000 1.042 169 T CA 1.457 63.565 62.100 0.014 0.000 1.140 169 T CB -0.026 68.849 68.868 0.012 0.000 0.864 169 T HN 0.515 nan 8.240 nan 0.000 0.455 170 S N 2.490 118.206 115.700 0.027 0.000 2.204 170 S HA 0.433 4.903 4.470 -0.000 0.000 0.147 170 S C -2.898 171.728 174.600 0.044 0.000 1.711 170 S CA -1.055 57.164 58.200 0.032 0.000 1.274 170 S CB 1.319 64.534 63.200 0.026 0.000 1.257 170 S HN 0.291 nan 8.310 nan 0.000 0.404 171 P HA -0.002 nan 4.420 nan 0.000 0.256 171 P C -0.357 176.989 177.300 0.078 0.000 1.173 171 P CA 0.290 63.436 63.100 0.076 0.000 0.768 171 P CB 0.133 31.887 31.700 0.090 0.000 0.758 172 R N 2.710 123.252 120.500 0.070 0.000 2.345 172 R HA 0.203 4.543 4.340 -0.000 0.000 0.331 172 R C -0.312 176.043 176.300 0.090 0.000 1.067 172 R CA -0.390 55.746 56.100 0.059 0.000 0.962 172 R CB 0.097 30.415 30.300 0.030 0.000 0.987 172 R HN 0.257 nan 8.270 nan 0.000 0.451 173 V N 3.190 123.180 119.914 0.126 0.000 2.406 173 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 173 V C 0.858 177.088 176.094 0.225 0.000 1.043 173 V CA -0.444 61.972 62.300 0.193 0.000 0.915 173 V CB 1.433 33.400 31.823 0.240 0.000 0.988 173 V HN 0.898 nan 8.190 nan 0.000 0.466 174 G N 3.840 112.753 108.800 0.187 0.000 2.432 174 G HA2 0.633 4.593 3.960 -0.000 0.000 0.331 174 G HA3 0.633 4.593 3.960 -0.000 0.000 0.331 174 G C -1.409 173.655 174.900 0.273 0.000 1.170 174 G CA -0.698 44.498 45.100 0.159 0.000 0.943 174 G HN 0.608 nan 8.290 nan 0.000 0.483 175 L N 2.082 123.512 121.223 0.344 0.000 2.265 175 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 175 L C -0.183 176.812 176.870 0.208 0.000 1.033 175 L CA -0.953 54.082 54.840 0.324 0.000 0.814 175 L CB 1.385 43.720 42.059 0.459 0.000 1.203 175 L HN 0.422 nan 8.230 nan 0.000 0.423 176 L N 6.458 127.776 121.223 0.159 0.000 2.534 176 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 176 L C -0.228 176.706 176.870 0.106 0.000 1.178 176 L CA 0.996 55.901 54.840 0.109 0.000 0.907 176 L CB -0.404 41.714 42.059 0.098 0.000 1.164 176 L HN 0.871 nan 8.230 nan 0.000 0.482 177 N N 2.193 120.940 118.700 0.079 0.000 3.387 177 N HA 0.415 5.155 4.740 -0.000 0.000 0.322 177 N C -0.535 174.997 175.510 0.037 0.000 1.588 177 N CA 0.157 53.247 53.050 0.066 0.000 0.778 177 N CB 1.808 40.340 38.487 0.075 0.000 1.883 177 N HN 0.311 nan 8.380 nan 0.000 0.628 178 V N -1.831 118.097 119.914 0.023 0.000 3.043 178 V HA 0.807 4.927 4.120 -0.000 0.000 0.357 178 V C 0.466 176.558 176.094 -0.004 0.000 1.372 178 V CA 0.327 62.633 62.300 0.010 0.000 1.214 178 V CB -0.210 31.619 31.823 0.011 0.000 1.224 178 V HN 0.732 nan 8.190 nan 0.000 0.507 179 G N 0.223 109.018 108.800 -0.008 0.000 2.322 179 G HA2 0.415 4.375 3.960 -0.000 0.000 0.295 179 G HA3 0.415 4.375 3.960 -0.000 0.000 0.295 179 G C 0.019 174.903 174.900 -0.027 0.000 1.369 179 G CA 0.354 45.441 45.100 -0.022 0.000 0.821 179 G HN 0.645 nan 8.290 nan 0.000 0.536 180 T N -2.293 112.239 114.554 -0.038 0.000 3.040 180 T HA 0.346 4.696 4.350 -0.000 0.000 0.266 180 T C 0.309 174.965 174.700 -0.073 0.000 1.005 180 T CA 0.318 62.398 62.100 -0.034 0.000 0.906 180 T CB 0.326 69.181 68.868 -0.021 0.000 1.082 180 T HN 0.389 nan 8.240 nan 0.000 0.531 181 E N 2.302 122.440 120.200 -0.103 0.000 2.383 181 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 181 E C 0.465 176.880 176.600 -0.309 0.000 1.050 181 E CA -0.273 56.042 56.400 -0.141 0.000 0.896 181 E CB 0.504 30.143 29.700 -0.102 0.000 0.982 181 E HN 0.101 nan 8.360 nan 0.000 0.424 182 D N 1.994 122.175 120.400 -0.364 0.000 2.127 182 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 182 D C 0.141 176.062 176.300 -0.631 0.000 1.000 182 D CA 1.491 55.037 54.000 -0.757 0.000 0.839 182 D CB 0.026 40.652 40.800 -0.289 0.000 0.955 182 D HN 0.296 nan 8.370 nan 0.000 0.446 183 K N 0.701 120.926 120.400 -0.291 0.000 3.006 183 K HA 0.162 4.482 4.320 -0.000 0.000 0.262 183 K C -0.127 176.383 176.600 -0.149 0.000 1.289 183 K CA -0.091 56.087 56.287 -0.181 0.000 1.245 183 K CB 0.286 32.730 32.500 -0.095 0.000 1.614 183 K HN -0.083 nan 8.250 nan 0.000 0.322 184 K N 0.258 120.548 120.400 -0.185 0.000 2.259 184 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 184 K C 0.050 176.615 176.600 -0.059 0.000 0.936 184 K CA 0.138 56.359 56.287 -0.109 0.000 0.810 184 K CB 1.736 34.169 32.500 -0.113 0.000 1.143 184 K HN 0.386 nan 8.250 nan 0.000 0.427 185 G N 2.341 111.124 108.800 -0.028 0.000 2.725 185 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 185 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 185 G C -0.637 174.266 174.900 0.005 0.000 1.357 185 G CA -0.472 44.627 45.100 -0.002 0.000 0.866 185 G HN 0.819 nan 8.290 nan 0.000 0.548 186 N N 0.265 118.976 118.700 0.020 0.000 2.121 186 N HA -0.068 4.672 4.740 -0.000 0.000 0.260 186 N C 1.483 177.004 175.510 0.019 0.000 1.229 186 N CA 1.069 54.133 53.050 0.022 0.000 0.830 186 N CB 0.710 39.221 38.487 0.040 0.000 1.073 186 N HN 0.788 nan 8.380 nan 0.000 0.465 187 E N 2.302 122.509 120.200 0.011 0.000 2.085 187 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 187 E C 1.683 178.292 176.600 0.015 0.000 0.994 187 E CA 1.120 57.525 56.400 0.008 0.000 0.801 187 E CB -0.345 29.355 29.700 0.000 0.000 0.743 187 E HN 0.629 nan 8.360 nan 0.000 0.453 188 L N 0.133 121.367 121.223 0.019 0.000 1.989 188 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 188 L C 2.150 179.045 176.870 0.040 0.000 1.071 188 L CA 2.551 57.404 54.840 0.022 0.000 0.749 188 L CB -1.216 40.862 42.059 0.031 0.000 0.890 188 L HN 0.140 nan 8.230 nan 0.000 0.431 189 T N -0.351 114.238 114.554 0.059 0.000 2.684 189 T HA -0.252 4.097 4.350 -0.000 0.000 0.267 189 T C 1.890 176.655 174.700 0.108 0.000 1.036 189 T CA 1.815 63.969 62.100 0.090 0.000 1.148 189 T CB -0.302 68.620 68.868 0.089 0.000 0.863 189 T HN 0.338 nan 8.240 nan 0.000 0.436 190 K N 0.715 121.156 120.400 0.069 0.000 2.059 190 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 190 K C 2.454 179.116 176.600 0.102 0.000 1.050 190 K CA 1.665 57.986 56.287 0.058 0.000 0.927 190 K CB -0.087 32.424 32.500 0.017 0.000 0.714 190 K HN 0.413 nan 8.250 nan 0.000 0.447 191 Q N -0.991 118.849 119.800 0.067 0.000 2.187 191 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 191 Q C 1.833 177.858 176.000 0.041 0.000 0.957 191 Q CA 1.615 57.447 55.803 0.048 0.000 0.857 191 Q CB 0.297 29.041 28.738 0.009 0.000 0.929 191 Q HN 0.337 nan 8.270 nan 0.000 0.453 192 T N 0.560 115.138 114.554 0.041 0.000 2.915 192 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 192 T C 1.257 175.947 174.700 -0.016 0.000 1.071 192 T CA 0.658 62.753 62.100 -0.008 0.000 1.132 192 T CB -0.238 68.631 68.868 0.001 0.000 0.878 192 T HN 0.271 nan 8.240 nan 0.000 0.479 193 F N 1.939 121.864 119.950 -0.040 0.000 2.186 193 F HA -0.099 4.428 4.527 0.000 0.000 0.299 193 F C 2.473 178.253 175.800 -0.034 0.000 1.090 193 F CA 1.029 59.029 58.000 0.001 0.000 1.307 193 F CB -0.120 38.949 39.000 0.116 0.000 1.019 193 F HN -0.031 nan 8.300 nan 0.000 0.489 194 Q N 0.522 120.421 119.800 0.164 0.000 2.083 194 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 194 Q C 2.454 178.407 176.000 -0.079 0.000 0.969 194 Q CA 1.786 57.636 55.803 0.079 0.000 0.838 194 Q CB -0.438 28.367 28.738 0.111 0.000 0.900 194 Q HN 0.524 nan 8.270 nan 0.000 0.436 195 I N 0.617 121.121 120.570 -0.111 0.000 2.202 195 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 195 I C 2.243 178.206 176.117 -0.256 0.000 1.091 195 I CA 0.890 62.099 61.300 -0.150 0.000 1.368 195 I CB -0.337 37.583 38.000 -0.134 0.000 1.058 195 I HN 0.105 nan 8.210 nan 0.000 0.410 196 L N 0.419 121.374 121.223 -0.446 0.000 2.187 196 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 196 L C 2.475 178.972 176.870 -0.622 0.000 1.100 196 L CA 1.239 55.643 54.840 -0.725 0.000 0.765 196 L CB -0.654 40.537 42.059 -1.447 0.000 0.904 196 L HN 0.226 nan 8.230 nan 0.000 0.437 197 K N 0.288 120.413 120.400 -0.458 0.000 2.283 197 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 197 K C 0.960 177.512 176.600 -0.081 0.000 1.048 197 K CA 1.012 57.208 56.287 -0.151 0.000 0.948 197 K CB 0.079 32.499 32.500 -0.134 0.000 0.742 197 K HN 0.419 nan 8.250 nan 0.000 0.458 198 E N 0.330 120.462 120.200 -0.112 0.000 2.569 198 E HA 0.054 4.404 4.350 -0.000 0.000 0.205 198 E C -0.835 175.720 176.600 -0.073 0.000 1.006 198 E CA -0.083 56.276 56.400 -0.067 0.000 0.985 198 E CB 1.004 30.673 29.700 -0.051 0.000 1.060 198 E HN -0.062 nan 8.360 nan 0.000 0.460 199 T N 0.863 115.360 114.554 -0.095 0.000 2.929 199 T HA 0.259 4.609 4.350 -0.000 0.000 0.331 199 T C 1.018 175.694 174.700 -0.039 0.000 1.120 199 T CA -0.210 61.843 62.100 -0.078 0.000 0.973 199 T CB 1.191 69.990 68.868 -0.115 0.000 1.036 199 T HN 0.160 nan 8.240 nan 0.000 0.502 200 A N 3.362 126.167 122.820 -0.024 0.000 2.019 200 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 200 A C 2.416 179.999 177.584 -0.002 0.000 1.164 200 A CA 1.935 53.968 52.037 -0.008 0.000 0.644 200 A CB -1.192 17.803 19.000 -0.008 0.000 0.805 200 A HN 0.823 nan 8.150 nan 0.000 0.449 201 N N 0.436 119.131 118.700 -0.008 0.000 2.149 201 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 201 N C 1.103 176.619 175.510 0.010 0.000 1.019 201 N CA 1.527 54.576 53.050 -0.002 0.000 0.857 201 N CB -0.800 37.681 38.487 -0.009 0.000 0.997 201 N HN 0.863 nan 8.380 nan 0.000 0.426 202 I N -4.618 115.962 120.570 0.017 0.000 3.062 202 I HA 0.488 4.658 4.170 -0.000 0.000 0.316 202 I C -0.531 175.626 176.117 0.067 0.000 1.041 202 I CA -1.026 60.299 61.300 0.043 0.000 1.069 202 I CB 1.836 39.864 38.000 0.047 0.000 1.300 202 I HN 0.039 nan 8.210 nan 0.000 0.518 203 N N 2.601 121.354 118.700 0.088 0.000 3.091 203 N HA 0.223 4.963 4.740 -0.000 0.000 0.255 203 N C -1.358 174.235 175.510 0.138 0.000 1.204 203 N CA -0.552 52.550 53.050 0.087 0.000 0.990 203 N CB -0.026 38.496 38.487 0.059 0.000 1.260 203 N HN 0.579 nan 8.380 nan 0.000 0.502 204 F N 3.571 123.505 119.950 -0.027 0.000 2.471 204 F HA 0.226 4.753 4.527 -0.000 0.000 0.365 204 F C 1.243 177.020 175.800 -0.039 0.000 1.095 204 F CA -1.062 56.911 58.000 -0.045 0.000 1.174 204 F CB 0.427 39.367 39.000 -0.100 0.000 1.105 204 F HN 0.450 nan 8.300 nan 0.000 0.535 205 I N 3.693 124.009 120.570 -0.423 0.000 3.875 205 I HA 0.522 4.692 4.170 -0.000 0.000 0.329 205 I C 0.854 176.577 176.117 -0.655 0.000 1.295 205 I CA 0.383 61.437 61.300 -0.411 0.000 1.129 205 I CB -0.804 37.083 38.000 -0.188 0.000 1.008 205 I HN 0.755 nan 8.210 nan 0.000 0.413 206 G N 1.938 109.802 108.800 -1.561 0.000 2.545 206 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 206 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 206 G C -0.794 173.895 174.900 -0.351 0.000 1.314 206 G CA -0.511 43.977 45.100 -1.019 0.000 0.906 206 G HN 0.366 nan 8.290 nan 0.000 0.563 207 N N -0.382 118.385 118.700 0.111 0.000 2.525 207 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 207 N C -0.194 175.342 175.510 0.043 0.000 1.194 207 N CA 0.431 53.576 53.050 0.159 0.000 0.964 207 N CB 1.739 40.311 38.487 0.143 0.000 1.126 207 N HN 1.216 nan 8.380 nan 0.000 0.452 208 V N 1.228 121.172 119.914 0.049 0.000 2.531 208 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 208 V C -0.243 175.851 176.094 -0.000 0.000 1.034 208 V CA -0.734 61.567 62.300 0.001 0.000 0.865 208 V CB 1.216 33.026 31.823 -0.021 0.000 0.995 208 V HN 0.588 nan 8.190 nan 0.000 0.424 209 E N 4.340 124.529 120.200 -0.017 0.000 2.373 209 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 209 E C 1.100 177.682 176.600 -0.030 0.000 1.073 209 E CA 0.180 56.571 56.400 -0.016 0.000 0.894 209 E CB 1.633 31.322 29.700 -0.018 0.000 1.008 209 E HN 0.892 nan 8.360 nan 0.000 0.420 210 A N 3.321 126.130 122.820 -0.019 0.000 2.067 210 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 210 A C 1.966 179.527 177.584 -0.039 0.000 1.158 210 A CA 1.229 53.251 52.037 -0.026 0.000 0.661 210 A CB -0.469 18.528 19.000 -0.005 0.000 0.801 210 A HN 0.693 nan 8.150 nan 0.000 0.452 211 R N -0.475 120.005 120.500 -0.033 0.000 2.237 211 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 211 R C -0.223 176.048 176.300 -0.048 0.000 1.080 211 R CA 1.579 57.660 56.100 -0.033 0.000 0.995 211 R CB -0.442 29.844 30.300 -0.024 0.000 0.875 211 R HN 0.268 nan 8.270 nan 0.000 0.462 212 D N 0.971 121.330 120.400 -0.069 0.000 2.340 212 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 212 D C 1.774 177.978 176.300 -0.160 0.000 1.081 212 D CA 0.016 53.961 54.000 -0.091 0.000 0.842 212 D CB 0.234 40.985 40.800 -0.081 0.000 0.934 212 D HN 0.212 nan 8.370 nan 0.000 0.511 213 L N 0.015 121.116 121.223 -0.203 0.000 2.042 213 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 213 L C 2.060 178.705 176.870 -0.374 0.000 1.076 213 L CA 1.040 55.633 54.840 -0.410 0.000 0.749 213 L CB -0.250 41.625 42.059 -0.306 0.000 0.893 213 L HN 0.093 nan 8.230 nan 0.000 0.432 214 L N -0.911 120.241 121.223 -0.120 0.000 2.558 214 L HA -0.019 4.321 4.340 -0.000 0.000 0.225 214 L C 0.906 177.772 176.870 -0.007 0.000 1.128 214 L CA 0.147 54.985 54.840 -0.002 0.000 0.868 214 L CB -0.206 41.879 42.059 0.044 0.000 1.006 214 L HN 0.142 nan 8.230 nan 0.000 0.454 215 D N 0.436 120.806 120.400 -0.050 0.000 2.587 215 D HA 0.001 4.641 4.640 -0.000 0.000 0.233 215 D C -0.117 176.160 176.300 -0.038 0.000 1.213 215 D CA -0.112 53.871 54.000 -0.029 0.000 0.827 215 D CB -0.094 40.686 40.800 -0.033 0.000 1.006 215 D HN 0.042 nan 8.370 nan 0.000 0.490 216 D N 0.081 120.456 120.400 -0.043 0.000 2.697 216 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 216 D C 1.193 177.460 176.300 -0.054 0.000 1.152 216 D CA 0.235 54.219 54.000 -0.027 0.000 0.666 216 D CB -0.998 39.815 40.800 0.022 0.000 1.037 216 D HN 0.255 nan 8.370 nan 0.000 0.423 217 V N -1.077 118.766 119.914 -0.117 0.000 2.951 217 V HA 0.262 4.382 4.120 -0.000 0.000 0.255 217 V C 0.748 176.795 176.094 -0.078 0.000 1.088 217 V CA 2.004 64.244 62.300 -0.100 0.000 1.109 217 V CB 0.308 32.053 31.823 -0.129 0.000 0.724 217 V HN 0.559 nan 8.190 nan 0.000 0.471 218 A N -1.293 121.477 122.820 -0.083 0.000 2.599 218 A HA 0.547 4.867 4.320 -0.000 0.000 0.290 218 A C -0.088 177.535 177.584 0.065 0.000 1.101 218 A CA 0.052 52.081 52.037 -0.013 0.000 0.674 218 A CB 0.716 19.708 19.000 -0.015 0.000 1.277 218 A HN 0.142 nan 8.150 nan 0.000 0.419 219 D N -0.690 119.777 120.400 0.113 0.000 2.323 219 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 219 D C 0.066 176.502 176.300 0.227 0.000 0.973 219 D CA 1.305 55.406 54.000 0.169 0.000 0.890 219 D CB 0.717 41.597 40.800 0.132 0.000 1.011 219 D HN 0.202 nan 8.370 nan 0.000 0.499 220 V N 1.423 121.458 119.914 0.203 0.000 2.656 220 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 220 V C -0.408 175.819 176.094 0.221 0.000 1.051 220 V CA -0.735 61.700 62.300 0.226 0.000 0.893 220 V CB 2.973 34.915 31.823 0.198 0.000 0.999 220 V HN -0.239 nan 8.190 nan 0.000 0.426 221 V N 5.332 125.398 119.914 0.253 0.000 2.407 221 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 221 V C -0.257 175.951 176.094 0.189 0.000 1.018 221 V CA -0.550 61.878 62.300 0.213 0.000 0.842 221 V CB 2.012 33.978 31.823 0.238 0.000 0.996 221 V HN 0.609 nan 8.190 nan 0.000 0.426 222 V N 4.504 124.532 119.914 0.191 0.000 2.481 222 V HA 0.781 4.901 4.120 -0.000 0.000 0.286 222 V C 0.266 176.474 176.094 0.190 0.000 1.042 222 V CA 0.164 62.585 62.300 0.201 0.000 0.928 222 V CB 1.785 33.739 31.823 0.219 0.000 0.986 222 V HN 0.986 nan 8.190 nan 0.000 0.462 223 T N 2.323 116.999 114.554 0.203 0.000 2.775 223 T HA 0.335 4.685 4.350 -0.000 0.000 0.320 223 T C -1.513 173.322 174.700 0.225 0.000 1.597 223 T CA -0.595 61.614 62.100 0.181 0.000 1.022 223 T CB 1.574 70.515 68.868 0.122 0.000 1.485 223 T HN 0.927 nan 8.240 nan 0.000 0.494 224 D N 0.344 120.868 120.400 0.207 0.000 2.357 224 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 224 D C 1.579 177.976 176.300 0.161 0.000 1.153 224 D CA 0.066 54.205 54.000 0.230 0.000 0.918 224 D CB 0.343 41.261 40.800 0.196 0.000 1.181 224 D HN 0.619 nan 8.370 nan 0.000 0.435 225 G N 0.187 109.073 108.800 0.143 0.000 2.442 225 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 225 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 225 G C 1.072 176.028 174.900 0.093 0.000 1.141 225 G CA 0.391 45.532 45.100 0.069 0.000 0.763 225 G HN 0.560 nan 8.290 nan 0.000 0.554 226 F N 1.697 121.658 119.950 0.019 0.000 2.051 226 F HA -0.084 4.443 4.527 0.000 0.000 0.296 226 F C 2.975 178.782 175.800 0.011 0.000 1.122 226 F CA 2.220 60.226 58.000 0.011 0.000 1.201 226 F CB -0.452 38.559 39.000 0.019 0.000 0.978 226 F HN 0.101 nan 8.300 nan 0.000 0.472 227 T N -0.101 114.545 114.554 0.153 0.000 2.720 227 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 227 T C 2.063 176.738 174.700 -0.042 0.000 1.037 227 T CA 1.397 63.525 62.100 0.046 0.000 1.144 227 T CB -1.147 67.797 68.868 0.127 0.000 0.864 227 T HN 0.501 nan 8.240 nan 0.000 0.444 228 G N 1.673 110.464 108.800 -0.014 0.000 2.440 228 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 228 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 228 G C 1.572 176.415 174.900 -0.095 0.000 1.154 228 G CA 0.817 45.894 45.100 -0.038 0.000 0.767 228 G HN 0.474 nan 8.290 nan 0.000 0.552 229 N N 0.364 118.977 118.700 -0.145 0.000 2.354 229 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 229 N C 2.209 177.594 175.510 -0.208 0.000 1.021 229 N CA 0.996 53.939 53.050 -0.178 0.000 0.887 229 N CB 0.034 38.410 38.487 -0.185 0.000 0.974 229 N HN 0.201 nan 8.380 nan 0.000 0.437 230 V N 0.646 120.397 119.914 -0.272 0.000 2.407 230 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 230 V C 2.259 178.277 176.094 -0.127 0.000 1.041 230 V CA 1.719 63.874 62.300 -0.243 0.000 1.040 230 V CB -0.795 30.834 31.823 -0.324 0.000 0.671 230 V HN 0.337 nan 8.190 nan 0.000 0.455 231 T N 0.700 115.201 114.554 -0.089 0.000 2.708 231 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 231 T C 1.908 176.594 174.700 -0.024 0.000 1.037 231 T CA 1.872 63.953 62.100 -0.032 0.000 1.146 231 T CB -0.383 68.487 68.868 0.004 0.000 0.865 231 T HN 0.271 nan 8.240 nan 0.000 0.435 232 L N 1.414 122.609 121.223 -0.047 0.000 1.971 232 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 232 L C 2.278 179.119 176.870 -0.047 0.000 1.072 232 L CA 1.918 56.726 54.840 -0.052 0.000 0.758 232 L CB -0.482 41.518 42.059 -0.097 0.000 0.889 232 L HN 0.131 nan 8.230 nan 0.000 0.433 233 K N -1.512 118.845 120.400 -0.070 0.000 2.097 233 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 233 K C 1.856 178.434 176.600 -0.037 0.000 1.049 233 K CA 1.757 58.009 56.287 -0.058 0.000 0.933 233 K CB -0.473 31.980 32.500 -0.080 0.000 0.717 233 K HN 0.441 nan 8.250 nan 0.000 0.442 234 T N 2.208 116.739 114.554 -0.040 0.000 2.720 234 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 234 T C 1.912 176.603 174.700 -0.015 0.000 1.037 234 T CA 1.030 63.114 62.100 -0.027 0.000 1.144 234 T CB -0.182 68.670 68.868 -0.027 0.000 0.864 234 T HN 0.110 nan 8.240 nan 0.000 0.444 235 L N 0.667 121.889 121.223 -0.001 0.000 1.976 235 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 235 L C 2.812 179.692 176.870 0.017 0.000 1.071 235 L CA 1.550 56.398 54.840 0.014 0.000 0.746 235 L CB -0.482 41.605 42.059 0.048 0.000 0.890 235 L HN 0.306 nan 8.230 nan 0.000 0.432 236 E N -0.176 120.049 120.200 0.042 0.000 2.401 236 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 236 E C 1.815 178.446 176.600 0.053 0.000 1.023 236 E CA 0.925 57.380 56.400 0.092 0.000 0.859 236 E CB 0.097 29.847 29.700 0.083 0.000 0.780 236 E HN 0.514 nan 8.360 nan 0.000 0.523 237 G N -0.384 108.420 108.800 0.007 0.000 2.724 237 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.205 237 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.205 237 G C 1.419 176.298 174.900 -0.035 0.000 1.112 237 G CA 0.385 45.482 45.100 -0.005 0.000 0.793 237 G HN 0.248 nan 8.290 nan 0.000 0.526 238 S N 0.934 116.604 115.700 -0.050 0.000 2.368 238 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 238 S C 2.695 177.195 174.600 -0.166 0.000 1.029 238 S CA 1.723 59.873 58.200 -0.083 0.000 0.988 238 S CB -0.397 62.761 63.200 -0.070 0.000 0.838 238 S HN 0.475 nan 8.310 nan 0.000 0.462 239 A N 2.052 124.749 122.820 -0.204 0.000 1.841 239 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 239 A C 2.249 179.572 177.584 -0.434 0.000 1.199 239 A CA 1.681 53.442 52.037 -0.460 0.000 0.621 239 A CB -1.250 17.549 19.000 -0.336 0.000 0.835 239 A HN 0.561 nan 8.150 nan 0.000 0.445 240 L N -0.345 120.796 121.223 -0.138 0.000 2.010 240 L HA -0.291 4.049 4.340 -0.000 0.000 0.219 240 L C 2.967 179.825 176.870 -0.020 0.000 1.077 240 L CA 1.898 56.736 54.840 -0.003 0.000 0.773 240 L CB -0.677 41.413 42.059 0.052 0.000 0.892 240 L HN 0.412 nan 8.230 nan 0.000 0.436 241 S N -0.030 115.641 115.700 -0.047 0.000 2.359 241 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 241 S C 1.891 176.467 174.600 -0.040 0.000 1.038 241 S CA 1.666 59.848 58.200 -0.030 0.000 1.051 241 S CB -0.349 62.831 63.200 -0.033 0.000 0.944 241 S HN 0.305 nan 8.310 nan 0.000 0.433 242 I N 0.441 120.942 120.570 -0.115 0.000 2.286 242 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 242 I C 1.980 178.100 176.117 0.005 0.000 1.115 242 I CA 1.270 62.511 61.300 -0.098 0.000 1.392 242 I CB -0.587 37.304 38.000 -0.182 0.000 1.065 242 I HN 0.209 nan 8.210 nan 0.000 0.418 243 F N 1.334 121.292 119.950 0.013 0.000 2.060 243 F HA -0.082 4.445 4.527 0.000 0.000 0.295 243 F C 1.851 177.656 175.800 0.008 0.000 1.120 243 F CA 0.577 58.582 58.000 0.008 0.000 1.205 243 F CB -1.130 37.873 39.000 0.004 0.000 0.986 243 F HN -0.045 nan 8.300 nan 0.000 0.470 248 D N 1.229 121.649 120.400 0.034 0.000 2.178 248 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 248 D C 1.174 177.486 176.300 0.021 0.000 0.974 248 D CA 0.660 54.675 54.000 0.025 0.000 0.841 248 D CB 0.205 41.021 40.800 0.027 0.000 0.953 248 D HN -0.034 nan 8.370 nan 0.000 0.478 252 S N 0.815 116.520 115.700 0.008 0.000 2.371 252 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 252 S C 1.798 176.402 174.600 0.006 0.000 1.040 252 S CA 1.392 59.597 58.200 0.007 0.000 0.958 252 S CB -0.427 62.778 63.200 0.009 0.000 0.860 252 S HN 0.263 nan 8.310 nan 0.000 0.487 253 T N 1.905 116.463 114.554 0.005 0.000 2.755 253 T HA 0.594 4.944 4.350 -0.000 0.000 0.251 253 T C 0.583 175.285 174.700 0.003 0.000 1.044 253 T CA 1.563 63.666 62.100 0.004 0.000 1.154 253 T CB -0.575 68.295 68.868 0.004 0.000 0.866 253 T HN 1.019 nan 8.240 nan 0.000 0.416 254 L N 0.051 121.275 121.223 0.002 0.000 2.845 254 L HA 0.727 5.067 4.340 -0.000 0.000 0.256 254 L C 0.106 176.975 176.870 -0.001 0.000 0.968 254 L CA -0.974 53.867 54.840 0.000 0.000 0.944 254 L CB 0.529 42.588 42.059 -0.000 0.000 1.494 254 L HN 0.206 nan 8.230 nan 0.000 0.419 255 T N 0.204 114.757 114.554 -0.003 0.000 2.788 255 T HA 0.498 4.848 4.350 -0.000 0.000 0.333 255 T C 0.580 175.276 174.700 -0.006 0.000 1.090 255 T CA 1.233 63.330 62.100 -0.005 0.000 1.094 255 T CB 0.348 69.211 68.868 -0.007 0.000 0.999 255 T HN 1.870 nan 8.240 nan 0.000 0.549 266 K N -0.497 119.883 120.400 -0.033 0.000 2.228 266 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 266 K C 2.513 179.077 176.600 -0.059 0.000 1.045 266 K CA 3.516 59.781 56.287 -0.036 0.000 0.931 266 K CB -1.982 30.504 32.500 -0.023 0.000 0.727 266 K HN 0.702 nan 8.250 nan 0.000 0.458 267 L N 0.208 121.384 121.223 -0.078 0.000 2.085 267 L HA -0.212 4.128 4.340 -0.000 0.000 0.218 267 L C 3.086 179.880 176.870 -0.126 0.000 1.080 267 L CA 4.464 59.228 54.840 -0.126 0.000 0.776 267 L CB -2.477 39.507 42.059 -0.125 0.000 0.891 267 L HN 0.816 nan 8.230 nan 0.000 0.437 268 K N -0.035 120.311 120.400 -0.091 0.000 2.052 268 K HA -0.068 4.252 4.320 -0.000 0.000 0.215 268 K C 1.673 178.225 176.600 -0.080 0.000 1.053 268 K CA 2.972 59.210 56.287 -0.082 0.000 0.934 268 K CB -1.800 30.664 32.500 -0.060 0.000 0.717 268 K HN 1.508 nan 8.250 nan 0.000 0.450 276 Y N 0.790 121.132 120.300 0.070 0.000 2.096 276 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 276 Y C 1.902 177.700 175.900 -0.170 0.000 1.192 276 Y CA 1.683 59.757 58.100 -0.044 0.000 1.143 276 Y CB -0.925 37.457 38.460 -0.130 0.000 0.963 276 Y HN 0.246 nan 8.280 nan 0.000 0.505 277 S N 0.780 116.507 115.700 0.045 0.000 2.392 277 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 277 S C 1.584 176.182 174.600 -0.003 0.000 1.041 277 S CA 1.598 59.771 58.200 -0.045 0.000 1.026 277 S CB -0.579 62.638 63.200 0.029 0.000 0.845 277 S HN 0.540 nan 8.310 nan 0.000 0.465 278 N N 0.725 119.420 118.700 -0.008 0.000 2.348 278 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 278 N C 0.660 176.089 175.510 -0.135 0.000 1.019 278 N CA 0.954 53.942 53.050 -0.103 0.000 0.880 278 N CB -0.378 37.971 38.487 -0.229 0.000 0.965 278 N HN 0.565 nan 8.380 nan 0.000 0.437 279 Y N -0.192 120.096 120.300 -0.020 0.000 2.470 279 Y HA 0.399 4.949 4.550 0.000 0.000 0.284 279 Y C 1.605 177.518 175.900 0.023 0.000 1.188 279 Y CA 0.027 58.132 58.100 0.008 0.000 1.269 279 Y CB -0.154 38.307 38.460 0.002 0.000 1.094 279 Y HN -0.009 nan 8.280 nan 0.000 0.518 280 G N -0.501 108.378 108.800 0.131 0.000 2.592 280 G HA2 0.110 4.070 3.960 -0.000 0.000 0.684 280 G HA3 0.110 4.070 3.960 -0.000 0.000 0.684 280 G C 0.061 175.046 174.900 0.141 0.000 1.291 280 G CA -0.813 44.358 45.100 0.119 0.000 0.891 280 G HN 0.550 nan 8.290 nan 0.000 0.544 281 G N -0.646 108.243 108.800 0.150 0.000 2.562 281 G HA2 0.754 4.714 3.960 -0.000 0.000 0.275 281 G HA3 0.754 4.714 3.960 -0.000 0.000 0.275 281 G C 0.600 175.559 174.900 0.099 0.000 1.196 281 G CA 0.742 45.957 45.100 0.191 0.000 0.908 281 G HN 2.095 nan 8.290 nan 0.000 0.524 282 A N 0.348 123.177 122.820 0.015 0.000 2.451 282 A HA 0.531 4.851 4.320 -0.000 0.000 0.266 282 A C 0.733 178.200 177.584 -0.196 0.000 1.119 282 A CA 0.132 52.076 52.037 -0.155 0.000 0.786 282 A CB 0.339 19.183 19.000 -0.260 0.000 1.061 282 A HN 0.959 nan 8.150 nan 0.000 0.503 283 S N 1.753 117.262 115.700 -0.318 0.000 2.565 283 S HA 0.551 5.021 4.470 -0.000 0.000 0.290 283 S C -0.394 173.998 174.600 -0.345 0.000 1.150 283 S CA -0.573 57.481 58.200 -0.243 0.000 1.058 283 S CB 0.466 63.581 63.200 -0.142 0.000 1.032 283 S HN 0.544 nan 8.310 nan 0.000 0.510 284 L N 5.294 126.427 121.223 -0.151 0.000 2.422 284 L HA 0.387 4.727 4.340 -0.000 0.000 0.256 284 L C -0.270 176.615 176.870 0.024 0.000 1.202 284 L CA 0.044 54.803 54.840 -0.135 0.000 1.119 284 L CB -0.803 41.208 42.059 -0.080 0.000 1.383 284 L HN 0.641 nan 8.230 nan 0.000 0.411 285 F N 1.469 121.350 119.950 -0.115 0.000 2.602 285 F HA 0.222 4.749 4.527 -0.000 0.000 0.367 285 F C 1.651 177.429 175.800 -0.038 0.000 1.126 285 F CA 0.456 58.413 58.000 -0.072 0.000 1.321 285 F CB 0.610 39.562 39.000 -0.080 0.000 1.094 285 F HN 0.639 nan 8.300 nan 0.000 0.594 286 G N 2.590 111.489 108.800 0.166 0.000 2.218 286 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 286 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 286 G C -0.145 174.776 174.900 0.035 0.000 0.994 286 G CA -0.544 44.605 45.100 0.083 0.000 0.637 286 G HN 0.468 nan 8.290 nan 0.000 0.505 287 L N 0.519 121.762 121.223 0.033 0.000 2.439 287 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 287 L C 1.977 178.851 176.870 0.008 0.000 1.153 287 L CA -0.531 54.311 54.840 0.004 0.000 0.808 287 L CB 0.616 42.673 42.059 -0.005 0.000 1.126 287 L HN 0.024 nan 8.230 nan 0.000 0.460 288 K N 1.048 121.447 120.400 -0.002 0.000 2.160 288 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 288 K C 0.357 176.960 176.600 0.005 0.000 1.047 288 K CA 1.378 57.665 56.287 0.000 0.000 0.930 288 K CB -0.041 32.457 32.500 -0.003 0.000 0.720 288 K HN 0.695 nan 8.250 nan 0.000 0.450 289 A N 0.589 123.415 122.820 0.010 0.000 2.587 289 A HA 0.460 4.780 4.320 -0.000 0.000 0.293 289 A C -2.812 174.788 177.584 0.027 0.000 1.087 289 A CA -1.607 50.439 52.037 0.015 0.000 0.692 289 A CB 1.021 20.026 19.000 0.008 0.000 1.291 289 A HN -0.202 nan 8.150 nan 0.000 0.407 290 P HA 0.218 nan 4.420 nan 0.000 0.260 290 P C -0.850 176.473 177.300 0.038 0.000 1.172 290 P CA 0.471 63.605 63.100 0.056 0.000 0.760 290 P CB 0.290 32.023 31.700 0.055 0.000 0.773 291 V N 6.049 125.985 119.914 0.038 0.000 2.447 291 V HA 0.370 4.490 4.120 -0.000 0.000 0.292 291 V C 0.159 176.253 176.094 -0.000 0.000 1.021 291 V CA -0.364 61.944 62.300 0.012 0.000 0.850 291 V CB 1.443 33.264 31.823 -0.004 0.000 1.005 291 V HN 0.364 nan 8.190 nan 0.000 0.426 292 I N 4.330 124.900 120.570 0.000 0.000 2.354 292 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 292 I C -0.014 176.087 176.117 -0.027 0.000 0.989 292 I CA -0.841 60.453 61.300 -0.010 0.000 1.188 292 I CB 1.899 39.911 38.000 0.020 0.000 1.342 292 I HN 0.471 nan 8.210 nan 0.000 0.457 293 K N 6.742 127.103 120.400 -0.064 0.000 2.284 293 K HA 0.555 4.875 4.320 -0.000 0.000 0.287 293 K C -0.558 176.008 176.600 -0.057 0.000 1.081 293 K CA -0.165 56.069 56.287 -0.088 0.000 0.910 293 K CB 0.927 33.332 32.500 -0.158 0.000 1.088 293 K HN 0.630 nan 8.250 nan 0.000 0.478 294 A N 4.873 127.692 122.820 -0.002 0.000 2.366 294 A HA 0.299 4.619 4.320 -0.000 0.000 0.272 294 A C -0.794 176.841 177.584 0.085 0.000 1.135 294 A CA -0.500 51.589 52.037 0.087 0.000 0.804 294 A CB -0.252 18.801 19.000 0.089 0.000 1.064 294 A HN 0.888 nan 8.150 nan 0.000 0.499 295 H N 1.385 120.469 119.070 0.022 0.000 3.115 295 H HA 0.090 4.646 4.556 0.000 0.000 0.324 295 H C 1.764 177.117 175.328 0.041 0.000 1.007 295 H CA 1.421 57.478 56.048 0.014 0.000 1.385 295 H CB 0.548 30.346 29.762 0.060 0.000 1.351 295 H HN 0.776 nan 8.280 nan 0.000 0.592 296 G N 1.490 110.334 108.800 0.072 0.000 2.462 296 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 296 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 296 G C 1.499 176.465 174.900 0.111 0.000 1.121 296 G CA 1.041 46.172 45.100 0.051 0.000 0.758 296 G HN 0.639 nan 8.290 nan 0.000 0.559 297 S N -0.404 115.423 115.700 0.213 0.000 2.603 297 S HA 0.249 4.719 4.470 -0.000 0.000 0.220 297 S C 1.094 175.901 174.600 0.344 0.000 0.967 297 S CA 0.223 58.619 58.200 0.326 0.000 0.920 297 S CB -0.025 63.386 63.200 0.352 0.000 0.773 297 S HN 0.074 nan 8.310 nan 0.000 0.529 298 S N 3.725 119.577 115.700 0.253 0.000 2.931 298 S HA 0.033 4.503 4.470 -0.000 0.000 0.342 298 S C 0.423 175.124 174.600 0.167 0.000 1.220 298 S CA 0.300 58.615 58.200 0.191 0.000 1.045 298 S CB -0.163 63.132 63.200 0.158 0.000 0.758 298 S HN 0.794 nan 8.310 nan 0.000 0.508 299 D N 2.388 122.846 120.400 0.096 0.000 2.560 299 D HA 0.320 4.960 4.640 -0.000 0.000 0.277 299 D C 1.460 177.795 176.300 0.058 0.000 1.194 299 D CA -0.064 53.963 54.000 0.044 0.000 1.092 299 D CB -0.420 40.367 40.800 -0.021 0.000 1.169 299 D HN 0.407 nan 8.370 nan 0.000 0.607 300 S N -0.512 115.210 115.700 0.036 0.000 2.355 300 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 300 S C 1.472 176.130 174.600 0.096 0.000 1.031 300 S CA 0.787 59.017 58.200 0.052 0.000 0.993 300 S CB -0.779 62.429 63.200 0.014 0.000 0.859 300 S HN 0.470 nan 8.310 nan 0.000 0.453 301 N N 3.136 121.878 118.700 0.070 0.000 2.043 301 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 301 N C 2.111 177.737 175.510 0.192 0.000 1.037 301 N CA 1.573 54.696 53.050 0.122 0.000 0.851 301 N CB -1.139 37.378 38.487 0.050 0.000 1.027 301 N HN 0.578 nan 8.380 nan 0.000 0.422 302 A N 1.666 124.559 122.820 0.123 0.000 1.863 302 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 302 A C 2.625 180.290 177.584 0.136 0.000 1.233 302 A CA 2.515 54.623 52.037 0.119 0.000 0.655 302 A CB -1.260 17.807 19.000 0.112 0.000 0.839 302 A HN 0.120 nan 8.150 nan 0.000 0.454 303 V N -0.976 119.020 119.914 0.136 0.000 2.317 303 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 303 V C 2.303 178.486 176.094 0.149 0.000 1.065 303 V CA 2.506 64.881 62.300 0.126 0.000 1.049 303 V CB -1.059 30.830 31.823 0.111 0.000 0.651 303 V HN 0.633 nan 8.190 nan 0.000 0.450 304 F N 1.456 121.444 119.950 0.064 0.000 2.065 304 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 304 F C 2.574 178.443 175.800 0.115 0.000 1.112 304 F CA 2.062 60.114 58.000 0.086 0.000 1.212 304 F CB -0.482 38.549 39.000 0.052 0.000 0.975 304 F HN -0.016 nan 8.300 nan 0.000 0.476 305 R N 0.141 120.612 120.500 -0.048 0.000 2.117 305 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 305 R C 2.413 178.655 176.300 -0.096 0.000 1.143 305 R CA 1.335 57.363 56.100 -0.120 0.000 0.968 305 R CB -0.860 29.467 30.300 0.045 0.000 0.863 305 R HN 0.452 nan 8.270 nan 0.000 0.444 306 A N 0.775 123.582 122.820 -0.022 0.000 1.968 306 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 306 A C 2.074 179.633 177.584 -0.040 0.000 1.169 306 A CA 0.933 52.972 52.037 0.004 0.000 0.638 306 A CB -0.283 18.745 19.000 0.047 0.000 0.812 306 A HN 0.175 nan 8.150 nan 0.000 0.446 307 I N -1.305 119.221 120.570 -0.074 0.000 2.353 307 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 307 I C 2.731 178.734 176.117 -0.191 0.000 1.119 307 I CA 0.892 62.146 61.300 -0.076 0.000 1.417 307 I CB -0.321 37.686 38.000 0.011 0.000 1.078 307 I HN 0.308 nan 8.210 nan 0.000 0.421 308 R N 0.710 121.038 120.500 -0.287 0.000 2.082 308 R HA -0.241 4.099 4.340 -0.000 0.000 0.234 308 R C 2.339 178.502 176.300 -0.228 0.000 1.136 308 R CA 2.009 57.911 56.100 -0.330 0.000 0.935 308 R CB -0.415 29.707 30.300 -0.295 0.000 0.842 308 R HN 0.394 nan 8.270 nan 0.000 0.430 309 Q N -0.363 119.367 119.800 -0.118 0.000 2.077 309 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 309 Q C 1.924 177.906 176.000 -0.030 0.000 0.989 309 Q CA 2.240 58.028 55.803 -0.026 0.000 0.853 309 Q CB -0.166 28.610 28.738 0.063 0.000 0.907 309 Q HN 0.445 nan 8.270 nan 0.000 0.418 310 A N 0.757 123.552 122.820 -0.043 0.000 1.902 310 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 310 A C 2.057 179.591 177.584 -0.084 0.000 1.181 310 A CA 1.625 53.643 52.037 -0.033 0.000 0.623 310 A CB -0.647 18.339 19.000 -0.024 0.000 0.818 310 A HN 0.409 nan 8.150 nan 0.000 0.443 311 R N -0.032 120.362 120.500 -0.176 0.000 2.073 311 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 311 R C 1.450 177.635 176.300 -0.192 0.000 1.134 311 R CA 1.339 57.297 56.100 -0.237 0.000 0.952 311 R CB -0.580 29.436 30.300 -0.474 0.000 0.850 311 R HN 0.605 nan 8.270 nan 0.000 0.433 315 S N 0.492 116.155 115.700 -0.062 0.000 2.383 315 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 315 S C 1.469 176.036 174.600 -0.054 0.000 1.026 315 S CA 1.717 59.882 58.200 -0.058 0.000 0.981 315 S CB -0.195 62.961 63.200 -0.074 0.000 0.818 315 S HN 0.562 nan 8.310 nan 0.000 0.472 316 Q N 1.572 121.333 119.800 -0.066 0.000 2.322 316 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 316 Q C -0.114 175.853 176.000 -0.056 0.000 0.923 316 Q CA -0.086 55.678 55.803 -0.066 0.000 0.949 316 Q CB -0.765 27.919 28.738 -0.090 0.000 1.039 316 Q HN 0.618 nan 8.270 nan 0.000 0.496 317 N N 0.606 119.279 118.700 -0.045 0.000 2.688 317 N HA -0.172 4.568 4.740 -0.000 0.000 0.258 317 N C 0.649 176.134 175.510 -0.041 0.000 1.016 317 N CA 0.335 53.364 53.050 -0.036 0.000 0.747 317 N CB -0.740 37.729 38.487 -0.031 0.000 0.895 317 N HN 0.097 nan 8.380 nan 0.000 0.543 318 V N 0.156 120.043 119.914 -0.044 0.000 2.323 318 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 318 V C 2.427 178.492 176.094 -0.047 0.000 1.041 318 V CA 2.351 64.619 62.300 -0.053 0.000 1.025 318 V CB -0.429 31.366 31.823 -0.047 0.000 0.656 318 V HN 0.644 nan 8.190 nan 0.000 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