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 3abs_1_B DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.563 177.584 -0.035 0.000 1.274 44 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 44 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 45 L N 1.171 122.366 121.223 -0.048 0.000 2.431 45 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 45 L C -1.141 175.700 176.870 -0.048 0.000 0.978 45 L CA -0.187 54.621 54.840 -0.054 0.000 0.822 45 L CB 1.989 43.994 42.059 -0.090 0.000 1.310 45 L HN 0.761 nan 8.230 nan 0.000 0.409 46 D N 3.946 124.325 120.400 -0.034 0.000 2.277 46 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 46 D C 0.939 177.220 176.300 -0.031 0.000 1.134 46 D CA 0.017 54.001 54.000 -0.028 0.000 0.863 46 D CB 1.368 42.158 40.800 -0.017 0.000 1.143 46 D HN 0.685 nan 8.370 nan 0.000 0.458 47 L N 2.943 124.146 121.223 -0.032 0.000 2.465 47 L HA 0.053 4.393 4.340 -0.000 0.000 0.224 47 L C 2.155 179.018 176.870 -0.011 0.000 1.145 47 L CA 0.658 55.480 54.840 -0.029 0.000 0.834 47 L CB 0.160 42.203 42.059 -0.027 0.000 0.944 47 L HN 0.484 nan 8.230 nan 0.000 0.451 48 G N -1.051 107.743 108.800 -0.010 0.000 3.088 48 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 48 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 48 G C 0.744 175.645 174.900 0.001 0.000 1.159 48 G CA 0.340 45.437 45.100 -0.005 0.000 0.760 48 G HN 0.370 nan 8.290 nan 0.000 0.550 49 S N -0.286 115.415 115.700 0.002 0.000 2.600 49 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 49 S C 1.727 176.339 174.600 0.021 0.000 1.325 49 S CA 0.275 58.480 58.200 0.008 0.000 1.002 49 S CB 1.693 64.896 63.200 0.005 0.000 0.921 49 S HN 0.394 nan 8.310 nan 0.000 0.554 50 A N 0.414 123.249 122.820 0.025 0.000 1.933 50 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 50 A C 2.131 179.745 177.584 0.051 0.000 1.175 50 A CA 1.579 53.637 52.037 0.035 0.000 0.628 50 A CB -1.060 17.959 19.000 0.030 0.000 0.814 50 A HN 0.993 nan 8.150 nan 0.000 0.444 51 E N -0.231 119.998 120.200 0.049 0.000 2.106 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 51 E C 2.104 178.765 176.600 0.101 0.000 0.984 51 E CA 0.825 57.268 56.400 0.071 0.000 0.806 51 E CB -0.181 29.552 29.700 0.054 0.000 0.750 51 E HN 0.563 nan 8.360 nan 0.000 0.458 52 A N 1.139 123.996 122.820 0.062 0.000 1.969 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 52 A C 1.910 179.571 177.584 0.128 0.000 1.169 52 A CA 1.316 53.387 52.037 0.056 0.000 0.635 52 A CB -0.178 18.819 19.000 -0.004 0.000 0.810 52 A HN 0.114 nan 8.150 nan 0.000 0.445 53 K N -0.328 120.134 120.400 0.105 0.000 2.228 53 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 53 K C 1.609 178.287 176.600 0.130 0.000 1.051 53 K CA 0.839 57.191 56.287 0.110 0.000 0.960 53 K CB -0.073 32.469 32.500 0.070 0.000 0.743 53 K HN 0.369 nan 8.250 nan 0.000 0.458 54 A N 0.443 123.345 122.820 0.135 0.000 2.307 54 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 54 A C -0.283 177.394 177.584 0.155 0.000 1.228 54 A CA -0.542 51.564 52.037 0.116 0.000 0.857 54 A CB -0.424 18.626 19.000 0.084 0.000 0.897 54 A HN 0.421 nan 8.150 nan 0.000 0.495 55 W N 1.570 122.881 121.300 0.019 0.000 2.308 55 W HA 0.387 5.047 4.660 0.000 0.000 0.324 55 W C -0.621 175.909 176.519 0.019 0.000 1.387 55 W CA -0.427 56.928 57.345 0.018 0.000 1.250 55 W CB 0.319 29.791 29.460 0.020 0.000 1.257 55 W HN 0.079 nan 8.180 nan 0.000 0.554 56 I N 7.368 127.557 120.570 -0.635 0.000 2.315 56 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 56 I C 1.156 176.478 176.117 -1.326 0.000 1.006 56 I CA -0.270 60.603 61.300 -0.711 0.000 1.265 56 I CB 0.534 38.321 38.000 -0.355 0.000 1.387 56 I HN 0.839 nan 8.210 nan 0.000 0.475 57 G N 5.546 113.608 108.800 -1.231 0.000 3.192 57 G HA2 0.175 4.135 3.960 -0.000 0.000 0.239 57 G HA3 0.175 4.135 3.960 -0.000 0.000 0.239 57 G C 0.384 175.030 174.900 -0.422 0.000 1.084 57 G CA 0.060 44.470 45.100 -1.151 0.000 0.784 57 G HN 0.381 nan 8.290 nan 0.000 0.540 58 V N 2.018 121.741 119.914 -0.319 0.000 2.450 58 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 58 V C 0.174 176.198 176.094 -0.116 0.000 1.019 58 V CA 0.022 62.225 62.300 -0.162 0.000 1.062 58 V CB 0.475 32.224 31.823 -0.123 0.000 0.979 58 V HN 0.330 nan 8.190 nan 0.000 0.477 59 E N 4.899 125.059 120.200 -0.066 0.000 2.283 59 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 59 E C 0.131 176.718 176.600 -0.021 0.000 1.027 59 E CA -0.462 55.918 56.400 -0.033 0.000 0.843 59 E CB 0.333 30.028 29.700 -0.007 0.000 1.062 59 E HN 0.671 nan 8.360 nan 0.000 0.401 60 N N 2.756 121.447 118.700 -0.015 0.000 2.642 60 N HA -0.112 4.628 4.740 -0.000 0.000 0.269 60 N C -2.384 173.126 175.510 0.001 0.000 1.073 60 N CA 0.304 53.350 53.050 -0.006 0.000 0.748 60 N CB -1.090 37.399 38.487 0.003 0.000 0.894 60 N HN 0.416 nan 8.380 nan 0.000 0.548 61 P HA 0.042 nan 4.420 nan 0.000 0.274 61 P C 1.086 178.408 177.300 0.037 0.000 1.231 61 P CA -0.102 63.003 63.100 0.008 0.000 0.790 61 P CB 0.874 32.562 31.700 -0.021 0.000 0.951 62 H N 2.491 121.545 119.070 -0.026 0.000 2.389 62 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 62 H C 0.143 175.460 175.328 -0.019 0.000 1.081 62 H CA 0.942 56.978 56.048 -0.020 0.000 1.345 62 H CB 0.636 30.387 29.762 -0.018 0.000 1.393 62 H HN 0.337 nan 8.280 nan 0.000 0.520 63 R N -0.258 120.213 120.500 -0.049 0.000 2.921 63 R HA 0.288 4.628 4.340 -0.000 0.000 0.269 63 R C 0.178 176.456 176.300 -0.038 0.000 1.696 63 R CA 0.251 56.297 56.100 -0.091 0.000 1.161 63 R CB 0.649 30.914 30.300 -0.058 0.000 1.337 63 R HN 0.189 nan 8.270 nan 0.000 0.496 64 A N 2.154 124.945 122.820 -0.048 0.000 2.066 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 64 A C 1.336 178.899 177.584 -0.035 0.000 1.157 64 A CA 1.483 53.496 52.037 -0.041 0.000 0.670 64 A CB -0.074 18.900 19.000 -0.044 0.000 0.804 64 A HN 0.822 nan 8.150 nan 0.000 0.453 65 D N -0.096 120.285 120.400 -0.032 0.000 2.277 65 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 65 D C 1.636 177.925 176.300 -0.018 0.000 0.962 65 D CA 1.160 55.146 54.000 -0.024 0.000 0.865 65 D CB -0.727 40.059 40.800 -0.022 0.000 0.939 65 D HN 0.240 nan 8.370 nan 0.000 0.510 66 V N 1.064 120.969 119.914 -0.014 0.000 2.427 66 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 66 V C 2.759 178.846 176.094 -0.011 0.000 1.051 66 V CA 0.932 63.229 62.300 -0.006 0.000 1.048 66 V CB -0.497 31.331 31.823 0.008 0.000 0.666 66 V HN 0.179 nan 8.190 nan 0.000 0.456 67 L N 0.644 121.855 121.223 -0.020 0.000 2.083 67 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 67 L C 2.845 179.695 176.870 -0.033 0.000 1.083 67 L CA 2.097 56.917 54.840 -0.033 0.000 0.752 67 L CB -1.105 40.922 42.059 -0.053 0.000 0.899 67 L HN 0.602 nan 8.230 nan 0.000 0.433 68 T N -3.314 111.223 114.554 -0.029 0.000 2.777 68 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 68 T C 1.603 176.296 174.700 -0.011 0.000 1.040 68 T CA 1.173 63.260 62.100 -0.021 0.000 1.141 68 T CB -0.294 68.564 68.868 -0.017 0.000 0.868 68 T HN 0.355 nan 8.240 nan 0.000 0.444 69 E N 0.504 120.698 120.200 -0.009 0.000 2.150 69 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 69 E C 1.950 178.549 176.600 -0.003 0.000 0.985 69 E CA 0.631 57.029 56.400 -0.004 0.000 0.814 69 E CB -0.146 29.552 29.700 -0.004 0.000 0.752 69 E HN 0.290 nan 8.360 nan 0.000 0.466 70 L N 0.280 121.500 121.223 -0.006 0.000 2.131 70 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 70 L C 2.293 179.163 176.870 -0.001 0.000 1.087 70 L CA 1.333 56.171 54.840 -0.004 0.000 0.767 70 L CB -0.414 41.640 42.059 -0.008 0.000 0.917 70 L HN -0.070 nan 8.230 nan 0.000 0.441 71 R N -0.387 120.109 120.500 -0.006 0.000 2.115 71 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 71 R C 2.387 178.694 176.300 0.011 0.000 1.111 71 R CA 1.198 57.299 56.100 0.001 0.000 0.976 71 R CB -0.249 30.047 30.300 -0.007 0.000 0.870 71 R HN 0.177 nan 8.270 nan 0.000 0.445 72 R N -0.388 120.117 120.500 0.008 0.000 2.153 72 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 72 R C 1.614 177.921 176.300 0.012 0.000 1.072 72 R CA 1.332 57.439 56.100 0.012 0.000 0.990 72 R CB 0.002 30.307 30.300 0.008 0.000 0.889 72 R HN 0.366 nan 8.270 nan 0.000 0.452 73 S N -1.369 114.336 115.700 0.009 0.000 2.522 73 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 73 S C 0.696 175.304 174.600 0.013 0.000 0.986 73 S CA 0.378 58.584 58.200 0.009 0.000 0.929 73 S CB 0.327 63.531 63.200 0.006 0.000 0.769 73 S HN 0.172 nan 8.310 nan 0.000 0.529 74 T N -0.672 113.892 114.554 0.017 0.000 2.900 74 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 74 T C 0.270 174.988 174.700 0.030 0.000 1.142 74 T CA -0.520 61.594 62.100 0.023 0.000 1.007 74 T CB 1.876 70.757 68.868 0.022 0.000 1.156 74 T HN -0.127 nan 8.240 nan 0.000 0.490 75 V N 2.189 122.125 119.914 0.037 0.000 3.354 75 V HA 0.378 4.498 4.120 -0.000 0.000 0.258 75 V C 1.586 177.708 176.094 0.047 0.000 1.159 75 V CA 0.715 63.042 62.300 0.044 0.000 1.125 75 V CB -0.549 31.304 31.823 0.051 0.000 0.774 75 V HN 0.990 nan 8.190 nan 0.000 0.464 76 A N 0.545 123.392 122.820 0.045 0.000 2.483 76 A HA 0.194 4.514 4.320 -0.000 0.000 0.238 76 A C 0.677 178.296 177.584 0.057 0.000 1.070 76 A CA -0.071 51.997 52.037 0.050 0.000 0.770 76 A CB -0.138 18.888 19.000 0.044 0.000 1.008 76 A HN 0.499 nan 8.150 nan 0.000 0.497 77 R N 1.405 121.950 120.500 0.075 0.000 4.113 77 R HA 0.243 4.582 4.340 -0.000 0.000 0.179 77 R C -0.632 175.710 176.300 0.069 0.000 1.781 77 R CA -0.112 56.042 56.100 0.091 0.000 1.402 77 R CB -0.578 29.803 30.300 0.136 0.000 1.375 77 R HN 0.465 nan 8.270 nan 0.000 0.786 78 V N -0.114 119.827 119.914 0.045 0.000 2.837 78 V HA 0.088 4.208 4.120 -0.000 0.000 0.310 78 V C 1.067 177.157 176.094 -0.006 0.000 1.059 78 V CA -0.778 61.533 62.300 0.019 0.000 1.004 78 V CB 1.739 33.569 31.823 0.013 0.000 1.045 78 V HN 0.813 nan 8.190 nan 0.000 0.465 79 C N 1.188 120.469 119.300 -0.032 0.000 4.417 79 C HA -0.163 4.297 4.460 -0.000 0.000 0.284 79 C C 1.899 176.798 174.990 -0.151 0.000 1.379 79 C CA 0.879 59.847 59.018 -0.083 0.000 1.918 79 C CB -3.023 24.663 27.740 -0.089 0.000 1.280 79 C HN 1.155 nan 8.230 nan 0.000 0.783 80 T N -1.691 112.807 114.554 -0.093 0.000 3.113 80 T HA 0.418 4.768 4.350 -0.000 0.000 0.256 80 T C 1.356 175.977 174.700 -0.133 0.000 1.131 80 T CA 1.367 63.401 62.100 -0.110 0.000 1.074 80 T CB 0.222 69.146 68.868 0.093 0.000 0.944 80 T HN 2.386 nan 8.240 nan 0.000 0.516 81 G N 2.145 110.882 108.800 -0.105 0.000 2.553 81 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.242 81 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.242 81 G C -0.453 174.441 174.900 -0.011 0.000 1.277 81 G CA -0.242 44.815 45.100 -0.071 0.000 0.910 81 G HN 1.058 nan 8.290 nan 0.000 0.576 82 R N -1.746 118.757 120.500 0.006 0.000 2.712 82 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 82 R C -0.844 175.472 176.300 0.027 0.000 1.032 82 R CA -0.417 55.694 56.100 0.018 0.000 0.874 82 R CB 1.073 31.375 30.300 0.003 0.000 1.256 82 R HN 2.180 nan 8.270 nan 0.000 0.468 83 A N 1.307 124.142 122.820 0.026 0.000 2.360 83 A HA 0.695 5.015 4.320 -0.000 0.000 0.309 83 A C 0.788 178.378 177.584 0.011 0.000 1.311 83 A CA 0.069 52.120 52.037 0.023 0.000 0.805 83 A CB 0.508 19.527 19.000 0.030 0.000 1.144 83 A HN 1.500 nan 8.150 nan 0.000 0.486 84 G N 3.463 112.267 108.800 0.007 0.000 2.591 84 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.298 84 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.298 84 G C -1.165 173.734 174.900 -0.002 0.000 1.195 84 G CA 0.376 45.477 45.100 0.001 0.000 0.989 84 G HN 0.826 nan 8.290 nan 0.000 0.551 85 P HA 0.289 nan 4.420 nan 0.000 0.268 85 P C 0.228 177.520 177.300 -0.014 0.000 1.329 85 P CA 0.180 63.274 63.100 -0.010 0.000 0.899 85 P CB 0.378 32.071 31.700 -0.012 0.000 1.378 86 R N 0.868 121.361 120.500 -0.010 0.000 2.598 86 R HA 0.525 4.865 4.340 -0.000 0.000 0.279 86 R C -2.503 173.793 176.300 -0.007 0.000 0.984 86 R CA -2.855 53.236 56.100 -0.016 0.000 0.999 86 R CB -0.643 29.648 30.300 -0.014 0.000 1.114 86 R HN -0.017 nan 8.270 nan 0.000 0.493 87 P HA 0.113 nan 4.420 nan 0.000 0.269 87 P C -0.139 177.185 177.300 0.041 0.000 1.215 87 P CA -0.061 63.043 63.100 0.006 0.000 0.780 87 P CB 0.542 32.224 31.700 -0.029 0.000 0.898 88 R N 0.850 121.408 120.500 0.096 0.000 2.641 88 R HA 0.117 4.457 4.340 -0.000 0.000 0.269 88 R C 1.396 177.762 176.300 0.110 0.000 1.074 88 R CA 0.083 56.269 56.100 0.143 0.000 1.133 88 R CB -0.163 30.311 30.300 0.289 0.000 1.029 88 R HN 0.485 nan 8.270 nan 0.000 0.488 89 T N 1.039 115.634 114.554 0.069 0.000 2.684 89 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 89 T C 1.719 176.403 174.700 -0.027 0.000 1.036 89 T CA 1.456 63.563 62.100 0.012 0.000 1.148 89 T CB -0.105 68.759 68.868 -0.007 0.000 0.863 89 T HN 0.574 nan 8.240 nan 0.000 0.436 90 Q N 0.420 120.151 119.800 -0.114 0.000 2.124 90 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 90 Q C 2.506 178.444 176.000 -0.104 0.000 0.977 90 Q CA 1.329 56.966 55.803 -0.277 0.000 0.850 90 Q CB -0.268 27.969 28.738 -0.835 0.000 0.901 90 Q HN 0.572 nan 8.270 nan 0.000 0.429 91 A N 0.682 123.554 122.820 0.088 0.000 1.902 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 91 A C 1.950 179.622 177.584 0.147 0.000 1.181 91 A CA 1.274 53.430 52.037 0.198 0.000 0.623 91 A CB -0.682 18.481 19.000 0.272 0.000 0.818 91 A HN 0.477 nan 8.150 nan 0.000 0.443 92 L N -0.274 121.000 121.223 0.084 0.000 2.046 92 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 92 L C 2.201 179.137 176.870 0.109 0.000 1.077 92 L CA 1.612 56.488 54.840 0.060 0.000 0.747 92 L CB -0.523 41.538 42.059 0.003 0.000 0.896 92 L HN 0.382 nan 8.230 nan 0.000 0.432 93 L N -0.774 120.483 121.223 0.058 0.000 2.046 93 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 93 L C 2.830 179.741 176.870 0.069 0.000 1.077 93 L CA 1.397 56.263 54.840 0.043 0.000 0.747 93 L CB -0.553 41.495 42.059 -0.018 0.000 0.896 93 L HN 0.257 nan 8.230 nan 0.000 0.432 94 R N -0.606 119.936 120.500 0.071 0.000 2.092 94 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 94 R C 2.355 178.726 176.300 0.118 0.000 1.119 94 R CA 1.466 57.611 56.100 0.074 0.000 0.970 94 R CB -0.256 30.090 30.300 0.077 0.000 0.864 94 R HN 0.206 nan 8.270 nan 0.000 0.440 95 F N 0.755 120.723 119.950 0.029 0.000 2.102 95 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 95 F C 1.783 177.613 175.800 0.050 0.000 1.105 95 F CA 1.228 59.248 58.000 0.033 0.000 1.239 95 F CB -0.126 38.885 39.000 0.018 0.000 0.991 95 F HN -0.016 nan 8.300 nan 0.000 0.474 96 L N 0.141 121.546 121.223 0.302 0.000 2.141 96 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 96 L C 2.637 179.577 176.870 0.116 0.000 1.094 96 L CA 1.703 56.677 54.840 0.224 0.000 0.763 96 L CB -1.813 40.352 42.059 0.177 0.000 0.908 96 L HN 0.226 nan 8.230 nan 0.000 0.437 97 A N -0.727 122.134 122.820 0.068 0.000 1.898 97 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 97 A C 1.980 179.561 177.584 -0.004 0.000 1.181 97 A CA 1.762 53.813 52.037 0.024 0.000 0.620 97 A CB -0.538 18.469 19.000 0.012 0.000 0.819 97 A HN 0.374 nan 8.150 nan 0.000 0.442 98 D N -1.626 118.758 120.400 -0.028 0.000 2.219 98 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 98 D C 1.672 177.932 176.300 -0.066 0.000 0.970 98 D CA 1.371 55.329 54.000 -0.069 0.000 0.851 98 D CB -0.379 40.352 40.800 -0.115 0.000 0.943 98 D HN 0.654 nan 8.370 nan 0.000 0.488 99 H N 0.727 119.689 119.070 -0.179 0.000 2.363 99 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 99 H C 2.029 177.315 175.328 -0.070 0.000 1.074 99 H CA 2.001 57.961 56.048 -0.147 0.000 1.354 99 H CB -0.083 29.611 29.762 -0.114 0.000 1.397 99 H HN 0.043 nan 8.280 nan 0.000 0.516 100 S N -0.043 115.602 115.700 -0.091 0.000 2.382 100 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 100 S C 2.284 176.811 174.600 -0.122 0.000 1.027 100 S CA 1.293 59.418 58.200 -0.125 0.000 0.991 100 S CB -0.289 62.883 63.200 -0.046 0.000 0.823 100 S HN 0.488 nan 8.310 nan 0.000 0.469 101 R N 0.712 121.158 120.500 -0.090 0.000 2.090 101 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 101 R C 2.544 178.789 176.300 -0.092 0.000 1.110 101 R CA 1.289 57.343 56.100 -0.078 0.000 0.973 101 R CB -0.581 29.684 30.300 -0.058 0.000 0.869 101 R HN 0.494 nan 8.270 nan 0.000 0.440 102 S N 0.208 115.842 115.700 -0.111 0.000 2.383 102 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 102 S C 1.633 176.155 174.600 -0.129 0.000 1.026 102 S CA 0.959 59.099 58.200 -0.101 0.000 0.981 102 S CB 0.009 63.170 63.200 -0.065 0.000 0.818 102 S HN 0.225 nan 8.310 nan 0.000 0.472 103 K N 1.363 121.633 120.400 -0.216 0.000 2.097 103 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 103 K C 1.590 178.127 176.600 -0.105 0.000 1.050 103 K CA 1.206 57.378 56.287 -0.193 0.000 0.938 103 K CB -0.745 31.593 32.500 -0.270 0.000 0.718 103 K HN 0.401 nan 8.250 nan 0.000 0.442 104 D N -0.111 120.232 120.400 -0.095 0.000 2.183 104 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 104 D C 1.649 177.917 176.300 -0.053 0.000 0.969 104 D CA 1.022 54.983 54.000 -0.064 0.000 0.842 104 D CB -0.152 40.612 40.800 -0.060 0.000 0.957 104 D HN 0.095 nan 8.370 nan 0.000 0.484 105 T N -0.330 114.189 114.554 -0.059 0.000 3.072 105 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 105 T C 1.669 176.347 174.700 -0.037 0.000 1.127 105 T CA 0.253 62.322 62.100 -0.053 0.000 1.107 105 T CB 0.036 68.869 68.868 -0.058 0.000 0.910 105 T HN -0.081 nan 8.240 nan 0.000 0.513 106 V N 1.200 121.099 119.914 -0.024 0.000 2.685 106 V HA 0.128 4.248 4.120 -0.000 0.000 0.244 106 V C 1.646 177.754 176.094 0.023 0.000 1.054 106 V CA 0.968 63.271 62.300 0.005 0.000 1.076 106 V CB 0.115 31.947 31.823 0.016 0.000 0.725 106 V HN 0.571 nan 8.190 nan 0.000 0.467 107 L N 0.414 121.644 121.223 0.012 0.000 2.628 107 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 107 L C 0.963 177.843 176.870 0.016 0.000 1.137 107 L CA 0.055 54.912 54.840 0.028 0.000 0.909 107 L CB -1.375 40.697 42.059 0.021 0.000 1.137 107 L HN 0.269 nan 8.230 nan 0.000 0.470 108 K N 0.207 120.601 120.400 -0.009 0.000 2.202 108 K HA 0.388 4.708 4.320 -0.000 0.000 0.264 108 K C -0.562 176.019 176.600 -0.032 0.000 1.010 108 K CA -0.361 55.909 56.287 -0.027 0.000 0.940 108 K CB 1.005 33.473 32.500 -0.053 0.000 0.983 108 K HN 0.104 nan 8.250 nan 0.000 0.475 109 E N 1.670 121.845 120.200 -0.043 0.000 2.212 109 E HA 0.120 4.470 4.350 -0.000 0.000 0.268 109 E C -0.974 175.559 176.600 -0.112 0.000 0.902 109 E CA -1.044 55.324 56.400 -0.054 0.000 0.779 109 E CB 2.455 32.150 29.700 -0.008 0.000 1.172 109 E HN 0.458 nan 8.360 nan 0.000 0.409 110 V N 3.923 123.746 119.914 -0.152 0.000 2.479 110 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 110 V C -2.281 173.725 176.094 -0.147 0.000 1.031 110 V CA -1.297 60.864 62.300 -0.232 0.000 1.038 110 V CB 0.335 31.959 31.823 -0.332 0.000 0.981 110 V HN 0.468 nan 8.190 nan 0.000 0.478 111 P HA 0.152 nan 4.420 nan 0.000 0.266 111 P C 0.358 177.652 177.300 -0.009 0.000 1.195 111 P CA 0.033 63.113 63.100 -0.034 0.000 0.768 111 P CB 0.609 32.306 31.700 -0.004 0.000 0.838 112 E N 1.264 121.460 120.200 -0.006 0.000 2.204 112 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 112 E C 1.478 178.074 176.600 -0.006 0.000 0.990 112 E CA 1.229 57.626 56.400 -0.006 0.000 0.821 112 E CB -0.205 29.501 29.700 0.009 0.000 0.750 112 E HN 0.498 nan 8.360 nan 0.000 0.477 113 E N -0.757 119.451 120.200 0.013 0.000 2.158 113 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 113 E C 1.744 178.348 176.600 0.006 0.000 0.982 113 E CA 0.524 56.928 56.400 0.006 0.000 0.823 113 E CB -0.345 29.364 29.700 0.016 0.000 0.766 113 E HN 0.430 nan 8.360 nan 0.000 0.468 114 W N 1.681 122.891 121.300 -0.151 0.000 2.409 114 W HA -0.152 4.507 4.660 -0.000 0.000 0.299 114 W C 2.234 178.603 176.519 -0.251 0.000 1.203 114 W CA 1.615 58.849 57.345 -0.187 0.000 1.298 114 W CB -0.182 29.154 29.460 -0.206 0.000 1.127 114 W HN -0.061 nan 8.180 nan 0.000 0.528 115 V N 1.556 121.401 119.914 -0.115 0.000 2.358 115 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 115 V C 2.356 178.268 176.094 -0.303 0.000 1.047 115 V CA 2.612 64.707 62.300 -0.341 0.000 1.035 115 V CB -0.681 30.929 31.823 -0.354 0.000 0.658 115 V HN 0.244 nan 8.190 nan 0.000 0.452 116 K N -0.154 120.135 120.400 -0.184 0.000 2.147 116 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 116 K C 2.023 178.519 176.600 -0.174 0.000 1.049 116 K CA 1.418 57.626 56.287 -0.133 0.000 0.936 116 K CB -0.347 32.108 32.500 -0.075 0.000 0.722 116 K HN 0.603 nan 8.250 nan 0.000 0.446 117 A N 0.439 123.109 122.820 -0.250 0.000 2.067 117 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 117 A C 1.636 179.018 177.584 -0.337 0.000 1.156 117 A CA 0.746 52.624 52.037 -0.266 0.000 0.683 117 A CB -0.039 18.796 19.000 -0.275 0.000 0.808 117 A HN 0.284 nan 8.150 nan 0.000 0.455 118 Q N -1.084 118.427 119.800 -0.481 0.000 2.403 118 Q HA 0.143 4.483 4.340 -0.000 0.000 0.203 118 Q C 1.091 176.975 176.000 -0.194 0.000 0.932 118 Q CA 0.693 56.237 55.803 -0.433 0.000 0.945 118 Q CB -0.021 28.241 28.738 -0.792 0.000 1.045 118 Q HN 0.927 nan 8.270 nan 0.000 0.511 119 G N 1.115 109.820 108.800 -0.158 0.000 2.160 119 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 119 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 119 G C -0.151 174.733 174.900 -0.027 0.000 1.022 119 G CA 0.058 45.116 45.100 -0.070 0.000 0.741 119 G HN 0.271 nan 8.290 nan 0.000 0.508 120 L N -0.116 121.078 121.223 -0.048 0.000 2.334 120 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 120 L C 1.045 177.957 176.870 0.069 0.000 1.036 120 L CA -1.111 53.750 54.840 0.034 0.000 0.807 120 L CB 1.664 43.736 42.059 0.021 0.000 1.231 120 L HN 0.125 nan 8.230 nan 0.000 0.438 121 L N 3.075 124.382 121.223 0.141 0.000 2.410 121 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 121 L C 0.190 177.199 176.870 0.232 0.000 1.144 121 L CA 0.098 55.028 54.840 0.150 0.000 0.863 121 L CB 0.947 43.092 42.059 0.143 0.000 1.140 121 L HN 0.702 nan 8.230 nan 0.000 0.463 122 E N 4.244 124.560 120.200 0.192 0.000 2.146 122 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 122 E C -1.505 175.210 176.600 0.192 0.000 0.989 122 E CA -0.488 56.081 56.400 0.281 0.000 0.799 122 E CB 1.740 31.591 29.700 0.251 0.000 1.088 122 E HN 0.444 nan 8.360 nan 0.000 0.397 123 V N 4.532 124.558 119.914 0.186 0.000 3.001 123 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 123 V C -0.687 175.436 176.094 0.047 0.000 1.099 123 V CA -0.688 61.675 62.300 0.104 0.000 0.989 123 V CB 2.142 34.025 31.823 0.099 0.000 1.040 123 V HN 0.849 nan 8.190 nan 0.000 0.434 124 R N 1.553 122.083 120.500 0.050 0.000 2.888 124 R HA 0.806 5.146 4.340 -0.000 0.000 0.266 124 R C -0.103 176.242 176.300 0.075 0.000 1.020 124 R CA -0.251 55.880 56.100 0.051 0.000 0.963 124 R CB 1.716 32.089 30.300 0.122 0.000 1.197 124 R HN 0.707 nan 8.270 nan 0.000 0.481 125 S N -0.177 115.589 115.700 0.110 0.000 2.598 125 S HA 0.087 4.557 4.470 -0.000 0.000 0.267 125 S C 0.726 175.385 174.600 0.099 0.000 1.189 125 S CA -0.517 57.746 58.200 0.106 0.000 1.010 125 S CB 0.476 63.757 63.200 0.135 0.000 1.084 125 S HN 0.792 nan 8.310 nan 0.000 0.541 126 E N -0.381 119.864 120.200 0.074 0.000 2.338 126 E HA 0.060 4.410 4.350 -0.000 0.000 0.197 126 E C 0.074 176.697 176.600 0.038 0.000 1.007 126 E CA 0.232 56.661 56.400 0.048 0.000 0.849 126 E CB -0.132 29.585 29.700 0.028 0.000 0.774 126 E HN 0.436 nan 8.360 nan 0.000 0.506 127 I N 1.030 121.632 120.570 0.054 0.000 2.588 127 I HA -0.066 4.104 4.170 -0.000 0.000 0.283 127 I C 1.263 177.329 176.117 -0.085 0.000 1.119 127 I CA 0.619 61.900 61.300 -0.031 0.000 1.419 127 I CB 1.525 39.511 38.000 -0.023 0.000 1.394 127 I HN -0.033 nan 8.210 nan 0.000 0.562 128 S N 3.719 119.326 115.700 -0.155 0.000 2.427 128 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 128 S C 0.186 174.645 174.600 -0.235 0.000 1.047 128 S CA 0.191 58.327 58.200 -0.107 0.000 0.953 128 S CB 0.163 63.332 63.200 -0.052 0.000 0.824 128 S HN 0.884 nan 8.310 nan 0.000 0.502 129 D N -0.898 119.238 120.400 -0.440 0.000 2.798 129 D HA 0.401 5.041 4.640 -0.000 0.000 0.308 129 D C 0.386 176.364 176.300 -0.538 0.000 1.187 129 D CA -0.794 52.969 54.000 -0.395 0.000 1.033 129 D CB 0.444 41.180 40.800 -0.107 0.000 1.445 129 D HN -0.391 nan 8.370 nan 0.000 0.550 130 K N -0.189 120.133 120.400 -0.131 0.000 2.103 130 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 130 K C 1.386 178.008 176.600 0.037 0.000 1.052 130 K CA 0.949 57.256 56.287 0.033 0.000 0.945 130 K CB -0.619 31.955 32.500 0.123 0.000 0.722 130 K HN 0.471 nan 8.250 nan 0.000 0.443 131 N N 0.488 119.185 118.700 -0.005 0.000 2.120 131 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 131 N C 1.598 177.097 175.510 -0.018 0.000 1.024 131 N CA 0.547 53.596 53.050 -0.002 0.000 0.852 131 N CB 0.039 38.520 38.487 -0.011 0.000 1.003 131 N HN -0.028 nan 8.380 nan 0.000 0.424 132 L N 0.117 121.307 121.223 -0.055 0.000 2.141 132 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 132 L C 1.953 178.795 176.870 -0.048 0.000 1.094 132 L CA 1.402 56.204 54.840 -0.063 0.000 0.763 132 L CB -1.163 40.842 42.059 -0.092 0.000 0.908 132 L HN 0.309 nan 8.230 nan 0.000 0.437 133 Y N 0.409 120.609 120.300 -0.167 0.000 2.224 133 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 133 Y C 2.429 178.307 175.900 -0.037 0.000 1.146 133 Y CA 1.446 59.484 58.100 -0.103 0.000 1.182 133 Y CB 0.029 38.449 38.460 -0.067 0.000 0.983 133 Y HN 0.081 nan 8.280 nan 0.000 0.524 134 L N -0.595 120.608 121.223 -0.033 0.000 2.313 134 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 134 L C 2.189 178.989 176.870 -0.117 0.000 1.119 134 L CA 1.576 56.368 54.840 -0.079 0.000 0.809 134 L CB -0.546 41.525 42.059 0.021 0.000 0.933 134 L HN 0.374 nan 8.230 nan 0.000 0.449 135 T N -4.727 109.766 114.554 -0.103 0.000 2.990 135 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 135 T C 1.019 175.660 174.700 -0.099 0.000 1.041 135 T CA -0.321 61.728 62.100 -0.085 0.000 1.010 135 T CB 0.319 69.156 68.868 -0.052 0.000 1.003 135 T HN -0.035 nan 8.240 nan 0.000 0.499 136 R N 2.209 122.632 120.500 -0.127 0.000 2.477 136 R HA 0.325 4.665 4.340 -0.000 0.000 0.285 136 R C -2.254 173.954 176.300 -0.153 0.000 1.415 136 R CA -2.185 53.849 56.100 -0.111 0.000 1.446 136 R CB 1.093 31.349 30.300 -0.074 0.000 1.110 136 R HN 0.273 nan 8.270 nan 0.000 0.590 137 P HA -0.150 nan 4.420 nan 0.000 0.221 137 P C 0.660 177.902 177.300 -0.097 0.000 1.150 137 P CA 1.046 64.042 63.100 -0.175 0.000 0.800 137 P CB 0.347 31.959 31.700 -0.147 0.000 0.787 138 D N 0.001 120.360 120.400 -0.069 0.000 2.178 138 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 138 D C 1.809 178.095 176.300 -0.024 0.000 0.980 138 D CA 1.175 55.150 54.000 -0.041 0.000 0.842 138 D CB -1.026 39.753 40.800 -0.034 0.000 0.948 138 D HN 0.221 nan 8.370 nan 0.000 0.472 139 M N 0.137 119.722 119.600 -0.025 0.000 2.447 139 M HA 0.138 4.618 4.480 -0.000 0.000 0.264 139 M C 2.256 178.576 176.300 0.033 0.000 1.095 139 M CA 1.133 56.433 55.300 0.000 0.000 1.125 139 M CB 0.113 32.709 32.600 -0.006 0.000 1.389 139 M HN 0.138 nan 8.290 nan 0.000 0.459 140 G N 0.135 108.953 108.800 0.030 0.000 2.534 140 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 140 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 140 G C 1.566 176.512 174.900 0.077 0.000 1.128 140 G CA 0.180 45.347 45.100 0.112 0.000 0.784 140 G HN 0.384 nan 8.290 nan 0.000 0.542 141 R N -0.504 120.011 120.500 0.024 0.000 2.317 141 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 141 R C 0.251 176.562 176.300 0.019 0.000 0.914 141 R CA 0.010 56.117 56.100 0.011 0.000 1.060 141 R CB 0.333 30.626 30.300 -0.012 0.000 1.015 141 R HN 0.124 nan 8.270 nan 0.000 0.498 142 R N 0.691 121.208 120.500 0.029 0.000 2.513 142 R HA 0.316 4.656 4.340 -0.000 0.000 0.301 142 R C -0.872 175.451 176.300 0.039 0.000 0.968 142 R CA -0.717 55.399 56.100 0.027 0.000 0.872 142 R CB 1.964 32.275 30.300 0.017 0.000 1.177 142 R HN -0.068 nan 8.270 nan 0.000 0.444 143 L N 3.017 124.263 121.223 0.038 0.000 2.485 143 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 143 L C 1.035 177.923 176.870 0.031 0.000 1.207 143 L CA -0.428 54.436 54.840 0.040 0.000 0.855 143 L CB 0.154 42.234 42.059 0.034 0.000 1.114 143 L HN 0.762 nan 8.230 nan 0.000 0.485 144 C N 1.207 120.528 119.300 0.036 0.000 2.705 144 C HA 0.450 4.910 4.460 -0.000 0.000 0.365 144 C C 1.891 176.890 174.990 0.016 0.000 1.353 144 C CA -0.235 58.800 59.018 0.028 0.000 2.339 144 C CB 0.274 28.036 27.740 0.037 0.000 2.576 144 C HN 0.985 nan 8.230 nan 0.000 0.716 145 A N 0.147 122.974 122.820 0.012 0.000 1.933 145 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 145 A C 2.124 179.709 177.584 0.001 0.000 1.175 145 A CA 1.967 54.007 52.037 0.005 0.000 0.628 145 A CB -0.806 18.196 19.000 0.004 0.000 0.814 145 A HN 0.968 nan 8.150 nan 0.000 0.444 146 E N -0.493 119.711 120.200 0.005 0.000 2.285 146 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 146 E C 2.141 178.738 176.600 -0.005 0.000 0.997 146 E CA 0.532 56.933 56.400 0.002 0.000 0.845 146 E CB -0.159 29.547 29.700 0.010 0.000 0.782 146 E HN 0.641 nan 8.360 nan 0.000 0.491 147 A N 0.831 123.650 122.820 -0.001 0.000 1.897 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 147 A C 2.443 180.001 177.584 -0.044 0.000 1.181 147 A CA 0.746 52.776 52.037 -0.013 0.000 0.620 147 A CB -0.508 18.499 19.000 0.012 0.000 0.821 147 A HN 0.096 nan 8.150 nan 0.000 0.443 148 V N 0.663 120.559 119.914 -0.030 0.000 2.287 148 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 148 V C 2.543 178.606 176.094 -0.051 0.000 1.053 148 V CA 2.233 64.509 62.300 -0.039 0.000 1.027 148 V CB -0.740 31.071 31.823 -0.021 0.000 0.646 148 V HN 0.530 nan 8.190 nan 0.000 0.447 149 E N 0.281 120.457 120.200 -0.039 0.000 2.106 149 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 149 E C 2.328 178.897 176.600 -0.052 0.000 0.984 149 E CA 1.410 57.787 56.400 -0.038 0.000 0.806 149 E CB -0.502 29.183 29.700 -0.024 0.000 0.750 149 E HN 0.590 nan 8.360 nan 0.000 0.458 150 A N 0.902 123.686 122.820 -0.060 0.000 1.930 150 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 150 A C 2.203 179.713 177.584 -0.124 0.000 1.175 150 A CA 0.870 52.863 52.037 -0.073 0.000 0.627 150 A CB -0.383 18.581 19.000 -0.060 0.000 0.815 150 A HN 0.130 nan 8.150 nan 0.000 0.443 151 L N -0.100 121.019 121.223 -0.173 0.000 2.093 151 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 151 L C 2.316 179.086 176.870 -0.167 0.000 1.085 151 L CA 1.816 56.499 54.840 -0.262 0.000 0.755 151 L CB -0.434 41.429 42.059 -0.325 0.000 0.904 151 L HN 0.319 nan 8.230 nan 0.000 0.435 152 K N -1.042 119.293 120.400 -0.108 0.000 2.155 152 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 152 K C 2.065 178.629 176.600 -0.060 0.000 1.052 152 K CA 1.080 57.324 56.287 -0.072 0.000 0.948 152 K CB -0.160 32.309 32.500 -0.051 0.000 0.728 152 K HN 0.302 nan 8.250 nan 0.000 0.448 153 A N 1.058 123.841 122.820 -0.062 0.000 1.930 153 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 153 A C 1.701 179.258 177.584 -0.045 0.000 1.176 153 A CA 1.032 53.041 52.037 -0.046 0.000 0.632 153 A CB 0.022 18.998 19.000 -0.039 0.000 0.819 153 A HN 0.245 nan 8.150 nan 0.000 0.445 154 Q N -1.968 117.794 119.800 -0.063 0.000 2.214 154 Q HA 0.201 4.541 4.340 -0.000 0.000 0.229 154 Q C -0.409 175.559 176.000 -0.054 0.000 0.835 154 Q CA -0.289 55.483 55.803 -0.052 0.000 0.953 154 Q CB 0.806 29.515 28.738 -0.049 0.000 1.131 154 Q HN 0.600 nan 8.270 nan 0.000 0.501 155 C N 1.170 120.422 119.300 -0.079 0.000 2.399 155 C HA 0.565 5.025 4.460 -0.000 0.000 0.348 155 C C 0.690 175.662 174.990 -0.030 0.000 1.183 155 C CA -1.336 57.646 59.018 -0.060 0.000 2.023 155 C CB 1.190 28.856 27.740 -0.123 0.000 2.361 155 C HN 0.301 nan 8.230 nan 0.000 0.521 156 V N 1.080 120.993 119.914 -0.002 0.000 2.811 156 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 156 V C 0.366 176.460 176.094 -0.000 0.000 1.063 156 V CA -0.181 62.121 62.300 0.003 0.000 1.088 156 V CB 0.322 32.154 31.823 0.015 0.000 0.982 156 V HN 1.130 nan 8.190 nan 0.000 0.485 157 A N 3.702 126.520 122.820 -0.004 0.000 2.316 157 A HA 0.527 4.847 4.320 -0.000 0.000 0.284 157 A C 0.709 178.293 177.584 0.000 0.000 1.115 157 A CA -0.389 51.645 52.037 -0.006 0.000 0.812 157 A CB -0.171 18.823 19.000 -0.009 0.000 1.064 157 A HN 1.387 nan 8.150 nan 0.000 0.489 158 N N -0.096 118.603 118.700 -0.002 0.000 2.688 158 N HA -0.113 4.627 4.740 -0.000 0.000 0.258 158 N C -2.542 172.970 175.510 0.005 0.000 1.016 158 N CA 1.105 54.153 53.050 -0.003 0.000 0.747 158 N CB -1.448 37.037 38.487 -0.004 0.000 0.895 158 N HN 0.567 nan 8.380 nan 0.000 0.543 159 P HA 0.223 nan 4.420 nan 0.000 0.276 159 P C 0.361 177.671 177.300 0.017 0.000 1.244 159 P CA -0.146 62.967 63.100 0.021 0.000 0.801 159 P CB 0.861 32.582 31.700 0.036 0.000 1.006 160 D N -0.416 119.999 120.400 0.025 0.000 2.162 160 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 160 D C 0.141 176.464 176.300 0.038 0.000 0.964 160 D CA 1.321 55.340 54.000 0.032 0.000 0.847 160 D CB 0.032 40.856 40.800 0.040 0.000 0.988 160 D HN 0.064 nan 8.370 nan 0.000 0.480 161 V N 0.931 120.869 119.914 0.040 0.000 2.525 161 V HA 0.326 4.446 4.120 -0.000 0.000 0.299 161 V C -0.807 175.315 176.094 0.048 0.000 1.034 161 V CA -0.884 61.443 62.300 0.044 0.000 0.863 161 V CB 1.852 33.701 31.823 0.042 0.000 0.999 161 V HN -0.132 nan 8.190 nan 0.000 0.423 162 Q N 4.005 123.837 119.800 0.053 0.000 2.347 162 Q HA 0.589 4.929 4.340 -0.000 0.000 0.262 162 Q C -1.193 174.836 176.000 0.049 0.000 0.980 162 Q CA -0.253 55.594 55.803 0.074 0.000 0.867 162 Q CB 1.852 30.651 28.738 0.102 0.000 1.242 162 Q HN 0.570 nan 8.270 nan 0.000 0.453 163 V N 5.013 124.948 119.914 0.036 0.000 2.407 163 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 163 V C -0.406 175.621 176.094 -0.112 0.000 1.037 163 V CA -0.613 61.681 62.300 -0.011 0.000 0.900 163 V CB 1.443 33.268 31.823 0.003 0.000 0.983 163 V HN 0.632 nan 8.190 nan 0.000 0.459 164 V N 6.380 126.186 119.914 -0.179 0.000 2.604 164 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 164 V C -0.537 175.436 176.094 -0.201 0.000 1.043 164 V CA -0.568 61.484 62.300 -0.414 0.000 0.888 164 V CB 1.943 33.504 31.823 -0.435 0.000 0.995 164 V HN 0.694 nan 8.190 nan 0.000 0.429 165 I N 3.018 123.480 120.570 -0.181 0.000 2.509 165 I HA 0.706 4.876 4.170 -0.000 0.000 0.293 165 I C -0.049 176.052 176.117 -0.027 0.000 1.020 165 I CA 0.032 61.355 61.300 0.039 0.000 1.088 165 I CB 2.121 40.281 38.000 0.266 0.000 1.267 165 I HN 0.620 nan 8.210 nan 0.000 0.430 166 S N 2.560 118.257 115.700 -0.005 0.000 2.546 166 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 166 S C 0.319 174.939 174.600 0.034 0.000 1.121 166 S CA -0.687 57.416 58.200 -0.162 0.000 0.887 166 S CB 1.134 64.213 63.200 -0.202 0.000 1.094 166 S HN 0.727 nan 8.310 nan 0.000 0.474 167 D N 2.976 123.395 120.400 0.031 0.000 2.117 167 D HA 0.107 4.747 4.640 -0.000 0.000 0.198 167 D C 1.506 177.794 176.300 -0.020 0.000 0.982 167 D CA 1.644 55.677 54.000 0.056 0.000 0.828 167 D CB -1.281 39.540 40.800 0.034 0.000 0.967 167 D HN 1.056 nan 8.370 nan 0.000 0.464 168 G N 1.302 110.049 108.800 -0.089 0.000 2.596 168 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.304 168 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.304 168 G C 0.729 175.659 174.900 0.050 0.000 1.189 168 G CA 0.653 45.768 45.100 0.024 0.000 0.986 168 G HN 0.415 nan 8.290 nan 0.000 0.548 169 L N 0.815 122.129 121.223 0.152 0.000 2.640 169 L HA 0.527 4.867 4.340 -0.000 0.000 0.230 169 L C 1.018 177.934 176.870 0.077 0.000 1.123 169 L CA 0.869 55.814 54.840 0.175 0.000 0.900 169 L CB 0.721 42.890 42.059 0.183 0.000 1.146 169 L HN 0.432 nan 8.230 nan 0.000 0.484 170 S N -1.565 114.157 115.700 0.037 0.000 2.776 170 S HA 0.238 4.708 4.470 -0.000 0.000 0.284 170 S C 0.737 175.321 174.600 -0.027 0.000 1.160 170 S CA -0.472 57.728 58.200 0.000 0.000 1.051 170 S CB 1.333 64.532 63.200 -0.002 0.000 1.037 170 S HN 0.047 nan 8.310 nan 0.000 0.485 171 T N 3.349 117.866 114.554 -0.061 0.000 2.821 171 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 171 T C 1.119 175.727 174.700 -0.152 0.000 1.046 171 T CA 1.358 63.390 62.100 -0.113 0.000 1.139 171 T CB -0.269 68.514 68.868 -0.142 0.000 0.871 171 T HN 0.593 nan 8.240 nan 0.000 0.454 172 D N 1.404 121.731 120.400 -0.123 0.000 2.149 172 D HA -0.028 4.612 4.640 -0.000 0.000 0.198 172 D C 2.295 178.543 176.300 -0.086 0.000 0.990 172 D CA 1.111 55.037 54.000 -0.122 0.000 0.839 172 D CB -0.428 40.315 40.800 -0.094 0.000 0.948 172 D HN 0.395 nan 8.370 nan 0.000 0.460 173 A N 0.933 123.723 122.820 -0.051 0.000 1.908 173 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 173 A C 2.279 179.880 177.584 0.029 0.000 1.181 173 A CA 1.660 53.694 52.037 -0.006 0.000 0.627 173 A CB -0.762 18.246 19.000 0.014 0.000 0.818 173 A HN 0.447 nan 8.150 nan 0.000 0.445 174 I N -4.111 116.468 120.570 0.014 0.000 3.030 174 I HA 0.028 4.198 4.170 -0.000 0.000 0.270 174 I C 1.939 178.071 176.117 0.025 0.000 1.211 174 I CA 1.446 62.796 61.300 0.083 0.000 1.479 174 I CB -0.522 37.553 38.000 0.126 0.000 1.105 174 I HN 0.023 nan 8.210 nan 0.000 0.447 175 T N 1.358 115.794 114.554 -0.197 0.000 2.732 175 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 175 T C 2.058 176.729 174.700 -0.049 0.000 1.040 175 T CA 1.680 63.546 62.100 -0.390 0.000 1.145 175 T CB -0.241 68.298 68.868 -0.549 0.000 0.866 175 T HN 0.193 nan 8.240 nan 0.000 0.427 176 V N 2.703 122.604 119.914 -0.023 0.000 2.358 176 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 176 V C 2.161 178.317 176.094 0.103 0.000 1.047 176 V CA 1.374 63.697 62.300 0.039 0.000 1.035 176 V CB -0.507 31.324 31.823 0.014 0.000 0.658 176 V HN 0.461 nan 8.190 nan 0.000 0.452 177 N N -1.317 117.456 118.700 0.121 0.000 2.424 177 N HA -0.048 4.692 4.740 -0.000 0.000 0.178 177 N C 1.602 177.209 175.510 0.162 0.000 1.060 177 N CA 0.542 53.668 53.050 0.126 0.000 0.901 177 N CB -0.186 38.365 38.487 0.107 0.000 0.979 177 N HN 0.570 nan 8.380 nan 0.000 0.451 178 Y N 2.386 122.767 120.300 0.135 0.000 2.053 178 Y HA -0.283 4.267 4.550 0.000 0.000 0.277 178 Y C 2.468 178.430 175.900 0.104 0.000 1.159 178 Y CA 2.072 60.271 58.100 0.164 0.000 1.125 178 Y CB -0.173 38.487 38.460 0.332 0.000 0.969 178 Y HN -0.013 nan 8.280 nan 0.000 0.492 179 E N 0.238 120.563 120.200 0.209 0.000 2.265 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 179 E C 1.978 178.571 176.600 -0.011 0.000 0.996 179 E CA 1.494 57.941 56.400 0.078 0.000 0.832 179 E CB -0.197 29.587 29.700 0.141 0.000 0.756 179 E HN 0.670 nan 8.360 nan 0.000 0.491 180 E N -0.757 119.446 120.200 0.004 0.000 2.190 180 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 180 E C 1.879 178.451 176.600 -0.045 0.000 0.978 180 E CA 0.507 56.902 56.400 -0.009 0.000 0.839 180 E CB 0.110 29.822 29.700 0.020 0.000 0.787 180 E HN 0.395 nan 8.360 nan 0.000 0.473 181 I N 0.191 120.715 120.570 -0.077 0.000 2.810 181 I HA -0.098 4.072 4.170 -0.000 0.000 0.262 181 I C 1.971 177.996 176.117 -0.152 0.000 1.131 181 I CA 0.118 61.365 61.300 -0.089 0.000 1.453 181 I CB 0.230 38.200 38.000 -0.049 0.000 1.161 181 I HN 0.163 nan 8.210 nan 0.000 0.444 182 L N 1.961 123.004 121.223 -0.301 0.000 2.027 182 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 182 L C -0.432 176.308 176.870 -0.217 0.000 1.074 182 L CA 2.209 56.837 54.840 -0.355 0.000 0.745 182 L CB -2.222 39.358 42.059 -0.798 0.000 0.898 182 L HN 0.126 nan 8.230 nan 0.000 0.433 183 P HA -0.062 nan 4.420 nan 0.000 0.215 183 P C -1.425 175.834 177.300 -0.069 0.000 1.157 183 P CA 1.505 64.543 63.100 -0.103 0.000 0.863 183 P CB -1.008 30.644 31.700 -0.080 0.000 0.787 184 P HA -0.049 nan 4.420 nan 0.000 0.229 184 P C 1.447 178.723 177.300 -0.040 0.000 1.160 184 P CA 0.518 63.592 63.100 -0.043 0.000 0.777 184 P CB -0.327 31.351 31.700 -0.038 0.000 0.814 185 L N -1.456 119.736 121.223 -0.052 0.000 2.072 185 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 185 L C 1.994 178.847 176.870 -0.029 0.000 1.079 185 L CA 2.023 56.839 54.840 -0.040 0.000 0.752 185 L CB -0.942 41.086 42.059 -0.051 0.000 0.906 185 L HN -0.133 nan 8.230 nan 0.000 0.436 186 M N -0.519 119.059 119.600 -0.035 0.000 2.156 186 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 186 M C 2.284 178.576 176.300 -0.014 0.000 1.067 186 M CA 1.497 56.785 55.300 -0.020 0.000 1.131 186 M CB -1.726 30.861 32.600 -0.022 0.000 1.368 186 M HN 0.388 nan 8.290 nan 0.000 0.416 187 A N -0.258 122.551 122.820 -0.019 0.000 2.239 187 A HA 0.231 4.551 4.320 -0.000 0.000 0.209 187 A C 2.223 179.800 177.584 -0.011 0.000 1.171 187 A CA 1.376 53.404 52.037 -0.014 0.000 0.768 187 A CB -1.009 17.981 19.000 -0.017 0.000 0.790 187 A HN 0.530 nan 8.150 nan 0.000 0.478 188 G N -0.743 108.050 108.800 -0.012 0.000 2.641 188 G HA2 0.128 4.088 3.960 -0.000 0.000 0.207 188 G HA3 0.128 4.088 3.960 -0.000 0.000 0.207 188 G C 1.383 176.281 174.900 -0.003 0.000 1.137 188 G CA 0.372 45.467 45.100 -0.008 0.000 0.824 188 G HN 0.350 nan 8.290 nan 0.000 0.547 189 L N 0.019 121.242 121.223 -0.001 0.000 2.109 189 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 189 L C 2.835 179.710 176.870 0.008 0.000 1.086 189 L CA 0.816 55.660 54.840 0.006 0.000 0.760 189 L CB -0.107 41.958 42.059 0.009 0.000 0.910 189 L HN 0.028 nan 8.230 nan 0.000 0.437 190 K N 0.455 120.858 120.400 0.006 0.000 2.044 190 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 190 K C 0.617 177.220 176.600 0.005 0.000 1.045 190 K CA 0.764 57.055 56.287 0.007 0.000 0.951 190 K CB -0.015 32.488 32.500 0.006 0.000 0.738 190 K HN 0.301 nan 8.250 nan 0.000 0.443 191 Q N 0.377 120.178 119.800 0.002 0.000 2.281 191 Q HA 0.256 4.596 4.340 -0.000 0.000 0.267 191 Q C -0.205 175.796 176.000 0.001 0.000 1.053 191 Q CA 0.339 56.143 55.803 0.001 0.000 0.905 191 Q CB 0.557 29.293 28.738 -0.002 0.000 1.195 191 Q HN 0.336 nan 8.270 nan 0.000 0.398 192 A N 2.353 125.174 122.820 0.002 0.000 2.667 192 A HA -0.127 4.193 4.320 -0.000 0.000 0.298 192 A C 0.408 177.996 177.584 0.005 0.000 1.483 192 A CA 0.722 52.761 52.037 0.003 0.000 0.738 192 A CB -1.916 17.085 19.000 0.001 0.000 1.067 192 A HN 0.962 nan 8.150 nan 0.000 0.451 193 G N -1.759 107.046 108.800 0.008 0.000 2.827 193 G HA2 0.841 4.801 3.960 -0.000 0.000 0.202 193 G HA3 0.841 4.801 3.960 -0.000 0.000 0.202 193 G C -0.496 174.412 174.900 0.014 0.000 1.185 193 G CA 0.347 45.454 45.100 0.011 0.000 0.920 193 G HN 1.543 nan 8.290 nan 0.000 0.550 194 L N -1.988 119.245 121.223 0.017 0.000 2.532 194 L HA 0.714 5.054 4.340 -0.000 0.000 0.245 194 L C 0.151 177.033 176.870 0.020 0.000 1.319 194 L CA -1.238 53.614 54.840 0.020 0.000 1.365 194 L CB 0.313 42.387 42.059 0.026 0.000 1.736 194 L HN 0.490 nan 8.230 nan 0.000 0.517 195 K N 0.557 120.971 120.400 0.023 0.000 2.378 195 K HA 0.513 4.833 4.320 -0.000 0.000 0.288 195 K C -1.388 175.227 176.600 0.026 0.000 1.057 195 K CA -0.215 56.086 56.287 0.022 0.000 0.971 195 K CB 0.313 32.825 32.500 0.021 0.000 0.975 195 K HN 0.441 nan 8.250 nan 0.000 0.475 196 V N 3.987 123.917 119.914 0.026 0.000 2.398 196 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 196 V C 0.859 176.977 176.094 0.039 0.000 1.026 196 V CA -0.928 61.391 62.300 0.032 0.000 0.868 196 V CB 1.442 33.281 31.823 0.026 0.000 0.982 196 V HN 0.954 nan 8.190 nan 0.000 0.443 197 G N 2.034 110.865 108.800 0.052 0.000 2.634 197 G HA2 0.393 4.353 3.960 -0.000 0.000 0.255 197 G HA3 0.393 4.353 3.960 -0.000 0.000 0.255 197 G C 0.104 175.056 174.900 0.087 0.000 1.205 197 G CA -0.104 45.039 45.100 0.072 0.000 0.884 197 G HN 0.711 nan 8.290 nan 0.000 0.549 198 T N 1.302 115.921 114.554 0.107 0.000 2.817 198 T HA 0.483 4.833 4.350 -0.000 0.000 0.293 198 T C -2.121 172.707 174.700 0.213 0.000 0.964 198 T CA -1.552 60.623 62.100 0.125 0.000 1.085 198 T CB 1.164 70.090 68.868 0.097 0.000 0.921 198 T HN 0.321 nan 8.240 nan 0.000 0.502 199 P HA 0.335 nan 4.420 nan 0.000 0.276 199 P C -1.069 176.399 177.300 0.279 0.000 1.230 199 P CA -0.310 62.895 63.100 0.174 0.000 0.776 199 P CB 0.211 31.982 31.700 0.119 0.000 0.888 200 F N 0.764 120.778 119.950 0.106 0.000 2.613 200 F HA 0.658 5.185 4.527 -0.000 0.000 0.310 200 F C -1.623 174.278 175.800 0.169 0.000 1.085 200 F CA -1.789 56.282 58.000 0.118 0.000 0.945 200 F CB 1.274 40.317 39.000 0.071 0.000 1.298 200 F HN 0.147 nan 8.300 nan 0.000 0.455 201 F N 3.180 123.205 119.950 0.125 0.000 2.405 201 F HA 0.689 5.216 4.527 -0.000 0.000 0.355 201 F C -1.113 174.741 175.800 0.089 0.000 1.121 201 F CA -0.887 57.127 58.000 0.025 0.000 1.112 201 F CB 1.280 40.295 39.000 0.025 0.000 1.126 201 F HN 0.418 nan 8.300 nan 0.000 0.481 202 V N 7.562 127.073 119.914 -0.672 0.000 2.364 202 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 202 V C 0.188 175.654 176.094 -1.047 0.000 1.036 202 V CA -0.697 61.273 62.300 -0.550 0.000 0.880 202 V CB 1.042 32.718 31.823 -0.245 0.000 0.991 202 V HN 0.722 nan 8.190 nan 0.000 0.460 203 R N 3.728 123.770 120.500 -0.763 0.000 2.390 203 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 203 R C -0.562 175.494 176.300 -0.407 0.000 1.070 203 R CA -0.284 55.404 56.100 -0.687 0.000 1.014 203 R CB 0.187 30.244 30.300 -0.404 0.000 1.007 203 R HN 0.685 nan 8.270 nan 0.000 0.466 204 Y N -0.703 119.409 120.300 -0.313 0.000 3.234 204 Y HA -0.216 4.334 4.550 -0.000 0.000 0.207 204 Y C 0.371 176.231 175.900 -0.066 0.000 1.316 204 Y CA 0.863 58.731 58.100 -0.386 0.000 1.309 204 Y CB -2.020 36.361 38.460 -0.131 0.000 1.408 204 Y HN 0.784 nan 8.280 nan 0.000 0.544 205 G N 0.707 109.500 108.800 -0.013 0.000 2.389 205 G HA2 0.721 4.681 3.960 -0.000 0.000 0.317 205 G HA3 0.721 4.681 3.960 -0.000 0.000 0.317 205 G C -0.077 174.937 174.900 0.191 0.000 1.137 205 G CA -1.002 44.146 45.100 0.079 0.000 0.870 205 G HN 0.096 nan 8.290 nan 0.000 0.496 206 R N 1.125 121.703 120.500 0.130 0.000 2.832 206 R HA 0.332 4.672 4.340 -0.000 0.000 0.271 206 R C 1.288 177.565 176.300 -0.038 0.000 0.996 206 R CA -0.911 55.223 56.100 0.056 0.000 0.977 206 R CB 1.590 31.897 30.300 0.011 0.000 1.168 206 R HN 0.297 nan 8.270 nan 0.000 0.482 207 V N 2.054 121.886 119.914 -0.136 0.000 2.324 207 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 207 V C 2.039 178.051 176.094 -0.137 0.000 1.060 207 V CA 1.870 64.024 62.300 -0.243 0.000 1.042 207 V CB -0.415 31.059 31.823 -0.581 0.000 0.650 207 V HN 0.666 nan 8.190 nan 0.000 0.450 208 K N -0.639 119.701 120.400 -0.099 0.000 2.442 208 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 208 K C 1.946 178.534 176.600 -0.020 0.000 1.044 208 K CA 0.963 57.219 56.287 -0.052 0.000 0.948 208 K CB -0.255 32.219 32.500 -0.043 0.000 0.762 208 K HN 0.452 nan 8.250 nan 0.000 0.472 209 I N 1.911 122.474 120.570 -0.012 0.000 2.756 209 I HA -0.236 3.934 4.170 -0.000 0.000 0.262 209 I C 2.211 178.345 176.117 0.028 0.000 1.225 209 I CA 1.092 62.401 61.300 0.015 0.000 1.472 209 I CB 0.003 38.020 38.000 0.027 0.000 1.094 209 I HN 0.237 nan 8.210 nan 0.000 0.454 210 E N -0.199 120.011 120.200 0.017 0.000 2.347 210 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 210 E C 1.112 177.733 176.600 0.035 0.000 1.008 210 E CA 0.936 57.357 56.400 0.034 0.000 0.852 210 E CB -0.176 29.541 29.700 0.029 0.000 0.783 210 E HN 0.441 nan 8.360 nan 0.000 0.505 211 D N 1.297 121.710 120.400 0.022 0.000 2.149 211 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 211 D C 1.906 178.217 176.300 0.018 0.000 0.972 211 D CA 1.015 55.025 54.000 0.017 0.000 0.835 211 D CB -0.215 40.591 40.800 0.009 0.000 0.966 211 D HN 0.331 nan 8.370 nan 0.000 0.476 212 Q N 0.045 119.859 119.800 0.024 0.000 2.123 212 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 212 Q C 2.285 178.306 176.000 0.036 0.000 0.966 212 Q CA 0.590 56.408 55.803 0.025 0.000 0.845 212 Q CB 0.041 28.794 28.738 0.026 0.000 0.907 212 Q HN 0.256 nan 8.270 nan 0.000 0.439 213 I N -0.053 120.557 120.570 0.066 0.000 2.286 213 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 213 I C 2.195 178.357 176.117 0.075 0.000 1.115 213 I CA 1.138 62.504 61.300 0.110 0.000 1.392 213 I CB -0.383 37.742 38.000 0.210 0.000 1.065 213 I HN 0.320 nan 8.210 nan 0.000 0.418 214 G N -0.143 108.686 108.800 0.048 0.000 2.422 214 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.218 214 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.218 214 G C 1.559 176.458 174.900 -0.003 0.000 1.140 214 G CA 0.343 45.453 45.100 0.017 0.000 0.775 214 G HN 0.370 nan 8.290 nan 0.000 0.545 215 E N -0.133 120.067 120.200 -0.000 0.000 2.051 215 E HA 0.025 4.375 4.350 -0.000 0.000 0.189 215 E C 2.520 179.115 176.600 -0.009 0.000 0.979 215 E CA 0.300 56.695 56.400 -0.009 0.000 0.803 215 E CB -0.042 29.655 29.700 -0.005 0.000 0.761 215 E HN 0.433 nan 8.360 nan 0.000 0.451 216 I N 1.062 121.629 120.570 -0.005 0.000 2.252 216 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 216 I C 2.211 178.316 176.117 -0.020 0.000 1.102 216 I CA 1.069 62.359 61.300 -0.015 0.000 1.385 216 I CB -0.020 37.967 38.000 -0.021 0.000 1.064 216 I HN 0.087 nan 8.210 nan 0.000 0.414 217 L N -0.025 121.192 121.223 -0.011 0.000 2.446 217 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 217 L C 1.485 178.351 176.870 -0.007 0.000 1.116 217 L CA 0.599 55.433 54.840 -0.009 0.000 0.844 217 L CB -0.440 41.627 42.059 0.014 0.000 0.970 217 L HN 0.498 nan 8.230 nan 0.000 0.457 218 G N 0.829 109.622 108.800 -0.013 0.000 2.176 218 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 218 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 218 G C 0.339 175.220 174.900 -0.032 0.000 1.024 218 G CA 0.109 45.195 45.100 -0.024 0.000 0.755 218 G HN 0.491 nan 8.290 nan 0.000 0.507 219 A N -0.803 122.002 122.820 -0.025 0.000 2.440 219 A HA 0.702 5.022 4.320 -0.000 0.000 0.251 219 A C 1.294 178.823 177.584 -0.091 0.000 1.089 219 A CA 1.017 53.038 52.037 -0.027 0.000 0.779 219 A CB 0.487 19.492 19.000 0.010 0.000 1.022 219 A HN 0.298 nan 8.150 nan 0.000 0.492 220 K N 0.801 121.142 120.400 -0.098 0.000 2.116 220 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 220 K C -0.068 176.407 176.600 -0.209 0.000 1.052 220 K CA 1.051 57.208 56.287 -0.215 0.000 0.952 220 K CB 0.179 32.627 32.500 -0.086 0.000 0.729 220 K HN 0.451 nan 8.250 nan 0.000 0.446 221 V N 1.118 121.011 119.914 -0.035 0.000 2.577 221 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 221 V C -1.206 174.909 176.094 0.035 0.000 1.042 221 V CA -1.032 61.291 62.300 0.038 0.000 0.872 221 V CB 2.117 34.003 31.823 0.106 0.000 0.998 221 V HN -0.266 nan 8.190 nan 0.000 0.423 222 V N 6.389 126.327 119.914 0.041 0.000 2.357 222 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 222 V C -0.149 175.978 176.094 0.054 0.000 1.018 222 V CA -0.397 61.931 62.300 0.046 0.000 0.841 222 V CB 1.554 33.404 31.823 0.045 0.000 0.991 222 V HN 0.669 nan 8.190 nan 0.000 0.437 223 I N 5.906 126.501 120.570 0.042 0.000 2.321 223 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 223 I C -0.647 175.486 176.117 0.028 0.000 0.998 223 I CA -0.566 60.758 61.300 0.041 0.000 1.227 223 I CB 1.653 39.671 38.000 0.029 0.000 1.368 223 I HN 0.415 nan 8.210 nan 0.000 0.466 224 L N 8.468 129.730 121.223 0.064 0.000 2.319 224 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 224 L C -0.994 175.937 176.870 0.101 0.000 1.005 224 L CA -0.203 54.674 54.840 0.062 0.000 0.828 224 L CB 1.142 43.251 42.059 0.083 0.000 1.227 224 L HN 0.429 nan 8.230 nan 0.000 0.415 225 L N 6.464 127.729 121.223 0.069 0.000 2.255 225 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 225 L C -0.430 176.508 176.870 0.113 0.000 1.046 225 L CA -0.578 54.318 54.840 0.093 0.000 0.816 225 L CB 1.396 43.506 42.059 0.085 0.000 1.197 225 L HN 0.458 nan 8.230 nan 0.000 0.427 226 V N 2.375 122.375 119.914 0.143 0.000 2.876 226 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 226 V C 0.224 176.399 176.094 0.135 0.000 1.085 226 V CA -0.364 62.017 62.300 0.136 0.000 0.945 226 V CB 2.308 34.219 31.823 0.146 0.000 1.017 226 V HN 0.734 nan 8.190 nan 0.000 0.428 227 G N 3.906 112.768 108.800 0.104 0.000 2.364 227 G HA2 0.423 4.383 3.960 -0.000 0.000 0.267 227 G HA3 0.423 4.383 3.960 -0.000 0.000 0.267 227 G C -0.216 174.745 174.900 0.102 0.000 1.233 227 G CA -0.221 44.930 45.100 0.085 0.000 0.885 227 G HN 0.831 nan 8.290 nan 0.000 0.490 228 E N 1.251 121.508 120.200 0.096 0.000 2.392 228 E HA 0.155 4.505 4.350 -0.000 0.000 0.256 228 E C 0.779 177.423 176.600 0.073 0.000 1.145 228 E CA -0.638 55.822 56.400 0.100 0.000 0.929 228 E CB 0.875 30.628 29.700 0.088 0.000 0.998 228 E HN 0.615 nan 8.360 nan 0.000 0.442 229 R N 2.055 122.600 120.500 0.074 0.000 2.585 229 R HA 0.099 4.439 4.340 -0.000 0.000 0.275 229 R C -2.404 173.915 176.300 0.033 0.000 1.018 229 R CA -1.153 54.983 56.100 0.059 0.000 1.072 229 R CB -0.506 29.829 30.300 0.058 0.000 0.953 229 R HN 0.251 nan 8.270 nan 0.000 0.419 230 P HA 0.164 nan 4.420 nan 0.000 0.275 230 P C 0.013 177.310 177.300 -0.006 0.000 1.227 230 P CA -0.230 62.866 63.100 -0.007 0.000 0.781 230 P CB 0.912 32.604 31.700 -0.015 0.000 0.906 231 G N 1.665 110.449 108.800 -0.026 0.000 2.563 231 G HA2 0.157 4.117 3.960 -0.000 0.000 0.283 231 G HA3 0.157 4.117 3.960 -0.000 0.000 0.283 231 G C 0.848 175.727 174.900 -0.035 0.000 1.309 231 G CA -0.719 44.367 45.100 -0.024 0.000 1.022 231 G HN 0.517 nan 8.290 nan 0.000 0.501 232 L N -0.301 120.889 121.223 -0.055 0.000 1.988 232 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 232 L C 2.303 179.110 176.870 -0.104 0.000 1.071 232 L CA 2.363 57.138 54.840 -0.107 0.000 0.744 232 L CB -0.646 41.279 42.059 -0.222 0.000 0.893 232 L HN 0.630 nan 8.230 nan 0.000 0.433 233 G N -1.212 107.537 108.800 -0.085 0.000 3.393 233 G HA2 0.068 4.028 3.960 -0.000 0.000 0.255 233 G HA3 0.068 4.028 3.960 -0.000 0.000 0.255 233 G C 0.275 175.144 174.900 -0.052 0.000 1.097 233 G CA -0.058 45.004 45.100 -0.064 0.000 0.780 233 G HN 0.298 nan 8.290 nan 0.000 0.540 234 Q N 0.142 119.903 119.800 -0.065 0.000 2.295 234 Q HA 0.424 4.764 4.340 -0.000 0.000 0.268 234 Q C -1.046 174.888 176.000 -0.111 0.000 1.010 234 Q CA -0.317 55.432 55.803 -0.091 0.000 0.856 234 Q CB 1.819 30.494 28.738 -0.104 0.000 1.349 234 Q HN 0.020 nan 8.270 nan 0.000 0.412 235 S N 2.145 117.775 115.700 -0.118 0.000 2.960 235 S HA 0.047 4.517 4.470 -0.000 0.000 0.256 235 S C 0.123 174.658 174.600 -0.109 0.000 1.017 235 S CA -0.228 57.912 58.200 -0.100 0.000 1.144 235 S CB 0.365 63.522 63.200 -0.072 0.000 1.109 235 S HN 0.650 nan 8.310 nan 0.000 0.638 236 E N 0.923 121.030 120.200 -0.154 0.000 2.499 236 E HA 0.290 4.640 4.350 -0.000 0.000 0.207 236 E C -0.194 176.325 176.600 -0.136 0.000 1.034 236 E CA -0.194 56.138 56.400 -0.114 0.000 1.098 236 E CB 0.443 30.103 29.700 -0.066 0.000 1.148 236 E HN 0.073 nan 8.360 nan 0.000 0.447 237 S N 1.486 117.074 115.700 -0.188 0.000 2.430 237 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 237 S C -0.463 174.163 174.600 0.042 0.000 1.143 237 S CA -0.710 57.427 58.200 -0.106 0.000 1.067 237 S CB 0.450 63.553 63.200 -0.161 0.000 0.964 237 S HN 0.479 nan 8.310 nan 0.000 0.485 238 L N 5.165 126.452 121.223 0.106 0.000 2.334 238 L HA 0.760 5.100 4.340 -0.000 0.000 0.275 238 L C -0.121 176.795 176.870 0.077 0.000 1.036 238 L CA -0.110 54.785 54.840 0.092 0.000 0.807 238 L CB 1.843 43.957 42.059 0.093 0.000 1.231 238 L HN 0.782 nan 8.230 nan 0.000 0.438 239 S N 2.538 118.281 115.700 0.072 0.000 2.667 239 S HA 0.566 5.036 4.470 -0.000 0.000 0.292 239 S C -1.017 173.566 174.600 -0.028 0.000 1.126 239 S CA -0.859 57.333 58.200 -0.014 0.000 0.881 239 S CB 1.549 64.707 63.200 -0.069 0.000 1.132 239 S HN 0.820 nan 8.310 nan 0.000 0.492 240 C N 1.975 121.173 119.300 -0.171 0.000 2.319 240 C HA 0.781 5.241 4.460 -0.000 0.000 0.323 240 C C -1.704 173.121 174.990 -0.276 0.000 1.277 240 C CA -0.496 58.454 59.018 -0.113 0.000 1.517 240 C CB -1.080 26.619 27.740 -0.068 0.000 2.206 240 C HN 0.787 nan 8.230 nan 0.000 0.486 241 Y N 4.232 124.544 120.300 0.021 0.000 2.328 241 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 241 Y C 0.471 176.385 175.900 0.023 0.000 0.960 241 Y CA -0.214 57.900 58.100 0.023 0.000 1.134 241 Y CB 1.698 40.172 38.460 0.023 0.000 1.166 241 Y HN 0.944 nan 8.280 nan 0.000 0.464 242 A N 3.038 125.945 122.820 0.145 0.000 2.356 242 A HA 0.830 5.150 4.320 -0.000 0.000 0.310 242 A C -1.676 175.976 177.584 0.114 0.000 1.075 242 A CA -0.796 51.304 52.037 0.105 0.000 0.746 242 A CB 1.596 20.636 19.000 0.067 0.000 1.221 242 A HN 0.573 nan 8.150 nan 0.000 0.443 243 V N 2.903 122.882 119.914 0.109 0.000 2.808 243 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 243 V C -1.732 174.439 176.094 0.129 0.000 1.099 243 V CA -0.619 61.751 62.300 0.116 0.000 0.920 243 V CB 1.878 33.756 31.823 0.091 0.000 1.014 243 V HN 0.943 nan 8.190 nan 0.000 0.425 244 Y N 5.124 125.444 120.300 0.033 0.000 2.365 244 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 244 Y C 0.982 176.898 175.900 0.027 0.000 1.016 244 Y CA 0.658 58.775 58.100 0.028 0.000 1.196 244 Y CB 0.968 39.441 38.460 0.023 0.000 1.167 244 Y HN 0.908 nan 8.280 nan 0.000 0.509 245 S N 6.463 121.862 115.700 -0.502 0.000 3.310 245 S HA -0.145 4.325 4.470 -0.000 0.000 0.381 245 S C -2.521 172.002 174.600 -0.128 0.000 0.908 245 S CA 0.184 58.153 58.200 -0.384 0.000 1.333 245 S CB -1.422 61.436 63.200 -0.570 0.000 0.931 245 S HN 0.650 nan 8.310 nan 0.000 0.570 246 P HA 0.657 nan 4.420 nan 0.000 0.281 246 P C -0.145 177.148 177.300 -0.013 0.000 1.249 246 P CA -0.558 62.534 63.100 -0.013 0.000 0.810 246 P CB 0.831 32.534 31.700 0.004 0.000 1.008 247 R N 1.349 121.850 120.500 0.001 0.000 2.621 247 R HA 0.420 4.760 4.340 -0.000 0.000 0.284 247 R C 1.477 177.780 176.300 0.005 0.000 0.998 247 R CA -0.603 55.498 56.100 0.001 0.000 0.895 247 R CB 1.017 31.318 30.300 0.003 0.000 1.195 247 R HN 0.334 nan 8.270 nan 0.000 0.450 248 M N 1.172 120.774 119.600 0.003 0.000 2.213 248 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 248 M C 1.139 177.441 176.300 0.004 0.000 1.062 248 M CA 2.071 57.373 55.300 0.003 0.000 1.105 248 M CB -0.245 32.356 32.600 0.002 0.000 1.385 248 M HN 0.677 nan 8.290 nan 0.000 0.417 249 A N -0.676 122.147 122.820 0.004 0.000 2.348 249 A HA 0.100 4.420 4.320 -0.000 0.000 0.224 249 A C 1.832 179.420 177.584 0.007 0.000 1.227 249 A CA 0.980 53.020 52.037 0.005 0.000 0.885 249 A CB -0.296 18.706 19.000 0.004 0.000 0.933 249 A HN 0.536 nan 8.150 nan 0.000 0.506 250 T N -5.083 109.477 114.554 0.010 0.000 3.010 250 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 250 T C 0.648 175.359 174.700 0.019 0.000 0.963 250 T CA 0.587 62.695 62.100 0.015 0.000 0.952 250 T CB -0.342 68.536 68.868 0.017 0.000 1.182 250 T HN 0.033 nan 8.240 nan 0.000 0.495 251 T N 4.179 118.744 114.554 0.020 0.000 2.799 251 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 251 T C 0.444 175.158 174.700 0.022 0.000 0.947 251 T CA -0.245 61.871 62.100 0.026 0.000 1.141 251 T CB 0.841 69.725 68.868 0.027 0.000 0.891 251 T HN 0.530 nan 8.240 nan 0.000 0.533 252 V N 1.672 121.602 119.914 0.027 0.000 3.096 252 V HA 0.560 4.680 4.120 -0.000 0.000 0.319 252 V C 1.449 177.561 176.094 0.030 0.000 1.082 252 V CA -0.793 61.521 62.300 0.023 0.000 1.022 252 V CB 1.336 33.172 31.823 0.023 0.000 1.103 252 V HN 0.635 nan 8.190 nan 0.000 0.455 253 E N 1.553 121.769 120.200 0.027 0.000 2.153 253 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 253 E C 1.980 178.615 176.600 0.059 0.000 0.988 253 E CA 1.957 58.379 56.400 0.038 0.000 0.811 253 E CB -0.593 29.125 29.700 0.029 0.000 0.746 253 E HN 0.969 nan 8.360 nan 0.000 0.466 254 A N 0.575 123.424 122.820 0.048 0.000 2.125 254 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 254 A C 1.350 178.965 177.584 0.053 0.000 1.156 254 A CA 1.491 53.557 52.037 0.049 0.000 0.671 254 A CB -0.327 18.695 19.000 0.036 0.000 0.794 254 A HN 0.141 nan 8.150 nan 0.000 0.459 255 D N -0.076 120.358 120.400 0.056 0.000 2.371 255 D HA 0.000 4.641 4.640 -0.000 0.000 0.221 255 D C 0.653 177.001 176.300 0.080 0.000 0.986 255 D CA 0.500 54.538 54.000 0.064 0.000 0.899 255 D CB 0.026 40.864 40.800 0.064 0.000 0.902 255 D HN 0.509 nan 8.370 nan 0.000 0.530 256 R N -0.103 120.451 120.500 0.092 0.000 2.598 256 R HA 0.478 4.818 4.340 -0.000 0.000 0.279 256 R C -0.098 176.262 176.300 0.100 0.000 0.984 256 R CA -0.403 55.768 56.100 0.119 0.000 0.999 256 R CB 1.222 31.631 30.300 0.182 0.000 1.114 256 R HN -0.192 nan 8.270 nan 0.000 0.493 257 T N 1.000 115.603 114.554 0.081 0.000 2.795 257 T HA 0.195 4.545 4.350 -0.000 0.000 0.282 257 T C -0.609 174.077 174.700 -0.023 0.000 0.980 257 T CA -0.436 61.682 62.100 0.030 0.000 1.012 257 T CB 1.028 69.906 68.868 0.017 0.000 0.936 257 T HN 0.552 nan 8.240 nan 0.000 0.457 258 C N 5.977 125.227 119.300 -0.084 0.000 2.303 258 C HA 0.672 5.132 4.460 -0.000 0.000 0.326 258 C C -0.628 174.243 174.990 -0.199 0.000 1.285 258 C CA -0.938 57.920 59.018 -0.265 0.000 1.675 258 C CB -1.139 26.444 27.740 -0.261 0.000 2.289 258 C HN 0.742 nan 8.230 nan 0.000 0.512 259 I N 7.061 127.491 120.570 -0.234 0.000 2.359 259 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 259 I C 0.622 176.646 176.117 -0.155 0.000 1.018 259 I CA 0.317 61.530 61.300 -0.144 0.000 1.173 259 I CB 0.965 38.907 38.000 -0.095 0.000 1.326 259 I HN 0.864 nan 8.210 nan 0.000 0.462 260 S N 4.145 119.780 115.700 -0.108 0.000 2.747 260 S HA 0.529 4.999 4.470 -0.000 0.000 0.300 260 S C 0.221 174.817 174.600 -0.007 0.000 1.121 260 S CA -0.590 57.571 58.200 -0.065 0.000 0.995 260 S CB 1.369 64.541 63.200 -0.046 0.000 1.113 260 S HN 0.633 nan 8.310 nan 0.000 0.547 261 N N -0.596 118.139 118.700 0.058 0.000 2.740 261 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 261 N C -1.095 174.461 175.510 0.076 0.000 1.062 261 N CA 0.738 53.873 53.050 0.142 0.000 0.704 261 N CB -1.594 36.950 38.487 0.095 0.000 0.968 261 N HN 0.661 nan 8.380 nan 0.000 0.547 262 I N 1.338 121.975 120.570 0.113 0.000 2.347 262 I HA 0.221 4.391 4.170 -0.000 0.000 0.294 262 I C 0.815 177.036 176.117 0.174 0.000 1.090 262 I CA -0.084 61.247 61.300 0.052 0.000 1.314 262 I CB -0.136 37.885 38.000 0.036 0.000 1.423 262 I HN 0.372 nan 8.210 nan 0.000 0.503 263 H N 2.308 121.381 119.070 0.004 0.000 2.888 263 H HA 0.264 4.820 4.556 0.000 0.000 0.267 263 H C -0.042 175.289 175.328 0.006 0.000 1.482 263 H CA -0.833 55.220 56.048 0.008 0.000 1.165 263 H CB 0.427 30.194 29.762 0.009 0.000 1.866 263 H HN 0.127 nan 8.280 nan 0.000 0.599 264 Q N 0.082 119.949 119.800 0.112 0.000 2.230 264 Q HA 0.159 4.499 4.340 -0.000 0.000 0.202 264 Q C 1.932 177.930 176.000 -0.005 0.000 0.963 264 Q CA 1.957 57.781 55.803 0.035 0.000 0.866 264 Q CB -0.331 28.446 28.738 0.064 0.000 0.931 264 Q HN 0.823 nan 8.270 nan 0.000 0.452 265 G N -1.336 107.509 108.800 0.074 0.000 2.777 265 G HA2 0.225 4.185 3.960 -0.000 0.000 0.211 265 G HA3 0.225 4.185 3.960 -0.000 0.000 0.211 265 G C 0.653 175.397 174.900 -0.259 0.000 1.149 265 G CA 0.426 45.544 45.100 0.031 0.000 0.785 265 G HN 0.441 nan 8.290 nan 0.000 0.536 266 G N -0.279 108.048 108.800 -0.788 0.000 3.341 266 G HA2 0.409 4.369 3.960 -0.000 0.000 0.177 266 G HA3 0.409 4.369 3.960 -0.000 0.000 0.177 266 G C -0.428 174.280 174.900 -0.319 0.000 1.236 266 G CA -0.129 44.607 45.100 -0.607 0.000 0.888 266 G HN 0.067 nan 8.290 nan 0.000 0.644 267 T N 3.273 117.680 114.554 -0.245 0.000 2.752 267 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 267 T C -2.451 172.180 174.700 -0.115 0.000 0.923 267 T CA -0.515 61.505 62.100 -0.133 0.000 1.112 267 T CB 1.295 70.111 68.868 -0.088 0.000 0.884 267 T HN 0.068 nan 8.240 nan 0.000 0.525 268 P HA 0.116 nan 4.420 nan 0.000 0.264 268 P C -1.867 175.414 177.300 -0.030 0.000 1.193 268 P CA -1.372 61.699 63.100 -0.048 0.000 0.763 268 P CB 0.217 31.896 31.700 -0.035 0.000 0.810 269 P HA -0.193 nan 4.420 nan 0.000 0.216 269 P C 1.481 178.771 177.300 -0.017 0.000 1.154 269 P CA 1.166 64.262 63.100 -0.006 0.000 0.865 269 P CB -0.096 31.611 31.700 0.012 0.000 0.789 270 V N -0.246 119.658 119.914 -0.016 0.000 2.295 270 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 270 V C 2.476 178.557 176.094 -0.022 0.000 1.049 270 V CA 1.953 64.241 62.300 -0.020 0.000 1.024 270 V CB -0.988 30.826 31.823 -0.015 0.000 0.648 270 V HN 0.191 nan 8.190 nan 0.000 0.447 271 E N -0.230 119.957 120.200 -0.022 0.000 2.150 271 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 271 E C 2.177 178.762 176.600 -0.026 0.000 0.985 271 E CA 1.097 57.483 56.400 -0.024 0.000 0.814 271 E CB -0.161 29.523 29.700 -0.027 0.000 0.752 271 E HN 0.583 nan 8.360 nan 0.000 0.466 272 A N 0.852 123.655 122.820 -0.028 0.000 2.014 272 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 272 A C 2.297 179.866 177.584 -0.025 0.000 1.163 272 A CA 1.279 53.299 52.037 -0.028 0.000 0.652 272 A CB -0.451 18.532 19.000 -0.028 0.000 0.808 272 A HN 0.371 nan 8.150 nan 0.000 0.449 273 A N 0.008 122.813 122.820 -0.025 0.000 1.933 273 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 273 A C 2.408 179.980 177.584 -0.022 0.000 1.175 273 A CA 1.923 53.944 52.037 -0.027 0.000 0.628 273 A CB -0.809 18.171 19.000 -0.033 0.000 0.814 273 A HN 1.006 nan 8.150 nan 0.000 0.444 274 A N -0.766 122.042 122.820 -0.020 0.000 2.016 274 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 274 A C 2.114 179.689 177.584 -0.015 0.000 1.162 274 A CA 1.364 53.392 52.037 -0.016 0.000 0.662 274 A CB -0.552 18.439 19.000 -0.015 0.000 0.812 274 A HN 0.333 nan 8.150 nan 0.000 0.450 275 V N 0.174 120.078 119.914 -0.018 0.000 2.379 275 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 275 V C 2.349 178.434 176.094 -0.015 0.000 1.044 275 V CA 1.918 64.207 62.300 -0.018 0.000 1.036 275 V CB -0.651 31.158 31.823 -0.023 0.000 0.664 275 V HN 0.575 nan 8.190 nan 0.000 0.453 276 I N -0.409 120.152 120.570 -0.015 0.000 2.315 276 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 276 I C 2.373 178.489 176.117 -0.002 0.000 1.117 276 I CA 0.932 62.227 61.300 -0.010 0.000 1.404 276 I CB -0.391 37.602 38.000 -0.012 0.000 1.071 276 I HN 0.127 nan 8.210 nan 0.000 0.419 277 V N 0.979 120.890 119.914 -0.004 0.000 2.261 277 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 277 V C 2.243 178.338 176.094 0.003 0.000 1.047 277 V CA 2.484 64.784 62.300 0.000 0.000 1.015 277 V CB -0.622 31.199 31.823 -0.004 0.000 0.642 277 V HN 0.465 nan 8.190 nan 0.000 0.446 278 D N -0.379 120.020 120.400 -0.002 0.000 2.123 278 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 278 D C 1.949 178.249 176.300 -0.000 0.000 0.992 278 D CA 1.317 55.315 54.000 -0.002 0.000 0.833 278 D CB -0.151 40.645 40.800 -0.007 0.000 0.954 278 D HN 0.289 nan 8.370 nan 0.000 0.455 279 L N 0.307 121.530 121.223 0.000 0.000 2.046 279 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 279 L C 2.134 179.014 176.870 0.017 0.000 1.077 279 L CA 2.129 56.971 54.840 0.004 0.000 0.747 279 L CB -0.955 41.105 42.059 0.002 0.000 0.896 279 L HN 0.083 nan 8.230 nan 0.000 0.432 280 A N -0.724 122.110 122.820 0.023 0.000 1.933 280 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 280 A C 2.323 179.931 177.584 0.040 0.000 1.175 280 A CA 1.795 53.856 52.037 0.040 0.000 0.628 280 A CB -0.476 18.546 19.000 0.037 0.000 0.814 280 A HN 0.509 nan 8.150 nan 0.000 0.444 281 K N -0.614 119.800 120.400 0.023 0.000 2.057 281 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 281 K C 2.270 178.874 176.600 0.006 0.000 1.050 281 K CA 1.318 57.615 56.287 0.017 0.000 0.935 281 K CB -0.190 32.316 32.500 0.009 0.000 0.715 281 K HN 0.386 nan 8.250 nan 0.000 0.439 282 R N 0.363 120.862 120.500 -0.002 0.000 2.115 282 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 282 R C 2.304 178.581 176.300 -0.039 0.000 1.111 282 R CA 1.229 57.318 56.100 -0.019 0.000 0.976 282 R CB -0.153 30.136 30.300 -0.017 0.000 0.870 282 R HN 0.185 nan 8.270 nan 0.000 0.445 283 M N -0.050 119.539 119.600 -0.019 0.000 2.229 283 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 283 M C 1.752 177.992 176.300 -0.100 0.000 1.063 283 M CA 1.082 56.356 55.300 -0.042 0.000 1.114 283 M CB 0.009 32.650 32.600 0.068 0.000 1.387 283 M HN 0.081 nan 8.290 nan 0.000 0.420 284 L N 0.227 121.458 121.223 0.014 0.000 2.109 284 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 284 L C 2.107 178.954 176.870 -0.038 0.000 1.086 284 L CA 1.879 56.751 54.840 0.054 0.000 0.760 284 L CB -1.141 40.974 42.059 0.092 0.000 0.910 284 L HN 0.338 nan 8.230 nan 0.000 0.437 285 E N -0.881 119.290 120.200 -0.047 0.000 2.106 285 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 285 E C 1.968 178.514 176.600 -0.090 0.000 0.984 285 E CA 0.875 57.245 56.400 -0.050 0.000 0.806 285 E CB 0.060 29.740 29.700 -0.033 0.000 0.750 285 E HN 0.577 nan 8.360 nan 0.000 0.458 286 Q N 0.014 119.730 119.800 -0.140 0.000 2.402 286 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 286 Q C -0.148 175.693 176.000 -0.266 0.000 0.919 286 Q CA 0.062 55.770 55.803 -0.159 0.000 0.923 286 Q CB 0.392 29.050 28.738 -0.132 0.000 1.048 286 Q HN -0.031 nan 8.270 nan 0.000 0.515 287 K N -0.433 119.677 120.400 -0.483 0.000 3.096 287 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 287 K C -0.921 175.143 176.600 -0.894 0.000 1.043 287 K CA 0.758 56.469 56.287 -0.958 0.000 0.758 287 K CB -1.621 30.662 32.500 -0.362 0.000 1.260 287 K HN 0.342 nan 8.250 nan 0.000 0.481 288 A N -0.481 121.933 122.820 -0.677 0.000 2.612 288 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 288 A C -0.642 176.873 177.584 -0.114 0.000 1.075 288 A CA -0.062 51.821 52.037 -0.256 0.000 0.680 288 A CB 1.627 20.545 19.000 -0.137 0.000 1.279 288 A HN 0.475 nan 8.150 nan 0.000 0.411 289 S N -0.200 115.511 115.700 0.018 0.000 2.588 289 S HA 0.911 5.381 4.470 -0.000 0.000 0.275 289 S C 0.576 175.203 174.600 0.046 0.000 1.130 289 S CA 0.367 58.599 58.200 0.053 0.000 0.855 289 S CB 1.061 64.334 63.200 0.123 0.000 1.116 289 S HN 2.851 nan 8.310 nan 0.000 0.472 290 G N 1.958 110.783 108.800 0.041 0.000 2.536 290 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 290 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 290 G C 0.794 175.708 174.900 0.024 0.000 1.152 290 G CA 0.637 45.760 45.100 0.039 0.000 0.970 290 G HN 1.880 nan 8.290 nan 0.000 0.549 291 I N -0.608 119.977 120.570 0.026 0.000 2.756 291 I HA 0.077 4.247 4.170 -0.000 0.000 0.262 291 I C 1.782 177.905 176.117 0.010 0.000 1.225 291 I CA 2.043 63.353 61.300 0.017 0.000 1.472 291 I CB -0.331 37.681 38.000 0.020 0.000 1.094 291 I HN 0.285 nan 8.210 nan 0.000 0.454 292 N N 1.214 119.920 118.700 0.010 0.000 2.467 292 N HA 0.159 4.899 4.740 -0.000 0.000 0.184 292 N C 0.583 176.083 175.510 -0.016 0.000 1.106 292 N CA 0.573 53.623 53.050 -0.000 0.000 0.892 292 N CB -0.033 38.457 38.487 0.005 0.000 0.969 292 N HN 0.465 nan 8.380 nan 0.000 0.454 293 M N 0.244 119.835 119.600 -0.015 0.000 2.197 293 M HA 0.136 4.616 4.480 -0.000 0.000 0.305 293 M C 0.462 176.750 176.300 -0.020 0.000 1.162 293 M CA 0.019 55.304 55.300 -0.026 0.000 1.099 293 M CB 0.624 33.211 32.600 -0.022 0.000 1.430 293 M HN -0.155 nan 8.290 nan 0.000 0.481 294 T N 0.844 115.384 114.554 -0.024 0.000 2.899 294 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 294 T C -0.102 174.589 174.700 -0.015 0.000 1.004 294 T CA -0.607 61.481 62.100 -0.019 0.000 1.043 294 T CB 0.864 69.719 68.868 -0.022 0.000 1.013 294 T HN 0.652 nan 8.240 nan 0.000 0.518 295 R N 0.000 120.493 120.500 -0.012 0.000 2.786 295 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 295 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 295 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535