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 1m7u_1_A DATA FIRST_RESID 65 DATA SEQUENCE VGPPFELVRD YCPVVESHTG RTLDLRIIPR IDRGFDHIDE EWVGYKRNYF DATA SEQUENCE TLVSTFETAN CDLDTFLKSS FDLLVEDSSV ESRLRVQYFA IKIKAKNDDD DATA SEQUENCE DTEINLVQHT AXXXKGPQFC PSVCPLVPSP LPKHQIIREA SNVRNITKTK DATA SEQUENCE KYDSTFYLHR NHVNYEEYGV DSLLFSYPED SIQKVARYER VQFASSISVX DATA SEQUENCE XXXXXNKHFS LHVILGAVVD PDTFXXXNPG IPYDELALKN GSKGMFVYLQ DATA SEQUENCE EMKTPPLIIR G 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.074 176.094 -0.034 0.000 1.182 65 V CA 0.000 62.306 62.300 0.010 0.000 1.235 65 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 66 G N 5.981 114.755 108.800 -0.043 0.000 2.888 66 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.441 66 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.441 66 G C -2.661 171.562 174.900 -1.128 0.000 1.461 66 G CA -0.543 44.307 45.100 -0.416 0.000 0.897 66 G HN 0.657 nan 8.290 nan 0.000 0.547 67 P HA 0.226 nan 4.420 nan 0.000 0.266 67 P C -1.869 174.874 177.300 -0.928 0.000 1.195 67 P CA -0.457 61.522 63.100 -1.869 0.000 0.768 67 P CB 0.466 31.195 31.700 -1.618 0.000 0.838 68 P HA 0.277 nan 4.420 nan 0.000 0.279 68 P C -1.096 175.969 177.300 -0.392 0.000 1.252 68 P CA -0.064 62.867 63.100 -0.282 0.000 0.811 68 P CB 0.725 32.347 31.700 -0.130 0.000 1.035 69 F N 0.191 120.043 119.950 -0.163 0.000 2.523 69 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 69 F C 0.949 176.689 175.800 -0.101 0.000 1.061 69 F CA -0.240 57.673 58.000 -0.145 0.000 0.967 69 F CB 1.777 40.706 39.000 -0.118 0.000 1.218 69 F HN 0.378 nan 8.300 nan 0.000 0.480 70 E N 1.036 121.278 120.200 0.070 0.000 2.367 70 E HA 0.536 4.886 4.350 -0.000 0.000 0.273 70 E C -1.729 174.891 176.600 0.033 0.000 0.903 70 E CA -1.276 55.141 56.400 0.028 0.000 0.764 70 E CB 2.400 32.087 29.700 -0.023 0.000 1.252 70 E HN 0.458 nan 8.360 nan 0.000 0.446 71 L N 2.717 123.956 121.223 0.026 0.000 2.455 71 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 71 L C 0.093 176.968 176.870 0.009 0.000 1.174 71 L CA 0.355 55.210 54.840 0.025 0.000 0.869 71 L CB 1.244 43.313 42.059 0.017 0.000 1.130 71 L HN 0.727 nan 8.230 nan 0.000 0.474 72 V N 4.828 124.754 119.914 0.021 0.000 2.403 72 V HA 0.288 4.408 4.120 -0.000 0.000 0.239 72 V C 0.943 177.019 176.094 -0.031 0.000 1.041 72 V CA 0.623 62.931 62.300 0.013 0.000 1.051 72 V CB -0.165 31.698 31.823 0.067 0.000 0.704 72 V HN 0.833 nan 8.190 nan 0.000 0.472 73 R N -0.693 119.775 120.500 -0.054 0.000 2.664 73 R HA 0.342 4.682 4.340 -0.000 0.000 0.266 73 R C -1.835 174.333 176.300 -0.220 0.000 1.046 73 R CA -0.677 55.281 56.100 -0.236 0.000 0.885 73 R CB 1.863 31.832 30.300 -0.553 0.000 1.254 73 R HN 0.138 nan 8.270 nan 0.000 0.465 74 D N 1.321 121.585 120.400 -0.226 0.000 2.303 74 D HA 0.216 4.856 4.640 -0.000 0.000 0.236 74 D C -0.248 175.955 176.300 -0.162 0.000 1.068 74 D CA 0.027 53.986 54.000 -0.067 0.000 0.830 74 D CB 1.182 41.973 40.800 -0.015 0.000 1.109 74 D HN 0.329 nan 8.370 nan 0.000 0.496 75 Y N 0.637 120.972 120.300 0.058 0.000 2.926 75 Y HA 0.085 4.635 4.550 0.000 0.000 0.207 75 Y C 1.454 177.378 175.900 0.041 0.000 0.927 75 Y CA -0.120 58.021 58.100 0.068 0.000 1.055 75 Y CB -0.359 38.176 38.460 0.125 0.000 1.056 75 Y HN 0.289 nan 8.280 nan 0.000 0.462 76 C N 3.815 123.260 119.300 0.242 0.000 2.629 76 C HA 0.319 4.779 4.460 -0.000 0.000 0.410 76 C C -2.188 172.845 174.990 0.071 0.000 1.339 76 C CA -1.747 57.331 59.018 0.101 0.000 1.810 76 C CB -0.845 26.916 27.740 0.035 0.000 2.549 76 C HN 0.240 nan 8.230 nan 0.000 0.589 77 P HA 0.266 nan 4.420 nan 0.000 0.275 77 P C -1.080 176.258 177.300 0.064 0.000 1.227 77 P CA -0.014 63.122 63.100 0.059 0.000 0.781 77 P CB 0.595 32.322 31.700 0.046 0.000 0.906 78 V N 4.202 124.180 119.914 0.108 0.000 2.459 78 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 78 V C 0.042 176.258 176.094 0.203 0.000 1.029 78 V CA -0.551 61.845 62.300 0.161 0.000 0.874 78 V CB 2.136 34.107 31.823 0.247 0.000 0.985 78 V HN 0.250 nan 8.190 nan 0.000 0.438 79 V N 3.147 123.183 119.914 0.204 0.000 2.735 79 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 79 V C -0.071 176.133 176.094 0.183 0.000 1.061 79 V CA -0.650 61.756 62.300 0.176 0.000 0.913 79 V CB 2.207 34.076 31.823 0.077 0.000 1.005 79 V HN 0.913 nan 8.190 nan 0.000 0.428 80 E N 2.732 123.001 120.200 0.115 0.000 2.292 80 E HA 0.033 4.383 4.350 -0.000 0.000 0.265 80 E C 1.358 177.828 176.600 -0.216 0.000 1.093 80 E CA 0.620 56.896 56.400 -0.206 0.000 0.922 80 E CB 1.215 30.839 29.700 -0.128 0.000 1.001 80 E HN 0.882 nan 8.360 nan 0.000 0.444 81 S N 4.238 119.731 115.700 -0.346 0.000 2.407 81 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 81 S C 1.374 175.802 174.600 -0.287 0.000 1.036 81 S CA 1.816 59.826 58.200 -0.316 0.000 1.013 81 S CB -0.486 62.469 63.200 -0.408 0.000 0.820 81 S HN 0.725 nan 8.310 nan 0.000 0.476 82 H N 1.293 120.290 119.070 -0.122 0.000 2.355 82 H HA 0.070 4.626 4.556 -0.000 0.000 0.303 82 H C 2.812 178.108 175.328 -0.054 0.000 1.061 82 H CA 1.571 57.570 56.048 -0.082 0.000 1.368 82 H CB -0.200 29.508 29.762 -0.091 0.000 1.412 82 H HN 0.707 nan 8.280 nan 0.000 0.523 83 T N -3.575 111.016 114.554 0.063 0.000 3.051 83 T HA 0.219 4.569 4.350 -0.000 0.000 0.255 83 T C 1.900 176.615 174.700 0.024 0.000 1.085 83 T CA 0.518 62.642 62.100 0.039 0.000 1.109 83 T CB 0.249 69.139 68.868 0.037 0.000 0.921 83 T HN 0.542 nan 8.240 nan 0.000 0.488 84 G N 1.623 110.429 108.800 0.010 0.000 2.159 84 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 84 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 84 G C 0.194 175.116 174.900 0.036 0.000 0.977 84 G CA -0.151 44.958 45.100 0.015 0.000 0.652 84 G HN 0.619 nan 8.290 nan 0.000 0.531 85 R N 0.820 121.349 120.500 0.048 0.000 2.490 85 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 85 R C 0.444 176.805 176.300 0.102 0.000 1.077 85 R CA 0.000 56.141 56.100 0.068 0.000 1.065 85 R CB 0.436 30.779 30.300 0.071 0.000 1.003 85 R HN 0.193 nan 8.270 nan 0.000 0.470 86 T N 3.139 117.750 114.554 0.095 0.000 2.926 86 T HA 0.095 4.445 4.350 -0.000 0.000 0.307 86 T C 0.310 175.099 174.700 0.149 0.000 1.059 86 T CA -0.079 62.090 62.100 0.115 0.000 1.122 86 T CB 0.461 69.379 68.868 0.084 0.000 0.972 86 T HN 0.249 nan 8.240 nan 0.000 0.545 87 L N 3.213 124.547 121.223 0.186 0.000 2.275 87 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 87 L C -0.096 176.849 176.870 0.124 0.000 1.046 87 L CA -0.698 54.257 54.840 0.191 0.000 0.805 87 L CB 0.936 43.132 42.059 0.228 0.000 1.193 87 L HN 0.574 nan 8.230 nan 0.000 0.426 88 D N 6.085 126.542 120.400 0.094 0.000 2.339 88 D HA 0.292 4.932 4.640 -0.000 0.000 0.256 88 D C -0.426 175.914 176.300 0.067 0.000 1.214 88 D CA 0.226 54.267 54.000 0.068 0.000 0.877 88 D CB 1.269 42.096 40.800 0.046 0.000 1.111 88 D HN 0.364 nan 8.370 nan 0.000 0.478 89 L N 2.283 123.556 121.223 0.082 0.000 2.341 89 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 89 L C 0.608 177.539 176.870 0.100 0.000 1.005 89 L CA -0.724 54.184 54.840 0.113 0.000 0.818 89 L CB 1.669 43.797 42.059 0.115 0.000 1.259 89 L HN 0.266 nan 8.230 nan 0.000 0.418 90 R N 3.836 124.410 120.500 0.123 0.000 2.502 90 R HA 0.636 4.976 4.340 -0.000 0.000 0.298 90 R C -1.049 175.314 176.300 0.105 0.000 1.018 90 R CA -0.433 55.715 56.100 0.081 0.000 0.899 90 R CB 0.970 31.290 30.300 0.032 0.000 1.181 90 R HN 0.640 nan 8.270 nan 0.000 0.444 91 I N 3.133 123.750 120.570 0.079 0.000 2.471 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 91 I C 0.028 176.141 176.117 -0.006 0.000 1.079 91 I CA -0.275 61.060 61.300 0.059 0.000 1.398 91 I CB 1.194 39.209 38.000 0.024 0.000 1.403 91 I HN 0.580 nan 8.210 nan 0.000 0.530 92 I N 9.287 129.844 120.570 -0.021 0.000 2.460 92 I HA 0.301 4.471 4.170 -0.000 0.000 0.277 92 I C -2.395 173.641 176.117 -0.134 0.000 1.057 92 I CA -1.691 59.568 61.300 -0.069 0.000 1.179 92 I CB 0.763 38.731 38.000 -0.053 0.000 1.329 92 I HN 0.290 nan 8.210 nan 0.000 0.478 93 P HA 0.624 nan 4.420 nan 0.000 0.287 93 P C -1.007 176.081 177.300 -0.353 0.000 1.296 93 P CA -1.056 61.734 63.100 -0.517 0.000 0.811 93 P CB 1.190 32.081 31.700 -1.348 0.000 1.211 94 R N 0.031 120.371 120.500 -0.266 0.000 3.737 94 R HA 0.319 4.659 4.340 -0.000 0.000 0.240 94 R C -1.726 174.671 176.300 0.162 0.000 1.044 94 R CA -0.404 55.721 56.100 0.042 0.000 1.164 94 R CB 0.492 30.827 30.300 0.058 0.000 1.244 94 R HN 0.360 nan 8.270 nan 0.000 0.537 95 I N 4.059 124.772 120.570 0.240 0.000 2.304 95 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 95 I C 0.030 176.280 176.117 0.222 0.000 1.018 95 I CA -0.216 61.233 61.300 0.249 0.000 1.260 95 I CB 1.630 39.717 38.000 0.144 0.000 1.390 95 I HN 0.625 nan 8.210 nan 0.000 0.475 96 D N 5.066 125.640 120.400 0.290 0.000 2.349 96 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 96 D C 0.311 176.837 176.300 0.376 0.000 1.063 96 D CA 0.374 54.589 54.000 0.357 0.000 0.847 96 D CB 0.331 41.378 40.800 0.413 0.000 0.933 96 D HN 0.391 nan 8.370 nan 0.000 0.513 97 R N -1.556 119.155 120.500 0.352 0.000 2.858 97 R HA 0.442 4.782 4.340 -0.000 0.000 0.252 97 R C -0.386 176.149 176.300 0.393 0.000 1.063 97 R CA 0.119 56.424 56.100 0.341 0.000 0.955 97 R CB 0.585 31.059 30.300 0.291 0.000 1.259 97 R HN 0.037 nan 8.270 nan 0.000 0.477 98 G N 1.717 110.708 108.800 0.319 0.000 2.480 98 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.193 98 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.193 98 G C -0.929 173.877 174.900 -0.157 0.000 1.004 98 G CA -0.038 45.150 45.100 0.146 0.000 0.696 98 G HN 0.319 nan 8.290 nan 0.000 0.478 99 F N 1.682 121.795 119.950 0.272 0.000 2.576 99 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 99 F C -0.634 175.422 175.800 0.427 0.000 1.078 99 F CA -1.192 56.992 58.000 0.307 0.000 0.921 99 F CB 1.879 41.041 39.000 0.269 0.000 1.232 99 F HN -0.170 nan 8.300 nan 0.000 0.459 100 D N -0.092 120.608 120.400 0.501 0.000 2.185 100 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 100 D C -0.860 175.490 176.300 0.082 0.000 1.027 100 D CA -0.273 53.920 54.000 0.321 0.000 0.861 100 D CB 1.500 42.456 40.800 0.260 0.000 1.202 100 D HN 0.435 nan 8.370 nan 0.000 0.453 101 H N 2.515 121.377 119.070 -0.346 0.000 2.908 101 H HA 0.334 4.890 4.556 -0.000 0.000 0.269 101 H C -0.536 174.542 175.328 -0.417 0.000 1.303 101 H CA -0.336 55.194 56.048 -0.864 0.000 1.341 101 H CB -0.498 28.605 29.762 -1.098 0.000 1.519 101 H HN 0.281 nan 8.280 nan 0.000 0.505 102 I N 3.162 123.690 120.570 -0.070 0.000 2.330 102 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 102 I C 0.407 176.490 176.117 -0.056 0.000 1.025 102 I CA -0.050 61.218 61.300 -0.053 0.000 1.197 102 I CB 0.570 38.561 38.000 -0.014 0.000 1.358 102 I HN 0.761 nan 8.210 nan 0.000 0.467 103 D N 4.344 124.679 120.400 -0.108 0.000 3.478 103 D HA 0.012 4.652 4.640 -0.000 0.000 0.219 103 D C 0.873 177.142 176.300 -0.053 0.000 1.143 103 D CA 1.421 55.362 54.000 -0.098 0.000 1.047 103 D CB -1.291 39.472 40.800 -0.062 0.000 0.820 103 D HN 1.177 nan 8.370 nan 0.000 0.393 104 E N -3.017 117.159 120.200 -0.040 0.000 2.805 104 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 104 E C 0.628 177.252 176.600 0.039 0.000 1.092 104 E CA 2.893 59.334 56.400 0.067 0.000 0.781 104 E CB -2.578 27.129 29.700 0.012 0.000 1.379 104 E HN 2.756 nan 8.360 nan 0.000 0.433 105 E N -2.145 118.031 120.200 -0.039 0.000 2.392 105 E HA 0.626 4.976 4.350 -0.000 0.000 0.279 105 E C -0.994 175.394 176.600 -0.355 0.000 0.964 105 E CA -0.463 55.855 56.400 -0.137 0.000 0.777 105 E CB 0.669 30.351 29.700 -0.031 0.000 1.249 105 E HN 0.942 nan 8.360 nan 0.000 0.449 106 W N 0.766 121.996 121.300 -0.117 0.000 2.391 106 W HA 0.584 5.244 4.660 -0.000 0.000 0.311 106 W C -0.348 176.180 176.519 0.015 0.000 1.087 106 W CA -0.568 56.720 57.345 -0.095 0.000 1.209 106 W CB 1.963 31.289 29.460 -0.225 0.000 1.273 106 W HN 0.498 nan 8.180 nan 0.000 0.482 107 V N 3.791 123.863 119.914 0.263 0.000 2.448 107 V HA 0.832 4.952 4.120 -0.000 0.000 0.295 107 V C 0.363 176.359 176.094 -0.164 0.000 1.025 107 V CA -0.729 61.588 62.300 0.029 0.000 0.859 107 V CB 1.069 32.847 31.823 -0.074 0.000 0.988 107 V HN 0.673 nan 8.190 nan 0.000 0.431 108 G N 2.982 111.524 108.800 -0.430 0.000 2.600 108 G HA2 0.737 4.697 3.960 -0.000 0.000 0.303 108 G HA3 0.737 4.697 3.960 -0.000 0.000 0.303 108 G C -1.954 172.313 174.900 -1.054 0.000 1.253 108 G CA -0.542 44.097 45.100 -0.768 0.000 0.974 108 G HN 0.499 nan 8.290 nan 0.000 0.483 109 Y N -0.362 119.880 120.300 -0.096 0.000 2.346 109 Y HA 0.494 5.044 4.550 -0.000 0.000 0.332 109 Y C 1.399 177.313 175.900 0.022 0.000 0.985 109 Y CA -0.519 57.557 58.100 -0.040 0.000 1.112 109 Y CB 1.485 39.919 38.460 -0.044 0.000 1.170 109 Y HN 0.734 nan 8.280 nan 0.000 0.447 110 K N 1.729 122.208 120.400 0.132 0.000 2.127 110 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 110 K C 1.694 178.389 176.600 0.160 0.000 1.050 110 K CA 2.452 58.840 56.287 0.169 0.000 0.929 110 K CB -1.188 31.379 32.500 0.111 0.000 0.715 110 K HN 0.821 nan 8.250 nan 0.000 0.457 111 R N 1.367 121.930 120.500 0.104 0.000 2.752 111 R HA 0.341 4.681 4.340 -0.000 0.000 0.279 111 R C -0.041 176.228 176.300 -0.053 0.000 1.212 111 R CA 0.289 56.398 56.100 0.016 0.000 1.169 111 R CB -1.180 29.111 30.300 -0.014 0.000 1.286 111 R HN 0.754 nan 8.270 nan 0.000 0.564 112 N N -0.464 118.253 118.700 0.029 0.000 2.295 112 N HA 0.440 5.180 4.740 -0.000 0.000 0.293 112 N C -1.359 174.218 175.510 0.112 0.000 1.040 112 N CA -0.643 52.402 53.050 -0.008 0.000 0.840 112 N CB 1.147 39.703 38.487 0.115 0.000 1.468 112 N HN 0.227 nan 8.380 nan 0.000 0.478 113 Y N 1.224 121.587 120.300 0.105 0.000 2.330 113 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 113 Y C 0.279 176.265 175.900 0.143 0.000 1.278 113 Y CA -0.665 57.473 58.100 0.062 0.000 1.453 113 Y CB 0.237 38.703 38.460 0.010 0.000 1.342 113 Y HN 0.473 nan 8.280 nan 0.000 0.590 114 F N -2.379 117.699 119.950 0.214 0.000 2.613 114 F HA 0.772 5.299 4.527 0.000 0.000 0.310 114 F C -1.107 174.791 175.800 0.163 0.000 1.085 114 F CA -1.209 56.893 58.000 0.170 0.000 0.945 114 F CB 1.277 40.380 39.000 0.172 0.000 1.298 114 F HN 0.235 nan 8.300 nan 0.000 0.455 115 T N 4.158 118.944 114.554 0.387 0.000 2.792 115 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 115 T C -1.607 173.332 174.700 0.398 0.000 0.990 115 T CA -0.392 61.857 62.100 0.249 0.000 0.960 115 T CB 1.416 70.404 68.868 0.200 0.000 0.939 115 T HN 0.744 nan 8.240 nan 0.000 0.439 116 L N 4.888 126.319 121.223 0.346 0.000 2.372 116 L HA 0.819 5.159 4.340 -0.000 0.000 0.274 116 L C -0.947 176.100 176.870 0.295 0.000 0.988 116 L CA -0.878 54.180 54.840 0.363 0.000 0.833 116 L CB 1.320 43.641 42.059 0.436 0.000 1.236 116 L HN 0.506 nan 8.230 nan 0.000 0.410 117 V N 4.602 124.636 119.914 0.200 0.000 2.815 117 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 117 V C -0.596 175.542 176.094 0.073 0.000 1.064 117 V CA 0.243 62.629 62.300 0.143 0.000 0.952 117 V CB 2.223 34.117 31.823 0.119 0.000 1.020 117 V HN 1.056 nan 8.190 nan 0.000 0.439 118 S N 2.925 118.662 115.700 0.061 0.000 2.595 118 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 118 S C -0.896 173.722 174.600 0.031 0.000 1.145 118 S CA 0.277 58.485 58.200 0.014 0.000 0.825 118 S CB 1.874 65.075 63.200 0.002 0.000 1.107 118 S HN 1.339 nan 8.310 nan 0.000 0.461 119 T N 1.192 115.760 114.554 0.023 0.000 2.731 119 T HA 0.792 5.142 4.350 -0.000 0.000 0.300 119 T C -1.962 172.807 174.700 0.116 0.000 1.283 119 T CA -0.467 61.658 62.100 0.043 0.000 1.005 119 T CB 0.973 69.798 68.868 -0.072 0.000 1.420 119 T HN 1.150 nan 8.240 nan 0.000 0.503 120 F N 0.153 120.039 119.950 -0.107 0.000 2.613 120 F HA 0.947 5.474 4.527 -0.000 0.000 0.314 120 F C -0.798 174.894 175.800 -0.181 0.000 1.075 120 F CA -0.872 57.057 58.000 -0.119 0.000 0.945 120 F CB 1.601 40.547 39.000 -0.090 0.000 1.310 120 F HN 0.382 nan 8.300 nan 0.000 0.467 121 E N 0.717 120.772 120.200 -0.241 0.000 2.359 121 E HA 0.403 4.753 4.350 -0.000 0.000 0.266 121 E C -1.310 175.144 176.600 -0.245 0.000 0.920 121 E CA -0.725 55.440 56.400 -0.392 0.000 0.788 121 E CB 2.385 31.952 29.700 -0.223 0.000 1.279 121 E HN 0.752 nan 8.360 nan 0.000 0.438 122 T N -1.145 113.233 114.554 -0.293 0.000 2.963 122 T HA 0.528 4.878 4.350 -0.000 0.000 0.343 122 T C 0.926 175.572 174.700 -0.089 0.000 1.146 122 T CA -0.263 61.746 62.100 -0.152 0.000 1.016 122 T CB 1.222 69.974 68.868 -0.194 0.000 1.046 122 T HN 0.391 nan 8.240 nan 0.000 0.496 123 A N 3.735 126.530 122.820 -0.041 0.000 1.892 123 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 123 A C 1.982 179.562 177.584 -0.007 0.000 1.188 123 A CA 1.684 53.707 52.037 -0.024 0.000 0.631 123 A CB -0.601 18.397 19.000 -0.004 0.000 0.822 123 A HN 0.885 nan 8.150 nan 0.000 0.447 124 N N -1.085 117.626 118.700 0.019 0.000 2.455 124 N HA 0.209 4.949 4.740 -0.000 0.000 0.258 124 N C -0.505 175.041 175.510 0.060 0.000 1.158 124 N CA 0.363 53.437 53.050 0.039 0.000 0.893 124 N CB -0.291 38.230 38.487 0.057 0.000 1.173 124 N HN 0.464 nan 8.380 nan 0.000 0.503 125 C N 1.139 120.463 119.300 0.040 0.000 3.218 125 C HA 0.332 4.792 4.460 -0.000 0.000 0.420 125 C C -1.368 173.634 174.990 0.021 0.000 0.987 125 C CA -0.870 58.192 59.018 0.073 0.000 1.196 125 C CB 0.469 28.306 27.740 0.162 0.000 1.576 125 C HN 0.622 nan 8.230 nan 0.000 0.594 126 D N 3.529 123.950 120.400 0.034 0.000 2.451 126 D HA 0.253 4.893 4.640 -0.000 0.000 0.259 126 D C 1.220 177.532 176.300 0.021 0.000 1.201 126 D CA -0.767 53.229 54.000 -0.007 0.000 1.028 126 D CB 0.447 41.245 40.800 -0.003 0.000 1.095 126 D HN 0.558 nan 8.370 nan 0.000 0.539 127 L N -0.587 120.622 121.223 -0.023 0.000 1.970 127 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 127 L C 1.850 178.797 176.870 0.130 0.000 1.071 127 L CA 2.181 57.027 54.840 0.009 0.000 0.751 127 L CB -0.381 41.651 42.059 -0.045 0.000 0.889 127 L HN 0.556 nan 8.230 nan 0.000 0.432 128 D N -1.135 119.317 120.400 0.087 0.000 2.116 128 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 128 D C 1.908 178.276 176.300 0.114 0.000 0.998 128 D CA 2.056 56.112 54.000 0.094 0.000 0.836 128 D CB 0.088 40.910 40.800 0.037 0.000 0.951 128 D HN 0.270 nan 8.370 nan 0.000 0.449 129 T N -0.682 113.943 114.554 0.119 0.000 2.746 129 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 129 T C 1.596 176.450 174.700 0.257 0.000 1.039 129 T CA 1.112 63.298 62.100 0.144 0.000 1.142 129 T CB -0.616 68.338 68.868 0.142 0.000 0.866 129 T HN 0.243 nan 8.240 nan 0.000 0.444 130 F N 1.629 121.667 119.950 0.147 0.000 2.126 130 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 130 F C 1.837 177.796 175.800 0.265 0.000 1.096 130 F CA 1.220 59.343 58.000 0.205 0.000 1.255 130 F CB -0.337 38.651 39.000 -0.020 0.000 0.997 130 F HN 0.074 nan 8.300 nan 0.000 0.479 131 L N -0.370 120.993 121.223 0.233 0.000 2.179 131 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 131 L C 2.394 179.393 176.870 0.214 0.000 1.096 131 L CA 0.751 55.691 54.840 0.166 0.000 0.779 131 L CB -0.639 41.567 42.059 0.245 0.000 0.922 131 L HN -0.006 nan 8.230 nan 0.000 0.443 132 K N 0.071 120.574 120.400 0.171 0.000 2.076 132 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 132 K C 1.306 177.947 176.600 0.068 0.000 1.051 132 K CA 0.385 56.715 56.287 0.071 0.000 0.949 132 K CB -0.061 32.376 32.500 -0.105 0.000 0.726 132 K HN 0.198 nan 8.250 nan 0.000 0.443 133 S N 0.710 116.442 115.700 0.053 0.000 2.625 133 S HA 0.165 4.635 4.470 -0.000 0.000 0.258 133 S C 0.421 174.934 174.600 -0.145 0.000 1.256 133 S CA -0.450 57.719 58.200 -0.052 0.000 0.983 133 S CB 0.887 63.953 63.200 -0.223 0.000 1.032 133 S HN 0.046 nan 8.310 nan 0.000 0.572 134 S N -0.416 114.998 115.700 -0.477 0.000 2.599 134 S HA 0.790 5.260 4.470 -0.000 0.000 0.287 134 S C -1.565 172.522 174.600 -0.855 0.000 1.105 134 S CA -0.540 57.411 58.200 -0.416 0.000 0.899 134 S CB 0.695 63.691 63.200 -0.340 0.000 1.100 134 S HN 0.451 nan 8.310 nan 0.000 0.482 135 F N 0.880 120.812 119.950 -0.029 0.000 2.591 135 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 135 F C -0.215 175.562 175.800 -0.038 0.000 1.098 135 F CA -0.829 57.181 58.000 0.017 0.000 0.937 135 F CB 1.779 40.892 39.000 0.187 0.000 1.250 135 F HN 0.346 nan 8.300 nan 0.000 0.447 136 D N 1.685 122.147 120.400 0.104 0.000 2.350 136 D HA 0.508 5.148 4.640 -0.000 0.000 0.238 136 D C -1.247 175.063 176.300 0.016 0.000 0.989 136 D CA -0.432 53.574 54.000 0.010 0.000 0.921 136 D CB 2.833 43.611 40.800 -0.036 0.000 1.297 136 D HN 0.202 nan 8.370 nan 0.000 0.490 137 L N 1.187 122.377 121.223 -0.055 0.000 2.287 137 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 137 L C -0.276 176.554 176.870 -0.067 0.000 1.022 137 L CA -0.363 54.435 54.840 -0.068 0.000 0.814 137 L CB 1.055 43.029 42.059 -0.142 0.000 1.217 137 L HN 0.225 nan 8.230 nan 0.000 0.420 138 L N 5.483 126.687 121.223 -0.032 0.000 2.485 138 L HA 0.187 4.527 4.340 -0.000 0.000 0.279 138 L C -0.376 176.465 176.870 -0.048 0.000 1.124 138 L CA -0.314 54.506 54.840 -0.033 0.000 0.888 138 L CB 0.343 42.399 42.059 -0.006 0.000 1.217 138 L HN 0.276 nan 8.230 nan 0.000 0.464 139 V N 2.909 122.778 119.914 -0.075 0.000 2.270 139 V HA 0.252 4.372 4.120 -0.000 0.000 0.263 139 V C 0.623 176.680 176.094 -0.062 0.000 1.066 139 V CA -0.307 61.942 62.300 -0.086 0.000 0.857 139 V CB 0.708 32.445 31.823 -0.144 0.000 1.099 139 V HN 0.809 nan 8.190 nan 0.000 0.476 140 E N 1.741 121.918 120.200 -0.038 0.000 2.173 140 E HA 0.512 4.862 4.350 -0.000 0.000 0.249 140 E C 0.590 177.179 176.600 -0.019 0.000 0.923 140 E CA 0.190 56.575 56.400 -0.026 0.000 0.754 140 E CB 0.635 30.326 29.700 -0.015 0.000 1.177 140 E HN 0.804 nan 8.360 nan 0.000 0.430 141 D N 0.698 121.085 120.400 -0.023 0.000 2.077 141 D HA 0.114 4.754 4.640 -0.000 0.000 0.197 141 D C 1.969 178.266 176.300 -0.006 0.000 0.983 141 D CA 2.751 56.743 54.000 -0.014 0.000 0.841 141 D CB -0.233 40.557 40.800 -0.018 0.000 0.992 141 D HN 0.897 nan 8.370 nan 0.000 0.450 142 S N -2.672 113.023 115.700 -0.007 0.000 3.171 142 S HA 0.567 5.037 4.470 -0.000 0.000 0.258 142 S C 2.059 176.656 174.600 -0.005 0.000 1.083 142 S CA 1.520 59.717 58.200 -0.004 0.000 0.801 142 S CB -0.009 63.190 63.200 -0.002 0.000 0.831 142 S HN 0.910 nan 8.310 nan 0.000 0.462 143 S N 0.296 115.992 115.700 -0.007 0.000 3.429 143 S HA 0.659 5.129 4.470 -0.000 0.000 0.237 143 S C 0.582 175.176 174.600 -0.010 0.000 1.037 143 S CA 0.545 58.742 58.200 -0.007 0.000 0.806 143 S CB -0.324 62.873 63.200 -0.005 0.000 0.882 143 S HN 0.378 nan 8.310 nan 0.000 0.556 144 V N 3.043 122.950 119.914 -0.012 0.000 2.655 144 V HA 0.521 4.641 4.120 -0.000 0.000 0.300 144 V C 0.533 176.614 176.094 -0.023 0.000 1.044 144 V CA 0.362 62.653 62.300 -0.016 0.000 1.095 144 V CB 0.630 32.442 31.823 -0.017 0.000 0.952 144 V HN 0.639 nan 8.190 nan 0.000 0.485 145 E N 3.406 123.593 120.200 -0.023 0.000 2.103 145 E HA 0.521 4.871 4.350 -0.000 0.000 0.254 145 E C 0.168 176.745 176.600 -0.039 0.000 0.940 145 E CA 0.047 56.430 56.400 -0.029 0.000 0.771 145 E CB 1.373 31.060 29.700 -0.020 0.000 1.153 145 E HN 0.738 nan 8.360 nan 0.000 0.428 146 S N 2.019 117.685 115.700 -0.057 0.000 2.632 146 S HA 0.720 5.190 4.470 -0.000 0.000 0.267 146 S C 0.077 174.625 174.600 -0.086 0.000 1.193 146 S CA -0.392 57.763 58.200 -0.075 0.000 1.003 146 S CB 0.522 63.658 63.200 -0.107 0.000 1.073 146 S HN 0.610 nan 8.310 nan 0.000 0.553 147 R N 0.545 120.980 120.500 -0.108 0.000 2.515 147 R HA 0.380 4.720 4.340 -0.000 0.000 0.278 147 R C -1.648 174.563 176.300 -0.149 0.000 1.107 147 R CA -0.379 55.656 56.100 -0.109 0.000 0.945 147 R CB 1.176 31.434 30.300 -0.070 0.000 1.219 147 R HN 0.519 nan 8.270 nan 0.000 0.434 148 L N 2.992 124.106 121.223 -0.181 0.000 2.296 148 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 148 L C 0.261 177.054 176.870 -0.128 0.000 1.023 148 L CA -0.972 53.739 54.840 -0.215 0.000 0.812 148 L CB 1.390 43.256 42.059 -0.321 0.000 1.223 148 L HN 0.268 nan 8.230 nan 0.000 0.421 149 R N 2.454 122.911 120.500 -0.071 0.000 2.370 149 R HA 0.278 4.618 4.340 -0.000 0.000 0.309 149 R C -0.887 175.364 176.300 -0.082 0.000 1.059 149 R CA -0.207 55.863 56.100 -0.050 0.000 0.981 149 R CB 0.605 30.898 30.300 -0.011 0.000 0.972 149 R HN 0.377 nan 8.270 nan 0.000 0.437 150 V N 5.669 125.527 119.914 -0.093 0.000 2.614 150 V HA 0.029 4.149 4.120 -0.000 0.000 0.291 150 V C 0.921 176.944 176.094 -0.119 0.000 1.049 150 V CA -0.004 62.176 62.300 -0.199 0.000 1.038 150 V CB 1.450 33.097 31.823 -0.293 0.000 0.980 150 V HN 0.818 nan 8.190 nan 0.000 0.481 151 Q N 2.866 122.552 119.800 -0.189 0.000 2.324 151 Q HA 0.230 4.570 4.340 -0.000 0.000 0.207 151 Q C -0.479 175.535 176.000 0.023 0.000 0.928 151 Q CA 0.923 56.702 55.803 -0.039 0.000 0.890 151 Q CB 0.537 29.261 28.738 -0.024 0.000 1.001 151 Q HN 0.887 nan 8.270 nan 0.000 0.517 152 Y N -4.644 115.453 120.300 -0.337 0.000 2.687 152 Y HA 0.494 5.044 4.550 0.000 0.000 0.338 152 Y C -1.507 174.171 175.900 -0.369 0.000 1.189 152 Y CA -2.213 55.610 58.100 -0.461 0.000 1.097 152 Y CB 0.047 37.786 38.460 -1.200 0.000 1.342 152 Y HN -0.245 nan 8.280 nan 0.000 0.461 153 F N 1.845 121.854 119.950 0.098 0.000 2.399 153 F HA 0.914 5.441 4.527 -0.000 0.000 0.328 153 F C 0.464 176.331 175.800 0.112 0.000 1.084 153 F CA -0.110 57.883 58.000 -0.011 0.000 1.053 153 F CB 1.878 40.855 39.000 -0.038 0.000 1.209 153 F HN 0.903 nan 8.300 nan 0.000 0.502 154 A N 2.386 125.289 122.820 0.139 0.000 2.612 154 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 154 A C -1.518 176.254 177.584 0.314 0.000 1.075 154 A CA -0.604 51.613 52.037 0.300 0.000 0.680 154 A CB 1.172 20.433 19.000 0.434 0.000 1.279 154 A HN 0.653 nan 8.150 nan 0.000 0.411 155 I N 0.889 121.665 120.570 0.343 0.000 2.493 155 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 155 I C -0.017 176.285 176.117 0.309 0.000 0.998 155 I CA -0.513 60.983 61.300 0.326 0.000 1.137 155 I CB 2.058 40.206 38.000 0.246 0.000 1.310 155 I HN 0.695 nan 8.210 nan 0.000 0.445 156 K N 4.964 125.490 120.400 0.210 0.000 2.318 156 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 156 K C -1.579 174.988 176.600 -0.054 0.000 0.942 156 K CA -0.760 55.507 56.287 -0.035 0.000 0.808 156 K CB 2.247 34.505 32.500 -0.403 0.000 1.189 156 K HN 0.340 nan 8.250 nan 0.000 0.428 157 I N 2.535 122.990 120.570 -0.193 0.000 2.493 157 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 157 I C -1.020 174.996 176.117 -0.168 0.000 0.998 157 I CA -0.196 60.968 61.300 -0.227 0.000 1.137 157 I CB 1.549 39.221 38.000 -0.546 0.000 1.310 157 I HN 0.540 nan 8.210 nan 0.000 0.445 158 K N 4.308 124.659 120.400 -0.082 0.000 2.556 158 K HA 0.878 5.198 4.320 -0.000 0.000 0.274 158 K C -1.579 175.000 176.600 -0.035 0.000 0.966 158 K CA -0.957 55.274 56.287 -0.093 0.000 0.865 158 K CB 2.227 34.642 32.500 -0.142 0.000 1.444 158 K HN 0.565 nan 8.250 nan 0.000 0.433 159 A N 1.421 124.202 122.820 -0.065 0.000 2.386 159 A HA 0.799 5.119 4.320 -0.000 0.000 0.308 159 A C -1.360 176.173 177.584 -0.084 0.000 1.128 159 A CA -0.572 51.479 52.037 0.024 0.000 0.789 159 A CB 1.604 20.662 19.000 0.097 0.000 1.325 159 A HN 0.610 nan 8.150 nan 0.000 0.437 160 K N 0.593 120.985 120.400 -0.012 0.000 2.525 160 K HA 0.230 4.550 4.320 -0.000 0.000 0.254 160 K C -1.388 175.229 176.600 0.029 0.000 0.934 160 K CA -0.654 55.594 56.287 -0.064 0.000 0.802 160 K CB 1.438 33.852 32.500 -0.142 0.000 1.295 160 K HN 0.729 nan 8.250 nan 0.000 0.433 161 N N 3.690 122.391 118.700 0.002 0.000 2.448 161 N HA 0.005 4.745 4.740 -0.000 0.000 0.250 161 N C -0.233 175.368 175.510 0.152 0.000 1.136 161 N CA 0.254 53.383 53.050 0.132 0.000 0.953 161 N CB 0.722 39.255 38.487 0.078 0.000 1.251 161 N HN 0.594 nan 8.380 nan 0.000 0.502 162 D N 2.057 122.578 120.400 0.202 0.000 2.265 162 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 162 D C 0.387 176.740 176.300 0.089 0.000 0.977 162 D CA 1.075 55.154 54.000 0.131 0.000 0.871 162 D CB 0.455 41.329 40.800 0.125 0.000 0.925 162 D HN 0.593 nan 8.370 nan 0.000 0.485 163 D N 0.583 121.055 120.400 0.121 0.000 2.110 163 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 163 D C 1.463 177.798 176.300 0.058 0.000 0.975 163 D CA 0.796 54.845 54.000 0.081 0.000 0.839 163 D CB -0.223 40.648 40.800 0.118 0.000 0.996 163 D HN 0.097 nan 8.370 nan 0.000 0.464 164 D N -0.100 120.341 120.400 0.068 0.000 2.277 164 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 164 D C 0.265 176.584 176.300 0.032 0.000 0.962 164 D CA 0.561 54.587 54.000 0.044 0.000 0.865 164 D CB 0.035 40.861 40.800 0.043 0.000 0.939 164 D HN 0.042 nan 8.370 nan 0.000 0.510 165 D N -0.745 119.678 120.400 0.039 0.000 3.017 165 D HA -0.147 4.493 4.640 -0.000 0.000 0.220 165 D C -0.540 175.765 176.300 0.009 0.000 1.141 165 D CA 1.263 55.279 54.000 0.028 0.000 0.848 165 D CB -1.286 39.527 40.800 0.022 0.000 1.102 165 D HN 0.356 nan 8.370 nan 0.000 0.427 166 T N -3.275 111.280 114.554 0.001 0.000 2.910 166 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 166 T C 0.051 174.721 174.700 -0.051 0.000 1.050 166 T CA -0.878 61.209 62.100 -0.022 0.000 1.011 166 T CB 2.173 71.033 68.868 -0.014 0.000 1.195 166 T HN 0.189 nan 8.240 nan 0.000 0.540 167 E N 0.140 120.298 120.200 -0.071 0.000 2.343 167 E HA 0.421 4.771 4.350 -0.000 0.000 0.269 167 E C -0.702 175.838 176.600 -0.100 0.000 1.047 167 E CA -0.759 55.580 56.400 -0.103 0.000 0.874 167 E CB 0.511 30.147 29.700 -0.107 0.000 1.033 167 E HN 0.422 nan 8.360 nan 0.000 0.409 168 I N 2.817 123.312 120.570 -0.125 0.000 2.797 168 I HA 0.268 4.438 4.170 -0.000 0.000 0.307 168 I C -0.029 176.031 176.117 -0.095 0.000 1.033 168 I CA -0.926 60.290 61.300 -0.140 0.000 1.071 168 I CB 1.640 39.476 38.000 -0.273 0.000 1.255 168 I HN 0.546 nan 8.210 nan 0.000 0.445 169 N N 4.104 122.762 118.700 -0.071 0.000 2.518 169 N HA 0.503 5.243 4.740 -0.000 0.000 0.283 169 N C -0.723 174.758 175.510 -0.049 0.000 1.119 169 N CA -0.334 52.681 53.050 -0.058 0.000 0.983 169 N CB 1.821 40.282 38.487 -0.042 0.000 1.139 169 N HN 0.366 nan 8.380 nan 0.000 0.465 170 L N 1.302 122.471 121.223 -0.090 0.000 2.330 170 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 170 L C -0.311 176.453 176.870 -0.177 0.000 1.013 170 L CA -0.903 53.857 54.840 -0.133 0.000 0.816 170 L CB 1.924 43.887 42.059 -0.160 0.000 1.287 170 L HN 0.064 nan 8.230 nan 0.000 0.435 171 V N 1.395 121.163 119.914 -0.243 0.000 3.087 171 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 171 V C -0.949 174.785 176.094 -0.600 0.000 1.187 171 V CA -0.647 61.426 62.300 -0.378 0.000 0.999 171 V CB 2.518 34.174 31.823 -0.279 0.000 1.049 171 V HN 0.751 nan 8.190 nan 0.000 0.431 172 Q N 2.240 121.452 119.800 -0.979 0.000 2.399 172 Q HA 0.658 4.998 4.340 -0.000 0.000 0.276 172 Q C -1.387 173.776 176.000 -1.395 0.000 1.098 172 Q CA -0.877 54.236 55.803 -1.150 0.000 0.827 172 Q CB 2.928 30.966 28.738 -1.168 0.000 1.386 172 Q HN 0.754 nan 8.270 nan 0.000 0.443 173 H N -0.846 117.890 119.070 -0.556 0.000 3.218 173 H HA 0.457 5.013 4.556 -0.000 0.000 0.303 173 H C 0.137 175.388 175.328 -0.128 0.000 1.605 173 H CA -0.199 55.684 56.048 -0.274 0.000 1.298 173 H CB 1.674 31.305 29.762 -0.217 0.000 1.856 173 H HN 0.830 nan 8.280 nan 0.000 0.656 174 T N -3.031 111.588 114.554 0.109 0.000 3.100 174 T HA 0.442 4.792 4.350 -0.000 0.000 0.255 174 T C 0.799 175.525 174.700 0.044 0.000 0.893 174 T CA 0.258 62.398 62.100 0.068 0.000 0.882 174 T CB 0.187 69.126 68.868 0.118 0.000 1.266 174 T HN 0.587 nan 8.240 nan 0.000 0.528 180 G N 1.347 110.182 108.800 0.057 0.000 3.287 180 G HA2 0.564 4.524 3.960 -0.000 0.000 0.172 180 G HA3 0.564 4.524 3.960 -0.000 0.000 0.172 180 G C -1.783 173.206 174.900 0.148 0.000 1.922 180 G CA -0.172 44.977 45.100 0.080 0.000 0.952 180 G HN 0.581 nan 8.290 nan 0.000 0.520 181 P HA 0.174 nan 4.420 nan 0.000 0.266 181 P C -0.566 176.917 177.300 0.304 0.000 1.195 181 P CA 0.198 63.424 63.100 0.209 0.000 0.768 181 P CB 0.696 32.505 31.700 0.182 0.000 0.838 182 Q N 3.138 123.070 119.800 0.220 0.000 2.312 182 Q HA 0.603 4.943 4.340 -0.000 0.000 0.263 182 Q C -1.519 174.498 176.000 0.027 0.000 0.995 182 Q CA -0.773 55.032 55.803 0.003 0.000 0.853 182 Q CB 0.881 29.665 28.738 0.076 0.000 1.300 182 Q HN 0.437 nan 8.270 nan 0.000 0.448 183 F N -0.193 119.668 119.950 -0.149 0.000 2.643 183 F HA 0.624 5.151 4.527 -0.000 0.000 0.314 183 F C -1.003 174.730 175.800 -0.112 0.000 1.096 183 F CA -1.542 56.400 58.000 -0.096 0.000 0.953 183 F CB 0.678 39.639 39.000 -0.065 0.000 1.345 183 F HN 0.617 nan 8.300 nan 0.000 0.468 184 C N 3.118 122.477 119.300 0.098 0.000 2.527 184 C HA 0.623 5.083 4.460 -0.000 0.000 0.396 184 C C -2.119 172.933 174.990 0.103 0.000 1.289 184 C CA -1.623 57.395 59.018 -0.000 0.000 2.047 184 C CB -0.051 27.695 27.740 0.010 0.000 2.568 184 C HN 0.686 nan 8.230 nan 0.000 0.573 185 P HA 0.147 nan 4.420 nan 0.000 0.268 185 P C -0.612 176.773 177.300 0.142 0.000 1.208 185 P CA 0.375 63.524 63.100 0.083 0.000 0.777 185 P CB 0.530 32.126 31.700 -0.173 0.000 0.875 186 S N 0.768 116.637 115.700 0.281 0.000 2.718 186 S HA 0.443 4.913 4.470 -0.000 0.000 0.300 186 S C -0.328 174.394 174.600 0.203 0.000 1.117 186 S CA -0.801 57.511 58.200 0.187 0.000 1.002 186 S CB 0.722 64.011 63.200 0.148 0.000 1.092 186 S HN 0.114 nan 8.310 nan 0.000 0.542 187 V N 1.369 121.347 119.914 0.106 0.000 2.470 187 V HA 0.247 4.367 4.120 -0.000 0.000 0.276 187 V C 0.333 176.543 176.094 0.195 0.000 1.040 187 V CA -0.549 61.819 62.300 0.113 0.000 1.008 187 V CB 0.273 32.123 31.823 0.045 0.000 0.990 187 V HN 1.019 nan 8.190 nan 0.000 0.477 188 C N 9.292 128.737 119.300 0.240 0.000 2.264 188 C HA 0.573 5.033 4.460 -0.000 0.000 0.324 188 C C -2.343 172.797 174.990 0.250 0.000 1.267 188 C CA -2.128 57.003 59.018 0.189 0.000 1.618 188 C CB 0.672 28.468 27.740 0.093 0.000 2.278 188 C HN 0.719 nan 8.230 nan 0.000 0.499 189 P HA 0.372 nan 4.420 nan 0.000 0.271 189 P C -0.625 176.902 177.300 0.378 0.000 1.216 189 P CA 0.354 63.665 63.100 0.352 0.000 0.776 189 P CB 0.521 32.323 31.700 0.169 0.000 0.881 190 L N 1.780 123.325 121.223 0.536 0.000 2.301 190 L HA 0.744 5.084 4.340 -0.000 0.000 0.249 190 L C -0.666 176.513 176.870 0.514 0.000 1.069 190 L CA -1.209 53.894 54.840 0.439 0.000 0.865 190 L CB 2.135 44.443 42.059 0.415 0.000 1.467 190 L HN 0.066 nan 8.230 nan 0.000 0.419 191 V N 0.970 120.980 119.914 0.160 0.000 2.760 191 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 191 V C -2.423 173.316 176.094 -0.591 0.000 1.077 191 V CA -2.104 60.105 62.300 -0.153 0.000 0.910 191 V CB 2.835 34.547 31.823 -0.184 0.000 1.008 191 V HN 0.464 nan 8.190 nan 0.000 0.424 192 P HA 0.205 nan 4.420 nan 0.000 0.266 192 P C -0.891 175.970 177.300 -0.731 0.000 1.180 192 P CA 0.770 63.019 63.100 -1.418 0.000 0.765 192 P CB 0.471 31.369 31.700 -1.337 0.000 0.806 193 S N 2.235 117.585 115.700 -0.583 0.000 2.622 193 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 193 S C -3.201 171.237 174.600 -0.270 0.000 1.112 193 S CA -1.182 56.803 58.200 -0.358 0.000 0.837 193 S CB 0.568 63.586 63.200 -0.304 0.000 1.082 193 S HN 0.003 nan 8.310 nan 0.000 0.456 194 P HA 0.261 nan 4.420 nan 0.000 0.279 194 P C -0.956 176.251 177.300 -0.156 0.000 1.239 194 P CA -0.650 62.354 63.100 -0.160 0.000 0.789 194 P CB 0.388 32.008 31.700 -0.133 0.000 0.933 195 L N 5.611 126.765 121.223 -0.114 0.000 2.325 195 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 195 L C -2.138 174.687 176.870 -0.075 0.000 1.089 195 L CA -1.896 52.889 54.840 -0.091 0.000 0.836 195 L CB -0.032 41.995 42.059 -0.053 0.000 1.184 195 L HN 0.299 nan 8.230 nan 0.000 0.444 196 P HA 0.069 nan 4.420 nan 0.000 0.265 196 P C -0.197 177.116 177.300 0.021 0.000 1.187 196 P CA 0.292 63.350 63.100 -0.070 0.000 0.766 196 P CB 0.294 31.919 31.700 -0.124 0.000 0.820 197 K N 1.102 121.529 120.400 0.046 0.000 2.336 197 K HA -0.047 4.273 4.320 -0.000 0.000 0.262 197 K C 1.154 177.833 176.600 0.132 0.000 0.992 197 K CA 0.457 56.799 56.287 0.091 0.000 0.927 197 K CB -0.798 31.755 32.500 0.087 0.000 0.956 197 K HN 0.758 nan 8.250 nan 0.000 0.495 198 H N 0.655 119.771 119.070 0.077 0.000 2.362 198 H HA -0.265 4.291 4.556 -0.000 0.000 0.294 198 H C 2.592 177.979 175.328 0.098 0.000 1.113 198 H CA 4.325 60.428 56.048 0.091 0.000 1.253 198 H CB -0.216 29.601 29.762 0.092 0.000 1.363 198 H HN 0.858 nan 8.280 nan 0.000 0.494 199 Q N 0.897 120.713 119.800 0.027 0.000 2.002 199 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 199 Q C 2.740 178.741 176.000 0.002 0.000 0.988 199 Q CA 1.914 57.709 55.803 -0.014 0.000 0.843 199 Q CB -1.120 27.663 28.738 0.075 0.000 0.908 199 Q HN 0.723 nan 8.270 nan 0.000 0.420 200 I N 0.275 120.901 120.570 0.093 0.000 2.185 200 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 200 I C 2.442 178.657 176.117 0.163 0.000 1.088 200 I CA 1.223 62.641 61.300 0.198 0.000 1.347 200 I CB -0.491 37.660 38.000 0.252 0.000 1.041 200 I HN 0.350 nan 8.210 nan 0.000 0.415 201 I N 1.203 121.840 120.570 0.112 0.000 2.127 201 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 201 I C 3.272 179.351 176.117 -0.064 0.000 1.075 201 I CA 2.246 63.593 61.300 0.078 0.000 1.334 201 I CB -1.673 36.363 38.000 0.060 0.000 1.040 201 I HN 0.263 nan 8.210 nan 0.000 0.405 202 R N 0.963 121.376 120.500 -0.146 0.000 2.083 202 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 202 R C 2.022 178.248 176.300 -0.124 0.000 1.137 202 R CA 1.861 57.870 56.100 -0.152 0.000 0.951 202 R CB -1.589 28.583 30.300 -0.214 0.000 0.851 202 R HN 0.606 nan 8.270 nan 0.000 0.434 203 E N 0.219 120.352 120.200 -0.113 0.000 2.038 203 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 203 E C 2.516 178.912 176.600 -0.339 0.000 1.000 203 E CA 1.119 57.429 56.400 -0.150 0.000 0.803 203 E CB -0.360 29.310 29.700 -0.050 0.000 0.750 203 E HN 0.627 nan 8.360 nan 0.000 0.448 204 A N 1.425 123.956 122.820 -0.482 0.000 1.978 204 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 204 A C 2.304 179.645 177.584 -0.406 0.000 1.170 204 A CA 1.551 53.183 52.037 -0.674 0.000 0.636 204 A CB -0.490 17.999 19.000 -0.852 0.000 0.810 204 A HN 0.129 nan 8.150 nan 0.000 0.448 205 S N 0.474 116.021 115.700 -0.256 0.000 2.500 205 S HA -0.078 4.392 4.470 -0.000 0.000 0.239 205 S C 1.066 175.584 174.600 -0.137 0.000 0.989 205 S CA 1.093 59.196 58.200 -0.162 0.000 0.951 205 S CB -0.238 62.905 63.200 -0.095 0.000 0.759 205 S HN 0.694 nan 8.310 nan 0.000 0.523 206 N N 0.285 118.888 118.700 -0.162 0.000 2.200 206 N HA 0.216 4.956 4.740 -0.000 0.000 0.224 206 N C -0.243 175.190 175.510 -0.128 0.000 1.179 206 N CA 0.180 53.162 53.050 -0.113 0.000 0.877 206 N CB 1.097 39.538 38.487 -0.077 0.000 1.072 206 N HN 0.324 nan 8.380 nan 0.000 0.519 207 V N 0.716 120.511 119.914 -0.199 0.000 2.357 207 V HA 0.474 4.594 4.120 -0.000 0.000 0.284 207 V C 0.268 176.282 176.094 -0.133 0.000 1.018 207 V CA -0.907 61.291 62.300 -0.170 0.000 0.841 207 V CB 1.089 32.744 31.823 -0.280 0.000 0.991 207 V HN -0.053 nan 8.190 nan 0.000 0.437 208 R N 4.499 124.954 120.500 -0.075 0.000 2.404 208 R HA 0.477 4.817 4.340 -0.000 0.000 0.291 208 R C -0.026 176.248 176.300 -0.044 0.000 1.025 208 R CA -0.262 55.803 56.100 -0.059 0.000 0.991 208 R CB 0.403 30.678 30.300 -0.040 0.000 1.053 208 R HN 0.930 nan 8.270 nan 0.000 0.479 209 N N 3.026 121.698 118.700 -0.047 0.000 2.699 209 N HA -0.186 4.554 4.740 -0.000 0.000 0.257 209 N C 0.223 175.717 175.510 -0.028 0.000 1.077 209 N CA 0.363 53.387 53.050 -0.044 0.000 0.702 209 N CB -0.943 37.523 38.487 -0.035 0.000 0.886 209 N HN 0.582 nan 8.380 nan 0.000 0.549 210 I N -0.022 120.533 120.570 -0.025 0.000 2.264 210 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 210 I C 2.200 178.362 176.117 0.075 0.000 1.111 210 I CA 1.671 62.997 61.300 0.043 0.000 1.382 210 I CB -0.360 37.669 38.000 0.049 0.000 1.060 210 I HN 0.442 nan 8.210 nan 0.000 0.418 211 T N 0.546 115.063 114.554 -0.062 0.000 2.759 211 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 211 T C 1.378 176.066 174.700 -0.020 0.000 1.042 211 T CA 1.093 63.147 62.100 -0.076 0.000 1.140 211 T CB -0.098 68.633 68.868 -0.228 0.000 0.864 211 T HN 0.139 nan 8.240 nan 0.000 0.455 212 K N 2.169 122.554 120.400 -0.025 0.000 2.745 212 K HA 0.198 4.518 4.320 -0.000 0.000 0.223 212 K C -0.250 176.365 176.600 0.025 0.000 1.057 212 K CA 0.175 56.454 56.287 -0.013 0.000 1.217 212 K CB -0.078 32.408 32.500 -0.024 0.000 0.993 212 K HN 0.195 nan 8.250 nan 0.000 0.478 213 T N 0.433 115.026 114.554 0.064 0.000 2.890 213 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 213 T C 0.898 175.649 174.700 0.084 0.000 0.993 213 T CA -0.664 61.490 62.100 0.091 0.000 0.979 213 T CB 1.783 70.753 68.868 0.171 0.000 0.967 213 T HN 0.017 nan 8.240 nan 0.000 0.441 214 K N 1.825 122.249 120.400 0.040 0.000 2.103 214 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 214 K C 2.125 178.716 176.600 -0.016 0.000 1.048 214 K CA 1.155 57.453 56.287 0.019 0.000 0.930 214 K CB 0.177 32.676 32.500 -0.002 0.000 0.716 214 K HN 0.393 nan 8.250 nan 0.000 0.444 215 K N 0.149 120.504 120.400 -0.075 0.000 2.002 215 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 215 K C 1.601 177.964 176.600 -0.394 0.000 1.048 215 K CA 1.686 57.798 56.287 -0.291 0.000 0.930 215 K CB 0.006 32.236 32.500 -0.451 0.000 0.714 215 K HN 0.182 nan 8.250 nan 0.000 0.438 216 Y N -0.385 120.013 120.300 0.164 0.000 2.522 216 Y HA 0.017 4.567 4.550 -0.000 0.000 0.277 216 Y C 1.827 177.962 175.900 0.391 0.000 1.104 216 Y CA 0.341 58.626 58.100 0.308 0.000 1.260 216 Y CB -0.205 38.417 38.460 0.270 0.000 1.151 216 Y HN 0.214 nan 8.280 nan 0.000 0.539 217 D N 0.199 120.835 120.400 0.393 0.000 2.230 217 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 217 D C 2.387 178.910 176.300 0.372 0.000 1.006 217 D CA 2.339 56.573 54.000 0.389 0.000 0.853 217 D CB -0.357 40.602 40.800 0.266 0.000 0.959 217 D HN 0.121 nan 8.370 nan 0.000 0.449 218 S N -1.917 113.925 115.700 0.237 0.000 2.402 218 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 218 S C 1.943 176.592 174.600 0.082 0.000 1.030 218 S CA 1.999 60.290 58.200 0.153 0.000 1.003 218 S CB -0.620 62.633 63.200 0.089 0.000 0.813 218 S HN 0.437 nan 8.310 nan 0.000 0.477 219 T N 0.495 115.098 114.554 0.080 0.000 2.857 219 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 219 T C 0.982 175.451 174.700 -0.385 0.000 1.048 219 T CA 1.173 63.170 62.100 -0.172 0.000 1.139 219 T CB -0.250 68.463 68.868 -0.260 0.000 0.874 219 T HN 0.509 nan 8.240 nan 0.000 0.455 220 F N -1.085 118.912 119.950 0.078 0.000 2.717 220 F HA 0.388 4.915 4.527 -0.000 0.000 0.295 220 F C 0.300 175.921 175.800 -0.298 0.000 1.117 220 F CA -0.560 57.394 58.000 -0.076 0.000 1.361 220 F CB 0.238 39.224 39.000 -0.022 0.000 1.112 220 F HN 0.077 nan 8.300 nan 0.000 0.594 221 Y N -0.613 119.732 120.300 0.074 0.000 2.665 221 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 221 Y C -1.008 174.764 175.900 -0.215 0.000 1.085 221 Y CA -1.875 56.159 58.100 -0.110 0.000 1.096 221 Y CB 1.675 40.003 38.460 -0.221 0.000 1.301 221 Y HN -0.321 nan 8.280 nan 0.000 0.493 222 L N 1.472 122.589 121.223 -0.177 0.000 2.476 222 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 222 L C -1.746 174.920 176.870 -0.340 0.000 0.965 222 L CA -0.393 54.337 54.840 -0.183 0.000 0.845 222 L CB 1.218 43.209 42.059 -0.114 0.000 1.259 222 L HN 0.610 nan 8.230 nan 0.000 0.403 223 H N 5.284 124.338 119.070 -0.027 0.000 2.746 223 H HA 0.271 4.827 4.556 -0.000 0.000 0.269 223 H C 0.878 176.144 175.328 -0.105 0.000 1.248 223 H CA -0.269 55.679 56.048 -0.166 0.000 1.258 223 H CB 1.016 30.453 29.762 -0.542 0.000 1.441 223 H HN 0.713 nan 8.280 nan 0.000 0.508 224 R N 3.584 124.104 120.500 0.033 0.000 2.153 224 R HA -0.236 4.104 4.340 -0.000 0.000 0.252 224 R C 0.865 177.286 176.300 0.201 0.000 1.158 224 R CA 2.333 58.488 56.100 0.092 0.000 0.975 224 R CB -0.102 30.253 30.300 0.093 0.000 0.871 224 R HN 0.657 nan 8.270 nan 0.000 0.450 225 N N -1.150 117.642 118.700 0.154 0.000 2.609 225 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 225 N C 0.596 176.204 175.510 0.163 0.000 1.157 225 N CA 0.884 54.021 53.050 0.145 0.000 0.918 225 N CB -0.004 38.547 38.487 0.106 0.000 0.978 225 N HN 0.320 nan 8.380 nan 0.000 0.448 226 H N -0.424 118.675 119.070 0.049 0.000 2.586 226 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 226 H C 0.053 175.384 175.328 0.006 0.000 0.997 226 H CA -0.489 55.569 56.048 0.017 0.000 1.177 226 H CB 0.083 29.887 29.762 0.070 0.000 1.471 226 H HN 0.276 nan 8.280 nan 0.000 0.538 227 V N -1.099 118.885 119.914 0.117 0.000 2.667 227 V HA 0.387 4.507 4.120 -0.000 0.000 0.308 227 V C 0.511 176.636 176.094 0.052 0.000 1.048 227 V CA -1.324 61.049 62.300 0.122 0.000 0.928 227 V CB 2.237 34.160 31.823 0.166 0.000 1.004 227 V HN 0.060 nan 8.190 nan 0.000 0.444 228 N N 3.228 122.012 118.700 0.140 0.000 2.416 228 N HA 0.070 4.810 4.740 -0.000 0.000 0.271 228 N C 0.406 176.137 175.510 0.370 0.000 1.245 228 N CA 0.185 53.318 53.050 0.138 0.000 0.940 228 N CB 0.158 38.729 38.487 0.139 0.000 1.175 228 N HN 0.799 nan 8.380 nan 0.000 0.483 229 Y N 2.027 122.484 120.300 0.263 0.000 2.483 229 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 229 Y C 1.804 177.940 175.900 0.393 0.000 1.143 229 Y CA 0.570 58.903 58.100 0.387 0.000 1.289 229 Y CB -0.159 38.493 38.460 0.320 0.000 0.983 229 Y HN 0.626 nan 8.280 nan 0.000 0.556 230 E N 0.199 120.637 120.200 0.397 0.000 2.268 230 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 230 E C 0.853 177.590 176.600 0.227 0.000 0.995 230 E CA 0.847 57.406 56.400 0.265 0.000 0.836 230 E CB -0.123 29.674 29.700 0.163 0.000 0.763 230 E HN 0.651 nan 8.360 nan 0.000 0.491 231 E N -0.265 120.087 120.200 0.252 0.000 2.403 231 E HA 0.050 4.400 4.350 -0.000 0.000 0.188 231 E C -0.608 175.923 176.600 -0.115 0.000 1.056 231 E CA 0.048 56.479 56.400 0.052 0.000 0.892 231 E CB 0.214 29.894 29.700 -0.034 0.000 1.049 231 E HN 0.169 nan 8.360 nan 0.000 0.465 232 Y N -0.374 119.998 120.300 0.120 0.000 2.633 232 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 232 Y C 0.770 176.757 175.900 0.144 0.000 1.045 232 Y CA -1.172 56.968 58.100 0.067 0.000 1.098 232 Y CB 1.563 39.960 38.460 -0.105 0.000 1.296 232 Y HN -0.120 nan 8.280 nan 0.000 0.494 233 G N -0.230 108.739 108.800 0.281 0.000 2.417 233 G HA2 0.425 4.385 3.960 -0.000 0.000 0.334 233 G HA3 0.425 4.385 3.960 -0.000 0.000 0.334 233 G C 0.336 175.437 174.900 0.336 0.000 1.150 233 G CA -0.628 44.617 45.100 0.243 0.000 0.923 233 G HN 0.581 nan 8.290 nan 0.000 0.485 234 V N 1.122 121.191 119.914 0.259 0.000 2.428 234 V HA -0.205 3.915 4.120 -0.000 0.000 0.255 234 V C 2.559 178.799 176.094 0.243 0.000 1.080 234 V CA 3.074 65.508 62.300 0.224 0.000 1.083 234 V CB -0.640 31.247 31.823 0.107 0.000 0.665 234 V HN 0.921 nan 8.190 nan 0.000 0.461 235 D N -1.467 119.051 120.400 0.197 0.000 2.427 235 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 235 D C 0.773 177.163 176.300 0.150 0.000 1.157 235 D CA 0.465 54.559 54.000 0.157 0.000 0.828 235 D CB 0.112 40.976 40.800 0.106 0.000 0.974 235 D HN 0.465 nan 8.370 nan 0.000 0.498 236 S N 0.327 116.131 115.700 0.173 0.000 2.549 236 S HA 0.216 4.686 4.470 -0.000 0.000 0.283 236 S C 1.469 176.112 174.600 0.073 0.000 1.320 236 S CA -0.560 57.697 58.200 0.094 0.000 1.058 236 S CB 1.505 64.730 63.200 0.042 0.000 0.882 236 S HN 0.447 nan 8.310 nan 0.000 0.498 237 L N 4.779 126.063 121.223 0.102 0.000 2.051 237 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 237 L C 1.992 178.970 176.870 0.181 0.000 1.076 237 L CA 1.710 56.654 54.840 0.174 0.000 0.758 237 L CB -0.936 41.221 42.059 0.163 0.000 0.890 237 L HN 0.749 nan 8.230 nan 0.000 0.433 238 L N -0.603 120.612 121.223 -0.014 0.000 2.034 238 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 238 L C 2.193 179.019 176.870 -0.073 0.000 1.077 238 L CA 2.074 56.816 54.840 -0.163 0.000 0.769 238 L CB -0.882 40.860 42.059 -0.529 0.000 0.890 238 L HN 0.332 nan 8.230 nan 0.000 0.435 239 F N -1.492 118.462 119.950 0.007 0.000 2.771 239 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 239 F C 2.114 177.939 175.800 0.042 0.000 1.177 239 F CA 0.356 58.333 58.000 -0.038 0.000 1.450 239 F CB -0.147 38.799 39.000 -0.089 0.000 1.114 239 F HN 0.079 nan 8.300 nan 0.000 0.587 240 S N -1.674 114.193 115.700 0.280 0.000 2.486 240 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 240 S C 0.211 174.909 174.600 0.164 0.000 1.011 240 S CA -0.178 58.154 58.200 0.219 0.000 0.921 240 S CB -0.194 63.130 63.200 0.208 0.000 0.785 240 S HN 0.101 nan 8.310 nan 0.000 0.517 241 Y N 2.510 122.846 120.300 0.059 0.000 2.702 241 Y HA 0.061 4.611 4.550 -0.000 0.000 0.336 241 Y C -1.220 174.570 175.900 -0.184 0.000 1.235 241 Y CA -1.652 56.378 58.100 -0.116 0.000 1.492 241 Y CB -0.327 38.105 38.460 -0.047 0.000 1.308 241 Y HN 0.082 nan 8.280 nan 0.000 0.589 242 P HA -0.202 nan 4.420 nan 0.000 0.216 242 P C -0.314 176.956 177.300 -0.050 0.000 1.167 242 P CA 1.869 64.834 63.100 -0.226 0.000 0.914 242 P CB 0.338 31.840 31.700 -0.330 0.000 0.793 243 E N -2.837 117.362 120.200 -0.002 0.000 2.440 243 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 243 E C 0.544 177.189 176.600 0.075 0.000 0.938 243 E CA -0.529 55.895 56.400 0.040 0.000 0.831 243 E CB 0.340 30.062 29.700 0.036 0.000 1.456 243 E HN -0.196 nan 8.360 nan 0.000 0.427 244 D N -0.390 120.055 120.400 0.075 0.000 2.162 244 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 244 D C 0.262 176.597 176.300 0.059 0.000 0.967 244 D CA 0.881 54.931 54.000 0.083 0.000 0.840 244 D CB -0.028 40.827 40.800 0.091 0.000 0.972 244 D HN 0.085 nan 8.370 nan 0.000 0.482 245 S N 0.378 116.121 115.700 0.072 0.000 2.416 245 S HA 0.299 4.769 4.470 -0.000 0.000 0.302 245 S C -0.044 174.621 174.600 0.108 0.000 1.120 245 S CA -0.426 57.811 58.200 0.061 0.000 1.067 245 S CB -0.497 62.755 63.200 0.088 0.000 1.057 245 S HN 0.003 nan 8.310 nan 0.000 0.518 246 I N 4.896 125.492 120.570 0.042 0.000 2.339 246 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 246 I C 0.469 176.579 176.117 -0.012 0.000 0.994 246 I CA -0.645 60.683 61.300 0.048 0.000 1.191 246 I CB 1.464 39.433 38.000 -0.052 0.000 1.343 246 I HN 0.447 nan 8.210 nan 0.000 0.458 247 Q N 5.195 124.958 119.800 -0.063 0.000 2.392 247 Q HA 0.120 4.460 4.340 -0.000 0.000 0.262 247 Q C 0.374 176.263 176.000 -0.185 0.000 1.003 247 Q CA 0.263 55.879 55.803 -0.311 0.000 0.888 247 Q CB 1.322 29.898 28.738 -0.271 0.000 1.260 247 Q HN 0.518 nan 8.270 nan 0.000 0.435 248 K N 0.353 120.604 120.400 -0.248 0.000 2.360 248 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 248 K C -0.589 175.913 176.600 -0.162 0.000 1.049 248 K CA 0.188 56.361 56.287 -0.191 0.000 1.049 248 K CB 1.063 33.432 32.500 -0.217 0.000 0.881 248 K HN 0.252 nan 8.250 nan 0.000 0.542 249 V N 1.284 121.113 119.914 -0.142 0.000 2.612 249 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 249 V C -0.862 175.196 176.094 -0.060 0.000 1.059 249 V CA -1.357 60.901 62.300 -0.071 0.000 0.886 249 V CB 1.516 33.317 31.823 -0.037 0.000 1.007 249 V HN 0.111 nan 8.190 nan 0.000 0.426 250 A N 5.482 128.278 122.820 -0.040 0.000 2.409 250 A HA 0.714 5.034 4.320 -0.000 0.000 0.262 250 A C 0.259 177.731 177.584 -0.187 0.000 1.113 250 A CA -0.192 51.760 52.037 -0.141 0.000 0.790 250 A CB 0.225 19.214 19.000 -0.018 0.000 1.046 250 A HN 0.813 nan 8.150 nan 0.000 0.496 251 R N 2.176 122.455 120.500 -0.369 0.000 2.467 251 R HA 0.318 4.658 4.340 -0.000 0.000 0.299 251 R C -1.968 174.132 176.300 -0.334 0.000 1.120 251 R CA -0.142 55.818 56.100 -0.232 0.000 0.940 251 R CB 1.224 31.451 30.300 -0.122 0.000 1.161 251 R HN 0.752 nan 8.270 nan 0.000 0.506 252 Y N 1.586 121.888 120.300 0.003 0.000 2.478 252 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 252 Y C 0.398 176.238 175.900 -0.099 0.000 0.967 252 Y CA -0.660 57.413 58.100 -0.046 0.000 1.255 252 Y CB 1.225 39.654 38.460 -0.052 0.000 1.103 252 Y HN 0.337 nan 8.280 nan 0.000 0.497 253 E N 0.657 120.855 120.200 -0.004 0.000 2.264 253 E HA 0.714 5.064 4.350 -0.000 0.000 0.260 253 E C 0.253 176.715 176.600 -0.230 0.000 0.961 253 E CA -1.034 55.316 56.400 -0.083 0.000 0.834 253 E CB 1.026 30.694 29.700 -0.053 0.000 1.230 253 E HN 0.607 nan 8.360 nan 0.000 0.412 254 R N -0.696 119.621 120.500 -0.304 0.000 3.416 254 R HA -0.132 4.208 4.340 -0.000 0.000 0.263 254 R C -0.575 175.313 176.300 -0.687 0.000 1.053 254 R CA 1.021 56.709 56.100 -0.686 0.000 0.705 254 R CB -3.176 26.676 30.300 -0.747 0.000 1.124 254 R HN 0.225 nan 8.270 nan 0.000 0.444 255 V N 0.507 120.044 119.914 -0.628 0.000 2.612 255 V HA 0.754 4.874 4.120 -0.000 0.000 0.301 255 V C 0.566 176.229 176.094 -0.717 0.000 1.046 255 V CA 0.013 61.819 62.300 -0.823 0.000 0.946 255 V CB 1.805 32.870 31.823 -1.264 0.000 1.003 255 V HN 0.970 nan 8.190 nan 0.000 0.459 256 Q N 1.967 121.567 119.800 -0.334 0.000 2.482 256 Q HA 0.591 4.931 4.340 -0.000 0.000 0.286 256 Q C -1.660 174.382 176.000 0.071 0.000 1.007 256 Q CA -0.913 54.944 55.803 0.090 0.000 0.801 256 Q CB 1.574 30.492 28.738 0.300 0.000 1.455 256 Q HN 0.405 nan 8.270 nan 0.000 0.398 257 F N 1.473 121.608 119.950 0.308 0.000 2.504 257 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 257 F C 0.969 176.828 175.800 0.097 0.000 1.082 257 F CA 0.067 58.169 58.000 0.169 0.000 1.216 257 F CB 0.870 39.987 39.000 0.194 0.000 1.108 257 F HN 0.718 nan 8.300 nan 0.000 0.554 258 A N 2.608 125.530 122.820 0.170 0.000 2.531 258 A HA 0.404 4.724 4.320 -0.000 0.000 0.236 258 A C 0.668 178.326 177.584 0.123 0.000 1.062 258 A CA -0.084 52.014 52.037 0.102 0.000 0.760 258 A CB -0.621 18.398 19.000 0.031 0.000 0.995 258 A HN 1.022 nan 8.150 nan 0.000 0.501 259 S N 1.136 116.901 115.700 0.107 0.000 2.555 259 S HA 0.480 4.950 4.470 -0.000 0.000 0.293 259 S C 0.754 175.398 174.600 0.074 0.000 1.248 259 S CA 0.406 58.664 58.200 0.098 0.000 1.096 259 S CB -0.766 62.483 63.200 0.081 0.000 0.881 259 S HN 1.739 nan 8.310 nan 0.000 0.498 260 S N 2.364 118.113 115.700 0.081 0.000 2.652 260 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 260 S C 0.304 174.934 174.600 0.050 0.000 1.243 260 S CA -0.643 57.594 58.200 0.061 0.000 0.999 260 S CB 0.141 63.389 63.200 0.081 0.000 0.973 260 S HN 0.723 nan 8.310 nan 0.000 0.544 261 I N 2.075 122.668 120.570 0.038 0.000 2.533 261 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 261 I C 1.567 177.703 176.117 0.032 0.000 1.109 261 I CA 0.006 61.325 61.300 0.031 0.000 1.412 261 I CB 0.446 38.460 38.000 0.023 0.000 1.396 261 I HN 0.855 nan 8.210 nan 0.000 0.543 262 S N 5.914 121.631 115.700 0.028 0.000 3.432 262 S HA 0.018 4.488 4.470 -0.000 0.000 0.157 262 S C 0.472 175.086 174.600 0.023 0.000 0.345 262 S CA 0.859 59.074 58.200 0.025 0.000 1.548 262 S CB -1.502 61.709 63.200 0.019 0.000 0.927 262 S HN 0.602 nan 8.310 nan 0.000 0.310 271 K N 0.178 120.217 120.400 -0.602 0.000 2.098 271 K HA 0.618 4.938 4.320 -0.000 0.000 0.244 271 K C -0.553 175.446 176.600 -1.002 0.000 1.014 271 K CA -0.258 55.591 56.287 -0.731 0.000 0.917 271 K CB 0.482 32.483 32.500 -0.832 0.000 1.072 271 K HN 0.547 nan 8.250 nan 0.000 0.477 272 H N 0.879 119.693 119.070 -0.428 0.000 2.718 272 H HA 0.353 4.909 4.556 0.000 0.000 0.295 272 H C -1.007 174.297 175.328 -0.039 0.000 1.051 272 H CA -0.370 55.527 56.048 -0.252 0.000 1.260 272 H CB 0.091 29.795 29.762 -0.097 0.000 1.403 272 H HN 0.524 nan 8.280 nan 0.000 0.488 273 F N 0.761 120.653 119.950 -0.097 0.000 2.457 273 F HA 0.401 4.928 4.527 -0.000 0.000 0.330 273 F C 0.828 176.636 175.800 0.014 0.000 1.069 273 F CA -1.000 56.941 58.000 -0.099 0.000 1.009 273 F CB 2.075 40.818 39.000 -0.429 0.000 1.276 273 F HN 0.279 nan 8.300 nan 0.000 0.492 274 S N 1.652 117.550 115.700 0.330 0.000 2.575 274 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 274 S C -1.335 173.453 174.600 0.312 0.000 1.139 274 S CA -0.641 57.691 58.200 0.219 0.000 0.954 274 S CB 0.991 64.345 63.200 0.256 0.000 1.054 274 S HN 0.530 nan 8.310 nan 0.000 0.483 275 L N 5.466 126.757 121.223 0.114 0.000 2.309 275 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 275 L C -0.009 176.981 176.870 0.201 0.000 1.036 275 L CA -0.677 54.264 54.840 0.168 0.000 0.806 275 L CB 1.303 43.344 42.059 -0.030 0.000 1.220 275 L HN 0.706 nan 8.230 nan 0.000 0.429 276 H N 1.958 121.081 119.070 0.089 0.000 2.747 276 H HA 0.583 5.139 4.556 -0.000 0.000 0.371 276 H C -1.185 174.200 175.328 0.095 0.000 1.161 276 H CA -0.943 55.174 56.048 0.115 0.000 1.167 276 H CB 2.978 32.760 29.762 0.033 0.000 1.732 276 H HN 0.210 nan 8.280 nan 0.000 0.544 277 V N 3.914 123.943 119.914 0.192 0.000 2.483 277 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 277 V C -0.168 175.982 176.094 0.093 0.000 1.027 277 V CA -0.512 61.838 62.300 0.083 0.000 0.855 277 V CB 1.763 33.563 31.823 -0.038 0.000 0.995 277 V HN 0.528 nan 8.190 nan 0.000 0.424 278 I N 5.370 126.004 120.570 0.107 0.000 2.433 278 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 278 I C -0.929 175.328 176.117 0.235 0.000 1.001 278 I CA -0.849 60.536 61.300 0.142 0.000 1.119 278 I CB 2.016 40.080 38.000 0.107 0.000 1.289 278 I HN 0.380 nan 8.210 nan 0.000 0.438 279 L N 6.279 127.585 121.223 0.137 0.000 2.272 279 L HA 0.811 5.151 4.340 -0.000 0.000 0.289 279 L C 0.000 176.804 176.870 -0.111 0.000 1.032 279 L CA 0.275 55.135 54.840 0.033 0.000 0.810 279 L CB 0.902 42.928 42.059 -0.055 0.000 1.205 279 L HN 0.652 nan 8.230 nan 0.000 0.422 280 G N 3.321 111.876 108.800 -0.409 0.000 2.658 280 G HA2 0.799 4.759 3.960 -0.000 0.000 0.292 280 G HA3 0.799 4.759 3.960 -0.000 0.000 0.292 280 G C -1.816 172.574 174.900 -0.850 0.000 1.320 280 G CA -0.384 44.121 45.100 -0.991 0.000 0.933 280 G HN 0.915 nan 8.290 nan 0.000 0.476 281 A N -0.050 122.267 122.820 -0.839 0.000 2.318 281 A HA 0.659 4.979 4.320 -0.000 0.000 0.317 281 A C -0.482 176.666 177.584 -0.725 0.000 1.159 281 A CA -0.487 51.059 52.037 -0.819 0.000 0.799 281 A CB 1.439 20.005 19.000 -0.724 0.000 1.194 281 A HN 0.948 nan 8.150 nan 0.000 0.479 282 V N 3.871 123.312 119.914 -0.788 0.000 2.385 282 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 282 V C 0.344 176.134 176.094 -0.507 0.000 1.043 282 V CA -0.294 61.601 62.300 -0.675 0.000 0.906 282 V CB 0.769 31.934 31.823 -1.097 0.000 0.995 282 V HN 0.862 nan 8.190 nan 0.000 0.467 283 V N 1.335 121.058 119.914 -0.318 0.000 2.581 283 V HA 0.646 4.766 4.120 -0.000 0.000 0.303 283 V C -0.413 175.631 176.094 -0.084 0.000 1.041 283 V CA -0.688 61.496 62.300 -0.192 0.000 0.907 283 V CB 2.052 33.767 31.823 -0.181 0.000 0.994 283 V HN 0.755 nan 8.190 nan 0.000 0.442 284 D N 4.767 125.154 120.400 -0.023 0.000 2.443 284 D HA 0.434 5.074 4.640 -0.000 0.000 0.221 284 D C -1.844 174.462 176.300 0.010 0.000 1.097 284 D CA -1.944 52.052 54.000 -0.006 0.000 0.865 284 D CB 2.133 42.928 40.800 -0.007 0.000 1.034 284 D HN 0.366 nan 8.370 nan 0.000 0.511 285 P HA -0.132 nan 4.420 nan 0.000 0.219 285 P C 0.307 177.175 177.300 -0.720 0.000 1.144 285 P CA 0.901 63.802 63.100 -0.331 0.000 0.806 285 P CB 0.280 31.863 31.700 -0.196 0.000 0.771 286 D N -1.766 118.433 120.400 -0.334 0.000 2.346 286 D HA -0.019 4.621 4.640 -0.000 0.000 0.248 286 D C 0.707 176.869 176.300 -0.229 0.000 1.173 286 D CA 0.715 54.545 54.000 -0.283 0.000 0.878 286 D CB -0.670 40.040 40.800 -0.150 0.000 0.919 286 D HN 0.211 nan 8.370 nan 0.000 0.513 287 T N -2.434 111.972 114.554 -0.246 0.000 3.252 287 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 287 T C 0.015 174.765 174.700 0.083 0.000 1.013 287 T CA -0.781 61.292 62.100 -0.044 0.000 0.914 287 T CB -0.541 68.362 68.868 0.059 0.000 1.131 287 T HN 0.082 nan 8.240 nan 0.000 0.529 293 P HA 0.203 nan 4.420 nan 0.000 0.271 293 P C -0.253 177.003 177.300 -0.073 0.000 1.216 293 P CA -0.230 62.776 63.100 -0.158 0.000 0.776 293 P CB 0.388 31.929 31.700 -0.264 0.000 0.881 294 G N 2.693 111.482 108.800 -0.018 0.000 2.770 294 G HA2 0.521 4.481 3.960 -0.000 0.000 0.307 294 G HA3 0.521 4.481 3.960 -0.000 0.000 0.307 294 G C -0.088 174.840 174.900 0.047 0.000 0.863 294 G CA -0.359 44.767 45.100 0.042 0.000 1.595 294 G HN 0.574 nan 8.290 nan 0.000 0.496 295 I N -1.290 119.328 120.570 0.080 0.000 3.095 295 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 295 I C -2.802 173.385 176.117 0.118 0.000 1.196 295 I CA -3.353 57.990 61.300 0.073 0.000 0.985 295 I CB 2.178 40.178 38.000 -0.000 0.000 1.250 295 I HN -0.074 nan 8.210 nan 0.000 0.446 296 P HA 0.098 nan 4.420 nan 0.000 0.256 296 P C -1.627 175.374 177.300 -0.498 0.000 1.189 296 P CA 0.804 63.874 63.100 -0.051 0.000 0.808 296 P CB -0.554 31.265 31.700 0.198 0.000 0.793 297 Y N 0.379 120.290 120.300 -0.649 0.000 2.558 297 Y HA 0.573 5.122 4.550 -0.000 0.000 0.333 297 Y C -1.374 174.305 175.900 -0.368 0.000 1.125 297 Y CA -1.366 56.323 58.100 -0.685 0.000 1.039 297 Y CB 1.300 39.538 38.460 -0.371 0.000 1.331 297 Y HN 0.044 nan 8.280 nan 0.000 0.456 298 D N 2.524 122.819 120.400 -0.174 0.000 2.181 298 D HA 0.232 4.872 4.640 -0.000 0.000 0.248 298 D C -0.871 175.456 176.300 0.046 0.000 1.020 298 D CA -0.550 53.388 54.000 -0.104 0.000 0.891 298 D CB 1.977 42.776 40.800 -0.000 0.000 1.187 298 D HN 0.691 nan 8.370 nan 0.000 0.443 299 E N 0.605 120.790 120.200 -0.026 0.000 2.344 299 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 299 E C -0.573 176.063 176.600 0.060 0.000 1.021 299 E CA -0.272 56.169 56.400 0.069 0.000 0.887 299 E CB 0.988 30.701 29.700 0.021 0.000 0.997 299 E HN 0.128 nan 8.360 nan 0.000 0.429 300 L N 1.820 123.096 121.223 0.089 0.000 2.371 300 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 300 L C -1.333 175.573 176.870 0.062 0.000 1.006 300 L CA -0.599 54.283 54.840 0.071 0.000 0.818 300 L CB 1.948 44.073 42.059 0.110 0.000 1.354 300 L HN 0.507 nan 8.230 nan 0.000 0.415 301 A N 4.906 127.759 122.820 0.055 0.000 2.269 301 A HA 0.587 4.907 4.320 -0.000 0.000 0.302 301 A C -0.459 177.166 177.584 0.068 0.000 1.266 301 A CA -0.476 51.591 52.037 0.050 0.000 0.894 301 A CB -0.371 18.650 19.000 0.036 0.000 1.147 301 A HN 0.733 nan 8.150 nan 0.000 0.537 302 L N 2.189 123.449 121.223 0.062 0.000 2.453 302 L HA 0.174 4.514 4.340 -0.000 0.000 0.261 302 L C 1.908 178.814 176.870 0.059 0.000 1.179 302 L CA -0.405 54.481 54.840 0.077 0.000 0.813 302 L CB 0.567 42.661 42.059 0.057 0.000 1.110 302 L HN 0.964 nan 8.230 nan 0.000 0.466 303 K N 2.051 122.488 120.400 0.063 0.000 2.113 303 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 303 K C 1.349 177.963 176.600 0.024 0.000 1.047 303 K CA 1.783 58.091 56.287 0.036 0.000 0.928 303 K CB -0.196 32.319 32.500 0.024 0.000 0.716 303 K HN 0.825 nan 8.250 nan 0.000 0.446 304 N N 0.474 119.189 118.700 0.025 0.000 2.482 304 N HA 0.071 4.811 4.740 -0.000 0.000 0.220 304 N C 1.042 176.559 175.510 0.011 0.000 1.255 304 N CA 0.719 53.777 53.050 0.013 0.000 0.850 304 N CB -0.916 37.577 38.487 0.010 0.000 1.127 304 N HN 0.462 nan 8.380 nan 0.000 0.475 305 G N -0.565 108.244 108.800 0.015 0.000 2.256 305 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.279 305 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.279 305 G C 0.528 175.435 174.900 0.011 0.000 0.998 305 G CA 1.317 46.425 45.100 0.013 0.000 0.720 305 G HN 1.656 nan 8.290 nan 0.000 0.521 306 S N -1.990 113.717 115.700 0.012 0.000 2.704 306 S HA 0.809 5.279 4.470 -0.000 0.000 0.305 306 S C 0.234 174.843 174.600 0.014 0.000 1.107 306 S CA 0.232 58.436 58.200 0.006 0.000 0.993 306 S CB 1.703 64.900 63.200 -0.006 0.000 1.110 306 S HN 1.513 nan 8.310 nan 0.000 0.534 307 K N 0.318 120.725 120.400 0.012 0.000 2.405 307 K HA 0.433 4.753 4.320 -0.000 0.000 0.273 307 K C 0.435 177.051 176.600 0.026 0.000 1.116 307 K CA 0.341 56.643 56.287 0.025 0.000 1.155 307 K CB -1.341 31.174 32.500 0.025 0.000 0.858 307 K HN 1.173 nan 8.250 nan 0.000 0.477 308 G N 1.135 109.961 108.800 0.043 0.000 2.473 308 G HA2 0.683 4.643 3.960 -0.000 0.000 0.321 308 G HA3 0.683 4.643 3.960 -0.000 0.000 0.321 308 G C -0.404 174.530 174.900 0.058 0.000 1.200 308 G CA -0.909 44.211 45.100 0.032 0.000 0.963 308 G HN 0.614 nan 8.290 nan 0.000 0.483 309 M N 1.060 120.661 119.600 0.002 0.000 2.294 309 M HA 0.343 4.823 4.480 -0.000 0.000 0.335 309 M C -1.445 174.855 176.300 0.001 0.000 1.079 309 M CA -0.547 54.766 55.300 0.021 0.000 0.982 309 M CB 2.595 35.055 32.600 -0.234 0.000 1.651 309 M HN 0.468 nan 8.290 nan 0.000 0.437 310 F N 4.397 124.314 119.950 -0.055 0.000 2.313 310 F HA 0.501 5.028 4.527 -0.000 0.000 0.369 310 F C -0.945 174.745 175.800 -0.184 0.000 1.109 310 F CA -0.712 57.212 58.000 -0.127 0.000 1.132 310 F CB 0.595 39.560 39.000 -0.058 0.000 1.291 310 F HN 0.207 nan 8.300 nan 0.000 0.496 311 V N 7.028 126.661 119.914 -0.469 0.000 2.385 311 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 311 V C -0.282 175.519 176.094 -0.488 0.000 1.043 311 V CA -0.759 61.277 62.300 -0.439 0.000 0.906 311 V CB -0.180 31.429 31.823 -0.356 0.000 0.995 311 V HN 0.457 nan 8.190 nan 0.000 0.467 312 Y N 4.827 124.953 120.300 -0.291 0.000 2.652 312 Y HA 0.144 4.694 4.550 -0.000 0.000 0.344 312 Y C 1.001 176.776 175.900 -0.208 0.000 1.254 312 Y CA -0.221 57.671 58.100 -0.347 0.000 1.480 312 Y CB 0.062 38.122 38.460 -0.666 0.000 1.345 312 Y HN 0.444 nan 8.280 nan 0.000 0.617 313 L N -0.664 120.606 121.223 0.078 0.000 2.658 313 L HA 0.258 4.598 4.340 -0.000 0.000 0.201 313 L C 0.145 177.179 176.870 0.273 0.000 1.050 313 L CA 0.086 55.005 54.840 0.132 0.000 0.893 313 L CB 0.512 42.585 42.059 0.022 0.000 1.503 313 L HN 0.554 nan 8.230 nan 0.000 0.485 314 Q N 0.407 120.338 119.800 0.218 0.000 2.456 314 Q HA 0.422 4.762 4.340 -0.000 0.000 0.284 314 Q C -1.641 174.490 176.000 0.218 0.000 1.061 314 Q CA -0.555 55.388 55.803 0.234 0.000 0.799 314 Q CB 3.130 31.944 28.738 0.126 0.000 1.445 314 Q HN 0.130 nan 8.270 nan 0.000 0.411 315 E N 3.336 123.671 120.200 0.226 0.000 2.304 315 E HA 0.504 4.854 4.350 -0.000 0.000 0.277 315 E C -1.684 174.993 176.600 0.130 0.000 0.898 315 E CA -0.448 56.062 56.400 0.183 0.000 0.764 315 E CB 1.648 31.502 29.700 0.256 0.000 1.216 315 E HN 0.600 nan 8.360 nan 0.000 0.419 316 M N 3.346 123.013 119.600 0.110 0.000 2.591 316 M HA 0.517 4.997 4.480 -0.000 0.000 0.306 316 M C -0.743 175.622 176.300 0.109 0.000 1.190 316 M CA -0.879 54.485 55.300 0.107 0.000 0.889 316 M CB 2.461 35.130 32.600 0.114 0.000 1.728 316 M HN 0.596 nan 8.290 nan 0.000 0.458 317 K N -0.428 119.972 120.400 0.002 0.000 2.469 317 K HA 0.802 5.122 4.320 -0.000 0.000 0.268 317 K C -0.917 175.419 176.600 -0.439 0.000 1.027 317 K CA -0.836 55.256 56.287 -0.324 0.000 0.893 317 K CB 1.892 33.846 32.500 -0.911 0.000 1.460 317 K HN 0.673 nan 8.250 nan 0.000 0.449 318 T N -1.428 112.724 114.554 -0.670 0.000 2.945 318 T HA 0.540 4.890 4.350 -0.000 0.000 0.286 318 T C -2.604 171.822 174.700 -0.457 0.000 1.025 318 T CA -2.082 59.533 62.100 -0.808 0.000 1.039 318 T CB 1.401 69.682 68.868 -0.979 0.000 1.068 318 T HN 0.337 nan 8.240 nan 0.000 0.497 319 P HA 0.296 nan 4.420 nan 0.000 0.272 319 P C -2.569 174.639 177.300 -0.153 0.000 1.230 319 P CA -1.236 61.744 63.100 -0.200 0.000 0.788 319 P CB -0.611 31.011 31.700 -0.131 0.000 0.949 320 P HA -0.029 nan 4.420 nan 0.000 0.258 320 P C -0.748 176.563 177.300 0.019 0.000 1.172 320 P CA 0.993 64.099 63.100 0.010 0.000 0.762 320 P CB 0.023 31.738 31.700 0.025 0.000 0.764 321 L N 4.662 125.891 121.223 0.011 0.000 2.289 321 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 321 L C 0.452 177.293 176.870 -0.048 0.000 1.049 321 L CA -0.939 53.911 54.840 0.016 0.000 0.804 321 L CB 0.739 42.818 42.059 0.033 0.000 1.195 321 L HN 0.198 nan 8.230 nan 0.000 0.428 322 I N 4.439 124.980 120.570 -0.048 0.000 2.337 322 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 322 I C -0.031 175.909 176.117 -0.295 0.000 1.046 322 I CA -0.084 61.082 61.300 -0.222 0.000 1.324 322 I CB 0.770 38.686 38.000 -0.139 0.000 1.409 322 I HN 0.376 nan 8.210 nan 0.000 0.494 323 I N 6.290 126.573 120.570 -0.478 0.000 2.433 323 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 323 I C 0.629 176.515 176.117 -0.385 0.000 1.001 323 I CA -0.093 60.933 61.300 -0.457 0.000 1.119 323 I CB 1.508 39.169 38.000 -0.564 0.000 1.289 323 I HN 0.747 nan 8.210 nan 0.000 0.438 324 R N 3.335 123.673 120.500 -0.269 0.000 3.151 324 R HA 0.974 5.314 4.340 -0.000 0.000 0.231 324 R C 0.274 176.564 176.300 -0.017 0.000 1.511 324 R CA -0.313 55.707 56.100 -0.133 0.000 1.047 324 R CB -0.465 29.791 30.300 -0.072 0.000 1.565 324 R HN 0.824 nan 8.270 nan 0.000 0.513 325 G N 0.000 108.814 108.800 0.023 0.000 5.446 325 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 325 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 325 G CA 0.000 45.127 45.100 0.045 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925