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 2j60_1_B DATA FIRST_RESID 64 DATA SEQUENCE QEGPRNcREL LSQGATLSGW YHLCLPEGRA LPVFcDMDTE GGGWLVFQRR DATA SEQUENCE QDGSVDFFRS WSSYRAGFGN QESEFWLGNE NLHQLTLQGN WELRVELEDF DATA SEQUENCE NGNRTFAHYA TFRLLGEVDH YQLALGKFSE GTAGDSLSLH SGRPFTTYDA DATA SEQUENCE DHDSSNSNcA VIVHGAWWYA ScYRSNLNGR YAVSEAAAHK YGIDWASGRG DATA SEQUENCE VGHPYRRVRM MLR 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 64 Q HA 0.000 nan 4.340 nan 0.000 0.214 64 Q C 0.000 176.013 176.000 0.021 0.000 1.003 64 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 64 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 65 E N 0.485 120.700 120.200 0.025 0.000 2.435 65 E HA 0.733 5.077 4.350 -0.011 0.000 0.272 65 E C 0.024 176.640 176.600 0.026 0.000 1.031 65 E CA -0.272 56.140 56.400 0.020 0.000 0.872 65 E CB 0.950 30.657 29.700 0.013 0.000 1.588 65 E HN 0.659 nan 8.360 nan 0.000 0.460 66 G N -0.533 108.278 108.800 0.019 0.000 2.483 66 G HA2 0.211 4.164 3.960 -0.011 0.000 0.521 66 G HA3 0.211 4.164 3.960 -0.011 0.000 0.521 66 G C -2.721 172.191 174.900 0.020 0.000 1.278 66 G CA -0.151 44.963 45.100 0.022 0.000 0.965 66 G HN 1.021 nan 8.290 nan 0.000 0.504 67 P HA 0.461 nan 4.420 nan 0.000 0.277 67 P C 0.161 177.474 177.300 0.021 0.000 1.240 67 P CA -0.317 62.785 63.100 0.002 0.000 0.798 67 P CB 1.093 32.782 31.700 -0.019 0.000 0.979 68 R N 0.807 121.314 120.500 0.013 0.000 2.335 68 R HA 0.171 4.504 4.340 -0.011 0.000 0.210 68 R C 0.239 176.598 176.300 0.099 0.000 0.892 68 R CA 0.181 56.311 56.100 0.050 0.000 1.048 68 R CB -0.023 30.300 30.300 0.040 0.000 1.067 68 R HN 0.687 nan 8.270 nan 0.000 0.524 69 N N -3.281 115.447 118.700 0.046 0.000 3.179 69 N HA 0.083 4.817 4.740 -0.011 0.000 0.250 69 N C -0.210 175.282 175.510 -0.030 0.000 1.507 69 N CA -0.807 52.289 53.050 0.077 0.000 0.883 69 N CB 0.363 38.846 38.487 -0.007 0.000 1.435 69 N HN -0.252 nan 8.380 nan 0.000 0.532 70 c N -0.924 117.656 118.600 -0.033 0.000 2.464 70 c HA 0.221 4.784 4.570 -0.011 0.000 0.278 70 c C 2.463 176.448 174.090 -0.175 0.000 1.375 70 c CA 0.381 56.641 56.329 -0.116 0.000 1.761 70 c CB -1.256 41.221 42.510 -0.055 0.000 1.944 70 c HN 0.724 nan 8.230 nan 0.000 0.509 71 R N 1.125 121.512 120.500 -0.189 0.000 2.075 71 R HA -0.143 4.190 4.340 -0.011 0.000 0.232 71 R C 2.151 178.343 176.300 -0.180 0.000 1.126 71 R CA 1.456 57.430 56.100 -0.211 0.000 0.963 71 R CB -0.246 29.896 30.300 -0.262 0.000 0.858 71 R HN 0.583 nan 8.270 nan 0.000 0.435 72 E N 0.269 120.370 120.200 -0.166 0.000 2.097 72 E HA -0.233 4.110 4.350 -0.011 0.000 0.196 72 E C 1.875 178.392 176.600 -0.139 0.000 1.000 72 E CA 1.374 57.693 56.400 -0.135 0.000 0.804 72 E CB -0.046 29.588 29.700 -0.110 0.000 0.740 72 E HN 0.308 nan 8.360 nan 0.000 0.454 73 L N 0.001 121.117 121.223 -0.179 0.000 2.056 73 L HA -0.164 4.170 4.340 -0.011 0.000 0.207 73 L C 2.466 179.202 176.870 -0.224 0.000 1.078 73 L CA 0.428 55.126 54.840 -0.237 0.000 0.749 73 L CB -0.295 41.516 42.059 -0.412 0.000 0.901 73 L HN 0.287 nan 8.230 nan 0.000 0.433 74 L N -0.782 120.313 121.223 -0.213 0.000 2.046 74 L HA -0.197 4.136 4.340 -0.011 0.000 0.208 74 L C 2.544 179.341 176.870 -0.122 0.000 1.077 74 L CA 1.775 56.517 54.840 -0.163 0.000 0.747 74 L CB -0.604 41.365 42.059 -0.150 0.000 0.896 74 L HN 0.084 nan 8.230 nan 0.000 0.432 75 S N -0.722 114.905 115.700 -0.121 0.000 2.399 75 S HA -0.117 4.346 4.470 -0.011 0.000 0.231 75 S C 1.420 175.972 174.600 -0.081 0.000 1.022 75 S CA 0.892 59.034 58.200 -0.097 0.000 0.983 75 S CB -0.199 62.941 63.200 -0.100 0.000 0.803 75 S HN 0.534 nan 8.310 nan 0.000 0.480 76 Q N -0.032 119.716 119.800 -0.086 0.000 2.217 76 Q HA 0.315 4.649 4.340 -0.011 0.000 0.226 76 Q C 1.169 177.133 176.000 -0.060 0.000 0.875 76 Q CA 0.391 56.154 55.803 -0.067 0.000 0.974 76 Q CB 0.114 28.814 28.738 -0.064 0.000 1.079 76 Q HN 0.582 nan 8.270 nan 0.000 0.463 77 G N 0.538 109.300 108.800 -0.064 0.000 2.176 77 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.253 77 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.253 77 G C 0.395 175.270 174.900 -0.043 0.000 0.979 77 G CA 0.015 45.087 45.100 -0.046 0.000 0.641 77 G HN 0.535 nan 8.290 nan 0.000 0.530 78 A N 1.272 124.044 122.820 -0.081 0.000 2.666 78 A HA 0.623 4.937 4.320 -0.011 0.000 0.301 78 A C 1.509 179.045 177.584 -0.079 0.000 1.470 78 A CA 1.420 53.409 52.037 -0.080 0.000 1.159 78 A CB -0.289 18.553 19.000 -0.263 0.000 1.116 78 A HN 1.338 nan 8.150 nan 0.000 0.548 79 T N 0.086 114.633 114.554 -0.012 0.000 3.060 79 T HA 0.293 4.637 4.350 -0.011 0.000 0.249 79 T C 0.361 175.073 174.700 0.020 0.000 1.079 79 T CA 0.086 62.180 62.100 -0.010 0.000 1.013 79 T CB -0.424 68.440 68.868 -0.006 0.000 0.975 79 T HN 0.370 nan 8.240 nan 0.000 0.518 80 L N 2.327 123.589 121.223 0.064 0.000 2.275 80 L HA 0.488 4.821 4.340 -0.011 0.000 0.288 80 L C 0.031 176.950 176.870 0.083 0.000 1.046 80 L CA -0.889 53.993 54.840 0.069 0.000 0.805 80 L CB 1.352 43.450 42.059 0.065 0.000 1.193 80 L HN 0.038 nan 8.230 nan 0.000 0.426 81 S N 1.623 117.332 115.700 0.014 0.000 2.572 81 S HA 0.650 5.113 4.470 -0.011 0.000 0.279 81 S C 0.515 174.964 174.600 -0.252 0.000 1.341 81 S CA 0.152 58.280 58.200 -0.120 0.000 1.043 81 S CB 1.278 64.452 63.200 -0.043 0.000 0.887 81 S HN 0.964 nan 8.310 nan 0.000 0.516 82 G N 0.865 109.238 108.800 -0.711 0.000 2.341 82 G HA2 0.253 4.206 3.960 -0.011 0.000 0.293 82 G HA3 0.253 4.206 3.960 -0.011 0.000 0.293 82 G C -2.216 172.244 174.900 -0.733 0.000 1.298 82 G CA -1.158 43.568 45.100 -0.624 0.000 0.868 82 G HN 0.574 nan 8.290 nan 0.000 0.540 83 W N 0.406 121.486 121.300 -0.365 0.000 2.322 83 W HA 0.718 5.373 4.660 -0.008 0.000 0.307 83 W C -0.413 175.887 176.519 -0.365 0.000 1.220 83 W CA 0.010 57.244 57.345 -0.186 0.000 1.210 83 W CB 0.880 30.316 29.460 -0.041 0.000 1.223 83 W HN 0.480 nan 8.180 nan 0.000 0.511 84 Y N 0.743 121.168 120.300 0.209 0.000 2.634 84 Y HA 0.351 4.895 4.550 -0.011 0.000 0.340 84 Y C -0.245 175.869 175.900 0.357 0.000 1.058 84 Y CA -1.357 56.864 58.100 0.202 0.000 1.081 84 Y CB 1.539 40.030 38.460 0.052 0.000 1.295 84 Y HN 0.137 nan 8.280 nan 0.000 0.487 85 H N 1.288 120.494 119.070 0.227 0.000 2.556 85 H HA 0.402 4.951 4.556 -0.011 0.000 0.310 85 H C -0.886 174.510 175.328 0.114 0.000 1.057 85 H CA -0.689 55.444 56.048 0.142 0.000 1.264 85 H CB 0.660 30.477 29.762 0.091 0.000 1.404 85 H HN 0.288 nan 8.280 nan 0.000 0.462 86 L N 1.593 122.916 121.223 0.167 0.000 2.454 86 L HA 0.250 4.584 4.340 -0.011 0.000 0.256 86 L C 0.170 177.091 176.870 0.084 0.000 1.136 86 L CA -0.323 54.581 54.840 0.106 0.000 0.804 86 L CB 1.053 43.161 42.059 0.080 0.000 1.181 86 L HN 0.663 nan 8.230 nan 0.000 0.469 87 C N 2.928 122.266 119.300 0.063 0.000 2.301 87 C HA 0.518 4.971 4.460 -0.011 0.000 0.323 87 C C -0.001 175.010 174.990 0.034 0.000 1.265 87 C CA -0.998 58.048 59.018 0.047 0.000 1.503 87 C CB -0.773 26.994 27.740 0.044 0.000 2.195 87 C HN 0.574 nan 8.230 nan 0.000 0.477 88 L N 7.965 129.201 121.223 0.023 0.000 2.416 88 L HA 0.260 4.594 4.340 -0.011 0.000 0.272 88 L C -1.183 175.695 176.870 0.014 0.000 1.161 88 L CA -1.135 53.713 54.840 0.014 0.000 0.845 88 L CB 0.844 42.903 42.059 -0.001 0.000 1.119 88 L HN 0.479 nan 8.230 nan 0.000 0.464 89 P HA -0.205 nan 4.420 nan 0.000 0.225 89 P C 0.619 177.924 177.300 0.008 0.000 1.141 89 P CA 1.149 64.254 63.100 0.010 0.000 0.774 89 P CB 0.033 31.736 31.700 0.006 0.000 0.760 90 E N -2.316 117.890 120.200 0.009 0.000 2.481 90 E HA 0.261 4.605 4.350 -0.011 0.000 0.198 90 E C 1.171 177.779 176.600 0.013 0.000 1.027 90 E CA 0.415 56.822 56.400 0.012 0.000 0.900 90 E CB -0.432 29.276 29.700 0.014 0.000 0.993 90 E HN 0.080 nan 8.360 nan 0.000 0.482 91 G N 1.909 110.718 108.800 0.014 0.000 2.141 91 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.231 91 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.231 91 G C 0.047 174.958 174.900 0.019 0.000 0.984 91 G CA 0.119 45.229 45.100 0.017 0.000 0.660 91 G HN 0.329 nan 8.290 nan 0.000 0.525 92 R N 0.507 121.017 120.500 0.016 0.000 2.346 92 R HA 0.722 5.055 4.340 -0.011 0.000 0.311 92 R C 0.615 176.922 176.300 0.013 0.000 0.983 92 R CA 0.133 56.240 56.100 0.012 0.000 0.880 92 R CB 0.799 31.102 30.300 0.005 0.000 1.100 92 R HN 0.608 nan 8.270 nan 0.000 0.453 93 A N 4.299 127.130 122.820 0.017 0.000 2.388 93 A HA 0.401 4.714 4.320 -0.011 0.000 0.257 93 A C -1.046 176.507 177.584 -0.051 0.000 1.095 93 A CA -0.473 51.577 52.037 0.022 0.000 0.791 93 A CB 0.673 19.723 19.000 0.083 0.000 1.029 93 A HN 0.613 nan 8.150 nan 0.000 0.489 94 L N 4.222 125.401 121.223 -0.072 0.000 2.446 94 L HA 0.540 4.874 4.340 -0.011 0.000 0.268 94 L C -2.755 174.028 176.870 -0.144 0.000 0.975 94 L CA -1.726 53.048 54.840 -0.110 0.000 0.848 94 L CB 2.108 44.139 42.059 -0.048 0.000 1.225 94 L HN 0.338 nan 8.230 nan 0.000 0.410 95 P HA 0.277 nan 4.420 nan 0.000 0.267 95 P C -1.094 176.339 177.300 0.222 0.000 1.205 95 P CA 0.008 63.043 63.100 -0.108 0.000 0.765 95 P CB 0.983 32.552 31.700 -0.218 0.000 0.828 96 V N 1.100 121.207 119.914 0.321 0.000 3.130 96 V HA 0.625 4.738 4.120 -0.011 0.000 0.310 96 V C -1.254 174.682 176.094 -0.264 0.000 1.158 96 V CA -1.234 61.144 62.300 0.129 0.000 1.029 96 V CB 2.143 34.009 31.823 0.071 0.000 1.057 96 V HN 0.291 nan 8.190 nan 0.000 0.436 97 F N 2.279 121.691 119.950 -0.898 0.000 2.415 97 F HA 0.737 5.256 4.527 -0.012 0.000 0.348 97 F C -0.006 175.616 175.800 -0.297 0.000 1.119 97 F CA -0.376 57.018 58.000 -1.010 0.000 1.069 97 F CB 0.728 38.941 39.000 -1.311 0.000 1.124 97 F HN 0.754 nan 8.300 nan 0.000 0.472 98 c N 5.577 123.848 118.600 -0.549 0.000 2.281 98 c HA 0.260 4.823 4.570 -0.011 0.000 0.325 98 c C -0.305 173.571 174.090 -0.357 0.000 1.282 98 c CA -0.899 55.282 56.329 -0.247 0.000 1.640 98 c CB 0.267 42.671 42.510 -0.177 0.000 2.288 98 c HN 0.670 nan 8.230 nan 0.000 0.507 99 D N 3.798 124.221 120.400 0.038 0.000 2.365 99 D HA 0.202 4.835 4.640 -0.011 0.000 0.237 99 D C 0.523 176.906 176.300 0.139 0.000 1.190 99 D CA -0.189 53.907 54.000 0.160 0.000 0.867 99 D CB 0.726 41.709 40.800 0.305 0.000 1.050 99 D HN 0.375 nan 8.370 nan 0.000 0.491 100 M N 2.506 122.139 119.600 0.055 0.000 2.431 100 M HA 0.103 4.576 4.480 -0.011 0.000 0.237 100 M C -0.038 176.298 176.300 0.060 0.000 1.130 100 M CA 0.055 55.373 55.300 0.029 0.000 1.002 100 M CB 0.157 32.744 32.600 -0.021 0.000 1.524 100 M HN 0.310 nan 8.290 nan 0.000 0.482 101 D N -0.821 119.641 120.400 0.104 0.000 2.602 101 D HA 0.062 4.695 4.640 -0.011 0.000 0.284 101 D C 0.346 176.714 176.300 0.112 0.000 1.065 101 D CA 0.504 54.556 54.000 0.086 0.000 0.923 101 D CB -0.131 40.709 40.800 0.068 0.000 1.373 101 D HN 0.062 nan 8.370 nan 0.000 0.492 102 T N 3.141 117.779 114.554 0.141 0.000 2.831 102 T HA -0.015 4.328 4.350 -0.011 0.000 0.291 102 T C 0.384 175.224 174.700 0.232 0.000 0.981 102 T CA 0.520 62.678 62.100 0.097 0.000 1.174 102 T CB 0.372 69.210 68.868 -0.050 0.000 0.929 102 T HN 0.067 nan 8.240 nan 0.000 0.532 103 E N 1.859 122.136 120.200 0.129 0.000 2.440 103 E HA -0.293 4.051 4.350 -0.011 0.000 0.246 103 E C 1.148 177.859 176.600 0.186 0.000 1.165 103 E CA 1.241 57.743 56.400 0.170 0.000 0.726 103 E CB -1.654 28.217 29.700 0.284 0.000 1.271 103 E HN 1.259 nan 8.360 nan 0.000 0.397 104 G N -1.615 107.253 108.800 0.113 0.000 2.308 104 G HA2 -0.075 3.878 3.960 -0.011 0.000 0.221 104 G HA3 -0.075 3.878 3.960 -0.011 0.000 0.221 104 G C 0.737 175.665 174.900 0.045 0.000 1.032 104 G CA 0.707 45.836 45.100 0.049 0.000 0.623 104 G HN 1.592 nan 8.290 nan 0.000 0.506 105 G N -1.406 107.471 108.800 0.128 0.000 2.663 105 G HA2 0.524 4.477 3.960 -0.011 0.000 0.686 105 G HA3 0.524 4.477 3.960 -0.011 0.000 0.686 105 G C 1.213 176.065 174.900 -0.080 0.000 1.288 105 G CA 1.126 46.290 45.100 0.106 0.000 0.836 105 G HN 2.579 nan 8.290 nan 0.000 0.584 106 G N -1.961 106.802 108.800 -0.062 0.000 2.138 106 G HA2 -0.087 3.867 3.960 -0.011 0.000 0.193 106 G HA3 -0.087 3.867 3.960 -0.011 0.000 0.193 106 G C 0.266 175.058 174.900 -0.180 0.000 0.998 106 G CA 0.651 45.642 45.100 -0.183 0.000 0.668 106 G HN 1.532 nan 8.290 nan 0.000 0.516 107 W N 0.269 121.576 121.300 0.012 0.000 2.322 107 W HA 0.661 5.309 4.660 -0.019 0.000 0.307 107 W C 0.761 177.337 176.519 0.096 0.000 1.220 107 W CA -0.878 56.509 57.345 0.071 0.000 1.210 107 W CB 0.832 30.337 29.460 0.074 0.000 1.223 107 W HN 0.196 nan 8.180 nan 0.000 0.511 108 L N 4.939 126.392 121.223 0.382 0.000 2.278 108 L HA 0.362 4.696 4.340 -0.011 0.000 0.287 108 L C -0.381 176.689 176.870 0.332 0.000 1.072 108 L CA -0.468 54.554 54.840 0.303 0.000 0.819 108 L CB 0.316 42.556 42.059 0.301 0.000 1.176 108 L HN 0.145 nan 8.230 nan 0.000 0.435 109 V N 6.778 126.865 119.914 0.289 0.000 2.408 109 V HA 0.050 4.164 4.120 -0.011 0.000 0.267 109 V C 0.553 176.806 176.094 0.265 0.000 1.047 109 V CA -0.064 62.353 62.300 0.196 0.000 0.937 109 V CB 0.705 32.636 31.823 0.180 0.000 0.999 109 V HN 0.798 nan 8.190 nan 0.000 0.472 110 F N 1.809 121.787 119.950 0.047 0.000 2.704 110 F HA 0.499 5.019 4.527 -0.012 0.000 0.304 110 F C 0.488 176.227 175.800 -0.101 0.000 1.094 110 F CA -0.098 57.899 58.000 -0.006 0.000 1.275 110 F CB 0.391 39.227 39.000 -0.273 0.000 1.073 110 F HN 0.431 nan 8.300 nan 0.000 0.586 111 Q N 1.826 121.271 119.800 -0.592 0.000 2.340 111 Q HA 0.494 4.827 4.340 -0.011 0.000 0.276 111 Q C -1.751 173.856 176.000 -0.655 0.000 1.048 111 Q CA -0.577 54.927 55.803 -0.499 0.000 0.832 111 Q CB 2.987 31.658 28.738 -0.111 0.000 1.373 111 Q HN 0.554 nan 8.270 nan 0.000 0.409 112 R N 2.235 122.306 120.500 -0.715 0.000 2.566 112 R HA 0.534 4.867 4.340 -0.011 0.000 0.271 112 R C -1.373 174.747 176.300 -0.300 0.000 1.071 112 R CA -0.521 55.259 56.100 -0.534 0.000 0.915 112 R CB 1.263 31.162 30.300 -0.668 0.000 1.228 112 R HN 0.520 nan 8.270 nan 0.000 0.449 113 R N 2.651 123.025 120.500 -0.210 0.000 2.686 113 R HA 0.254 4.587 4.340 -0.011 0.000 0.286 113 R C -0.226 176.052 176.300 -0.036 0.000 0.969 113 R CA -0.602 55.424 56.100 -0.123 0.000 0.898 113 R CB 1.901 32.141 30.300 -0.100 0.000 1.183 113 R HN 0.943 nan 8.270 nan 0.000 0.456 114 Q N -0.627 119.148 119.800 -0.042 0.000 1.784 114 Q HA 0.083 4.416 4.340 -0.011 0.000 0.191 114 Q C -0.413 175.528 176.000 -0.098 0.000 0.694 114 Q CA 0.196 55.994 55.803 -0.008 0.000 0.794 114 Q CB 0.594 29.318 28.738 -0.023 0.000 1.209 114 Q HN 0.517 nan 8.270 nan 0.000 0.406 115 D N -1.122 118.990 120.400 -0.479 0.000 2.520 115 D HA 0.148 4.781 4.640 -0.011 0.000 0.386 115 D C 1.062 176.865 176.300 -0.827 0.000 1.267 115 D CA 0.541 54.220 54.000 -0.535 0.000 0.958 115 D CB -0.056 40.646 40.800 -0.163 0.000 1.462 115 D HN 0.426 nan 8.370 nan 0.000 0.438 116 G N 0.776 108.854 108.800 -1.205 0.000 2.162 116 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.260 116 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.260 116 G C 1.193 176.033 174.900 -0.100 0.000 0.976 116 G CA 1.106 45.865 45.100 -0.568 0.000 0.655 116 G HN 0.996 nan 8.290 nan 0.000 0.533 117 S N -1.635 114.018 115.700 -0.079 0.000 2.481 117 S HA 0.388 4.851 4.470 -0.011 0.000 0.231 117 S C 0.842 175.505 174.600 0.105 0.000 0.996 117 S CA 0.969 59.185 58.200 0.027 0.000 0.942 117 S CB 0.481 63.695 63.200 0.022 0.000 0.768 117 S HN 0.948 nan 8.310 nan 0.000 0.520 118 V N 2.467 122.498 119.914 0.195 0.000 2.495 118 V HA 0.388 4.502 4.120 -0.011 0.000 0.298 118 V C -0.527 175.768 176.094 0.334 0.000 1.031 118 V CA -1.058 61.392 62.300 0.251 0.000 0.871 118 V CB 1.617 33.636 31.823 0.327 0.000 0.988 118 V HN 0.221 nan 8.190 nan 0.000 0.432 119 D N 2.555 123.065 120.400 0.184 0.000 2.371 119 D HA 0.148 4.782 4.640 -0.011 0.000 0.256 119 D C 0.122 176.484 176.300 0.104 0.000 1.193 119 D CA 0.235 54.348 54.000 0.189 0.000 0.881 119 D CB 0.734 41.584 40.800 0.083 0.000 1.143 119 D HN 0.381 nan 8.370 nan 0.000 0.473 120 F N 2.836 122.892 119.950 0.176 0.000 2.695 120 F HA 0.203 4.724 4.527 -0.010 0.000 0.303 120 F C 0.710 176.649 175.800 0.231 0.000 1.091 120 F CA -0.534 57.605 58.000 0.232 0.000 1.300 120 F CB 0.017 39.248 39.000 0.386 0.000 1.071 120 F HN 0.297 nan 8.300 nan 0.000 0.578 121 F N 3.727 123.734 119.950 0.095 0.000 2.619 121 F HA 0.343 4.864 4.527 -0.011 0.000 0.350 121 F C 0.435 176.303 175.800 0.113 0.000 1.259 121 F CA -0.558 57.428 58.000 -0.023 0.000 1.204 121 F CB -0.629 38.127 39.000 -0.407 0.000 1.556 121 F HN -0.200 nan 8.300 nan 0.000 0.650 122 R N 1.464 121.954 120.500 -0.018 0.000 2.912 122 R HA 0.493 4.826 4.340 -0.011 0.000 0.262 122 R C -0.089 176.071 176.300 -0.234 0.000 1.057 122 R CA -0.768 55.245 56.100 -0.146 0.000 0.981 122 R CB 1.617 31.542 30.300 -0.624 0.000 1.201 122 R HN 0.461 nan 8.270 nan 0.000 0.484 123 S N -0.280 115.224 115.700 -0.327 0.000 2.645 123 S HA 0.078 4.542 4.470 -0.011 0.000 0.266 123 S C 1.125 175.678 174.600 -0.077 0.000 1.258 123 S CA -0.885 57.009 58.200 -0.510 0.000 0.990 123 S CB 0.894 63.954 63.200 -0.234 0.000 0.967 123 S HN 0.802 nan 8.310 nan 0.000 0.556 124 W N 1.739 122.926 121.300 -0.188 0.000 2.304 124 W HA -0.264 4.390 4.660 -0.011 0.000 0.315 124 W C 2.219 178.807 176.519 0.116 0.000 1.233 124 W CA 2.732 60.097 57.345 0.033 0.000 1.261 124 W CB -0.976 28.504 29.460 0.033 0.000 1.150 124 W HN 0.934 nan 8.180 nan 0.000 0.494 125 S N -0.197 115.616 115.700 0.189 0.000 2.402 125 S HA -0.153 4.311 4.470 -0.011 0.000 0.229 125 S C 1.883 176.500 174.600 0.028 0.000 1.021 125 S CA 1.463 59.728 58.200 0.109 0.000 0.974 125 S CB -0.626 62.657 63.200 0.140 0.000 0.800 125 S HN 0.154 nan 8.310 nan 0.000 0.484 126 S N 0.759 116.461 115.700 0.004 0.000 2.355 126 S HA 0.051 4.514 4.470 -0.011 0.000 0.222 126 S C 1.530 176.164 174.600 0.056 0.000 1.031 126 S CA 1.076 59.265 58.200 -0.018 0.000 0.993 126 S CB -0.588 62.486 63.200 -0.211 0.000 0.859 126 S HN 0.635 nan 8.310 nan 0.000 0.453 127 Y N 1.613 121.915 120.300 0.004 0.000 2.333 127 Y HA -0.025 4.519 4.550 -0.011 0.000 0.290 127 Y C 2.552 178.362 175.900 -0.150 0.000 1.144 127 Y CA 1.155 59.238 58.100 -0.030 0.000 1.228 127 Y CB -0.129 38.200 38.460 -0.218 0.000 0.985 127 Y HN 0.115 nan 8.280 nan 0.000 0.542 128 R N -0.009 120.391 120.500 -0.167 0.000 2.075 128 R HA -0.104 4.229 4.340 -0.011 0.000 0.232 128 R C 2.097 178.333 176.300 -0.106 0.000 1.126 128 R CA 1.308 57.255 56.100 -0.254 0.000 0.963 128 R CB -0.302 29.916 30.300 -0.136 0.000 0.858 128 R HN 0.244 nan 8.270 nan 0.000 0.435 129 A N -0.021 122.789 122.820 -0.016 0.000 2.147 129 A HA 0.315 4.629 4.320 -0.011 0.000 0.211 129 A C 0.679 178.265 177.584 0.004 0.000 1.160 129 A CA 0.671 52.708 52.037 -0.000 0.000 0.781 129 A CB -0.013 19.000 19.000 0.022 0.000 0.842 129 A HN 0.607 nan 8.150 nan 0.000 0.475 130 G N -1.266 107.572 108.800 0.064 0.000 2.712 130 G HA2 0.243 4.196 3.960 -0.011 0.000 0.686 130 G HA3 0.243 4.196 3.960 -0.011 0.000 0.686 130 G C -0.490 174.454 174.900 0.075 0.000 1.321 130 G CA -0.309 44.804 45.100 0.023 0.000 0.813 130 G HN 1.747 nan 8.290 nan 0.000 0.599 131 F N -1.421 118.505 119.950 -0.040 0.000 2.741 131 F HA 0.933 5.454 4.527 -0.010 0.000 0.313 131 F C 0.667 176.437 175.800 -0.049 0.000 1.153 131 F CA -0.047 57.890 58.000 -0.104 0.000 0.931 131 F CB 1.078 39.941 39.000 -0.228 0.000 1.335 131 F HN 2.438 nan 8.300 nan 0.000 0.460 132 G N 1.435 110.338 108.800 0.172 0.000 2.306 132 G HA2 0.252 4.205 3.960 -0.011 0.000 0.262 132 G HA3 0.252 4.205 3.960 -0.011 0.000 0.262 132 G C -2.330 172.624 174.900 0.090 0.000 1.263 132 G CA -0.492 44.705 45.100 0.162 0.000 1.088 132 G HN 1.235 nan 8.290 nan 0.000 0.489 133 N N -0.144 118.636 118.700 0.134 0.000 2.430 133 N HA 0.415 5.148 4.740 -0.011 0.000 0.290 133 N C 0.888 176.415 175.510 0.029 0.000 1.063 133 N CA -0.411 52.658 53.050 0.033 0.000 0.883 133 N CB 2.019 40.545 38.487 0.064 0.000 1.465 133 N HN 0.624 nan 8.380 nan 0.000 0.493 134 Q N 1.154 120.781 119.800 -0.289 0.000 2.226 134 Q HA -0.090 4.244 4.340 -0.011 0.000 0.204 134 Q C 0.429 176.426 176.000 -0.005 0.000 0.975 134 Q CA 1.350 56.805 55.803 -0.580 0.000 0.866 134 Q CB 0.301 28.177 28.738 -1.437 0.000 0.915 134 Q HN 0.690 nan 8.270 nan 0.000 0.440 135 E N -0.367 119.832 120.200 -0.001 0.000 2.216 135 E HA -0.088 4.255 4.350 -0.011 0.000 0.192 135 E C 1.430 178.123 176.600 0.154 0.000 0.988 135 E CA 1.110 57.564 56.400 0.090 0.000 0.834 135 E CB 0.335 30.054 29.700 0.031 0.000 0.772 135 E HN 0.291 nan 8.360 nan 0.000 0.479 136 S N -0.276 115.534 115.700 0.183 0.000 3.576 136 S HA 0.178 4.642 4.470 -0.011 0.000 0.179 136 S C 0.086 174.845 174.600 0.264 0.000 0.977 136 S CA -0.753 57.554 58.200 0.180 0.000 1.189 136 S CB 0.392 63.658 63.200 0.110 0.000 1.443 136 S HN -0.083 nan 8.310 nan 0.000 0.874 137 E N 0.990 121.343 120.200 0.255 0.000 2.214 137 E HA 0.680 5.024 4.350 -0.011 0.000 0.274 137 E C -1.342 175.505 176.600 0.412 0.000 0.977 137 E CA -0.732 55.824 56.400 0.261 0.000 0.827 137 E CB 1.671 31.569 29.700 0.330 0.000 1.130 137 E HN 0.554 nan 8.360 nan 0.000 0.394 138 F N -1.148 118.998 119.950 0.326 0.000 2.741 138 F HA 0.488 5.008 4.527 -0.011 0.000 0.311 138 F C -1.920 173.958 175.800 0.130 0.000 1.149 138 F CA -1.257 56.800 58.000 0.095 0.000 0.930 138 F CB 1.154 40.197 39.000 0.071 0.000 1.312 138 F HN 0.521 nan 8.300 nan 0.000 0.450 139 W N 5.097 126.170 121.300 -0.378 0.000 2.538 139 W HA 0.419 5.073 4.660 -0.012 0.000 0.322 139 W C -0.344 176.115 176.519 -0.101 0.000 1.028 139 W CA -0.961 56.214 57.345 -0.285 0.000 1.228 139 W CB 2.150 31.130 29.460 -0.799 0.000 1.356 139 W HN 0.861 nan 8.180 nan 0.000 0.452 140 L N 5.356 126.407 121.223 -0.287 0.000 2.131 140 L HA 0.180 4.514 4.340 -0.011 0.000 0.210 140 L C 0.818 177.488 176.870 -0.334 0.000 1.092 140 L CA 2.443 57.164 54.840 -0.199 0.000 0.759 140 L CB -0.614 41.374 42.059 -0.119 0.000 0.903 140 L HN 0.669 nan 8.230 nan 0.000 0.435 141 G N -1.519 106.908 108.800 -0.622 0.000 3.101 141 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.672 141 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.672 141 G C 0.010 174.722 174.900 -0.313 0.000 1.331 141 G CA -0.149 44.808 45.100 -0.239 0.000 0.925 141 G HN 0.052 nan 8.290 nan 0.000 0.596 142 N N 0.451 119.005 118.700 -0.244 0.000 2.120 142 N HA -0.105 4.629 4.740 -0.011 0.000 0.188 142 N C 2.009 177.085 175.510 -0.722 0.000 1.024 142 N CA 1.632 54.279 53.050 -0.672 0.000 0.852 142 N CB -0.039 37.620 38.487 -1.380 0.000 1.003 142 N HN 0.757 nan 8.380 nan 0.000 0.424 143 E N 1.369 121.268 120.200 -0.501 0.000 2.047 143 E HA -0.058 4.285 4.350 -0.011 0.000 0.191 143 E C 1.373 177.947 176.600 -0.044 0.000 0.987 143 E CA 1.352 57.711 56.400 -0.067 0.000 0.799 143 E CB -0.411 29.327 29.700 0.064 0.000 0.752 143 E HN 0.422 nan 8.360 nan 0.000 0.449 144 N N -0.258 118.365 118.700 -0.128 0.000 2.036 144 N HA -0.181 4.553 4.740 -0.011 0.000 0.195 144 N C 1.899 177.283 175.510 -0.208 0.000 1.037 144 N CA 1.547 54.510 53.050 -0.146 0.000 0.855 144 N CB -0.258 38.130 38.487 -0.166 0.000 1.033 144 N HN 0.121 nan 8.380 nan 0.000 0.423 145 L N 0.287 121.337 121.223 -0.289 0.000 2.042 145 L HA -0.262 4.072 4.340 -0.011 0.000 0.210 145 L C 2.551 179.293 176.870 -0.214 0.000 1.076 145 L CA 1.287 55.922 54.840 -0.342 0.000 0.749 145 L CB -0.738 41.090 42.059 -0.385 0.000 0.893 145 L HN 0.474 nan 8.230 nan 0.000 0.432 146 H N -0.186 118.781 119.070 -0.172 0.000 2.319 146 H HA -0.181 4.368 4.556 -0.011 0.000 0.299 146 H C 2.173 177.459 175.328 -0.070 0.000 1.092 146 H CA 1.644 57.660 56.048 -0.054 0.000 1.302 146 H CB 0.310 30.153 29.762 0.135 0.000 1.373 146 H HN 0.371 nan 8.280 nan 0.000 0.497 147 Q N 0.213 119.867 119.800 -0.243 0.000 2.079 147 Q HA -0.096 4.237 4.340 -0.011 0.000 0.200 147 Q C 2.645 178.520 176.000 -0.208 0.000 0.974 147 Q CA 0.363 56.006 55.803 -0.266 0.000 0.840 147 Q CB -0.241 28.429 28.738 -0.113 0.000 0.898 147 Q HN 0.383 nan 8.270 nan 0.000 0.430 148 L N 0.769 121.851 121.223 -0.235 0.000 2.079 148 L HA -0.137 4.197 4.340 -0.011 0.000 0.210 148 L C 2.232 178.922 176.870 -0.301 0.000 1.081 148 L CA 2.253 56.923 54.840 -0.283 0.000 0.752 148 L CB -1.562 40.132 42.059 -0.607 0.000 0.896 148 L HN 0.370 nan 8.230 nan 0.000 0.433 149 T N -4.941 109.382 114.554 -0.385 0.000 3.122 149 T HA 0.127 4.470 4.350 -0.011 0.000 0.250 149 T C 1.914 176.575 174.700 -0.064 0.000 1.067 149 T CA -0.110 61.819 62.100 -0.285 0.000 0.966 149 T CB -0.160 68.501 68.868 -0.344 0.000 1.002 149 T HN 0.119 nan 8.240 nan 0.000 0.542 150 L N -0.179 120.974 121.223 -0.117 0.000 2.013 150 L HA -0.065 4.269 4.340 -0.011 0.000 0.212 150 L C 1.182 178.066 176.870 0.023 0.000 1.073 150 L CA 1.424 56.210 54.840 -0.091 0.000 0.753 150 L CB -0.184 41.777 42.059 -0.163 0.000 0.890 150 L HN 0.373 nan 8.230 nan 0.000 0.432 151 Q N -2.100 117.756 119.800 0.093 0.000 2.445 151 Q HA 0.622 4.956 4.340 -0.011 0.000 0.281 151 Q C -0.149 175.972 176.000 0.201 0.000 1.101 151 Q CA -0.047 55.822 55.803 0.110 0.000 0.833 151 Q CB 1.850 30.623 28.738 0.059 0.000 1.416 151 Q HN 0.202 nan 8.270 nan 0.000 0.451 152 G N 1.288 110.140 108.800 0.086 0.000 2.819 152 G HA2 -0.186 3.768 3.960 -0.011 0.000 0.682 152 G HA3 -0.186 3.768 3.960 -0.011 0.000 0.682 152 G C -1.194 173.764 174.900 0.098 0.000 1.481 152 G CA -0.838 44.257 45.100 -0.009 0.000 0.904 152 G HN 0.471 nan 8.290 nan 0.000 0.563 153 N N -0.040 118.656 118.700 -0.006 0.000 2.442 153 N HA 0.488 5.222 4.740 -0.011 0.000 0.274 153 N C -1.155 174.404 175.510 0.082 0.000 1.002 153 N CA -0.348 52.774 53.050 0.120 0.000 0.910 153 N CB 1.191 39.720 38.487 0.071 0.000 1.244 153 N HN 0.512 nan 8.380 nan 0.000 0.492 154 W N 1.095 122.428 121.300 0.055 0.000 2.329 154 W HA 0.336 4.989 4.660 -0.012 0.000 0.312 154 W C 0.950 177.557 176.519 0.145 0.000 1.054 154 W CA -0.702 56.685 57.345 0.069 0.000 1.245 154 W CB 0.654 30.166 29.460 0.087 0.000 1.255 154 W HN 0.337 nan 8.180 nan 0.000 0.436 155 E N 2.761 123.146 120.200 0.307 0.000 2.392 155 E HA 0.213 4.556 4.350 -0.011 0.000 0.264 155 E C -1.157 175.750 176.600 0.511 0.000 1.024 155 E CA -0.540 56.076 56.400 0.360 0.000 0.903 155 E CB 0.936 30.801 29.700 0.275 0.000 0.963 155 E HN 0.474 nan 8.360 nan 0.000 0.432 156 L N 4.594 126.125 121.223 0.514 0.000 2.307 156 L HA 0.416 4.750 4.340 -0.011 0.000 0.284 156 L C -0.740 176.345 176.870 0.358 0.000 1.023 156 L CA -0.297 54.811 54.840 0.446 0.000 0.810 156 L CB 1.348 43.647 42.059 0.400 0.000 1.231 156 L HN 0.514 nan 8.230 nan 0.000 0.423 157 R N 4.109 124.672 120.500 0.105 0.000 2.494 157 R HA 0.759 5.093 4.340 -0.011 0.000 0.305 157 R C -1.890 174.239 176.300 -0.286 0.000 0.959 157 R CA -0.670 55.206 56.100 -0.373 0.000 0.864 157 R CB 1.775 31.522 30.300 -0.923 0.000 1.159 157 R HN 0.564 nan 8.270 nan 0.000 0.446 158 V N 4.109 123.860 119.914 -0.271 0.000 2.417 158 V HA 0.332 4.446 4.120 -0.011 0.000 0.291 158 V C -0.476 175.407 176.094 -0.351 0.000 1.024 158 V CA -0.631 61.491 62.300 -0.297 0.000 0.861 158 V CB 1.664 33.287 31.823 -0.334 0.000 0.985 158 V HN 0.822 nan 8.190 nan 0.000 0.436 159 E N 4.520 124.519 120.200 -0.335 0.000 2.171 159 E HA 0.618 4.961 4.350 -0.011 0.000 0.271 159 E C -1.557 174.756 176.600 -0.478 0.000 0.916 159 E CA -0.832 55.397 56.400 -0.286 0.000 0.774 159 E CB 2.265 31.894 29.700 -0.119 0.000 1.128 159 E HN 0.255 nan 8.360 nan 0.000 0.403 160 L N 2.314 123.143 121.223 -0.656 0.000 2.386 160 L HA 0.393 4.727 4.340 -0.011 0.000 0.271 160 L C -0.496 176.082 176.870 -0.486 0.000 0.993 160 L CA -0.514 53.899 54.840 -0.711 0.000 0.819 160 L CB 1.796 43.173 42.059 -1.136 0.000 1.294 160 L HN 0.580 nan 8.230 nan 0.000 0.414 161 E N 1.565 121.610 120.200 -0.258 0.000 2.246 161 E HA 0.417 4.760 4.350 -0.011 0.000 0.266 161 E C -1.330 175.256 176.600 -0.022 0.000 0.880 161 E CA -0.641 55.688 56.400 -0.119 0.000 0.762 161 E CB 1.790 31.421 29.700 -0.116 0.000 1.180 161 E HN 0.688 nan 8.360 nan 0.000 0.416 162 D N 2.309 122.680 120.400 -0.049 0.000 2.478 162 D HA 0.052 4.685 4.640 -0.011 0.000 0.269 162 D C 0.591 176.752 176.300 -0.232 0.000 1.232 162 D CA -0.359 53.497 54.000 -0.240 0.000 1.059 162 D CB 0.231 40.899 40.800 -0.220 0.000 1.104 162 D HN 0.386 nan 8.370 nan 0.000 0.566 163 F N -1.407 118.514 119.950 -0.049 0.000 2.604 163 F HA 0.067 4.588 4.527 -0.009 0.000 0.298 163 F C 2.666 178.454 175.800 -0.020 0.000 1.131 163 F CA 1.244 59.224 58.000 -0.032 0.000 1.457 163 F CB -1.476 37.494 39.000 -0.050 0.000 1.095 163 F HN 0.602 nan 8.300 nan 0.000 0.574 164 N N -0.278 118.485 118.700 0.106 0.000 2.373 164 N HA 0.356 5.090 4.740 -0.011 0.000 0.181 164 N C 1.885 177.418 175.510 0.038 0.000 1.082 164 N CA 0.722 53.810 53.050 0.063 0.000 0.885 164 N CB -0.368 38.140 38.487 0.035 0.000 0.977 164 N HN 0.319 nan 8.380 nan 0.000 0.462 165 G N -0.582 108.230 108.800 0.020 0.000 2.179 165 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.220 165 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.220 165 G C -0.355 174.535 174.900 -0.015 0.000 0.990 165 G CA -0.012 45.092 45.100 0.007 0.000 0.646 165 G HN 0.579 nan 8.290 nan 0.000 0.517 166 N N 1.080 119.764 118.700 -0.026 0.000 2.475 166 N HA 0.282 5.016 4.740 -0.011 0.000 0.267 166 N C 0.375 175.824 175.510 -0.101 0.000 1.169 166 N CA 0.239 53.264 53.050 -0.042 0.000 0.947 166 N CB 0.478 38.947 38.487 -0.030 0.000 1.061 166 N HN 0.421 nan 8.380 nan 0.000 0.466 167 R N 0.906 121.315 120.500 -0.150 0.000 2.346 167 R HA 0.375 4.708 4.340 -0.011 0.000 0.311 167 R C 0.251 176.152 176.300 -0.665 0.000 0.983 167 R CA -0.507 55.365 56.100 -0.380 0.000 0.880 167 R CB 1.222 31.370 30.300 -0.253 0.000 1.100 167 R HN 0.568 nan 8.270 nan 0.000 0.453 168 T N -0.781 113.192 114.554 -0.969 0.000 2.887 168 T HA 0.772 5.115 4.350 -0.011 0.000 0.292 168 T C -0.585 173.307 174.700 -1.348 0.000 1.087 168 T CA -0.777 60.759 62.100 -0.940 0.000 1.009 168 T CB 1.272 69.933 68.868 -0.344 0.000 1.203 168 T HN 0.366 nan 8.240 nan 0.000 0.518 169 F N -0.988 118.858 119.950 -0.174 0.000 2.686 169 F HA 0.814 5.336 4.527 -0.008 0.000 0.311 169 F C -0.346 175.363 175.800 -0.153 0.000 1.128 169 F CA -1.268 56.584 58.000 -0.247 0.000 0.946 169 F CB 1.881 40.760 39.000 -0.203 0.000 1.336 169 F HN 1.022 nan 8.300 nan 0.000 0.457 170 A N 0.382 123.190 122.820 -0.019 0.000 2.455 170 A HA 0.752 5.065 4.320 -0.011 0.000 0.300 170 A C -1.891 175.613 177.584 -0.135 0.000 1.040 170 A CA -0.517 51.590 52.037 0.117 0.000 0.697 170 A CB 1.327 20.577 19.000 0.417 0.000 1.265 170 A HN 0.827 nan 8.150 nan 0.000 0.407 171 H N 0.501 119.441 119.070 -0.217 0.000 2.572 171 H HA 0.547 5.102 4.556 -0.002 0.000 0.359 171 H C -1.659 173.413 175.328 -0.427 0.000 1.134 171 H CA 0.101 56.041 56.048 -0.180 0.000 1.187 171 H CB 1.803 31.464 29.762 -0.169 0.000 1.597 171 H HN 0.664 nan 8.280 nan 0.000 0.524 172 Y N -0.490 119.976 120.300 0.277 0.000 2.462 172 Y HA 0.305 4.852 4.550 -0.003 0.000 0.346 172 Y C 1.102 177.146 175.900 0.240 0.000 0.976 172 Y CA -0.625 57.636 58.100 0.268 0.000 1.044 172 Y CB 1.862 40.520 38.460 0.329 0.000 1.230 172 Y HN 0.760 nan 8.280 nan 0.000 0.455 173 A N 1.542 124.548 122.820 0.310 0.000 1.892 173 A HA -0.050 4.263 4.320 -0.011 0.000 0.218 173 A C 0.902 178.631 177.584 0.242 0.000 1.188 173 A CA 2.343 54.511 52.037 0.219 0.000 0.631 173 A CB -0.691 18.405 19.000 0.159 0.000 0.822 173 A HN 0.765 nan 8.150 nan 0.000 0.447 174 T N -5.676 109.044 114.554 0.277 0.000 2.843 174 T HA 0.571 4.915 4.350 -0.011 0.000 0.302 174 T C -1.054 173.835 174.700 0.315 0.000 1.232 174 T CA -0.493 61.775 62.100 0.279 0.000 1.009 174 T CB 1.549 70.531 68.868 0.190 0.000 1.254 174 T HN 0.708 nan 8.240 nan 0.000 0.504 175 F N 0.926 120.948 119.950 0.121 0.000 2.574 175 F HA 0.783 5.303 4.527 -0.012 0.000 0.313 175 F C -0.738 175.027 175.800 -0.059 0.000 1.130 175 F CA -0.711 57.290 58.000 0.002 0.000 0.936 175 F CB 1.672 40.685 39.000 0.023 0.000 1.219 175 F HN 0.994 nan 8.300 nan 0.000 0.445 176 R N 7.138 127.286 120.500 -0.588 0.000 2.604 176 R HA 0.602 4.935 4.340 -0.011 0.000 0.270 176 R C -2.342 173.620 176.300 -0.563 0.000 1.052 176 R CA -0.727 55.134 56.100 -0.399 0.000 0.902 176 R CB 1.787 32.001 30.300 -0.144 0.000 1.233 176 R HN 0.835 nan 8.270 nan 0.000 0.455 177 L N 4.919 125.946 121.223 -0.326 0.000 2.296 177 L HA 0.385 4.719 4.340 -0.011 0.000 0.286 177 L C -0.108 176.826 176.870 0.108 0.000 1.023 177 L CA -1.133 53.630 54.840 -0.129 0.000 0.812 177 L CB 1.429 43.501 42.059 0.022 0.000 1.223 177 L HN 0.528 nan 8.230 nan 0.000 0.421 178 L N 1.953 123.214 121.223 0.062 0.000 2.468 178 L HA 0.285 4.618 4.340 -0.011 0.000 0.253 178 L C 1.106 177.881 176.870 -0.158 0.000 1.237 178 L CA 0.631 55.498 54.840 0.045 0.000 0.823 178 L CB 0.230 42.276 42.059 -0.023 0.000 1.124 178 L HN 0.629 nan 8.230 nan 0.000 0.504 179 G N -0.932 107.555 108.800 -0.523 0.000 2.588 179 G HA2 0.170 4.123 3.960 -0.011 0.000 0.281 179 G HA3 0.170 4.123 3.960 -0.011 0.000 0.281 179 G C 0.612 174.991 174.900 -0.869 0.000 1.236 179 G CA -0.221 44.253 45.100 -1.043 0.000 0.969 179 G HN 0.751 nan 8.290 nan 0.000 0.504 180 E N -1.109 118.489 120.200 -1.003 0.000 2.209 180 E HA -0.166 4.177 4.350 -0.011 0.000 0.196 180 E C 2.311 178.614 176.600 -0.496 0.000 0.993 180 E CA 1.032 56.856 56.400 -0.959 0.000 0.819 180 E CB 0.004 29.456 29.700 -0.414 0.000 0.745 180 E HN 0.230 nan 8.360 nan 0.000 0.477 181 V N 1.103 120.770 119.914 -0.413 0.000 2.626 181 V HA -0.152 3.962 4.120 -0.011 0.000 0.252 181 V C 0.645 176.425 176.094 -0.524 0.000 1.067 181 V CA 1.989 64.065 62.300 -0.375 0.000 1.081 181 V CB -0.084 31.599 31.823 -0.233 0.000 0.686 181 V HN 0.223 nan 8.190 nan 0.000 0.468 182 D N -0.923 119.209 120.400 -0.447 0.000 2.395 182 D HA 0.166 4.800 4.640 -0.011 0.000 0.226 182 D C 0.425 176.571 176.300 -0.257 0.000 1.146 182 D CA 0.011 53.797 54.000 -0.358 0.000 0.830 182 D CB -0.449 40.238 40.800 -0.187 0.000 0.958 182 D HN 0.734 nan 8.370 nan 0.000 0.501 183 H N -1.044 117.933 119.070 -0.155 0.000 2.820 183 H HA -0.260 4.289 4.556 -0.011 0.000 0.295 183 H C -0.428 175.116 175.328 0.360 0.000 1.187 183 H CA 0.203 56.303 56.048 0.085 0.000 1.144 183 H CB -2.294 27.349 29.762 -0.198 0.000 1.354 183 H HN 0.140 nan 8.280 nan 0.000 0.395 184 Y N -1.941 118.512 120.300 0.255 0.000 3.305 184 Y HA -0.321 4.222 4.550 -0.011 0.000 0.212 184 Y C 1.235 177.323 175.900 0.313 0.000 1.248 184 Y CA 1.153 59.359 58.100 0.177 0.000 1.359 184 Y CB -1.807 36.706 38.460 0.090 0.000 1.407 184 Y HN 0.697 nan 8.280 nan 0.000 0.572 185 Q N 0.756 120.736 119.800 0.301 0.000 2.304 185 Q HA 0.219 4.552 4.340 -0.011 0.000 0.301 185 Q C 0.006 176.021 176.000 0.025 0.000 1.063 185 Q CA -0.435 55.508 55.803 0.233 0.000 0.947 185 Q CB 0.496 29.295 28.738 0.101 0.000 1.201 185 Q HN 0.439 nan 8.270 nan 0.000 0.389 186 L N 4.056 125.147 121.223 -0.219 0.000 2.360 186 L HA 0.433 4.766 4.340 -0.011 0.000 0.276 186 L C -1.022 175.590 176.870 -0.430 0.000 1.121 186 L CA 0.439 54.872 54.840 -0.679 0.000 0.845 186 L CB 0.753 42.018 42.059 -1.323 0.000 1.143 186 L HN 0.649 nan 8.230 nan 0.000 0.452 187 A N 6.262 128.811 122.820 -0.452 0.000 2.273 187 A HA 0.661 4.974 4.320 -0.011 0.000 0.315 187 A C -1.200 176.204 177.584 -0.299 0.000 1.256 187 A CA -0.487 51.378 52.037 -0.287 0.000 0.851 187 A CB 0.575 19.466 19.000 -0.182 0.000 1.172 187 A HN 0.683 nan 8.150 nan 0.000 0.508 188 L N 2.778 123.892 121.223 -0.181 0.000 2.385 188 L HA 0.756 5.089 4.340 -0.011 0.000 0.273 188 L C 0.654 177.557 176.870 0.054 0.000 0.990 188 L CA 0.127 54.914 54.840 -0.088 0.000 0.821 188 L CB 1.932 43.902 42.059 -0.148 0.000 1.279 188 L HN 0.749 nan 8.230 nan 0.000 0.412 189 G N 2.100 110.991 108.800 0.152 0.000 2.588 189 G HA2 0.492 4.446 3.960 -0.011 0.000 0.281 189 G HA3 0.492 4.446 3.960 -0.011 0.000 0.281 189 G C -0.557 174.524 174.900 0.302 0.000 1.236 189 G CA -0.113 45.104 45.100 0.195 0.000 0.969 189 G HN 0.834 nan 8.290 nan 0.000 0.504 190 K N -0.512 120.038 120.400 0.250 0.000 2.436 190 K HA 0.301 4.614 4.320 -0.011 0.000 0.275 190 K C -0.032 176.777 176.600 0.348 0.000 0.999 190 K CA -0.513 55.946 56.287 0.286 0.000 0.980 190 K CB -0.045 32.566 32.500 0.186 0.000 0.919 190 K HN 0.637 nan 8.250 nan 0.000 0.484 191 F N 3.176 123.258 119.950 0.220 0.000 2.578 191 F HA 0.126 4.651 4.527 -0.004 0.000 0.381 191 F C 1.573 177.361 175.800 -0.020 0.000 1.069 191 F CA 0.938 58.890 58.000 -0.079 0.000 1.231 191 F CB 0.639 39.621 39.000 -0.031 0.000 1.086 191 F HN 0.619 nan 8.300 nan 0.000 0.564 192 S N 2.914 118.266 115.700 -0.581 0.000 2.452 192 S HA 0.216 4.679 4.470 -0.011 0.000 0.225 192 S C 0.286 174.545 174.600 -0.569 0.000 1.057 192 S CA 0.361 58.330 58.200 -0.386 0.000 0.949 192 S CB -0.004 63.071 63.200 -0.208 0.000 0.836 192 S HN 0.802 nan 8.310 nan 0.000 0.518 193 E N -0.904 118.731 120.200 -0.942 0.000 2.422 193 E HA 0.489 4.832 4.350 -0.011 0.000 0.280 193 E C -1.653 174.628 176.600 -0.530 0.000 1.091 193 E CA -0.403 55.624 56.400 -0.622 0.000 0.849 193 E CB 1.157 30.713 29.700 -0.240 0.000 1.353 193 E HN 0.673 nan 8.360 nan 0.000 0.449 194 G N 0.193 109.001 108.800 0.014 0.000 2.282 194 G HA2 0.088 4.042 3.960 -0.011 0.000 0.274 194 G HA3 0.088 4.042 3.960 -0.011 0.000 0.274 194 G C 0.141 175.245 174.900 0.341 0.000 1.718 194 G CA 0.095 45.340 45.100 0.243 0.000 0.927 194 G HN 0.524 nan 8.290 nan 0.000 0.733 195 T N -1.106 113.608 114.554 0.267 0.000 3.072 195 T HA 0.271 4.615 4.350 -0.011 0.000 0.266 195 T C 2.203 177.009 174.700 0.176 0.000 1.127 195 T CA 1.860 64.083 62.100 0.205 0.000 1.107 195 T CB 0.310 69.281 68.868 0.171 0.000 0.910 195 T HN 1.566 nan 8.240 nan 0.000 0.513 196 A N 1.063 123.988 122.820 0.174 0.000 2.208 196 A HA 0.600 4.913 4.320 -0.011 0.000 0.209 196 A C 1.558 179.403 177.584 0.435 0.000 1.161 196 A CA 0.421 52.570 52.037 0.186 0.000 0.782 196 A CB -1.072 17.825 19.000 -0.172 0.000 0.816 196 A HN 1.244 nan 8.150 nan 0.000 0.477 197 G N -0.439 108.607 108.800 0.409 0.000 2.796 197 G HA2 -0.116 3.837 3.960 -0.011 0.000 0.226 197 G HA3 -0.116 3.837 3.960 -0.011 0.000 0.226 197 G C -0.680 174.303 174.900 0.138 0.000 1.381 197 G CA 0.020 45.257 45.100 0.228 0.000 0.867 197 G HN 0.582 nan 8.290 nan 0.000 0.552 198 D N -0.434 119.729 120.400 -0.395 0.000 2.392 198 D HA 0.634 5.268 4.640 -0.011 0.000 0.228 198 D C 0.768 176.954 176.300 -0.190 0.000 1.074 198 D CA 0.086 53.846 54.000 -0.399 0.000 0.838 198 D CB 0.771 41.041 40.800 -0.884 0.000 1.067 198 D HN 0.354 nan 8.370 nan 0.000 0.511 199 S N 3.055 118.542 115.700 -0.355 0.000 2.749 199 S HA 0.106 4.569 4.470 -0.011 0.000 0.246 199 S C 0.877 175.266 174.600 -0.350 0.000 1.023 199 S CA -0.373 57.427 58.200 -0.668 0.000 1.012 199 S CB 0.504 62.813 63.200 -1.485 0.000 0.942 199 S HN 0.435 nan 8.310 nan 0.000 0.531 200 L N 0.574 121.793 121.223 -0.006 0.000 2.642 200 L HA 0.423 4.756 4.340 -0.011 0.000 0.233 200 L C 1.907 178.852 176.870 0.126 0.000 1.077 200 L CA 0.898 55.821 54.840 0.138 0.000 0.879 200 L CB -0.371 41.679 42.059 -0.015 0.000 1.151 200 L HN 0.101 nan 8.230 nan 0.000 0.495 201 S N 0.020 115.807 115.700 0.145 0.000 2.383 201 S HA -0.189 4.275 4.470 -0.011 0.000 0.229 201 S C 1.833 176.468 174.600 0.058 0.000 1.030 201 S CA 1.761 60.036 58.200 0.125 0.000 1.002 201 S CB -0.449 62.857 63.200 0.176 0.000 0.829 201 S HN 0.443 nan 8.310 nan 0.000 0.467 202 L N 1.663 122.899 121.223 0.021 0.000 2.129 202 L HA -0.153 4.180 4.340 -0.011 0.000 0.212 202 L C 1.841 178.631 176.870 -0.135 0.000 1.087 202 L CA 1.942 56.729 54.840 -0.088 0.000 0.757 202 L CB -0.598 41.349 42.059 -0.188 0.000 0.896 202 L HN 0.405 nan 8.230 nan 0.000 0.434 203 H N -1.568 117.547 119.070 0.075 0.000 2.548 203 H HA 0.171 4.720 4.556 -0.012 0.000 0.268 203 H C 1.057 176.359 175.328 -0.044 0.000 0.975 203 H CA 0.508 56.605 56.048 0.082 0.000 1.195 203 H CB 0.063 29.918 29.762 0.155 0.000 1.397 203 H HN 0.347 nan 8.280 nan 0.000 0.572 204 S N -0.326 115.376 115.700 0.003 0.000 2.552 204 S HA 0.230 4.694 4.470 -0.011 0.000 0.289 204 S C 1.397 175.973 174.600 -0.040 0.000 1.304 204 S CA 0.810 58.959 58.200 -0.084 0.000 1.063 204 S CB 0.155 63.324 63.200 -0.052 0.000 0.848 204 S HN 0.757 nan 8.310 nan 0.000 0.499 205 G N 4.264 113.023 108.800 -0.068 0.000 2.176 205 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.253 205 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.253 205 G C 0.033 174.960 174.900 0.045 0.000 0.979 205 G CA 0.191 45.283 45.100 -0.013 0.000 0.641 205 G HN 0.769 nan 8.290 nan 0.000 0.530 206 R N 1.135 121.687 120.500 0.086 0.000 2.540 206 R HA 0.548 4.881 4.340 -0.011 0.000 0.287 206 R C -2.330 174.171 176.300 0.336 0.000 0.980 206 R CA -1.881 54.340 56.100 0.200 0.000 0.966 206 R CB 1.607 32.059 30.300 0.253 0.000 1.106 206 R HN 0.124 nan 8.270 nan 0.000 0.480 207 P HA -0.006 nan 4.420 nan 0.000 0.274 207 P C -0.789 176.847 177.300 0.559 0.000 1.246 207 P CA -0.222 63.151 63.100 0.455 0.000 0.795 207 P CB 0.507 32.396 31.700 0.314 0.000 1.006 208 F N 0.673 120.868 119.950 0.409 0.000 2.429 208 F HA 0.302 4.822 4.527 -0.012 0.000 0.348 208 F C 0.441 176.450 175.800 0.349 0.000 1.109 208 F CA 1.006 59.032 58.000 0.042 0.000 1.232 208 F CB 0.619 39.574 39.000 -0.075 0.000 1.157 208 F HN 0.115 nan 8.300 nan 0.000 0.564 209 T N 3.573 117.956 114.554 -0.287 0.000 2.881 209 T HA 0.516 4.859 4.350 -0.011 0.000 0.290 209 T C -0.434 174.130 174.700 -0.226 0.000 1.000 209 T CA -0.642 61.423 62.100 -0.058 0.000 0.978 209 T CB 1.363 70.270 68.868 0.065 0.000 0.997 209 T HN 0.740 nan 8.240 nan 0.000 0.443 210 T N -0.256 114.266 114.554 -0.054 0.000 2.883 210 T HA 0.425 4.768 4.350 -0.011 0.000 0.284 210 T C 1.119 175.731 174.700 -0.147 0.000 1.041 210 T CA -0.865 61.141 62.100 -0.156 0.000 1.007 210 T CB 0.614 69.401 68.868 -0.136 0.000 1.220 210 T HN 0.576 nan 8.240 nan 0.000 0.552 211 Y N 0.597 120.812 120.300 -0.142 0.000 2.403 211 Y HA 0.058 4.601 4.550 -0.011 0.000 0.291 211 Y C 1.215 177.057 175.900 -0.096 0.000 1.143 211 Y CA 1.235 59.257 58.100 -0.132 0.000 1.257 211 Y CB -0.866 37.415 38.460 -0.297 0.000 0.984 211 Y HN 0.639 nan 8.280 nan 0.000 0.550 212 D N 0.267 120.522 120.400 -0.242 0.000 2.462 212 D HA 0.416 5.049 4.640 -0.011 0.000 0.221 212 D C 0.001 176.205 176.300 -0.161 0.000 1.173 212 D CA 0.228 54.171 54.000 -0.094 0.000 0.831 212 D CB 0.162 40.904 40.800 -0.095 0.000 1.001 212 D HN 0.362 nan 8.370 nan 0.000 0.499 213 A N 0.875 123.555 122.820 -0.234 0.000 2.872 213 A HA 0.264 4.578 4.320 -0.011 0.000 0.305 213 A C -1.321 175.827 177.584 -0.726 0.000 1.171 213 A CA -0.786 50.948 52.037 -0.505 0.000 0.782 213 A CB 0.654 19.321 19.000 -0.555 0.000 1.329 213 A HN -0.014 nan 8.150 nan 0.000 0.432 214 D N 1.397 121.453 120.400 -0.573 0.000 2.336 214 D HA 0.245 4.879 4.640 -0.011 0.000 0.249 214 D C 0.256 176.264 176.300 -0.486 0.000 1.213 214 D CA 0.344 54.104 54.000 -0.399 0.000 0.870 214 D CB 0.390 41.076 40.800 -0.191 0.000 1.076 214 D HN 0.542 nan 8.370 nan 0.000 0.483 215 H N 2.024 121.038 119.070 -0.094 0.000 2.785 215 H HA 0.140 4.690 4.556 -0.011 0.000 0.268 215 H C -0.021 175.307 175.328 0.000 0.000 1.153 215 H CA -0.410 55.571 56.048 -0.113 0.000 1.111 215 H CB 0.252 29.896 29.762 -0.195 0.000 1.633 215 H HN 0.482 nan 8.280 nan 0.000 0.576 216 D N 0.255 120.716 120.400 0.102 0.000 2.425 216 D HA 0.052 4.686 4.640 -0.011 0.000 0.274 216 D C 1.245 177.597 176.300 0.088 0.000 1.242 216 D CA -0.294 53.785 54.000 0.132 0.000 1.060 216 D CB 0.468 41.357 40.800 0.149 0.000 1.112 216 D HN -0.044 nan 8.370 nan 0.000 0.561 217 S N -2.313 113.438 115.700 0.085 0.000 2.568 217 S HA 0.219 4.683 4.470 -0.011 0.000 0.232 217 S C 0.375 174.992 174.600 0.028 0.000 0.975 217 S CA -0.510 57.722 58.200 0.054 0.000 0.949 217 S CB -0.569 62.664 63.200 0.056 0.000 0.829 217 S HN 0.488 nan 8.310 nan 0.000 0.479 218 S N 1.183 116.894 115.700 0.018 0.000 2.617 218 S HA 0.375 4.838 4.470 -0.011 0.000 0.283 218 S C 0.945 175.540 174.600 -0.009 0.000 1.189 218 S CA -0.514 57.682 58.200 -0.006 0.000 1.036 218 S CB 1.132 64.314 63.200 -0.030 0.000 1.014 218 S HN 0.426 nan 8.310 nan 0.000 0.522 219 N N 2.424 121.116 118.700 -0.012 0.000 2.289 219 N HA -0.040 4.694 4.740 -0.011 0.000 0.184 219 N C 0.420 175.919 175.510 -0.019 0.000 1.016 219 N CA 1.183 54.225 53.050 -0.013 0.000 0.872 219 N CB 0.097 38.578 38.487 -0.011 0.000 0.973 219 N HN 0.405 nan 8.380 nan 0.000 0.433 220 S N -0.713 114.971 115.700 -0.027 0.000 2.745 220 S HA 0.235 4.699 4.470 -0.011 0.000 0.292 220 S C -0.574 173.999 174.600 -0.044 0.000 1.127 220 S CA -0.825 57.356 58.200 -0.032 0.000 1.007 220 S CB 0.875 64.055 63.200 -0.034 0.000 1.165 220 S HN 0.297 nan 8.310 nan 0.000 0.544 221 N N 0.562 119.235 118.700 -0.044 0.000 2.462 221 N HA 0.169 4.903 4.740 -0.011 0.000 0.242 221 N C 0.712 176.157 175.510 -0.108 0.000 1.010 221 N CA -0.275 52.741 53.050 -0.056 0.000 0.939 221 N CB 0.180 38.654 38.487 -0.021 0.000 1.127 221 N HN 0.501 nan 8.380 nan 0.000 0.509 222 c N 2.658 121.143 118.600 -0.191 0.000 2.401 222 c HA -0.184 4.380 4.570 -0.011 0.000 0.276 222 c C 2.598 176.351 174.090 -0.562 0.000 1.233 222 c CA 1.382 57.451 56.329 -0.433 0.000 1.753 222 c CB -1.317 40.820 42.510 -0.622 0.000 2.029 222 c HN 0.861 nan 8.230 nan 0.000 0.478 223 A N -0.028 122.579 122.820 -0.355 0.000 1.948 223 A HA -0.147 4.166 4.320 -0.011 0.000 0.220 223 A C 2.264 179.934 177.584 0.143 0.000 1.177 223 A CA 2.415 54.421 52.037 -0.051 0.000 0.636 223 A CB -0.656 18.418 19.000 0.124 0.000 0.815 223 A HN 0.414 nan 8.150 nan 0.000 0.449 224 V N -0.203 119.786 119.914 0.126 0.000 2.379 224 V HA -0.201 3.912 4.120 -0.011 0.000 0.245 224 V C 2.391 178.502 176.094 0.028 0.000 1.044 224 V CA 1.794 64.206 62.300 0.187 0.000 1.036 224 V CB -0.618 31.303 31.823 0.163 0.000 0.664 224 V HN 0.567 nan 8.190 nan 0.000 0.453 225 I N 0.837 121.371 120.570 -0.060 0.000 2.208 225 I HA -0.181 3.983 4.170 -0.011 0.000 0.245 225 I C 2.093 178.167 176.117 -0.072 0.000 1.097 225 I CA 1.981 63.235 61.300 -0.076 0.000 1.363 225 I CB -0.285 37.626 38.000 -0.147 0.000 1.051 225 I HN 0.387 nan 8.210 nan 0.000 0.413 226 V N -3.408 116.389 119.914 -0.194 0.000 3.621 226 V HA 0.160 4.273 4.120 -0.011 0.000 0.285 226 V C 0.830 176.957 176.094 0.056 0.000 1.346 226 V CA -0.175 62.049 62.300 -0.127 0.000 1.104 226 V CB -0.780 30.856 31.823 -0.312 0.000 0.913 226 V HN 0.560 nan 8.190 nan 0.000 0.432 227 H N 0.228 119.220 119.070 -0.130 0.000 2.847 227 H HA -0.114 4.435 4.556 -0.011 0.000 0.336 227 H C 0.313 175.670 175.328 0.049 0.000 1.221 227 H CA 0.855 56.733 56.048 -0.284 0.000 1.162 227 H CB -1.020 28.474 29.762 -0.447 0.000 1.566 227 H HN 0.896 nan 8.280 nan 0.000 0.430 228 G N -0.576 108.344 108.800 0.200 0.000 2.650 228 G HA2 0.770 4.723 3.960 -0.011 0.000 0.310 228 G HA3 0.770 4.723 3.960 -0.011 0.000 0.310 228 G C -1.735 173.294 174.900 0.215 0.000 1.270 228 G CA -0.123 45.122 45.100 0.242 0.000 0.810 228 G HN 0.808 nan 8.290 nan 0.000 0.493 229 A N -0.986 121.805 122.820 -0.049 0.000 2.488 229 A HA 0.813 5.126 4.320 -0.011 0.000 0.295 229 A C -1.419 175.573 177.584 -0.988 0.000 1.045 229 A CA -0.337 51.342 52.037 -0.597 0.000 0.703 229 A CB 1.110 19.354 19.000 -1.260 0.000 1.271 229 A HN 1.375 nan 8.150 nan 0.000 0.400 230 W N 2.027 122.104 121.300 -2.039 0.000 2.882 230 W HA 0.290 4.942 4.660 -0.013 0.000 0.382 230 W C -1.371 174.124 176.519 -1.705 0.000 1.143 230 W CA -0.729 55.420 57.345 -1.993 0.000 1.155 230 W CB 0.691 29.060 29.460 -1.819 0.000 1.466 230 W HN 0.741 nan 8.180 nan 0.000 0.570 231 W N 4.054 124.908 121.300 -0.744 0.000 1.438 231 W HA 0.168 4.822 4.660 -0.009 0.000 0.455 231 W C -0.729 175.868 176.519 0.130 0.000 0.656 231 W CA -0.259 56.955 57.345 -0.219 0.000 2.049 231 W CB -1.112 28.264 29.460 -0.141 0.000 1.683 231 W HN 0.018 nan 8.180 nan 0.000 0.228 232 Y N 0.935 121.409 120.300 0.291 0.000 2.411 232 Y HA 0.157 4.701 4.550 -0.011 0.000 0.333 232 Y C 1.109 177.167 175.900 0.263 0.000 1.186 232 Y CA 0.358 58.669 58.100 0.351 0.000 1.381 232 Y CB 0.579 39.134 38.460 0.159 0.000 1.273 232 Y HN 0.250 nan 8.280 nan 0.000 0.546 233 A N 1.471 124.534 122.820 0.405 0.000 2.666 233 A HA 0.366 4.680 4.320 -0.011 0.000 0.221 233 A C 0.452 178.115 177.584 0.131 0.000 2.097 233 A CA 0.693 52.839 52.037 0.183 0.000 0.835 233 A CB -0.216 18.816 19.000 0.052 0.000 1.409 233 A HN 0.534 nan 8.150 nan 0.000 0.531 234 S N -2.341 113.406 115.700 0.078 0.000 2.730 234 S HA 0.319 4.783 4.470 -0.011 0.000 0.150 234 S C -0.332 174.244 174.600 -0.040 0.000 1.139 234 S CA -0.053 58.154 58.200 0.011 0.000 1.155 234 S CB -0.187 63.014 63.200 0.001 0.000 1.682 234 S HN 0.502 nan 8.310 nan 0.000 0.452 235 c N 1.249 119.809 118.600 -0.067 0.000 2.553 235 c HA 0.558 5.122 4.570 -0.011 0.000 0.447 235 c C -0.261 174.063 174.090 0.389 0.000 1.351 235 c CA 0.028 56.386 56.329 0.049 0.000 2.354 235 c CB -0.329 42.079 42.510 -0.169 0.000 2.905 235 c HN 0.861 nan 8.230 nan 0.000 0.554 236 Y N -1.818 118.604 120.300 0.204 0.000 2.604 236 Y HA 0.578 5.121 4.550 -0.012 0.000 0.331 236 Y C 0.182 176.227 175.900 0.240 0.000 1.158 236 Y CA -1.144 57.200 58.100 0.407 0.000 1.056 236 Y CB 0.438 39.150 38.460 0.419 0.000 1.330 236 Y HN -0.261 nan 8.280 nan 0.000 0.457 237 R N 1.149 122.042 120.500 0.656 0.000 2.282 237 R HA 0.263 4.596 4.340 -0.011 0.000 0.195 237 R C -0.484 176.002 176.300 0.310 0.000 0.909 237 R CA 0.840 57.145 56.100 0.341 0.000 1.039 237 R CB 0.636 31.006 30.300 0.118 0.000 1.015 237 R HN 0.798 nan 8.270 nan 0.000 0.513 238 S N -0.109 115.792 115.700 0.335 0.000 2.564 238 S HA 0.446 4.909 4.470 -0.011 0.000 0.274 238 S C -0.735 173.302 174.600 -0.938 0.000 1.124 238 S CA -0.915 57.188 58.200 -0.161 0.000 0.869 238 S CB 2.256 65.367 63.200 -0.150 0.000 1.105 238 S HN 0.045 nan 8.310 nan 0.000 0.472 239 N N 0.926 118.961 118.700 -1.110 0.000 2.639 239 N HA 0.288 5.022 4.740 -0.011 0.000 0.265 239 N C -0.088 174.841 175.510 -0.969 0.000 1.689 239 N CA -0.222 51.946 53.050 -1.469 0.000 0.813 239 N CB -0.118 37.403 38.487 -1.610 0.000 1.353 239 N HN 0.677 nan 8.380 nan 0.000 0.510 240 L N -0.664 119.894 121.223 -1.108 0.000 2.478 240 L HA 0.157 4.490 4.340 -0.011 0.000 0.223 240 L C 0.612 177.317 176.870 -0.275 0.000 1.140 240 L CA 0.496 55.076 54.840 -0.433 0.000 0.842 240 L CB -0.032 41.951 42.059 -0.127 0.000 0.953 240 L HN 0.261 nan 8.230 nan 0.000 0.452 241 N N 0.442 118.981 118.700 -0.268 0.000 2.251 241 N HA 0.106 4.839 4.740 -0.011 0.000 0.217 241 N C 0.771 176.290 175.510 0.014 0.000 1.124 241 N CA 0.099 53.148 53.050 -0.002 0.000 0.843 241 N CB 0.495 39.149 38.487 0.279 0.000 1.024 241 N HN 0.160 nan 8.380 nan 0.000 0.501 242 G N -0.081 108.646 108.800 -0.122 0.000 2.588 242 G HA2 0.129 4.083 3.960 -0.011 0.000 0.278 242 G HA3 0.129 4.083 3.960 -0.011 0.000 0.278 242 G C 0.016 174.956 174.900 0.068 0.000 1.307 242 G CA -0.526 44.560 45.100 -0.024 0.000 1.016 242 G HN 0.170 nan 8.290 nan 0.000 0.503 243 R N -0.638 119.915 120.500 0.090 0.000 2.347 243 R HA 0.139 4.472 4.340 -0.011 0.000 0.304 243 R C -0.764 175.617 176.300 0.135 0.000 1.072 243 R CA -0.438 55.713 56.100 0.085 0.000 0.980 243 R CB 0.135 30.314 30.300 -0.201 0.000 0.986 243 R HN 0.537 nan 8.270 nan 0.000 0.448 244 Y N 2.569 122.937 120.300 0.114 0.000 2.497 244 Y HA 0.216 4.760 4.550 -0.011 0.000 0.334 244 Y C -0.357 175.709 175.900 0.276 0.000 1.199 244 Y CA 0.610 58.806 58.100 0.159 0.000 1.425 244 Y CB 0.926 39.464 38.460 0.129 0.000 1.291 244 Y HN 0.691 nan 8.280 nan 0.000 0.562 245 A N 4.439 127.073 122.820 -0.310 0.000 2.398 245 A HA 0.496 4.810 4.320 -0.011 0.000 0.301 245 A C 0.100 177.560 177.584 -0.207 0.000 1.041 245 A CA -0.236 51.731 52.037 -0.117 0.000 0.711 245 A CB 0.769 19.707 19.000 -0.103 0.000 1.240 245 A HN 0.984 nan 8.150 nan 0.000 0.420 246 V N 0.101 120.006 119.914 -0.016 0.000 3.129 246 V HA 0.264 4.377 4.120 -0.011 0.000 0.259 246 V C 0.670 176.544 176.094 -0.366 0.000 1.116 246 V CA 1.394 63.726 62.300 0.052 0.000 1.127 246 V CB -1.393 30.497 31.823 0.113 0.000 0.742 246 V HN 1.334 nan 8.190 nan 0.000 0.474 247 S N -1.598 113.677 115.700 -0.707 0.000 2.688 247 S HA 0.461 4.924 4.470 -0.011 0.000 0.275 247 S C 0.209 174.217 174.600 -0.987 0.000 1.175 247 S CA -0.101 57.355 58.200 -1.239 0.000 0.818 247 S CB 1.855 64.707 63.200 -0.579 0.000 1.157 247 S HN 0.140 nan 8.310 nan 0.000 0.482 248 E N -0.098 119.689 120.200 -0.688 0.000 2.435 248 E HA 0.177 4.520 4.350 -0.011 0.000 0.195 248 E C 1.788 178.275 176.600 -0.189 0.000 1.029 248 E CA 0.678 56.952 56.400 -0.210 0.000 0.865 248 E CB -0.266 29.431 29.700 -0.005 0.000 0.833 248 E HN 0.696 nan 8.360 nan 0.000 0.510 249 A N 0.458 123.136 122.820 -0.238 0.000 2.014 249 A HA 0.061 4.374 4.320 -0.011 0.000 0.218 249 A C 2.117 179.577 177.584 -0.207 0.000 1.163 249 A CA 1.207 53.133 52.037 -0.184 0.000 0.652 249 A CB -0.095 18.809 19.000 -0.160 0.000 0.808 249 A HN 0.283 nan 8.150 nan 0.000 0.449 250 A N -0.698 121.965 122.820 -0.263 0.000 2.275 250 A HA 0.629 4.942 4.320 -0.011 0.000 0.212 250 A C 1.257 178.583 177.584 -0.429 0.000 1.201 250 A CA 0.560 52.425 52.037 -0.288 0.000 0.843 250 A CB -0.688 18.169 19.000 -0.239 0.000 0.873 250 A HN 0.899 nan 8.150 nan 0.000 0.492 251 A N 1.191 123.813 122.820 -0.331 0.000 2.540 251 A HA 0.376 4.689 4.320 -0.011 0.000 0.239 251 A C 0.053 177.402 177.584 -0.393 0.000 1.061 251 A CA 0.012 51.866 52.037 -0.305 0.000 0.758 251 A CB -0.207 18.702 19.000 -0.152 0.000 0.991 251 A HN 0.563 nan 8.150 nan 0.000 0.502 252 H N 1.933 120.953 119.070 -0.083 0.000 2.505 252 H HA 0.179 4.728 4.556 -0.011 0.000 0.355 252 H C 0.636 175.876 175.328 -0.146 0.000 1.179 252 H CA -0.614 55.376 56.048 -0.097 0.000 1.343 252 H CB 0.977 30.707 29.762 -0.053 0.000 1.501 252 H HN 0.670 nan 8.280 nan 0.000 0.569 253 K N 1.518 121.851 120.400 -0.111 0.000 2.103 253 K HA -0.111 4.203 4.320 -0.011 0.000 0.207 253 K C -0.074 176.267 176.600 -0.432 0.000 1.048 253 K CA 1.424 57.495 56.287 -0.358 0.000 0.930 253 K CB -0.032 32.149 32.500 -0.532 0.000 0.716 253 K HN 0.429 nan 8.250 nan 0.000 0.444 254 Y N -0.424 119.925 120.300 0.082 0.000 2.326 254 Y HA 0.507 5.050 4.550 -0.011 0.000 0.331 254 Y C 0.791 176.767 175.900 0.128 0.000 0.962 254 Y CA -0.820 57.374 58.100 0.156 0.000 1.167 254 Y CB 1.986 40.560 38.460 0.190 0.000 1.148 254 Y HN -0.016 nan 8.280 nan 0.000 0.463 255 G N 1.578 110.537 108.800 0.265 0.000 3.166 255 G HA2 0.492 4.446 3.960 -0.011 0.000 0.267 255 G HA3 0.492 4.446 3.960 -0.011 0.000 0.267 255 G C -0.918 174.009 174.900 0.046 0.000 1.256 255 G CA -1.086 44.103 45.100 0.148 0.000 0.859 255 G HN 0.498 nan 8.290 nan 0.000 0.590 256 I N 2.338 122.917 120.570 0.016 0.000 2.472 256 I HA 0.124 4.287 4.170 -0.011 0.000 0.305 256 I C -0.715 175.471 176.117 0.115 0.000 1.196 256 I CA 0.166 61.455 61.300 -0.020 0.000 1.613 256 I CB -0.496 37.482 38.000 -0.037 0.000 1.501 256 I HN 0.076 nan 8.210 nan 0.000 0.754 257 D N 4.975 125.427 120.400 0.086 0.000 2.248 257 D HA 0.297 4.931 4.640 -0.011 0.000 0.246 257 D C -0.950 175.568 176.300 0.363 0.000 1.027 257 D CA -0.280 53.881 54.000 0.269 0.000 0.853 257 D CB 2.302 43.292 40.800 0.317 0.000 1.243 257 D HN 0.402 nan 8.370 nan 0.000 0.462 258 W N 2.173 123.647 121.300 0.291 0.000 2.453 258 W HA 0.400 5.052 4.660 -0.013 0.000 0.310 258 W C 0.281 176.948 176.519 0.246 0.000 1.000 258 W CA -0.774 56.706 57.345 0.225 0.000 1.367 258 W CB 1.477 31.016 29.460 0.132 0.000 1.269 258 W HN 0.551 nan 8.180 nan 0.000 0.418 259 A N 2.729 125.582 122.820 0.054 0.000 1.917 259 A HA -0.261 4.052 4.320 -0.011 0.000 0.219 259 A C 2.051 179.681 177.584 0.076 0.000 1.182 259 A CA 2.597 54.684 52.037 0.083 0.000 0.633 259 A CB -0.773 18.248 19.000 0.035 0.000 0.819 259 A HN 0.672 nan 8.150 nan 0.000 0.448 260 S N -1.080 114.617 115.700 -0.006 0.000 2.603 260 S HA 0.255 4.719 4.470 -0.011 0.000 0.229 260 S C 1.388 176.128 174.600 0.234 0.000 0.972 260 S CA 0.904 59.152 58.200 0.079 0.000 0.935 260 S CB -0.328 62.881 63.200 0.015 0.000 0.769 260 S HN 0.692 nan 8.310 nan 0.000 0.536 261 G N 1.695 110.725 108.800 0.384 0.000 2.529 261 G HA2 0.251 4.205 3.960 -0.011 0.000 0.220 261 G HA3 0.251 4.205 3.960 -0.011 0.000 0.220 261 G C 1.277 176.330 174.900 0.254 0.000 1.976 261 G CA -0.510 44.834 45.100 0.406 0.000 0.789 261 G HN 0.341 nan 8.290 nan 0.000 0.695 262 R N 0.502 121.156 120.500 0.257 0.000 2.276 262 R HA 0.305 4.638 4.340 -0.011 0.000 0.196 262 R C 0.944 177.304 176.300 0.101 0.000 0.961 262 R CA 0.655 56.777 56.100 0.037 0.000 1.024 262 R CB 0.202 30.368 30.300 -0.223 0.000 0.940 262 R HN 0.680 nan 8.270 nan 0.000 0.480 263 G N 0.722 109.642 108.800 0.200 0.000 2.663 263 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.686 263 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.686 263 G C -0.417 174.627 174.900 0.241 0.000 1.246 263 G CA -0.855 44.372 45.100 0.212 0.000 0.795 263 G HN -0.012 nan 8.290 nan 0.000 0.627 264 V N 1.590 121.618 119.914 0.191 0.000 2.617 264 V HA 0.380 4.493 4.120 -0.011 0.000 0.304 264 V C 2.017 178.142 176.094 0.053 0.000 1.040 264 V CA 2.176 64.582 62.300 0.176 0.000 1.149 264 V CB 0.574 32.449 31.823 0.088 0.000 0.914 264 V HN 2.841 nan 8.190 nan 0.000 0.487 265 G N 3.486 112.300 108.800 0.025 0.000 2.159 265 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.256 265 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.256 265 G C 0.076 174.737 174.900 -0.399 0.000 0.977 265 G CA 0.100 45.080 45.100 -0.201 0.000 0.652 265 G HN 0.842 nan 8.290 nan 0.000 0.531 266 H N 0.796 119.871 119.070 0.009 0.000 2.791 266 H HA 0.334 4.884 4.556 -0.011 0.000 0.272 266 H C -2.438 172.806 175.328 -0.141 0.000 1.188 266 H CA -1.030 54.990 56.048 -0.047 0.000 1.436 266 H CB 2.098 31.820 29.762 -0.067 0.000 1.467 266 H HN 0.310 nan 8.280 nan 0.000 0.500 267 P HA 0.195 nan 4.420 nan 0.000 0.282 267 P C -0.606 176.376 177.300 -0.530 0.000 1.287 267 P CA -0.450 62.575 63.100 -0.123 0.000 0.792 267 P CB 1.533 33.239 31.700 0.009 0.000 1.163 268 Y N -1.336 118.749 120.300 -0.359 0.000 2.528 268 Y HA 0.426 4.969 4.550 -0.011 0.000 0.335 268 Y C 2.094 177.604 175.900 -0.650 0.000 1.093 268 Y CA -0.436 57.333 58.100 -0.551 0.000 1.134 268 Y CB 1.783 40.051 38.460 -0.319 0.000 1.253 268 Y HN 0.263 nan 8.280 nan 0.000 0.478 269 R N 0.690 120.882 120.500 -0.513 0.000 2.112 269 R HA 0.243 4.576 4.340 -0.011 0.000 0.216 269 R C -0.338 176.019 176.300 0.095 0.000 1.080 269 R CA 0.808 56.807 56.100 -0.169 0.000 0.996 269 R CB 0.379 30.658 30.300 -0.036 0.000 0.902 269 R HN 0.695 nan 8.270 nan 0.000 0.449 270 R N 0.215 120.714 120.500 -0.002 0.000 2.673 270 R HA 0.366 4.700 4.340 -0.011 0.000 0.281 270 R C -1.384 174.842 176.300 -0.123 0.000 0.991 270 R CA -0.753 55.339 56.100 -0.014 0.000 0.896 270 R CB 2.697 32.981 30.300 -0.027 0.000 1.201 270 R HN 0.058 nan 8.270 nan 0.000 0.457 271 V N -0.737 119.085 119.914 -0.153 0.000 3.007 271 V HA 0.752 4.865 4.120 -0.011 0.000 0.311 271 V C -1.024 174.917 176.094 -0.255 0.000 1.120 271 V CA -1.062 61.089 62.300 -0.247 0.000 0.980 271 V CB 2.465 34.135 31.823 -0.256 0.000 1.033 271 V HN 0.756 nan 8.190 nan 0.000 0.429 272 R N 3.495 123.819 120.500 -0.294 0.000 2.651 272 R HA 0.802 5.135 4.340 -0.011 0.000 0.278 272 R C -1.204 174.874 176.300 -0.371 0.000 1.010 272 R CA -0.782 55.121 56.100 -0.328 0.000 0.896 272 R CB 2.585 32.715 30.300 -0.283 0.000 1.211 272 R HN 0.802 nan 8.270 nan 0.000 0.456 273 M N 4.286 123.574 119.600 -0.520 0.000 2.321 273 M HA 0.572 5.045 4.480 -0.011 0.000 0.315 273 M C -0.743 175.129 176.300 -0.714 0.000 1.052 273 M CA -0.556 54.345 55.300 -0.666 0.000 0.936 273 M CB 2.083 34.067 32.600 -1.027 0.000 1.639 273 M HN 0.573 nan 8.290 nan 0.000 0.433 274 M N 2.623 122.062 119.600 -0.268 0.000 2.531 274 M HA 0.756 5.230 4.480 -0.011 0.000 0.286 274 M C -2.133 174.435 176.300 0.447 0.000 1.232 274 M CA -0.934 54.424 55.300 0.096 0.000 0.877 274 M CB 2.317 34.941 32.600 0.040 0.000 1.726 274 M HN 0.619 nan 8.290 nan 0.000 0.463 275 L N 1.368 122.962 121.223 0.618 0.000 2.354 275 L HA 0.820 5.153 4.340 -0.011 0.000 0.264 275 L C -0.496 176.713 176.870 0.564 0.000 1.008 275 L CA -0.636 54.578 54.840 0.623 0.000 0.819 275 L CB 2.533 44.841 42.059 0.415 0.000 1.339 275 L HN 0.914 nan 8.230 nan 0.000 0.420 276 R N 0.000 120.652 120.500 0.254 0.000 2.786 276 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 276 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 276 R CB 0.000 29.608 30.300 -1.153 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535