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 1g5t_1_A DATA FIRST_RESID 27 DATA SEQUENCE ERGIIIVFTG NGKGKTTAAF GTAARAVGHG KNVGVVQFIK GTWPNGERNL DATA SEQUENCE LEPHGVEFQV MATGFTWETQ NREADTAACM AVWQHGKRML ADPLLDMVVL DATA SEQUENCE DELTYMVAYD YLPLEEVISA LNARPGHQTV IITGRGCHRD ILDLADTVSE DATA SEQUENCE LRPVKHA 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.628 176.600 0.047 0.000 1.382 27 E CA 0.000 56.413 56.400 0.021 0.000 0.976 27 E CB 0.000 29.702 29.700 0.004 0.000 0.812 28 R N 1.548 122.069 120.500 0.035 0.000 2.308 28 R HA 0.506 4.836 4.340 -0.017 0.000 0.305 28 R C 0.099 176.426 176.300 0.045 0.000 1.053 28 R CA 0.386 56.511 56.100 0.042 0.000 0.957 28 R CB 0.873 31.187 30.300 0.023 0.000 1.022 28 R HN 0.516 nan 8.270 nan 0.000 0.461 29 G N 4.878 113.718 108.800 0.065 0.000 2.442 29 G HA2 0.375 4.325 3.960 -0.017 0.000 0.249 29 G HA3 0.375 4.325 3.960 -0.017 0.000 0.249 29 G C 0.181 175.099 174.900 0.030 0.000 1.263 29 G CA -0.714 44.421 45.100 0.059 0.000 0.846 29 G HN 0.749 nan 8.290 nan 0.000 0.555 30 I N -1.368 119.212 120.570 0.017 0.000 3.170 30 I HA 0.705 4.865 4.170 -0.017 0.000 0.312 30 I C -0.772 175.339 176.117 -0.009 0.000 1.085 30 I CA -1.617 59.683 61.300 0.000 0.000 0.999 30 I CB 2.375 40.369 38.000 -0.011 0.000 1.233 30 I HN 0.233 nan 8.210 nan 0.000 0.467 31 I N 2.725 123.280 120.570 -0.024 0.000 2.362 31 I HA 0.440 4.600 4.170 -0.017 0.000 0.289 31 I C -0.696 175.371 176.117 -0.083 0.000 0.994 31 I CA -0.324 60.953 61.300 -0.038 0.000 1.158 31 I CB 1.706 39.690 38.000 -0.027 0.000 1.315 31 I HN 0.375 nan 8.210 nan 0.000 0.451 32 I N 6.858 127.353 120.570 -0.125 0.000 2.404 32 I HA 0.457 4.617 4.170 -0.017 0.000 0.293 32 I C -0.692 175.234 176.117 -0.317 0.000 0.992 32 I CA -0.873 60.272 61.300 -0.258 0.000 1.149 32 I CB 1.994 39.814 38.000 -0.300 0.000 1.315 32 I HN 0.145 nan 8.210 nan 0.000 0.446 33 V N 6.619 126.291 119.914 -0.403 0.000 2.444 33 V HA 0.405 4.515 4.120 -0.017 0.000 0.294 33 V C -0.784 175.060 176.094 -0.417 0.000 1.022 33 V CA -0.524 61.595 62.300 -0.301 0.000 0.850 33 V CB 1.600 33.337 31.823 -0.144 0.000 0.992 33 V HN 0.414 nan 8.190 nan 0.000 0.426 34 F N 3.194 123.151 119.950 0.012 0.000 2.347 34 F HA 0.634 5.151 4.527 -0.017 0.000 0.366 34 F C 0.575 176.388 175.800 0.021 0.000 1.107 34 F CA -0.139 57.874 58.000 0.021 0.000 1.058 34 F CB 2.004 41.023 39.000 0.030 0.000 1.236 34 F HN 0.525 nan 8.300 nan 0.000 0.456 35 T N 1.700 116.359 114.554 0.175 0.000 2.645 35 T HA 0.868 5.209 4.350 -0.017 0.000 0.273 35 T C -0.323 174.440 174.700 0.104 0.000 0.960 35 T CA 0.110 62.269 62.100 0.099 0.000 1.051 35 T CB 1.457 70.343 68.868 0.030 0.000 1.366 35 T HN 1.093 nan 8.240 nan 0.000 0.536 36 G N 1.133 109.975 108.800 0.070 0.000 2.619 36 G HA2 -0.102 3.848 3.960 -0.017 0.000 0.686 36 G HA3 -0.102 3.848 3.960 -0.017 0.000 0.686 36 G C -0.027 174.921 174.900 0.081 0.000 1.256 36 G CA -0.107 45.035 45.100 0.070 0.000 0.826 36 G HN 0.663 nan 8.290 nan 0.000 0.619 37 N N 0.089 118.834 118.700 0.074 0.000 2.412 37 N HA 0.099 4.829 4.740 -0.017 0.000 0.184 37 N C 1.508 177.078 175.510 0.099 0.000 1.101 37 N CA 1.032 54.131 53.050 0.081 0.000 0.881 37 N CB 0.255 38.779 38.487 0.062 0.000 0.969 37 N HN 1.007 nan 8.380 nan 0.000 0.459 38 G N 0.657 109.520 108.800 0.105 0.000 2.527 38 G HA2 0.080 4.030 3.960 -0.017 0.000 0.248 38 G HA3 0.080 4.030 3.960 -0.017 0.000 0.248 38 G C 0.067 175.051 174.900 0.140 0.000 1.231 38 G CA -0.391 44.787 45.100 0.129 0.000 0.838 38 G HN 0.057 nan 8.290 nan 0.000 0.570 39 K N -0.055 120.449 120.400 0.174 0.000 2.237 39 K HA 0.463 4.773 4.320 -0.017 0.000 0.270 39 K C 0.900 177.534 176.600 0.057 0.000 1.015 39 K CA 0.454 56.827 56.287 0.142 0.000 0.949 39 K CB 0.585 33.179 32.500 0.156 0.000 0.976 39 K HN 1.057 nan 8.250 nan 0.000 0.472 40 G N 2.994 111.821 108.800 0.046 0.000 2.273 40 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.162 40 G HA3 -0.166 3.784 3.960 -0.017 0.000 0.162 40 G C 0.544 175.400 174.900 -0.073 0.000 1.006 40 G CA 0.117 45.205 45.100 -0.021 0.000 0.704 40 G HN 0.690 nan 8.290 nan 0.000 0.487 41 K N 0.143 120.551 120.400 0.013 0.000 2.001 41 K HA 0.019 4.329 4.320 -0.017 0.000 0.208 41 K C 2.488 179.103 176.600 0.026 0.000 1.048 41 K CA 1.840 58.147 56.287 0.034 0.000 0.932 41 K CB -0.356 32.243 32.500 0.166 0.000 0.715 41 K HN 0.219 nan 8.250 nan 0.000 0.437 42 T N 0.936 115.561 114.554 0.119 0.000 2.821 42 T HA -0.123 4.217 4.350 -0.017 0.000 0.267 42 T C 2.095 176.928 174.700 0.221 0.000 1.046 42 T CA 1.849 64.072 62.100 0.204 0.000 1.139 42 T CB -0.440 68.602 68.868 0.291 0.000 0.871 42 T HN 0.489 nan 8.240 nan 0.000 0.454 43 T N 1.199 115.821 114.554 0.113 0.000 2.777 43 T HA 0.053 4.393 4.350 -0.017 0.000 0.266 43 T C 2.322 177.008 174.700 -0.024 0.000 1.040 43 T CA 0.990 63.142 62.100 0.087 0.000 1.141 43 T CB -0.616 68.268 68.868 0.027 0.000 0.868 43 T HN 0.332 nan 8.240 nan 0.000 0.444 44 A N 2.154 124.827 122.820 -0.245 0.000 1.877 44 A HA 0.267 4.577 4.320 -0.017 0.000 0.216 44 A C 2.848 180.241 177.584 -0.318 0.000 1.186 44 A CA 2.017 53.749 52.037 -0.508 0.000 0.620 44 A CB -1.470 16.735 19.000 -1.325 0.000 0.822 44 A HN 0.722 nan 8.150 nan 0.000 0.443 45 A N -1.099 121.598 122.820 -0.204 0.000 1.883 45 A HA -0.075 4.235 4.320 -0.017 0.000 0.217 45 A C 1.961 179.484 177.584 -0.101 0.000 1.186 45 A CA 1.623 53.644 52.037 -0.027 0.000 0.624 45 A CB -0.817 18.153 19.000 -0.049 0.000 0.822 45 A HN 0.505 nan 8.150 nan 0.000 0.444 46 F N 0.092 120.060 119.950 0.031 0.000 2.502 46 F HA 0.068 4.585 4.527 -0.017 0.000 0.298 46 F C 2.492 178.303 175.800 0.019 0.000 1.111 46 F CA 0.677 58.703 58.000 0.043 0.000 1.445 46 F CB -0.269 38.773 39.000 0.071 0.000 1.081 46 F HN 0.309 nan 8.300 nan 0.000 0.558 47 G N -0.786 108.093 108.800 0.132 0.000 2.421 47 G HA2 -0.162 3.788 3.960 -0.017 0.000 0.217 47 G HA3 -0.162 3.788 3.960 -0.017 0.000 0.217 47 G C 1.700 176.632 174.900 0.053 0.000 1.143 47 G CA 1.229 46.370 45.100 0.068 0.000 0.784 47 G HN 0.244 nan 8.290 nan 0.000 0.541 48 T N 1.714 116.302 114.554 0.055 0.000 2.777 48 T HA 0.030 4.370 4.350 -0.017 0.000 0.266 48 T C 2.829 177.558 174.700 0.047 0.000 1.040 48 T CA 1.401 63.541 62.100 0.067 0.000 1.141 48 T CB -0.322 68.615 68.868 0.115 0.000 0.868 48 T HN 0.342 nan 8.240 nan 0.000 0.444 49 A N 1.519 124.363 122.820 0.040 0.000 1.902 49 A HA 0.152 4.462 4.320 -0.017 0.000 0.217 49 A C 2.651 180.268 177.584 0.054 0.000 1.181 49 A CA 1.828 53.888 52.037 0.038 0.000 0.623 49 A CB -1.120 17.905 19.000 0.041 0.000 0.818 49 A HN 0.503 nan 8.150 nan 0.000 0.443 50 A N -0.174 122.691 122.820 0.075 0.000 1.902 50 A HA -0.190 4.120 4.320 -0.017 0.000 0.217 50 A C 2.245 179.790 177.584 -0.064 0.000 1.181 50 A CA 1.853 53.905 52.037 0.024 0.000 0.623 50 A CB -0.547 18.477 19.000 0.040 0.000 0.818 50 A HN 0.585 nan 8.150 nan 0.000 0.443 51 R N -0.305 120.156 120.500 -0.064 0.000 2.080 51 R HA -0.157 4.173 4.340 -0.017 0.000 0.236 51 R C 2.311 178.491 176.300 -0.200 0.000 1.137 51 R CA 1.763 57.766 56.100 -0.160 0.000 0.943 51 R CB -0.509 29.762 30.300 -0.048 0.000 0.846 51 R HN 0.423 nan 8.270 nan 0.000 0.431 52 A N 0.256 123.061 122.820 -0.025 0.000 1.883 52 A HA -0.132 4.178 4.320 -0.017 0.000 0.217 52 A C 2.322 179.902 177.584 -0.006 0.000 1.186 52 A CA 1.830 53.891 52.037 0.039 0.000 0.624 52 A CB -0.673 18.350 19.000 0.037 0.000 0.822 52 A HN 0.262 nan 8.150 nan 0.000 0.444 53 V N -0.109 119.777 119.914 -0.047 0.000 2.343 53 V HA -0.167 3.943 4.120 -0.017 0.000 0.247 53 V C 2.805 178.817 176.094 -0.136 0.000 1.051 53 V CA 1.909 64.160 62.300 -0.081 0.000 1.036 53 V CB -1.439 30.322 31.823 -0.104 0.000 0.654 53 V HN 0.629 nan 8.190 nan 0.000 0.451 54 G N -1.128 107.558 108.800 -0.191 0.000 2.462 54 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.220 54 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.220 54 G C 1.121 175.923 174.900 -0.163 0.000 1.121 54 G CA 0.807 45.775 45.100 -0.219 0.000 0.758 54 G HN 0.695 nan 8.290 nan 0.000 0.559 55 H N -0.694 118.352 119.070 -0.039 0.000 2.524 55 H HA 0.353 4.900 4.556 -0.016 0.000 0.280 55 H C 1.959 177.270 175.328 -0.029 0.000 1.018 55 H CA -0.056 55.975 56.048 -0.029 0.000 1.165 55 H CB 0.432 30.180 29.762 -0.023 0.000 1.411 55 H HN 0.376 nan 8.280 nan 0.000 0.569 56 G N 0.778 109.611 108.800 0.056 0.000 2.162 56 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.260 56 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.260 56 G C 0.211 175.125 174.900 0.023 0.000 0.976 56 G CA -0.126 44.994 45.100 0.034 0.000 0.655 56 G HN 0.106 nan 8.290 nan 0.000 0.533 57 K N 0.576 120.992 120.400 0.025 0.000 2.107 57 K HA 0.421 4.731 4.320 -0.017 0.000 0.251 57 K C 0.435 177.035 176.600 -0.001 0.000 1.012 57 K CA -0.645 55.641 56.287 -0.001 0.000 0.920 57 K CB 0.289 32.790 32.500 0.002 0.000 1.033 57 K HN 0.450 nan 8.250 nan 0.000 0.478 58 N N -0.313 118.379 118.700 -0.013 0.000 2.421 58 N HA 0.389 5.119 4.740 -0.017 0.000 0.285 58 N C -1.058 174.452 175.510 -0.001 0.000 1.027 58 N CA -0.635 52.418 53.050 0.004 0.000 0.918 58 N CB 1.342 39.835 38.487 0.009 0.000 1.152 58 N HN 0.054 nan 8.380 nan 0.000 0.485 59 V N 0.139 120.056 119.914 0.006 0.000 2.876 59 V HA 0.861 4.971 4.120 -0.017 0.000 0.312 59 V C 0.334 176.408 176.094 -0.032 0.000 1.085 59 V CA -0.937 61.354 62.300 -0.014 0.000 0.945 59 V CB 2.009 33.825 31.823 -0.012 0.000 1.017 59 V HN 0.763 nan 8.190 nan 0.000 0.428 60 G N 1.132 109.890 108.800 -0.069 0.000 2.571 60 G HA2 0.716 4.666 3.960 -0.017 0.000 0.304 60 G HA3 0.716 4.666 3.960 -0.017 0.000 0.304 60 G C -1.703 173.082 174.900 -0.192 0.000 1.314 60 G CA -0.633 44.404 45.100 -0.105 0.000 0.975 60 G HN 0.613 nan 8.290 nan 0.000 0.485 61 V N 0.719 120.445 119.914 -0.313 0.000 2.789 61 V HA 0.649 4.759 4.120 -0.017 0.000 0.311 61 V C -0.593 175.333 176.094 -0.280 0.000 1.073 61 V CA -0.748 61.316 62.300 -0.393 0.000 0.921 61 V CB 2.048 33.371 31.823 -0.833 0.000 1.009 61 V HN 0.617 nan 8.190 nan 0.000 0.426 62 V N 3.957 123.743 119.914 -0.212 0.000 2.483 62 V HA 0.468 4.578 4.120 -0.017 0.000 0.297 62 V C -0.592 175.327 176.094 -0.292 0.000 1.027 62 V CA -0.553 61.589 62.300 -0.264 0.000 0.855 62 V CB 1.803 33.423 31.823 -0.339 0.000 0.995 62 V HN 0.937 nan 8.190 nan 0.000 0.424 63 Q N 3.949 123.612 119.800 -0.228 0.000 2.368 63 Q HA 0.435 4.765 4.340 -0.017 0.000 0.263 63 Q C -0.170 175.708 176.000 -0.203 0.000 1.009 63 Q CA -0.430 55.329 55.803 -0.072 0.000 0.818 63 Q CB 1.598 30.418 28.738 0.137 0.000 1.239 63 Q HN 0.751 nan 8.270 nan 0.000 0.464 64 F N 1.271 121.259 119.950 0.064 0.000 2.699 64 F HA 0.095 4.614 4.527 -0.015 0.000 0.298 64 F C 0.647 176.375 175.800 -0.120 0.000 1.154 64 F CA 0.587 58.568 58.000 -0.032 0.000 1.457 64 F CB 0.463 39.450 39.000 -0.021 0.000 1.106 64 F HN 0.360 nan 8.300 nan 0.000 0.585 65 I N 0.023 120.651 120.570 0.097 0.000 2.499 65 I HA 0.182 4.342 4.170 -0.017 0.000 0.288 65 I C -0.318 175.832 176.117 0.054 0.000 1.048 65 I CA -0.897 60.436 61.300 0.054 0.000 1.062 65 I CB 1.996 40.050 38.000 0.091 0.000 1.238 65 I HN -0.275 nan 8.210 nan 0.000 0.426 66 K N 4.425 124.845 120.400 0.034 0.000 2.258 66 K HA 0.526 4.836 4.320 -0.017 0.000 0.284 66 K C 0.053 176.667 176.600 0.023 0.000 1.051 66 K CA -0.257 56.051 56.287 0.036 0.000 0.923 66 K CB 1.256 33.774 32.500 0.029 0.000 1.046 66 K HN 0.841 nan 8.250 nan 0.000 0.474 67 G N 1.406 110.218 108.800 0.020 0.000 2.451 67 G HA2 0.113 4.063 3.960 -0.017 0.000 0.303 67 G HA3 0.113 4.063 3.960 -0.017 0.000 0.303 67 G C 0.501 175.336 174.900 -0.109 0.000 1.166 67 G CA -0.532 44.558 45.100 -0.017 0.000 0.884 67 G HN 0.668 nan 8.290 nan 0.000 0.514 68 T N 0.182 114.540 114.554 -0.327 0.000 3.113 68 T HA 0.049 4.390 4.350 -0.017 0.000 0.256 68 T C 0.268 174.741 174.700 -0.378 0.000 1.131 68 T CA 0.361 62.195 62.100 -0.443 0.000 1.074 68 T CB -0.026 68.409 68.868 -0.722 0.000 0.944 68 T HN 0.404 nan 8.240 nan 0.000 0.516 69 W N 2.388 123.684 121.300 -0.006 0.000 2.497 69 W HA 0.417 5.067 4.660 -0.018 0.000 0.359 69 W C -2.261 174.240 176.519 -0.029 0.000 1.131 69 W CA -3.002 54.333 57.345 -0.017 0.000 1.280 69 W CB -0.442 29.008 29.460 -0.018 0.000 1.319 69 W HN -0.099 nan 8.180 nan 0.000 0.626 70 P HA -0.049 nan 4.420 nan 0.000 0.264 70 P C -0.116 177.205 177.300 0.034 0.000 1.193 70 P CA 0.067 63.213 63.100 0.077 0.000 0.763 70 P CB 0.497 32.226 31.700 0.048 0.000 0.810 71 N N 1.873 120.554 118.700 -0.032 0.000 2.508 71 N HA 0.076 4.806 4.740 -0.017 0.000 0.253 71 N C 1.622 177.037 175.510 -0.157 0.000 1.145 71 N CA 0.222 53.213 53.050 -0.097 0.000 0.973 71 N CB 0.183 38.583 38.487 -0.145 0.000 1.305 71 N HN 0.525 nan 8.380 nan 0.000 0.506 72 G N 2.719 111.441 108.800 -0.131 0.000 2.446 72 G HA2 -0.262 3.688 3.960 -0.017 0.000 0.217 72 G HA3 -0.262 3.688 3.960 -0.017 0.000 0.217 72 G C 1.235 176.021 174.900 -0.189 0.000 1.168 72 G CA 0.691 45.709 45.100 -0.137 0.000 0.771 72 G HN 0.512 nan 8.290 nan 0.000 0.551 73 E N -0.075 119.957 120.200 -0.279 0.000 2.049 73 E HA -0.124 4.216 4.350 -0.017 0.000 0.198 73 E C 2.410 178.840 176.600 -0.283 0.000 1.007 73 E CA 1.249 57.433 56.400 -0.360 0.000 0.809 73 E CB -0.271 28.843 29.700 -0.977 0.000 0.749 73 E HN 0.469 nan 8.360 nan 0.000 0.450 74 R N 0.594 120.785 120.500 -0.515 0.000 2.081 74 R HA -0.142 4.188 4.340 -0.017 0.000 0.235 74 R C 1.718 177.711 176.300 -0.511 0.000 1.131 74 R CA 1.512 56.998 56.100 -1.023 0.000 0.960 74 R CB -0.113 29.452 30.300 -1.225 0.000 0.856 74 R HN 0.128 nan 8.270 nan 0.000 0.436 75 N N 0.875 119.390 118.700 -0.309 0.000 2.104 75 N HA -0.195 4.535 4.740 -0.017 0.000 0.190 75 N C 1.622 177.060 175.510 -0.119 0.000 1.024 75 N CA 1.098 54.035 53.050 -0.187 0.000 0.853 75 N CB -0.297 38.111 38.487 -0.130 0.000 1.008 75 N HN 0.190 nan 8.380 nan 0.000 0.424 76 L N 0.775 121.944 121.223 -0.090 0.000 2.023 76 L HA 0.040 4.370 4.340 -0.017 0.000 0.205 76 L C 2.034 178.974 176.870 0.116 0.000 1.073 76 L CA 1.294 56.138 54.840 0.006 0.000 0.745 76 L CB -0.549 41.520 42.059 0.017 0.000 0.900 76 L HN 0.089 nan 8.230 nan 0.000 0.435 77 L N -0.993 120.316 121.223 0.145 0.000 2.068 77 L HA -0.143 4.187 4.340 -0.017 0.000 0.204 77 L C 2.494 179.535 176.870 0.284 0.000 1.076 77 L CA 1.325 56.347 54.840 0.303 0.000 0.753 77 L CB -0.714 41.619 42.059 0.457 0.000 0.910 77 L HN 0.377 nan 8.230 nan 0.000 0.439 78 E N 0.826 121.105 120.200 0.133 0.000 2.086 78 E HA -0.253 4.087 4.350 -0.017 0.000 0.205 78 E C -0.782 175.845 176.600 0.046 0.000 1.027 78 E CA 2.009 58.460 56.400 0.086 0.000 0.830 78 E CB -0.682 28.932 29.700 -0.144 0.000 0.751 78 E HN 0.320 nan 8.360 nan 0.000 0.456 79 P HA -0.116 nan 4.420 nan 0.000 0.231 79 P C 0.245 177.400 177.300 -0.241 0.000 1.158 79 P CA 1.085 64.100 63.100 -0.141 0.000 0.763 79 P CB -0.016 31.572 31.700 -0.187 0.000 0.805 80 H N -1.299 117.799 119.070 0.046 0.000 2.526 80 H HA 0.271 4.825 4.556 -0.003 0.000 0.274 80 H C 1.442 176.802 175.328 0.053 0.000 0.999 80 H CA 0.941 57.017 56.048 0.046 0.000 1.157 80 H CB -0.047 29.750 29.762 0.057 0.000 1.407 80 H HN 0.149 nan 8.280 nan 0.000 0.568 81 G N 0.746 109.625 108.800 0.132 0.000 2.157 81 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.239 81 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.239 81 G C 0.190 175.170 174.900 0.133 0.000 0.982 81 G CA 0.229 45.394 45.100 0.108 0.000 0.650 81 G HN 0.194 nan 8.290 nan 0.000 0.527 82 V N 1.462 121.494 119.914 0.198 0.000 2.455 82 V HA 0.369 4.479 4.120 -0.017 0.000 0.273 82 V C 0.890 177.120 176.094 0.226 0.000 1.045 82 V CA -0.115 62.304 62.300 0.199 0.000 0.976 82 V CB 1.513 33.501 31.823 0.275 0.000 0.993 82 V HN 0.476 nan 8.190 nan 0.000 0.475 83 E N 4.067 124.329 120.200 0.103 0.000 2.344 83 E HA 0.250 4.590 4.350 -0.017 0.000 0.270 83 E C -1.418 175.212 176.600 0.050 0.000 1.021 83 E CA -0.299 56.160 56.400 0.098 0.000 0.887 83 E CB 0.525 30.234 29.700 0.016 0.000 0.997 83 E HN 0.494 nan 8.360 nan 0.000 0.429 84 F N 2.750 122.703 119.950 0.005 0.000 2.507 84 F HA 0.293 4.809 4.527 -0.017 0.000 0.325 84 F C -0.165 175.616 175.800 -0.031 0.000 1.116 84 F CA -0.702 57.307 58.000 0.015 0.000 0.930 84 F CB 2.055 41.073 39.000 0.030 0.000 1.146 84 F HN 0.334 nan 8.300 nan 0.000 0.447 85 Q N 3.139 122.984 119.800 0.075 0.000 2.320 85 Q HA 0.531 4.861 4.340 -0.017 0.000 0.268 85 Q C -1.147 174.863 176.000 0.017 0.000 1.023 85 Q CA -0.503 55.309 55.803 0.016 0.000 0.744 85 Q CB 2.258 30.987 28.738 -0.015 0.000 1.246 85 Q HN 0.411 nan 8.270 nan 0.000 0.462 86 V N 3.029 122.971 119.914 0.047 0.000 2.581 86 V HA 0.446 4.557 4.120 -0.017 0.000 0.303 86 V C 0.380 176.478 176.094 0.006 0.000 1.041 86 V CA -1.047 61.269 62.300 0.027 0.000 0.907 86 V CB 1.733 33.597 31.823 0.069 0.000 0.994 86 V HN 0.804 nan 8.190 nan 0.000 0.442 87 M N 4.106 123.688 119.600 -0.031 0.000 2.246 87 M HA 0.365 4.835 4.480 -0.017 0.000 0.327 87 M C 0.484 176.799 176.300 0.026 0.000 1.090 87 M CA 0.499 55.786 55.300 -0.022 0.000 1.087 87 M CB 0.240 32.770 32.600 -0.116 0.000 1.587 87 M HN 0.895 nan 8.290 nan 0.000 0.444 88 A N 3.838 126.693 122.820 0.058 0.000 2.466 88 A HA 0.227 4.537 4.320 -0.017 0.000 0.238 88 A C 1.085 178.711 177.584 0.070 0.000 1.074 88 A CA 0.162 52.236 52.037 0.063 0.000 0.774 88 A CB -0.341 18.701 19.000 0.070 0.000 1.015 88 A HN 0.973 nan 8.150 nan 0.000 0.498 89 T N 2.128 116.712 114.554 0.051 0.000 2.849 89 T HA -0.105 4.235 4.350 -0.017 0.000 0.270 89 T C 2.015 176.751 174.700 0.060 0.000 1.066 89 T CA 1.874 64.002 62.100 0.048 0.000 1.130 89 T CB -0.394 68.489 68.868 0.025 0.000 0.864 89 T HN 0.946 nan 8.240 nan 0.000 0.481 90 G N 0.830 109.659 108.800 0.048 0.000 2.485 90 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.221 90 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.221 90 G C 0.502 175.407 174.900 0.009 0.000 1.115 90 G CA -0.213 44.900 45.100 0.021 0.000 0.751 90 G HN 0.493 nan 8.290 nan 0.000 0.567 91 F N 2.267 122.158 119.950 -0.098 0.000 2.395 91 F HA -0.004 4.513 4.527 -0.016 0.000 0.421 91 F C 2.066 177.795 175.800 -0.119 0.000 0.942 91 F CA 1.114 58.995 58.000 -0.198 0.000 1.107 91 F CB 0.852 39.670 39.000 -0.304 0.000 0.895 91 F HN 0.074 nan 8.300 nan 0.000 0.522 92 T N 1.082 115.353 114.554 -0.472 0.000 3.042 92 T HA -0.013 4.327 4.350 -0.017 0.000 0.245 92 T C 0.945 175.720 174.700 0.126 0.000 1.029 92 T CA 0.847 62.873 62.100 -0.124 0.000 1.120 92 T CB -0.359 68.431 68.868 -0.128 0.000 0.917 92 T HN 0.812 nan 8.240 nan 0.000 0.467 93 W N 1.319 122.491 121.300 -0.212 0.000 2.062 93 W HA -0.160 4.490 4.660 -0.018 0.000 0.257 93 W C -0.146 176.450 176.519 0.127 0.000 1.024 93 W CA 0.235 57.650 57.345 0.116 0.000 0.471 93 W CB -2.153 27.436 29.460 0.215 0.000 2.039 93 W HN 0.384 nan 8.180 nan 0.000 1.321 94 E N 0.315 120.625 120.200 0.183 0.000 2.316 94 E HA 0.219 4.559 4.350 -0.017 0.000 0.275 94 E C 1.248 177.919 176.600 0.118 0.000 1.029 94 E CA 0.523 57.007 56.400 0.140 0.000 0.871 94 E CB 0.766 30.506 29.700 0.066 0.000 1.022 94 E HN -0.012 nan 8.360 nan 0.000 0.418 95 T N 3.261 117.888 114.554 0.123 0.000 2.737 95 T HA -0.259 4.081 4.350 -0.017 0.000 0.269 95 T C 1.454 176.183 174.700 0.048 0.000 1.040 95 T CA 1.640 63.792 62.100 0.087 0.000 1.142 95 T CB -0.121 68.789 68.868 0.069 0.000 0.861 95 T HN 0.483 nan 8.240 nan 0.000 0.456 96 Q N 1.133 120.954 119.800 0.036 0.000 2.224 96 Q HA 0.077 4.407 4.340 -0.017 0.000 0.203 96 Q C 1.775 177.778 176.000 0.005 0.000 0.970 96 Q CA 0.833 56.647 55.803 0.017 0.000 0.865 96 Q CB -0.275 28.471 28.738 0.013 0.000 0.922 96 Q HN 0.521 nan 8.270 nan 0.000 0.445 97 N N 0.390 119.088 118.700 -0.004 0.000 2.276 97 N HA 0.080 4.811 4.740 -0.017 0.000 0.212 97 N C 0.688 176.176 175.510 -0.037 0.000 1.127 97 N CA -0.254 52.773 53.050 -0.038 0.000 0.834 97 N CB 0.223 38.663 38.487 -0.079 0.000 1.014 97 N HN 0.174 nan 8.380 nan 0.000 0.491 98 R N 0.898 121.410 120.500 0.021 0.000 2.139 98 R HA -0.203 4.127 4.340 -0.017 0.000 0.243 98 R C 1.994 178.327 176.300 0.056 0.000 1.145 98 R CA 1.311 57.459 56.100 0.080 0.000 0.976 98 R CB -0.247 30.084 30.300 0.052 0.000 0.866 98 R HN 0.483 nan 8.270 nan 0.000 0.449 99 E N 1.292 121.502 120.200 0.017 0.000 2.047 99 E HA -0.180 4.160 4.350 -0.017 0.000 0.191 99 E C 1.955 178.557 176.600 0.004 0.000 0.987 99 E CA 1.325 57.734 56.400 0.016 0.000 0.799 99 E CB -0.075 29.628 29.700 0.006 0.000 0.752 99 E HN 0.329 nan 8.360 nan 0.000 0.449 100 A N 1.256 124.057 122.820 -0.031 0.000 1.930 100 A HA -0.163 4.147 4.320 -0.017 0.000 0.217 100 A C 1.835 179.359 177.584 -0.099 0.000 1.175 100 A CA 1.667 53.671 52.037 -0.055 0.000 0.627 100 A CB -0.408 18.551 19.000 -0.069 0.000 0.815 100 A HN 0.274 nan 8.150 nan 0.000 0.443 101 D N -0.640 119.642 120.400 -0.195 0.000 2.117 101 D HA -0.072 4.558 4.640 -0.017 0.000 0.198 101 D C 1.933 178.168 176.300 -0.108 0.000 0.982 101 D CA 1.757 55.492 54.000 -0.441 0.000 0.828 101 D CB -0.544 39.726 40.800 -0.884 0.000 0.967 101 D HN 0.353 nan 8.370 nan 0.000 0.464 102 T N 0.327 114.941 114.554 0.099 0.000 2.867 102 T HA -0.055 4.285 4.350 -0.017 0.000 0.268 102 T C 1.899 176.676 174.700 0.128 0.000 1.057 102 T CA 1.137 63.371 62.100 0.224 0.000 1.136 102 T CB -0.104 68.883 68.868 0.198 0.000 0.874 102 T HN 0.168 nan 8.240 nan 0.000 0.466 103 A N 1.376 124.239 122.820 0.072 0.000 1.898 103 A HA 0.215 4.525 4.320 -0.017 0.000 0.216 103 A C 2.624 180.254 177.584 0.076 0.000 1.181 103 A CA 1.660 53.735 52.037 0.064 0.000 0.620 103 A CB -1.014 18.008 19.000 0.036 0.000 0.819 103 A HN 0.488 nan 8.150 nan 0.000 0.442 104 A N -1.108 121.755 122.820 0.071 0.000 1.933 104 A HA -0.192 4.118 4.320 -0.017 0.000 0.218 104 A C 2.378 180.047 177.584 0.142 0.000 1.175 104 A CA 1.630 53.728 52.037 0.102 0.000 0.628 104 A CB -1.405 17.666 19.000 0.118 0.000 0.814 104 A HN 0.778 nan 8.150 nan 0.000 0.444 105 C N -0.625 118.778 119.300 0.173 0.000 2.413 105 C HA -0.133 4.317 4.460 -0.017 0.000 0.276 105 C C 2.741 177.866 174.990 0.225 0.000 1.236 105 C CA 1.684 60.807 59.018 0.177 0.000 1.735 105 C CB -1.060 26.768 27.740 0.145 0.000 2.031 105 C HN 0.585 nan 8.230 nan 0.000 0.474 106 M N 1.092 120.805 119.600 0.189 0.000 2.159 106 M HA -0.057 4.413 4.480 -0.017 0.000 0.263 106 M C 2.476 178.878 176.300 0.170 0.000 1.063 106 M CA 1.942 57.375 55.300 0.221 0.000 1.110 106 M CB -1.779 30.918 32.600 0.161 0.000 1.374 106 M HN 0.579 nan 8.290 nan 0.000 0.411 107 A N -0.452 122.425 122.820 0.095 0.000 1.902 107 A HA -0.095 4.215 4.320 -0.017 0.000 0.217 107 A C 2.477 179.988 177.584 -0.121 0.000 1.181 107 A CA 1.767 53.800 52.037 -0.008 0.000 0.623 107 A CB -1.070 17.947 19.000 0.029 0.000 0.818 107 A HN 0.287 nan 8.150 nan 0.000 0.443 108 V N -0.815 119.131 119.914 0.053 0.000 2.427 108 V HA -0.205 3.905 4.120 -0.017 0.000 0.248 108 V C 2.059 178.224 176.094 0.118 0.000 1.051 108 V CA 1.854 64.206 62.300 0.087 0.000 1.048 108 V CB -0.472 31.416 31.823 0.108 0.000 0.666 108 V HN 0.817 nan 8.190 nan 0.000 0.456 109 W N 0.407 121.749 121.300 0.070 0.000 2.392 109 W HA -0.270 4.380 4.660 -0.017 0.000 0.279 109 W C 2.232 178.753 176.519 0.004 0.000 1.225 109 W CA 1.553 58.986 57.345 0.147 0.000 1.233 109 W CB 0.004 29.558 29.460 0.157 0.000 1.122 109 W HN 0.438 nan 8.180 nan 0.000 0.561 110 Q N -0.262 119.408 119.800 -0.218 0.000 2.096 110 Q HA -0.281 4.049 4.340 -0.017 0.000 0.204 110 Q C 2.038 177.822 176.000 -0.360 0.000 0.982 110 Q CA 1.981 57.561 55.803 -0.372 0.000 0.850 110 Q CB -0.689 27.838 28.738 -0.353 0.000 0.901 110 Q HN 0.320 nan 8.270 nan 0.000 0.422 111 H N -0.851 118.164 119.070 -0.093 0.000 2.387 111 H HA -0.036 4.511 4.556 -0.015 0.000 0.299 111 H C 2.040 177.279 175.328 -0.147 0.000 1.090 111 H CA 1.330 57.321 56.048 -0.096 0.000 1.332 111 H CB -0.633 29.098 29.762 -0.052 0.000 1.386 111 H HN 0.509 nan 8.280 nan 0.000 0.516 112 G N 1.114 109.869 108.800 -0.076 0.000 2.402 112 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.216 112 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.216 112 G C 1.801 176.479 174.900 -0.371 0.000 1.162 112 G CA 0.366 45.387 45.100 -0.131 0.000 0.777 112 G HN 0.316 nan 8.290 nan 0.000 0.539 113 K N 0.004 119.971 120.400 -0.723 0.000 2.097 113 K HA -0.083 4.227 4.320 -0.017 0.000 0.206 113 K C 2.559 178.980 176.600 -0.298 0.000 1.049 113 K CA 1.061 56.959 56.287 -0.647 0.000 0.933 113 K CB -0.126 31.915 32.500 -0.764 0.000 0.717 113 K HN 0.278 nan 8.250 nan 0.000 0.442 114 R N 0.996 121.367 120.500 -0.216 0.000 2.081 114 R HA -0.090 4.240 4.340 -0.017 0.000 0.235 114 R C 2.134 178.388 176.300 -0.075 0.000 1.131 114 R CA 1.442 57.478 56.100 -0.107 0.000 0.960 114 R CB -0.117 30.155 30.300 -0.047 0.000 0.856 114 R HN 0.123 nan 8.270 nan 0.000 0.436 115 M N 0.585 120.143 119.600 -0.071 0.000 2.175 115 M HA -0.106 4.364 4.480 -0.017 0.000 0.264 115 M C 2.044 178.322 176.300 -0.037 0.000 1.063 115 M CA 1.368 56.643 55.300 -0.041 0.000 1.119 115 M CB -0.088 32.493 32.600 -0.032 0.000 1.377 115 M HN 0.185 nan 8.290 nan 0.000 0.415 116 L N -0.315 120.868 121.223 -0.066 0.000 2.622 116 L HA -0.045 4.285 4.340 -0.017 0.000 0.233 116 L C 1.938 178.780 176.870 -0.046 0.000 1.156 116 L CA 0.155 54.969 54.840 -0.044 0.000 0.866 116 L CB -0.457 41.569 42.059 -0.057 0.000 0.980 116 L HN 0.253 nan 8.230 nan 0.000 0.448 117 A N -1.992 120.795 122.820 -0.056 0.000 2.469 117 A HA 0.066 4.376 4.320 -0.017 0.000 0.245 117 A C 0.259 177.822 177.584 -0.036 0.000 1.221 117 A CA -0.247 51.760 52.037 -0.050 0.000 0.946 117 A CB 0.112 19.074 19.000 -0.062 0.000 1.049 117 A HN 0.166 nan 8.150 nan 0.000 0.529 118 D N 0.940 121.328 120.400 -0.021 0.000 2.347 118 D HA 0.269 4.899 4.640 -0.017 0.000 0.235 118 D C -1.581 174.730 176.300 0.019 0.000 1.149 118 D CA -2.124 51.874 54.000 -0.002 0.000 0.850 118 D CB 1.631 42.435 40.800 0.007 0.000 1.061 118 D HN 0.042 nan 8.370 nan 0.000 0.487 119 P HA -0.101 nan 4.420 nan 0.000 0.220 119 P C 1.348 178.728 177.300 0.133 0.000 1.148 119 P CA 0.752 63.840 63.100 -0.021 0.000 0.803 119 P CB 0.302 31.979 31.700 -0.038 0.000 0.782 120 L N -1.659 119.631 121.223 0.111 0.000 2.591 120 L HA 0.125 4.455 4.340 -0.017 0.000 0.228 120 L C 1.251 178.189 176.870 0.114 0.000 1.133 120 L CA -0.069 54.846 54.840 0.125 0.000 0.880 120 L CB -0.331 41.767 42.059 0.065 0.000 1.033 120 L HN -0.065 nan 8.230 nan 0.000 0.450 121 L N 0.705 122.010 121.223 0.136 0.000 2.257 121 L HA 0.146 4.476 4.340 -0.017 0.000 0.290 121 L C 0.725 177.653 176.870 0.097 0.000 1.044 121 L CA -0.254 54.635 54.840 0.081 0.000 0.810 121 L CB 1.381 43.471 42.059 0.052 0.000 1.193 121 L HN 0.111 nan 8.230 nan 0.000 0.425 122 D N 3.456 123.841 120.400 -0.025 0.000 2.183 122 D HA -0.025 4.605 4.640 -0.017 0.000 0.203 122 D C 0.445 176.737 176.300 -0.014 0.000 0.969 122 D CA 1.270 55.201 54.000 -0.115 0.000 0.842 122 D CB 0.653 41.365 40.800 -0.147 0.000 0.957 122 D HN 0.379 nan 8.370 nan 0.000 0.484 123 M N 0.591 120.189 119.600 -0.003 0.000 2.433 123 M HA 0.314 4.784 4.480 -0.017 0.000 0.290 123 M C -2.227 174.065 176.300 -0.013 0.000 1.173 123 M CA -0.537 54.764 55.300 0.000 0.000 0.905 123 M CB 2.965 35.560 32.600 -0.008 0.000 1.692 123 M HN -0.403 nan 8.290 nan 0.000 0.462 124 V N 4.079 123.986 119.914 -0.011 0.000 2.531 124 V HA 0.553 4.663 4.120 -0.017 0.000 0.301 124 V C -0.863 175.208 176.094 -0.039 0.000 1.034 124 V CA -0.765 61.520 62.300 -0.025 0.000 0.865 124 V CB 1.903 33.731 31.823 0.009 0.000 0.995 124 V HN 0.676 nan 8.190 nan 0.000 0.424 125 V N 6.360 126.215 119.914 -0.098 0.000 2.398 125 V HA 0.477 4.587 4.120 -0.017 0.000 0.286 125 V C -0.202 175.859 176.094 -0.056 0.000 1.026 125 V CA -0.383 61.837 62.300 -0.133 0.000 0.868 125 V CB 1.637 33.252 31.823 -0.346 0.000 0.982 125 V HN 0.686 nan 8.190 nan 0.000 0.443 126 L N 4.006 125.263 121.223 0.056 0.000 2.435 126 L HA 0.428 4.758 4.340 -0.017 0.000 0.253 126 L C -0.339 176.687 176.870 0.260 0.000 1.087 126 L CA -0.411 54.575 54.840 0.244 0.000 0.950 126 L CB 1.010 43.292 42.059 0.372 0.000 1.304 126 L HN 0.543 nan 8.230 nan 0.000 0.453 127 D N 3.578 124.094 120.400 0.192 0.000 2.343 127 D HA 0.080 4.710 4.640 -0.017 0.000 0.255 127 D C 0.549 177.080 176.300 0.384 0.000 1.187 127 D CA 0.510 54.643 54.000 0.222 0.000 0.875 127 D CB 0.678 41.574 40.800 0.160 0.000 1.136 127 D HN 0.373 nan 8.370 nan 0.000 0.469 128 E N 2.065 122.481 120.200 0.360 0.000 2.868 128 E HA -0.242 4.098 4.350 -0.017 0.000 0.278 128 E C 1.075 177.895 176.600 0.367 0.000 1.009 128 E CA 0.236 56.911 56.400 0.459 0.000 0.856 128 E CB -1.954 28.035 29.700 0.482 0.000 1.428 128 E HN 0.559 nan 8.360 nan 0.000 0.423 129 L N 0.563 121.913 121.223 0.212 0.000 2.291 129 L HA -0.090 4.240 4.340 -0.017 0.000 0.214 129 L C 2.463 179.199 176.870 -0.222 0.000 1.120 129 L CA 2.429 57.142 54.840 -0.212 0.000 0.799 129 L CB -0.417 41.525 42.059 -0.196 0.000 0.925 129 L HN 0.367 nan 8.230 nan 0.000 0.446 130 T N -2.791 111.670 114.554 -0.155 0.000 2.720 130 T HA -0.297 4.043 4.350 -0.017 0.000 0.268 130 T C 1.770 176.357 174.700 -0.190 0.000 1.037 130 T CA 1.945 63.908 62.100 -0.229 0.000 1.144 130 T CB -1.173 67.490 68.868 -0.342 0.000 0.864 130 T HN 0.496 nan 8.240 nan 0.000 0.444 131 Y N 1.364 121.694 120.300 0.049 0.000 2.207 131 Y HA -0.023 4.517 4.550 -0.017 0.000 0.287 131 Y C 2.921 178.883 175.900 0.103 0.000 1.156 131 Y CA 0.876 59.031 58.100 0.091 0.000 1.182 131 Y CB -0.711 37.804 38.460 0.092 0.000 0.979 131 Y HN 0.106 nan 8.280 nan 0.000 0.521 132 M N -0.753 118.888 119.600 0.069 0.000 2.117 132 M HA -0.169 4.301 4.480 -0.017 0.000 0.262 132 M C 2.134 178.440 176.300 0.011 0.000 1.065 132 M CA 1.207 56.493 55.300 -0.023 0.000 1.114 132 M CB -1.181 31.175 32.600 -0.406 0.000 1.361 132 M HN 0.192 nan 8.290 nan 0.000 0.408 133 V N 0.212 120.082 119.914 -0.073 0.000 2.488 133 V HA -0.099 4.011 4.120 -0.017 0.000 0.246 133 V C 2.660 178.805 176.094 0.085 0.000 1.046 133 V CA 1.452 63.718 62.300 -0.057 0.000 1.053 133 V CB -1.186 30.572 31.823 -0.110 0.000 0.679 133 V HN 0.459 nan 8.190 nan 0.000 0.458 134 A N -1.156 121.781 122.820 0.195 0.000 2.019 134 A HA -0.175 4.135 4.320 -0.017 0.000 0.219 134 A C 1.851 179.672 177.584 0.395 0.000 1.164 134 A CA 1.503 53.721 52.037 0.302 0.000 0.644 134 A CB -0.608 18.635 19.000 0.405 0.000 0.805 134 A HN 0.699 nan 8.150 nan 0.000 0.449 135 Y N -1.661 118.701 120.300 0.103 0.000 2.524 135 Y HA 0.192 4.733 4.550 -0.016 0.000 0.266 135 Y C 0.633 176.337 175.900 -0.326 0.000 1.180 135 Y CA -0.178 57.910 58.100 -0.021 0.000 1.244 135 Y CB 0.404 38.964 38.460 0.167 0.000 1.125 135 Y HN 0.383 nan 8.280 nan 0.000 0.524 136 D N -0.232 120.144 120.400 -0.039 0.000 2.772 136 D HA -0.278 4.352 4.640 -0.017 0.000 0.233 136 D C -0.104 176.080 176.300 -0.193 0.000 1.143 136 D CA 0.870 54.793 54.000 -0.129 0.000 0.700 136 D CB -1.517 39.202 40.800 -0.134 0.000 1.076 136 D HN 0.563 nan 8.370 nan 0.000 0.430 137 Y N -1.160 119.154 120.300 0.024 0.000 2.478 137 Y HA 0.331 4.871 4.550 -0.016 0.000 0.261 137 Y C 0.803 176.658 175.900 -0.075 0.000 1.127 137 Y CA -0.275 57.829 58.100 0.007 0.000 1.288 137 Y CB 0.642 39.129 38.460 0.044 0.000 1.084 137 Y HN 0.129 nan 8.280 nan 0.000 0.530 138 L N 1.510 122.710 121.223 -0.037 0.000 2.438 138 L HA 0.503 4.833 4.340 -0.017 0.000 0.270 138 L C -2.831 173.894 176.870 -0.242 0.000 0.972 138 L CA -2.682 52.014 54.840 -0.241 0.000 0.831 138 L CB 1.488 43.252 42.059 -0.491 0.000 1.273 138 L HN -0.272 nan 8.230 nan 0.000 0.405 139 P HA 0.080 nan 4.420 nan 0.000 0.271 139 P C 0.761 177.941 177.300 -0.200 0.000 1.226 139 P CA -0.300 62.712 63.100 -0.148 0.000 0.765 139 P CB 0.723 32.381 31.700 -0.069 0.000 0.835 140 L N 4.503 125.605 121.223 -0.202 0.000 2.013 140 L HA -0.265 4.065 4.340 -0.017 0.000 0.212 140 L C 1.741 178.509 176.870 -0.171 0.000 1.073 140 L CA 2.172 56.862 54.840 -0.251 0.000 0.753 140 L CB -1.104 40.741 42.059 -0.356 0.000 0.890 140 L HN 0.245 nan 8.230 nan 0.000 0.432 141 E N -0.244 119.888 120.200 -0.113 0.000 2.118 141 E HA -0.232 4.108 4.350 -0.017 0.000 0.195 141 E C 2.054 178.653 176.600 -0.001 0.000 0.992 141 E CA 1.722 58.091 56.400 -0.052 0.000 0.804 141 E CB -0.575 29.106 29.700 -0.031 0.000 0.741 141 E HN 0.614 nan 8.360 nan 0.000 0.458 142 E N 0.467 120.677 120.200 0.016 0.000 2.110 142 E HA -0.125 4.215 4.350 -0.017 0.000 0.193 142 E C 2.108 178.841 176.600 0.223 0.000 0.988 142 E CA 1.172 57.661 56.400 0.148 0.000 0.804 142 E CB 0.023 29.865 29.700 0.237 0.000 0.745 142 E HN 0.150 nan 8.360 nan 0.000 0.458 143 V N 1.801 121.731 119.914 0.027 0.000 2.270 143 V HA -0.245 3.865 4.120 -0.017 0.000 0.245 143 V C 2.323 178.469 176.094 0.087 0.000 1.043 143 V CA 1.162 63.486 62.300 0.040 0.000 1.014 143 V CB -0.350 31.349 31.823 -0.206 0.000 0.645 143 V HN 0.261 nan 8.190 nan 0.000 0.447 144 I N 0.200 120.775 120.570 0.008 0.000 2.264 144 I HA -0.228 3.932 4.170 -0.017 0.000 0.248 144 I C 2.682 178.824 176.117 0.042 0.000 1.111 144 I CA 1.938 63.244 61.300 0.010 0.000 1.382 144 I CB -1.390 36.595 38.000 -0.025 0.000 1.060 144 I HN 0.365 nan 8.210 nan 0.000 0.418 145 S N 0.573 116.309 115.700 0.061 0.000 2.345 145 S HA -0.111 4.349 4.470 -0.017 0.000 0.220 145 S C 2.252 176.893 174.600 0.069 0.000 1.031 145 S CA 1.495 59.730 58.200 0.060 0.000 0.996 145 S CB -0.168 63.069 63.200 0.063 0.000 0.882 145 S HN 0.485 nan 8.310 nan 0.000 0.445 146 A N 1.258 124.150 122.820 0.119 0.000 1.940 146 A HA 0.012 4.322 4.320 -0.017 0.000 0.219 146 A C 2.196 179.823 177.584 0.072 0.000 1.176 146 A CA 1.413 53.503 52.037 0.088 0.000 0.631 146 A CB -0.741 18.325 19.000 0.111 0.000 0.814 146 A HN 0.579 nan 8.150 nan 0.000 0.446 147 L N -0.646 120.635 121.223 0.097 0.000 2.056 147 L HA -0.161 4.169 4.340 -0.017 0.000 0.207 147 L C 2.290 179.181 176.870 0.035 0.000 1.078 147 L CA 1.174 56.055 54.840 0.067 0.000 0.749 147 L CB -0.593 41.504 42.059 0.063 0.000 0.901 147 L HN 0.329 nan 8.230 nan 0.000 0.433 148 N N 0.298 119.016 118.700 0.031 0.000 2.244 148 N HA -0.108 4.622 4.740 -0.017 0.000 0.183 148 N C 1.596 177.110 175.510 0.007 0.000 1.016 148 N CA 1.436 54.495 53.050 0.015 0.000 0.866 148 N CB -0.119 38.375 38.487 0.012 0.000 0.980 148 N HN 0.278 nan 8.380 nan 0.000 0.430 149 A N 1.155 123.980 122.820 0.008 0.000 2.251 149 A HA 0.019 4.329 4.320 -0.017 0.000 0.209 149 A C 0.824 178.398 177.584 -0.016 0.000 1.187 149 A CA -0.285 51.748 52.037 -0.005 0.000 0.823 149 A CB -0.246 18.752 19.000 -0.004 0.000 0.846 149 A HN 0.346 nan 8.150 nan 0.000 0.486 150 R N 0.056 120.550 120.500 -0.011 0.000 2.827 150 R HA 0.288 4.618 4.340 -0.017 0.000 0.269 150 R C -2.630 173.642 176.300 -0.047 0.000 1.048 150 R CA -1.143 54.945 56.100 -0.021 0.000 1.173 150 R CB -0.898 29.402 30.300 -0.000 0.000 1.070 150 R HN -0.057 nan 8.270 nan 0.000 0.498 151 P HA -0.015 nan 4.420 nan 0.000 0.266 151 P C 0.617 177.822 177.300 -0.158 0.000 1.195 151 P CA 0.409 63.406 63.100 -0.171 0.000 0.768 151 P CB 0.726 32.249 31.700 -0.295 0.000 0.838 152 G N 2.050 110.753 108.800 -0.162 0.000 2.475 152 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.220 152 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.220 152 G C 1.080 175.979 174.900 -0.002 0.000 1.125 152 G CA 0.710 45.764 45.100 -0.077 0.000 0.755 152 G HN 0.820 nan 8.290 nan 0.000 0.565 153 H N -1.170 117.898 119.070 -0.003 0.000 2.539 153 H HA 0.262 4.809 4.556 -0.016 0.000 0.267 153 H C 1.116 176.443 175.328 -0.002 0.000 0.982 153 H CA -0.133 55.913 56.048 -0.003 0.000 1.146 153 H CB 0.089 29.849 29.762 -0.002 0.000 1.382 153 H HN 0.353 nan 8.280 nan 0.000 0.577 154 Q N 2.416 122.420 119.800 0.340 0.000 2.286 154 Q HA 0.107 4.437 4.340 -0.017 0.000 0.267 154 Q C -0.758 175.304 176.000 0.104 0.000 1.028 154 Q CA -0.105 55.844 55.803 0.243 0.000 0.901 154 Q CB 0.868 29.704 28.738 0.164 0.000 1.183 154 Q HN 0.215 nan 8.270 nan 0.000 0.392 155 T N 3.345 117.941 114.554 0.070 0.000 2.837 155 T HA 0.449 4.789 4.350 -0.017 0.000 0.285 155 T C -0.800 173.916 174.700 0.026 0.000 0.984 155 T CA -0.511 61.610 62.100 0.036 0.000 1.049 155 T CB 1.107 69.988 68.868 0.023 0.000 0.947 155 T HN 0.390 nan 8.240 nan 0.000 0.472 156 V N 4.760 124.684 119.914 0.016 0.000 2.495 156 V HA 0.550 4.660 4.120 -0.017 0.000 0.298 156 V C -0.351 175.743 176.094 -0.001 0.000 1.031 156 V CA -0.851 61.459 62.300 0.017 0.000 0.871 156 V CB 1.654 33.499 31.823 0.036 0.000 0.988 156 V HN 0.756 nan 8.190 nan 0.000 0.432 157 I N 5.290 125.861 120.570 0.001 0.000 2.378 157 I HA 0.505 4.665 4.170 -0.017 0.000 0.291 157 I C -0.477 175.654 176.117 0.023 0.000 0.992 157 I CA -0.104 61.195 61.300 -0.002 0.000 1.154 157 I CB 1.639 39.663 38.000 0.040 0.000 1.315 157 I HN 0.428 nan 8.210 nan 0.000 0.448 158 I N 5.354 125.930 120.570 0.010 0.000 2.441 158 I HA 0.480 4.640 4.170 -0.017 0.000 0.295 158 I C 0.097 176.261 176.117 0.078 0.000 0.994 158 I CA -0.309 61.019 61.300 0.046 0.000 1.144 158 I CB 2.105 40.114 38.000 0.014 0.000 1.314 158 I HN 0.593 nan 8.210 nan 0.000 0.445 159 T N 1.822 116.448 114.554 0.121 0.000 2.906 159 T HA 0.935 5.275 4.350 -0.017 0.000 0.295 159 T C -0.407 174.363 174.700 0.116 0.000 1.075 159 T CA -0.687 61.509 62.100 0.159 0.000 1.005 159 T CB 2.184 71.178 68.868 0.210 0.000 1.136 159 T HN 1.137 nan 8.240 nan 0.000 0.498 160 G N 1.200 110.058 108.800 0.096 0.000 2.312 160 G HA2 0.292 4.242 3.960 -0.017 0.000 0.347 160 G HA3 0.292 4.242 3.960 -0.017 0.000 0.347 160 G C -1.155 173.670 174.900 -0.126 0.000 1.564 160 G CA -1.221 43.861 45.100 -0.029 0.000 0.981 160 G HN 0.849 nan 8.290 nan 0.000 0.678 161 R N -0.275 120.114 120.500 -0.186 0.000 2.679 161 R HA 0.500 4.830 4.340 -0.017 0.000 0.269 161 R C 1.361 177.533 176.300 -0.214 0.000 1.076 161 R CA 0.876 56.923 56.100 -0.088 0.000 1.160 161 R CB 0.632 30.976 30.300 0.072 0.000 1.054 161 R HN 2.164 nan 8.270 nan 0.000 0.507 162 G N 1.531 110.280 108.800 -0.084 0.000 2.386 162 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.295 162 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.295 162 G C 0.150 174.997 174.900 -0.088 0.000 0.979 162 G CA 0.191 45.249 45.100 -0.069 0.000 1.193 162 G HN 0.693 nan 8.290 nan 0.000 0.508 163 C N 2.534 121.790 119.300 -0.074 0.000 2.653 163 C HA 0.391 4.841 4.460 -0.017 0.000 0.421 163 C C 1.399 176.383 174.990 -0.011 0.000 1.334 163 C CA -1.082 57.906 59.018 -0.050 0.000 1.885 163 C CB -0.148 27.569 27.740 -0.038 0.000 2.645 163 C HN 0.682 nan 8.230 nan 0.000 0.601 164 H N 4.934 123.961 119.070 -0.072 0.000 3.034 164 H HA 0.012 4.558 4.556 -0.017 0.000 0.324 164 H C 1.476 176.775 175.328 -0.048 0.000 1.015 164 H CA 1.061 57.075 56.048 -0.057 0.000 1.429 164 H CB 0.441 30.165 29.762 -0.064 0.000 1.429 164 H HN 0.889 nan 8.280 nan 0.000 0.585 165 R N 3.223 123.615 120.500 -0.180 0.000 2.117 165 R HA -0.167 4.163 4.340 -0.017 0.000 0.243 165 R C 0.584 176.970 176.300 0.142 0.000 1.143 165 R CA 1.981 58.059 56.100 -0.038 0.000 0.968 165 R CB 0.102 30.331 30.300 -0.118 0.000 0.863 165 R HN 0.650 nan 8.270 nan 0.000 0.444 166 D N 0.048 120.718 120.400 0.449 0.000 2.312 166 D HA -0.076 4.554 4.640 -0.017 0.000 0.211 166 D C 1.795 178.148 176.300 0.089 0.000 0.964 166 D CA 0.813 54.937 54.000 0.206 0.000 0.877 166 D CB 0.025 40.893 40.800 0.114 0.000 0.924 166 D HN 0.387 nan 8.370 nan 0.000 0.515 167 I N 0.067 120.699 120.570 0.105 0.000 2.480 167 I HA -0.100 4.060 4.170 -0.017 0.000 0.251 167 I C 2.216 178.342 176.117 0.014 0.000 1.124 167 I CA 0.270 61.582 61.300 0.021 0.000 1.444 167 I CB 0.150 38.148 38.000 -0.004 0.000 1.098 167 I HN -0.070 nan 8.210 nan 0.000 0.428 168 L N 0.463 121.701 121.223 0.026 0.000 2.131 168 L HA -0.235 4.095 4.340 -0.017 0.000 0.210 168 L C 1.922 178.790 176.870 -0.003 0.000 1.092 168 L CA 1.224 56.063 54.840 -0.001 0.000 0.759 168 L CB -0.596 41.460 42.059 -0.005 0.000 0.903 168 L HN 0.293 nan 8.230 nan 0.000 0.435 169 D N -0.246 120.161 120.400 0.011 0.000 2.183 169 D HA -0.130 4.500 4.640 -0.017 0.000 0.203 169 D C 2.106 178.406 176.300 -0.001 0.000 0.969 169 D CA 0.867 54.870 54.000 0.005 0.000 0.842 169 D CB 0.079 40.887 40.800 0.013 0.000 0.957 169 D HN 0.158 nan 8.370 nan 0.000 0.484 170 L N 0.771 121.994 121.223 -0.000 0.000 2.217 170 L HA 0.111 4.441 4.340 -0.017 0.000 0.211 170 L C 0.847 177.710 176.870 -0.012 0.000 1.107 170 L CA 0.398 55.236 54.840 -0.005 0.000 0.783 170 L CB -0.481 41.576 42.059 -0.003 0.000 0.919 170 L HN -0.171 nan 8.230 nan 0.000 0.442 171 A N -0.680 122.127 122.820 -0.020 0.000 2.445 171 A HA 0.036 4.346 4.320 -0.017 0.000 0.242 171 A C 0.930 178.492 177.584 -0.037 0.000 1.075 171 A CA 0.171 52.187 52.037 -0.036 0.000 0.777 171 A CB 0.004 18.969 19.000 -0.057 0.000 1.013 171 A HN 0.395 nan 8.150 nan 0.000 0.493 172 D N 0.270 120.645 120.400 -0.043 0.000 2.183 172 D HA 0.021 4.651 4.640 -0.017 0.000 0.205 172 D C 0.033 176.304 176.300 -0.048 0.000 0.962 172 D CA 1.474 55.452 54.000 -0.037 0.000 0.849 172 D CB 0.198 40.980 40.800 -0.029 0.000 0.978 172 D HN 0.516 nan 8.370 nan 0.000 0.488 173 T N 0.716 115.223 114.554 -0.079 0.000 2.881 173 T HA 0.462 4.802 4.350 -0.017 0.000 0.290 173 T C -0.572 174.041 174.700 -0.145 0.000 1.000 173 T CA -0.525 61.517 62.100 -0.096 0.000 0.978 173 T CB 2.973 71.772 68.868 -0.114 0.000 0.997 173 T HN -0.326 nan 8.240 nan 0.000 0.443 174 V N 2.784 122.630 119.914 -0.113 0.000 2.482 174 V HA 0.506 4.616 4.120 -0.017 0.000 0.295 174 V C -0.310 175.740 176.094 -0.073 0.000 1.026 174 V CA -0.706 61.523 62.300 -0.117 0.000 0.856 174 V CB 1.926 33.709 31.823 -0.066 0.000 1.001 174 V HN 0.919 nan 8.190 nan 0.000 0.424 175 S N 3.669 119.321 115.700 -0.081 0.000 2.456 175 S HA 0.401 4.861 4.470 -0.017 0.000 0.316 175 S C -0.335 174.333 174.600 0.113 0.000 1.089 175 S CA -0.485 57.753 58.200 0.062 0.000 1.101 175 S CB 1.257 64.587 63.200 0.218 0.000 0.995 175 S HN 0.809 nan 8.310 nan 0.000 0.468 176 E N 3.733 123.986 120.200 0.088 0.000 2.081 176 E HA 0.228 4.568 4.350 -0.017 0.000 0.276 176 E C -1.167 175.491 176.600 0.096 0.000 0.950 176 E CA -0.710 55.741 56.400 0.085 0.000 0.776 176 E CB 0.455 30.185 29.700 0.049 0.000 1.094 176 E HN 0.346 nan 8.360 nan 0.000 0.402 177 L N 5.038 126.328 121.223 0.113 0.000 2.433 177 L HA 0.164 4.494 4.340 -0.017 0.000 0.284 177 L C 0.391 177.307 176.870 0.077 0.000 1.120 177 L CA 0.314 55.211 54.840 0.094 0.000 0.879 177 L CB 0.059 42.174 42.059 0.094 0.000 1.232 177 L HN 0.382 nan 8.230 nan 0.000 0.454 178 R N 6.858 127.396 120.500 0.063 0.000 2.234 178 R HA 0.396 4.726 4.340 -0.017 0.000 0.324 178 R C -2.371 173.964 176.300 0.058 0.000 1.054 178 R CA -1.366 54.767 56.100 0.055 0.000 0.912 178 R CB 0.602 30.928 30.300 0.043 0.000 1.030 178 R HN 0.245 nan 8.270 nan 0.000 0.455 179 P HA 0.041 nan 4.420 nan 0.000 0.273 179 P C -0.023 177.314 177.300 0.062 0.000 1.428 179 P CA -0.161 62.988 63.100 0.082 0.000 0.995 179 P CB 1.078 32.839 31.700 0.101 0.000 1.286 180 V N 2.764 122.706 119.914 0.047 0.000 2.719 180 V HA -0.003 4.107 4.120 -0.017 0.000 0.252 180 V C 1.134 177.251 176.094 0.039 0.000 1.065 180 V CA 1.566 63.887 62.300 0.035 0.000 1.086 180 V CB -0.586 31.252 31.823 0.024 0.000 0.700 180 V HN 0.528 nan 8.190 nan 0.000 0.467 181 K N -1.124 119.305 120.400 0.047 0.000 2.578 181 K HA 0.372 4.682 4.320 -0.017 0.000 0.269 181 K C -1.750 174.898 176.600 0.080 0.000 0.941 181 K CA -0.633 55.686 56.287 0.054 0.000 0.847 181 K CB 2.334 34.846 32.500 0.020 0.000 1.397 181 K HN 0.127 nan 8.250 nan 0.000 0.422 182 H N 0.711 119.787 119.070 0.010 0.000 2.947 182 H HA 0.495 5.041 4.556 -0.017 0.000 0.354 182 H C -1.327 174.005 175.328 0.007 0.000 1.085 182 H CA -0.162 55.892 56.048 0.010 0.000 1.253 182 H CB 1.952 31.723 29.762 0.015 0.000 1.757 182 H HN 0.832 nan 8.280 nan 0.000 0.523 183 A N 0.000 122.896 122.820 0.126 0.000 2.254 183 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 183 A CA 0.000 52.118 52.037 0.134 0.000 0.836 183 A CB 0.000 19.004 19.000 0.007 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486