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 1hxm_1_E DATA FIRST_RESID 1 DATA SEQUENCE AIELVPEHQT VPVSIGVPAT LRcSMKGEAI GNYYINWYRK TQGNTMTFIY DATA SEQUENCE REKDIYGPGF KDNFQGDIDI AKNLAVLKIL APSERDEGSY YcACDTLGMG DATA SEQUENCE GEYTDKLIFG KGTRVTVEPR SQPHTKPSVF VMKNGTNVAc LVKEFYPKDI DATA SEQUENCE RINLVSSKKI TEFDPAIVIS PSGKYNAVKL GKYEDSNSVT cSVQHDNKTV DATA SEQUENCE HSTDFE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 I N 1.257 121.821 120.570 -0.010 0.000 2.392 2 I HA 0.686 4.855 4.170 -0.000 0.000 0.295 2 I C -0.677 175.399 176.117 -0.070 0.000 0.985 2 I CA -0.235 61.036 61.300 -0.049 0.000 1.221 2 I CB 1.418 39.359 38.000 -0.098 0.000 1.366 2 I HN 0.592 nan 8.210 nan 0.000 0.467 3 E N 6.979 127.133 120.200 -0.076 0.000 2.372 3 E HA 0.425 4.774 4.350 -0.000 0.000 0.279 3 E C -2.125 174.433 176.600 -0.069 0.000 0.946 3 E CA -0.758 55.606 56.400 -0.061 0.000 0.769 3 E CB 2.172 31.857 29.700 -0.026 0.000 1.230 3 E HN 0.677 nan 8.360 nan 0.000 0.442 4 L N 3.261 124.446 121.223 -0.063 0.000 2.322 4 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 4 L C -1.019 175.840 176.870 -0.018 0.000 1.014 4 L CA -1.026 53.777 54.840 -0.061 0.000 0.815 4 L CB 1.900 43.899 42.059 -0.099 0.000 1.247 4 L HN 0.355 nan 8.230 nan 0.000 0.421 5 V N 4.171 124.079 119.914 -0.010 0.000 2.482 5 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 5 V C -2.147 173.959 176.094 0.019 0.000 1.026 5 V CA -1.580 60.727 62.300 0.012 0.000 0.856 5 V CB 1.774 33.603 31.823 0.011 0.000 1.001 5 V HN 0.593 nan 8.190 nan 0.000 0.424 6 P HA 0.132 nan 4.420 nan 0.000 0.272 6 P C 0.601 177.897 177.300 -0.007 0.000 1.223 6 P CA 0.052 63.184 63.100 0.053 0.000 0.784 6 P CB 1.728 33.481 31.700 0.089 0.000 0.923 7 E N 1.265 121.416 120.200 -0.083 0.000 2.031 7 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 7 E C 0.142 176.527 176.600 -0.358 0.000 0.994 7 E CA 1.144 57.363 56.400 -0.302 0.000 0.800 7 E CB 0.082 29.475 29.700 -0.512 0.000 0.752 7 E HN 0.559 nan 8.360 nan 0.000 0.447 8 H N -1.165 117.939 119.070 0.056 0.000 2.747 8 H HA 0.203 4.759 4.556 -0.001 0.000 0.371 8 H C 0.403 175.761 175.328 0.050 0.000 1.161 8 H CA -0.548 55.526 56.048 0.044 0.000 1.167 8 H CB 1.602 31.383 29.762 0.033 0.000 1.732 8 H HN 0.116 nan 8.280 nan 0.000 0.544 9 Q N 0.545 120.449 119.800 0.173 0.000 2.049 9 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 9 Q C -0.079 175.984 176.000 0.105 0.000 0.971 9 Q CA 1.214 57.083 55.803 0.111 0.000 0.833 9 Q CB 0.343 29.131 28.738 0.084 0.000 0.896 9 Q HN 0.461 nan 8.270 nan 0.000 0.434 10 T N 0.366 114.982 114.554 0.103 0.000 2.856 10 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 10 T C -0.963 173.783 174.700 0.077 0.000 1.008 10 T CA -0.539 61.608 62.100 0.078 0.000 0.997 10 T CB 2.258 71.155 68.868 0.050 0.000 0.992 10 T HN -0.196 nan 8.240 nan 0.000 0.454 11 V N 5.471 125.425 119.914 0.067 0.000 2.445 11 V HA 0.360 4.479 4.120 -0.000 0.000 0.283 11 V C -2.326 173.781 176.094 0.021 0.000 1.014 11 V CA -1.740 60.589 62.300 0.048 0.000 0.852 11 V CB 1.576 33.447 31.823 0.079 0.000 1.021 11 V HN 0.714 nan 8.190 nan 0.000 0.435 12 P HA 0.459 nan 4.420 nan 0.000 0.278 12 P C -0.748 176.550 177.300 -0.002 0.000 1.238 12 P CA -0.050 63.056 63.100 0.010 0.000 0.794 12 P CB 2.175 33.881 31.700 0.010 0.000 0.955 13 V N -0.747 119.166 119.914 -0.000 0.000 3.114 13 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 13 V C -0.617 175.471 176.094 -0.010 0.000 1.168 13 V CA -0.829 61.460 62.300 -0.018 0.000 1.015 13 V CB 1.936 33.734 31.823 -0.042 0.000 1.050 13 V HN 0.476 nan 8.190 nan 0.000 0.433 14 S N 2.633 118.319 115.700 -0.023 0.000 2.501 14 S HA 0.687 5.156 4.470 -0.000 0.000 0.301 14 S C -0.046 174.525 174.600 -0.048 0.000 1.096 14 S CA -0.608 57.579 58.200 -0.022 0.000 1.063 14 S CB 1.390 64.582 63.200 -0.014 0.000 1.042 14 S HN 0.772 nan 8.310 nan 0.000 0.494 15 I N 2.215 122.750 120.570 -0.058 0.000 2.880 15 I HA 0.020 4.190 4.170 -0.000 0.000 0.296 15 I C 1.594 177.661 176.117 -0.083 0.000 1.220 15 I CA 1.063 62.317 61.300 -0.077 0.000 1.435 15 I CB -0.095 37.849 38.000 -0.093 0.000 1.339 15 I HN 1.052 nan 8.210 nan 0.000 0.583 16 G N 4.540 113.285 108.800 -0.092 0.000 2.228 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.270 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.270 16 G C 0.193 175.039 174.900 -0.090 0.000 0.976 16 G CA 0.208 45.252 45.100 -0.093 0.000 0.636 16 G HN 0.473 nan 8.290 nan 0.000 0.542 17 V N 2.404 122.267 119.914 -0.084 0.000 2.318 17 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 17 V C -1.601 174.438 176.094 -0.092 0.000 1.030 17 V CA -1.609 60.645 62.300 -0.077 0.000 0.844 17 V CB 1.321 33.109 31.823 -0.058 0.000 1.015 17 V HN 0.081 nan 8.190 nan 0.000 0.460 18 P HA 0.164 nan 4.420 nan 0.000 0.261 18 P C -0.381 176.856 177.300 -0.106 0.000 1.173 18 P CA 0.685 63.715 63.100 -0.117 0.000 0.760 18 P CB 0.490 32.129 31.700 -0.103 0.000 0.783 19 A N 2.479 125.221 122.820 -0.130 0.000 2.498 19 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 19 A C -0.451 177.049 177.584 -0.139 0.000 1.075 19 A CA -0.409 51.561 52.037 -0.113 0.000 0.714 19 A CB 1.501 20.436 19.000 -0.108 0.000 1.299 19 A HN 0.483 nan 8.150 nan 0.000 0.407 20 T N -0.269 114.218 114.554 -0.112 0.000 2.863 20 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 20 T C -0.687 173.934 174.700 -0.132 0.000 1.009 20 T CA -0.566 61.451 62.100 -0.139 0.000 0.989 20 T CB 0.792 69.597 68.868 -0.106 0.000 1.004 20 T HN 0.524 nan 8.240 nan 0.000 0.455 21 L N 2.350 123.444 121.223 -0.215 0.000 2.329 21 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 21 L C 0.527 177.332 176.870 -0.107 0.000 1.014 21 L CA -0.995 53.740 54.840 -0.175 0.000 0.814 21 L CB 1.771 43.644 42.059 -0.310 0.000 1.257 21 L HN 0.578 nan 8.230 nan 0.000 0.424 22 R N 1.355 121.880 120.500 0.042 0.000 2.892 22 R HA 0.770 5.109 4.340 -0.000 0.000 0.265 22 R C -1.505 174.940 176.300 0.241 0.000 1.025 22 R CA -0.616 55.565 56.100 0.136 0.000 0.982 22 R CB 2.330 32.645 30.300 0.025 0.000 1.185 22 R HN 0.668 nan 8.270 nan 0.000 0.484 23 c N 1.466 120.211 118.600 0.241 0.000 2.817 23 c HA 0.401 4.971 4.570 -0.000 0.000 0.385 23 c C -0.695 173.432 174.090 0.063 0.000 1.050 23 c CA -0.471 55.941 56.329 0.139 0.000 1.245 23 c CB 0.606 43.180 42.510 0.107 0.000 1.706 23 c HN 0.915 nan 8.230 nan 0.000 0.488 24 S N 6.504 122.219 115.700 0.025 0.000 2.578 24 S HA 0.692 5.161 4.470 -0.000 0.000 0.283 24 S C -0.396 174.197 174.600 -0.011 0.000 1.195 24 S CA -0.633 57.574 58.200 0.012 0.000 1.050 24 S CB 1.508 64.713 63.200 0.009 0.000 1.012 24 S HN 1.000 nan 8.310 nan 0.000 0.511 25 M N 2.148 121.740 119.600 -0.013 0.000 2.367 25 M HA 0.468 4.947 4.480 -0.000 0.000 0.339 25 M C -1.316 174.976 176.300 -0.015 0.000 1.177 25 M CA -0.392 54.888 55.300 -0.034 0.000 1.068 25 M CB 0.960 33.535 32.600 -0.041 0.000 1.602 25 M HN 0.582 nan 8.290 nan 0.000 0.457 26 K N 3.379 123.766 120.400 -0.022 0.000 2.640 26 K HA 0.526 4.846 4.320 -0.000 0.000 0.245 26 K C -0.125 176.471 176.600 -0.006 0.000 0.962 26 K CA -0.164 56.120 56.287 -0.006 0.000 0.896 26 K CB 1.433 33.931 32.500 -0.003 0.000 1.147 26 K HN 1.018 nan 8.250 nan 0.000 0.445 27 G N 1.757 110.563 108.800 0.010 0.000 3.259 27 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 27 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 27 G C -0.004 174.927 174.900 0.051 0.000 0.993 27 G CA 0.016 45.129 45.100 0.021 0.000 0.836 27 G HN 0.468 nan 8.290 nan 0.000 0.514 28 E N -1.113 119.127 120.200 0.067 0.000 2.429 28 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 28 E C -0.936 175.734 176.600 0.116 0.000 1.130 28 E CA -0.383 56.084 56.400 0.111 0.000 0.875 28 E CB 0.630 30.454 29.700 0.207 0.000 1.443 28 E HN 0.889 nan 8.360 nan 0.000 0.444 29 A N 1.596 124.488 122.820 0.120 0.000 2.404 29 A HA 0.244 4.564 4.320 -0.000 0.000 0.273 29 A C 0.831 178.512 177.584 0.162 0.000 1.144 29 A CA -0.021 52.076 52.037 0.100 0.000 0.806 29 A CB -0.175 18.860 19.000 0.058 0.000 1.080 29 A HN 0.670 nan 8.150 nan 0.000 0.509 30 I N 2.618 123.265 120.570 0.128 0.000 3.164 30 I HA -0.131 4.038 4.170 -0.000 0.000 0.278 30 I C 1.765 177.964 176.117 0.137 0.000 1.320 30 I CA 1.416 62.804 61.300 0.147 0.000 1.422 30 I CB 0.042 38.091 38.000 0.082 0.000 1.066 30 I HN 0.734 nan 8.210 nan 0.000 0.503 31 G N 0.131 108.983 108.800 0.087 0.000 2.603 31 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 31 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 31 G C 1.176 176.074 174.900 -0.004 0.000 1.140 31 G CA -0.020 45.098 45.100 0.029 0.000 0.800 31 G HN 0.343 nan 8.290 nan 0.000 0.533 32 N N -0.243 118.446 118.700 -0.018 0.000 2.461 32 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 32 N C -0.796 174.513 175.510 -0.335 0.000 1.134 32 N CA 0.316 53.253 53.050 -0.188 0.000 0.878 32 N CB 0.299 38.608 38.487 -0.296 0.000 0.972 32 N HN 0.317 nan 8.380 nan 0.000 0.456 33 Y N -0.873 119.470 120.300 0.072 0.000 2.536 33 Y HA 0.337 4.887 4.550 -0.001 0.000 0.347 33 Y C -0.562 175.433 175.900 0.158 0.000 1.000 33 Y CA -1.021 57.158 58.100 0.131 0.000 1.051 33 Y CB 0.903 39.401 38.460 0.063 0.000 1.259 33 Y HN -0.127 nan 8.280 nan 0.000 0.468 34 Y N 2.274 122.669 120.300 0.158 0.000 2.326 34 Y HA 0.414 4.963 4.550 -0.001 0.000 0.337 34 Y C -0.458 175.475 175.900 0.055 0.000 1.023 34 Y CA -0.890 57.256 58.100 0.076 0.000 1.143 34 Y CB 0.571 39.051 38.460 0.033 0.000 1.183 34 Y HN 0.325 nan 8.280 nan 0.000 0.485 35 I N 4.410 125.071 120.570 0.152 0.000 2.385 35 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 35 I C -0.516 175.645 176.117 0.074 0.000 0.988 35 I CA -0.530 60.811 61.300 0.068 0.000 1.265 35 I CB 0.865 38.904 38.000 0.066 0.000 1.388 35 I HN 0.579 nan 8.210 nan 0.000 0.480 36 N N 4.255 122.928 118.700 -0.045 0.000 2.265 36 N HA 0.596 5.336 4.740 -0.000 0.000 0.300 36 N C -1.812 173.608 175.510 -0.151 0.000 1.148 36 N CA -0.620 52.432 53.050 0.003 0.000 0.772 36 N CB 1.266 39.806 38.487 0.088 0.000 1.434 36 N HN 0.386 nan 8.380 nan 0.000 0.481 37 W N 0.862 122.105 121.300 -0.095 0.000 2.683 37 W HA 0.517 5.177 4.660 -0.000 0.000 0.329 37 W C -0.997 175.345 176.519 -0.294 0.000 1.037 37 W CA -0.388 56.922 57.345 -0.057 0.000 1.232 37 W CB 0.961 30.391 29.460 -0.050 0.000 1.390 37 W HN 0.395 nan 8.180 nan 0.000 0.465 38 Y N 1.770 122.240 120.300 0.284 0.000 2.602 38 Y HA 0.704 5.254 4.550 0.000 0.000 0.342 38 Y C 0.214 176.196 175.900 0.137 0.000 1.029 38 Y CA -1.475 56.723 58.100 0.164 0.000 1.080 38 Y CB 2.313 40.937 38.460 0.274 0.000 1.284 38 Y HN 0.395 nan 8.280 nan 0.000 0.485 39 R N 0.280 120.853 120.500 0.122 0.000 2.739 39 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 39 R C -2.070 174.218 176.300 -0.020 0.000 1.010 39 R CA -1.237 54.752 56.100 -0.185 0.000 0.897 39 R CB 1.992 31.815 30.300 -0.795 0.000 1.236 39 R HN 0.549 nan 8.270 nan 0.000 0.466 40 K N 1.688 122.063 120.400 -0.043 0.000 2.535 40 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 40 K C -1.157 175.446 176.600 0.004 0.000 0.953 40 K CA -0.587 55.729 56.287 0.047 0.000 0.863 40 K CB 2.288 34.882 32.500 0.156 0.000 1.111 40 K HN 0.861 nan 8.250 nan 0.000 0.431 41 T N -0.844 113.729 114.554 0.031 0.000 2.926 41 T HA 0.263 4.613 4.350 -0.000 0.000 0.289 41 T C -0.243 174.492 174.700 0.057 0.000 1.054 41 T CA -1.068 61.065 62.100 0.054 0.000 1.015 41 T CB 1.328 70.244 68.868 0.080 0.000 1.167 41 T HN 0.539 nan 8.240 nan 0.000 0.526 42 Q N 0.608 120.443 119.800 0.058 0.000 2.330 42 Q HA 0.442 4.782 4.340 -0.000 0.000 0.279 42 Q C 1.161 177.188 176.000 0.046 0.000 1.024 42 Q CA 0.450 56.282 55.803 0.048 0.000 0.900 42 Q CB 0.038 28.803 28.738 0.045 0.000 1.221 42 Q HN 1.469 nan 8.270 nan 0.000 0.396 43 G N 2.922 111.745 108.800 0.039 0.000 5.219 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 43 G C -0.367 174.559 174.900 0.044 0.000 1.495 43 G CA -0.025 45.098 45.100 0.038 0.000 0.988 43 G HN 0.734 nan 8.290 nan 0.000 0.707 44 N N 2.586 121.320 118.700 0.057 0.000 2.422 44 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 44 N C -0.562 174.988 175.510 0.066 0.000 1.063 44 N CA 0.493 53.585 53.050 0.070 0.000 0.959 44 N CB 1.311 39.856 38.487 0.097 0.000 1.087 44 N HN 0.455 nan 8.380 nan 0.000 0.483 45 T N 2.103 116.690 114.554 0.055 0.000 2.824 45 T HA 0.243 4.593 4.350 -0.000 0.000 0.280 45 T C 0.715 175.445 174.700 0.049 0.000 0.995 45 T CA -0.458 61.667 62.100 0.043 0.000 1.009 45 T CB 0.805 69.683 68.868 0.016 0.000 0.955 45 T HN 0.499 nan 8.240 nan 0.000 0.452 46 M N 3.656 123.287 119.600 0.051 0.000 3.179 46 M HA -0.157 4.323 4.480 -0.000 0.000 0.169 46 M C 0.166 176.567 176.300 0.167 0.000 1.319 46 M CA 0.256 55.597 55.300 0.068 0.000 0.819 46 M CB -1.528 31.036 32.600 -0.061 0.000 1.251 46 M HN 0.799 nan 8.290 nan 0.000 0.673 47 T N 0.581 115.251 114.554 0.193 0.000 2.902 47 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 47 T C -0.284 174.512 174.700 0.161 0.000 1.009 47 T CA -0.950 61.261 62.100 0.186 0.000 1.051 47 T CB 1.342 70.295 68.868 0.142 0.000 0.999 47 T HN 0.442 nan 8.240 nan 0.000 0.474 48 F N 2.665 122.573 119.950 -0.069 0.000 2.456 48 F HA 0.498 5.024 4.527 -0.001 0.000 0.358 48 F C 0.353 175.725 175.800 -0.714 0.000 1.095 48 F CA -1.193 56.535 58.000 -0.453 0.000 1.216 48 F CB 0.103 38.927 39.000 -0.293 0.000 1.125 48 F HN 0.614 nan 8.300 nan 0.000 0.549 49 I N 4.449 124.051 120.570 -1.615 0.000 3.345 49 I HA 0.134 4.304 4.170 -0.000 0.000 0.258 49 I C -0.989 174.306 176.117 -1.371 0.000 1.134 49 I CA -0.184 60.166 61.300 -1.583 0.000 1.457 49 I CB 0.203 37.599 38.000 -1.007 0.000 1.425 49 I HN 0.546 nan 8.210 nan 0.000 0.461 50 Y N 1.251 120.757 120.300 -1.323 0.000 2.534 50 Y HA 0.634 5.184 4.550 -0.001 0.000 0.345 50 Y C -0.828 174.864 175.900 -0.346 0.000 1.031 50 Y CA -1.129 56.443 58.100 -0.881 0.000 1.022 50 Y CB 1.569 39.704 38.460 -0.540 0.000 1.292 50 Y HN -0.105 nan 8.280 nan 0.000 0.459 51 R N 3.357 123.298 120.500 -0.931 0.000 2.686 51 R HA 0.338 4.677 4.340 -0.000 0.000 0.283 51 R C -1.293 174.443 176.300 -0.940 0.000 0.978 51 R CA -0.925 54.891 56.100 -0.474 0.000 0.897 51 R CB 1.654 31.968 30.300 0.022 0.000 1.192 51 R HN 0.798 nan 8.270 nan 0.000 0.457 52 E N 3.661 123.648 120.200 -0.355 0.000 3.025 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.248 52 E C -1.059 175.436 176.600 -0.175 0.000 0.938 52 E CA 1.332 57.630 56.400 -0.171 0.000 0.958 52 E CB 0.177 29.797 29.700 -0.133 0.000 0.898 52 E HN 0.372 nan 8.360 nan 0.000 0.537 53 K N 4.901 125.283 120.400 -0.029 0.000 5.384 53 K HA -0.143 4.177 4.320 -0.000 0.000 0.808 53 K C -0.813 175.824 176.600 0.061 0.000 1.522 53 K CA 0.746 57.065 56.287 0.052 0.000 1.573 53 K CB -1.485 31.018 32.500 0.004 0.000 2.342 53 K HN 0.907 nan 8.250 nan 0.000 0.297 54 D N -0.274 120.279 120.400 0.256 0.000 2.845 54 D HA -0.242 4.398 4.640 -0.000 0.000 0.229 54 D C 0.308 176.770 176.300 0.271 0.000 1.170 54 D CA 1.388 55.613 54.000 0.375 0.000 0.717 54 D CB -0.830 40.136 40.800 0.276 0.000 1.073 54 D HN 0.528 nan 8.370 nan 0.000 0.424 55 I N 0.452 120.961 120.570 -0.102 0.000 2.304 55 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 55 I C 0.121 176.112 176.117 -0.210 0.000 1.018 55 I CA -0.520 60.747 61.300 -0.054 0.000 1.260 55 I CB 0.544 38.500 38.000 -0.073 0.000 1.390 55 I HN -0.200 nan 8.210 nan 0.000 0.475 56 Y N 3.462 123.865 120.300 0.172 0.000 2.536 56 Y HA 0.627 5.178 4.550 0.001 0.000 0.347 56 Y C 0.824 176.847 175.900 0.205 0.000 1.000 56 Y CA -0.718 57.464 58.100 0.136 0.000 1.051 56 Y CB 2.056 40.633 38.460 0.195 0.000 1.259 56 Y HN 0.571 nan 8.280 nan 0.000 0.468 57 G N 1.297 110.215 108.800 0.197 0.000 2.537 57 G HA2 0.435 4.395 3.960 -0.000 0.000 0.273 57 G HA3 0.435 4.395 3.960 -0.000 0.000 0.273 57 G C -2.850 172.323 174.900 0.454 0.000 1.189 57 G CA -1.820 43.476 45.100 0.327 0.000 0.881 57 G HN 0.328 nan 8.290 nan 0.000 0.535 58 P HA 0.166 nan 4.420 nan 0.000 0.257 58 P C 0.835 178.300 177.300 0.274 0.000 1.189 58 P CA 1.718 64.986 63.100 0.279 0.000 0.780 58 P CB 0.599 32.423 31.700 0.207 0.000 0.772 59 G N 1.993 110.901 108.800 0.180 0.000 2.143 59 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.249 59 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.249 59 G C 0.459 175.328 174.900 -0.050 0.000 0.981 59 G CA -0.327 44.791 45.100 0.030 0.000 0.665 59 G HN 0.443 nan 8.290 nan 0.000 0.528 60 F N -0.202 119.851 119.950 0.172 0.000 2.717 60 F HA 0.328 4.855 4.527 -0.000 0.000 0.297 60 F C 2.200 178.148 175.800 0.247 0.000 1.113 60 F CA 0.805 58.972 58.000 0.279 0.000 1.319 60 F CB 0.286 39.395 39.000 0.182 0.000 1.097 60 F HN 0.137 nan 8.300 nan 0.000 0.595 61 K N 1.000 121.491 120.400 0.151 0.000 2.057 61 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 61 K C 1.521 177.992 176.600 -0.215 0.000 1.049 61 K CA 1.935 57.995 56.287 -0.379 0.000 0.931 61 K CB -0.304 32.024 32.500 -0.287 0.000 0.714 61 K HN 0.068 nan 8.250 nan 0.000 0.440 62 D N -0.053 120.302 120.400 -0.075 0.000 2.084 62 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 62 D C 1.627 177.873 176.300 -0.089 0.000 0.990 62 D CA 1.075 55.028 54.000 -0.078 0.000 0.826 62 D CB -0.290 40.476 40.800 -0.057 0.000 0.971 62 D HN 0.257 nan 8.370 nan 0.000 0.453 63 N N -0.672 117.991 118.700 -0.061 0.000 2.368 63 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 63 N C 0.044 175.350 175.510 -0.340 0.000 1.021 63 N CA 0.179 53.104 53.050 -0.209 0.000 0.888 63 N CB 0.398 38.722 38.487 -0.271 0.000 0.995 63 N HN 0.008 nan 8.380 nan 0.000 0.437 64 F N 0.458 120.423 119.950 0.025 0.000 2.497 64 F HA 0.465 4.992 4.527 -0.001 0.000 0.331 64 F C 0.484 176.322 175.800 0.063 0.000 1.060 64 F CA -0.686 57.357 58.000 0.070 0.000 0.989 64 F CB 1.438 40.578 39.000 0.235 0.000 1.245 64 F HN -0.207 nan 8.300 nan 0.000 0.486 65 Q N 0.889 120.815 119.800 0.210 0.000 2.406 65 Q HA 0.417 4.756 4.340 -0.000 0.000 0.244 65 Q C -0.842 175.104 176.000 -0.089 0.000 0.884 65 Q CA -0.441 55.436 55.803 0.123 0.000 0.813 65 Q CB 1.681 30.418 28.738 -0.002 0.000 1.368 65 Q HN 0.916 nan 8.270 nan 0.000 0.439 66 G N 2.150 110.755 108.800 -0.326 0.000 2.476 66 G HA2 0.519 4.479 3.960 -0.000 0.000 0.286 66 G HA3 0.519 4.479 3.960 -0.000 0.000 0.286 66 G C -0.792 173.772 174.900 -0.560 0.000 1.177 66 G CA 0.150 44.693 45.100 -0.928 0.000 0.870 66 G HN 0.630 nan 8.290 nan 0.000 0.528 67 D N -0.971 119.232 120.400 -0.327 0.000 2.742 67 D HA 0.257 4.896 4.640 -0.000 0.000 0.262 67 D C -1.069 175.253 176.300 0.037 0.000 1.240 67 D CA -0.402 53.554 54.000 -0.073 0.000 0.752 67 D CB 2.090 42.859 40.800 -0.051 0.000 1.290 67 D HN 0.513 nan 8.370 nan 0.000 0.420 68 I N -1.047 119.565 120.570 0.070 0.000 2.545 68 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 68 I C -0.790 175.361 176.117 0.056 0.000 1.040 68 I CA -0.625 60.727 61.300 0.087 0.000 1.068 68 I CB 2.360 40.418 38.000 0.097 0.000 1.251 68 I HN 0.043 nan 8.210 nan 0.000 0.424 69 D N 6.853 127.286 120.400 0.054 0.000 2.540 69 D HA 0.328 4.968 4.640 -0.000 0.000 0.251 69 D C 1.205 177.527 176.300 0.037 0.000 1.159 69 D CA -0.376 53.647 54.000 0.038 0.000 0.974 69 D CB 0.745 41.565 40.800 0.033 0.000 0.996 69 D HN 0.717 nan 8.370 nan 0.000 0.512 70 I N 1.531 122.122 120.570 0.034 0.000 2.502 70 I HA -0.308 3.862 4.170 -0.000 0.000 0.258 70 I C 2.571 178.704 176.117 0.026 0.000 1.172 70 I CA 0.794 62.113 61.300 0.031 0.000 1.430 70 I CB -0.319 37.696 38.000 0.025 0.000 1.086 70 I HN 0.270 nan 8.210 nan 0.000 0.440 71 A N 0.851 123.685 122.820 0.023 0.000 1.927 71 A HA -0.246 4.073 4.320 -0.000 0.000 0.220 71 A C 1.769 179.365 177.584 0.021 0.000 1.185 71 A CA 1.966 54.015 52.037 0.019 0.000 0.639 71 A CB -0.249 18.761 19.000 0.017 0.000 0.820 71 A HN 0.347 nan 8.150 nan 0.000 0.451 72 K N -0.323 120.091 120.400 0.024 0.000 3.098 72 K HA 0.220 4.539 4.320 -0.000 0.000 0.170 72 K C -0.649 175.968 176.600 0.028 0.000 1.106 72 K CA -0.356 55.945 56.287 0.024 0.000 0.864 72 K CB -0.552 31.960 32.500 0.020 0.000 1.047 72 K HN 0.248 nan 8.250 nan 0.000 0.609 73 N N 1.235 119.955 118.700 0.033 0.000 2.730 73 N HA -0.257 4.482 4.740 -0.000 0.000 0.266 73 N C -0.685 174.847 175.510 0.038 0.000 0.949 73 N CA 1.028 54.101 53.050 0.038 0.000 0.829 73 N CB -0.692 37.816 38.487 0.035 0.000 0.916 73 N HN 0.456 nan 8.380 nan 0.000 0.558 74 L N -1.055 120.197 121.223 0.047 0.000 2.334 74 L HA 0.789 5.129 4.340 -0.000 0.000 0.276 74 L C -0.411 176.518 176.870 0.098 0.000 1.014 74 L CA -1.074 53.804 54.840 0.062 0.000 0.815 74 L CB 1.987 44.077 42.059 0.053 0.000 1.268 74 L HN 0.116 nan 8.230 nan 0.000 0.428 75 A N 4.661 127.571 122.820 0.150 0.000 2.331 75 A HA 0.763 5.082 4.320 -0.000 0.000 0.320 75 A C -0.848 176.986 177.584 0.417 0.000 1.138 75 A CA -0.113 52.083 52.037 0.266 0.000 0.790 75 A CB 1.218 20.341 19.000 0.205 0.000 1.206 75 A HN 1.391 nan 8.150 nan 0.000 0.470 76 V N 0.649 120.741 119.914 0.296 0.000 2.769 76 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 76 V C -1.036 174.911 176.094 -0.246 0.000 1.061 76 V CA -0.930 61.414 62.300 0.075 0.000 0.931 76 V CB 1.569 33.387 31.823 -0.009 0.000 1.010 76 V HN 1.114 nan 8.190 nan 0.000 0.433 77 L N 2.868 123.744 121.223 -0.578 0.000 2.482 77 L HA 0.640 4.979 4.340 -0.000 0.000 0.269 77 L C -0.565 176.052 176.870 -0.423 0.000 0.967 77 L CA -0.393 53.990 54.840 -0.762 0.000 0.851 77 L CB 1.586 42.718 42.059 -1.544 0.000 1.242 77 L HN 0.987 nan 8.230 nan 0.000 0.404 78 K N 5.662 125.912 120.400 -0.251 0.000 2.185 78 K HA 0.619 4.939 4.320 -0.000 0.000 0.269 78 K C -1.102 175.382 176.600 -0.193 0.000 0.987 78 K CA -0.532 55.639 56.287 -0.192 0.000 0.865 78 K CB 0.928 33.340 32.500 -0.148 0.000 1.090 78 K HN 0.710 nan 8.250 nan 0.000 0.450 79 I N 7.128 127.540 120.570 -0.262 0.000 2.312 79 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 79 I C 1.006 176.915 176.117 -0.347 0.000 1.008 79 I CA -0.533 60.495 61.300 -0.453 0.000 1.226 79 I CB 1.142 38.886 38.000 -0.428 0.000 1.371 79 I HN 0.660 nan 8.210 nan 0.000 0.468 80 L N 5.327 126.330 121.223 -0.366 0.000 2.049 80 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 80 L C 1.284 178.022 176.870 -0.221 0.000 1.074 80 L CA 0.799 55.493 54.840 -0.243 0.000 0.749 80 L CB -0.221 41.714 42.059 -0.206 0.000 0.907 80 L HN 0.700 nan 8.230 nan 0.000 0.439 81 A N 0.067 122.733 122.820 -0.257 0.000 2.842 81 A HA 0.547 4.867 4.320 -0.000 0.000 0.339 81 A C -2.475 174.988 177.584 -0.202 0.000 1.177 81 A CA -1.285 50.635 52.037 -0.195 0.000 0.797 81 A CB -0.146 18.759 19.000 -0.158 0.000 1.094 81 A HN -0.054 nan 8.150 nan 0.000 0.474 82 P HA 0.181 nan 4.420 nan 0.000 0.266 82 P C 0.384 177.628 177.300 -0.094 0.000 1.193 82 P CA 0.589 63.605 63.100 -0.141 0.000 0.770 82 P CB 0.936 32.569 31.700 -0.112 0.000 0.836 83 S N 0.274 115.941 115.700 -0.054 0.000 2.776 83 S HA 0.347 4.817 4.470 -0.000 0.000 0.292 83 S C 0.732 175.330 174.600 -0.003 0.000 1.187 83 S CA -0.657 57.519 58.200 -0.040 0.000 0.834 83 S CB 0.901 64.074 63.200 -0.044 0.000 1.199 83 S HN 0.213 nan 8.310 nan 0.000 0.514 84 E N 1.144 121.340 120.200 -0.006 0.000 2.058 84 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 84 E C 1.878 178.508 176.600 0.051 0.000 0.997 84 E CA 1.445 57.855 56.400 0.016 0.000 0.801 84 E CB -0.346 29.356 29.700 0.003 0.000 0.746 84 E HN 0.563 nan 8.360 nan 0.000 0.450 85 R N 0.802 121.330 120.500 0.047 0.000 2.249 85 R HA -0.119 4.220 4.340 -0.000 0.000 0.230 85 R C 0.735 177.121 176.300 0.143 0.000 1.121 85 R CA 1.171 57.316 56.100 0.075 0.000 0.997 85 R CB -0.157 30.171 30.300 0.047 0.000 0.867 85 R HN 0.245 nan 8.270 nan 0.000 0.465 86 D N 0.350 120.850 120.400 0.166 0.000 2.339 86 D HA -0.049 4.591 4.640 -0.000 0.000 0.217 86 D C 0.164 176.663 176.300 0.331 0.000 1.050 86 D CA 0.277 54.461 54.000 0.307 0.000 0.856 86 D CB 0.127 41.075 40.800 0.246 0.000 0.922 86 D HN 0.311 nan 8.370 nan 0.000 0.518 87 E N 0.576 120.902 120.200 0.210 0.000 2.316 87 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 87 E C 0.244 176.964 176.600 0.201 0.000 1.029 87 E CA -0.236 56.282 56.400 0.197 0.000 0.871 87 E CB 0.635 30.408 29.700 0.122 0.000 1.022 87 E HN 0.150 nan 8.360 nan 0.000 0.418 88 G N 2.298 111.239 108.800 0.235 0.000 2.344 88 G HA2 0.081 4.041 3.960 -0.000 0.000 0.282 88 G HA3 0.081 4.041 3.960 -0.000 0.000 0.282 88 G C -1.225 173.761 174.900 0.144 0.000 1.281 88 G CA -0.666 44.517 45.100 0.137 0.000 0.877 88 G HN 0.458 nan 8.290 nan 0.000 0.494 89 S N -0.637 115.056 115.700 -0.012 0.000 2.525 89 S HA 0.738 5.207 4.470 -0.000 0.000 0.290 89 S C -1.451 172.941 174.600 -0.346 0.000 1.152 89 S CA -0.198 57.935 58.200 -0.111 0.000 1.072 89 S CB 1.105 64.189 63.200 -0.192 0.000 1.027 89 S HN 0.412 nan 8.310 nan 0.000 0.500 90 Y N 1.279 121.425 120.300 -0.257 0.000 2.350 90 Y HA 0.489 5.038 4.550 -0.001 0.000 0.338 90 Y C -0.848 174.974 175.900 -0.129 0.000 0.961 90 Y CA -0.750 57.329 58.100 -0.035 0.000 1.100 90 Y CB 1.155 39.705 38.460 0.151 0.000 1.179 90 Y HN 0.578 nan 8.280 nan 0.000 0.454 91 Y N 1.649 122.200 120.300 0.418 0.000 2.393 91 Y HA 0.557 5.107 4.550 -0.001 0.000 0.341 91 Y C -0.221 175.761 175.900 0.137 0.000 0.988 91 Y CA -1.451 56.842 58.100 0.322 0.000 1.078 91 Y CB 1.354 40.026 38.460 0.353 0.000 1.203 91 Y HN 0.596 nan 8.280 nan 0.000 0.453 92 c N 1.114 119.666 118.600 -0.081 0.000 2.329 92 c HA 0.997 5.567 4.570 -0.000 0.000 0.329 92 c C 0.099 173.971 174.090 -0.364 0.000 1.275 92 c CA -0.897 55.016 56.329 -0.692 0.000 1.726 92 c CB -0.226 41.624 42.510 -1.100 0.000 2.291 92 c HN 0.963 nan 8.230 nan 0.000 0.514 93 A N 2.030 124.587 122.820 -0.438 0.000 2.435 93 A HA 0.947 5.267 4.320 -0.000 0.000 0.304 93 A C -0.296 177.083 177.584 -0.342 0.000 1.064 93 A CA -0.382 51.324 52.037 -0.553 0.000 0.727 93 A CB 0.895 19.243 19.000 -1.086 0.000 1.284 93 A HN 1.875 nan 8.150 nan 0.000 0.415 94 C N 1.060 120.177 119.300 -0.305 0.000 2.779 94 C HA 0.980 5.440 4.460 -0.000 0.000 0.314 94 C C -1.216 173.733 174.990 -0.069 0.000 1.231 94 C CA -0.532 58.396 59.018 -0.149 0.000 1.652 94 C CB 1.700 29.302 27.740 -0.231 0.000 2.198 94 C HN 0.968 nan 8.230 nan 0.000 0.483 95 D N 0.515 120.995 120.400 0.134 0.000 2.756 95 D HA 0.402 5.042 4.640 -0.000 0.000 0.226 95 D C -0.257 176.259 176.300 0.360 0.000 1.186 95 D CA 0.015 54.117 54.000 0.170 0.000 0.845 95 D CB 1.699 42.512 40.800 0.023 0.000 1.610 95 D HN 0.921 nan 8.370 nan 0.000 0.465 96 T N -0.993 113.753 114.554 0.320 0.000 2.934 96 T HA -0.040 4.310 4.350 -0.000 0.000 0.321 96 T C 1.337 176.090 174.700 0.088 0.000 1.080 96 T CA -0.400 61.790 62.100 0.150 0.000 1.132 96 T CB 0.548 69.533 68.868 0.196 0.000 1.039 96 T HN 0.502 nan 8.240 nan 0.000 0.543 97 L N 2.369 123.601 121.223 0.014 0.000 2.456 97 L HA 0.303 4.643 4.340 -0.000 0.000 0.224 97 L C 1.302 178.193 176.870 0.035 0.000 1.148 97 L CA 1.149 56.090 54.840 0.168 0.000 0.825 97 L CB -0.897 41.228 42.059 0.110 0.000 0.937 97 L HN 1.278 nan 8.230 nan 0.000 0.450 98 G N -0.585 108.194 108.800 -0.036 0.000 2.347 98 G HA2 0.243 4.203 3.960 -0.000 0.000 0.341 98 G HA3 0.243 4.203 3.960 -0.000 0.000 0.341 98 G C -1.518 172.949 174.900 -0.723 0.000 1.287 98 G CA -0.229 44.763 45.100 -0.180 0.000 0.984 98 G HN 0.024 nan 8.290 nan 0.000 0.526 99 M N -0.498 118.461 119.600 -1.069 0.000 2.389 99 M HA 0.592 5.072 4.480 -0.000 0.000 0.287 99 M C 0.447 176.428 176.300 -0.531 0.000 1.063 99 M CA 0.477 55.236 55.300 -0.900 0.000 0.913 99 M CB 1.168 33.038 32.600 -1.218 0.000 1.883 99 M HN 1.823 nan 8.290 nan 0.000 0.508 100 G N 1.844 110.487 108.800 -0.261 0.000 3.155 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.213 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.213 100 G C 0.322 175.178 174.900 -0.073 0.000 1.196 100 G CA 0.349 45.376 45.100 -0.122 0.000 0.846 100 G HN 0.969 nan 8.290 nan 0.000 0.516 101 G N -0.011 108.733 108.800 -0.094 0.000 3.119 101 G HA2 0.466 4.425 3.960 -0.000 0.000 0.206 101 G HA3 0.466 4.425 3.960 -0.000 0.000 0.206 101 G C 0.076 175.054 174.900 0.131 0.000 1.313 101 G CA -0.376 44.725 45.100 0.002 0.000 1.010 101 G HN 0.095 nan 8.290 nan 0.000 0.578 102 E N 0.493 120.768 120.200 0.125 0.000 2.364 102 E HA 0.108 4.457 4.350 -0.000 0.000 0.270 102 E C -0.395 176.319 176.600 0.190 0.000 1.398 102 E CA -0.912 55.573 56.400 0.142 0.000 1.721 102 E CB -0.973 28.765 29.700 0.064 0.000 1.525 102 E HN 0.649 nan 8.360 nan 0.000 0.446 103 Y N -0.312 119.975 120.300 -0.023 0.000 2.314 103 Y HA 0.456 5.006 4.550 -0.001 0.000 0.334 103 Y C 0.562 176.448 175.900 -0.024 0.000 1.266 103 Y CA -0.914 57.173 58.100 -0.021 0.000 1.391 103 Y CB 0.655 39.100 38.460 -0.025 0.000 1.306 103 Y HN -0.008 nan 8.280 nan 0.000 0.558 104 T N -0.235 114.256 114.554 -0.105 0.000 2.767 104 T HA 0.167 4.516 4.350 -0.000 0.000 0.288 104 T C -0.463 174.073 174.700 -0.273 0.000 0.963 104 T CA -0.988 60.992 62.100 -0.199 0.000 1.019 104 T CB 0.736 69.554 68.868 -0.083 0.000 0.923 104 T HN 0.639 nan 8.240 nan 0.000 0.468 105 D N 3.538 123.730 120.400 -0.347 0.000 2.767 105 D HA 0.127 4.767 4.640 -0.000 0.000 0.231 105 D C 0.724 176.930 176.300 -0.157 0.000 1.105 105 D CA 0.101 53.928 54.000 -0.289 0.000 1.024 105 D CB 0.069 40.693 40.800 -0.292 0.000 1.123 105 D HN 0.730 nan 8.370 nan 0.000 0.470 106 K N -0.599 119.739 120.400 -0.104 0.000 2.106 106 K HA 0.565 4.884 4.320 -0.000 0.000 0.246 106 K C -0.363 176.199 176.600 -0.063 0.000 0.987 106 K CA -0.818 55.429 56.287 -0.067 0.000 0.904 106 K CB 1.702 34.178 32.500 -0.041 0.000 1.071 106 K HN -0.020 nan 8.250 nan 0.000 0.453 107 L N 1.732 122.912 121.223 -0.073 0.000 2.334 107 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 107 L C -0.454 176.328 176.870 -0.146 0.000 1.020 107 L CA -1.155 53.587 54.840 -0.162 0.000 0.812 107 L CB 1.548 43.436 42.059 -0.286 0.000 1.264 107 L HN 0.597 nan 8.230 nan 0.000 0.439 108 I N 1.538 121.968 120.570 -0.234 0.000 2.406 108 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 108 I C -0.820 175.138 176.117 -0.265 0.000 0.999 108 I CA -0.304 60.905 61.300 -0.152 0.000 1.124 108 I CB 1.700 39.607 38.000 -0.156 0.000 1.289 108 I HN 0.313 nan 8.210 nan 0.000 0.441 109 F N 3.035 122.927 119.950 -0.097 0.000 2.450 109 F HA 0.702 5.229 4.527 -0.001 0.000 0.328 109 F C 0.966 176.734 175.800 -0.053 0.000 1.068 109 F CA -0.226 57.725 58.000 -0.082 0.000 1.007 109 F CB 1.695 40.631 39.000 -0.106 0.000 1.251 109 F HN 0.341 nan 8.300 nan 0.000 0.492 110 G N 0.762 109.695 108.800 0.221 0.000 2.489 110 G HA2 0.437 4.397 3.960 -0.000 0.000 0.327 110 G HA3 0.437 4.397 3.960 -0.000 0.000 0.327 110 G C -1.238 173.799 174.900 0.229 0.000 1.189 110 G CA -0.928 44.254 45.100 0.135 0.000 0.962 110 G HN 0.430 nan 8.290 nan 0.000 0.486 111 K N -0.244 120.254 120.400 0.162 0.000 2.319 111 K HA 0.297 4.617 4.320 -0.000 0.000 0.265 111 K C 0.909 177.638 176.600 0.214 0.000 1.000 111 K CA 0.081 56.481 56.287 0.189 0.000 0.943 111 K CB 0.817 33.386 32.500 0.115 0.000 0.950 111 K HN 0.502 nan 8.250 nan 0.000 0.485 112 G N 0.253 109.184 108.800 0.218 0.000 2.572 112 G HA2 0.178 4.138 3.960 -0.000 0.000 0.261 112 G HA3 0.178 4.138 3.960 -0.000 0.000 0.261 112 G C -0.578 174.280 174.900 -0.069 0.000 1.197 112 G CA -0.274 44.714 45.100 -0.188 0.000 0.870 112 G HN 0.462 nan 8.290 nan 0.000 0.548 113 T N -0.919 113.597 114.554 -0.063 0.000 2.809 113 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 113 T C -0.102 174.643 174.700 0.076 0.000 0.992 113 T CA -0.803 61.332 62.100 0.058 0.000 0.957 113 T CB 0.878 69.823 68.868 0.128 0.000 0.942 113 T HN 0.580 nan 8.240 nan 0.000 0.439 114 R N 3.922 124.467 120.500 0.074 0.000 2.265 114 R HA 0.575 4.914 4.340 -0.000 0.000 0.314 114 R C -0.215 176.157 176.300 0.118 0.000 1.053 114 R CA -0.598 55.561 56.100 0.099 0.000 0.931 114 R CB 0.612 30.955 30.300 0.071 0.000 1.024 114 R HN 0.640 nan 8.270 nan 0.000 0.457 115 V N 1.626 121.640 119.914 0.166 0.000 2.435 115 V HA 0.624 4.744 4.120 -0.000 0.000 0.290 115 V C -0.413 175.748 176.094 0.112 0.000 1.030 115 V CA -0.535 61.831 62.300 0.110 0.000 0.881 115 V CB 1.718 33.571 31.823 0.050 0.000 0.983 115 V HN 0.875 nan 8.190 nan 0.000 0.445 116 T N 2.181 116.780 114.554 0.074 0.000 2.792 116 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 116 T C -0.449 174.286 174.700 0.058 0.000 0.990 116 T CA -0.669 61.475 62.100 0.072 0.000 0.960 116 T CB 1.296 70.202 68.868 0.064 0.000 0.939 116 T HN 0.782 nan 8.240 nan 0.000 0.439 117 V N 3.456 123.407 119.914 0.062 0.000 2.394 117 V HA 0.500 4.619 4.120 -0.000 0.000 0.282 117 V C -0.106 176.018 176.094 0.050 0.000 1.031 117 V CA -0.598 61.727 62.300 0.042 0.000 0.881 117 V CB 1.121 32.964 31.823 0.033 0.000 0.982 117 V HN 0.871 nan 8.190 nan 0.000 0.451 118 E N 4.873 125.099 120.200 0.043 0.000 2.248 118 E HA 0.442 4.791 4.350 -0.000 0.000 0.267 118 E C -2.706 173.898 176.600 0.006 0.000 0.877 118 E CA -2.089 54.355 56.400 0.073 0.000 0.759 118 E CB 2.484 32.263 29.700 0.131 0.000 1.182 118 E HN 0.358 nan 8.360 nan 0.000 0.418 119 P HA -0.087 nan 4.420 nan 0.000 0.269 119 P C -0.007 177.273 177.300 -0.032 0.000 1.200 119 P CA 0.322 63.334 63.100 -0.147 0.000 0.779 119 P CB 0.621 32.124 31.700 -0.329 0.000 0.841 120 R N 1.537 121.977 120.500 -0.100 0.000 2.500 120 R HA 0.221 4.560 4.340 -0.000 0.000 0.275 120 R C 0.055 176.284 176.300 -0.119 0.000 1.051 120 R CA -0.351 55.705 56.100 -0.073 0.000 1.088 120 R CB 0.530 30.776 30.300 -0.089 0.000 1.063 120 R HN 0.417 nan 8.270 nan 0.000 0.511 121 S N 2.361 118.048 115.700 -0.021 0.000 2.737 121 S HA -0.081 4.389 4.470 -0.000 0.000 0.315 121 S C -0.289 174.229 174.600 -0.138 0.000 1.236 121 S CA 0.412 58.616 58.200 0.006 0.000 1.093 121 S CB 0.041 63.276 63.200 0.058 0.000 0.832 121 S HN 0.543 nan 8.310 nan 0.000 0.507 122 Q N 4.724 124.344 119.800 -0.301 0.000 2.693 122 Q HA 0.671 5.011 4.340 -0.000 0.000 0.306 122 Q C -3.051 172.876 176.000 -0.121 0.000 0.969 122 Q CA -2.014 53.623 55.803 -0.277 0.000 0.757 122 Q CB 0.970 29.452 28.738 -0.427 0.000 1.494 122 Q HN 0.372 nan 8.270 nan 0.000 0.459 123 P HA 0.132 nan 4.420 nan 0.000 0.274 123 P C -0.718 176.750 177.300 0.280 0.000 1.231 123 P CA -0.005 63.152 63.100 0.095 0.000 0.790 123 P CB 0.649 32.368 31.700 0.032 0.000 0.951 124 H N -0.038 119.158 119.070 0.210 0.000 2.801 124 H HA 0.242 4.798 4.556 -0.001 0.000 0.377 124 H C 0.022 175.505 175.328 0.259 0.000 1.304 124 H CA -0.022 56.214 56.048 0.313 0.000 1.451 124 H CB 0.494 30.383 29.762 0.212 0.000 1.474 124 H HN 0.364 nan 8.280 nan 0.000 0.620 125 T N 1.523 116.355 114.554 0.464 0.000 3.237 125 T HA 0.096 4.446 4.350 -0.000 0.000 0.319 125 T C -0.532 174.402 174.700 0.390 0.000 1.037 125 T CA -0.930 61.379 62.100 0.348 0.000 1.048 125 T CB 1.705 70.745 68.868 0.286 0.000 1.081 125 T HN 0.440 nan 8.240 nan 0.000 0.455 126 K N 4.519 125.098 120.400 0.299 0.000 2.401 126 K HA 0.291 4.610 4.320 -0.000 0.000 0.278 126 K C -2.191 174.558 176.600 0.248 0.000 1.018 126 K CA -1.266 55.191 56.287 0.284 0.000 0.981 126 K CB 0.507 33.122 32.500 0.192 0.000 0.933 126 K HN 0.236 nan 8.250 nan 0.000 0.477 127 P HA 0.163 nan 4.420 nan 0.000 0.280 127 P C -1.148 176.224 177.300 0.121 0.000 1.272 127 P CA -0.655 62.540 63.100 0.158 0.000 0.819 127 P CB 1.340 33.060 31.700 0.033 0.000 1.122 128 S N -0.620 115.103 115.700 0.039 0.000 2.608 128 S HA 0.557 5.026 4.470 -0.000 0.000 0.291 128 S C -0.293 173.990 174.600 -0.527 0.000 1.146 128 S CA -0.653 57.364 58.200 -0.305 0.000 1.043 128 S CB 1.182 64.272 63.200 -0.183 0.000 1.037 128 S HN 0.262 nan 8.310 nan 0.000 0.520 129 V N 2.867 122.090 119.914 -1.153 0.000 2.569 129 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 129 V C -1.416 174.076 176.094 -1.004 0.000 1.044 129 V CA -0.529 61.345 62.300 -0.710 0.000 0.874 129 V CB 0.815 32.460 31.823 -0.297 0.000 1.002 129 V HN 0.816 nan 8.190 nan 0.000 0.424 130 F N 3.289 123.126 119.950 -0.189 0.000 2.598 130 F HA 0.840 5.367 4.527 -0.000 0.000 0.327 130 F C -0.071 175.699 175.800 -0.049 0.000 1.057 130 F CA -1.234 56.692 58.000 -0.122 0.000 0.957 130 F CB 2.193 41.118 39.000 -0.124 0.000 1.278 130 F HN 0.308 nan 8.300 nan 0.000 0.484 131 V N 4.440 124.456 119.914 0.170 0.000 2.612 131 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 131 V C -1.133 175.018 176.094 0.096 0.000 1.059 131 V CA -0.691 61.670 62.300 0.103 0.000 0.886 131 V CB 1.608 33.465 31.823 0.056 0.000 1.007 131 V HN 0.723 nan 8.190 nan 0.000 0.426 132 M N 5.060 124.711 119.600 0.085 0.000 2.508 132 M HA 0.726 5.205 4.480 -0.000 0.000 0.327 132 M C -1.050 175.293 176.300 0.072 0.000 1.160 132 M CA -0.657 54.684 55.300 0.069 0.000 0.980 132 M CB 2.051 34.684 32.600 0.055 0.000 1.693 132 M HN 0.549 nan 8.290 nan 0.000 0.452 133 K N 1.160 121.598 120.400 0.063 0.000 2.372 133 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 133 K C -0.765 175.871 176.600 0.060 0.000 1.055 133 K CA -1.016 55.313 56.287 0.071 0.000 0.879 133 K CB 1.655 34.195 32.500 0.068 0.000 1.384 133 K HN 0.769 nan 8.250 nan 0.000 0.465 134 N N 0.421 119.160 118.700 0.064 0.000 3.506 134 N HA 0.086 4.826 4.740 -0.000 0.000 0.174 134 N C -1.178 174.365 175.510 0.054 0.000 1.488 134 N CA 0.508 53.589 53.050 0.052 0.000 0.834 134 N CB 0.700 39.215 38.487 0.047 0.000 1.677 134 N HN 0.860 nan 8.380 nan 0.000 0.654 135 G N 3.070 111.901 108.800 0.052 0.000 2.345 135 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.205 135 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.205 135 G C 0.944 175.879 174.900 0.058 0.000 0.534 135 G CA 1.572 46.702 45.100 0.049 0.000 0.968 135 G HN 1.970 nan 8.290 nan 0.000 0.330 136 T N -1.780 112.819 114.554 0.075 0.000 9.777 136 T HA -0.352 3.998 4.350 -0.000 0.000 0.380 136 T C 0.545 175.307 174.700 0.104 0.000 1.708 136 T CA 2.319 64.472 62.100 0.089 0.000 2.643 136 T CB -1.818 67.075 68.868 0.042 0.000 2.761 136 T HN 1.454 nan 8.240 nan 0.000 1.136 137 N N 1.076 119.834 118.700 0.097 0.000 2.414 137 N HA 0.560 5.300 4.740 -0.000 0.000 0.256 137 N C -0.986 174.619 175.510 0.158 0.000 1.029 137 N CA -0.213 52.904 53.050 0.110 0.000 0.948 137 N CB 1.592 40.133 38.487 0.091 0.000 1.102 137 N HN 0.442 nan 8.380 nan 0.000 0.496 138 V N 1.152 121.209 119.914 0.239 0.000 2.656 138 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 138 V C -0.468 175.763 176.094 0.228 0.000 1.051 138 V CA -0.976 61.467 62.300 0.238 0.000 0.893 138 V CB 1.652 33.638 31.823 0.272 0.000 0.999 138 V HN 0.654 nan 8.190 nan 0.000 0.426 139 A N 2.785 125.696 122.820 0.152 0.000 2.356 139 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 139 A C -0.601 177.046 177.584 0.105 0.000 1.075 139 A CA -0.420 51.698 52.037 0.136 0.000 0.746 139 A CB 1.403 20.472 19.000 0.116 0.000 1.221 139 A HN 0.979 nan 8.150 nan 0.000 0.443 140 c N 3.386 122.043 118.600 0.095 0.000 2.388 140 c HA 0.723 5.292 4.570 -0.000 0.000 0.362 140 c C -0.364 173.772 174.090 0.077 0.000 1.266 140 c CA -0.368 56.001 56.329 0.066 0.000 2.028 140 c CB -0.027 42.504 42.510 0.035 0.000 2.440 140 c HN 0.894 nan 8.230 nan 0.000 0.547 141 L N 7.920 129.199 121.223 0.094 0.000 2.366 141 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 141 L C -0.609 176.345 176.870 0.140 0.000 1.010 141 L CA 0.079 54.994 54.840 0.125 0.000 0.879 141 L CB 1.036 43.182 42.059 0.144 0.000 1.228 141 L HN 0.537 nan 8.230 nan 0.000 0.439 142 V N 5.018 124.998 119.914 0.109 0.000 2.408 142 V HA 0.388 4.507 4.120 -0.000 0.000 0.267 142 V C 0.253 176.489 176.094 0.238 0.000 1.047 142 V CA -0.491 61.872 62.300 0.104 0.000 0.937 142 V CB 0.636 32.457 31.823 -0.002 0.000 0.999 142 V HN 0.624 nan 8.190 nan 0.000 0.472 143 K N 3.650 124.186 120.400 0.226 0.000 2.182 143 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 143 K C -0.473 176.265 176.600 0.231 0.000 0.957 143 K CA -0.730 55.689 56.287 0.221 0.000 0.842 143 K CB 1.272 33.892 32.500 0.200 0.000 1.099 143 K HN 0.570 nan 8.250 nan 0.000 0.438 144 E N 1.733 122.022 120.200 0.148 0.000 3.179 144 E HA -0.220 4.130 4.350 -0.000 0.000 0.148 144 E C -1.124 175.596 176.600 0.200 0.000 1.916 144 E CA 1.057 57.518 56.400 0.101 0.000 0.709 144 E CB -1.215 28.549 29.700 0.106 0.000 1.081 144 E HN 0.561 nan 8.360 nan 0.000 0.351 145 F N 0.474 120.477 119.950 0.090 0.000 2.668 145 F HA 0.785 5.311 4.527 -0.000 0.000 0.309 145 F C -1.376 174.572 175.800 0.247 0.000 1.117 145 F CA -1.318 56.716 58.000 0.058 0.000 0.951 145 F CB 1.544 40.364 39.000 -0.300 0.000 1.323 145 F HN 0.071 nan 8.300 nan 0.000 0.451 146 Y N 2.651 123.201 120.300 0.416 0.000 2.521 146 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 146 Y C -2.922 173.161 175.900 0.304 0.000 1.121 146 Y CA -1.889 56.428 58.100 0.362 0.000 1.037 146 Y CB 2.607 41.173 38.460 0.177 0.000 1.330 146 Y HN 0.561 nan 8.280 nan 0.000 0.452 147 P HA 0.102 nan 4.420 nan 0.000 0.312 147 P C -0.070 177.125 177.300 -0.175 0.000 1.307 147 P CA 0.100 62.583 63.100 -1.027 0.000 0.738 147 P CB 1.288 32.501 31.700 -0.812 0.000 1.422 148 K N -0.557 119.680 120.400 -0.272 0.000 2.031 148 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 148 K C 0.456 176.978 176.600 -0.130 0.000 1.049 148 K CA 0.838 56.869 56.287 -0.427 0.000 0.939 148 K CB -0.796 31.474 32.500 -0.384 0.000 0.717 148 K HN 0.366 nan 8.250 nan 0.000 0.438 149 D N 1.091 121.438 120.400 -0.089 0.000 2.502 149 D HA -0.009 4.631 4.640 -0.000 0.000 0.249 149 D C -0.651 175.653 176.300 0.007 0.000 1.188 149 D CA 0.709 54.678 54.000 -0.051 0.000 0.890 149 D CB 0.121 40.883 40.800 -0.063 0.000 1.140 149 D HN 0.222 nan 8.370 nan 0.000 0.505 150 I N 2.584 123.121 120.570 -0.056 0.000 2.984 150 I HA 0.422 4.592 4.170 -0.000 0.000 0.303 150 I C -1.399 174.646 176.117 -0.121 0.000 1.381 150 I CA -0.965 60.263 61.300 -0.120 0.000 0.988 150 I CB 1.510 39.255 38.000 -0.425 0.000 1.307 150 I HN 0.246 nan 8.210 nan 0.000 0.460 151 R N 6.366 126.792 120.500 -0.123 0.000 2.513 151 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 151 R C -1.475 174.759 176.300 -0.110 0.000 0.968 151 R CA -0.715 55.329 56.100 -0.093 0.000 0.872 151 R CB 2.147 32.407 30.300 -0.068 0.000 1.177 151 R HN 0.477 nan 8.270 nan 0.000 0.444 152 I N 2.978 123.497 120.570 -0.084 0.000 2.389 152 I HA 0.312 4.481 4.170 -0.000 0.000 0.288 152 I C -0.495 175.597 176.117 -0.043 0.000 0.999 152 I CA -0.767 60.487 61.300 -0.077 0.000 1.129 152 I CB 1.677 39.639 38.000 -0.063 0.000 1.288 152 I HN 0.364 nan 8.210 nan 0.000 0.444 153 N N 7.246 125.918 118.700 -0.046 0.000 2.354 153 N HA 0.467 5.206 4.740 -0.000 0.000 0.287 153 N C -1.110 174.376 175.510 -0.041 0.000 1.016 153 N CA -0.588 52.443 53.050 -0.032 0.000 0.871 153 N CB 2.836 41.303 38.487 -0.032 0.000 1.299 153 N HN 0.360 nan 8.380 nan 0.000 0.482 154 L N 2.269 123.461 121.223 -0.051 0.000 2.270 154 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 154 L C 0.022 176.770 176.870 -0.202 0.000 1.059 154 L CA -0.666 54.085 54.840 -0.148 0.000 0.839 154 L CB 1.026 42.956 42.059 -0.215 0.000 1.221 154 L HN 0.223 nan 8.230 nan 0.000 0.431 155 V N 2.441 122.266 119.914 -0.149 0.000 2.493 155 V HA 0.273 4.392 4.120 -0.000 0.000 0.292 155 V C 0.596 176.576 176.094 -0.191 0.000 1.016 155 V CA 0.275 62.503 62.300 -0.120 0.000 1.097 155 V CB 0.541 32.324 31.823 -0.066 0.000 0.947 155 V HN 0.812 nan 8.190 nan 0.000 0.479 156 S N 2.944 118.555 115.700 -0.147 0.000 2.543 156 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 156 S C 0.603 175.180 174.600 -0.039 0.000 1.152 156 S CA -0.041 58.077 58.200 -0.137 0.000 0.910 156 S CB 2.194 65.246 63.200 -0.247 0.000 1.105 156 S HN 0.649 nan 8.310 nan 0.000 0.465 157 S N 3.213 118.901 115.700 -0.020 0.000 2.336 157 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 157 S C 0.126 174.740 174.600 0.024 0.000 1.032 157 S CA 0.734 58.934 58.200 0.001 0.000 0.973 157 S CB -0.211 62.988 63.200 -0.002 0.000 0.888 157 S HN 0.695 nan 8.310 nan 0.000 0.455 158 K N 2.770 123.195 120.400 0.041 0.000 2.334 158 K HA 0.285 4.605 4.320 -0.000 0.000 0.265 158 K C -0.818 175.854 176.600 0.120 0.000 1.039 158 K CA -0.270 56.052 56.287 0.058 0.000 0.920 158 K CB 1.014 33.540 32.500 0.044 0.000 1.160 158 K HN 0.307 nan 8.250 nan 0.000 0.451 159 K N 3.069 123.541 120.400 0.120 0.000 2.292 159 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 159 K C 0.161 176.749 176.600 -0.019 0.000 0.940 159 K CA -0.735 55.649 56.287 0.161 0.000 0.811 159 K CB 1.516 34.181 32.500 0.276 0.000 1.120 159 K HN 0.283 nan 8.250 nan 0.000 0.428 160 I N 1.101 121.592 120.570 -0.131 0.000 2.188 160 I HA -0.099 4.070 4.170 -0.000 0.000 0.237 160 I C 0.855 176.848 176.117 -0.208 0.000 1.073 160 I CA 0.955 62.165 61.300 -0.149 0.000 1.359 160 I CB -0.009 37.899 38.000 -0.153 0.000 1.083 160 I HN 0.926 nan 8.210 nan 0.000 0.412 161 T N -1.656 112.674 114.554 -0.374 0.000 2.853 161 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 161 T C -0.996 173.282 174.700 -0.703 0.000 1.307 161 T CA -0.921 60.919 62.100 -0.434 0.000 1.019 161 T CB 2.707 71.340 68.868 -0.392 0.000 1.264 161 T HN 0.109 nan 8.240 nan 0.000 0.497 162 E N 0.450 120.279 120.200 -0.619 0.000 2.292 162 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 162 E C -1.383 174.906 176.600 -0.519 0.000 0.881 162 E CA -0.745 55.302 56.400 -0.589 0.000 0.754 162 E CB 1.786 31.358 29.700 -0.213 0.000 1.201 162 E HN 0.501 nan 8.360 nan 0.000 0.425 163 F N 0.759 120.697 119.950 -0.021 0.000 2.440 163 F HA 0.259 4.785 4.527 -0.001 0.000 0.328 163 F C 0.829 176.633 175.800 0.006 0.000 1.070 163 F CA -1.064 56.931 58.000 -0.009 0.000 1.011 163 F CB 0.592 39.586 39.000 -0.010 0.000 1.226 163 F HN 0.211 nan 8.300 nan 0.000 0.491 164 D N 3.360 123.886 120.400 0.211 0.000 2.493 164 D HA 0.051 4.690 4.640 -0.000 0.000 0.240 164 D C -1.896 174.471 176.300 0.110 0.000 1.142 164 D CA -0.256 53.814 54.000 0.117 0.000 0.872 164 D CB 0.309 41.161 40.800 0.086 0.000 1.173 164 D HN 0.227 nan 8.370 nan 0.000 0.467 165 P HA 0.325 nan 4.420 nan 0.000 0.277 165 P C -1.341 175.997 177.300 0.063 0.000 1.276 165 P CA -0.609 62.534 63.100 0.072 0.000 0.788 165 P CB 0.814 32.543 31.700 0.048 0.000 1.114 166 A N 0.639 123.499 122.820 0.065 0.000 2.375 166 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 166 A C -0.901 176.727 177.584 0.074 0.000 1.066 166 A CA -0.499 51.575 52.037 0.061 0.000 0.722 166 A CB 0.325 19.361 19.000 0.059 0.000 1.206 166 A HN 0.305 nan 8.150 nan 0.000 0.435 167 I N 2.466 123.073 120.570 0.062 0.000 2.354 167 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 167 I C -0.097 176.079 176.117 0.098 0.000 0.989 167 I CA -0.164 61.176 61.300 0.067 0.000 1.188 167 I CB 1.778 39.760 38.000 -0.031 0.000 1.342 167 I HN 0.391 nan 8.210 nan 0.000 0.457 168 V N 6.142 126.139 119.914 0.139 0.000 3.102 168 V HA 0.493 4.613 4.120 -0.000 0.000 0.312 168 V C -0.040 176.152 176.094 0.164 0.000 1.135 168 V CA -0.932 61.451 62.300 0.138 0.000 1.022 168 V CB 2.408 34.278 31.823 0.079 0.000 1.056 168 V HN 0.396 nan 8.190 nan 0.000 0.436 169 I N 2.471 123.080 120.570 0.065 0.000 2.441 169 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 169 I C 0.837 176.910 176.117 -0.073 0.000 1.049 169 I CA 0.246 61.500 61.300 -0.077 0.000 1.381 169 I CB 1.527 39.466 38.000 -0.100 0.000 1.409 169 I HN 0.857 nan 8.210 nan 0.000 0.523 170 S N 6.124 121.750 115.700 -0.123 0.000 2.669 170 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 170 S C -1.940 172.616 174.600 -0.075 0.000 1.225 170 S CA -1.178 56.974 58.200 -0.079 0.000 0.991 170 S CB 1.246 64.397 63.200 -0.081 0.000 0.987 170 S HN 0.375 nan 8.310 nan 0.000 0.552 171 P HA 0.023 nan 4.420 nan 0.000 0.220 171 P C 0.918 178.184 177.300 -0.056 0.000 1.148 171 P CA 0.969 64.042 63.100 -0.045 0.000 0.803 171 P CB -0.092 31.589 31.700 -0.031 0.000 0.782 172 S N -1.467 114.198 115.700 -0.059 0.000 2.607 172 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 172 S C 1.567 176.110 174.600 -0.096 0.000 0.969 172 S CA 0.766 58.929 58.200 -0.063 0.000 0.927 172 S CB -0.979 62.194 63.200 -0.045 0.000 0.772 172 S HN 0.339 nan 8.310 nan 0.000 0.533 173 G N 1.410 110.138 108.800 -0.120 0.000 2.143 173 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 173 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 173 G C 0.323 175.078 174.900 -0.241 0.000 0.991 173 G CA 0.727 45.729 45.100 -0.164 0.000 0.689 173 G HN 0.475 nan 8.290 nan 0.000 0.522 174 K N -1.689 118.569 120.400 -0.237 0.000 3.169 174 K HA 0.721 5.040 4.320 -0.000 0.000 0.251 174 K C -0.323 175.977 176.600 -0.501 0.000 0.992 174 K CA -0.575 55.536 56.287 -0.293 0.000 1.643 174 K CB 0.641 33.064 32.500 -0.129 0.000 2.979 174 K HN 0.090 nan 8.250 nan 0.000 0.905 175 Y N -0.184 119.885 120.300 -0.386 0.000 2.581 175 Y HA 0.401 4.951 4.550 0.000 0.000 0.345 175 Y C -0.432 175.092 175.900 -0.628 0.000 1.036 175 Y CA -1.060 56.662 58.100 -0.630 0.000 1.042 175 Y CB 2.016 39.752 38.460 -1.207 0.000 1.289 175 Y HN 0.388 nan 8.280 nan 0.000 0.471 176 N N 0.391 119.020 118.700 -0.119 0.000 2.525 176 N HA 0.864 5.603 4.740 -0.000 0.000 0.270 176 N C -1.651 173.981 175.510 0.203 0.000 1.321 176 N CA -0.787 52.310 53.050 0.078 0.000 0.797 176 N CB 2.352 40.879 38.487 0.066 0.000 1.529 176 N HN 0.745 nan 8.380 nan 0.000 0.491 177 A N -0.065 122.910 122.820 0.258 0.000 2.612 177 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 177 A C -1.635 176.029 177.584 0.133 0.000 1.075 177 A CA -0.459 51.699 52.037 0.202 0.000 0.680 177 A CB 1.161 20.315 19.000 0.257 0.000 1.279 177 A HN 0.274 nan 8.150 nan 0.000 0.411 178 V N 0.872 120.846 119.914 0.101 0.000 2.841 178 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 178 V C -0.459 175.688 176.094 0.088 0.000 1.090 178 V CA -0.645 61.708 62.300 0.089 0.000 0.930 178 V CB 2.192 34.064 31.823 0.082 0.000 1.014 178 V HN 0.974 nan 8.190 nan 0.000 0.425 179 K N 3.262 123.719 120.400 0.095 0.000 2.507 179 K HA 0.748 5.067 4.320 -0.000 0.000 0.251 179 K C -2.164 174.525 176.600 0.149 0.000 0.943 179 K CA -0.588 55.765 56.287 0.111 0.000 0.794 179 K CB 1.763 34.311 32.500 0.080 0.000 1.188 179 K HN 0.466 nan 8.250 nan 0.000 0.428 180 L N 2.197 123.544 121.223 0.207 0.000 2.334 180 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 180 L C 0.169 177.125 176.870 0.144 0.000 1.013 180 L CA -0.130 54.866 54.840 0.259 0.000 0.816 180 L CB 2.114 44.398 42.059 0.376 0.000 1.278 180 L HN 0.840 nan 8.230 nan 0.000 0.431 181 G N 1.114 109.922 108.800 0.015 0.000 2.660 181 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 181 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 181 G C -1.691 172.775 174.900 -0.723 0.000 1.432 181 G CA -0.717 44.062 45.100 -0.535 0.000 0.807 181 G HN 0.319 nan 8.290 nan 0.000 0.485 182 K N 0.335 120.119 120.400 -1.026 0.000 2.274 182 K HA 0.575 4.895 4.320 -0.000 0.000 0.262 182 K C -1.683 174.414 176.600 -0.838 0.000 0.961 182 K CA -0.517 55.390 56.287 -0.634 0.000 0.833 182 K CB 1.954 34.267 32.500 -0.311 0.000 1.102 182 K HN 0.507 nan 8.250 nan 0.000 0.436 183 Y N 0.504 120.788 120.300 -0.028 0.000 2.457 183 Y HA 0.143 4.693 4.550 -0.001 0.000 0.343 183 Y C 1.066 176.959 175.900 -0.010 0.000 0.994 183 Y CA -1.028 57.058 58.100 -0.025 0.000 1.031 183 Y CB 1.502 39.948 38.460 -0.022 0.000 1.246 183 Y HN 0.503 nan 8.280 nan 0.000 0.449 184 E N 1.289 121.571 120.200 0.137 0.000 2.031 184 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 184 E C 0.671 177.317 176.600 0.076 0.000 0.994 184 E CA 1.725 58.172 56.400 0.079 0.000 0.800 184 E CB -0.152 29.580 29.700 0.053 0.000 0.752 184 E HN 0.855 nan 8.360 nan 0.000 0.447 185 D N 0.945 121.389 120.400 0.075 0.000 2.519 185 D HA -0.013 4.626 4.640 -0.000 0.000 0.238 185 D C 1.097 177.419 176.300 0.037 0.000 1.192 185 D CA 0.324 54.349 54.000 0.041 0.000 0.835 185 D CB -0.113 40.696 40.800 0.016 0.000 0.975 185 D HN -0.052 nan 8.370 nan 0.000 0.490 186 S N 1.040 116.788 115.700 0.081 0.000 2.407 186 S HA -0.306 4.163 4.470 -0.000 0.000 0.235 186 S C 1.598 176.219 174.600 0.035 0.000 1.036 186 S CA 0.811 59.061 58.200 0.083 0.000 1.013 186 S CB -0.517 62.762 63.200 0.131 0.000 0.820 186 S HN 0.290 nan 8.310 nan 0.000 0.476 187 N N 1.898 120.616 118.700 0.030 0.000 2.289 187 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 187 N C 1.918 177.431 175.510 0.005 0.000 1.016 187 N CA 1.677 54.739 53.050 0.020 0.000 0.872 187 N CB -0.351 38.148 38.487 0.020 0.000 0.973 187 N HN 0.826 nan 8.380 nan 0.000 0.433 188 S N -0.410 115.286 115.700 -0.008 0.000 2.497 188 S HA 0.109 4.578 4.470 -0.000 0.000 0.218 188 S C 0.904 175.477 174.600 -0.045 0.000 1.023 188 S CA -0.380 57.808 58.200 -0.021 0.000 0.913 188 S CB -0.140 63.047 63.200 -0.021 0.000 0.800 188 S HN -0.115 nan 8.310 nan 0.000 0.505 189 V N 3.805 123.675 119.914 -0.074 0.000 2.752 189 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 189 V C 0.892 176.925 176.094 -0.103 0.000 1.099 189 V CA 0.973 63.185 62.300 -0.146 0.000 1.240 189 V CB -0.100 31.561 31.823 -0.271 0.000 0.887 189 V HN 0.806 nan 8.190 nan 0.000 0.499 190 T N 2.018 116.508 114.554 -0.107 0.000 2.865 190 T HA 0.551 4.901 4.350 -0.000 0.000 0.294 190 T C -0.770 173.897 174.700 -0.055 0.000 1.119 190 T CA -0.788 61.281 62.100 -0.052 0.000 1.007 190 T CB 1.750 70.606 68.868 -0.019 0.000 1.225 190 T HN 0.758 nan 8.240 nan 0.000 0.515 191 c N 1.473 120.065 118.600 -0.014 0.000 2.408 191 c HA 0.840 5.409 4.570 -0.000 0.000 0.321 191 c C -0.397 173.700 174.090 0.012 0.000 1.245 191 c CA -0.093 56.225 56.329 -0.019 0.000 1.523 191 c CB 0.387 42.883 42.510 -0.025 0.000 2.178 191 c HN 0.965 nan 8.230 nan 0.000 0.488 192 S N 3.338 119.032 115.700 -0.010 0.000 2.521 192 S HA 0.746 5.216 4.470 -0.000 0.000 0.295 192 S C -0.908 173.618 174.600 -0.123 0.000 1.098 192 S CA -0.498 57.665 58.200 -0.061 0.000 0.999 192 S CB 1.786 64.996 63.200 0.016 0.000 1.034 192 S HN 0.695 nan 8.310 nan 0.000 0.483 193 V N 2.640 122.444 119.914 -0.183 0.000 2.715 193 V HA 0.554 4.673 4.120 -0.000 0.000 0.310 193 V C -0.643 175.355 176.094 -0.161 0.000 1.054 193 V CA -0.702 61.497 62.300 -0.169 0.000 0.928 193 V CB 2.051 33.757 31.823 -0.194 0.000 1.007 193 V HN 0.758 nan 8.190 nan 0.000 0.437 194 Q N 2.784 122.509 119.800 -0.125 0.000 2.341 194 Q HA 0.557 4.897 4.340 -0.000 0.000 0.268 194 Q C -1.232 174.740 176.000 -0.046 0.000 1.013 194 Q CA -0.241 55.509 55.803 -0.088 0.000 0.798 194 Q CB 0.996 29.688 28.738 -0.077 0.000 1.253 194 Q HN 0.864 nan 8.270 nan 0.000 0.457 195 H N 2.413 121.391 119.070 -0.154 0.000 2.947 195 H HA 0.312 4.868 4.556 -0.001 0.000 0.354 195 H C -1.167 174.113 175.328 -0.079 0.000 1.085 195 H CA -0.406 55.547 56.048 -0.159 0.000 1.253 195 H CB 1.037 30.654 29.762 -0.242 0.000 1.757 195 H HN 0.658 nan 8.280 nan 0.000 0.523 196 D N 3.948 123.953 120.400 -0.658 0.000 2.689 196 D HA -0.235 4.405 4.640 -0.000 0.000 0.237 196 D C -0.314 175.894 176.300 -0.153 0.000 1.148 196 D CA 1.550 55.297 54.000 -0.421 0.000 0.656 196 D CB -1.120 39.413 40.800 -0.445 0.000 1.050 196 D HN 0.828 nan 8.370 nan 0.000 0.426 197 N N -1.665 116.963 118.700 -0.119 0.000 2.778 197 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 197 N C -0.203 175.279 175.510 -0.047 0.000 1.069 197 N CA 1.638 54.651 53.050 -0.062 0.000 0.831 197 N CB -0.593 37.871 38.487 -0.037 0.000 1.142 197 N HN 0.605 nan 8.380 nan 0.000 0.573 198 K N 0.058 120.427 120.400 -0.052 0.000 2.211 198 K HA 0.545 4.865 4.320 -0.000 0.000 0.237 198 K C -0.115 176.454 176.600 -0.052 0.000 1.002 198 K CA -0.357 55.911 56.287 -0.031 0.000 0.885 198 K CB 1.289 33.787 32.500 -0.002 0.000 1.136 198 K HN -0.176 nan 8.250 nan 0.000 0.448 199 T N 1.149 115.660 114.554 -0.072 0.000 2.847 199 T HA 0.323 4.672 4.350 -0.000 0.000 0.291 199 T C -0.907 173.656 174.700 -0.229 0.000 0.998 199 T CA -0.647 61.354 62.100 -0.164 0.000 0.967 199 T CB 1.057 69.827 68.868 -0.163 0.000 0.954 199 T HN 0.158 nan 8.240 nan 0.000 0.441 200 V N 4.887 124.651 119.914 -0.250 0.000 2.513 200 V HA 0.482 4.601 4.120 -0.000 0.000 0.299 200 V C -0.242 175.690 176.094 -0.270 0.000 1.035 200 V CA -0.932 61.271 62.300 -0.161 0.000 0.889 200 V CB 1.421 33.242 31.823 -0.004 0.000 0.988 200 V HN 0.817 nan 8.190 nan 0.000 0.440 201 H N 2.032 121.138 119.070 0.059 0.000 2.573 201 H HA 0.289 4.844 4.556 -0.000 0.000 0.351 201 H C 1.074 176.475 175.328 0.120 0.000 1.163 201 H CA 0.068 56.142 56.048 0.044 0.000 1.205 201 H CB 2.217 31.981 29.762 0.005 0.000 1.605 201 H HN 0.717 nan 8.280 nan 0.000 0.525 202 S N 0.578 116.384 115.700 0.177 0.000 2.402 202 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 202 S C 1.736 176.448 174.600 0.188 0.000 1.021 202 S CA 1.543 59.798 58.200 0.091 0.000 0.974 202 S CB -0.674 62.543 63.200 0.028 0.000 0.800 202 S HN 0.754 nan 8.310 nan 0.000 0.484 203 T N -0.765 113.879 114.554 0.150 0.000 3.072 203 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 203 T C 0.826 175.562 174.700 0.061 0.000 1.127 203 T CA 0.946 63.097 62.100 0.085 0.000 1.107 203 T CB -0.547 68.320 68.868 -0.002 0.000 0.910 203 T HN 0.224 nan 8.240 nan 0.000 0.513 204 D N 0.674 121.119 120.400 0.075 0.000 2.378 204 D HA 0.099 4.739 4.640 -0.000 0.000 0.227 204 D C 0.069 176.033 176.300 -0.560 0.000 1.012 204 D CA 0.442 54.299 54.000 -0.238 0.000 0.905 204 D CB -0.303 40.284 40.800 -0.355 0.000 0.895 204 D HN 0.586 nan 8.370 nan 0.000 0.532 205 F N -0.107 119.815 119.950 -0.046 0.000 2.815 205 F HA 0.318 4.844 4.527 -0.001 0.000 0.323 205 F C 0.666 176.481 175.800 0.025 0.000 1.151 205 F CA -0.502 57.483 58.000 -0.024 0.000 1.191 205 F CB 0.635 39.572 39.000 -0.105 0.000 1.069 205 F HN -0.285 nan 8.300 nan 0.000 0.514 206 E N 0.000 120.281 120.200 0.136 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.461 56.400 0.102 0.000 0.976 206 E CB 0.000 29.755 29.700 0.092 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440