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 3mk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.006 123.705 118.700 -0.001 0.000 2.509 2 N HA 0.806 5.545 4.740 -0.000 0.000 0.287 2 N C -1.331 174.179 175.510 -0.001 0.000 1.121 2 N CA -0.691 52.359 53.050 -0.001 0.000 0.977 2 N CB 1.592 40.079 38.487 -0.001 0.000 1.167 2 N HN 0.639 nan 8.380 nan 0.000 0.476 3 I N 0.994 121.564 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.692 175.425 176.117 -0.000 0.000 1.089 3 I CA -1.014 60.286 61.300 -0.001 0.000 1.041 3 I CB 2.176 40.175 38.000 -0.001 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.315 125.884 120.570 -0.000 0.000 2.390 4 I HA 0.343 4.512 4.170 -0.000 0.000 0.283 4 I C -0.622 175.495 176.117 -0.000 0.000 1.016 4 I CA -0.679 60.621 61.300 -0.000 0.000 1.151 4 I CB 1.081 39.081 38.000 -0.000 0.000 1.293 4 I HN 0.371 nan 8.210 nan 0.000 0.458 5 K N 5.576 125.976 120.400 0.000 0.000 2.274 5 K HA 0.770 5.090 4.320 -0.000 0.000 0.262 5 K C -0.490 176.111 176.600 0.001 0.000 0.961 5 K CA -0.516 55.771 56.287 0.000 0.000 0.833 5 K CB 2.857 35.358 32.500 0.000 0.000 1.102 5 K HN 0.631 nan 8.250 nan 0.000 0.436 6 A N 2.766 125.587 122.820 0.001 0.000 2.256 6 A HA 0.382 4.702 4.320 -0.000 0.000 0.318 6 A C -0.420 177.165 177.584 0.001 0.000 1.103 6 A CA -0.705 51.333 52.037 0.001 0.000 0.860 6 A CB 0.731 19.732 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.873 117.828 118.700 0.002 0.000 2.362 7 N HA 0.376 5.116 4.740 -0.000 0.000 0.299 7 N C 0.601 176.112 175.510 0.002 0.000 1.170 7 N CA -0.061 52.990 53.050 0.001 0.000 0.825 7 N CB 1.993 40.481 38.487 0.001 0.000 1.299 7 N HN 0.479 nan 8.380 nan 0.000 0.502 8 V N -0.812 119.102 119.914 0.001 0.000 3.235 8 V HA 0.369 4.488 4.120 -0.000 0.000 0.259 8 V C 0.913 177.008 176.094 0.001 0.000 1.133 8 V CA 0.184 62.484 62.300 0.001 0.000 1.128 8 V CB -0.734 31.089 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.750 123.571 122.820 0.001 0.000 2.454 9 A HA 0.769 5.088 4.320 -0.000 0.000 0.260 9 A C 0.422 178.008 177.584 0.003 0.000 1.106 9 A CA 0.512 52.550 52.037 0.002 0.000 0.780 9 A CB -0.041 18.959 19.000 0.002 0.000 1.044 9 A HN 1.728 nan 8.150 nan 0.000 0.498 10 A N 4.732 127.554 122.820 0.004 0.000 2.913 10 A HA 0.576 4.895 4.320 -0.000 0.000 0.284 10 A C -2.081 175.507 177.584 0.007 0.000 1.273 10 A CA -0.482 51.558 52.037 0.005 0.000 0.899 10 A CB 0.572 19.576 19.000 0.006 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.049 nan 4.420 nan 0.000 0.218 11 P C 0.271 177.577 177.300 0.008 0.000 1.152 11 P CA 1.129 64.234 63.100 0.007 0.000 0.826 11 P CB 0.239 31.942 31.700 0.005 0.000 0.790 12 D N 0.025 120.429 120.400 0.007 0.000 2.332 12 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 12 D C 0.808 177.114 176.300 0.010 0.000 1.136 12 D CA 0.239 54.243 54.000 0.007 0.000 0.884 12 D CB -0.217 40.586 40.800 0.004 0.000 0.906 12 D HN 0.171 nan 8.370 nan 0.000 0.520 13 A N 0.283 123.113 122.820 0.016 0.000 2.293 13 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 13 A C 0.596 178.203 177.584 0.039 0.000 1.119 13 A CA -0.509 51.543 52.037 0.025 0.000 0.823 13 A CB 0.609 19.624 19.000 0.025 0.000 1.097 13 A HN 0.203 nan 8.150 nan 0.000 0.491 14 R N 0.922 121.459 120.500 0.061 0.000 2.360 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.318 14 R C -1.254 175.165 176.300 0.198 0.000 0.950 14 R CA -0.428 55.740 56.100 0.114 0.000 0.837 14 R CB 0.772 31.122 30.300 0.082 0.000 1.165 14 R HN 0.943 nan 8.270 nan 0.000 0.458 15 V N 1.259 121.264 119.914 0.152 0.000 2.555 15 V HA 0.871 4.991 4.120 -0.000 0.000 0.302 15 V C 0.166 176.213 176.094 -0.078 0.000 1.038 15 V CA -0.953 61.383 62.300 0.060 0.000 0.887 15 V CB 1.904 33.729 31.823 0.004 0.000 0.991 15 V HN 1.115 nan 8.190 nan 0.000 0.434 16 A N 5.469 128.114 122.820 -0.292 0.000 2.318 16 A HA 0.879 5.198 4.320 -0.000 0.000 0.324 16 A C -0.764 176.638 177.584 -0.304 0.000 1.170 16 A CA -0.512 51.220 52.037 -0.509 0.000 0.810 16 A CB 0.649 19.017 19.000 -1.055 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.314 122.723 120.570 -0.268 0.000 2.354 17 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 17 I C 0.144 176.096 176.117 -0.275 0.000 0.989 17 I CA -0.344 60.811 61.300 -0.242 0.000 1.188 17 I CB 2.256 40.117 38.000 -0.232 0.000 1.342 17 I HN 0.719 nan 8.210 nan 0.000 0.457 18 T N 4.999 119.404 114.554 -0.247 0.000 2.758 18 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 18 T C -0.364 174.171 174.700 -0.275 0.000 0.981 18 T CA -0.577 61.379 62.100 -0.240 0.000 0.965 18 T CB 1.210 69.979 68.868 -0.165 0.000 0.927 18 T HN 0.283 nan 8.240 nan 0.000 0.448 19 I N 2.350 122.689 120.570 -0.385 0.000 2.530 19 I HA 0.574 4.744 4.170 -0.000 0.000 0.297 19 I C 0.382 176.410 176.117 -0.149 0.000 1.011 19 I CA -1.373 59.691 61.300 -0.394 0.000 1.107 19 I CB 1.938 39.431 38.000 -0.844 0.000 1.285 19 I HN 0.856 nan 8.210 nan 0.000 0.436 20 A N 6.067 128.876 122.820 -0.019 0.000 2.328 20 A HA 0.328 4.648 4.320 -0.000 0.000 0.284 20 A C 1.191 178.960 177.584 0.309 0.000 1.160 20 A CA -0.551 51.574 52.037 0.146 0.000 0.818 20 A CB 0.364 19.436 19.000 0.119 0.000 1.087 20 A HN 0.927 nan 8.150 nan 0.000 0.504 21 R N 2.487 123.242 120.500 0.426 0.000 2.153 21 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 21 R C 0.117 176.637 176.300 0.367 0.000 1.072 21 R CA 0.240 56.610 56.100 0.450 0.000 0.990 21 R CB -0.197 30.271 30.300 0.280 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.848 123.890 119.950 0.154 0.000 2.602 22 F HA 0.031 4.557 4.527 -0.000 0.000 0.385 22 F C 0.094 175.973 175.800 0.130 0.000 1.063 22 F CA 0.123 58.196 58.000 0.122 0.000 1.233 22 F CB -0.132 38.935 39.000 0.111 0.000 1.067 22 F HN 0.304 nan 8.300 nan 0.000 0.564 23 N N 2.546 121.603 118.700 0.595 0.000 2.882 23 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 23 N C 1.379 177.050 175.510 0.268 0.000 1.079 23 N CA 1.185 54.399 53.050 0.273 0.000 0.800 23 N CB -1.355 37.147 38.487 0.025 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.773 119.206 119.800 0.299 0.000 2.234 24 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 24 Q C 1.791 177.927 176.000 0.227 0.000 0.980 24 Q CA 1.446 57.414 55.803 0.274 0.000 0.869 24 Q CB -0.503 28.384 28.738 0.248 0.000 0.912 24 Q HN 0.465 nan 8.270 nan 0.000 0.436 25 F N 0.969 120.985 119.950 0.110 0.000 2.147 25 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 25 F C 1.595 177.435 175.800 0.067 0.000 1.084 25 F CA 1.698 59.744 58.000 0.077 0.000 1.268 25 F CB 0.028 39.067 39.000 0.066 0.000 1.009 25 F HN 0.112 nan 8.300 nan 0.000 0.486 26 I N -0.574 120.161 120.570 0.276 0.000 2.556 26 I HA -0.184 3.985 4.170 -0.000 0.000 0.251 26 I C 1.889 178.047 176.117 0.067 0.000 1.105 26 I CA 0.452 61.847 61.300 0.159 0.000 1.436 26 I CB -0.463 37.643 38.000 0.176 0.000 1.139 26 I HN -0.018 nan 8.210 nan 0.000 0.438 27 N N 1.113 119.871 118.700 0.097 0.000 2.272 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 27 N C 1.274 176.821 175.510 0.062 0.000 1.014 27 N CA 1.269 54.359 53.050 0.066 0.000 0.870 27 N CB -0.440 38.112 38.487 0.108 0.000 0.975 27 N HN 0.333 nan 8.380 nan 0.000 0.433 28 D N 0.088 120.543 120.400 0.092 0.000 2.092 28 D HA -0.103 4.536 4.640 -0.000 0.000 0.193 28 D C 1.877 178.183 176.300 0.009 0.000 0.994 28 D CA 0.918 54.969 54.000 0.084 0.000 0.828 28 D CB -0.396 40.424 40.800 0.033 0.000 0.963 28 D HN 0.102 nan 8.370 nan 0.000 0.450 29 S N -0.316 115.363 115.700 -0.036 0.000 2.382 29 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 29 S C 1.921 176.503 174.600 -0.030 0.000 1.027 29 S CA 0.315 58.490 58.200 -0.041 0.000 0.991 29 S CB -0.239 62.928 63.200 -0.055 0.000 0.823 29 S HN 0.039 nan 8.310 nan 0.000 0.469 30 L N 1.323 122.529 121.223 -0.028 0.000 2.013 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 30 L C 2.206 179.039 176.870 -0.061 0.000 1.073 30 L CA 1.495 56.309 54.840 -0.044 0.000 0.753 30 L CB -1.039 40.989 42.059 -0.052 0.000 0.890 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.447 120.737 121.223 -0.065 0.000 1.948 31 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 31 L C 2.194 179.035 176.870 -0.049 0.000 1.074 31 L CA 1.915 56.706 54.840 -0.082 0.000 0.753 31 L CB -1.284 40.728 42.059 -0.078 0.000 0.888 31 L HN 0.306 nan 8.230 nan 0.000 0.432 32 D N -0.160 120.226 120.400 -0.023 0.000 2.248 32 D HA -0.258 4.381 4.640 -0.000 0.000 0.189 32 D C 2.035 178.321 176.300 -0.023 0.000 1.011 32 D CA 1.749 55.739 54.000 -0.016 0.000 0.868 32 D CB -0.909 39.883 40.800 -0.014 0.000 0.931 32 D HN 0.567 nan 8.370 nan 0.000 0.449 33 G N 0.595 109.378 108.800 -0.028 0.000 2.459 33 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 33 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 33 G C 1.750 176.631 174.900 -0.031 0.000 1.183 33 G CA 2.034 47.117 45.100 -0.027 0.000 0.776 33 G HN 0.480 nan 8.290 nan 0.000 0.552 34 A N 0.131 122.924 122.820 -0.044 0.000 1.865 34 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 34 A C 2.662 180.220 177.584 -0.043 0.000 1.191 34 A CA 2.477 54.483 52.037 -0.051 0.000 0.623 34 A CB -0.914 18.041 19.000 -0.075 0.000 0.826 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 V N 0.728 120.616 119.914 -0.043 0.000 2.231 35 V HA -0.348 3.771 4.120 -0.000 0.000 0.248 35 V C 2.340 178.422 176.094 -0.020 0.000 1.054 35 V CA 2.721 65.002 62.300 -0.032 0.000 1.015 35 V CB -1.236 30.573 31.823 -0.024 0.000 0.638 35 V HN 0.789 nan 8.190 nan 0.000 0.444 36 D N 0.395 120.785 120.400 -0.017 0.000 2.106 36 D HA -0.227 4.412 4.640 -0.000 0.000 0.191 36 D C 2.081 178.374 176.300 -0.012 0.000 0.997 36 D CA 1.909 55.902 54.000 -0.011 0.000 0.834 36 D CB -0.277 40.517 40.800 -0.011 0.000 0.956 36 D HN 0.397 nan 8.370 nan 0.000 0.448 37 A N 0.353 123.164 122.820 -0.015 0.000 1.869 37 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 37 A C 2.469 180.045 177.584 -0.012 0.000 1.203 37 A CA 1.942 53.971 52.037 -0.014 0.000 0.638 37 A CB -1.282 17.707 19.000 -0.017 0.000 0.831 37 A HN 0.426 nan 8.150 nan 0.000 0.450 38 L N -0.626 120.588 121.223 -0.016 0.000 1.963 38 L HA -0.279 4.061 4.340 -0.000 0.000 0.220 38 L C 3.151 180.017 176.870 -0.006 0.000 1.076 38 L CA 2.492 57.325 54.840 -0.012 0.000 0.772 38 L CB -1.182 40.866 42.059 -0.018 0.000 0.892 38 L HN 0.766 nan 8.230 nan 0.000 0.435 39 T N -1.952 112.598 114.554 -0.006 0.000 2.612 39 T HA -0.280 4.070 4.350 -0.000 0.000 0.259 39 T C 1.957 176.656 174.700 -0.001 0.000 1.065 39 T CA 1.288 63.387 62.100 -0.001 0.000 1.167 39 T CB -0.510 68.358 68.868 -0.000 0.000 0.863 39 T HN 0.256 nan 8.240 nan 0.000 0.407 40 R N 0.380 120.879 120.500 -0.002 0.000 2.091 40 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 40 R C 2.313 178.612 176.300 -0.002 0.000 1.136 40 R CA 1.702 57.801 56.100 -0.002 0.000 0.959 40 R CB -0.284 30.014 30.300 -0.002 0.000 0.856 40 R HN 0.455 nan 8.270 nan 0.000 0.437 41 I N -0.489 120.079 120.570 -0.003 0.000 2.512 41 I HA 0.047 4.216 4.170 -0.000 0.000 0.247 41 I C 2.282 178.398 176.117 -0.001 0.000 1.094 41 I CA 1.354 62.653 61.300 -0.002 0.000 1.427 41 I CB -1.273 36.725 38.000 -0.004 0.000 1.149 41 I HN 0.366 nan 8.210 nan 0.000 0.438 42 G N -0.428 108.371 108.800 -0.002 0.000 2.920 42 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 42 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 42 G C 0.846 175.747 174.900 0.001 0.000 1.159 42 G CA 0.141 45.241 45.100 -0.000 0.000 0.784 42 G HN 0.370 nan 8.290 nan 0.000 0.535 43 Q N -1.540 118.261 119.800 0.001 0.000 2.452 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.399 176.402 176.000 0.005 0.000 0.874 43 Q CA 0.404 56.208 55.803 0.003 0.000 1.208 43 Q CB -2.168 26.571 28.738 0.003 0.000 1.569 43 Q HN 0.277 nan 8.270 nan 0.000 0.579 44 V N 1.280 121.197 119.914 0.005 0.000 2.572 44 V HA 0.097 4.217 4.120 -0.000 0.000 0.291 44 V C 0.877 176.976 176.094 0.009 0.000 1.039 44 V CA -0.116 62.189 62.300 0.008 0.000 1.055 44 V CB 1.214 33.042 31.823 0.008 0.000 0.969 44 V HN 0.032 nan 8.190 nan 0.000 0.482 45 K N 4.508 124.916 120.400 0.012 0.000 2.322 45 K HA 0.082 4.402 4.320 -0.000 0.000 0.283 45 K C 0.964 177.573 176.600 0.016 0.000 1.042 45 K CA -0.155 56.139 56.287 0.012 0.000 0.958 45 K CB 0.774 33.281 32.500 0.012 0.000 0.984 45 K HN 0.849 nan 8.250 nan 0.000 0.473 46 D N 1.779 122.188 120.400 0.015 0.000 2.338 46 D HA -0.105 4.535 4.640 -0.000 0.000 0.239 46 D C 0.009 176.323 176.300 0.023 0.000 1.095 46 D CA 0.198 54.208 54.000 0.017 0.000 0.888 46 D CB 0.019 40.826 40.800 0.013 0.000 0.899 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 D N -1.087 119.329 120.400 0.025 0.000 2.369 47 D HA 0.000 4.640 4.640 -0.000 0.000 0.211 47 D C 1.038 177.363 176.300 0.043 0.000 1.077 47 D CA -0.331 53.688 54.000 0.032 0.000 0.842 47 D CB -0.020 40.795 40.800 0.025 0.000 0.947 47 D HN -0.120 nan 8.370 nan 0.000 0.509 48 N N 0.338 119.065 118.700 0.045 0.000 2.299 48 N HA 0.156 4.896 4.740 -0.000 0.000 0.187 48 N C -0.028 175.537 175.510 0.092 0.000 1.099 48 N CA 0.060 53.150 53.050 0.067 0.000 0.867 48 N CB 1.113 39.630 38.487 0.050 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.591 122.195 120.570 0.057 0.000 2.325 49 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 49 I C 0.434 176.571 176.117 0.033 0.000 1.019 49 I CA -0.171 61.148 61.300 0.031 0.000 1.302 49 I CB 1.137 39.139 38.000 0.004 0.000 1.401 49 I HN -0.096 nan 8.210 nan 0.000 0.485 50 T N 4.295 118.852 114.554 0.004 0.000 2.863 50 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 50 T C -0.785 173.849 174.700 -0.111 0.000 1.009 50 T CA -0.641 61.453 62.100 -0.011 0.000 0.989 50 T CB 1.822 70.738 68.868 0.079 0.000 1.004 50 T HN 0.187 nan 8.240 nan 0.000 0.455 51 V N 3.929 123.795 119.914 -0.080 0.000 2.448 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 51 V C -0.502 175.511 176.094 -0.135 0.000 1.025 51 V CA -0.718 61.487 62.300 -0.157 0.000 0.859 51 V CB 1.806 33.544 31.823 -0.142 0.000 0.988 51 V HN 0.908 nan 8.190 nan 0.000 0.431 52 V N 4.166 123.952 119.914 -0.213 0.000 2.350 52 V HA 0.375 4.495 4.120 -0.000 0.000 0.285 52 V C -0.874 175.132 176.094 -0.147 0.000 1.014 52 V CA -0.798 61.439 62.300 -0.105 0.000 0.831 52 V CB 1.306 33.081 31.823 -0.081 0.000 1.000 52 V HN 0.898 nan 8.190 nan 0.000 0.433 53 W N 5.141 126.435 121.300 -0.011 0.000 2.437 53 W HA 0.528 5.188 4.660 -0.000 0.000 0.312 53 W C 0.314 176.839 176.519 0.009 0.000 1.242 53 W CA -0.451 56.895 57.345 0.001 0.000 1.340 53 W CB 0.983 30.448 29.460 0.008 0.000 1.327 53 W HN 0.532 nan 8.180 nan 0.000 0.476 54 V N 3.170 123.194 119.914 0.184 0.000 2.834 54 V HA 0.512 4.632 4.120 -0.000 0.000 0.313 54 V C -1.459 174.751 176.094 0.194 0.000 1.060 54 V CA -2.281 60.110 62.300 0.151 0.000 0.989 54 V CB 1.534 33.407 31.823 0.082 0.000 1.041 54 V HN 0.294 nan 8.190 nan 0.000 0.459 55 P HA 0.060 nan 4.420 nan 0.000 0.210 55 P C 0.745 178.181 177.300 0.226 0.000 1.191 55 P CA 1.578 64.779 63.100 0.169 0.000 0.917 55 P CB -0.036 31.736 31.700 0.121 0.000 0.778 56 G N -1.801 107.136 108.800 0.229 0.000 2.491 56 G HA2 0.436 4.396 3.960 -0.000 0.000 0.327 56 G HA3 0.436 4.396 3.960 -0.000 0.000 0.327 56 G C 0.969 175.998 174.900 0.213 0.000 1.189 56 G CA 0.137 45.413 45.100 0.294 0.000 0.956 56 G HN 0.216 nan 8.290 nan 0.000 0.491 57 A N -0.471 122.459 122.820 0.182 0.000 2.066 57 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 57 A C 1.863 179.518 177.584 0.119 0.000 1.157 57 A CA 1.219 53.312 52.037 0.094 0.000 0.670 57 A CB -0.568 18.448 19.000 0.028 0.000 0.804 57 A HN 0.741 nan 8.150 nan 0.000 0.453 58 Y N 1.517 121.841 120.300 0.041 0.000 2.333 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 58 Y C 1.892 177.812 175.900 0.033 0.000 1.144 58 Y CA 1.815 59.933 58.100 0.030 0.000 1.228 58 Y CB 0.136 38.626 38.460 0.050 0.000 0.985 58 Y HN 0.435 nan 8.280 nan 0.000 0.542 59 E N -0.157 120.073 120.200 0.049 0.000 2.371 59 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 59 E C 2.328 178.892 176.600 -0.059 0.000 1.012 59 E CA 0.421 56.804 56.400 -0.029 0.000 0.860 59 E CB -0.532 29.203 29.700 0.058 0.000 0.811 59 E HN 0.510 nan 8.360 nan 0.000 0.502 60 L N 1.067 122.264 121.223 -0.044 0.000 2.064 60 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 60 L C -0.462 176.368 176.870 -0.067 0.000 1.077 60 L CA 1.883 56.690 54.840 -0.056 0.000 0.766 60 L CB -1.908 40.115 42.059 -0.060 0.000 0.890 60 L HN 0.139 nan 8.230 nan 0.000 0.435 61 P HA -0.228 nan 4.420 nan 0.000 0.208 61 P C 1.996 179.254 177.300 -0.070 0.000 1.195 61 P CA 1.275 64.328 63.100 -0.078 0.000 0.927 61 P CB -0.036 31.596 31.700 -0.115 0.000 0.778 62 L N -1.036 120.135 121.223 -0.087 0.000 2.030 62 L HA -0.339 4.000 4.340 -0.000 0.000 0.222 62 L C 2.234 179.084 176.870 -0.033 0.000 1.082 62 L CA 2.478 57.284 54.840 -0.056 0.000 0.785 62 L CB -1.137 40.889 42.059 -0.055 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.629 122.170 122.820 -0.034 0.000 1.865 63 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 63 A C 2.313 179.874 177.584 -0.038 0.000 1.191 63 A CA 2.692 54.712 52.037 -0.028 0.000 0.623 63 A CB -1.097 17.885 19.000 -0.030 0.000 0.826 63 A HN 0.630 nan 8.150 nan 0.000 0.444 64 T N -1.990 112.533 114.554 -0.051 0.000 2.867 64 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 64 T C 1.726 176.412 174.700 -0.023 0.000 1.057 64 T CA 1.603 63.671 62.100 -0.053 0.000 1.136 64 T CB -0.342 68.491 68.868 -0.058 0.000 0.874 64 T HN 0.626 nan 8.240 nan 0.000 0.466 65 E N 1.441 121.630 120.200 -0.019 0.000 2.033 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 65 E C 2.529 179.136 176.600 0.012 0.000 1.011 65 E CA 1.373 57.770 56.400 -0.005 0.000 0.815 65 E CB -0.681 29.011 29.700 -0.013 0.000 0.755 65 E HN 0.627 nan 8.360 nan 0.000 0.451 66 A N 1.360 124.187 122.820 0.012 0.000 1.896 66 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 66 A C 2.314 179.935 177.584 0.062 0.000 1.206 66 A CA 2.081 54.136 52.037 0.030 0.000 0.647 66 A CB -1.090 17.927 19.000 0.028 0.000 0.828 66 A HN 0.401 nan 8.150 nan 0.000 0.455 67 L N -1.335 119.927 121.223 0.066 0.000 2.079 67 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 67 L C 3.059 180.050 176.870 0.202 0.000 1.081 67 L CA 1.199 56.129 54.840 0.150 0.000 0.752 67 L CB -0.669 41.377 42.059 -0.023 0.000 0.896 67 L HN 0.504 nan 8.230 nan 0.000 0.433 68 A N -0.276 122.603 122.820 0.099 0.000 1.898 68 A HA -0.108 4.211 4.320 -0.000 0.000 0.214 68 A C 2.302 179.925 177.584 0.065 0.000 1.183 68 A CA 0.899 52.988 52.037 0.086 0.000 0.622 68 A CB -0.186 18.840 19.000 0.044 0.000 0.824 68 A HN 0.173 nan 8.150 nan 0.000 0.444 69 K N 0.463 120.892 120.400 0.047 0.000 2.152 69 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 69 K C 2.239 178.857 176.600 0.030 0.000 1.048 69 K CA 1.364 57.670 56.287 0.031 0.000 0.933 69 K CB -0.649 31.865 32.500 0.022 0.000 0.721 69 K HN 0.521 nan 8.250 nan 0.000 0.447 70 S N 0.144 115.873 115.700 0.048 0.000 2.420 70 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 70 S C 1.678 176.269 174.600 -0.015 0.000 1.023 70 S CA 2.014 60.230 58.200 0.027 0.000 0.991 70 S CB -0.441 62.799 63.200 0.067 0.000 0.792 70 S HN 0.549 nan 8.310 nan 0.000 0.488 71 G N 0.112 108.914 108.800 0.004 0.000 2.228 71 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.270 71 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.270 71 G C 1.058 175.900 174.900 -0.097 0.000 0.976 71 G CA 1.277 46.362 45.100 -0.025 0.000 0.636 71 G HN 1.171 nan 8.290 nan 0.000 0.542 72 K N -1.133 119.135 120.400 -0.221 0.000 2.362 72 K HA 0.343 4.663 4.320 -0.000 0.000 0.200 72 K C 0.800 177.039 176.600 -0.602 0.000 1.046 72 K CA 1.591 57.584 56.287 -0.490 0.000 0.952 72 K CB -0.311 31.744 32.500 -0.742 0.000 0.753 72 K HN 0.747 nan 8.250 nan 0.000 0.466 73 Y N -0.697 119.599 120.300 -0.008 0.000 2.524 73 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 73 Y C 0.651 176.545 175.900 -0.009 0.000 1.012 73 Y CA -1.557 56.537 58.100 -0.010 0.000 1.068 73 Y CB 2.215 40.667 38.460 -0.013 0.000 1.249 73 Y HN 0.015 nan 8.280 nan 0.000 0.468 74 D N 1.067 121.558 120.400 0.153 0.000 2.333 74 D HA 0.317 4.957 4.640 -0.000 0.000 0.208 74 D C 0.022 176.361 176.300 0.066 0.000 0.984 74 D CA 0.788 54.835 54.000 0.078 0.000 0.873 74 D CB 0.588 41.420 40.800 0.052 0.000 0.935 74 D HN 0.534 nan 8.370 nan 0.000 0.521 75 A N -0.091 122.775 122.820 0.076 0.000 2.590 75 A HA 0.451 4.771 4.320 -0.000 0.000 0.294 75 A C -1.552 176.028 177.584 -0.006 0.000 1.046 75 A CA -0.611 51.445 52.037 0.031 0.000 0.684 75 A CB 1.169 20.179 19.000 0.015 0.000 1.279 75 A HN -0.115 nan 8.150 nan 0.000 0.415 76 V N 1.300 121.194 119.914 -0.034 0.000 2.448 76 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 76 V C -0.257 175.790 176.094 -0.077 0.000 1.025 76 V CA -0.657 61.588 62.300 -0.090 0.000 0.859 76 V CB 1.632 33.397 31.823 -0.096 0.000 0.988 76 V HN 0.768 nan 8.190 nan 0.000 0.431 77 V N 4.130 123.981 119.914 -0.104 0.000 2.383 77 V HA 0.649 4.769 4.120 -0.000 0.000 0.275 77 V C 0.574 176.590 176.094 -0.131 0.000 1.036 77 V CA -0.365 61.875 62.300 -0.099 0.000 0.889 77 V CB 1.434 33.197 31.823 -0.100 0.000 0.985 77 V HN 0.980 nan 8.190 nan 0.000 0.459 78 A N 6.625 129.371 122.820 -0.123 0.000 2.253 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 78 A C -0.911 176.549 177.584 -0.206 0.000 1.327 78 A CA -0.371 51.573 52.037 -0.156 0.000 0.917 78 A CB 0.228 19.154 19.000 -0.123 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.404 123.502 121.223 -0.207 0.000 2.322 79 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 79 L C 0.572 177.333 176.870 -0.182 0.000 1.014 79 L CA 0.192 54.909 54.840 -0.205 0.000 0.815 79 L CB 1.514 43.451 42.059 -0.203 0.000 1.247 79 L HN 0.932 nan 8.230 nan 0.000 0.421 80 G N 1.096 109.792 108.800 -0.173 0.000 2.523 80 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 80 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 80 G C -1.585 173.250 174.900 -0.108 0.000 1.450 80 G CA -0.431 44.600 45.100 -0.116 0.000 0.790 80 G HN 0.356 nan 8.290 nan 0.000 0.496 81 T N -0.136 114.378 114.554 -0.066 0.000 2.861 81 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 81 T C -0.860 173.798 174.700 -0.070 0.000 1.003 81 T CA -0.340 61.728 62.100 -0.053 0.000 0.977 81 T CB 1.798 70.655 68.868 -0.019 0.000 0.996 81 T HN 0.656 nan 8.240 nan 0.000 0.448 82 V N 5.037 124.938 119.914 -0.021 0.000 2.398 82 V HA 0.457 4.576 4.120 -0.000 0.000 0.282 82 V C -0.321 175.886 176.094 0.188 0.000 1.014 82 V CA -0.733 61.578 62.300 0.018 0.000 0.838 82 V CB 0.950 32.752 31.823 -0.035 0.000 1.018 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 I N 3.764 124.399 120.570 0.109 0.000 2.385 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 83 I C 0.704 176.880 176.117 0.099 0.000 0.988 83 I CA -0.582 60.773 61.300 0.091 0.000 1.265 83 I CB 1.314 39.314 38.000 -0.001 0.000 1.388 83 I HN 0.551 nan 8.210 nan 0.000 0.480 84 R N 3.865 124.256 120.500 -0.181 0.000 2.442 84 R HA 0.364 4.704 4.340 -0.000 0.000 0.291 84 R C 0.150 176.362 176.300 -0.146 0.000 1.069 84 R CA 0.105 55.946 56.100 -0.433 0.000 1.022 84 R CB 0.697 30.441 30.300 -0.927 0.000 0.976 84 R HN 0.884 nan 8.270 nan 0.000 0.443 85 G N 1.301 110.084 108.800 -0.029 0.000 2.990 85 G HA2 0.318 4.278 3.960 -0.000 0.000 0.208 85 G HA3 0.318 4.278 3.960 -0.000 0.000 0.208 85 G C 0.539 175.437 174.900 -0.004 0.000 1.334 85 G CA -0.301 44.805 45.100 0.009 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.165 107.646 108.800 0.017 0.000 2.511 86 G HA2 0.272 4.231 3.960 -0.000 0.000 0.217 86 G HA3 0.272 4.231 3.960 -0.000 0.000 0.217 86 G C 0.955 175.874 174.900 0.031 0.000 1.133 86 G CA 1.684 46.791 45.100 0.012 0.000 0.792 86 G HN 0.958 nan 8.290 nan 0.000 0.539 87 T N -3.815 110.778 114.554 0.066 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.029 175.810 174.700 0.135 0.000 1.028 87 T CA 0.073 62.231 62.100 0.098 0.000 1.005 87 T CB 1.944 70.881 68.868 0.116 0.000 1.157 87 T HN 0.188 nan 8.240 nan 0.000 0.550 88 A N -0.541 122.366 122.820 0.146 0.000 2.276 88 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 88 A C 1.802 179.474 177.584 0.146 0.000 1.230 88 A CA 0.244 52.349 52.037 0.112 0.000 0.844 88 A CB -1.446 17.589 19.000 0.059 0.000 0.860 88 A HN 1.047 nan 8.150 nan 0.000 0.486 89 H N -0.740 118.425 119.070 0.159 0.000 2.352 89 H HA -0.233 4.322 4.556 -0.000 0.000 0.299 89 H C 1.743 177.144 175.328 0.122 0.000 1.097 89 H CA 2.172 58.328 56.048 0.179 0.000 1.311 89 H CB -0.232 29.610 29.762 0.134 0.000 1.377 89 H HN 0.619 nan 8.280 nan 0.000 0.504 90 F N 1.932 121.887 119.950 0.008 0.000 2.115 90 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 90 F C 2.412 178.120 175.800 -0.154 0.000 1.092 90 F CA 2.139 60.097 58.000 -0.069 0.000 1.245 90 F CB -0.291 38.690 39.000 -0.032 0.000 0.995 90 F HN 0.155 nan 8.300 nan 0.000 0.481 91 E N -0.518 119.540 120.200 -0.236 0.000 2.051 91 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 91 E C 1.939 178.226 176.600 -0.521 0.000 0.991 91 E CA 2.076 58.191 56.400 -0.475 0.000 0.799 91 E CB -0.486 28.863 29.700 -0.584 0.000 0.748 91 E HN 0.631 nan 8.360 nan 0.000 0.449 92 Y N -1.155 119.029 120.300 -0.193 0.000 2.365 92 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 92 Y C 2.089 177.882 175.900 -0.179 0.000 1.119 92 Y CA 0.381 58.384 58.100 -0.162 0.000 1.203 92 Y CB -0.449 37.923 38.460 -0.147 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.096 119.890 119.914 -0.200 0.000 2.221 93 V HA -0.303 3.816 4.120 -0.000 0.000 0.242 93 V C 2.578 178.627 176.094 -0.075 0.000 1.041 93 V CA 1.961 64.185 62.300 -0.127 0.000 0.995 93 V CB -1.425 30.248 31.823 -0.249 0.000 0.635 93 V HN 0.393 nan 8.190 nan 0.000 0.448 94 A N 0.368 123.020 122.820 -0.280 0.000 1.986 94 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 94 A C 2.302 179.821 177.584 -0.108 0.000 1.171 94 A CA 2.155 54.049 52.037 -0.239 0.000 0.640 94 A CB -1.204 17.472 19.000 -0.540 0.000 0.811 94 A HN 0.585 nan 8.150 nan 0.000 0.451 95 G N -0.625 108.100 108.800 -0.126 0.000 2.454 95 G HA2 0.095 4.054 3.960 -0.000 0.000 0.214 95 G HA3 0.095 4.054 3.960 -0.000 0.000 0.214 95 G C 1.517 176.433 174.900 0.026 0.000 1.217 95 G CA 0.959 46.030 45.100 -0.047 0.000 0.799 95 G HN 0.760 nan 8.290 nan 0.000 0.538 96 G N 0.503 109.362 108.800 0.099 0.000 2.586 96 G HA2 0.177 4.137 3.960 -0.000 0.000 0.215 96 G HA3 0.177 4.137 3.960 -0.000 0.000 0.215 96 G C 1.603 176.526 174.900 0.039 0.000 1.128 96 G CA 1.470 46.642 45.100 0.121 0.000 0.774 96 G HN 0.683 nan 8.290 nan 0.000 0.543 97 A N 0.246 123.104 122.820 0.064 0.000 1.920 97 A HA 0.242 4.562 4.320 -0.000 0.000 0.209 97 A C 2.522 180.194 177.584 0.146 0.000 1.229 97 A CA 1.545 53.622 52.037 0.066 0.000 0.671 97 A CB -0.678 18.370 19.000 0.080 0.000 0.886 97 A HN 0.365 nan 8.150 nan 0.000 0.461 98 S N 0.600 116.402 115.700 0.170 0.000 2.359 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 98 S C 1.744 176.319 174.600 -0.041 0.000 1.035 98 S CA 2.138 60.371 58.200 0.055 0.000 1.018 98 S CB -0.634 62.453 63.200 -0.188 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.266 118.947 118.700 -0.031 0.000 2.250 99 N HA 0.101 4.840 4.740 -0.000 0.000 0.181 99 N C 2.041 177.538 175.510 -0.022 0.000 1.017 99 N CA 0.702 53.730 53.050 -0.037 0.000 0.866 99 N CB -0.573 37.899 38.487 -0.025 0.000 0.985 99 N HN 0.487 nan 8.380 nan 0.000 0.429 100 G N 1.747 110.536 108.800 -0.017 0.000 2.514 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G C 1.428 176.317 174.900 -0.017 0.000 1.198 100 G CA 0.680 45.759 45.100 -0.035 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.703 121.935 121.223 0.015 0.000 2.012 101 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 101 L C 3.470 180.353 176.870 0.022 0.000 1.073 101 L CA 1.148 56.010 54.840 0.037 0.000 0.748 101 L CB -0.477 41.654 42.059 0.120 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -0.998 121.824 122.820 0.004 0.000 1.908 102 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 102 A C 2.534 180.106 177.584 -0.019 0.000 1.181 102 A CA 2.141 54.164 52.037 -0.023 0.000 0.627 102 A CB -0.734 18.227 19.000 -0.066 0.000 0.818 102 A HN 0.390 nan 8.150 nan 0.000 0.445 103 S N -0.637 115.051 115.700 -0.019 0.000 2.343 103 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 103 S C 1.941 176.534 174.600 -0.011 0.000 1.033 103 S CA 1.694 59.884 58.200 -0.016 0.000 1.014 103 S CB -0.643 62.547 63.200 -0.018 0.000 0.915 103 S HN 0.332 nan 8.310 nan 0.000 0.435 104 V N 2.458 122.366 119.914 -0.010 0.000 2.277 104 V HA -0.306 3.813 4.120 -0.000 0.000 0.253 104 V C 2.836 178.929 176.094 -0.001 0.000 1.067 104 V CA 2.213 64.509 62.300 -0.007 0.000 1.047 104 V CB -1.478 30.340 31.823 -0.008 0.000 0.649 104 V HN 0.653 nan 8.190 nan 0.000 0.447 105 A N -0.888 121.932 122.820 0.000 0.000 1.908 105 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 105 A C 2.269 179.853 177.584 -0.000 0.000 1.181 105 A CA 2.282 54.321 52.037 0.003 0.000 0.627 105 A CB -0.599 18.404 19.000 0.004 0.000 0.818 105 A HN 0.671 nan 8.150 nan 0.000 0.445 106 Q N -0.682 119.115 119.800 -0.005 0.000 2.119 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 106 Q C 1.021 177.019 176.000 -0.004 0.000 0.972 106 Q CA 1.836 57.635 55.803 -0.006 0.000 0.847 106 Q CB -0.115 28.616 28.738 -0.011 0.000 0.903 106 Q HN 0.619 nan 8.270 nan 0.000 0.433 107 D N -0.098 120.300 120.400 -0.003 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 2.024 178.325 176.300 0.001 0.000 0.964 107 D CA 1.526 55.525 54.000 -0.002 0.000 0.847 107 D CB -0.258 40.541 40.800 -0.002 0.000 0.988 107 D HN 0.343 nan 8.370 nan 0.000 0.480 108 S N -0.492 115.210 115.700 0.004 0.000 2.489 108 S HA 0.155 4.625 4.470 -0.000 0.000 0.228 108 S C 1.921 176.526 174.600 0.009 0.000 0.995 108 S CA 1.017 59.222 58.200 0.008 0.000 0.934 108 S CB -0.064 63.144 63.200 0.014 0.000 0.771 108 S HN 0.329 nan 8.310 nan 0.000 0.522 109 G N 0.471 109.275 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G C 0.151 175.057 174.900 0.010 0.000 0.975 109 G CA 0.397 45.501 45.100 0.006 0.000 0.648 109 G HN 0.789 nan 8.290 nan 0.000 0.538 110 V N 2.028 121.951 119.914 0.015 0.000 2.583 110 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 110 V C -1.483 174.621 176.094 0.015 0.000 1.051 110 V CA -1.365 60.947 62.300 0.021 0.000 1.010 110 V CB 1.331 33.173 31.823 0.032 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.189 nan 4.420 nan 0.000 0.267 111 P C -0.841 176.465 177.300 0.010 0.000 1.205 111 P CA 0.099 63.206 63.100 0.011 0.000 0.765 111 P CB 0.563 32.269 31.700 0.011 0.000 0.828 112 V N 3.195 123.117 119.914 0.013 0.000 2.448 112 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 112 V C 0.206 176.321 176.094 0.036 0.000 1.025 112 V CA -0.901 61.408 62.300 0.015 0.000 0.859 112 V CB 1.605 33.440 31.823 0.020 0.000 0.988 112 V HN 0.586 nan 8.190 nan 0.000 0.431 113 A N 4.336 127.170 122.820 0.023 0.000 2.274 113 A HA 0.691 5.011 4.320 -0.000 0.000 0.309 113 A C -0.740 176.887 177.584 0.073 0.000 1.226 113 A CA -0.307 51.755 52.037 0.042 0.000 0.853 113 A CB 0.224 19.225 19.000 0.003 0.000 1.146 113 A HN 0.791 nan 8.150 nan 0.000 0.518 114 F N 3.648 123.576 119.950 -0.036 0.000 2.499 114 F HA 0.486 5.013 4.527 -0.000 0.000 0.353 114 F C 1.027 176.807 175.800 -0.034 0.000 1.196 114 F CA -0.338 57.639 58.000 -0.037 0.000 1.244 114 F CB 0.389 39.370 39.000 -0.032 0.000 1.577 114 F HN 0.511 nan 8.300 nan 0.000 0.614 115 G N 5.079 113.693 108.800 -0.310 0.000 4.464 115 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 115 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 115 G C -1.147 173.501 174.900 -0.419 0.000 1.342 115 G CA -0.283 44.657 45.100 -0.267 0.000 1.335 115 G HN 0.343 nan 8.290 nan 0.000 0.609 116 V N 1.703 121.151 119.914 -0.778 0.000 2.357 116 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 116 V C 0.367 176.266 176.094 -0.325 0.000 1.018 116 V CA -0.957 60.962 62.300 -0.635 0.000 0.841 116 V CB 1.503 32.769 31.823 -0.928 0.000 0.991 116 V HN 0.287 nan 8.190 nan 0.000 0.437 117 L N 4.699 125.834 121.223 -0.147 0.000 2.416 117 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 117 L C 0.482 177.371 176.870 0.031 0.000 1.161 117 L CA 0.231 55.055 54.840 -0.027 0.000 0.845 117 L CB 1.048 43.101 42.059 -0.009 0.000 1.119 117 L HN 0.830 nan 8.230 nan 0.000 0.464 118 T N -1.467 113.153 114.554 0.110 0.000 3.305 118 T HA 0.331 4.681 4.350 -0.000 0.000 0.348 118 T C -0.044 174.805 174.700 0.248 0.000 1.394 118 T CA -0.837 61.397 62.100 0.224 0.000 1.549 118 T CB 0.573 69.573 68.868 0.220 0.000 0.962 118 T HN 0.668 nan 8.240 nan 0.000 0.609 119 T N -0.909 113.752 114.554 0.178 0.000 2.922 119 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 119 T C 0.572 175.233 174.700 -0.064 0.000 1.005 119 T CA -0.834 61.300 62.100 0.055 0.000 0.982 119 T CB 1.837 70.722 68.868 0.029 0.000 1.158 119 T HN 0.127 nan 8.240 nan 0.000 0.566 120 E N 0.230 120.369 120.200 -0.101 0.000 2.364 120 E HA 0.177 4.527 4.350 -0.000 0.000 0.196 120 E C 0.773 177.302 176.600 -0.119 0.000 0.990 120 E CA 0.318 56.613 56.400 -0.175 0.000 0.886 120 E CB 0.387 30.005 29.700 -0.138 0.000 0.866 120 E HN 0.768 nan 8.360 nan 0.000 0.493 121 S N -0.705 114.955 115.700 -0.066 0.000 2.618 121 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 121 S C 0.735 175.320 174.600 -0.025 0.000 1.138 121 S CA -0.707 57.465 58.200 -0.047 0.000 0.844 121 S CB 0.981 64.158 63.200 -0.038 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.206 121.762 120.570 -0.024 0.000 2.264 122 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 122 I C 2.659 178.778 176.117 0.003 0.000 1.111 122 I CA 1.803 63.095 61.300 -0.013 0.000 1.382 122 I CB -0.861 37.117 38.000 -0.037 0.000 1.060 122 I HN 0.959 nan 8.210 nan 0.000 0.418 123 E N 1.194 121.391 120.200 -0.004 0.000 2.065 123 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 123 E C 2.154 178.762 176.600 0.013 0.000 1.016 123 E CA 1.949 58.352 56.400 0.005 0.000 0.818 123 E CB -0.307 29.390 29.700 -0.004 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.395 119.409 119.800 0.006 0.000 2.084 124 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 124 Q C 2.291 178.304 176.000 0.022 0.000 0.978 124 Q CA 1.389 57.198 55.803 0.011 0.000 0.844 124 Q CB -0.271 28.469 28.738 0.004 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.426 125 A N 1.363 124.199 122.820 0.027 0.000 1.883 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 125 A C 2.022 179.636 177.584 0.050 0.000 1.186 125 A CA 1.313 53.372 52.037 0.038 0.000 0.624 125 A CB -0.665 18.361 19.000 0.043 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.037 120.570 120.570 0.063 0.000 2.335 126 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 126 I C 2.148 178.294 176.117 0.049 0.000 1.129 126 I CA 1.601 62.947 61.300 0.077 0.000 1.402 126 I CB -1.598 36.455 38.000 0.089 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.809 121.030 120.200 0.035 0.000 2.204 127 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 127 E C 1.984 178.597 176.600 0.021 0.000 0.989 127 E CA 0.801 57.217 56.400 0.025 0.000 0.824 127 E CB 0.013 29.725 29.700 0.020 0.000 0.756 127 E HN 0.482 nan 8.360 nan 0.000 0.477 128 R N -0.464 120.050 120.500 0.022 0.000 2.362 128 R HA 0.222 4.561 4.340 -0.000 0.000 0.227 128 R C 0.835 177.141 176.300 0.010 0.000 0.905 128 R CA 0.231 56.341 56.100 0.016 0.000 1.067 128 R CB 0.826 31.136 30.300 0.017 0.000 1.078 128 R HN -0.074 nan 8.270 nan 0.000 0.516 129 A N 0.626 123.455 122.820 0.016 0.000 2.684 129 A HA 0.447 4.767 4.320 -0.000 0.000 0.288 129 A C 0.732 178.318 177.584 0.003 0.000 1.337 129 A CA 0.201 52.243 52.037 0.009 0.000 0.946 129 A CB 0.007 19.020 19.000 0.023 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.618 108.184 108.800 0.003 0.000 2.245 130 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.130 130 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.130 130 G C 0.243 175.146 174.900 0.005 0.000 1.040 130 G CA 0.578 45.678 45.100 -0.000 0.000 0.713 130 G HN 1.389 nan 8.290 nan 0.000 0.488 131 T N -3.248 111.313 114.554 0.010 0.000 2.442 131 T HA 0.511 4.860 4.350 -0.000 0.000 0.196 131 T C 1.574 176.280 174.700 0.011 0.000 0.744 131 T CA 0.662 62.769 62.100 0.012 0.000 1.320 131 T CB 0.397 69.276 68.868 0.019 0.000 1.899 131 T HN 0.065 nan 8.240 nan 0.000 0.464 132 K N 1.418 121.825 120.400 0.012 0.000 2.052 132 K HA -0.052 4.267 4.320 -0.000 0.000 0.215 132 K C 1.827 178.433 176.600 0.009 0.000 1.053 132 K CA 1.805 58.098 56.287 0.010 0.000 0.934 132 K CB -0.608 31.898 32.500 0.011 0.000 0.717 132 K HN 0.599 nan 8.250 nan 0.000 0.450 133 A N 1.086 123.912 122.820 0.011 0.000 2.797 133 A HA 0.416 4.735 4.320 -0.000 0.000 0.287 133 A C 0.712 178.301 177.584 0.009 0.000 1.369 133 A CA 0.344 52.387 52.037 0.010 0.000 0.968 133 A CB -0.716 18.292 19.000 0.013 0.000 1.069 133 A HN 0.440 nan 8.150 nan 0.000 0.571 134 G N 0.425 109.229 108.800 0.007 0.000 2.569 134 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.259 134 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.259 134 G C -0.193 174.708 174.900 0.001 0.000 1.263 134 G CA 0.074 45.176 45.100 0.004 0.000 0.928 134 G HN 0.835 nan 8.290 nan 0.000 0.572 135 N N 0.424 119.122 118.700 -0.003 0.000 2.609 135 N HA 0.262 5.002 4.740 -0.000 0.000 0.268 135 N C 1.099 176.601 175.510 -0.014 0.000 1.106 135 N CA -0.475 52.569 53.050 -0.009 0.000 0.823 135 N CB 1.173 39.653 38.487 -0.012 0.000 1.263 135 N HN 0.559 nan 8.380 nan 0.000 0.533 136 K N 1.109 121.500 120.400 -0.015 0.000 2.281 136 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 136 K C 1.498 178.075 176.600 -0.039 0.000 1.046 136 K CA 1.190 57.464 56.287 -0.021 0.000 0.938 136 K CB 0.073 32.559 32.500 -0.024 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.458 137 G N 1.148 109.921 108.800 -0.045 0.000 2.484 137 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 137 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 137 G C 1.603 176.475 174.900 -0.047 0.000 1.219 137 G CA 1.076 46.141 45.100 -0.059 0.000 0.791 137 G HN 0.368 nan 8.290 nan 0.000 0.550 138 A N 0.419 123.219 122.820 -0.034 0.000 1.972 138 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 138 A C 2.168 179.740 177.584 -0.020 0.000 1.169 138 A CA 2.092 54.113 52.037 -0.026 0.000 0.635 138 A CB -0.404 18.585 19.000 -0.019 0.000 0.810 138 A HN 0.555 nan 8.150 nan 0.000 0.446 139 E N -0.134 120.056 120.200 -0.017 0.000 2.072 139 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 139 E C 2.113 178.709 176.600 -0.008 0.000 0.982 139 E CA 0.863 57.258 56.400 -0.008 0.000 0.803 139 E CB -0.247 29.452 29.700 -0.001 0.000 0.755 139 E HN 0.510 nan 8.360 nan 0.000 0.453 140 A N 1.366 124.176 122.820 -0.017 0.000 1.902 140 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 140 A C 2.405 179.976 177.584 -0.023 0.000 1.181 140 A CA 1.718 53.744 52.037 -0.018 0.000 0.623 140 A CB -0.753 18.220 19.000 -0.045 0.000 0.818 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 A N -0.584 122.216 122.820 -0.032 0.000 1.883 141 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 141 A C 2.030 179.603 177.584 -0.019 0.000 1.186 141 A CA 1.786 53.804 52.037 -0.032 0.000 0.624 141 A CB -0.556 18.423 19.000 -0.036 0.000 0.822 141 A HN 0.394 nan 8.150 nan 0.000 0.444 142 L N 0.389 121.604 121.223 -0.013 0.000 2.027 142 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 142 L C 3.010 179.878 176.870 -0.002 0.000 1.074 142 L CA 2.577 57.413 54.840 -0.007 0.000 0.745 142 L CB -1.363 40.693 42.059 -0.005 0.000 0.898 142 L HN 0.663 nan 8.230 nan 0.000 0.433 143 T N -3.499 111.055 114.554 0.000 0.000 2.881 143 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 143 T C 1.903 176.606 174.700 0.005 0.000 1.068 143 T CA 0.996 63.099 62.100 0.006 0.000 1.131 143 T CB -0.520 68.356 68.868 0.013 0.000 0.871 143 T HN 0.248 nan 8.240 nan 0.000 0.479 144 A N 2.187 125.007 122.820 -0.000 0.000 1.845 144 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 144 A C 2.444 180.028 177.584 0.001 0.000 1.195 144 A CA 1.526 53.562 52.037 -0.002 0.000 0.616 144 A CB -1.023 17.970 19.000 -0.013 0.000 0.832 144 A HN 0.520 nan 8.150 nan 0.000 0.443 145 L N -0.845 120.377 121.223 -0.001 0.000 1.971 145 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 145 L C 2.736 179.608 176.870 0.003 0.000 1.072 145 L CA 2.173 57.013 54.840 0.002 0.000 0.758 145 L CB -0.783 41.276 42.059 -0.000 0.000 0.889 145 L HN 0.622 nan 8.230 nan 0.000 0.433 146 E N -0.242 119.960 120.200 0.002 0.000 2.114 146 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 146 E C 2.351 178.954 176.600 0.004 0.000 1.008 146 E CA 1.537 57.939 56.400 0.003 0.000 0.810 146 E CB 0.042 29.743 29.700 0.003 0.000 0.739 146 E HN 0.285 nan 8.360 nan 0.000 0.456 147 M N 0.400 120.003 119.600 0.005 0.000 2.080 147 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 147 M C 2.341 178.645 176.300 0.006 0.000 1.068 147 M CA 1.290 56.593 55.300 0.005 0.000 1.109 147 M CB -0.871 31.733 32.600 0.007 0.000 1.342 147 M HN 0.260 nan 8.290 nan 0.000 0.405 148 I N 0.585 121.159 120.570 0.007 0.000 2.087 148 I HA -0.404 3.766 4.170 -0.000 0.000 0.240 148 I C 2.003 178.124 176.117 0.007 0.000 1.054 148 I CA 1.535 62.840 61.300 0.009 0.000 1.311 148 I CB -0.729 37.277 38.000 0.011 0.000 1.024 148 I HN 0.333 nan 8.210 nan 0.000 0.402 149 N N 0.474 119.177 118.700 0.005 0.000 2.142 149 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 149 N C 1.864 177.376 175.510 0.003 0.000 1.023 149 N CA 1.101 54.153 53.050 0.004 0.000 0.852 149 N CB -0.750 37.739 38.487 0.003 0.000 0.998 149 N HN 0.156 nan 8.380 nan 0.000 0.424 150 V N 1.584 121.500 119.914 0.003 0.000 2.282 150 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 150 V C 2.332 178.427 176.094 0.002 0.000 1.057 150 V CA 1.411 63.712 62.300 0.002 0.000 1.032 150 V CB -0.601 31.223 31.823 0.002 0.000 0.645 150 V HN 0.246 nan 8.190 nan 0.000 0.447 151 L N -0.413 120.812 121.223 0.003 0.000 1.988 151 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 151 L C 2.608 179.480 176.870 0.003 0.000 1.071 151 L CA 2.059 56.900 54.840 0.003 0.000 0.744 151 L CB -0.699 41.362 42.059 0.004 0.000 0.893 151 L HN 0.269 nan 8.230 nan 0.000 0.433 152 K N 0.697 121.099 120.400 0.003 0.000 2.189 152 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 152 K C 1.384 177.984 176.600 0.002 0.000 1.046 152 K CA 1.579 57.868 56.287 0.003 0.000 0.928 152 K CB -0.136 32.366 32.500 0.003 0.000 0.720 152 K HN 0.328 nan 8.250 nan 0.000 0.458 153 A N 1.151 123.972 122.820 0.001 0.000 2.324 153 A HA 0.251 4.571 4.320 -0.000 0.000 0.240 153 A C 0.095 177.679 177.584 0.000 0.000 1.347 153 A CA -0.036 52.001 52.037 0.001 0.000 1.036 153 A CB -0.798 18.203 19.000 0.001 0.000 0.917 153 A HN 0.387 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494