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 2x7b_1_A DATA FIRST_RESID 11 DATA SEQUENCE DFTLRNARMD DIDQIIKINR LTLPENYPYY FFVEHLKEYG LAFFVAIVDN DATA SEQUENCE SVVGYIMPRI EWGFSNIKQL PSLVRKGHVV SIAVLEEYRR KGIATTLLEA DATA SEQUENCE SMKSMKNDYN AEEIYLEVRV SNYPAIALYE KLNFKKVKVL KGYYADGEDA DATA SEQUENCE YLMARP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.384 176.300 0.140 0.000 2.045 11 D CA 0.000 54.048 54.000 0.080 0.000 0.868 11 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 12 F N -1.377 118.588 119.950 0.026 0.000 2.650 12 F HA 0.843 5.371 4.527 0.001 0.000 0.320 12 F C -0.575 175.234 175.800 0.014 0.000 1.091 12 F CA -0.661 57.344 58.000 0.009 0.000 0.962 12 F CB 1.747 40.748 39.000 0.001 0.000 1.363 12 F HN 0.159 nan 8.300 nan 0.000 0.482 13 T N 1.123 115.812 114.554 0.225 0.000 2.906 13 T HA 0.729 5.080 4.350 0.001 0.000 0.295 13 T C -1.877 172.979 174.700 0.260 0.000 1.075 13 T CA -0.527 61.654 62.100 0.134 0.000 1.005 13 T CB 1.486 70.390 68.868 0.060 0.000 1.136 13 T HN 0.660 nan 8.240 nan 0.000 0.498 14 L N 3.480 124.832 121.223 0.215 0.000 2.329 14 L HA 0.773 5.114 4.340 0.001 0.000 0.279 14 L C 0.072 177.105 176.870 0.272 0.000 1.014 14 L CA -0.372 54.625 54.840 0.262 0.000 0.814 14 L CB 1.728 43.922 42.059 0.225 0.000 1.257 14 L HN 0.802 nan 8.230 nan 0.000 0.424 15 R N 0.871 121.559 120.500 0.313 0.000 2.817 15 R HA 0.595 4.935 4.340 0.001 0.000 0.268 15 R C -0.944 175.486 176.300 0.216 0.000 1.027 15 R CA -1.076 55.183 56.100 0.264 0.000 0.928 15 R CB 0.831 31.209 30.300 0.130 0.000 1.228 15 R HN 0.364 nan 8.270 nan 0.000 0.469 16 N N 0.063 118.743 118.700 -0.033 0.000 2.492 16 N HA 0.251 4.991 4.740 0.001 0.000 0.260 16 N C -0.413 175.018 175.510 -0.131 0.000 1.215 16 N CA 0.406 53.289 53.050 -0.280 0.000 0.923 16 N CB 0.991 39.292 38.487 -0.310 0.000 1.092 16 N HN 0.696 nan 8.380 nan 0.000 0.448 17 A N 2.468 125.189 122.820 -0.165 0.000 2.445 17 A HA 0.287 4.608 4.320 0.001 0.000 0.242 17 A C 0.317 177.749 177.584 -0.253 0.000 1.075 17 A CA 0.186 52.081 52.037 -0.237 0.000 0.777 17 A CB 0.343 19.007 19.000 -0.560 0.000 1.013 17 A HN 0.683 nan 8.150 nan 0.000 0.493 18 R N 0.998 121.377 120.500 -0.202 0.000 2.892 18 R HA 0.392 4.733 4.340 0.001 0.000 0.265 18 R C 0.795 177.000 176.300 -0.159 0.000 1.025 18 R CA -1.031 54.977 56.100 -0.155 0.000 0.982 18 R CB 1.056 31.302 30.300 -0.091 0.000 1.185 18 R HN 0.800 nan 8.270 nan 0.000 0.484 19 M N 1.773 121.304 119.600 -0.115 0.000 2.108 19 M HA -0.216 4.265 4.480 0.001 0.000 0.257 19 M C 1.000 177.263 176.300 -0.062 0.000 1.071 19 M CA 2.208 57.460 55.300 -0.080 0.000 1.093 19 M CB -0.390 32.182 32.600 -0.046 0.000 1.345 19 M HN 0.703 nan 8.290 nan 0.000 0.403 20 D N -1.812 118.555 120.400 -0.055 0.000 2.363 20 D HA -0.107 4.534 4.640 0.001 0.000 0.226 20 D C 0.918 177.189 176.300 -0.048 0.000 1.020 20 D CA 0.710 54.687 54.000 -0.038 0.000 0.892 20 D CB -0.794 39.989 40.800 -0.027 0.000 0.900 20 D HN 0.396 nan 8.370 nan 0.000 0.531 21 D N 0.345 120.697 120.400 -0.080 0.000 2.323 21 D HA -0.017 4.624 4.640 0.001 0.000 0.209 21 D C 2.054 178.280 176.300 -0.124 0.000 0.973 21 D CA 0.129 54.074 54.000 -0.091 0.000 0.874 21 D CB 0.257 40.992 40.800 -0.108 0.000 0.930 21 D HN 0.267 nan 8.370 nan 0.000 0.521 22 I N 1.285 121.780 120.570 -0.125 0.000 2.286 22 I HA -0.230 3.941 4.170 0.001 0.000 0.248 22 I C 1.481 177.483 176.117 -0.191 0.000 1.115 22 I CA 1.239 62.434 61.300 -0.175 0.000 1.392 22 I CB -0.964 36.997 38.000 -0.065 0.000 1.065 22 I HN -0.073 nan 8.210 nan 0.000 0.418 23 D N 0.594 120.967 120.400 -0.045 0.000 2.133 23 D HA -0.265 4.376 4.640 0.001 0.000 0.195 23 D C 2.206 178.449 176.300 -0.095 0.000 0.997 23 D CA 1.349 55.349 54.000 -0.001 0.000 0.840 23 D CB -0.108 40.719 40.800 0.046 0.000 0.947 23 D HN 0.253 nan 8.370 nan 0.000 0.452 24 Q N 0.245 119.987 119.800 -0.096 0.000 2.137 24 Q HA 0.014 4.355 4.340 0.001 0.000 0.198 24 Q C 1.858 177.772 176.000 -0.144 0.000 0.960 24 Q CA 0.920 56.672 55.803 -0.084 0.000 0.847 24 Q CB -0.211 28.502 28.738 -0.042 0.000 0.915 24 Q HN 0.368 nan 8.270 nan 0.000 0.448 25 I N -0.243 120.180 120.570 -0.246 0.000 2.163 25 I HA -0.290 3.881 4.170 0.001 0.000 0.243 25 I C 1.920 177.684 176.117 -0.587 0.000 1.085 25 I CA 1.070 62.105 61.300 -0.442 0.000 1.347 25 I CB -0.248 37.412 38.000 -0.568 0.000 1.044 25 I HN 0.206 nan 8.210 nan 0.000 0.408 26 I N 0.606 120.753 120.570 -0.704 0.000 2.226 26 I HA -0.325 3.846 4.170 0.001 0.000 0.245 26 I C 2.594 178.523 176.117 -0.314 0.000 1.100 26 I CA 1.474 62.357 61.300 -0.696 0.000 1.374 26 I CB -0.392 37.047 38.000 -0.934 0.000 1.057 26 I HN 0.146 nan 8.210 nan 0.000 0.413 27 K N 1.095 121.375 120.400 -0.200 0.000 2.063 27 K HA -0.205 4.116 4.320 0.001 0.000 0.208 27 K C 2.158 178.741 176.600 -0.028 0.000 1.048 27 K CA 1.760 57.999 56.287 -0.079 0.000 0.928 27 K CB -0.209 32.267 32.500 -0.040 0.000 0.713 27 K HN 0.294 nan 8.250 nan 0.000 0.442 28 I N 1.589 122.157 120.570 -0.003 0.000 2.179 28 I HA -0.310 3.861 4.170 0.001 0.000 0.242 28 I C 2.615 178.817 176.117 0.143 0.000 1.088 28 I CA 1.264 62.623 61.300 0.099 0.000 1.357 28 I CB -0.607 37.515 38.000 0.203 0.000 1.051 28 I HN 0.402 nan 8.210 nan 0.000 0.409 29 N N 1.508 120.300 118.700 0.154 0.000 2.061 29 N HA -0.240 4.501 4.740 0.001 0.000 0.193 29 N C 2.037 177.603 175.510 0.093 0.000 1.030 29 N CA 1.699 54.874 53.050 0.209 0.000 0.856 29 N CB -0.008 38.612 38.487 0.222 0.000 1.023 29 N HN 0.330 nan 8.380 nan 0.000 0.424 30 R N -0.074 120.439 120.500 0.022 0.000 2.148 30 R HA -0.035 4.305 4.340 0.001 0.000 0.223 30 R C 2.001 178.307 176.300 0.010 0.000 1.088 30 R CA 0.387 56.489 56.100 0.003 0.000 0.985 30 R CB -0.121 30.166 30.300 -0.021 0.000 0.880 30 R HN 0.219 nan 8.270 nan 0.000 0.451 31 L N 0.421 121.658 121.223 0.023 0.000 2.341 31 L HA -0.029 4.312 4.340 0.001 0.000 0.214 31 L C 1.795 178.678 176.870 0.022 0.000 1.115 31 L CA 1.767 56.620 54.840 0.022 0.000 0.820 31 L CB -0.003 42.074 42.059 0.030 0.000 0.944 31 L HN 0.171 nan 8.230 nan 0.000 0.452 32 T N -4.328 110.247 114.554 0.035 0.000 2.969 32 T HA 0.338 4.689 4.350 0.001 0.000 0.250 32 T C 0.455 175.160 174.700 0.009 0.000 1.021 32 T CA -0.141 61.974 62.100 0.026 0.000 1.003 32 T CB 0.172 69.066 68.868 0.044 0.000 1.040 32 T HN 0.061 nan 8.240 nan 0.000 0.492 33 L N 1.451 122.684 121.223 0.016 0.000 2.434 33 L HA 0.470 4.810 4.340 0.001 0.000 0.260 33 L C -2.085 174.765 176.870 -0.033 0.000 0.983 33 L CA -2.326 52.510 54.840 -0.006 0.000 0.820 33 L CB 3.103 45.182 42.059 0.033 0.000 1.361 33 L HN -0.261 nan 8.230 nan 0.000 0.410 34 P HA 0.026 nan 4.420 nan 0.000 0.235 34 P C -0.077 177.152 177.300 -0.119 0.000 1.177 34 P CA 0.351 63.405 63.100 -0.076 0.000 0.785 34 P CB 0.407 32.061 31.700 -0.077 0.000 0.885 35 E N 1.535 121.638 120.200 -0.163 0.000 1.865 35 E HA 0.130 4.480 4.350 0.001 0.000 0.269 35 E C -0.256 176.072 176.600 -0.454 0.000 1.177 35 E CA 0.079 56.264 56.400 -0.359 0.000 0.932 35 E CB -0.841 28.604 29.700 -0.426 0.000 1.066 35 E HN 0.050 nan 8.360 nan 0.000 0.405 36 N N 3.556 122.055 118.700 -0.336 0.000 2.949 36 N HA 0.075 4.815 4.740 0.001 0.000 0.243 36 N C -0.900 174.502 175.510 -0.180 0.000 1.113 36 N CA -0.354 52.587 53.050 -0.182 0.000 0.980 36 N CB 0.046 38.486 38.487 -0.079 0.000 1.256 36 N HN 0.307 nan 8.380 nan 0.000 0.508 37 Y N 1.588 121.832 120.300 -0.094 0.000 2.702 37 Y HA 0.048 4.599 4.550 0.001 0.000 0.336 37 Y C -1.255 174.627 175.900 -0.029 0.000 1.235 37 Y CA -1.060 56.888 58.100 -0.254 0.000 1.492 37 Y CB -0.348 37.745 38.460 -0.610 0.000 1.308 37 Y HN 0.351 nan 8.280 nan 0.000 0.589 38 P HA -0.029 nan 4.420 nan 0.000 0.272 38 P C 0.078 177.459 177.300 0.135 0.000 1.230 38 P CA 0.083 63.156 63.100 -0.046 0.000 0.788 38 P CB 0.623 31.982 31.700 -0.569 0.000 0.949 39 Y N 0.765 121.132 120.300 0.111 0.000 2.151 39 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 39 Y C 2.651 178.710 175.900 0.264 0.000 1.166 39 Y CA 1.995 60.221 58.100 0.210 0.000 1.163 39 Y CB -1.324 37.218 38.460 0.137 0.000 0.974 39 Y HN 0.424 nan 8.280 nan 0.000 0.511 40 Y N -3.257 117.296 120.300 0.423 0.000 2.333 40 Y HA -0.230 4.320 4.550 0.001 0.000 0.290 40 Y C 2.130 178.208 175.900 0.296 0.000 1.144 40 Y CA 0.552 58.827 58.100 0.292 0.000 1.228 40 Y CB -1.444 37.137 38.460 0.203 0.000 0.985 40 Y HN 0.127 nan 8.280 nan 0.000 0.542 41 F N 0.590 120.508 119.950 -0.054 0.000 2.113 41 F HA -0.103 4.424 4.527 0.001 0.000 0.297 41 F C 1.759 177.605 175.800 0.077 0.000 1.103 41 F CA 1.222 59.199 58.000 -0.039 0.000 1.248 41 F CB -0.665 38.176 39.000 -0.266 0.000 0.999 41 F HN 0.022 nan 8.300 nan 0.000 0.475 42 F N 0.024 120.104 119.950 0.217 0.000 2.126 42 F HA -0.228 4.300 4.527 0.001 0.000 0.299 42 F C 2.351 178.258 175.800 0.178 0.000 1.096 42 F CA 1.654 59.764 58.000 0.182 0.000 1.255 42 F CB -1.141 37.940 39.000 0.135 0.000 0.997 42 F HN -0.201 nan 8.300 nan 0.000 0.479 43 V N -0.029 120.077 119.914 0.319 0.000 2.343 43 V HA -0.299 3.822 4.120 0.001 0.000 0.247 43 V C 2.321 178.471 176.094 0.093 0.000 1.051 43 V CA 2.136 64.546 62.300 0.182 0.000 1.036 43 V CB -0.708 31.223 31.823 0.180 0.000 0.654 43 V HN 0.285 nan 8.190 nan 0.000 0.451 44 E N 0.492 120.719 120.200 0.046 0.000 2.058 44 E HA -0.268 4.082 4.350 0.001 0.000 0.194 44 E C 1.985 178.453 176.600 -0.220 0.000 0.997 44 E CA 2.110 58.439 56.400 -0.119 0.000 0.801 44 E CB -0.400 29.192 29.700 -0.180 0.000 0.746 44 E HN 0.772 nan 8.360 nan 0.000 0.450 45 H N -0.888 118.129 119.070 -0.089 0.000 2.389 45 H HA -0.010 4.546 4.556 0.001 0.000 0.299 45 H C 1.757 177.231 175.328 0.243 0.000 1.081 45 H CA 1.314 57.409 56.048 0.078 0.000 1.345 45 H CB -0.146 29.578 29.762 -0.065 0.000 1.393 45 H HN 0.182 nan 8.280 nan 0.000 0.520 46 L N 1.026 122.464 121.223 0.357 0.000 2.056 46 L HA -0.119 4.222 4.340 0.001 0.000 0.207 46 L C 2.177 179.055 176.870 0.013 0.000 1.078 46 L CA 1.754 56.679 54.840 0.141 0.000 0.749 46 L CB -0.395 41.584 42.059 -0.133 0.000 0.901 46 L HN 0.093 nan 8.230 nan 0.000 0.433 47 K N -1.061 119.311 120.400 -0.048 0.000 2.025 47 K HA -0.153 4.168 4.320 0.001 0.000 0.207 47 K C 1.817 178.310 176.600 -0.179 0.000 1.049 47 K CA 1.504 57.731 56.287 -0.101 0.000 0.933 47 K CB 0.077 32.514 32.500 -0.106 0.000 0.714 47 K HN 0.307 nan 8.250 nan 0.000 0.438 48 E N -0.651 119.316 120.200 -0.388 0.000 2.216 48 E HA -0.047 4.303 4.350 0.001 0.000 0.192 48 E C 0.447 176.594 176.600 -0.755 0.000 0.973 48 E CA 0.852 56.816 56.400 -0.726 0.000 0.851 48 E CB 0.322 29.228 29.700 -1.323 0.000 0.804 48 E HN 0.403 nan 8.360 nan 0.000 0.477 49 Y N -0.808 119.452 120.300 -0.067 0.000 2.698 49 Y HA 0.412 4.963 4.550 0.001 0.000 0.261 49 Y C 1.681 177.631 175.900 0.083 0.000 1.104 49 Y CA -0.254 57.718 58.100 -0.213 0.000 1.145 49 Y CB 0.306 38.566 38.460 -0.333 0.000 1.191 49 Y HN -0.059 nan 8.280 nan 0.000 0.564 50 G N 0.595 109.535 108.800 0.232 0.000 2.450 50 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 50 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 50 G C 1.488 176.484 174.900 0.160 0.000 1.130 50 G CA 0.872 46.088 45.100 0.193 0.000 0.760 50 G HN 0.464 nan 8.290 nan 0.000 0.557 51 L N 0.217 121.604 121.223 0.272 0.000 2.265 51 L HA 0.042 4.383 4.340 0.001 0.000 0.215 51 L C 2.790 179.759 176.870 0.165 0.000 1.117 51 L CA 0.912 55.853 54.840 0.168 0.000 0.782 51 L CB -0.034 42.119 42.059 0.157 0.000 0.914 51 L HN 0.314 nan 8.230 nan 0.000 0.441 52 A N -1.777 121.250 122.820 0.346 0.000 2.470 52 A HA 0.150 4.471 4.320 0.001 0.000 0.251 52 A C 0.233 178.035 177.584 0.362 0.000 1.245 52 A CA -0.340 51.947 52.037 0.416 0.000 0.932 52 A CB 0.084 19.332 19.000 0.414 0.000 1.037 52 A HN 0.160 nan 8.150 nan 0.000 0.522 53 F N 0.853 120.811 119.950 0.012 0.000 2.350 53 F HA 0.663 5.190 4.527 0.001 0.000 0.365 53 F C -1.050 174.680 175.800 -0.116 0.000 1.122 53 F CA -1.937 56.094 58.000 0.053 0.000 1.139 53 F CB -0.026 39.004 39.000 0.051 0.000 1.220 53 F HN 0.068 nan 8.300 nan 0.000 0.499 54 F N 4.355 124.606 119.950 0.502 0.000 2.538 54 F HA 0.658 5.185 4.527 0.001 0.000 0.325 54 F C -0.197 175.812 175.800 0.349 0.000 1.066 54 F CA -1.053 57.146 58.000 0.332 0.000 0.946 54 F CB 1.870 41.001 39.000 0.219 0.000 1.199 54 F HN 0.256 nan 8.300 nan 0.000 0.473 55 V N -0.002 120.163 119.914 0.418 0.000 2.815 55 V HA 0.945 5.066 4.120 0.001 0.000 0.314 55 V C -0.532 175.713 176.094 0.252 0.000 1.064 55 V CA -1.174 61.313 62.300 0.311 0.000 0.952 55 V CB 1.245 33.188 31.823 0.200 0.000 1.020 55 V HN 0.926 nan 8.190 nan 0.000 0.439 56 A N 4.677 127.597 122.820 0.165 0.000 2.290 56 A HA 0.838 5.159 4.320 0.001 0.000 0.310 56 A C -0.494 177.129 177.584 0.064 0.000 1.202 56 A CA -0.597 51.507 52.037 0.111 0.000 0.837 56 A CB 0.439 19.408 19.000 -0.052 0.000 1.139 56 A HN 0.742 nan 8.150 nan 0.000 0.509 57 I N 3.221 123.853 120.570 0.103 0.000 2.406 57 I HA 0.390 4.561 4.170 0.001 0.000 0.290 57 I C -0.640 175.501 176.117 0.041 0.000 0.999 57 I CA -0.560 60.770 61.300 0.049 0.000 1.124 57 I CB 1.354 39.395 38.000 0.068 0.000 1.289 57 I HN 0.276 nan 8.210 nan 0.000 0.441 58 V N 5.352 125.232 119.914 -0.057 0.000 2.443 58 V HA 0.354 4.475 4.120 0.001 0.000 0.293 58 V C -0.384 175.693 176.094 -0.029 0.000 1.021 58 V CA -0.625 61.645 62.300 -0.052 0.000 0.848 58 V CB 1.487 33.183 31.823 -0.212 0.000 0.998 58 V HN 0.780 nan 8.190 nan 0.000 0.424 59 D N 4.030 124.440 120.400 0.018 0.000 2.705 59 D HA -0.194 4.447 4.640 0.001 0.000 0.240 59 D C 0.809 177.119 176.300 0.016 0.000 1.137 59 D CA 1.117 55.132 54.000 0.025 0.000 0.677 59 D CB -0.892 39.933 40.800 0.041 0.000 1.049 59 D HN 0.949 nan 8.370 nan 0.000 0.427 60 N N -1.769 116.940 118.700 0.015 0.000 2.713 60 N HA -0.260 4.480 4.740 0.001 0.000 0.251 60 N C -0.612 174.901 175.510 0.005 0.000 1.117 60 N CA 1.689 54.746 53.050 0.012 0.000 0.770 60 N CB -0.541 37.954 38.487 0.014 0.000 1.137 60 N HN 0.591 nan 8.380 nan 0.000 0.566 61 S N -2.229 113.467 115.700 -0.008 0.000 2.566 61 S HA 0.719 5.190 4.470 0.001 0.000 0.298 61 S C -0.068 174.510 174.600 -0.037 0.000 1.083 61 S CA -1.018 57.172 58.200 -0.016 0.000 0.978 61 S CB 2.468 65.663 63.200 -0.010 0.000 1.073 61 S HN -0.017 nan 8.310 nan 0.000 0.491 62 V N 2.618 122.521 119.914 -0.019 0.000 2.508 62 V HA 0.213 4.334 4.120 0.001 0.000 0.281 62 V C 1.112 177.184 176.094 -0.037 0.000 1.041 62 V CA 0.075 62.372 62.300 -0.006 0.000 1.016 62 V CB 0.886 32.725 31.823 0.026 0.000 0.984 62 V HN 0.995 nan 8.190 nan 0.000 0.478 63 V N 1.776 121.638 119.914 -0.086 0.000 3.477 63 V HA 0.751 4.872 4.120 0.001 0.000 0.297 63 V C 0.566 176.647 176.094 -0.022 0.000 1.433 63 V CA 0.676 62.895 62.300 -0.135 0.000 1.052 63 V CB 0.230 31.730 31.823 -0.540 0.000 0.895 63 V HN 0.921 nan 8.190 nan 0.000 0.438 64 G N 0.060 108.883 108.800 0.038 0.000 2.646 64 G HA2 0.652 4.613 3.960 0.001 0.000 0.291 64 G HA3 0.652 4.613 3.960 0.001 0.000 0.291 64 G C -1.738 173.289 174.900 0.212 0.000 1.445 64 G CA -0.229 44.910 45.100 0.064 0.000 0.814 64 G HN 0.971 nan 8.290 nan 0.000 0.495 65 Y N -1.143 119.219 120.300 0.103 0.000 2.656 65 Y HA 0.819 5.369 4.550 0.001 0.000 0.334 65 Y C -1.741 174.249 175.900 0.149 0.000 1.179 65 Y CA -1.661 56.555 58.100 0.193 0.000 1.050 65 Y CB 1.706 40.336 38.460 0.283 0.000 1.308 65 Y HN 0.720 nan 8.280 nan 0.000 0.456 66 I N 4.137 124.855 120.570 0.247 0.000 2.478 66 I HA 0.492 4.662 4.170 0.001 0.000 0.287 66 I C -1.565 174.500 176.117 -0.086 0.000 1.042 66 I CA -1.171 60.147 61.300 0.031 0.000 1.067 66 I CB 1.643 39.672 38.000 0.049 0.000 1.233 66 I HN 0.926 nan 8.210 nan 0.000 0.431 67 M N 11.032 130.461 119.600 -0.284 0.000 2.088 67 M HA 0.607 5.088 4.480 0.001 0.000 0.346 67 M C -2.769 173.189 176.300 -0.569 0.000 1.111 67 M CA -1.551 53.227 55.300 -0.869 0.000 1.017 67 M CB 1.496 33.661 32.600 -0.725 0.000 1.568 67 M HN 0.276 nan 8.290 nan 0.000 0.445 68 P HA 0.539 nan 4.420 nan 0.000 0.289 68 P C -1.937 175.163 177.300 -0.333 0.000 1.302 68 P CA -0.785 62.135 63.100 -0.300 0.000 0.923 68 P CB 2.163 33.790 31.700 -0.121 0.000 1.238 69 R N 1.296 121.534 120.500 -0.437 0.000 2.725 69 R HA 0.603 4.944 4.340 0.001 0.000 0.277 69 R C -1.185 174.691 176.300 -0.706 0.000 0.987 69 R CA -0.821 54.800 56.100 -0.797 0.000 0.901 69 R CB 1.423 31.441 30.300 -0.471 0.000 1.207 69 R HN 0.354 nan 8.270 nan 0.000 0.463 70 I N 3.029 122.965 120.570 -1.057 0.000 2.406 70 I HA 0.385 4.555 4.170 0.001 0.000 0.290 70 I C -0.331 175.685 176.117 -0.168 0.000 0.999 70 I CA -0.405 60.656 61.300 -0.400 0.000 1.124 70 I CB 1.664 39.502 38.000 -0.270 0.000 1.289 70 I HN 0.699 nan 8.210 nan 0.000 0.441 71 E N 4.396 124.609 120.200 0.021 0.000 2.392 71 E HA 0.437 4.788 4.350 0.001 0.000 0.269 71 E C -1.772 174.952 176.600 0.206 0.000 0.924 71 E CA -0.770 55.701 56.400 0.118 0.000 0.784 71 E CB 3.020 32.803 29.700 0.139 0.000 1.292 71 E HN 0.486 nan 8.360 nan 0.000 0.447 72 W N 0.870 122.182 121.300 0.020 0.000 2.683 72 W HA 0.630 5.290 4.660 -0.000 0.000 0.329 72 W C -0.345 176.142 176.519 -0.054 0.000 1.037 72 W CA -0.035 57.301 57.345 -0.015 0.000 1.232 72 W CB 1.461 30.912 29.460 -0.015 0.000 1.390 72 W HN 0.689 nan 8.180 nan 0.000 0.465 73 G N 2.725 111.009 108.800 -0.861 0.000 2.336 73 G HA2 0.223 4.183 3.960 0.001 0.000 0.286 73 G HA3 0.223 4.183 3.960 0.001 0.000 0.286 73 G C -1.716 172.706 174.900 -0.797 0.000 1.269 73 G CA -1.171 43.386 45.100 -0.904 0.000 0.873 73 G HN 0.269 nan 8.290 nan 0.000 0.494 74 F N 1.531 121.242 119.950 -0.398 0.000 2.518 74 F HA 0.535 5.062 4.527 0.000 0.000 0.359 74 F C 1.424 177.055 175.800 -0.283 0.000 1.118 74 F CA 0.436 58.252 58.000 -0.307 0.000 1.287 74 F CB 1.575 40.437 39.000 -0.230 0.000 1.132 74 F HN 0.320 nan 8.300 nan 0.000 0.587 75 S N 1.598 117.281 115.700 -0.028 0.000 2.562 75 S HA 0.069 4.540 4.470 0.001 0.000 0.281 75 S C 0.840 175.364 174.600 -0.127 0.000 1.333 75 S CA -0.471 57.671 58.200 -0.096 0.000 1.052 75 S CB 0.181 63.345 63.200 -0.061 0.000 0.884 75 S HN 0.675 nan 8.310 nan 0.000 0.506 76 N N 3.053 121.633 118.700 -0.201 0.000 2.336 76 N HA 0.288 5.029 4.740 0.001 0.000 0.189 76 N C 0.870 176.309 175.510 -0.118 0.000 1.113 76 N CA 0.253 53.179 53.050 -0.208 0.000 0.858 76 N CB 0.230 38.514 38.487 -0.339 0.000 0.970 76 N HN 0.543 nan 8.380 nan 0.000 0.471 77 I N -0.267 120.250 120.570 -0.089 0.000 3.443 77 I HA 0.044 4.215 4.170 0.001 0.000 0.277 77 I C 0.201 176.290 176.117 -0.047 0.000 1.169 77 I CA 0.009 61.273 61.300 -0.060 0.000 1.419 77 I CB 0.290 38.259 38.000 -0.053 0.000 1.331 77 I HN -0.072 nan 8.210 nan 0.000 0.458 78 K N 2.053 122.428 120.400 -0.043 0.000 2.436 78 K HA 0.004 4.324 4.320 0.001 0.000 0.275 78 K C 0.502 177.082 176.600 -0.034 0.000 0.999 78 K CA 0.193 56.462 56.287 -0.030 0.000 0.980 78 K CB 0.942 33.430 32.500 -0.019 0.000 0.919 78 K HN 0.091 nan 8.250 nan 0.000 0.484 79 Q N 1.006 120.789 119.800 -0.029 0.000 1.990 79 Q HA -0.007 4.333 4.340 0.001 0.000 0.200 79 Q C 0.311 176.290 176.000 -0.036 0.000 0.980 79 Q CA 1.225 57.009 55.803 -0.033 0.000 0.832 79 Q CB -0.155 28.568 28.738 -0.026 0.000 0.897 79 Q HN 0.455 nan 8.270 nan 0.000 0.427 80 L N 1.879 123.088 121.223 -0.024 0.000 2.397 80 L HA 0.265 4.606 4.340 0.001 0.000 0.271 80 L C -2.068 174.797 176.870 -0.008 0.000 1.148 80 L CA -1.971 52.857 54.840 -0.020 0.000 0.825 80 L CB -0.022 42.033 42.059 -0.007 0.000 1.117 80 L HN -0.019 nan 8.230 nan 0.000 0.456 81 P HA 0.016 nan 4.420 nan 0.000 0.262 81 P C -0.690 176.709 177.300 0.165 0.000 1.182 81 P CA 0.218 63.343 63.100 0.041 0.000 0.761 81 P CB 0.737 32.390 31.700 -0.078 0.000 0.795 82 S N 3.328 119.165 115.700 0.228 0.000 2.649 82 S HA 0.426 4.896 4.470 0.001 0.000 0.274 82 S C -1.113 173.456 174.600 -0.051 0.000 1.176 82 S CA -0.733 57.512 58.200 0.075 0.000 0.988 82 S CB 0.231 63.448 63.200 0.027 0.000 1.071 82 S HN 0.183 nan 8.310 nan 0.000 0.478 83 L N 5.050 126.148 121.223 -0.208 0.000 2.305 83 L HA 0.749 5.090 4.340 0.001 0.000 0.281 83 L C -0.019 176.673 176.870 -0.297 0.000 1.085 83 L CA -0.575 53.958 54.840 -0.511 0.000 0.813 83 L CB 1.355 43.016 42.059 -0.664 0.000 1.157 83 L HN 0.600 nan 8.230 nan 0.000 0.436 84 V N 1.013 120.694 119.914 -0.389 0.000 3.159 84 V HA 0.572 4.692 4.120 0.001 0.000 0.308 84 V C -0.659 175.406 176.094 -0.049 0.000 1.190 84 V CA -1.217 61.014 62.300 -0.115 0.000 1.037 84 V CB 2.022 33.801 31.823 -0.073 0.000 1.060 84 V HN 0.745 nan 8.190 nan 0.000 0.437 85 R N 2.156 122.749 120.500 0.156 0.000 2.265 85 R HA 0.593 4.933 4.340 0.001 0.000 0.314 85 R C -0.287 176.082 176.300 0.115 0.000 1.053 85 R CA -0.348 55.880 56.100 0.213 0.000 0.931 85 R CB 0.716 31.156 30.300 0.233 0.000 1.024 85 R HN 0.956 nan 8.270 nan 0.000 0.457 86 K N 2.235 122.702 120.400 0.111 0.000 2.422 86 K HA 0.510 4.831 4.320 0.001 0.000 0.251 86 K C -0.606 176.076 176.600 0.137 0.000 0.933 86 K CA -1.111 55.248 56.287 0.121 0.000 0.798 86 K CB 2.108 34.676 32.500 0.113 0.000 1.238 86 K HN 0.564 nan 8.250 nan 0.000 0.428 87 G N 1.522 110.398 108.800 0.125 0.000 2.400 87 G HA2 0.241 4.202 3.960 0.001 0.000 0.301 87 G HA3 0.241 4.202 3.960 0.001 0.000 0.301 87 G C -1.390 173.531 174.900 0.036 0.000 1.154 87 G CA -0.472 44.666 45.100 0.063 0.000 0.852 87 G HN 0.776 nan 8.290 nan 0.000 0.511 88 H N 1.175 120.100 119.070 -0.241 0.000 2.823 88 H HA 0.356 4.912 4.556 0.001 0.000 0.332 88 H C -0.860 174.241 175.328 -0.379 0.000 0.980 88 H CA -0.888 54.857 56.048 -0.504 0.000 1.286 88 H CB 1.695 31.119 29.762 -0.563 0.000 1.541 88 H HN 0.302 nan 8.280 nan 0.000 0.521 89 V N 7.165 126.994 119.914 -0.141 0.000 2.415 89 V HA -0.052 4.069 4.120 0.001 0.000 0.267 89 V C 1.039 176.927 176.094 -0.342 0.000 1.042 89 V CA 0.067 62.230 62.300 -0.228 0.000 1.000 89 V CB 0.622 32.300 31.823 -0.242 0.000 1.015 89 V HN 0.690 nan 8.190 nan 0.000 0.478 90 V N 3.398 123.042 119.914 -0.450 0.000 2.599 90 V HA 0.081 4.202 4.120 0.001 0.000 0.245 90 V C 0.943 176.917 176.094 -0.201 0.000 1.046 90 V CA 1.306 63.312 62.300 -0.490 0.000 1.065 90 V CB 0.488 31.916 31.823 -0.658 0.000 0.703 90 V HN 0.798 nan 8.190 nan 0.000 0.464 91 S N -1.109 114.500 115.700 -0.152 0.000 2.548 91 S HA 0.658 5.128 4.470 0.001 0.000 0.278 91 S C -1.523 173.010 174.600 -0.113 0.000 1.150 91 S CA -0.450 57.756 58.200 0.010 0.000 0.907 91 S CB 1.699 65.045 63.200 0.243 0.000 1.108 91 S HN 0.253 nan 8.310 nan 0.000 0.459 92 I N 3.479 123.931 120.570 -0.198 0.000 2.644 92 I HA 0.820 4.991 4.170 0.001 0.000 0.291 92 I C -1.186 174.696 176.117 -0.391 0.000 1.180 92 I CA -0.295 60.770 61.300 -0.390 0.000 1.040 92 I CB 1.668 39.566 38.000 -0.168 0.000 1.255 92 I HN 0.891 nan 8.210 nan 0.000 0.422 93 A N 6.245 128.706 122.820 -0.599 0.000 2.574 93 A HA 0.818 5.138 4.320 0.001 0.000 0.297 93 A C -2.019 175.448 177.584 -0.196 0.000 1.062 93 A CA -0.503 51.357 52.037 -0.296 0.000 0.686 93 A CB 2.001 20.918 19.000 -0.139 0.000 1.285 93 A HN 0.421 nan 8.150 nan 0.000 0.403 94 V N 2.297 122.161 119.914 -0.083 0.000 2.709 94 V HA 0.397 4.518 4.120 0.001 0.000 0.308 94 V C -0.047 176.069 176.094 0.036 0.000 1.062 94 V CA -0.560 61.723 62.300 -0.029 0.000 0.901 94 V CB 1.717 33.504 31.823 -0.059 0.000 1.003 94 V HN 0.857 nan 8.190 nan 0.000 0.425 95 L N 2.959 124.245 121.223 0.106 0.000 2.514 95 L HA 0.115 4.455 4.340 0.001 0.000 0.280 95 L C 1.915 178.857 176.870 0.119 0.000 1.223 95 L CA 0.151 55.081 54.840 0.150 0.000 0.864 95 L CB 0.325 42.545 42.059 0.269 0.000 1.118 95 L HN 0.762 nan 8.230 nan 0.000 0.494 96 E N 2.319 122.547 120.200 0.047 0.000 2.086 96 E HA -0.273 4.077 4.350 0.001 0.000 0.205 96 E C 1.690 178.250 176.600 -0.067 0.000 1.027 96 E CA 2.229 58.623 56.400 -0.010 0.000 0.830 96 E CB 0.178 29.865 29.700 -0.021 0.000 0.751 96 E HN 0.678 nan 8.360 nan 0.000 0.456 97 E N -1.024 119.080 120.200 -0.160 0.000 2.265 97 E HA -0.170 4.180 4.350 0.001 0.000 0.196 97 E C 1.276 177.570 176.600 -0.509 0.000 0.996 97 E CA 1.012 57.168 56.400 -0.407 0.000 0.832 97 E CB -0.303 28.995 29.700 -0.670 0.000 0.756 97 E HN 0.431 nan 8.360 nan 0.000 0.491 98 Y N -0.150 120.137 120.300 -0.022 0.000 2.555 98 Y HA 0.290 4.840 4.550 0.001 0.000 0.259 98 Y C 0.511 176.370 175.900 -0.067 0.000 1.179 98 Y CA -0.496 57.582 58.100 -0.037 0.000 1.230 98 Y CB 0.236 38.667 38.460 -0.048 0.000 1.146 98 Y HN -0.225 nan 8.280 nan 0.000 0.526 99 R N 0.663 121.178 120.500 0.025 0.000 2.637 99 R HA 0.208 4.549 4.340 0.001 0.000 0.269 99 R C 0.440 176.733 176.300 -0.012 0.000 1.089 99 R CA -0.507 55.587 56.100 -0.010 0.000 1.177 99 R CB 0.341 30.627 30.300 -0.024 0.000 1.091 99 R HN 0.074 nan 8.270 nan 0.000 0.540 100 R N 0.629 121.117 120.500 -0.020 0.000 3.641 100 R HA -0.199 4.141 4.340 0.001 0.000 0.286 100 R C -0.301 176.011 176.300 0.021 0.000 1.153 100 R CA 1.066 57.163 56.100 -0.006 0.000 0.775 100 R CB -1.682 28.614 30.300 -0.007 0.000 1.215 100 R HN 0.700 nan 8.270 nan 0.000 0.474 101 K N -0.392 120.024 120.400 0.026 0.000 2.358 101 K HA 0.201 4.522 4.320 0.001 0.000 0.200 101 K C 1.068 177.755 176.600 0.143 0.000 1.030 101 K CA 0.584 56.929 56.287 0.096 0.000 1.097 101 K CB 0.837 33.419 32.500 0.136 0.000 0.862 101 K HN 0.423 nan 8.250 nan 0.000 0.534 102 G N 1.629 110.460 108.800 0.051 0.000 2.132 102 G HA2 -0.259 3.702 3.960 0.001 0.000 0.234 102 G HA3 -0.259 3.702 3.960 0.001 0.000 0.234 102 G C 0.711 175.606 174.900 -0.009 0.000 0.989 102 G CA 0.113 45.261 45.100 0.080 0.000 0.676 102 G HN 0.249 nan 8.290 nan 0.000 0.522 103 I N 0.491 120.889 120.570 -0.286 0.000 2.193 103 I HA -0.075 4.095 4.170 0.001 0.000 0.240 103 I C 3.109 179.088 176.117 -0.231 0.000 1.084 103 I CA 1.659 62.605 61.300 -0.590 0.000 1.365 103 I CB -0.517 37.064 38.000 -0.699 0.000 1.064 103 I HN 0.308 nan 8.210 nan 0.000 0.410 104 A N 0.410 123.140 122.820 -0.151 0.000 1.933 104 A HA -0.209 4.112 4.320 0.001 0.000 0.218 104 A C 2.366 179.934 177.584 -0.027 0.000 1.175 104 A CA 2.459 54.444 52.037 -0.087 0.000 0.628 104 A CB -1.117 17.829 19.000 -0.091 0.000 0.814 104 A HN 0.392 nan 8.150 nan 0.000 0.444 105 T N -0.053 114.496 114.554 -0.008 0.000 2.684 105 T HA -0.143 4.208 4.350 0.001 0.000 0.267 105 T C 2.025 176.753 174.700 0.046 0.000 1.036 105 T CA 2.074 64.196 62.100 0.037 0.000 1.148 105 T CB -0.620 68.277 68.868 0.049 0.000 0.863 105 T HN 0.588 nan 8.240 nan 0.000 0.436 106 T N 2.393 116.984 114.554 0.062 0.000 2.746 106 T HA 0.030 4.381 4.350 0.001 0.000 0.267 106 T C 2.011 176.708 174.700 -0.004 0.000 1.039 106 T CA 0.885 63.034 62.100 0.082 0.000 1.142 106 T CB -0.464 68.562 68.868 0.264 0.000 0.866 106 T HN 0.236 nan 8.240 nan 0.000 0.444 107 L N 0.203 121.420 121.223 -0.010 0.000 2.017 107 L HA -0.035 4.305 4.340 0.001 0.000 0.208 107 L C 2.551 179.403 176.870 -0.030 0.000 1.073 107 L CA 1.120 55.943 54.840 -0.028 0.000 0.745 107 L CB -0.586 41.482 42.059 0.015 0.000 0.894 107 L HN 0.220 nan 8.230 nan 0.000 0.432 108 L N -0.427 120.806 121.223 0.017 0.000 2.012 108 L HA -0.251 4.090 4.340 0.001 0.000 0.210 108 L C 2.684 179.584 176.870 0.049 0.000 1.073 108 L CA 1.470 56.347 54.840 0.062 0.000 0.748 108 L CB -0.390 41.741 42.059 0.121 0.000 0.891 108 L HN 0.311 nan 8.230 nan 0.000 0.431 109 E N -0.370 119.843 120.200 0.021 0.000 2.077 109 E HA -0.242 4.109 4.350 0.001 0.000 0.193 109 E C 2.229 178.797 176.600 -0.053 0.000 0.989 109 E CA 1.163 57.567 56.400 0.007 0.000 0.800 109 E CB -0.181 29.524 29.700 0.009 0.000 0.746 109 E HN 0.537 nan 8.360 nan 0.000 0.452 110 A N 0.956 123.666 122.820 -0.184 0.000 1.902 110 A HA -0.202 4.118 4.320 0.001 0.000 0.217 110 A C 2.293 179.734 177.584 -0.239 0.000 1.181 110 A CA 1.832 53.615 52.037 -0.422 0.000 0.623 110 A CB -0.587 17.790 19.000 -1.039 0.000 0.818 110 A HN 0.208 nan 8.150 nan 0.000 0.443 111 S N -0.963 114.700 115.700 -0.062 0.000 2.368 111 S HA -0.120 4.350 4.470 0.001 0.000 0.224 111 S C 2.126 176.846 174.600 0.201 0.000 1.029 111 S CA 1.622 59.972 58.200 0.250 0.000 0.988 111 S CB -0.422 62.916 63.200 0.230 0.000 0.838 111 S HN 0.532 nan 8.310 nan 0.000 0.462 112 M N 0.952 120.627 119.600 0.125 0.000 2.117 112 M HA -0.106 4.375 4.480 0.001 0.000 0.262 112 M C 2.367 178.735 176.300 0.113 0.000 1.065 112 M CA 1.473 56.843 55.300 0.117 0.000 1.114 112 M CB -0.457 32.200 32.600 0.095 0.000 1.361 112 M HN 0.297 nan 8.290 nan 0.000 0.408 113 K N 0.013 120.469 120.400 0.093 0.000 2.044 113 K HA -0.209 4.112 4.320 0.001 0.000 0.210 113 K C 2.212 178.896 176.600 0.139 0.000 1.049 113 K CA 1.987 58.329 56.287 0.091 0.000 0.927 113 K CB -0.169 32.368 32.500 0.062 0.000 0.713 113 K HN 0.191 nan 8.250 nan 0.000 0.443 114 S N 0.222 116.052 115.700 0.217 0.000 2.371 114 S HA -0.109 4.362 4.470 0.001 0.000 0.224 114 S C 2.020 176.809 174.600 0.315 0.000 1.029 114 S CA 1.140 59.502 58.200 0.269 0.000 0.978 114 S CB -0.146 63.306 63.200 0.419 0.000 0.833 114 S HN 0.312 nan 8.310 nan 0.000 0.466 115 M N 0.851 120.644 119.600 0.320 0.000 2.082 115 M HA -0.188 4.292 4.480 0.001 0.000 0.258 115 M C 2.296 178.745 176.300 0.248 0.000 1.069 115 M CA 1.890 57.377 55.300 0.312 0.000 1.102 115 M CB -0.398 32.312 32.600 0.182 0.000 1.336 115 M HN 0.280 nan 8.290 nan 0.000 0.404 116 K N -0.363 120.135 120.400 0.163 0.000 2.007 116 K HA -0.069 4.252 4.320 0.001 0.000 0.206 116 K C 1.701 178.358 176.600 0.094 0.000 1.047 116 K CA 1.160 57.514 56.287 0.113 0.000 0.937 116 K CB -0.185 32.360 32.500 0.075 0.000 0.718 116 K HN 0.303 nan 8.250 nan 0.000 0.438 117 N N 0.710 119.458 118.700 0.081 0.000 2.368 117 N HA -0.062 4.678 4.740 0.001 0.000 0.176 117 N C 0.977 176.472 175.510 -0.025 0.000 1.021 117 N CA 0.999 54.070 53.050 0.035 0.000 0.888 117 N CB 0.146 38.655 38.487 0.038 0.000 0.995 117 N HN 0.185 nan 8.380 nan 0.000 0.437 118 D N -0.863 119.486 120.400 -0.085 0.000 2.324 118 D HA 0.036 4.677 4.640 0.001 0.000 0.212 118 D C 0.554 176.574 176.300 -0.467 0.000 0.984 118 D CA 0.682 54.466 54.000 -0.360 0.000 0.885 118 D CB 0.196 40.631 40.800 -0.609 0.000 0.996 118 D HN 0.313 nan 8.370 nan 0.000 0.505 119 Y N 0.162 120.518 120.300 0.093 0.000 2.588 119 Y HA 0.199 4.750 4.550 0.001 0.000 0.247 119 Y C 0.186 176.139 175.900 0.088 0.000 1.157 119 Y CA -0.547 57.613 58.100 0.100 0.000 1.215 119 Y CB 0.204 38.744 38.460 0.132 0.000 1.245 119 Y HN -0.246 nan 8.280 nan 0.000 0.534 120 N N -0.213 118.589 118.700 0.170 0.000 2.741 120 N HA -0.175 4.566 4.740 0.001 0.000 0.250 120 N C 0.090 175.683 175.510 0.137 0.000 1.115 120 N CA 0.755 53.880 53.050 0.126 0.000 0.724 120 N CB -1.294 37.255 38.487 0.103 0.000 1.090 120 N HN 0.379 nan 8.380 nan 0.000 0.558 121 A N 0.325 123.238 122.820 0.156 0.000 2.511 121 A HA 0.178 4.498 4.320 0.001 0.000 0.242 121 A C 1.256 178.893 177.584 0.088 0.000 1.069 121 A CA 0.575 52.688 52.037 0.127 0.000 0.763 121 A CB 0.359 19.436 19.000 0.128 0.000 1.001 121 A HN 0.387 nan 8.150 nan 0.000 0.498 122 E N 0.751 120.994 120.200 0.071 0.000 2.465 122 E HA 0.066 4.417 4.350 0.001 0.000 0.209 122 E C 0.210 176.821 176.600 0.017 0.000 0.951 122 E CA 0.614 57.038 56.400 0.041 0.000 0.997 122 E CB 0.204 29.928 29.700 0.040 0.000 1.025 122 E HN 0.898 nan 8.360 nan 0.000 0.500 123 E N -0.288 119.928 120.200 0.026 0.000 2.430 123 E HA 0.489 4.839 4.350 0.001 0.000 0.279 123 E C -1.050 175.584 176.600 0.058 0.000 1.003 123 E CA -0.847 55.556 56.400 0.006 0.000 0.801 123 E CB 1.524 31.218 29.700 -0.009 0.000 1.313 123 E HN -0.040 nan 8.360 nan 0.000 0.459 124 I N 1.257 121.857 120.570 0.051 0.000 2.647 124 I HA 0.510 4.681 4.170 0.001 0.000 0.295 124 I C -1.128 175.176 176.117 0.313 0.000 1.078 124 I CA -0.821 60.568 61.300 0.149 0.000 1.048 124 I CB 1.777 39.834 38.000 0.094 0.000 1.239 124 I HN 0.676 nan 8.210 nan 0.000 0.421 125 Y N 5.253 125.632 120.300 0.132 0.000 2.644 125 Y HA 0.908 5.459 4.550 0.001 0.000 0.338 125 Y C -1.731 174.172 175.900 0.005 0.000 1.119 125 Y CA -1.295 56.866 58.100 0.101 0.000 1.060 125 Y CB 1.450 39.867 38.460 -0.072 0.000 1.294 125 Y HN 0.455 nan 8.280 nan 0.000 0.472 126 L N -1.380 119.758 121.223 -0.141 0.000 2.892 126 L HA 0.859 5.200 4.340 0.001 0.000 0.269 126 L C -1.869 174.926 176.870 -0.125 0.000 1.058 126 L CA -1.180 53.506 54.840 -0.257 0.000 0.923 126 L CB 1.885 43.623 42.059 -0.534 0.000 1.518 126 L HN 0.619 nan 8.230 nan 0.000 0.402 127 E N -0.081 120.058 120.200 -0.101 0.000 2.288 127 E HA 0.845 5.196 4.350 0.001 0.000 0.268 127 E C -1.411 175.210 176.600 0.035 0.000 0.885 127 E CA -0.824 55.510 56.400 -0.111 0.000 0.767 127 E CB 2.831 32.306 29.700 -0.375 0.000 1.220 127 E HN 0.699 nan 8.360 nan 0.000 0.427 128 V N 1.791 121.777 119.914 0.120 0.000 2.932 128 V HA 0.456 4.576 4.120 0.001 0.000 0.307 128 V C -1.110 175.099 176.094 0.191 0.000 1.147 128 V CA -0.852 61.572 62.300 0.207 0.000 0.951 128 V CB 1.902 33.881 31.823 0.260 0.000 1.031 128 V HN 0.637 nan 8.190 nan 0.000 0.426 129 R N 2.797 123.316 120.500 0.032 0.000 2.570 129 R HA 0.134 4.474 4.340 0.001 0.000 0.277 129 R C 1.316 177.533 176.300 -0.138 0.000 1.039 129 R CA 0.582 56.608 56.100 -0.124 0.000 1.065 129 R CB 1.050 31.118 30.300 -0.386 0.000 0.964 129 R HN 0.854 nan 8.270 nan 0.000 0.428 130 V N -0.132 119.635 119.914 -0.246 0.000 2.867 130 V HA -0.198 3.923 4.120 0.001 0.000 0.260 130 V C 1.660 177.552 176.094 -0.338 0.000 1.099 130 V CA 1.936 64.003 62.300 -0.389 0.000 1.122 130 V CB -0.314 31.160 31.823 -0.581 0.000 0.708 130 V HN 0.831 nan 8.190 nan 0.000 0.490 131 S N -0.170 115.356 115.700 -0.290 0.000 2.558 131 S HA 0.103 4.574 4.470 0.001 0.000 0.217 131 S C 1.197 175.612 174.600 -0.308 0.000 0.975 131 S CA 0.372 58.395 58.200 -0.296 0.000 0.912 131 S CB -0.794 62.348 63.200 -0.097 0.000 0.776 131 S HN 0.571 nan 8.310 nan 0.000 0.526 132 N N 1.314 119.854 118.700 -0.266 0.000 3.050 132 N HA 0.173 4.914 4.740 0.001 0.000 0.289 132 N C -0.109 175.314 175.510 -0.145 0.000 1.209 132 N CA -0.395 52.562 53.050 -0.155 0.000 1.154 132 N CB -0.698 37.715 38.487 -0.124 0.000 1.444 132 N HN 0.398 nan 8.380 nan 0.000 0.529 133 Y N 0.978 121.265 120.300 -0.022 0.000 2.224 133 Y HA -0.046 4.504 4.550 0.001 0.000 0.289 133 Y C -0.500 175.357 175.900 -0.072 0.000 1.146 133 Y CA 1.059 59.144 58.100 -0.025 0.000 1.182 133 Y CB -1.061 37.391 38.460 -0.014 0.000 0.983 133 Y HN 0.430 nan 8.280 nan 0.000 0.524 134 P HA -0.170 nan 4.420 nan 0.000 0.217 134 P C 1.354 178.555 177.300 -0.165 0.000 1.150 134 P CA 2.187 65.261 63.100 -0.044 0.000 0.832 134 P CB -0.042 31.628 31.700 -0.051 0.000 0.787 135 A N -0.911 121.764 122.820 -0.243 0.000 1.898 135 A HA -0.089 4.232 4.320 0.001 0.000 0.214 135 A C 2.167 179.322 177.584 -0.715 0.000 1.183 135 A CA 0.998 52.700 52.037 -0.558 0.000 0.622 135 A CB -1.476 17.259 19.000 -0.441 0.000 0.824 135 A HN 0.064 nan 8.150 nan 0.000 0.444 136 I N 0.164 120.563 120.570 -0.286 0.000 2.151 136 I HA -0.340 3.831 4.170 0.001 0.000 0.243 136 I C 2.984 179.046 176.117 -0.091 0.000 1.080 136 I CA 1.236 62.475 61.300 -0.102 0.000 1.339 136 I CB -0.374 37.613 38.000 -0.021 0.000 1.039 136 I HN 0.357 nan 8.210 nan 0.000 0.409 137 A N 0.821 123.594 122.820 -0.078 0.000 1.883 137 A HA -0.246 4.074 4.320 0.001 0.000 0.217 137 A C 2.287 179.826 177.584 -0.075 0.000 1.186 137 A CA 1.954 53.966 52.037 -0.041 0.000 0.624 137 A CB -0.963 18.027 19.000 -0.017 0.000 0.822 137 A HN 0.428 nan 8.150 nan 0.000 0.444 138 L N -1.204 119.905 121.223 -0.191 0.000 1.990 138 L HA -0.225 4.116 4.340 0.001 0.000 0.213 138 L C 2.354 179.200 176.870 -0.040 0.000 1.072 138 L CA 2.318 57.049 54.840 -0.181 0.000 0.755 138 L CB -0.930 40.929 42.059 -0.332 0.000 0.889 138 L HN 0.457 nan 8.230 nan 0.000 0.432 139 Y N 0.421 120.706 120.300 -0.025 0.000 2.181 139 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 139 Y C 2.638 178.651 175.900 0.188 0.000 1.146 139 Y CA 1.363 59.461 58.100 -0.005 0.000 1.164 139 Y CB -1.020 37.286 38.460 -0.256 0.000 0.982 139 Y HN 0.391 nan 8.280 nan 0.000 0.515 140 E N 0.173 120.513 120.200 0.234 0.000 2.150 140 E HA -0.211 4.140 4.350 0.001 0.000 0.193 140 E C 2.107 178.788 176.600 0.135 0.000 0.985 140 E CA 1.018 57.520 56.400 0.170 0.000 0.814 140 E CB -0.119 29.633 29.700 0.087 0.000 0.752 140 E HN 0.343 nan 8.360 nan 0.000 0.466 141 K N 0.762 121.229 120.400 0.112 0.000 2.103 141 K HA -0.117 4.203 4.320 0.001 0.000 0.207 141 K C 1.350 178.019 176.600 0.114 0.000 1.048 141 K CA 0.949 57.288 56.287 0.088 0.000 0.930 141 K CB 0.061 32.598 32.500 0.062 0.000 0.716 141 K HN 0.075 nan 8.250 nan 0.000 0.444 142 L N 0.741 122.081 121.223 0.196 0.000 2.688 142 L HA 0.126 4.467 4.340 0.001 0.000 0.234 142 L C 0.174 177.129 176.870 0.142 0.000 1.192 142 L CA -0.186 54.778 54.840 0.207 0.000 0.984 142 L CB -0.307 41.946 42.059 0.323 0.000 1.232 142 L HN 0.342 nan 8.230 nan 0.000 0.465 143 N N -0.679 118.089 118.700 0.113 0.000 2.878 143 N HA -0.248 4.492 4.740 0.001 0.000 0.247 143 N C -0.139 175.339 175.510 -0.054 0.000 1.021 143 N CA 0.453 53.509 53.050 0.009 0.000 0.873 143 N CB -1.467 36.985 38.487 -0.059 0.000 1.128 143 N HN 0.179 nan 8.380 nan 0.000 0.571 144 F N 1.118 121.091 119.950 0.039 0.000 2.518 144 F HA 0.275 4.803 4.527 0.002 0.000 0.359 144 F C 1.220 177.029 175.800 0.015 0.000 1.118 144 F CA 0.352 58.367 58.000 0.025 0.000 1.287 144 F CB 0.601 39.623 39.000 0.037 0.000 1.132 144 F HN -0.189 nan 8.300 nan 0.000 0.587 145 K N 2.551 123.049 120.400 0.164 0.000 2.318 145 K HA 0.331 4.651 4.320 0.001 0.000 0.249 145 K C -0.843 175.793 176.600 0.061 0.000 0.942 145 K CA -1.108 55.223 56.287 0.074 0.000 0.808 145 K CB 1.859 34.372 32.500 0.022 0.000 1.189 145 K HN 0.478 nan 8.250 nan 0.000 0.428 146 K N 1.278 121.668 120.400 -0.016 0.000 2.412 146 K HA 0.064 4.385 4.320 0.001 0.000 0.284 146 K C 0.927 177.526 176.600 -0.003 0.000 1.046 146 K CA -0.188 56.069 56.287 -0.050 0.000 0.999 146 K CB 0.526 32.883 32.500 -0.240 0.000 0.941 146 K HN 0.227 nan 8.250 nan 0.000 0.474 147 V N 3.497 123.429 119.914 0.031 0.000 2.492 147 V HA -0.086 4.035 4.120 0.001 0.000 0.241 147 V C 0.366 176.476 176.094 0.026 0.000 1.041 147 V CA 1.210 63.520 62.300 0.017 0.000 1.057 147 V CB -0.274 31.551 31.823 0.004 0.000 0.711 147 V HN 0.912 nan 8.190 nan 0.000 0.468 148 K N -1.891 118.545 120.400 0.060 0.000 2.658 148 K HA 0.506 4.826 4.320 0.001 0.000 0.293 148 K C -1.837 174.835 176.600 0.119 0.000 1.026 148 K CA -0.791 55.538 56.287 0.069 0.000 0.871 148 K CB 1.976 34.487 32.500 0.018 0.000 1.524 148 K HN -0.233 nan 8.250 nan 0.000 0.400 149 V N 2.283 122.255 119.914 0.096 0.000 2.407 149 V HA 0.284 4.405 4.120 0.001 0.000 0.278 149 V C -0.269 175.820 176.094 -0.008 0.000 1.037 149 V CA -0.736 61.588 62.300 0.040 0.000 0.900 149 V CB 0.926 32.761 31.823 0.019 0.000 0.983 149 V HN 0.508 nan 8.190 nan 0.000 0.459 150 L N 6.298 127.494 121.223 -0.044 0.000 2.282 150 L HA 0.397 4.738 4.340 0.001 0.000 0.287 150 L C 0.499 177.374 176.870 0.007 0.000 1.075 150 L CA -0.479 54.347 54.840 -0.023 0.000 0.839 150 L CB 0.331 42.341 42.059 -0.081 0.000 1.219 150 L HN 0.494 nan 8.230 nan 0.000 0.434 151 K N 2.532 122.940 120.400 0.013 0.000 2.368 151 K HA 0.160 4.481 4.320 0.001 0.000 0.282 151 K C 1.087 177.705 176.600 0.031 0.000 1.035 151 K CA 0.393 56.686 56.287 0.011 0.000 0.973 151 K CB 1.133 33.636 32.500 0.004 0.000 0.957 151 K HN 0.843 nan 8.250 nan 0.000 0.474 152 G N 2.856 111.677 108.800 0.035 0.000 2.258 152 G HA2 -0.345 3.615 3.960 0.001 0.000 0.274 152 G HA3 -0.345 3.615 3.960 0.001 0.000 0.274 152 G C 0.640 175.553 174.900 0.022 0.000 1.021 152 G CA 0.874 45.994 45.100 0.034 0.000 0.798 152 G HN 0.814 nan 8.290 nan 0.000 0.507 153 Y N -0.124 120.104 120.300 -0.121 0.000 2.165 153 Y HA 0.085 4.636 4.550 0.001 0.000 0.286 153 Y C 1.559 177.249 175.900 -0.351 0.000 1.155 153 Y CA 1.547 59.484 58.100 -0.272 0.000 1.164 153 Y CB -0.084 38.123 38.460 -0.422 0.000 0.978 153 Y HN 0.393 nan 8.280 nan 0.000 0.513 154 Y N 0.075 120.390 120.300 0.025 0.000 2.300 154 Y HA 0.451 5.001 4.550 0.001 0.000 0.328 154 Y C 0.712 176.551 175.900 -0.102 0.000 1.270 154 Y CA -1.017 57.045 58.100 -0.064 0.000 1.352 154 Y CB 0.211 38.683 38.460 0.020 0.000 1.286 154 Y HN 0.080 nan 8.280 nan 0.000 0.536 155 A N 1.652 124.495 122.820 0.039 0.000 2.498 155 A HA 0.269 4.590 4.320 0.001 0.000 0.239 155 A C 0.429 178.028 177.584 0.024 0.000 1.068 155 A CA 0.474 52.508 52.037 -0.005 0.000 0.766 155 A CB -0.340 18.641 19.000 -0.031 0.000 1.003 155 A HN 0.978 nan 8.150 nan 0.000 0.497 156 D N -0.134 120.269 120.400 0.004 0.000 2.136 156 D HA -0.186 4.454 4.640 0.001 0.000 0.181 156 D C 0.927 177.235 176.300 0.015 0.000 1.459 156 D CA 3.141 57.145 54.000 0.007 0.000 1.512 156 D CB -1.457 39.346 40.800 0.005 0.000 1.370 156 D HN 2.000 nan 8.370 nan 0.000 0.544 157 G N 0.615 109.436 108.800 0.034 0.000 2.227 157 G HA2 -0.205 3.756 3.960 0.001 0.000 0.168 157 G HA3 -0.205 3.756 3.960 0.001 0.000 0.168 157 G C -0.110 174.828 174.900 0.063 0.000 1.006 157 G CA 0.367 45.488 45.100 0.035 0.000 0.684 157 G HN 0.523 nan 8.290 nan 0.000 0.489 158 E N 1.427 121.690 120.200 0.106 0.000 2.376 158 E HA 0.315 4.665 4.350 0.001 0.000 0.266 158 E C -0.226 176.495 176.600 0.201 0.000 1.009 158 E CA -0.435 56.035 56.400 0.118 0.000 0.902 158 E CB 0.339 30.081 29.700 0.070 0.000 0.972 158 E HN 0.221 nan 8.360 nan 0.000 0.439 159 D N 2.162 122.608 120.400 0.076 0.000 2.400 159 D HA 0.207 4.847 4.640 0.001 0.000 0.238 159 D C -0.571 175.765 176.300 0.060 0.000 1.157 159 D CA 0.317 54.332 54.000 0.024 0.000 0.889 159 D CB 1.149 41.885 40.800 -0.107 0.000 1.199 159 D HN 0.485 nan 8.370 nan 0.000 0.436 160 A N 1.452 124.267 122.820 -0.008 0.000 2.356 160 A HA 0.527 4.848 4.320 0.001 0.000 0.323 160 A C -1.253 176.198 177.584 -0.222 0.000 1.119 160 A CA -0.665 51.340 52.037 -0.053 0.000 0.790 160 A CB 0.662 19.517 19.000 -0.243 0.000 1.273 160 A HN 0.410 nan 8.150 nan 0.000 0.452 161 Y N 0.695 120.990 120.300 -0.009 0.000 2.327 161 Y HA 0.412 4.963 4.550 0.001 0.000 0.336 161 Y C 0.228 176.089 175.900 -0.066 0.000 1.035 161 Y CA -0.509 57.573 58.100 -0.029 0.000 1.165 161 Y CB 1.194 39.652 38.460 -0.004 0.000 1.181 161 Y HN 0.553 nan 8.280 nan 0.000 0.494 162 L N 5.493 126.772 121.223 0.093 0.000 2.315 162 L HA 0.371 4.712 4.340 0.001 0.000 0.283 162 L C -0.747 176.178 176.870 0.092 0.000 1.089 162 L CA 0.123 54.987 54.840 0.039 0.000 0.833 162 L CB -0.172 41.886 42.059 -0.003 0.000 1.170 162 L HN 0.578 nan 8.230 nan 0.000 0.442 163 M N 5.231 124.886 119.600 0.093 0.000 2.383 163 M HA 0.762 5.243 4.480 0.001 0.000 0.325 163 M C -0.484 175.988 176.300 0.287 0.000 1.092 163 M CA -0.513 54.874 55.300 0.144 0.000 0.961 163 M CB 2.016 34.671 32.600 0.092 0.000 1.672 163 M HN 0.696 nan 8.290 nan 0.000 0.438 164 A N 2.591 125.585 122.820 0.290 0.000 2.539 164 A HA 0.891 5.212 4.320 0.001 0.000 0.296 164 A C -1.416 176.167 177.584 -0.001 0.000 1.073 164 A CA -0.791 51.387 52.037 0.235 0.000 0.700 164 A CB 2.146 21.207 19.000 0.102 0.000 1.296 164 A HN 0.889 nan 8.150 nan 0.000 0.405 165 R N 1.899 122.257 120.500 -0.235 0.000 2.532 165 R HA 0.567 4.907 4.340 0.001 0.000 0.297 165 R C -2.869 173.289 176.300 -0.237 0.000 0.984 165 R CA -1.734 54.097 56.100 -0.447 0.000 0.884 165 R CB 2.312 31.933 30.300 -1.132 0.000 1.182 165 R HN 0.606 nan 8.270 nan 0.000 0.442 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 166 P CB 0.000 31.656 31.700 -0.073 0.000 0.726