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 3m9s_1_G DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.018 0.000 1.272 26 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 26 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 27 P HA 0.110 nan 4.420 nan 0.000 0.253 27 P C 0.678 178.043 177.300 0.108 0.000 1.281 27 P CA 0.952 64.121 63.100 0.116 0.000 0.792 27 P CB 0.519 32.263 31.700 0.072 0.000 1.193 28 D N -0.618 119.882 120.400 0.166 0.000 2.490 28 D HA 0.116 4.756 4.640 0.000 0.000 0.244 28 D C 0.767 177.161 176.300 0.156 0.000 0.979 28 D CA 0.423 54.512 54.000 0.148 0.000 0.924 28 D CB 0.184 41.068 40.800 0.140 0.000 1.075 28 D HN 0.009 nan 8.370 nan 0.000 0.488 29 A N 2.533 125.498 122.820 0.242 0.000 2.276 29 A HA 0.497 4.817 4.320 0.000 0.000 0.316 29 A C -2.398 175.174 177.584 -0.020 0.000 1.229 29 A CA -1.200 50.851 52.037 0.024 0.000 0.851 29 A CB 0.640 19.499 19.000 -0.234 0.000 1.165 29 A HN -0.102 nan 8.150 nan 0.000 0.513 30 P HA 0.071 nan 4.420 nan 0.000 0.264 30 P C -0.178 177.107 177.300 -0.026 0.000 1.193 30 P CA 0.164 63.264 63.100 0.000 0.000 0.763 30 P CB 0.629 32.320 31.700 -0.014 0.000 0.810 31 V N 3.589 123.517 119.914 0.025 0.000 2.521 31 V HA 0.192 4.312 4.120 0.000 0.000 0.286 31 V C 0.962 177.031 176.094 -0.041 0.000 1.034 31 V CA -0.083 62.194 62.300 -0.039 0.000 1.045 31 V CB 0.514 32.300 31.823 -0.062 0.000 0.974 31 V HN 0.703 nan 8.190 nan 0.000 0.480 32 A N 7.399 130.157 122.820 -0.103 0.000 2.354 32 A HA 0.679 4.999 4.320 0.000 0.000 0.281 32 A C -0.584 176.886 177.584 -0.189 0.000 1.174 32 A CA -0.366 51.599 52.037 -0.119 0.000 0.828 32 A CB -0.122 18.806 19.000 -0.120 0.000 1.099 32 A HN 0.701 nan 8.150 nan 0.000 0.516 33 L N 1.763 122.845 121.223 -0.235 0.000 2.322 33 L HA 0.588 4.928 4.340 0.000 0.000 0.269 33 L C 0.238 176.951 176.870 -0.261 0.000 1.012 33 L CA -1.198 53.452 54.840 -0.317 0.000 0.815 33 L CB 0.331 42.089 42.059 -0.502 0.000 1.295 33 L HN 0.393 nan 8.230 nan 0.000 0.438 34 K N 1.770 122.064 120.400 -0.178 0.000 2.319 34 K HA 0.200 4.520 4.320 0.000 0.000 0.265 34 K C -1.716 174.826 176.600 -0.097 0.000 1.000 34 K CA -1.688 54.520 56.287 -0.132 0.000 0.943 34 K CB 0.376 32.842 32.500 -0.057 0.000 0.950 34 K HN 0.413 nan 8.250 nan 0.000 0.485 35 P HA -0.068 nan 4.420 nan 0.000 0.225 35 P C 0.845 178.294 177.300 0.249 0.000 1.148 35 P CA 1.083 64.154 63.100 -0.048 0.000 0.779 35 P CB 0.338 31.824 31.700 -0.356 0.000 0.780 36 R N -1.723 118.887 120.500 0.183 0.000 2.276 36 R HA 0.140 4.480 4.340 0.000 0.000 0.196 36 R C 0.883 177.364 176.300 0.302 0.000 0.961 36 R CA -0.352 55.871 56.100 0.206 0.000 1.024 36 R CB -0.821 29.563 30.300 0.140 0.000 0.940 36 R HN 0.007 nan 8.270 nan 0.000 0.480 37 F N 1.393 121.451 119.950 0.181 0.000 2.641 37 F HA -0.185 4.342 4.527 0.000 0.000 0.350 37 F C 0.054 176.032 175.800 0.298 0.000 1.120 37 F CA 0.728 58.828 58.000 0.166 0.000 1.348 37 F CB 0.359 39.423 39.000 0.108 0.000 1.005 37 F HN 0.176 nan 8.300 nan 0.000 0.621 38 H N 4.438 122.766 119.070 -1.237 0.000 2.690 38 H HA 0.398 4.954 4.556 0.000 0.000 0.280 38 H C 0.562 175.138 175.328 -1.253 0.000 1.138 38 H CA -0.433 55.044 56.048 -0.951 0.000 1.241 38 H CB 0.205 29.660 29.762 -0.513 0.000 1.394 38 H HN 0.786 nan 8.280 nan 0.000 0.489 39 G N 1.628 110.068 108.800 -0.601 0.000 2.971 39 G HA2 0.171 4.131 3.960 0.000 0.000 0.235 39 G HA3 0.171 4.131 3.960 0.000 0.000 0.235 39 G C -0.398 174.502 174.900 -0.000 0.000 1.351 39 G CA -1.023 43.956 45.100 -0.201 0.000 1.039 39 G HN 0.525 nan 8.290 nan 0.000 0.563 40 R N 0.387 120.951 120.500 0.107 0.000 2.480 40 R HA -0.002 4.338 4.340 0.000 0.000 0.303 40 R C -0.373 175.932 176.300 0.008 0.000 0.985 40 R CA -0.244 55.938 56.100 0.137 0.000 1.051 40 R CB -0.384 29.988 30.300 0.120 0.000 0.935 40 R HN 0.606 nan 8.270 nan 0.000 0.410 41 H N 1.405 120.416 119.070 -0.098 0.000 3.092 41 H HA 0.013 4.569 4.556 0.000 0.000 0.332 41 H C 0.191 175.467 175.328 -0.087 0.000 1.029 41 H CA 0.612 56.586 56.048 -0.125 0.000 1.376 41 H CB 0.446 30.147 29.762 -0.102 0.000 1.329 41 H HN 0.459 nan 8.280 nan 0.000 0.598 42 V N 3.057 122.949 119.914 -0.038 0.000 2.709 42 V HA 0.488 4.608 4.120 0.000 0.000 0.308 42 V C -0.712 175.369 176.094 -0.022 0.000 1.062 42 V CA -1.093 61.197 62.300 -0.016 0.000 0.901 42 V CB 1.638 33.402 31.823 -0.098 0.000 1.003 42 V HN 0.606 nan 8.190 nan 0.000 0.425 43 L N 5.252 126.480 121.223 0.007 0.000 2.312 43 L HA 0.683 5.023 4.340 0.000 0.000 0.281 43 L C 0.832 177.677 176.870 -0.041 0.000 1.070 43 L CA -0.101 54.707 54.840 -0.054 0.000 0.805 43 L CB 1.721 43.731 42.059 -0.082 0.000 1.174 43 L HN 0.984 nan 8.230 nan 0.000 0.434 44 T N 0.162 114.667 114.554 -0.082 0.000 2.948 44 T HA 0.697 5.047 4.350 0.000 0.000 0.285 44 T C -0.139 174.487 174.700 -0.122 0.000 1.019 44 T CA -1.037 61.018 62.100 -0.075 0.000 1.013 44 T CB 1.804 70.621 68.868 -0.086 0.000 1.117 44 T HN 0.528 nan 8.240 nan 0.000 0.533 45 R N -0.046 120.390 120.500 -0.107 0.000 2.873 45 R HA 0.511 4.851 4.340 0.000 0.000 0.264 45 R C 0.055 176.253 176.300 -0.170 0.000 1.026 45 R CA -1.078 54.943 56.100 -0.131 0.000 1.002 45 R CB 1.003 31.284 30.300 -0.032 0.000 1.174 45 R HN 0.670 nan 8.270 nan 0.000 0.488 46 H N 0.417 119.488 119.070 0.001 0.000 2.408 46 H HA 0.100 4.656 4.556 -0.000 0.000 0.345 46 H C -1.529 173.803 175.328 0.006 0.000 1.547 46 H CA -1.693 54.357 56.048 0.003 0.000 1.447 46 H CB 0.291 30.053 29.762 -0.001 0.000 1.686 46 H HN 0.362 nan 8.280 nan 0.000 0.625 47 P HA -0.101 nan 4.420 nan 0.000 0.214 47 P C 0.852 178.192 177.300 0.067 0.000 1.162 47 P CA 1.266 64.415 63.100 0.081 0.000 0.879 47 P CB 0.142 31.878 31.700 0.060 0.000 0.786 48 N N -0.911 117.829 118.700 0.067 0.000 2.242 48 N HA -0.163 4.577 4.740 0.000 0.000 0.193 48 N C 1.457 176.994 175.510 0.046 0.000 1.000 48 N CA 2.081 55.156 53.050 0.042 0.000 0.885 48 N CB -0.946 37.554 38.487 0.022 0.000 0.988 48 N HN 0.328 nan 8.380 nan 0.000 0.444 49 G N -2.544 106.297 108.800 0.069 0.000 2.213 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 49 G C -0.165 174.762 174.900 0.045 0.000 0.992 49 G CA -0.211 44.916 45.100 0.045 0.000 0.632 49 G HN 0.147 nan 8.290 nan 0.000 0.511 50 L N 1.820 123.092 121.223 0.083 0.000 2.483 50 L HA 0.285 4.625 4.340 0.000 0.000 0.276 50 L C 1.073 177.986 176.870 0.071 0.000 1.213 50 L CA 0.362 55.255 54.840 0.087 0.000 0.843 50 L CB 0.030 42.178 42.059 0.148 0.000 1.107 50 L HN 0.383 nan 8.230 nan 0.000 0.487 51 E N 2.740 122.950 120.200 0.017 0.000 2.373 51 E HA 0.014 4.364 4.350 0.000 0.000 0.267 51 E C 0.546 177.108 176.600 -0.064 0.000 1.032 51 E CA -0.277 56.102 56.400 -0.036 0.000 0.889 51 E CB 0.913 30.597 29.700 -0.028 0.000 0.984 51 E HN 0.381 nan 8.360 nan 0.000 0.425 52 K N 0.761 121.039 120.400 -0.204 0.000 2.217 52 K HA -0.056 4.264 4.320 0.000 0.000 0.202 52 K C 0.909 177.459 176.600 -0.084 0.000 1.051 52 K CA 0.238 56.367 56.287 -0.264 0.000 0.952 52 K CB 0.012 32.287 32.500 -0.375 0.000 0.736 52 K HN 0.456 nan 8.250 nan 0.000 0.453 53 C N 2.102 121.347 119.300 -0.092 0.000 2.648 53 C HA 0.131 4.591 4.460 0.000 0.000 0.419 53 C C 1.355 176.345 174.990 -0.000 0.000 1.352 53 C CA -0.562 58.406 59.018 -0.083 0.000 1.816 53 C CB -0.785 26.851 27.740 -0.173 0.000 2.598 53 C HN 0.475 nan 8.230 nan 0.000 0.598 54 I N 3.723 124.294 120.570 0.002 0.000 3.654 54 I HA 0.373 4.543 4.170 0.000 0.000 0.337 54 I C 1.238 177.360 176.117 0.009 0.000 1.568 54 I CA 0.158 61.478 61.300 0.034 0.000 1.115 54 I CB -0.626 37.394 38.000 0.033 0.000 1.300 54 I HN 0.833 nan 8.210 nan 0.000 0.471 55 G N 2.534 111.330 108.800 -0.008 0.000 2.467 55 G HA2 -0.379 3.581 3.960 0.000 0.000 0.302 55 G HA3 -0.379 3.581 3.960 0.000 0.000 0.302 55 G C 0.991 175.883 174.900 -0.014 0.000 0.930 55 G CA 0.731 45.822 45.100 -0.013 0.000 1.008 55 G HN 0.948 nan 8.290 nan 0.000 0.512 56 C N -2.258 117.038 119.300 -0.006 0.000 2.448 56 C HA 0.481 4.941 4.460 0.000 0.000 0.280 56 C C 2.078 177.066 174.990 -0.003 0.000 1.398 56 C CA 0.829 59.843 59.018 -0.007 0.000 1.774 56 C CB -0.540 27.198 27.740 -0.004 0.000 1.888 56 C HN 1.922 nan 8.230 nan 0.000 0.519 57 S N -0.732 114.981 115.700 0.021 0.000 3.698 57 S HA -0.148 4.322 4.470 0.000 0.000 0.338 57 S C 0.419 175.029 174.600 0.017 0.000 1.089 57 S CA 0.619 58.835 58.200 0.027 0.000 0.991 57 S CB -1.618 61.567 63.200 -0.025 0.000 0.909 57 S HN 0.731 nan 8.310 nan 0.000 0.485 58 L N 1.016 122.253 121.223 0.023 0.000 2.249 58 L HA 0.154 4.494 4.340 0.000 0.000 0.207 58 L C 2.676 179.560 176.870 0.023 0.000 1.090 58 L CA 2.027 56.876 54.840 0.015 0.000 0.802 58 L CB -1.229 40.835 42.059 0.008 0.000 0.947 58 L HN 0.916 nan 8.230 nan 0.000 0.453 59 C N -1.959 117.368 119.300 0.045 0.000 2.446 59 C HA 0.020 4.480 4.460 0.000 0.000 0.277 59 C C 2.812 177.825 174.990 0.038 0.000 1.275 59 C CA 0.304 59.353 59.018 0.052 0.000 1.727 59 C CB -1.679 26.126 27.740 0.109 0.000 2.010 59 C HN 0.461 nan 8.230 nan 0.000 0.486 60 A N 1.340 124.184 122.820 0.041 0.000 1.969 60 A HA 0.294 4.614 4.320 0.000 0.000 0.218 60 A C 2.485 180.085 177.584 0.027 0.000 1.169 60 A CA 1.917 53.960 52.037 0.010 0.000 0.635 60 A CB -1.024 17.964 19.000 -0.019 0.000 0.810 60 A HN 0.872 nan 8.150 nan 0.000 0.445 61 A N -0.530 122.305 122.820 0.024 0.000 2.014 61 A HA 0.315 4.635 4.320 0.000 0.000 0.218 61 A C 2.212 179.820 177.584 0.041 0.000 1.163 61 A CA 1.584 53.642 52.037 0.034 0.000 0.652 61 A CB -0.540 18.469 19.000 0.016 0.000 0.808 61 A HN 0.974 nan 8.150 nan 0.000 0.449 62 A N -1.646 121.186 122.820 0.019 0.000 2.195 62 A HA 0.188 4.508 4.320 0.000 0.000 0.210 62 A C 1.149 178.719 177.584 -0.023 0.000 1.165 62 A CA 0.439 52.477 52.037 0.003 0.000 0.806 62 A CB -0.962 18.035 19.000 -0.004 0.000 0.847 62 A HN 0.608 nan 8.150 nan 0.000 0.482 63 C N 2.030 121.312 119.300 -0.029 0.000 2.657 63 C HA 0.359 4.819 4.460 0.000 0.000 0.404 63 C C -0.922 173.944 174.990 -0.207 0.000 1.369 63 C CA -1.184 57.782 59.018 -0.086 0.000 1.665 63 C CB 0.062 27.761 27.740 -0.068 0.000 2.453 63 C HN 0.426 nan 8.230 nan 0.000 0.599 64 P HA 0.097 nan 4.420 nan 0.000 0.233 64 P C 0.553 177.526 177.300 -0.545 0.000 1.167 64 P CA 1.031 63.940 63.100 -0.317 0.000 0.770 64 P CB 0.147 31.744 31.700 -0.171 0.000 0.837 65 A N -1.897 120.646 122.820 -0.462 0.000 2.538 65 A HA 0.240 4.560 4.320 0.000 0.000 0.269 65 A C -0.372 177.044 177.584 -0.281 0.000 1.231 65 A CA -0.489 51.330 52.037 -0.364 0.000 0.948 65 A CB -0.782 18.121 19.000 -0.160 0.000 1.110 65 A HN -0.044 nan 8.150 nan 0.000 0.529 66 Y N -1.932 118.359 120.300 -0.014 0.000 2.981 66 Y HA -0.278 4.272 4.550 0.000 0.000 0.204 66 Y C 1.210 177.101 175.900 -0.016 0.000 1.265 66 Y CA 0.254 58.347 58.100 -0.011 0.000 0.941 66 Y CB -2.221 36.241 38.460 0.005 0.000 1.254 66 Y HN 0.481 nan 8.280 nan 0.000 0.469 67 A N -0.235 122.603 122.820 0.031 0.000 2.538 67 A HA 0.593 4.913 4.320 0.000 0.000 0.269 67 A C 0.377 177.912 177.584 -0.082 0.000 1.231 67 A CA -0.128 51.893 52.037 -0.026 0.000 0.948 67 A CB 0.362 19.306 19.000 -0.093 0.000 1.110 67 A HN 0.388 nan 8.150 nan 0.000 0.529 68 I N -0.530 120.004 120.570 -0.059 0.000 2.466 68 I HA 0.356 4.526 4.170 0.000 0.000 0.289 68 I C -1.190 174.893 176.117 -0.057 0.000 1.026 68 I CA -0.815 60.397 61.300 -0.147 0.000 1.078 68 I CB 1.726 39.611 38.000 -0.191 0.000 1.249 68 I HN 0.216 nan 8.210 nan 0.000 0.429 69 Y N 6.299 126.468 120.300 -0.218 0.000 2.341 69 Y HA 0.658 5.208 4.550 -0.000 0.000 0.338 69 Y C -0.936 174.878 175.900 -0.144 0.000 0.965 69 Y CA -0.606 57.412 58.100 -0.136 0.000 1.108 69 Y CB 1.580 39.981 38.460 -0.098 0.000 1.180 69 Y HN 0.257 nan 8.280 nan 0.000 0.458 70 V N 5.576 125.298 119.914 -0.320 0.000 2.531 70 V HA 0.396 4.516 4.120 0.000 0.000 0.301 70 V C -0.899 175.094 176.094 -0.168 0.000 1.034 70 V CA -1.044 61.186 62.300 -0.115 0.000 0.865 70 V CB 1.713 33.537 31.823 0.002 0.000 0.995 70 V HN 0.708 nan 8.190 nan 0.000 0.424 71 E N 6.492 126.682 120.200 -0.016 0.000 2.155 71 E HA 0.411 4.761 4.350 0.000 0.000 0.264 71 E C -2.589 173.977 176.600 -0.056 0.000 0.886 71 E CA -1.664 54.721 56.400 -0.025 0.000 0.752 71 E CB 2.951 32.685 29.700 0.056 0.000 1.133 71 E HN 0.480 nan 8.360 nan 0.000 0.414 72 P HA 0.435 nan 4.420 nan 0.000 0.282 72 P C -1.137 176.000 177.300 -0.272 0.000 1.287 72 P CA -0.425 62.570 63.100 -0.175 0.000 0.792 72 P CB 1.242 32.867 31.700 -0.125 0.000 1.163 73 A N -0.621 121.935 122.820 -0.441 0.000 2.605 73 A HA 0.407 4.727 4.320 0.000 0.000 0.294 73 A C -1.208 176.130 177.584 -0.410 0.000 1.062 73 A CA -0.593 51.123 52.037 -0.535 0.000 0.682 73 A CB 0.837 19.236 19.000 -1.001 0.000 1.278 73 A HN 0.536 nan 8.150 nan 0.000 0.410 74 E N 1.922 122.056 120.200 -0.109 0.000 2.130 74 E HA 0.257 4.607 4.350 0.000 0.000 0.284 74 E C -0.159 176.593 176.600 0.254 0.000 1.018 74 E CA -0.659 55.772 56.400 0.051 0.000 0.817 74 E CB 0.420 30.143 29.700 0.038 0.000 1.078 74 E HN 0.616 nan 8.360 nan 0.000 0.396 75 N N 3.143 122.050 118.700 0.344 0.000 2.236 75 N HA -0.134 4.606 4.740 0.000 0.000 0.238 75 N C -0.678 174.915 175.510 0.138 0.000 1.244 75 N CA 0.716 53.935 53.050 0.282 0.000 0.848 75 N CB 0.456 39.042 38.487 0.165 0.000 1.094 75 N HN 0.570 nan 8.380 nan 0.000 0.448 76 D N 1.609 122.045 120.400 0.061 0.000 2.373 76 D HA 0.291 4.931 4.640 0.000 0.000 0.227 76 D C -1.821 174.486 176.300 0.011 0.000 1.091 76 D CA -2.155 51.864 54.000 0.033 0.000 0.840 76 D CB 1.143 41.950 40.800 0.011 0.000 1.060 76 D HN 0.142 nan 8.370 nan 0.000 0.502 77 P HA -0.197 nan 4.420 nan 0.000 0.218 77 P C 0.955 178.255 177.300 0.000 0.000 1.152 77 P CA 1.209 64.314 63.100 0.010 0.000 0.857 77 P CB 0.474 32.181 31.700 0.012 0.000 0.787 78 E N -1.294 118.906 120.200 -0.001 0.000 2.046 78 E HA -0.079 4.271 4.350 0.000 0.000 0.190 78 E C 0.696 177.288 176.600 -0.014 0.000 0.982 78 E CA 0.878 57.275 56.400 -0.005 0.000 0.800 78 E CB -0.378 29.321 29.700 -0.002 0.000 0.756 78 E HN 0.018 nan 8.360 nan 0.000 0.449 79 N N 0.619 119.307 118.700 -0.021 0.000 2.804 79 N HA 0.193 4.933 4.740 0.000 0.000 0.251 79 N C -2.804 172.664 175.510 -0.070 0.000 1.250 79 N CA -2.061 50.965 53.050 -0.039 0.000 0.820 79 N CB 1.091 39.556 38.487 -0.038 0.000 1.156 79 N HN -0.069 nan 8.380 nan 0.000 0.512 80 P HA 0.077 nan 4.420 nan 0.000 0.274 80 P C 0.164 177.374 177.300 -0.151 0.000 1.231 80 P CA -0.308 62.740 63.100 -0.087 0.000 0.790 80 P CB 2.169 33.844 31.700 -0.041 0.000 0.951 81 V N 0.930 120.703 119.914 -0.234 0.000 2.908 81 V HA 0.006 4.126 4.120 0.000 0.000 0.240 81 V C 1.494 177.535 176.094 -0.088 0.000 1.117 81 V CA 1.725 63.858 62.300 -0.278 0.000 1.133 81 V CB 0.063 31.456 31.823 -0.717 0.000 0.857 81 V HN 0.781 nan 8.190 nan 0.000 0.478 82 S N -0.659 115.034 115.700 -0.011 0.000 2.998 82 S HA 0.760 5.230 4.470 0.000 0.000 0.307 82 S C 0.836 175.471 174.600 0.059 0.000 1.063 82 S CA 0.188 58.426 58.200 0.063 0.000 0.895 82 S CB 1.435 64.698 63.200 0.105 0.000 1.362 82 S HN 0.220 nan 8.310 nan 0.000 0.657 83 A N 0.344 123.207 122.820 0.072 0.000 1.942 83 A HA 0.597 4.917 4.320 0.000 0.000 0.209 83 A C 1.505 179.109 177.584 0.034 0.000 1.214 83 A CA 0.821 52.879 52.037 0.035 0.000 0.686 83 A CB -1.478 17.527 19.000 0.009 0.000 0.871 83 A HN 0.994 nan 8.150 nan 0.000 0.460 84 G N 0.171 108.999 108.800 0.048 0.000 2.522 84 G HA2 0.245 4.205 3.960 0.000 0.000 0.223 84 G HA3 0.245 4.205 3.960 0.000 0.000 0.223 84 G C 0.371 175.301 174.900 0.051 0.000 1.565 84 G CA 0.462 45.587 45.100 0.041 0.000 1.053 84 G HN 0.525 nan 8.290 nan 0.000 0.547 85 E N -1.238 118.991 120.200 0.048 0.000 2.558 85 E HA 0.304 4.654 4.350 0.000 0.000 0.205 85 E C 0.564 177.204 176.600 0.067 0.000 1.006 85 E CA -0.310 56.124 56.400 0.056 0.000 0.961 85 E CB 0.607 30.328 29.700 0.034 0.000 1.044 85 E HN 0.278 nan 8.360 nan 0.000 0.465 86 R N 1.197 121.743 120.500 0.077 0.000 2.515 86 R HA 0.323 4.663 4.340 0.000 0.000 0.291 86 R C -1.739 174.623 176.300 0.103 0.000 1.046 86 R CA -0.702 55.423 56.100 0.042 0.000 0.914 86 R CB 1.042 31.342 30.300 -0.000 0.000 1.191 86 R HN 0.169 nan 8.270 nan 0.000 0.435 87 Y N 1.018 121.322 120.300 0.006 0.000 2.665 87 Y HA 0.826 5.376 4.550 -0.000 0.000 0.336 87 Y C -1.317 174.589 175.900 0.010 0.000 1.085 87 Y CA -1.338 56.764 58.100 0.003 0.000 1.096 87 Y CB 1.423 39.887 38.460 0.006 0.000 1.301 87 Y HN 0.524 nan 8.280 nan 0.000 0.493 88 A N 2.692 125.575 122.820 0.105 0.000 2.366 88 A HA 0.310 4.630 4.320 0.000 0.000 0.322 88 A C 0.946 178.576 177.584 0.077 0.000 1.397 88 A CA -0.662 51.387 52.037 0.021 0.000 0.984 88 A CB 0.149 19.192 19.000 0.073 0.000 1.149 88 A HN 0.915 nan 8.150 nan 0.000 0.540 89 K N 1.768 122.095 120.400 -0.121 0.000 1.973 89 K HA -0.042 4.278 4.320 0.000 0.000 0.212 89 K C 0.189 176.860 176.600 0.118 0.000 1.047 89 K CA 1.551 57.847 56.287 0.015 0.000 0.937 89 K CB -0.021 32.435 32.500 -0.073 0.000 0.721 89 K HN 0.502 nan 8.250 nan 0.000 0.440 90 V N 1.028 121.007 119.914 0.108 0.000 2.435 90 V HA 0.214 4.334 4.120 0.000 0.000 0.290 90 V C -1.168 175.058 176.094 0.220 0.000 1.030 90 V CA -0.781 61.610 62.300 0.151 0.000 0.881 90 V CB 1.154 33.065 31.823 0.146 0.000 0.983 90 V HN 0.174 nan 8.190 nan 0.000 0.445 91 Y N 3.412 123.758 120.300 0.077 0.000 2.349 91 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 91 Y C -0.229 175.713 175.900 0.069 0.000 1.005 91 Y CA -0.487 57.652 58.100 0.065 0.000 1.240 91 Y CB 1.496 39.984 38.460 0.047 0.000 1.117 91 Y HN 0.720 nan 8.280 nan 0.000 0.463 92 E N 6.656 126.678 120.200 -0.297 0.000 2.246 92 E HA 0.511 4.861 4.350 0.000 0.000 0.266 92 E C -1.277 175.150 176.600 -0.287 0.000 0.880 92 E CA -0.662 55.627 56.400 -0.184 0.000 0.762 92 E CB 2.306 31.979 29.700 -0.045 0.000 1.180 92 E HN 0.559 nan 8.360 nan 0.000 0.416 93 I N 2.730 123.163 120.570 -0.228 0.000 2.389 93 I HA 0.179 4.349 4.170 0.000 0.000 0.288 93 I C 0.039 176.083 176.117 -0.123 0.000 0.999 93 I CA -0.729 60.419 61.300 -0.252 0.000 1.129 93 I CB 1.331 39.071 38.000 -0.433 0.000 1.288 93 I HN 0.402 nan 8.210 nan 0.000 0.444 94 N N 7.323 125.972 118.700 -0.085 0.000 2.400 94 N HA 0.026 4.766 4.740 0.000 0.000 0.267 94 N C 0.870 176.344 175.510 -0.060 0.000 1.208 94 N CA -0.269 52.775 53.050 -0.009 0.000 0.951 94 N CB 0.761 39.276 38.487 0.046 0.000 1.227 94 N HN 0.570 nan 8.380 nan 0.000 0.488 95 M N 3.340 122.914 119.600 -0.043 0.000 2.539 95 M HA -0.099 4.381 4.480 0.000 0.000 0.261 95 M C 1.598 177.906 176.300 0.013 0.000 1.069 95 M CA 0.717 55.979 55.300 -0.063 0.000 1.081 95 M CB -0.454 32.097 32.600 -0.082 0.000 1.412 95 M HN 0.590 nan 8.290 nan 0.000 0.482 96 L N -1.431 119.782 121.223 -0.016 0.000 2.162 96 L HA -0.105 4.235 4.340 0.000 0.000 0.205 96 L C 2.518 179.378 176.870 -0.016 0.000 1.086 96 L CA 0.543 55.348 54.840 -0.058 0.000 0.778 96 L CB -0.409 41.501 42.059 -0.247 0.000 0.928 96 L HN 0.138 nan 8.230 nan 0.000 0.446 97 R N 0.135 120.633 120.500 -0.002 0.000 2.090 97 R HA -0.039 4.301 4.340 0.000 0.000 0.228 97 R C 0.884 177.170 176.300 -0.023 0.000 1.110 97 R CA 0.104 56.208 56.100 0.007 0.000 0.973 97 R CB -1.072 29.243 30.300 0.026 0.000 0.869 97 R HN 0.271 nan 8.270 nan 0.000 0.440 98 C N 0.497 119.753 119.300 -0.073 0.000 2.642 98 C HA 0.033 4.493 4.460 0.000 0.000 0.420 98 C C 1.939 176.918 174.990 -0.018 0.000 1.349 98 C CA -0.626 58.287 59.018 -0.174 0.000 1.821 98 C CB -0.699 26.769 27.740 -0.453 0.000 2.637 98 C HN 0.464 nan 8.230 nan 0.000 0.605 99 I N 4.058 124.622 120.570 -0.010 0.000 3.462 99 I HA 0.356 4.526 4.170 0.000 0.000 0.290 99 I C 0.598 176.939 176.117 0.373 0.000 1.236 99 I CA 0.410 61.807 61.300 0.162 0.000 1.418 99 I CB -0.289 37.745 38.000 0.057 0.000 1.102 99 I HN 0.818 nan 8.210 nan 0.000 0.441 100 F N -1.219 118.735 119.950 0.007 0.000 2.969 100 F HA -0.269 4.258 4.527 0.000 0.000 0.326 100 F C 1.659 177.468 175.800 0.015 0.000 0.933 100 F CA 0.255 58.240 58.000 -0.026 0.000 1.229 100 F CB -2.346 36.622 39.000 -0.054 0.000 1.320 100 F HN 0.109 nan 8.300 nan 0.000 0.657 101 C N -0.988 118.358 119.300 0.077 0.000 2.476 101 C HA 0.390 4.850 4.460 0.000 0.000 0.278 101 C C 2.411 177.395 174.990 -0.010 0.000 1.274 101 C CA 0.846 59.903 59.018 0.064 0.000 1.713 101 C CB -0.761 26.980 27.740 0.003 0.000 2.039 101 C HN 1.588 nan 8.230 nan 0.000 0.484 102 G N 0.351 109.059 108.800 -0.152 0.000 2.157 102 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 102 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 102 G C 0.605 175.428 174.900 -0.129 0.000 0.979 102 G CA 0.470 45.416 45.100 -0.256 0.000 0.650 102 G HN 0.496 nan 8.290 nan 0.000 0.529 103 L N 0.354 121.533 121.223 -0.073 0.000 2.127 103 L HA -0.176 4.164 4.340 0.000 0.000 0.211 103 L C 3.318 180.163 176.870 -0.042 0.000 1.089 103 L CA 2.381 57.193 54.840 -0.047 0.000 0.757 103 L CB -0.588 41.449 42.059 -0.038 0.000 0.899 103 L HN 0.771 nan 8.230 nan 0.000 0.434 104 C N -1.879 117.397 119.300 -0.040 0.000 2.466 104 C HA -0.116 4.344 4.460 0.000 0.000 0.278 104 C C 2.540 177.517 174.990 -0.022 0.000 1.288 104 C CA 0.487 59.499 59.018 -0.009 0.000 1.722 104 C CB -1.070 26.689 27.740 0.033 0.000 2.017 104 C HN 0.613 nan 8.230 nan 0.000 0.488 105 E N 1.604 121.766 120.200 -0.064 0.000 2.204 105 E HA -0.270 4.080 4.350 0.000 0.000 0.195 105 E C 2.165 178.724 176.600 -0.068 0.000 0.990 105 E CA 1.397 57.746 56.400 -0.086 0.000 0.821 105 E CB -0.280 29.324 29.700 -0.159 0.000 0.750 105 E HN 0.817 nan 8.360 nan 0.000 0.477 106 E N -0.346 119.817 120.200 -0.061 0.000 2.112 106 E HA -0.097 4.253 4.350 0.000 0.000 0.190 106 E C 1.819 178.402 176.600 -0.027 0.000 0.979 106 E CA 0.852 57.227 56.400 -0.043 0.000 0.814 106 E CB -0.046 29.631 29.700 -0.037 0.000 0.762 106 E HN 0.333 nan 8.360 nan 0.000 0.460 107 A N 0.411 123.218 122.820 -0.021 0.000 2.067 107 A HA -0.009 4.311 4.320 0.000 0.000 0.217 107 A C 1.233 178.811 177.584 -0.010 0.000 1.156 107 A CA 0.144 52.174 52.037 -0.011 0.000 0.683 107 A CB -0.569 18.428 19.000 -0.005 0.000 0.808 107 A HN 0.440 nan 8.150 nan 0.000 0.455 108 C N 1.397 120.689 119.300 -0.015 0.000 2.538 108 C HA 0.266 4.726 4.460 0.000 0.000 0.408 108 C C -0.789 174.192 174.990 -0.016 0.000 1.421 108 C CA -0.530 58.478 59.018 -0.018 0.000 1.642 108 C CB 0.170 27.891 27.740 -0.032 0.000 2.553 108 C HN 0.471 nan 8.230 nan 0.000 0.604 109 P HA 0.096 nan 4.420 nan 0.000 0.251 109 P C 0.970 178.271 177.300 0.001 0.000 1.223 109 P CA 1.056 64.154 63.100 -0.003 0.000 0.796 109 P CB 0.094 31.795 31.700 0.001 0.000 1.068 110 T N -6.291 108.259 114.554 -0.008 0.000 2.975 110 T HA 0.406 4.756 4.350 0.000 0.000 0.257 110 T C 1.383 176.072 174.700 -0.019 0.000 1.003 110 T CA 0.453 62.555 62.100 0.003 0.000 0.932 110 T CB -0.355 68.515 68.868 0.003 0.000 1.087 110 T HN 0.120 nan 8.240 nan 0.000 0.512 111 G N 1.150 109.927 108.800 -0.039 0.000 2.149 111 G HA2 -0.084 3.876 3.960 0.000 0.000 0.235 111 G HA3 -0.084 3.876 3.960 0.000 0.000 0.235 111 G C 0.866 175.711 174.900 -0.092 0.000 1.018 111 G CA 0.169 45.235 45.100 -0.057 0.000 0.728 111 G HN 0.958 nan 8.290 nan 0.000 0.508 112 A N -0.459 122.301 122.820 -0.100 0.000 1.832 112 A HA 0.546 4.866 4.320 0.000 0.000 0.214 112 A C 1.315 178.824 177.584 -0.125 0.000 1.242 112 A CA 1.478 53.435 52.037 -0.133 0.000 0.603 112 A CB -0.082 18.826 19.000 -0.153 0.000 0.902 112 A HN 1.270 nan 8.150 nan 0.000 0.455 113 I N 1.298 121.803 120.570 -0.108 0.000 2.363 113 I HA 0.382 4.552 4.170 0.000 0.000 0.292 113 I C -0.905 175.164 176.117 -0.079 0.000 1.075 113 I CA -0.490 60.773 61.300 -0.062 0.000 1.333 113 I CB 0.551 38.566 38.000 0.026 0.000 1.415 113 I HN 0.018 nan 8.210 nan 0.000 0.502 114 V N 8.286 128.129 119.914 -0.119 0.000 2.525 114 V HA 0.347 4.467 4.120 0.000 0.000 0.299 114 V C 0.085 176.009 176.094 -0.284 0.000 1.034 114 V CA -0.970 61.214 62.300 -0.193 0.000 0.863 114 V CB 1.631 33.340 31.823 -0.190 0.000 0.999 114 V HN 0.460 nan 8.190 nan 0.000 0.423 115 L N 4.149 125.141 121.223 -0.386 0.000 2.490 115 L HA 0.378 4.718 4.340 0.000 0.000 0.274 115 L C 1.202 177.759 176.870 -0.521 0.000 1.201 115 L CA 0.665 55.204 54.840 -0.501 0.000 0.869 115 L CB 0.159 41.852 42.059 -0.610 0.000 1.123 115 L HN 0.841 nan 8.230 nan 0.000 0.484 116 G N 1.280 109.751 108.800 -0.548 0.000 3.019 116 G HA2 0.254 4.214 3.960 0.000 0.000 0.152 116 G HA3 0.254 4.214 3.960 0.000 0.000 0.152 116 G C -0.104 174.423 174.900 -0.621 0.000 1.320 116 G CA -0.020 44.574 45.100 -0.844 0.000 1.013 116 G HN 0.517 nan 8.290 nan 0.000 0.593 117 Y N 0.081 120.245 120.300 -0.226 0.000 2.535 117 Y HA 0.241 4.791 4.550 0.000 0.000 0.264 117 Y C 0.526 176.445 175.900 0.032 0.000 1.087 117 Y CA -0.820 57.206 58.100 -0.123 0.000 1.285 117 Y CB -0.326 37.816 38.460 -0.530 0.000 1.200 117 Y HN 0.264 nan 8.280 nan 0.000 0.514 118 D N 0.929 121.484 120.400 0.258 0.000 2.478 118 D HA 0.042 4.682 4.640 0.000 0.000 0.234 118 D C 0.427 176.945 176.300 0.363 0.000 1.154 118 D CA 0.872 55.085 54.000 0.355 0.000 0.874 118 D CB 0.278 41.270 40.800 0.320 0.000 1.198 118 D HN 0.317 nan 8.370 nan 0.000 0.455 119 F N -2.175 117.942 119.950 0.278 0.000 2.897 119 F HA 0.282 4.809 4.527 0.000 0.000 0.364 119 F C 0.321 176.197 175.800 0.126 0.000 0.940 119 F CA -0.568 57.538 58.000 0.177 0.000 1.106 119 F CB -0.218 38.897 39.000 0.192 0.000 1.034 119 F HN 0.091 nan 8.300 nan 0.000 0.583 120 E N 4.113 124.046 120.200 -0.446 0.000 1.999 120 E HA 0.167 4.517 4.350 0.000 0.000 0.296 120 E C 0.246 176.829 176.600 -0.029 0.000 1.187 120 E CA 0.084 56.347 56.400 -0.228 0.000 1.229 120 E CB -0.259 29.221 29.700 -0.367 0.000 1.131 120 E HN 0.642 nan 8.360 nan 0.000 0.478 121 M N -1.092 118.540 119.600 0.053 0.000 3.404 121 M HA 0.488 4.968 4.480 0.000 0.000 0.398 121 M C -0.407 175.936 176.300 0.071 0.000 1.599 121 M CA -0.615 54.746 55.300 0.101 0.000 0.696 121 M CB 0.887 33.583 32.600 0.159 0.000 1.427 121 M HN 0.024 nan 8.290 nan 0.000 0.502 122 A N 0.525 123.351 122.820 0.010 0.000 2.304 122 A HA 0.791 5.111 4.320 0.000 0.000 0.271 122 A C -0.518 176.961 177.584 -0.174 0.000 1.091 122 A CA -0.004 51.998 52.037 -0.057 0.000 0.812 122 A CB 0.637 19.600 19.000 -0.061 0.000 1.056 122 A HN 0.706 nan 8.150 nan 0.000 0.489 123 D N -1.850 118.386 120.400 -0.273 0.000 2.713 123 D HA 0.297 4.937 4.640 0.000 0.000 0.306 123 D C -0.625 175.402 176.300 -0.456 0.000 1.299 123 D CA -0.201 53.516 54.000 -0.473 0.000 0.823 123 D CB 0.691 41.398 40.800 -0.155 0.000 1.353 123 D HN 0.328 nan 8.370 nan 0.000 0.447 124 Y N 0.276 120.606 120.300 0.050 0.000 2.500 124 Y HA 0.299 4.849 4.550 -0.000 0.000 0.284 124 Y C 0.765 176.701 175.900 0.060 0.000 1.118 124 Y CA 0.088 58.216 58.100 0.047 0.000 1.241 124 Y CB 0.587 39.070 38.460 0.039 0.000 1.171 124 Y HN 0.007 nan 8.280 nan 0.000 0.540 125 E N 0.506 120.839 120.200 0.221 0.000 2.113 125 E HA 0.058 4.408 4.350 0.000 0.000 0.273 125 E C -0.284 176.436 176.600 0.199 0.000 0.924 125 E CA -0.601 55.910 56.400 0.186 0.000 0.764 125 E CB 0.902 30.695 29.700 0.155 0.000 1.104 125 E HN 0.135 nan 8.360 nan 0.000 0.406 126 Y N 3.043 123.379 120.300 0.060 0.000 2.038 126 Y HA -0.394 4.156 4.550 0.000 0.000 0.266 126 Y C 1.882 177.809 175.900 0.044 0.000 1.220 126 Y CA 2.401 60.530 58.100 0.048 0.000 1.107 126 Y CB -0.356 38.126 38.460 0.038 0.000 0.932 126 Y HN 0.411 nan 8.280 nan 0.000 0.500 127 S N -0.034 115.861 115.700 0.325 0.000 2.603 127 S HA -0.089 4.381 4.470 0.000 0.000 0.229 127 S C 1.263 175.943 174.600 0.133 0.000 0.972 127 S CA 0.758 59.071 58.200 0.189 0.000 0.935 127 S CB -0.220 63.008 63.200 0.046 0.000 0.769 127 S HN 0.490 nan 8.310 nan 0.000 0.536 128 D N 1.339 121.818 120.400 0.132 0.000 2.277 128 D HA 0.094 4.734 4.640 0.000 0.000 0.208 128 D C 1.311 177.662 176.300 0.086 0.000 0.962 128 D CA 0.530 54.578 54.000 0.080 0.000 0.865 128 D CB 0.009 40.857 40.800 0.080 0.000 0.939 128 D HN 0.343 nan 8.370 nan 0.000 0.510 129 L N 0.415 121.731 121.223 0.155 0.000 2.591 129 L HA 0.086 4.426 4.340 0.000 0.000 0.228 129 L C 0.704 177.760 176.870 0.311 0.000 1.133 129 L CA -0.076 54.908 54.840 0.240 0.000 0.880 129 L CB 0.709 42.858 42.059 0.150 0.000 1.033 129 L HN -0.175 nan 8.230 nan 0.000 0.450 130 V N 0.770 120.813 119.914 0.215 0.000 2.356 130 V HA 0.094 4.214 4.120 0.000 0.000 0.258 130 V C -0.136 176.078 176.094 0.200 0.000 1.065 130 V CA -0.465 61.944 62.300 0.181 0.000 0.935 130 V CB -0.209 31.674 31.823 0.100 0.000 1.061 130 V HN 0.030 nan 8.190 nan 0.000 0.484 131 Y N 4.510 124.807 120.300 -0.005 0.000 2.457 131 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 131 Y C 1.097 177.002 175.900 0.007 0.000 1.240 131 Y CA 0.585 58.693 58.100 0.012 0.000 1.437 131 Y CB 0.993 39.464 38.460 0.019 0.000 1.328 131 Y HN 0.692 nan 8.280 nan 0.000 0.588 132 G N 0.934 109.809 108.800 0.126 0.000 2.735 132 G HA2 0.276 4.236 3.960 0.000 0.000 0.301 132 G HA3 0.276 4.236 3.960 0.000 0.000 0.301 132 G C 0.373 175.373 174.900 0.166 0.000 1.279 132 G CA -0.767 44.399 45.100 0.110 0.000 1.019 132 G HN 0.627 nan 8.290 nan 0.000 0.497 133 K N -0.279 120.230 120.400 0.181 0.000 2.152 133 K HA -0.137 4.183 4.320 0.000 0.000 0.206 133 K C 1.964 178.647 176.600 0.138 0.000 1.048 133 K CA 2.028 58.435 56.287 0.200 0.000 0.933 133 K CB 0.097 32.710 32.500 0.187 0.000 0.721 133 K HN 0.580 nan 8.250 nan 0.000 0.447 134 E N 0.130 120.392 120.200 0.103 0.000 2.435 134 E HA -0.141 4.209 4.350 0.000 0.000 0.195 134 E C 0.507 177.153 176.600 0.075 0.000 1.029 134 E CA 0.793 57.238 56.400 0.075 0.000 0.865 134 E CB 0.116 29.846 29.700 0.050 0.000 0.833 134 E HN 0.319 nan 8.360 nan 0.000 0.510 135 D N 0.309 120.765 120.400 0.092 0.000 2.333 135 D HA 0.114 4.754 4.640 0.000 0.000 0.208 135 D C 1.543 177.977 176.300 0.223 0.000 0.984 135 D CA 0.633 54.698 54.000 0.108 0.000 0.873 135 D CB 0.261 41.070 40.800 0.015 0.000 0.935 135 D HN 0.333 nan 8.370 nan 0.000 0.521 136 M N -0.434 119.291 119.600 0.208 0.000 2.338 136 M HA 0.103 4.583 4.480 0.000 0.000 0.276 136 M C 0.039 176.433 176.300 0.156 0.000 1.057 136 M CA -0.350 55.075 55.300 0.210 0.000 1.079 136 M CB 1.031 33.763 32.600 0.220 0.000 1.547 136 M HN -0.175 nan 8.290 nan 0.000 0.549 137 L N 1.207 122.504 121.223 0.123 0.000 2.517 137 L HA -0.089 4.251 4.340 0.000 0.000 0.294 137 L C 1.757 178.703 176.870 0.127 0.000 1.264 137 L CA 0.572 55.467 54.840 0.092 0.000 0.839 137 L CB 0.268 42.367 42.059 0.067 0.000 1.098 137 L HN 0.175 nan 8.230 nan 0.000 0.525 138 V N -0.877 119.106 119.914 0.114 0.000 2.407 138 V HA -0.210 3.910 4.120 0.000 0.000 0.248 138 V C 1.673 177.852 176.094 0.141 0.000 1.055 138 V CA 1.644 64.051 62.300 0.178 0.000 1.049 138 V CB -0.977 30.925 31.823 0.132 0.000 0.662 138 V HN 0.902 nan 8.190 nan 0.000 0.455 139 D N 1.015 121.464 120.400 0.080 0.000 2.178 139 D HA -0.080 4.560 4.640 0.000 0.000 0.201 139 D C 1.275 177.598 176.300 0.039 0.000 0.980 139 D CA 1.028 55.054 54.000 0.042 0.000 0.842 139 D CB -0.758 40.060 40.800 0.031 0.000 0.948 139 D HN 0.477 nan 8.370 nan 0.000 0.472 140 V N 1.149 121.111 119.914 0.081 0.000 2.673 140 V HA 0.042 4.162 4.120 0.000 0.000 0.303 140 V C -0.155 175.991 176.094 0.086 0.000 1.046 140 V CA 0.021 62.374 62.300 0.089 0.000 1.126 140 V CB 1.412 33.311 31.823 0.126 0.000 0.934 140 V HN -0.028 nan 8.190 nan 0.000 0.487 141 V N 6.771 126.718 119.914 0.054 0.000 2.385 141 V HA 0.863 4.983 4.120 0.000 0.000 0.277 141 V C 0.220 176.349 176.094 0.059 0.000 1.012 141 V CA 0.471 62.788 62.300 0.027 0.000 0.832 141 V CB 0.531 32.334 31.823 -0.033 0.000 1.028 141 V HN 1.412 nan 8.190 nan 0.000 0.436 142 G N 2.885 111.758 108.800 0.121 0.000 2.375 142 G HA2 0.265 4.225 3.960 0.000 0.000 0.663 142 G HA3 0.265 4.225 3.960 0.000 0.000 0.663 142 G C -0.438 174.562 174.900 0.168 0.000 1.391 142 G CA -0.272 44.894 45.100 0.110 0.000 0.949 142 G HN 0.900 nan 8.290 nan 0.000 0.646 143 T N -1.148 113.505 114.554 0.164 0.000 2.862 143 T HA 0.568 4.918 4.350 0.000 0.000 0.276 143 T C 1.534 176.331 174.700 0.161 0.000 0.974 143 T CA 0.420 62.672 62.100 0.254 0.000 0.966 143 T CB 1.818 70.837 68.868 0.252 0.000 1.072 143 T HN 0.716 nan 8.240 nan 0.000 0.538 144 K N 0.831 121.306 120.400 0.126 0.000 1.987 144 K HA -0.069 4.251 4.320 0.000 0.000 0.216 144 K C -0.562 176.032 176.600 -0.010 0.000 1.051 144 K CA 1.834 58.055 56.287 -0.110 0.000 0.942 144 K CB -1.093 31.142 32.500 -0.442 0.000 0.722 144 K HN 0.552 nan 8.250 nan 0.000 0.444 145 P HA -0.193 nan 4.420 nan 0.000 0.216 145 P C 0.995 178.316 177.300 0.036 0.000 1.150 145 P CA 1.564 64.683 63.100 0.032 0.000 0.837 145 P CB -0.029 31.678 31.700 0.012 0.000 0.786 146 Q N -0.306 119.517 119.800 0.037 0.000 2.061 146 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 146 Q C 2.563 178.577 176.000 0.022 0.000 0.984 146 Q CA 1.532 57.350 55.803 0.024 0.000 0.846 146 Q CB -0.242 28.507 28.738 0.019 0.000 0.902 146 Q HN 0.273 nan 8.270 nan 0.000 0.421 147 R N 0.002 120.517 120.500 0.025 0.000 2.090 147 R HA -0.077 4.263 4.340 0.000 0.000 0.228 147 R C 2.368 178.677 176.300 0.014 0.000 1.110 147 R CA 1.042 57.152 56.100 0.017 0.000 0.973 147 R CB -0.225 30.086 30.300 0.018 0.000 0.869 147 R HN 0.168 nan 8.270 nan 0.000 0.440 148 R N 1.481 121.990 120.500 0.015 0.000 2.081 148 R HA -0.199 4.141 4.340 0.000 0.000 0.235 148 R C 2.095 178.412 176.300 0.028 0.000 1.131 148 R CA 2.043 58.154 56.100 0.019 0.000 0.960 148 R CB -0.132 30.183 30.300 0.026 0.000 0.856 148 R HN 0.258 nan 8.270 nan 0.000 0.436 149 E N -0.028 120.193 120.200 0.036 0.000 2.072 149 E HA -0.146 4.204 4.350 0.000 0.000 0.191 149 E C 1.558 178.172 176.600 0.023 0.000 0.985 149 E CA 1.141 57.563 56.400 0.037 0.000 0.801 149 E CB -0.173 29.554 29.700 0.045 0.000 0.750 149 E HN 0.484 nan 8.360 nan 0.000 0.452 150 A N 0.212 123.042 122.820 0.017 0.000 2.248 150 A HA -0.073 4.247 4.320 0.000 0.000 0.210 150 A C 1.835 179.424 177.584 0.008 0.000 1.174 150 A CA 0.992 53.035 52.037 0.009 0.000 0.750 150 A CB -0.209 18.794 19.000 0.005 0.000 0.780 150 A HN 0.086 nan 8.150 nan 0.000 0.478 151 K N 0.647 121.054 120.400 0.011 0.000 2.020 151 K HA -0.014 4.306 4.320 0.000 0.000 0.206 151 K C 1.912 178.517 176.600 0.008 0.000 1.038 151 K CA 1.235 57.528 56.287 0.009 0.000 0.947 151 K CB -0.147 32.359 32.500 0.009 0.000 0.744 151 K HN 0.513 nan 8.250 nan 0.000 0.442 152 R N -0.317 120.190 120.500 0.011 0.000 2.346 152 R HA 0.056 4.396 4.340 0.000 0.000 0.208 152 R C -0.003 176.302 176.300 0.008 0.000 1.052 152 R CA 1.070 57.175 56.100 0.009 0.000 1.116 152 R CB 0.040 30.347 30.300 0.011 0.000 1.003 152 R HN 0.023 nan 8.270 nan 0.000 0.482 153 T N -1.054 113.505 114.554 0.008 0.000 3.051 153 T HA 0.189 4.539 4.350 0.000 0.000 0.254 153 T C 0.880 175.583 174.700 0.004 0.000 0.916 153 T CA 0.326 62.430 62.100 0.007 0.000 0.894 153 T CB 0.889 69.762 68.868 0.009 0.000 1.251 153 T HN 0.466 nan 8.240 nan 0.000 0.517 154 G N 2.269 111.071 108.800 0.003 0.000 2.198 154 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 154 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 154 G C -0.072 174.828 174.900 0.000 0.000 1.025 154 G CA 0.625 45.726 45.100 0.002 0.000 0.769 154 G HN 0.479 nan 8.290 nan 0.000 0.507 155 K N 0.562 120.963 120.400 0.000 0.000 2.323 155 K HA 0.651 4.971 4.320 0.000 0.000 0.259 155 K C -2.086 174.511 176.600 -0.005 0.000 0.947 155 K CA -2.249 54.036 56.287 -0.003 0.000 0.819 155 K CB 1.499 33.998 32.500 -0.002 0.000 1.109 155 K HN -0.012 nan 8.250 nan 0.000 0.429 156 P HA -0.108 nan 4.420 nan 0.000 0.269 156 P C -0.884 176.405 177.300 -0.017 0.000 1.205 156 P CA -0.396 62.696 63.100 -0.013 0.000 0.780 156 P CB 0.236 31.926 31.700 -0.016 0.000 0.858 157 V N -0.758 119.144 119.914 -0.021 0.000 2.555 157 V HA 0.296 4.416 4.120 0.000 0.000 0.286 157 V C 0.259 176.322 176.094 -0.051 0.000 1.044 157 V CA -0.157 62.125 62.300 -0.029 0.000 1.026 157 V CB 0.306 32.116 31.823 -0.022 0.000 0.981 157 V HN 0.302 nan 8.190 nan 0.000 0.480 158 K N 3.967 124.330 120.400 -0.061 0.000 2.389 158 K HA 0.532 4.852 4.320 0.000 0.000 0.261 158 K C -0.481 176.035 176.600 -0.140 0.000 1.014 158 K CA -0.628 55.606 56.287 -0.089 0.000 0.920 158 K CB 1.875 34.337 32.500 -0.064 0.000 1.149 158 K HN 0.845 nan 8.250 nan 0.000 0.444 159 V N 0.065 119.843 119.914 -0.228 0.000 2.924 159 V HA 0.268 4.388 4.120 0.000 0.000 0.305 159 V C 1.108 176.976 176.094 -0.377 0.000 1.073 159 V CA -0.334 61.724 62.300 -0.403 0.000 1.098 159 V CB 1.144 32.501 31.823 -0.776 0.000 1.000 159 V HN 0.857 nan 8.190 nan 0.000 0.484 160 G N 2.109 110.706 108.800 -0.339 0.000 3.523 160 G HA2 0.387 4.347 3.960 0.000 0.000 0.270 160 G HA3 0.387 4.347 3.960 0.000 0.000 0.270 160 G C -0.027 174.919 174.900 0.077 0.000 1.134 160 G CA 0.064 45.105 45.100 -0.098 0.000 0.825 160 G HN 0.963 nan 8.290 nan 0.000 0.534 161 Y N -1.177 119.179 120.300 0.094 0.000 2.633 161 Y HA 0.791 5.341 4.550 -0.000 0.000 0.339 161 Y C -0.669 175.240 175.900 0.016 0.000 1.045 161 Y CA -2.715 55.449 58.100 0.107 0.000 1.098 161 Y CB 1.448 40.030 38.460 0.203 0.000 1.296 161 Y HN 0.277 nan 8.280 nan 0.000 0.494 162 V N -0.382 119.679 119.914 0.246 0.000 3.012 162 V HA 0.916 5.036 4.120 0.000 0.000 0.307 162 V C -1.068 175.021 176.094 -0.010 0.000 1.166 162 V CA -0.777 61.596 62.300 0.122 0.000 0.974 162 V CB 0.964 32.800 31.823 0.023 0.000 1.040 162 V HN 1.377 nan 8.190 nan 0.000 0.428 163 V N 0.253 120.122 119.914 -0.074 0.000 2.876 163 V HA 0.725 4.845 4.120 0.000 0.000 0.312 163 V C -1.872 174.125 176.094 -0.161 0.000 1.085 163 V CA -1.688 60.470 62.300 -0.237 0.000 0.945 163 V CB 1.847 33.366 31.823 -0.507 0.000 1.017 163 V HN 0.624 nan 8.190 nan 0.000 0.428 164 P HA -0.021 nan 4.420 nan 0.000 0.218 164 P C -0.316 176.976 177.300 -0.014 0.000 1.148 164 P CA 1.834 64.840 63.100 -0.157 0.000 0.822 164 P CB -0.173 31.355 31.700 -0.286 0.000 0.784 165 Y N -3.999 116.313 120.300 0.020 0.000 2.810 165 Y HA 0.421 4.971 4.550 -0.000 0.000 0.355 165 Y C -1.163 174.811 175.900 0.124 0.000 1.211 165 Y CA -2.448 55.691 58.100 0.066 0.000 1.112 165 Y CB 0.157 38.653 38.460 0.060 0.000 1.383 165 Y HN -0.195 nan 8.280 nan 0.000 0.458 166 V N 0.595 120.804 119.914 0.492 0.000 2.546 166 V HA 0.610 4.730 4.120 0.000 0.000 0.284 166 V C 0.459 176.852 176.094 0.498 0.000 1.050 166 V CA -1.149 61.447 62.300 0.493 0.000 0.981 166 V CB 0.874 32.938 31.823 0.402 0.000 0.990 166 V HN 0.889 nan 8.190 nan 0.000 0.474 167 R N 3.612 124.363 120.500 0.418 0.000 2.802 167 R HA 0.076 4.416 4.340 0.000 0.000 0.264 167 R C -1.622 174.780 176.300 0.169 0.000 0.996 167 R CA -0.463 55.809 56.100 0.287 0.000 1.123 167 R CB -0.173 30.221 30.300 0.156 0.000 0.996 167 R HN 0.558 nan 8.270 nan 0.000 0.444 168 P HA -0.111 nan 4.420 nan 0.000 0.218 168 P C 0.341 177.665 177.300 0.040 0.000 1.149 168 P CA 1.153 64.285 63.100 0.054 0.000 0.817 168 P CB 0.232 31.948 31.700 0.026 0.000 0.785 169 E N -0.761 119.454 120.200 0.025 0.000 2.338 169 E HA -0.050 4.300 4.350 0.000 0.000 0.197 169 E C 0.947 177.527 176.600 -0.034 0.000 1.007 169 E CA 0.647 57.039 56.400 -0.014 0.000 0.849 169 E CB -0.574 29.103 29.700 -0.038 0.000 0.774 169 E HN 0.271 nan 8.360 nan 0.000 0.506 170 L N 1.257 122.474 121.223 -0.010 0.000 2.978 170 L HA 0.181 4.521 4.340 0.000 0.000 0.239 170 L C 0.248 177.174 176.870 0.093 0.000 1.293 170 L CA -0.490 54.345 54.840 -0.008 0.000 1.085 170 L CB -0.013 42.004 42.059 -0.071 0.000 1.432 170 L HN -0.023 nan 8.230 nan 0.000 0.512 171 E N 1.461 121.699 120.200 0.064 0.000 2.603 171 E HA 0.202 4.552 4.350 0.000 0.000 0.242 171 E C 1.015 177.668 176.600 0.088 0.000 1.083 171 E CA 1.165 57.610 56.400 0.075 0.000 0.950 171 E CB 0.028 29.756 29.700 0.047 0.000 0.952 171 E HN 0.492 nan 8.360 nan 0.000 0.498 172 G N 4.888 113.756 108.800 0.114 0.000 2.905 172 G HA2 -0.280 3.680 3.960 0.000 0.000 0.199 172 G HA3 -0.280 3.680 3.960 0.000 0.000 0.199 172 G C 0.226 175.211 174.900 0.143 0.000 1.370 172 G CA -0.345 44.818 45.100 0.106 0.000 0.966 172 G HN 0.548 nan 8.290 nan 0.000 0.522 173 F N 5.174 125.151 119.950 0.045 0.000 2.321 173 F HA 0.273 4.800 4.527 -0.000 0.000 0.296 173 F C 1.038 176.903 175.800 0.109 0.000 1.210 173 F CA 0.569 58.609 58.000 0.067 0.000 0.870 173 F CB -0.337 38.689 39.000 0.043 0.000 1.105 173 F HN 0.152 nan 8.300 nan 0.000 0.580 174 K N 4.945 125.239 120.400 -0.176 0.000 2.416 174 K HA 0.523 4.843 4.320 0.000 0.000 0.283 174 K C 0.047 176.483 176.600 -0.273 0.000 1.037 174 K CA 0.151 56.361 56.287 -0.128 0.000 0.995 174 K CB 0.520 32.968 32.500 -0.087 0.000 0.938 174 K HN 0.602 nan 8.250 nan 0.000 0.475 175 A N 4.067 126.868 122.820 -0.032 0.000 2.588 175 A HA 0.525 4.845 4.320 0.000 0.000 0.290 175 A C -2.673 174.996 177.584 0.142 0.000 1.136 175 A CA -1.405 50.682 52.037 0.084 0.000 0.681 175 A CB 0.929 20.171 19.000 0.404 0.000 1.282 175 A HN 0.516 nan 8.150 nan 0.000 0.421 176 P HA 0.105 nan 4.420 nan 0.000 0.263 176 P C 0.325 177.693 177.300 0.113 0.000 1.276 176 P CA 0.718 63.871 63.100 0.088 0.000 0.986 176 P CB -0.069 31.642 31.700 0.019 0.000 1.105 177 T N -1.571 113.034 114.554 0.085 0.000 3.200 177 T HA 0.100 4.450 4.350 0.000 0.000 0.284 177 T C 1.009 175.741 174.700 0.053 0.000 1.009 177 T CA -0.333 61.813 62.100 0.077 0.000 0.907 177 T CB -0.267 68.673 68.868 0.120 0.000 1.120 177 T HN 0.174 nan 8.240 nan 0.000 0.534 178 E N 1.805 122.027 120.200 0.036 0.000 2.273 178 E HA 0.134 4.484 4.350 0.000 0.000 0.198 178 E C 1.464 178.076 176.600 0.020 0.000 1.002 178 E CA 0.658 57.073 56.400 0.025 0.000 0.828 178 E CB -0.596 29.111 29.700 0.012 0.000 0.747 178 E HN 0.839 nan 8.360 nan 0.000 0.491 179 G N 0.000 108.805 108.800 0.008 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925