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_9 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 0.953 64.122 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 -0.619 119.881 120.400 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 0.157 0.000 0.979 28 D CA 0.423 54.512 54.000 0.148 0.000 0.924 28 D CB 0.184 41.069 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 4.818 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 0.628 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 0.962 177.032 176.094 -0.041 0.000 1.034 31 V CA -0.083 62.193 62.300 -0.039 0.000 1.045 31 V CB 0.513 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 -0.120 0.000 0.828 32 A CB -0.123 18.805 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 0.237 176.950 176.870 -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 1.772 122.065 120.400 -0.178 0.000 2.319 34 K HA 0.200 4.520 4.320 0.000 0.000 0.265 34 K C -1.715 174.826 176.600 -0.097 0.000 1.000 34 K CA -1.689 54.519 56.287 -0.132 0.000 0.943 34 K CB 0.377 32.843 32.500 -0.057 0.000 0.950 34 K HN 0.413 nan 8.250 nan 0.000 0.485 35 P HA -0.069 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 1.084 64.156 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 -1.724 118.886 120.500 0.183 0.000 2.276 36 R HA 0.140 4.480 4.340 0.000 0.000 0.196 36 R C 0.883 177.365 176.300 0.302 0.000 0.961 36 R CA -0.352 55.871 56.100 0.206 0.000 1.024 36 R CB -0.822 29.562 30.300 0.140 0.000 0.940 36 R HN 0.008 nan 8.270 nan 0.000 0.480 37 F N 1.390 121.449 119.950 0.181 0.000 2.641 37 F HA -0.184 4.343 4.527 0.000 0.000 0.350 37 F C 0.054 176.033 175.800 0.298 0.000 1.120 37 F CA 0.725 58.825 58.000 0.166 0.000 1.348 37 F CB 0.359 39.424 39.000 0.108 0.000 1.005 37 F HN 0.175 nan 8.300 nan 0.000 0.621 38 H N 4.434 122.761 119.070 -1.237 0.000 2.690 38 H HA 0.398 4.954 4.556 0.000 0.000 0.280 38 H C 0.561 175.138 175.328 -1.252 0.000 1.138 38 H CA -0.433 55.044 56.048 -0.951 0.000 1.241 38 H CB 0.205 29.659 29.762 -0.513 0.000 1.394 38 H HN 0.786 nan 8.280 nan 0.000 0.489 39 G N 1.628 110.067 108.800 -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 -0.001 0.000 1.351 39 G CA -1.024 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 0.388 120.952 120.500 0.107 0.000 2.480 40 R HA -0.003 4.337 4.340 0.000 0.000 0.303 40 R C -0.373 175.932 176.300 0.007 0.000 0.985 40 R CA -0.244 55.938 56.100 0.136 0.000 1.051 40 R CB -0.384 29.987 30.300 0.119 0.000 0.935 40 R HN 0.606 nan 8.270 nan 0.000 0.410 41 H N 1.406 120.417 119.070 -0.098 0.000 3.092 41 H HA 0.013 4.569 4.556 0.000 0.000 0.332 41 H C 0.192 175.468 175.328 -0.087 0.000 1.029 41 H CA 0.612 56.585 56.048 -0.125 0.000 1.376 41 H CB 0.444 30.145 29.762 -0.102 0.000 1.329 41 H HN 0.459 nan 8.280 nan 0.000 0.598 42 V N 3.057 122.948 119.914 -0.038 0.000 2.709 42 V HA 0.488 4.609 4.120 0.000 0.000 0.308 42 V C -0.711 175.370 176.094 -0.022 0.000 1.062 42 V CA -1.094 61.196 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 5.252 126.479 121.223 0.007 0.000 2.312 43 L HA 0.683 5.023 4.340 0.000 0.000 0.281 43 L C 0.832 177.678 176.870 -0.041 0.000 1.070 43 L CA -0.100 54.708 54.840 -0.054 0.000 0.805 43 L CB 1.719 43.728 42.059 -0.082 0.000 1.174 43 L HN 0.983 nan 8.230 nan 0.000 0.434 44 T N 0.163 114.668 114.554 -0.082 0.000 2.948 44 T HA 0.697 5.047 4.350 0.000 0.000 0.285 44 T C -0.139 174.488 174.700 -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 70.620 68.868 -0.086 0.000 1.117 44 T HN 0.528 nan 8.240 nan 0.000 0.533 45 R N -0.044 120.392 120.500 -0.107 0.000 2.873 45 R HA 0.511 4.852 4.340 0.000 0.000 0.264 45 R C 0.056 176.254 176.300 -0.170 0.000 1.026 45 R CA -1.078 54.943 56.100 -0.131 0.000 1.002 45 R CB 1.002 31.283 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 54.356 56.048 0.003 0.000 1.447 46 H CB 0.292 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 1.457 176.995 175.510 0.046 0.000 1.000 48 N CA 2.081 55.157 53.050 0.042 0.000 0.885 48 N CB -0.947 37.553 38.487 0.022 0.000 0.988 48 N HN 0.329 nan 8.380 nan 0.000 0.444 49 G N -2.545 106.297 108.800 0.069 0.000 2.213 49 G HA2 -0.229 3.732 3.960 0.000 0.000 0.226 49 G HA3 -0.229 3.732 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 1.820 123.093 121.223 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 0.364 55.257 54.840 0.087 0.000 0.843 50 L CB 0.027 42.175 42.059 0.148 0.000 1.107 50 L HN 0.384 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 30.596 29.700 -0.028 0.000 0.984 51 E HN 0.381 nan 8.360 nan 0.000 0.425 52 K N 0.760 121.038 120.400 -0.204 0.000 2.217 52 K HA -0.056 4.264 4.320 0.000 0.000 0.202 52 K C 0.909 177.458 176.600 -0.084 0.000 1.051 52 K CA 0.238 56.366 56.287 -0.264 0.000 0.952 52 K CB 0.013 32.288 32.500 -0.375 0.000 0.736 52 K HN 0.456 nan 8.250 nan 0.000 0.453 53 C N 2.102 121.348 119.300 -0.092 0.000 2.648 53 C HA 0.131 4.592 4.460 0.000 0.000 0.419 53 C C 1.354 176.344 174.990 -0.000 0.000 1.352 53 C CA -0.562 58.406 59.018 -0.083 0.000 1.816 53 C CB -0.786 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 0.157 61.477 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 -0.007 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 45.823 45.100 -0.013 0.000 1.008 55 G HN 0.949 nan 8.290 nan 0.000 0.512 56 C N -2.259 117.038 119.300 -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 -0.539 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 -0.734 114.978 115.700 0.021 0.000 3.698 57 S HA -0.148 4.322 4.470 0.000 0.000 0.338 57 S C 0.420 175.030 174.600 0.017 0.000 1.089 57 S CA 0.619 58.835 58.200 0.027 0.000 0.991 57 S CB -1.619 61.566 63.200 -0.025 0.000 0.909 57 S HN 0.731 nan 8.310 nan 0.000 0.485 58 L N 1.018 122.255 121.223 0.024 0.000 2.249 58 L HA 0.153 4.494 4.340 0.000 0.000 0.207 58 L C 2.677 179.561 176.870 0.023 0.000 1.090 58 L CA 2.029 56.878 54.840 0.015 0.000 0.802 58 L CB -1.232 40.831 42.059 0.008 0.000 0.947 58 L HN 0.916 nan 8.230 nan 0.000 0.453 59 C N -1.958 117.369 119.300 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 1.341 124.186 122.820 0.041 0.000 1.969 60 A HA 0.293 4.614 4.320 0.000 0.000 0.218 60 A C 2.485 180.086 177.584 0.027 0.000 1.169 60 A CA 1.919 53.962 52.037 0.010 0.000 0.635 60 A CB -1.025 17.963 19.000 -0.019 0.000 0.810 60 A HN 0.873 nan 8.150 nan 0.000 0.445 61 A N -0.531 122.304 122.820 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 1.585 53.643 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 0.975 nan 8.150 nan 0.000 0.449 62 A N -1.647 121.184 122.820 0.019 0.000 2.195 62 A HA 0.188 4.509 4.320 0.000 0.000 0.210 62 A C 1.148 178.718 177.584 -0.023 0.000 1.165 62 A CA 0.438 52.477 52.037 0.003 0.000 0.806 62 A CB -0.962 18.036 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 0.358 4.819 4.460 0.000 0.000 0.404 63 C C -0.923 173.943 174.990 -0.207 0.000 1.369 63 C CA -1.183 57.783 59.018 -0.086 0.000 1.665 63 C CB 0.062 27.762 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 0.552 177.525 177.300 -0.545 0.000 1.167 64 P CA 1.029 63.938 63.100 -0.317 0.000 0.770 64 P CB 0.147 31.745 31.700 -0.171 0.000 0.837 65 A N -1.895 120.647 122.820 -0.463 0.000 2.538 65 A HA 0.240 4.560 4.320 0.000 0.000 0.269 65 A C -0.372 177.043 177.584 -0.281 0.000 1.231 65 A CA -0.489 51.329 52.037 -0.365 0.000 0.948 65 A CB -0.782 18.121 19.000 -0.161 0.000 1.110 65 A HN -0.045 nan 8.150 nan 0.000 0.529 66 Y N -1.931 118.361 120.300 -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 36.242 38.460 0.005 0.000 1.254 66 Y HN 0.481 nan 8.280 nan 0.000 0.469 67 A N -0.234 122.605 122.820 0.031 0.000 2.538 67 A HA 0.593 4.913 4.320 0.000 0.000 0.269 67 A C 0.376 177.911 177.584 -0.082 0.000 1.231 67 A CA -0.129 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 -0.531 120.004 120.570 -0.059 0.000 2.466 68 I HA 0.356 4.527 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 6.300 126.469 120.300 -0.218 0.000 2.341 69 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 69 Y C -0.937 174.877 175.900 -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 0.258 nan 8.280 nan 0.000 0.458 70 V N 5.577 125.299 119.914 -0.320 0.000 2.531 70 V HA 0.395 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 61.187 62.300 -0.115 0.000 0.865 70 V CB 1.713 33.536 31.823 0.002 0.000 0.995 70 V HN 0.708 nan 8.190 nan 0.000 0.424 71 E N 6.493 126.684 120.200 -0.016 0.000 2.155 71 E HA 0.411 4.761 4.350 0.000 0.000 0.264 71 E C -2.589 173.978 176.600 -0.056 0.000 0.886 71 E CA -1.664 54.721 56.400 -0.025 0.000 0.752 71 E CB 2.952 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 -1.137 175.999 177.300 -0.272 0.000 1.287 72 P CA -0.426 62.569 63.100 -0.175 0.000 0.792 72 P CB 1.243 32.868 31.700 -0.125 0.000 1.163 73 A N -0.619 121.936 122.820 -0.441 0.000 2.605 73 A HA 0.408 4.728 4.320 0.000 0.000 0.294 73 A C -1.208 176.129 177.584 -0.411 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 1.921 122.056 120.200 -0.109 0.000 2.130 74 E HA 0.257 4.607 4.350 0.000 0.000 0.284 74 E C -0.160 176.592 176.600 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 0.615 nan 8.360 nan 0.000 0.396 75 N N 3.144 122.050 118.700 0.344 0.000 2.236 75 N HA -0.133 4.607 4.740 0.000 0.000 0.238 75 N C -0.678 174.914 175.510 0.138 0.000 1.244 75 N CA 0.715 53.935 53.050 0.282 0.000 0.848 75 N CB 0.457 39.043 38.487 0.165 0.000 1.094 75 N HN 0.570 nan 8.380 nan 0.000 0.448 76 D N 1.615 122.052 120.400 0.061 0.000 2.373 76 D HA 0.291 4.931 4.640 0.000 0.000 0.227 76 D C -1.820 174.487 176.300 0.011 0.000 1.091 76 D CA -2.155 51.865 54.000 0.033 0.000 0.840 76 D CB 1.142 41.949 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 0.954 178.254 177.300 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 -1.295 118.904 120.200 -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 0.876 57.273 56.400 -0.005 0.000 0.800 78 E CB -0.377 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 0.621 119.308 118.700 -0.021 0.000 2.804 79 N HA 0.193 4.934 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 -2.062 50.965 53.050 -0.039 0.000 0.820 79 N CB 1.090 39.555 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 0.165 177.375 177.300 -0.151 0.000 1.231 80 P CA -0.307 62.741 63.100 -0.087 0.000 0.790 80 P CB 2.168 33.843 31.700 -0.041 0.000 0.951 81 V N 0.934 120.707 119.914 -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 -0.089 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 1.434 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 0.345 123.208 122.820 0.071 0.000 1.942 83 A HA 0.597 4.917 4.320 0.000 0.000 0.209 83 A C 1.505 179.110 177.584 0.034 0.000 1.214 83 A CA 0.821 52.879 52.037 0.035 0.000 0.686 83 A CB -1.479 17.526 19.000 0.009 0.000 0.871 83 A HN 0.994 nan 8.150 nan 0.000 0.460 84 G N 0.170 108.999 108.800 0.048 0.000 2.522 84 G HA2 0.244 4.204 3.960 0.000 0.000 0.223 84 G HA3 0.244 4.204 3.960 0.000 0.000 0.223 84 G C 0.372 175.302 174.900 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 -1.239 118.990 120.200 0.048 0.000 2.558 85 E HA 0.304 4.654 4.350 0.000 0.000 0.205 85 E C 0.565 177.206 176.600 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 30.327 29.700 0.034 0.000 1.044 85 E HN 0.278 nan 8.360 nan 0.000 0.465 86 R N 1.196 121.742 120.500 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 31.341 30.300 -0.000 0.000 1.191 86 R HN 0.169 nan 8.270 nan 0.000 0.435 87 Y N 1.019 121.323 120.300 0.006 0.000 2.665 87 Y HA 0.826 5.376 4.550 0.000 0.000 0.336 87 Y C -1.316 174.590 175.900 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 2.691 125.574 122.820 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 19.193 19.000 0.073 0.000 1.149 88 A HN 0.915 nan 8.150 nan 0.000 0.540 89 K N 1.767 122.095 120.400 -0.121 0.000 1.973 89 K HA -0.042 4.278 4.320 0.000 0.000 0.212 89 K C 0.188 176.859 176.600 0.118 0.000 1.047 89 K CA 1.551 57.847 56.287 0.015 0.000 0.937 89 K CB -0.020 32.436 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 -1.169 175.057 176.094 0.220 0.000 1.030 90 V CA -0.781 61.609 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 3.413 123.759 120.300 0.077 0.000 2.327 91 Y HA 0.556 5.106 4.550 0.000 0.000 0.325 91 Y C -0.230 175.712 175.900 0.069 0.000 0.999 91 Y CA -0.487 57.652 58.100 0.065 0.000 1.195 91 Y CB 1.498 39.986 38.460 0.047 0.000 1.132 91 Y HN 0.720 nan 8.280 nan 0.000 0.455 92 E N 6.658 126.679 120.200 -0.297 0.000 2.246 92 E HA 0.511 4.861 4.350 0.000 0.000 0.266 92 E C -1.278 175.149 176.600 -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 2.729 123.162 120.570 -0.228 0.000 2.389 93 I HA 0.179 4.349 4.170 0.000 0.000 0.288 93 I C 0.039 176.082 176.117 -0.123 0.000 0.999 93 I CA -0.730 60.419 61.300 -0.252 0.000 1.129 93 I CB 1.332 39.072 38.000 -0.433 0.000 1.288 93 I HN 0.401 nan 8.210 nan 0.000 0.444 94 N N 7.324 125.973 118.700 -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 52.776 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 3.338 122.913 119.600 -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 -1.429 119.784 121.223 -0.016 0.000 2.162 96 L HA -0.105 4.235 4.340 0.000 0.000 0.205 96 L C 2.518 179.379 176.870 -0.016 0.000 1.086 96 L CA 0.544 55.350 54.840 -0.058 0.000 0.778 96 L CB -0.410 41.500 42.059 -0.248 0.000 0.928 96 L HN 0.139 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 0.103 56.207 56.100 0.007 0.000 0.973 97 R CB -1.073 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 0.497 119.754 119.300 -0.073 0.000 2.634 98 C HA 0.033 4.493 4.460 0.000 0.000 0.418 98 C C 1.939 176.918 174.990 -0.019 0.000 1.373 98 C CA -0.627 58.287 59.018 -0.174 0.000 1.756 98 C CB -0.700 26.768 27.740 -0.453 0.000 2.589 98 C HN 0.464 nan 8.230 nan 0.000 0.602 99 I N 4.060 124.625 120.570 -0.010 0.000 3.462 99 I HA 0.355 4.526 4.170 0.000 0.000 0.290 99 I C 0.599 176.939 176.117 0.373 0.000 1.236 99 I CA 0.411 61.809 61.300 0.162 0.000 1.418 99 I CB -0.288 37.746 38.000 0.057 0.000 1.102 99 I HN 0.818 nan 8.210 nan 0.000 0.441 100 F N -1.220 118.734 119.950 0.007 0.000 2.969 100 F HA -0.269 4.258 4.527 0.000 0.000 0.326 100 F C 1.659 177.469 175.800 0.015 0.000 0.933 100 F CA 0.255 58.239 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 -0.986 118.360 119.300 0.077 0.000 2.476 101 C HA 0.390 4.850 4.460 0.000 0.000 0.278 101 C C 2.412 177.395 174.990 -0.010 0.000 1.274 101 C CA 0.848 59.905 59.018 0.064 0.000 1.713 101 C CB -0.763 26.979 27.740 0.003 0.000 2.039 101 C HN 1.588 nan 8.230 nan 0.000 0.484 102 G N 0.348 109.057 108.800 -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 -0.128 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 0.356 121.535 121.223 -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 2.380 57.192 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 26.690 27.740 0.033 0.000 2.017 104 C HN 0.613 nan 8.230 nan 0.000 0.488 105 E N 1.604 121.765 120.200 -0.064 0.000 2.204 105 E HA -0.270 4.080 4.350 0.000 0.000 0.195 105 E C 2.165 178.725 176.600 -0.068 0.000 0.990 105 E CA 1.398 57.746 56.400 -0.086 0.000 0.821 105 E CB -0.280 29.325 29.700 -0.159 0.000 0.750 105 E HN 0.817 nan 8.360 nan 0.000 0.477 106 E N -0.345 119.819 120.200 -0.061 0.000 2.112 106 E HA -0.097 4.253 4.350 0.000 0.000 0.190 106 E C 1.819 178.403 176.600 -0.027 0.000 0.979 106 E CA 0.853 57.227 56.400 -0.043 0.000 0.814 106 E CB -0.047 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 0.412 123.219 122.820 -0.021 0.000 2.067 107 A HA -0.010 4.311 4.320 0.000 0.000 0.217 107 A C 1.234 178.812 177.584 -0.010 0.000 1.156 107 A CA 0.146 52.176 52.037 -0.011 0.000 0.683 107 A CB -0.570 18.427 19.000 -0.005 0.000 0.808 107 A HN 0.440 nan 8.150 nan 0.000 0.455 108 C N 1.395 120.686 119.300 -0.015 0.000 2.538 108 C HA 0.266 4.727 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 0.171 27.892 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 0.969 178.270 177.300 0.001 0.000 1.223 109 P CA 1.055 64.153 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 -6.290 108.259 114.554 -0.008 0.000 2.975 110 T HA 0.407 4.757 4.350 0.000 0.000 0.257 110 T C 1.383 176.071 174.700 -0.019 0.000 1.003 110 T CA 0.452 62.554 62.100 0.003 0.000 0.932 110 T CB -0.354 68.516 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 53.434 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 -0.491 60.772 61.300 -0.062 0.000 1.333 113 I CB 0.551 38.567 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 1.630 33.339 31.823 -0.190 0.000 0.999 114 V HN 0.460 nan 8.190 nan 0.000 0.423 115 L N 4.150 125.141 121.223 -0.386 0.000 2.490 115 L HA 0.378 4.718 4.340 0.000 0.000 0.274 115 L C 1.201 177.759 176.870 -0.521 0.000 1.201 115 L CA 0.665 55.204 54.840 -0.502 0.000 0.869 115 L CB 0.157 41.849 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 0.255 4.215 3.960 0.000 0.000 0.152 116 G HA3 0.255 4.215 3.960 0.000 0.000 0.152 116 G C -0.105 174.423 174.900 -0.621 0.000 1.320 116 G CA -0.021 44.573 45.100 -0.844 0.000 1.013 116 G HN 0.517 nan 8.290 nan 0.000 0.593 117 Y N 0.080 120.245 120.300 -0.226 0.000 2.535 117 Y HA 0.241 4.791 4.550 0.000 0.000 0.264 117 Y C 0.527 176.446 175.900 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 37.815 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 0.362 0.000 1.154 118 D CA 0.872 55.085 54.000 0.355 0.000 0.874 118 D CB 0.278 41.269 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 4.114 124.046 120.200 -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 0.085 56.348 56.400 -0.228 0.000 1.229 120 E CB -0.260 29.220 29.700 -0.366 0.000 1.131 120 E HN 0.642 nan 8.360 nan 0.000 0.478 121 M N -1.093 118.539 119.600 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 54.745 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 -0.518 176.962 177.584 -0.174 0.000 1.091 122 A CA -0.003 51.999 52.037 -0.057 0.000 0.812 122 A CB 0.636 19.599 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 -0.624 175.402 176.300 -0.456 0.000 1.299 123 D CA -0.201 53.516 54.000 -0.473 0.000 0.823 123 D CB 0.690 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 0.275 120.606 120.300 0.050 0.000 2.500 124 Y HA 0.299 4.850 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 39.071 38.460 0.039 0.000 1.171 124 Y HN 0.007 nan 8.280 nan 0.000 0.540 125 E N 0.508 120.840 120.200 0.220 0.000 2.113 125 E HA 0.058 4.409 4.350 0.000 0.000 0.273 125 E C -0.284 176.435 176.600 0.199 0.000 0.924 125 E CA -0.601 55.910 56.400 0.186 0.000 0.764 125 E CB 0.901 30.694 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 2.402 60.531 58.100 0.048 0.000 1.107 126 Y CB -0.359 38.124 38.460 0.038 0.000 0.932 126 Y HN 0.411 nan 8.280 nan 0.000 0.500 127 S N -0.035 115.860 115.700 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 0.759 59.072 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 1.337 121.816 120.400 0.132 0.000 2.277 128 D HA 0.095 4.735 4.640 0.000 0.000 0.208 128 D C 1.310 177.662 176.300 0.086 0.000 0.962 128 D CA 0.529 54.577 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 0.703 177.759 176.870 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 0.769 120.812 119.914 0.215 0.000 2.356 130 V HA 0.094 4.214 4.120 0.000 0.000 0.258 130 V C -0.137 176.077 176.094 0.200 0.000 1.065 130 V CA -0.465 61.944 62.300 0.181 0.000 0.935 130 V CB -0.207 31.676 31.823 0.100 0.000 1.061 130 V HN 0.030 nan 8.190 nan 0.000 0.484 131 Y N 4.510 124.808 120.300 -0.005 0.000 2.379 131 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 131 Y C 1.097 177.001 175.900 0.007 0.000 1.238 131 Y CA 0.584 58.691 58.100 0.012 0.000 1.405 131 Y CB 0.993 39.465 38.460 0.020 0.000 1.310 131 Y HN 0.692 nan 8.280 nan 0.000 0.569 132 G N 0.934 109.809 108.800 0.126 0.000 2.735 132 G HA2 0.277 4.237 3.960 0.000 0.000 0.301 132 G HA3 0.277 4.237 3.960 0.000 0.000 0.301 132 G C 0.374 175.373 174.900 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 -0.138 4.183 4.320 0.000 0.000 0.206 133 K C 1.965 178.648 176.600 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 32.709 32.500 0.187 0.000 0.721 133 K HN 0.580 nan 8.250 nan 0.000 0.447 134 E N 0.131 120.393 120.200 0.103 0.000 2.435 134 E HA -0.141 4.209 4.350 0.000 0.000 0.195 134 E C 0.508 177.153 176.600 0.075 0.000 1.029 134 E CA 0.795 57.240 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 0.308 120.763 120.400 0.092 0.000 2.333 135 D HA 0.114 4.755 4.640 0.000 0.000 0.208 135 D C 1.544 177.977 176.300 0.223 0.000 0.984 135 D CA 0.633 54.697 54.000 0.108 0.000 0.873 135 D CB 0.261 41.071 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 0.039 176.432 176.300 0.156 0.000 1.057 136 M CA -0.351 55.075 55.300 0.210 0.000 1.079 136 M CB 1.032 33.764 32.600 0.220 0.000 1.547 136 M HN -0.175 nan 8.290 nan 0.000 0.549 137 L N 1.206 122.503 121.223 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 -0.878 119.105 119.914 0.114 0.000 2.407 138 V HA -0.209 3.911 4.120 0.000 0.000 0.248 138 V C 1.673 177.851 176.094 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 30.926 31.823 0.132 0.000 0.662 138 V HN 0.902 nan 8.190 nan 0.000 0.455 139 D N 1.015 121.463 120.400 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 1.027 55.053 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 1.148 121.111 119.914 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 0.022 62.375 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 6.769 126.715 119.914 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 0.532 32.335 31.823 -0.033 0.000 1.028 141 V HN 1.412 nan 8.190 nan 0.000 0.436 142 G N 2.887 111.759 108.800 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 -0.438 174.563 174.900 0.168 0.000 1.391 142 G CA -0.273 44.893 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 4.919 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 62.673 62.100 0.254 0.000 0.966 143 T CB 1.816 70.835 68.868 0.252 0.000 1.072 143 T HN 0.716 nan 8.240 nan 0.000 0.538 144 K N 0.830 121.306 120.400 0.126 0.000 1.987 144 K HA -0.069 4.252 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 1.832 58.053 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 64.684 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 -0.306 119.516 119.800 0.037 0.000 2.061 146 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 146 Q C 2.563 178.576 176.000 0.022 0.000 0.984 146 Q CA 1.533 57.351 55.803 0.024 0.000 0.846 146 Q CB -0.243 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 0.002 120.516 120.500 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 1.041 57.151 56.100 0.017 0.000 0.973 147 R CB -0.224 30.087 30.300 0.018 0.000 0.869 147 R HN 0.168 nan 8.270 nan 0.000 0.440 148 R N 1.482 121.990 120.500 0.015 0.000 2.081 148 R HA -0.199 4.142 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 58.155 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 0.257 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 1.140 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 -0.072 4.248 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 53.034 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 4.307 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 57.527 56.287 0.009 0.000 0.947 151 K CB -0.147 32.358 32.500 0.009 0.000 0.744 151 K HN 0.513 nan 8.250 nan 0.000 0.442 152 R N -0.316 120.191 120.500 0.011 0.000 2.346 152 R HA 0.055 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 1.071 57.176 56.100 0.009 0.000 1.116 152 R CB 0.039 30.346 30.300 0.011 0.000 1.003 152 R HN 0.023 nan 8.270 nan 0.000 0.482 153 T N -1.055 113.504 114.554 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 62.429 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 2.270 111.072 108.800 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 0.626 45.727 45.100 0.002 0.000 0.769 154 G HN 0.479 nan 8.290 nan 0.000 0.507 155 K N 0.562 120.962 120.400 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 -0.884 176.406 177.300 -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 -0.753 119.148 119.914 -0.021 0.000 2.555 157 V HA 0.295 4.415 4.120 0.000 0.000 0.286 157 V C 0.259 176.323 176.094 -0.051 0.000 1.044 157 V CA -0.156 62.127 62.300 -0.029 0.000 1.026 157 V CB 0.302 32.112 31.823 -0.022 0.000 0.981 157 V HN 0.302 nan 8.190 nan 0.000 0.480 158 K N 3.967 124.331 120.400 -0.061 0.000 2.389 158 K HA 0.532 4.852 4.320 0.000 0.000 0.261 158 K C -0.481 176.036 176.600 -0.140 0.000 1.014 158 K CA -0.628 55.605 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 0.067 119.844 119.914 -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 2.108 110.705 108.800 -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 -1.177 119.180 120.300 0.094 0.000 2.633 161 Y HA 0.791 5.341 4.550 0.000 0.000 0.339 161 Y C -0.668 175.241 175.900 0.016 0.000 1.045 161 Y CA -2.714 55.450 58.100 0.107 0.000 1.098 161 Y CB 1.448 40.029 38.460 0.203 0.000 1.296 161 Y HN 0.277 nan 8.280 nan 0.000 0.494 162 V N -0.383 119.678 119.914 0.246 0.000 3.012 162 V HA 0.916 5.036 4.120 0.000 0.000 0.307 162 V C -1.067 175.021 176.094 -0.010 0.000 1.166 162 V CA -0.778 61.596 62.300 0.122 0.000 0.974 162 V CB 0.964 32.801 31.823 0.023 0.000 1.040 162 V HN 1.377 nan 8.190 nan 0.000 0.428 163 V N 0.247 120.117 119.914 -0.074 0.000 2.876 163 V HA 0.725 4.845 4.120 0.000 0.000 0.312 163 V C -1.874 174.124 176.094 -0.161 0.000 1.085 163 V CA -1.687 60.471 62.300 -0.237 0.000 0.945 163 V CB 1.847 33.366 31.823 -0.506 0.000 1.017 163 V HN 0.623 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 1.835 64.841 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 -3.999 116.312 120.300 0.020 0.000 2.810 165 Y HA 0.421 4.971 4.550 0.000 0.000 0.355 165 Y C -1.164 174.811 175.900 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 0.596 120.805 119.914 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 -1.148 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 3.613 124.364 120.500 0.418 0.000 2.802 167 R HA 0.076 4.416 4.340 0.000 0.000 0.264 167 R C -1.621 174.780 176.300 0.169 0.000 0.996 167 R CA -0.464 55.808 56.100 0.286 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 -0.112 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 1.154 64.286 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 4.522 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 1.461 121.700 120.200 0.064 0.000 2.603 171 E HA 0.201 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 0.493 nan 8.360 nan 0.000 0.498 172 G N 4.887 113.755 108.800 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 44.819 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 0.274 4.801 4.527 0.000 0.000 0.296 173 F C 1.037 176.903 175.800 0.109 0.000 1.210 173 F CA 0.569 58.609 58.000 0.067 0.000 0.870 173 F CB -0.336 38.690 39.000 0.043 0.000 1.105 173 F HN 0.152 nan 8.300 nan 0.000 0.580 174 K N 4.948 125.242 120.400 -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 0.150 56.360 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 4.068 126.868 122.820 -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 0.928 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 0.719 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 4.451 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 0.657 57.072 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