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 2j3w_1_F DATA FIRST_RESID 22 DATA SEQUENCE TEVSVSAFAL LFSEMVQYCQ SRVYSVSELQ ARLADMGQGV GASLLDVLVM DATA SEQUENCE REKNGKRETK VLNILLFIKV NVWKALFGKE ADKLEQANDD DKTYYIIEKE DATA SEQUENCE PLINAYISVP KENSTLNCAA FTGGIVEAIL THSGFPAKVT VHWHKGTTLM DATA SEQUENCE IKFDESVIAR DKALDGR 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.699 174.700 -0.002 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 23 E N 1.387 121.588 120.200 0.001 0.000 2.187 23 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 23 E C -1.022 175.583 176.600 0.009 0.000 0.896 23 E CA -0.591 55.810 56.400 0.003 0.000 0.766 23 E CB 2.478 32.180 29.700 0.004 0.000 1.142 23 E HN 0.358 nan 8.360 nan 0.000 0.408 24 V N 1.880 121.801 119.914 0.012 0.000 2.495 24 V HA 0.189 4.309 4.120 -0.000 0.000 0.298 24 V C 0.483 176.598 176.094 0.036 0.000 1.031 24 V CA -0.801 61.514 62.300 0.023 0.000 0.871 24 V CB 1.906 33.745 31.823 0.028 0.000 0.988 24 V HN 0.700 nan 8.190 nan 0.000 0.432 25 S N 3.467 119.191 115.700 0.039 0.000 2.563 25 S HA 0.022 4.492 4.470 -0.000 0.000 0.294 25 S C 1.280 175.929 174.600 0.081 0.000 1.279 25 S CA -0.218 58.012 58.200 0.051 0.000 1.069 25 S CB 0.886 64.111 63.200 0.043 0.000 0.828 25 S HN 0.521 nan 8.310 nan 0.000 0.497 26 V N 5.428 125.401 119.914 0.098 0.000 2.469 26 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 26 V C 2.539 178.744 176.094 0.184 0.000 1.064 26 V CA 2.311 64.710 62.300 0.165 0.000 1.066 26 V CB -1.079 30.843 31.823 0.165 0.000 0.667 26 V HN 0.926 nan 8.190 nan 0.000 0.461 27 S N 0.194 115.966 115.700 0.121 0.000 2.399 27 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 27 S C 2.259 176.902 174.600 0.070 0.000 1.022 27 S CA 1.266 59.523 58.200 0.096 0.000 0.983 27 S CB -0.460 62.778 63.200 0.062 0.000 0.803 27 S HN 0.676 nan 8.310 nan 0.000 0.480 28 A N 1.555 124.417 122.820 0.069 0.000 1.859 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 28 A C 1.891 179.491 177.584 0.027 0.000 1.198 28 A CA 1.825 53.887 52.037 0.042 0.000 0.629 28 A CB -1.128 17.902 19.000 0.051 0.000 0.830 28 A HN 0.496 nan 8.150 nan 0.000 0.446 29 F N 0.992 120.895 119.950 -0.079 0.000 2.126 29 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 29 F C 2.538 178.240 175.800 -0.163 0.000 1.096 29 F CA 1.345 59.242 58.000 -0.171 0.000 1.255 29 F CB -0.535 38.272 39.000 -0.322 0.000 0.997 29 F HN 0.266 nan 8.300 nan 0.000 0.479 30 A N 0.723 123.495 122.820 -0.080 0.000 1.883 30 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 30 A C 2.297 179.812 177.584 -0.114 0.000 1.186 30 A CA 2.076 54.069 52.037 -0.073 0.000 0.624 30 A CB -1.272 17.790 19.000 0.103 0.000 0.822 30 A HN 0.507 nan 8.150 nan 0.000 0.444 31 L N -0.801 120.370 121.223 -0.086 0.000 2.017 31 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 31 L C 2.630 179.410 176.870 -0.150 0.000 1.073 31 L CA 1.121 55.908 54.840 -0.088 0.000 0.745 31 L CB -0.575 41.452 42.059 -0.054 0.000 0.894 31 L HN 0.440 nan 8.230 nan 0.000 0.432 32 L N -0.821 120.280 121.223 -0.202 0.000 2.017 32 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 32 L C 2.639 179.312 176.870 -0.328 0.000 1.073 32 L CA 1.878 56.572 54.840 -0.242 0.000 0.745 32 L CB -0.348 41.568 42.059 -0.239 0.000 0.894 32 L HN 0.204 nan 8.230 nan 0.000 0.432 33 F N 0.269 119.818 119.950 -0.669 0.000 2.102 33 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 33 F C 2.959 178.525 175.800 -0.390 0.000 1.105 33 F CA 1.815 59.397 58.000 -0.696 0.000 1.239 33 F CB -0.505 37.889 39.000 -1.010 0.000 0.991 33 F HN 0.076 nan 8.300 nan 0.000 0.474 34 S N -0.240 115.298 115.700 -0.269 0.000 2.370 34 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 34 S C 2.119 176.571 174.600 -0.247 0.000 1.033 34 S CA 1.532 59.598 58.200 -0.223 0.000 1.011 34 S CB -0.448 62.698 63.200 -0.090 0.000 0.852 34 S HN 0.410 nan 8.310 nan 0.000 0.457 35 E N 0.720 120.791 120.200 -0.215 0.000 2.150 35 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 35 E C 2.008 178.503 176.600 -0.176 0.000 0.985 35 E CA 0.934 57.237 56.400 -0.162 0.000 0.814 35 E CB -0.309 29.309 29.700 -0.137 0.000 0.752 35 E HN 0.624 nan 8.360 nan 0.000 0.466 36 M N -0.411 119.010 119.600 -0.299 0.000 2.132 36 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 36 M C 2.351 178.481 176.300 -0.282 0.000 1.065 36 M CA 0.907 56.035 55.300 -0.286 0.000 1.122 36 M CB -0.202 32.139 32.600 -0.433 0.000 1.365 36 M HN -0.065 nan 8.290 nan 0.000 0.411 37 V N 0.344 119.968 119.914 -0.483 0.000 2.295 37 V HA -0.314 3.805 4.120 -0.000 0.000 0.246 37 V C 2.333 178.312 176.094 -0.193 0.000 1.049 37 V CA 2.098 64.172 62.300 -0.376 0.000 1.024 37 V CB -0.830 30.744 31.823 -0.415 0.000 0.648 37 V HN 0.539 nan 8.190 nan 0.000 0.447 38 Q N -1.174 118.532 119.800 -0.157 0.000 2.096 38 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 38 Q C 2.225 178.184 176.000 -0.068 0.000 0.982 38 Q CA 2.429 58.176 55.803 -0.093 0.000 0.850 38 Q CB -0.282 28.412 28.738 -0.073 0.000 0.901 38 Q HN 0.793 nan 8.270 nan 0.000 0.422 39 Y N -0.262 119.950 120.300 -0.147 0.000 2.200 39 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 39 Y C 2.176 178.009 175.900 -0.112 0.000 1.137 39 Y CA 1.497 59.525 58.100 -0.120 0.000 1.163 39 Y CB -0.564 37.823 38.460 -0.121 0.000 0.988 39 Y HN 0.218 nan 8.280 nan 0.000 0.518 40 C N 0.830 120.026 119.300 -0.174 0.000 2.425 40 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 40 C C 2.634 177.477 174.990 -0.245 0.000 1.280 40 C CA 1.366 60.247 59.018 -0.228 0.000 1.744 40 C CB -1.076 26.610 27.740 -0.088 0.000 1.989 40 C HN 0.641 nan 8.230 nan 0.000 0.491 41 Q N 0.936 120.621 119.800 -0.192 0.000 2.050 41 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 41 Q C 2.362 178.240 176.000 -0.203 0.000 0.980 41 Q CA 2.007 57.715 55.803 -0.159 0.000 0.840 41 Q CB -0.433 28.238 28.738 -0.111 0.000 0.898 41 Q HN 0.842 nan 8.270 nan 0.000 0.424 42 S N 0.564 116.122 115.700 -0.237 0.000 2.488 42 S HA -0.141 4.328 4.470 -0.000 0.000 0.246 42 S C 1.324 175.749 174.600 -0.292 0.000 0.992 42 S CA 0.917 58.973 58.200 -0.239 0.000 0.963 42 S CB -0.129 62.934 63.200 -0.227 0.000 0.754 42 S HN 0.303 nan 8.310 nan 0.000 0.519 43 R N -0.153 120.140 120.500 -0.346 0.000 2.629 43 R HA 0.513 4.853 4.340 -0.000 0.000 0.386 43 R C -1.084 175.032 176.300 -0.306 0.000 1.071 43 R CA -0.138 55.764 56.100 -0.329 0.000 1.104 43 R CB 1.111 31.197 30.300 -0.358 0.000 1.370 43 R HN 0.242 nan 8.270 nan 0.000 0.574 44 V N 0.189 119.921 119.914 -0.302 0.000 2.925 44 V HA 0.199 4.319 4.120 -0.000 0.000 0.311 44 V C -0.267 175.673 176.094 -0.256 0.000 1.104 44 V CA -0.704 61.449 62.300 -0.245 0.000 0.954 44 V CB 2.147 33.899 31.823 -0.119 0.000 1.022 44 V HN 0.113 nan 8.190 nan 0.000 0.427 45 Y N 1.580 121.863 120.300 -0.029 0.000 2.365 45 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 45 Y C 1.430 177.324 175.900 -0.010 0.000 1.119 45 Y CA 0.846 58.935 58.100 -0.019 0.000 1.203 45 Y CB 0.338 38.791 38.460 -0.012 0.000 1.026 45 Y HN 0.694 nan 8.280 nan 0.000 0.549 46 S N -2.332 113.453 115.700 0.143 0.000 2.661 46 S HA 0.342 4.812 4.470 -0.000 0.000 0.285 46 S C 0.533 175.167 174.600 0.057 0.000 1.138 46 S CA -0.569 57.686 58.200 0.091 0.000 0.855 46 S CB 1.520 64.775 63.200 0.092 0.000 1.136 46 S HN -0.167 nan 8.310 nan 0.000 0.484 47 V N 1.485 121.432 119.914 0.056 0.000 2.469 47 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 47 V C 2.773 178.894 176.094 0.044 0.000 1.064 47 V CA 2.464 64.794 62.300 0.051 0.000 1.066 47 V CB -1.047 30.819 31.823 0.072 0.000 0.667 47 V HN 0.979 nan 8.190 nan 0.000 0.461 48 S N -0.484 115.246 115.700 0.050 0.000 2.348 48 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 48 S C 1.983 176.606 174.600 0.038 0.000 1.033 48 S CA 1.993 60.219 58.200 0.043 0.000 1.010 48 S CB -0.204 63.025 63.200 0.050 0.000 0.891 48 S HN 0.747 nan 8.310 nan 0.000 0.442 49 E N 0.447 120.674 120.200 0.045 0.000 2.077 49 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 49 E C 2.112 178.724 176.600 0.021 0.000 0.989 49 E CA 1.205 57.628 56.400 0.038 0.000 0.800 49 E CB -0.338 29.391 29.700 0.048 0.000 0.746 49 E HN 0.389 nan 8.360 nan 0.000 0.452 50 L N 1.683 122.913 121.223 0.012 0.000 1.997 50 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 50 L C 2.130 179.011 176.870 0.018 0.000 1.074 50 L CA 1.953 56.791 54.840 -0.003 0.000 0.763 50 L CB -0.488 41.567 42.059 -0.007 0.000 0.890 50 L HN 0.082 nan 8.230 nan 0.000 0.434 51 Q N -0.728 119.089 119.800 0.028 0.000 2.124 51 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 51 Q C 2.271 178.302 176.000 0.051 0.000 0.977 51 Q CA 1.612 57.439 55.803 0.041 0.000 0.850 51 Q CB -0.407 28.339 28.738 0.013 0.000 0.901 51 Q HN 0.733 nan 8.270 nan 0.000 0.429 52 A N 1.281 124.124 122.820 0.039 0.000 1.877 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 52 A C 2.024 179.642 177.584 0.057 0.000 1.186 52 A CA 1.419 53.481 52.037 0.043 0.000 0.620 52 A CB -0.437 18.584 19.000 0.036 0.000 0.822 52 A HN 0.195 nan 8.150 nan 0.000 0.443 53 R N -0.732 119.799 120.500 0.051 0.000 2.081 53 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 53 R C 2.110 178.474 176.300 0.106 0.000 1.131 53 R CA 1.444 57.580 56.100 0.061 0.000 0.960 53 R CB -0.487 29.832 30.300 0.031 0.000 0.856 53 R HN 0.548 nan 8.270 nan 0.000 0.436 54 L N -0.110 121.188 121.223 0.124 0.000 2.046 54 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 54 L C 2.660 179.713 176.870 0.305 0.000 1.077 54 L CA 1.307 56.291 54.840 0.241 0.000 0.747 54 L CB -0.604 41.600 42.059 0.242 0.000 0.896 54 L HN 0.258 nan 8.230 nan 0.000 0.432 55 A N -0.225 122.700 122.820 0.174 0.000 1.940 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 55 A C 1.972 179.598 177.584 0.071 0.000 1.176 55 A CA 1.969 54.066 52.037 0.099 0.000 0.631 55 A CB -0.533 18.503 19.000 0.060 0.000 0.814 55 A HN 0.413 nan 8.150 nan 0.000 0.446 56 D N -0.252 120.202 120.400 0.089 0.000 2.104 56 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 56 D C 2.050 178.403 176.300 0.088 0.000 0.994 56 D CA 1.721 55.767 54.000 0.077 0.000 0.830 56 D CB -0.313 40.533 40.800 0.077 0.000 0.959 56 D HN 0.517 nan 8.370 nan 0.000 0.452 57 M N 0.526 120.218 119.600 0.153 0.000 2.159 57 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 57 M C 2.415 178.798 176.300 0.139 0.000 1.063 57 M CA 1.495 56.919 55.300 0.205 0.000 1.110 57 M CB -0.458 32.340 32.600 0.331 0.000 1.374 57 M HN -0.003 nan 8.290 nan 0.000 0.411 58 G N -0.083 108.693 108.800 -0.040 0.000 2.422 58 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 58 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 58 G C 1.426 176.168 174.900 -0.264 0.000 1.146 58 G CA 0.376 45.142 45.100 -0.557 0.000 0.769 58 G HN 0.496 nan 8.290 nan 0.000 0.547 59 Q N 0.102 119.842 119.800 -0.101 0.000 2.170 59 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 59 Q C 2.792 178.776 176.000 -0.028 0.000 0.976 59 Q CA 1.025 56.807 55.803 -0.035 0.000 0.858 59 Q CB -0.294 28.461 28.738 0.028 0.000 0.907 59 Q HN 0.479 nan 8.270 nan 0.000 0.433 60 G N 0.771 109.561 108.800 -0.016 0.000 2.402 60 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 60 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 60 G C 1.542 176.419 174.900 -0.039 0.000 1.162 60 G CA 0.962 46.057 45.100 -0.009 0.000 0.777 60 G HN 0.366 nan 8.290 nan 0.000 0.539 61 V N 0.395 120.278 119.914 -0.052 0.000 2.548 61 V HA 0.171 4.291 4.120 -0.000 0.000 0.249 61 V C 2.542 178.576 176.094 -0.099 0.000 1.055 61 V CA 2.108 64.372 62.300 -0.059 0.000 1.065 61 V CB -0.684 31.117 31.823 -0.037 0.000 0.681 61 V HN 0.257 nan 8.190 nan 0.000 0.462 62 G N 0.019 108.744 108.800 -0.125 0.000 2.421 62 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 62 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 62 G C 1.797 176.634 174.900 -0.106 0.000 1.171 62 G CA 1.153 46.192 45.100 -0.102 0.000 0.775 62 G HN 0.900 nan 8.290 nan 0.000 0.543 63 A N 0.883 123.602 122.820 -0.169 0.000 1.917 63 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 63 A C 2.711 180.148 177.584 -0.245 0.000 1.182 63 A CA 2.559 54.369 52.037 -0.380 0.000 0.633 63 A CB -0.596 18.154 19.000 -0.417 0.000 0.819 63 A HN 0.357 nan 8.150 nan 0.000 0.448 64 S N -0.688 114.931 115.700 -0.135 0.000 2.362 64 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 64 S C 1.770 176.339 174.600 -0.051 0.000 1.032 64 S CA 1.029 59.181 58.200 -0.080 0.000 0.973 64 S CB -0.443 62.727 63.200 -0.052 0.000 0.849 64 S HN 0.343 nan 8.310 nan 0.000 0.465 65 L N 2.282 123.476 121.223 -0.049 0.000 2.043 65 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 65 L C 2.104 178.990 176.870 0.026 0.000 1.075 65 L CA 1.355 56.180 54.840 -0.025 0.000 0.752 65 L CB -0.839 41.189 42.059 -0.053 0.000 0.891 65 L HN 0.320 nan 8.230 nan 0.000 0.432 66 L N -0.705 120.541 121.223 0.038 0.000 1.965 66 L HA -0.405 3.935 4.340 -0.000 0.000 0.226 66 L C 2.139 179.062 176.870 0.089 0.000 1.083 66 L CA 2.529 57.435 54.840 0.110 0.000 0.790 66 L CB -0.552 41.547 42.059 0.066 0.000 0.898 66 L HN 0.372 nan 8.230 nan 0.000 0.439 67 D N -1.156 119.263 120.400 0.031 0.000 2.104 67 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 67 D C 2.080 178.399 176.300 0.031 0.000 0.994 67 D CA 1.482 55.494 54.000 0.021 0.000 0.830 67 D CB -0.279 40.523 40.800 0.004 0.000 0.959 67 D HN 0.205 nan 8.370 nan 0.000 0.452 68 V N 0.402 120.332 119.914 0.027 0.000 2.343 68 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 68 V C 2.105 178.228 176.094 0.048 0.000 1.051 68 V CA 1.395 63.710 62.300 0.025 0.000 1.036 68 V CB -0.264 31.564 31.823 0.008 0.000 0.654 68 V HN 0.261 nan 8.190 nan 0.000 0.451 69 L N -1.092 120.181 121.223 0.084 0.000 2.056 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 69 L C 2.466 179.449 176.870 0.189 0.000 1.078 69 L CA 1.308 56.228 54.840 0.133 0.000 0.749 69 L CB -0.540 41.621 42.059 0.171 0.000 0.901 69 L HN 0.207 nan 8.230 nan 0.000 0.433 70 V N -0.632 119.392 119.914 0.182 0.000 2.343 70 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 70 V C 2.337 178.456 176.094 0.042 0.000 1.051 70 V CA 1.584 63.928 62.300 0.074 0.000 1.036 70 V CB -0.337 31.446 31.823 -0.068 0.000 0.654 70 V HN 0.364 nan 8.190 nan 0.000 0.451 71 M N -0.961 118.659 119.600 0.035 0.000 2.562 71 M HA 0.016 4.496 4.480 -0.000 0.000 0.257 71 M C 1.952 178.268 176.300 0.026 0.000 1.099 71 M CA 1.320 56.633 55.300 0.021 0.000 1.099 71 M CB -0.688 31.920 32.600 0.013 0.000 1.427 71 M HN 0.211 nan 8.290 nan 0.000 0.489 72 R N -0.479 120.045 120.500 0.040 0.000 2.103 72 R HA 0.055 4.395 4.340 -0.000 0.000 0.212 72 R C 1.098 177.422 176.300 0.041 0.000 1.107 72 R CA 0.849 56.969 56.100 0.035 0.000 1.025 72 R CB 0.162 30.481 30.300 0.031 0.000 0.929 72 R HN 0.300 nan 8.270 nan 0.000 0.456 73 E N 0.737 120.976 120.200 0.066 0.000 2.463 73 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 73 E C -0.714 175.930 176.600 0.072 0.000 1.041 73 E CA 0.180 56.622 56.400 0.070 0.000 0.879 73 E CB 0.616 30.370 29.700 0.091 0.000 0.997 73 E HN 0.272 nan 8.360 nan 0.000 0.478 74 K N -0.207 120.228 120.400 0.058 0.000 2.642 74 K HA 0.334 4.654 4.320 -0.000 0.000 0.290 74 K C -1.374 175.237 176.600 0.017 0.000 1.006 74 K CA -0.794 55.515 56.287 0.036 0.000 0.869 74 K CB 1.143 33.663 32.500 0.034 0.000 1.499 74 K HN -0.175 nan 8.250 nan 0.000 0.403 75 N N -0.030 118.673 118.700 0.006 0.000 2.504 75 N HA 0.297 5.037 4.740 -0.000 0.000 0.280 75 N C -0.087 175.418 175.510 -0.008 0.000 1.052 75 N CA 0.192 53.242 53.050 0.001 0.000 0.887 75 N CB 1.494 39.983 38.487 0.004 0.000 1.323 75 N HN 0.970 nan 8.380 nan 0.000 0.509 76 G N 2.337 111.129 108.800 -0.013 0.000 2.179 76 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 76 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 76 G C 0.041 174.926 174.900 -0.026 0.000 1.010 76 G CA 0.273 45.363 45.100 -0.018 0.000 0.736 76 G HN 0.545 nan 8.290 nan 0.000 0.513 77 K N 0.197 120.575 120.400 -0.037 0.000 2.253 77 K HA 0.477 4.797 4.320 -0.000 0.000 0.277 77 K C 0.169 176.722 176.600 -0.078 0.000 1.053 77 K CA -0.849 55.409 56.287 -0.048 0.000 0.892 77 K CB 0.443 32.916 32.500 -0.045 0.000 1.102 77 K HN 0.213 nan 8.250 nan 0.000 0.469 78 R N 4.354 124.819 120.500 -0.059 0.000 2.275 78 R HA 0.099 4.439 4.340 -0.000 0.000 0.326 78 R C -0.582 175.699 176.300 -0.032 0.000 0.973 78 R CA -0.582 55.483 56.100 -0.058 0.000 0.854 78 R CB 0.738 31.016 30.300 -0.036 0.000 1.156 78 R HN 0.634 nan 8.270 nan 0.000 0.487 79 E N 1.975 122.151 120.200 -0.041 0.000 2.437 79 E HA -0.045 4.304 4.350 -0.000 0.000 0.263 79 E C 0.628 177.317 176.600 0.148 0.000 1.030 79 E CA 0.609 57.024 56.400 0.025 0.000 0.934 79 E CB 1.159 30.843 29.700 -0.027 0.000 0.943 79 E HN 0.751 nan 8.360 nan 0.000 0.444 80 T N -1.279 113.358 114.554 0.138 0.000 3.016 80 T HA 0.204 4.554 4.350 -0.000 0.000 0.271 80 T C 0.253 175.066 174.700 0.188 0.000 0.968 80 T CA -0.328 61.849 62.100 0.129 0.000 0.891 80 T CB 0.484 69.364 68.868 0.019 0.000 1.149 80 T HN 0.031 nan 8.240 nan 0.000 0.524 81 K N 0.875 121.375 120.400 0.167 0.000 2.156 81 K HA 0.693 5.013 4.320 -0.000 0.000 0.254 81 K C 0.867 177.461 176.600 -0.010 0.000 0.950 81 K CA -0.679 55.662 56.287 0.090 0.000 0.849 81 K CB 1.989 34.494 32.500 0.007 0.000 1.100 81 K HN -0.191 nan 8.250 nan 0.000 0.434 82 V N 1.999 121.860 119.914 -0.089 0.000 2.287 82 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 82 V C 2.026 177.872 176.094 -0.414 0.000 1.053 82 V CA 1.679 63.723 62.300 -0.425 0.000 1.027 82 V CB -0.534 30.997 31.823 -0.486 0.000 0.646 82 V HN 0.680 nan 8.190 nan 0.000 0.447 83 L N 0.180 121.261 121.223 -0.237 0.000 2.013 83 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 83 L C 2.399 179.185 176.870 -0.140 0.000 1.073 83 L CA 2.374 57.115 54.840 -0.166 0.000 0.753 83 L CB -0.534 41.485 42.059 -0.066 0.000 0.890 83 L HN 0.519 nan 8.230 nan 0.000 0.432 84 N N -0.326 118.303 118.700 -0.118 0.000 2.084 84 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 84 N C 1.778 177.235 175.510 -0.088 0.000 1.030 84 N CA 1.198 54.204 53.050 -0.074 0.000 0.849 84 N CB -0.102 38.355 38.487 -0.049 0.000 1.012 84 N HN 0.232 nan 8.380 nan 0.000 0.423 85 I N 1.706 122.132 120.570 -0.241 0.000 2.361 85 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 85 I C 1.899 177.957 176.117 -0.099 0.000 1.133 85 I CA 0.956 62.100 61.300 -0.261 0.000 1.413 85 I CB -0.121 37.377 38.000 -0.837 0.000 1.073 85 I HN 0.149 nan 8.210 nan 0.000 0.424 86 L N -0.886 120.236 121.223 -0.170 0.000 2.093 86 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 86 L C 2.399 179.250 176.870 -0.031 0.000 1.085 86 L CA 1.133 55.917 54.840 -0.094 0.000 0.755 86 L CB -0.498 41.450 42.059 -0.185 0.000 0.904 86 L HN 0.246 nan 8.230 nan 0.000 0.435 87 L N -1.449 119.763 121.223 -0.019 0.000 2.093 87 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 87 L C 2.526 179.437 176.870 0.068 0.000 1.085 87 L CA 0.906 55.754 54.840 0.013 0.000 0.755 87 L CB -0.520 41.547 42.059 0.014 0.000 0.904 87 L HN 0.191 nan 8.230 nan 0.000 0.435 88 F N 0.870 120.794 119.950 -0.044 0.000 2.202 88 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 88 F C 2.229 178.045 175.800 0.025 0.000 1.082 88 F CA 1.393 59.385 58.000 -0.013 0.000 1.313 88 F CB -0.026 38.956 39.000 -0.030 0.000 1.024 88 F HN -0.088 nan 8.300 nan 0.000 0.495 89 I N 0.585 121.123 120.570 -0.054 0.000 2.277 89 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 89 I C 2.407 178.533 176.117 0.015 0.000 1.094 89 I CA 1.286 62.547 61.300 -0.065 0.000 1.393 89 I CB -1.435 36.600 38.000 0.058 0.000 1.078 89 I HN 0.179 nan 8.210 nan 0.000 0.417 90 K N 0.777 121.156 120.400 -0.036 0.000 2.147 90 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 90 K C 1.754 178.330 176.600 -0.039 0.000 1.049 90 K CA 1.273 57.494 56.287 -0.109 0.000 0.936 90 K CB 0.332 32.758 32.500 -0.124 0.000 0.722 90 K HN 0.142 nan 8.250 nan 0.000 0.446 91 V N 0.860 120.764 119.914 -0.015 0.000 2.988 91 V HA -0.097 4.023 4.120 -0.000 0.000 0.223 91 V C 1.793 177.881 176.094 -0.011 0.000 1.144 91 V CA 0.714 63.019 62.300 0.008 0.000 1.242 91 V CB -0.723 31.105 31.823 0.009 0.000 1.073 91 V HN 0.282 nan 8.190 nan 0.000 0.508 92 N N 1.189 119.822 118.700 -0.111 0.000 2.007 92 N HA -0.184 4.556 4.740 -0.000 0.000 0.197 92 N C 1.821 177.179 175.510 -0.254 0.000 1.050 92 N CA 2.035 54.965 53.050 -0.199 0.000 0.856 92 N CB -0.567 37.726 38.487 -0.324 0.000 1.050 92 N HN 0.311 nan 8.380 nan 0.000 0.423 93 V N 0.906 120.568 119.914 -0.420 0.000 2.295 93 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 93 V C 2.201 178.245 176.094 -0.085 0.000 1.049 93 V CA 1.347 63.479 62.300 -0.279 0.000 1.024 93 V CB -0.648 31.013 31.823 -0.270 0.000 0.648 93 V HN 0.474 nan 8.190 nan 0.000 0.447 94 W N 0.973 122.201 121.300 -0.120 0.000 2.338 94 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 94 W C 2.524 179.055 176.519 0.021 0.000 1.212 94 W CA 1.986 59.364 57.345 0.055 0.000 1.264 94 W CB -0.122 29.398 29.460 0.100 0.000 1.142 94 W HN 0.275 nan 8.180 nan 0.000 0.512 95 K N -0.153 120.335 120.400 0.146 0.000 2.057 95 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 95 K C 2.194 178.741 176.600 -0.088 0.000 1.049 95 K CA 1.568 57.880 56.287 0.041 0.000 0.931 95 K CB -0.533 31.985 32.500 0.030 0.000 0.714 95 K HN 0.013 nan 8.250 nan 0.000 0.440 96 A N 0.688 123.423 122.820 -0.143 0.000 1.972 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 96 A C 1.883 179.272 177.584 -0.324 0.000 1.169 96 A CA 1.324 53.244 52.037 -0.196 0.000 0.635 96 A CB -0.209 18.681 19.000 -0.183 0.000 0.810 96 A HN 0.077 nan 8.150 nan 0.000 0.446 97 L N -2.634 118.274 121.223 -0.524 0.000 2.221 97 L HA 0.220 4.560 4.340 -0.000 0.000 0.202 97 L C 1.197 177.399 176.870 -1.114 0.000 1.074 97 L CA 1.538 55.803 54.840 -0.957 0.000 0.795 97 L CB -0.824 40.322 42.059 -1.522 0.000 0.960 97 L HN 0.459 nan 8.230 nan 0.000 0.458 98 F N -1.163 118.566 119.950 -0.369 0.000 2.683 98 F HA 0.456 4.983 4.527 -0.000 0.000 0.306 98 F C 1.579 177.249 175.800 -0.218 0.000 1.102 98 F CA 0.098 57.868 58.000 -0.383 0.000 1.244 98 F CB -0.261 38.488 39.000 -0.419 0.000 1.029 98 F HN 0.088 nan 8.300 nan 0.000 0.545 99 G N 1.817 110.582 108.800 -0.059 0.000 2.258 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.274 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.274 99 G C 0.102 175.031 174.900 0.049 0.000 1.021 99 G CA 0.929 46.018 45.100 -0.018 0.000 0.798 99 G HN 0.493 nan 8.290 nan 0.000 0.507 100 K N -0.411 120.068 120.400 0.133 0.000 2.546 100 K HA 0.488 4.808 4.320 -0.000 0.000 0.264 100 K C -0.550 176.234 176.600 0.307 0.000 0.937 100 K CA -0.839 55.557 56.287 0.181 0.000 0.833 100 K CB 1.482 34.087 32.500 0.174 0.000 1.378 100 K HN 0.145 nan 8.250 nan 0.000 0.432 101 E N 1.918 122.230 120.200 0.186 0.000 2.366 101 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 101 E C -0.629 175.980 176.600 0.014 0.000 1.051 101 E CA -0.423 56.057 56.400 0.133 0.000 0.884 101 E CB 1.082 30.806 29.700 0.039 0.000 1.006 101 E HN 0.646 nan 8.360 nan 0.000 0.417 102 A N 4.012 126.642 122.820 -0.317 0.000 2.498 102 A HA -0.027 4.293 4.320 -0.000 0.000 0.239 102 A C 0.548 177.929 177.584 -0.340 0.000 1.068 102 A CA -0.161 51.418 52.037 -0.762 0.000 0.766 102 A CB 0.267 18.515 19.000 -1.252 0.000 1.003 102 A HN 0.856 nan 8.150 nan 0.000 0.497 103 D N 1.007 121.251 120.400 -0.260 0.000 2.078 103 D HA -0.051 4.589 4.640 -0.000 0.000 0.193 103 D C 0.297 176.526 176.300 -0.118 0.000 0.990 103 D CA 1.609 55.530 54.000 -0.132 0.000 0.827 103 D CB 0.052 40.802 40.800 -0.083 0.000 0.975 103 D HN 0.669 nan 8.370 nan 0.000 0.451 104 K N -0.215 120.106 120.400 -0.132 0.000 2.375 104 K HA 0.570 4.890 4.320 -0.000 0.000 0.249 104 K C -0.831 175.722 176.600 -0.078 0.000 0.942 104 K CA -0.612 55.630 56.287 -0.076 0.000 0.806 104 K CB 2.911 35.397 32.500 -0.024 0.000 1.227 104 K HN -0.090 nan 8.250 nan 0.000 0.430 105 L N 2.509 123.716 121.223 -0.026 0.000 2.377 105 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 105 L C -1.120 175.799 176.870 0.081 0.000 0.991 105 L CA -0.256 54.593 54.840 0.015 0.000 0.851 105 L CB 1.206 43.264 42.059 -0.002 0.000 1.218 105 L HN 0.737 nan 8.230 nan 0.000 0.420 106 E N 2.880 123.160 120.200 0.134 0.000 2.281 106 E HA 0.399 4.749 4.350 -0.000 0.000 0.262 106 E C -1.412 175.242 176.600 0.089 0.000 0.933 106 E CA -0.679 55.807 56.400 0.144 0.000 0.809 106 E CB 2.771 32.589 29.700 0.196 0.000 1.242 106 E HN 0.460 nan 8.360 nan 0.000 0.418 107 Q N 1.063 120.840 119.800 -0.039 0.000 2.333 107 Q HA 0.570 4.910 4.340 -0.000 0.000 0.267 107 Q C -1.211 174.618 176.000 -0.284 0.000 1.012 107 Q CA -0.755 54.828 55.803 -0.368 0.000 0.824 107 Q CB 1.647 30.131 28.738 -0.424 0.000 1.290 107 Q HN 0.668 nan 8.270 nan 0.000 0.449 108 A N 3.512 126.057 122.820 -0.460 0.000 2.561 108 A HA -0.047 4.273 4.320 -0.000 0.000 0.234 108 A C 0.242 177.753 177.584 -0.121 0.000 1.055 108 A CA 0.170 52.079 52.037 -0.214 0.000 0.756 108 A CB 0.097 18.926 19.000 -0.286 0.000 0.986 108 A HN 1.009 nan 8.150 nan 0.000 0.505 109 N N 0.890 119.575 118.700 -0.026 0.000 2.106 109 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 109 N C 0.116 175.605 175.510 -0.035 0.000 1.029 109 N CA 1.938 54.974 53.050 -0.023 0.000 0.848 109 N CB -0.053 38.438 38.487 0.007 0.000 1.007 109 N HN 0.747 nan 8.380 nan 0.000 0.423 110 D N -1.021 119.361 120.400 -0.030 0.000 2.463 110 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 110 D C -0.942 175.335 176.300 -0.039 0.000 1.174 110 D CA 0.045 54.029 54.000 -0.027 0.000 0.829 110 D CB 0.260 41.053 40.800 -0.011 0.000 0.993 110 D HN 0.171 nan 8.370 nan 0.000 0.497 111 D N 0.327 120.685 120.400 -0.071 0.000 2.452 111 D HA 0.002 4.642 4.640 -0.000 0.000 0.226 111 D C 0.124 176.352 176.300 -0.121 0.000 1.366 111 D CA -0.516 53.440 54.000 -0.075 0.000 0.986 111 D CB 1.015 41.775 40.800 -0.066 0.000 1.420 111 D HN -0.131 nan 8.370 nan 0.000 0.583 112 D N 2.914 123.270 120.400 -0.073 0.000 2.392 112 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 112 D C 0.588 176.905 176.300 0.028 0.000 1.003 112 D CA 0.619 54.580 54.000 -0.065 0.000 0.917 112 D CB 0.164 40.963 40.800 -0.002 0.000 0.890 112 D HN 0.506 nan 8.370 nan 0.000 0.532 113 K N -0.553 119.876 120.400 0.050 0.000 2.367 113 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 113 K C 0.135 176.852 176.600 0.195 0.000 1.027 113 K CA 0.147 56.556 56.287 0.204 0.000 1.075 113 K CB 0.622 33.210 32.500 0.146 0.000 0.845 113 K HN -0.067 nan 8.250 nan 0.000 0.529 114 T N 1.078 115.590 114.554 -0.071 0.000 2.779 114 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 114 T C -1.157 173.213 174.700 -0.550 0.000 0.987 114 T CA -0.488 61.475 62.100 -0.230 0.000 0.966 114 T CB 0.611 69.293 68.868 -0.310 0.000 0.933 114 T HN -0.055 nan 8.240 nan 0.000 0.442 115 Y N 0.935 120.995 120.300 -0.400 0.000 2.602 115 Y HA 0.612 5.162 4.550 -0.000 0.000 0.342 115 Y C -0.760 174.847 175.900 -0.489 0.000 1.029 115 Y CA -1.433 56.434 58.100 -0.388 0.000 1.080 115 Y CB 1.684 40.090 38.460 -0.089 0.000 1.284 115 Y HN 0.596 nan 8.280 nan 0.000 0.485 116 Y N 1.837 122.200 120.300 0.106 0.000 2.329 116 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 116 Y C -0.785 175.106 175.900 -0.013 0.000 0.992 116 Y CA -0.954 57.152 58.100 0.010 0.000 1.151 116 Y CB 1.328 39.751 38.460 -0.060 0.000 1.150 116 Y HN 0.228 nan 8.280 nan 0.000 0.450 117 I N 5.844 126.482 120.570 0.113 0.000 2.304 117 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 117 I C -0.177 175.889 176.117 -0.085 0.000 1.018 117 I CA -0.433 60.823 61.300 -0.074 0.000 1.260 117 I CB 0.575 38.459 38.000 -0.194 0.000 1.390 117 I HN 0.559 nan 8.210 nan 0.000 0.475 118 I N 6.008 126.511 120.570 -0.112 0.000 2.404 118 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 118 I C 0.129 176.176 176.117 -0.116 0.000 0.992 118 I CA -0.676 60.589 61.300 -0.058 0.000 1.149 118 I CB 1.900 39.910 38.000 0.016 0.000 1.315 118 I HN 0.348 nan 8.210 nan 0.000 0.446 119 E N 5.608 125.783 120.200 -0.042 0.000 2.191 119 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 119 E C 0.144 176.762 176.600 0.029 0.000 0.881 119 E CA -0.394 55.996 56.400 -0.017 0.000 0.757 119 E CB 2.554 32.289 29.700 0.058 0.000 1.147 119 E HN 0.542 nan 8.360 nan 0.000 0.414 120 K N 2.523 122.933 120.400 0.018 0.000 1.967 120 K HA -0.052 4.268 4.320 -0.000 0.000 0.212 120 K C 0.196 176.829 176.600 0.055 0.000 1.044 120 K CA 0.969 57.277 56.287 0.035 0.000 0.942 120 K CB 0.197 32.707 32.500 0.016 0.000 0.726 120 K HN 0.379 nan 8.250 nan 0.000 0.440 121 E N 2.501 122.723 120.200 0.037 0.000 2.383 121 E HA 0.097 4.447 4.350 -0.000 0.000 0.264 121 E C -2.253 174.375 176.600 0.046 0.000 1.050 121 E CA -2.149 54.275 56.400 0.041 0.000 0.896 121 E CB 0.115 29.826 29.700 0.018 0.000 0.982 121 E HN 0.328 nan 8.360 nan 0.000 0.424 122 P HA -0.029 nan 4.420 nan 0.000 0.264 122 P C 0.948 178.243 177.300 -0.008 0.000 1.183 122 P CA 0.181 63.334 63.100 0.088 0.000 0.763 122 P CB 0.708 32.495 31.700 0.145 0.000 0.807 123 L N 3.008 124.187 121.223 -0.072 0.000 2.042 123 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 123 L C 2.465 179.285 176.870 -0.084 0.000 1.076 123 L CA 1.224 55.903 54.840 -0.268 0.000 0.749 123 L CB -0.779 41.086 42.059 -0.323 0.000 0.893 123 L HN 0.330 nan 8.230 nan 0.000 0.432 124 I N 0.881 121.506 120.570 0.091 0.000 2.423 124 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 124 I C 1.922 178.111 176.117 0.119 0.000 1.151 124 I CA 1.338 62.771 61.300 0.223 0.000 1.421 124 I CB -0.545 37.598 38.000 0.239 0.000 1.079 124 I HN 0.229 nan 8.210 nan 0.000 0.431 125 N N 0.939 119.662 118.700 0.038 0.000 2.322 125 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 125 N C 1.740 177.221 175.510 -0.047 0.000 1.012 125 N CA 1.428 54.484 53.050 0.011 0.000 0.880 125 N CB -0.431 38.056 38.487 -0.000 0.000 0.967 125 N HN 0.562 nan 8.380 nan 0.000 0.439 126 A N -1.272 121.441 122.820 -0.178 0.000 2.119 126 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 126 A C 1.026 178.396 177.584 -0.357 0.000 1.152 126 A CA 0.780 52.629 52.037 -0.313 0.000 0.708 126 A CB -0.291 18.451 19.000 -0.431 0.000 0.805 126 A HN 0.342 nan 8.150 nan 0.000 0.460 127 Y N -0.490 119.870 120.300 0.100 0.000 2.535 127 Y HA 0.327 4.877 4.550 -0.000 0.000 0.266 127 Y C 1.138 177.096 175.900 0.097 0.000 1.088 127 Y CA -0.708 57.460 58.100 0.114 0.000 1.285 127 Y CB -0.149 38.436 38.460 0.209 0.000 1.166 127 Y HN 0.372 nan 8.280 nan 0.000 0.525 128 I N -3.256 117.439 120.570 0.208 0.000 3.660 128 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 128 I C 0.644 176.813 176.117 0.088 0.000 1.266 128 I CA -0.661 60.724 61.300 0.141 0.000 0.987 128 I CB 1.626 39.705 38.000 0.131 0.000 1.417 128 I HN -0.276 nan 8.210 nan 0.000 0.590 129 S N 0.072 115.814 115.700 0.070 0.000 2.687 129 S HA 0.328 4.798 4.470 -0.000 0.000 0.247 129 S C -0.103 174.522 174.600 0.042 0.000 1.050 129 S CA -0.199 58.031 58.200 0.049 0.000 1.063 129 S CB 0.881 64.107 63.200 0.044 0.000 1.039 129 S HN 0.413 nan 8.310 nan 0.000 0.580 130 V N 3.716 123.659 119.914 0.048 0.000 2.419 130 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 130 V C -2.920 173.203 176.094 0.048 0.000 1.017 130 V CA -1.956 60.370 62.300 0.042 0.000 0.844 130 V CB 1.191 33.036 31.823 0.037 0.000 1.011 130 V HN 0.003 nan 8.190 nan 0.000 0.429 131 P HA 0.215 nan 4.420 nan 0.000 0.263 131 P C 0.414 177.742 177.300 0.047 0.000 1.345 131 P CA 0.409 63.538 63.100 0.049 0.000 1.119 131 P CB -0.002 31.721 31.700 0.039 0.000 1.363 132 K N 2.172 122.607 120.400 0.058 0.000 2.440 132 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 132 K C 1.590 178.217 176.600 0.046 0.000 0.980 132 K CA 0.811 57.129 56.287 0.052 0.000 0.953 132 K CB -0.714 31.823 32.500 0.063 0.000 0.925 132 K HN 0.451 nan 8.250 nan 0.000 0.497 133 E N 1.523 121.742 120.200 0.032 0.000 2.015 133 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 133 E C 1.049 177.663 176.600 0.023 0.000 0.991 133 E CA 1.211 57.622 56.400 0.019 0.000 0.802 133 E CB -0.504 29.202 29.700 0.010 0.000 0.759 133 E HN 0.711 nan 8.360 nan 0.000 0.447 134 N N 1.768 120.489 118.700 0.034 0.000 3.059 134 N HA 0.044 4.784 4.740 -0.000 0.000 0.321 134 N C -0.479 175.087 175.510 0.092 0.000 1.224 134 N CA 0.180 53.258 53.050 0.047 0.000 1.197 134 N CB -0.012 38.503 38.487 0.047 0.000 1.453 134 N HN 0.299 nan 8.380 nan 0.000 0.544 135 S N 0.542 116.303 115.700 0.102 0.000 2.549 135 S HA 0.172 4.642 4.470 -0.000 0.000 0.286 135 S C 0.627 175.443 174.600 0.361 0.000 1.314 135 S CA -0.240 58.085 58.200 0.208 0.000 1.062 135 S CB 0.398 63.720 63.200 0.203 0.000 0.865 135 S HN 0.573 nan 8.310 nan 0.000 0.498 136 T N 2.172 116.957 114.554 0.384 0.000 2.864 136 T HA 0.511 4.861 4.350 -0.000 0.000 0.289 136 T C 0.500 175.306 174.700 0.177 0.000 1.082 136 T CA -0.952 61.380 62.100 0.387 0.000 1.009 136 T CB 0.770 69.769 68.868 0.219 0.000 1.234 136 T HN 0.443 nan 8.240 nan 0.000 0.526 137 L N 1.379 122.591 121.223 -0.017 0.000 2.653 137 L HA 0.238 4.578 4.340 -0.000 0.000 0.231 137 L C 1.742 178.597 176.870 -0.024 0.000 1.153 137 L CA -0.282 54.416 54.840 -0.237 0.000 0.933 137 L CB -0.479 41.301 42.059 -0.465 0.000 1.175 137 L HN 0.615 nan 8.230 nan 0.000 0.473 138 N N 0.133 118.890 118.700 0.094 0.000 2.084 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 138 N C 1.913 177.643 175.510 0.366 0.000 1.030 138 N CA 1.557 54.719 53.050 0.185 0.000 0.849 138 N CB -0.406 38.174 38.487 0.154 0.000 1.012 138 N HN 0.392 nan 8.380 nan 0.000 0.423 139 C N 1.230 120.751 119.300 0.367 0.000 2.435 139 C HA 0.174 4.634 4.460 -0.000 0.000 0.279 139 C C 2.771 177.906 174.990 0.243 0.000 1.321 139 C CA 0.881 60.072 59.018 0.289 0.000 1.752 139 C CB -1.203 26.637 27.740 0.166 0.000 1.959 139 C HN 0.442 nan 8.230 nan 0.000 0.500 140 A N 0.365 123.269 122.820 0.140 0.000 1.930 140 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 140 A C 2.484 180.130 177.584 0.103 0.000 1.175 140 A CA 1.924 54.008 52.037 0.080 0.000 0.627 140 A CB -1.057 17.910 19.000 -0.055 0.000 0.815 140 A HN 0.799 nan 8.150 nan 0.000 0.443 141 A N -1.084 121.805 122.820 0.115 0.000 1.898 141 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 141 A C 2.025 179.728 177.584 0.198 0.000 1.181 141 A CA 1.570 53.675 52.037 0.113 0.000 0.620 141 A CB -0.714 18.347 19.000 0.101 0.000 0.819 141 A HN 0.632 nan 8.150 nan 0.000 0.442 142 F N 1.476 121.516 119.950 0.151 0.000 2.102 142 F HA -0.162 4.365 4.527 0.000 0.000 0.298 142 F C 2.503 178.359 175.800 0.093 0.000 1.105 142 F CA 2.323 60.427 58.000 0.172 0.000 1.239 142 F CB -0.835 38.357 39.000 0.320 0.000 0.991 142 F HN 0.211 nan 8.300 nan 0.000 0.474 143 T N -0.077 114.556 114.554 0.132 0.000 2.684 143 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 143 T C 2.154 176.841 174.700 -0.021 0.000 1.036 143 T CA 1.561 63.656 62.100 -0.009 0.000 1.148 143 T CB -1.279 67.655 68.868 0.111 0.000 0.863 143 T HN 0.474 nan 8.240 nan 0.000 0.436 144 G N 0.782 109.608 108.800 0.044 0.000 2.450 144 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.220 144 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.220 144 G C 1.690 176.587 174.900 -0.005 0.000 1.130 144 G CA 0.997 46.122 45.100 0.040 0.000 0.760 144 G HN 0.580 nan 8.290 nan 0.000 0.557 145 G N 0.916 109.689 108.800 -0.045 0.000 2.408 145 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 145 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 145 G C 1.750 176.583 174.900 -0.112 0.000 1.150 145 G CA 0.709 45.767 45.100 -0.069 0.000 0.776 145 G HN 0.447 nan 8.290 nan 0.000 0.542 146 I N 0.325 120.769 120.570 -0.210 0.000 2.179 146 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 146 I C 2.756 178.836 176.117 -0.062 0.000 1.088 146 I CA 0.513 61.698 61.300 -0.192 0.000 1.357 146 I CB -0.259 37.569 38.000 -0.287 0.000 1.051 146 I HN 0.019 nan 8.210 nan 0.000 0.409 147 V N 0.728 120.631 119.914 -0.018 0.000 2.343 147 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 147 V C 2.486 178.617 176.094 0.063 0.000 1.051 147 V CA 2.090 64.421 62.300 0.052 0.000 1.036 147 V CB -0.609 31.275 31.823 0.102 0.000 0.654 147 V HN 0.476 nan 8.190 nan 0.000 0.451 148 E N 0.090 120.314 120.200 0.041 0.000 2.085 148 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 148 E C 2.240 178.903 176.600 0.104 0.000 0.994 148 E CA 1.439 57.871 56.400 0.053 0.000 0.801 148 E CB -0.225 29.494 29.700 0.031 0.000 0.743 148 E HN 0.573 nan 8.360 nan 0.000 0.453 149 A N 1.072 123.956 122.820 0.107 0.000 1.858 149 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 149 A C 2.188 179.930 177.584 0.264 0.000 1.190 149 A CA 1.441 53.602 52.037 0.207 0.000 0.617 149 A CB -0.711 18.360 19.000 0.119 0.000 0.827 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 I N -0.209 120.459 120.570 0.164 0.000 2.151 150 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 150 I C 2.460 178.731 176.117 0.256 0.000 1.080 150 I CA 1.372 62.792 61.300 0.200 0.000 1.339 150 I CB -0.371 37.746 38.000 0.195 0.000 1.039 150 I HN 0.325 nan 8.210 nan 0.000 0.409 151 L N 0.101 121.465 121.223 0.234 0.000 1.994 151 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 151 L C 2.898 179.976 176.870 0.347 0.000 1.071 151 L CA 2.131 57.142 54.840 0.285 0.000 0.745 151 L CB -1.241 40.971 42.059 0.255 0.000 0.892 151 L HN 0.443 nan 8.230 nan 0.000 0.431 152 T N -4.072 110.631 114.554 0.247 0.000 2.746 152 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 152 T C 1.834 176.578 174.700 0.074 0.000 1.039 152 T CA 1.190 63.381 62.100 0.151 0.000 1.142 152 T CB -0.613 68.290 68.868 0.059 0.000 0.866 152 T HN 0.352 nan 8.240 nan 0.000 0.444 153 H N 0.708 119.845 119.070 0.112 0.000 2.491 153 H HA 0.168 4.724 4.556 -0.000 0.000 0.290 153 H C 2.213 177.594 175.328 0.088 0.000 1.050 153 H CA 1.157 57.253 56.048 0.080 0.000 1.309 153 H CB -0.035 29.767 29.762 0.066 0.000 1.392 153 H HN 0.406 nan 8.280 nan 0.000 0.554 154 S N -0.874 114.984 115.700 0.264 0.000 2.607 154 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 154 S C 1.562 176.264 174.600 0.170 0.000 0.969 154 S CA 0.647 59.008 58.200 0.269 0.000 0.927 154 S CB 0.204 63.642 63.200 0.397 0.000 0.772 154 S HN 0.790 nan 8.310 nan 0.000 0.533 155 G N 0.742 109.568 108.800 0.044 0.000 2.159 155 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 155 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 155 G C -0.021 174.642 174.900 -0.395 0.000 0.986 155 G CA -0.394 44.567 45.100 -0.231 0.000 0.651 155 G HN 0.471 nan 8.290 nan 0.000 0.523 156 F N 2.432 122.409 119.950 0.044 0.000 2.438 156 F HA 0.369 4.896 4.527 -0.000 0.000 0.315 156 F C -1.675 174.252 175.800 0.211 0.000 1.258 156 F CA -2.572 55.485 58.000 0.096 0.000 1.180 156 F CB 1.123 40.183 39.000 0.099 0.000 1.412 156 F HN -0.096 nan 8.300 nan 0.000 0.544 157 P HA 0.130 nan 4.420 nan 0.000 0.260 157 P C -0.328 177.120 177.300 0.245 0.000 1.172 157 P CA 0.629 63.836 63.100 0.179 0.000 0.760 157 P CB 1.316 33.068 31.700 0.087 0.000 0.773 158 A N 3.119 126.028 122.820 0.149 0.000 2.583 158 A HA 0.699 5.019 4.320 -0.000 0.000 0.289 158 A C -1.033 176.546 177.584 -0.007 0.000 1.151 158 A CA -0.678 51.382 52.037 0.037 0.000 0.695 158 A CB 1.463 20.355 19.000 -0.180 0.000 1.290 158 A HN 0.363 nan 8.150 nan 0.000 0.419 159 K N 0.623 120.991 120.400 -0.053 0.000 2.507 159 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 159 K C -1.763 174.811 176.600 -0.042 0.000 0.969 159 K CA -0.151 56.121 56.287 -0.024 0.000 0.908 159 K CB 1.121 33.622 32.500 0.001 0.000 1.127 159 K HN 0.477 nan 8.250 nan 0.000 0.437 160 V N 4.412 124.310 119.914 -0.025 0.000 2.394 160 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 160 V C -0.117 175.976 176.094 -0.001 0.000 1.031 160 V CA -0.505 61.785 62.300 -0.016 0.000 0.881 160 V CB 1.275 33.092 31.823 -0.010 0.000 0.982 160 V HN 0.969 nan 8.190 nan 0.000 0.451 161 T N 1.635 116.193 114.554 0.007 0.000 2.907 161 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 161 T C -0.528 174.023 174.700 -0.249 0.000 1.043 161 T CA -0.778 61.272 62.100 -0.083 0.000 1.003 161 T CB 1.874 70.732 68.868 -0.017 0.000 1.084 161 T HN 0.727 nan 8.240 nan 0.000 0.483 162 V N -0.305 119.342 119.914 -0.446 0.000 2.630 162 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 162 V C -0.905 174.684 176.094 -0.842 0.000 1.046 162 V CA -0.709 61.308 62.300 -0.471 0.000 0.934 162 V CB 1.259 32.932 31.823 -0.250 0.000 1.003 162 V HN 1.113 nan 8.190 nan 0.000 0.451 163 H N 1.101 120.093 119.070 -0.130 0.000 3.016 163 H HA 0.338 4.894 4.556 -0.000 0.000 0.362 163 H C -1.785 173.469 175.328 -0.123 0.000 1.233 163 H CA -0.625 55.353 56.048 -0.116 0.000 1.124 163 H CB 1.544 31.298 29.762 -0.013 0.000 1.850 163 H HN 0.815 nan 8.280 nan 0.000 0.549 164 W N 2.497 123.915 121.300 0.197 0.000 2.387 164 W HA 0.287 4.947 4.660 -0.000 0.000 0.310 164 W C 0.466 177.085 176.519 0.166 0.000 1.181 164 W CA 0.315 57.740 57.345 0.134 0.000 1.333 164 W CB 0.389 29.901 29.460 0.086 0.000 1.286 164 W HN 0.368 nan 8.180 nan 0.000 0.455 165 H N 3.623 122.841 119.070 0.246 0.000 3.174 165 H HA 0.042 4.598 4.556 -0.000 0.000 0.307 165 H C 0.007 175.368 175.328 0.054 0.000 1.116 165 H CA -0.958 55.144 56.048 0.090 0.000 1.489 165 H CB 0.694 30.442 29.762 -0.024 0.000 2.104 165 H HN 0.616 nan 8.280 nan 0.000 0.414 166 K N 3.156 123.437 120.400 -0.198 0.000 3.035 166 K HA -0.261 4.059 4.320 -0.000 0.000 0.262 166 K C 0.834 177.465 176.600 0.051 0.000 1.024 166 K CA 1.257 57.494 56.287 -0.084 0.000 0.748 166 K CB -1.324 31.147 32.500 -0.048 0.000 1.247 166 K HN 1.140 nan 8.250 nan 0.000 0.482 167 G N -1.199 107.672 108.800 0.119 0.000 2.709 167 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.228 167 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.228 167 G C -0.436 174.630 174.900 0.277 0.000 1.215 167 G CA -0.194 45.019 45.100 0.190 0.000 1.003 167 G HN 0.166 nan 8.290 nan 0.000 0.584 168 T N 1.709 116.365 114.554 0.170 0.000 2.795 168 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 168 T C -0.355 174.391 174.700 0.077 0.000 0.980 168 T CA 0.441 62.588 62.100 0.078 0.000 1.012 168 T CB 1.554 70.432 68.868 0.016 0.000 0.936 168 T HN 0.682 nan 8.240 nan 0.000 0.457 169 T N 4.086 118.680 114.554 0.066 0.000 2.841 169 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 169 T C -0.338 174.424 174.700 0.104 0.000 0.991 169 T CA -0.633 61.518 62.100 0.084 0.000 0.966 169 T CB 0.636 69.539 68.868 0.058 0.000 0.962 169 T HN 0.358 nan 8.240 nan 0.000 0.438 170 L N 3.787 125.085 121.223 0.125 0.000 2.264 170 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 170 L C 0.113 177.109 176.870 0.209 0.000 1.044 170 L CA -0.595 54.330 54.840 0.141 0.000 0.807 170 L CB 1.226 43.379 42.059 0.156 0.000 1.192 170 L HN 0.518 nan 8.230 nan 0.000 0.425 171 M N 5.495 125.247 119.600 0.254 0.000 2.077 171 M HA 0.413 4.893 4.480 -0.000 0.000 0.348 171 M C -0.805 175.543 176.300 0.081 0.000 1.252 171 M CA -0.209 55.259 55.300 0.279 0.000 1.096 171 M CB 0.475 33.319 32.600 0.406 0.000 1.568 171 M HN 0.460 nan 8.290 nan 0.000 0.456 172 I N 5.402 125.955 120.570 -0.027 0.000 2.306 172 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 172 I C -0.427 175.502 176.117 -0.314 0.000 1.036 172 I CA -0.632 60.540 61.300 -0.213 0.000 1.221 172 I CB 0.703 38.537 38.000 -0.276 0.000 1.385 172 I HN 0.509 nan 8.210 nan 0.000 0.472 173 K N 7.626 127.859 120.400 -0.279 0.000 2.404 173 K HA 0.445 4.764 4.320 -0.000 0.000 0.257 173 K C -0.979 175.520 176.600 -0.169 0.000 1.026 173 K CA -0.352 55.832 56.287 -0.173 0.000 0.951 173 K CB 0.281 32.750 32.500 -0.051 0.000 1.203 173 K HN 0.197 nan 8.250 nan 0.000 0.446 174 F N 1.807 121.814 119.950 0.096 0.000 2.459 174 F HA 0.149 4.676 4.527 -0.000 0.000 0.346 174 F C 1.058 176.902 175.800 0.073 0.000 1.128 174 F CA -0.181 57.876 58.000 0.095 0.000 1.268 174 F CB 0.560 39.633 39.000 0.123 0.000 1.161 174 F HN 0.435 nan 8.300 nan 0.000 0.583 175 D N 1.495 122.058 120.400 0.271 0.000 2.423 175 D HA -0.033 4.607 4.640 -0.000 0.000 0.238 175 D C 1.190 177.574 176.300 0.140 0.000 1.142 175 D CA 0.149 54.241 54.000 0.154 0.000 0.884 175 D CB 0.771 41.638 40.800 0.112 0.000 1.199 175 D HN 0.538 nan 8.370 nan 0.000 0.438 176 E N 1.267 121.523 120.200 0.093 0.000 2.097 176 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 176 E C 1.681 178.313 176.600 0.053 0.000 1.000 176 E CA 1.966 58.409 56.400 0.072 0.000 0.804 176 E CB -0.187 29.542 29.700 0.048 0.000 0.740 176 E HN 0.439 nan 8.360 nan 0.000 0.454 177 S N -0.761 114.963 115.700 0.040 0.000 2.374 177 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 177 S C 2.156 176.757 174.600 0.002 0.000 1.037 177 S CA 1.511 59.719 58.200 0.014 0.000 1.024 177 S CB -0.928 62.275 63.200 0.004 0.000 0.861 177 S HN 0.136 nan 8.310 nan 0.000 0.456 178 V N 2.293 122.222 119.914 0.025 0.000 2.261 178 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 178 V C 2.614 178.697 176.094 -0.018 0.000 1.047 178 V CA 1.714 64.010 62.300 -0.006 0.000 1.015 178 V CB -0.741 31.123 31.823 0.068 0.000 0.642 178 V HN 0.448 nan 8.190 nan 0.000 0.446 179 I N 0.573 121.161 120.570 0.030 0.000 2.226 179 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 179 I C 2.720 178.846 176.117 0.014 0.000 1.100 179 I CA 1.914 63.233 61.300 0.030 0.000 1.374 179 I CB -1.721 36.328 38.000 0.083 0.000 1.057 179 I HN 0.314 nan 8.210 nan 0.000 0.413 180 A N 0.869 123.697 122.820 0.013 0.000 1.883 180 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 180 A C 2.573 180.150 177.584 -0.012 0.000 1.186 180 A CA 1.871 53.910 52.037 0.003 0.000 0.624 180 A CB -0.676 18.325 19.000 0.002 0.000 0.822 180 A HN 0.336 nan 8.150 nan 0.000 0.444 181 R N -0.324 120.159 120.500 -0.028 0.000 2.066 181 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 181 R C 1.838 178.113 176.300 -0.041 0.000 1.131 181 R CA 2.093 58.166 56.100 -0.046 0.000 0.955 181 R CB -0.643 29.610 30.300 -0.079 0.000 0.851 181 R HN 0.499 nan 8.270 nan 0.000 0.432 182 D N 0.454 120.831 120.400 -0.038 0.000 2.116 182 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 182 D C 1.741 178.034 176.300 -0.011 0.000 0.998 182 D CA 1.692 55.678 54.000 -0.023 0.000 0.836 182 D CB 0.097 40.881 40.800 -0.027 0.000 0.951 182 D HN 0.222 nan 8.370 nan 0.000 0.449 183 K N -0.105 120.292 120.400 -0.005 0.000 2.001 183 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 183 K C 2.252 178.850 176.600 -0.005 0.000 1.048 183 K CA 1.098 57.385 56.287 0.001 0.000 0.932 183 K CB -0.289 32.215 32.500 0.006 0.000 0.715 183 K HN 0.115 nan 8.250 nan 0.000 0.437 184 A N 1.632 124.446 122.820 -0.009 0.000 1.903 184 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 184 A C 2.125 179.701 177.584 -0.014 0.000 1.191 184 A CA 1.643 53.672 52.037 -0.012 0.000 0.638 184 A CB -0.908 18.082 19.000 -0.017 0.000 0.823 184 A HN 0.223 nan 8.150 nan 0.000 0.451 185 L N -0.832 120.380 121.223 -0.018 0.000 2.275 185 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 185 L C 1.901 178.764 176.870 -0.011 0.000 1.119 185 L CA 1.209 56.039 54.840 -0.018 0.000 0.790 185 L CB -0.299 41.746 42.059 -0.024 0.000 0.919 185 L HN 0.412 nan 8.230 nan 0.000 0.443 186 D N -0.274 120.122 120.400 -0.007 0.000 2.339 186 D HA 0.021 4.661 4.640 -0.000 0.000 0.217 186 D C 1.415 177.714 176.300 -0.002 0.000 1.050 186 D CA 0.855 54.853 54.000 -0.003 0.000 0.856 186 D CB 0.573 41.374 40.800 0.001 0.000 0.922 186 D HN 0.357 nan 8.370 nan 0.000 0.518 187 G N 1.466 110.264 108.800 -0.003 0.000 2.141 187 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 187 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 187 G C 0.404 175.304 174.900 -0.001 0.000 0.982 187 G CA 0.088 45.186 45.100 -0.003 0.000 0.662 187 G HN 0.309 nan 8.290 nan 0.000 0.527 188 R N 0.000 120.500 120.500 -0.000 0.000 2.786 188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 188 R CA 0.000 56.101 56.100 0.002 0.000 0.921 188 R CB 0.000 30.303 30.300 0.005 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535