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 3kj6_1_A DATA FIRST_RESID 35 DATA SEQUENCE GMGIVMSLIV LAIVFGNVLV ITAIAXFERL QTVTNYFITS LACADLVMGL DATA SEQUENCE AVVPFGAXXX XXXXXXXXXX XXXFWTSIDV LCVTASIETL CVIAVDRYFA DATA SEQUENCE ITSPFKYQSL LTKNKARVII LMVWIVSGLT XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSS IVSFYVPLVI MVFVYSRVFQ EAKRQLQKID DATA SEQUENCE KSEGRFHVXX XXXXXXXXXX XXXXXXXXKF CLKEHKALKT LGIIMGTFTL DATA SEQUENCE CWLPFFIXXX XXXXXXXXXX XXVYILLNWI GYVNSGFNPL IYCRSPDFRI DATA SEQUENCE AFQELLCLRR SS 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 35 G C 0.000 174.893 174.900 -0.012 0.000 0.946 35 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 36 M N 1.679 121.265 119.600 -0.023 0.000 2.319 36 M HA 0.462 4.942 4.480 -0.001 0.000 0.265 36 M C 2.569 178.862 176.300 -0.011 0.000 1.068 36 M CA 2.566 57.849 55.300 -0.029 0.000 1.118 36 M CB -1.599 30.962 32.600 -0.066 0.000 1.395 36 M HN 0.768 nan 8.290 nan 0.000 0.435 37 G N 0.316 109.111 108.800 -0.009 0.000 2.404 37 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.215 37 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.215 37 G C 1.479 176.390 174.900 0.018 0.000 1.174 37 G CA 1.105 46.210 45.100 0.007 0.000 0.780 37 G HN 0.564 nan 8.290 nan 0.000 0.537 38 I N 1.667 122.243 120.570 0.010 0.000 2.454 38 I HA -0.099 4.071 4.170 -0.001 0.000 0.254 38 I C 3.228 179.357 176.117 0.019 0.000 1.156 38 I CA 1.085 62.391 61.300 0.011 0.000 1.433 38 I CB -1.166 36.837 38.000 0.005 0.000 1.082 38 I HN 0.166 nan 8.210 nan 0.000 0.432 39 V N -0.012 119.916 119.914 0.025 0.000 2.515 39 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 39 V C 2.271 178.403 176.094 0.064 0.000 1.058 39 V CA 1.997 64.320 62.300 0.037 0.000 1.064 39 V CB -0.423 31.420 31.823 0.034 0.000 0.675 39 V HN 0.214 nan 8.190 nan 0.000 0.461 40 M N -0.396 119.254 119.600 0.083 0.000 2.618 40 M HA -0.004 4.476 4.480 -0.001 0.000 0.240 40 M C 2.035 178.376 176.300 0.068 0.000 1.123 40 M CA 0.791 56.169 55.300 0.129 0.000 1.060 40 M CB 0.197 32.919 32.600 0.203 0.000 1.535 40 M HN 0.438 nan 8.290 nan 0.000 0.507 41 S N 0.868 116.590 115.700 0.037 0.000 2.446 41 S HA 0.020 4.490 4.470 -0.001 0.000 0.225 41 S C 2.348 176.950 174.600 0.003 0.000 1.016 41 S CA 1.092 59.298 58.200 0.010 0.000 0.943 41 S CB -0.424 62.778 63.200 0.003 0.000 0.786 41 S HN 0.581 nan 8.310 nan 0.000 0.508 42 L N 1.116 122.347 121.223 0.013 0.000 2.156 42 L HA 0.256 4.595 4.340 -0.001 0.000 0.208 42 L C 2.182 179.053 176.870 0.002 0.000 1.095 42 L CA 1.390 56.235 54.840 0.008 0.000 0.770 42 L CB -1.545 40.522 42.059 0.014 0.000 0.914 42 L HN 0.397 nan 8.230 nan 0.000 0.439 43 I N -0.492 120.083 120.570 0.009 0.000 2.361 43 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 43 I C 2.532 178.630 176.117 -0.032 0.000 1.133 43 I CA 1.231 62.524 61.300 -0.011 0.000 1.413 43 I CB -0.353 37.643 38.000 -0.008 0.000 1.073 43 I HN 0.325 nan 8.210 nan 0.000 0.424 44 V N 0.810 120.704 119.914 -0.033 0.000 2.343 44 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 44 V C 2.428 178.499 176.094 -0.038 0.000 1.051 44 V CA 1.606 63.876 62.300 -0.050 0.000 1.036 44 V CB -0.649 31.140 31.823 -0.058 0.000 0.654 44 V HN 0.372 nan 8.190 nan 0.000 0.451 45 L N 1.112 122.320 121.223 -0.026 0.000 2.187 45 L HA -0.068 4.272 4.340 -0.001 0.000 0.213 45 L C 2.352 179.215 176.870 -0.012 0.000 1.100 45 L CA 2.143 56.972 54.840 -0.017 0.000 0.765 45 L CB -0.887 41.165 42.059 -0.010 0.000 0.904 45 L HN 0.232 nan 8.230 nan 0.000 0.437 46 A N -0.716 122.095 122.820 -0.016 0.000 2.067 46 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 46 A C 1.780 179.358 177.584 -0.010 0.000 1.158 46 A CA 1.433 53.461 52.037 -0.015 0.000 0.661 46 A CB -0.598 18.389 19.000 -0.022 0.000 0.801 46 A HN 0.430 nan 8.150 nan 0.000 0.452 47 I N -0.839 119.721 120.570 -0.016 0.000 3.883 47 I HA 0.068 4.237 4.170 -0.001 0.000 0.326 47 I C 0.999 177.112 176.117 -0.006 0.000 1.283 47 I CA 0.732 62.026 61.300 -0.010 0.000 1.161 47 I CB -0.232 37.753 38.000 -0.025 0.000 1.012 47 I HN 0.110 nan 8.210 nan 0.000 0.421 48 V N -0.967 118.943 119.914 -0.006 0.000 3.432 48 V HA 0.231 4.351 4.120 -0.001 0.000 0.298 48 V C 1.605 177.706 176.094 0.012 0.000 1.464 48 V CA 0.873 63.172 62.300 -0.003 0.000 1.046 48 V CB -0.376 31.438 31.823 -0.015 0.000 0.887 48 V HN 0.335 nan 8.190 nan 0.000 0.441 49 F N -0.008 119.954 119.950 0.020 0.000 2.581 49 F HA 0.563 5.090 4.527 -0.001 0.000 0.278 49 F C 2.081 177.918 175.800 0.063 0.000 1.000 49 F CA 0.716 58.738 58.000 0.036 0.000 1.230 49 F CB -0.385 38.631 39.000 0.027 0.000 1.008 49 F HN 0.202 nan 8.300 nan 0.000 0.695 50 G N -0.096 108.732 108.800 0.047 0.000 2.534 50 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.217 50 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.217 50 G C 0.985 175.953 174.900 0.113 0.000 1.128 50 G CA 1.215 46.351 45.100 0.060 0.000 0.784 50 G HN 0.477 nan 8.290 nan 0.000 0.542 51 N N -0.389 118.362 118.700 0.085 0.000 2.220 51 N HA 0.082 4.822 4.740 -0.001 0.000 0.195 51 N C 1.752 177.306 175.510 0.073 0.000 1.123 51 N CA 0.056 53.156 53.050 0.084 0.000 0.874 51 N CB 1.084 39.602 38.487 0.052 0.000 0.995 51 N HN 0.169 nan 8.380 nan 0.000 0.498 52 V N 0.936 120.893 119.914 0.072 0.000 2.685 52 V HA 0.028 4.147 4.120 -0.001 0.000 0.244 52 V C 2.669 178.802 176.094 0.064 0.000 1.054 52 V CA 1.095 63.426 62.300 0.052 0.000 1.076 52 V CB -0.657 31.189 31.823 0.039 0.000 0.725 52 V HN 0.271 nan 8.190 nan 0.000 0.467 53 L N -0.709 120.588 121.223 0.122 0.000 2.456 53 L HA 0.031 4.371 4.340 -0.001 0.000 0.224 53 L C 2.293 179.186 176.870 0.038 0.000 1.148 53 L CA 2.032 56.956 54.840 0.139 0.000 0.825 53 L CB -1.399 40.854 42.059 0.323 0.000 0.937 53 L HN 0.297 nan 8.230 nan 0.000 0.450 54 V N -0.782 119.183 119.914 0.086 0.000 2.575 54 V HA -0.041 4.078 4.120 -0.001 0.000 0.242 54 V C 2.913 178.992 176.094 -0.025 0.000 1.045 54 V CA 1.525 63.831 62.300 0.011 0.000 1.065 54 V CB 0.062 31.959 31.823 0.124 0.000 0.717 54 V HN 0.643 nan 8.190 nan 0.000 0.467 55 I N -0.365 120.202 120.570 -0.004 0.000 2.286 55 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 55 I C 2.496 178.580 176.117 -0.055 0.000 1.115 55 I CA 2.825 64.108 61.300 -0.029 0.000 1.392 55 I CB -1.228 36.766 38.000 -0.011 0.000 1.065 55 I HN 0.421 nan 8.210 nan 0.000 0.418 56 T N -0.824 113.699 114.554 -0.051 0.000 3.067 56 T HA 0.267 4.617 4.350 -0.001 0.000 0.261 56 T C 2.140 176.770 174.700 -0.116 0.000 1.110 56 T CA 1.655 63.706 62.100 -0.081 0.000 1.113 56 T CB -0.449 68.378 68.868 -0.067 0.000 0.917 56 T HN 0.835 nan 8.240 nan 0.000 0.499 57 A N 2.141 124.917 122.820 -0.075 0.000 1.855 57 A HA 0.082 4.402 4.320 -0.001 0.000 0.215 57 A C 2.288 179.880 177.584 0.013 0.000 1.191 57 A CA 1.292 53.326 52.037 -0.004 0.000 0.613 57 A CB -0.845 18.098 19.000 -0.095 0.000 0.829 57 A HN 0.562 nan 8.150 nan 0.000 0.442 58 I N -0.443 120.104 120.570 -0.038 0.000 2.226 58 I HA -0.076 4.094 4.170 -0.001 0.000 0.245 58 I C 1.357 177.443 176.117 -0.052 0.000 1.100 58 I CA 1.633 62.911 61.300 -0.037 0.000 1.374 58 I CB -0.980 36.963 38.000 -0.095 0.000 1.057 58 I HN 0.325 nan 8.210 nan 0.000 0.413 62 E N 1.630 121.927 120.200 0.162 0.000 2.160 62 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 62 E C 2.230 178.882 176.600 0.086 0.000 0.991 62 E CA 2.348 58.803 56.400 0.092 0.000 0.810 62 E CB 0.217 29.958 29.700 0.069 0.000 0.742 62 E HN 0.691 nan 8.360 nan 0.000 0.466 63 R N 0.364 120.923 120.500 0.099 0.000 2.153 63 R HA 0.136 4.475 4.340 -0.001 0.000 0.218 63 R C 2.310 178.643 176.300 0.054 0.000 1.072 63 R CA 1.299 57.433 56.100 0.056 0.000 0.990 63 R CB -1.100 29.214 30.300 0.024 0.000 0.889 63 R HN 0.305 nan 8.270 nan 0.000 0.452 64 L N 0.805 122.078 121.223 0.084 0.000 2.558 64 L HA 0.082 4.421 4.340 -0.001 0.000 0.225 64 L C 0.647 177.556 176.870 0.065 0.000 1.128 64 L CA 0.071 54.950 54.840 0.065 0.000 0.868 64 L CB 0.185 42.294 42.059 0.084 0.000 1.006 64 L HN 0.452 nan 8.230 nan 0.000 0.454 65 Q N 1.662 121.508 119.800 0.076 0.000 2.431 65 Q HA 0.123 4.463 4.340 -0.001 0.000 0.234 65 Q C -0.060 175.983 176.000 0.072 0.000 1.203 65 Q CA 0.039 55.900 55.803 0.096 0.000 0.902 65 Q CB 0.112 28.905 28.738 0.092 0.000 1.455 65 Q HN 0.239 nan 8.270 nan 0.000 0.515 66 T N -3.131 111.469 114.554 0.076 0.000 2.883 66 T HA 0.288 4.638 4.350 -0.001 0.000 0.301 66 T C 0.862 175.539 174.700 -0.038 0.000 1.158 66 T CA -0.855 61.250 62.100 0.009 0.000 1.007 66 T CB 1.125 70.002 68.868 0.014 0.000 1.186 66 T HN 0.097 nan 8.240 nan 0.000 0.499 67 V N 1.296 121.116 119.914 -0.158 0.000 2.332 67 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 67 V C 2.894 178.720 176.094 -0.447 0.000 1.055 67 V CA 2.704 64.787 62.300 -0.362 0.000 1.038 67 V CB -1.142 30.496 31.823 -0.308 0.000 0.651 67 V HN 1.120 nan 8.190 nan 0.000 0.450 68 T N 0.178 114.633 114.554 -0.166 0.000 2.833 68 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 68 T C 1.843 176.532 174.700 -0.020 0.000 1.054 68 T CA 1.700 63.779 62.100 -0.036 0.000 1.135 68 T CB -0.684 68.221 68.868 0.060 0.000 0.869 68 T HN 0.777 nan 8.240 nan 0.000 0.466 69 N N -0.506 118.179 118.700 -0.024 0.000 2.412 69 N HA 0.038 4.777 4.740 -0.001 0.000 0.184 69 N C 1.468 176.959 175.510 -0.031 0.000 1.101 69 N CA 0.122 53.173 53.050 0.003 0.000 0.881 69 N CB -0.702 37.798 38.487 0.022 0.000 0.969 69 N HN 0.484 nan 8.380 nan 0.000 0.459 70 Y N -1.072 119.065 120.300 -0.272 0.000 2.517 70 Y HA 0.320 4.870 4.550 -0.000 0.000 0.281 70 Y C 1.092 176.873 175.900 -0.197 0.000 1.125 70 Y CA 0.717 58.639 58.100 -0.297 0.000 1.283 70 Y CB 0.193 38.380 38.460 -0.456 0.000 1.042 70 Y HN 0.405 nan 8.280 nan 0.000 0.547 71 F N -2.794 117.214 119.950 0.098 0.000 2.717 71 F HA 0.043 4.570 4.527 -0.001 0.000 0.295 71 F C 1.774 177.583 175.800 0.015 0.000 1.117 71 F CA -0.180 57.843 58.000 0.037 0.000 1.361 71 F CB 0.128 39.140 39.000 0.020 0.000 1.112 71 F HN -0.055 nan 8.300 nan 0.000 0.594 72 I N 0.245 120.904 120.570 0.150 0.000 2.617 72 I HA -0.177 3.993 4.170 -0.001 0.000 0.256 72 I C 2.399 178.554 176.117 0.064 0.000 1.167 72 I CA 1.466 62.822 61.300 0.093 0.000 1.469 72 I CB -0.374 37.669 38.000 0.072 0.000 1.098 72 I HN 0.009 nan 8.210 nan 0.000 0.436 73 T N -2.073 112.497 114.554 0.025 0.000 3.043 73 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 73 T C 2.117 176.856 174.700 0.065 0.000 1.094 73 T CA 1.265 63.362 62.100 -0.003 0.000 1.127 73 T CB -0.188 68.605 68.868 -0.125 0.000 0.905 73 T HN 0.334 nan 8.240 nan 0.000 0.490 74 S N 0.377 116.154 115.700 0.129 0.000 2.368 74 S HA 0.009 4.479 4.470 -0.001 0.000 0.224 74 S C 1.759 176.473 174.600 0.191 0.000 1.029 74 S CA 0.719 59.067 58.200 0.246 0.000 0.988 74 S CB -0.321 63.038 63.200 0.265 0.000 0.838 74 S HN 0.383 nan 8.310 nan 0.000 0.462 75 L N 1.532 122.821 121.223 0.109 0.000 2.376 75 L HA 0.286 4.626 4.340 -0.001 0.000 0.219 75 L C 2.549 179.449 176.870 0.050 0.000 1.133 75 L CA 1.157 56.027 54.840 0.049 0.000 0.816 75 L CB -1.386 40.678 42.059 0.008 0.000 0.933 75 L HN 0.381 nan 8.230 nan 0.000 0.449 76 A N -1.066 121.790 122.820 0.061 0.000 1.929 76 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 76 A C 2.531 180.135 177.584 0.032 0.000 1.176 76 A CA 1.662 53.730 52.037 0.051 0.000 0.628 76 A CB -1.248 17.781 19.000 0.049 0.000 0.816 76 A HN 0.559 nan 8.150 nan 0.000 0.444 77 C N -0.644 118.678 119.300 0.036 0.000 2.457 77 C HA 0.422 4.882 4.460 -0.001 0.000 0.278 77 C C 2.935 177.882 174.990 -0.072 0.000 1.309 77 C CA 1.694 60.702 59.018 -0.017 0.000 1.735 77 C CB -1.162 26.575 27.740 -0.005 0.000 1.992 77 C HN 0.625 nan 8.230 nan 0.000 0.493 78 A N -0.516 122.274 122.820 -0.050 0.000 2.070 78 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 78 A C 1.922 179.486 177.584 -0.034 0.000 1.159 78 A CA 2.347 54.337 52.037 -0.077 0.000 0.656 78 A CB -0.424 18.549 19.000 -0.045 0.000 0.800 78 A HN 0.615 nan 8.150 nan 0.000 0.453 79 D N -1.096 119.304 120.400 0.000 0.000 2.324 79 D HA 0.020 4.660 4.640 -0.001 0.000 0.212 79 D C 1.783 178.088 176.300 0.008 0.000 0.984 79 D CA 0.554 54.572 54.000 0.030 0.000 0.885 79 D CB -0.064 40.770 40.800 0.055 0.000 0.996 79 D HN 0.346 nan 8.370 nan 0.000 0.505 80 L N -0.161 121.058 121.223 -0.007 0.000 2.156 80 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 80 L C 1.831 178.680 176.870 -0.035 0.000 1.095 80 L CA 0.863 55.694 54.840 -0.015 0.000 0.770 80 L CB 0.033 42.085 42.059 -0.011 0.000 0.914 80 L HN -0.137 nan 8.230 nan 0.000 0.439 81 V N 0.020 119.899 119.914 -0.059 0.000 2.453 81 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 81 V C 2.436 178.490 176.094 -0.065 0.000 1.048 81 V CA 2.051 64.306 62.300 -0.076 0.000 1.049 81 V CB -0.359 31.383 31.823 -0.135 0.000 0.672 81 V HN 0.520 nan 8.190 nan 0.000 0.457 82 M N 0.188 119.755 119.600 -0.055 0.000 2.619 82 M HA 0.008 4.488 4.480 -0.001 0.000 0.251 82 M C 1.641 177.910 176.300 -0.051 0.000 1.106 82 M CA 1.245 56.519 55.300 -0.042 0.000 1.086 82 M CB -0.088 32.526 32.600 0.023 0.000 1.465 82 M HN 0.426 nan 8.290 nan 0.000 0.506 83 G N -0.436 108.336 108.800 -0.046 0.000 2.833 83 G HA2 0.118 4.078 3.960 -0.001 0.000 0.210 83 G HA3 0.118 4.078 3.960 -0.001 0.000 0.210 83 G C 1.140 175.996 174.900 -0.074 0.000 1.139 83 G CA -0.136 44.927 45.100 -0.062 0.000 0.771 83 G HN 0.417 nan 8.290 nan 0.000 0.535 84 L N -0.340 120.849 121.223 -0.056 0.000 2.701 84 L HA 0.414 4.754 4.340 -0.001 0.000 0.238 84 L C 2.252 179.104 176.870 -0.030 0.000 1.106 84 L CA 0.633 55.439 54.840 -0.058 0.000 0.898 84 L CB 0.723 42.766 42.059 -0.026 0.000 1.188 84 L HN 0.259 nan 8.230 nan 0.000 0.508 85 A N -1.516 121.318 122.820 0.022 0.000 2.140 85 A HA 0.231 4.551 4.320 -0.001 0.000 0.199 85 A C 1.601 179.332 177.584 0.246 0.000 1.416 85 A CA 0.267 52.422 52.037 0.196 0.000 1.018 85 A CB 0.416 19.490 19.000 0.123 0.000 1.117 85 A HN 0.012 nan 8.150 nan 0.000 0.480 86 V N -0.918 119.007 119.914 0.020 0.000 2.806 86 V HA -0.019 4.100 4.120 -0.001 0.000 0.239 86 V C 2.365 178.480 176.094 0.035 0.000 1.113 86 V CA 1.329 63.581 62.300 -0.080 0.000 1.137 86 V CB 0.001 31.686 31.823 -0.230 0.000 0.865 86 V HN 0.213 nan 8.190 nan 0.000 0.482 87 V N 1.098 120.927 119.914 -0.142 0.000 2.261 87 V HA -0.140 3.980 4.120 -0.001 0.000 0.246 87 V C 0.017 176.050 176.094 -0.102 0.000 1.047 87 V CA 2.647 64.799 62.300 -0.246 0.000 1.015 87 V CB -1.753 29.912 31.823 -0.264 0.000 0.642 87 V HN 0.481 nan 8.190 nan 0.000 0.446 88 P HA -0.127 nan 4.420 nan 0.000 0.211 88 P C 1.614 178.840 177.300 -0.123 0.000 1.179 88 P CA 1.604 64.570 63.100 -0.225 0.000 0.910 88 P CB -0.208 31.195 31.700 -0.495 0.000 0.785 89 F N -0.436 119.620 119.950 0.177 0.000 2.269 89 F HA -0.008 4.518 4.527 -0.001 0.000 0.301 89 F C 2.428 178.254 175.800 0.044 0.000 1.082 89 F CA 1.540 59.601 58.000 0.102 0.000 1.360 89 F CB -1.804 37.269 39.000 0.122 0.000 1.041 89 F HN -0.030 nan 8.300 nan 0.000 0.512 90 G N -0.887 108.179 108.800 0.443 0.000 2.813 90 G HA2 0.305 4.265 3.960 -0.001 0.000 0.209 90 G HA3 0.305 4.265 3.960 -0.001 0.000 0.209 90 G C 0.731 175.739 174.900 0.181 0.000 1.150 90 G CA 0.540 45.879 45.100 0.399 0.000 0.785 90 G HN 0.452 nan 8.290 nan 0.000 0.535 109 W N 1.451 122.797 121.300 0.076 0.000 2.523 109 W HA 0.100 4.759 4.660 -0.001 0.000 0.278 109 W C 1.563 178.094 176.519 0.019 0.000 1.236 109 W CA 2.153 59.514 57.345 0.027 0.000 1.306 109 W CB -0.057 29.406 29.460 0.004 0.000 1.101 109 W HN -0.124 nan 8.180 nan 0.000 0.577 110 T N -0.485 114.166 114.554 0.162 0.000 3.054 110 T HA -0.066 4.284 4.350 -0.001 0.000 0.259 110 T C 1.804 176.444 174.700 -0.100 0.000 1.092 110 T CA 1.278 63.368 62.100 -0.017 0.000 1.121 110 T CB -0.203 68.786 68.868 0.201 0.000 0.912 110 T HN 0.000 nan 8.240 nan 0.000 0.489 111 S N 1.326 116.967 115.700 -0.097 0.000 2.382 111 S HA -0.075 4.395 4.470 -0.001 0.000 0.228 111 S C 2.486 176.937 174.600 -0.249 0.000 1.027 111 S CA 1.461 59.563 58.200 -0.164 0.000 0.991 111 S CB -0.672 62.392 63.200 -0.226 0.000 0.823 111 S HN 0.680 nan 8.310 nan 0.000 0.469 112 I N 1.240 121.610 120.570 -0.333 0.000 2.716 112 I HA 0.014 4.184 4.170 -0.001 0.000 0.259 112 I C 2.115 178.073 176.117 -0.264 0.000 1.172 112 I CA 1.840 62.948 61.300 -0.320 0.000 1.478 112 I CB -1.301 36.497 38.000 -0.336 0.000 1.104 112 I HN 0.307 nan 8.210 nan 0.000 0.439 113 D N 0.648 120.862 120.400 -0.311 0.000 2.178 113 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 113 D C 1.993 178.213 176.300 -0.134 0.000 0.980 113 D CA 1.886 55.733 54.000 -0.256 0.000 0.842 113 D CB 0.095 40.680 40.800 -0.357 0.000 0.948 113 D HN 0.464 nan 8.370 nan 0.000 0.472 114 V N 0.316 120.163 119.914 -0.112 0.000 2.346 114 V HA -0.026 4.094 4.120 -0.001 0.000 0.244 114 V C 2.343 178.396 176.094 -0.068 0.000 1.037 114 V CA 1.742 64.011 62.300 -0.051 0.000 1.029 114 V CB -0.882 30.929 31.823 -0.019 0.000 0.663 114 V HN 0.229 nan 8.190 nan 0.000 0.454 115 L N 0.038 121.198 121.223 -0.105 0.000 2.081 115 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 115 L C 2.471 179.267 176.870 -0.124 0.000 1.080 115 L CA 2.623 57.394 54.840 -0.114 0.000 0.754 115 L CB -0.853 41.107 42.059 -0.165 0.000 0.893 115 L HN 0.521 nan 8.230 nan 0.000 0.433 116 C N -2.209 117.008 119.300 -0.138 0.000 2.541 116 C HA -0.077 4.382 4.460 -0.001 0.000 0.282 116 C C 2.650 177.576 174.990 -0.108 0.000 1.263 116 C CA 0.775 59.716 59.018 -0.128 0.000 1.709 116 C CB -0.815 26.859 27.740 -0.110 0.000 2.097 116 C HN 0.450 nan 8.230 nan 0.000 0.480 117 V N 1.652 121.487 119.914 -0.131 0.000 2.427 117 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 117 V C 2.513 178.547 176.094 -0.099 0.000 1.051 117 V CA 2.440 64.614 62.300 -0.210 0.000 1.048 117 V CB -1.426 30.144 31.823 -0.422 0.000 0.666 117 V HN 0.816 nan 8.190 nan 0.000 0.456 118 T N -2.025 112.503 114.554 -0.044 0.000 3.163 118 T HA 0.201 4.550 4.350 -0.001 0.000 0.260 118 T C 1.335 176.020 174.700 -0.026 0.000 1.156 118 T CA 0.990 63.088 62.100 -0.003 0.000 1.072 118 T CB 0.087 68.971 68.868 0.027 0.000 0.937 118 T HN 0.448 nan 8.240 nan 0.000 0.528 119 A N 0.198 122.990 122.820 -0.046 0.000 2.192 119 A HA 0.686 5.006 4.320 -0.001 0.000 0.208 119 A C 2.574 180.106 177.584 -0.087 0.000 1.220 119 A CA 0.826 52.852 52.037 -0.019 0.000 0.900 119 A CB -0.784 18.241 19.000 0.042 0.000 0.937 119 A HN 0.605 nan 8.150 nan 0.000 0.487 120 S N 0.503 116.102 115.700 -0.167 0.000 2.325 120 S HA 0.035 4.505 4.470 -0.001 0.000 0.213 120 S C 1.814 176.083 174.600 -0.551 0.000 1.031 120 S CA 1.447 59.428 58.200 -0.365 0.000 0.984 120 S CB -0.438 62.498 63.200 -0.439 0.000 0.939 120 S HN 0.222 nan 8.310 nan 0.000 0.438 121 I N 2.172 122.416 120.570 -0.544 0.000 2.657 121 I HA -0.156 4.013 4.170 -0.001 0.000 0.261 121 I C 2.607 178.575 176.117 -0.248 0.000 1.212 121 I CA 1.815 62.884 61.300 -0.386 0.000 1.453 121 I CB -1.206 36.796 38.000 0.003 0.000 1.092 121 I HN 0.612 nan 8.210 nan 0.000 0.452 122 E N -0.146 119.936 120.200 -0.196 0.000 2.076 122 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 122 E C 2.065 178.557 176.600 -0.180 0.000 0.979 122 E CA 1.472 57.782 56.400 -0.149 0.000 0.807 122 E CB -1.068 28.576 29.700 -0.093 0.000 0.761 122 E HN 0.506 nan 8.360 nan 0.000 0.454 123 T N 1.146 115.581 114.554 -0.199 0.000 2.942 123 T HA 0.051 4.401 4.350 -0.001 0.000 0.265 123 T C 1.912 176.477 174.700 -0.224 0.000 1.062 123 T CA 0.598 62.565 62.100 -0.222 0.000 1.139 123 T CB -0.095 68.677 68.868 -0.159 0.000 0.883 123 T HN 0.191 nan 8.240 nan 0.000 0.468 124 L N 1.082 122.148 121.223 -0.260 0.000 2.187 124 L HA -0.129 4.210 4.340 -0.001 0.000 0.213 124 L C 2.778 179.544 176.870 -0.173 0.000 1.100 124 L CA 1.310 56.003 54.840 -0.244 0.000 0.765 124 L CB -1.168 40.683 42.059 -0.346 0.000 0.904 124 L HN 0.478 nan 8.230 nan 0.000 0.437 125 C N -0.956 118.243 119.300 -0.168 0.000 2.475 125 C HA -0.049 4.410 4.460 -0.001 0.000 0.279 125 C C 2.815 177.735 174.990 -0.117 0.000 1.322 125 C CA 0.292 59.238 59.018 -0.120 0.000 1.734 125 C CB -0.527 27.141 27.740 -0.119 0.000 2.005 125 C HN 0.310 nan 8.230 nan 0.000 0.495 126 V N 1.222 121.022 119.914 -0.189 0.000 2.392 126 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 126 V C 2.288 178.281 176.094 -0.168 0.000 1.059 126 V CA 2.157 64.298 62.300 -0.265 0.000 1.051 126 V CB -0.613 30.899 31.823 -0.518 0.000 0.658 126 V HN 0.501 nan 8.190 nan 0.000 0.455 127 I N 0.740 121.254 120.570 -0.094 0.000 2.133 127 I HA -0.168 4.001 4.170 -0.001 0.000 0.238 127 I C 2.570 178.749 176.117 0.102 0.000 1.074 127 I CA 1.836 63.167 61.300 0.052 0.000 1.342 127 I CB -0.973 37.056 38.000 0.047 0.000 1.053 127 I HN 0.197 nan 8.210 nan 0.000 0.404 128 A N -0.383 122.484 122.820 0.077 0.000 2.024 128 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 128 A C 2.373 180.085 177.584 0.213 0.000 1.164 128 A CA 1.871 54.016 52.037 0.180 0.000 0.643 128 A CB -0.881 18.213 19.000 0.157 0.000 0.806 128 A HN 0.290 nan 8.150 nan 0.000 0.451 129 V N -0.078 119.923 119.914 0.146 0.000 2.725 129 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 129 V C 2.297 178.575 176.094 0.305 0.000 1.058 129 V CA 1.715 64.139 62.300 0.206 0.000 1.080 129 V CB -0.365 31.506 31.823 0.080 0.000 0.713 129 V HN 0.688 nan 8.190 nan 0.000 0.465 130 D N 1.305 121.810 120.400 0.176 0.000 2.103 130 D HA -0.177 4.463 4.640 -0.001 0.000 0.199 130 D C 2.286 178.718 176.300 0.220 0.000 0.978 130 D CA 1.878 55.983 54.000 0.175 0.000 0.829 130 D CB 0.265 41.186 40.800 0.202 0.000 0.981 130 D HN 0.345 nan 8.370 nan 0.000 0.464 131 R N -0.039 120.589 120.500 0.212 0.000 2.189 131 R HA -0.167 4.173 4.340 -0.001 0.000 0.223 131 R C 2.129 178.536 176.300 0.178 0.000 1.092 131 R CA 1.553 57.748 56.100 0.159 0.000 0.989 131 R CB -1.948 28.484 30.300 0.220 0.000 0.876 131 R HN 0.525 nan 8.270 nan 0.000 0.457 132 Y N -0.350 120.045 120.300 0.159 0.000 2.184 132 Y HA 0.009 4.559 4.550 -0.001 0.000 0.290 132 Y C 1.757 177.700 175.900 0.071 0.000 1.129 132 Y CA 1.412 59.578 58.100 0.110 0.000 1.144 132 Y CB -0.144 38.394 38.460 0.130 0.000 0.995 132 Y HN 0.205 nan 8.280 nan 0.000 0.513 133 F N -0.016 119.973 119.950 0.065 0.000 2.583 133 F HA -0.049 4.478 4.527 -0.001 0.000 0.297 133 F C 2.196 177.930 175.800 -0.110 0.000 1.131 133 F CA 0.920 58.900 58.000 -0.032 0.000 1.467 133 F CB -0.501 38.535 39.000 0.061 0.000 1.097 133 F HN 0.223 nan 8.300 nan 0.000 0.586 134 A N -0.807 122.011 122.820 -0.004 0.000 2.035 134 A HA 0.151 4.470 4.320 -0.001 0.000 0.208 134 A C 2.133 179.615 177.584 -0.171 0.000 1.206 134 A CA 0.346 52.306 52.037 -0.129 0.000 0.773 134 A CB -0.329 18.497 19.000 -0.291 0.000 0.878 134 A HN 0.275 nan 8.150 nan 0.000 0.469 135 I N -1.125 119.336 120.570 -0.182 0.000 2.296 135 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 135 I C 2.528 178.497 176.117 -0.247 0.000 1.087 135 I CA 1.633 62.834 61.300 -0.164 0.000 1.393 135 I CB -0.271 37.623 38.000 -0.177 0.000 1.093 135 I HN 0.285 nan 8.210 nan 0.000 0.421 136 T N 0.455 114.751 114.554 -0.431 0.000 3.025 136 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 136 T C 1.083 175.625 174.700 -0.264 0.000 1.126 136 T CA 0.394 62.232 62.100 -0.437 0.000 1.105 136 T CB -0.305 68.099 68.868 -0.773 0.000 0.884 136 T HN 0.241 nan 8.240 nan 0.000 0.522 137 S N 1.117 116.703 115.700 -0.190 0.000 2.573 137 S HA 0.137 4.606 4.470 -0.001 0.000 0.277 137 S C -0.882 173.706 174.600 -0.021 0.000 1.346 137 S CA -1.021 57.137 58.200 -0.070 0.000 1.034 137 S CB 0.957 64.149 63.200 -0.012 0.000 0.879 137 S HN 0.274 nan 8.310 nan 0.000 0.528 138 P HA 0.113 nan 4.420 nan 0.000 0.220 138 P C 1.040 178.428 177.300 0.146 0.000 1.154 138 P CA 0.550 63.689 63.100 0.066 0.000 0.837 138 P CB 0.027 31.767 31.700 0.067 0.000 0.815 139 F N 0.688 120.640 119.950 0.004 0.000 2.202 139 F HA 0.283 4.810 4.527 -0.001 0.000 0.266 139 F C 1.078 176.903 175.800 0.042 0.000 1.173 139 F CA 0.213 58.224 58.000 0.019 0.000 1.075 139 F CB 0.168 39.177 39.000 0.015 0.000 1.046 139 F HN -0.379 nan 8.300 nan 0.000 0.531 140 K N -0.518 119.787 120.400 -0.158 0.000 2.166 140 K HA 0.133 4.453 4.320 -0.001 0.000 0.245 140 K C -1.416 175.210 176.600 0.042 0.000 0.967 140 K CA -0.892 55.270 56.287 -0.207 0.000 0.863 140 K CB 1.367 33.729 32.500 -0.231 0.000 1.107 140 K HN 0.316 nan 8.250 nan 0.000 0.436 141 Y N 3.533 123.826 120.300 -0.012 0.000 2.529 141 Y HA -0.011 4.538 4.550 -0.001 0.000 0.342 141 Y C -0.715 175.227 175.900 0.069 0.000 1.249 141 Y CA 0.807 58.947 58.100 0.066 0.000 1.810 141 Y CB -0.128 38.413 38.460 0.136 0.000 1.653 141 Y HN 0.452 nan 8.280 nan 0.000 0.451 142 Q N 3.869 123.574 119.800 -0.159 0.000 2.430 142 Q HA 0.195 4.535 4.340 -0.001 0.000 0.253 142 Q C -1.370 174.597 176.000 -0.056 0.000 0.945 142 Q CA -0.508 55.239 55.803 -0.093 0.000 0.964 142 Q CB 1.496 30.250 28.738 0.027 0.000 1.460 142 Q HN 0.499 nan 8.270 nan 0.000 0.428 143 S N 2.729 118.395 115.700 -0.056 0.000 2.579 143 S HA 0.236 4.706 4.470 -0.001 0.000 0.275 143 S C 1.024 175.638 174.600 0.023 0.000 1.345 143 S CA -0.221 57.982 58.200 0.005 0.000 1.031 143 S CB 0.370 63.581 63.200 0.018 0.000 0.892 143 S HN 0.633 nan 8.310 nan 0.000 0.529 144 L N 3.262 124.513 121.223 0.047 0.000 2.591 144 L HA 0.176 4.515 4.340 -0.001 0.000 0.228 144 L C 0.202 177.068 176.870 -0.007 0.000 1.133 144 L CA -0.157 54.703 54.840 0.033 0.000 0.880 144 L CB -0.277 41.822 42.059 0.066 0.000 1.033 144 L HN 0.418 nan 8.230 nan 0.000 0.450 145 L N 2.153 123.364 121.223 -0.020 0.000 2.500 145 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 145 L C 0.974 177.808 176.870 -0.060 0.000 1.149 145 L CA 0.721 55.540 54.840 -0.035 0.000 0.897 145 L CB 0.553 42.615 42.059 0.005 0.000 1.178 145 L HN 0.242 nan 8.230 nan 0.000 0.473 146 T N 0.193 114.706 114.554 -0.069 0.000 2.828 146 T HA 0.294 4.644 4.350 -0.001 0.000 0.290 146 T C 1.512 176.120 174.700 -0.153 0.000 1.019 146 T CA 0.010 62.054 62.100 -0.093 0.000 1.031 146 T CB 0.920 69.744 68.868 -0.074 0.000 1.001 146 T HN 0.639 nan 8.240 nan 0.000 0.531 147 K N 1.439 121.724 120.400 -0.192 0.000 2.074 147 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 147 K C 1.962 178.387 176.600 -0.293 0.000 1.048 147 K CA 2.270 58.367 56.287 -0.317 0.000 0.926 147 K CB -1.673 30.663 32.500 -0.274 0.000 0.713 147 K HN 0.950 nan 8.250 nan 0.000 0.444 148 N N -0.451 118.146 118.700 -0.171 0.000 2.409 148 N HA -0.090 4.650 4.740 -0.001 0.000 0.179 148 N C 1.568 177.020 175.510 -0.095 0.000 1.032 148 N CA 0.765 53.743 53.050 -0.120 0.000 0.898 148 N CB 0.070 38.510 38.487 -0.079 0.000 0.971 148 N HN 0.430 nan 8.380 nan 0.000 0.441 149 K N 0.163 120.507 120.400 -0.093 0.000 2.426 149 K HA 0.207 4.527 4.320 -0.001 0.000 0.193 149 K C 1.657 178.231 176.600 -0.043 0.000 1.028 149 K CA 0.354 56.602 56.287 -0.065 0.000 1.047 149 K CB 0.344 32.810 32.500 -0.058 0.000 0.821 149 K HN 0.216 nan 8.250 nan 0.000 0.513 150 A N 1.153 123.930 122.820 -0.072 0.000 2.030 150 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 150 A C 1.885 179.511 177.584 0.070 0.000 1.164 150 A CA 0.509 52.558 52.037 0.019 0.000 0.697 150 A CB 0.001 18.875 19.000 -0.211 0.000 0.827 150 A HN 0.117 nan 8.150 nan 0.000 0.457 151 R N -0.134 120.346 120.500 -0.033 0.000 2.119 151 R HA -0.068 4.271 4.340 -0.001 0.000 0.222 151 R C 2.042 178.309 176.300 -0.055 0.000 1.088 151 R CA 1.457 57.561 56.100 0.007 0.000 0.984 151 R CB -0.425 29.877 30.300 0.004 0.000 0.884 151 R HN 0.548 nan 8.270 nan 0.000 0.447 152 V N -0.150 119.730 119.914 -0.056 0.000 2.719 152 V HA -0.069 4.051 4.120 -0.001 0.000 0.252 152 V C 2.024 178.062 176.094 -0.093 0.000 1.065 152 V CA 1.321 63.577 62.300 -0.073 0.000 1.086 152 V CB -0.680 31.109 31.823 -0.056 0.000 0.700 152 V HN 0.330 nan 8.190 nan 0.000 0.467 153 I N -2.952 117.573 120.570 -0.075 0.000 3.059 153 I HA 0.087 4.257 4.170 -0.001 0.000 0.270 153 I C 2.306 178.317 176.117 -0.177 0.000 1.238 153 I CA 0.794 62.026 61.300 -0.113 0.000 1.478 153 I CB -0.352 37.587 38.000 -0.100 0.000 1.097 153 I HN 0.123 nan 8.210 nan 0.000 0.455 154 I N 1.230 121.704 120.570 -0.159 0.000 2.333 154 I HA -0.138 4.032 4.170 -0.001 0.000 0.246 154 I C 2.406 178.108 176.117 -0.691 0.000 1.106 154 I CA 1.241 62.341 61.300 -0.333 0.000 1.411 154 I CB -0.637 37.241 38.000 -0.202 0.000 1.082 154 I HN 0.353 nan 8.210 nan 0.000 0.420 155 L N 0.971 121.885 121.223 -0.514 0.000 2.141 155 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 155 L C 2.695 179.426 176.870 -0.232 0.000 1.094 155 L CA 2.177 56.746 54.840 -0.452 0.000 0.763 155 L CB -0.773 41.156 42.059 -0.218 0.000 0.908 155 L HN 0.264 nan 8.230 nan 0.000 0.437 156 M N -2.541 116.948 119.600 -0.185 0.000 2.349 156 M HA 0.021 4.501 4.480 -0.001 0.000 0.266 156 M C 2.239 178.492 176.300 -0.079 0.000 1.076 156 M CA 1.992 57.233 55.300 -0.097 0.000 1.126 156 M CB -1.744 30.801 32.600 -0.091 0.000 1.392 156 M HN 0.166 nan 8.290 nan 0.000 0.440 157 V N -0.956 118.870 119.914 -0.147 0.000 2.515 157 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 157 V C 2.318 178.485 176.094 0.122 0.000 1.058 157 V CA 1.694 63.953 62.300 -0.070 0.000 1.064 157 V CB -0.793 30.949 31.823 -0.135 0.000 0.675 157 V HN 0.892 nan 8.190 nan 0.000 0.461 158 W N -0.226 121.051 121.300 -0.038 0.000 2.407 158 W HA 0.074 4.734 4.660 -0.000 0.000 0.305 158 W C 2.305 178.807 176.519 -0.029 0.000 1.196 158 W CA 0.267 57.592 57.345 -0.033 0.000 1.311 158 W CB -1.233 28.215 29.460 -0.021 0.000 1.135 158 W HN 0.214 nan 8.180 nan 0.000 0.514 159 I N -0.006 120.689 120.570 0.209 0.000 2.163 159 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 159 I C 2.145 178.305 176.117 0.071 0.000 1.085 159 I CA 1.316 62.684 61.300 0.115 0.000 1.347 159 I CB -1.093 36.951 38.000 0.073 0.000 1.044 159 I HN -0.265 nan 8.210 nan 0.000 0.408 160 V N -0.169 119.776 119.914 0.052 0.000 2.515 160 V HA -0.257 3.863 4.120 -0.001 0.000 0.250 160 V C 2.506 178.621 176.094 0.034 0.000 1.058 160 V CA 2.091 64.409 62.300 0.029 0.000 1.064 160 V CB -0.428 31.398 31.823 0.006 0.000 0.675 160 V HN 0.433 nan 8.190 nan 0.000 0.461 161 S N 0.015 115.747 115.700 0.054 0.000 2.481 161 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 161 S C 1.886 176.502 174.600 0.026 0.000 0.996 161 S CA 1.203 59.428 58.200 0.042 0.000 0.942 161 S CB -0.138 63.099 63.200 0.062 0.000 0.768 161 S HN 0.654 nan 8.310 nan 0.000 0.520 162 G N 0.831 109.652 108.800 0.035 0.000 2.510 162 G HA2 0.118 4.078 3.960 -0.001 0.000 0.212 162 G HA3 0.118 4.078 3.960 -0.001 0.000 0.212 162 G C 1.160 176.069 174.900 0.016 0.000 1.151 162 G CA 0.024 45.131 45.100 0.013 0.000 0.817 162 G HN 0.503 nan 8.290 nan 0.000 0.534 163 L N 0.755 121.994 121.223 0.027 0.000 2.622 163 L HA 0.144 4.483 4.340 -0.001 0.000 0.233 163 L C 1.520 178.404 176.870 0.024 0.000 1.156 163 L CA 0.232 55.087 54.840 0.025 0.000 0.866 163 L CB -0.266 41.808 42.059 0.026 0.000 0.980 163 L HN 0.176 nan 8.230 nan 0.000 0.448 204 S N 1.607 117.444 115.700 0.228 0.000 2.603 204 S HA 0.216 4.686 4.470 -0.001 0.000 0.229 204 S C 1.260 176.025 174.600 0.274 0.000 0.972 204 S CA 0.492 58.896 58.200 0.339 0.000 0.935 204 S CB -0.145 63.297 63.200 0.404 0.000 0.769 204 S HN 0.535 nan 8.310 nan 0.000 0.536 205 I N -0.150 120.525 120.570 0.176 0.000 3.526 205 I HA 0.129 4.299 4.170 -0.001 0.000 0.294 205 I C 1.771 177.934 176.117 0.076 0.000 1.229 205 I CA 0.604 61.978 61.300 0.124 0.000 1.408 205 I CB -0.722 37.332 38.000 0.090 0.000 1.127 205 I HN 0.120 nan 8.210 nan 0.000 0.439 206 V N -0.304 119.657 119.914 0.079 0.000 2.725 206 V HA 0.009 4.129 4.120 -0.001 0.000 0.247 206 V C 2.110 178.228 176.094 0.040 0.000 1.058 206 V CA 1.555 63.884 62.300 0.048 0.000 1.080 206 V CB 0.067 31.919 31.823 0.048 0.000 0.713 206 V HN 0.365 nan 8.190 nan 0.000 0.465 207 S N -2.264 113.481 115.700 0.075 0.000 2.603 207 S HA 0.249 4.719 4.470 -0.001 0.000 0.232 207 S C 0.986 175.620 174.600 0.056 0.000 1.016 207 S CA -0.208 58.029 58.200 0.062 0.000 0.976 207 S CB 0.291 63.547 63.200 0.093 0.000 0.921 207 S HN 0.538 nan 8.310 nan 0.000 0.516 208 F N 0.268 120.130 119.950 -0.146 0.000 2.347 208 F HA 0.240 4.767 4.527 -0.001 0.000 0.266 208 F C 2.276 177.959 175.800 -0.195 0.000 0.884 208 F CA 0.652 58.454 58.000 -0.329 0.000 1.123 208 F CB -0.602 37.911 39.000 -0.811 0.000 1.098 208 F HN 0.111 nan 8.300 nan 0.000 0.803 209 Y N 0.706 120.967 120.300 -0.065 0.000 2.036 209 Y HA -0.143 4.407 4.550 -0.001 0.000 0.273 209 Y C 2.518 178.330 175.900 -0.146 0.000 1.135 209 Y CA 2.701 60.733 58.100 -0.113 0.000 1.106 209 Y CB -1.485 37.017 38.460 0.069 0.000 0.976 209 Y HN 0.032 nan 8.280 nan 0.000 0.483 210 V N 1.979 121.850 119.914 -0.071 0.000 2.250 210 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 210 V C 0.254 176.292 176.094 -0.094 0.000 1.060 210 V CA 2.852 65.112 62.300 -0.066 0.000 1.030 210 V CB -1.674 30.125 31.823 -0.040 0.000 0.643 210 V HN 0.652 nan 8.190 nan 0.000 0.445 211 P HA -0.100 nan 4.420 nan 0.000 0.226 211 P C 1.775 178.976 177.300 -0.165 0.000 1.153 211 P CA 1.321 64.342 63.100 -0.132 0.000 0.777 211 P CB 0.114 31.733 31.700 -0.135 0.000 0.794 212 L N -1.189 119.884 121.223 -0.250 0.000 2.253 212 L HA 0.022 4.361 4.340 -0.001 0.000 0.205 212 L C 2.304 179.111 176.870 -0.105 0.000 1.078 212 L CA 0.615 55.301 54.840 -0.258 0.000 0.805 212 L CB -0.425 41.307 42.059 -0.545 0.000 0.963 212 L HN -0.291 nan 8.230 nan 0.000 0.459 213 V N 1.585 121.461 119.914 -0.063 0.000 2.233 213 V HA -0.347 3.773 4.120 -0.001 0.000 0.247 213 V C 2.450 178.677 176.094 0.221 0.000 1.050 213 V CA 2.587 64.948 62.300 0.101 0.000 1.010 213 V CB -0.596 31.242 31.823 0.025 0.000 0.637 213 V HN 0.620 nan 8.190 nan 0.000 0.444 214 I N -1.874 118.741 120.570 0.074 0.000 2.439 214 I HA -0.200 3.970 4.170 -0.001 0.000 0.251 214 I C 2.412 178.590 176.117 0.102 0.000 1.139 214 I CA 1.830 63.178 61.300 0.079 0.000 1.438 214 I CB -0.625 37.370 38.000 -0.009 0.000 1.085 214 I HN 0.322 nan 8.210 nan 0.000 0.427 215 M N 1.859 121.484 119.600 0.041 0.000 2.279 215 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 215 M C 1.946 178.288 176.300 0.070 0.000 1.062 215 M CA 1.762 57.074 55.300 0.021 0.000 1.099 215 M CB -0.401 32.164 32.600 -0.058 0.000 1.394 215 M HN 0.244 nan 8.290 nan 0.000 0.426 216 V N 0.130 120.087 119.914 0.071 0.000 2.599 216 V HA -0.171 3.949 4.120 -0.001 0.000 0.245 216 V C 2.013 178.078 176.094 -0.048 0.000 1.046 216 V CA 1.218 63.517 62.300 -0.003 0.000 1.065 216 V CB -0.771 30.966 31.823 -0.144 0.000 0.703 216 V HN 0.295 nan 8.190 nan 0.000 0.464 217 F N -0.342 119.624 119.950 0.026 0.000 2.187 217 F HA -0.042 4.485 4.527 -0.001 0.000 0.295 217 F C 2.302 178.098 175.800 -0.005 0.000 1.091 217 F CA 1.148 59.152 58.000 0.006 0.000 1.308 217 F CB -0.763 38.224 39.000 -0.021 0.000 1.030 217 F HN -0.109 nan 8.300 nan 0.000 0.487 218 V N -0.697 119.317 119.914 0.167 0.000 2.407 218 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 218 V C 2.032 178.193 176.094 0.111 0.000 1.055 218 V CA 1.976 64.294 62.300 0.030 0.000 1.049 218 V CB -0.847 30.968 31.823 -0.012 0.000 0.662 218 V HN 0.469 nan 8.190 nan 0.000 0.455 219 Y N 0.010 120.341 120.300 0.051 0.000 2.337 219 Y HA -0.134 4.416 4.550 -0.001 0.000 0.293 219 Y C 2.784 178.745 175.900 0.102 0.000 1.123 219 Y CA 1.499 59.649 58.100 0.085 0.000 1.201 219 Y CB -0.017 38.473 38.460 0.050 0.000 1.011 219 Y HN 0.210 nan 8.280 nan 0.000 0.545 220 S N 0.283 115.954 115.700 -0.049 0.000 2.368 220 S HA -0.248 4.222 4.470 -0.001 0.000 0.225 220 S C 2.167 176.743 174.600 -0.040 0.000 1.030 220 S CA 1.596 59.729 58.200 -0.112 0.000 0.999 220 S CB -0.423 62.722 63.200 -0.092 0.000 0.844 220 S HN 0.581 nan 8.310 nan 0.000 0.459 221 R N 0.566 121.080 120.500 0.024 0.000 2.105 221 R HA -0.012 4.328 4.340 -0.001 0.000 0.239 221 R C 1.961 178.316 176.300 0.092 0.000 1.135 221 R CA 1.769 57.915 56.100 0.076 0.000 0.967 221 R CB -0.849 29.508 30.300 0.095 0.000 0.861 221 R HN 0.350 nan 8.270 nan 0.000 0.442 222 V N 0.192 120.151 119.914 0.074 0.000 2.270 222 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 222 V C 1.963 178.031 176.094 -0.044 0.000 1.043 222 V CA 1.980 64.316 62.300 0.060 0.000 1.014 222 V CB -0.650 31.245 31.823 0.120 0.000 0.645 222 V HN 0.365 nan 8.190 nan 0.000 0.447 223 F N 0.495 120.253 119.950 -0.321 0.000 2.250 223 F HA -0.200 4.327 4.527 -0.001 0.000 0.301 223 F C 2.493 178.242 175.800 -0.085 0.000 1.077 223 F CA 1.539 59.398 58.000 -0.235 0.000 1.348 223 F CB -0.061 38.707 39.000 -0.386 0.000 1.040 223 F HN 0.161 nan 8.300 nan 0.000 0.509 224 Q N 0.052 119.868 119.800 0.028 0.000 2.062 224 Q HA -0.193 4.147 4.340 -0.001 0.000 0.196 224 Q C 2.154 178.103 176.000 -0.084 0.000 0.967 224 Q CA 1.629 57.431 55.803 -0.003 0.000 0.832 224 Q CB -0.652 28.114 28.738 0.046 0.000 0.899 224 Q HN 0.460 nan 8.270 nan 0.000 0.442 225 E N 1.022 121.172 120.200 -0.083 0.000 2.150 225 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 225 E C 1.642 178.107 176.600 -0.225 0.000 0.985 225 E CA 1.127 57.452 56.400 -0.126 0.000 0.814 225 E CB -0.168 29.464 29.700 -0.113 0.000 0.752 225 E HN 0.293 nan 8.360 nan 0.000 0.466 226 A N -0.103 122.554 122.820 -0.271 0.000 2.121 226 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 226 A C 2.204 179.679 177.584 -0.182 0.000 1.154 226 A CA 1.886 53.691 52.037 -0.388 0.000 0.679 226 A CB -0.697 18.173 19.000 -0.218 0.000 0.795 226 A HN 0.317 nan 8.150 nan 0.000 0.458 227 K N 0.187 120.461 120.400 -0.211 0.000 2.168 227 K HA 0.121 4.440 4.320 -0.001 0.000 0.201 227 K C 2.114 178.641 176.600 -0.121 0.000 1.049 227 K CA 0.945 57.122 56.287 -0.184 0.000 0.974 227 K CB -0.637 31.740 32.500 -0.206 0.000 0.792 227 K HN 0.536 nan 8.250 nan 0.000 0.463 228 R N 0.323 120.757 120.500 -0.110 0.000 2.091 228 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 228 R C 2.463 178.718 176.300 -0.075 0.000 1.136 228 R CA 2.176 58.228 56.100 -0.080 0.000 0.959 228 R CB -0.126 30.130 30.300 -0.073 0.000 0.856 228 R HN 0.657 nan 8.270 nan 0.000 0.437 229 Q N 0.073 119.812 119.800 -0.103 0.000 2.212 229 Q HA -0.106 4.234 4.340 -0.001 0.000 0.199 229 Q C 2.121 178.142 176.000 0.034 0.000 0.950 229 Q CA 0.712 56.474 55.803 -0.069 0.000 0.863 229 Q CB 0.019 28.654 28.738 -0.172 0.000 0.944 229 Q HN 0.339 nan 8.270 nan 0.000 0.465 230 L N 0.915 122.180 121.223 0.070 0.000 2.043 230 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 230 L C 1.594 178.457 176.870 -0.012 0.000 1.075 230 L CA 1.897 56.809 54.840 0.120 0.000 0.752 230 L CB -0.064 41.971 42.059 -0.041 0.000 0.891 230 L HN 0.228 nan 8.230 nan 0.000 0.432 231 Q N -1.082 118.693 119.800 -0.042 0.000 2.157 231 Q HA 0.222 4.562 4.340 -0.001 0.000 0.229 231 Q C 1.310 177.292 176.000 -0.030 0.000 0.827 231 Q CA 0.676 56.452 55.803 -0.045 0.000 1.055 231 Q CB 0.119 28.822 28.738 -0.058 0.000 1.157 231 Q HN 0.424 nan 8.270 nan 0.000 0.482 232 K N 0.013 120.400 120.400 -0.021 0.000 2.487 232 K HA 0.187 4.506 4.320 -0.001 0.000 0.192 232 K C 0.527 177.118 176.600 -0.016 0.000 1.027 232 K CA 0.335 56.611 56.287 -0.020 0.000 1.054 232 K CB -0.555 31.932 32.500 -0.021 0.000 0.824 232 K HN 0.394 nan 8.250 nan 0.000 0.510 233 I N 1.768 122.329 120.570 -0.014 0.000 2.754 233 I HA -0.008 4.161 4.170 -0.001 0.000 0.285 233 I C 0.241 176.344 176.117 -0.024 0.000 1.166 233 I CA -0.600 60.688 61.300 -0.019 0.000 1.417 233 I CB 0.839 38.824 38.000 -0.025 0.000 1.382 233 I HN 0.267 nan 8.210 nan 0.000 0.588 234 D N 4.856 125.238 120.400 -0.029 0.000 2.451 234 D HA -0.077 4.563 4.640 -0.001 0.000 0.254 234 D C 0.880 177.169 176.300 -0.017 0.000 1.204 234 D CA 0.337 54.321 54.000 -0.027 0.000 0.896 234 D CB 0.841 41.618 40.800 -0.038 0.000 1.136 234 D HN 0.343 nan 8.370 nan 0.000 0.499 235 K N 1.504 121.902 120.400 -0.004 0.000 2.152 235 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 235 K C 1.887 178.525 176.600 0.063 0.000 1.048 235 K CA 1.023 57.322 56.287 0.019 0.000 0.933 235 K CB -0.001 32.513 32.500 0.022 0.000 0.721 235 K HN 0.254 nan 8.250 nan 0.000 0.447 236 S N 0.745 116.484 115.700 0.065 0.000 2.442 236 S HA -0.083 4.386 4.470 -0.001 0.000 0.236 236 S C 0.402 175.076 174.600 0.124 0.000 1.007 236 S CA 0.487 58.781 58.200 0.157 0.000 0.965 236 S CB -0.159 63.065 63.200 0.041 0.000 0.773 236 S HN 0.256 nan 8.310 nan 0.000 0.504 237 E N 0.853 121.055 120.200 0.004 0.000 2.159 237 E HA 0.303 4.653 4.350 -0.001 0.000 0.272 237 E C 0.857 177.431 176.600 -0.044 0.000 1.138 237 E CA 0.284 56.628 56.400 -0.094 0.000 0.915 237 E CB 0.329 29.956 29.700 -0.121 0.000 1.028 237 E HN 0.439 nan 8.360 nan 0.000 0.423 238 G N 4.623 113.416 108.800 -0.011 0.000 2.296 238 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.188 238 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.188 238 G C 0.816 175.706 174.900 -0.017 0.000 1.000 238 G CA 0.204 45.329 45.100 0.042 0.000 0.672 238 G HN 0.515 nan 8.290 nan 0.000 0.483 239 R N -0.248 120.204 120.500 -0.078 0.000 2.568 239 R HA 0.433 4.772 4.340 -0.001 0.000 0.254 239 R C 0.503 176.388 176.300 -0.691 0.000 0.925 239 R CA 0.463 56.345 56.100 -0.363 0.000 1.025 239 R CB -0.045 29.988 30.300 -0.446 0.000 1.428 239 R HN 0.516 nan 8.270 nan 0.000 0.573 240 F N 0.655 120.616 119.950 0.018 0.000 2.733 240 F HA 0.391 4.918 4.527 -0.001 0.000 0.380 240 F C 1.357 177.183 175.800 0.043 0.000 1.324 240 F CA -0.934 57.080 58.000 0.024 0.000 1.178 240 F CB 0.113 39.114 39.000 0.001 0.000 1.093 240 F HN -0.062 nan 8.300 nan 0.000 0.512 241 H N 0.492 119.614 119.070 0.086 0.000 2.314 241 H HA -0.162 4.393 4.556 -0.001 0.000 0.288 241 H C 0.491 175.855 175.328 0.061 0.000 1.091 241 H CA 2.657 58.738 56.048 0.054 0.000 1.155 241 H CB 0.307 30.076 29.762 0.011 0.000 1.362 241 H HN 0.080 nan 8.280 nan 0.000 0.530 264 F N 3.520 123.425 119.950 -0.075 0.000 2.543 264 F HA 0.487 5.014 4.527 -0.001 0.000 0.375 264 F C 0.929 176.648 175.800 -0.135 0.000 1.075 264 F CA 0.548 58.453 58.000 -0.160 0.000 1.225 264 F CB 0.141 39.083 39.000 -0.096 0.000 1.099 264 F HN 0.984 nan 8.300 nan 0.000 0.561 265 C N 4.843 123.693 119.300 -0.750 0.000 3.301 265 C HA 0.462 4.922 4.460 -0.001 0.000 0.367 265 C C 1.010 175.622 174.990 -0.630 0.000 1.980 265 C CA -0.875 57.841 59.018 -0.504 0.000 1.349 265 C CB 0.398 27.978 27.740 -0.267 0.000 2.412 265 C HN 0.915 nan 8.230 nan 0.000 0.451 266 L N 1.179 122.203 121.223 -0.332 0.000 2.275 266 L HA 0.033 4.373 4.340 -0.001 0.000 0.215 266 L C 2.371 179.136 176.870 -0.175 0.000 1.119 266 L CA 1.900 56.606 54.840 -0.224 0.000 0.790 266 L CB -0.986 40.992 42.059 -0.135 0.000 0.919 266 L HN 0.836 nan 8.230 nan 0.000 0.443 267 K N -0.063 120.207 120.400 -0.218 0.000 2.031 267 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 267 K C 1.639 178.104 176.600 -0.226 0.000 1.049 267 K CA 1.247 57.433 56.287 -0.168 0.000 0.939 267 K CB -0.056 32.359 32.500 -0.141 0.000 0.717 267 K HN 0.364 nan 8.250 nan 0.000 0.438 268 E N -0.155 119.787 120.200 -0.430 0.000 2.516 268 E HA -0.152 4.198 4.350 -0.001 0.000 0.199 268 E C 1.344 177.659 176.600 -0.475 0.000 1.069 268 E CA 0.570 56.635 56.400 -0.559 0.000 0.876 268 E CB -0.219 28.893 29.700 -0.980 0.000 0.843 268 E HN 0.443 nan 8.360 nan 0.000 0.530 269 H N 0.281 119.049 119.070 -0.504 0.000 2.553 269 H HA 0.108 4.664 4.556 -0.001 0.000 0.265 269 H C 1.266 176.596 175.328 0.004 0.000 0.964 269 H CA 0.646 56.587 56.048 -0.177 0.000 1.156 269 H CB 0.458 30.102 29.762 -0.197 0.000 1.411 269 H HN -0.189 nan 8.280 nan 0.000 0.558 270 K N -0.364 120.010 120.400 -0.042 0.000 2.353 270 K HA 0.309 4.629 4.320 -0.001 0.000 0.195 270 K C 1.608 178.222 176.600 0.023 0.000 1.031 270 K CA 0.671 56.953 56.287 -0.009 0.000 1.079 270 K CB 0.582 33.090 32.500 0.015 0.000 0.857 270 K HN 0.310 nan 8.250 nan 0.000 0.535 271 A N 0.719 123.558 122.820 0.031 0.000 2.067 271 A HA 0.037 4.357 4.320 -0.001 0.000 0.217 271 A C 1.843 179.524 177.584 0.162 0.000 1.156 271 A CA 0.759 52.855 52.037 0.099 0.000 0.683 271 A CB -0.253 18.824 19.000 0.128 0.000 0.808 271 A HN 0.169 nan 8.150 nan 0.000 0.455 272 L N -0.989 120.339 121.223 0.174 0.000 2.567 272 L HA 0.077 4.417 4.340 -0.001 0.000 0.225 272 L C 2.268 179.286 176.870 0.246 0.000 1.119 272 L CA 0.688 55.692 54.840 0.272 0.000 0.871 272 L CB -0.123 42.137 42.059 0.335 0.000 1.036 272 L HN 0.453 nan 8.230 nan 0.000 0.459 273 K N 0.191 120.668 120.400 0.128 0.000 2.067 273 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 273 K C 2.062 178.716 176.600 0.090 0.000 1.048 273 K CA 1.483 57.839 56.287 0.114 0.000 0.954 273 K CB 0.046 32.587 32.500 0.068 0.000 0.737 273 K HN -0.010 nan 8.250 nan 0.000 0.444 274 T N 0.708 115.310 114.554 0.079 0.000 2.915 274 T HA 0.024 4.374 4.350 -0.001 0.000 0.269 274 T C 1.701 176.435 174.700 0.058 0.000 1.071 274 T CA 0.733 62.872 62.100 0.065 0.000 1.132 274 T CB 0.015 68.924 68.868 0.069 0.000 0.878 274 T HN 0.209 nan 8.240 nan 0.000 0.479 275 L N -0.229 121.037 121.223 0.072 0.000 2.375 275 L HA 0.294 4.633 4.340 -0.001 0.000 0.215 275 L C 2.801 179.619 176.870 -0.086 0.000 1.108 275 L CA 0.734 55.590 54.840 0.027 0.000 0.830 275 L CB -0.327 41.782 42.059 0.083 0.000 0.959 275 L HN 0.337 nan 8.230 nan 0.000 0.457 276 G N 0.836 109.627 108.800 -0.015 0.000 2.464 276 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 276 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 276 G C 1.505 176.358 174.900 -0.079 0.000 1.138 276 G CA 0.504 45.549 45.100 -0.092 0.000 0.793 276 G HN 0.476 nan 8.290 nan 0.000 0.539 277 I N -2.013 118.547 120.570 -0.017 0.000 2.703 277 I HA 0.303 4.472 4.170 -0.001 0.000 0.259 277 I C 2.330 178.451 176.117 0.007 0.000 1.151 277 I CA 0.248 61.549 61.300 0.000 0.000 1.470 277 I CB -0.113 37.900 38.000 0.021 0.000 1.112 277 I HN 0.036 nan 8.210 nan 0.000 0.437 278 I N 1.698 122.269 120.570 0.001 0.000 2.614 278 I HA -0.217 3.953 4.170 -0.001 0.000 0.258 278 I C 2.666 178.788 176.117 0.008 0.000 1.189 278 I CA 1.534 62.846 61.300 0.020 0.000 1.462 278 I CB 0.271 38.280 38.000 0.016 0.000 1.092 278 I HN 0.408 nan 8.210 nan 0.000 0.442 279 M N -1.003 118.556 119.600 -0.067 0.000 2.492 279 M HA 0.326 4.806 4.480 -0.001 0.000 0.255 279 M C 1.870 178.151 176.300 -0.031 0.000 1.139 279 M CA 1.173 56.412 55.300 -0.102 0.000 1.096 279 M CB -1.468 30.960 32.600 -0.288 0.000 1.360 279 M HN 0.324 nan 8.290 nan 0.000 0.480 280 G N -1.593 107.193 108.800 -0.023 0.000 2.986 280 G HA2 0.166 4.125 3.960 -0.001 0.000 0.213 280 G HA3 0.166 4.125 3.960 -0.001 0.000 0.213 280 G C 1.447 176.383 174.900 0.059 0.000 1.156 280 G CA 1.421 46.527 45.100 0.010 0.000 0.763 280 G HN 0.518 nan 8.290 nan 0.000 0.547 281 T N -0.860 113.751 114.554 0.094 0.000 3.033 281 T HA 0.071 4.421 4.350 -0.001 0.000 0.248 281 T C 1.783 176.593 174.700 0.184 0.000 1.040 281 T CA 0.129 62.294 62.100 0.110 0.000 1.133 281 T CB -0.200 68.724 68.868 0.093 0.000 0.895 281 T HN 0.122 nan 8.240 nan 0.000 0.465 282 F N 1.577 121.588 119.950 0.102 0.000 2.269 282 F HA 0.034 4.561 4.527 -0.001 0.000 0.301 282 F C 2.400 178.367 175.800 0.278 0.000 1.082 282 F CA 1.714 59.837 58.000 0.204 0.000 1.360 282 F CB -0.293 38.760 39.000 0.088 0.000 1.041 282 F HN 0.188 nan 8.300 nan 0.000 0.512 283 T N -0.540 114.178 114.554 0.274 0.000 2.809 283 T HA -0.077 4.273 4.350 -0.001 0.000 0.260 283 T C 1.710 176.515 174.700 0.174 0.000 1.039 283 T CA 1.153 63.382 62.100 0.215 0.000 1.141 283 T CB -0.267 68.685 68.868 0.139 0.000 0.869 283 T HN 0.132 nan 8.240 nan 0.000 0.437 284 L N 0.864 122.154 121.223 0.113 0.000 2.610 284 L HA 0.223 4.562 4.340 -0.001 0.000 0.232 284 L C 2.090 178.970 176.870 0.017 0.000 1.149 284 L CA 0.725 55.607 54.840 0.070 0.000 0.872 284 L CB -0.464 41.622 42.059 0.046 0.000 0.992 284 L HN 0.458 nan 8.230 nan 0.000 0.447 285 C N -2.861 116.431 119.300 -0.014 0.000 2.912 285 C HA 0.113 4.573 4.460 -0.001 0.000 0.274 285 C C 1.416 176.122 174.990 -0.473 0.000 1.248 285 C CA -0.374 58.506 59.018 -0.230 0.000 1.694 285 C CB -0.783 26.812 27.740 -0.241 0.000 2.024 285 C HN 0.701 nan 8.230 nan 0.000 0.605 286 W N -0.937 120.293 121.300 -0.116 0.000 2.324 286 W HA 0.385 5.045 4.660 -0.000 0.000 0.316 286 W C 1.729 178.425 176.519 0.296 0.000 0.927 286 W CA 0.238 57.596 57.345 0.021 0.000 1.438 286 W CB -0.394 28.978 29.460 -0.147 0.000 1.085 286 W HN 0.070 nan 8.180 nan 0.000 0.532 287 L N 0.137 121.596 121.223 0.394 0.000 2.049 287 L HA 0.149 4.489 4.340 -0.001 0.000 0.203 287 L C -0.029 176.984 176.870 0.237 0.000 1.074 287 L CA 1.765 56.842 54.840 0.395 0.000 0.749 287 L CB -2.168 40.073 42.059 0.302 0.000 0.907 287 L HN -0.264 nan 8.230 nan 0.000 0.439 288 P HA -0.164 nan 4.420 nan 0.000 0.219 288 P C 1.664 178.995 177.300 0.052 0.000 1.146 288 P CA 1.209 64.354 63.100 0.076 0.000 0.808 288 P CB -0.185 31.539 31.700 0.041 0.000 0.779 289 F N -1.100 118.802 119.950 -0.080 0.000 2.128 289 F HA -0.054 4.473 4.527 -0.001 0.000 0.295 289 F C 1.779 177.423 175.800 -0.260 0.000 1.100 289 F CA 1.350 59.232 58.000 -0.195 0.000 1.260 289 F CB -0.475 38.354 39.000 -0.285 0.000 1.009 289 F HN -0.251 nan 8.300 nan 0.000 0.476 290 F N 0.493 120.307 119.950 -0.226 0.000 2.661 290 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 290 F C 1.226 176.854 175.800 -0.287 0.000 1.137 290 F CA 0.240 57.963 58.000 -0.462 0.000 1.454 290 F CB -0.336 38.004 39.000 -1.101 0.000 1.103 290 F HN -0.168 nan 8.300 nan 0.000 0.577 308 Y N 0.414 120.711 120.300 -0.006 0.000 2.333 308 Y HA 0.032 4.582 4.550 -0.001 0.000 0.290 308 Y C 2.583 178.521 175.900 0.062 0.000 1.144 308 Y CA 3.238 61.336 58.100 -0.004 0.000 1.228 308 Y CB -0.623 37.815 38.460 -0.036 0.000 0.985 308 Y HN 0.452 nan 8.280 nan 0.000 0.542 309 I N -0.836 119.771 120.570 0.062 0.000 2.716 309 I HA 0.149 4.319 4.170 -0.001 0.000 0.259 309 I C 2.285 178.475 176.117 0.121 0.000 1.172 309 I CA 1.658 63.021 61.300 0.104 0.000 1.478 309 I CB -0.769 37.279 38.000 0.080 0.000 1.104 309 I HN 0.525 nan 8.210 nan 0.000 0.439 310 L N -0.415 120.850 121.223 0.070 0.000 2.179 310 L HA 0.062 4.402 4.340 -0.001 0.000 0.208 310 L C 2.213 179.164 176.870 0.135 0.000 1.096 310 L CA 1.680 56.571 54.840 0.084 0.000 0.779 310 L CB -0.396 41.663 42.059 -0.000 0.000 0.922 310 L HN 0.450 nan 8.230 nan 0.000 0.443 311 L N -0.852 120.417 121.223 0.075 0.000 2.240 311 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 311 L C 1.992 178.828 176.870 -0.056 0.000 1.106 311 L CA 1.148 56.008 54.840 0.034 0.000 0.793 311 L CB -0.573 41.520 42.059 0.058 0.000 0.927 311 L HN 0.431 nan 8.230 nan 0.000 0.446 312 N N -0.905 117.805 118.700 0.018 0.000 2.515 312 N HA -0.173 4.567 4.740 -0.001 0.000 0.185 312 N C 1.693 176.932 175.510 -0.451 0.000 1.109 312 N CA 0.170 53.021 53.050 -0.332 0.000 0.903 312 N CB 0.141 38.638 38.487 0.017 0.000 0.969 312 N HN 0.337 nan 8.380 nan 0.000 0.450 313 W N 0.494 121.620 121.300 -0.290 0.000 2.762 313 W HA 0.326 4.986 4.660 -0.001 0.000 0.265 313 W C 1.418 177.803 176.519 -0.224 0.000 1.263 313 W CA 0.075 57.351 57.345 -0.115 0.000 1.411 313 W CB 0.116 29.580 29.460 0.006 0.000 1.065 313 W HN -0.052 nan 8.180 nan 0.000 0.609 314 I N 0.426 120.892 120.570 -0.173 0.000 2.493 314 I HA -0.135 4.035 4.170 -0.001 0.000 0.254 314 I C 2.479 178.191 176.117 -0.675 0.000 1.160 314 I CA 1.399 62.508 61.300 -0.318 0.000 1.445 314 I CB -1.011 36.876 38.000 -0.188 0.000 1.086 314 I HN 0.124 nan 8.210 nan 0.000 0.433 315 G N 0.237 108.355 108.800 -1.136 0.000 2.422 315 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 315 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 315 G C 1.408 175.661 174.900 -1.079 0.000 1.146 315 G CA 0.474 44.328 45.100 -2.076 0.000 0.769 315 G HN 0.407 nan 8.290 nan 0.000 0.547 316 Y N 0.181 120.109 120.300 -0.619 0.000 2.616 316 Y HA 0.056 4.606 4.550 -0.001 0.000 0.296 316 Y C 2.550 178.237 175.900 -0.356 0.000 1.154 316 Y CA -0.434 57.451 58.100 -0.359 0.000 1.325 316 Y CB 0.259 38.471 38.460 -0.414 0.000 1.007 316 Y HN 0.054 nan 8.280 nan 0.000 0.542 317 V N 0.873 120.594 119.914 -0.321 0.000 2.719 317 V HA -0.248 3.871 4.120 -0.001 0.000 0.252 317 V C 2.054 178.094 176.094 -0.091 0.000 1.065 317 V CA 1.575 63.719 62.300 -0.261 0.000 1.086 317 V CB -0.558 31.090 31.823 -0.292 0.000 0.700 317 V HN 0.646 nan 8.190 nan 0.000 0.467 318 N N 0.109 118.807 118.700 -0.004 0.000 2.609 318 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 318 N C 1.305 176.911 175.510 0.160 0.000 1.157 318 N CA 1.204 54.343 53.050 0.148 0.000 0.918 318 N CB 0.022 38.727 38.487 0.363 0.000 0.978 318 N HN 0.425 nan 8.380 nan 0.000 0.448 319 S N -1.064 114.695 115.700 0.098 0.000 2.524 319 S HA 0.185 4.654 4.470 -0.001 0.000 0.216 319 S C 1.506 176.126 174.600 0.034 0.000 0.987 319 S CA 0.313 58.564 58.200 0.084 0.000 0.909 319 S CB 0.330 63.575 63.200 0.075 0.000 0.781 319 S HN 0.635 nan 8.310 nan 0.000 0.521 320 G N -0.819 107.983 108.800 0.004 0.000 3.453 320 G HA2 0.440 4.400 3.960 -0.001 0.000 0.263 320 G HA3 0.440 4.400 3.960 -0.001 0.000 0.263 320 G C 0.568 175.461 174.900 -0.012 0.000 1.060 320 G CA 0.254 45.345 45.100 -0.015 0.000 0.793 320 G HN 0.500 nan 8.290 nan 0.000 0.532 321 F N 0.588 120.546 119.950 0.014 0.000 2.559 321 F HA 0.159 4.686 4.527 -0.001 0.000 0.286 321 F C 2.253 178.067 175.800 0.024 0.000 1.108 321 F CA 0.632 58.642 58.000 0.017 0.000 1.436 321 F CB -0.492 38.530 39.000 0.037 0.000 1.130 321 F HN 0.138 nan 8.300 nan 0.000 0.584 322 N N 1.171 119.899 118.700 0.047 0.000 2.043 322 N HA -0.114 4.625 4.740 -0.001 0.000 0.193 322 N C -0.423 175.113 175.510 0.043 0.000 1.037 322 N CA 2.068 55.154 53.050 0.059 0.000 0.851 322 N CB -1.610 36.925 38.487 0.080 0.000 1.027 322 N HN 0.447 nan 8.380 nan 0.000 0.422 323 P HA 0.074 nan 4.420 nan 0.000 0.241 323 P C 1.574 178.725 177.300 -0.248 0.000 1.191 323 P CA 0.618 63.653 63.100 -0.108 0.000 0.771 323 P CB -0.024 31.614 31.700 -0.102 0.000 0.929 324 L N 0.520 121.668 121.223 -0.124 0.000 2.130 324 L HA 0.067 4.407 4.340 -0.001 0.000 0.200 324 L C 2.773 179.595 176.870 -0.080 0.000 1.075 324 L CA 1.439 56.209 54.840 -0.117 0.000 0.768 324 L CB -2.155 39.864 42.059 -0.066 0.000 0.933 324 L HN 0.013 nan 8.230 nan 0.000 0.451 325 I N -2.208 118.344 120.570 -0.030 0.000 2.676 325 I HA -0.092 4.078 4.170 -0.001 0.000 0.259 325 I C 2.520 178.647 176.117 0.017 0.000 1.194 325 I CA 1.676 62.976 61.300 -0.001 0.000 1.473 325 I CB -1.101 36.911 38.000 0.020 0.000 1.096 325 I HN 0.401 nan 8.210 nan 0.000 0.443 326 Y N 0.377 120.690 120.300 0.021 0.000 2.477 326 Y HA 0.215 4.764 4.550 -0.001 0.000 0.303 326 Y C 2.116 178.078 175.900 0.104 0.000 1.202 326 Y CA 0.433 58.595 58.100 0.104 0.000 1.282 326 Y CB -1.319 37.273 38.460 0.220 0.000 1.071 326 Y HN 0.499 nan 8.280 nan 0.000 0.510 327 C N -1.425 117.871 119.300 -0.007 0.000 2.992 327 C HA 0.138 4.598 4.460 -0.001 0.000 0.277 327 C C 1.700 176.703 174.990 0.022 0.000 1.564 327 C CA -0.062 58.949 59.018 -0.011 0.000 1.722 327 C CB -0.458 27.218 27.740 -0.108 0.000 1.895 327 C HN 0.614 nan 8.230 nan 0.000 0.701 328 R N 1.346 121.847 120.500 0.003 0.000 4.779 328 R HA 0.204 4.543 4.340 -0.001 0.000 0.217 328 R C 0.317 176.630 176.300 0.022 0.000 1.934 328 R CA 0.107 56.214 56.100 0.011 0.000 1.623 328 R CB -0.062 30.240 30.300 0.003 0.000 1.364 328 R HN 0.516 nan 8.270 nan 0.000 0.799 329 S N -0.723 114.997 115.700 0.034 0.000 4.074 329 S HA 0.137 4.606 4.470 -0.001 0.000 0.220 329 S C -2.179 172.448 174.600 0.045 0.000 1.164 329 S CA -0.154 58.070 58.200 0.039 0.000 1.020 329 S CB 0.309 63.536 63.200 0.044 0.000 1.299 329 S HN 0.324 nan 8.310 nan 0.000 0.509 330 P HA 0.436 nan 4.420 nan 0.000 0.328 330 P C -0.279 177.054 177.300 0.056 0.000 1.288 330 P CA -0.195 62.942 63.100 0.062 0.000 0.786 330 P CB 0.860 32.611 31.700 0.084 0.000 1.388 331 D N -1.226 119.200 120.400 0.043 0.000 2.277 331 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 331 D C 1.917 178.233 176.300 0.026 0.000 0.962 331 D CA 0.621 54.632 54.000 0.018 0.000 0.865 331 D CB -0.271 40.526 40.800 -0.006 0.000 0.939 331 D HN 0.274 nan 8.370 nan 0.000 0.510 332 F N 1.798 121.793 119.950 0.074 0.000 2.184 332 F HA -0.186 4.341 4.527 -0.001 0.000 0.301 332 F C 2.553 178.521 175.800 0.281 0.000 1.076 332 F CA 1.791 59.855 58.000 0.107 0.000 1.295 332 F CB -1.216 37.961 39.000 0.294 0.000 1.026 332 F HN 0.078 nan 8.300 nan 0.000 0.494 333 R N 0.248 120.895 120.500 0.245 0.000 2.133 333 R HA -0.209 4.130 4.340 -0.001 0.000 0.245 333 R C 2.267 178.647 176.300 0.135 0.000 1.137 333 R CA 2.502 58.720 56.100 0.198 0.000 0.947 333 R CB -0.692 29.661 30.300 0.088 0.000 0.865 333 R HN 0.610 nan 8.270 nan 0.000 0.437 334 I N 0.241 120.831 120.570 0.034 0.000 2.439 334 I HA -0.182 3.988 4.170 -0.001 0.000 0.251 334 I C 2.551 178.597 176.117 -0.118 0.000 1.139 334 I CA 0.905 62.180 61.300 -0.041 0.000 1.438 334 I CB -0.393 37.559 38.000 -0.081 0.000 1.085 334 I HN 0.348 nan 8.210 nan 0.000 0.427 335 A N 1.238 123.959 122.820 -0.165 0.000 1.858 335 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 335 A C 2.055 179.527 177.584 -0.186 0.000 1.190 335 A CA 1.592 53.438 52.037 -0.318 0.000 0.617 335 A CB -1.005 17.780 19.000 -0.358 0.000 0.827 335 A HN 0.301 nan 8.150 nan 0.000 0.443 336 F N -0.260 119.682 119.950 -0.013 0.000 2.134 336 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 336 F C 2.643 178.452 175.800 0.014 0.000 1.097 336 F CA 1.810 59.822 58.000 0.021 0.000 1.264 336 F CB -0.465 38.544 39.000 0.016 0.000 1.001 336 F HN 0.333 nan 8.300 nan 0.000 0.479 337 Q N 0.188 120.089 119.800 0.169 0.000 2.224 337 Q HA -0.174 4.166 4.340 -0.001 0.000 0.203 337 Q C 1.966 177.999 176.000 0.054 0.000 0.970 337 Q CA 1.323 57.181 55.803 0.092 0.000 0.865 337 Q CB -0.016 28.755 28.738 0.054 0.000 0.922 337 Q HN 0.482 nan 8.270 nan 0.000 0.445 338 E N 0.156 120.365 120.200 0.015 0.000 2.046 338 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 338 E C 1.891 178.558 176.600 0.112 0.000 0.982 338 E CA 0.965 57.378 56.400 0.022 0.000 0.800 338 E CB -0.055 29.583 29.700 -0.104 0.000 0.756 338 E HN 0.389 nan 8.360 nan 0.000 0.449 339 L N 0.703 122.014 121.223 0.147 0.000 2.551 339 L HA -0.125 4.215 4.340 -0.001 0.000 0.230 339 L C 1.148 178.085 176.870 0.112 0.000 1.163 339 L CA 0.643 55.577 54.840 0.157 0.000 0.826 339 L CB -0.204 41.942 42.059 0.145 0.000 0.943 339 L HN 0.110 nan 8.230 nan 0.000 0.452 340 L N -0.215 121.068 121.223 0.101 0.000 3.083 340 L HA 0.229 4.569 4.340 -0.001 0.000 0.286 340 L C 0.351 177.256 176.870 0.059 0.000 1.307 340 L CA -0.766 54.121 54.840 0.078 0.000 0.897 340 L CB 0.383 42.492 42.059 0.085 0.000 1.306 340 L HN 0.309 nan 8.230 nan 0.000 0.569 341 C N -1.023 118.311 119.300 0.057 0.000 3.349 341 C HA -0.197 4.263 4.460 -0.001 0.000 0.275 341 C C 0.928 175.938 174.990 0.034 0.000 1.322 341 C CA -1.021 58.023 59.018 0.043 0.000 2.261 341 C CB -2.430 25.332 27.740 0.036 0.000 1.446 341 C HN 0.730 nan 8.230 nan 0.000 0.533 342 L N -0.786 120.455 121.223 0.031 0.000 3.677 342 L HA -0.236 4.104 4.340 -0.001 0.000 0.464 342 L C 2.184 179.067 176.870 0.021 0.000 1.278 342 L CA 1.820 56.673 54.840 0.021 0.000 0.806 342 L CB -2.415 39.654 42.059 0.016 0.000 1.610 342 L HN 0.999 nan 8.230 nan 0.000 0.867 343 R N 0.827 121.344 120.500 0.028 0.000 2.249 343 R HA -0.228 4.112 4.340 -0.001 0.000 0.229 343 R C 2.082 178.393 176.300 0.017 0.000 1.104 343 R CA 3.039 59.155 56.100 0.026 0.000 0.876 343 R CB 0.096 30.415 30.300 0.032 0.000 0.871 343 R HN 0.627 nan 8.270 nan 0.000 0.426 344 R N -2.196 118.313 120.500 0.015 0.000 2.769 344 R HA 0.077 4.417 4.340 -0.001 0.000 0.191 344 R C 1.104 177.408 176.300 0.007 0.000 0.881 344 R CA 0.555 56.661 56.100 0.010 0.000 1.133 344 R CB 0.148 30.453 30.300 0.008 0.000 1.607 344 R HN 0.235 nan 8.270 nan 0.000 0.613 345 S N 0.943 116.647 115.700 0.007 0.000 2.743 345 S HA 0.155 4.624 4.470 -0.001 0.000 0.230 345 S C 0.173 174.774 174.600 0.001 0.000 0.950 345 S CA -0.100 58.102 58.200 0.003 0.000 0.976 345 S CB -0.115 63.087 63.200 0.003 0.000 0.779 345 S HN 0.346 nan 8.310 nan 0.000 0.487 346 S N 0.000 115.701 115.700 0.002 0.000 2.498 346 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 346 S CA 0.000 58.200 58.200 0.000 0.000 1.107 346 S CB 0.000 63.202 63.200 0.003 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517