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 2vbw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.524 123.744 121.223 -0.005 0.000 2.316 5 L HA 0.382 4.717 4.340 -0.007 0.000 0.280 5 L C -0.360 176.507 176.870 -0.005 0.000 1.006 5 L CA -0.741 54.095 54.840 -0.006 0.000 0.836 5 L CB 1.540 43.593 42.059 -0.010 0.000 1.221 5 L HN 0.753 nan 8.230 nan 0.000 0.418 6 D N 1.098 121.497 120.400 -0.002 0.000 2.398 6 D HA -0.011 4.624 4.640 -0.007 0.000 0.247 6 D C 0.681 176.980 176.300 -0.002 0.000 1.227 6 D CA -0.458 53.541 54.000 -0.002 0.000 0.980 6 D CB 1.013 41.813 40.800 0.001 0.000 1.106 6 D HN 0.346 nan 8.370 nan 0.000 0.493 7 D N -0.686 119.713 120.400 -0.001 0.000 2.172 7 D HA -0.147 4.489 4.640 -0.007 0.000 0.196 7 D C 1.951 178.252 176.300 0.002 0.000 0.999 7 D CA 1.127 55.127 54.000 -0.000 0.000 0.856 7 D CB 0.146 40.946 40.800 0.001 0.000 0.934 7 D HN 0.334 nan 8.370 nan 0.000 0.453 8 I N 1.364 121.937 120.570 0.003 0.000 2.233 8 I HA -0.173 3.993 4.170 -0.007 0.000 0.243 8 I C 1.968 178.090 176.117 0.008 0.000 1.093 8 I CA 1.053 62.357 61.300 0.006 0.000 1.380 8 I CB -1.068 36.936 38.000 0.007 0.000 1.067 8 I HN -0.090 nan 8.210 nan 0.000 0.413 9 D N 0.871 121.275 120.400 0.006 0.000 2.144 9 D HA -0.154 4.482 4.640 -0.007 0.000 0.199 9 D C 2.368 178.671 176.300 0.005 0.000 0.984 9 D CA 0.999 55.003 54.000 0.007 0.000 0.834 9 D CB -0.128 40.675 40.800 0.004 0.000 0.955 9 D HN 0.324 nan 8.370 nan 0.000 0.465 10 R N 0.153 120.652 120.500 -0.001 0.000 2.096 10 R HA -0.013 4.322 4.340 -0.007 0.000 0.235 10 R C 2.555 178.855 176.300 0.001 0.000 1.127 10 R CA 0.560 56.657 56.100 -0.006 0.000 0.968 10 R CB -0.206 30.086 30.300 -0.013 0.000 0.861 10 R HN 0.256 nan 8.270 nan 0.000 0.440 11 I N 0.955 121.529 120.570 0.006 0.000 2.226 11 I HA -0.303 3.863 4.170 -0.007 0.000 0.245 11 I C 2.286 178.413 176.117 0.017 0.000 1.100 11 I CA 1.323 62.630 61.300 0.011 0.000 1.374 11 I CB -0.262 37.745 38.000 0.011 0.000 1.057 11 I HN 0.163 nan 8.210 nan 0.000 0.413 12 L N 0.325 121.559 121.223 0.019 0.000 2.017 12 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 12 L C 2.752 179.643 176.870 0.035 0.000 1.073 12 L CA 1.637 56.494 54.840 0.028 0.000 0.745 12 L CB -0.812 41.265 42.059 0.030 0.000 0.894 12 L HN 0.268 nan 8.230 nan 0.000 0.432 13 V N -2.078 117.852 119.914 0.026 0.000 2.427 13 V HA -0.231 3.885 4.120 -0.007 0.000 0.248 13 V C 2.588 178.698 176.094 0.026 0.000 1.051 13 V CA 1.631 63.946 62.300 0.024 0.000 1.048 13 V CB -0.812 31.015 31.823 0.006 0.000 0.666 13 V HN 0.413 nan 8.190 nan 0.000 0.456 14 R N 0.085 120.597 120.500 0.020 0.000 2.083 14 R HA -0.175 4.161 4.340 -0.007 0.000 0.237 14 R C 2.478 178.799 176.300 0.036 0.000 1.137 14 R CA 2.171 58.287 56.100 0.026 0.000 0.951 14 R CB -0.301 30.011 30.300 0.021 0.000 0.851 14 R HN 0.610 nan 8.270 nan 0.000 0.434 15 E N 0.577 120.798 120.200 0.036 0.000 2.077 15 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 15 E C 2.117 178.748 176.600 0.053 0.000 0.989 15 E CA 1.076 57.499 56.400 0.039 0.000 0.800 15 E CB -0.174 29.546 29.700 0.033 0.000 0.746 15 E HN 0.431 nan 8.360 nan 0.000 0.452 16 L N 0.367 121.631 121.223 0.068 0.000 2.156 16 L HA -0.055 4.280 4.340 -0.007 0.000 0.208 16 L C 2.462 179.391 176.870 0.099 0.000 1.095 16 L CA 0.753 55.657 54.840 0.105 0.000 0.770 16 L CB -0.366 41.785 42.059 0.154 0.000 0.914 16 L HN 0.043 nan 8.230 nan 0.000 0.439 17 A N 0.062 122.921 122.820 0.065 0.000 1.933 17 A HA -0.168 4.147 4.320 -0.007 0.000 0.218 17 A C 2.462 180.081 177.584 0.059 0.000 1.175 17 A CA 1.790 53.861 52.037 0.055 0.000 0.628 17 A CB -0.560 18.466 19.000 0.044 0.000 0.814 17 A HN 0.395 nan 8.150 nan 0.000 0.444 18 A N -1.444 121.409 122.820 0.055 0.000 1.970 18 A HA 0.149 4.464 4.320 -0.007 0.000 0.216 18 A C 0.835 178.448 177.584 0.050 0.000 1.170 18 A CA 1.465 53.531 52.037 0.048 0.000 0.645 18 A CB 0.005 19.028 19.000 0.039 0.000 0.816 18 A HN 0.407 nan 8.150 nan 0.000 0.447 19 D N -1.851 118.583 120.400 0.056 0.000 2.381 19 D HA 0.377 5.013 4.640 -0.007 0.000 0.245 19 D C 0.854 177.195 176.300 0.070 0.000 1.297 19 D CA 0.259 54.290 54.000 0.053 0.000 0.931 19 D CB 0.408 41.229 40.800 0.036 0.000 1.334 19 D HN 0.009 nan 8.370 nan 0.000 0.535 20 G N 1.889 110.748 108.800 0.098 0.000 2.559 20 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.216 20 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.216 20 G C 1.212 176.139 174.900 0.046 0.000 1.126 20 G CA 0.127 45.323 45.100 0.161 0.000 0.778 20 G HN 0.384 nan 8.290 nan 0.000 0.543 21 R N 0.089 120.595 120.500 0.011 0.000 2.393 21 R HA 0.364 4.700 4.340 -0.007 0.000 0.244 21 R C 1.018 177.297 176.300 -0.035 0.000 0.920 21 R CA -0.059 56.018 56.100 -0.038 0.000 1.076 21 R CB 0.428 30.716 30.300 -0.021 0.000 1.119 21 R HN 0.246 nan 8.270 nan 0.000 0.524 22 A N 1.794 124.606 122.820 -0.013 0.000 2.567 22 A HA 0.036 4.351 4.320 -0.007 0.000 0.240 22 A C 0.567 178.136 177.584 -0.025 0.000 1.053 22 A CA 0.228 52.261 52.037 -0.008 0.000 0.755 22 A CB 0.040 nan 19.000 nan 0.000 0.978 22 A HN 0.288 nan 8.150 nan 0.000 0.507 23 T N 1.646 116.188 114.554 -0.020 0.000 2.904 23 T HA 0.344 4.689 4.350 -0.007 0.000 0.290 23 T C 1.243 175.932 174.700 -0.018 0.000 1.018 23 T CA -0.851 61.233 62.100 -0.026 0.000 1.075 23 T CB 0.560 69.415 68.868 -0.022 0.000 0.986 23 T HN 0.313 nan 8.240 nan 0.000 0.523 24 L N 2.117 123.327 121.223 -0.022 0.000 2.089 24 L HA -0.152 4.184 4.340 -0.007 0.000 0.213 24 L C 2.927 179.793 176.870 -0.006 0.000 1.079 24 L CA 2.315 57.147 54.840 -0.013 0.000 0.758 24 L CB -1.798 40.252 42.059 -0.015 0.000 0.891 24 L HN 1.012 nan 8.230 nan 0.000 0.433 25 S N -1.529 114.167 115.700 -0.007 0.000 2.387 25 S HA -0.138 4.328 4.470 -0.007 0.000 0.226 25 S C 1.686 176.286 174.600 -0.002 0.000 1.026 25 S CA 0.813 59.011 58.200 -0.004 0.000 0.972 25 S CB -0.422 62.775 63.200 -0.005 0.000 0.814 25 S HN 0.561 nan 8.310 nan 0.000 0.477 26 E N 1.857 122.056 120.200 -0.002 0.000 2.051 26 E HA -0.054 4.291 4.350 -0.007 0.000 0.192 26 E C 2.091 178.693 176.600 0.005 0.000 0.991 26 E CA 1.359 57.760 56.400 0.001 0.000 0.799 26 E CB -0.540 29.161 29.700 0.001 0.000 0.748 26 E HN 0.466 nan 8.360 nan 0.000 0.449 27 L N 0.831 122.058 121.223 0.005 0.000 2.046 27 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 27 L C 2.645 179.520 176.870 0.009 0.000 1.077 27 L CA 0.998 55.844 54.840 0.010 0.000 0.747 27 L CB -0.552 41.514 42.059 0.013 0.000 0.896 27 L HN 0.169 nan 8.230 nan 0.000 0.432 28 A N -0.328 122.495 122.820 0.006 0.000 1.902 28 A HA -0.262 4.054 4.320 -0.007 0.000 0.217 28 A C 2.473 180.060 177.584 0.005 0.000 1.181 28 A CA 2.421 54.461 52.037 0.005 0.000 0.623 28 A CB -0.946 18.056 19.000 0.003 0.000 0.818 28 A HN 0.469 nan 8.150 nan 0.000 0.443 29 T N -1.449 113.107 114.554 0.004 0.000 2.821 29 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 29 T C 2.009 176.713 174.700 0.006 0.000 1.046 29 T CA 1.486 63.589 62.100 0.004 0.000 1.139 29 T CB -0.310 68.560 68.868 0.003 0.000 0.871 29 T HN 0.523 nan 8.240 nan 0.000 0.454 30 R N 0.562 121.066 120.500 0.007 0.000 2.096 30 R HA 0.165 4.501 4.340 -0.007 0.000 0.235 30 R C 2.612 178.917 176.300 0.009 0.000 1.127 30 R CA 1.378 57.483 56.100 0.009 0.000 0.968 30 R CB -0.347 29.960 30.300 0.011 0.000 0.861 30 R HN 0.498 nan 8.270 nan 0.000 0.440 31 A N -0.233 122.592 122.820 0.009 0.000 2.275 31 A HA 0.260 4.575 4.320 -0.007 0.000 0.212 31 A C 1.162 178.750 177.584 0.007 0.000 1.201 31 A CA 0.494 52.536 52.037 0.008 0.000 0.843 31 A CB 0.109 19.115 19.000 0.010 0.000 0.873 31 A HN 0.382 nan 8.150 nan 0.000 0.492 32 G N -0.458 108.345 108.800 0.006 0.000 2.295 32 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.287 32 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.287 32 G C -0.123 174.780 174.900 0.005 0.000 1.055 32 G CA 0.733 45.836 45.100 0.005 0.000 0.922 32 G HN 0.470 nan 8.290 nan 0.000 0.503 33 L N -0.431 120.796 121.223 0.005 0.000 2.283 33 L HA 0.730 5.066 4.340 -0.007 0.000 0.259 33 L C 1.151 178.024 176.870 0.004 0.000 1.027 33 L CA -0.644 54.199 54.840 0.005 0.000 0.828 33 L CB 1.927 43.990 42.059 0.006 0.000 1.380 33 L HN 0.397 nan 8.230 nan 0.000 0.425 34 S N -0.685 115.017 115.700 0.004 0.000 2.614 34 S HA 0.219 4.684 4.470 -0.007 0.000 0.265 34 S C 0.891 175.493 174.600 0.003 0.000 1.303 34 S CA -0.796 57.406 58.200 0.003 0.000 1.000 34 S CB 1.513 64.714 63.200 0.003 0.000 0.935 34 S HN 0.322 nan 8.310 nan 0.000 0.551 35 V N 1.847 121.762 119.914 0.002 0.000 2.407 35 V HA -0.138 3.978 4.120 -0.007 0.000 0.248 35 V C 2.732 178.827 176.094 0.002 0.000 1.055 35 V CA 2.247 64.547 62.300 0.001 0.000 1.049 35 V CB -1.343 30.479 31.823 -0.002 0.000 0.662 35 V HN 0.955 nan 8.190 nan 0.000 0.455 36 S N 0.253 115.955 115.700 0.002 0.000 2.356 36 S HA -0.179 4.287 4.470 -0.007 0.000 0.223 36 S C 2.284 176.887 174.600 0.005 0.000 1.032 36 S CA 1.458 59.660 58.200 0.003 0.000 1.005 36 S CB -0.534 62.667 63.200 0.003 0.000 0.867 36 S HN 0.654 nan 8.310 nan 0.000 0.449 37 A N 1.216 124.039 122.820 0.005 0.000 1.892 37 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 37 A C 2.360 179.949 177.584 0.009 0.000 1.188 37 A CA 1.836 53.877 52.037 0.007 0.000 0.631 37 A CB -1.113 17.891 19.000 0.006 0.000 0.822 37 A HN 0.339 nan 8.150 nan 0.000 0.447 38 V N -0.084 119.835 119.914 0.009 0.000 2.287 38 V HA -0.344 3.772 4.120 -0.007 0.000 0.248 38 V C 2.758 178.860 176.094 0.014 0.000 1.053 38 V CA 2.446 64.753 62.300 0.012 0.000 1.027 38 V CB -0.804 31.025 31.823 0.010 0.000 0.646 38 V HN 0.778 nan 8.190 nan 0.000 0.447 39 Q N -0.288 119.518 119.800 0.010 0.000 2.135 39 Q HA -0.233 4.103 4.340 -0.007 0.000 0.204 39 Q C 2.439 178.449 176.000 0.017 0.000 0.981 39 Q CA 2.148 57.957 55.803 0.011 0.000 0.856 39 Q CB -0.169 28.572 28.738 0.005 0.000 0.902 39 Q HN 0.701 nan 8.270 nan 0.000 0.425 40 S N -0.400 115.309 115.700 0.014 0.000 2.395 40 S HA -0.067 4.399 4.470 -0.007 0.000 0.225 40 S C 1.822 176.433 174.600 0.018 0.000 1.027 40 S CA 0.537 58.746 58.200 0.015 0.000 0.965 40 S CB -0.096 63.111 63.200 0.011 0.000 0.812 40 S HN 0.371 nan 8.310 nan 0.000 0.482 41 R N 0.218 120.729 120.500 0.018 0.000 2.120 41 R HA 0.027 4.362 4.340 -0.007 0.000 0.234 41 R C 2.239 178.556 176.300 0.029 0.000 1.123 41 R CA 1.417 57.529 56.100 0.020 0.000 0.975 41 R CB -0.513 29.798 30.300 0.018 0.000 0.866 41 R HN 0.343 nan 8.270 nan 0.000 0.446 42 V N 0.371 120.307 119.914 0.037 0.000 2.379 42 V HA -0.196 3.919 4.120 -0.007 0.000 0.245 42 V C 2.142 178.274 176.094 0.063 0.000 1.044 42 V CA 1.565 63.900 62.300 0.059 0.000 1.036 42 V CB -0.358 31.507 31.823 0.070 0.000 0.664 42 V HN 0.160 nan 8.190 nan 0.000 0.453 43 R N -0.009 120.520 120.500 0.048 0.000 2.105 43 R HA -0.154 4.181 4.340 -0.007 0.000 0.239 43 R C 2.449 178.769 176.300 0.034 0.000 1.135 43 R CA 1.638 57.764 56.100 0.043 0.000 0.967 43 R CB -0.509 29.810 30.300 0.030 0.000 0.861 43 R HN 0.440 nan 8.270 nan 0.000 0.442 44 R N -0.343 120.173 120.500 0.027 0.000 2.153 44 R HA -0.057 4.278 4.340 -0.007 0.000 0.218 44 R C 1.363 177.673 176.300 0.018 0.000 1.072 44 R CA 0.806 56.917 56.100 0.019 0.000 0.990 44 R CB -0.044 30.265 30.300 0.015 0.000 0.889 44 R HN 0.114 nan 8.270 nan 0.000 0.452 45 L N 1.561 122.798 121.223 0.023 0.000 2.056 45 L HA -0.099 4.236 4.340 -0.007 0.000 0.207 45 L C 1.961 178.836 176.870 0.009 0.000 1.078 45 L CA 1.787 56.636 54.840 0.016 0.000 0.749 45 L CB -0.834 41.240 42.059 0.025 0.000 0.901 45 L HN 0.215 nan 8.230 nan 0.000 0.433 46 E N -1.023 119.192 120.200 0.024 0.000 2.072 46 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 46 E C 2.189 178.795 176.600 0.010 0.000 0.985 46 E CA 1.441 57.852 56.400 0.017 0.000 0.801 46 E CB -0.101 29.634 29.700 0.057 0.000 0.750 46 E HN 0.535 nan 8.360 nan 0.000 0.452 47 S N 0.557 116.266 115.700 0.016 0.000 2.470 47 S HA 0.002 4.468 4.470 -0.007 0.000 0.225 47 S C 1.773 176.377 174.600 0.006 0.000 1.006 47 S CA 0.179 58.386 58.200 0.012 0.000 0.934 47 S CB 0.011 63.220 63.200 0.015 0.000 0.778 47 S HN 0.080 nan 8.310 nan 0.000 0.517 48 R N 0.851 121.354 120.500 0.004 0.000 2.323 48 R HA 0.151 4.487 4.340 -0.007 0.000 0.198 48 R C 1.496 177.793 176.300 -0.004 0.000 0.988 48 R CA 0.452 56.553 56.100 0.001 0.000 1.041 48 R CB -0.629 29.672 30.300 0.001 0.000 0.926 48 R HN 0.647 nan 8.270 nan 0.000 0.476 49 G N 0.597 109.393 108.800 -0.008 0.000 2.187 49 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.261 49 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.261 49 G C 0.819 175.705 174.900 -0.022 0.000 1.000 49 G CA 0.524 45.614 45.100 -0.016 0.000 0.718 49 G HN 0.240 nan 8.290 nan 0.000 0.519 50 V N -0.879 119.023 119.914 -0.021 0.000 2.358 50 V HA -0.007 4.108 4.120 -0.007 0.000 0.246 50 V C 1.704 177.770 176.094 -0.047 0.000 1.047 50 V CA 1.757 64.042 62.300 -0.025 0.000 1.035 50 V CB -0.024 31.790 31.823 -0.016 0.000 0.658 50 V HN 0.320 nan 8.190 nan 0.000 0.452 51 V N 0.759 120.633 119.914 -0.066 0.000 2.370 51 V HA 0.248 4.364 4.120 -0.007 0.000 0.283 51 V C 0.572 176.574 176.094 -0.154 0.000 1.023 51 V CA -0.197 62.021 62.300 -0.137 0.000 0.857 51 V CB 1.332 33.057 31.823 -0.162 0.000 0.985 51 V HN 0.420 nan 8.190 nan 0.000 0.443 52 Q N 3.196 122.890 119.800 -0.176 0.000 2.352 52 Q HA 0.468 4.804 4.340 -0.007 0.000 0.212 52 Q C 0.879 176.783 176.000 -0.160 0.000 0.888 52 Q CA 0.531 56.260 55.803 -0.125 0.000 0.934 52 Q CB 1.374 30.064 28.738 -0.080 0.000 1.093 52 Q HN 0.990 nan 8.270 nan 0.000 0.523 53 G N -0.158 108.449 108.800 -0.322 0.000 2.356 53 G HA2 0.195 4.151 3.960 -0.007 0.000 0.288 53 G HA3 0.195 4.151 3.960 -0.007 0.000 0.288 53 G C -2.177 172.397 174.900 -0.544 0.000 1.302 53 G CA -1.002 43.907 45.100 -0.319 0.000 0.887 53 G HN 0.057 nan 8.290 nan 0.000 0.521 54 Y N -0.239 120.068 120.300 0.013 0.000 2.457 54 Y HA 0.760 5.306 4.550 -0.007 0.000 0.343 54 Y C 0.305 176.214 175.900 0.015 0.000 0.994 54 Y CA -0.754 57.355 58.100 0.015 0.000 1.031 54 Y CB 2.803 41.270 38.460 0.012 0.000 1.246 54 Y HN 0.616 nan 8.280 nan 0.000 0.449 55 S N 1.031 116.815 115.700 0.141 0.000 2.549 55 S HA 0.791 5.257 4.470 -0.007 0.000 0.280 55 S C -0.718 173.931 174.600 0.081 0.000 1.109 55 S CA -1.005 57.250 58.200 0.092 0.000 0.905 55 S CB 1.789 65.023 63.200 0.057 0.000 1.081 55 S HN 0.834 nan 8.310 nan 0.000 0.477 56 A N 1.546 124.403 122.820 0.062 0.000 2.462 56 A HA 0.589 4.904 4.320 -0.007 0.000 0.243 56 A C 0.739 178.349 177.584 0.044 0.000 1.076 56 A CA -0.214 51.852 52.037 0.048 0.000 0.773 56 A CB -0.153 18.868 19.000 0.035 0.000 1.010 56 A HN 1.067 nan 8.150 nan 0.000 0.493 57 R N 2.885 123.410 120.500 0.043 0.000 2.248 57 R HA 0.477 4.813 4.340 -0.007 0.000 0.337 57 R C -0.343 175.976 176.300 0.032 0.000 1.106 57 R CA -0.337 55.787 56.100 0.040 0.000 0.959 57 R CB -0.487 29.839 30.300 0.044 0.000 1.075 57 R HN 0.612 nan 8.270 nan 0.000 0.480 58 I N 2.370 122.959 120.570 0.031 0.000 2.395 58 I HA 0.157 4.323 4.170 -0.007 0.000 0.289 58 I C 0.327 176.458 176.117 0.023 0.000 1.023 58 I CA -1.858 59.456 61.300 0.023 0.000 1.350 58 I CB 1.259 39.273 38.000 0.022 0.000 1.409 58 I HN 0.619 nan 8.210 nan 0.000 0.507 59 N N 9.212 127.921 118.700 0.014 0.000 2.427 59 N HA 0.091 4.827 4.740 -0.007 0.000 0.269 59 N C -1.736 173.781 175.510 0.011 0.000 1.235 59 N CA -1.333 51.724 53.050 0.010 0.000 0.934 59 N CB 1.092 39.580 38.487 0.001 0.000 1.121 59 N HN 0.271 nan 8.380 nan 0.000 0.480 60 P HA -0.104 nan 4.420 nan 0.000 0.216 60 P C 0.737 178.057 177.300 0.033 0.000 1.150 60 P CA 1.243 64.385 63.100 0.069 0.000 0.837 60 P CB 0.402 32.158 31.700 0.093 0.000 0.786 61 E N -0.110 120.097 120.200 0.013 0.000 2.058 61 E HA -0.184 4.162 4.350 -0.007 0.000 0.194 61 E C 2.169 178.749 176.600 -0.034 0.000 0.997 61 E CA 1.326 57.722 56.400 -0.007 0.000 0.801 61 E CB -0.712 28.980 29.700 -0.013 0.000 0.746 61 E HN 0.122 nan 8.360 nan 0.000 0.450 62 A N 1.031 123.832 122.820 -0.032 0.000 1.997 62 A HA -0.188 4.128 4.320 -0.007 0.000 0.221 62 A C 2.316 179.859 177.584 -0.067 0.000 1.172 62 A CA 1.788 53.801 52.037 -0.040 0.000 0.645 62 A CB -0.716 18.268 19.000 -0.027 0.000 0.813 62 A HN 0.266 nan 8.150 nan 0.000 0.454 63 V N -4.246 115.605 119.914 -0.105 0.000 3.514 63 V HA 0.575 4.691 4.120 -0.007 0.000 0.301 63 V C 1.154 177.086 176.094 -0.270 0.000 1.346 63 V CA 0.616 62.811 62.300 -0.175 0.000 1.156 63 V CB -0.826 30.882 31.823 -0.191 0.000 1.029 63 V HN 1.551 nan 8.190 nan 0.000 0.428 64 G N 0.563 109.250 108.800 -0.187 0.000 2.141 64 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.231 64 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.231 64 G C -0.103 174.731 174.900 -0.110 0.000 0.984 64 G CA 0.251 45.260 45.100 -0.152 0.000 0.660 64 G HN 0.703 nan 8.290 nan 0.000 0.525 65 H N 0.595 119.650 119.070 -0.025 0.000 2.821 65 H HA 0.443 4.996 4.556 -0.006 0.000 0.262 65 H C 1.633 176.939 175.328 -0.037 0.000 1.402 65 H CA -0.587 55.442 56.048 -0.032 0.000 1.293 65 H CB 0.134 29.875 29.762 -0.036 0.000 1.533 65 H HN 0.288 nan 8.280 nan 0.000 0.528 66 L N 1.856 123.129 121.223 0.084 0.000 2.509 66 L HA 0.117 4.453 4.340 -0.007 0.000 0.222 66 L C 0.251 177.125 176.870 0.007 0.000 1.123 66 L CA 0.386 55.243 54.840 0.027 0.000 0.856 66 L CB 0.380 42.446 42.059 0.012 0.000 0.985 66 L HN 0.187 nan 8.230 nan 0.000 0.456 67 L N -0.665 120.561 121.223 0.006 0.000 2.409 67 L HA 0.463 4.798 4.340 -0.007 0.000 0.272 67 L C -0.612 176.218 176.870 -0.066 0.000 0.980 67 L CA 0.147 54.970 54.840 -0.029 0.000 0.826 67 L CB 2.104 44.149 42.059 -0.024 0.000 1.268 67 L HN -0.182 nan 8.230 nan 0.000 0.407 68 S N 2.693 118.337 115.700 -0.094 0.000 2.607 68 S HA 0.997 5.462 4.470 -0.007 0.000 0.303 68 S C -0.955 173.541 174.600 -0.173 0.000 1.086 68 S CA -0.365 57.742 58.200 -0.154 0.000 0.995 68 S CB 1.939 65.031 63.200 -0.180 0.000 1.084 68 S HN 0.855 nan 8.310 nan 0.000 0.507 69 A N 1.231 123.912 122.820 -0.231 0.000 2.589 69 A HA 0.742 5.058 4.320 -0.007 0.000 0.296 69 A C -1.627 175.796 177.584 -0.269 0.000 1.062 69 A CA -0.732 51.193 52.037 -0.186 0.000 0.686 69 A CB 0.651 19.612 19.000 -0.066 0.000 1.282 69 A HN 0.627 nan 8.150 nan 0.000 0.404 70 F N 1.074 121.031 119.950 0.011 0.000 2.410 70 F HA 0.501 5.025 4.527 -0.004 0.000 0.348 70 F C 0.294 176.107 175.800 0.022 0.000 1.106 70 F CA -0.144 57.871 58.000 0.025 0.000 1.163 70 F CB 1.755 40.770 39.000 0.024 0.000 1.129 70 F HN 0.249 nan 8.300 nan 0.000 0.516 71 V N 3.601 123.644 119.914 0.215 0.000 2.407 71 V HA 0.615 4.731 4.120 -0.007 0.000 0.291 71 V C -0.152 176.029 176.094 0.146 0.000 1.018 71 V CA -0.940 61.441 62.300 0.135 0.000 0.842 71 V CB 1.352 33.219 31.823 0.073 0.000 0.996 71 V HN 0.860 nan 8.190 nan 0.000 0.426 72 A N 6.919 129.809 122.820 0.116 0.000 2.290 72 A HA 0.894 5.210 4.320 -0.007 0.000 0.310 72 A C -0.339 177.300 177.584 0.092 0.000 1.202 72 A CA -0.437 51.660 52.037 0.101 0.000 0.837 72 A CB 0.425 19.462 19.000 0.061 0.000 1.139 72 A HN 0.993 nan 8.150 nan 0.000 0.509 73 I N 0.008 120.651 120.570 0.121 0.000 2.646 73 I HA 0.869 5.035 4.170 -0.007 0.000 0.299 73 I C -0.321 175.868 176.117 0.120 0.000 1.036 73 I CA -0.489 60.883 61.300 0.119 0.000 1.074 73 I CB 2.520 40.598 38.000 0.131 0.000 1.258 73 I HN 0.518 nan 8.210 nan 0.000 0.430 74 T N 3.377 117.984 114.554 0.087 0.000 2.921 74 T HA 0.576 4.921 4.350 -0.007 0.000 0.297 74 T C -2.894 171.848 174.700 0.070 0.000 1.013 74 T CA -1.894 60.248 62.100 0.070 0.000 0.990 74 T CB 1.956 70.841 68.868 0.029 0.000 1.023 74 T HN 0.486 nan 8.240 nan 0.000 0.447 75 P HA 0.114 nan 4.420 nan 0.000 0.264 75 P C 0.977 178.303 177.300 0.042 0.000 1.183 75 P CA -0.033 63.106 63.100 0.066 0.000 0.763 75 P CB 0.406 32.147 31.700 0.068 0.000 0.807 76 L N 1.462 122.707 121.223 0.035 0.000 2.141 76 L HA -0.079 4.256 4.340 -0.007 0.000 0.209 76 L C 0.845 177.729 176.870 0.023 0.000 1.094 76 L CA 1.460 56.315 54.840 0.025 0.000 0.763 76 L CB -0.245 41.827 42.059 0.022 0.000 0.908 76 L HN 0.403 nan 8.230 nan 0.000 0.437 77 D N -0.667 119.749 120.400 0.026 0.000 2.446 77 D HA 0.169 4.805 4.640 -0.007 0.000 0.251 77 D C -1.690 174.626 176.300 0.026 0.000 1.137 77 D CA -1.772 52.241 54.000 0.022 0.000 0.890 77 D CB 1.310 42.122 40.800 0.020 0.000 1.071 77 D HN -0.140 nan 8.370 nan 0.000 0.528 78 P HA -0.079 nan 4.420 nan 0.000 0.237 78 P C 0.978 178.292 177.300 0.023 0.000 1.178 78 P CA 0.488 63.603 63.100 0.025 0.000 0.766 78 P CB 0.238 31.948 31.700 0.016 0.000 0.876 79 S N -2.087 113.624 115.700 0.019 0.000 2.478 79 S HA -0.016 4.450 4.470 -0.007 0.000 0.222 79 S C 1.190 175.801 174.600 0.019 0.000 1.008 79 S CA -0.151 58.059 58.200 0.017 0.000 0.928 79 S CB -0.729 62.478 63.200 0.013 0.000 0.781 79 S HN 0.020 nan 8.310 nan 0.000 0.518 80 Q N 3.662 123.475 119.800 0.022 0.000 2.395 80 Q HA 0.313 4.649 4.340 -0.007 0.000 0.271 80 Q C -2.350 173.667 176.000 0.028 0.000 1.026 80 Q CA -1.681 54.136 55.803 0.023 0.000 0.900 80 Q CB 0.187 28.939 28.738 0.023 0.000 1.266 80 Q HN 0.255 nan 8.270 nan 0.000 0.430 81 P HA -0.025 nan 4.420 nan 0.000 0.268 81 P C -1.014 176.311 177.300 0.042 0.000 1.208 81 P CA 0.049 63.167 63.100 0.029 0.000 0.777 81 P CB 0.497 32.210 31.700 0.022 0.000 0.875 82 D N 1.180 121.613 120.400 0.054 0.000 2.485 82 D HA 0.146 4.781 4.640 -0.007 0.000 0.229 82 D C -0.416 175.926 176.300 0.069 0.000 1.101 82 D CA -0.306 53.746 54.000 0.086 0.000 0.906 82 D CB -0.331 40.549 40.800 0.133 0.000 1.019 82 D HN 0.201 nan 8.370 nan 0.000 0.516 83 D N 1.875 122.289 120.400 0.024 0.000 2.804 83 D HA 0.181 4.817 4.640 -0.007 0.000 0.308 83 D C 1.276 177.520 176.300 -0.093 0.000 1.371 83 D CA -0.462 53.524 54.000 -0.023 0.000 0.823 83 D CB 0.172 40.966 40.800 -0.009 0.000 1.126 83 D HN 0.204 nan 8.370 nan 0.000 0.467 84 A N 1.553 124.271 122.820 -0.170 0.000 1.883 84 A HA -0.057 4.259 4.320 -0.007 0.000 0.217 84 A C -0.219 177.160 177.584 -0.342 0.000 1.186 84 A CA 1.355 53.226 52.037 -0.277 0.000 0.624 84 A CB -1.345 17.435 19.000 -0.366 0.000 0.822 84 A HN 0.271 nan 8.150 nan 0.000 0.444 85 P HA -0.152 nan 4.420 nan 0.000 0.215 85 P C 1.719 178.915 177.300 -0.174 0.000 1.153 85 P CA 2.090 64.997 63.100 -0.322 0.000 0.853 85 P CB -0.175 31.359 31.700 -0.278 0.000 0.788 86 A N 0.010 122.758 122.820 -0.121 0.000 1.898 86 A HA -0.195 4.120 4.320 -0.007 0.000 0.216 86 A C 2.274 179.841 177.584 -0.029 0.000 1.181 86 A CA 1.388 53.390 52.037 -0.058 0.000 0.620 86 A CB -1.032 17.948 19.000 -0.033 0.000 0.819 86 A HN 0.064 nan 8.150 nan 0.000 0.442 87 R N -0.603 119.873 120.500 -0.040 0.000 2.096 87 R HA -0.015 4.321 4.340 -0.007 0.000 0.235 87 R C 1.681 177.945 176.300 -0.061 0.000 1.127 87 R CA 1.341 57.447 56.100 0.009 0.000 0.968 87 R CB -0.440 29.858 30.300 -0.004 0.000 0.861 87 R HN 0.494 nan 8.270 nan 0.000 0.440 88 L N 0.162 121.294 121.223 -0.152 0.000 2.509 88 L HA 0.016 4.351 4.340 -0.007 0.000 0.222 88 L C 2.173 178.898 176.870 -0.241 0.000 1.123 88 L CA 0.317 55.012 54.840 -0.241 0.000 0.856 88 L CB -0.158 41.784 42.059 -0.194 0.000 0.985 88 L HN 0.185 nan 8.230 nan 0.000 0.456 89 E N 0.457 120.571 120.200 -0.143 0.000 2.160 89 E HA -0.262 4.083 4.350 -0.007 0.000 0.195 89 E C 1.912 178.479 176.600 -0.054 0.000 0.991 89 E CA 1.229 57.578 56.400 -0.086 0.000 0.810 89 E CB 0.076 29.754 29.700 -0.037 0.000 0.742 89 E HN 0.647 nan 8.360 nan 0.000 0.466 90 H N -0.763 118.283 119.070 -0.041 0.000 2.547 90 H HA 0.112 4.664 4.556 -0.006 0.000 0.266 90 H C 0.221 175.532 175.328 -0.028 0.000 0.988 90 H CA -0.034 55.995 56.048 -0.030 0.000 1.147 90 H CB -0.173 29.574 29.762 -0.026 0.000 1.365 90 H HN 0.102 nan 8.280 nan 0.000 0.589 91 I N 2.685 123.050 120.570 -0.342 0.000 2.291 91 I HA 0.029 4.194 4.170 -0.007 0.000 0.290 91 I C 0.701 176.749 176.117 -0.114 0.000 1.050 91 I CA -0.222 60.941 61.300 -0.229 0.000 1.245 91 I CB 1.436 39.267 38.000 -0.282 0.000 1.405 91 I HN 0.185 nan 8.210 nan 0.000 0.478 92 E N 4.529 124.698 120.200 -0.053 0.000 2.208 92 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 92 E C 1.283 177.850 176.600 -0.054 0.000 0.988 92 E CA 0.761 57.141 56.400 -0.032 0.000 0.828 92 E CB 0.158 29.861 29.700 0.004 0.000 0.763 92 E HN 0.642 nan 8.360 nan 0.000 0.478 93 E N 1.055 121.210 120.200 -0.074 0.000 2.478 93 E HA -0.056 4.290 4.350 -0.007 0.000 0.198 93 E C 0.641 177.163 176.600 -0.131 0.000 1.046 93 E CA 0.299 56.625 56.400 -0.124 0.000 0.870 93 E CB -0.233 29.382 29.700 -0.142 0.000 0.818 93 E HN 0.023 nan 8.360 nan 0.000 0.527 94 V N 2.929 122.777 119.914 -0.109 0.000 2.370 94 V HA -0.008 4.108 4.120 -0.007 0.000 0.257 94 V C 1.523 177.560 176.094 -0.094 0.000 1.064 94 V CA 0.264 62.502 62.300 -0.103 0.000 0.975 94 V CB 0.613 32.370 31.823 -0.110 0.000 1.067 94 V HN 0.248 nan 8.190 nan 0.000 0.485 95 E N 3.490 123.636 120.200 -0.090 0.000 2.170 95 E HA 0.023 4.368 4.350 -0.007 0.000 0.191 95 E C 0.419 176.974 176.600 -0.076 0.000 0.981 95 E CA 0.543 56.899 56.400 -0.072 0.000 0.830 95 E CB 0.469 30.128 29.700 -0.068 0.000 0.775 95 E HN 0.718 nan 8.360 nan 0.000 0.470 96 S N -1.122 114.526 115.700 -0.087 0.000 2.570 96 S HA 0.468 4.933 4.470 -0.007 0.000 0.270 96 S C -1.595 172.874 174.600 -0.218 0.000 1.149 96 S CA -0.901 57.187 58.200 -0.188 0.000 0.837 96 S CB 1.982 65.076 63.200 -0.176 0.000 1.124 96 S HN 0.257 nan 8.310 nan 0.000 0.465 97 C N 2.516 121.564 119.300 -0.419 0.000 2.607 97 C HA 0.771 5.227 4.460 -0.007 0.000 0.350 97 C C -2.072 172.690 174.990 -0.379 0.000 1.101 97 C CA -0.443 58.427 59.018 -0.246 0.000 1.282 97 C CB -0.734 26.906 27.740 -0.166 0.000 1.825 97 C HN 0.855 nan 8.230 nan 0.000 0.460 98 Y N 3.485 123.872 120.300 0.146 0.000 2.499 98 Y HA 0.631 5.177 4.550 -0.007 0.000 0.347 98 Y C 0.665 176.692 175.900 0.212 0.000 0.987 98 Y CA -0.501 57.685 58.100 0.143 0.000 1.044 98 Y CB 1.946 40.459 38.460 0.088 0.000 1.245 98 Y HN 0.728 nan 8.280 nan 0.000 0.461 99 S N 0.956 116.840 115.700 0.307 0.000 2.616 99 S HA 0.845 5.310 4.470 -0.007 0.000 0.277 99 S C -0.867 173.746 174.600 0.022 0.000 1.234 99 S CA -0.606 57.633 58.200 0.064 0.000 1.028 99 S CB 1.676 64.869 63.200 -0.010 0.000 0.988 99 S HN 0.453 nan 8.310 nan 0.000 0.522 100 V N 0.913 120.775 119.914 -0.087 0.000 2.925 100 V HA 0.754 4.869 4.120 -0.007 0.000 0.311 100 V C 0.068 176.110 176.094 -0.086 0.000 1.104 100 V CA -0.780 61.484 62.300 -0.061 0.000 0.954 100 V CB 2.088 33.885 31.823 -0.043 0.000 1.022 100 V HN 1.290 nan 8.190 nan 0.000 0.427 101 A N 2.355 125.136 122.820 -0.065 0.000 2.388 101 A HA 0.901 5.216 4.320 -0.007 0.000 0.257 101 A C 0.675 178.223 177.584 -0.061 0.000 1.095 101 A CA 0.744 52.745 52.037 -0.061 0.000 0.791 101 A CB 0.391 19.363 19.000 -0.047 0.000 1.029 101 A HN 2.265 nan 8.150 nan 0.000 0.489 102 G N 0.414 109.180 108.800 -0.056 0.000 2.280 102 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.277 102 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.277 102 G C 0.471 175.342 174.900 -0.049 0.000 1.288 102 G CA 0.252 45.322 45.100 -0.049 0.000 1.075 102 G HN 0.720 nan 8.290 nan 0.000 0.480 103 E N 0.201 120.377 120.200 -0.041 0.000 2.076 103 E HA 0.075 4.421 4.350 -0.007 0.000 0.190 103 E C 0.921 177.498 176.600 -0.037 0.000 0.979 103 E CA 0.981 57.361 56.400 -0.033 0.000 0.807 103 E CB 0.035 29.721 29.700 -0.024 0.000 0.761 103 E HN 0.525 nan 8.360 nan 0.000 0.454 104 E N -0.431 119.745 120.200 -0.039 0.000 2.374 104 E HA 0.086 4.431 4.350 -0.007 0.000 0.260 104 E C 0.523 177.065 176.600 -0.098 0.000 1.101 104 E CA -0.164 56.212 56.400 -0.041 0.000 0.907 104 E CB 1.487 31.177 29.700 -0.016 0.000 1.014 104 E HN -0.042 nan 8.360 nan 0.000 0.427 105 S N 0.244 115.860 115.700 -0.140 0.000 2.460 105 S HA 0.098 4.563 4.470 -0.007 0.000 0.226 105 S C -0.506 173.705 174.600 -0.648 0.000 1.057 105 S CA 0.397 58.353 58.200 -0.408 0.000 0.948 105 S CB 0.194 63.141 63.200 -0.421 0.000 0.822 105 S HN 0.371 nan 8.310 nan 0.000 0.512 106 Y N -0.025 120.300 120.300 0.041 0.000 2.524 106 Y HA 0.637 5.184 4.550 -0.005 0.000 0.347 106 Y C -0.634 175.315 175.900 0.081 0.000 1.005 106 Y CA -1.107 57.031 58.100 0.064 0.000 1.025 106 Y CB 1.341 39.829 38.460 0.046 0.000 1.275 106 Y HN -0.240 nan 8.280 nan 0.000 0.460 107 V N 4.350 124.438 119.914 0.289 0.000 2.495 107 V HA 0.504 4.620 4.120 -0.007 0.000 0.298 107 V C -0.528 175.768 176.094 0.336 0.000 1.031 107 V CA -0.808 61.653 62.300 0.268 0.000 0.871 107 V CB 1.560 33.504 31.823 0.201 0.000 0.988 107 V HN 0.551 nan 8.190 nan 0.000 0.432 108 L N 5.031 126.413 121.223 0.265 0.000 2.334 108 L HA 0.644 4.980 4.340 -0.007 0.000 0.273 108 L C -0.707 176.296 176.870 0.222 0.000 1.013 108 L CA -0.811 54.142 54.840 0.189 0.000 0.816 108 L CB 1.873 43.979 42.059 0.078 0.000 1.278 108 L HN 0.450 nan 8.230 nan 0.000 0.431 109 L N 2.812 124.114 121.223 0.132 0.000 2.282 109 L HA 0.647 4.982 4.340 -0.007 0.000 0.288 109 L C -0.801 176.011 176.870 -0.096 0.000 1.033 109 L CA -0.129 54.687 54.840 -0.040 0.000 0.807 109 L CB 1.645 43.673 42.059 -0.052 0.000 1.209 109 L HN 0.332 nan 8.230 nan 0.000 0.423 110 V N 5.952 125.777 119.914 -0.149 0.000 2.680 110 V HA 0.666 4.781 4.120 -0.007 0.000 0.309 110 V C -0.475 175.501 176.094 -0.197 0.000 1.052 110 V CA -0.648 61.565 62.300 -0.145 0.000 0.908 110 V CB 2.193 33.957 31.823 -0.099 0.000 1.001 110 V HN 0.773 nan 8.190 nan 0.000 0.431 111 R N 2.988 123.333 120.500 -0.257 0.000 2.628 111 R HA 0.878 5.213 4.340 -0.007 0.000 0.288 111 R C -1.715 174.321 176.300 -0.440 0.000 0.980 111 R CA -0.642 55.241 56.100 -0.363 0.000 0.891 111 R CB 2.522 32.522 30.300 -0.499 0.000 1.188 111 R HN 0.454 nan 8.270 nan 0.000 0.450 112 V N 0.644 120.408 119.914 -0.249 0.000 3.216 112 V HA 0.343 4.459 4.120 -0.007 0.000 0.302 112 V C 0.189 176.326 176.094 0.072 0.000 1.286 112 V CA -0.309 61.945 62.300 -0.076 0.000 1.048 112 V CB 2.192 33.974 31.823 -0.069 0.000 1.081 112 V HN 0.950 nan 8.190 nan 0.000 0.442 113 A N 2.012 124.898 122.820 0.110 0.000 2.014 113 A HA 0.401 4.717 4.320 -0.007 0.000 0.218 113 A C 0.787 178.395 177.584 0.040 0.000 1.163 113 A CA 1.391 53.484 52.037 0.092 0.000 0.652 113 A CB -0.196 18.842 19.000 0.064 0.000 0.808 113 A HN 1.630 nan 8.150 nan 0.000 0.449 114 S N -4.797 110.916 115.700 0.022 0.000 2.643 114 S HA 0.552 5.017 4.470 -0.007 0.000 0.266 114 S C 0.726 175.326 174.600 0.001 0.000 1.130 114 S CA 0.141 58.346 58.200 0.008 0.000 0.817 114 S CB 0.578 63.783 63.200 0.008 0.000 1.107 114 S HN 1.191 nan 8.310 nan 0.000 0.471 115 A N 1.272 124.091 122.820 -0.001 0.000 1.917 115 A HA -0.083 4.233 4.320 -0.007 0.000 0.219 115 A C 2.138 179.721 177.584 -0.002 0.000 1.182 115 A CA 1.531 53.567 52.037 -0.003 0.000 0.633 115 A CB -0.828 18.172 19.000 -0.001 0.000 0.819 115 A HN 0.702 nan 8.150 nan 0.000 0.448 116 R N -0.508 119.993 120.500 0.000 0.000 2.115 116 R HA 0.072 4.408 4.340 -0.007 0.000 0.226 116 R C 2.313 178.613 176.300 0.001 0.000 1.100 116 R CA 1.203 57.304 56.100 0.001 0.000 0.980 116 R CB -1.077 29.224 30.300 0.002 0.000 0.875 116 R HN 0.526 nan 8.270 nan 0.000 0.445 117 A N 1.496 124.317 122.820 0.002 0.000 1.930 117 A HA -0.113 4.203 4.320 -0.007 0.000 0.217 117 A C 2.183 179.762 177.584 -0.007 0.000 1.175 117 A CA 0.841 52.879 52.037 0.001 0.000 0.627 117 A CB -0.411 18.594 19.000 0.009 0.000 0.815 117 A HN 0.180 nan 8.150 nan 0.000 0.443 118 L N 0.770 121.986 121.223 -0.011 0.000 2.017 118 L HA -0.201 4.134 4.340 -0.007 0.000 0.208 118 L C 2.488 179.352 176.870 -0.010 0.000 1.073 118 L CA 2.817 57.648 54.840 -0.017 0.000 0.745 118 L CB -0.717 41.332 42.059 -0.017 0.000 0.894 118 L HN 0.693 nan 8.230 nan 0.000 0.432 119 E N -1.171 119.026 120.200 -0.005 0.000 2.110 119 E HA -0.305 4.041 4.350 -0.007 0.000 0.193 119 E C 1.808 178.407 176.600 -0.002 0.000 0.988 119 E CA 1.694 58.093 56.400 -0.002 0.000 0.804 119 E CB -0.504 29.197 29.700 0.001 0.000 0.745 119 E HN 0.661 nan 8.360 nan 0.000 0.458 120 D N -0.120 120.279 120.400 -0.002 0.000 2.117 120 D HA -0.153 4.482 4.640 -0.007 0.000 0.198 120 D C 1.995 178.292 176.300 -0.005 0.000 0.982 120 D CA 0.985 54.984 54.000 -0.001 0.000 0.828 120 D CB -0.042 40.759 40.800 0.001 0.000 0.967 120 D HN 0.258 nan 8.370 nan 0.000 0.464 121 L N 0.205 121.421 121.223 -0.012 0.000 2.083 121 L HA -0.052 4.284 4.340 -0.007 0.000 0.209 121 L C 1.928 178.786 176.870 -0.020 0.000 1.083 121 L CA 1.420 56.247 54.840 -0.021 0.000 0.752 121 L CB -0.369 41.670 42.059 -0.034 0.000 0.899 121 L HN 0.189 nan 8.230 nan 0.000 0.433 122 L N -1.143 120.073 121.223 -0.013 0.000 2.056 122 L HA -0.226 4.109 4.340 -0.007 0.000 0.207 122 L C 2.632 179.500 176.870 -0.003 0.000 1.078 122 L CA 1.339 56.175 54.840 -0.007 0.000 0.749 122 L CB -0.611 41.448 42.059 -0.000 0.000 0.901 122 L HN 0.365 nan 8.230 nan 0.000 0.433 123 Q N -0.243 119.556 119.800 -0.001 0.000 2.096 123 Q HA -0.229 4.107 4.340 -0.007 0.000 0.204 123 Q C 2.378 178.379 176.000 0.001 0.000 0.982 123 Q CA 1.549 57.353 55.803 0.002 0.000 0.850 123 Q CB -0.150 28.590 28.738 0.004 0.000 0.901 123 Q HN 0.447 nan 8.270 nan 0.000 0.422 124 R N 0.279 120.777 120.500 -0.003 0.000 2.073 124 R HA -0.113 4.223 4.340 -0.007 0.000 0.234 124 R C 2.312 178.602 176.300 -0.016 0.000 1.134 124 R CA 1.350 57.448 56.100 -0.004 0.000 0.952 124 R CB -0.349 29.946 30.300 -0.008 0.000 0.850 124 R HN 0.269 nan 8.270 nan 0.000 0.433 125 I N 0.419 120.973 120.570 -0.027 0.000 2.163 125 I HA -0.303 3.863 4.170 -0.007 0.000 0.243 125 I C 2.457 178.565 176.117 -0.015 0.000 1.085 125 I CA 1.437 62.716 61.300 -0.035 0.000 1.347 125 I CB -0.260 37.722 38.000 -0.030 0.000 1.044 125 I HN 0.149 nan 8.210 nan 0.000 0.408 126 R N 0.040 120.539 120.500 -0.001 0.000 2.091 126 R HA -0.187 4.149 4.340 -0.007 0.000 0.238 126 R C 2.448 178.752 176.300 0.008 0.000 1.136 126 R CA 2.129 58.234 56.100 0.008 0.000 0.959 126 R CB -0.607 29.699 30.300 0.010 0.000 0.856 126 R HN 0.482 nan 8.270 nan 0.000 0.437 127 T N -1.800 112.759 114.554 0.008 0.000 3.014 127 T HA -0.078 4.268 4.350 -0.007 0.000 0.263 127 T C 2.010 176.720 174.700 0.017 0.000 1.078 127 T CA 1.434 63.542 62.100 0.014 0.000 1.135 127 T CB -0.091 68.787 68.868 0.016 0.000 0.895 127 T HN 0.331 nan 8.240 nan 0.000 0.480 128 T N -0.200 114.363 114.554 0.015 0.000 2.942 128 T HA 0.329 4.674 4.350 -0.007 0.000 0.265 128 T C 1.913 176.620 174.700 0.011 0.000 1.062 128 T CA 0.997 63.114 62.100 0.029 0.000 1.139 128 T CB -0.547 68.356 68.868 0.058 0.000 0.883 128 T HN 0.448 nan 8.240 nan 0.000 0.468 129 A N 0.751 123.566 122.820 -0.008 0.000 2.390 129 A HA 0.378 4.693 4.320 -0.007 0.000 0.232 129 A C 0.854 178.443 177.584 0.008 0.000 1.233 129 A CA 0.202 52.232 52.037 -0.013 0.000 0.907 129 A CB -0.656 18.321 19.000 -0.038 0.000 0.967 129 A HN 0.717 nan 8.150 nan 0.000 0.512 130 N N -0.320 118.388 118.700 0.013 0.000 2.641 130 N HA -0.149 4.586 4.740 -0.007 0.000 0.267 130 N C -1.114 174.412 175.510 0.027 0.000 1.087 130 N CA 0.661 53.722 53.050 0.019 0.000 0.731 130 N CB -0.728 37.770 38.487 0.019 0.000 0.886 130 N HN 0.237 nan 8.380 nan 0.000 0.547 131 V N 1.730 121.660 119.914 0.027 0.000 3.049 131 V HA 0.511 4.627 4.120 -0.007 0.000 0.309 131 V C -0.176 175.938 176.094 0.032 0.000 1.148 131 V CA -0.910 61.413 62.300 0.038 0.000 0.990 131 V CB 2.151 34.000 31.823 0.044 0.000 1.039 131 V HN 0.438 nan 8.190 nan 0.000 0.430 132 R N 1.410 121.931 120.500 0.036 0.000 2.500 132 R HA 0.801 5.137 4.340 -0.007 0.000 0.277 132 R C -0.593 175.729 176.300 0.037 0.000 1.026 132 R CA -0.394 55.724 56.100 0.030 0.000 1.058 132 R CB 1.363 31.678 30.300 0.025 0.000 1.078 132 R HN 0.694 nan 8.270 nan 0.000 0.509 133 T N -0.727 113.847 114.554 0.032 0.000 2.887 133 T HA 0.464 4.810 4.350 -0.007 0.000 0.288 133 T C -0.497 174.224 174.700 0.035 0.000 1.021 133 T CA -1.118 61.004 62.100 0.037 0.000 1.000 133 T CB 1.843 70.729 68.868 0.030 0.000 1.034 133 T HN 0.749 nan 8.240 nan 0.000 0.467 134 R N 1.625 122.151 120.500 0.044 0.000 2.502 134 R HA 0.570 4.906 4.340 -0.007 0.000 0.300 134 R C -1.329 175.004 176.300 0.055 0.000 0.984 134 R CA -0.466 55.658 56.100 0.040 0.000 0.882 134 R CB 1.596 31.916 30.300 0.033 0.000 1.180 134 R HN 0.742 nan 8.270 nan 0.000 0.444 135 S N 1.973 117.703 115.700 0.051 0.000 2.475 135 S HA 0.435 4.901 4.470 -0.007 0.000 0.298 135 S C -0.847 173.797 174.600 0.073 0.000 1.119 135 S CA -0.467 57.770 58.200 0.063 0.000 1.085 135 S CB 1.989 65.213 63.200 0.040 0.000 1.028 135 S HN 0.563 nan 8.310 nan 0.000 0.489 136 T N 3.159 117.782 114.554 0.114 0.000 2.864 136 T HA 0.421 4.766 4.350 -0.007 0.000 0.299 136 T C 0.037 174.811 174.700 0.124 0.000 1.011 136 T CA -0.372 61.804 62.100 0.128 0.000 0.975 136 T CB 0.270 69.245 68.868 0.178 0.000 0.962 136 T HN 0.457 nan 8.240 nan 0.000 0.448 137 I N 3.655 124.266 120.570 0.068 0.000 2.496 137 I HA 0.240 4.405 4.170 -0.007 0.000 0.285 137 I C 0.314 176.453 176.117 0.036 0.000 1.080 137 I CA -0.408 60.910 61.300 0.029 0.000 1.404 137 I CB 0.703 38.710 38.000 0.012 0.000 1.403 137 I HN 0.482 nan 8.210 nan 0.000 0.539 138 I N 7.082 127.643 120.570 -0.015 0.000 2.416 138 I HA 0.055 4.220 4.170 -0.007 0.000 0.288 138 I C 0.985 177.089 176.117 -0.021 0.000 1.051 138 I CA -0.009 61.283 61.300 -0.013 0.000 1.375 138 I CB 1.004 38.944 38.000 -0.099 0.000 1.407 138 I HN 0.599 nan 8.210 nan 0.000 0.516 139 L N 4.813 126.035 121.223 -0.002 0.000 2.298 139 L HA 0.212 4.547 4.340 -0.007 0.000 0.209 139 L C 0.413 177.239 176.870 -0.073 0.000 1.084 139 L CA 0.483 55.311 54.840 -0.020 0.000 0.816 139 L CB -0.150 41.915 42.059 0.010 0.000 0.967 139 L HN 0.636 nan 8.230 nan 0.000 0.460 140 N N -1.589 117.043 118.700 -0.112 0.000 2.446 140 N HA 0.192 4.928 4.740 -0.007 0.000 0.272 140 N C -1.290 174.037 175.510 -0.304 0.000 1.127 140 N CA -0.276 52.608 53.050 -0.275 0.000 0.896 140 N CB 1.851 40.048 38.487 -0.484 0.000 1.658 140 N HN -0.272 nan 8.380 nan 0.000 0.483 141 T N 3.605 117.977 114.554 -0.304 0.000 2.781 141 T HA 0.311 4.656 4.350 -0.007 0.000 0.305 141 T C 0.817 175.342 174.700 -0.291 0.000 1.001 141 T CA -0.170 61.812 62.100 -0.196 0.000 0.950 141 T CB -0.044 68.763 68.868 -0.102 0.000 0.955 141 T HN 0.390 nan 8.240 nan 0.000 0.471 142 F N 2.018 121.873 119.950 -0.159 0.000 2.206 142 F HA 0.143 4.665 4.527 -0.009 0.000 0.298 142 F C 0.583 176.377 175.800 -0.010 0.000 1.090 142 F CA 0.453 58.368 58.000 -0.142 0.000 1.323 142 F CB 0.046 38.883 39.000 -0.272 0.000 1.028 142 F HN 0.643 nan 8.300 nan 0.000 0.492 143 Y N -3.292 117.123 120.300 0.192 0.000 2.662 143 Y HA 0.551 5.097 4.550 -0.006 0.000 0.334 143 Y C -0.752 175.208 175.900 0.100 0.000 1.185 143 Y CA -2.072 56.097 58.100 0.114 0.000 1.074 143 Y CB 0.619 39.142 38.460 0.105 0.000 1.330 143 Y HN -0.196 nan 8.280 nan 0.000 0.458 144 S N -0.740 115.106 115.700 0.244 0.000 2.588 144 S HA 0.491 4.956 4.470 -0.007 0.000 0.269 144 S C -1.176 173.517 174.600 0.155 0.000 1.157 144 S CA -0.632 57.666 58.200 0.162 0.000 0.824 144 S CB 1.894 65.151 63.200 0.096 0.000 1.126 144 S HN 0.921 nan 8.310 nan 0.000 0.464 145 D N 0.666 121.145 120.400 0.132 0.000 2.811 145 D HA -0.155 4.480 4.640 -0.007 0.000 0.231 145 D C 0.125 176.490 176.300 0.108 0.000 1.157 145 D CA 1.252 55.318 54.000 0.110 0.000 0.716 145 D CB -0.778 40.076 40.800 0.089 0.000 1.077 145 D HN 0.780 nan 8.370 nan 0.000 0.428 146 R N 0.875 121.452 120.500 0.127 0.000 2.419 146 R HA 0.206 4.541 4.340 -0.007 0.000 0.305 146 R C -0.151 176.209 176.300 0.099 0.000 1.242 146 R CA -0.219 55.942 56.100 0.101 0.000 1.105 146 R CB 0.337 30.689 30.300 0.086 0.000 1.116 146 R HN 0.107 nan 8.270 nan 0.000 0.523 147 Q N 2.678 122.534 119.800 0.094 0.000 2.313 147 Q HA 0.009 4.344 4.340 -0.007 0.000 0.266 147 Q C -0.756 175.329 176.000 0.142 0.000 0.989 147 Q CA 0.114 55.978 55.803 0.102 0.000 0.890 147 Q CB 0.798 29.578 28.738 0.070 0.000 1.200 147 Q HN 0.520 nan 8.270 nan 0.000 0.396 148 H N 2.555 121.640 119.070 0.025 0.000 2.511 148 H HA 0.406 4.957 4.556 -0.008 0.000 0.328 148 H C -1.489 173.847 175.328 0.015 0.000 1.044 148 H CA -0.904 55.155 56.048 0.018 0.000 1.212 148 H CB 0.411 30.183 29.762 0.017 0.000 1.428 148 H HN 0.448 nan 8.280 nan 0.000 0.483 149 I N 9.027 129.497 120.570 -0.167 0.000 2.328 149 I HA 0.279 4.445 4.170 -0.007 0.000 0.287 149 I C -1.936 173.937 176.117 -0.406 0.000 1.012 149 I CA -1.560 59.593 61.300 -0.245 0.000 1.195 149 I CB 1.215 39.168 38.000 -0.078 0.000 1.350 149 I HN 0.594 nan 8.210 nan 0.000 0.464 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.904 63.100 -0.327 0.000 0.800 150 P CB 0.000 31.527 31.700 -0.288 0.000 0.726