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 1okk_1_D DATA FIRST_RESID 21 DATA SEQUENCE AIPWGGNLEE VLEELEMALL AADVGLSATE EILQEVRASG RKDLKEAVKE DATA SEQUENCE KLVGMLEPXX XXXXXXXXXX XXXXXXPVEP KGRVVLVVGV NGVGKTTTIA DATA SEQUENCE KLGRYYQNLG KKVMFCAGDT FRAAGGTQLS EWGKRLSIPV IQGPEGTDPA DATA SEQUENCE ALAYDAVQAM KARGYDLLFV DTAGRLHTKH NLMEELKKVK RAIAKADPEE DATA SEQUENCE PKEVWLVLDA VTGQNGLEQA KKFHEAVGLT GVIVTKLDGT AKGGVLIPIV DATA SEQUENCE RTLKVPIKFV GVGEGPDDLQ PFDPEAFVEA LLE 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.492 177.584 -0.153 0.000 1.274 21 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 21 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 22 I N 3.028 123.450 120.570 -0.247 0.000 2.517 22 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 22 I C -1.663 174.082 176.117 -0.621 0.000 1.106 22 I CA -1.239 59.741 61.300 -0.534 0.000 1.402 22 I CB 1.060 38.532 38.000 -0.880 0.000 1.399 22 I HN 0.382 nan 8.210 nan 0.000 0.535 23 P HA 0.038 nan 4.420 nan 0.000 0.260 23 P C -1.215 175.937 177.300 -0.248 0.000 1.651 23 P CA -0.316 62.627 63.100 -0.263 0.000 1.139 23 P CB -0.365 31.239 31.700 -0.161 0.000 1.756 24 W N 2.288 123.582 121.300 -0.009 0.000 2.266 24 W HA 0.429 5.089 4.660 -0.000 0.000 0.317 24 W C 1.403 177.917 176.519 -0.007 0.000 1.310 24 W CA 0.984 58.324 57.345 -0.009 0.000 1.207 24 W CB 0.727 30.181 29.460 -0.010 0.000 1.199 24 W HN 0.673 nan 8.180 nan 0.000 0.544 25 G N 1.443 110.373 108.800 0.215 0.000 2.376 25 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.208 25 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.208 25 G C 0.692 175.631 174.900 0.066 0.000 1.032 25 G CA -0.392 44.778 45.100 0.116 0.000 0.641 25 G HN 0.958 nan 8.290 nan 0.000 0.503 26 G N 0.781 109.604 108.800 0.039 0.000 2.479 26 G HA2 0.445 4.405 3.960 -0.000 0.000 0.275 26 G HA3 0.445 4.405 3.960 -0.000 0.000 0.275 26 G C 0.347 175.252 174.900 0.009 0.000 1.421 26 G CA 0.412 45.515 45.100 0.006 0.000 1.059 26 G HN 1.415 nan 8.290 nan 0.000 0.535 27 N N -1.345 117.351 118.700 -0.007 0.000 2.503 27 N HA 0.192 4.932 4.740 -0.000 0.000 0.267 27 N C 1.143 176.648 175.510 -0.008 0.000 1.214 27 N CA -0.636 52.412 53.050 -0.003 0.000 0.959 27 N CB 1.258 39.740 38.487 -0.008 0.000 1.142 27 N HN 0.292 nan 8.380 nan 0.000 0.455 28 L N 0.553 121.778 121.223 0.004 0.000 2.043 28 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 28 L C 2.111 178.974 176.870 -0.012 0.000 1.075 28 L CA 1.869 56.713 54.840 0.007 0.000 0.752 28 L CB -0.950 41.119 42.059 0.017 0.000 0.891 28 L HN 0.909 nan 8.230 nan 0.000 0.432 29 E N -0.885 119.306 120.200 -0.016 0.000 2.110 29 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 29 E C 2.013 178.588 176.600 -0.041 0.000 0.988 29 E CA 1.373 57.759 56.400 -0.023 0.000 0.804 29 E CB -0.020 29.669 29.700 -0.018 0.000 0.745 29 E HN 0.648 nan 8.360 nan 0.000 0.458 30 E N -0.687 119.481 120.200 -0.053 0.000 2.230 30 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 30 E C 1.982 178.508 176.600 -0.124 0.000 0.987 30 E CA 0.388 56.742 56.400 -0.076 0.000 0.841 30 E CB 0.468 30.126 29.700 -0.070 0.000 0.783 30 E HN 0.113 nan 8.360 nan 0.000 0.481 31 V N 1.276 121.110 119.914 -0.134 0.000 2.358 31 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 31 V C 2.195 178.169 176.094 -0.199 0.000 1.047 31 V CA 1.368 63.529 62.300 -0.231 0.000 1.035 31 V CB -0.297 31.429 31.823 -0.162 0.000 0.658 31 V HN 0.301 nan 8.190 nan 0.000 0.452 32 L N -0.487 120.677 121.223 -0.097 0.000 2.156 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 32 L C 2.582 179.413 176.870 -0.065 0.000 1.095 32 L CA 1.360 56.166 54.840 -0.058 0.000 0.770 32 L CB -0.450 41.597 42.059 -0.021 0.000 0.914 32 L HN 0.388 nan 8.230 nan 0.000 0.439 33 E N 0.014 120.169 120.200 -0.075 0.000 2.107 33 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 33 E C 1.876 178.428 176.600 -0.081 0.000 0.982 33 E CA 0.751 57.112 56.400 -0.064 0.000 0.809 33 E CB 0.317 29.983 29.700 -0.056 0.000 0.756 33 E HN 0.379 nan 8.360 nan 0.000 0.459 34 E N 0.593 120.719 120.200 -0.123 0.000 2.216 34 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 34 E C 2.061 178.575 176.600 -0.143 0.000 0.988 34 E CA 0.196 56.512 56.400 -0.141 0.000 0.834 34 E CB -0.092 29.491 29.700 -0.195 0.000 0.772 34 E HN 0.204 nan 8.360 nan 0.000 0.479 35 L N 1.530 122.660 121.223 -0.154 0.000 2.056 35 L HA -0.094 4.245 4.340 -0.000 0.000 0.207 35 L C 2.226 179.075 176.870 -0.034 0.000 1.078 35 L CA 1.838 56.623 54.840 -0.093 0.000 0.749 35 L CB -0.336 41.687 42.059 -0.060 0.000 0.901 35 L HN 0.034 nan 8.230 nan 0.000 0.433 36 E N -0.716 119.463 120.200 -0.035 0.000 2.051 36 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 36 E C 2.211 178.800 176.600 -0.019 0.000 0.991 36 E CA 1.690 58.080 56.400 -0.017 0.000 0.799 36 E CB -0.201 29.488 29.700 -0.018 0.000 0.748 36 E HN 0.547 nan 8.360 nan 0.000 0.449 37 M N 0.123 119.703 119.600 -0.032 0.000 2.117 37 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 37 M C 2.348 178.633 176.300 -0.025 0.000 1.065 37 M CA 1.595 56.877 55.300 -0.029 0.000 1.114 37 M CB -0.101 32.475 32.600 -0.040 0.000 1.361 37 M HN 0.241 nan 8.290 nan 0.000 0.408 38 A N 0.045 122.846 122.820 -0.031 0.000 1.930 38 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 38 A C 2.019 179.599 177.584 -0.007 0.000 1.175 38 A CA 1.328 53.352 52.037 -0.022 0.000 0.627 38 A CB -0.775 18.211 19.000 -0.023 0.000 0.815 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 L N -0.854 120.371 121.223 0.003 0.000 2.072 39 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 39 L C 2.502 179.380 176.870 0.013 0.000 1.079 39 L CA 0.786 55.636 54.840 0.016 0.000 0.752 39 L CB -0.425 41.650 42.059 0.027 0.000 0.906 39 L HN 0.347 nan 8.230 nan 0.000 0.436 40 L N -0.428 120.800 121.223 0.007 0.000 2.056 40 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 40 L C 2.813 179.686 176.870 0.006 0.000 1.078 40 L CA 1.067 55.911 54.840 0.007 0.000 0.749 40 L CB -0.708 41.353 42.059 0.003 0.000 0.901 40 L HN 0.219 nan 8.230 nan 0.000 0.433 41 A N -0.010 122.810 122.820 -0.001 0.000 2.019 41 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 41 A C 2.295 179.879 177.584 -0.001 0.000 1.164 41 A CA 1.505 53.540 52.037 -0.003 0.000 0.644 41 A CB -0.510 18.484 19.000 -0.010 0.000 0.805 41 A HN 0.388 nan 8.150 nan 0.000 0.449 42 A N -1.318 121.501 122.820 -0.001 0.000 2.251 42 A HA 0.252 4.572 4.320 -0.000 0.000 0.209 42 A C 0.512 178.109 177.584 0.022 0.000 1.187 42 A CA 0.786 52.823 52.037 -0.001 0.000 0.823 42 A CB -0.205 18.785 19.000 -0.015 0.000 0.846 42 A HN 0.464 nan 8.150 nan 0.000 0.486 43 D N -2.018 118.396 120.400 0.024 0.000 3.068 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.218 43 D C 0.870 177.195 176.300 0.041 0.000 1.145 43 D CA 0.885 54.904 54.000 0.032 0.000 0.896 43 D CB -1.706 39.117 40.800 0.038 0.000 1.105 43 D HN 0.304 nan 8.370 nan 0.000 0.423 44 V N -0.295 119.644 119.914 0.042 0.000 2.626 44 V HA 0.045 4.165 4.120 -0.000 0.000 0.252 44 V C 1.668 177.783 176.094 0.035 0.000 1.067 44 V CA 1.927 64.256 62.300 0.048 0.000 1.081 44 V CB -0.523 31.331 31.823 0.051 0.000 0.686 44 V HN 0.711 nan 8.190 nan 0.000 0.468 45 G N -1.219 107.597 108.800 0.027 0.000 2.707 45 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 45 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 45 G C 0.067 174.979 174.900 0.019 0.000 1.315 45 G CA -0.160 44.953 45.100 0.022 0.000 0.832 45 G HN 0.122 nan 8.290 nan 0.000 0.573 46 L N 0.410 121.642 121.223 0.016 0.000 2.005 46 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 46 L C 3.204 180.083 176.870 0.015 0.000 1.072 46 L CA 2.216 57.065 54.840 0.014 0.000 0.744 46 L CB -0.812 41.255 42.059 0.012 0.000 0.895 46 L HN 0.758 nan 8.230 nan 0.000 0.433 47 S N -0.153 115.556 115.700 0.014 0.000 2.348 47 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 47 S C 2.080 176.690 174.600 0.017 0.000 1.033 47 S CA 1.408 59.617 58.200 0.014 0.000 1.010 47 S CB -0.119 63.089 63.200 0.012 0.000 0.891 47 S HN 0.420 nan 8.310 nan 0.000 0.442 48 A N 0.158 122.990 122.820 0.019 0.000 1.968 48 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 48 A C 2.335 179.936 177.584 0.028 0.000 1.169 48 A CA 1.973 54.024 52.037 0.024 0.000 0.638 48 A CB -1.360 17.657 19.000 0.028 0.000 0.812 48 A HN 0.581 nan 8.150 nan 0.000 0.446 49 T N -0.445 114.124 114.554 0.026 0.000 2.708 49 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 49 T C 1.881 176.595 174.700 0.023 0.000 1.037 49 T CA 1.604 63.720 62.100 0.026 0.000 1.146 49 T CB -0.191 68.690 68.868 0.021 0.000 0.865 49 T HN 0.731 nan 8.240 nan 0.000 0.435 50 E N 0.715 120.926 120.200 0.019 0.000 2.110 50 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 50 E C 2.203 178.814 176.600 0.019 0.000 0.988 50 E CA 1.070 57.480 56.400 0.016 0.000 0.804 50 E CB -0.039 29.669 29.700 0.013 0.000 0.745 50 E HN 0.574 nan 8.360 nan 0.000 0.458 51 E N 0.308 120.520 120.200 0.020 0.000 2.072 51 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 51 E C 2.168 178.783 176.600 0.025 0.000 0.985 51 E CA 1.089 57.501 56.400 0.021 0.000 0.801 51 E CB -0.062 29.650 29.700 0.020 0.000 0.750 51 E HN 0.348 nan 8.360 nan 0.000 0.452 52 I N 0.894 121.483 120.570 0.031 0.000 2.179 52 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 52 I C 2.377 178.518 176.117 0.040 0.000 1.088 52 I CA 0.978 62.301 61.300 0.039 0.000 1.357 52 I CB -0.140 37.889 38.000 0.048 0.000 1.051 52 I HN 0.193 nan 8.210 nan 0.000 0.409 53 L N -0.333 120.911 121.223 0.034 0.000 2.093 53 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 53 L C 2.565 179.451 176.870 0.028 0.000 1.085 53 L CA 1.248 56.107 54.840 0.032 0.000 0.755 53 L CB -0.539 41.533 42.059 0.022 0.000 0.904 53 L HN 0.310 nan 8.230 nan 0.000 0.435 54 Q N -0.092 119.721 119.800 0.023 0.000 2.079 54 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 54 Q C 2.111 178.124 176.000 0.021 0.000 0.974 54 Q CA 1.413 57.228 55.803 0.019 0.000 0.840 54 Q CB 0.058 28.805 28.738 0.016 0.000 0.898 54 Q HN 0.505 nan 8.270 nan 0.000 0.430 55 E N -0.362 119.852 120.200 0.024 0.000 2.110 55 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 55 E C 1.980 178.596 176.600 0.028 0.000 0.988 55 E CA 1.305 57.719 56.400 0.023 0.000 0.804 55 E CB 0.121 29.835 29.700 0.024 0.000 0.745 55 E HN 0.139 nan 8.360 nan 0.000 0.458 56 V N 0.959 120.895 119.914 0.036 0.000 2.548 56 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 56 V C 2.175 178.293 176.094 0.040 0.000 1.055 56 V CA 1.403 63.730 62.300 0.045 0.000 1.065 56 V CB -0.393 31.470 31.823 0.067 0.000 0.681 56 V HN 0.164 nan 8.190 nan 0.000 0.462 57 R N 0.279 120.799 120.500 0.032 0.000 2.115 57 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 57 R C 1.498 177.811 176.300 0.022 0.000 1.111 57 R CA 1.184 57.300 56.100 0.026 0.000 0.976 57 R CB -0.208 30.104 30.300 0.020 0.000 0.870 57 R HN 0.472 nan 8.270 nan 0.000 0.445 58 A N -0.241 122.591 122.820 0.020 0.000 3.181 58 A HA 0.189 4.509 4.320 -0.000 0.000 0.293 58 A C 0.895 178.489 177.584 0.017 0.000 1.346 58 A CA -0.146 51.901 52.037 0.017 0.000 1.018 58 A CB 0.394 19.402 19.000 0.014 0.000 1.093 58 A HN 0.125 nan 8.150 nan 0.000 0.629 59 S N -0.093 115.619 115.700 0.021 0.000 2.748 59 S HA 0.407 4.877 4.470 -0.000 0.000 0.241 59 S C 1.212 175.823 174.600 0.017 0.000 1.064 59 S CA 1.114 59.325 58.200 0.020 0.000 0.892 59 S CB -0.196 63.019 63.200 0.026 0.000 0.810 59 S HN 1.937 nan 8.310 nan 0.000 0.555 60 G N 2.138 110.950 108.800 0.021 0.000 2.415 60 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.283 60 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.283 60 G C -0.301 174.610 174.900 0.017 0.000 1.014 60 G CA 0.650 45.761 45.100 0.018 0.000 1.323 60 G HN 0.658 nan 8.290 nan 0.000 0.502 61 R N 0.297 120.810 120.500 0.022 0.000 2.584 61 R HA 0.498 4.837 4.340 -0.000 0.000 0.276 61 R C 1.066 177.381 176.300 0.025 0.000 1.046 61 R CA -0.993 55.118 56.100 0.018 0.000 0.906 61 R CB 0.818 31.126 30.300 0.012 0.000 1.215 61 R HN 0.056 nan 8.270 nan 0.000 0.449 62 K N 0.939 121.350 120.400 0.019 0.000 2.167 62 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 62 K C -0.203 176.414 176.600 0.029 0.000 1.052 62 K CA 1.061 57.364 56.287 0.025 0.000 0.956 62 K CB 0.239 32.750 32.500 0.017 0.000 0.735 62 K HN 0.487 nan 8.250 nan 0.000 0.451 63 D N 1.381 121.785 120.400 0.007 0.000 2.563 63 D HA 0.060 4.700 4.640 -0.000 0.000 0.222 63 D C 1.169 177.452 176.300 -0.028 0.000 1.145 63 D CA -0.027 53.963 54.000 -0.017 0.000 1.001 63 D CB -0.073 40.700 40.800 -0.044 0.000 1.049 63 D HN 0.048 nan 8.370 nan 0.000 0.515 64 L N 1.784 123.029 121.223 0.038 0.000 2.131 64 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 64 L C 2.412 179.209 176.870 -0.121 0.000 1.092 64 L CA 0.814 55.705 54.840 0.085 0.000 0.759 64 L CB -0.131 42.098 42.059 0.284 0.000 0.903 64 L HN 0.287 nan 8.230 nan 0.000 0.435 65 K N 0.365 120.507 120.400 -0.430 0.000 2.063 65 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 65 K C 2.040 178.259 176.600 -0.635 0.000 1.048 65 K CA 1.822 57.398 56.287 -1.185 0.000 0.928 65 K CB 0.095 31.908 32.500 -1.145 0.000 0.713 65 K HN 0.078 nan 8.250 nan 0.000 0.442 66 E N -0.175 119.818 120.200 -0.345 0.000 2.216 66 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 66 E C 1.450 177.964 176.600 -0.143 0.000 0.988 66 E CA 1.004 57.275 56.400 -0.214 0.000 0.834 66 E CB 0.062 29.674 29.700 -0.146 0.000 0.772 66 E HN 0.391 nan 8.360 nan 0.000 0.479 67 A N -0.264 122.487 122.820 -0.114 0.000 1.970 67 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 67 A C 2.305 179.869 177.584 -0.034 0.000 1.170 67 A CA 1.129 53.135 52.037 -0.051 0.000 0.645 67 A CB -0.335 18.655 19.000 -0.015 0.000 0.816 67 A HN 0.186 nan 8.150 nan 0.000 0.447 68 V N 0.053 119.937 119.914 -0.051 0.000 2.323 68 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 68 V C 2.393 178.477 176.094 -0.017 0.000 1.041 68 V CA 2.144 64.450 62.300 0.011 0.000 1.025 68 V CB -0.617 31.273 31.823 0.111 0.000 0.656 68 V HN 0.507 nan 8.190 nan 0.000 0.451 69 K N -0.145 120.201 120.400 -0.091 0.000 2.074 69 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 69 K C 2.162 178.741 176.600 -0.034 0.000 1.048 69 K CA 2.011 58.256 56.287 -0.071 0.000 0.926 69 K CB -0.163 32.261 32.500 -0.127 0.000 0.713 69 K HN 0.532 nan 8.250 nan 0.000 0.444 70 E N 0.116 120.292 120.200 -0.040 0.000 2.152 70 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 70 E C 1.859 178.459 176.600 -0.000 0.000 0.983 70 E CA 0.745 57.132 56.400 -0.022 0.000 0.818 70 E CB 0.270 29.954 29.700 -0.028 0.000 0.758 70 E HN 0.119 nan 8.360 nan 0.000 0.467 71 K N 0.387 120.792 120.400 0.008 0.000 2.062 71 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 71 K C 2.179 178.801 176.600 0.036 0.000 1.051 71 K CA 0.751 57.051 56.287 0.022 0.000 0.941 71 K CB -0.154 32.364 32.500 0.030 0.000 0.719 71 K HN 0.191 nan 8.250 nan 0.000 0.440 72 L N 0.524 121.775 121.223 0.046 0.000 2.072 72 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 72 L C 2.379 179.300 176.870 0.084 0.000 1.079 72 L CA 0.549 55.434 54.840 0.074 0.000 0.752 72 L CB -0.437 41.675 42.059 0.088 0.000 0.906 72 L HN -0.152 nan 8.230 nan 0.000 0.436 73 V N 0.187 120.138 119.914 0.061 0.000 2.515 73 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 73 V C 2.499 178.620 176.094 0.045 0.000 1.058 73 V CA 1.869 64.203 62.300 0.056 0.000 1.064 73 V CB -1.018 30.816 31.823 0.019 0.000 0.675 73 V HN 0.571 nan 8.190 nan 0.000 0.461 74 G N -0.861 107.958 108.800 0.031 0.000 2.448 74 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 74 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 74 G C 1.485 176.400 174.900 0.025 0.000 1.135 74 G CA 0.390 45.504 45.100 0.022 0.000 0.784 74 G HN 0.378 nan 8.290 nan 0.000 0.543 75 M N -0.036 119.585 119.600 0.035 0.000 2.319 75 M HA 0.185 4.665 4.480 -0.000 0.000 0.265 75 M C 1.827 178.140 176.300 0.022 0.000 1.068 75 M CA 0.884 56.202 55.300 0.030 0.000 1.118 75 M CB -0.272 32.353 32.600 0.042 0.000 1.395 75 M HN 0.160 nan 8.290 nan 0.000 0.435 76 L N -0.349 120.901 121.223 0.045 0.000 2.653 76 L HA 0.134 4.474 4.340 -0.000 0.000 0.231 76 L C 0.141 177.030 176.870 0.031 0.000 1.153 76 L CA 0.001 54.865 54.840 0.039 0.000 0.933 76 L CB 0.152 42.298 42.059 0.144 0.000 1.175 76 L HN 0.040 nan 8.230 nan 0.000 0.473 77 E N 1.569 121.780 120.200 0.017 0.000 2.235 77 E HA 0.350 4.700 4.350 -0.000 0.000 0.252 77 E C -2.118 174.475 176.600 -0.013 0.000 0.886 77 E CA -1.510 54.892 56.400 0.004 0.000 0.767 77 E CB 1.842 31.551 29.700 0.015 0.000 1.205 77 E HN -0.011 nan 8.360 nan 0.000 0.421 98 V N 2.222 122.299 119.914 0.273 0.000 2.455 98 V HA 0.249 4.369 4.120 -0.000 0.000 0.273 98 V C 0.527 176.916 176.094 0.493 0.000 1.045 98 V CA 0.072 62.498 62.300 0.210 0.000 0.976 98 V CB 0.896 32.632 31.823 -0.145 0.000 0.993 98 V HN 0.435 nan 8.190 nan 0.000 0.475 99 E N 5.953 126.362 120.200 0.348 0.000 2.113 99 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 99 E C -2.403 174.369 176.600 0.286 0.000 0.924 99 E CA -2.006 54.594 56.400 0.333 0.000 0.764 99 E CB 1.916 31.737 29.700 0.202 0.000 1.104 99 E HN 0.472 nan 8.360 nan 0.000 0.406 100 P HA 0.092 nan 4.420 nan 0.000 0.268 100 P C 0.372 177.702 177.300 0.050 0.000 1.208 100 P CA -0.042 63.135 63.100 0.129 0.000 0.777 100 P CB 0.848 32.479 31.700 -0.115 0.000 0.875 101 K N 0.363 120.781 120.400 0.030 0.000 2.432 101 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 101 K C 1.161 177.742 176.600 -0.033 0.000 1.038 101 K CA 0.638 56.934 56.287 0.015 0.000 0.986 101 K CB 0.067 32.584 32.500 0.029 0.000 0.782 101 K HN 0.670 nan 8.250 nan 0.000 0.485 102 G N -0.885 107.864 108.800 -0.085 0.000 2.772 102 G HA2 0.172 4.132 3.960 -0.000 0.000 0.284 102 G HA3 0.172 4.132 3.960 -0.000 0.000 0.284 102 G C -0.373 174.428 174.900 -0.165 0.000 1.217 102 G CA -0.617 44.420 45.100 -0.105 0.000 0.831 102 G HN -0.133 nan 8.290 nan 0.000 0.523 103 R N -1.298 119.101 120.500 -0.168 0.000 2.189 103 R HA 0.235 4.575 4.340 -0.000 0.000 0.203 103 R C 0.139 176.266 176.300 -0.289 0.000 1.012 103 R CA 0.488 56.469 56.100 -0.198 0.000 1.015 103 R CB 0.353 30.575 30.300 -0.129 0.000 0.938 103 R HN 0.191 nan 8.270 nan 0.000 0.472 104 V N 1.904 121.651 119.914 -0.279 0.000 2.459 104 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 104 V C -0.198 175.655 176.094 -0.402 0.000 1.029 104 V CA -0.737 61.373 62.300 -0.316 0.000 0.874 104 V CB 2.154 33.856 31.823 -0.201 0.000 0.985 104 V HN -0.190 nan 8.190 nan 0.000 0.438 105 V N 5.843 125.446 119.914 -0.518 0.000 2.376 105 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 105 V C -0.433 175.489 176.094 -0.286 0.000 1.015 105 V CA -0.524 61.438 62.300 -0.564 0.000 0.834 105 V CB 1.570 32.886 31.823 -0.846 0.000 1.001 105 V HN 0.681 nan 8.190 nan 0.000 0.428 106 L N 7.197 128.293 121.223 -0.210 0.000 2.265 106 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 106 L C -0.261 176.596 176.870 -0.022 0.000 1.058 106 L CA 0.323 55.117 54.840 -0.077 0.000 0.809 106 L CB 1.393 43.424 42.059 -0.046 0.000 1.179 106 L HN 0.447 nan 8.230 nan 0.000 0.429 107 V N 6.387 126.318 119.914 0.028 0.000 2.398 107 V HA 0.648 4.768 4.120 -0.000 0.000 0.286 107 V C -0.116 175.990 176.094 0.020 0.000 1.026 107 V CA -0.400 61.937 62.300 0.061 0.000 0.868 107 V CB 1.485 33.352 31.823 0.074 0.000 0.982 107 V HN 0.680 nan 8.190 nan 0.000 0.443 108 V N 1.976 121.875 119.914 -0.024 0.000 3.040 108 V HA 1.162 5.282 4.120 -0.000 0.000 0.312 108 V C -0.076 175.797 176.094 -0.368 0.000 1.115 108 V CA -0.057 62.176 62.300 -0.112 0.000 0.998 108 V CB 1.747 33.559 31.823 -0.018 0.000 1.042 108 V HN 1.404 nan 8.190 nan 0.000 0.433 109 G N 0.541 109.018 108.800 -0.539 0.000 2.339 109 G HA2 0.580 4.540 3.960 -0.000 0.000 0.302 109 G HA3 0.580 4.540 3.960 -0.000 0.000 0.302 109 G C -0.857 173.957 174.900 -0.142 0.000 1.425 109 G CA 0.013 44.746 45.100 -0.611 0.000 0.899 109 G HN 2.113 nan 8.290 nan 0.000 0.619 110 V N -0.929 118.987 119.914 0.004 0.000 3.264 110 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 110 V C 0.645 176.791 176.094 0.088 0.000 1.086 110 V CA -0.812 61.590 62.300 0.171 0.000 1.090 110 V CB 0.650 32.608 31.823 0.224 0.000 1.112 110 V HN 0.720 nan 8.190 nan 0.000 0.472 111 N N 1.458 120.214 118.700 0.095 0.000 2.411 111 N HA 0.432 5.172 4.740 -0.000 0.000 0.261 111 N C 1.078 176.622 175.510 0.055 0.000 1.248 111 N CA 1.364 54.459 53.050 0.075 0.000 0.885 111 N CB 0.642 39.175 38.487 0.077 0.000 1.062 111 N HN 1.418 nan 8.380 nan 0.000 0.471 112 G N -0.134 108.693 108.800 0.045 0.000 2.195 112 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.246 112 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.246 112 G C 0.934 175.847 174.900 0.021 0.000 0.984 112 G CA 0.386 45.507 45.100 0.035 0.000 0.633 112 G HN 0.682 nan 8.290 nan 0.000 0.525 113 V N -1.778 118.142 119.914 0.010 0.000 2.759 113 V HA 0.454 4.574 4.120 -0.000 0.000 0.256 113 V C 1.980 178.061 176.094 -0.022 0.000 1.080 113 V CA 2.180 64.476 62.300 -0.008 0.000 1.101 113 V CB -0.347 31.460 31.823 -0.027 0.000 0.698 113 V HN 2.325 nan 8.190 nan 0.000 0.477 114 G N -0.377 108.408 108.800 -0.025 0.000 2.155 114 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.130 114 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.130 114 G C 0.515 175.369 174.900 -0.077 0.000 1.027 114 G CA 0.201 45.274 45.100 -0.045 0.000 0.705 114 G HN 0.458 nan 8.290 nan 0.000 0.496 115 K N -0.106 120.255 120.400 -0.066 0.000 2.009 115 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 115 K C 2.530 179.052 176.600 -0.131 0.000 1.049 115 K CA 2.029 58.267 56.287 -0.083 0.000 0.929 115 K CB -0.314 32.155 32.500 -0.051 0.000 0.714 115 K HN 0.289 nan 8.250 nan 0.000 0.440 116 T N 0.643 115.135 114.554 -0.105 0.000 2.777 116 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 116 T C 1.974 176.505 174.700 -0.281 0.000 1.040 116 T CA 1.713 63.730 62.100 -0.137 0.000 1.141 116 T CB -0.321 68.540 68.868 -0.012 0.000 0.868 116 T HN 0.274 nan 8.240 nan 0.000 0.444 117 T N 1.693 116.102 114.554 -0.241 0.000 2.788 117 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 117 T C 2.245 176.643 174.700 -0.504 0.000 1.044 117 T CA 1.451 63.297 62.100 -0.422 0.000 1.139 117 T CB -0.567 68.195 68.868 -0.177 0.000 0.867 117 T HN 0.375 nan 8.240 nan 0.000 0.454 118 T N 1.949 116.296 114.554 -0.346 0.000 2.821 118 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 118 T C 1.955 176.393 174.700 -0.437 0.000 1.046 118 T CA 0.706 62.604 62.100 -0.337 0.000 1.139 118 T CB -0.338 68.399 68.868 -0.219 0.000 0.871 118 T HN 0.319 nan 8.240 nan 0.000 0.454 119 I N 1.330 121.611 120.570 -0.481 0.000 2.179 119 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 119 I C 2.901 178.531 176.117 -0.811 0.000 1.088 119 I CA 1.107 61.991 61.300 -0.692 0.000 1.357 119 I CB -0.490 37.082 38.000 -0.713 0.000 1.051 119 I HN 0.189 nan 8.210 nan 0.000 0.409 120 A N 0.984 123.335 122.820 -0.781 0.000 1.892 120 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 120 A C 2.296 179.636 177.584 -0.407 0.000 1.188 120 A CA 2.090 53.762 52.037 -0.608 0.000 0.631 120 A CB -0.580 17.583 19.000 -1.395 0.000 0.822 120 A HN 0.363 nan 8.150 nan 0.000 0.447 121 K N -0.553 119.543 120.400 -0.506 0.000 2.097 121 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 121 K C 1.852 178.271 176.600 -0.301 0.000 1.049 121 K CA 1.257 57.331 56.287 -0.355 0.000 0.933 121 K CB -0.348 31.934 32.500 -0.363 0.000 0.717 121 K HN 0.470 nan 8.250 nan 0.000 0.442 122 L N 0.119 121.092 121.223 -0.417 0.000 2.093 122 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 122 L C 2.540 179.352 176.870 -0.096 0.000 1.085 122 L CA 1.309 55.901 54.840 -0.415 0.000 0.755 122 L CB -0.766 40.838 42.059 -0.759 0.000 0.904 122 L HN 0.353 nan 8.230 nan 0.000 0.435 123 G N -0.024 108.764 108.800 -0.020 0.000 2.440 123 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 123 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 123 G C 1.685 176.689 174.900 0.174 0.000 1.154 123 G CA 0.916 46.172 45.100 0.261 0.000 0.767 123 G HN 0.214 nan 8.290 nan 0.000 0.552 124 R N -0.179 120.376 120.500 0.093 0.000 2.066 124 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 124 R C 2.185 178.518 176.300 0.054 0.000 1.131 124 R CA 1.536 57.676 56.100 0.066 0.000 0.955 124 R CB -1.328 28.993 30.300 0.034 0.000 0.851 124 R HN 0.407 nan 8.270 nan 0.000 0.432 125 Y N -0.191 120.031 120.300 -0.130 0.000 2.128 125 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 125 Y C 1.476 177.257 175.900 -0.198 0.000 1.154 125 Y CA 2.165 60.128 58.100 -0.228 0.000 1.149 125 Y CB -0.397 37.796 38.460 -0.444 0.000 0.976 125 Y HN 0.146 nan 8.280 nan 0.000 0.505 126 Y N 0.613 121.022 120.300 0.183 0.000 2.337 126 Y HA -0.166 4.384 4.550 0.000 0.000 0.293 126 Y C 2.682 178.620 175.900 0.063 0.000 1.123 126 Y CA 1.353 59.541 58.100 0.146 0.000 1.201 126 Y CB -0.762 37.900 38.460 0.335 0.000 1.011 126 Y HN 0.384 nan 8.280 nan 0.000 0.545 127 Q N -0.080 119.831 119.800 0.185 0.000 2.167 127 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 127 Q C 1.231 177.251 176.000 0.034 0.000 0.970 127 Q CA 1.609 57.473 55.803 0.102 0.000 0.855 127 Q CB -0.381 28.407 28.738 0.084 0.000 0.911 127 Q HN 0.253 nan 8.270 nan 0.000 0.438 128 N N 0.810 119.501 118.700 -0.016 0.000 2.381 128 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 128 N C 1.216 176.679 175.510 -0.079 0.000 1.025 128 N CA 0.827 53.841 53.050 -0.060 0.000 0.888 128 N CB 0.046 38.470 38.487 -0.105 0.000 0.965 128 N HN 0.326 nan 8.380 nan 0.000 0.438 129 L N -1.080 120.095 121.223 -0.081 0.000 2.611 129 L HA 0.248 4.588 4.340 -0.000 0.000 0.229 129 L C 1.049 177.931 176.870 0.019 0.000 1.137 129 L CA 0.076 54.889 54.840 -0.046 0.000 0.901 129 L CB -0.032 41.999 42.059 -0.046 0.000 1.098 129 L HN 0.162 nan 8.230 nan 0.000 0.456 130 G N -0.262 108.553 108.800 0.025 0.000 2.141 130 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 130 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 130 G C 0.182 175.102 174.900 0.033 0.000 0.982 130 G CA -0.309 44.804 45.100 0.022 0.000 0.662 130 G HN 0.167 nan 8.290 nan 0.000 0.527 131 K N 0.259 120.707 120.400 0.079 0.000 2.185 131 K HA 0.369 4.689 4.320 -0.000 0.000 0.271 131 K C 0.271 176.900 176.600 0.048 0.000 1.013 131 K CA -0.571 55.762 56.287 0.077 0.000 0.943 131 K CB 1.364 33.956 32.500 0.153 0.000 0.998 131 K HN 0.238 nan 8.250 nan 0.000 0.468 132 K N 2.166 122.554 120.400 -0.021 0.000 2.273 132 K HA 0.189 4.509 4.320 -0.000 0.000 0.287 132 K C -0.811 175.848 176.600 0.098 0.000 1.089 132 K CA -0.322 55.905 56.287 -0.099 0.000 0.909 132 K CB 0.463 32.731 32.500 -0.387 0.000 1.123 132 K HN 0.234 nan 8.250 nan 0.000 0.473 133 V N 5.857 125.897 119.914 0.210 0.000 2.547 133 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 133 V C 0.049 176.282 176.094 0.232 0.000 1.040 133 V CA -0.856 61.610 62.300 0.276 0.000 0.913 133 V CB 1.483 33.468 31.823 0.269 0.000 0.992 133 V HN 0.826 nan 8.190 nan 0.000 0.449 134 M N 2.370 122.051 119.600 0.134 0.000 2.631 134 M HA 0.791 5.271 4.480 -0.000 0.000 0.288 134 M C -2.045 174.339 176.300 0.141 0.000 1.260 134 M CA -0.482 54.753 55.300 -0.107 0.000 0.842 134 M CB 2.597 34.985 32.600 -0.352 0.000 1.743 134 M HN 0.306 nan 8.290 nan 0.000 0.461 135 F N 0.555 120.544 119.950 0.066 0.000 2.538 135 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 135 F C -0.365 175.455 175.800 0.033 0.000 1.066 135 F CA -2.039 56.017 58.000 0.093 0.000 0.946 135 F CB 1.904 40.961 39.000 0.094 0.000 1.199 135 F HN 0.850 nan 8.300 nan 0.000 0.473 136 C N 2.202 121.649 119.300 0.246 0.000 2.340 136 C HA 0.826 5.286 4.460 -0.000 0.000 0.323 136 C C 0.181 175.241 174.990 0.117 0.000 1.260 136 C CA -0.523 58.574 59.018 0.132 0.000 1.464 136 C CB -0.406 27.379 27.740 0.075 0.000 2.156 136 C HN 0.912 nan 8.230 nan 0.000 0.476 137 A N 4.513 127.398 122.820 0.109 0.000 3.056 137 A HA 0.469 4.789 4.320 -0.000 0.000 0.274 137 A C 1.338 178.967 177.584 0.075 0.000 1.661 137 A CA 0.430 52.522 52.037 0.092 0.000 1.363 137 A CB -0.529 18.530 19.000 0.099 0.000 1.139 137 A HN 1.417 nan 8.150 nan 0.000 0.598 138 G N 0.261 109.101 108.800 0.067 0.000 2.650 138 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 138 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 138 G C 0.475 175.419 174.900 0.074 0.000 1.136 138 G CA 0.358 45.496 45.100 0.064 0.000 0.789 138 G HN 0.613 nan 8.290 nan 0.000 0.536 139 D N 1.419 121.866 120.400 0.078 0.000 2.416 139 D HA 0.123 4.763 4.640 -0.000 0.000 0.240 139 D C 1.546 177.913 176.300 0.112 0.000 1.250 139 D CA 0.094 54.156 54.000 0.104 0.000 0.967 139 D CB 0.394 41.253 40.800 0.098 0.000 1.059 139 D HN 0.144 nan 8.370 nan 0.000 0.512 140 T N 0.264 114.896 114.554 0.129 0.000 3.145 140 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 140 T C 1.177 175.978 174.700 0.167 0.000 1.039 140 T CA -0.435 61.736 62.100 0.120 0.000 0.928 140 T CB -0.326 68.602 68.868 0.099 0.000 1.029 140 T HN 0.250 nan 8.240 nan 0.000 0.554 141 F N 1.574 121.540 119.950 0.027 0.000 2.390 141 F HA 0.484 5.011 4.527 -0.000 0.000 0.281 141 F C 1.004 176.818 175.800 0.023 0.000 1.016 141 F CA -0.625 57.390 58.000 0.024 0.000 1.286 141 F CB 0.167 39.182 39.000 0.026 0.000 1.134 141 F HN -0.065 nan 8.300 nan 0.000 0.597 142 R N 1.442 121.942 120.500 0.001 0.000 2.539 142 R HA 0.419 4.759 4.340 -0.000 0.000 0.275 142 R C -0.377 175.871 176.300 -0.087 0.000 1.077 142 R CA 0.101 56.137 56.100 -0.106 0.000 1.097 142 R CB 0.791 31.130 30.300 0.066 0.000 1.018 142 R HN 0.278 nan 8.270 nan 0.000 0.483 143 A N 2.749 125.504 122.820 -0.109 0.000 2.548 143 A HA 0.286 4.606 4.320 -0.000 0.000 0.247 143 A C 1.083 178.653 177.584 -0.023 0.000 1.067 143 A CA 0.887 52.884 52.037 -0.067 0.000 0.757 143 A CB -0.240 18.722 19.000 -0.064 0.000 0.996 143 A HN 1.175 nan 8.150 nan 0.000 0.504 144 A N 1.797 124.610 122.820 -0.011 0.000 2.899 144 A HA -0.125 4.195 4.320 -0.000 0.000 0.257 144 A C 2.005 179.606 177.584 0.029 0.000 1.335 144 A CA 1.910 53.952 52.037 0.008 0.000 0.924 144 A CB -1.943 17.059 19.000 0.003 0.000 1.105 144 A HN 2.366 nan 8.150 nan 0.000 0.765 145 G N -0.549 108.273 108.800 0.035 0.000 2.433 145 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 145 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 145 G C 1.733 176.673 174.900 0.068 0.000 1.186 145 G CA 1.632 46.767 45.100 0.058 0.000 0.779 145 G HN 1.604 nan 8.290 nan 0.000 0.543 146 G N 0.095 108.932 108.800 0.062 0.000 2.418 146 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 146 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 146 G C 1.862 176.805 174.900 0.073 0.000 1.158 146 G CA 1.780 46.922 45.100 0.069 0.000 0.771 146 G HN 0.385 nan 8.290 nan 0.000 0.545 147 T N 0.284 114.869 114.554 0.052 0.000 2.720 147 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 147 T C 2.262 176.991 174.700 0.049 0.000 1.037 147 T CA 1.618 63.743 62.100 0.041 0.000 1.144 147 T CB -0.212 68.667 68.868 0.018 0.000 0.864 147 T HN 0.436 nan 8.240 nan 0.000 0.444 148 Q N 0.065 119.903 119.800 0.064 0.000 2.050 148 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 148 Q C 2.326 178.441 176.000 0.192 0.000 0.980 148 Q CA 1.280 57.136 55.803 0.088 0.000 0.840 148 Q CB -0.252 28.553 28.738 0.112 0.000 0.898 148 Q HN 0.384 nan 8.270 nan 0.000 0.424 149 L N 0.332 121.681 121.223 0.209 0.000 2.093 149 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 149 L C 2.386 179.435 176.870 0.298 0.000 1.085 149 L CA 2.105 57.108 54.840 0.272 0.000 0.755 149 L CB -0.747 41.406 42.059 0.157 0.000 0.904 149 L HN 0.192 nan 8.230 nan 0.000 0.435 150 S N -1.023 114.790 115.700 0.189 0.000 2.382 150 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 150 S C 1.910 176.583 174.600 0.123 0.000 1.027 150 S CA 1.202 59.492 58.200 0.150 0.000 0.991 150 S CB -0.297 62.956 63.200 0.090 0.000 0.823 150 S HN 0.538 nan 8.310 nan 0.000 0.469 151 E N 0.089 120.328 120.200 0.064 0.000 2.106 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 151 E C 1.677 178.262 176.600 -0.025 0.000 0.984 151 E CA 0.907 57.285 56.400 -0.036 0.000 0.806 151 E CB -0.423 29.184 29.700 -0.155 0.000 0.750 151 E HN 0.742 nan 8.360 nan 0.000 0.458 152 W N 1.055 122.410 121.300 0.091 0.000 2.358 152 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 152 W C 2.511 179.129 176.519 0.165 0.000 1.208 152 W CA 1.232 58.651 57.345 0.125 0.000 1.274 152 W CB -0.617 28.928 29.460 0.141 0.000 1.138 152 W HN 0.175 nan 8.180 nan 0.000 0.515 153 G N 0.312 109.369 108.800 0.429 0.000 2.440 153 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 153 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 153 G C 1.433 176.409 174.900 0.126 0.000 1.154 153 G CA 1.108 46.352 45.100 0.241 0.000 0.767 153 G HN 0.192 nan 8.290 nan 0.000 0.552 154 K N -0.119 120.345 120.400 0.106 0.000 2.026 154 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 154 K C 2.579 179.214 176.600 0.059 0.000 1.048 154 K CA 1.142 57.463 56.287 0.057 0.000 0.929 154 K CB -0.171 32.346 32.500 0.028 0.000 0.713 154 K HN 0.236 nan 8.250 nan 0.000 0.439 155 R N 1.180 121.723 120.500 0.073 0.000 2.096 155 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 155 R C 1.753 178.124 176.300 0.119 0.000 1.127 155 R CA 1.214 57.359 56.100 0.075 0.000 0.968 155 R CB -0.061 30.272 30.300 0.056 0.000 0.861 155 R HN 0.140 nan 8.270 nan 0.000 0.440 156 L N 0.435 121.756 121.223 0.163 0.000 2.592 156 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 156 L C 0.143 177.053 176.870 0.067 0.000 1.127 156 L CA -0.029 54.894 54.840 0.139 0.000 0.884 156 L CB 0.382 42.556 42.059 0.192 0.000 1.065 156 L HN 0.103 nan 8.230 nan 0.000 0.457 157 S N 0.843 116.572 115.700 0.049 0.000 3.706 157 S HA -0.159 4.311 4.470 -0.000 0.000 0.363 157 S C 0.006 174.601 174.600 -0.008 0.000 0.999 157 S CA 0.486 58.700 58.200 0.023 0.000 1.143 157 S CB -1.802 61.414 63.200 0.027 0.000 0.902 157 S HN 0.331 nan 8.310 nan 0.000 0.476 158 I N 2.013 122.545 120.570 -0.064 0.000 2.436 158 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 158 I C -2.166 173.831 176.117 -0.201 0.000 1.010 158 I CA -2.487 58.692 61.300 -0.202 0.000 1.098 158 I CB 1.991 39.673 38.000 -0.530 0.000 1.266 158 I HN -0.075 nan 8.210 nan 0.000 0.434 159 P HA 0.146 nan 4.420 nan 0.000 0.271 159 P C -0.863 176.362 177.300 -0.125 0.000 1.218 159 P CA -0.154 62.878 63.100 -0.114 0.000 0.780 159 P CB 1.079 32.701 31.700 -0.129 0.000 0.901 160 V N 4.263 124.166 119.914 -0.019 0.000 2.483 160 V HA 0.243 4.363 4.120 -0.000 0.000 0.297 160 V C 0.311 176.430 176.094 0.043 0.000 1.027 160 V CA -0.755 61.591 62.300 0.077 0.000 0.855 160 V CB 1.656 33.577 31.823 0.163 0.000 0.995 160 V HN 0.388 nan 8.190 nan 0.000 0.424 161 I N 4.853 125.447 120.570 0.039 0.000 2.396 161 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 161 I C 0.296 176.444 176.117 0.051 0.000 1.056 161 I CA 0.329 61.643 61.300 0.023 0.000 1.365 161 I CB 0.668 38.670 38.000 0.004 0.000 1.407 161 I HN 0.734 nan 8.210 nan 0.000 0.509 162 Q N 3.667 123.494 119.800 0.044 0.000 2.433 162 Q HA 0.784 5.124 4.340 -0.000 0.000 0.279 162 Q C -0.155 175.870 176.000 0.042 0.000 1.105 162 Q CA -0.873 54.961 55.803 0.051 0.000 0.815 162 Q CB 3.068 31.836 28.738 0.051 0.000 1.403 162 Q HN 0.805 nan 8.270 nan 0.000 0.435 163 G N 0.628 109.455 108.800 0.044 0.000 2.733 163 G HA2 0.688 4.648 3.960 -0.000 0.000 0.288 163 G HA3 0.688 4.648 3.960 -0.000 0.000 0.288 163 G C -2.769 172.153 174.900 0.036 0.000 1.373 163 G CA -1.184 43.939 45.100 0.038 0.000 0.895 163 G HN 0.331 nan 8.290 nan 0.000 0.479 164 P HA 0.160 nan 4.420 nan 0.000 0.269 164 P C 0.072 177.391 177.300 0.032 0.000 1.215 164 P CA -0.340 62.776 63.100 0.027 0.000 0.780 164 P CB 0.641 32.355 31.700 0.023 0.000 0.898 165 E N 0.818 121.033 120.200 0.025 0.000 2.481 165 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 165 E C 1.084 177.707 176.600 0.037 0.000 0.992 165 E CA 1.072 57.488 56.400 0.026 0.000 0.938 165 E CB -0.331 29.371 29.700 0.003 0.000 0.933 165 E HN 0.767 nan 8.360 nan 0.000 0.453 166 G N 3.163 112.000 108.800 0.062 0.000 2.234 166 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 166 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 166 G C 0.529 175.469 174.900 0.068 0.000 0.987 166 G CA 0.572 45.718 45.100 0.078 0.000 0.625 166 G HN 0.720 nan 8.290 nan 0.000 0.532 167 T N 0.858 115.446 114.554 0.056 0.000 2.937 167 T HA 0.344 4.694 4.350 -0.000 0.000 0.316 167 T C 0.399 175.130 174.700 0.052 0.000 1.079 167 T CA 0.732 62.860 62.100 0.047 0.000 1.131 167 T CB 0.564 69.457 68.868 0.042 0.000 1.000 167 T HN 0.401 nan 8.240 nan 0.000 0.549 168 D N 5.180 125.603 120.400 0.039 0.000 2.412 168 D HA 0.132 4.772 4.640 -0.000 0.000 0.257 168 D C -1.089 175.235 176.300 0.039 0.000 1.217 168 D CA -1.912 52.108 54.000 0.033 0.000 0.897 168 D CB 1.190 42.000 40.800 0.016 0.000 1.132 168 D HN 0.279 nan 8.370 nan 0.000 0.493 169 P HA -0.142 nan 4.420 nan 0.000 0.218 169 P C 0.968 178.295 177.300 0.046 0.000 1.149 169 P CA 1.010 64.139 63.100 0.048 0.000 0.817 169 P CB 0.109 31.838 31.700 0.048 0.000 0.785 170 A N 0.802 123.643 122.820 0.035 0.000 1.877 170 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 170 A C 2.504 180.123 177.584 0.057 0.000 1.186 170 A CA 2.150 54.210 52.037 0.038 0.000 0.620 170 A CB -1.541 17.468 19.000 0.016 0.000 0.822 170 A HN 0.219 nan 8.150 nan 0.000 0.443 171 A N -0.686 122.155 122.820 0.034 0.000 1.933 171 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 171 A C 2.129 179.774 177.584 0.102 0.000 1.175 171 A CA 1.743 53.804 52.037 0.041 0.000 0.628 171 A CB -0.587 18.417 19.000 0.007 0.000 0.814 171 A HN 0.588 nan 8.150 nan 0.000 0.444 172 L N -0.356 120.913 121.223 0.077 0.000 2.046 172 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 172 L C 2.725 179.643 176.870 0.081 0.000 1.077 172 L CA 2.100 56.985 54.840 0.075 0.000 0.747 172 L CB -0.730 41.365 42.059 0.060 0.000 0.896 172 L HN 0.346 nan 8.230 nan 0.000 0.432 173 A N -1.559 121.310 122.820 0.082 0.000 1.898 173 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 173 A C 2.305 179.934 177.584 0.075 0.000 1.181 173 A CA 1.700 53.775 52.037 0.063 0.000 0.620 173 A CB -1.206 17.826 19.000 0.053 0.000 0.819 173 A HN 0.610 nan 8.150 nan 0.000 0.442 174 Y N 1.245 121.539 120.300 -0.010 0.000 2.114 174 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 174 Y C 1.892 177.784 175.900 -0.014 0.000 1.165 174 Y CA 2.289 60.381 58.100 -0.013 0.000 1.148 174 Y CB -0.188 38.267 38.460 -0.009 0.000 0.972 174 Y HN 0.360 nan 8.280 nan 0.000 0.504 175 D N -0.002 120.487 120.400 0.148 0.000 2.117 175 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 175 D C 2.275 178.547 176.300 -0.047 0.000 0.987 175 D CA 1.494 55.524 54.000 0.050 0.000 0.829 175 D CB -0.623 40.229 40.800 0.087 0.000 0.961 175 D HN 0.496 nan 8.370 nan 0.000 0.460 176 A N 0.430 123.230 122.820 -0.032 0.000 1.930 176 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 176 A C 2.474 179.996 177.584 -0.103 0.000 1.175 176 A CA 1.009 53.010 52.037 -0.060 0.000 0.627 176 A CB -0.585 18.398 19.000 -0.028 0.000 0.815 176 A HN 0.148 nan 8.150 nan 0.000 0.443 177 V N 0.252 120.090 119.914 -0.126 0.000 2.427 177 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 177 V C 2.631 178.616 176.094 -0.182 0.000 1.051 177 V CA 1.936 64.144 62.300 -0.154 0.000 1.048 177 V CB -0.764 30.956 31.823 -0.172 0.000 0.666 177 V HN 0.592 nan 8.190 nan 0.000 0.456 178 Q N 0.000 119.652 119.800 -0.248 0.000 2.119 178 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 178 Q C 2.453 178.382 176.000 -0.118 0.000 0.972 178 Q CA 1.721 57.396 55.803 -0.214 0.000 0.847 178 Q CB -0.421 28.151 28.738 -0.276 0.000 0.903 178 Q HN 0.654 nan 8.270 nan 0.000 0.433 179 A N 1.541 124.298 122.820 -0.105 0.000 1.898 179 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 179 A C 2.122 179.662 177.584 -0.074 0.000 1.181 179 A CA 1.395 53.381 52.037 -0.084 0.000 0.620 179 A CB -0.629 18.307 19.000 -0.106 0.000 0.819 179 A HN 0.366 nan 8.150 nan 0.000 0.442 180 M N -0.473 119.069 119.600 -0.097 0.000 2.082 180 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 180 M C 1.989 178.305 176.300 0.027 0.000 1.069 180 M CA 2.275 57.554 55.300 -0.035 0.000 1.102 180 M CB -0.260 32.304 32.600 -0.060 0.000 1.336 180 M HN 0.392 nan 8.290 nan 0.000 0.404 181 K N -0.059 120.325 120.400 -0.027 0.000 2.001 181 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 181 K C 2.028 178.627 176.600 -0.001 0.000 1.048 181 K CA 1.488 57.761 56.287 -0.023 0.000 0.932 181 K CB -0.312 32.154 32.500 -0.058 0.000 0.715 181 K HN 0.454 nan 8.250 nan 0.000 0.437 182 A N 1.280 124.096 122.820 -0.006 0.000 1.930 182 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 182 A C 1.813 179.419 177.584 0.037 0.000 1.175 182 A CA 1.267 53.307 52.037 0.006 0.000 0.627 182 A CB -0.145 18.852 19.000 -0.005 0.000 0.815 182 A HN 0.090 nan 8.150 nan 0.000 0.443 183 R N -1.177 119.374 120.500 0.084 0.000 2.317 183 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 183 R C 1.138 177.534 176.300 0.160 0.000 0.914 183 R CA 0.493 56.688 56.100 0.159 0.000 1.060 183 R CB -0.886 29.576 30.300 0.270 0.000 1.015 183 R HN 0.838 nan 8.270 nan 0.000 0.498 184 G N 1.310 110.179 108.800 0.113 0.000 2.225 184 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 184 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 184 G C -0.338 174.562 174.900 -0.001 0.000 1.060 184 G CA -0.013 45.108 45.100 0.034 0.000 0.833 184 G HN 0.339 nan 8.290 nan 0.000 0.498 185 Y N 0.130 120.406 120.300 -0.040 0.000 2.336 185 Y HA 0.244 4.794 4.550 -0.000 0.000 0.331 185 Y C 1.698 177.566 175.900 -0.054 0.000 1.211 185 Y CA 0.010 58.086 58.100 -0.041 0.000 1.346 185 Y CB 0.743 39.178 38.460 -0.042 0.000 1.271 185 Y HN 0.144 nan 8.280 nan 0.000 0.538 186 D N 1.762 122.182 120.400 0.032 0.000 2.162 186 D HA 0.039 4.679 4.640 -0.000 0.000 0.203 186 D C -0.229 176.041 176.300 -0.051 0.000 0.967 186 D CA 1.333 55.324 54.000 -0.016 0.000 0.840 186 D CB 0.382 41.168 40.800 -0.024 0.000 0.972 186 D HN 0.308 nan 8.370 nan 0.000 0.482 187 L N 0.683 121.892 121.223 -0.024 0.000 2.464 187 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 187 L C -1.426 175.367 176.870 -0.128 0.000 0.965 187 L CA -0.911 53.819 54.840 -0.183 0.000 0.833 187 L CB 2.971 44.882 42.059 -0.248 0.000 1.296 187 L HN -0.160 nan 8.230 nan 0.000 0.405 188 L N 2.882 123.933 121.223 -0.285 0.000 2.349 188 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 188 L C -1.508 175.163 176.870 -0.331 0.000 0.996 188 L CA 0.134 54.877 54.840 -0.161 0.000 0.825 188 L CB 1.245 43.231 42.059 -0.120 0.000 1.243 188 L HN 0.233 nan 8.230 nan 0.000 0.412 189 F N 4.912 124.920 119.950 0.097 0.000 2.404 189 F HA 0.514 5.041 4.527 -0.000 0.000 0.354 189 F C 0.092 175.898 175.800 0.010 0.000 1.122 189 F CA -0.682 57.334 58.000 0.026 0.000 1.080 189 F CB 1.747 40.773 39.000 0.044 0.000 1.131 189 F HN 0.131 nan 8.300 nan 0.000 0.471 190 V N 3.283 123.252 119.914 0.093 0.000 2.318 190 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 190 V C -0.048 176.071 176.094 0.042 0.000 1.030 190 V CA -0.730 61.603 62.300 0.054 0.000 0.844 190 V CB 0.819 32.649 31.823 0.011 0.000 1.015 190 V HN 0.572 nan 8.190 nan 0.000 0.460 191 D N 3.853 124.270 120.400 0.027 0.000 2.399 191 D HA 0.368 5.008 4.640 -0.000 0.000 0.241 191 D C 0.333 176.651 176.300 0.030 0.000 1.133 191 D CA 0.328 54.330 54.000 0.003 0.000 0.890 191 D CB 1.423 42.211 40.800 -0.019 0.000 1.201 191 D HN 0.725 nan 8.370 nan 0.000 0.432 192 T N -0.773 113.800 114.554 0.032 0.000 2.906 192 T HA 0.742 5.092 4.350 -0.000 0.000 0.295 192 T C -0.210 174.528 174.700 0.063 0.000 1.061 192 T CA -0.984 61.148 62.100 0.052 0.000 1.000 192 T CB 1.386 70.291 68.868 0.062 0.000 1.103 192 T HN 0.407 nan 8.240 nan 0.000 0.486 193 A N 1.267 124.135 122.820 0.080 0.000 2.498 193 A HA 0.592 4.912 4.320 -0.000 0.000 0.239 193 A C 1.102 178.743 177.584 0.094 0.000 1.068 193 A CA -0.006 52.095 52.037 0.105 0.000 0.766 193 A CB -0.728 18.351 19.000 0.132 0.000 1.003 193 A HN 1.438 nan 8.150 nan 0.000 0.497 194 G N 1.093 109.956 108.800 0.105 0.000 2.414 194 G HA2 0.440 4.400 3.960 -0.000 0.000 0.236 194 G HA3 0.440 4.400 3.960 -0.000 0.000 0.236 194 G C 0.223 175.185 174.900 0.102 0.000 1.293 194 G CA -0.000 45.162 45.100 0.103 0.000 0.869 194 G HN 1.155 nan 8.290 nan 0.000 0.556 195 R N 1.609 122.190 120.500 0.136 0.000 2.668 195 R HA 0.457 4.797 4.340 -0.000 0.000 0.272 195 R C -1.385 174.989 176.300 0.124 0.000 1.019 195 R CA -1.086 55.067 56.100 0.089 0.000 0.894 195 R CB 1.139 31.471 30.300 0.054 0.000 1.228 195 R HN 0.359 nan 8.270 nan 0.000 0.460 196 L N 3.763 124.992 121.223 0.010 0.000 2.326 196 L HA 0.235 4.575 4.340 -0.000 0.000 0.278 196 L C 1.858 178.627 176.870 -0.169 0.000 1.092 196 L CA -0.749 54.041 54.840 -0.083 0.000 0.810 196 L CB 1.152 43.113 42.059 -0.162 0.000 1.153 196 L HN 0.833 nan 8.230 nan 0.000 0.439 197 H N 0.364 119.402 119.070 -0.053 0.000 2.545 197 H HA -0.082 4.474 4.556 -0.000 0.000 0.282 197 H C 1.295 176.530 175.328 -0.156 0.000 1.020 197 H CA 1.296 57.195 56.048 -0.249 0.000 1.243 197 H CB -0.403 29.237 29.762 -0.204 0.000 1.377 197 H HN 0.743 nan 8.280 nan 0.000 0.581 198 T N -1.279 113.096 114.554 -0.298 0.000 3.148 198 T HA 0.090 4.440 4.350 -0.000 0.000 0.253 198 T C 0.749 175.408 174.700 -0.068 0.000 1.134 198 T CA -0.123 61.908 62.100 -0.115 0.000 1.051 198 T CB -0.003 68.772 68.868 -0.156 0.000 0.959 198 T HN 0.178 nan 8.240 nan 0.000 0.525 199 K N 1.339 121.683 120.400 -0.093 0.000 2.300 199 K HA 0.298 4.618 4.320 -0.000 0.000 0.264 199 K C 0.568 177.148 176.600 -0.033 0.000 1.083 199 K CA -0.372 55.884 56.287 -0.052 0.000 0.958 199 K CB 0.576 33.032 32.500 -0.073 0.000 1.318 199 K HN 0.304 nan 8.250 nan 0.000 0.448 200 H N 3.272 122.296 119.070 -0.076 0.000 2.353 200 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 200 H C 1.929 177.214 175.328 -0.073 0.000 1.103 200 H CA 2.511 58.517 56.048 -0.072 0.000 1.293 200 H CB 0.390 30.120 29.762 -0.053 0.000 1.372 200 H HN 0.657 nan 8.280 nan 0.000 0.501 201 N N 0.640 119.408 118.700 0.113 0.000 2.166 201 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 201 N C 1.821 177.306 175.510 -0.041 0.000 1.019 201 N CA 1.555 54.637 53.050 0.052 0.000 0.856 201 N CB -0.420 38.080 38.487 0.022 0.000 0.993 201 N HN 0.446 nan 8.380 nan 0.000 0.426 202 L N -0.155 121.020 121.223 -0.080 0.000 2.156 202 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 202 L C 2.491 179.288 176.870 -0.122 0.000 1.095 202 L CA 0.566 55.339 54.840 -0.111 0.000 0.770 202 L CB -0.285 41.698 42.059 -0.126 0.000 0.914 202 L HN 0.080 nan 8.230 nan 0.000 0.439 203 M N -0.699 118.794 119.600 -0.178 0.000 2.229 203 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 203 M C 2.124 178.313 176.300 -0.185 0.000 1.063 203 M CA 1.356 56.519 55.300 -0.228 0.000 1.114 203 M CB -0.900 31.500 32.600 -0.333 0.000 1.387 203 M HN 0.173 nan 8.290 nan 0.000 0.420 204 E N 0.428 120.520 120.200 -0.179 0.000 2.072 204 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 204 E C 1.865 178.429 176.600 -0.061 0.000 0.985 204 E CA 1.121 57.456 56.400 -0.108 0.000 0.801 204 E CB -0.354 29.322 29.700 -0.041 0.000 0.750 204 E HN 0.658 nan 8.360 nan 0.000 0.452 205 E N 0.670 120.836 120.200 -0.056 0.000 2.118 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 205 E C 2.154 178.740 176.600 -0.023 0.000 0.992 205 E CA 0.761 57.138 56.400 -0.038 0.000 0.804 205 E CB -0.065 29.604 29.700 -0.051 0.000 0.741 205 E HN 0.070 nan 8.360 nan 0.000 0.458 206 L N 1.356 122.564 121.223 -0.025 0.000 2.046 206 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 206 L C 2.080 178.951 176.870 0.002 0.000 1.077 206 L CA 1.825 56.669 54.840 0.008 0.000 0.747 206 L CB -0.258 41.822 42.059 0.035 0.000 0.896 206 L HN 0.017 nan 8.230 nan 0.000 0.432 207 K N -0.647 119.738 120.400 -0.025 0.000 2.097 207 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 207 K C 2.075 178.669 176.600 -0.011 0.000 1.049 207 K CA 1.584 57.858 56.287 -0.023 0.000 0.933 207 K CB -0.167 32.307 32.500 -0.043 0.000 0.717 207 K HN 0.301 nan 8.250 nan 0.000 0.442 208 K N 0.577 120.970 120.400 -0.012 0.000 2.097 208 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 208 K C 2.049 178.653 176.600 0.007 0.000 1.049 208 K CA 1.070 57.354 56.287 -0.005 0.000 0.933 208 K CB -0.049 32.446 32.500 -0.009 0.000 0.717 208 K HN -0.059 nan 8.250 nan 0.000 0.442 209 V N 1.754 121.676 119.914 0.012 0.000 2.358 209 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 209 V C 2.333 178.441 176.094 0.024 0.000 1.047 209 V CA 1.625 63.939 62.300 0.024 0.000 1.035 209 V CB -0.368 31.471 31.823 0.027 0.000 0.658 209 V HN 0.314 nan 8.190 nan 0.000 0.452 210 K N 0.085 120.494 120.400 0.016 0.000 2.026 210 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 210 K C 2.416 179.023 176.600 0.012 0.000 1.048 210 K CA 1.569 57.861 56.287 0.009 0.000 0.929 210 K CB -0.115 32.389 32.500 0.006 0.000 0.713 210 K HN 0.350 nan 8.250 nan 0.000 0.439 211 R N -0.178 120.330 120.500 0.013 0.000 2.096 211 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 211 R C 2.339 178.663 176.300 0.041 0.000 1.127 211 R CA 1.176 57.287 56.100 0.017 0.000 0.968 211 R CB -0.269 30.035 30.300 0.007 0.000 0.861 211 R HN 0.235 nan 8.270 nan 0.000 0.440 212 A N 1.135 123.987 122.820 0.053 0.000 1.930 212 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 212 A C 2.114 179.797 177.584 0.165 0.000 1.175 212 A CA 1.083 53.188 52.037 0.113 0.000 0.627 212 A CB -0.397 18.660 19.000 0.096 0.000 0.815 212 A HN 0.169 nan 8.150 nan 0.000 0.443 213 I N -0.224 120.394 120.570 0.079 0.000 2.179 213 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 213 I C 2.915 179.043 176.117 0.019 0.000 1.088 213 I CA 1.190 62.507 61.300 0.029 0.000 1.357 213 I CB -0.280 37.714 38.000 -0.010 0.000 1.051 213 I HN 0.353 nan 8.210 nan 0.000 0.409 214 A N 0.204 123.039 122.820 0.025 0.000 2.015 214 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 214 A C 2.359 179.968 177.584 0.042 0.000 1.163 214 A CA 1.414 53.461 52.037 0.016 0.000 0.646 214 A CB -0.440 18.565 19.000 0.009 0.000 0.806 214 A HN 0.334 nan 8.150 nan 0.000 0.448 215 K N -0.234 120.223 120.400 0.095 0.000 2.097 215 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 215 K C 2.101 178.813 176.600 0.187 0.000 1.050 215 K CA 1.120 57.498 56.287 0.153 0.000 0.938 215 K CB -0.256 32.362 32.500 0.196 0.000 0.718 215 K HN 0.385 nan 8.250 nan 0.000 0.442 216 A N 0.378 123.266 122.820 0.114 0.000 1.929 216 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 216 A C 0.551 178.068 177.584 -0.112 0.000 1.176 216 A CA 1.274 53.204 52.037 -0.178 0.000 0.628 216 A CB 0.119 18.834 19.000 -0.473 0.000 0.816 216 A HN 0.378 nan 8.150 nan 0.000 0.444 217 D N -2.109 118.254 120.400 -0.061 0.000 2.375 217 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 217 D C -2.453 173.828 176.300 -0.031 0.000 1.361 217 D CA -1.516 52.452 54.000 -0.053 0.000 0.995 217 D CB 1.514 42.269 40.800 -0.075 0.000 1.312 217 D HN -0.054 nan 8.370 nan 0.000 0.576 218 P HA -0.101 nan 4.420 nan 0.000 0.223 218 P C 0.902 178.192 177.300 -0.017 0.000 1.144 218 P CA 0.680 63.774 63.100 -0.009 0.000 0.783 218 P CB 0.660 32.358 31.700 -0.003 0.000 0.771 219 E N -0.240 119.944 120.200 -0.026 0.000 2.274 219 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 219 E C 0.669 177.245 176.600 -0.039 0.000 0.996 219 E CA 0.807 57.189 56.400 -0.029 0.000 0.840 219 E CB 0.129 29.809 29.700 -0.033 0.000 0.772 219 E HN 0.447 nan 8.360 nan 0.000 0.491 220 E N 0.829 121.001 120.200 -0.046 0.000 2.222 220 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 220 E C -2.345 174.224 176.600 -0.052 0.000 0.963 220 E CA -2.337 54.025 56.400 -0.064 0.000 0.837 220 E CB 1.331 30.982 29.700 -0.082 0.000 1.183 220 E HN -0.065 nan 8.360 nan 0.000 0.403 221 P HA 0.243 nan 4.420 nan 0.000 0.285 221 P C 0.109 177.348 177.300 -0.102 0.000 1.259 221 P CA -0.389 62.647 63.100 -0.106 0.000 0.794 221 P CB 1.183 32.812 31.700 -0.119 0.000 0.940 222 K N 0.983 121.308 120.400 -0.124 0.000 2.418 222 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 222 K C 0.311 176.845 176.600 -0.109 0.000 1.035 222 K CA 0.748 56.980 56.287 -0.093 0.000 1.003 222 K CB 0.512 32.962 32.500 -0.083 0.000 0.793 222 K HN 0.540 nan 8.250 nan 0.000 0.494 223 E N 0.871 120.937 120.200 -0.222 0.000 2.234 223 E HA 0.275 4.625 4.350 -0.000 0.000 0.266 223 E C -1.039 175.360 176.600 -0.334 0.000 0.877 223 E CA -0.669 55.531 56.400 -0.334 0.000 0.758 223 E CB 2.704 31.938 29.700 -0.776 0.000 1.170 223 E HN -0.283 nan 8.360 nan 0.000 0.415 224 V N 3.150 122.983 119.914 -0.134 0.000 2.380 224 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 224 V C -1.086 175.131 176.094 0.205 0.000 1.015 224 V CA -0.846 61.446 62.300 -0.013 0.000 0.834 224 V CB 0.971 32.830 31.823 0.061 0.000 1.009 224 V HN 0.527 nan 8.190 nan 0.000 0.428 225 W N 5.125 126.439 121.300 0.023 0.000 2.417 225 W HA 0.610 5.270 4.660 0.000 0.000 0.315 225 W C -0.373 176.111 176.519 -0.059 0.000 1.045 225 W CA -1.687 55.658 57.345 0.001 0.000 1.221 225 W CB 1.686 31.174 29.460 0.047 0.000 1.309 225 W HN 0.417 nan 8.180 nan 0.000 0.453 226 L N 4.370 125.655 121.223 0.104 0.000 2.331 226 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 226 L C -0.506 176.306 176.870 -0.097 0.000 1.106 226 L CA -0.156 54.629 54.840 -0.092 0.000 0.824 226 L CB 0.861 42.841 42.059 -0.131 0.000 1.142 226 L HN 0.104 nan 8.230 nan 0.000 0.443 227 V N 6.896 126.724 119.914 -0.144 0.000 2.394 227 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 227 V C 0.088 176.104 176.094 -0.129 0.000 1.031 227 V CA -0.496 61.735 62.300 -0.115 0.000 0.881 227 V CB 1.253 33.020 31.823 -0.093 0.000 0.982 227 V HN 0.615 nan 8.190 nan 0.000 0.451 228 L N 3.718 124.880 121.223 -0.102 0.000 2.362 228 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 228 L C -0.371 176.473 176.870 -0.043 0.000 0.998 228 L CA -0.630 54.166 54.840 -0.073 0.000 0.820 228 L CB 2.129 44.141 42.059 -0.078 0.000 1.270 228 L HN 0.561 nan 8.230 nan 0.000 0.415 229 D N 1.987 122.376 120.400 -0.019 0.000 2.312 229 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 229 D C 0.789 177.097 176.300 0.014 0.000 1.150 229 D CA -0.018 53.982 54.000 -0.001 0.000 0.870 229 D CB 2.174 42.980 40.800 0.010 0.000 1.153 229 D HN 0.629 nan 8.370 nan 0.000 0.457 230 A N 3.641 126.477 122.820 0.026 0.000 2.024 230 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 230 A C 2.116 179.728 177.584 0.047 0.000 1.164 230 A CA 1.137 53.205 52.037 0.052 0.000 0.643 230 A CB -0.383 18.660 19.000 0.071 0.000 0.806 230 A HN 0.499 nan 8.150 nan 0.000 0.451 231 V N 0.468 120.403 119.914 0.035 0.000 3.141 231 V HA -0.050 4.070 4.120 -0.000 0.000 0.265 231 V C 0.908 177.021 176.094 0.032 0.000 1.126 231 V CA 1.396 63.715 62.300 0.032 0.000 1.141 231 V CB -0.910 30.930 31.823 0.027 0.000 0.743 231 V HN 0.536 nan 8.190 nan 0.000 0.492 232 T N 1.115 115.689 114.554 0.034 0.000 2.934 232 T HA 0.342 4.692 4.350 -0.000 0.000 0.306 232 T C 0.675 175.396 174.700 0.036 0.000 1.042 232 T CA 0.443 62.565 62.100 0.036 0.000 1.145 232 T CB 1.072 69.961 68.868 0.035 0.000 0.982 232 T HN 0.554 nan 8.240 nan 0.000 0.544 233 G N 1.331 110.152 108.800 0.036 0.000 2.666 233 G HA2 0.109 4.069 3.960 -0.000 0.000 0.207 233 G HA3 0.109 4.069 3.960 -0.000 0.000 0.207 233 G C 0.910 175.829 174.900 0.032 0.000 1.481 233 G CA -0.365 44.755 45.100 0.033 0.000 1.071 233 G HN 0.561 nan 8.290 nan 0.000 0.572 234 Q N 0.132 119.950 119.800 0.030 0.000 2.291 234 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 234 Q C 2.066 178.081 176.000 0.025 0.000 0.976 234 Q CA 0.513 56.331 55.803 0.025 0.000 0.875 234 Q CB -0.561 28.191 28.738 0.023 0.000 0.927 234 Q HN 0.655 nan 8.270 nan 0.000 0.450 235 N N 0.487 119.211 118.700 0.040 0.000 2.348 235 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 235 N C 1.707 177.235 175.510 0.029 0.000 1.019 235 N CA 0.949 54.031 53.050 0.054 0.000 0.880 235 N CB 0.011 38.561 38.487 0.104 0.000 0.965 235 N HN 0.312 nan 8.380 nan 0.000 0.437 236 G N 1.435 110.250 108.800 0.025 0.000 2.442 236 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 236 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 236 G C 1.476 176.365 174.900 -0.019 0.000 1.141 236 G CA 0.501 45.606 45.100 0.008 0.000 0.763 236 G HN 0.308 nan 8.290 nan 0.000 0.554 237 L N 0.567 121.778 121.223 -0.020 0.000 2.056 237 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 237 L C 2.547 179.386 176.870 -0.052 0.000 1.078 237 L CA 2.378 57.201 54.840 -0.029 0.000 0.749 237 L CB -0.544 41.505 42.059 -0.017 0.000 0.901 237 L HN 0.273 nan 8.230 nan 0.000 0.433 238 E N -0.535 119.616 120.200 -0.082 0.000 2.106 238 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 238 E C 2.164 178.557 176.600 -0.345 0.000 0.984 238 E CA 1.483 57.781 56.400 -0.171 0.000 0.806 238 E CB -0.161 29.449 29.700 -0.150 0.000 0.750 238 E HN 0.644 nan 8.360 nan 0.000 0.458 239 Q N -0.318 119.283 119.800 -0.331 0.000 2.061 239 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 239 Q C 2.238 178.317 176.000 0.131 0.000 0.984 239 Q CA 1.716 57.430 55.803 -0.149 0.000 0.846 239 Q CB -0.312 28.482 28.738 0.093 0.000 0.902 239 Q HN 0.392 nan 8.270 nan 0.000 0.421 240 A N 1.328 124.178 122.820 0.050 0.000 1.902 240 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 240 A C 1.933 179.581 177.584 0.107 0.000 1.181 240 A CA 1.571 53.651 52.037 0.070 0.000 0.623 240 A CB -0.341 18.650 19.000 -0.015 0.000 0.818 240 A HN 0.181 nan 8.150 nan 0.000 0.443 241 K N -0.414 120.013 120.400 0.045 0.000 2.057 241 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 241 K C 2.032 178.673 176.600 0.067 0.000 1.049 241 K CA 1.455 57.780 56.287 0.063 0.000 0.931 241 K CB -0.103 32.403 32.500 0.010 0.000 0.714 241 K HN 0.256 nan 8.250 nan 0.000 0.440 242 K N 0.103 120.501 120.400 -0.003 0.000 2.076 242 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 242 K C 2.089 178.637 176.600 -0.086 0.000 1.051 242 K CA 1.158 57.403 56.287 -0.070 0.000 0.949 242 K CB -0.254 32.161 32.500 -0.142 0.000 0.726 242 K HN 0.085 nan 8.250 nan 0.000 0.443 243 F N 0.622 120.586 119.950 0.024 0.000 2.134 243 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 243 F C 2.627 178.473 175.800 0.077 0.000 1.097 243 F CA 1.505 59.532 58.000 0.045 0.000 1.264 243 F CB -0.580 38.451 39.000 0.051 0.000 1.001 243 F HN 0.214 nan 8.300 nan 0.000 0.479 244 H N 0.240 119.400 119.070 0.151 0.000 2.321 244 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 244 H C 2.208 177.557 175.328 0.036 0.000 1.087 244 H CA 2.096 58.191 56.048 0.079 0.000 1.319 244 H CB -0.331 29.461 29.762 0.051 0.000 1.379 244 H HN 0.307 nan 8.280 nan 0.000 0.501 245 E N -0.480 119.692 120.200 -0.048 0.000 2.118 245 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 245 E C 2.126 178.658 176.600 -0.114 0.000 0.992 245 E CA 0.901 57.228 56.400 -0.122 0.000 0.804 245 E CB -0.131 29.526 29.700 -0.071 0.000 0.741 245 E HN 0.588 nan 8.360 nan 0.000 0.458 246 A N 0.242 123.011 122.820 -0.086 0.000 1.874 246 A HA -0.078 4.241 4.320 -0.000 0.000 0.214 246 A C 2.028 179.582 177.584 -0.050 0.000 1.189 246 A CA 1.676 53.657 52.037 -0.093 0.000 0.615 246 A CB 0.066 18.987 19.000 -0.132 0.000 0.830 246 A HN 0.272 nan 8.150 nan 0.000 0.443 247 V N -5.086 114.830 119.914 0.002 0.000 3.382 247 V HA 0.570 4.690 4.120 -0.000 0.000 0.296 247 V C 0.841 176.958 176.094 0.039 0.000 1.529 247 V CA 0.098 62.414 62.300 0.027 0.000 1.048 247 V CB -0.741 31.125 31.823 0.072 0.000 0.878 247 V HN 1.672 nan 8.190 nan 0.000 0.442 248 G N 2.181 110.995 108.800 0.024 0.000 2.684 248 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.229 248 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.229 248 G C -0.483 174.570 174.900 0.255 0.000 0.927 248 G CA 0.152 45.296 45.100 0.073 0.000 1.147 248 G HN 0.630 nan 8.290 nan 0.000 0.402 249 L N 1.435 122.944 121.223 0.476 0.000 2.426 249 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 249 L C 1.834 178.821 176.870 0.195 0.000 1.169 249 L CA 0.303 55.301 54.840 0.264 0.000 0.836 249 L CB 0.924 43.075 42.059 0.153 0.000 1.112 249 L HN 0.750 nan 8.230 nan 0.000 0.465 250 T N -2.346 112.333 114.554 0.208 0.000 3.040 250 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 250 T C 0.416 175.249 174.700 0.222 0.000 1.005 250 T CA 0.133 62.352 62.100 0.198 0.000 0.906 250 T CB 0.541 69.537 68.868 0.214 0.000 1.082 250 T HN 0.782 nan 8.240 nan 0.000 0.531 251 G N 0.145 109.080 108.800 0.226 0.000 2.547 251 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 251 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 251 G C -2.125 172.694 174.900 -0.134 0.000 1.471 251 G CA -0.567 44.500 45.100 -0.054 0.000 0.798 251 G HN 0.260 nan 8.290 nan 0.000 0.504 252 V N 0.829 120.556 119.914 -0.312 0.000 2.735 252 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 252 V C -0.364 175.519 176.094 -0.352 0.000 1.061 252 V CA -0.666 61.470 62.300 -0.274 0.000 0.913 252 V CB 1.864 33.524 31.823 -0.271 0.000 1.005 252 V HN 0.673 nan 8.190 nan 0.000 0.428 253 I N 3.831 124.257 120.570 -0.241 0.000 2.406 253 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 253 I C -0.578 175.449 176.117 -0.149 0.000 0.999 253 I CA -0.848 60.337 61.300 -0.192 0.000 1.124 253 I CB 2.040 39.967 38.000 -0.123 0.000 1.289 253 I HN 0.374 nan 8.210 nan 0.000 0.441 254 V N 6.985 126.817 119.914 -0.138 0.000 2.370 254 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 254 V C 0.342 176.417 176.094 -0.031 0.000 1.029 254 V CA -0.015 62.235 62.300 -0.083 0.000 0.870 254 V CB 1.724 33.499 31.823 -0.080 0.000 0.984 254 V HN 0.901 nan 8.190 nan 0.000 0.451 255 T N 2.946 117.483 114.554 -0.028 0.000 2.936 255 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 255 T C 0.202 174.906 174.700 0.008 0.000 1.003 255 T CA -0.463 61.626 62.100 -0.020 0.000 1.005 255 T CB 1.229 70.075 68.868 -0.037 0.000 1.097 255 T HN 0.823 nan 8.240 nan 0.000 0.532 256 K N -0.560 119.846 120.400 0.009 0.000 3.230 256 K HA -0.136 4.184 4.320 -0.000 0.000 0.285 256 K C 0.441 177.062 176.600 0.035 0.000 1.196 256 K CA 0.305 56.604 56.287 0.020 0.000 0.838 256 K CB -1.745 30.765 32.500 0.018 0.000 1.262 256 K HN 0.409 nan 8.250 nan 0.000 0.492 257 L N 1.658 122.911 121.223 0.050 0.000 2.552 257 L HA -0.061 4.279 4.340 -0.000 0.000 0.227 257 L C 1.851 178.750 176.870 0.048 0.000 1.146 257 L CA 1.706 56.589 54.840 0.071 0.000 0.858 257 L CB -0.102 42.030 42.059 0.122 0.000 0.969 257 L HN 0.282 nan 8.230 nan 0.000 0.451 258 D N -1.646 118.775 120.400 0.035 0.000 2.350 258 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 258 D C 1.190 177.503 176.300 0.021 0.000 0.968 258 D CA 0.657 54.673 54.000 0.026 0.000 0.894 258 D CB -0.379 40.434 40.800 0.023 0.000 0.909 258 D HN 0.278 nan 8.370 nan 0.000 0.520 259 G N 0.525 109.339 108.800 0.023 0.000 2.588 259 G HA2 0.237 4.197 3.960 -0.000 0.000 0.278 259 G HA3 0.237 4.197 3.960 -0.000 0.000 0.278 259 G C 1.163 176.071 174.900 0.014 0.000 1.307 259 G CA 0.488 45.599 45.100 0.018 0.000 1.016 259 G HN 0.189 nan 8.290 nan 0.000 0.503 260 T N -2.438 112.121 114.554 0.010 0.000 3.043 260 T HA 0.346 4.696 4.350 -0.000 0.000 0.263 260 T C 1.302 176.002 174.700 0.000 0.000 1.094 260 T CA 0.728 62.829 62.100 0.002 0.000 1.127 260 T CB -0.154 68.715 68.868 0.002 0.000 0.905 260 T HN 0.840 nan 8.240 nan 0.000 0.490 261 A N 1.788 124.614 122.820 0.010 0.000 2.498 261 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 261 A C 1.297 178.888 177.584 0.012 0.000 1.068 261 A CA -0.503 51.543 52.037 0.014 0.000 0.766 261 A CB 0.409 19.425 19.000 0.028 0.000 1.003 261 A HN 0.183 nan 8.150 nan 0.000 0.497 262 K N 1.432 121.830 120.400 -0.003 0.000 2.361 262 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 262 K C 1.223 177.849 176.600 0.043 0.000 1.039 262 K CA 0.882 57.135 56.287 -0.056 0.000 1.001 262 K CB -0.105 32.329 32.500 -0.111 0.000 0.795 262 K HN 1.647 nan 8.250 nan 0.000 0.495 263 G N 1.173 110.054 108.800 0.135 0.000 2.176 263 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 263 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 263 G C 0.948 176.037 174.900 0.316 0.000 1.024 263 G CA 0.425 45.671 45.100 0.243 0.000 0.755 263 G HN 0.411 nan 8.290 nan 0.000 0.507 264 G N -0.818 108.099 108.800 0.196 0.000 2.470 264 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 264 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 264 G C 1.677 176.658 174.900 0.135 0.000 1.121 264 G CA 1.558 46.770 45.100 0.186 0.000 0.766 264 G HN 1.162 nan 8.290 nan 0.000 0.553 265 V N 0.650 120.617 119.914 0.089 0.000 2.867 265 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 265 V C 2.713 178.816 176.094 0.015 0.000 1.099 265 V CA 1.044 63.370 62.300 0.043 0.000 1.122 265 V CB -0.239 31.601 31.823 0.027 0.000 0.708 265 V HN 0.449 nan 8.190 nan 0.000 0.490 266 L N -0.737 120.495 121.223 0.014 0.000 2.079 266 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 266 L C 2.293 179.128 176.870 -0.059 0.000 1.081 266 L CA 1.938 56.729 54.840 -0.082 0.000 0.752 266 L CB -0.486 41.450 42.059 -0.205 0.000 0.896 266 L HN 0.318 nan 8.230 nan 0.000 0.433 267 I N 0.009 120.597 120.570 0.031 0.000 2.099 267 I HA -0.216 3.954 4.170 -0.000 0.000 0.239 267 I C -0.243 175.877 176.117 0.004 0.000 1.066 267 I CA 1.516 62.838 61.300 0.037 0.000 1.324 267 I CB -1.590 36.466 38.000 0.093 0.000 1.037 267 I HN 0.225 nan 8.210 nan 0.000 0.401 268 P HA -0.144 nan 4.420 nan 0.000 0.218 268 P C 1.867 179.150 177.300 -0.027 0.000 1.149 268 P CA 1.641 64.739 63.100 -0.004 0.000 0.817 268 P CB -0.087 31.615 31.700 0.004 0.000 0.785 269 I N -0.696 119.847 120.570 -0.045 0.000 2.142 269 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 269 I C 2.453 178.513 176.117 -0.095 0.000 1.078 269 I CA 1.332 62.588 61.300 -0.073 0.000 1.343 269 I CB -0.728 37.215 38.000 -0.096 0.000 1.046 269 I HN -0.198 nan 8.210 nan 0.000 0.405 270 V N 0.779 120.630 119.914 -0.106 0.000 2.358 270 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 270 V C 2.589 178.641 176.094 -0.071 0.000 1.047 270 V CA 1.911 64.144 62.300 -0.112 0.000 1.035 270 V CB -0.832 30.914 31.823 -0.128 0.000 0.658 270 V HN 0.424 nan 8.190 nan 0.000 0.452 271 R N -0.064 120.409 120.500 -0.044 0.000 2.081 271 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 271 R C 2.233 178.518 176.300 -0.025 0.000 1.131 271 R CA 2.194 58.279 56.100 -0.024 0.000 0.960 271 R CB -0.366 29.929 30.300 -0.009 0.000 0.856 271 R HN 0.531 nan 8.270 nan 0.000 0.436 272 T N 0.714 115.250 114.554 -0.030 0.000 2.852 272 T HA 0.054 4.404 4.350 -0.000 0.000 0.256 272 T C 1.627 176.309 174.700 -0.029 0.000 1.038 272 T CA 1.000 63.088 62.100 -0.020 0.000 1.141 272 T CB 0.092 68.950 68.868 -0.016 0.000 0.869 272 T HN 0.176 nan 8.240 nan 0.000 0.439 273 L N -0.076 121.106 121.223 -0.069 0.000 2.556 273 L HA 0.280 4.620 4.340 -0.000 0.000 0.226 273 L C 0.469 177.255 176.870 -0.140 0.000 1.089 273 L CA 0.038 54.803 54.840 -0.124 0.000 0.864 273 L CB -0.016 41.902 42.059 -0.235 0.000 1.067 273 L HN 0.102 nan 8.230 nan 0.000 0.477 274 K N 0.221 120.558 120.400 -0.104 0.000 3.129 274 K HA -0.133 4.187 4.320 -0.000 0.000 0.273 274 K C -0.439 176.094 176.600 -0.111 0.000 1.123 274 K CA 0.224 56.461 56.287 -0.084 0.000 0.800 274 K CB -2.341 30.134 32.500 -0.043 0.000 1.238 274 K HN 0.142 nan 8.250 nan 0.000 0.492 275 V N 2.315 122.133 119.914 -0.161 0.000 2.407 275 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 275 V C -1.437 174.552 176.094 -0.175 0.000 1.037 275 V CA -1.460 60.739 62.300 -0.168 0.000 0.900 275 V CB 1.395 33.086 31.823 -0.220 0.000 0.983 275 V HN 0.060 nan 8.190 nan 0.000 0.459 276 P HA 0.285 nan 4.420 nan 0.000 0.275 276 P C -0.870 176.226 177.300 -0.341 0.000 1.228 276 P CA -0.376 62.598 63.100 -0.210 0.000 0.786 276 P CB 0.938 32.553 31.700 -0.142 0.000 0.927 277 I N 3.374 123.638 120.570 -0.510 0.000 2.371 277 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 277 I C 1.538 177.296 176.117 -0.597 0.000 1.028 277 I CA -0.103 60.741 61.300 -0.761 0.000 1.345 277 I CB 0.447 37.496 38.000 -1.585 0.000 1.407 277 I HN 0.339 nan 8.210 nan 0.000 0.501 278 K N 4.602 124.653 120.400 -0.581 0.000 2.190 278 K HA 0.272 4.592 4.320 -0.000 0.000 0.202 278 K C -0.068 176.054 176.600 -0.797 0.000 1.045 278 K CA 0.993 56.865 56.287 -0.691 0.000 0.976 278 K CB 0.335 32.257 32.500 -0.963 0.000 0.849 278 K HN 0.369 nan 8.250 nan 0.000 0.468 279 F N -0.222 119.506 119.950 -0.370 0.000 2.626 279 F HA 0.292 4.819 4.527 -0.000 0.000 0.311 279 F C -0.484 175.215 175.800 -0.168 0.000 1.088 279 F CA -1.494 56.353 58.000 -0.256 0.000 0.949 279 F CB 1.658 40.451 39.000 -0.345 0.000 1.322 279 F HN -0.291 nan 8.300 nan 0.000 0.461 280 V N -0.237 119.759 119.914 0.138 0.000 2.555 280 V HA 0.973 5.093 4.120 -0.000 0.000 0.302 280 V C -0.220 175.897 176.094 0.038 0.000 1.038 280 V CA -0.703 61.650 62.300 0.087 0.000 0.887 280 V CB 1.160 33.074 31.823 0.153 0.000 0.991 280 V HN 0.941 nan 8.190 nan 0.000 0.434 281 G N 1.983 110.784 108.800 0.001 0.000 2.356 281 G HA2 0.551 4.511 3.960 -0.000 0.000 0.298 281 G HA3 0.551 4.511 3.960 -0.000 0.000 0.298 281 G C 0.090 174.992 174.900 0.004 0.000 1.145 281 G CA 0.053 45.137 45.100 -0.027 0.000 0.850 281 G HN 1.995 nan 8.290 nan 0.000 0.487 282 V N 0.129 120.043 119.914 -0.001 0.000 2.967 282 V HA 0.775 4.895 4.120 -0.000 0.000 0.364 282 V C 0.514 176.615 176.094 0.012 0.000 1.373 282 V CA 0.295 62.604 62.300 0.016 0.000 1.193 282 V CB -0.221 31.617 31.823 0.025 0.000 1.236 282 V HN 1.597 nan 8.190 nan 0.000 0.582 283 G N 0.462 109.264 108.800 0.005 0.000 2.345 283 G HA2 0.292 4.252 3.960 -0.000 0.000 0.285 283 G HA3 0.292 4.252 3.960 -0.000 0.000 0.285 283 G C -0.607 174.304 174.900 0.018 0.000 1.297 283 G CA 0.059 45.169 45.100 0.017 0.000 0.875 283 G HN 0.113 nan 8.290 nan 0.000 0.506 284 E N -0.661 119.570 120.200 0.051 0.000 2.526 284 E HA 0.293 4.643 4.350 -0.000 0.000 0.208 284 E C 1.109 177.813 176.600 0.173 0.000 0.997 284 E CA 0.205 56.663 56.400 0.097 0.000 0.961 284 E CB 1.285 31.050 29.700 0.108 0.000 1.030 284 E HN 0.628 nan 8.360 nan 0.000 0.483 285 G N 1.896 110.770 108.800 0.124 0.000 2.477 285 G HA2 0.189 4.149 3.960 -0.000 0.000 0.304 285 G HA3 0.189 4.149 3.960 -0.000 0.000 0.304 285 G C -1.761 173.187 174.900 0.079 0.000 1.175 285 G CA -1.184 44.021 45.100 0.174 0.000 0.907 285 G HN -0.177 nan 8.290 nan 0.000 0.509 286 P HA -0.040 nan 4.420 nan 0.000 0.222 286 P C 0.400 177.684 177.300 -0.027 0.000 1.147 286 P CA 0.925 64.016 63.100 -0.016 0.000 0.790 286 P CB 0.432 32.217 31.700 0.142 0.000 0.780 287 D N -0.453 119.956 120.400 0.016 0.000 2.339 287 D HA -0.005 4.635 4.640 -0.000 0.000 0.217 287 D C 0.129 176.429 176.300 0.001 0.000 1.050 287 D CA 0.474 54.483 54.000 0.016 0.000 0.856 287 D CB -0.218 40.602 40.800 0.034 0.000 0.922 287 D HN 0.127 nan 8.370 nan 0.000 0.518 288 D N 1.147 121.534 120.400 -0.022 0.000 2.994 288 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 288 D C -0.226 176.045 176.300 -0.049 0.000 1.195 288 D CA -0.047 53.942 54.000 -0.019 0.000 0.957 288 D CB 0.154 40.949 40.800 -0.008 0.000 1.105 288 D HN 0.089 nan 8.370 nan 0.000 0.477 289 L N 0.626 121.819 121.223 -0.050 0.000 2.455 289 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 289 L C -1.322 175.549 176.870 0.001 0.000 0.968 289 L CA -0.407 54.384 54.840 -0.082 0.000 0.827 289 L CB 2.176 44.088 42.059 -0.245 0.000 1.317 289 L HN -0.127 nan 8.230 nan 0.000 0.407 290 Q N 5.064 124.901 119.800 0.062 0.000 2.372 290 Q HA 0.542 4.882 4.340 -0.000 0.000 0.273 290 Q C -2.527 173.558 176.000 0.142 0.000 1.078 290 Q CA -2.042 53.821 55.803 0.101 0.000 0.806 290 Q CB 2.142 30.917 28.738 0.061 0.000 1.332 290 Q HN 0.386 nan 8.270 nan 0.000 0.435 291 P HA -0.100 nan 4.420 nan 0.000 0.266 291 P C -0.883 176.357 177.300 -0.099 0.000 1.193 291 P CA -0.002 62.975 63.100 -0.204 0.000 0.770 291 P CB 0.316 31.932 31.700 -0.140 0.000 0.836 292 F N 2.989 122.750 119.950 -0.314 0.000 2.538 292 F HA 0.145 4.672 4.527 -0.000 0.000 0.371 292 F C 0.512 176.222 175.800 -0.150 0.000 1.087 292 F CA 0.194 58.061 58.000 -0.222 0.000 1.250 292 F CB 0.103 38.927 39.000 -0.293 0.000 1.110 292 F HN 0.168 nan 8.300 nan 0.000 0.570 293 D N 8.690 128.601 120.400 -0.815 0.000 2.420 293 D HA 0.313 4.953 4.640 -0.000 0.000 0.255 293 D C -2.041 173.778 176.300 -0.801 0.000 1.185 293 D CA -2.364 51.281 54.000 -0.592 0.000 0.904 293 D CB 1.560 42.187 40.800 -0.288 0.000 1.102 293 D HN 0.185 nan 8.370 nan 0.000 0.534 294 P HA -0.110 nan 4.420 nan 0.000 0.217 294 P C 1.008 178.213 177.300 -0.159 0.000 1.150 294 P CA 0.981 63.799 63.100 -0.469 0.000 0.832 294 P CB 0.645 32.261 31.700 -0.140 0.000 0.787 295 E N -0.091 120.020 120.200 -0.148 0.000 2.047 295 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 295 E C 2.178 178.733 176.600 -0.075 0.000 0.987 295 E CA 1.258 57.607 56.400 -0.084 0.000 0.799 295 E CB -0.521 29.129 29.700 -0.083 0.000 0.752 295 E HN 0.160 nan 8.360 nan 0.000 0.449 296 A N 0.948 123.708 122.820 -0.099 0.000 1.930 296 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 296 A C 1.943 179.503 177.584 -0.040 0.000 1.175 296 A CA 0.854 52.848 52.037 -0.072 0.000 0.627 296 A CB -0.649 18.306 19.000 -0.076 0.000 0.815 296 A HN 0.299 nan 8.150 nan 0.000 0.443 297 F N 0.712 120.548 119.950 -0.191 0.000 2.102 297 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 297 F C 2.230 178.015 175.800 -0.024 0.000 1.105 297 F CA 2.086 60.028 58.000 -0.096 0.000 1.239 297 F CB -0.298 38.645 39.000 -0.096 0.000 0.991 297 F HN 0.030 nan 8.300 nan 0.000 0.474 298 V N 0.130 120.063 119.914 0.033 0.000 2.427 298 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 298 V C 2.300 178.345 176.094 -0.081 0.000 1.051 298 V CA 2.044 64.330 62.300 -0.023 0.000 1.048 298 V CB -0.655 31.202 31.823 0.057 0.000 0.666 298 V HN 0.310 nan 8.190 nan 0.000 0.456 299 E N 0.932 121.089 120.200 -0.072 0.000 2.085 299 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 299 E C 2.140 178.694 176.600 -0.075 0.000 0.994 299 E CA 1.770 58.132 56.400 -0.064 0.000 0.801 299 E CB -0.472 29.192 29.700 -0.060 0.000 0.743 299 E HN 0.521 nan 8.360 nan 0.000 0.453 300 A N 0.306 123.050 122.820 -0.127 0.000 1.930 300 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 300 A C 2.290 179.765 177.584 -0.182 0.000 1.175 300 A CA 1.236 53.187 52.037 -0.143 0.000 0.627 300 A CB -0.726 18.176 19.000 -0.163 0.000 0.815 300 A HN 0.392 nan 8.150 nan 0.000 0.443 301 L N -0.676 120.379 121.223 -0.281 0.000 2.131 301 L HA -0.060 4.279 4.340 -0.000 0.000 0.210 301 L C 1.913 178.725 176.870 -0.097 0.000 1.092 301 L CA 1.238 55.923 54.840 -0.259 0.000 0.759 301 L CB -0.091 41.769 42.059 -0.332 0.000 0.903 301 L HN 0.395 nan 8.230 nan 0.000 0.435 302 L N -1.177 120.025 121.223 -0.035 0.000 2.592 302 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 302 L C 1.026 177.930 176.870 0.058 0.000 1.127 302 L CA -0.221 54.652 54.840 0.055 0.000 0.884 302 L CB -0.167 41.990 42.059 0.164 0.000 1.065 302 L HN 0.216 nan 8.230 nan 0.000 0.457 303 E N 0.000 120.208 120.200 0.014 0.000 2.725 303 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 303 E CA 0.000 56.410 56.400 0.016 0.000 0.976 303 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440