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 2a0l_1_A DATA FIRST_RESID 24 DATA SEQUENCE HPLVELGVSY AALLSVIVVV VEYTMQLSGE YLVRLYLVDL ILVIILWADY DATA SEQUENCE AYRAYKSGDP AGYVKKTLYE IPALVPAGLL ALIEGHLAGL GLFRLVRLLR DATA SEQUENCE FLRILLIISR GSKFLSAIAD AADKIRFYHL FGAVMLTVLY GAFAIYIVEY DATA SEQUENCE PDPNSSIKSV FDALWWAVVT ATTVGYGDVV PATPIGKVIG IAVMLTGISA DATA SEQUENCE LTLLIGTVSN MFQK 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 24 H HA 0.000 nan 4.556 nan 0.000 0.296 24 H C 0.000 175.330 175.328 0.003 0.000 0.993 24 H CA 0.000 56.049 56.048 0.002 0.000 1.023 24 H CB 0.000 29.763 29.762 0.002 0.000 1.292 25 P HA -0.046 nan 4.420 nan 0.000 0.218 25 P C 1.797 179.123 177.300 0.044 0.000 1.148 25 P CA 0.894 64.028 63.100 0.056 0.000 0.822 25 P CB 0.004 31.723 31.700 0.032 0.000 0.784 26 L N -1.199 120.044 121.223 0.032 0.000 2.129 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 26 L C 2.190 179.083 176.870 0.037 0.000 1.087 26 L CA 1.056 55.911 54.840 0.025 0.000 0.757 26 L CB -1.076 40.988 42.059 0.009 0.000 0.896 26 L HN -0.118 nan 8.230 nan 0.000 0.434 27 V N -0.010 119.936 119.914 0.053 0.000 2.568 27 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 27 V C 2.325 178.446 176.094 0.045 0.000 1.072 27 V CA 1.776 64.108 62.300 0.052 0.000 1.084 27 V CB -0.549 31.310 31.823 0.060 0.000 0.676 27 V HN 0.532 nan 8.190 nan 0.000 0.469 28 E N -0.110 120.115 120.200 0.041 0.000 2.028 28 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 28 E C 2.142 178.766 176.600 0.040 0.000 0.984 28 E CA 1.127 57.548 56.400 0.035 0.000 0.800 28 E CB -0.232 29.486 29.700 0.030 0.000 0.758 28 E HN 0.425 nan 8.360 nan 0.000 0.448 29 L N 1.027 122.274 121.223 0.039 0.000 2.056 29 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 29 L C 2.205 179.114 176.870 0.065 0.000 1.078 29 L CA 2.104 56.971 54.840 0.045 0.000 0.749 29 L CB -0.746 41.332 42.059 0.031 0.000 0.901 29 L HN 0.124 nan 8.230 nan 0.000 0.433 30 G N -1.460 107.373 108.800 0.056 0.000 2.422 30 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 30 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 30 G C 1.461 176.429 174.900 0.112 0.000 1.140 30 G CA 0.890 46.032 45.100 0.070 0.000 0.775 30 G HN 0.315 nan 8.290 nan 0.000 0.545 31 V N 1.819 121.783 119.914 0.082 0.000 2.719 31 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 31 V C 3.167 179.304 176.094 0.071 0.000 1.065 31 V CA 1.962 64.306 62.300 0.074 0.000 1.086 31 V CB 0.005 31.855 31.823 0.046 0.000 0.700 31 V HN 0.597 nan 8.190 nan 0.000 0.467 32 S N -0.174 115.569 115.700 0.073 0.000 2.399 32 S HA -0.298 4.172 4.470 -0.000 0.000 0.231 32 S C 1.997 176.631 174.600 0.057 0.000 1.022 32 S CA 1.733 59.965 58.200 0.052 0.000 0.983 32 S CB -0.763 62.469 63.200 0.053 0.000 0.803 32 S HN 0.650 nan 8.310 nan 0.000 0.480 33 Y N 2.685 122.988 120.300 0.005 0.000 2.200 33 Y HA 0.090 4.640 4.550 -0.000 0.000 0.290 33 Y C 2.618 178.522 175.900 0.006 0.000 1.137 33 Y CA 0.748 58.852 58.100 0.006 0.000 1.163 33 Y CB -0.958 37.506 38.460 0.007 0.000 0.988 33 Y HN 0.330 nan 8.280 nan 0.000 0.518 34 A N 0.770 123.632 122.820 0.069 0.000 1.958 34 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 34 A C 2.447 179.968 177.584 -0.104 0.000 1.178 34 A CA 2.226 54.266 52.037 0.005 0.000 0.642 34 A CB -1.577 17.456 19.000 0.055 0.000 0.816 34 A HN 0.643 nan 8.150 nan 0.000 0.453 35 A N -0.235 122.528 122.820 -0.096 0.000 1.865 35 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 35 A C 2.195 179.690 177.584 -0.148 0.000 1.191 35 A CA 1.641 53.621 52.037 -0.095 0.000 0.623 35 A CB -0.694 18.267 19.000 -0.065 0.000 0.826 35 A HN 0.505 nan 8.150 nan 0.000 0.444 36 L N -0.874 120.206 121.223 -0.238 0.000 2.017 36 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 36 L C 2.592 179.294 176.870 -0.280 0.000 1.073 36 L CA 1.442 56.124 54.840 -0.265 0.000 0.745 36 L CB -0.561 41.283 42.059 -0.358 0.000 0.894 36 L HN 0.492 nan 8.230 nan 0.000 0.432 37 L N -0.932 120.036 121.223 -0.424 0.000 2.353 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 37 L C 2.401 179.205 176.870 -0.111 0.000 1.133 37 L CA 0.887 55.571 54.840 -0.260 0.000 0.798 37 L CB 0.014 41.940 42.059 -0.222 0.000 0.922 37 L HN 0.237 nan 8.230 nan 0.000 0.445 38 S N -1.094 114.542 115.700 -0.107 0.000 2.388 38 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 38 S C 1.865 176.438 174.600 -0.044 0.000 1.034 38 S CA 1.004 59.170 58.200 -0.055 0.000 0.963 38 S CB -0.019 63.152 63.200 -0.048 0.000 0.827 38 S HN 0.292 nan 8.310 nan 0.000 0.481 39 V N 2.945 122.825 119.914 -0.057 0.000 2.282 39 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 39 V C 2.089 178.169 176.094 -0.024 0.000 1.057 39 V CA 1.718 63.992 62.300 -0.043 0.000 1.032 39 V CB -0.864 30.927 31.823 -0.052 0.000 0.645 39 V HN 0.463 nan 8.190 nan 0.000 0.447 40 I N 0.031 120.587 120.570 -0.023 0.000 2.236 40 I HA -0.269 3.901 4.170 -0.000 0.000 0.249 40 I C 2.350 178.476 176.117 0.015 0.000 1.102 40 I CA 1.455 62.757 61.300 0.003 0.000 1.365 40 I CB -0.659 37.343 38.000 0.003 0.000 1.051 40 I HN 0.189 nan 8.210 nan 0.000 0.420 41 V N 0.551 120.469 119.914 0.006 0.000 2.453 41 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 41 V C 2.310 178.419 176.094 0.025 0.000 1.068 41 V CA 1.721 64.029 62.300 0.015 0.000 1.070 41 V CB -0.672 31.155 31.823 0.007 0.000 0.664 41 V HN 0.305 nan 8.190 nan 0.000 0.461 42 V N -0.942 118.984 119.914 0.021 0.000 2.374 42 V HA -0.088 4.032 4.120 -0.000 0.000 0.241 42 V C 2.360 178.494 176.094 0.067 0.000 1.034 42 V CA 1.257 63.578 62.300 0.034 0.000 1.037 42 V CB -0.387 31.437 31.823 0.002 0.000 0.682 42 V HN 0.354 nan 8.190 nan 0.000 0.463 43 V N 0.502 120.443 119.914 0.046 0.000 2.439 43 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 43 V C 2.369 178.539 176.094 0.127 0.000 1.074 43 V CA 2.136 64.482 62.300 0.077 0.000 1.076 43 V CB -0.724 31.133 31.823 0.056 0.000 0.664 43 V HN 0.435 nan 8.190 nan 0.000 0.461 44 V N -0.549 119.420 119.914 0.092 0.000 2.599 44 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 44 V C 2.437 178.576 176.094 0.076 0.000 1.046 44 V CA 1.586 63.935 62.300 0.082 0.000 1.065 44 V CB -0.300 31.556 31.823 0.055 0.000 0.703 44 V HN 0.564 nan 8.190 nan 0.000 0.464 45 E N 0.245 120.491 120.200 0.075 0.000 2.077 45 E HA -0.268 4.081 4.350 -0.000 0.000 0.193 45 E C 2.048 178.695 176.600 0.078 0.000 0.989 45 E CA 1.699 58.136 56.400 0.061 0.000 0.800 45 E CB -0.491 29.243 29.700 0.057 0.000 0.746 45 E HN 0.639 nan 8.360 nan 0.000 0.452 46 Y N 0.751 121.038 120.300 -0.021 0.000 2.224 46 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 46 Y C 2.169 178.032 175.900 -0.061 0.000 1.146 46 Y CA 2.131 60.205 58.100 -0.044 0.000 1.182 46 Y CB -0.579 37.857 38.460 -0.040 0.000 0.983 46 Y HN 0.045 nan 8.280 nan 0.000 0.524 47 T N 1.336 115.912 114.554 0.037 0.000 2.822 47 T HA -0.248 4.102 4.350 -0.000 0.000 0.270 47 T C 1.965 176.615 174.700 -0.084 0.000 1.064 47 T CA 1.491 63.584 62.100 -0.012 0.000 1.131 47 T CB -0.299 68.627 68.868 0.096 0.000 0.858 47 T HN 0.392 nan 8.240 nan 0.000 0.483 48 M N 1.380 120.927 119.600 -0.088 0.000 2.098 48 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 48 M C 1.826 178.024 176.300 -0.170 0.000 1.072 48 M CA 1.647 56.892 55.300 -0.091 0.000 1.133 48 M CB -0.820 31.746 32.600 -0.056 0.000 1.344 48 M HN 0.183 nan 8.290 nan 0.000 0.414 49 Q N 0.343 119.996 119.800 -0.245 0.000 2.591 49 Q HA -0.042 4.298 4.340 -0.000 0.000 0.219 49 Q C 1.368 177.111 176.000 -0.429 0.000 0.981 49 Q CA 0.486 56.104 55.803 -0.308 0.000 0.945 49 Q CB -0.092 28.460 28.738 -0.310 0.000 0.985 49 Q HN 0.571 nan 8.270 nan 0.000 0.542 50 L N -2.052 118.905 121.223 -0.444 0.000 2.817 50 L HA 0.167 4.507 4.340 -0.000 0.000 0.248 50 L C 1.500 178.311 176.870 -0.098 0.000 1.133 50 L CA 0.111 54.650 54.840 -0.501 0.000 0.935 50 L CB 0.584 41.982 42.059 -1.102 0.000 1.266 50 L HN -0.056 nan 8.230 nan 0.000 0.535 51 S N -0.473 115.192 115.700 -0.059 0.000 2.666 51 S HA 0.191 4.661 4.470 -0.000 0.000 0.239 51 S C 1.401 175.944 174.600 -0.095 0.000 1.031 51 S CA 0.319 58.513 58.200 -0.009 0.000 1.015 51 S CB 0.486 63.695 63.200 0.015 0.000 0.981 51 S HN 0.355 nan 8.310 nan 0.000 0.547 52 G N 0.975 109.688 108.800 -0.145 0.000 3.371 52 G HA2 0.196 4.156 3.960 -0.000 0.000 0.248 52 G HA3 0.196 4.156 3.960 -0.000 0.000 0.248 52 G C -0.100 174.619 174.900 -0.303 0.000 1.161 52 G CA -0.141 44.856 45.100 -0.171 0.000 0.796 52 G HN 0.295 nan 8.290 nan 0.000 0.539 53 E N 1.380 121.387 120.200 -0.321 0.000 2.014 53 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 53 E C 0.582 176.937 176.600 -0.408 0.000 0.997 53 E CA -0.865 55.224 56.400 -0.518 0.000 0.804 53 E CB 0.528 30.025 29.700 -0.337 0.000 1.090 53 E HN 0.539 nan 8.360 nan 0.000 0.401 54 Y N 1.263 121.529 120.300 -0.056 0.000 2.538 54 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 54 Y C 1.234 177.076 175.900 -0.096 0.000 1.157 54 Y CA 0.464 58.539 58.100 -0.041 0.000 1.338 54 Y CB -1.037 37.408 38.460 -0.026 0.000 0.970 54 Y HN 0.292 nan 8.280 nan 0.000 0.564 55 L N -0.676 120.556 121.223 0.016 0.000 2.157 55 L HA -0.033 4.307 4.340 -0.000 0.000 0.201 55 L C 2.345 179.065 176.870 -0.249 0.000 1.221 55 L CA 0.390 55.113 54.840 -0.195 0.000 0.915 55 L CB -1.163 40.772 42.059 -0.207 0.000 1.013 55 L HN -0.066 nan 8.230 nan 0.000 0.522 56 V N 0.458 120.267 119.914 -0.175 0.000 2.353 56 V HA -0.394 3.726 4.120 -0.000 0.000 0.260 56 V C 2.708 178.801 176.094 -0.003 0.000 1.091 56 V CA 2.337 64.612 62.300 -0.040 0.000 1.088 56 V CB -0.982 30.832 31.823 -0.015 0.000 0.672 56 V HN 0.497 nan 8.190 nan 0.000 0.455 57 R N -0.393 120.081 120.500 -0.042 0.000 2.070 57 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 57 R C 2.204 178.526 176.300 0.036 0.000 1.138 57 R CA 1.765 57.840 56.100 -0.041 0.000 0.936 57 R CB -0.294 29.959 30.300 -0.079 0.000 0.839 57 R HN 0.491 nan 8.270 nan 0.000 0.429 58 L N 0.445 121.715 121.223 0.079 0.000 2.622 58 L HA -0.056 4.284 4.340 -0.000 0.000 0.233 58 L C 0.997 178.054 176.870 0.311 0.000 1.156 58 L CA 0.507 55.454 54.840 0.178 0.000 0.866 58 L CB 0.053 42.212 42.059 0.166 0.000 0.980 58 L HN 0.387 nan 8.230 nan 0.000 0.448 59 Y N -2.630 117.692 120.300 0.036 0.000 2.558 59 Y HA -0.090 4.460 4.550 0.000 0.000 0.273 59 Y C 2.024 177.928 175.900 0.007 0.000 1.100 59 Y CA -0.281 57.832 58.100 0.022 0.000 1.276 59 Y CB 0.650 39.122 38.460 0.020 0.000 1.196 59 Y HN 0.134 nan 8.280 nan 0.000 0.527 60 L N 0.388 121.701 121.223 0.150 0.000 2.156 60 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 60 L C 2.218 179.123 176.870 0.059 0.000 1.095 60 L CA 1.235 56.110 54.840 0.057 0.000 0.770 60 L CB -0.690 41.364 42.059 -0.008 0.000 0.914 60 L HN 0.122 nan 8.230 nan 0.000 0.439 61 V N -3.210 116.757 119.914 0.088 0.000 2.295 61 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 61 V C 2.192 178.298 176.094 0.019 0.000 1.049 61 V CA 2.085 64.440 62.300 0.092 0.000 1.024 61 V CB -1.142 30.762 31.823 0.136 0.000 0.648 61 V HN 0.470 nan 8.190 nan 0.000 0.447 62 D N -0.419 119.994 120.400 0.021 0.000 2.363 62 D HA 0.002 4.642 4.640 -0.000 0.000 0.226 62 D C 1.694 177.967 176.300 -0.045 0.000 1.020 62 D CA 0.750 54.725 54.000 -0.041 0.000 0.892 62 D CB 0.513 41.297 40.800 -0.025 0.000 0.900 62 D HN 0.593 nan 8.370 nan 0.000 0.531 63 L N -0.578 120.638 121.223 -0.011 0.000 2.515 63 L HA 0.221 4.561 4.340 -0.000 0.000 0.223 63 L C 1.935 178.831 176.870 0.042 0.000 1.079 63 L CA 0.154 54.999 54.840 0.009 0.000 0.857 63 L CB 0.242 42.299 42.059 -0.003 0.000 1.050 63 L HN -0.141 nan 8.230 nan 0.000 0.476 64 I N -0.427 120.165 120.570 0.037 0.000 2.480 64 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 64 I C 2.010 178.150 176.117 0.039 0.000 1.124 64 I CA 0.739 62.079 61.300 0.067 0.000 1.444 64 I CB 0.026 38.097 38.000 0.118 0.000 1.098 64 I HN 0.204 nan 8.210 nan 0.000 0.428 65 L N -0.064 121.125 121.223 -0.058 0.000 2.201 65 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 65 L C 2.520 179.343 176.870 -0.079 0.000 1.105 65 L CA 0.762 55.493 54.840 -0.182 0.000 0.775 65 L CB -0.492 41.308 42.059 -0.431 0.000 0.913 65 L HN 0.181 nan 8.230 nan 0.000 0.440 66 V N 0.020 119.933 119.914 -0.002 0.000 2.725 66 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 66 V C 2.196 178.437 176.094 0.245 0.000 1.058 66 V CA 0.981 63.317 62.300 0.060 0.000 1.080 66 V CB 0.142 32.002 31.823 0.062 0.000 0.713 66 V HN 0.271 nan 8.190 nan 0.000 0.465 67 I N 0.329 121.080 120.570 0.302 0.000 2.423 67 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 67 I C 2.231 178.508 176.117 0.267 0.000 1.151 67 I CA 1.192 62.709 61.300 0.363 0.000 1.421 67 I CB -0.327 37.767 38.000 0.157 0.000 1.079 67 I HN 0.284 nan 8.210 nan 0.000 0.431 68 I N 0.592 121.264 120.570 0.169 0.000 2.394 68 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 68 I C 2.370 178.572 176.117 0.141 0.000 1.136 68 I CA 1.627 63.001 61.300 0.123 0.000 1.425 68 I CB -0.873 37.186 38.000 0.098 0.000 1.079 68 I HN 0.271 nan 8.210 nan 0.000 0.425 69 L N -1.970 119.360 121.223 0.178 0.000 2.313 69 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 69 L C 2.235 179.211 176.870 0.176 0.000 1.119 69 L CA 0.683 55.677 54.840 0.257 0.000 0.809 69 L CB -0.649 41.508 42.059 0.163 0.000 0.933 69 L HN 0.228 nan 8.230 nan 0.000 0.449 70 W N 0.462 121.826 121.300 0.107 0.000 2.538 70 W HA -0.089 4.571 4.660 -0.000 0.000 0.254 70 W C 1.964 178.531 176.519 0.079 0.000 1.249 70 W CA 0.851 58.244 57.345 0.081 0.000 1.253 70 W CB 0.172 29.658 29.460 0.043 0.000 1.130 70 W HN 0.122 nan 8.180 nan 0.000 0.618 71 A N -2.165 120.800 122.820 0.241 0.000 2.600 71 A HA 0.071 4.391 4.320 -0.000 0.000 0.252 71 A C 1.362 178.958 177.584 0.020 0.000 1.200 71 A CA 0.058 52.161 52.037 0.110 0.000 0.981 71 A CB 0.016 18.985 19.000 -0.051 0.000 1.207 71 A HN -0.000 nan 8.150 nan 0.000 0.577 72 D N -0.798 119.595 120.400 -0.013 0.000 2.144 72 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 72 D C 1.039 177.089 176.300 -0.417 0.000 0.970 72 D CA 1.538 55.367 54.000 -0.285 0.000 0.853 72 D CB 0.092 40.614 40.800 -0.464 0.000 1.007 72 D HN 0.506 nan 8.370 nan 0.000 0.469 73 Y N -0.149 120.178 120.300 0.044 0.000 2.507 73 Y HA 0.419 4.969 4.550 -0.000 0.000 0.263 73 Y C 1.603 177.529 175.900 0.042 0.000 1.093 73 Y CA 0.077 58.195 58.100 0.031 0.000 1.285 73 Y CB 0.110 38.555 38.460 -0.025 0.000 1.115 73 Y HN -0.106 nan 8.280 nan 0.000 0.533 74 A N -1.250 121.685 122.820 0.192 0.000 2.532 74 A HA 0.150 4.470 4.320 -0.000 0.000 0.273 74 A C 0.118 177.817 177.584 0.192 0.000 1.342 74 A CA 0.048 52.178 52.037 0.156 0.000 0.929 74 A CB -0.994 18.096 19.000 0.151 0.000 1.051 74 A HN 0.508 nan 8.150 nan 0.000 0.521 75 Y N 0.171 120.481 120.300 0.018 0.000 2.706 75 Y HA 0.374 4.924 4.550 -0.000 0.000 0.255 75 Y C 0.468 176.339 175.900 -0.049 0.000 1.163 75 Y CA -0.845 57.241 58.100 -0.023 0.000 1.174 75 Y CB -0.020 38.429 38.460 -0.019 0.000 1.200 75 Y HN 0.274 nan 8.280 nan 0.000 0.544 76 R N 0.994 121.439 120.500 -0.090 0.000 2.679 76 R HA 0.503 4.843 4.340 -0.000 0.000 0.269 76 R C 0.769 176.915 176.300 -0.256 0.000 1.076 76 R CA 0.191 56.223 56.100 -0.113 0.000 1.160 76 R CB 0.377 30.671 30.300 -0.010 0.000 1.054 76 R HN 0.323 nan 8.270 nan 0.000 0.507 77 A N 1.500 124.203 122.820 -0.195 0.000 2.582 77 A HA -0.133 4.187 4.320 -0.000 0.000 0.248 77 A C -0.417 177.062 177.584 -0.174 0.000 1.127 77 A CA 0.318 52.249 52.037 -0.177 0.000 0.822 77 A CB -0.207 18.776 19.000 -0.029 0.000 1.069 77 A HN 0.751 nan 8.150 nan 0.000 0.522 78 Y N 0.114 120.367 120.300 -0.079 0.000 3.168 78 Y HA 0.170 4.720 4.550 -0.000 0.000 0.373 78 Y C 1.174 177.058 175.900 -0.027 0.000 1.073 78 Y CA 0.938 59.010 58.100 -0.047 0.000 2.070 78 Y CB -0.357 38.080 38.460 -0.040 0.000 2.252 78 Y HN 0.626 nan 8.280 nan 0.000 0.404 79 K N -1.511 118.923 120.400 0.056 0.000 2.613 79 K HA 0.054 4.374 4.320 -0.000 0.000 0.209 79 K C 1.290 177.903 176.600 0.022 0.000 1.556 79 K CA 0.740 57.052 56.287 0.040 0.000 1.017 79 K CB 0.669 33.183 32.500 0.024 0.000 1.291 79 K HN 0.302 nan 8.250 nan 0.000 0.629 80 S N -1.155 114.555 115.700 0.017 0.000 2.549 80 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 80 S C 1.536 176.172 174.600 0.060 0.000 1.039 80 S CA 0.221 58.458 58.200 0.061 0.000 0.942 80 S CB 0.814 64.057 63.200 0.071 0.000 0.881 80 S HN 0.173 nan 8.310 nan 0.000 0.503 81 G N 0.677 109.478 108.800 0.003 0.000 3.141 81 G HA2 0.240 4.200 3.960 -0.000 0.000 0.218 81 G HA3 0.240 4.200 3.960 -0.000 0.000 0.218 81 G C 0.447 175.371 174.900 0.041 0.000 1.170 81 G CA 0.191 45.286 45.100 -0.009 0.000 0.769 81 G HN 0.435 nan 8.290 nan 0.000 0.546 82 D N -0.032 120.403 120.400 0.058 0.000 2.504 82 D HA 0.103 4.743 4.640 -0.000 0.000 0.276 82 D C -1.853 174.486 176.300 0.064 0.000 1.073 82 D CA 0.163 54.202 54.000 0.065 0.000 0.905 82 D CB -0.399 40.441 40.800 0.067 0.000 1.350 82 D HN 0.108 nan 8.370 nan 0.000 0.496 83 P HA 0.247 nan 4.420 nan 0.000 0.268 83 P C 0.324 177.684 177.300 0.100 0.000 1.485 83 P CA 0.107 63.261 63.100 0.090 0.000 1.102 83 P CB 0.995 32.761 31.700 0.111 0.000 1.501 84 A N 3.628 126.490 122.820 0.071 0.000 1.933 84 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 84 A C 2.323 179.940 177.584 0.054 0.000 1.175 84 A CA 1.942 54.012 52.037 0.055 0.000 0.628 84 A CB -1.430 17.596 19.000 0.043 0.000 0.814 84 A HN 0.505 nan 8.150 nan 0.000 0.444 85 G N -2.100 106.743 108.800 0.071 0.000 2.450 85 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 85 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 85 G C 0.633 175.595 174.900 0.103 0.000 1.130 85 G CA 1.093 46.239 45.100 0.076 0.000 0.760 85 G HN 0.531 nan 8.290 nan 0.000 0.557 86 Y N 0.085 120.392 120.300 0.013 0.000 2.841 86 Y HA 0.511 5.061 4.550 -0.000 0.000 0.329 86 Y C 0.370 176.276 175.900 0.011 0.000 1.062 86 Y CA -0.631 57.476 58.100 0.012 0.000 1.281 86 Y CB 0.856 39.322 38.460 0.011 0.000 1.147 86 Y HN -0.112 nan 8.280 nan 0.000 0.521 87 V N 3.000 122.727 119.914 -0.311 0.000 4.084 87 V HA -0.135 3.985 4.120 -0.000 0.000 0.193 87 V C 1.284 177.251 176.094 -0.211 0.000 1.554 87 V CA 0.216 62.370 62.300 -0.243 0.000 0.840 87 V CB -0.095 31.679 31.823 -0.082 0.000 0.918 87 V HN 0.354 nan 8.190 nan 0.000 0.548 88 K N 0.710 121.030 120.400 -0.134 0.000 2.228 88 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 88 K C 1.784 178.322 176.600 -0.103 0.000 1.051 88 K CA 1.178 57.410 56.287 -0.091 0.000 0.960 88 K CB -0.052 32.424 32.500 -0.041 0.000 0.743 88 K HN 0.267 nan 8.250 nan 0.000 0.458 89 K N 0.300 120.612 120.400 -0.147 0.000 2.074 89 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 89 K C 0.139 176.657 176.600 -0.136 0.000 1.048 89 K CA 1.416 57.632 56.287 -0.119 0.000 0.926 89 K CB -0.109 32.307 32.500 -0.139 0.000 0.713 89 K HN -0.024 nan 8.250 nan 0.000 0.444 90 T N 1.732 116.122 114.554 -0.272 0.000 4.098 90 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 90 T C 0.784 175.459 174.700 -0.041 0.000 1.440 90 T CA -0.140 61.868 62.100 -0.153 0.000 1.164 90 T CB -0.123 68.584 68.868 -0.268 0.000 1.313 90 T HN 0.109 nan 8.240 nan 0.000 0.951 91 L N 0.381 121.628 121.223 0.040 0.000 2.642 91 L HA -0.046 4.294 4.340 -0.000 0.000 0.236 91 L C 1.354 178.166 176.870 -0.097 0.000 1.169 91 L CA 1.025 55.839 54.840 -0.043 0.000 0.851 91 L CB -0.484 41.527 42.059 -0.081 0.000 0.968 91 L HN 0.547 nan 8.230 nan 0.000 0.453 92 Y N -0.881 119.347 120.300 -0.120 0.000 2.510 92 Y HA -0.016 4.534 4.550 -0.000 0.000 0.273 92 Y C 2.297 178.102 175.900 -0.158 0.000 1.119 92 Y CA 0.303 58.333 58.100 -0.118 0.000 1.286 92 Y CB 0.120 38.520 38.460 -0.100 0.000 1.061 92 Y HN 0.189 nan 8.280 nan 0.000 0.542 93 E N -0.334 119.837 120.200 -0.048 0.000 2.244 93 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 93 E C 1.960 178.440 176.600 -0.200 0.000 0.939 93 E CA 0.344 56.638 56.400 -0.176 0.000 0.884 93 E CB 0.048 29.597 29.700 -0.252 0.000 0.850 93 E HN 0.338 nan 8.360 nan 0.000 0.481 94 I N 2.832 123.300 120.570 -0.171 0.000 2.113 94 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 94 I C -0.465 175.556 176.117 -0.161 0.000 1.057 94 I CA 1.503 62.701 61.300 -0.169 0.000 1.314 94 I CB -1.751 36.174 38.000 -0.125 0.000 1.022 94 I HN 0.144 nan 8.210 nan 0.000 0.408 95 P HA -0.188 nan 4.420 nan 0.000 0.218 95 P C 1.360 178.578 177.300 -0.136 0.000 1.148 95 P CA 2.205 65.232 63.100 -0.123 0.000 0.822 95 P CB 0.030 31.656 31.700 -0.123 0.000 0.784 96 A N 0.255 122.977 122.820 -0.164 0.000 1.897 96 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 96 A C 2.095 179.544 177.584 -0.225 0.000 1.181 96 A CA 0.726 52.656 52.037 -0.178 0.000 0.620 96 A CB -1.344 17.539 19.000 -0.194 0.000 0.821 96 A HN 0.161 nan 8.150 nan 0.000 0.443 97 L N 0.976 122.007 121.223 -0.320 0.000 2.855 97 L HA 0.065 4.405 4.340 -0.000 0.000 0.245 97 L C 0.853 177.451 176.870 -0.454 0.000 1.276 97 L CA -0.350 54.166 54.840 -0.539 0.000 1.118 97 L CB 0.087 41.709 42.059 -0.729 0.000 1.444 97 L HN 0.243 nan 8.230 nan 0.000 0.440 98 V N 0.056 119.878 119.914 -0.154 0.000 2.695 98 V HA 0.225 4.345 4.120 -0.000 0.000 0.230 98 V C -1.037 175.161 176.094 0.174 0.000 1.110 98 V CA 0.654 62.974 62.300 0.033 0.000 1.159 98 V CB -0.474 31.345 31.823 -0.007 0.000 0.875 98 V HN 0.424 nan 8.190 nan 0.000 0.502 99 P HA 0.578 nan 4.420 nan 0.000 0.519 99 P C 0.003 177.300 177.300 -0.005 0.000 0.596 99 P CA 1.954 65.099 63.100 0.074 0.000 2.433 99 P CB 2.559 34.266 31.700 0.012 0.000 1.126 100 A N -1.238 121.522 122.820 -0.100 0.000 3.562 100 A HA 0.329 4.649 4.320 -0.000 0.000 0.158 100 A C 1.461 178.831 177.584 -0.358 0.000 1.299 100 A CA 0.934 52.859 52.037 -0.187 0.000 1.191 100 A CB -1.690 17.206 19.000 -0.173 0.000 0.843 100 A HN 0.459 nan 8.150 nan 0.000 0.402 101 G N -0.408 108.099 108.800 -0.487 0.000 2.945 101 G HA2 0.403 4.363 3.960 -0.000 0.000 0.225 101 G HA3 0.403 4.363 3.960 -0.000 0.000 0.225 101 G C 1.018 175.763 174.900 -0.258 0.000 1.046 101 G CA 0.804 45.491 45.100 -0.688 0.000 0.842 101 G HN 0.869 nan 8.290 nan 0.000 0.543 102 L N 0.996 122.125 121.223 -0.156 0.000 2.633 102 L HA 0.334 4.674 4.340 -0.000 0.000 0.235 102 L C 1.998 178.848 176.870 -0.034 0.000 1.163 102 L CA 0.425 55.229 54.840 -0.060 0.000 0.859 102 L CB 0.077 42.116 42.059 -0.033 0.000 0.973 102 L HN 0.297 nan 8.230 nan 0.000 0.451 103 L N -1.866 119.324 121.223 -0.055 0.000 2.388 103 L HA 0.231 4.571 4.340 -0.000 0.000 0.209 103 L C 2.290 179.162 176.870 0.003 0.000 1.061 103 L CA 1.006 55.832 54.840 -0.022 0.000 0.834 103 L CB -0.072 41.965 42.059 -0.038 0.000 1.029 103 L HN 0.151 nan 8.230 nan 0.000 0.473 104 A N 0.196 123.013 122.820 -0.005 0.000 2.021 104 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 104 A C 2.062 179.698 177.584 0.087 0.000 1.163 104 A CA 1.066 53.142 52.037 0.065 0.000 0.676 104 A CB -0.589 18.489 19.000 0.130 0.000 0.818 104 A HN 0.529 nan 8.150 nan 0.000 0.453 105 L N -0.030 121.228 121.223 0.059 0.000 2.042 105 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 105 L C 2.023 178.936 176.870 0.072 0.000 1.076 105 L CA 2.097 56.979 54.840 0.069 0.000 0.749 105 L CB -0.674 41.406 42.059 0.035 0.000 0.893 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 I N -0.151 120.455 120.570 0.059 0.000 2.226 106 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 106 I C 2.632 178.806 176.117 0.095 0.000 1.100 106 I CA 1.657 63.002 61.300 0.076 0.000 1.374 106 I CB -0.640 37.393 38.000 0.056 0.000 1.057 106 I HN 0.461 nan 8.210 nan 0.000 0.413 107 E N 1.142 121.392 120.200 0.083 0.000 2.233 107 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 107 E C 2.201 178.856 176.600 0.093 0.000 1.004 107 E CA 1.247 57.699 56.400 0.087 0.000 0.819 107 E CB -0.136 29.622 29.700 0.096 0.000 0.738 107 E HN 0.598 nan 8.360 nan 0.000 0.478 108 G N -0.694 108.169 108.800 0.105 0.000 2.404 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.214 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.214 108 G C 1.326 176.290 174.900 0.107 0.000 1.189 108 G CA 0.903 46.066 45.100 0.106 0.000 0.789 108 G HN 0.336 nan 8.290 nan 0.000 0.533 109 H N 0.082 119.162 119.070 0.017 0.000 2.567 109 H HA 0.236 4.792 4.556 -0.000 0.000 0.276 109 H C 2.150 177.465 175.328 -0.021 0.000 1.016 109 H CA 0.496 56.543 56.048 -0.001 0.000 1.186 109 H CB -0.036 29.726 29.762 0.001 0.000 1.351 109 H HN 0.280 nan 8.280 nan 0.000 0.605 110 L N -1.522 119.681 121.223 -0.032 0.000 2.276 110 L HA 0.150 4.490 4.340 -0.000 0.000 0.194 110 L C 2.589 179.353 176.870 -0.176 0.000 1.099 110 L CA 0.778 55.558 54.840 -0.101 0.000 0.800 110 L CB -0.712 41.335 42.059 -0.019 0.000 0.994 110 L HN 0.296 nan 8.230 nan 0.000 0.475 111 A N 0.519 123.290 122.820 -0.082 0.000 1.986 111 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 111 A C 2.232 179.672 177.584 -0.241 0.000 1.171 111 A CA 1.848 53.819 52.037 -0.110 0.000 0.640 111 A CB -1.204 17.931 19.000 0.225 0.000 0.811 111 A HN 0.506 nan 8.150 nan 0.000 0.451 112 G N -0.552 108.165 108.800 -0.138 0.000 2.422 112 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.218 112 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.218 112 G C 1.073 175.838 174.900 -0.226 0.000 1.140 112 G CA 0.737 45.760 45.100 -0.128 0.000 0.775 112 G HN 0.467 nan 8.290 nan 0.000 0.545 113 L N 1.178 122.217 121.223 -0.307 0.000 2.851 113 L HA 0.289 4.629 4.340 -0.000 0.000 0.237 113 L C 1.865 178.516 176.870 -0.365 0.000 1.257 113 L CA 0.049 54.709 54.840 -0.301 0.000 1.061 113 L CB -0.279 41.596 42.059 -0.306 0.000 1.372 113 L HN 0.274 nan 8.230 nan 0.000 0.493 114 G N 0.859 109.309 108.800 -0.583 0.000 2.256 114 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.279 114 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.279 114 G C 0.766 175.246 174.900 -0.700 0.000 0.998 114 G CA 0.440 44.997 45.100 -0.906 0.000 0.720 114 G HN 0.499 nan 8.290 nan 0.000 0.521 115 L N -0.142 120.802 121.223 -0.465 0.000 2.933 115 L HA 0.223 4.562 4.340 -0.000 0.000 0.258 115 L C 2.032 178.838 176.870 -0.106 0.000 1.253 115 L CA -0.367 54.344 54.840 -0.215 0.000 1.096 115 L CB -0.796 41.178 42.059 -0.141 0.000 1.432 115 L HN 0.272 nan 8.230 nan 0.000 0.418 116 F N 0.300 120.246 119.950 -0.007 0.000 2.257 116 F HA -0.329 4.198 4.527 -0.000 0.000 0.302 116 F C 2.730 178.531 175.800 0.001 0.000 1.056 116 F CA 0.772 58.771 58.000 -0.001 0.000 1.353 116 F CB -0.214 38.785 39.000 -0.002 0.000 1.064 116 F HN 0.238 nan 8.300 nan 0.000 0.520 117 R N 1.069 121.664 120.500 0.158 0.000 2.062 117 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 117 R C 2.023 178.366 176.300 0.071 0.000 1.136 117 R CA 1.296 57.452 56.100 0.093 0.000 0.948 117 R CB -0.654 29.678 30.300 0.054 0.000 0.845 117 R HN 0.256 nan 8.270 nan 0.000 0.430 118 L N 0.188 121.443 121.223 0.052 0.000 2.265 118 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 118 L C 2.140 179.048 176.870 0.063 0.000 1.117 118 L CA 0.582 55.447 54.840 0.042 0.000 0.782 118 L CB -0.393 41.679 42.059 0.021 0.000 0.914 118 L HN 0.091 nan 8.230 nan 0.000 0.441 119 V N -0.059 119.911 119.914 0.092 0.000 2.287 119 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 119 V C 2.622 178.774 176.094 0.096 0.000 1.053 119 V CA 1.814 64.181 62.300 0.111 0.000 1.027 119 V CB -0.649 31.281 31.823 0.178 0.000 0.646 119 V HN 0.452 nan 8.190 nan 0.000 0.447 120 R N -0.496 120.055 120.500 0.086 0.000 2.094 120 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 120 R C 2.283 178.635 176.300 0.087 0.000 1.137 120 R CA 1.938 58.081 56.100 0.072 0.000 0.943 120 R CB -0.782 29.543 30.300 0.042 0.000 0.850 120 R HN 0.375 nan 8.270 nan 0.000 0.433 121 L N 1.234 122.501 121.223 0.073 0.000 2.042 121 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 121 L C 2.005 178.953 176.870 0.131 0.000 1.076 121 L CA 1.690 56.585 54.840 0.092 0.000 0.749 121 L CB -0.359 41.735 42.059 0.059 0.000 0.893 121 L HN 0.177 nan 8.230 nan 0.000 0.432 122 L N -1.183 120.098 121.223 0.097 0.000 2.275 122 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 122 L C 2.622 179.547 176.870 0.091 0.000 1.119 122 L CA 0.717 55.606 54.840 0.083 0.000 0.790 122 L CB -0.460 41.639 42.059 0.066 0.000 0.919 122 L HN 0.277 nan 8.230 nan 0.000 0.443 123 R N -0.848 119.720 120.500 0.114 0.000 2.090 123 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 123 R C 2.215 178.600 176.300 0.141 0.000 1.110 123 R CA 1.140 57.308 56.100 0.113 0.000 0.973 123 R CB -0.312 30.055 30.300 0.111 0.000 0.869 123 R HN 0.166 nan 8.270 nan 0.000 0.440 124 F N 1.707 121.664 119.950 0.011 0.000 2.186 124 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 124 F C 1.812 177.611 175.800 -0.002 0.000 1.090 124 F CA 1.137 59.139 58.000 0.003 0.000 1.307 124 F CB -0.153 38.846 39.000 -0.001 0.000 1.019 124 F HN -0.111 nan 8.300 nan 0.000 0.489 125 L N 0.525 121.750 121.223 0.004 0.000 2.042 125 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 125 L C 2.721 179.513 176.870 -0.130 0.000 1.076 125 L CA 1.912 56.696 54.840 -0.093 0.000 0.749 125 L CB -0.777 41.276 42.059 -0.011 0.000 0.893 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 R N 0.472 120.931 120.500 -0.068 0.000 2.115 126 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 126 R C 2.096 178.343 176.300 -0.088 0.000 1.100 126 R CA 1.217 57.283 56.100 -0.057 0.000 0.980 126 R CB -0.636 29.667 30.300 0.004 0.000 0.875 126 R HN 0.287 nan 8.270 nan 0.000 0.445 127 I N 1.590 122.086 120.570 -0.123 0.000 2.179 127 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 127 I C 2.409 178.382 176.117 -0.240 0.000 1.088 127 I CA 1.345 62.556 61.300 -0.149 0.000 1.357 127 I CB -0.285 37.634 38.000 -0.135 0.000 1.051 127 I HN 0.130 nan 8.210 nan 0.000 0.409 128 L N -0.140 120.833 121.223 -0.416 0.000 2.093 128 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 128 L C 2.557 179.300 176.870 -0.211 0.000 1.085 128 L CA 0.862 55.470 54.840 -0.386 0.000 0.755 128 L CB -0.466 41.285 42.059 -0.512 0.000 0.904 128 L HN 0.284 nan 8.230 nan 0.000 0.435 129 L N 0.046 121.164 121.223 -0.175 0.000 2.093 129 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 129 L C 2.234 179.052 176.870 -0.088 0.000 1.085 129 L CA 1.690 56.458 54.840 -0.120 0.000 0.755 129 L CB -0.267 41.728 42.059 -0.107 0.000 0.904 129 L HN 0.107 nan 8.230 nan 0.000 0.435 130 I N -1.156 119.369 120.570 -0.076 0.000 2.546 130 I HA -0.217 3.952 4.170 -0.000 0.000 0.255 130 I C 2.007 178.102 176.117 -0.038 0.000 1.163 130 I CA 0.408 61.682 61.300 -0.043 0.000 1.457 130 I CB -0.191 37.797 38.000 -0.020 0.000 1.092 130 I HN 0.206 nan 8.210 nan 0.000 0.434 131 I N 0.643 121.178 120.570 -0.058 0.000 2.333 131 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 131 I C 2.832 178.929 176.117 -0.034 0.000 1.106 131 I CA 1.431 62.705 61.300 -0.043 0.000 1.411 131 I CB -1.287 36.677 38.000 -0.060 0.000 1.082 131 I HN 0.290 nan 8.210 nan 0.000 0.420 132 S N 1.991 117.660 115.700 -0.052 0.000 2.361 132 S HA -0.196 4.274 4.470 -0.000 0.000 0.214 132 S C 2.162 176.754 174.600 -0.014 0.000 1.034 132 S CA 0.910 59.087 58.200 -0.038 0.000 1.025 132 S CB -0.759 62.404 63.200 -0.062 0.000 0.996 132 S HN 0.312 nan 8.310 nan 0.000 0.422 133 R N 1.487 121.972 120.500 -0.025 0.000 2.097 133 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 133 R C 2.774 179.105 176.300 0.052 0.000 1.135 133 R CA 1.454 57.554 56.100 -0.001 0.000 0.934 133 R CB -1.539 28.729 30.300 -0.052 0.000 0.846 133 R HN 0.619 nan 8.270 nan 0.000 0.431 134 G N 1.084 109.899 108.800 0.025 0.000 2.672 134 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.218 134 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.218 134 G C 1.603 176.551 174.900 0.080 0.000 1.238 134 G CA 1.747 46.878 45.100 0.052 0.000 0.791 134 G HN 0.507 nan 8.290 nan 0.000 0.606 135 S N 0.533 116.259 115.700 0.044 0.000 2.355 135 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 135 S C 2.142 176.766 174.600 0.039 0.000 1.031 135 S CA 1.742 59.962 58.200 0.034 0.000 0.993 135 S CB -0.390 62.818 63.200 0.014 0.000 0.859 135 S HN 0.481 nan 8.310 nan 0.000 0.453 136 K N 0.339 120.766 120.400 0.045 0.000 2.020 136 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 136 K C 1.922 178.564 176.600 0.070 0.000 1.050 136 K CA 1.784 58.097 56.287 0.044 0.000 0.929 136 K CB -0.512 32.012 32.500 0.041 0.000 0.714 136 K HN 0.398 nan 8.250 nan 0.000 0.443 137 F N 1.775 121.707 119.950 -0.030 0.000 2.126 137 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 137 F C 1.629 177.417 175.800 -0.019 0.000 1.096 137 F CA 1.245 59.229 58.000 -0.028 0.000 1.255 137 F CB -0.187 38.785 39.000 -0.047 0.000 0.997 137 F HN -0.070 nan 8.300 nan 0.000 0.479 138 L N 0.260 121.485 121.223 0.003 0.000 2.642 138 L HA -0.160 4.180 4.340 -0.000 0.000 0.236 138 L C 2.200 178.996 176.870 -0.123 0.000 1.169 138 L CA 1.037 55.835 54.840 -0.070 0.000 0.851 138 L CB -0.960 41.109 42.059 0.017 0.000 0.968 138 L HN 0.314 nan 8.230 nan 0.000 0.453 139 S N -0.714 114.905 115.700 -0.134 0.000 2.558 139 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 139 S C 1.324 175.834 174.600 -0.151 0.000 0.975 139 S CA 0.178 58.313 58.200 -0.108 0.000 0.912 139 S CB 0.009 63.169 63.200 -0.066 0.000 0.776 139 S HN 0.255 nan 8.310 nan 0.000 0.526 140 A N 2.539 125.197 122.820 -0.269 0.000 3.051 140 A HA 0.462 4.782 4.320 -0.000 0.000 0.257 140 A C 0.663 178.130 177.584 -0.195 0.000 1.785 140 A CA -0.644 51.232 52.037 -0.268 0.000 1.420 140 A CB -1.351 17.371 19.000 -0.463 0.000 1.063 140 A HN 0.615 nan 8.150 nan 0.000 0.630 141 I N -0.638 119.855 120.570 -0.128 0.000 3.510 141 I HA -0.187 3.983 4.170 -0.000 0.000 0.297 141 I C 1.600 177.669 176.117 -0.080 0.000 1.230 141 I CA 1.398 62.645 61.300 -0.089 0.000 1.358 141 I CB -0.087 37.874 38.000 -0.065 0.000 1.301 141 I HN 0.932 nan 8.210 nan 0.000 0.583 142 A N 0.727 123.512 122.820 -0.059 0.000 3.410 142 A HA -0.160 4.160 4.320 -0.000 0.000 0.253 142 A C 0.080 177.636 177.584 -0.046 0.000 1.178 142 A CA 0.982 52.988 52.037 -0.052 0.000 1.334 142 A CB -1.583 17.381 19.000 -0.059 0.000 1.097 142 A HN 0.835 nan 8.150 nan 0.000 0.921 143 D N -0.759 119.616 120.400 -0.043 0.000 2.354 143 D HA 0.528 5.168 4.640 -0.000 0.000 0.230 143 D C -0.474 175.821 176.300 -0.009 0.000 1.361 143 D CA 0.751 54.737 54.000 -0.023 0.000 0.992 143 D CB 1.156 41.943 40.800 -0.022 0.000 1.409 143 D HN 1.080 nan 8.370 nan 0.000 0.573 144 A N 1.143 123.963 122.820 0.001 0.000 2.260 144 A HA 0.692 5.012 4.320 -0.000 0.000 0.314 144 A C 1.124 178.727 177.584 0.031 0.000 1.257 144 A CA 0.373 52.416 52.037 0.010 0.000 0.871 144 A CB 1.097 20.098 19.000 0.002 0.000 1.166 144 A HN 1.032 nan 8.150 nan 0.000 0.522 145 A N 2.389 125.237 122.820 0.047 0.000 3.420 145 A HA -0.217 4.103 4.320 -0.000 0.000 0.269 145 A C 0.997 178.631 177.584 0.083 0.000 1.122 145 A CA 1.965 54.038 52.037 0.061 0.000 1.023 145 A CB -1.942 17.083 19.000 0.042 0.000 1.099 145 A HN 0.731 nan 8.150 nan 0.000 0.860 146 D N -0.847 119.603 120.400 0.084 0.000 2.338 146 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 146 D C 0.745 177.136 176.300 0.152 0.000 0.997 146 D CA 0.854 54.912 54.000 0.096 0.000 0.880 146 D CB 0.087 40.919 40.800 0.054 0.000 0.980 146 D HN 0.662 nan 8.370 nan 0.000 0.509 147 K N 0.849 121.353 120.400 0.173 0.000 2.423 147 K HA 0.411 4.730 4.320 -0.000 0.000 0.234 147 K C 0.187 177.040 176.600 0.422 0.000 1.051 147 K CA -0.041 56.431 56.287 0.308 0.000 1.021 147 K CB 1.694 34.342 32.500 0.247 0.000 1.474 147 K HN 0.023 nan 8.250 nan 0.000 0.474 148 I N -0.517 120.345 120.570 0.486 0.000 5.170 148 I HA -0.147 4.023 4.170 -0.000 0.000 0.302 148 I C 0.834 177.210 176.117 0.431 0.000 1.000 148 I CA 0.134 61.697 61.300 0.438 0.000 1.617 148 I CB 0.137 38.268 38.000 0.219 0.000 2.264 148 I HN 0.250 nan 8.210 nan 0.000 0.705 149 R N 0.630 121.317 120.500 0.313 0.000 2.139 149 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 149 R C 1.871 178.372 176.300 0.334 0.000 1.145 149 R CA 2.398 58.668 56.100 0.283 0.000 0.976 149 R CB -0.469 29.955 30.300 0.207 0.000 0.866 149 R HN 0.439 nan 8.270 nan 0.000 0.449 150 F N 0.741 120.817 119.950 0.209 0.000 1.990 150 F HA -0.267 4.260 4.527 0.000 0.000 0.294 150 F C 1.881 177.763 175.800 0.137 0.000 1.177 150 F CA 1.450 59.493 58.000 0.072 0.000 1.167 150 F CB -0.774 38.136 39.000 -0.150 0.000 0.971 150 F HN -0.140 nan 8.300 nan 0.000 0.483 151 Y N -0.229 120.265 120.300 0.323 0.000 2.102 151 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 151 Y C 2.626 178.638 175.900 0.187 0.000 1.178 151 Y CA 2.002 60.259 58.100 0.262 0.000 1.146 151 Y CB -1.796 36.855 38.460 0.318 0.000 0.968 151 Y HN 0.384 nan 8.280 nan 0.000 0.504 152 H N 0.131 119.386 119.070 0.308 0.000 2.362 152 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 152 H C 2.176 177.553 175.328 0.083 0.000 1.113 152 H CA 2.324 58.472 56.048 0.166 0.000 1.253 152 H CB -0.540 29.313 29.762 0.152 0.000 1.363 152 H HN 0.433 nan 8.280 nan 0.000 0.494 153 L N -1.426 119.802 121.223 0.008 0.000 2.095 153 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 153 L C 2.060 178.860 176.870 -0.117 0.000 1.080 153 L CA 1.026 55.799 54.840 -0.111 0.000 0.759 153 L CB -0.403 41.623 42.059 -0.055 0.000 0.914 153 L HN 0.301 nan 8.230 nan 0.000 0.439 154 F N 1.063 120.828 119.950 -0.309 0.000 2.225 154 F HA -0.148 4.379 4.527 -0.000 0.000 0.302 154 F C 1.884 177.577 175.800 -0.178 0.000 1.068 154 F CA 1.093 58.903 58.000 -0.316 0.000 1.327 154 F CB -0.931 37.828 39.000 -0.401 0.000 1.043 154 F HN 0.093 nan 8.300 nan 0.000 0.506 155 G N 0.013 108.686 108.800 -0.211 0.000 2.808 155 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.211 155 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.211 155 G C 1.914 176.622 174.900 -0.321 0.000 1.364 155 G CA 1.502 46.432 45.100 -0.283 0.000 0.824 155 G HN 0.597 nan 8.290 nan 0.000 0.630 156 A N -0.395 122.277 122.820 -0.246 0.000 1.944 156 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 156 A C 2.639 180.088 177.584 -0.224 0.000 1.237 156 A CA 3.027 54.940 52.037 -0.207 0.000 0.668 156 A CB -1.152 17.748 19.000 -0.166 0.000 0.830 156 A HN 0.543 nan 8.150 nan 0.000 0.471 157 V N -1.032 118.747 119.914 -0.224 0.000 2.250 157 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 157 V C 2.548 178.479 176.094 -0.271 0.000 1.060 157 V CA 2.797 64.975 62.300 -0.202 0.000 1.030 157 V CB -0.716 31.011 31.823 -0.161 0.000 0.643 157 V HN 0.702 nan 8.190 nan 0.000 0.445 158 M N -0.763 118.578 119.600 -0.432 0.000 2.099 158 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 158 M C 1.920 177.968 176.300 -0.419 0.000 1.067 158 M CA 1.714 56.740 55.300 -0.457 0.000 1.124 158 M CB -0.660 31.524 32.600 -0.692 0.000 1.353 158 M HN 0.113 nan 8.290 nan 0.000 0.410 159 L N 0.009 120.952 121.223 -0.467 0.000 1.991 159 L HA -0.295 4.045 4.340 -0.000 0.000 0.221 159 L C 2.541 178.845 176.870 -0.943 0.000 1.079 159 L CA 2.774 57.194 54.840 -0.699 0.000 0.778 159 L CB -2.513 39.218 42.059 -0.548 0.000 0.893 159 L HN 0.551 nan 8.230 nan 0.000 0.437 160 T N -2.159 112.101 114.554 -0.489 0.000 2.624 160 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 160 T C 1.939 176.568 174.700 -0.118 0.000 1.041 160 T CA 2.070 64.076 62.100 -0.157 0.000 1.159 160 T CB -1.150 67.702 68.868 -0.027 0.000 0.863 160 T HN 0.097 nan 8.240 nan 0.000 0.434 161 V N 2.281 122.106 119.914 -0.148 0.000 2.324 161 V HA -0.171 3.948 4.120 -0.000 0.000 0.250 161 V C 2.847 178.914 176.094 -0.045 0.000 1.060 161 V CA 1.962 64.219 62.300 -0.072 0.000 1.042 161 V CB -1.040 30.725 31.823 -0.097 0.000 0.650 161 V HN 0.471 nan 8.190 nan 0.000 0.450 162 L N -1.320 119.792 121.223 -0.185 0.000 1.955 162 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 162 L C 2.539 179.437 176.870 0.047 0.000 1.072 162 L CA 2.419 57.168 54.840 -0.152 0.000 0.755 162 L CB -0.937 40.909 42.059 -0.355 0.000 0.888 162 L HN 0.295 nan 8.230 nan 0.000 0.432 163 Y N -0.009 120.320 120.300 0.048 0.000 2.132 163 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 163 Y C 2.605 178.638 175.900 0.221 0.000 1.193 163 Y CA 0.596 58.773 58.100 0.129 0.000 1.157 163 Y CB -0.949 37.559 38.460 0.081 0.000 0.966 163 Y HN 0.304 nan 8.280 nan 0.000 0.511 164 G N -0.219 108.775 108.800 0.322 0.000 2.484 164 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 164 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 164 G C 1.879 176.976 174.900 0.327 0.000 1.219 164 G CA 1.189 46.470 45.100 0.301 0.000 0.791 164 G HN 0.482 nan 8.290 nan 0.000 0.550 165 A N 0.104 123.104 122.820 0.300 0.000 1.958 165 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 165 A C 2.222 179.989 177.584 0.306 0.000 1.178 165 A CA 1.925 54.141 52.037 0.298 0.000 0.642 165 A CB -0.623 18.502 19.000 0.207 0.000 0.816 165 A HN 0.380 nan 8.150 nan 0.000 0.453 166 F N 0.581 120.627 119.950 0.160 0.000 2.146 166 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 166 F C 2.593 178.529 175.800 0.227 0.000 1.096 166 F CA 0.741 58.864 58.000 0.206 0.000 1.275 166 F CB -0.662 38.454 39.000 0.193 0.000 1.008 166 F HN 0.277 nan 8.300 nan 0.000 0.480 167 A N 0.691 123.670 122.820 0.266 0.000 1.859 167 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 167 A C 2.417 180.004 177.584 0.005 0.000 1.198 167 A CA 2.242 54.349 52.037 0.116 0.000 0.629 167 A CB -1.324 17.773 19.000 0.163 0.000 0.830 167 A HN 0.457 nan 8.150 nan 0.000 0.446 168 I N -2.139 118.441 120.570 0.016 0.000 2.226 168 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 168 I C 2.416 178.504 176.117 -0.049 0.000 1.100 168 I CA 1.631 62.866 61.300 -0.109 0.000 1.374 168 I CB -0.338 37.476 38.000 -0.310 0.000 1.057 168 I HN 0.568 nan 8.210 nan 0.000 0.413 169 Y N 1.946 122.178 120.300 -0.114 0.000 2.062 169 Y HA -0.341 4.209 4.550 -0.000 0.000 0.276 169 Y C 2.283 178.097 175.900 -0.142 0.000 1.189 169 Y CA 1.912 59.946 58.100 -0.111 0.000 1.130 169 Y CB -0.628 37.750 38.460 -0.137 0.000 0.959 169 Y HN 0.104 nan 8.280 nan 0.000 0.499 170 I N -0.894 119.481 120.570 -0.325 0.000 2.127 170 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 170 I C 1.764 177.744 176.117 -0.228 0.000 1.075 170 I CA 1.621 62.699 61.300 -0.369 0.000 1.334 170 I CB -0.641 37.164 38.000 -0.325 0.000 1.040 170 I HN 0.029 nan 8.210 nan 0.000 0.405 171 V N 0.273 120.085 119.914 -0.170 0.000 3.620 171 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 171 V C 1.520 177.534 176.094 -0.133 0.000 1.288 171 V CA 0.813 63.030 62.300 -0.138 0.000 1.178 171 V CB -0.688 31.064 31.823 -0.118 0.000 0.986 171 V HN 0.381 nan 8.190 nan 0.000 0.431 172 E N -1.312 118.812 120.200 -0.127 0.000 2.502 172 E HA 0.050 4.400 4.350 -0.000 0.000 0.206 172 E C 1.630 178.194 176.600 -0.061 0.000 0.821 172 E CA 0.136 56.476 56.400 -0.100 0.000 1.354 172 E CB -0.088 29.549 29.700 -0.106 0.000 1.336 172 E HN 0.502 nan 8.360 nan 0.000 0.675 173 Y N 4.504 124.684 120.300 -0.200 0.000 2.081 173 Y HA -0.138 4.412 4.550 -0.000 0.000 0.280 173 Y C -0.735 175.076 175.900 -0.148 0.000 1.163 173 Y CA 2.452 60.437 58.100 -0.192 0.000 1.135 173 Y CB -1.401 36.798 38.460 -0.434 0.000 0.970 173 Y HN 0.037 nan 8.280 nan 0.000 0.498 174 P HA -0.127 nan 4.420 nan 0.000 0.218 174 P C -0.216 176.894 177.300 -0.316 0.000 1.149 174 P CA 1.279 64.074 63.100 -0.507 0.000 0.817 174 P CB -0.286 31.234 31.700 -0.301 0.000 0.785 175 D N 1.584 121.856 120.400 -0.212 0.000 2.571 175 D HA -0.029 4.611 4.640 -0.000 0.000 0.231 175 D C -1.033 175.187 176.300 -0.134 0.000 1.133 175 D CA -0.438 53.475 54.000 -0.144 0.000 0.862 175 D CB 0.598 41.333 40.800 -0.108 0.000 1.179 175 D HN 0.203 nan 8.370 nan 0.000 0.474 176 P HA -0.145 nan 4.420 nan 0.000 0.204 176 P C 0.195 177.460 177.300 -0.058 0.000 1.012 176 P CA 0.441 63.492 63.100 -0.081 0.000 0.835 176 P CB 0.240 31.902 31.700 -0.064 0.000 0.603 177 N N 1.149 119.825 118.700 -0.040 0.000 2.744 177 N HA 0.084 4.824 4.740 -0.000 0.000 0.290 177 N C -0.193 175.304 175.510 -0.021 0.000 1.206 177 N CA 0.439 53.475 53.050 -0.023 0.000 1.119 177 N CB -0.677 37.800 38.487 -0.015 0.000 1.449 177 N HN 0.231 nan 8.380 nan 0.000 0.514 178 S N -1.331 114.356 115.700 -0.021 0.000 2.733 178 S HA 0.169 4.639 4.470 -0.000 0.000 0.307 178 S C 1.169 175.775 174.600 0.011 0.000 1.127 178 S CA -0.843 57.346 58.200 -0.018 0.000 1.097 178 S CB 1.334 64.509 63.200 -0.042 0.000 1.003 178 S HN 0.305 nan 8.310 nan 0.000 0.477 179 S N 3.002 118.718 115.700 0.026 0.000 2.461 179 S HA -0.106 4.364 4.470 -0.000 0.000 0.246 179 S C 0.667 175.315 174.600 0.081 0.000 1.007 179 S CA 0.582 58.817 58.200 0.058 0.000 0.976 179 S CB -0.952 62.294 63.200 0.076 0.000 0.763 179 S HN 0.810 nan 8.310 nan 0.000 0.508 180 I N 1.375 121.982 120.570 0.062 0.000 2.342 180 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 180 I C 0.824 177.025 176.117 0.139 0.000 1.010 180 I CA -0.482 60.877 61.300 0.098 0.000 1.308 180 I CB 1.473 39.495 38.000 0.035 0.000 1.400 180 I HN 0.105 nan 8.210 nan 0.000 0.488 181 K N 2.703 123.219 120.400 0.194 0.000 2.678 181 K HA 0.265 4.585 4.320 -0.000 0.000 0.240 181 K C 0.524 177.309 176.600 0.308 0.000 1.508 181 K CA -0.355 56.086 56.287 0.257 0.000 0.824 181 K CB -0.001 32.610 32.500 0.185 0.000 1.893 181 K HN 0.481 nan 8.250 nan 0.000 0.366 182 S N 1.318 117.151 115.700 0.222 0.000 2.592 182 S HA -0.024 4.446 4.470 -0.000 0.000 0.256 182 S C 1.475 176.192 174.600 0.194 0.000 1.369 182 S CA -0.405 57.911 58.200 0.193 0.000 0.984 182 S CB 0.877 64.161 63.200 0.140 0.000 0.919 182 S HN 0.144 nan 8.310 nan 0.000 0.576 183 V N 0.425 120.379 119.914 0.067 0.000 2.809 183 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 183 V C 1.547 177.672 176.094 0.050 0.000 1.080 183 V CA 1.431 63.637 62.300 -0.155 0.000 1.102 183 V CB -0.963 30.673 31.823 -0.311 0.000 0.705 183 V HN 0.671 nan 8.190 nan 0.000 0.475 184 F N 1.476 121.417 119.950 -0.015 0.000 2.039 184 F HA -0.106 4.421 4.527 -0.000 0.000 0.294 184 F C 2.205 178.077 175.800 0.120 0.000 1.130 184 F CA 1.999 60.013 58.000 0.023 0.000 1.189 184 F CB -0.767 38.214 39.000 -0.031 0.000 0.983 184 F HN 0.208 nan 8.300 nan 0.000 0.471 185 D N -0.019 120.588 120.400 0.345 0.000 2.172 185 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 185 D C 2.095 178.613 176.300 0.363 0.000 0.999 185 D CA 1.583 55.779 54.000 0.327 0.000 0.856 185 D CB -0.445 40.499 40.800 0.241 0.000 0.934 185 D HN 0.277 nan 8.370 nan 0.000 0.453 186 A N -0.140 122.853 122.820 0.289 0.000 2.072 186 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 186 A C 1.996 179.773 177.584 0.322 0.000 1.156 186 A CA 0.297 52.499 52.037 0.275 0.000 0.701 186 A CB -0.415 18.726 19.000 0.235 0.000 0.816 186 A HN 0.284 nan 8.150 nan 0.000 0.458 187 L N -1.690 119.684 121.223 0.251 0.000 2.131 187 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 187 L C 2.334 179.400 176.870 0.326 0.000 1.087 187 L CA 0.961 55.919 54.840 0.195 0.000 0.767 187 L CB -0.331 41.736 42.059 0.013 0.000 0.917 187 L HN 0.780 nan 8.230 nan 0.000 0.441 188 W N 0.040 121.419 121.300 0.132 0.000 2.329 188 W HA -0.340 4.320 4.660 -0.000 0.000 0.324 188 W C 2.364 178.986 176.519 0.172 0.000 1.222 188 W CA 1.373 58.797 57.345 0.131 0.000 1.270 188 W CB -0.762 28.788 29.460 0.149 0.000 1.167 188 W HN 0.397 nan 8.180 nan 0.000 0.467 189 W N 1.579 122.974 121.300 0.158 0.000 2.292 189 W HA -0.345 4.314 4.660 -0.000 0.000 0.304 189 W C 2.301 178.809 176.519 -0.019 0.000 1.228 189 W CA 3.462 60.815 57.345 0.013 0.000 1.241 189 W CB -0.705 28.806 29.460 0.085 0.000 1.142 189 W HN -0.022 nan 8.180 nan 0.000 0.520 190 A N -0.185 122.782 122.820 0.244 0.000 1.835 190 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 190 A C 2.047 179.531 177.584 -0.167 0.000 1.199 190 A CA 2.800 54.868 52.037 0.051 0.000 0.615 190 A CB -1.400 17.722 19.000 0.203 0.000 0.838 190 A HN 0.186 nan 8.150 nan 0.000 0.444 191 V N -0.075 119.791 119.914 -0.080 0.000 2.231 191 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 191 V C 2.596 178.531 176.094 -0.264 0.000 1.054 191 V CA 2.212 64.442 62.300 -0.118 0.000 1.015 191 V CB -1.181 30.639 31.823 -0.006 0.000 0.638 191 V HN 0.377 nan 8.190 nan 0.000 0.444 192 V N 0.117 119.772 119.914 -0.431 0.000 2.250 192 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 192 V C 2.429 178.266 176.094 -0.429 0.000 1.060 192 V CA 2.824 64.831 62.300 -0.489 0.000 1.030 192 V CB -1.262 30.188 31.823 -0.622 0.000 0.643 192 V HN 0.658 nan 8.190 nan 0.000 0.445 193 T N -0.511 113.694 114.554 -0.582 0.000 3.085 193 T HA 0.160 4.510 4.350 -0.000 0.000 0.263 193 T C 1.703 176.171 174.700 -0.387 0.000 1.127 193 T CA 1.012 62.760 62.100 -0.588 0.000 1.103 193 T CB -0.041 68.194 68.868 -1.055 0.000 0.921 193 T HN 0.566 nan 8.240 nan 0.000 0.510 194 A N 1.616 124.248 122.820 -0.314 0.000 2.115 194 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 194 A C 2.238 179.732 177.584 -0.150 0.000 1.169 194 A CA 0.842 52.763 52.037 -0.194 0.000 0.787 194 A CB -0.390 18.522 19.000 -0.147 0.000 0.858 194 A HN 0.504 nan 8.150 nan 0.000 0.474 195 T N -2.765 111.688 114.554 -0.168 0.000 3.188 195 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 195 T C 0.980 175.594 174.700 -0.143 0.000 1.077 195 T CA 1.209 63.232 62.100 -0.129 0.000 0.967 195 T CB -0.840 67.958 68.868 -0.118 0.000 1.006 195 T HN 1.352 nan 8.240 nan 0.000 0.552 196 T N -1.549 112.905 114.554 -0.166 0.000 8.089 196 T HA -0.287 4.063 4.350 -0.000 0.000 0.315 196 T C 1.114 175.698 174.700 -0.192 0.000 2.025 196 T CA 1.021 63.025 62.100 -0.160 0.000 3.021 196 T CB -2.658 66.139 68.868 -0.119 0.000 2.356 196 T HN 0.391 nan 8.240 nan 0.000 1.220 197 V N 1.516 121.293 119.914 -0.229 0.000 2.239 197 V HA 0.389 4.509 4.120 -0.000 0.000 0.242 197 V C 2.288 178.157 176.094 -0.376 0.000 1.038 197 V CA 1.433 63.553 62.300 -0.300 0.000 1.002 197 V CB -1.505 30.147 31.823 -0.285 0.000 0.641 197 V HN 1.902 nan 8.190 nan 0.000 0.449 198 G N -0.649 107.950 108.800 -0.336 0.000 3.350 198 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.646 198 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.646 198 G C -0.721 174.012 174.900 -0.278 0.000 0.929 198 G CA 0.350 45.293 45.100 -0.261 0.000 1.073 198 G HN 0.297 nan 8.290 nan 0.000 0.543 199 Y N 1.018 121.244 120.300 -0.122 0.000 3.211 199 Y HA 0.646 5.196 4.550 -0.000 0.000 0.345 199 Y C 1.894 177.800 175.900 0.010 0.000 1.334 199 Y CA 0.356 58.431 58.100 -0.040 0.000 0.933 199 Y CB 0.573 39.029 38.460 -0.007 0.000 1.250 199 Y HN 0.761 nan 8.280 nan 0.000 0.831 200 G N -0.759 108.198 108.800 0.262 0.000 3.969 200 G HA2 0.120 4.080 3.960 -0.000 0.000 0.291 200 G HA3 0.120 4.080 3.960 -0.000 0.000 0.291 200 G C -0.087 174.915 174.900 0.168 0.000 1.016 200 G CA 0.195 45.395 45.100 0.168 0.000 0.819 200 G HN 0.576 nan 8.290 nan 0.000 0.493 201 D N -0.177 120.346 120.400 0.204 0.000 2.725 201 D HA -0.026 4.614 4.640 -0.000 0.000 0.269 201 D C 1.191 177.624 176.300 0.221 0.000 1.018 201 D CA 0.548 54.662 54.000 0.190 0.000 0.956 201 D CB -0.457 40.462 40.800 0.199 0.000 1.141 201 D HN 0.220 nan 8.370 nan 0.000 0.478 202 V N 0.403 120.490 119.914 0.288 0.000 2.385 202 V HA 0.650 4.770 4.120 -0.000 0.000 0.269 202 V C -0.042 176.351 176.094 0.498 0.000 1.043 202 V CA -0.818 61.719 62.300 0.394 0.000 0.906 202 V CB 0.966 33.104 31.823 0.525 0.000 0.995 202 V HN 0.163 nan 8.190 nan 0.000 0.467 203 V N 5.864 125.939 119.914 0.267 0.000 2.851 203 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 203 V C -2.797 173.280 176.094 -0.029 0.000 1.330 203 V CA -1.346 61.073 62.300 0.198 0.000 0.944 203 V CB 2.823 34.764 31.823 0.197 0.000 1.090 203 V HN 0.862 nan 8.190 nan 0.000 0.436 204 P HA 0.284 nan 4.420 nan 0.000 0.264 204 P C 0.338 177.594 177.300 -0.072 0.000 1.193 204 P CA 0.770 63.757 63.100 -0.188 0.000 0.763 204 P CB 1.317 32.880 31.700 -0.229 0.000 0.810 205 A N 3.127 125.905 122.820 -0.070 0.000 1.861 205 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 205 A C 0.845 178.405 177.584 -0.041 0.000 1.199 205 A CA 1.179 53.193 52.037 -0.039 0.000 0.613 205 A CB -1.023 17.954 19.000 -0.038 0.000 0.846 205 A HN 0.492 nan 8.150 nan 0.000 0.446 206 T N 2.541 117.060 114.554 -0.059 0.000 2.834 206 T HA 0.248 4.597 4.350 -0.000 0.000 0.298 206 T C -1.498 173.173 174.700 -0.049 0.000 0.966 206 T CA -0.525 61.542 62.100 -0.055 0.000 1.141 206 T CB 1.105 69.932 68.868 -0.069 0.000 0.905 206 T HN 0.284 nan 8.240 nan 0.000 0.535 207 P HA -0.127 nan 4.420 nan 0.000 0.220 207 P C 1.453 178.736 177.300 -0.028 0.000 1.144 207 P CA 1.120 64.209 63.100 -0.019 0.000 0.800 207 P CB 0.045 31.739 31.700 -0.010 0.000 0.772 208 I N -0.103 120.441 120.570 -0.044 0.000 2.226 208 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 208 I C 2.761 178.842 176.117 -0.061 0.000 1.100 208 I CA 1.781 63.051 61.300 -0.051 0.000 1.374 208 I CB -1.376 36.587 38.000 -0.061 0.000 1.057 208 I HN 0.006 nan 8.210 nan 0.000 0.413 209 G N 1.303 110.049 108.800 -0.089 0.000 2.418 209 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 209 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 209 G C 1.699 176.538 174.900 -0.102 0.000 1.158 209 G CA 0.565 45.580 45.100 -0.142 0.000 0.771 209 G HN 0.357 nan 8.290 nan 0.000 0.545 210 K N 0.204 120.577 120.400 -0.046 0.000 2.103 210 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 210 K C 2.466 179.101 176.600 0.058 0.000 1.048 210 K CA 1.001 57.310 56.287 0.036 0.000 0.930 210 K CB -0.384 32.139 32.500 0.038 0.000 0.716 210 K HN 0.229 nan 8.250 nan 0.000 0.444 211 V N 2.395 122.320 119.914 0.019 0.000 2.214 211 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 211 V C 2.241 178.358 176.094 0.039 0.000 1.045 211 V CA 2.020 64.329 62.300 0.016 0.000 0.993 211 V CB -0.533 31.280 31.823 -0.016 0.000 0.633 211 V HN 0.263 nan 8.190 nan 0.000 0.449 212 I N 0.992 121.577 120.570 0.025 0.000 2.381 212 I HA -0.233 3.936 4.170 -0.000 0.000 0.255 212 I C 2.530 178.728 176.117 0.135 0.000 1.140 212 I CA 1.642 62.975 61.300 0.054 0.000 1.404 212 I CB -1.258 36.758 38.000 0.027 0.000 1.075 212 I HN 0.455 nan 8.210 nan 0.000 0.433 213 G N 1.929 110.836 108.800 0.179 0.000 2.446 213 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 213 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 213 G C 1.667 176.729 174.900 0.270 0.000 1.168 213 G CA 0.853 46.204 45.100 0.419 0.000 0.771 213 G HN 0.417 nan 8.290 nan 0.000 0.551 214 I N 1.411 122.080 120.570 0.165 0.000 2.315 214 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 214 I C 3.176 179.346 176.117 0.088 0.000 1.125 214 I CA 1.027 62.391 61.300 0.106 0.000 1.392 214 I CB -0.208 37.837 38.000 0.076 0.000 1.065 214 I HN 0.277 nan 8.210 nan 0.000 0.424 215 A N 0.500 123.379 122.820 0.100 0.000 1.855 215 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 215 A C 2.412 180.058 177.584 0.103 0.000 1.195 215 A CA 1.164 53.254 52.037 0.088 0.000 0.610 215 A CB -0.916 18.137 19.000 0.087 0.000 0.837 215 A HN 0.151 nan 8.150 nan 0.000 0.444 216 V N 1.656 121.663 119.914 0.156 0.000 2.218 216 V HA -0.466 3.654 4.120 -0.000 0.000 0.251 216 V C 2.877 179.007 176.094 0.059 0.000 1.057 216 V CA 3.053 65.450 62.300 0.162 0.000 1.022 216 V CB -1.204 30.808 31.823 0.316 0.000 0.645 216 V HN 0.803 nan 8.190 nan 0.000 0.451 217 M N -0.629 118.979 119.600 0.013 0.000 2.149 217 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 217 M C 2.288 178.576 176.300 -0.021 0.000 1.064 217 M CA 2.149 57.416 55.300 -0.056 0.000 1.102 217 M CB -0.900 31.648 32.600 -0.087 0.000 1.369 217 M HN 0.320 nan 8.290 nan 0.000 0.408 218 L N 0.411 121.642 121.223 0.013 0.000 2.187 218 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 218 L C 1.825 178.702 176.870 0.012 0.000 1.100 218 L CA 1.456 56.305 54.840 0.015 0.000 0.765 218 L CB -0.191 41.887 42.059 0.031 0.000 0.904 218 L HN 0.488 nan 8.230 nan 0.000 0.437 219 T N -1.629 112.937 114.554 0.020 0.000 3.115 219 T HA 0.073 4.423 4.350 -0.000 0.000 0.235 219 T C 1.624 176.321 174.700 -0.004 0.000 0.999 219 T CA 0.488 62.599 62.100 0.019 0.000 1.276 219 T CB -0.717 68.179 68.868 0.048 0.000 0.967 219 T HN 0.416 nan 8.240 nan 0.000 0.420 220 G N 2.040 110.836 108.800 -0.007 0.000 2.663 220 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.222 220 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.222 220 G C 1.472 176.339 174.900 -0.054 0.000 1.146 220 G CA 1.435 46.512 45.100 -0.039 0.000 0.764 220 G HN 0.505 nan 8.290 nan 0.000 0.608 221 I N 1.369 121.904 120.570 -0.058 0.000 2.045 221 I HA -0.255 3.915 4.170 -0.000 0.000 0.233 221 I C 3.259 179.351 176.117 -0.042 0.000 1.048 221 I CA 1.873 63.137 61.300 -0.060 0.000 1.313 221 I CB -0.770 37.195 38.000 -0.059 0.000 1.043 221 I HN 0.401 nan 8.210 nan 0.000 0.393 222 S N 1.526 117.208 115.700 -0.030 0.000 2.393 222 S HA -0.336 4.134 4.470 -0.000 0.000 0.234 222 S C 2.110 176.695 174.600 -0.025 0.000 1.064 222 S CA 1.577 59.764 58.200 -0.022 0.000 1.088 222 S CB -1.065 62.127 63.200 -0.013 0.000 0.939 222 S HN 0.514 nan 8.310 nan 0.000 0.448 223 A N 1.973 124.776 122.820 -0.029 0.000 1.840 223 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 223 A C 2.291 179.851 177.584 -0.040 0.000 1.198 223 A CA 1.212 53.227 52.037 -0.036 0.000 0.608 223 A CB -1.078 17.896 19.000 -0.043 0.000 0.839 223 A HN 0.540 nan 8.150 nan 0.000 0.443 224 L N -0.091 121.105 121.223 -0.044 0.000 2.270 224 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 224 L C 2.289 179.141 176.870 -0.030 0.000 1.107 224 L CA 1.999 56.816 54.840 -0.038 0.000 0.772 224 L CB -0.240 41.791 42.059 -0.047 0.000 0.902 224 L HN 0.443 nan 8.230 nan 0.000 0.439 225 T N -0.514 114.021 114.554 -0.032 0.000 2.852 225 T HA -0.121 4.229 4.350 -0.000 0.000 0.256 225 T C 1.785 176.474 174.700 -0.018 0.000 1.038 225 T CA 0.976 63.060 62.100 -0.027 0.000 1.141 225 T CB -0.139 68.712 68.868 -0.028 0.000 0.869 225 T HN 0.307 nan 8.240 nan 0.000 0.439 226 L N 1.194 122.406 121.223 -0.018 0.000 2.187 226 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 226 L C 2.223 179.086 176.870 -0.012 0.000 1.100 226 L CA 0.955 55.788 54.840 -0.011 0.000 0.765 226 L CB -0.272 41.779 42.059 -0.015 0.000 0.904 226 L HN 0.261 nan 8.230 nan 0.000 0.437 227 L N 0.232 121.441 121.223 -0.023 0.000 1.961 227 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 227 L C 2.215 179.082 176.870 -0.005 0.000 1.075 227 L CA 1.920 56.740 54.840 -0.033 0.000 0.749 227 L CB -0.676 41.371 42.059 -0.021 0.000 0.890 227 L HN 0.109 nan 8.230 nan 0.000 0.433 228 I N 0.427 120.998 120.570 0.002 0.000 2.502 228 I HA -0.236 3.934 4.170 -0.000 0.000 0.258 228 I C 2.445 178.573 176.117 0.019 0.000 1.172 228 I CA 1.106 62.412 61.300 0.010 0.000 1.430 228 I CB -1.226 36.764 38.000 -0.017 0.000 1.086 228 I HN 0.557 nan 8.210 nan 0.000 0.440 229 G N 0.620 109.430 108.800 0.016 0.000 2.421 229 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 229 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 229 G C 1.651 176.582 174.900 0.052 0.000 1.171 229 G CA 1.453 46.567 45.100 0.024 0.000 0.775 229 G HN 0.313 nan 8.290 nan 0.000 0.543 230 T N 0.720 115.316 114.554 0.070 0.000 2.896 230 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 230 T C 2.557 177.361 174.700 0.174 0.000 1.050 230 T CA 0.876 63.045 62.100 0.116 0.000 1.140 230 T CB -0.139 68.806 68.868 0.128 0.000 0.877 230 T HN 0.052 nan 8.240 nan 0.000 0.457 231 V N 1.612 121.642 119.914 0.194 0.000 2.282 231 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 231 V C 2.728 178.945 176.094 0.205 0.000 1.057 231 V CA 2.093 64.549 62.300 0.261 0.000 1.032 231 V CB -0.928 31.014 31.823 0.198 0.000 0.645 231 V HN 0.513 nan 8.190 nan 0.000 0.447 232 S N 0.185 115.950 115.700 0.108 0.000 2.354 232 S HA -0.287 4.183 4.470 -0.000 0.000 0.219 232 S C 2.150 176.835 174.600 0.141 0.000 1.035 232 S CA 2.025 60.270 58.200 0.076 0.000 1.037 232 S CB -0.673 62.535 63.200 0.015 0.000 0.956 232 S HN 0.680 nan 8.310 nan 0.000 0.428 233 N N 1.108 119.871 118.700 0.104 0.000 2.037 233 N HA -0.206 4.533 4.740 -0.000 0.000 0.196 233 N C 2.009 177.582 175.510 0.105 0.000 1.034 233 N CA 2.181 55.287 53.050 0.093 0.000 0.861 233 N CB -0.627 37.904 38.487 0.075 0.000 1.039 233 N HN 0.624 nan 8.380 nan 0.000 0.427 234 M N -0.746 118.924 119.600 0.116 0.000 2.149 234 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 234 M C 1.839 178.177 176.300 0.063 0.000 1.064 234 M CA 1.427 56.770 55.300 0.073 0.000 1.102 234 M CB -0.373 32.262 32.600 0.058 0.000 1.369 234 M HN 0.140 nan 8.290 nan 0.000 0.408 235 F N 0.913 120.853 119.950 -0.017 0.000 2.494 235 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 235 F C 1.978 177.767 175.800 -0.018 0.000 1.106 235 F CA 1.245 59.230 58.000 -0.025 0.000 1.452 235 F CB -0.090 38.903 39.000 -0.013 0.000 1.085 235 F HN 0.284 nan 8.300 nan 0.000 0.569 236 Q N 0.940 120.832 119.800 0.153 0.000 2.259 236 Q HA 0.014 4.354 4.340 -0.000 0.000 0.228 236 Q C -0.248 175.762 176.000 0.017 0.000 0.909 236 Q CA 0.125 55.984 55.803 0.092 0.000 0.948 236 Q CB -0.034 28.751 28.738 0.079 0.000 1.041 236 Q HN 0.150 nan 8.270 nan 0.000 0.445 237 K N 0.000 120.373 120.400 -0.045 0.000 2.780 237 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 237 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 237 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543