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 1ru8_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLADVAVLYS GGKDSNYALY WAIKNRFSVK FLVTXVSENE ESYXYXTINA DATA SEQUENCE NLTDLQARAL GIPLVKGFTQ GEKEKEVEDL KRVLSGLKIQ GIVAGXXASK DATA SEQUENCE YQRKRIEKVA KELGLEVYTP AWGRDAKEYX RELLNLGFKI XVVGVSAYGL DATA SEQUENCE DESWLGRILD ESALEELITL NEKYKVHVAG EGGEFETFVL DXPLFKYKIV DATA SEQUENCE VDKAKKVWEP CTSSGKLIIE EAHLESKLEH 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.908 174.900 0.013 0.000 0.946 3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 4 L N -1.729 119.517 121.223 0.038 0.000 5.279 4 L HA -0.198 4.142 4.340 -0.000 0.000 0.428 4 L C 1.601 178.510 176.870 0.066 0.000 0.974 4 L CA 2.675 57.545 54.840 0.050 0.000 1.338 4 L CB -1.292 40.778 42.059 0.019 0.000 1.740 4 L HN 2.031 nan 8.230 nan 0.000 0.657 5 A N -1.554 121.294 122.820 0.046 0.000 2.571 5 A HA 0.357 4.677 4.320 -0.000 0.000 0.274 5 A C 0.162 177.861 177.584 0.192 0.000 1.196 5 A CA 0.115 52.186 52.037 0.056 0.000 0.957 5 A CB -0.091 18.829 19.000 -0.133 0.000 1.150 5 A HN 0.440 nan 8.150 nan 0.000 0.539 6 D N 1.618 122.110 120.400 0.154 0.000 2.343 6 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 6 D C 0.187 176.603 176.300 0.193 0.000 1.187 6 D CA 0.543 54.628 54.000 0.142 0.000 0.875 6 D CB 1.669 42.532 40.800 0.106 0.000 1.136 6 D HN 0.321 nan 8.370 nan 0.000 0.469 7 V N -1.443 118.579 119.914 0.179 0.000 3.167 7 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 7 V C -0.996 175.192 176.094 0.157 0.000 1.207 7 V CA -1.241 61.163 62.300 0.173 0.000 1.059 7 V CB 1.882 33.785 31.823 0.132 0.000 1.079 7 V HN 0.524 nan 8.190 nan 0.000 0.446 8 A N 1.009 123.921 122.820 0.154 0.000 2.335 8 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 8 A C -0.776 176.888 177.584 0.134 0.000 1.118 8 A CA -0.629 51.508 52.037 0.167 0.000 0.757 8 A CB 1.468 20.563 19.000 0.159 0.000 1.188 8 A HN 1.308 nan 8.150 nan 0.000 0.460 9 V N 4.107 124.107 119.914 0.142 0.000 2.406 9 V HA 0.202 4.321 4.120 -0.000 0.000 0.272 9 V C 0.273 176.478 176.094 0.184 0.000 1.043 9 V CA -0.311 62.086 62.300 0.160 0.000 0.915 9 V CB 1.081 33.018 31.823 0.190 0.000 0.988 9 V HN 0.755 nan 8.190 nan 0.000 0.466 10 L N 5.736 127.050 121.223 0.153 0.000 2.530 10 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 10 L C -0.599 176.403 176.870 0.221 0.000 1.141 10 L CA 0.194 55.119 54.840 0.142 0.000 0.905 10 L CB -0.351 41.754 42.059 0.077 0.000 1.202 10 L HN 0.606 nan 8.230 nan 0.000 0.473 11 Y N 2.531 122.881 120.300 0.083 0.000 2.356 11 Y HA 0.146 4.695 4.550 -0.001 0.000 0.334 11 Y C 1.075 177.038 175.900 0.105 0.000 0.958 11 Y CA -0.384 57.781 58.100 0.107 0.000 1.196 11 Y CB 1.665 40.193 38.460 0.112 0.000 1.137 11 Y HN 0.643 nan 8.280 nan 0.000 0.485 12 S N 1.945 117.572 115.700 -0.120 0.000 2.523 12 S HA 0.322 4.792 4.470 -0.000 0.000 0.217 12 S C 1.416 175.953 174.600 -0.105 0.000 0.996 12 S CA 0.383 58.555 58.200 -0.046 0.000 0.921 12 S CB 0.285 63.481 63.200 -0.007 0.000 0.829 12 S HN 1.367 nan 8.310 nan 0.000 0.495 13 G N 0.419 108.936 108.800 -0.471 0.000 2.234 13 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.235 13 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.235 13 G C 0.582 175.431 174.900 -0.084 0.000 0.997 13 G CA -0.043 44.899 45.100 -0.263 0.000 0.623 13 G HN 1.068 nan 8.290 nan 0.000 0.514 14 G N 0.095 108.871 108.800 -0.040 0.000 2.510 14 G HA2 0.553 4.513 3.960 -0.000 0.000 0.280 14 G HA3 0.553 4.513 3.960 -0.000 0.000 0.280 14 G C 1.086 176.012 174.900 0.044 0.000 1.386 14 G CA 0.613 45.743 45.100 0.049 0.000 1.047 14 G HN 0.837 nan 8.290 nan 0.000 0.527 15 K N -0.811 119.648 120.400 0.098 0.000 2.057 15 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 15 K C 1.457 178.184 176.600 0.212 0.000 1.049 15 K CA 1.833 58.206 56.287 0.144 0.000 0.931 15 K CB -0.231 32.294 32.500 0.041 0.000 0.714 15 K HN 0.249 nan 8.250 nan 0.000 0.440 16 D N 1.310 121.823 120.400 0.187 0.000 2.104 16 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 16 D C 2.094 178.557 176.300 0.271 0.000 0.994 16 D CA 1.614 55.774 54.000 0.267 0.000 0.830 16 D CB -0.326 40.577 40.800 0.170 0.000 0.959 16 D HN 0.254 nan 8.370 nan 0.000 0.452 17 S N 0.678 116.465 115.700 0.145 0.000 2.356 17 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 17 S C 1.751 176.488 174.600 0.227 0.000 1.032 17 S CA 1.122 59.385 58.200 0.104 0.000 1.005 17 S CB -0.426 62.680 63.200 -0.156 0.000 0.867 17 S HN 0.276 nan 8.310 nan 0.000 0.449 18 N N -0.093 118.737 118.700 0.218 0.000 2.309 18 N HA -0.048 4.691 4.740 -0.000 0.000 0.182 18 N C 1.491 177.320 175.510 0.532 0.000 1.018 18 N CA 0.805 54.090 53.050 0.390 0.000 0.876 18 N CB -0.195 38.452 38.487 0.267 0.000 0.972 18 N HN 0.505 nan 8.380 nan 0.000 0.434 19 Y N 0.996 121.567 120.300 0.453 0.000 2.184 19 Y HA -0.014 4.536 4.550 -0.001 0.000 0.290 19 Y C 2.256 178.429 175.900 0.454 0.000 1.129 19 Y CA 1.259 59.638 58.100 0.464 0.000 1.144 19 Y CB -0.337 38.298 38.460 0.292 0.000 0.995 19 Y HN 0.040 nan 8.280 nan 0.000 0.513 20 A N 0.523 123.543 122.820 0.333 0.000 1.917 20 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 20 A C 2.147 179.889 177.584 0.263 0.000 1.182 20 A CA 1.998 54.179 52.037 0.240 0.000 0.633 20 A CB -1.279 17.858 19.000 0.229 0.000 0.819 20 A HN 0.592 nan 8.150 nan 0.000 0.448 21 L N -1.844 119.558 121.223 0.298 0.000 2.017 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 21 L C 2.296 179.295 176.870 0.214 0.000 1.073 21 L CA 2.445 57.445 54.840 0.267 0.000 0.745 21 L CB -1.053 41.213 42.059 0.346 0.000 0.894 21 L HN 0.491 nan 8.230 nan 0.000 0.432 22 Y N -1.465 118.914 120.300 0.130 0.000 2.224 22 Y HA -0.296 4.253 4.550 -0.001 0.000 0.289 22 Y C 2.296 178.197 175.900 0.002 0.000 1.146 22 Y CA 1.986 60.136 58.100 0.082 0.000 1.182 22 Y CB -0.569 38.007 38.460 0.192 0.000 0.983 22 Y HN 0.453 nan 8.280 nan 0.000 0.524 23 W N 0.525 121.729 121.300 -0.160 0.000 2.381 23 W HA -0.167 4.492 4.660 -0.001 0.000 0.301 23 W C 2.395 178.830 176.519 -0.140 0.000 1.205 23 W CA 2.660 59.872 57.345 -0.221 0.000 1.285 23 W CB -0.696 28.574 29.460 -0.317 0.000 1.133 23 W HN 0.083 nan 8.180 nan 0.000 0.521 24 A N 0.487 123.270 122.820 -0.063 0.000 1.858 24 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 24 A C 1.942 179.407 177.584 -0.199 0.000 1.190 24 A CA 2.012 53.902 52.037 -0.245 0.000 0.617 24 A CB -1.085 17.877 19.000 -0.063 0.000 0.827 24 A HN 0.268 nan 8.150 nan 0.000 0.443 25 I N -0.099 120.374 120.570 -0.163 0.000 2.264 25 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 25 I C 1.928 177.880 176.117 -0.275 0.000 1.111 25 I CA 1.441 62.635 61.300 -0.175 0.000 1.382 25 I CB -0.976 36.929 38.000 -0.158 0.000 1.060 25 I HN 0.234 nan 8.210 nan 0.000 0.418 26 K N 0.510 120.660 120.400 -0.417 0.000 2.366 26 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 26 K C 1.125 177.506 176.600 -0.364 0.000 1.044 26 K CA 0.398 56.437 56.287 -0.413 0.000 0.973 26 K CB -0.329 31.870 32.500 -0.502 0.000 0.767 26 K HN 0.426 nan 8.250 nan 0.000 0.475 27 N N 1.390 119.823 118.700 -0.445 0.000 2.295 27 N HA 0.036 4.776 4.740 -0.000 0.000 0.221 27 N C -0.384 174.898 175.510 -0.381 0.000 1.129 27 N CA -0.043 52.748 53.050 -0.432 0.000 0.836 27 N CB 0.461 38.557 38.487 -0.652 0.000 1.040 27 N HN 0.017 nan 8.380 nan 0.000 0.494 28 R N -0.734 119.591 120.500 -0.292 0.000 3.989 28 R HA -0.172 4.168 4.340 -0.000 0.000 0.377 28 R C -0.415 175.704 176.300 -0.303 0.000 1.158 28 R CA 0.563 56.498 56.100 -0.274 0.000 1.035 28 R CB -2.462 27.665 30.300 -0.288 0.000 1.557 28 R HN 0.171 nan 8.270 nan 0.000 0.551 29 F N 0.519 120.310 119.950 -0.265 0.000 2.444 29 F HA 0.173 4.700 4.527 -0.000 0.000 0.331 29 F C 1.416 177.129 175.800 -0.145 0.000 1.167 29 F CA 0.465 58.337 58.000 -0.213 0.000 1.262 29 F CB 0.878 39.716 39.000 -0.270 0.000 1.196 29 F HN -0.195 nan 8.300 nan 0.000 0.583 30 S N 2.008 117.785 115.700 0.129 0.000 2.532 30 S HA 0.429 4.898 4.470 -0.000 0.000 0.318 30 S C -0.972 173.659 174.600 0.051 0.000 1.083 30 S CA -0.709 57.517 58.200 0.042 0.000 1.131 30 S CB 0.056 63.260 63.200 0.008 0.000 0.973 30 S HN 0.329 nan 8.310 nan 0.000 0.468 31 V N 7.687 127.609 119.914 0.013 0.000 2.397 31 V HA 0.192 4.311 4.120 -0.000 0.000 0.262 31 V C 1.134 177.175 176.094 -0.088 0.000 1.047 31 V CA -0.131 62.166 62.300 -0.004 0.000 1.003 31 V CB 0.592 32.412 31.823 -0.005 0.000 1.037 31 V HN 0.734 nan 8.190 nan 0.000 0.480 32 K N 3.742 124.081 120.400 -0.101 0.000 2.098 32 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 32 K C 0.061 176.231 176.600 -0.716 0.000 1.051 32 K CA 1.153 57.210 56.287 -0.384 0.000 0.957 32 K CB 0.154 32.522 32.500 -0.220 0.000 0.738 32 K HN 0.518 nan 8.250 nan 0.000 0.447 33 F N -0.696 119.259 119.950 0.007 0.000 2.645 33 F HA 0.341 4.868 4.527 -0.000 0.000 0.310 33 F C -0.724 175.070 175.800 -0.009 0.000 1.102 33 F CA -1.273 56.724 58.000 -0.007 0.000 0.952 33 F CB 1.074 40.075 39.000 0.001 0.000 1.326 33 F HN -0.366 nan 8.300 nan 0.000 0.456 34 L N 2.489 123.814 121.223 0.170 0.000 2.313 34 L HA 0.676 5.016 4.340 -0.000 0.000 0.283 34 L C -0.690 176.254 176.870 0.124 0.000 1.013 34 L CA -0.755 54.131 54.840 0.077 0.000 0.816 34 L CB 1.651 43.628 42.059 -0.137 0.000 1.236 34 L HN 0.320 nan 8.230 nan 0.000 0.419 35 V N 3.182 123.180 119.914 0.140 0.000 2.384 35 V HA 0.708 4.828 4.120 -0.000 0.000 0.287 35 V C 0.232 176.384 176.094 0.097 0.000 1.020 35 V CA -0.368 61.983 62.300 0.085 0.000 0.850 35 V CB 1.550 33.404 31.823 0.052 0.000 0.987 35 V HN 0.874 nan 8.190 nan 0.000 0.436 39 S N 2.185 117.967 115.700 0.137 0.000 2.651 39 S HA 0.427 4.897 4.470 -0.000 0.000 0.291 39 S C 0.820 175.286 174.600 -0.224 0.000 1.141 39 S CA -0.763 57.428 58.200 -0.016 0.000 1.027 39 S CB 1.906 65.093 63.200 -0.021 0.000 1.043 39 S HN 0.841 nan 8.310 nan 0.000 0.530 40 E N 1.372 121.248 120.200 -0.540 0.000 2.511 40 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 40 E C 0.408 176.832 176.600 -0.293 0.000 1.066 40 E CA 0.255 56.163 56.400 -0.821 0.000 0.871 40 E CB -0.110 29.176 29.700 -0.689 0.000 0.863 40 E HN 0.517 nan 8.360 nan 0.000 0.520 41 N N 0.706 119.316 118.700 -0.149 0.000 2.761 41 N HA 0.039 4.779 4.740 -0.000 0.000 0.317 41 N C -0.144 175.365 175.510 -0.001 0.000 1.546 41 N CA 0.029 53.043 53.050 -0.059 0.000 1.015 41 N CB 0.491 38.950 38.487 -0.047 0.000 1.343 41 N HN 0.138 nan 8.380 nan 0.000 0.504 42 E N -0.184 120.038 120.200 0.036 0.000 2.641 42 E HA 0.056 4.406 4.350 -0.000 0.000 0.224 42 E C -0.134 176.521 176.600 0.092 0.000 0.951 42 E CA -0.351 56.094 56.400 0.076 0.000 1.102 42 E CB 0.632 30.401 29.700 0.115 0.000 1.091 42 E HN 0.246 nan 8.360 nan 0.000 0.507 43 E N 0.130 120.376 120.200 0.077 0.000 4.231 43 E HA -0.265 4.085 4.350 -0.000 0.000 0.174 43 E C 1.408 178.052 176.600 0.073 0.000 1.158 43 E CA 2.211 58.659 56.400 0.080 0.000 2.501 43 E CB -1.676 28.102 29.700 0.129 0.000 1.722 43 E HN 0.313 nan 8.360 nan 0.000 0.491 44 S N 0.629 116.425 115.700 0.159 0.000 2.595 44 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 44 S C 0.939 175.597 174.600 0.097 0.000 0.974 44 S CA 0.717 59.035 58.200 0.196 0.000 0.942 44 S CB -0.464 62.843 63.200 0.179 0.000 0.766 44 S HN 0.382 nan 8.310 nan 0.000 0.536 50 I N 2.276 122.851 120.570 0.008 0.000 3.956 50 I HA 0.414 4.584 4.170 -0.000 0.000 0.333 50 I C 1.570 177.673 176.117 -0.024 0.000 1.302 50 I CA 0.423 61.723 61.300 -0.000 0.000 1.122 50 I CB -0.252 37.747 38.000 -0.002 0.000 1.013 50 I HN 0.614 nan 8.210 nan 0.000 0.405 51 N N 1.063 119.751 118.700 -0.019 0.000 2.309 51 N HA -0.065 4.674 4.740 -0.000 0.000 0.182 51 N C 1.719 177.218 175.510 -0.017 0.000 1.018 51 N CA 1.528 54.554 53.050 -0.040 0.000 0.876 51 N CB 0.095 38.577 38.487 -0.008 0.000 0.972 51 N HN 0.380 nan 8.380 nan 0.000 0.434 52 A N -0.882 121.951 122.820 0.021 0.000 2.169 52 A HA 0.242 4.562 4.320 -0.000 0.000 0.210 52 A C 0.815 178.427 177.584 0.045 0.000 1.168 52 A CA 0.174 52.238 52.037 0.045 0.000 0.813 52 A CB 0.031 19.068 19.000 0.061 0.000 0.861 52 A HN 0.318 nan 8.150 nan 0.000 0.481 53 N N -0.022 118.698 118.700 0.033 0.000 2.380 53 N HA 0.337 5.077 4.740 -0.000 0.000 0.255 53 N C 0.745 176.289 175.510 0.058 0.000 1.158 53 N CA -0.086 52.994 53.050 0.049 0.000 0.878 53 N CB 0.348 38.859 38.487 0.039 0.000 1.138 53 N HN 0.341 nan 8.380 nan 0.000 0.509 54 L N -0.207 121.041 121.223 0.041 0.000 2.093 54 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 54 L C 2.315 179.354 176.870 0.281 0.000 1.085 54 L CA 1.329 56.205 54.840 0.060 0.000 0.755 54 L CB -0.794 41.143 42.059 -0.203 0.000 0.904 54 L HN 0.428 nan 8.230 nan 0.000 0.435 55 T N -4.438 110.275 114.554 0.265 0.000 2.867 55 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 55 T C 1.536 176.364 174.700 0.212 0.000 1.057 55 T CA 1.124 63.434 62.100 0.350 0.000 1.136 55 T CB -0.273 68.796 68.868 0.334 0.000 0.874 55 T HN 0.268 nan 8.240 nan 0.000 0.466 56 D N 0.872 121.350 120.400 0.129 0.000 2.097 56 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 56 D C 2.042 178.361 176.300 0.032 0.000 0.984 56 D CA 0.817 54.852 54.000 0.060 0.000 0.826 56 D CB -0.170 40.658 40.800 0.047 0.000 0.973 56 D HN 0.234 nan 8.370 nan 0.000 0.460 57 L N 1.417 122.681 121.223 0.067 0.000 2.012 57 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 57 L C 2.315 179.172 176.870 -0.021 0.000 1.073 57 L CA 1.716 56.581 54.840 0.042 0.000 0.748 57 L CB -0.494 41.635 42.059 0.116 0.000 0.891 57 L HN 0.015 nan 8.230 nan 0.000 0.431 58 Q N -1.282 118.541 119.800 0.038 0.000 2.167 58 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 58 Q C 2.221 178.053 176.000 -0.281 0.000 0.970 58 Q CA 1.196 56.889 55.803 -0.183 0.000 0.855 58 Q CB -0.320 28.509 28.738 0.152 0.000 0.911 58 Q HN 0.645 nan 8.270 nan 0.000 0.438 59 A N 1.602 124.339 122.820 -0.137 0.000 1.845 59 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 59 A C 2.045 179.539 177.584 -0.150 0.000 1.195 59 A CA 1.578 53.515 52.037 -0.167 0.000 0.616 59 A CB -0.459 18.487 19.000 -0.089 0.000 0.832 59 A HN 0.157 nan 8.150 nan 0.000 0.443 60 R N -0.231 120.197 120.500 -0.120 0.000 2.115 60 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 60 R C 2.402 178.638 176.300 -0.105 0.000 1.133 60 R CA 1.773 57.801 56.100 -0.120 0.000 0.935 60 R CB -0.838 29.369 30.300 -0.156 0.000 0.853 60 R HN 0.526 nan 8.270 nan 0.000 0.433 61 A N 0.330 123.054 122.820 -0.159 0.000 2.032 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 61 A C 2.069 179.624 177.584 -0.050 0.000 1.165 61 A CA 1.469 53.484 52.037 -0.037 0.000 0.645 61 A CB -0.507 18.293 19.000 -0.333 0.000 0.807 61 A HN 0.261 nan 8.150 nan 0.000 0.453 62 L N -2.153 118.965 121.223 -0.175 0.000 2.354 62 L HA 0.201 4.540 4.340 -0.000 0.000 0.212 62 L C 1.846 178.694 176.870 -0.036 0.000 1.091 62 L CA 0.587 55.373 54.840 -0.089 0.000 0.828 62 L CB -0.218 41.756 42.059 -0.142 0.000 0.973 62 L HN 0.554 nan 8.230 nan 0.000 0.461 63 G N 1.172 109.947 108.800 -0.041 0.000 2.153 63 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.252 63 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.252 63 G C 0.193 175.058 174.900 -0.058 0.000 0.994 63 G CA 0.092 45.175 45.100 -0.027 0.000 0.698 63 G HN 0.303 nan 8.290 nan 0.000 0.521 64 I N 1.085 121.604 120.570 -0.085 0.000 2.336 64 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 64 I C -1.859 174.201 176.117 -0.095 0.000 0.991 64 I CA -2.420 58.816 61.300 -0.107 0.000 1.227 64 I CB 1.614 39.542 38.000 -0.119 0.000 1.366 64 I HN -0.160 nan 8.210 nan 0.000 0.466 65 P HA 0.007 nan 4.420 nan 0.000 0.265 65 P C -0.920 176.438 177.300 0.096 0.000 1.187 65 P CA -0.092 63.013 63.100 0.009 0.000 0.766 65 P CB 0.493 32.183 31.700 -0.016 0.000 0.820 66 L N 4.628 125.918 121.223 0.111 0.000 2.343 66 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 66 L C -1.006 175.923 176.870 0.097 0.000 0.996 66 L CA -0.584 54.310 54.840 0.090 0.000 0.831 66 L CB 1.603 43.678 42.059 0.027 0.000 1.232 66 L HN 0.026 nan 8.230 nan 0.000 0.413 67 V N 4.471 124.431 119.914 0.078 0.000 2.465 67 V HA 0.441 4.560 4.120 -0.000 0.000 0.279 67 V C -0.067 175.989 176.094 -0.064 0.000 1.045 67 V CA -0.552 61.731 62.300 -0.029 0.000 0.938 67 V CB 1.360 33.099 31.823 -0.139 0.000 0.986 67 V HN 0.690 nan 8.190 nan 0.000 0.467 68 K N 3.713 124.043 120.400 -0.116 0.000 2.425 68 K HA 0.640 4.960 4.320 -0.000 0.000 0.259 68 K C -0.023 176.226 176.600 -0.586 0.000 0.978 68 K CA -0.068 56.053 56.287 -0.276 0.000 0.883 68 K CB 1.219 33.602 32.500 -0.195 0.000 1.110 68 K HN 0.805 nan 8.250 nan 0.000 0.436 69 G N 2.759 111.214 108.800 -0.575 0.000 2.437 69 G HA2 0.646 4.606 3.960 -0.000 0.000 0.319 69 G HA3 0.646 4.606 3.960 -0.000 0.000 0.319 69 G C -1.213 173.174 174.900 -0.855 0.000 1.158 69 G CA -0.569 44.192 45.100 -0.566 0.000 0.899 69 G HN 0.426 nan 8.290 nan 0.000 0.502 70 F N -0.568 119.422 119.950 0.067 0.000 2.540 70 F HA 0.702 5.234 4.527 0.009 0.000 0.317 70 F C 0.478 176.310 175.800 0.054 0.000 1.104 70 F CA -0.764 57.300 58.000 0.106 0.000 0.913 70 F CB 2.908 42.001 39.000 0.155 0.000 1.170 70 F HN 0.580 nan 8.300 nan 0.000 0.450 71 T N 0.306 114.965 114.554 0.175 0.000 2.841 71 T HA 0.281 4.631 4.350 -0.000 0.000 0.296 71 T C 0.252 174.944 174.700 -0.013 0.000 1.166 71 T CA -0.416 61.722 62.100 0.065 0.000 1.007 71 T CB 1.834 70.719 68.868 0.027 0.000 1.253 71 T HN 0.697 nan 8.240 nan 0.000 0.511 72 Q N 0.549 120.329 119.800 -0.034 0.000 1.961 72 Q HA 0.247 4.587 4.340 -0.000 0.000 0.197 72 Q C 1.330 177.278 176.000 -0.088 0.000 0.977 72 Q CA 1.325 57.079 55.803 -0.081 0.000 0.830 72 Q CB -0.070 28.637 28.738 -0.052 0.000 0.896 72 Q HN 0.983 nan 8.270 nan 0.000 0.437 73 G N 0.080 108.852 108.800 -0.046 0.000 3.658 73 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 73 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 73 G C -0.673 174.219 174.900 -0.015 0.000 0.917 73 G CA -0.589 44.490 45.100 -0.035 0.000 0.865 73 G HN 0.150 nan 8.290 nan 0.000 0.652 74 E N 1.467 121.660 120.200 -0.012 0.000 2.351 74 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 74 E C 0.859 177.467 176.600 0.012 0.000 1.031 74 E CA -0.084 56.315 56.400 -0.001 0.000 0.911 74 E CB 1.072 30.770 29.700 -0.003 0.000 0.986 74 E HN 0.275 nan 8.360 nan 0.000 0.446 75 K N 2.604 123.019 120.400 0.025 0.000 2.189 75 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 75 K C 1.266 177.899 176.600 0.055 0.000 1.046 75 K CA 1.815 58.132 56.287 0.051 0.000 0.928 75 K CB 0.032 32.574 32.500 0.071 0.000 0.720 75 K HN 0.416 nan 8.250 nan 0.000 0.458 76 E N 0.713 120.935 120.200 0.037 0.000 2.022 76 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 76 E C 1.702 178.313 176.600 0.019 0.000 0.973 76 E CA 0.770 57.190 56.400 0.033 0.000 0.816 76 E CB -0.324 29.390 29.700 0.022 0.000 0.781 76 E HN 0.087 nan 8.360 nan 0.000 0.456 77 K N 1.104 121.510 120.400 0.011 0.000 2.218 77 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 77 K C 1.902 178.505 176.600 0.004 0.000 1.046 77 K CA 1.465 57.755 56.287 0.006 0.000 0.933 77 K CB -0.060 32.441 32.500 0.002 0.000 0.728 77 K HN 0.158 nan 8.250 nan 0.000 0.454 78 E N -0.009 120.194 120.200 0.005 0.000 2.130 78 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 78 E C 1.872 178.468 176.600 -0.006 0.000 0.998 78 E CA 1.723 58.123 56.400 0.001 0.000 0.806 78 E CB -0.115 29.586 29.700 0.003 0.000 0.738 78 E HN 0.410 nan 8.360 nan 0.000 0.459 79 V N -1.037 118.873 119.914 -0.006 0.000 2.667 79 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 79 V C 2.010 178.096 176.094 -0.014 0.000 1.065 79 V CA 1.355 63.645 62.300 -0.017 0.000 1.083 79 V CB -0.111 31.702 31.823 -0.016 0.000 0.692 79 V HN 0.053 nan 8.190 nan 0.000 0.468 80 E N 1.528 121.725 120.200 -0.006 0.000 2.028 80 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 80 E C 1.926 178.524 176.600 -0.004 0.000 0.984 80 E CA 1.945 58.343 56.400 -0.005 0.000 0.800 80 E CB -0.388 29.312 29.700 0.000 0.000 0.758 80 E HN 0.791 nan 8.360 nan 0.000 0.448 81 D N 0.672 121.072 120.400 0.000 0.000 2.149 81 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 81 D C 1.907 178.201 176.300 -0.010 0.000 0.990 81 D CA 0.709 54.711 54.000 0.004 0.000 0.839 81 D CB -0.166 40.642 40.800 0.015 0.000 0.948 81 D HN 0.084 nan 8.370 nan 0.000 0.460 82 L N 0.896 122.108 121.223 -0.018 0.000 2.027 82 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 82 L C 1.897 178.750 176.870 -0.028 0.000 1.074 82 L CA 1.786 56.609 54.840 -0.028 0.000 0.745 82 L CB -0.434 41.608 42.059 -0.029 0.000 0.898 82 L HN -0.142 nan 8.230 nan 0.000 0.433 83 K N -0.673 119.713 120.400 -0.023 0.000 2.063 83 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 83 K C 2.285 178.873 176.600 -0.021 0.000 1.048 83 K CA 1.617 57.891 56.287 -0.022 0.000 0.928 83 K CB -0.077 32.411 32.500 -0.019 0.000 0.713 83 K HN 0.334 nan 8.250 nan 0.000 0.442 84 R N -0.042 120.448 120.500 -0.016 0.000 2.075 84 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 84 R C 2.297 178.581 176.300 -0.026 0.000 1.126 84 R CA 1.339 57.430 56.100 -0.015 0.000 0.963 84 R CB -0.230 30.067 30.300 -0.003 0.000 0.858 84 R HN 0.064 nan 8.270 nan 0.000 0.435 85 V N 1.089 120.983 119.914 -0.034 0.000 2.307 85 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 85 V C 2.152 178.202 176.094 -0.075 0.000 1.045 85 V CA 1.379 63.643 62.300 -0.059 0.000 1.024 85 V CB -0.388 31.393 31.823 -0.071 0.000 0.651 85 V HN 0.175 nan 8.190 nan 0.000 0.449 86 L N 1.183 122.374 121.223 -0.054 0.000 2.083 86 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 86 L C 2.751 179.598 176.870 -0.038 0.000 1.083 86 L CA 2.351 57.164 54.840 -0.045 0.000 0.752 86 L CB -1.258 40.785 42.059 -0.026 0.000 0.899 86 L HN 0.591 nan 8.230 nan 0.000 0.433 87 S N -1.417 114.264 115.700 -0.032 0.000 2.442 87 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 87 S C 1.731 176.314 174.600 -0.028 0.000 1.007 87 S CA 0.766 58.953 58.200 -0.022 0.000 0.965 87 S CB -0.842 62.348 63.200 -0.017 0.000 0.773 87 S HN 0.392 nan 8.310 nan 0.000 0.504 88 G N 1.001 109.772 108.800 -0.050 0.000 3.383 88 G HA2 0.510 4.470 3.960 -0.000 0.000 0.251 88 G HA3 0.510 4.470 3.960 -0.000 0.000 0.251 88 G C -0.120 174.723 174.900 -0.094 0.000 1.203 88 G CA -0.440 44.624 45.100 -0.060 0.000 0.852 88 G HN 0.454 nan 8.290 nan 0.000 0.531 89 L N -0.007 121.170 121.223 -0.077 0.000 2.385 89 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 89 L C -0.268 176.625 176.870 0.038 0.000 0.990 89 L CA -0.927 53.869 54.840 -0.073 0.000 0.821 89 L CB 2.494 44.471 42.059 -0.136 0.000 1.279 89 L HN -0.056 nan 8.230 nan 0.000 0.412 90 K N 5.588 126.048 120.400 0.100 0.000 2.083 90 K HA 0.322 4.642 4.320 -0.000 0.000 0.246 90 K C -0.432 176.249 176.600 0.135 0.000 1.160 90 K CA 0.185 56.536 56.287 0.106 0.000 1.060 90 K CB -0.409 32.156 32.500 0.108 0.000 1.417 90 K HN 0.479 nan 8.250 nan 0.000 0.329 91 I N -2.573 118.066 120.570 0.115 0.000 3.042 91 I HA 0.247 4.417 4.170 -0.000 0.000 0.310 91 I C 0.226 176.408 176.117 0.109 0.000 1.117 91 I CA -1.031 60.347 61.300 0.130 0.000 1.003 91 I CB 2.130 40.221 38.000 0.151 0.000 1.228 91 I HN 0.038 nan 8.210 nan 0.000 0.443 92 Q N 2.131 122.012 119.800 0.135 0.000 2.350 92 Q HA 0.423 4.763 4.340 -0.000 0.000 0.225 92 Q C 0.452 176.538 176.000 0.142 0.000 0.878 92 Q CA 0.371 56.253 55.803 0.132 0.000 0.935 92 Q CB 1.634 30.467 28.738 0.158 0.000 1.099 92 Q HN 0.974 nan 8.270 nan 0.000 0.527 93 G N 0.880 109.781 108.800 0.168 0.000 2.550 93 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 93 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 93 G C -1.573 173.407 174.900 0.133 0.000 1.402 93 G CA -0.749 44.432 45.100 0.135 0.000 0.784 93 G HN 0.097 nan 8.290 nan 0.000 0.482 94 I N -2.262 118.353 120.570 0.076 0.000 2.686 94 I HA 0.810 4.980 4.170 -0.000 0.000 0.295 94 I C -1.025 175.156 176.117 0.107 0.000 1.114 94 I CA -1.379 59.971 61.300 0.083 0.000 1.038 94 I CB 2.286 40.302 38.000 0.027 0.000 1.238 94 I HN 0.290 nan 8.210 nan 0.000 0.420 95 V N 4.041 124.029 119.914 0.123 0.000 2.459 95 V HA 0.844 4.963 4.120 -0.000 0.000 0.295 95 V C 0.463 176.605 176.094 0.080 0.000 1.029 95 V CA -0.247 62.129 62.300 0.127 0.000 0.874 95 V CB 1.318 33.233 31.823 0.154 0.000 0.985 95 V HN 0.999 nan 8.190 nan 0.000 0.438 96 A N 3.489 126.328 122.820 0.031 0.000 2.313 96 A HA 1.007 5.327 4.320 -0.000 0.000 0.323 96 A C 0.218 177.831 177.584 0.049 0.000 1.133 96 A CA -0.071 51.981 52.037 0.026 0.000 0.847 96 A CB 1.701 20.681 19.000 -0.032 0.000 1.308 96 A HN 1.036 nan 8.150 nan 0.000 0.475 101 S N -1.126 114.609 115.700 0.058 0.000 3.081 101 S HA 0.686 5.156 4.470 -0.000 0.000 0.316 101 S C 0.266 175.006 174.600 0.234 0.000 1.089 101 S CA -0.023 58.225 58.200 0.080 0.000 0.897 101 S CB 0.906 64.132 63.200 0.043 0.000 1.358 101 S HN 0.083 nan 8.310 nan 0.000 0.678 102 K N 0.104 120.652 120.400 0.246 0.000 2.412 102 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 102 K C 1.635 178.418 176.600 0.306 0.000 1.275 102 K CA 0.731 57.267 56.287 0.416 0.000 0.910 102 K CB -0.833 31.826 32.500 0.265 0.000 1.346 102 K HN 0.738 nan 8.250 nan 0.000 0.490 103 Y N 1.496 121.849 120.300 0.088 0.000 2.490 103 Y HA 0.184 4.734 4.550 -0.001 0.000 0.285 103 Y C 1.844 177.728 175.900 -0.027 0.000 1.117 103 Y CA 0.512 58.624 58.100 0.020 0.000 1.262 103 Y CB 0.079 38.549 38.460 0.016 0.000 1.043 103 Y HN -0.148 nan 8.280 nan 0.000 0.553 104 Q N 1.088 120.499 119.800 -0.649 0.000 2.226 104 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 104 Q C 2.151 177.919 176.000 -0.387 0.000 0.975 104 Q CA 0.979 56.389 55.803 -0.655 0.000 0.866 104 Q CB -0.344 28.155 28.738 -0.398 0.000 0.915 104 Q HN 0.468 nan 8.270 nan 0.000 0.440 105 R N 1.383 121.679 120.500 -0.340 0.000 2.091 105 R HA -0.167 4.172 4.340 -0.000 0.000 0.238 105 R C 1.802 177.886 176.300 -0.359 0.000 1.136 105 R CA 1.626 57.458 56.100 -0.447 0.000 0.959 105 R CB -0.026 29.744 30.300 -0.883 0.000 0.856 105 R HN -0.022 nan 8.270 nan 0.000 0.437 106 K N 0.287 120.520 120.400 -0.277 0.000 2.217 106 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 106 K C 2.041 178.547 176.600 -0.157 0.000 1.051 106 K CA 0.965 57.144 56.287 -0.181 0.000 0.952 106 K CB -0.102 32.349 32.500 -0.081 0.000 0.736 106 K HN -0.040 nan 8.250 nan 0.000 0.453 107 R N -0.026 120.345 120.500 -0.214 0.000 2.075 107 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 107 R C 1.774 177.982 176.300 -0.153 0.000 1.126 107 R CA 1.191 57.180 56.100 -0.186 0.000 0.963 107 R CB -0.480 29.635 30.300 -0.309 0.000 0.858 107 R HN 0.152 nan 8.270 nan 0.000 0.435 108 I N 0.985 121.447 120.570 -0.180 0.000 2.252 108 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 108 I C 1.697 177.731 176.117 -0.138 0.000 1.102 108 I CA 1.502 62.713 61.300 -0.148 0.000 1.385 108 I CB -0.345 37.560 38.000 -0.159 0.000 1.064 108 I HN 0.225 nan 8.210 nan 0.000 0.414 109 E N -0.161 119.943 120.200 -0.161 0.000 2.265 109 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 109 E C 1.977 178.514 176.600 -0.106 0.000 0.996 109 E CA 0.782 57.094 56.400 -0.146 0.000 0.832 109 E CB -0.025 29.576 29.700 -0.164 0.000 0.756 109 E HN 0.244 nan 8.360 nan 0.000 0.491 110 K N 1.098 121.443 120.400 -0.092 0.000 1.973 110 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 110 K C 2.146 178.713 176.600 -0.056 0.000 1.045 110 K CA 1.647 57.896 56.287 -0.064 0.000 0.937 110 K CB -0.568 31.901 32.500 -0.052 0.000 0.721 110 K HN 0.126 nan 8.250 nan 0.000 0.438 111 V N -0.948 118.931 119.914 -0.058 0.000 2.407 111 V HA -0.099 4.020 4.120 -0.000 0.000 0.248 111 V C 2.205 178.270 176.094 -0.049 0.000 1.055 111 V CA 1.872 64.144 62.300 -0.047 0.000 1.049 111 V CB -1.429 30.366 31.823 -0.046 0.000 0.662 111 V HN 0.303 nan 8.190 nan 0.000 0.455 112 A N 0.541 123.322 122.820 -0.066 0.000 1.908 112 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 112 A C 2.425 179.972 177.584 -0.061 0.000 1.181 112 A CA 2.388 54.383 52.037 -0.070 0.000 0.627 112 A CB -0.622 18.316 19.000 -0.103 0.000 0.818 112 A HN 0.655 nan 8.150 nan 0.000 0.445 113 K N -0.147 120.217 120.400 -0.062 0.000 2.001 113 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 113 K C 1.742 178.321 176.600 -0.034 0.000 1.048 113 K CA 1.511 57.768 56.287 -0.049 0.000 0.932 113 K CB -0.193 32.277 32.500 -0.050 0.000 0.715 113 K HN 0.594 nan 8.250 nan 0.000 0.437 114 E N 0.271 120.452 120.200 -0.032 0.000 2.409 114 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 114 E C 1.243 177.832 176.600 -0.019 0.000 1.024 114 E CA 0.529 56.915 56.400 -0.023 0.000 0.861 114 E CB 0.135 29.822 29.700 -0.021 0.000 0.788 114 E HN 0.353 nan 8.360 nan 0.000 0.521 115 L N -0.417 120.793 121.223 -0.022 0.000 2.808 115 L HA 0.240 4.580 4.340 -0.000 0.000 0.246 115 L C 0.990 177.854 176.870 -0.011 0.000 1.153 115 L CA -0.093 54.738 54.840 -0.015 0.000 0.956 115 L CB 0.488 42.537 42.059 -0.017 0.000 1.270 115 L HN 0.164 nan 8.230 nan 0.000 0.528 116 G N 1.466 110.257 108.800 -0.015 0.000 2.283 116 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 116 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 116 G C -0.081 174.814 174.900 -0.007 0.000 1.029 116 G CA 0.334 45.428 45.100 -0.010 0.000 0.840 116 G HN 0.279 nan 8.290 nan 0.000 0.505 117 L N -0.496 120.715 121.223 -0.021 0.000 2.330 117 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 117 L C 0.529 177.358 176.870 -0.069 0.000 1.013 117 L CA -1.288 53.540 54.840 -0.020 0.000 0.816 117 L CB 1.261 43.313 42.059 -0.012 0.000 1.287 117 L HN 0.002 nan 8.230 nan 0.000 0.435 118 E N 1.071 121.221 120.200 -0.084 0.000 2.390 118 E HA 0.250 4.600 4.350 -0.000 0.000 0.261 118 E C -0.882 175.464 176.600 -0.422 0.000 1.076 118 E CA -0.137 56.113 56.400 -0.249 0.000 0.905 118 E CB 2.346 31.910 29.700 -0.226 0.000 0.984 118 E HN 0.234 nan 8.360 nan 0.000 0.427 119 V N 3.662 123.220 119.914 -0.593 0.000 2.577 119 V HA 0.348 4.467 4.120 -0.000 0.000 0.303 119 V C -1.854 173.862 176.094 -0.629 0.000 1.042 119 V CA -0.611 61.394 62.300 -0.492 0.000 0.872 119 V CB 0.711 32.367 31.823 -0.278 0.000 0.998 119 V HN 0.486 nan 8.190 nan 0.000 0.423 120 Y N 3.498 123.742 120.300 -0.094 0.000 2.328 120 Y HA 0.581 5.130 4.550 -0.001 0.000 0.333 120 Y C 0.687 176.434 175.900 -0.255 0.000 0.958 120 Y CA -0.701 57.303 58.100 -0.160 0.000 1.167 120 Y CB 2.199 40.592 38.460 -0.110 0.000 1.151 120 Y HN 0.563 nan 8.280 nan 0.000 0.470 121 T N 5.129 119.582 114.554 -0.168 0.000 3.427 121 T HA 0.236 4.585 4.350 -0.000 0.000 0.306 121 T C -1.711 172.851 174.700 -0.230 0.000 1.733 121 T CA -1.775 60.212 62.100 -0.188 0.000 1.599 121 T CB 0.116 68.860 68.868 -0.207 0.000 0.964 121 T HN 0.425 nan 8.240 nan 0.000 0.701 122 P HA 0.127 nan 4.420 nan 0.000 0.228 122 P C 0.341 177.544 177.300 -0.163 0.000 1.151 122 P CA 0.247 63.011 63.100 -0.560 0.000 0.770 122 P CB 0.119 30.949 31.700 -1.449 0.000 0.786 123 A N -0.825 121.947 122.820 -0.080 0.000 3.056 123 A HA 0.323 4.643 4.320 -0.000 0.000 0.328 123 A C 0.453 178.015 177.584 -0.037 0.000 1.233 123 A CA -0.848 51.092 52.037 -0.163 0.000 0.965 123 A CB -0.868 18.079 19.000 -0.088 0.000 1.123 123 A HN 0.284 nan 8.150 nan 0.000 0.502 124 W N 0.991 122.132 121.300 -0.266 0.000 4.467 124 W HA 0.212 4.872 4.660 -0.001 0.000 0.171 124 W C 0.997 177.410 176.519 -0.177 0.000 3.245 124 W CA 0.542 57.770 57.345 -0.196 0.000 1.578 124 W CB 0.073 29.446 29.460 -0.144 0.000 1.993 124 W HN 0.529 nan 8.180 nan 0.000 0.440 125 G N 2.931 111.570 108.800 -0.270 0.000 3.452 125 G HA2 0.224 4.184 3.960 -0.000 0.000 0.258 125 G HA3 0.224 4.184 3.960 -0.000 0.000 0.258 125 G C -0.096 174.671 174.900 -0.222 0.000 1.305 125 G CA -0.363 44.528 45.100 -0.348 0.000 1.514 125 G HN 0.001 nan 8.290 nan 0.000 0.593 126 R N 0.264 120.602 120.500 -0.270 0.000 2.428 126 R HA 0.207 4.547 4.340 -0.000 0.000 0.294 126 R C -0.804 175.390 176.300 -0.175 0.000 1.000 126 R CA -0.800 55.168 56.100 -0.220 0.000 0.960 126 R CB 1.253 31.355 30.300 -0.331 0.000 1.076 126 R HN 0.190 nan 8.270 nan 0.000 0.475 127 D N 1.977 122.318 120.400 -0.097 0.000 2.434 127 D HA 0.032 4.671 4.640 -0.000 0.000 0.252 127 D C 1.033 177.323 176.300 -0.017 0.000 1.185 127 D CA 0.333 54.294 54.000 -0.065 0.000 0.886 127 D CB 1.176 41.950 40.800 -0.043 0.000 1.148 127 D HN 0.561 nan 8.370 nan 0.000 0.483 128 A N 5.676 128.487 122.820 -0.014 0.000 1.863 128 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 128 A C 1.984 179.605 177.584 0.062 0.000 1.233 128 A CA 2.027 54.107 52.037 0.072 0.000 0.655 128 A CB -0.577 18.401 19.000 -0.037 0.000 0.839 128 A HN 0.768 nan 8.150 nan 0.000 0.454 129 K N -0.872 119.525 120.400 -0.005 0.000 2.034 129 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 129 K C 2.207 178.810 176.600 0.004 0.000 1.051 129 K CA 1.842 58.126 56.287 -0.005 0.000 0.931 129 K CB -0.312 32.175 32.500 -0.022 0.000 0.715 129 K HN 0.742 nan 8.250 nan 0.000 0.446 130 E N 0.525 120.731 120.200 0.010 0.000 2.058 130 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 130 E C 0.825 177.446 176.600 0.036 0.000 0.997 130 E CA 0.634 57.043 56.400 0.015 0.000 0.801 130 E CB -0.127 29.581 29.700 0.013 0.000 0.746 130 E HN 0.290 nan 8.360 nan 0.000 0.450 134 E N 1.851 121.969 120.200 -0.138 0.000 2.072 134 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 134 E C 1.668 178.118 176.600 -0.250 0.000 0.985 134 E CA 1.033 57.358 56.400 -0.125 0.000 0.801 134 E CB 0.118 29.781 29.700 -0.063 0.000 0.750 134 E HN 0.208 nan 8.360 nan 0.000 0.452 135 L N 0.728 121.673 121.223 -0.464 0.000 2.042 135 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 135 L C 2.623 179.274 176.870 -0.364 0.000 1.076 135 L CA 0.933 55.328 54.840 -0.742 0.000 0.749 135 L CB -0.501 41.034 42.059 -0.874 0.000 0.893 135 L HN 0.264 nan 8.230 nan 0.000 0.432 136 L N -0.383 120.716 121.223 -0.206 0.000 2.083 136 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 136 L C 2.385 179.230 176.870 -0.042 0.000 1.083 136 L CA 0.976 55.767 54.840 -0.082 0.000 0.752 136 L CB -0.685 41.332 42.059 -0.069 0.000 0.899 136 L HN 0.387 nan 8.230 nan 0.000 0.433 137 N N 0.486 119.153 118.700 -0.055 0.000 2.142 137 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 137 N C 1.859 177.369 175.510 0.001 0.000 1.023 137 N CA 1.113 54.152 53.050 -0.019 0.000 0.852 137 N CB -0.209 38.271 38.487 -0.011 0.000 0.998 137 N HN 0.332 nan 8.380 nan 0.000 0.424 138 L N 0.405 121.624 121.223 -0.007 0.000 2.633 138 L HA 0.020 4.360 4.340 -0.000 0.000 0.235 138 L C 0.892 177.825 176.870 0.105 0.000 1.163 138 L CA 0.370 55.227 54.840 0.028 0.000 0.859 138 L CB -0.802 41.242 42.059 -0.025 0.000 0.973 138 L HN 0.220 nan 8.230 nan 0.000 0.451 139 G N 0.124 108.984 108.800 0.100 0.000 2.256 139 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.272 139 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.272 139 G C -0.018 174.920 174.900 0.063 0.000 1.076 139 G CA -0.456 44.674 45.100 0.049 0.000 0.882 139 G HN 0.239 nan 8.290 nan 0.000 0.497 140 F N 0.299 120.142 119.950 -0.179 0.000 2.412 140 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 140 F C 1.146 176.848 175.800 -0.162 0.000 1.102 140 F CA -0.484 57.395 58.000 -0.202 0.000 1.196 140 F CB 1.034 39.921 39.000 -0.188 0.000 1.144 140 F HN -0.191 nan 8.300 nan 0.000 0.541 141 K N 5.975 126.336 120.400 -0.064 0.000 2.347 141 K HA 0.461 4.781 4.320 -0.000 0.000 0.262 141 K C -0.498 176.079 176.600 -0.038 0.000 1.052 141 K CA -0.096 56.160 56.287 -0.051 0.000 0.946 141 K CB 1.277 33.725 32.500 -0.086 0.000 1.220 141 K HN 0.564 nan 8.250 nan 0.000 0.450 145 V N 0.260 120.282 119.914 0.179 0.000 3.427 145 V HA 0.871 4.991 4.120 -0.000 0.000 0.305 145 V C 0.650 176.822 176.094 0.130 0.000 1.412 145 V CA 0.700 63.083 62.300 0.139 0.000 1.086 145 V CB 0.617 32.520 31.823 0.133 0.000 0.964 145 V HN 1.298 nan 8.190 nan 0.000 0.439 146 G N 0.229 109.124 108.800 0.158 0.000 2.717 146 G HA2 0.567 4.527 3.960 -0.000 0.000 0.300 146 G HA3 0.567 4.527 3.960 -0.000 0.000 0.300 146 G C -1.267 173.741 174.900 0.180 0.000 1.424 146 G CA 0.144 45.335 45.100 0.151 0.000 1.033 146 G HN 0.964 nan 8.290 nan 0.000 0.577 147 V N -1.080 118.931 119.914 0.161 0.000 3.019 147 V HA 0.966 5.086 4.120 -0.000 0.000 0.317 147 V C 0.385 176.548 176.094 0.115 0.000 1.094 147 V CA -0.609 61.778 62.300 0.146 0.000 1.000 147 V CB 2.034 33.926 31.823 0.116 0.000 1.060 147 V HN 1.538 nan 8.190 nan 0.000 0.443 148 S N 0.683 116.419 115.700 0.059 0.000 2.600 148 S HA 0.620 5.090 4.470 -0.000 0.000 0.167 148 S C -0.627 173.934 174.600 -0.065 0.000 0.832 148 S CA 0.341 58.531 58.200 -0.016 0.000 0.927 148 S CB -0.655 62.544 63.200 -0.002 0.000 1.678 148 S HN 2.248 nan 8.310 nan 0.000 0.554 149 A N 0.840 123.601 122.820 -0.100 0.000 2.465 149 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 149 A C -0.353 177.145 177.584 -0.144 0.000 1.041 149 A CA -0.473 51.512 52.037 -0.087 0.000 0.718 149 A CB 0.550 19.539 19.000 -0.019 0.000 1.266 149 A HN 0.446 nan 8.150 nan 0.000 0.403 150 Y N 1.647 121.944 120.300 -0.005 0.000 2.716 150 Y HA -0.038 4.512 4.550 0.000 0.000 0.302 150 Y C 2.120 177.878 175.900 -0.237 0.000 1.160 150 Y CA 1.898 59.974 58.100 -0.039 0.000 1.362 150 Y CB 0.178 38.639 38.460 0.002 0.000 0.988 150 Y HN 0.780 nan 8.280 nan 0.000 0.546 151 G N -1.046 107.630 108.800 -0.207 0.000 2.939 151 G HA2 0.236 4.196 3.960 -0.000 0.000 0.210 151 G HA3 0.236 4.196 3.960 -0.000 0.000 0.210 151 G C 0.354 175.019 174.900 -0.392 0.000 1.160 151 G CA 0.044 44.798 45.100 -0.577 0.000 0.770 151 G HN 0.177 nan 8.290 nan 0.000 0.543 152 L N -0.236 120.828 121.223 -0.264 0.000 2.211 152 L HA 0.638 4.978 4.340 -0.000 0.000 0.259 152 L C -0.490 176.338 176.870 -0.071 0.000 1.031 152 L CA -1.148 53.531 54.840 -0.269 0.000 0.877 152 L CB 1.976 43.739 42.059 -0.495 0.000 1.457 152 L HN 0.143 nan 8.230 nan 0.000 0.466 153 D N -1.264 119.101 120.400 -0.059 0.000 2.946 153 D HA 0.063 4.703 4.640 -0.000 0.000 0.337 153 D C 0.049 175.882 176.300 -0.779 0.000 1.332 153 D CA -0.351 53.407 54.000 -0.404 0.000 0.935 153 D CB 0.780 41.334 40.800 -0.409 0.000 1.440 153 D HN 0.538 nan 8.370 nan 0.000 0.540 154 E N 0.069 119.270 120.200 -1.664 0.000 2.268 154 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 154 E C 1.708 178.038 176.600 -0.450 0.000 0.995 154 E CA 1.972 57.700 56.400 -1.119 0.000 0.836 154 E CB -0.467 28.631 29.700 -1.003 0.000 0.763 154 E HN 0.360 nan 8.360 nan 0.000 0.491 155 S N -0.194 115.282 115.700 -0.373 0.000 2.382 155 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 155 S C 1.721 176.186 174.600 -0.224 0.000 1.027 155 S CA 0.843 58.889 58.200 -0.258 0.000 0.991 155 S CB -1.020 62.020 63.200 -0.267 0.000 0.823 155 S HN 0.511 nan 8.310 nan 0.000 0.469 156 W N 1.813 122.963 121.300 -0.249 0.000 2.374 156 W HA 0.290 4.949 4.660 -0.001 0.000 0.288 156 W C 0.585 177.007 176.519 -0.161 0.000 1.218 156 W CA -0.164 57.061 57.345 -0.201 0.000 1.245 156 W CB -0.526 28.802 29.460 -0.219 0.000 1.126 156 W HN 0.197 nan 8.180 nan 0.000 0.545 157 L N 1.576 122.830 121.223 0.051 0.000 2.698 157 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 157 L C 1.415 178.292 176.870 0.011 0.000 1.154 157 L CA 1.166 56.027 54.840 0.035 0.000 0.964 157 L CB -0.666 41.399 42.059 0.010 0.000 1.272 157 L HN 0.397 nan 8.230 nan 0.000 0.483 158 G N 2.289 111.111 108.800 0.036 0.000 2.179 158 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 158 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 158 G C 0.347 175.247 174.900 -0.001 0.000 0.990 158 G CA -0.506 44.608 45.100 0.023 0.000 0.646 158 G HN 0.525 nan 8.290 nan 0.000 0.517 159 R N 0.663 121.149 120.500 -0.024 0.000 2.404 159 R HA 0.541 4.881 4.340 -0.000 0.000 0.291 159 R C 0.294 176.578 176.300 -0.027 0.000 1.025 159 R CA -0.740 55.316 56.100 -0.074 0.000 0.991 159 R CB 0.305 30.482 30.300 -0.206 0.000 1.053 159 R HN 0.099 nan 8.270 nan 0.000 0.479 160 I N 5.363 125.912 120.570 -0.035 0.000 2.529 160 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 160 I C 0.612 176.718 176.117 -0.019 0.000 1.082 160 I CA -0.274 61.020 61.300 -0.010 0.000 1.406 160 I CB 0.685 38.677 38.000 -0.014 0.000 1.405 160 I HN 0.471 nan 8.210 nan 0.000 0.548 161 L N 6.727 127.956 121.223 0.010 0.000 2.334 161 L HA 0.120 4.460 4.340 -0.000 0.000 0.286 161 L C 0.117 176.988 176.870 0.001 0.000 1.108 161 L CA -0.419 54.432 54.840 0.019 0.000 0.875 161 L CB -0.240 41.840 42.059 0.034 0.000 1.246 161 L HN 0.645 nan 8.230 nan 0.000 0.439 162 D N 0.494 120.886 120.400 -0.014 0.000 2.589 162 D HA 0.198 4.838 4.640 -0.000 0.000 0.268 162 D C 0.873 177.165 176.300 -0.013 0.000 1.182 162 D CA -0.696 53.293 54.000 -0.019 0.000 1.087 162 D CB 0.567 41.349 40.800 -0.029 0.000 1.186 162 D HN 0.092 nan 8.370 nan 0.000 0.620 163 E N 0.114 120.304 120.200 -0.017 0.000 2.038 163 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 163 E C 1.948 178.545 176.600 -0.006 0.000 1.000 163 E CA 1.566 57.958 56.400 -0.012 0.000 0.803 163 E CB -0.922 28.769 29.700 -0.015 0.000 0.750 163 E HN 0.433 nan 8.360 nan 0.000 0.448 164 S N 0.948 116.637 115.700 -0.017 0.000 2.374 164 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 164 S C 2.144 176.741 174.600 -0.006 0.000 1.037 164 S CA 1.782 59.969 58.200 -0.021 0.000 1.024 164 S CB -0.230 62.941 63.200 -0.048 0.000 0.861 164 S HN 0.340 nan 8.310 nan 0.000 0.456 165 A N 1.216 124.030 122.820 -0.009 0.000 1.933 165 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 165 A C 2.318 179.999 177.584 0.162 0.000 1.175 165 A CA 1.401 53.471 52.037 0.054 0.000 0.628 165 A CB -0.808 18.212 19.000 0.034 0.000 0.814 165 A HN 0.606 nan 8.150 nan 0.000 0.444 166 L N -0.958 120.314 121.223 0.082 0.000 2.017 166 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 166 L C 2.630 179.544 176.870 0.074 0.000 1.073 166 L CA 1.971 56.852 54.840 0.068 0.000 0.745 166 L CB -0.313 41.761 42.059 0.024 0.000 0.894 166 L HN 0.370 nan 8.230 nan 0.000 0.432 167 E N 0.342 120.577 120.200 0.059 0.000 2.033 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 167 E C 1.970 178.623 176.600 0.088 0.000 1.011 167 E CA 1.865 58.298 56.400 0.054 0.000 0.815 167 E CB -0.107 29.614 29.700 0.035 0.000 0.755 167 E HN 0.452 nan 8.360 nan 0.000 0.451 168 E N -0.105 120.174 120.200 0.132 0.000 2.070 168 E HA -0.224 4.125 4.350 -0.000 0.000 0.197 168 E C 2.246 178.968 176.600 0.204 0.000 1.004 168 E CA 1.203 57.725 56.400 0.204 0.000 0.805 168 E CB -0.285 29.604 29.700 0.315 0.000 0.744 168 E HN 0.249 nan 8.360 nan 0.000 0.451 169 L N 0.690 122.024 121.223 0.184 0.000 2.127 169 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 169 L C 2.381 179.280 176.870 0.048 0.000 1.089 169 L CA 0.778 55.641 54.840 0.039 0.000 0.757 169 L CB -0.257 41.797 42.059 -0.009 0.000 0.899 169 L HN 0.202 nan 8.230 nan 0.000 0.434 170 I N -1.029 119.575 120.570 0.057 0.000 2.286 170 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 170 I C 2.417 178.559 176.117 0.042 0.000 1.104 170 I CA 1.270 62.590 61.300 0.034 0.000 1.397 170 I CB -0.404 37.611 38.000 0.025 0.000 1.072 170 I HN 0.228 nan 8.210 nan 0.000 0.417 171 T N 1.582 116.176 114.554 0.065 0.000 2.701 171 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 171 T C 1.943 176.703 174.700 0.101 0.000 1.040 171 T CA 1.146 63.288 62.100 0.069 0.000 1.147 171 T CB -0.371 68.546 68.868 0.083 0.000 0.865 171 T HN 0.226 nan 8.240 nan 0.000 0.426 172 L N 1.789 123.107 121.223 0.157 0.000 2.261 172 L HA -0.114 4.226 4.340 -0.000 0.000 0.216 172 L C 2.619 179.624 176.870 0.226 0.000 1.114 172 L CA 0.849 55.852 54.840 0.272 0.000 0.777 172 L CB -0.665 41.497 42.059 0.171 0.000 0.910 172 L HN 0.295 nan 8.230 nan 0.000 0.440 173 N N 0.815 119.577 118.700 0.104 0.000 2.290 173 N HA -0.154 4.586 4.740 -0.000 0.000 0.179 173 N C 1.498 177.025 175.510 0.027 0.000 1.016 173 N CA 1.047 54.132 53.050 0.059 0.000 0.871 173 N CB 0.186 38.679 38.487 0.010 0.000 0.987 173 N HN 0.407 nan 8.380 nan 0.000 0.431 174 E N -0.146 120.061 120.200 0.012 0.000 2.516 174 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 174 E C 1.079 177.644 176.600 -0.058 0.000 1.069 174 E CA 0.496 56.884 56.400 -0.020 0.000 0.876 174 E CB 0.431 30.122 29.700 -0.016 0.000 0.843 174 E HN 0.384 nan 8.360 nan 0.000 0.530 175 K N -0.856 119.493 120.400 -0.084 0.000 2.448 175 K HA 0.100 4.420 4.320 -0.000 0.000 0.220 175 K C 1.000 177.421 176.600 -0.298 0.000 1.259 175 K CA 0.081 56.203 56.287 -0.276 0.000 0.810 175 K CB 0.123 32.311 32.500 -0.521 0.000 1.540 175 K HN 0.004 nan 8.250 nan 0.000 0.434 176 Y N 1.445 121.760 120.300 0.026 0.000 2.490 176 Y HA 0.203 4.753 4.550 0.000 0.000 0.281 176 Y C -0.103 175.815 175.900 0.031 0.000 1.174 176 Y CA -0.166 57.957 58.100 0.037 0.000 1.295 176 Y CB 0.150 38.647 38.460 0.061 0.000 1.062 176 Y HN -0.007 nan 8.280 nan 0.000 0.522 177 K N 0.492 120.969 120.400 0.127 0.000 3.244 177 K HA -0.137 4.183 4.320 -0.000 0.000 0.270 177 K C -0.915 175.742 176.600 0.095 0.000 1.016 177 K CA 0.605 56.937 56.287 0.075 0.000 0.754 177 K CB -1.703 30.826 32.500 0.049 0.000 1.326 177 K HN 0.257 nan 8.250 nan 0.000 0.465 178 V N -0.220 119.761 119.914 0.111 0.000 2.385 178 V HA 0.361 4.481 4.120 -0.000 0.000 0.269 178 V C 0.811 176.961 176.094 0.093 0.000 1.043 178 V CA -0.874 61.487 62.300 0.102 0.000 0.906 178 V CB 1.425 33.291 31.823 0.072 0.000 0.995 178 V HN 0.381 nan 8.190 nan 0.000 0.467 179 H N 3.768 122.848 119.070 0.016 0.000 3.187 179 H HA -0.000 4.556 4.556 0.000 0.000 0.286 179 H C 1.092 176.441 175.328 0.036 0.000 0.944 179 H CA 1.520 57.565 56.048 -0.005 0.000 1.429 179 H CB 1.725 31.453 29.762 -0.057 0.000 1.483 179 H HN 0.779 nan 8.280 nan 0.000 0.555 180 V N 4.994 124.954 119.914 0.078 0.000 2.720 180 V HA -0.186 3.934 4.120 -0.000 0.000 0.256 180 V C 1.781 178.063 176.094 0.313 0.000 1.082 180 V CA 2.190 64.590 62.300 0.168 0.000 1.101 180 V CB -0.579 31.271 31.823 0.046 0.000 0.693 180 V HN 0.832 nan 8.190 nan 0.000 0.479 181 A N -1.159 121.902 122.820 0.402 0.000 2.345 181 A HA 0.514 4.834 4.320 -0.000 0.000 0.225 181 A C 1.876 179.334 177.584 -0.209 0.000 1.243 181 A CA 0.862 53.027 52.037 0.213 0.000 0.875 181 A CB -0.370 18.800 19.000 0.284 0.000 0.929 181 A HN 1.503 nan 8.150 nan 0.000 0.502 182 G N -0.539 107.991 108.800 -0.451 0.000 2.179 182 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 182 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 182 G C 0.061 174.565 174.900 -0.661 0.000 0.977 182 G CA 0.402 44.785 45.100 -1.194 0.000 0.641 182 G HN 0.519 nan 8.290 nan 0.000 0.533 183 E N 0.075 119.849 120.200 -0.711 0.000 2.529 183 E HA 0.425 4.775 4.350 -0.000 0.000 0.259 183 E C 1.272 177.620 176.600 -0.420 0.000 0.966 183 E CA 1.717 57.691 56.400 -0.710 0.000 0.937 183 E CB 0.179 29.127 29.700 -1.253 0.000 0.923 183 E HN 1.608 nan 8.360 nan 0.000 0.468 184 G N 2.318 110.970 108.800 -0.248 0.000 2.131 184 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.201 184 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.201 184 G C 0.882 175.726 174.900 -0.093 0.000 1.000 184 G CA 0.223 45.249 45.100 -0.123 0.000 0.680 184 G HN 1.336 nan 8.290 nan 0.000 0.514 185 G N -0.700 108.023 108.800 -0.127 0.000 2.184 185 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.264 185 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.264 185 G C 1.153 176.005 174.900 -0.080 0.000 0.975 185 G CA 1.278 46.326 45.100 -0.087 0.000 0.642 185 G HN 0.825 nan 8.290 nan 0.000 0.536 186 E N -0.770 119.357 120.200 -0.121 0.000 2.108 186 E HA -0.110 4.239 4.350 -0.000 0.000 0.203 186 E C 1.160 177.814 176.600 0.089 0.000 1.022 186 E CA 2.017 58.395 56.400 -0.037 0.000 0.823 186 E CB -0.296 29.367 29.700 -0.062 0.000 0.744 186 E HN 1.240 nan 8.360 nan 0.000 0.456 187 F N -2.154 117.765 119.950 -0.052 0.000 2.719 187 F HA 0.569 5.095 4.527 -0.001 0.000 0.309 187 F C -0.752 175.046 175.800 -0.003 0.000 1.138 187 F CA -1.257 56.722 58.000 -0.034 0.000 0.943 187 F CB 1.324 40.283 39.000 -0.069 0.000 1.304 187 F HN -0.278 nan 8.300 nan 0.000 0.445 188 E N 0.528 120.901 120.200 0.288 0.000 2.232 188 E HA 0.759 5.109 4.350 -0.000 0.000 0.264 188 E C -1.224 175.565 176.600 0.315 0.000 0.973 188 E CA -0.744 55.774 56.400 0.198 0.000 0.849 188 E CB 2.221 32.002 29.700 0.136 0.000 1.198 188 E HN 0.893 nan 8.360 nan 0.000 0.407 189 T N -0.915 113.788 114.554 0.247 0.000 2.883 189 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 189 T C -1.218 173.657 174.700 0.290 0.000 1.117 189 T CA -0.772 61.488 62.100 0.267 0.000 1.006 189 T CB 1.101 70.121 68.868 0.253 0.000 1.191 189 T HN 0.349 nan 8.240 nan 0.000 0.508 190 F N 1.462 121.475 119.950 0.106 0.000 2.617 190 F HA 0.566 5.094 4.527 0.001 0.000 0.325 190 F C -1.205 174.659 175.800 0.107 0.000 1.179 190 F CA -1.273 56.785 58.000 0.097 0.000 0.965 190 F CB 1.518 40.574 39.000 0.093 0.000 1.232 190 F HN 0.569 nan 8.300 nan 0.000 0.461 191 V N 8.231 127.849 119.914 -0.494 0.000 2.415 191 V HA 0.073 4.192 4.120 -0.000 0.000 0.267 191 V C 1.090 176.841 176.094 -0.571 0.000 1.042 191 V CA 0.162 62.224 62.300 -0.397 0.000 1.000 191 V CB 0.714 32.377 31.823 -0.267 0.000 1.015 191 V HN 0.903 nan 8.190 nan 0.000 0.478 192 L N 2.358 123.397 121.223 -0.306 0.000 2.162 192 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 192 L C 0.861 177.754 176.870 0.038 0.000 1.086 192 L CA 1.012 55.802 54.840 -0.084 0.000 0.778 192 L CB 0.111 42.188 42.059 0.030 0.000 0.928 192 L HN 0.690 nan 8.230 nan 0.000 0.446 196 L N -0.334 120.936 121.223 0.078 0.000 2.240 196 L HA 0.224 4.563 4.340 -0.000 0.000 0.211 196 L C 1.100 178.159 176.870 0.315 0.000 1.106 196 L CA 0.315 55.275 54.840 0.200 0.000 0.793 196 L CB -0.327 41.865 42.059 0.223 0.000 0.927 196 L HN -0.044 nan 8.230 nan 0.000 0.446 197 F N 1.301 121.264 119.950 0.020 0.000 2.602 197 F HA -0.098 4.429 4.527 0.001 0.000 0.385 197 F C 1.514 177.389 175.800 0.126 0.000 1.063 197 F CA -0.107 57.925 58.000 0.053 0.000 1.233 197 F CB 0.532 39.538 39.000 0.011 0.000 1.067 197 F HN -0.017 nan 8.300 nan 0.000 0.564 198 K N 3.327 123.876 120.400 0.248 0.000 2.365 198 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 198 K C -0.811 175.682 176.600 -0.178 0.000 1.042 198 K CA 0.715 57.024 56.287 0.037 0.000 0.987 198 K CB 0.292 32.686 32.500 -0.176 0.000 0.779 198 K HN 0.444 nan 8.250 nan 0.000 0.484 199 Y N 0.299 120.681 120.300 0.137 0.000 2.545 199 Y HA 0.275 4.826 4.550 0.002 0.000 0.348 199 Y C -0.267 175.721 175.900 0.146 0.000 1.002 199 Y CA -1.274 56.888 58.100 0.102 0.000 1.039 199 Y CB 1.488 39.962 38.460 0.024 0.000 1.271 199 Y HN -0.314 nan 8.280 nan 0.000 0.467 200 K N 3.288 123.857 120.400 0.280 0.000 2.156 200 K HA 0.571 4.891 4.320 -0.000 0.000 0.271 200 K C -1.122 175.568 176.600 0.149 0.000 0.995 200 K CA -0.297 56.120 56.287 0.216 0.000 0.890 200 K CB 0.675 33.250 32.500 0.125 0.000 1.073 200 K HN 0.730 nan 8.250 nan 0.000 0.454 201 I N 3.731 124.393 120.570 0.153 0.000 2.385 201 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 201 I C -0.563 175.556 176.117 0.003 0.000 0.988 201 I CA -1.118 60.231 61.300 0.081 0.000 1.265 201 I CB 1.796 39.919 38.000 0.205 0.000 1.388 201 I HN 0.257 nan 8.210 nan 0.000 0.480 202 V N 6.587 126.401 119.914 -0.166 0.000 2.525 202 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 202 V C -0.067 175.966 176.094 -0.103 0.000 1.034 202 V CA -0.734 61.458 62.300 -0.181 0.000 0.863 202 V CB 1.989 33.587 31.823 -0.375 0.000 0.999 202 V HN 0.396 nan 8.190 nan 0.000 0.423 203 V N 4.423 124.352 119.914 0.024 0.000 2.488 203 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 203 V C 0.681 176.817 176.094 0.070 0.000 1.046 203 V CA 0.123 62.457 62.300 0.057 0.000 0.986 203 V CB 1.143 33.008 31.823 0.070 0.000 0.989 203 V HN 0.923 nan 8.190 nan 0.000 0.475 204 D N 3.073 123.527 120.400 0.090 0.000 2.338 204 D HA 0.091 4.730 4.640 -0.000 0.000 0.224 204 D C 0.737 177.070 176.300 0.055 0.000 0.967 204 D CA 0.605 54.663 54.000 0.097 0.000 0.896 204 D CB 0.832 41.711 40.800 0.133 0.000 1.028 204 D HN 0.443 nan 8.370 nan 0.000 0.493 205 K N 0.549 120.974 120.400 0.042 0.000 2.426 205 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 205 K C -1.761 174.848 176.600 0.016 0.000 0.936 205 K CA -0.496 55.805 56.287 0.024 0.000 0.801 205 K CB 2.252 34.763 32.500 0.017 0.000 1.139 205 K HN -0.074 nan 8.250 nan 0.000 0.424 206 A N 4.125 126.953 122.820 0.013 0.000 2.359 206 A HA 0.461 4.781 4.320 -0.000 0.000 0.303 206 A C -1.447 176.143 177.584 0.009 0.000 1.066 206 A CA -0.757 51.286 52.037 0.010 0.000 0.730 206 A CB 1.199 20.207 19.000 0.014 0.000 1.211 206 A HN 0.677 nan 8.150 nan 0.000 0.439 207 K N 2.957 123.363 120.400 0.010 0.000 2.483 207 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 207 K C -0.803 175.813 176.600 0.027 0.000 0.961 207 K CA -0.436 55.860 56.287 0.015 0.000 0.873 207 K CB 0.766 33.270 32.500 0.007 0.000 1.107 207 K HN 0.764 nan 8.250 nan 0.000 0.432 208 K N 2.184 122.607 120.400 0.038 0.000 2.206 208 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 208 K C -0.936 175.719 176.600 0.092 0.000 0.967 208 K CA -0.967 55.357 56.287 0.062 0.000 0.844 208 K CB 2.094 34.626 32.500 0.054 0.000 1.099 208 K HN 0.211 nan 8.250 nan 0.000 0.441 209 V N 5.272 125.252 119.914 0.111 0.000 2.293 209 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 209 V C -1.447 174.765 176.094 0.197 0.000 1.021 209 V CA -0.490 61.885 62.300 0.125 0.000 0.815 209 V CB -0.085 31.784 31.823 0.077 0.000 1.025 209 V HN 0.848 nan 8.190 nan 0.000 0.448 210 W N 5.081 126.387 121.300 0.010 0.000 2.497 210 W HA 0.712 5.372 4.660 -0.001 0.000 0.359 210 W C -0.382 176.139 176.519 0.002 0.000 1.131 210 W CA -0.726 56.622 57.345 0.006 0.000 1.280 210 W CB 1.767 31.232 29.460 0.009 0.000 1.319 210 W HN 0.572 nan 8.180 nan 0.000 0.626 211 E N 4.808 124.543 120.200 -0.775 0.000 2.185 211 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 211 E C -1.802 174.018 176.600 -1.301 0.000 0.879 211 E CA -2.550 53.418 56.400 -0.720 0.000 0.756 211 E CB 2.148 31.578 29.700 -0.451 0.000 1.152 211 E HN 0.059 nan 8.360 nan 0.000 0.416 212 P HA -0.199 nan 4.420 nan 0.000 0.213 212 P C 1.436 178.474 177.300 -0.438 0.000 1.170 212 P CA 1.581 64.234 63.100 -0.745 0.000 0.893 212 P CB -0.233 31.323 31.700 -0.241 0.000 0.784 213 C N -0.546 118.603 119.300 -0.252 0.000 2.363 213 C HA -0.122 4.338 4.460 -0.000 0.000 0.274 213 C C 2.286 177.251 174.990 -0.041 0.000 1.183 213 C CA 1.769 60.724 59.018 -0.106 0.000 1.771 213 C CB -2.508 25.184 27.740 -0.080 0.000 2.059 213 C HN 0.421 nan 8.230 nan 0.000 0.455 214 T N -2.551 111.903 114.554 -0.166 0.000 2.861 214 T HA 0.438 4.788 4.350 -0.000 0.000 0.265 214 T C 0.901 175.339 174.700 -0.438 0.000 1.104 214 T CA 0.587 62.597 62.100 -0.150 0.000 0.987 214 T CB 0.767 69.544 68.868 -0.151 0.000 2.051 214 T HN 0.417 nan 8.240 nan 0.000 0.570 215 S N -0.858 114.518 115.700 -0.539 0.000 2.666 215 S HA 0.303 4.773 4.470 -0.000 0.000 0.239 215 S C 0.321 174.868 174.600 -0.087 0.000 1.031 215 S CA -0.469 57.553 58.200 -0.297 0.000 1.015 215 S CB -0.415 62.512 63.200 -0.456 0.000 0.981 215 S HN 0.651 nan 8.310 nan 0.000 0.547 216 S N 2.226 117.796 115.700 -0.217 0.000 2.670 216 S HA 0.449 4.919 4.470 -0.000 0.000 0.308 216 S C 0.410 175.001 174.600 -0.015 0.000 1.232 216 S CA 0.385 58.526 58.200 -0.098 0.000 1.126 216 S CB 0.276 63.405 63.200 -0.119 0.000 0.897 216 S HN 0.659 nan 8.310 nan 0.000 0.508 217 G N 1.962 110.891 108.800 0.215 0.000 2.694 217 G HA2 0.725 4.685 3.960 -0.000 0.000 0.290 217 G HA3 0.725 4.685 3.960 -0.000 0.000 0.290 217 G C -1.324 173.703 174.900 0.212 0.000 1.386 217 G CA -0.845 44.494 45.100 0.399 0.000 0.872 217 G HN 0.555 nan 8.290 nan 0.000 0.475 218 K N -0.261 120.250 120.400 0.186 0.000 2.580 218 K HA 0.408 4.727 4.320 -0.000 0.000 0.258 218 K C -2.149 174.509 176.600 0.098 0.000 0.936 218 K CA -0.744 55.615 56.287 0.121 0.000 0.852 218 K CB 2.110 34.667 32.500 0.095 0.000 1.329 218 K HN 0.469 nan 8.250 nan 0.000 0.430 219 L N 5.960 127.229 121.223 0.077 0.000 2.272 219 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 219 L C -1.172 175.715 176.870 0.028 0.000 1.032 219 L CA -0.221 54.650 54.840 0.052 0.000 0.810 219 L CB 1.062 43.151 42.059 0.050 0.000 1.205 219 L HN 0.601 nan 8.230 nan 0.000 0.422 220 I N 6.473 127.055 120.570 0.020 0.000 2.312 220 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 220 I C -0.307 175.800 176.117 -0.016 0.000 1.008 220 I CA -0.660 60.640 61.300 0.001 0.000 1.226 220 I CB 1.166 39.173 38.000 0.010 0.000 1.371 220 I HN 0.400 nan 8.210 nan 0.000 0.468 221 I N 6.902 127.443 120.570 -0.048 0.000 2.421 221 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 221 I C 1.234 177.331 176.117 -0.034 0.000 1.089 221 I CA 0.428 61.696 61.300 -0.053 0.000 1.354 221 I CB 0.201 38.127 38.000 -0.122 0.000 1.413 221 I HN 0.721 nan 8.210 nan 0.000 0.513 222 E N 4.434 124.625 120.200 -0.015 0.000 2.216 222 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 222 E C -0.061 176.539 176.600 0.000 0.000 0.973 222 E CA 0.530 56.924 56.400 -0.010 0.000 0.851 222 E CB 0.504 30.198 29.700 -0.010 0.000 0.804 222 E HN 0.630 nan 8.360 nan 0.000 0.477 223 E N -0.289 119.918 120.200 0.013 0.000 2.290 223 E HA 0.609 4.959 4.350 -0.000 0.000 0.274 223 E C -1.584 175.051 176.600 0.059 0.000 0.889 223 E CA -0.521 55.900 56.400 0.035 0.000 0.760 223 E CB 2.372 32.096 29.700 0.040 0.000 1.206 223 E HN 0.119 nan 8.360 nan 0.000 0.419 224 A N 2.801 125.668 122.820 0.079 0.000 2.606 224 A HA 0.726 5.046 4.320 -0.000 0.000 0.293 224 A C -1.572 176.096 177.584 0.139 0.000 1.082 224 A CA -0.782 51.310 52.037 0.092 0.000 0.685 224 A CB 1.511 20.541 19.000 0.050 0.000 1.284 224 A HN 0.717 nan 8.150 nan 0.000 0.408 225 H N -0.264 118.837 119.070 0.052 0.000 2.990 225 H HA 0.719 5.274 4.556 -0.001 0.000 0.343 225 H C -1.938 173.421 175.328 0.052 0.000 1.270 225 H CA -1.001 55.068 56.048 0.035 0.000 1.118 225 H CB 0.863 30.641 29.762 0.025 0.000 1.861 225 H HN 0.566 nan 8.280 nan 0.000 0.544 226 L N 1.066 122.325 121.223 0.060 0.000 2.322 226 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 226 L C 0.056 177.045 176.870 0.199 0.000 1.036 226 L CA -0.476 54.385 54.840 0.035 0.000 0.807 226 L CB 1.514 43.528 42.059 -0.075 0.000 1.226 226 L HN 0.565 nan 8.230 nan 0.000 0.433 227 E N 1.367 121.691 120.200 0.207 0.000 2.199 227 E HA 0.314 4.664 4.350 -0.000 0.000 0.265 227 E C -0.969 175.806 176.600 0.291 0.000 0.882 227 E CA -0.521 56.032 56.400 0.256 0.000 0.759 227 E CB 2.173 31.993 29.700 0.199 0.000 1.148 227 E HN 0.543 nan 8.360 nan 0.000 0.412 228 S N 2.163 118.040 115.700 0.295 0.000 2.569 228 S HA 0.050 4.520 4.470 -0.000 0.000 0.274 228 S C -0.116 174.531 174.600 0.078 0.000 1.353 228 S CA 0.254 58.558 58.200 0.173 0.000 1.023 228 S CB 0.377 63.654 63.200 0.128 0.000 0.876 228 S HN 0.313 nan 8.310 nan 0.000 0.540 229 K N 2.036 122.441 120.400 0.009 0.000 2.572 229 K HA 0.287 4.607 4.320 -0.000 0.000 0.244 229 K C -0.372 176.293 176.600 0.108 0.000 0.965 229 K CA -0.519 55.813 56.287 0.075 0.000 0.943 229 K CB 0.964 33.536 32.500 0.119 0.000 1.154 229 K HN 0.282 nan 8.250 nan 0.000 0.447 230 L N 3.693 124.956 121.223 0.067 0.000 2.627 230 L HA -0.014 4.326 4.340 -0.000 0.000 0.233 230 L C 1.356 178.276 176.870 0.083 0.000 1.144 230 L CA 1.136 56.010 54.840 0.058 0.000 0.892 230 L CB -0.459 41.618 42.059 0.030 0.000 1.039 230 L HN 0.644 nan 8.230 nan 0.000 0.442 231 E N -0.118 120.141 120.200 0.097 0.000 2.204 231 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 231 E C 0.549 177.214 176.600 0.107 0.000 0.990 231 E CA 0.751 57.177 56.400 0.043 0.000 0.821 231 E CB -0.335 29.329 29.700 -0.060 0.000 0.750 231 E HN 0.746 nan 8.360 nan 0.000 0.477 232 H N 0.000 119.048 119.070 -0.037 0.000 2.539 232 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 232 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 232 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 232 H HN 0.000 nan 8.280 nan 0.000 0.496