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_A 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 3.974 3.960 0.023 0.000 0.244 3 G C 0.000 174.907 174.900 0.012 0.000 0.946 3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 4 L N -1.726 119.520 121.223 0.038 0.000 5.279 4 L HA -0.200 4.154 4.340 0.023 0.000 0.428 4 L C 1.610 178.518 176.870 0.065 0.000 0.974 4 L CA 2.684 57.554 54.840 0.049 0.000 1.338 4 L CB -1.288 40.782 42.059 0.018 0.000 1.740 4 L HN 2.029 nan 8.230 nan 0.000 0.657 5 A N -1.561 121.286 122.820 0.045 0.000 2.571 5 A HA 0.357 4.691 4.320 0.023 0.000 0.274 5 A C 0.162 177.860 177.584 0.190 0.000 1.196 5 A CA 0.114 52.183 52.037 0.053 0.000 0.957 5 A CB -0.092 18.826 19.000 -0.136 0.000 1.150 5 A HN 0.439 nan 8.150 nan 0.000 0.539 6 D N 1.603 122.095 120.400 0.153 0.000 2.343 6 D HA 0.375 5.029 4.640 0.023 0.000 0.255 6 D C 0.176 176.592 176.300 0.193 0.000 1.187 6 D CA 0.550 54.635 54.000 0.141 0.000 0.875 6 D CB 1.668 42.532 40.800 0.106 0.000 1.136 6 D HN 0.325 nan 8.370 nan 0.000 0.469 7 V N -1.476 118.545 119.914 0.179 0.000 3.167 7 V HA 0.921 5.055 4.120 0.023 0.000 0.310 7 V C -1.030 175.158 176.094 0.156 0.000 1.207 7 V CA -1.245 61.158 62.300 0.173 0.000 1.059 7 V CB 1.890 33.792 31.823 0.132 0.000 1.079 7 V HN 0.524 nan 8.190 nan 0.000 0.446 8 A N 1.074 123.987 122.820 0.154 0.000 2.335 8 A HA 0.815 5.149 4.320 0.023 0.000 0.304 8 A C -0.758 176.906 177.584 0.134 0.000 1.118 8 A CA -0.629 51.508 52.037 0.166 0.000 0.757 8 A CB 1.438 20.534 19.000 0.160 0.000 1.188 8 A HN 1.314 nan 8.150 nan 0.000 0.460 9 V N 4.174 124.172 119.914 0.140 0.000 2.406 9 V HA 0.190 4.324 4.120 0.023 0.000 0.272 9 V C 0.298 176.502 176.094 0.183 0.000 1.043 9 V CA -0.290 62.106 62.300 0.159 0.000 0.915 9 V CB 1.033 32.969 31.823 0.188 0.000 0.988 9 V HN 0.753 nan 8.190 nan 0.000 0.466 10 L N 5.764 127.079 121.223 0.153 0.000 2.530 10 L HA 0.186 4.540 4.340 0.023 0.000 0.273 10 L C -0.591 176.414 176.870 0.225 0.000 1.141 10 L CA 0.210 55.136 54.840 0.143 0.000 0.905 10 L CB -0.342 41.764 42.059 0.078 0.000 1.202 10 L HN 0.606 nan 8.230 nan 0.000 0.473 11 Y N 2.525 122.875 120.300 0.083 0.000 2.356 11 Y HA 0.150 4.709 4.550 0.016 0.000 0.334 11 Y C 1.055 177.018 175.900 0.105 0.000 0.958 11 Y CA -0.400 57.765 58.100 0.107 0.000 1.196 11 Y CB 1.671 40.198 38.460 0.111 0.000 1.137 11 Y HN 0.643 nan 8.280 nan 0.000 0.485 12 S N 1.923 117.554 115.700 -0.115 0.000 2.523 12 S HA 0.326 4.810 4.470 0.023 0.000 0.217 12 S C 1.412 175.950 174.600 -0.104 0.000 0.996 12 S CA 0.380 58.554 58.200 -0.043 0.000 0.921 12 S CB 0.302 63.499 63.200 -0.005 0.000 0.829 12 S HN 1.371 nan 8.310 nan 0.000 0.495 13 G N 0.421 108.938 108.800 -0.472 0.000 2.234 13 G HA2 -0.108 3.866 3.960 0.023 0.000 0.235 13 G HA3 -0.108 3.866 3.960 0.023 0.000 0.235 13 G C 0.578 175.424 174.900 -0.089 0.000 0.997 13 G CA -0.049 44.889 45.100 -0.269 0.000 0.623 13 G HN 1.066 nan 8.290 nan 0.000 0.514 14 G N 0.092 108.866 108.800 -0.043 0.000 2.510 14 G HA2 0.553 4.527 3.960 0.023 0.000 0.280 14 G HA3 0.553 4.527 3.960 0.023 0.000 0.280 14 G C 1.085 176.011 174.900 0.043 0.000 1.386 14 G CA 0.613 45.741 45.100 0.047 0.000 1.047 14 G HN 0.836 nan 8.290 nan 0.000 0.527 15 K N -0.820 119.639 120.400 0.098 0.000 2.057 15 K HA -0.086 4.248 4.320 0.023 0.000 0.207 15 K C 1.453 178.181 176.600 0.213 0.000 1.049 15 K CA 1.835 58.209 56.287 0.145 0.000 0.931 15 K CB -0.233 32.292 32.500 0.042 0.000 0.714 15 K HN 0.249 nan 8.250 nan 0.000 0.440 16 D N 1.304 121.817 120.400 0.188 0.000 2.104 16 D HA -0.115 4.539 4.640 0.023 0.000 0.194 16 D C 2.088 178.551 176.300 0.273 0.000 0.994 16 D CA 1.602 55.763 54.000 0.268 0.000 0.830 16 D CB -0.322 40.581 40.800 0.171 0.000 0.959 16 D HN 0.253 nan 8.370 nan 0.000 0.452 17 S N 0.655 116.443 115.700 0.147 0.000 2.356 17 S HA -0.144 4.340 4.470 0.023 0.000 0.223 17 S C 1.748 176.485 174.600 0.228 0.000 1.032 17 S CA 1.102 59.365 58.200 0.106 0.000 1.005 17 S CB -0.415 62.694 63.200 -0.152 0.000 0.867 17 S HN 0.274 nan 8.310 nan 0.000 0.449 18 N N -0.097 118.733 118.700 0.217 0.000 2.309 18 N HA -0.047 4.707 4.740 0.023 0.000 0.182 18 N C 1.484 177.313 175.510 0.532 0.000 1.018 18 N CA 0.791 54.073 53.050 0.388 0.000 0.876 18 N CB -0.191 38.455 38.487 0.264 0.000 0.972 18 N HN 0.505 nan 8.380 nan 0.000 0.434 19 Y N 0.972 121.544 120.300 0.453 0.000 2.184 19 Y HA -0.005 4.557 4.550 0.019 0.000 0.290 19 Y C 2.252 178.426 175.900 0.457 0.000 1.129 19 Y CA 1.242 59.622 58.100 0.467 0.000 1.144 19 Y CB -0.331 38.305 38.460 0.293 0.000 0.995 19 Y HN 0.039 nan 8.280 nan 0.000 0.513 20 A N 0.532 123.552 122.820 0.333 0.000 1.917 20 A HA -0.255 4.079 4.320 0.023 0.000 0.219 20 A C 2.146 179.888 177.584 0.263 0.000 1.182 20 A CA 1.989 54.170 52.037 0.240 0.000 0.633 20 A CB -1.278 17.860 19.000 0.230 0.000 0.819 20 A HN 0.589 nan 8.150 nan 0.000 0.448 21 L N -1.829 119.573 121.223 0.298 0.000 2.017 21 L HA -0.134 4.220 4.340 0.023 0.000 0.208 21 L C 2.297 179.294 176.870 0.212 0.000 1.073 21 L CA 2.449 57.449 54.840 0.266 0.000 0.745 21 L CB -1.058 41.208 42.059 0.346 0.000 0.894 21 L HN 0.493 nan 8.230 nan 0.000 0.432 22 Y N -1.471 118.907 120.300 0.129 0.000 2.224 22 Y HA -0.297 4.269 4.550 0.026 0.000 0.289 22 Y C 2.301 178.201 175.900 -0.001 0.000 1.146 22 Y CA 1.994 60.143 58.100 0.081 0.000 1.182 22 Y CB -0.576 38.001 38.460 0.194 0.000 0.983 22 Y HN 0.451 nan 8.280 nan 0.000 0.524 23 W N 0.538 121.741 121.300 -0.161 0.000 2.381 23 W HA -0.172 4.500 4.660 0.020 0.000 0.301 23 W C 2.395 178.830 176.519 -0.141 0.000 1.205 23 W CA 2.668 59.880 57.345 -0.223 0.000 1.285 23 W CB -0.699 28.569 29.460 -0.319 0.000 1.133 23 W HN 0.085 nan 8.180 nan 0.000 0.521 24 A N 0.491 123.269 122.820 -0.069 0.000 1.858 24 A HA -0.189 4.145 4.320 0.023 0.000 0.216 24 A C 1.943 179.405 177.584 -0.204 0.000 1.190 24 A CA 2.019 53.906 52.037 -0.251 0.000 0.617 24 A CB -1.089 17.870 19.000 -0.067 0.000 0.827 24 A HN 0.268 nan 8.150 nan 0.000 0.443 25 I N -0.107 120.363 120.570 -0.167 0.000 2.264 25 I HA -0.185 3.999 4.170 0.023 0.000 0.248 25 I C 1.922 177.872 176.117 -0.277 0.000 1.111 25 I CA 1.444 62.637 61.300 -0.179 0.000 1.382 25 I CB -0.973 36.930 38.000 -0.161 0.000 1.060 25 I HN 0.235 nan 8.210 nan 0.000 0.418 26 K N 0.499 120.648 120.400 -0.418 0.000 2.366 26 K HA 0.017 4.350 4.320 0.023 0.000 0.198 26 K C 1.128 177.509 176.600 -0.365 0.000 1.044 26 K CA 0.391 56.430 56.287 -0.413 0.000 0.973 26 K CB -0.327 31.873 32.500 -0.499 0.000 0.767 26 K HN 0.426 nan 8.250 nan 0.000 0.475 27 N N 1.383 119.815 118.700 -0.447 0.000 2.295 27 N HA 0.037 4.791 4.740 0.023 0.000 0.221 27 N C -0.379 174.902 175.510 -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 38.559 38.487 -0.649 0.000 1.040 27 N HN 0.016 nan 8.380 nan 0.000 0.494 28 R N -0.738 119.587 120.500 -0.292 0.000 3.989 28 R HA -0.171 4.183 4.340 0.023 0.000 0.377 28 R C -0.418 175.700 176.300 -0.302 0.000 1.158 28 R CA 0.557 56.493 56.100 -0.274 0.000 1.035 28 R CB -2.455 27.672 30.300 -0.288 0.000 1.557 28 R HN 0.169 nan 8.270 nan 0.000 0.551 29 F N 0.541 120.330 119.950 -0.267 0.000 2.444 29 F HA 0.167 4.708 4.527 0.023 0.000 0.331 29 F C 1.418 177.130 175.800 -0.146 0.000 1.167 29 F CA 0.489 58.360 58.000 -0.215 0.000 1.262 29 F CB 0.868 39.705 39.000 -0.273 0.000 1.196 29 F HN -0.195 nan 8.300 nan 0.000 0.583 30 S N 2.051 117.827 115.700 0.127 0.000 2.532 30 S HA 0.426 4.910 4.470 0.023 0.000 0.318 30 S C -0.963 173.667 174.600 0.050 0.000 1.083 30 S CA -0.713 57.512 58.200 0.041 0.000 1.131 30 S CB 0.055 63.259 63.200 0.007 0.000 0.973 30 S HN 0.330 nan 8.310 nan 0.000 0.468 31 V N 7.693 127.614 119.914 0.012 0.000 2.397 31 V HA 0.185 4.319 4.120 0.023 0.000 0.262 31 V C 1.147 177.186 176.094 -0.091 0.000 1.047 31 V CA -0.114 62.182 62.300 -0.006 0.000 1.003 31 V CB 0.566 32.385 31.823 -0.007 0.000 1.037 31 V HN 0.735 nan 8.190 nan 0.000 0.480 32 K N 3.750 124.088 120.400 -0.104 0.000 2.098 32 K HA 0.223 4.557 4.320 0.023 0.000 0.203 32 K C 0.072 176.234 176.600 -0.729 0.000 1.051 32 K CA 1.168 57.223 56.287 -0.388 0.000 0.957 32 K CB 0.147 32.517 32.500 -0.217 0.000 0.738 32 K HN 0.517 nan 8.250 nan 0.000 0.447 33 F N -0.710 119.244 119.950 0.006 0.000 2.645 33 F HA 0.344 4.884 4.527 0.022 0.000 0.310 33 F C -0.717 175.076 175.800 -0.011 0.000 1.102 33 F CA -1.270 56.725 58.000 -0.009 0.000 0.952 33 F CB 1.075 40.075 39.000 -0.000 0.000 1.326 33 F HN -0.364 nan 8.300 nan 0.000 0.456 34 L N 2.484 123.808 121.223 0.168 0.000 2.313 34 L HA 0.671 5.025 4.340 0.023 0.000 0.283 34 L C -0.700 176.243 176.870 0.121 0.000 1.013 34 L CA -0.741 54.142 54.840 0.072 0.000 0.816 34 L CB 1.647 43.617 42.059 -0.147 0.000 1.236 34 L HN 0.320 nan 8.230 nan 0.000 0.419 35 V N 3.220 123.217 119.914 0.138 0.000 2.384 35 V HA 0.706 4.840 4.120 0.023 0.000 0.287 35 V C 0.237 176.390 176.094 0.097 0.000 1.020 35 V CA -0.366 61.985 62.300 0.085 0.000 0.850 35 V CB 1.532 33.386 31.823 0.052 0.000 0.987 35 V HN 0.872 nan 8.190 nan 0.000 0.436 39 S N 2.186 117.968 115.700 0.137 0.000 2.651 39 S HA 0.426 4.910 4.470 0.023 0.000 0.291 39 S C 0.822 175.286 174.600 -0.226 0.000 1.141 39 S CA -0.764 57.426 58.200 -0.016 0.000 1.027 39 S CB 1.907 65.094 63.200 -0.021 0.000 1.043 39 S HN 0.840 nan 8.310 nan 0.000 0.530 40 E N 1.380 121.255 120.200 -0.540 0.000 2.511 40 E HA -0.060 4.304 4.350 0.023 0.000 0.196 40 E C 0.412 176.836 176.600 -0.292 0.000 1.066 40 E CA 0.262 56.171 56.400 -0.818 0.000 0.871 40 E CB -0.112 29.178 29.700 -0.683 0.000 0.863 40 E HN 0.517 nan 8.360 nan 0.000 0.520 41 N N 0.698 119.309 118.700 -0.149 0.000 2.761 41 N HA 0.039 4.793 4.740 0.023 0.000 0.317 41 N C -0.144 175.365 175.510 -0.001 0.000 1.546 41 N CA 0.028 53.044 53.050 -0.058 0.000 1.015 41 N CB 0.493 38.952 38.487 -0.047 0.000 1.343 41 N HN 0.137 nan 8.380 nan 0.000 0.504 42 E N -0.181 120.040 120.200 0.036 0.000 2.641 42 E HA 0.056 4.420 4.350 0.023 0.000 0.224 42 E C -0.134 176.521 176.600 0.093 0.000 0.951 42 E CA -0.350 56.095 56.400 0.076 0.000 1.102 42 E CB 0.631 30.400 29.700 0.115 0.000 1.091 42 E HN 0.246 nan 8.360 nan 0.000 0.507 43 E N 0.125 120.372 120.200 0.078 0.000 4.231 43 E HA -0.265 4.099 4.350 0.023 0.000 0.174 43 E C 1.410 178.055 176.600 0.075 0.000 1.158 43 E CA 2.208 58.657 56.400 0.082 0.000 2.501 43 E CB -1.675 28.104 29.700 0.130 0.000 1.722 43 E HN 0.313 nan 8.360 nan 0.000 0.491 44 S N 0.614 116.410 115.700 0.160 0.000 2.595 44 S HA -0.038 4.446 4.470 0.023 0.000 0.235 44 S C 0.943 175.602 174.600 0.098 0.000 0.974 44 S CA 0.716 59.034 58.200 0.197 0.000 0.942 44 S CB -0.461 62.846 63.200 0.179 0.000 0.766 44 S HN 0.382 nan 8.310 nan 0.000 0.536 50 I N 2.270 122.846 120.570 0.009 0.000 3.956 50 I HA 0.414 4.598 4.170 0.023 0.000 0.333 50 I C 1.569 177.672 176.117 -0.024 0.000 1.302 50 I CA 0.421 61.721 61.300 0.000 0.000 1.122 50 I CB -0.247 37.752 38.000 -0.001 0.000 1.013 50 I HN 0.614 nan 8.210 nan 0.000 0.405 51 N N 1.063 119.752 118.700 -0.019 0.000 2.309 51 N HA -0.065 4.689 4.740 0.023 0.000 0.182 51 N C 1.718 177.218 175.510 -0.016 0.000 1.018 51 N CA 1.524 54.550 53.050 -0.039 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 -0.883 121.951 122.820 0.022 0.000 2.169 52 A HA 0.242 4.576 4.320 0.023 0.000 0.210 52 A C 0.818 178.430 177.584 0.046 0.000 1.168 52 A CA 0.173 52.237 52.037 0.045 0.000 0.813 52 A CB 0.031 19.068 19.000 0.062 0.000 0.861 52 A HN 0.318 nan 8.150 nan 0.000 0.481 53 N N -0.033 118.687 118.700 0.033 0.000 2.380 53 N HA 0.336 5.089 4.740 0.023 0.000 0.255 53 N C 0.748 176.293 175.510 0.059 0.000 1.158 53 N CA -0.086 52.993 53.050 0.049 0.000 0.878 53 N CB 0.346 38.857 38.487 0.040 0.000 1.138 53 N HN 0.341 nan 8.380 nan 0.000 0.509 54 L N -0.198 121.051 121.223 0.042 0.000 2.131 54 L HA -0.147 4.207 4.340 0.023 0.000 0.210 54 L C 2.313 179.353 176.870 0.284 0.000 1.092 54 L CA 1.334 56.212 54.840 0.064 0.000 0.759 54 L CB -0.794 41.149 42.059 -0.195 0.000 0.903 54 L HN 0.428 nan 8.230 nan 0.000 0.435 55 T N -4.470 110.244 114.554 0.266 0.000 2.867 55 T HA -0.181 4.183 4.350 0.023 0.000 0.268 55 T C 1.537 176.365 174.700 0.213 0.000 1.057 55 T CA 1.102 63.413 62.100 0.352 0.000 1.136 55 T CB -0.269 68.802 68.868 0.337 0.000 0.874 55 T HN 0.267 nan 8.240 nan 0.000 0.466 56 D N 0.887 121.365 120.400 0.130 0.000 2.097 56 D HA -0.027 4.627 4.640 0.023 0.000 0.197 56 D C 2.043 178.362 176.300 0.032 0.000 0.984 56 D CA 0.832 54.868 54.000 0.060 0.000 0.826 56 D CB -0.172 40.656 40.800 0.047 0.000 0.973 56 D HN 0.233 nan 8.370 nan 0.000 0.460 57 L N 1.416 122.680 121.223 0.068 0.000 2.012 57 L HA -0.208 4.146 4.340 0.023 0.000 0.210 57 L C 2.318 179.176 176.870 -0.020 0.000 1.073 57 L CA 1.719 56.585 54.840 0.043 0.000 0.748 57 L CB -0.490 41.640 42.059 0.118 0.000 0.891 57 L HN 0.018 nan 8.230 nan 0.000 0.431 58 Q N -1.294 118.530 119.800 0.039 0.000 2.172 58 Q HA -0.103 4.251 4.340 0.023 0.000 0.200 58 Q C 2.224 178.057 176.000 -0.277 0.000 0.964 58 Q CA 1.191 56.885 55.803 -0.182 0.000 0.855 58 Q CB -0.322 28.506 28.738 0.151 0.000 0.918 58 Q HN 0.645 nan 8.270 nan 0.000 0.444 59 A N 1.616 124.356 122.820 -0.134 0.000 1.845 59 A HA -0.241 4.093 4.320 0.023 0.000 0.215 59 A C 2.045 179.539 177.584 -0.150 0.000 1.195 59 A CA 1.592 53.529 52.037 -0.166 0.000 0.616 59 A CB -0.464 18.483 19.000 -0.089 0.000 0.832 59 A HN 0.158 nan 8.150 nan 0.000 0.443 60 R N -0.236 120.191 120.500 -0.121 0.000 2.115 60 R HA -0.155 4.199 4.340 0.023 0.000 0.239 60 R C 2.404 178.639 176.300 -0.110 0.000 1.133 60 R CA 1.784 57.810 56.100 -0.123 0.000 0.935 60 R CB -0.848 29.358 30.300 -0.158 0.000 0.853 60 R HN 0.527 nan 8.270 nan 0.000 0.433 61 A N 0.339 123.061 122.820 -0.162 0.000 2.032 61 A HA -0.163 4.171 4.320 0.023 0.000 0.221 61 A C 2.077 179.632 177.584 -0.047 0.000 1.165 61 A CA 1.477 53.492 52.037 -0.037 0.000 0.645 61 A CB -0.515 18.287 19.000 -0.331 0.000 0.807 61 A HN 0.262 nan 8.150 nan 0.000 0.453 62 L N -2.140 118.978 121.223 -0.175 0.000 2.354 62 L HA 0.197 4.551 4.340 0.023 0.000 0.212 62 L C 1.851 178.699 176.870 -0.036 0.000 1.091 62 L CA 0.589 55.375 54.840 -0.089 0.000 0.828 62 L CB -0.226 41.748 42.059 -0.142 0.000 0.973 62 L HN 0.556 nan 8.230 nan 0.000 0.461 63 G N 1.168 109.943 108.800 -0.042 0.000 2.153 63 G HA2 -0.293 3.681 3.960 0.023 0.000 0.252 63 G HA3 -0.293 3.681 3.960 0.023 0.000 0.252 63 G C 0.191 175.055 174.900 -0.060 0.000 0.994 63 G CA 0.097 45.180 45.100 -0.029 0.000 0.698 63 G HN 0.305 nan 8.290 nan 0.000 0.521 64 I N 1.094 121.612 120.570 -0.087 0.000 2.336 64 I HA 0.284 4.468 4.170 0.023 0.000 0.292 64 I C -1.864 174.194 176.117 -0.098 0.000 0.991 64 I CA -2.427 58.807 61.300 -0.109 0.000 1.227 64 I CB 1.616 39.543 38.000 -0.122 0.000 1.366 64 I HN -0.161 nan 8.210 nan 0.000 0.466 65 P HA 0.003 nan 4.420 nan 0.000 0.265 65 P C -0.919 176.437 177.300 0.094 0.000 1.187 65 P CA -0.084 63.019 63.100 0.005 0.000 0.766 65 P CB 0.487 32.172 31.700 -0.025 0.000 0.820 66 L N 4.693 125.982 121.223 0.110 0.000 2.343 66 L HA 0.380 4.734 4.340 0.023 0.000 0.278 66 L C -1.002 175.927 176.870 0.097 0.000 0.996 66 L CA -0.581 54.312 54.840 0.089 0.000 0.831 66 L CB 1.616 43.689 42.059 0.025 0.000 1.232 66 L HN 0.027 nan 8.230 nan 0.000 0.413 67 V N 4.483 124.444 119.914 0.078 0.000 2.465 67 V HA 0.447 4.581 4.120 0.023 0.000 0.279 67 V C -0.085 175.971 176.094 -0.064 0.000 1.045 67 V CA -0.564 61.719 62.300 -0.028 0.000 0.938 67 V CB 1.383 33.123 31.823 -0.137 0.000 0.986 67 V HN 0.691 nan 8.190 nan 0.000 0.467 68 K N 3.694 124.024 120.400 -0.117 0.000 2.425 68 K HA 0.639 4.973 4.320 0.023 0.000 0.259 68 K C -0.024 176.224 176.600 -0.588 0.000 0.978 68 K CA -0.069 56.050 56.287 -0.279 0.000 0.883 68 K CB 1.213 33.593 32.500 -0.200 0.000 1.110 68 K HN 0.806 nan 8.250 nan 0.000 0.436 69 G N 2.778 111.233 108.800 -0.574 0.000 2.437 69 G HA2 0.643 4.617 3.960 0.023 0.000 0.319 69 G HA3 0.643 4.617 3.960 0.023 0.000 0.319 69 G C -1.209 173.186 174.900 -0.841 0.000 1.158 69 G CA -0.565 44.199 45.100 -0.560 0.000 0.899 69 G HN 0.427 nan 8.290 nan 0.000 0.502 70 F N -0.543 119.447 119.950 0.067 0.000 2.540 70 F HA 0.702 5.243 4.527 0.023 0.000 0.317 70 F C 0.481 176.313 175.800 0.053 0.000 1.104 70 F CA -0.768 57.296 58.000 0.106 0.000 0.913 70 F CB 2.904 41.997 39.000 0.155 0.000 1.170 70 F HN 0.578 nan 8.300 nan 0.000 0.450 71 T N 0.313 114.973 114.554 0.176 0.000 2.841 71 T HA 0.281 4.645 4.350 0.023 0.000 0.296 71 T C 0.263 174.956 174.700 -0.012 0.000 1.166 71 T CA -0.417 61.722 62.100 0.065 0.000 1.007 71 T CB 1.829 70.713 68.868 0.028 0.000 1.253 71 T HN 0.697 nan 8.240 nan 0.000 0.511 72 Q N 0.557 120.337 119.800 -0.034 0.000 1.946 72 Q HA 0.245 4.599 4.340 0.023 0.000 0.199 72 Q C 1.332 177.280 176.000 -0.087 0.000 0.979 72 Q CA 1.338 57.093 55.803 -0.081 0.000 0.834 72 Q CB -0.079 28.629 28.738 -0.051 0.000 0.899 72 Q HN 0.983 nan 8.270 nan 0.000 0.431 73 G N 0.068 108.841 108.800 -0.046 0.000 3.658 73 G HA2 -0.105 3.869 3.960 0.023 0.000 0.220 73 G HA3 -0.105 3.869 3.960 0.023 0.000 0.220 73 G C -0.672 174.219 174.900 -0.014 0.000 0.917 73 G CA -0.588 44.491 45.100 -0.034 0.000 0.865 73 G HN 0.151 nan 8.290 nan 0.000 0.652 74 E N 1.477 121.670 120.200 -0.012 0.000 2.351 74 E HA 0.223 4.587 4.350 0.023 0.000 0.266 74 E C 0.861 177.468 176.600 0.013 0.000 1.031 74 E CA -0.076 56.323 56.400 -0.001 0.000 0.911 74 E CB 1.065 30.763 29.700 -0.003 0.000 0.986 74 E HN 0.277 nan 8.360 nan 0.000 0.446 75 K N 2.611 123.026 120.400 0.025 0.000 2.189 75 K HA -0.274 4.060 4.320 0.023 0.000 0.207 75 K C 1.271 177.904 176.600 0.055 0.000 1.046 75 K CA 1.823 58.141 56.287 0.051 0.000 0.928 75 K CB 0.030 32.572 32.500 0.071 0.000 0.720 75 K HN 0.416 nan 8.250 nan 0.000 0.458 76 E N 0.712 120.935 120.200 0.037 0.000 2.022 76 E HA -0.096 4.268 4.350 0.023 0.000 0.190 76 E C 1.704 178.316 176.600 0.019 0.000 0.973 76 E CA 0.774 57.194 56.400 0.033 0.000 0.816 76 E CB -0.322 29.392 29.700 0.023 0.000 0.781 76 E HN 0.090 nan 8.360 nan 0.000 0.456 77 K N 1.106 121.513 120.400 0.011 0.000 2.218 77 K HA -0.256 4.078 4.320 0.023 0.000 0.205 77 K C 1.906 178.509 176.600 0.004 0.000 1.046 77 K CA 1.468 57.758 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 0.157 nan 8.250 nan 0.000 0.454 78 E N -0.006 120.198 120.200 0.005 0.000 2.130 78 E HA -0.212 4.152 4.350 0.023 0.000 0.196 78 E C 1.874 178.470 176.600 -0.006 0.000 0.998 78 E CA 1.731 58.132 56.400 0.001 0.000 0.806 78 E CB -0.119 29.583 29.700 0.003 0.000 0.738 78 E HN 0.410 nan 8.360 nan 0.000 0.459 79 V N -1.041 118.869 119.914 -0.006 0.000 2.667 79 V HA -0.119 4.015 4.120 0.023 0.000 0.252 79 V C 2.014 178.100 176.094 -0.014 0.000 1.065 79 V CA 1.356 63.646 62.300 -0.017 0.000 1.083 79 V CB -0.115 31.698 31.823 -0.016 0.000 0.692 79 V HN 0.053 nan 8.190 nan 0.000 0.468 80 E N 1.530 121.726 120.200 -0.006 0.000 2.028 80 E HA -0.191 4.173 4.350 0.023 0.000 0.190 80 E C 1.928 178.525 176.600 -0.004 0.000 0.984 80 E CA 1.959 58.356 56.400 -0.004 0.000 0.800 80 E CB -0.393 29.307 29.700 0.000 0.000 0.758 80 E HN 0.791 nan 8.360 nan 0.000 0.448 81 D N 0.665 121.066 120.400 0.000 0.000 2.149 81 D HA -0.191 4.463 4.640 0.023 0.000 0.198 81 D C 1.907 178.201 176.300 -0.009 0.000 0.990 81 D CA 0.706 54.709 54.000 0.005 0.000 0.839 81 D CB -0.168 40.641 40.800 0.016 0.000 0.948 81 D HN 0.084 nan 8.370 nan 0.000 0.460 82 L N 0.889 122.102 121.223 -0.017 0.000 2.027 82 L HA -0.104 4.250 4.340 0.023 0.000 0.206 82 L C 1.895 178.749 176.870 -0.027 0.000 1.074 82 L CA 1.783 56.607 54.840 -0.027 0.000 0.745 82 L CB -0.430 41.611 42.059 -0.029 0.000 0.898 82 L HN -0.142 nan 8.230 nan 0.000 0.433 83 K N -0.674 119.713 120.400 -0.023 0.000 2.063 83 K HA -0.208 4.126 4.320 0.023 0.000 0.208 83 K C 2.285 178.872 176.600 -0.021 0.000 1.048 83 K CA 1.615 57.889 56.287 -0.022 0.000 0.928 83 K CB -0.076 32.413 32.500 -0.018 0.000 0.713 83 K HN 0.333 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 4.268 4.340 0.023 0.000 0.232 84 R C 2.297 178.581 176.300 -0.026 0.000 1.126 84 R CA 1.329 57.420 56.100 -0.015 0.000 0.963 84 R CB -0.228 30.070 30.300 -0.003 0.000 0.858 84 R HN 0.063 nan 8.270 nan 0.000 0.435 85 V N 1.096 120.989 119.914 -0.034 0.000 2.307 85 V HA -0.210 3.924 4.120 0.023 0.000 0.245 85 V C 2.155 178.205 176.094 -0.075 0.000 1.045 85 V CA 1.382 63.647 62.300 -0.059 0.000 1.024 85 V CB -0.390 31.391 31.823 -0.070 0.000 0.651 85 V HN 0.175 nan 8.190 nan 0.000 0.449 86 L N 1.190 122.380 121.223 -0.054 0.000 2.083 86 L HA -0.133 4.221 4.340 0.023 0.000 0.209 86 L C 2.750 179.597 176.870 -0.038 0.000 1.083 86 L CA 2.361 57.174 54.840 -0.045 0.000 0.752 86 L CB -1.268 40.776 42.059 -0.026 0.000 0.899 86 L HN 0.593 nan 8.230 nan 0.000 0.433 87 S N -1.424 114.257 115.700 -0.032 0.000 2.442 87 S HA -0.059 4.425 4.470 0.023 0.000 0.236 87 S C 1.728 176.311 174.600 -0.029 0.000 1.007 87 S CA 0.758 58.945 58.200 -0.022 0.000 0.965 87 S CB -0.829 62.361 63.200 -0.017 0.000 0.773 87 S HN 0.391 nan 8.310 nan 0.000 0.504 88 G N 1.000 109.770 108.800 -0.051 0.000 3.383 88 G HA2 0.511 4.485 3.960 0.023 0.000 0.251 88 G HA3 0.511 4.485 3.960 0.023 0.000 0.251 88 G C -0.121 174.721 174.900 -0.096 0.000 1.203 88 G CA -0.442 44.621 45.100 -0.061 0.000 0.852 88 G HN 0.454 nan 8.290 nan 0.000 0.531 89 L N -0.014 121.161 121.223 -0.079 0.000 2.385 89 L HA 0.385 4.739 4.340 0.023 0.000 0.273 89 L C -0.269 176.623 176.870 0.037 0.000 0.990 89 L CA -0.926 53.868 54.840 -0.076 0.000 0.821 89 L CB 2.498 44.473 42.059 -0.139 0.000 1.279 89 L HN -0.058 nan 8.230 nan 0.000 0.412 90 K N 5.575 126.034 120.400 0.099 0.000 2.121 90 K HA 0.324 4.658 4.320 0.023 0.000 0.235 90 K C -0.436 176.245 176.600 0.135 0.000 1.200 90 K CA 0.180 56.531 56.287 0.106 0.000 1.115 90 K CB -0.401 32.164 32.500 0.108 0.000 1.474 90 K HN 0.479 nan 8.250 nan 0.000 0.295 91 I N -2.576 118.064 120.570 0.115 0.000 3.042 91 I HA 0.249 4.433 4.170 0.023 0.000 0.310 91 I C 0.230 176.413 176.117 0.109 0.000 1.117 91 I CA -1.028 60.350 61.300 0.131 0.000 1.003 91 I CB 2.131 40.222 38.000 0.151 0.000 1.228 91 I HN 0.038 nan 8.210 nan 0.000 0.443 92 Q N 2.145 122.026 119.800 0.136 0.000 2.350 92 Q HA 0.422 4.776 4.340 0.023 0.000 0.225 92 Q C 0.457 176.544 176.000 0.145 0.000 0.878 92 Q CA 0.382 56.265 55.803 0.134 0.000 0.935 92 Q CB 1.629 30.462 28.738 0.159 0.000 1.099 92 Q HN 0.974 nan 8.270 nan 0.000 0.527 93 G N 0.868 109.772 108.800 0.172 0.000 2.550 93 G HA2 0.601 4.574 3.960 0.023 0.000 0.293 93 G HA3 0.601 4.574 3.960 0.023 0.000 0.293 93 G C -1.568 173.415 174.900 0.137 0.000 1.402 93 G CA -0.745 44.440 45.100 0.141 0.000 0.784 93 G HN 0.097 nan 8.290 nan 0.000 0.482 94 I N -2.276 118.343 120.570 0.081 0.000 2.686 94 I HA 0.809 4.993 4.170 0.023 0.000 0.295 94 I C -1.034 175.149 176.117 0.109 0.000 1.114 94 I CA -1.377 59.975 61.300 0.085 0.000 1.038 94 I CB 2.289 40.306 38.000 0.028 0.000 1.238 94 I HN 0.289 nan 8.210 nan 0.000 0.420 95 V N 4.046 124.034 119.914 0.124 0.000 2.459 95 V HA 0.843 4.977 4.120 0.023 0.000 0.295 95 V C 0.464 176.606 176.094 0.080 0.000 1.029 95 V CA -0.247 62.129 62.300 0.126 0.000 0.874 95 V CB 1.315 33.229 31.823 0.152 0.000 0.985 95 V HN 0.999 nan 8.190 nan 0.000 0.438 96 A N 3.498 126.337 122.820 0.031 0.000 2.313 96 A HA 1.008 5.342 4.320 0.023 0.000 0.323 96 A C 0.220 177.834 177.584 0.049 0.000 1.133 96 A CA -0.069 51.984 52.037 0.027 0.000 0.847 96 A CB 1.699 20.680 19.000 -0.032 0.000 1.308 96 A HN 1.037 nan 8.150 nan 0.000 0.475 101 S N -1.125 114.610 115.700 0.058 0.000 3.081 101 S HA 0.686 5.170 4.470 0.023 0.000 0.316 101 S C 0.269 175.009 174.600 0.234 0.000 1.089 101 S CA -0.024 58.224 58.200 0.080 0.000 0.897 101 S CB 0.907 64.133 63.200 0.043 0.000 1.358 101 S HN 0.083 nan 8.310 nan 0.000 0.678 102 K N 0.110 120.658 120.400 0.247 0.000 2.412 102 K HA 0.175 4.509 4.320 0.023 0.000 0.201 102 K C 1.640 178.424 176.600 0.306 0.000 1.275 102 K CA 0.738 57.274 56.287 0.415 0.000 0.910 102 K CB -0.843 31.816 32.500 0.265 0.000 1.346 102 K HN 0.739 nan 8.250 nan 0.000 0.490 103 Y N 1.498 121.851 120.300 0.088 0.000 2.490 103 Y HA 0.183 4.747 4.550 0.024 0.000 0.285 103 Y C 1.845 177.729 175.900 -0.027 0.000 1.117 103 Y CA 0.510 58.623 58.100 0.020 0.000 1.262 103 Y CB 0.078 38.548 38.460 0.016 0.000 1.043 103 Y HN -0.147 nan 8.280 nan 0.000 0.553 104 Q N 1.092 120.502 119.800 -0.650 0.000 2.226 104 Q HA -0.163 4.191 4.340 0.023 0.000 0.204 104 Q C 2.152 177.920 176.000 -0.387 0.000 0.975 104 Q CA 0.984 56.394 55.803 -0.655 0.000 0.866 104 Q CB -0.345 28.154 28.738 -0.397 0.000 0.915 104 Q HN 0.469 nan 8.270 nan 0.000 0.440 105 R N 1.387 121.683 120.500 -0.340 0.000 2.091 105 R HA -0.168 4.186 4.340 0.023 0.000 0.238 105 R C 1.806 177.891 176.300 -0.359 0.000 1.136 105 R CA 1.637 57.468 56.100 -0.448 0.000 0.959 105 R CB -0.033 29.736 30.300 -0.884 0.000 0.856 105 R HN -0.022 nan 8.270 nan 0.000 0.437 106 K N 0.292 120.525 120.400 -0.278 0.000 2.288 106 K HA -0.054 4.280 4.320 0.023 0.000 0.201 106 K C 2.041 178.547 176.600 -0.157 0.000 1.048 106 K CA 0.972 57.150 56.287 -0.182 0.000 0.956 106 K CB -0.103 32.348 32.500 -0.081 0.000 0.746 106 K HN -0.038 nan 8.250 nan 0.000 0.461 107 R N -0.037 120.334 120.500 -0.215 0.000 2.075 107 R HA 0.055 4.409 4.340 0.023 0.000 0.232 107 R C 1.775 177.983 176.300 -0.154 0.000 1.126 107 R CA 1.183 57.171 56.100 -0.187 0.000 0.963 107 R CB -0.477 29.636 30.300 -0.311 0.000 0.858 107 R HN 0.152 nan 8.270 nan 0.000 0.435 108 I N 0.995 121.457 120.570 -0.180 0.000 2.252 108 I HA -0.184 4.000 4.170 0.023 0.000 0.245 108 I C 1.692 177.727 176.117 -0.137 0.000 1.102 108 I CA 1.504 62.716 61.300 -0.148 0.000 1.385 108 I CB -0.342 37.562 38.000 -0.159 0.000 1.064 108 I HN 0.225 nan 8.210 nan 0.000 0.414 109 E N -0.167 119.937 120.200 -0.161 0.000 2.265 109 E HA -0.272 4.092 4.350 0.023 0.000 0.196 109 E C 1.975 178.512 176.600 -0.106 0.000 0.996 109 E CA 0.777 57.090 56.400 -0.146 0.000 0.832 109 E CB -0.024 29.578 29.700 -0.165 0.000 0.756 109 E HN 0.246 nan 8.360 nan 0.000 0.491 110 K N 1.092 121.436 120.400 -0.093 0.000 1.973 110 K HA -0.143 4.191 4.320 0.023 0.000 0.210 110 K C 2.144 178.711 176.600 -0.055 0.000 1.045 110 K CA 1.630 57.879 56.287 -0.064 0.000 0.937 110 K CB -0.555 31.914 32.500 -0.052 0.000 0.721 110 K HN 0.125 nan 8.250 nan 0.000 0.438 111 V N -0.951 118.929 119.914 -0.058 0.000 2.407 111 V HA -0.094 4.040 4.120 0.023 0.000 0.248 111 V C 2.204 178.268 176.094 -0.049 0.000 1.055 111 V CA 1.862 64.134 62.300 -0.047 0.000 1.049 111 V CB -1.418 30.378 31.823 -0.046 0.000 0.662 111 V HN 0.301 nan 8.190 nan 0.000 0.455 112 A N 0.524 123.305 122.820 -0.065 0.000 1.933 112 A HA -0.224 4.110 4.320 0.023 0.000 0.218 112 A C 2.423 179.971 177.584 -0.060 0.000 1.175 112 A CA 2.355 54.351 52.037 -0.069 0.000 0.628 112 A CB -0.608 18.330 19.000 -0.102 0.000 0.814 112 A HN 0.655 nan 8.150 nan 0.000 0.444 113 K N -0.136 120.228 120.400 -0.061 0.000 2.001 113 K HA -0.133 4.201 4.320 0.023 0.000 0.208 113 K C 1.744 178.324 176.600 -0.034 0.000 1.048 113 K CA 1.492 57.749 56.287 -0.049 0.000 0.932 113 K CB -0.193 32.278 32.500 -0.050 0.000 0.715 113 K HN 0.590 nan 8.250 nan 0.000 0.437 114 E N 0.287 120.468 120.200 -0.031 0.000 2.409 114 E HA -0.129 4.235 4.350 0.023 0.000 0.198 114 E C 1.249 177.837 176.600 -0.019 0.000 1.024 114 E CA 0.547 56.934 56.400 -0.022 0.000 0.861 114 E CB 0.128 29.815 29.700 -0.021 0.000 0.788 114 E HN 0.353 nan 8.360 nan 0.000 0.521 115 L N -0.407 120.804 121.223 -0.021 0.000 2.808 115 L HA 0.240 4.594 4.340 0.023 0.000 0.246 115 L C 0.994 177.858 176.870 -0.011 0.000 1.153 115 L CA -0.094 54.737 54.840 -0.015 0.000 0.956 115 L CB 0.478 42.527 42.059 -0.016 0.000 1.270 115 L HN 0.164 nan 8.230 nan 0.000 0.528 116 G N 1.455 110.247 108.800 -0.015 0.000 2.283 116 G HA2 -0.286 3.688 3.960 0.023 0.000 0.280 116 G HA3 -0.286 3.688 3.960 0.023 0.000 0.280 116 G C -0.070 174.826 174.900 -0.007 0.000 1.029 116 G CA 0.345 45.439 45.100 -0.010 0.000 0.840 116 G HN 0.281 nan 8.290 nan 0.000 0.505 117 L N -0.503 120.708 121.223 -0.019 0.000 2.330 117 L HA 0.567 4.921 4.340 0.023 0.000 0.271 117 L C 0.535 177.365 176.870 -0.067 0.000 1.013 117 L CA -1.289 53.540 54.840 -0.018 0.000 0.816 117 L CB 1.242 43.295 42.059 -0.010 0.000 1.287 117 L HN 0.001 nan 8.230 nan 0.000 0.435 118 E N 1.052 121.204 120.200 -0.080 0.000 2.392 118 E HA 0.252 4.616 4.350 0.023 0.000 0.259 118 E C -0.885 175.465 176.600 -0.417 0.000 1.108 118 E CA -0.142 56.111 56.400 -0.245 0.000 0.916 118 E CB 2.344 31.913 29.700 -0.219 0.000 0.989 118 E HN 0.233 nan 8.360 nan 0.000 0.432 119 V N 3.662 123.221 119.914 -0.591 0.000 2.525 119 V HA 0.346 4.480 4.120 0.023 0.000 0.299 119 V C -1.853 173.863 176.094 -0.630 0.000 1.034 119 V CA -0.611 61.395 62.300 -0.490 0.000 0.863 119 V CB 0.700 32.356 31.823 -0.278 0.000 0.999 119 V HN 0.486 nan 8.190 nan 0.000 0.423 120 Y N 3.505 123.748 120.300 -0.095 0.000 2.328 120 Y HA 0.581 5.145 4.550 0.023 0.000 0.333 120 Y C 0.695 176.441 175.900 -0.257 0.000 0.958 120 Y CA -0.695 57.307 58.100 -0.163 0.000 1.167 120 Y CB 2.195 40.585 38.460 -0.116 0.000 1.151 120 Y HN 0.563 nan 8.280 nan 0.000 0.470 121 T N 5.141 119.592 114.554 -0.172 0.000 3.427 121 T HA 0.236 4.600 4.350 0.023 0.000 0.306 121 T C -1.712 172.850 174.700 -0.230 0.000 1.733 121 T CA -1.774 60.212 62.100 -0.190 0.000 1.599 121 T CB 0.115 68.858 68.868 -0.209 0.000 0.964 121 T HN 0.425 nan 8.240 nan 0.000 0.701 122 P HA 0.129 nan 4.420 nan 0.000 0.228 122 P C 0.341 177.544 177.300 -0.161 0.000 1.151 122 P CA 0.243 63.009 63.100 -0.558 0.000 0.770 122 P CB 0.120 30.956 31.700 -1.440 0.000 0.786 123 A N -0.822 121.951 122.820 -0.078 0.000 3.056 123 A HA 0.322 4.656 4.320 0.023 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 -0.870 18.078 19.000 -0.086 0.000 1.123 123 A HN 0.284 nan 8.150 nan 0.000 0.502 124 W N 0.985 122.125 121.300 -0.266 0.000 4.467 124 W HA 0.212 4.885 4.660 0.022 0.000 0.171 124 W C 1.001 177.414 176.519 -0.177 0.000 3.245 124 W CA 0.539 57.767 57.345 -0.196 0.000 1.578 124 W CB 0.073 29.446 29.460 -0.145 0.000 1.993 124 W HN 0.528 nan 8.180 nan 0.000 0.440 125 G N 2.923 111.562 108.800 -0.268 0.000 3.452 125 G HA2 0.222 4.196 3.960 0.023 0.000 0.258 125 G HA3 0.222 4.196 3.960 0.023 0.000 0.258 125 G C -0.095 174.672 174.900 -0.221 0.000 1.305 125 G CA -0.362 44.530 45.100 -0.347 0.000 1.514 125 G HN 0.001 nan 8.290 nan 0.000 0.593 126 R N 0.271 120.610 120.500 -0.269 0.000 2.428 126 R HA 0.206 4.560 4.340 0.023 0.000 0.294 126 R C -0.801 175.395 176.300 -0.174 0.000 1.000 126 R CA -0.799 55.170 56.100 -0.219 0.000 0.960 126 R CB 1.252 31.354 30.300 -0.330 0.000 1.076 126 R HN 0.190 nan 8.270 nan 0.000 0.475 127 D N 2.001 122.343 120.400 -0.097 0.000 2.434 127 D HA 0.029 4.683 4.640 0.023 0.000 0.252 127 D C 1.036 177.326 176.300 -0.017 0.000 1.185 127 D CA 0.337 54.299 54.000 -0.064 0.000 0.886 127 D CB 1.170 41.944 40.800 -0.043 0.000 1.148 127 D HN 0.561 nan 8.370 nan 0.000 0.483 128 A N 5.680 128.492 122.820 -0.013 0.000 1.863 128 A HA -0.323 4.011 4.320 0.023 0.000 0.218 128 A C 1.985 179.606 177.584 0.062 0.000 1.233 128 A CA 2.025 54.106 52.037 0.074 0.000 0.655 128 A CB -0.576 18.405 19.000 -0.032 0.000 0.839 128 A HN 0.768 nan 8.150 nan 0.000 0.454 129 K N -0.870 119.527 120.400 -0.005 0.000 2.034 129 K HA -0.266 4.068 4.320 0.023 0.000 0.214 129 K C 2.206 178.808 176.600 0.003 0.000 1.051 129 K CA 1.839 58.123 56.287 -0.005 0.000 0.931 129 K CB -0.307 32.179 32.500 -0.022 0.000 0.715 129 K HN 0.743 nan 8.250 nan 0.000 0.446 130 E N 0.523 120.729 120.200 0.010 0.000 2.058 130 E HA -0.177 4.187 4.350 0.023 0.000 0.194 130 E C 0.823 177.445 176.600 0.035 0.000 0.997 130 E CA 0.612 57.021 56.400 0.014 0.000 0.801 130 E CB -0.123 29.584 29.700 0.012 0.000 0.746 130 E HN 0.289 nan 8.360 nan 0.000 0.450 134 E N 1.851 121.967 120.200 -0.140 0.000 2.072 134 E HA -0.068 4.296 4.350 0.023 0.000 0.191 134 E C 1.662 178.110 176.600 -0.253 0.000 0.985 134 E CA 1.044 57.367 56.400 -0.127 0.000 0.801 134 E CB 0.115 29.776 29.700 -0.066 0.000 0.750 134 E HN 0.210 nan 8.360 nan 0.000 0.452 135 L N 0.728 121.670 121.223 -0.468 0.000 2.042 135 L HA -0.217 4.137 4.340 0.023 0.000 0.210 135 L C 2.618 179.268 176.870 -0.367 0.000 1.076 135 L CA 0.916 55.307 54.840 -0.749 0.000 0.749 135 L CB -0.493 41.035 42.059 -0.885 0.000 0.893 135 L HN 0.264 nan 8.230 nan 0.000 0.432 136 L N -0.387 120.711 121.223 -0.208 0.000 2.093 136 L HA -0.180 4.174 4.340 0.023 0.000 0.208 136 L C 2.385 179.229 176.870 -0.042 0.000 1.085 136 L CA 0.969 55.759 54.840 -0.083 0.000 0.755 136 L CB -0.678 41.339 42.059 -0.070 0.000 0.904 136 L HN 0.386 nan 8.230 nan 0.000 0.435 137 N N 0.489 119.156 118.700 -0.055 0.000 2.142 137 N HA -0.096 4.658 4.740 0.023 0.000 0.186 137 N C 1.860 177.370 175.510 0.001 0.000 1.023 137 N CA 1.115 54.153 53.050 -0.020 0.000 0.852 137 N CB -0.213 38.267 38.487 -0.012 0.000 0.998 137 N HN 0.331 nan 8.380 nan 0.000 0.424 138 L N 0.414 121.633 121.223 -0.007 0.000 2.633 138 L HA 0.018 4.372 4.340 0.023 0.000 0.235 138 L C 0.879 177.813 176.870 0.107 0.000 1.163 138 L CA 0.370 55.227 54.840 0.029 0.000 0.859 138 L CB -0.813 41.231 42.059 -0.025 0.000 0.973 138 L HN 0.220 nan 8.230 nan 0.000 0.451 139 G N 0.147 109.009 108.800 0.102 0.000 2.256 139 G HA2 -0.294 3.680 3.960 0.023 0.000 0.272 139 G HA3 -0.294 3.680 3.960 0.023 0.000 0.272 139 G C -0.028 174.912 174.900 0.067 0.000 1.076 139 G CA -0.455 44.676 45.100 0.052 0.000 0.882 139 G HN 0.238 nan 8.290 nan 0.000 0.497 140 F N 0.283 120.126 119.950 -0.178 0.000 2.412 140 F HA 0.433 4.978 4.527 0.029 0.000 0.348 140 F C 1.141 176.845 175.800 -0.161 0.000 1.102 140 F CA -0.499 57.380 58.000 -0.201 0.000 1.196 140 F CB 1.048 39.935 39.000 -0.187 0.000 1.144 140 F HN -0.189 nan 8.300 nan 0.000 0.541 141 K N 5.967 126.330 120.400 -0.063 0.000 2.347 141 K HA 0.461 4.795 4.320 0.023 0.000 0.262 141 K C -0.499 176.080 176.600 -0.036 0.000 1.052 141 K CA -0.095 56.162 56.287 -0.050 0.000 0.946 141 K CB 1.280 33.729 32.500 -0.085 0.000 1.220 141 K HN 0.564 nan 8.250 nan 0.000 0.450 145 V N 0.267 120.289 119.914 0.180 0.000 3.427 145 V HA 0.871 5.005 4.120 0.023 0.000 0.305 145 V C 0.648 176.820 176.094 0.130 0.000 1.412 145 V CA 0.704 63.088 62.300 0.140 0.000 1.086 145 V CB 0.621 32.524 31.823 0.133 0.000 0.964 145 V HN 1.296 nan 8.190 nan 0.000 0.439 146 G N 0.234 109.129 108.800 0.159 0.000 2.717 146 G HA2 0.568 4.542 3.960 0.023 0.000 0.300 146 G HA3 0.568 4.542 3.960 0.023 0.000 0.300 146 G C -1.268 173.740 174.900 0.181 0.000 1.424 146 G CA 0.143 45.334 45.100 0.152 0.000 1.033 146 G HN 0.963 nan 8.290 nan 0.000 0.577 147 V N -1.079 118.933 119.914 0.162 0.000 3.019 147 V HA 0.965 5.099 4.120 0.023 0.000 0.317 147 V C 0.382 176.546 176.094 0.116 0.000 1.094 147 V CA -0.614 61.774 62.300 0.147 0.000 1.000 147 V CB 2.034 33.927 31.823 0.117 0.000 1.060 147 V HN 1.523 nan 8.190 nan 0.000 0.443 148 S N 0.696 116.432 115.700 0.060 0.000 2.600 148 S HA 0.622 5.106 4.470 0.023 0.000 0.167 148 S C -0.623 173.938 174.600 -0.065 0.000 0.832 148 S CA 0.343 58.534 58.200 -0.016 0.000 0.927 148 S CB -0.644 62.555 63.200 -0.002 0.000 1.678 148 S HN 2.237 nan 8.310 nan 0.000 0.554 149 A N 0.833 123.594 122.820 -0.099 0.000 2.465 149 A HA 0.651 4.985 4.320 0.023 0.000 0.292 149 A C -0.356 177.143 177.584 -0.141 0.000 1.041 149 A CA -0.470 51.515 52.037 -0.086 0.000 0.718 149 A CB 0.550 19.540 19.000 -0.018 0.000 1.266 149 A HN 0.445 nan 8.150 nan 0.000 0.403 150 Y N 1.652 121.949 120.300 -0.005 0.000 2.716 150 Y HA -0.038 4.527 4.550 0.025 0.000 0.302 150 Y C 2.117 177.875 175.900 -0.237 0.000 1.160 150 Y CA 1.896 59.973 58.100 -0.038 0.000 1.362 150 Y CB 0.175 38.636 38.460 0.003 0.000 0.988 150 Y HN 0.781 nan 8.280 nan 0.000 0.546 151 G N -1.053 107.626 108.800 -0.203 0.000 2.939 151 G HA2 0.234 4.208 3.960 0.023 0.000 0.210 151 G HA3 0.234 4.208 3.960 0.023 0.000 0.210 151 G C 0.359 175.025 174.900 -0.391 0.000 1.160 151 G CA 0.044 44.803 45.100 -0.570 0.000 0.770 151 G HN 0.178 nan 8.290 nan 0.000 0.543 152 L N -0.229 120.836 121.223 -0.263 0.000 2.211 152 L HA 0.638 4.991 4.340 0.023 0.000 0.259 152 L C -0.486 176.341 176.870 -0.071 0.000 1.031 152 L CA -1.148 53.531 54.840 -0.269 0.000 0.877 152 L CB 1.968 43.731 42.059 -0.494 0.000 1.457 152 L HN 0.143 nan 8.230 nan 0.000 0.466 153 D N -1.270 119.094 120.400 -0.060 0.000 2.946 153 D HA 0.064 4.718 4.640 0.023 0.000 0.337 153 D C 0.050 175.882 176.300 -0.781 0.000 1.332 153 D CA -0.353 53.403 54.000 -0.407 0.000 0.935 153 D CB 0.779 41.333 40.800 -0.411 0.000 1.440 153 D HN 0.538 nan 8.370 nan 0.000 0.540 154 E N 0.062 119.264 120.200 -1.664 0.000 2.268 154 E HA -0.139 4.225 4.350 0.023 0.000 0.195 154 E C 1.706 178.036 176.600 -0.449 0.000 0.995 154 E CA 1.968 57.699 56.400 -1.116 0.000 0.836 154 E CB -0.464 28.637 29.700 -0.998 0.000 0.763 154 E HN 0.360 nan 8.360 nan 0.000 0.491 155 S N -0.211 115.266 115.700 -0.372 0.000 2.382 155 S HA -0.194 4.290 4.470 0.023 0.000 0.228 155 S C 1.720 176.185 174.600 -0.224 0.000 1.027 155 S CA 0.832 58.877 58.200 -0.258 0.000 0.991 155 S CB -1.012 62.027 63.200 -0.268 0.000 0.823 155 S HN 0.510 nan 8.310 nan 0.000 0.469 156 W N 1.813 122.964 121.300 -0.248 0.000 2.374 156 W HA 0.289 4.961 4.660 0.020 0.000 0.288 156 W C 0.587 177.009 176.519 -0.161 0.000 1.218 156 W CA -0.160 57.064 57.345 -0.200 0.000 1.245 156 W CB -0.530 28.799 29.460 -0.218 0.000 1.126 156 W HN 0.195 nan 8.180 nan 0.000 0.545 157 L N 1.587 122.841 121.223 0.051 0.000 2.698 157 L HA 0.109 4.463 4.340 0.023 0.000 0.272 157 L C 1.411 178.288 176.870 0.012 0.000 1.154 157 L CA 1.175 56.037 54.840 0.036 0.000 0.964 157 L CB -0.687 41.378 42.059 0.011 0.000 1.272 157 L HN 0.399 nan 8.230 nan 0.000 0.483 158 G N 2.276 111.098 108.800 0.036 0.000 2.179 158 G HA2 -0.209 3.765 3.960 0.023 0.000 0.220 158 G HA3 -0.209 3.765 3.960 0.023 0.000 0.220 158 G C 0.344 175.244 174.900 0.000 0.000 0.990 158 G CA -0.515 44.599 45.100 0.024 0.000 0.646 158 G HN 0.523 nan 8.290 nan 0.000 0.517 159 R N 0.675 121.161 120.500 -0.024 0.000 2.404 159 R HA 0.541 4.895 4.340 0.023 0.000 0.291 159 R C 0.282 176.566 176.300 -0.027 0.000 1.025 159 R CA -0.734 55.322 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 0.100 nan 8.270 nan 0.000 0.479 160 I N 5.394 125.943 120.570 -0.035 0.000 2.496 160 I HA 0.077 4.261 4.170 0.023 0.000 0.285 160 I C 0.615 176.720 176.117 -0.019 0.000 1.080 160 I CA -0.284 61.010 61.300 -0.009 0.000 1.404 160 I CB 0.705 38.697 38.000 -0.014 0.000 1.403 160 I HN 0.472 nan 8.210 nan 0.000 0.539 161 L N 6.735 127.964 121.223 0.011 0.000 2.334 161 L HA 0.115 4.469 4.340 0.023 0.000 0.286 161 L C 0.127 176.998 176.870 0.001 0.000 1.108 161 L CA -0.413 54.439 54.840 0.019 0.000 0.875 161 L CB -0.259 41.820 42.059 0.035 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 0.196 4.850 4.640 0.023 0.000 0.268 162 D C 0.876 177.167 176.300 -0.013 0.000 1.182 162 D CA -0.695 53.294 54.000 -0.018 0.000 1.087 162 D CB 0.565 41.347 40.800 -0.029 0.000 1.186 162 D HN 0.090 nan 8.370 nan 0.000 0.620 163 E N 0.114 120.303 120.200 -0.017 0.000 2.038 163 E HA -0.255 4.109 4.350 0.023 0.000 0.195 163 E C 1.949 178.546 176.600 -0.006 0.000 1.000 163 E CA 1.571 57.963 56.400 -0.012 0.000 0.803 163 E CB -0.927 28.764 29.700 -0.015 0.000 0.750 163 E HN 0.433 nan 8.360 nan 0.000 0.448 164 S N 0.945 116.635 115.700 -0.017 0.000 2.374 164 S HA -0.199 4.285 4.470 0.023 0.000 0.227 164 S C 2.143 176.740 174.600 -0.005 0.000 1.037 164 S CA 1.783 59.971 58.200 -0.021 0.000 1.024 164 S CB -0.229 62.942 63.200 -0.048 0.000 0.861 164 S HN 0.340 nan 8.310 nan 0.000 0.456 165 A N 1.231 124.045 122.820 -0.009 0.000 1.933 165 A HA 0.077 4.411 4.320 0.023 0.000 0.218 165 A C 2.319 180.000 177.584 0.162 0.000 1.175 165 A CA 1.407 53.476 52.037 0.054 0.000 0.628 165 A CB -0.816 18.204 19.000 0.033 0.000 0.814 165 A HN 0.606 nan 8.150 nan 0.000 0.444 166 L N -0.951 120.321 121.223 0.081 0.000 2.017 166 L HA -0.204 4.150 4.340 0.023 0.000 0.208 166 L C 2.631 179.545 176.870 0.073 0.000 1.073 166 L CA 1.985 56.865 54.840 0.067 0.000 0.745 166 L CB -0.314 41.759 42.059 0.023 0.000 0.894 166 L HN 0.371 nan 8.230 nan 0.000 0.432 167 E N 0.338 120.573 120.200 0.058 0.000 2.033 167 E HA -0.285 4.079 4.350 0.023 0.000 0.199 167 E C 1.970 178.623 176.600 0.087 0.000 1.011 167 E CA 1.864 58.296 56.400 0.053 0.000 0.815 167 E CB -0.107 29.614 29.700 0.035 0.000 0.755 167 E HN 0.454 nan 8.360 nan 0.000 0.451 168 E N -0.100 120.178 120.200 0.132 0.000 2.070 168 E HA -0.225 4.139 4.350 0.023 0.000 0.197 168 E C 2.248 178.969 176.600 0.202 0.000 1.004 168 E CA 1.207 57.730 56.400 0.204 0.000 0.805 168 E CB -0.288 29.602 29.700 0.316 0.000 0.744 168 E HN 0.249 nan 8.360 nan 0.000 0.451 169 L N 0.697 122.029 121.223 0.181 0.000 2.127 169 L HA -0.198 4.156 4.340 0.023 0.000 0.211 169 L C 2.384 179.282 176.870 0.046 0.000 1.089 169 L CA 0.783 55.645 54.840 0.036 0.000 0.757 169 L CB -0.261 41.790 42.059 -0.013 0.000 0.899 169 L HN 0.203 nan 8.230 nan 0.000 0.434 170 I N -1.028 119.575 120.570 0.056 0.000 2.286 170 I HA -0.226 3.958 4.170 0.023 0.000 0.245 170 I C 2.416 178.557 176.117 0.041 0.000 1.104 170 I CA 1.272 62.593 61.300 0.033 0.000 1.397 170 I CB -0.403 37.612 38.000 0.024 0.000 1.072 170 I HN 0.229 nan 8.210 nan 0.000 0.417 171 T N 1.574 116.167 114.554 0.064 0.000 2.701 171 T HA -0.077 4.287 4.350 0.023 0.000 0.263 171 T C 1.941 176.701 174.700 0.100 0.000 1.040 171 T CA 1.140 63.281 62.100 0.068 0.000 1.147 171 T CB -0.368 68.550 68.868 0.082 0.000 0.865 171 T HN 0.226 nan 8.240 nan 0.000 0.426 172 L N 1.791 123.108 121.223 0.156 0.000 2.261 172 L HA -0.112 4.242 4.340 0.023 0.000 0.216 172 L C 2.617 179.622 176.870 0.225 0.000 1.114 172 L CA 0.841 55.844 54.840 0.272 0.000 0.777 172 L CB -0.663 41.498 42.059 0.171 0.000 0.910 172 L HN 0.294 nan 8.230 nan 0.000 0.440 173 N N 0.817 119.579 118.700 0.103 0.000 2.290 173 N HA -0.154 4.600 4.740 0.023 0.000 0.179 173 N C 1.497 177.023 175.510 0.026 0.000 1.016 173 N CA 1.043 54.128 53.050 0.058 0.000 0.871 173 N CB 0.188 38.680 38.487 0.009 0.000 0.987 173 N HN 0.407 nan 8.380 nan 0.000 0.431 174 E N -0.140 120.067 120.200 0.012 0.000 2.516 174 E HA -0.017 4.347 4.350 0.023 0.000 0.199 174 E C 1.077 177.642 176.600 -0.058 0.000 1.069 174 E CA 0.496 56.884 56.400 -0.020 0.000 0.876 174 E CB 0.432 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 -0.852 119.497 120.400 -0.084 0.000 2.469 175 K HA 0.100 4.434 4.320 0.023 0.000 0.228 175 K C 1.007 177.428 176.600 -0.298 0.000 1.266 175 K CA 0.079 56.200 56.287 -0.276 0.000 0.775 175 K CB 0.120 32.308 32.500 -0.520 0.000 1.582 175 K HN 0.004 nan 8.250 nan 0.000 0.415 176 Y N 1.446 121.762 120.300 0.026 0.000 2.490 176 Y HA 0.200 4.764 4.550 0.024 0.000 0.281 176 Y C -0.096 175.823 175.900 0.031 0.000 1.174 176 Y CA -0.154 57.968 58.100 0.037 0.000 1.295 176 Y CB 0.147 38.644 38.460 0.060 0.000 1.062 176 Y HN -0.004 nan 8.280 nan 0.000 0.522 177 K N 0.481 120.957 120.400 0.125 0.000 3.239 177 K HA -0.137 4.197 4.320 0.023 0.000 0.270 177 K C -0.917 175.740 176.600 0.095 0.000 1.049 177 K CA 0.605 56.937 56.287 0.075 0.000 0.769 177 K CB -1.707 30.823 32.500 0.048 0.000 1.305 177 K HN 0.256 nan 8.250 nan 0.000 0.469 178 V N -0.227 119.754 119.914 0.111 0.000 2.385 178 V HA 0.361 4.495 4.120 0.023 0.000 0.269 178 V C 0.813 176.963 176.094 0.093 0.000 1.043 178 V CA -0.874 61.487 62.300 0.102 0.000 0.906 178 V CB 1.424 33.291 31.823 0.072 0.000 0.995 178 V HN 0.379 nan 8.190 nan 0.000 0.467 179 H N 3.762 122.843 119.070 0.018 0.000 3.187 179 H HA -0.000 4.569 4.556 0.022 0.000 0.286 179 H C 1.090 176.441 175.328 0.039 0.000 0.944 179 H CA 1.518 57.564 56.048 -0.004 0.000 1.429 179 H CB 1.726 31.455 29.762 -0.055 0.000 1.483 179 H HN 0.778 nan 8.280 nan 0.000 0.555 180 V N 4.986 124.948 119.914 0.081 0.000 2.720 180 V HA -0.183 3.951 4.120 0.023 0.000 0.256 180 V C 1.775 178.059 176.094 0.316 0.000 1.082 180 V CA 2.182 64.583 62.300 0.169 0.000 1.101 180 V CB -0.577 31.274 31.823 0.046 0.000 0.693 180 V HN 0.831 nan 8.190 nan 0.000 0.479 181 A N -1.149 121.915 122.820 0.407 0.000 2.345 181 A HA 0.515 4.849 4.320 0.023 0.000 0.225 181 A C 1.872 179.332 177.584 -0.206 0.000 1.243 181 A CA 0.854 53.021 52.037 0.216 0.000 0.875 181 A CB -0.371 18.800 19.000 0.284 0.000 0.929 181 A HN 1.501 nan 8.150 nan 0.000 0.502 182 G N -0.531 108.002 108.800 -0.446 0.000 2.179 182 G HA2 -0.261 3.713 3.960 0.023 0.000 0.260 182 G HA3 -0.261 3.713 3.960 0.023 0.000 0.260 182 G C 0.060 174.564 174.900 -0.661 0.000 0.977 182 G CA 0.406 44.789 45.100 -1.195 0.000 0.641 182 G HN 0.519 nan 8.290 nan 0.000 0.533 183 E N 0.071 119.847 120.200 -0.706 0.000 2.529 183 E HA 0.426 4.790 4.350 0.023 0.000 0.259 183 E C 1.271 177.621 176.600 -0.416 0.000 0.966 183 E CA 1.706 57.684 56.400 -0.705 0.000 0.937 183 E CB 0.184 29.135 29.700 -1.249 0.000 0.923 183 E HN 1.603 nan 8.360 nan 0.000 0.468 184 G N 2.318 110.970 108.800 -0.246 0.000 2.131 184 G HA2 -0.088 3.886 3.960 0.023 0.000 0.201 184 G HA3 -0.088 3.886 3.960 0.023 0.000 0.201 184 G C 0.882 175.726 174.900 -0.093 0.000 1.000 184 G CA 0.221 45.247 45.100 -0.122 0.000 0.680 184 G HN 1.334 nan 8.290 nan 0.000 0.514 185 G N -0.699 108.024 108.800 -0.127 0.000 2.184 185 G HA2 -0.317 3.657 3.960 0.023 0.000 0.264 185 G HA3 -0.317 3.657 3.960 0.023 0.000 0.264 185 G C 1.152 176.004 174.900 -0.080 0.000 0.975 185 G CA 1.273 46.321 45.100 -0.087 0.000 0.642 185 G HN 0.825 nan 8.290 nan 0.000 0.536 186 E N -0.763 119.364 120.200 -0.121 0.000 2.108 186 E HA -0.111 4.253 4.350 0.023 0.000 0.203 186 E C 1.162 177.817 176.600 0.092 0.000 1.022 186 E CA 2.021 58.400 56.400 -0.036 0.000 0.823 186 E CB -0.297 29.369 29.700 -0.058 0.000 0.744 186 E HN 1.238 nan 8.360 nan 0.000 0.456 187 F N -2.154 117.765 119.950 -0.052 0.000 2.741 187 F HA 0.570 5.111 4.527 0.022 0.000 0.311 187 F C -0.762 175.037 175.800 -0.002 0.000 1.149 187 F CA -1.261 56.719 58.000 -0.034 0.000 0.930 187 F CB 1.332 40.291 39.000 -0.068 0.000 1.312 187 F HN -0.277 nan 8.300 nan 0.000 0.450 188 E N 0.538 120.910 120.200 0.287 0.000 2.249 188 E HA 0.756 5.120 4.350 0.023 0.000 0.263 188 E C -1.229 175.559 176.600 0.314 0.000 0.950 188 E CA -0.747 55.770 56.400 0.196 0.000 0.827 188 E CB 2.234 32.015 29.700 0.135 0.000 1.220 188 E HN 0.893 nan 8.360 nan 0.000 0.411 189 T N -0.875 113.827 114.554 0.247 0.000 2.865 189 T HA 0.604 4.968 4.350 0.023 0.000 0.294 189 T C -1.201 173.674 174.700 0.291 0.000 1.119 189 T CA -0.773 61.488 62.100 0.268 0.000 1.007 189 T CB 1.108 70.128 68.868 0.254 0.000 1.225 189 T HN 0.351 nan 8.240 nan 0.000 0.515 190 F N 1.439 121.453 119.950 0.106 0.000 2.617 190 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 190 F C -1.204 174.660 175.800 0.107 0.000 1.179 190 F CA -1.256 56.802 58.000 0.096 0.000 0.965 190 F CB 1.484 40.540 39.000 0.092 0.000 1.232 190 F HN 0.568 nan 8.300 nan 0.000 0.461 191 V N 8.203 127.824 119.914 -0.489 0.000 2.439 191 V HA 0.068 4.202 4.120 0.023 0.000 0.271 191 V C 1.094 176.844 176.094 -0.573 0.000 1.040 191 V CA 0.174 62.236 62.300 -0.396 0.000 1.002 191 V CB 0.718 32.381 31.823 -0.268 0.000 1.000 191 V HN 0.905 nan 8.190 nan 0.000 0.477 192 L N 2.355 123.395 121.223 -0.306 0.000 2.202 192 L HA 0.229 4.583 4.340 0.023 0.000 0.205 192 L C 0.855 177.746 176.870 0.034 0.000 1.083 192 L CA 1.003 55.792 54.840 -0.084 0.000 0.790 192 L CB 0.115 42.193 42.059 0.031 0.000 0.942 192 L HN 0.694 nan 8.230 nan 0.000 0.452 196 L N -0.338 120.932 121.223 0.079 0.000 2.240 196 L HA 0.226 4.580 4.340 0.023 0.000 0.211 196 L C 1.106 178.164 176.870 0.314 0.000 1.106 196 L CA 0.306 55.265 54.840 0.199 0.000 0.793 196 L CB -0.324 41.867 42.059 0.221 0.000 0.927 196 L HN -0.044 nan 8.230 nan 0.000 0.446 197 F N 1.303 121.265 119.950 0.020 0.000 2.602 197 F HA -0.100 4.418 4.527 -0.015 0.000 0.385 197 F C 1.517 177.393 175.800 0.126 0.000 1.063 197 F CA -0.103 57.929 58.000 0.054 0.000 1.233 197 F CB 0.538 39.545 39.000 0.011 0.000 1.067 197 F HN -0.017 nan 8.300 nan 0.000 0.564 198 K N 3.316 123.866 120.400 0.251 0.000 2.365 198 K HA 0.013 4.347 4.320 0.023 0.000 0.197 198 K C -0.810 175.685 176.600 -0.175 0.000 1.042 198 K CA 0.715 57.027 56.287 0.041 0.000 0.987 198 K CB 0.293 32.694 32.500 -0.166 0.000 0.779 198 K HN 0.442 nan 8.250 nan 0.000 0.484 199 Y N 0.302 120.684 120.300 0.137 0.000 2.545 199 Y HA 0.277 4.830 4.550 0.005 0.000 0.348 199 Y C -0.264 175.724 175.900 0.147 0.000 1.002 199 Y CA -1.275 56.887 58.100 0.103 0.000 1.039 199 Y CB 1.482 39.957 38.460 0.024 0.000 1.271 199 Y HN -0.315 nan 8.280 nan 0.000 0.467 200 K N 3.266 123.834 120.400 0.280 0.000 2.156 200 K HA 0.572 4.906 4.320 0.023 0.000 0.271 200 K C -1.123 175.567 176.600 0.150 0.000 0.995 200 K CA -0.302 56.115 56.287 0.216 0.000 0.890 200 K CB 0.686 33.261 32.500 0.125 0.000 1.073 200 K HN 0.732 nan 8.250 nan 0.000 0.454 201 I N 3.718 124.380 120.570 0.154 0.000 2.385 201 I HA 0.233 4.417 4.170 0.023 0.000 0.294 201 I C -0.558 175.561 176.117 0.003 0.000 0.988 201 I CA -1.112 60.237 61.300 0.082 0.000 1.265 201 I CB 1.791 39.916 38.000 0.208 0.000 1.388 201 I HN 0.258 nan 8.210 nan 0.000 0.480 202 V N 6.602 126.416 119.914 -0.167 0.000 2.525 202 V HA 0.249 4.383 4.120 0.023 0.000 0.299 202 V C -0.061 175.970 176.094 -0.104 0.000 1.034 202 V CA -0.732 61.459 62.300 -0.183 0.000 0.863 202 V CB 1.996 33.594 31.823 -0.375 0.000 0.999 202 V HN 0.396 nan 8.190 nan 0.000 0.423 203 V N 4.439 124.367 119.914 0.024 0.000 2.488 203 V HA 0.231 4.365 4.120 0.023 0.000 0.277 203 V C 0.679 176.816 176.094 0.071 0.000 1.046 203 V CA 0.139 62.472 62.300 0.056 0.000 0.986 203 V CB 1.148 33.013 31.823 0.069 0.000 0.989 203 V HN 0.925 nan 8.190 nan 0.000 0.475 204 D N 3.060 123.514 120.400 0.090 0.000 2.338 204 D HA 0.095 4.749 4.640 0.023 0.000 0.224 204 D C 0.728 177.061 176.300 0.055 0.000 0.967 204 D CA 0.582 54.640 54.000 0.097 0.000 0.896 204 D CB 0.845 41.725 40.800 0.133 0.000 1.028 204 D HN 0.443 nan 8.370 nan 0.000 0.493 205 K N 0.557 120.982 120.400 0.042 0.000 2.426 205 K HA 0.598 4.932 4.320 0.023 0.000 0.254 205 K C -1.764 174.845 176.600 0.015 0.000 0.936 205 K CA -0.498 55.804 56.287 0.024 0.000 0.801 205 K CB 2.265 34.775 32.500 0.017 0.000 1.139 205 K HN -0.073 nan 8.250 nan 0.000 0.424 206 A N 4.120 126.947 122.820 0.013 0.000 2.359 206 A HA 0.461 4.795 4.320 0.023 0.000 0.303 206 A C -1.453 176.136 177.584 0.009 0.000 1.066 206 A CA -0.756 51.286 52.037 0.009 0.000 0.730 206 A CB 1.201 20.209 19.000 0.014 0.000 1.211 206 A HN 0.676 nan 8.150 nan 0.000 0.439 207 K N 2.951 123.357 120.400 0.010 0.000 2.450 207 K HA 0.403 4.737 4.320 0.023 0.000 0.257 207 K C -0.803 175.813 176.600 0.027 0.000 0.953 207 K CA -0.439 55.857 56.287 0.015 0.000 0.844 207 K CB 0.780 33.285 32.500 0.007 0.000 1.103 207 K HN 0.764 nan 8.250 nan 0.000 0.429 208 K N 2.183 122.606 120.400 0.038 0.000 2.206 208 K HA 0.338 4.672 4.320 0.023 0.000 0.264 208 K C -0.947 175.708 176.600 0.092 0.000 0.967 208 K CA -0.968 55.356 56.287 0.062 0.000 0.844 208 K CB 2.095 34.628 32.500 0.055 0.000 1.099 208 K HN 0.213 nan 8.250 nan 0.000 0.441 209 V N 5.271 125.252 119.914 0.110 0.000 2.293 209 V HA 0.340 4.474 4.120 0.023 0.000 0.275 209 V C -1.452 174.759 176.094 0.196 0.000 1.021 209 V CA -0.488 61.886 62.300 0.124 0.000 0.815 209 V CB -0.082 31.787 31.823 0.077 0.000 1.025 209 V HN 0.848 nan 8.190 nan 0.000 0.448 210 W N 5.086 126.392 121.300 0.010 0.000 2.497 210 W HA 0.712 5.388 4.660 0.026 0.000 0.359 210 W C -0.385 176.135 176.519 0.003 0.000 1.131 210 W CA -0.732 56.617 57.345 0.006 0.000 1.280 210 W CB 1.769 31.235 29.460 0.009 0.000 1.319 210 W HN 0.571 nan 8.180 nan 0.000 0.626 211 E N 4.832 124.567 120.200 -0.776 0.000 2.185 211 E HA 0.346 4.710 4.350 0.023 0.000 0.261 211 E C -1.800 174.019 176.600 -1.302 0.000 0.879 211 E CA -2.551 53.416 56.400 -0.721 0.000 0.756 211 E CB 2.149 31.579 29.700 -0.451 0.000 1.152 211 E HN 0.059 nan 8.360 nan 0.000 0.416 212 P HA -0.200 nan 4.420 nan 0.000 0.213 212 P C 1.437 178.475 177.300 -0.438 0.000 1.170 212 P CA 1.587 64.241 63.100 -0.745 0.000 0.893 212 P CB -0.237 31.318 31.700 -0.242 0.000 0.784 213 C N -0.550 118.599 119.300 -0.252 0.000 2.363 213 C HA -0.123 4.351 4.460 0.023 0.000 0.274 213 C C 2.288 177.253 174.990 -0.041 0.000 1.183 213 C CA 1.775 60.730 59.018 -0.105 0.000 1.771 213 C CB -2.509 25.183 27.740 -0.080 0.000 2.059 213 C HN 0.422 nan 8.230 nan 0.000 0.455 214 T N -2.560 111.894 114.554 -0.167 0.000 2.886 214 T HA 0.439 4.803 4.350 0.023 0.000 0.259 214 T C 0.902 175.340 174.700 -0.436 0.000 1.125 214 T CA 0.591 62.600 62.100 -0.150 0.000 0.988 214 T CB 0.765 69.541 68.868 -0.152 0.000 2.203 214 T HN 0.418 nan 8.240 nan 0.000 0.552 215 S N -0.856 114.522 115.700 -0.537 0.000 2.666 215 S HA 0.305 4.789 4.470 0.023 0.000 0.239 215 S C 0.314 174.863 174.600 -0.086 0.000 1.031 215 S CA -0.468 57.555 58.200 -0.294 0.000 1.015 215 S CB -0.407 62.520 63.200 -0.454 0.000 0.981 215 S HN 0.651 nan 8.310 nan 0.000 0.547 216 S N 2.214 117.784 115.700 -0.217 0.000 2.629 216 S HA 0.451 4.935 4.470 0.023 0.000 0.302 216 S C 0.409 175.001 174.600 -0.014 0.000 1.244 216 S CA 0.387 58.529 58.200 -0.097 0.000 1.098 216 S CB 0.295 63.423 63.200 -0.119 0.000 0.858 216 S HN 0.660 nan 8.310 nan 0.000 0.502 217 G N 1.949 110.877 108.800 0.213 0.000 2.694 217 G HA2 0.724 4.698 3.960 0.023 0.000 0.290 217 G HA3 0.724 4.698 3.960 0.023 0.000 0.290 217 G C -1.331 173.697 174.900 0.213 0.000 1.386 217 G CA -0.846 44.493 45.100 0.399 0.000 0.872 217 G HN 0.557 nan 8.290 nan 0.000 0.475 218 K N -0.248 120.264 120.400 0.186 0.000 2.580 218 K HA 0.405 4.739 4.320 0.023 0.000 0.258 218 K C -2.151 174.507 176.600 0.098 0.000 0.936 218 K CA -0.745 55.615 56.287 0.122 0.000 0.852 218 K CB 2.099 34.656 32.500 0.095 0.000 1.329 218 K HN 0.471 nan 8.250 nan 0.000 0.430 219 L N 5.974 127.244 121.223 0.077 0.000 2.272 219 L HA 0.555 4.909 4.340 0.023 0.000 0.289 219 L C -1.167 175.720 176.870 0.028 0.000 1.032 219 L CA -0.221 54.651 54.840 0.052 0.000 0.810 219 L CB 1.058 43.147 42.059 0.050 0.000 1.205 219 L HN 0.601 nan 8.230 nan 0.000 0.422 220 I N 6.474 127.055 120.570 0.019 0.000 2.312 220 I HA 0.274 4.458 4.170 0.023 0.000 0.290 220 I C -0.305 175.802 176.117 -0.017 0.000 1.008 220 I CA -0.659 60.642 61.300 0.001 0.000 1.226 220 I CB 1.160 39.166 38.000 0.010 0.000 1.371 220 I HN 0.400 nan 8.210 nan 0.000 0.468 221 I N 6.897 127.437 120.570 -0.049 0.000 2.421 221 I HA 0.068 4.252 4.170 0.023 0.000 0.291 221 I C 1.230 177.326 176.117 -0.035 0.000 1.089 221 I CA 0.424 61.692 61.300 -0.054 0.000 1.354 221 I CB 0.215 38.141 38.000 -0.124 0.000 1.413 221 I HN 0.721 nan 8.210 nan 0.000 0.513 222 E N 4.432 124.623 120.200 -0.015 0.000 2.216 222 E HA 0.077 4.441 4.350 0.023 0.000 0.192 222 E C -0.068 176.532 176.600 0.000 0.000 0.973 222 E CA 0.521 56.915 56.400 -0.011 0.000 0.851 222 E CB 0.511 30.205 29.700 -0.010 0.000 0.804 222 E HN 0.630 nan 8.360 nan 0.000 0.477 223 E N -0.276 119.932 120.200 0.013 0.000 2.290 223 E HA 0.609 4.973 4.350 0.023 0.000 0.274 223 E C -1.580 175.055 176.600 0.059 0.000 0.889 223 E CA -0.519 55.902 56.400 0.035 0.000 0.760 223 E CB 2.373 32.097 29.700 0.040 0.000 1.206 223 E HN 0.119 nan 8.360 nan 0.000 0.419 224 A N 2.798 125.665 122.820 0.079 0.000 2.606 224 A HA 0.732 5.066 4.320 0.023 0.000 0.293 224 A C -1.567 176.101 177.584 0.141 0.000 1.082 224 A CA -0.779 51.313 52.037 0.092 0.000 0.685 224 A CB 1.519 20.549 19.000 0.050 0.000 1.284 224 A HN 0.718 nan 8.150 nan 0.000 0.408 225 H N -0.303 118.799 119.070 0.053 0.000 2.990 225 H HA 0.716 5.322 4.556 0.085 0.000 0.343 225 H C -1.950 173.411 175.328 0.054 0.000 1.270 225 H CA -0.998 55.072 56.048 0.036 0.000 1.118 225 H CB 0.855 30.633 29.762 0.027 0.000 1.861 225 H HN 0.566 nan 8.280 nan 0.000 0.544 226 L N 1.070 122.332 121.223 0.065 0.000 2.322 226 L HA 0.427 4.781 4.340 0.023 0.000 0.279 226 L C 0.045 177.037 176.870 0.203 0.000 1.036 226 L CA -0.476 54.387 54.840 0.040 0.000 0.807 226 L CB 1.531 43.548 42.059 -0.070 0.000 1.226 226 L HN 0.565 nan 8.230 nan 0.000 0.433 227 E N 1.365 121.690 120.200 0.210 0.000 2.199 227 E HA 0.317 4.681 4.350 0.023 0.000 0.265 227 E C -0.974 175.800 176.600 0.290 0.000 0.882 227 E CA -0.525 56.030 56.400 0.257 0.000 0.759 227 E CB 2.185 32.005 29.700 0.198 0.000 1.148 227 E HN 0.540 nan 8.360 nan 0.000 0.412 228 S N 2.140 118.014 115.700 0.290 0.000 2.569 228 S HA 0.058 4.542 4.470 0.023 0.000 0.274 228 S C -0.122 174.522 174.600 0.073 0.000 1.353 228 S CA 0.234 58.533 58.200 0.165 0.000 1.023 228 S CB 0.382 63.655 63.200 0.122 0.000 0.876 228 S HN 0.312 nan 8.310 nan 0.000 0.540 229 K N 2.032 122.435 120.400 0.005 0.000 2.572 229 K HA 0.288 4.622 4.320 0.023 0.000 0.244 229 K C -0.370 176.294 176.600 0.107 0.000 0.965 229 K CA -0.516 55.815 56.287 0.073 0.000 0.943 229 K CB 0.966 33.537 32.500 0.118 0.000 1.154 229 K HN 0.282 nan 8.250 nan 0.000 0.447 230 L N 3.695 124.958 121.223 0.066 0.000 2.627 230 L HA -0.014 4.340 4.340 0.023 0.000 0.233 230 L C 1.356 178.276 176.870 0.082 0.000 1.144 230 L CA 1.138 56.012 54.840 0.057 0.000 0.892 230 L CB -0.459 41.618 42.059 0.029 0.000 1.039 230 L HN 0.645 nan 8.230 nan 0.000 0.442 231 E N -0.115 120.144 120.200 0.098 0.000 2.204 231 E HA -0.157 4.207 4.350 0.023 0.000 0.195 231 E C 0.545 177.210 176.600 0.108 0.000 0.990 231 E CA 0.752 57.178 56.400 0.043 0.000 0.821 231 E CB -0.334 29.330 29.700 -0.061 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 4.569 4.556 0.022 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