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 1wy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNCLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 N N 3.454 122.046 118.700 -0.180 0.000 2.478 2 N HA 0.729 5.467 4.740 -0.003 0.000 0.275 2 N C -2.473 172.784 175.510 -0.422 0.000 1.221 2 N CA -1.720 51.095 53.050 -0.392 0.000 0.979 2 N CB 0.102 38.226 38.487 -0.606 0.000 1.202 2 N HN 0.146 nan 8.380 nan 0.000 0.564 3 P HA -0.220 nan 4.420 nan 0.000 0.216 3 P C 0.990 178.213 177.300 -0.129 0.000 1.150 3 P CA 1.533 64.429 63.100 -0.340 0.000 0.843 3 P CB 0.198 31.680 31.700 -0.364 0.000 0.787 4 E N -0.095 119.950 120.200 -0.258 0.000 2.015 4 E HA -0.167 4.182 4.350 -0.003 0.000 0.191 4 E C 2.008 178.699 176.600 0.151 0.000 0.991 4 E CA 1.982 58.359 56.400 -0.039 0.000 0.802 4 E CB -0.478 29.219 29.700 -0.005 0.000 0.759 4 E HN 0.200 nan 8.360 nan 0.000 0.447 5 S N 0.215 115.939 115.700 0.039 0.000 2.442 5 S HA -0.162 4.306 4.470 -0.003 0.000 0.236 5 S C 2.033 176.666 174.600 0.055 0.000 1.007 5 S CA 0.959 59.190 58.200 0.053 0.000 0.965 5 S CB -0.283 62.925 63.200 0.013 0.000 0.773 5 S HN 0.252 nan 8.310 nan 0.000 0.504 6 R N 0.680 121.205 120.500 0.041 0.000 2.075 6 R HA -0.006 4.333 4.340 -0.003 0.000 0.232 6 R C 1.959 178.307 176.300 0.081 0.000 1.126 6 R CA 1.526 57.650 56.100 0.040 0.000 0.963 6 R CB -0.413 29.893 30.300 0.010 0.000 0.858 6 R HN 0.404 nan 8.270 nan 0.000 0.435 7 V N 0.759 120.754 119.914 0.135 0.000 2.283 7 V HA -0.200 3.919 4.120 -0.003 0.000 0.243 7 V C 2.172 178.325 176.094 0.100 0.000 1.039 7 V CA 1.300 63.663 62.300 0.104 0.000 1.016 7 V CB -0.351 31.498 31.823 0.043 0.000 0.650 7 V HN 0.231 nan 8.190 nan 0.000 0.449 8 I N 0.226 120.875 120.570 0.133 0.000 2.248 8 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 8 I C 2.584 178.735 176.117 0.057 0.000 1.107 8 I CA 1.588 62.939 61.300 0.085 0.000 1.373 8 I CB -0.747 37.301 38.000 0.081 0.000 1.055 8 I HN 0.232 nan 8.210 nan 0.000 0.418 9 R N 0.711 121.251 120.500 0.066 0.000 2.096 9 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 9 R C 2.114 178.482 176.300 0.112 0.000 1.127 9 R CA 1.411 57.550 56.100 0.065 0.000 0.968 9 R CB -0.058 30.274 30.300 0.052 0.000 0.861 9 R HN 0.313 nan 8.270 nan 0.000 0.440 10 K N -0.190 120.294 120.400 0.140 0.000 2.167 10 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 10 K C 1.993 178.755 176.600 0.269 0.000 1.052 10 K CA 0.957 57.387 56.287 0.239 0.000 0.956 10 K CB 0.206 32.845 32.500 0.232 0.000 0.735 10 K HN 0.024 nan 8.250 nan 0.000 0.451 11 V N 1.909 121.931 119.914 0.181 0.000 2.323 11 V HA -0.203 3.915 4.120 -0.003 0.000 0.244 11 V C 2.183 178.404 176.094 0.211 0.000 1.041 11 V CA 1.463 63.873 62.300 0.183 0.000 1.025 11 V CB -0.363 31.569 31.823 0.182 0.000 0.656 11 V HN 0.264 nan 8.190 nan 0.000 0.451 12 L N 0.198 121.511 121.223 0.150 0.000 2.083 12 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 12 L C 2.723 179.715 176.870 0.203 0.000 1.083 12 L CA 1.571 56.499 54.840 0.146 0.000 0.752 12 L CB -0.828 41.231 42.059 0.001 0.000 0.899 12 L HN 0.379 nan 8.230 nan 0.000 0.433 13 A N -0.133 122.810 122.820 0.206 0.000 1.933 13 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 13 A C 2.312 180.063 177.584 0.279 0.000 1.175 13 A CA 1.244 53.429 52.037 0.246 0.000 0.628 13 A CB -0.576 18.590 19.000 0.276 0.000 0.814 13 A HN 0.387 nan 8.150 nan 0.000 0.444 14 L N -0.866 120.476 121.223 0.199 0.000 2.056 14 L HA -0.218 4.120 4.340 -0.003 0.000 0.207 14 L C 2.794 179.654 176.870 -0.016 0.000 1.078 14 L CA 2.306 57.088 54.840 -0.097 0.000 0.749 14 L CB -0.351 41.530 42.059 -0.297 0.000 0.901 14 L HN 0.551 nan 8.230 nan 0.000 0.433 15 Q N 0.559 120.424 119.800 0.109 0.000 2.096 15 Q HA -0.287 4.051 4.340 -0.003 0.000 0.204 15 Q C 1.787 177.874 176.000 0.144 0.000 0.982 15 Q CA 2.486 58.386 55.803 0.162 0.000 0.850 15 Q CB -0.364 28.647 28.738 0.453 0.000 0.901 15 Q HN 0.516 nan 8.270 nan 0.000 0.422 16 N N -0.531 118.270 118.700 0.169 0.000 2.188 16 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 16 N C 0.894 176.458 175.510 0.091 0.000 1.018 16 N CA 1.631 54.763 53.050 0.137 0.000 0.858 16 N CB -0.075 38.500 38.487 0.146 0.000 0.989 16 N HN 0.265 nan 8.380 nan 0.000 0.426 17 D N -0.353 120.101 120.400 0.091 0.000 2.162 17 D HA -0.039 4.600 4.640 -0.003 0.000 0.203 17 D C 1.088 177.388 176.300 0.000 0.000 0.967 17 D CA 0.919 54.959 54.000 0.067 0.000 0.840 17 D CB 0.036 40.918 40.800 0.137 0.000 0.972 17 D HN 0.399 nan 8.370 nan 0.000 0.482 18 E N -0.078 120.091 120.200 -0.051 0.000 2.514 18 E HA 0.043 4.391 4.350 -0.003 0.000 0.215 18 E C -0.074 176.465 176.600 -0.103 0.000 0.946 18 E CA 0.007 56.343 56.400 -0.108 0.000 1.038 18 E CB 0.936 30.509 29.700 -0.212 0.000 1.069 18 E HN -0.038 nan 8.360 nan 0.000 0.503 19 K N 1.399 121.760 120.400 -0.065 0.000 3.393 19 K HA -0.165 4.154 4.320 -0.003 0.000 0.272 19 K C 0.934 177.438 176.600 -0.159 0.000 1.004 19 K CA 0.178 56.432 56.287 -0.055 0.000 0.764 19 K CB -1.896 30.586 32.500 -0.031 0.000 1.373 19 K HN 0.164 nan 8.250 nan 0.000 0.458 20 I N -0.687 119.719 120.570 -0.274 0.000 2.151 20 I HA -0.198 3.970 4.170 -0.003 0.000 0.243 20 I C 1.312 176.993 176.117 -0.726 0.000 1.080 20 I CA 1.596 62.558 61.300 -0.564 0.000 1.339 20 I CB -0.476 37.057 38.000 -0.778 0.000 1.039 20 I HN 0.164 nan 8.210 nan 0.000 0.409 21 F N 0.406 120.205 119.950 -0.251 0.000 2.458 21 F HA 0.321 4.846 4.527 -0.003 0.000 0.336 21 F C 0.612 176.364 175.800 -0.080 0.000 1.114 21 F CA -0.437 57.437 58.000 -0.210 0.000 0.987 21 F CB 1.537 40.302 39.000 -0.392 0.000 1.130 21 F HN -0.097 nan 8.300 nan 0.000 0.458 22 S N 0.587 116.363 115.700 0.128 0.000 2.745 22 S HA 0.530 4.998 4.470 -0.003 0.000 0.232 22 S C 0.207 174.846 174.600 0.065 0.000 0.804 22 S CA -0.011 58.237 58.200 0.080 0.000 1.071 22 S CB 0.442 63.660 63.200 0.031 0.000 1.480 22 S HN 1.205 nan 8.310 nan 0.000 0.467 23 G N 0.597 109.448 108.800 0.085 0.000 2.977 23 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.211 23 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.211 23 G C -0.343 174.595 174.900 0.062 0.000 0.994 23 G CA -0.546 44.588 45.100 0.057 0.000 0.795 23 G HN 0.478 nan 8.290 nan 0.000 0.518 24 E N 0.802 121.062 120.200 0.100 0.000 2.415 24 E HA 0.540 4.888 4.350 -0.003 0.000 0.262 24 E C 1.292 177.930 176.600 0.063 0.000 1.038 24 E CA 0.152 56.614 56.400 0.102 0.000 0.921 24 E CB 0.647 30.464 29.700 0.195 0.000 0.950 24 E HN 0.222 nan 8.360 nan 0.000 0.438 25 R N 1.852 122.376 120.500 0.040 0.000 2.412 25 R HA 0.214 4.552 4.340 -0.003 0.000 0.212 25 R C -0.012 176.299 176.300 0.018 0.000 0.878 25 R CA 0.233 56.341 56.100 0.013 0.000 1.022 25 R CB 0.397 30.693 30.300 -0.008 0.000 1.265 25 R HN 0.305 nan 8.270 nan 0.000 0.620 26 R N 1.012 121.538 120.500 0.043 0.000 2.388 26 R HA 0.466 4.804 4.340 -0.003 0.000 0.314 26 R C -1.058 175.466 176.300 0.373 0.000 0.959 26 R CA -0.378 55.789 56.100 0.110 0.000 0.851 26 R CB 2.644 32.820 30.300 -0.207 0.000 1.168 26 R HN -0.221 nan 8.270 nan 0.000 0.472 27 V N 4.608 124.744 119.914 0.370 0.000 2.398 27 V HA 0.328 4.447 4.120 -0.003 0.000 0.286 27 V C -0.579 175.587 176.094 0.120 0.000 1.026 27 V CA -0.878 61.584 62.300 0.269 0.000 0.868 27 V CB 1.684 33.587 31.823 0.133 0.000 0.982 27 V HN 0.474 nan 8.190 nan 0.000 0.443 28 L N 6.643 127.789 121.223 -0.128 0.000 2.272 28 L HA 0.587 4.925 4.340 -0.003 0.000 0.289 28 L C -0.338 176.443 176.870 -0.148 0.000 1.032 28 L CA 0.193 54.765 54.840 -0.448 0.000 0.810 28 L CB 0.973 42.591 42.059 -0.736 0.000 1.205 28 L HN 0.504 nan 8.230 nan 0.000 0.422 29 I N 4.777 125.311 120.570 -0.060 0.000 2.365 29 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 29 I C 0.539 176.706 176.117 0.084 0.000 1.004 29 I CA -0.582 60.755 61.300 0.060 0.000 1.311 29 I CB 1.655 39.749 38.000 0.156 0.000 1.401 29 I HN 0.790 nan 8.210 nan 0.000 0.491 30 A N 7.235 130.092 122.820 0.062 0.000 2.797 30 A HA 0.165 4.483 4.320 -0.003 0.000 0.296 30 A C -0.412 177.275 177.584 0.173 0.000 1.580 30 A CA -0.015 52.044 52.037 0.038 0.000 1.277 30 A CB -0.788 18.169 19.000 -0.072 0.000 1.101 30 A HN 0.551 nan 8.150 nan 0.000 0.562 31 F N 3.612 123.625 119.950 0.105 0.000 2.406 31 F HA 0.234 4.759 4.527 -0.003 0.000 0.358 31 F C 1.541 177.514 175.800 0.289 0.000 1.161 31 F CA 0.003 58.092 58.000 0.149 0.000 1.185 31 F CB 0.693 39.769 39.000 0.126 0.000 1.421 31 F HN 0.546 nan 8.300 nan 0.000 0.576 32 S N 2.280 117.959 115.700 -0.036 0.000 2.414 32 S HA 0.201 4.669 4.470 -0.003 0.000 0.227 32 S C 1.736 176.307 174.600 -0.048 0.000 1.022 32 S CA 0.644 58.919 58.200 0.126 0.000 0.958 32 S CB -0.098 63.138 63.200 0.060 0.000 0.797 32 S HN 1.213 nan 8.310 nan 0.000 0.493 33 G N 0.319 108.754 108.800 -0.607 0.000 2.211 33 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.201 33 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.201 33 G C 0.408 175.155 174.900 -0.254 0.000 0.997 33 G CA -0.152 44.665 45.100 -0.471 0.000 0.652 33 G HN 0.997 nan 8.290 nan 0.000 0.500 34 G N -0.179 108.496 108.800 -0.209 0.000 2.616 34 G HA2 0.559 4.517 3.960 -0.003 0.000 0.268 34 G HA3 0.559 4.517 3.960 -0.003 0.000 0.268 34 G C 1.486 176.267 174.900 -0.198 0.000 1.213 34 G CA 0.711 45.750 45.100 -0.102 0.000 0.926 34 G HN 1.001 nan 8.290 nan 0.000 0.523 35 V N -0.043 119.612 119.914 -0.431 0.000 2.282 35 V HA -0.212 3.906 4.120 -0.003 0.000 0.249 35 V C 2.336 178.229 176.094 -0.335 0.000 1.057 35 V CA 2.358 64.238 62.300 -0.700 0.000 1.032 35 V CB -0.776 30.393 31.823 -1.088 0.000 0.645 35 V HN 0.569 nan 8.190 nan 0.000 0.447 36 D N 0.364 120.633 120.400 -0.218 0.000 2.106 36 D HA -0.179 4.459 4.640 -0.003 0.000 0.191 36 D C 2.450 178.722 176.300 -0.047 0.000 0.997 36 D CA 2.031 55.985 54.000 -0.078 0.000 0.834 36 D CB -0.513 40.324 40.800 0.062 0.000 0.956 36 D HN 0.465 nan 8.370 nan 0.000 0.448 37 S N -0.338 115.303 115.700 -0.097 0.000 2.353 37 S HA -0.133 4.335 4.470 -0.003 0.000 0.222 37 S C 2.218 176.825 174.600 0.012 0.000 1.035 37 S CA 0.961 59.089 58.200 -0.120 0.000 1.025 37 S CB -0.249 62.664 63.200 -0.477 0.000 0.902 37 S HN 0.055 nan 8.310 nan 0.000 0.440 38 V N 1.091 120.979 119.914 -0.043 0.000 2.343 38 V HA -0.109 4.009 4.120 -0.003 0.000 0.247 38 V C 2.316 178.554 176.094 0.241 0.000 1.051 38 V CA 1.592 63.986 62.300 0.157 0.000 1.036 38 V CB -0.624 31.308 31.823 0.181 0.000 0.654 38 V HN 0.368 nan 8.190 nan 0.000 0.451 39 V N -0.231 119.738 119.914 0.092 0.000 2.427 39 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 39 V C 2.346 178.438 176.094 -0.004 0.000 1.051 39 V CA 1.835 64.141 62.300 0.011 0.000 1.048 39 V CB -0.503 31.213 31.823 -0.179 0.000 0.666 39 V HN 0.531 nan 8.190 nan 0.000 0.456 40 L N 0.307 121.563 121.223 0.055 0.000 2.012 40 L HA -0.173 4.166 4.340 -0.003 0.000 0.210 40 L C 2.427 179.405 176.870 0.181 0.000 1.073 40 L CA 2.655 57.559 54.840 0.107 0.000 0.748 40 L CB -1.156 40.986 42.059 0.138 0.000 0.891 40 L HN 0.344 nan 8.230 nan 0.000 0.431 41 T N -0.615 114.097 114.554 0.263 0.000 2.708 41 T HA -0.220 4.128 4.350 -0.003 0.000 0.266 41 T C 1.690 176.565 174.700 0.292 0.000 1.037 41 T CA 1.550 63.839 62.100 0.314 0.000 1.146 41 T CB -0.492 68.656 68.868 0.467 0.000 0.865 41 T HN 0.563 nan 8.240 nan 0.000 0.435 42 D N 0.697 121.296 120.400 0.332 0.000 2.178 42 D HA -0.099 4.539 4.640 -0.003 0.000 0.201 42 D C 2.123 178.572 176.300 0.249 0.000 0.980 42 D CA 0.862 55.052 54.000 0.316 0.000 0.842 42 D CB 0.038 41.093 40.800 0.424 0.000 0.948 42 D HN 0.215 nan 8.370 nan 0.000 0.472 43 V N 1.057 121.083 119.914 0.188 0.000 2.323 43 V HA -0.194 3.924 4.120 -0.003 0.000 0.244 43 V C 2.764 178.957 176.094 0.166 0.000 1.041 43 V CA 0.951 63.341 62.300 0.149 0.000 1.025 43 V CB -0.386 31.474 31.823 0.062 0.000 0.656 43 V HN 0.245 nan 8.190 nan 0.000 0.451 44 L N -0.753 120.588 121.223 0.197 0.000 2.141 44 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 44 L C 2.318 179.272 176.870 0.139 0.000 1.094 44 L CA 1.307 56.273 54.840 0.211 0.000 0.763 44 L CB -0.375 41.804 42.059 0.200 0.000 0.908 44 L HN 0.315 nan 8.230 nan 0.000 0.437 45 L N -0.305 120.993 121.223 0.126 0.000 2.217 45 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 45 L C 2.607 179.516 176.870 0.064 0.000 1.107 45 L CA 1.048 55.938 54.840 0.084 0.000 0.783 45 L CB -0.339 41.767 42.059 0.077 0.000 0.919 45 L HN 0.263 nan 8.230 nan 0.000 0.442 46 K N 0.725 121.172 120.400 0.078 0.000 2.116 46 K HA -0.070 4.248 4.320 -0.003 0.000 0.203 46 K C 1.557 178.154 176.600 -0.005 0.000 1.052 46 K CA 0.931 57.248 56.287 0.050 0.000 0.952 46 K CB 0.200 32.752 32.500 0.086 0.000 0.729 46 K HN 0.281 nan 8.250 nan 0.000 0.446 47 L N 0.885 122.088 121.223 -0.034 0.000 2.818 47 L HA 0.161 4.499 4.340 -0.003 0.000 0.243 47 L C 1.778 178.581 176.870 -0.111 0.000 1.185 47 L CA -0.225 54.503 54.840 -0.186 0.000 0.988 47 L CB 0.204 41.979 42.059 -0.473 0.000 1.292 47 L HN 0.115 nan 8.230 nan 0.000 0.519 48 K N 0.930 121.337 120.400 0.012 0.000 2.020 48 K HA -0.201 4.117 4.320 -0.003 0.000 0.212 48 K C 1.662 178.285 176.600 0.040 0.000 1.050 48 K CA 1.697 58.012 56.287 0.047 0.000 0.929 48 K CB 0.157 32.679 32.500 0.036 0.000 0.714 48 K HN 0.397 nan 8.250 nan 0.000 0.443 49 N N -0.110 118.604 118.700 0.024 0.000 2.142 49 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 49 N C 1.787 177.306 175.510 0.015 0.000 1.023 49 N CA 1.149 54.211 53.050 0.021 0.000 0.852 49 N CB -0.504 37.994 38.487 0.018 0.000 0.998 49 N HN 0.274 nan 8.380 nan 0.000 0.424 50 Y N 1.056 121.269 120.300 -0.145 0.000 2.139 50 Y HA -0.246 4.302 4.550 -0.003 0.000 0.282 50 Y C 1.511 177.331 175.900 -0.132 0.000 1.179 50 Y CA 1.729 59.702 58.100 -0.212 0.000 1.161 50 Y CB -0.359 37.849 38.460 -0.419 0.000 0.970 50 Y HN -0.078 nan 8.280 nan 0.000 0.511 51 F N -0.182 119.835 119.950 0.112 0.000 2.797 51 F HA 0.169 4.694 4.527 -0.003 0.000 0.302 51 F C 1.415 177.185 175.800 -0.049 0.000 1.130 51 F CA 0.488 58.502 58.000 0.023 0.000 1.387 51 F CB -0.645 38.318 39.000 -0.061 0.000 1.107 51 F HN -0.144 nan 8.300 nan 0.000 0.577 52 S N 0.645 116.405 115.700 0.099 0.000 3.748 52 S HA -0.175 4.293 4.470 -0.003 0.000 0.329 52 S C 0.055 174.676 174.600 0.035 0.000 1.104 52 S CA -0.025 58.202 58.200 0.045 0.000 0.954 52 S CB -2.081 61.140 63.200 0.035 0.000 0.910 52 S HN 0.217 nan 8.310 nan 0.000 0.494 53 L N 0.625 121.864 121.223 0.027 0.000 2.334 53 L HA 0.404 4.742 4.340 -0.003 0.000 0.277 53 L C 1.339 178.212 176.870 0.006 0.000 1.075 53 L CA -0.589 54.245 54.840 -0.009 0.000 0.804 53 L CB 0.591 42.613 42.059 -0.063 0.000 1.174 53 L HN -0.050 nan 8.230 nan 0.000 0.438 54 K N 0.689 121.092 120.400 0.006 0.000 2.370 54 K HA 0.267 4.585 4.320 -0.003 0.000 0.194 54 K C -0.050 176.560 176.600 0.017 0.000 1.070 54 K CA 0.443 56.734 56.287 0.005 0.000 0.998 54 K CB 0.734 33.230 32.500 -0.007 0.000 0.911 54 K HN 0.444 nan 8.250 nan 0.000 0.533 55 E N 0.575 120.798 120.200 0.039 0.000 2.311 55 E HA 0.251 4.599 4.350 -0.003 0.000 0.281 55 E C -1.498 175.200 176.600 0.164 0.000 0.905 55 E CA -0.416 56.037 56.400 0.088 0.000 0.778 55 E CB 2.669 32.413 29.700 0.073 0.000 1.240 55 E HN -0.301 nan 8.360 nan 0.000 0.410 56 V N 2.082 122.083 119.914 0.145 0.000 2.407 56 V HA 0.749 4.867 4.120 -0.003 0.000 0.291 56 V C -0.140 176.038 176.094 0.140 0.000 1.018 56 V CA -0.562 61.822 62.300 0.139 0.000 0.842 56 V CB 1.365 33.237 31.823 0.081 0.000 0.996 56 V HN 0.724 nan 8.190 nan 0.000 0.426 57 A N 5.573 128.480 122.820 0.144 0.000 2.384 57 A HA 0.966 5.284 4.320 -0.003 0.000 0.312 57 A C -0.993 176.583 177.584 -0.013 0.000 1.113 57 A CA -0.708 51.381 52.037 0.087 0.000 0.779 57 A CB 1.447 20.603 19.000 0.259 0.000 1.307 57 A HN 0.738 nan 8.150 nan 0.000 0.436 58 L N 0.495 121.709 121.223 -0.016 0.000 2.331 58 L HA 0.755 5.093 4.340 -0.003 0.000 0.275 58 L C 0.222 177.168 176.870 0.126 0.000 1.022 58 L CA -0.640 54.200 54.840 -0.001 0.000 0.812 58 L CB 1.923 43.876 42.059 -0.176 0.000 1.257 58 L HN 0.807 nan 8.230 nan 0.000 0.435 59 A N 1.070 124.012 122.820 0.203 0.000 2.411 59 A HA 0.534 4.853 4.320 -0.003 0.000 0.285 59 A C -1.514 176.350 177.584 0.466 0.000 1.129 59 A CA -0.400 51.817 52.037 0.300 0.000 0.736 59 A CB 0.675 19.694 19.000 0.031 0.000 1.186 59 A HN 0.778 nan 8.150 nan 0.000 0.445 60 H N 1.739 121.074 119.070 0.442 0.000 2.466 60 H HA 0.667 5.221 4.556 -0.003 0.000 0.338 60 H C -1.764 173.775 175.328 0.351 0.000 1.091 60 H CA -0.927 55.358 56.048 0.395 0.000 1.207 60 H CB 0.941 30.901 29.762 0.331 0.000 1.466 60 H HN 0.514 nan 8.280 nan 0.000 0.493 61 F N 4.551 124.223 119.950 -0.464 0.000 2.427 61 F HA 0.325 4.851 4.527 -0.003 0.000 0.346 61 F C -0.417 175.028 175.800 -0.593 0.000 1.120 61 F CA -0.795 56.851 58.000 -0.590 0.000 1.033 61 F CB 0.756 39.502 39.000 -0.422 0.000 1.126 61 F HN 0.701 nan 8.300 nan 0.000 0.462 62 N N 4.797 122.909 118.700 -0.980 0.000 2.439 62 N HA 0.131 4.869 4.740 -0.003 0.000 0.249 62 N C 0.468 175.528 175.510 -0.749 0.000 1.003 62 N CA -0.372 52.342 53.050 -0.559 0.000 0.942 62 N CB 0.403 38.700 38.487 -0.316 0.000 1.115 62 N HN 0.748 nan 8.380 nan 0.000 0.505 63 H N 4.564 123.316 119.070 -0.529 0.000 2.547 63 H HA 0.061 4.615 4.556 -0.003 0.000 0.266 63 H C 0.592 175.809 175.328 -0.184 0.000 0.988 63 H CA 0.152 55.999 56.048 -0.335 0.000 1.147 63 H CB 0.127 29.861 29.762 -0.047 0.000 1.365 63 H HN 0.691 nan 8.280 nan 0.000 0.589 64 M N -0.097 119.469 119.600 -0.056 0.000 2.811 64 M HA -0.279 4.199 4.480 -0.003 0.000 0.183 64 M C 0.882 177.181 176.300 -0.000 0.000 0.618 64 M CA 0.315 55.591 55.300 -0.039 0.000 0.633 64 M CB -1.359 31.210 32.600 -0.051 0.000 2.305 64 M HN 0.311 nan 8.290 nan 0.000 0.472 65 L N -0.264 120.970 121.223 0.018 0.000 2.072 65 L HA -0.040 4.298 4.340 -0.003 0.000 0.205 65 L C 1.384 178.230 176.870 -0.040 0.000 1.079 65 L CA 1.631 56.477 54.840 0.011 0.000 0.752 65 L CB -0.054 42.020 42.059 0.025 0.000 0.906 65 L HN 0.488 nan 8.230 nan 0.000 0.436 66 R N -2.194 118.266 120.500 -0.067 0.000 2.752 66 R HA 0.267 4.605 4.340 -0.003 0.000 0.271 66 R C 0.221 176.477 176.300 -0.074 0.000 1.026 66 R CA -0.788 55.252 56.100 -0.100 0.000 0.901 66 R CB 0.859 31.037 30.300 -0.203 0.000 1.243 66 R HN -0.204 nan 8.270 nan 0.000 0.463 67 E N 0.669 120.826 120.200 -0.071 0.000 2.171 67 E HA -0.215 4.133 4.350 -0.003 0.000 0.197 67 E C 1.414 177.990 176.600 -0.039 0.000 0.997 67 E CA 2.150 58.522 56.400 -0.047 0.000 0.810 67 E CB -0.026 29.648 29.700 -0.044 0.000 0.738 67 E HN 0.704 nan 8.360 nan 0.000 0.467 68 S N 0.671 116.335 115.700 -0.060 0.000 2.500 68 S HA -0.077 4.391 4.470 -0.003 0.000 0.239 68 S C 2.081 176.684 174.600 0.005 0.000 0.989 68 S CA 0.722 58.901 58.200 -0.035 0.000 0.951 68 S CB -0.093 63.073 63.200 -0.058 0.000 0.759 68 S HN 0.305 nan 8.310 nan 0.000 0.523 69 A N 2.594 125.416 122.820 0.003 0.000 1.883 69 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 69 A C 2.282 179.912 177.584 0.077 0.000 1.186 69 A CA 1.566 53.632 52.037 0.048 0.000 0.624 69 A CB -0.558 18.451 19.000 0.014 0.000 0.822 69 A HN 0.522 nan 8.150 nan 0.000 0.444 70 E N -0.172 120.051 120.200 0.039 0.000 2.110 70 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 70 E C 2.091 178.725 176.600 0.056 0.000 0.988 70 E CA 1.108 57.535 56.400 0.043 0.000 0.804 70 E CB -0.563 29.149 29.700 0.020 0.000 0.745 70 E HN 0.637 nan 8.360 nan 0.000 0.458 71 R N 1.576 122.104 120.500 0.046 0.000 2.081 71 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 71 R C 1.165 177.519 176.300 0.090 0.000 1.131 71 R CA 1.554 57.686 56.100 0.054 0.000 0.960 71 R CB -0.305 30.011 30.300 0.026 0.000 0.856 71 R HN 0.023 nan 8.270 nan 0.000 0.436 72 D N 0.767 121.220 120.400 0.088 0.000 2.097 72 D HA -0.171 4.468 4.640 -0.003 0.000 0.195 72 D C 1.795 178.113 176.300 0.030 0.000 0.989 72 D CA 1.314 55.373 54.000 0.098 0.000 0.827 72 D CB -0.277 40.609 40.800 0.143 0.000 0.966 72 D HN 0.463 nan 8.370 nan 0.000 0.456 73 E N 0.328 120.567 120.200 0.066 0.000 2.077 73 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 73 E C 1.842 178.462 176.600 0.034 0.000 0.989 73 E CA 0.834 57.255 56.400 0.036 0.000 0.800 73 E CB 0.225 30.017 29.700 0.152 0.000 0.746 73 E HN 0.120 nan 8.360 nan 0.000 0.452 74 E N -0.019 120.224 120.200 0.072 0.000 2.077 74 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 74 E C 1.854 178.511 176.600 0.096 0.000 0.989 74 E CA 0.795 57.238 56.400 0.073 0.000 0.800 74 E CB -0.331 29.415 29.700 0.077 0.000 0.746 74 E HN 0.319 nan 8.360 nan 0.000 0.452 75 F N 1.017 120.980 119.950 0.023 0.000 2.134 75 F HA -0.225 4.301 4.527 -0.003 0.000 0.299 75 F C 2.388 178.271 175.800 0.139 0.000 1.097 75 F CA 1.187 59.229 58.000 0.070 0.000 1.264 75 F CB -0.491 38.537 39.000 0.047 0.000 1.001 75 F HN 0.001 nan 8.300 nan 0.000 0.479 76 C N 1.081 120.349 119.300 -0.052 0.000 2.429 76 C HA -0.154 4.304 4.460 -0.003 0.000 0.277 76 C C 2.715 177.657 174.990 -0.081 0.000 1.262 76 C CA 1.343 60.345 59.018 -0.027 0.000 1.733 76 C CB -1.140 26.603 27.740 0.006 0.000 2.010 76 C HN 0.467 nan 8.230 nan 0.000 0.483 77 K N 0.707 121.074 120.400 -0.054 0.000 2.057 77 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 77 K C 1.921 178.473 176.600 -0.079 0.000 1.050 77 K CA 1.399 57.656 56.287 -0.050 0.000 0.935 77 K CB -0.219 32.270 32.500 -0.018 0.000 0.715 77 K HN 0.604 nan 8.250 nan 0.000 0.439 78 E N 0.063 120.210 120.200 -0.088 0.000 2.110 78 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 78 E C 1.804 178.323 176.600 -0.136 0.000 0.988 78 E CA 0.929 57.275 56.400 -0.090 0.000 0.804 78 E CB -0.151 29.521 29.700 -0.047 0.000 0.745 78 E HN 0.241 nan 8.360 nan 0.000 0.458 79 F N 1.565 121.277 119.950 -0.397 0.000 2.186 79 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 79 F C 2.239 177.864 175.800 -0.292 0.000 1.090 79 F CA 1.253 59.014 58.000 -0.399 0.000 1.307 79 F CB -0.132 38.501 39.000 -0.612 0.000 1.019 79 F HN -0.056 nan 8.300 nan 0.000 0.489 80 A N 0.270 123.004 122.820 -0.143 0.000 1.902 80 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 80 A C 2.234 179.693 177.584 -0.208 0.000 1.181 80 A CA 1.877 53.801 52.037 -0.189 0.000 0.623 80 A CB -0.653 18.261 19.000 -0.143 0.000 0.818 80 A HN 0.438 nan 8.150 nan 0.000 0.443 81 K N -0.792 119.507 120.400 -0.169 0.000 2.057 81 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 81 K C 2.086 178.588 176.600 -0.164 0.000 1.050 81 K CA 1.487 57.690 56.287 -0.140 0.000 0.935 81 K CB -0.081 32.359 32.500 -0.100 0.000 0.715 81 K HN 0.500 nan 8.250 nan 0.000 0.439 82 E N 0.726 120.799 120.200 -0.212 0.000 2.204 82 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 82 E C 1.466 177.912 176.600 -0.256 0.000 0.990 82 E CA 1.155 57.427 56.400 -0.214 0.000 0.821 82 E CB 0.262 29.824 29.700 -0.230 0.000 0.750 82 E HN 0.038 nan 8.360 nan 0.000 0.477 83 R N -0.088 120.204 120.500 -0.346 0.000 2.312 83 R HA 0.201 4.540 4.340 -0.003 0.000 0.205 83 R C 0.028 176.216 176.300 -0.187 0.000 0.904 83 R CA 0.598 56.513 56.100 -0.309 0.000 1.052 83 R CB -0.535 29.490 30.300 -0.458 0.000 1.014 83 R HN 0.231 nan 8.270 nan 0.000 0.503 84 N N 0.528 119.130 118.700 -0.163 0.000 2.758 84 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 84 N C -0.865 174.588 175.510 -0.096 0.000 1.076 84 N CA 0.552 53.536 53.050 -0.110 0.000 0.696 84 N CB -0.893 37.545 38.487 -0.083 0.000 0.979 84 N HN 0.161 nan 8.380 nan 0.000 0.550 85 M N -0.365 119.165 119.600 -0.116 0.000 2.664 85 M HA 0.420 4.898 4.480 -0.003 0.000 0.314 85 M C 0.336 176.572 176.300 -0.107 0.000 1.200 85 M CA -0.880 54.367 55.300 -0.088 0.000 0.916 85 M CB 1.460 34.006 32.600 -0.090 0.000 1.717 85 M HN -0.071 nan 8.290 nan 0.000 0.470 86 K N 1.708 122.051 120.400 -0.094 0.000 2.185 86 K HA 0.659 4.977 4.320 -0.003 0.000 0.271 86 K C -1.562 174.883 176.600 -0.259 0.000 1.013 86 K CA -0.153 56.020 56.287 -0.189 0.000 0.943 86 K CB 0.759 33.161 32.500 -0.164 0.000 0.998 86 K HN 0.710 nan 8.250 nan 0.000 0.468 87 I N 3.850 124.195 120.570 -0.375 0.000 2.619 87 I HA 0.454 4.622 4.170 -0.003 0.000 0.292 87 I C -1.598 174.281 176.117 -0.397 0.000 1.100 87 I CA -1.034 60.103 61.300 -0.271 0.000 1.043 87 I CB 0.996 38.930 38.000 -0.111 0.000 1.239 87 I HN 0.571 nan 8.210 nan 0.000 0.420 88 F N 6.355 126.371 119.950 0.111 0.000 2.467 88 F HA 0.567 5.093 4.527 -0.002 0.000 0.336 88 F C -0.241 175.757 175.800 0.331 0.000 1.123 88 F CA -0.774 57.334 58.000 0.179 0.000 0.964 88 F CB 1.920 40.988 39.000 0.113 0.000 1.136 88 F HN 0.003 nan 8.300 nan 0.000 0.447 89 V N 2.500 122.680 119.914 0.444 0.000 2.513 89 V HA 0.855 4.973 4.120 -0.003 0.000 0.299 89 V C 0.216 176.382 176.094 0.120 0.000 1.035 89 V CA -0.554 61.929 62.300 0.305 0.000 0.889 89 V CB 1.565 33.493 31.823 0.175 0.000 0.988 89 V HN 0.913 nan 8.190 nan 0.000 0.440 90 G N 2.990 111.538 108.800 -0.421 0.000 2.630 90 G HA2 0.795 4.753 3.960 -0.003 0.000 0.296 90 G HA3 0.795 4.753 3.960 -0.003 0.000 0.296 90 G C -1.352 173.119 174.900 -0.714 0.000 1.285 90 G CA -0.718 43.839 45.100 -0.905 0.000 0.958 90 G HN 0.673 nan 8.290 nan 0.000 0.479 91 K N 0.001 120.062 120.400 -0.566 0.000 2.569 91 K HA 0.528 4.847 4.320 -0.003 0.000 0.259 91 K C -1.999 174.388 176.600 -0.355 0.000 0.932 91 K CA -0.557 55.377 56.287 -0.589 0.000 0.833 91 K CB 2.454 34.758 32.500 -0.326 0.000 1.340 91 K HN 0.453 nan 8.250 nan 0.000 0.429 92 E N 1.375 121.327 120.200 -0.414 0.000 2.375 92 E HA 0.162 4.511 4.350 -0.003 0.000 0.280 92 E C -2.101 174.449 176.600 -0.084 0.000 0.972 92 E CA -0.595 55.744 56.400 -0.101 0.000 0.782 92 E CB 1.633 31.405 29.700 0.120 0.000 1.229 92 E HN 0.525 nan 8.360 nan 0.000 0.439 93 D N 3.268 123.680 120.400 0.019 0.000 2.402 93 D HA 0.089 4.728 4.640 -0.003 0.000 0.235 93 D C 0.753 177.134 176.300 0.136 0.000 1.226 93 D CA 0.125 54.158 54.000 0.055 0.000 0.918 93 D CB 0.814 41.656 40.800 0.069 0.000 1.043 93 D HN 0.246 nan 8.370 nan 0.000 0.506 94 V N 5.256 125.254 119.914 0.139 0.000 2.307 94 V HA -0.196 3.922 4.120 -0.003 0.000 0.245 94 V C 2.675 178.906 176.094 0.228 0.000 1.045 94 V CA 1.493 63.921 62.300 0.212 0.000 1.024 94 V CB -0.500 31.475 31.823 0.254 0.000 0.651 94 V HN 0.571 nan 8.190 nan 0.000 0.449 95 R N 0.209 120.809 120.500 0.167 0.000 2.096 95 R HA -0.230 4.109 4.340 -0.003 0.000 0.240 95 R C 2.309 178.689 176.300 0.132 0.000 1.139 95 R CA 1.906 58.087 56.100 0.135 0.000 0.952 95 R CB -0.491 29.864 30.300 0.092 0.000 0.854 95 R HN 0.503 nan 8.270 nan 0.000 0.436 96 A N 0.318 123.218 122.820 0.132 0.000 1.877 96 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 96 A C 2.031 179.697 177.584 0.138 0.000 1.186 96 A CA 1.423 53.528 52.037 0.113 0.000 0.620 96 A CB -0.853 18.211 19.000 0.105 0.000 0.822 96 A HN 0.527 nan 8.150 nan 0.000 0.443 97 F N 0.860 120.849 119.950 0.066 0.000 2.134 97 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 97 F C 2.540 178.372 175.800 0.054 0.000 1.097 97 F CA 1.299 59.342 58.000 0.072 0.000 1.264 97 F CB -0.271 38.799 39.000 0.116 0.000 1.001 97 F HN 0.256 nan 8.300 nan 0.000 0.479 98 A N 0.143 123.125 122.820 0.269 0.000 1.902 98 A HA -0.218 4.101 4.320 -0.003 0.000 0.217 98 A C 2.207 179.806 177.584 0.025 0.000 1.181 98 A CA 1.952 54.084 52.037 0.158 0.000 0.623 98 A CB -0.622 18.480 19.000 0.170 0.000 0.818 98 A HN 0.468 nan 8.150 nan 0.000 0.443 99 K N -0.682 119.730 120.400 0.019 0.000 2.057 99 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 99 K C 1.970 178.533 176.600 -0.062 0.000 1.050 99 K CA 1.342 57.622 56.287 -0.012 0.000 0.935 99 K CB -0.102 32.403 32.500 0.007 0.000 0.715 99 K HN 0.631 nan 8.250 nan 0.000 0.439 100 E N 0.657 120.793 120.200 -0.107 0.000 2.511 100 E HA -0.078 4.270 4.350 -0.003 0.000 0.196 100 E C 0.413 176.883 176.600 -0.216 0.000 1.066 100 E CA 0.411 56.723 56.400 -0.147 0.000 0.871 100 E CB 0.265 29.873 29.700 -0.154 0.000 0.863 100 E HN 0.224 nan 8.360 nan 0.000 0.520 101 N N 0.941 119.490 118.700 -0.253 0.000 2.238 101 N HA 0.060 4.798 4.740 -0.003 0.000 0.235 101 N C -0.745 174.680 175.510 -0.141 0.000 1.209 101 N CA -0.106 52.786 53.050 -0.264 0.000 0.879 101 N CB 0.700 38.908 38.487 -0.465 0.000 1.136 101 N HN 0.028 nan 8.380 nan 0.000 0.517 102 R N 0.769 121.212 120.500 -0.094 0.000 3.225 102 R HA -0.185 4.154 4.340 -0.003 0.000 0.245 102 R C 0.089 176.369 176.300 -0.033 0.000 0.928 102 R CA 0.762 56.832 56.100 -0.051 0.000 0.632 102 R CB -2.391 27.880 30.300 -0.048 0.000 1.038 102 R HN 0.505 nan 8.270 nan 0.000 0.461 103 M N -2.797 116.794 119.600 -0.013 0.000 2.691 103 M HA 0.535 5.014 4.480 -0.003 0.000 0.293 103 M C 0.389 176.719 176.300 0.050 0.000 1.259 103 M CA -0.975 54.336 55.300 0.018 0.000 0.827 103 M CB 2.226 34.843 32.600 0.030 0.000 1.753 103 M HN 0.069 nan 8.290 nan 0.000 0.465 104 S N 0.592 116.326 115.700 0.056 0.000 2.608 104 S HA 0.339 4.807 4.470 -0.003 0.000 0.261 104 S C 0.839 175.503 174.600 0.106 0.000 1.314 104 S CA -0.799 57.442 58.200 0.068 0.000 0.992 104 S CB 0.609 63.841 63.200 0.052 0.000 0.935 104 S HN 0.832 nan 8.310 nan 0.000 0.564 105 L N 0.315 121.603 121.223 0.108 0.000 2.093 105 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 105 L C 2.944 179.908 176.870 0.155 0.000 1.085 105 L CA 1.752 56.678 54.840 0.142 0.000 0.755 105 L CB -0.596 41.542 42.059 0.131 0.000 0.904 105 L HN 0.916 nan 8.230 nan 0.000 0.435 106 E N 0.633 120.905 120.200 0.121 0.000 2.051 106 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 106 E C 2.010 178.690 176.600 0.133 0.000 0.991 106 E CA 1.615 58.086 56.400 0.118 0.000 0.799 106 E CB 0.070 29.816 29.700 0.076 0.000 0.748 106 E HN 0.611 nan 8.360 nan 0.000 0.449 107 E N -0.045 120.227 120.200 0.119 0.000 2.208 107 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 107 E C 1.921 178.638 176.600 0.196 0.000 0.988 107 E CA 0.833 57.312 56.400 0.132 0.000 0.828 107 E CB -0.068 29.686 29.700 0.091 0.000 0.763 107 E HN 0.250 nan 8.360 nan 0.000 0.478 108 A N 1.915 124.867 122.820 0.221 0.000 1.897 108 A HA 0.064 4.382 4.320 -0.003 0.000 0.215 108 A C 2.502 180.210 177.584 0.207 0.000 1.181 108 A CA 1.350 53.566 52.037 0.299 0.000 0.620 108 A CB -1.101 18.124 19.000 0.375 0.000 0.821 108 A HN 0.397 nan 8.150 nan 0.000 0.443 109 G N -0.199 108.729 108.800 0.213 0.000 2.418 109 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 109 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 109 G C 1.709 176.685 174.900 0.127 0.000 1.158 109 G CA 1.282 46.513 45.100 0.217 0.000 0.771 109 G HN 0.543 nan 8.290 nan 0.000 0.545 110 R N -0.084 120.521 120.500 0.176 0.000 2.073 110 R HA -0.054 4.284 4.340 -0.003 0.000 0.234 110 R C 2.157 178.553 176.300 0.160 0.000 1.134 110 R CA 1.518 57.736 56.100 0.196 0.000 0.952 110 R CB -0.985 29.401 30.300 0.143 0.000 0.850 110 R HN 0.309 nan 8.270 nan 0.000 0.433 111 F N 0.541 120.484 119.950 -0.010 0.000 2.075 111 F HA -0.099 4.426 4.527 -0.003 0.000 0.297 111 F C 1.675 177.360 175.800 -0.192 0.000 1.113 111 F CA 1.741 59.699 58.000 -0.071 0.000 1.218 111 F CB -0.282 38.683 39.000 -0.057 0.000 0.984 111 F HN 0.037 nan 8.300 nan 0.000 0.472 112 L N -0.244 120.749 121.223 -0.383 0.000 2.109 112 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 112 L C 2.680 179.002 176.870 -0.913 0.000 1.086 112 L CA 1.297 55.779 54.840 -0.596 0.000 0.760 112 L CB -0.722 41.124 42.059 -0.354 0.000 0.910 112 L HN 0.092 nan 8.230 nan 0.000 0.437 113 R N -0.364 119.557 120.500 -0.964 0.000 2.073 113 R HA -0.191 4.147 4.340 -0.003 0.000 0.234 113 R C 2.342 178.192 176.300 -0.750 0.000 1.134 113 R CA 1.756 57.123 56.100 -1.221 0.000 0.952 113 R CB -0.268 29.625 30.300 -0.678 0.000 0.850 113 R HN 0.230 nan 8.270 nan 0.000 0.433 114 Y N 0.595 120.622 120.300 -0.455 0.000 2.373 114 Y HA -0.087 4.462 4.550 -0.003 0.000 0.293 114 Y C 2.360 178.030 175.900 -0.384 0.000 1.129 114 Y CA 1.446 59.335 58.100 -0.352 0.000 1.226 114 Y CB -0.104 38.192 38.460 -0.273 0.000 1.000 114 Y HN 0.098 nan 8.280 nan 0.000 0.549 115 K N 0.145 120.308 120.400 -0.395 0.000 2.032 115 K HA -0.247 4.071 4.320 -0.003 0.000 0.209 115 K C 2.051 178.495 176.600 -0.260 0.000 1.048 115 K CA 1.809 57.862 56.287 -0.390 0.000 0.927 115 K CB -0.582 31.577 32.500 -0.568 0.000 0.712 115 K HN 0.237 nan 8.250 nan 0.000 0.441 116 F N 1.754 121.439 119.950 -0.443 0.000 2.095 116 F HA -0.161 4.364 4.527 -0.003 0.000 0.298 116 F C 1.645 177.278 175.800 -0.278 0.000 1.104 116 F CA 1.457 59.262 58.000 -0.324 0.000 1.232 116 F CB -0.435 38.336 39.000 -0.382 0.000 0.987 116 F HN -0.002 nan 8.300 nan 0.000 0.475 117 L N 0.246 121.089 121.223 -0.632 0.000 2.042 117 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 117 L C 2.522 179.109 176.870 -0.473 0.000 1.076 117 L CA 1.800 56.239 54.840 -0.670 0.000 0.749 117 L CB -0.709 41.024 42.059 -0.543 0.000 0.893 117 L HN 0.121 nan 8.230 nan 0.000 0.432 118 K N -0.255 119.954 120.400 -0.319 0.000 2.148 118 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 118 K C 1.983 178.457 176.600 -0.209 0.000 1.050 118 K CA 1.107 57.269 56.287 -0.209 0.000 0.942 118 K CB -0.017 32.399 32.500 -0.139 0.000 0.724 118 K HN 0.355 nan 8.250 nan 0.000 0.446 119 E N 0.620 120.674 120.200 -0.242 0.000 2.072 119 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 119 E C 1.905 178.360 176.600 -0.241 0.000 0.985 119 E CA 0.800 57.088 56.400 -0.188 0.000 0.801 119 E CB 0.074 29.696 29.700 -0.129 0.000 0.750 119 E HN 0.165 nan 8.360 nan 0.000 0.452 120 I N 1.080 121.403 120.570 -0.412 0.000 2.361 120 I HA -0.214 3.954 4.170 -0.003 0.000 0.251 120 I C 2.494 178.428 176.117 -0.305 0.000 1.133 120 I CA 0.913 61.920 61.300 -0.489 0.000 1.413 120 I CB -0.826 36.698 38.000 -0.793 0.000 1.073 120 I HN 0.203 nan 8.210 nan 0.000 0.424 121 L N 0.756 121.838 121.223 -0.234 0.000 2.083 121 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 121 L C 2.409 179.272 176.870 -0.011 0.000 1.083 121 L CA 1.670 56.480 54.840 -0.050 0.000 0.752 121 L CB -0.085 41.927 42.059 -0.078 0.000 0.899 121 L HN 0.184 nan 8.230 nan 0.000 0.433 122 E N -0.834 119.324 120.200 -0.070 0.000 2.075 122 E HA -0.126 4.222 4.350 -0.003 0.000 0.190 122 E C 2.171 178.735 176.600 -0.059 0.000 0.969 122 E CA 1.075 57.442 56.400 -0.054 0.000 0.815 122 E CB -0.003 29.664 29.700 -0.055 0.000 0.776 122 E HN 0.596 nan 8.360 nan 0.000 0.457 123 S N 0.429 116.081 115.700 -0.079 0.000 2.515 123 S HA -0.055 4.413 4.470 -0.003 0.000 0.231 123 S C 1.488 176.044 174.600 -0.074 0.000 0.987 123 S CA 0.832 58.991 58.200 -0.068 0.000 0.936 123 S CB 0.121 63.281 63.200 -0.067 0.000 0.766 123 S HN 0.017 nan 8.310 nan 0.000 0.528 124 E N 0.532 120.678 120.200 -0.090 0.000 2.562 124 E HA 0.376 4.724 4.350 -0.003 0.000 0.214 124 E C 0.758 177.258 176.600 -0.167 0.000 0.979 124 E CA 0.344 56.693 56.400 -0.084 0.000 1.002 124 E CB 0.689 30.313 29.700 -0.126 0.000 1.048 124 E HN 0.540 nan 8.360 nan 0.000 0.488 125 G N 1.123 109.845 108.800 -0.129 0.000 2.324 125 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.292 125 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.292 125 G C -0.306 174.394 174.900 -0.333 0.000 1.079 125 G CA 0.092 45.075 45.100 -0.195 0.000 1.026 125 G HN 0.166 nan 8.290 nan 0.000 0.506 126 F N -0.346 119.559 119.950 -0.074 0.000 2.432 126 F HA 0.450 4.975 4.527 -0.004 0.000 0.329 126 F C 1.332 177.110 175.800 -0.036 0.000 1.076 126 F CA -0.749 57.221 58.000 -0.050 0.000 1.018 126 F CB 1.228 40.187 39.000 -0.069 0.000 1.201 126 F HN 0.052 nan 8.300 nan 0.000 0.489 127 D N 0.645 121.144 120.400 0.165 0.000 2.333 127 D HA 0.075 4.714 4.640 -0.003 0.000 0.208 127 D C 0.083 176.445 176.300 0.103 0.000 0.984 127 D CA 0.866 54.925 54.000 0.099 0.000 0.873 127 D CB 0.287 41.136 40.800 0.082 0.000 0.935 127 D HN 0.470 nan 8.370 nan 0.000 0.521 128 C N -1.247 118.136 119.300 0.139 0.000 3.216 128 C HA 0.604 5.062 4.460 -0.003 0.000 0.346 128 C C -1.395 173.636 174.990 0.068 0.000 1.384 128 C CA -1.347 57.722 59.018 0.086 0.000 1.208 128 C CB 0.703 28.497 27.740 0.090 0.000 1.483 128 C HN -0.002 nan 8.230 nan 0.000 0.453 129 I N 1.910 122.494 120.570 0.022 0.000 2.406 129 I HA 0.610 4.779 4.170 -0.003 0.000 0.290 129 I C 0.529 176.658 176.117 0.021 0.000 0.999 129 I CA -0.383 60.911 61.300 -0.010 0.000 1.124 129 I CB 1.761 39.734 38.000 -0.046 0.000 1.289 129 I HN 1.029 nan 8.210 nan 0.000 0.441 130 A N 4.762 127.614 122.820 0.054 0.000 2.274 130 A HA 0.710 5.029 4.320 -0.003 0.000 0.309 130 A C -0.132 177.485 177.584 0.054 0.000 1.226 130 A CA -0.200 51.891 52.037 0.089 0.000 0.853 130 A CB 0.680 19.791 19.000 0.185 0.000 1.146 130 A HN 0.646 nan 8.150 nan 0.000 0.518 131 T N 1.373 115.943 114.554 0.026 0.000 2.918 131 T HA 0.531 4.879 4.350 -0.003 0.000 0.286 131 T C 0.970 175.711 174.700 0.068 0.000 1.026 131 T CA 0.359 62.464 62.100 0.008 0.000 1.031 131 T CB 1.630 70.422 68.868 -0.125 0.000 1.046 131 T HN 0.910 nan 8.240 nan 0.000 0.479 132 A N 1.579 124.465 122.820 0.110 0.000 2.370 132 A HA 0.191 4.509 4.320 -0.003 0.000 0.238 132 A C 0.600 178.303 177.584 0.198 0.000 1.289 132 A CA -0.047 52.081 52.037 0.151 0.000 0.885 132 A CB -0.744 18.331 19.000 0.125 0.000 0.961 132 A HN 0.917 nan 8.150 nan 0.000 0.499 133 H N 1.696 120.727 119.070 -0.065 0.000 3.034 133 H HA 0.082 4.636 4.556 -0.003 0.000 0.324 133 H C 0.289 175.625 175.328 0.014 0.000 1.015 133 H CA 0.877 56.808 56.048 -0.195 0.000 1.429 133 H CB 0.385 29.873 29.762 -0.456 0.000 1.429 133 H HN 0.752 nan 8.280 nan 0.000 0.585 134 H N 1.762 120.928 119.070 0.160 0.000 2.927 134 H HA 0.057 4.611 4.556 -0.003 0.000 0.316 134 H C 0.736 176.128 175.328 0.108 0.000 1.403 134 H CA -0.987 55.145 56.048 0.140 0.000 1.288 134 H CB 0.909 30.702 29.762 0.053 0.000 1.944 134 H HN 0.413 nan 8.280 nan 0.000 0.629 135 L N 0.803 122.161 121.223 0.226 0.000 2.081 135 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 135 L C 1.421 178.350 176.870 0.098 0.000 1.080 135 L CA 1.857 56.748 54.840 0.085 0.000 0.754 135 L CB -1.374 40.739 42.059 0.090 0.000 0.893 135 L HN 0.609 nan 8.230 nan 0.000 0.433 136 N N -0.696 118.135 118.700 0.217 0.000 2.309 136 N HA -0.147 4.591 4.740 -0.003 0.000 0.182 136 N C 1.400 176.897 175.510 -0.022 0.000 1.018 136 N CA 1.179 54.281 53.050 0.086 0.000 0.876 136 N CB -0.108 38.459 38.487 0.133 0.000 0.972 136 N HN 0.405 nan 8.380 nan 0.000 0.434 137 D N 0.113 120.473 120.400 -0.067 0.000 2.183 137 D HA -0.087 4.551 4.640 -0.003 0.000 0.203 137 D C 1.854 178.189 176.300 0.058 0.000 0.969 137 D CA 0.489 54.410 54.000 -0.133 0.000 0.842 137 D CB -0.081 40.478 40.800 -0.402 0.000 0.957 137 D HN 0.161 nan 8.370 nan 0.000 0.484 138 L N 1.232 122.458 121.223 0.004 0.000 2.056 138 L HA -0.076 4.263 4.340 -0.003 0.000 0.207 138 L C 2.099 178.868 176.870 -0.170 0.000 1.078 138 L CA 1.179 55.864 54.840 -0.258 0.000 0.749 138 L CB -0.648 41.171 42.059 -0.401 0.000 0.901 138 L HN 0.022 nan 8.230 nan 0.000 0.433 139 L N -0.581 120.406 121.223 -0.394 0.000 2.012 139 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 139 L C 2.377 178.951 176.870 -0.494 0.000 1.073 139 L CA 2.028 56.268 54.840 -1.000 0.000 0.748 139 L CB -0.464 41.076 42.059 -0.865 0.000 0.891 139 L HN 0.465 nan 8.230 nan 0.000 0.431 140 E N -0.872 119.167 120.200 -0.267 0.000 2.077 140 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 140 E C 1.918 178.473 176.600 -0.076 0.000 0.989 140 E CA 1.820 58.121 56.400 -0.164 0.000 0.800 140 E CB -0.104 29.517 29.700 -0.133 0.000 0.746 140 E HN 0.491 nan 8.360 nan 0.000 0.452 141 T N 0.290 114.844 114.554 -0.000 0.000 2.788 141 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 141 T C 2.038 176.890 174.700 0.253 0.000 1.044 141 T CA 1.350 63.536 62.100 0.143 0.000 1.139 141 T CB -0.203 68.831 68.868 0.276 0.000 0.867 141 T HN 0.072 nan 8.240 nan 0.000 0.454 142 S N 0.620 116.410 115.700 0.151 0.000 2.355 142 S HA 0.033 4.501 4.470 -0.003 0.000 0.222 142 S C 2.002 176.726 174.600 0.206 0.000 1.031 142 S CA 0.800 59.139 58.200 0.232 0.000 0.993 142 S CB -0.432 62.928 63.200 0.268 0.000 0.859 142 S HN 0.418 nan 8.310 nan 0.000 0.453 143 L N 0.894 122.135 121.223 0.030 0.000 2.141 143 L HA -0.008 4.330 4.340 -0.003 0.000 0.209 143 L C 2.295 179.222 176.870 0.095 0.000 1.094 143 L CA 0.806 55.655 54.840 0.016 0.000 0.763 143 L CB -0.362 41.627 42.059 -0.117 0.000 0.908 143 L HN 0.345 nan 8.230 nan 0.000 0.437 144 L N -1.730 119.520 121.223 0.046 0.000 2.217 144 L HA -0.167 4.171 4.340 -0.003 0.000 0.211 144 L C 2.183 179.019 176.870 -0.057 0.000 1.107 144 L CA 1.096 55.912 54.840 -0.040 0.000 0.783 144 L CB -0.220 41.751 42.059 -0.146 0.000 0.919 144 L HN 0.172 nan 8.230 nan 0.000 0.442 145 F N -1.727 118.275 119.950 0.087 0.000 2.335 145 F HA -0.137 4.388 4.527 -0.003 0.000 0.296 145 F C 2.179 178.036 175.800 0.096 0.000 1.091 145 F CA 0.846 58.894 58.000 0.079 0.000 1.399 145 F CB -0.205 38.842 39.000 0.078 0.000 1.067 145 F HN -0.060 nan 8.300 nan 0.000 0.520 146 F N 0.857 120.912 119.950 0.175 0.000 2.134 146 F HA -0.219 4.306 4.527 -0.003 0.000 0.299 146 F C 2.331 178.159 175.800 0.047 0.000 1.097 146 F CA 1.939 59.995 58.000 0.093 0.000 1.264 146 F CB -0.655 38.383 39.000 0.065 0.000 1.001 146 F HN -0.200 nan 8.300 nan 0.000 0.479 147 T N 0.235 114.950 114.554 0.268 0.000 2.777 147 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 147 T C 1.883 176.593 174.700 0.016 0.000 1.040 147 T CA 1.547 63.727 62.100 0.135 0.000 1.141 147 T CB -0.199 68.733 68.868 0.106 0.000 0.868 147 T HN 0.233 nan 8.240 nan 0.000 0.444 148 R N 0.330 120.830 120.500 -0.000 0.000 2.280 148 R HA 0.385 4.723 4.340 -0.003 0.000 0.195 148 R C 0.664 176.955 176.300 -0.015 0.000 0.935 148 R CA 0.196 56.279 56.100 -0.029 0.000 1.033 148 R CB 0.633 30.888 30.300 -0.075 0.000 0.964 148 R HN 0.402 nan 8.270 nan 0.000 0.489 149 G N 0.136 108.937 108.800 0.002 0.000 3.101 149 G HA2 0.008 3.967 3.960 -0.003 0.000 0.672 149 G HA3 0.008 3.967 3.960 -0.003 0.000 0.672 149 G C -0.690 174.271 174.900 0.103 0.000 1.331 149 G CA -0.364 44.736 45.100 -0.001 0.000 0.925 149 G HN 0.049 nan 8.290 nan 0.000 0.596 150 T N 0.064 114.649 114.554 0.051 0.000 2.663 150 T HA 0.897 5.246 4.350 -0.003 0.000 0.305 150 T C 0.526 175.229 174.700 0.006 0.000 1.660 150 T CA 0.783 62.937 62.100 0.090 0.000 0.976 150 T CB 1.094 70.073 68.868 0.185 0.000 1.705 150 T HN 2.158 nan 8.240 nan 0.000 0.494 151 G N 0.337 109.129 108.800 -0.012 0.000 3.222 151 G HA2 0.557 4.515 3.960 -0.003 0.000 0.263 151 G HA3 0.557 4.515 3.960 -0.003 0.000 0.263 151 G C 0.332 175.211 174.900 -0.035 0.000 1.312 151 G CA -0.486 44.604 45.100 -0.017 0.000 0.934 151 G HN 0.655 nan 8.290 nan 0.000 0.577 152 L N 0.384 121.590 121.223 -0.028 0.000 2.043 152 L HA -0.068 4.270 4.340 -0.003 0.000 0.212 152 L C 2.411 179.231 176.870 -0.082 0.000 1.075 152 L CA 1.938 56.757 54.840 -0.034 0.000 0.752 152 L CB -0.535 41.512 42.059 -0.020 0.000 0.891 152 L HN 0.484 nan 8.230 nan 0.000 0.432 153 D N -0.907 119.425 120.400 -0.114 0.000 2.116 153 D HA -0.169 4.470 4.640 -0.003 0.000 0.193 153 D C 2.095 178.187 176.300 -0.347 0.000 0.998 153 D CA 1.570 55.462 54.000 -0.179 0.000 0.836 153 D CB -0.513 40.191 40.800 -0.161 0.000 0.951 153 D HN 0.443 nan 8.370 nan 0.000 0.449 154 G N 0.499 108.989 108.800 -0.516 0.000 2.408 154 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 154 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 154 G C 1.829 176.450 174.900 -0.464 0.000 1.150 154 G CA 0.173 44.588 45.100 -1.142 0.000 0.776 154 G HN 0.243 nan 8.290 nan 0.000 0.542 155 L N -0.016 121.127 121.223 -0.134 0.000 2.083 155 L HA 0.032 4.370 4.340 -0.003 0.000 0.209 155 L C 2.746 179.629 176.870 0.023 0.000 1.083 155 L CA 0.680 55.549 54.840 0.047 0.000 0.752 155 L CB -0.282 41.827 42.059 0.084 0.000 0.899 155 L HN 0.187 nan 8.230 nan 0.000 0.433 156 I N -0.689 119.842 120.570 -0.065 0.000 2.676 156 I HA -0.064 4.104 4.170 -0.003 0.000 0.259 156 I C 1.537 177.606 176.117 -0.081 0.000 1.194 156 I CA 0.618 61.874 61.300 -0.073 0.000 1.473 156 I CB -0.627 37.331 38.000 -0.071 0.000 1.096 156 I HN 0.433 nan 8.210 nan 0.000 0.443 157 G N 1.410 110.144 108.800 -0.111 0.000 2.645 157 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.246 157 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.246 157 G C 0.003 174.883 174.900 -0.033 0.000 1.322 157 G CA -0.001 45.047 45.100 -0.086 0.000 0.898 157 G HN 0.347 nan 8.290 nan 0.000 0.573 158 F N -0.420 119.617 119.950 0.145 0.000 2.496 158 F HA 0.723 5.249 4.527 -0.003 0.000 0.344 158 F C 0.807 176.725 175.800 0.198 0.000 1.155 158 F CA -1.295 56.788 58.000 0.139 0.000 1.302 158 F CB 0.200 39.299 39.000 0.164 0.000 1.159 158 F HN 0.482 nan 8.300 nan 0.000 0.595 159 L N 3.018 124.458 121.223 0.362 0.000 2.387 159 L HA 0.334 4.673 4.340 -0.003 0.000 0.266 159 L C -1.202 175.733 176.870 0.109 0.000 1.059 159 L CA -2.066 52.867 54.840 0.154 0.000 0.801 159 L CB 1.500 43.561 42.059 0.004 0.000 1.223 159 L HN 0.451 nan 8.230 nan 0.000 0.456 160 P HA -0.114 nan 4.420 nan 0.000 0.219 160 P C -0.103 177.070 177.300 -0.211 0.000 1.150 160 P CA 1.264 64.140 63.100 -0.374 0.000 0.814 160 P CB 0.368 31.590 31.700 -0.797 0.000 0.787 161 K N 0.193 120.476 120.400 -0.194 0.000 2.426 161 K HA 0.301 4.619 4.320 -0.003 0.000 0.254 161 K C -1.074 175.461 176.600 -0.109 0.000 0.936 161 K CA -0.516 55.667 56.287 -0.173 0.000 0.801 161 K CB 1.772 34.152 32.500 -0.201 0.000 1.139 161 K HN -0.234 nan 8.250 nan 0.000 0.424 162 E N 4.925 125.068 120.200 -0.094 0.000 2.542 162 E HA 0.021 4.369 4.350 -0.003 0.000 0.298 162 E C -1.274 175.286 176.600 -0.067 0.000 0.980 162 E CA -0.366 55.994 56.400 -0.067 0.000 0.792 162 E CB 0.710 30.382 29.700 -0.047 0.000 1.463 162 E HN 0.751 nan 8.360 nan 0.000 0.389 163 E N 2.740 122.905 120.200 -0.059 0.000 1.651 163 E HA -0.263 4.085 4.350 -0.003 0.000 0.209 163 E C 0.302 176.874 176.600 -0.046 0.000 1.313 163 E CA 0.631 57.002 56.400 -0.049 0.000 0.660 163 E CB -1.210 28.466 29.700 -0.040 0.000 0.983 163 E HN 0.492 nan 8.360 nan 0.000 0.283 164 V N 1.056 120.943 119.914 -0.044 0.000 0.362 164 V HA -0.308 3.810 4.120 -0.003 0.000 0.090 164 V C 0.509 176.582 176.094 -0.035 0.000 2.832 164 V CA 1.779 64.060 62.300 -0.031 0.000 3.858 164 V CB -0.805 31.003 31.823 -0.025 0.000 1.109 164 V HN 0.663 nan 8.190 nan 0.000 1.166 165 I N 2.012 122.548 120.570 -0.056 0.000 2.437 165 I HA 0.574 4.742 4.170 -0.003 0.000 0.298 165 I C 0.278 176.330 176.117 -0.108 0.000 0.984 165 I CA -0.426 60.835 61.300 -0.065 0.000 1.214 165 I CB 1.396 39.347 38.000 -0.081 0.000 1.365 165 I HN 0.091 nan 8.210 nan 0.000 0.469 166 R N 5.609 126.040 120.500 -0.115 0.000 2.561 166 R HA 0.511 4.849 4.340 -0.003 0.000 0.297 166 R C -0.920 175.304 176.300 -0.127 0.000 0.969 166 R CA -0.838 55.143 56.100 -0.198 0.000 0.879 166 R CB 1.914 32.011 30.300 -0.339 0.000 1.178 166 R HN 0.572 nan 8.270 nan 0.000 0.445 167 R N 2.832 123.263 120.500 -0.114 0.000 2.587 167 R HA 0.261 4.599 4.340 -0.003 0.000 0.283 167 R C -1.897 174.420 176.300 0.028 0.000 1.472 167 R CA -1.586 54.517 56.100 0.006 0.000 1.578 167 R CB 1.285 31.649 30.300 0.107 0.000 1.130 167 R HN 0.259 nan 8.270 nan 0.000 0.602 168 P HA -0.141 nan 4.420 nan 0.000 0.219 168 P C 0.657 178.023 177.300 0.110 0.000 1.146 168 P CA 0.765 63.894 63.100 0.049 0.000 0.808 168 P CB 0.341 32.128 31.700 0.146 0.000 0.779 169 L N -2.606 118.709 121.223 0.153 0.000 2.611 169 L HA 0.091 4.430 4.340 -0.003 0.000 0.229 169 L C 1.817 178.843 176.870 0.259 0.000 1.137 169 L CA 0.078 55.026 54.840 0.179 0.000 0.901 169 L CB -1.831 40.331 42.059 0.171 0.000 1.098 169 L HN -0.041 nan 8.230 nan 0.000 0.456 170 Y N -0.192 120.174 120.300 0.111 0.000 2.096 170 Y HA -0.398 4.150 4.550 -0.003 0.000 0.278 170 Y C 2.113 178.147 175.900 0.223 0.000 1.192 170 Y CA 2.190 60.382 58.100 0.153 0.000 1.143 170 Y CB -0.322 38.136 38.460 -0.004 0.000 0.963 170 Y HN 0.294 nan 8.280 nan 0.000 0.505 171 Y N -1.115 119.357 120.300 0.287 0.000 2.516 171 Y HA 0.051 4.599 4.550 -0.003 0.000 0.291 171 Y C 0.713 176.658 175.900 0.076 0.000 1.131 171 Y CA -0.353 57.836 58.100 0.148 0.000 1.281 171 Y CB 0.193 38.756 38.460 0.172 0.000 1.013 171 Y HN -0.200 nan 8.280 nan 0.000 0.554 172 V N 3.054 123.115 119.914 0.245 0.000 2.583 172 V HA 0.027 4.145 4.120 -0.003 0.000 0.287 172 V C 0.018 176.153 176.094 0.068 0.000 1.051 172 V CA -0.802 61.572 62.300 0.124 0.000 1.010 172 V CB 0.998 32.865 31.823 0.075 0.000 0.988 172 V HN 0.132 nan 8.190 nan 0.000 0.478 173 K N 4.135 124.535 120.400 0.000 0.000 2.098 173 K HA 0.509 4.827 4.320 -0.003 0.000 0.258 173 K C 0.903 177.382 176.600 -0.202 0.000 0.973 173 K CA -0.844 55.412 56.287 -0.052 0.000 0.898 173 K CB 1.740 34.229 32.500 -0.020 0.000 1.057 173 K HN 0.395 nan 8.250 nan 0.000 0.447 174 R N 0.917 121.232 120.500 -0.308 0.000 2.134 174 R HA -0.236 4.102 4.340 -0.003 0.000 0.248 174 R C 2.122 178.284 176.300 -0.231 0.000 1.143 174 R CA 2.726 58.577 56.100 -0.415 0.000 0.957 174 R CB -0.467 29.689 30.300 -0.241 0.000 0.867 174 R HN 0.931 nan 8.270 nan 0.000 0.441 175 S N -0.137 115.485 115.700 -0.129 0.000 2.399 175 S HA -0.131 4.338 4.470 -0.003 0.000 0.231 175 S C 1.600 176.164 174.600 -0.060 0.000 1.022 175 S CA 1.277 59.430 58.200 -0.077 0.000 0.983 175 S CB -0.155 63.019 63.200 -0.043 0.000 0.803 175 S HN 0.478 nan 8.310 nan 0.000 0.480 176 E N 1.019 121.181 120.200 -0.063 0.000 2.152 176 E HA 0.048 4.396 4.350 -0.003 0.000 0.192 176 E C 1.956 178.549 176.600 -0.012 0.000 0.983 176 E CA 1.075 57.461 56.400 -0.023 0.000 0.818 176 E CB -0.321 29.372 29.700 -0.012 0.000 0.758 176 E HN 0.581 nan 8.360 nan 0.000 0.467 177 I N 1.279 121.789 120.570 -0.099 0.000 2.252 177 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 177 I C 2.242 178.296 176.117 -0.104 0.000 1.102 177 I CA 1.226 62.445 61.300 -0.135 0.000 1.385 177 I CB -0.167 37.673 38.000 -0.266 0.000 1.064 177 I HN 0.093 nan 8.210 nan 0.000 0.414 178 E N 0.567 120.685 120.200 -0.137 0.000 2.106 178 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 178 E C 2.035 178.639 176.600 0.007 0.000 0.984 178 E CA 1.011 57.328 56.400 -0.138 0.000 0.806 178 E CB 0.004 29.646 29.700 -0.096 0.000 0.750 178 E HN 0.498 nan 8.360 nan 0.000 0.458 179 E N -0.182 120.047 120.200 0.048 0.000 2.150 179 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 179 E C 1.719 178.423 176.600 0.173 0.000 0.985 179 E CA 0.609 57.066 56.400 0.096 0.000 0.814 179 E CB -0.058 29.669 29.700 0.046 0.000 0.752 179 E HN 0.324 nan 8.360 nan 0.000 0.466 180 Y N 1.188 121.513 120.300 0.043 0.000 2.133 180 Y HA -0.223 4.325 4.550 -0.003 0.000 0.287 180 Y C 2.315 178.314 175.900 0.166 0.000 1.134 180 Y CA 1.616 59.781 58.100 0.108 0.000 1.133 180 Y CB -0.198 38.294 38.460 0.054 0.000 0.987 180 Y HN -0.007 nan 8.280 nan 0.000 0.502 181 A N 0.453 123.479 122.820 0.343 0.000 1.902 181 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 181 A C 2.157 179.933 177.584 0.321 0.000 1.181 181 A CA 2.044 54.254 52.037 0.288 0.000 0.623 181 A CB -0.568 18.423 19.000 -0.015 0.000 0.818 181 A HN 0.536 nan 8.150 nan 0.000 0.443 182 K N -1.548 119.029 120.400 0.296 0.000 2.002 182 K HA -0.102 4.216 4.320 -0.003 0.000 0.209 182 K C 1.818 178.545 176.600 0.213 0.000 1.048 182 K CA 1.510 57.968 56.287 0.286 0.000 0.930 182 K CB -0.417 32.233 32.500 0.249 0.000 0.714 182 K HN 0.440 nan 8.250 nan 0.000 0.438 183 F N 2.536 122.514 119.950 0.046 0.000 2.063 183 F HA -0.245 4.281 4.527 -0.002 0.000 0.298 183 F C 1.570 177.349 175.800 -0.034 0.000 1.109 183 F CA 1.744 59.736 58.000 -0.013 0.000 1.212 183 F CB -0.010 38.952 39.000 -0.064 0.000 0.973 183 F HN -0.147 nan 8.300 nan 0.000 0.480 184 K N -0.198 120.139 120.400 -0.105 0.000 2.487 184 K HA 0.192 4.511 4.320 -0.003 0.000 0.192 184 K C 1.093 177.660 176.600 -0.054 0.000 1.027 184 K CA 0.563 56.734 56.287 -0.195 0.000 1.054 184 K CB -0.421 31.992 32.500 -0.144 0.000 0.824 184 K HN 0.486 nan 8.250 nan 0.000 0.510 185 G N 2.050 110.866 108.800 0.028 0.000 2.221 185 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.265 185 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.265 185 G C 0.055 175.056 174.900 0.170 0.000 1.041 185 G CA -0.049 45.099 45.100 0.079 0.000 0.807 185 G HN 0.164 nan 8.290 nan 0.000 0.502 186 L N -0.995 120.403 121.223 0.292 0.000 2.472 186 L HA 0.548 4.886 4.340 -0.003 0.000 0.260 186 L C 1.267 178.416 176.870 0.466 0.000 1.209 186 L CA -0.351 54.737 54.840 0.414 0.000 0.817 186 L CB 0.440 42.799 42.059 0.501 0.000 1.106 186 L HN 0.227 nan 8.230 nan 0.000 0.479 187 R N 0.572 121.365 120.500 0.489 0.000 2.670 187 R HA 0.590 4.928 4.340 -0.003 0.000 0.289 187 R C -1.351 175.193 176.300 0.406 0.000 0.965 187 R CA -0.643 55.617 56.100 0.265 0.000 0.899 187 R CB 1.981 32.434 30.300 0.255 0.000 1.173 187 R HN 0.688 nan 8.270 nan 0.000 0.456 188 W N -0.178 121.019 121.300 -0.173 0.000 3.018 188 W HA 0.745 5.403 4.660 -0.003 0.000 0.382 188 W C -1.821 174.291 176.519 -0.678 0.000 1.161 188 W CA -0.977 56.078 57.345 -0.483 0.000 1.144 188 W CB 0.475 29.816 29.460 -0.199 0.000 1.499 188 W HN 0.250 nan 8.180 nan 0.000 0.596 189 V N 0.884 120.598 119.914 -0.334 0.000 3.078 189 V HA 0.325 4.443 4.120 -0.003 0.000 0.311 189 V C -0.748 175.355 176.094 0.015 0.000 1.138 189 V CA -0.987 61.139 62.300 -0.290 0.000 1.007 189 V CB 2.248 33.820 31.823 -0.418 0.000 1.045 189 V HN 0.549 nan 8.190 nan 0.000 0.432 190 E N 2.828 123.041 120.200 0.023 0.000 1.856 190 E HA 0.181 4.529 4.350 -0.003 0.000 0.263 190 E C -0.524 176.145 176.600 0.114 0.000 1.137 190 E CA -0.234 56.224 56.400 0.096 0.000 1.007 190 E CB 0.222 29.998 29.700 0.127 0.000 1.117 190 E HN 0.871 nan 8.360 nan 0.000 0.438 191 D N 0.227 120.670 120.400 0.072 0.000 2.364 191 D HA -0.076 4.562 4.640 -0.003 0.000 0.236 191 D C 0.716 177.084 176.300 0.114 0.000 1.221 191 D CA -0.078 53.972 54.000 0.083 0.000 0.891 191 D CB 0.804 41.638 40.800 0.057 0.000 1.190 191 D HN 0.160 nan 8.370 nan 0.000 0.449 192 E N -0.265 119.970 120.200 0.058 0.000 2.331 192 E HA -0.175 4.173 4.350 -0.003 0.000 0.199 192 E C 1.604 178.175 176.600 -0.048 0.000 1.008 192 E CA 1.005 57.426 56.400 0.034 0.000 0.843 192 E CB -0.210 29.343 29.700 -0.245 0.000 0.761 192 E HN 0.521 nan 8.360 nan 0.000 0.507 193 T N 1.282 115.769 114.554 -0.111 0.000 2.759 193 T HA -0.121 4.227 4.350 -0.003 0.000 0.269 193 T C 1.537 176.187 174.700 -0.083 0.000 1.042 193 T CA 0.913 62.975 62.100 -0.064 0.000 1.140 193 T CB -0.168 68.699 68.868 -0.000 0.000 0.864 193 T HN 0.214 nan 8.240 nan 0.000 0.455 194 N N 0.405 118.988 118.700 -0.195 0.000 2.364 194 N HA -0.072 4.666 4.740 -0.003 0.000 0.183 194 N C 0.642 175.816 175.510 -0.560 0.000 1.022 194 N CA 0.982 53.784 53.050 -0.414 0.000 0.883 194 N CB -0.141 37.965 38.487 -0.635 0.000 0.965 194 N HN 0.565 nan 8.380 nan 0.000 0.438 195 Y N 0.466 120.761 120.300 -0.008 0.000 2.524 195 Y HA 0.237 4.785 4.550 -0.003 0.000 0.266 195 Y C 1.319 177.230 175.900 0.017 0.000 1.180 195 Y CA -0.087 58.014 58.100 0.002 0.000 1.244 195 Y CB 0.372 38.825 38.460 -0.011 0.000 1.125 195 Y HN 0.035 nan 8.280 nan 0.000 0.524 196 E N -0.650 119.599 120.200 0.082 0.000 2.490 196 E HA 0.110 4.458 4.350 -0.003 0.000 0.209 196 E C 0.094 176.734 176.600 0.067 0.000 0.971 196 E CA -0.016 56.444 56.400 0.100 0.000 0.988 196 E CB 0.695 30.472 29.700 0.129 0.000 1.029 196 E HN 0.005 nan 8.360 nan 0.000 0.496 197 V N 3.615 123.544 119.914 0.025 0.000 2.681 197 V HA -0.119 3.999 4.120 -0.003 0.000 0.306 197 V C 0.841 176.950 176.094 0.024 0.000 1.077 197 V CA 0.378 62.684 62.300 0.011 0.000 1.224 197 V CB 0.285 32.098 31.823 -0.017 0.000 0.879 197 V HN 0.264 nan 8.190 nan 0.000 0.494 198 S N 5.137 120.847 115.700 0.017 0.000 2.593 198 S HA 0.330 4.798 4.470 -0.003 0.000 0.269 198 S C 1.035 175.641 174.600 0.010 0.000 1.334 198 S CA -0.526 57.684 58.200 0.016 0.000 1.015 198 S CB 0.641 63.844 63.200 0.005 0.000 0.912 198 S HN 0.475 nan 8.310 nan 0.000 0.541 199 I N 1.574 122.152 120.570 0.013 0.000 2.163 199 I HA -0.078 4.090 4.170 -0.003 0.000 0.243 199 I C -0.788 175.330 176.117 0.002 0.000 1.085 199 I CA 1.027 62.335 61.300 0.014 0.000 1.347 199 I CB -1.390 36.618 38.000 0.014 0.000 1.044 199 I HN 0.531 nan 8.210 nan 0.000 0.408 200 P HA -0.192 nan 4.420 nan 0.000 0.215 200 P C 1.575 178.853 177.300 -0.036 0.000 1.153 200 P CA 1.433 64.519 63.100 -0.024 0.000 0.853 200 P CB -0.099 31.579 31.700 -0.036 0.000 0.788 201 R N -0.790 119.685 120.500 -0.042 0.000 2.115 201 R HA -0.068 4.270 4.340 -0.003 0.000 0.226 201 R C 1.891 178.142 176.300 -0.081 0.000 1.100 201 R CA 1.254 57.314 56.100 -0.065 0.000 0.980 201 R CB -0.493 29.770 30.300 -0.062 0.000 0.875 201 R HN 0.046 nan 8.270 nan 0.000 0.445 202 N N 0.773 119.451 118.700 -0.036 0.000 2.188 202 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 202 N C 1.562 177.077 175.510 0.009 0.000 1.018 202 N CA 1.069 54.122 53.050 0.005 0.000 0.858 202 N CB -0.055 38.493 38.487 0.100 0.000 0.989 202 N HN 0.261 nan 8.380 nan 0.000 0.426 203 R N 0.233 120.734 120.500 0.002 0.000 2.081 203 R HA 0.015 4.353 4.340 -0.003 0.000 0.235 203 R C 2.158 178.439 176.300 -0.031 0.000 1.131 203 R CA 0.945 57.047 56.100 0.003 0.000 0.960 203 R CB -0.292 30.007 30.300 -0.002 0.000 0.856 203 R HN 0.252 nan 8.270 nan 0.000 0.436 204 I N 0.044 120.575 120.570 -0.064 0.000 2.353 204 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 204 I C 2.715 178.749 176.117 -0.138 0.000 1.119 204 I CA 1.005 62.251 61.300 -0.091 0.000 1.417 204 I CB -0.124 37.820 38.000 -0.094 0.000 1.078 204 I HN 0.110 nan 8.210 nan 0.000 0.421 205 R N 0.119 120.492 120.500 -0.211 0.000 2.062 205 R HA -0.128 4.210 4.340 -0.003 0.000 0.229 205 R C 2.015 178.089 176.300 -0.377 0.000 1.128 205 R CA 1.469 57.354 56.100 -0.357 0.000 0.960 205 R CB -0.058 29.910 30.300 -0.553 0.000 0.855 205 R HN 0.385 nan 8.270 nan 0.000 0.432 206 H N -1.113 117.933 119.070 -0.040 0.000 2.586 206 H HA 0.274 4.828 4.556 -0.003 0.000 0.273 206 H C 1.134 176.445 175.328 -0.029 0.000 0.997 206 H CA 0.326 56.354 56.048 -0.033 0.000 1.177 206 H CB 0.787 30.532 29.762 -0.028 0.000 1.471 206 H HN 0.246 nan 8.280 nan 0.000 0.538 207 R N -0.777 119.750 120.500 0.046 0.000 2.493 207 R HA 0.122 4.460 4.340 -0.003 0.000 0.177 207 R C 2.005 178.298 176.300 -0.011 0.000 0.861 207 R CA 0.329 56.442 56.100 0.022 0.000 1.083 207 R CB 0.447 30.760 30.300 0.023 0.000 1.328 207 R HN -0.098 nan 8.270 nan 0.000 0.615 208 V N 1.863 121.757 119.914 -0.033 0.000 2.255 208 V HA -0.171 3.947 4.120 -0.003 0.000 0.243 208 V C 2.272 178.326 176.094 -0.067 0.000 1.038 208 V CA 1.740 64.010 62.300 -0.050 0.000 1.008 208 V CB -0.337 31.449 31.823 -0.061 0.000 0.645 208 V HN 0.220 nan 8.190 nan 0.000 0.449 209 I N 0.184 120.701 120.570 -0.088 0.000 2.194 209 I HA -0.194 3.974 4.170 -0.003 0.000 0.246 209 I C -0.200 175.876 176.117 -0.068 0.000 1.093 209 I CA 1.849 63.090 61.300 -0.100 0.000 1.355 209 I CB -1.409 36.515 38.000 -0.127 0.000 1.046 209 I HN 0.355 nan 8.210 nan 0.000 0.413 210 P HA -0.169 nan 4.420 nan 0.000 0.216 210 P C 1.472 178.756 177.300 -0.026 0.000 1.150 210 P CA 1.267 64.352 63.100 -0.025 0.000 0.837 210 P CB 0.010 31.709 31.700 -0.002 0.000 0.786 211 E N -0.582 119.601 120.200 -0.029 0.000 2.072 211 E HA -0.093 4.255 4.350 -0.003 0.000 0.191 211 E C 2.070 178.648 176.600 -0.036 0.000 0.985 211 E CA 0.952 57.336 56.400 -0.027 0.000 0.801 211 E CB -0.804 28.880 29.700 -0.026 0.000 0.750 211 E HN 0.286 nan 8.360 nan 0.000 0.452 212 L N 0.511 121.704 121.223 -0.051 0.000 2.093 212 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 212 L C 2.269 179.110 176.870 -0.048 0.000 1.085 212 L CA 1.100 55.904 54.840 -0.059 0.000 0.755 212 L CB -0.274 41.734 42.059 -0.086 0.000 0.904 212 L HN 0.030 nan 8.230 nan 0.000 0.435 213 K N -0.293 120.079 120.400 -0.046 0.000 2.439 213 K HA -0.120 4.198 4.320 -0.003 0.000 0.197 213 K C 2.074 178.658 176.600 -0.026 0.000 1.041 213 K CA 0.511 56.777 56.287 -0.036 0.000 0.970 213 K CB 0.002 32.480 32.500 -0.036 0.000 0.773 213 K HN 0.177 nan 8.250 nan 0.000 0.479 214 R N 0.634 121.119 120.500 -0.024 0.000 2.200 214 R HA 0.100 4.439 4.340 -0.003 0.000 0.208 214 R C 1.853 178.142 176.300 -0.018 0.000 1.033 214 R CA 0.508 56.597 56.100 -0.018 0.000 1.000 214 R CB 0.172 30.462 30.300 -0.015 0.000 0.906 214 R HN 0.131 nan 8.270 nan 0.000 0.462 215 I N -0.376 120.180 120.570 -0.022 0.000 2.429 215 I HA -0.072 4.096 4.170 -0.003 0.000 0.247 215 I C 0.388 176.493 176.117 -0.019 0.000 1.099 215 I CA 0.440 61.728 61.300 -0.021 0.000 1.422 215 I CB 0.092 38.076 38.000 -0.025 0.000 1.112 215 I HN 0.042 nan 8.210 nan 0.000 0.430 216 N N 0.858 119.544 118.700 -0.023 0.000 2.531 216 N HA 0.052 4.790 4.740 -0.003 0.000 0.268 216 N C 0.406 175.905 175.510 -0.020 0.000 1.023 216 N CA -0.154 52.884 53.050 -0.019 0.000 0.896 216 N CB 1.282 39.758 38.487 -0.019 0.000 1.233 216 N HN 0.121 nan 8.380 nan 0.000 0.512 217 E N 2.829 123.019 120.200 -0.016 0.000 2.160 217 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 217 E C -0.384 176.207 176.600 -0.015 0.000 0.991 217 E CA 1.227 57.617 56.400 -0.015 0.000 0.810 217 E CB 0.101 29.794 29.700 -0.012 0.000 0.742 217 E HN 0.645 nan 8.360 nan 0.000 0.466 218 N N 0.597 119.289 118.700 -0.012 0.000 2.671 218 N HA 0.077 4.816 4.740 -0.003 0.000 0.303 218 N C 0.504 176.013 175.510 -0.002 0.000 1.351 218 N CA -0.361 52.684 53.050 -0.009 0.000 0.991 218 N CB 0.763 39.245 38.487 -0.009 0.000 1.307 218 N HN 0.066 nan 8.380 nan 0.000 0.512 219 L N 0.677 121.896 121.223 -0.008 0.000 2.013 219 L HA -0.206 4.132 4.340 -0.003 0.000 0.212 219 L C 1.663 178.557 176.870 0.040 0.000 1.073 219 L CA 2.062 56.901 54.840 -0.002 0.000 0.753 219 L CB -0.153 41.881 42.059 -0.042 0.000 0.890 219 L HN 0.217 nan 8.230 nan 0.000 0.432 220 E N -0.191 120.025 120.200 0.027 0.000 2.077 220 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 220 E C 1.956 178.617 176.600 0.102 0.000 0.989 220 E CA 1.548 57.995 56.400 0.080 0.000 0.800 220 E CB -0.360 29.361 29.700 0.035 0.000 0.746 220 E HN 0.565 nan 8.360 nan 0.000 0.452 221 D N -0.233 120.191 120.400 0.040 0.000 2.117 221 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 221 D C 1.897 178.199 176.300 0.004 0.000 0.987 221 D CA 1.313 55.316 54.000 0.007 0.000 0.829 221 D CB -0.388 40.405 40.800 -0.012 0.000 0.961 221 D HN 0.138 nan 8.370 nan 0.000 0.460 222 T N 0.587 115.156 114.554 0.027 0.000 2.737 222 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 222 T C 1.645 176.367 174.700 0.037 0.000 1.038 222 T CA 0.562 62.674 62.100 0.020 0.000 1.144 222 T CB -0.366 68.517 68.868 0.025 0.000 0.866 222 T HN 0.105 nan 8.240 nan 0.000 0.434 223 F N 2.004 121.917 119.950 -0.061 0.000 2.095 223 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 223 F C 1.933 177.696 175.800 -0.063 0.000 1.104 223 F CA 0.895 58.855 58.000 -0.067 0.000 1.232 223 F CB -0.712 38.240 39.000 -0.078 0.000 0.987 223 F HN 0.082 nan 8.300 nan 0.000 0.475 224 L N 1.097 122.185 121.223 -0.224 0.000 2.079 224 L HA -0.213 4.126 4.340 -0.003 0.000 0.210 224 L C 2.205 178.920 176.870 -0.258 0.000 1.081 224 L CA 1.945 56.604 54.840 -0.301 0.000 0.752 224 L CB -0.984 41.000 42.059 -0.126 0.000 0.896 224 L HN 0.138 nan 8.230 nan 0.000 0.433 225 K N -1.123 119.171 120.400 -0.176 0.000 2.097 225 K HA -0.186 4.132 4.320 -0.003 0.000 0.205 225 K C 2.124 178.635 176.600 -0.149 0.000 1.050 225 K CA 1.825 58.032 56.287 -0.133 0.000 0.938 225 K CB -0.285 32.162 32.500 -0.088 0.000 0.718 225 K HN 0.429 nan 8.250 nan 0.000 0.442 226 M N 0.809 120.294 119.600 -0.193 0.000 2.086 226 M HA -0.186 4.293 4.480 -0.003 0.000 0.261 226 M C 1.923 178.090 176.300 -0.222 0.000 1.067 226 M CA 1.601 56.796 55.300 -0.175 0.000 1.116 226 M CB -0.024 32.481 32.600 -0.157 0.000 1.348 226 M HN -0.050 nan 8.290 nan 0.000 0.407 227 V N 1.256 120.933 119.914 -0.395 0.000 2.282 227 V HA -0.342 3.777 4.120 -0.003 0.000 0.249 227 V C 2.269 178.278 176.094 -0.142 0.000 1.057 227 V CA 2.226 64.332 62.300 -0.324 0.000 1.032 227 V CB -0.869 30.676 31.823 -0.464 0.000 0.645 227 V HN 0.519 nan 8.190 nan 0.000 0.447 228 K N -0.526 119.807 120.400 -0.111 0.000 2.097 228 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 228 K C 2.053 178.625 176.600 -0.045 0.000 1.049 228 K CA 1.352 57.613 56.287 -0.044 0.000 0.933 228 K CB -0.366 32.112 32.500 -0.035 0.000 0.717 228 K HN 0.348 nan 8.250 nan 0.000 0.442 229 V N 1.942 121.818 119.914 -0.063 0.000 2.307 229 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 229 V C 2.251 178.324 176.094 -0.034 0.000 1.045 229 V CA 1.548 63.820 62.300 -0.046 0.000 1.024 229 V CB -0.404 31.390 31.823 -0.048 0.000 0.651 229 V HN 0.278 nan 8.190 nan 0.000 0.449 230 L N -0.519 120.677 121.223 -0.046 0.000 2.042 230 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 230 L C 2.802 179.662 176.870 -0.017 0.000 1.076 230 L CA 1.808 56.630 54.840 -0.029 0.000 0.749 230 L CB -0.614 41.418 42.059 -0.045 0.000 0.893 230 L HN 0.257 nan 8.230 nan 0.000 0.432 231 R N -0.345 120.141 120.500 -0.024 0.000 2.120 231 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 231 R C 2.365 178.670 176.300 0.007 0.000 1.123 231 R CA 1.251 57.345 56.100 -0.011 0.000 0.975 231 R CB -0.386 29.909 30.300 -0.009 0.000 0.866 231 R HN 0.375 nan 8.270 nan 0.000 0.446 232 A N 1.224 124.049 122.820 0.008 0.000 1.929 232 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 232 A C 1.831 179.450 177.584 0.058 0.000 1.176 232 A CA 1.036 53.086 52.037 0.022 0.000 0.628 232 A CB -0.172 18.827 19.000 -0.002 0.000 0.816 232 A HN 0.278 nan 8.150 nan 0.000 0.444 233 E N -0.565 119.664 120.200 0.048 0.000 2.106 233 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 233 E C 2.283 178.960 176.600 0.127 0.000 0.984 233 E CA 0.924 57.382 56.400 0.097 0.000 0.806 233 E CB -0.204 29.530 29.700 0.057 0.000 0.750 233 E HN 0.544 nan 8.360 nan 0.000 0.458 234 R N 1.552 122.090 120.500 0.063 0.000 2.066 234 R HA -0.167 4.171 4.340 -0.003 0.000 0.232 234 R C 2.180 178.503 176.300 0.039 0.000 1.131 234 R CA 1.402 57.523 56.100 0.035 0.000 0.955 234 R CB -0.152 30.149 30.300 0.001 0.000 0.851 234 R HN 0.169 nan 8.270 nan 0.000 0.432 235 E N -0.260 119.971 120.200 0.052 0.000 2.070 235 E HA -0.245 4.103 4.350 -0.003 0.000 0.197 235 E C 1.821 178.473 176.600 0.087 0.000 1.004 235 E CA 1.545 57.976 56.400 0.051 0.000 0.805 235 E CB -0.310 29.423 29.700 0.054 0.000 0.744 235 E HN 0.331 nan 8.360 nan 0.000 0.451 236 F N 1.426 121.367 119.950 -0.016 0.000 2.102 236 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 236 F C 2.094 177.888 175.800 -0.011 0.000 1.105 236 F CA 1.422 59.415 58.000 -0.011 0.000 1.239 236 F CB -0.482 38.513 39.000 -0.010 0.000 0.991 236 F HN -0.004 nan 8.300 nan 0.000 0.474 237 L N 0.038 121.186 121.223 -0.125 0.000 2.079 237 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 237 L C 2.422 179.174 176.870 -0.196 0.000 1.081 237 L CA 1.813 56.523 54.840 -0.218 0.000 0.752 237 L CB -0.756 41.270 42.059 -0.055 0.000 0.896 237 L HN 0.218 nan 8.230 nan 0.000 0.433 238 E N -0.131 119.997 120.200 -0.119 0.000 2.072 238 E HA -0.206 4.143 4.350 -0.003 0.000 0.191 238 E C 2.094 178.625 176.600 -0.114 0.000 0.985 238 E CA 1.121 57.460 56.400 -0.102 0.000 0.801 238 E CB -0.009 29.652 29.700 -0.065 0.000 0.750 238 E HN 0.537 nan 8.360 nan 0.000 0.452 239 E N 0.704 120.834 120.200 -0.117 0.000 2.077 239 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 239 E C 2.009 178.522 176.600 -0.145 0.000 0.989 239 E CA 0.830 57.172 56.400 -0.097 0.000 0.800 239 E CB 0.030 29.701 29.700 -0.049 0.000 0.746 239 E HN 0.185 nan 8.360 nan 0.000 0.452 240 E N 0.645 120.676 120.200 -0.281 0.000 2.072 240 E HA -0.087 4.261 4.350 -0.003 0.000 0.190 240 E C 2.090 178.593 176.600 -0.160 0.000 0.982 240 E CA 0.927 57.160 56.400 -0.280 0.000 0.803 240 E CB -0.237 29.154 29.700 -0.515 0.000 0.755 240 E HN 0.238 nan 8.360 nan 0.000 0.453 241 A N 1.176 123.905 122.820 -0.152 0.000 2.019 241 A HA -0.215 4.104 4.320 -0.003 0.000 0.219 241 A C 2.158 179.726 177.584 -0.028 0.000 1.164 241 A CA 1.667 53.654 52.037 -0.084 0.000 0.644 241 A CB -0.305 18.637 19.000 -0.097 0.000 0.805 241 A HN 0.113 nan 8.150 nan 0.000 0.449 242 Q N 0.252 120.028 119.800 -0.040 0.000 2.083 242 Q HA -0.061 4.277 4.340 -0.003 0.000 0.198 242 Q C 1.875 177.916 176.000 0.069 0.000 0.969 242 Q CA 1.986 57.801 55.803 0.019 0.000 0.838 242 Q CB -0.247 28.483 28.738 -0.013 0.000 0.900 242 Q HN 0.669 nan 8.270 nan 0.000 0.436 243 K N -0.033 120.375 120.400 0.014 0.000 2.026 243 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 243 K C 2.116 178.728 176.600 0.020 0.000 1.048 243 K CA 1.423 57.717 56.287 0.012 0.000 0.929 243 K CB -0.377 32.114 32.500 -0.014 0.000 0.713 243 K HN 0.254 nan 8.250 nan 0.000 0.439 244 L N 0.334 121.566 121.223 0.014 0.000 2.131 244 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 244 L C 2.422 179.315 176.870 0.039 0.000 1.092 244 L CA 1.130 55.975 54.840 0.009 0.000 0.759 244 L CB -0.214 41.843 42.059 -0.005 0.000 0.903 244 L HN 0.180 nan 8.230 nan 0.000 0.435 245 Y N 1.726 121.993 120.300 -0.056 0.000 2.114 245 Y HA -0.298 4.251 4.550 -0.003 0.000 0.284 245 Y C 2.296 178.170 175.900 -0.043 0.000 1.143 245 Y CA 2.168 60.237 58.100 -0.051 0.000 1.135 245 Y CB -0.199 38.244 38.460 -0.028 0.000 0.980 245 Y HN 0.226 nan 8.280 nan 0.000 0.499 246 K N 0.329 120.736 120.400 0.011 0.000 2.589 246 K HA -0.012 4.306 4.320 -0.003 0.000 0.204 246 K C 1.105 177.656 176.600 -0.082 0.000 1.029 246 K CA 1.017 57.256 56.287 -0.080 0.000 1.177 246 K CB -0.008 32.505 32.500 0.021 0.000 0.902 246 K HN 0.533 nan 8.250 nan 0.000 0.501 247 E N 0.192 120.338 120.200 -0.090 0.000 2.474 247 E HA 0.017 4.365 4.350 -0.003 0.000 0.215 247 E C 0.759 177.299 176.600 -0.100 0.000 0.867 247 E CA 0.048 56.404 56.400 -0.072 0.000 1.135 247 E CB 0.767 30.441 29.700 -0.043 0.000 1.147 247 E HN 0.176 nan 8.360 nan 0.000 0.534 248 V N 1.072 120.899 119.914 -0.145 0.000 3.661 248 V HA 0.173 4.291 4.120 -0.003 0.000 0.271 248 V C 0.604 176.551 176.094 -0.245 0.000 1.315 248 V CA 0.140 62.340 62.300 -0.167 0.000 1.072 248 V CB 0.521 32.252 31.823 -0.153 0.000 0.830 248 V HN 0.018 nan 8.190 nan 0.000 0.443 249 K N 1.676 121.883 120.400 -0.320 0.000 2.143 249 K HA 0.502 4.820 4.320 -0.003 0.000 0.272 249 K C -0.577 175.903 176.600 -0.200 0.000 1.001 249 K CA -0.396 55.676 56.287 -0.358 0.000 0.915 249 K CB 0.883 33.024 32.500 -0.598 0.000 1.047 249 K HN 0.045 nan 8.250 nan 0.000 0.458 250 K N 2.363 122.685 120.400 -0.130 0.000 2.690 250 K HA 0.261 4.580 4.320 -0.003 0.000 0.264 250 K C -0.434 176.165 176.600 -0.002 0.000 1.040 250 K CA 0.079 56.331 56.287 -0.059 0.000 0.946 250 K CB 1.484 33.953 32.500 -0.052 0.000 1.268 250 K HN 0.927 nan 8.250 nan 0.000 0.473 251 G N 2.947 111.759 108.800 0.020 0.000 2.559 251 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.282 251 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.282 251 G C 0.041 175.019 174.900 0.130 0.000 1.177 251 G CA 0.302 45.443 45.100 0.068 0.000 0.960 251 G HN 0.564 nan 8.290 nan 0.000 0.540 252 N N 0.462 119.290 118.700 0.213 0.000 2.282 252 N HA 0.460 5.198 4.740 -0.003 0.000 0.240 252 N C -0.470 175.319 175.510 0.464 0.000 1.182 252 N CA 0.430 53.683 53.050 0.338 0.000 0.874 252 N CB 0.507 39.255 38.487 0.434 0.000 1.126 252 N HN 0.701 nan 8.380 nan 0.000 0.516 253 C N -0.183 119.278 119.300 0.269 0.000 2.848 253 C HA 0.594 5.052 4.460 -0.003 0.000 0.317 253 C C -0.629 174.239 174.990 -0.202 0.000 1.260 253 C CA -0.974 58.131 59.018 0.145 0.000 1.656 253 C CB 1.205 29.024 27.740 0.131 0.000 2.174 253 C HN 0.112 nan 8.230 nan 0.000 0.479 254 L N 1.935 122.946 121.223 -0.353 0.000 2.362 254 L HA 0.401 4.739 4.340 -0.003 0.000 0.275 254 L C -0.062 176.673 176.870 -0.224 0.000 0.998 254 L CA 0.183 54.754 54.840 -0.448 0.000 0.820 254 L CB 1.179 42.807 42.059 -0.718 0.000 1.270 254 L HN 0.652 nan 8.230 nan 0.000 0.415 255 D N 2.933 123.224 120.400 -0.181 0.000 2.367 255 D HA 0.025 4.663 4.640 -0.003 0.000 0.255 255 D C 1.048 177.289 176.300 -0.098 0.000 1.300 255 D CA 0.118 54.052 54.000 -0.111 0.000 0.959 255 D CB 1.062 41.806 40.800 -0.094 0.000 1.064 255 D HN 0.338 nan 8.370 nan 0.000 0.509 256 V N 4.701 124.569 119.914 -0.077 0.000 2.490 256 V HA -0.219 3.899 4.120 -0.003 0.000 0.250 256 V C 2.289 178.356 176.094 -0.044 0.000 1.061 256 V CA 1.482 63.746 62.300 -0.059 0.000 1.064 256 V CB -0.319 31.481 31.823 -0.038 0.000 0.670 256 V HN 0.490 nan 8.190 nan 0.000 0.461 257 K N -0.393 119.984 120.400 -0.039 0.000 2.439 257 K HA -0.044 4.275 4.320 -0.003 0.000 0.197 257 K C 2.003 178.583 176.600 -0.033 0.000 1.041 257 K CA 0.674 56.943 56.287 -0.030 0.000 0.970 257 K CB 0.010 32.495 32.500 -0.024 0.000 0.773 257 K HN 0.452 nan 8.250 nan 0.000 0.479 258 K N 0.177 120.551 120.400 -0.043 0.000 2.262 258 K HA 0.129 4.447 4.320 -0.003 0.000 0.200 258 K C 1.919 178.493 176.600 -0.043 0.000 1.058 258 K CA 0.069 56.330 56.287 -0.043 0.000 0.974 258 K CB 0.153 32.622 32.500 -0.052 0.000 0.910 258 K HN 0.009 nan 8.250 nan 0.000 0.484 259 L N 2.064 123.254 121.223 -0.055 0.000 1.994 259 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 259 L C 2.618 179.466 176.870 -0.036 0.000 1.071 259 L CA 1.381 56.191 54.840 -0.051 0.000 0.745 259 L CB -0.300 41.717 42.059 -0.070 0.000 0.892 259 L HN 0.180 nan 8.230 nan 0.000 0.431 260 K N 1.031 121.411 120.400 -0.033 0.000 2.218 260 K HA -0.231 4.087 4.320 -0.003 0.000 0.205 260 K C 1.299 177.888 176.600 -0.018 0.000 1.046 260 K CA 1.761 58.034 56.287 -0.024 0.000 0.933 260 K CB -0.122 32.365 32.500 -0.021 0.000 0.728 260 K HN 0.539 nan 8.250 nan 0.000 0.454 261 E N 0.536 120.724 120.200 -0.019 0.000 2.489 261 E HA 0.013 4.361 4.350 -0.003 0.000 0.193 261 E C 0.043 176.636 176.600 -0.012 0.000 1.057 261 E CA 0.098 56.490 56.400 -0.014 0.000 0.866 261 E CB 0.344 30.036 29.700 -0.014 0.000 0.916 261 E HN 0.121 nan 8.360 nan 0.000 0.500 262 K N 1.305 121.696 120.400 -0.015 0.000 2.132 262 K HA 0.359 4.677 4.320 -0.003 0.000 0.241 262 K C -2.481 174.114 176.600 -0.009 0.000 1.000 262 K CA -2.458 53.821 56.287 -0.013 0.000 0.911 262 K CB 0.058 32.546 32.500 -0.019 0.000 1.093 262 K HN -0.212 nan 8.250 nan 0.000 0.460 263 P HA 0.027 nan 4.420 nan 0.000 0.266 263 P C 1.127 178.426 177.300 -0.002 0.000 1.195 263 P CA 0.010 63.110 63.100 0.001 0.000 0.768 263 P CB 0.507 32.210 31.700 0.005 0.000 0.838 264 L N 2.868 124.094 121.223 0.004 0.000 2.021 264 L HA -0.329 4.009 4.340 -0.003 0.000 0.215 264 L C 2.047 178.919 176.870 0.004 0.000 1.074 264 L CA 2.352 57.194 54.840 0.005 0.000 0.760 264 L CB -0.769 41.299 42.059 0.015 0.000 0.889 264 L HN 0.464 nan 8.230 nan 0.000 0.433 265 A N -0.139 122.686 122.820 0.008 0.000 1.883 265 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 265 A C 2.102 179.678 177.584 -0.014 0.000 1.186 265 A CA 1.840 53.880 52.037 0.004 0.000 0.624 265 A CB -0.765 18.241 19.000 0.010 0.000 0.822 265 A HN 0.512 nan 8.150 nan 0.000 0.444 266 L N -0.949 120.259 121.223 -0.024 0.000 2.217 266 L HA -0.192 4.147 4.340 -0.003 0.000 0.211 266 L C 2.811 179.668 176.870 -0.021 0.000 1.107 266 L CA 1.067 55.886 54.840 -0.036 0.000 0.783 266 L CB -0.679 41.352 42.059 -0.046 0.000 0.919 266 L HN 0.516 nan 8.230 nan 0.000 0.442 267 Q N 0.159 119.949 119.800 -0.016 0.000 2.084 267 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 267 Q C 2.343 178.336 176.000 -0.012 0.000 0.978 267 Q CA 1.465 57.259 55.803 -0.015 0.000 0.844 267 Q CB -0.081 28.647 28.738 -0.017 0.000 0.898 267 Q HN 0.511 nan 8.270 nan 0.000 0.426 268 R N 0.058 120.549 120.500 -0.014 0.000 2.090 268 R HA 0.004 4.343 4.340 -0.003 0.000 0.228 268 R C 2.356 178.647 176.300 -0.015 0.000 1.110 268 R CA 0.647 56.736 56.100 -0.017 0.000 0.973 268 R CB -0.057 30.235 30.300 -0.013 0.000 0.869 268 R HN 0.122 nan 8.270 nan 0.000 0.440 269 R N 0.392 120.880 120.500 -0.021 0.000 2.075 269 R HA -0.065 4.273 4.340 -0.003 0.000 0.232 269 R C 2.290 178.566 176.300 -0.039 0.000 1.126 269 R CA 1.196 57.273 56.100 -0.039 0.000 0.963 269 R CB -0.578 29.689 30.300 -0.054 0.000 0.858 269 R HN 0.105 nan 8.270 nan 0.000 0.435 270 V N 1.651 121.563 119.914 -0.004 0.000 2.343 270 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 270 V C 2.376 178.537 176.094 0.112 0.000 1.051 270 V CA 1.614 63.953 62.300 0.066 0.000 1.036 270 V CB -0.370 31.511 31.823 0.096 0.000 0.654 270 V HN 0.253 nan 8.190 nan 0.000 0.451 271 I N -0.787 119.828 120.570 0.075 0.000 2.286 271 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 271 I C 2.755 178.923 176.117 0.085 0.000 1.104 271 I CA 1.267 62.636 61.300 0.115 0.000 1.397 271 I CB -0.437 37.595 38.000 0.054 0.000 1.072 271 I HN 0.223 nan 8.210 nan 0.000 0.417 272 R N 0.858 121.367 120.500 0.015 0.000 2.096 272 R HA -0.244 4.094 4.340 -0.003 0.000 0.240 272 R C 2.339 178.618 176.300 -0.035 0.000 1.139 272 R CA 1.744 57.833 56.100 -0.018 0.000 0.952 272 R CB -0.335 29.943 30.300 -0.036 0.000 0.854 272 R HN 0.312 nan 8.270 nan 0.000 0.436 273 K N 0.095 120.453 120.400 -0.069 0.000 2.001 273 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 273 K C 1.913 178.500 176.600 -0.021 0.000 1.048 273 K CA 1.262 57.458 56.287 -0.151 0.000 0.932 273 K CB -0.274 31.963 32.500 -0.438 0.000 0.715 273 K HN 0.003 nan 8.250 nan 0.000 0.437 274 F N 2.004 121.944 119.950 -0.015 0.000 2.287 274 F HA -0.150 4.375 4.527 -0.003 0.000 0.301 274 F C 1.498 177.296 175.800 -0.002 0.000 1.069 274 F CA 1.385 59.462 58.000 0.128 0.000 1.372 274 F CB 0.059 39.172 39.000 0.187 0.000 1.056 274 F HN 0.203 nan 8.300 nan 0.000 0.523 275 I N -3.660 116.847 120.570 -0.105 0.000 4.240 275 I HA 0.460 4.628 4.170 -0.003 0.000 0.331 275 I C 1.142 177.167 176.117 -0.152 0.000 1.381 275 I CA 0.384 61.550 61.300 -0.224 0.000 1.136 275 I CB -0.256 37.658 38.000 -0.144 0.000 1.137 275 I HN 0.013 nan 8.210 nan 0.000 0.411 276 G N 2.241 110.976 108.800 -0.107 0.000 2.370 276 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.293 276 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.293 276 G C -0.444 174.416 174.900 -0.068 0.000 0.992 276 G CA 0.762 45.811 45.100 -0.085 0.000 1.247 276 G HN 0.672 nan 8.290 nan 0.000 0.505 277 E N -1.494 118.674 120.200 -0.053 0.000 2.354 277 E HA 0.611 4.959 4.350 -0.003 0.000 0.283 277 E C 0.488 177.073 176.600 -0.024 0.000 0.938 277 E CA -0.892 55.485 56.400 -0.038 0.000 0.777 277 E CB 1.024 30.697 29.700 -0.044 0.000 1.222 277 E HN -0.020 nan 8.360 nan 0.000 0.423 278 K N 0.645 121.040 120.400 -0.007 0.000 2.354 278 K HA 0.215 4.533 4.320 -0.003 0.000 0.194 278 K C -0.601 176.019 176.600 0.032 0.000 1.045 278 K CA 0.021 56.313 56.287 0.009 0.000 1.026 278 K CB 0.437 32.946 32.500 0.014 0.000 0.866 278 K HN 0.476 nan 8.250 nan 0.000 0.530 279 D N 0.934 121.351 120.400 0.029 0.000 2.570 279 D HA -0.162 4.476 4.640 -0.003 0.000 0.243 279 D C 0.754 177.090 176.300 0.060 0.000 1.171 279 D CA 0.397 54.428 54.000 0.051 0.000 0.879 279 D CB 0.293 41.110 40.800 0.027 0.000 1.143 279 D HN 0.135 nan 8.370 nan 0.000 0.511 280 Y N 3.534 123.832 120.300 -0.005 0.000 2.181 280 Y HA -0.297 4.252 4.550 -0.003 0.000 0.284 280 Y C 1.820 177.717 175.900 -0.006 0.000 1.179 280 Y CA 1.918 60.014 58.100 -0.007 0.000 1.179 280 Y CB 0.224 38.678 38.460 -0.009 0.000 0.973 280 Y HN 0.444 nan 8.280 nan 0.000 0.519 281 E N -0.006 120.211 120.200 0.028 0.000 2.028 281 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 281 E C 2.162 178.703 176.600 -0.099 0.000 0.988 281 E CA 1.554 57.931 56.400 -0.038 0.000 0.799 281 E CB -0.175 29.552 29.700 0.044 0.000 0.755 281 E HN 0.461 nan 8.360 nan 0.000 0.447 282 K N 0.620 120.983 120.400 -0.061 0.000 2.057 282 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 282 K C 2.263 178.811 176.600 -0.086 0.000 1.049 282 K CA 1.194 57.444 56.287 -0.062 0.000 0.931 282 K CB -0.187 32.288 32.500 -0.042 0.000 0.714 282 K HN -0.021 nan 8.250 nan 0.000 0.440 283 V N 2.108 121.955 119.914 -0.111 0.000 2.255 283 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 283 V C 2.238 178.244 176.094 -0.147 0.000 1.051 283 V CA 1.819 64.050 62.300 -0.115 0.000 1.018 283 V CB -0.403 31.346 31.823 -0.123 0.000 0.641 283 V HN 0.303 nan 8.190 nan 0.000 0.445 284 E N -0.201 119.846 120.200 -0.255 0.000 2.106 284 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 284 E C 2.181 178.702 176.600 -0.132 0.000 0.984 284 E CA 0.772 57.032 56.400 -0.234 0.000 0.806 284 E CB -0.476 28.995 29.700 -0.382 0.000 0.750 284 E HN 0.379 nan 8.360 nan 0.000 0.458 285 L N 0.992 122.147 121.223 -0.114 0.000 2.083 285 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 285 L C 2.186 179.030 176.870 -0.044 0.000 1.083 285 L CA 1.285 56.086 54.840 -0.064 0.000 0.752 285 L CB -0.564 41.464 42.059 -0.052 0.000 0.899 285 L HN -0.036 nan 8.230 nan 0.000 0.433 286 V N -0.201 119.686 119.914 -0.045 0.000 2.488 286 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 286 V C 2.707 178.792 176.094 -0.014 0.000 1.046 286 V CA 1.448 63.737 62.300 -0.018 0.000 1.053 286 V CB -0.614 31.205 31.823 -0.007 0.000 0.679 286 V HN 0.443 nan 8.190 nan 0.000 0.458 287 R N 1.040 121.519 120.500 -0.035 0.000 2.127 287 R HA -0.183 4.156 4.340 -0.003 0.000 0.238 287 R C 2.515 178.799 176.300 -0.027 0.000 1.134 287 R CA 1.806 57.886 56.100 -0.033 0.000 0.975 287 R CB -0.300 29.967 30.300 -0.055 0.000 0.865 287 R HN 0.685 nan 8.270 nan 0.000 0.447 288 S N 0.341 116.023 115.700 -0.030 0.000 2.442 288 S HA -0.106 4.362 4.470 -0.003 0.000 0.236 288 S C 1.819 176.413 174.600 -0.010 0.000 1.007 288 S CA 0.858 59.046 58.200 -0.020 0.000 0.965 288 S CB -0.342 62.845 63.200 -0.021 0.000 0.773 288 S HN 0.375 nan 8.310 nan 0.000 0.504 289 L N 0.507 121.727 121.223 -0.005 0.000 2.622 289 L HA 0.178 4.516 4.340 -0.003 0.000 0.233 289 L C 1.666 178.537 176.870 0.001 0.000 1.156 289 L CA 0.351 55.194 54.840 0.005 0.000 0.866 289 L CB -0.519 41.550 42.059 0.017 0.000 0.980 289 L HN 0.359 nan 8.230 nan 0.000 0.448 290 L N -0.939 120.280 121.223 -0.008 0.000 2.509 290 L HA -0.034 4.305 4.340 -0.003 0.000 0.222 290 L C 1.907 178.770 176.870 -0.011 0.000 1.123 290 L CA 0.394 55.226 54.840 -0.014 0.000 0.856 290 L CB 0.100 42.147 42.059 -0.021 0.000 0.985 290 L HN 0.149 nan 8.230 nan 0.000 0.456 291 E N -0.468 119.728 120.200 -0.007 0.000 2.508 291 E HA 0.109 4.457 4.350 -0.003 0.000 0.217 291 E C -0.158 176.440 176.600 -0.002 0.000 0.896 291 E CA 0.141 56.538 56.400 -0.006 0.000 1.118 291 E CB 0.778 30.474 29.700 -0.006 0.000 1.133 291 E HN -0.088 nan 8.360 nan 0.000 0.526 292 K N -0.577 119.823 120.400 0.000 0.000 2.565 292 K HA 0.519 4.837 4.320 -0.003 0.000 0.251 292 K C -0.283 176.322 176.600 0.008 0.000 0.956 292 K CA -0.267 56.022 56.287 0.003 0.000 0.809 292 K CB 1.510 34.012 32.500 0.003 0.000 1.267 292 K HN 0.078 nan 8.250 nan 0.000 0.438 293 G N 1.376 110.182 108.800 0.010 0.000 2.720 293 G HA2 0.406 4.364 3.960 -0.003 0.000 0.237 293 G HA3 0.406 4.364 3.960 -0.003 0.000 0.237 293 G C 0.212 175.123 174.900 0.019 0.000 1.239 293 G CA 0.545 45.655 45.100 0.017 0.000 0.847 293 G HN 0.977 nan 8.290 nan 0.000 0.593 294 G N -0.473 108.343 108.800 0.027 0.000 2.350 294 G HA2 0.430 4.388 3.960 -0.003 0.000 0.276 294 G HA3 0.430 4.388 3.960 -0.003 0.000 0.276 294 G C -1.205 173.719 174.900 0.040 0.000 1.313 294 G CA -0.482 44.635 45.100 0.028 0.000 0.903 294 G HN 0.764 nan 8.290 nan 0.000 0.490 295 E N -1.631 118.592 120.200 0.037 0.000 2.408 295 E HA 0.651 4.999 4.350 -0.003 0.000 0.275 295 E C -1.467 175.151 176.600 0.030 0.000 0.935 295 E CA -0.945 55.483 56.400 0.047 0.000 0.775 295 E CB 3.168 32.903 29.700 0.057 0.000 1.277 295 E HN 0.453 nan 8.360 nan 0.000 0.455 296 V N 1.473 121.402 119.914 0.025 0.000 2.733 296 V HA 0.341 4.459 4.120 -0.003 0.000 0.306 296 V C -0.888 175.203 176.094 -0.005 0.000 1.084 296 V CA -0.819 61.484 62.300 0.004 0.000 0.905 296 V CB 1.949 33.768 31.823 -0.007 0.000 1.010 296 V HN 0.664 nan 8.190 nan 0.000 0.424 297 N N 3.522 122.218 118.700 -0.006 0.000 2.372 297 N HA 0.652 5.390 4.740 -0.003 0.000 0.285 297 N C -0.115 175.382 175.510 -0.022 0.000 1.008 297 N CA -0.605 52.438 53.050 -0.011 0.000 0.880 297 N CB 1.543 40.033 38.487 0.006 0.000 1.239 297 N HN 0.664 nan 8.380 nan 0.000 0.484 298 L N 2.197 123.398 121.223 -0.036 0.000 3.217 298 L HA 0.455 4.794 4.340 -0.003 0.000 0.288 298 L C 1.084 177.933 176.870 -0.036 0.000 1.202 298 L CA -0.055 54.762 54.840 -0.038 0.000 1.027 298 L CB 0.953 42.979 42.059 -0.056 0.000 1.427 298 L HN 0.832 nan 8.230 nan 0.000 0.600 299 G N 1.121 109.902 108.800 -0.032 0.000 2.273 299 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.162 299 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.162 299 G C -0.061 174.822 174.900 -0.029 0.000 1.006 299 G CA -0.180 44.907 45.100 -0.023 0.000 0.704 299 G HN 0.316 nan 8.290 nan 0.000 0.487 300 K N -0.272 120.094 120.400 -0.056 0.000 2.527 300 K HA 0.696 5.014 4.320 -0.003 0.000 0.260 300 K C -0.227 176.305 176.600 -0.113 0.000 0.937 300 K CA -0.646 55.581 56.287 -0.100 0.000 0.826 300 K CB 2.019 34.403 32.500 -0.193 0.000 1.359 300 K HN 0.603 nan 8.250 nan 0.000 0.434 301 G N 1.671 110.409 108.800 -0.104 0.000 2.356 301 G HA2 0.447 4.405 3.960 -0.003 0.000 0.322 301 G HA3 0.447 4.405 3.960 -0.003 0.000 0.322 301 G C -1.121 173.691 174.900 -0.148 0.000 1.125 301 G CA -0.773 44.322 45.100 -0.009 0.000 0.885 301 G HN 0.436 nan 8.290 nan 0.000 0.467 302 K N 1.923 122.304 120.400 -0.032 0.000 2.507 302 K HA 0.448 4.766 4.320 -0.003 0.000 0.253 302 K C -0.756 175.909 176.600 0.108 0.000 0.969 302 K CA -0.491 55.794 56.287 -0.002 0.000 0.908 302 K CB 2.311 34.794 32.500 -0.027 0.000 1.127 302 K HN 0.278 nan 8.250 nan 0.000 0.437 303 V N 3.294 123.331 119.914 0.204 0.000 2.630 303 V HA 0.302 4.420 4.120 -0.003 0.000 0.305 303 V C -0.350 175.828 176.094 0.139 0.000 1.046 303 V CA -1.054 61.347 62.300 0.169 0.000 0.934 303 V CB 1.844 33.785 31.823 0.195 0.000 1.003 303 V HN 0.590 nan 8.190 nan 0.000 0.451 304 L N 4.940 126.217 121.223 0.090 0.000 2.272 304 L HA 0.459 4.797 4.340 -0.003 0.000 0.284 304 L C -0.033 176.871 176.870 0.056 0.000 1.045 304 L CA -0.016 54.863 54.840 0.065 0.000 0.842 304 L CB 0.768 42.851 42.059 0.041 0.000 1.224 304 L HN 0.716 nan 8.230 nan 0.000 0.430 305 K N 6.498 126.934 120.400 0.060 0.000 2.457 305 K HA 0.259 4.577 4.320 -0.003 0.000 0.226 305 K C -0.189 176.427 176.600 0.026 0.000 1.114 305 K CA -0.548 55.765 56.287 0.043 0.000 1.089 305 K CB 0.250 32.781 32.500 0.050 0.000 1.739 305 K HN 0.559 nan 8.250 nan 0.000 0.473 306 R N 1.512 122.023 120.500 0.019 0.000 2.205 306 R HA -0.319 4.019 4.340 -0.003 0.000 0.308 306 R C -0.042 176.261 176.300 0.004 0.000 1.114 306 R CA 1.169 57.274 56.100 0.009 0.000 1.049 306 R CB -1.301 29.003 30.300 0.006 0.000 2.891 306 R HN 0.822 nan 8.270 nan 0.000 0.511 307 K N -0.912 119.487 120.400 -0.001 0.000 3.483 307 K HA -0.253 4.065 4.320 -0.003 0.000 0.288 307 K C -0.403 176.188 176.600 -0.016 0.000 0.894 307 K CA 2.159 58.439 56.287 -0.011 0.000 1.245 307 K CB -0.499 31.993 32.500 -0.013 0.000 1.368 307 K HN 0.771 nan 8.250 nan 0.000 0.477 308 E N 0.403 120.603 120.200 0.000 0.000 2.405 308 E HA 0.507 4.855 4.350 -0.003 0.000 0.249 308 E C -0.738 175.882 176.600 0.034 0.000 1.028 308 E CA -0.589 55.815 56.400 0.006 0.000 0.897 308 E CB 1.416 31.132 29.700 0.027 0.000 1.262 308 E HN 0.334 nan 8.360 nan 0.000 0.442 309 R N 0.133 120.675 120.500 0.070 0.000 2.868 309 R HA 0.152 4.490 4.340 -0.003 0.000 0.262 309 R C -1.946 174.530 176.300 0.293 0.000 1.163 309 R CA -0.464 55.720 56.100 0.140 0.000 1.105 309 R CB 0.826 31.168 30.300 0.069 0.000 1.270 309 R HN 0.546 nan 8.270 nan 0.000 0.437 310 W N 6.635 128.030 121.300 0.158 0.000 2.415 310 W HA 0.735 5.393 4.660 -0.003 0.000 0.355 310 W C -0.933 175.676 176.519 0.150 0.000 1.161 310 W CA -0.191 57.264 57.345 0.183 0.000 1.315 310 W CB 0.726 30.237 29.460 0.085 0.000 1.261 310 W HN 0.708 nan 8.180 nan 0.000 0.636 311 L N 0.000 120.266 121.223 -1.595 0.000 2.949 311 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 311 L CA 0.000 53.777 54.840 -1.771 0.000 0.813 311 L CB 0.000 41.427 42.059 -1.053 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502