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 2bfm_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.601 174.700 -0.166 0.000 1.109 5 T CA 0.000 62.032 62.100 -0.114 0.000 1.349 5 T CB 0.000 68.800 68.868 -0.112 0.000 0.612 6 V N 4.786 124.596 119.914 -0.172 0.000 2.311 6 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 6 V C -1.861 174.057 176.094 -0.294 0.000 1.022 6 V CA -1.613 60.537 62.300 -0.249 0.000 0.830 6 V CB 0.977 32.665 31.823 -0.225 0.000 1.012 6 V HN 0.723 nan 8.190 nan 0.000 0.452 7 P HA 0.318 nan 4.420 nan 0.000 0.274 7 P C -0.773 176.385 177.300 -0.236 0.000 1.237 7 P CA -0.155 62.738 63.100 -0.345 0.000 0.793 7 P CB 1.538 32.898 31.700 -0.566 0.000 0.977 8 V N 1.050 120.925 119.914 -0.066 0.000 2.555 8 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 8 V C 0.163 176.352 176.094 0.158 0.000 1.038 8 V CA -0.700 61.571 62.300 -0.048 0.000 0.887 8 V CB 1.481 33.246 31.823 -0.097 0.000 0.991 8 V HN 0.812 nan 8.190 nan 0.000 0.434 9 A N 4.421 127.305 122.820 0.106 0.000 2.356 9 A HA 0.855 5.175 4.320 -0.000 0.000 0.310 9 A C -1.256 176.384 177.584 0.095 0.000 1.075 9 A CA -0.540 51.533 52.037 0.060 0.000 0.746 9 A CB 1.419 20.327 19.000 -0.152 0.000 1.221 9 A HN 0.849 nan 8.150 nan 0.000 0.443 10 L N 3.433 124.735 121.223 0.133 0.000 2.287 10 L HA 0.711 5.051 4.340 -0.000 0.000 0.287 10 L C -1.143 175.785 176.870 0.097 0.000 1.022 10 L CA -0.172 54.759 54.840 0.152 0.000 0.814 10 L CB 1.512 43.687 42.059 0.195 0.000 1.217 10 L HN 0.369 nan 8.230 nan 0.000 0.420 11 V N 4.103 124.080 119.914 0.106 0.000 2.376 11 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 11 V C 0.297 176.469 176.094 0.131 0.000 1.015 11 V CA -0.391 61.958 62.300 0.081 0.000 0.834 11 V CB 1.511 33.374 31.823 0.067 0.000 1.001 11 V HN 0.892 nan 8.190 nan 0.000 0.428 12 T N 0.851 115.449 114.554 0.074 0.000 2.913 12 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 12 T C 1.084 175.916 174.700 0.219 0.000 1.029 12 T CA 0.390 62.526 62.100 0.059 0.000 1.104 12 T CB 1.298 70.042 68.868 -0.207 0.000 0.964 12 T HN 1.908 nan 8.240 nan 0.000 0.532 13 G N 1.185 110.293 108.800 0.513 0.000 2.338 13 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.296 13 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.296 13 G C 0.728 175.755 174.900 0.211 0.000 1.040 13 G CA 0.029 45.325 45.100 0.328 0.000 1.004 13 G HN 1.526 nan 8.290 nan 0.000 0.509 14 A N -0.819 122.132 122.820 0.217 0.000 2.251 14 A HA 0.647 4.967 4.320 -0.000 0.000 0.209 14 A C 2.510 180.153 177.584 0.097 0.000 1.187 14 A CA 1.399 53.519 52.037 0.138 0.000 0.823 14 A CB -0.211 18.873 19.000 0.140 0.000 0.846 14 A HN 1.786 nan 8.150 nan 0.000 0.486 15 A N 0.548 123.430 122.820 0.102 0.000 1.933 15 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 15 A C 1.232 178.833 177.584 0.029 0.000 1.175 15 A CA 1.578 53.643 52.037 0.047 0.000 0.628 15 A CB -0.144 18.881 19.000 0.042 0.000 0.814 15 A HN 0.638 nan 8.150 nan 0.000 0.444 16 K N -3.832 116.595 120.400 0.045 0.000 2.507 16 K HA 0.629 4.949 4.320 -0.000 0.000 0.284 16 K C -0.005 176.616 176.600 0.034 0.000 1.038 16 K CA -0.816 55.489 56.287 0.031 0.000 0.903 16 K CB 1.378 33.893 32.500 0.025 0.000 1.531 16 K HN 0.113 nan 8.250 nan 0.000 0.430 17 R N -0.724 119.790 120.500 0.023 0.000 3.869 17 R HA -0.285 4.055 4.340 -0.000 0.000 0.424 17 R C 1.611 177.922 176.300 0.018 0.000 0.241 17 R CA 1.631 57.742 56.100 0.019 0.000 1.351 17 R CB -1.884 28.429 30.300 0.022 0.000 0.979 17 R HN 0.585 nan 8.270 nan 0.000 0.572 18 L N 0.225 121.459 121.223 0.017 0.000 2.056 18 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 18 L C 2.617 179.501 176.870 0.023 0.000 1.078 18 L CA 1.956 56.805 54.840 0.015 0.000 0.749 18 L CB -0.972 41.092 42.059 0.008 0.000 0.901 18 L HN 0.859 nan 8.230 nan 0.000 0.433 19 G N 0.428 109.250 108.800 0.036 0.000 2.442 19 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 19 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 19 G C 1.732 176.659 174.900 0.044 0.000 1.141 19 G CA 1.087 46.216 45.100 0.049 0.000 0.763 19 G HN 0.364 nan 8.290 nan 0.000 0.554 20 R N 0.023 120.544 120.500 0.036 0.000 2.073 20 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 20 R C 2.528 178.838 176.300 0.017 0.000 1.120 20 R CA 1.814 57.928 56.100 0.025 0.000 0.967 20 R CB -0.687 29.623 30.300 0.017 0.000 0.862 20 R HN 0.223 nan 8.270 nan 0.000 0.436 21 S N -0.055 115.654 115.700 0.015 0.000 2.383 21 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 21 S C 1.815 176.424 174.600 0.015 0.000 1.026 21 S CA 1.152 59.360 58.200 0.014 0.000 0.981 21 S CB -0.184 63.023 63.200 0.012 0.000 0.818 21 S HN 0.402 nan 8.310 nan 0.000 0.472 22 I N 1.283 121.861 120.570 0.013 0.000 2.202 22 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 22 I C 2.736 178.854 176.117 0.001 0.000 1.091 22 I CA 1.111 62.413 61.300 0.003 0.000 1.368 22 I CB -0.481 37.519 38.000 -0.001 0.000 1.058 22 I HN 0.340 nan 8.210 nan 0.000 0.410 23 A N 0.401 123.231 122.820 0.016 0.000 1.908 23 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 23 A C 2.185 179.800 177.584 0.051 0.000 1.181 23 A CA 1.844 53.899 52.037 0.030 0.000 0.627 23 A CB -0.649 18.376 19.000 0.041 0.000 0.818 23 A HN 0.453 nan 8.150 nan 0.000 0.445 24 E N -0.761 119.460 120.200 0.034 0.000 2.110 24 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 24 E C 2.137 178.788 176.600 0.085 0.000 0.988 24 E CA 0.736 57.162 56.400 0.044 0.000 0.804 24 E CB -0.353 29.355 29.700 0.015 0.000 0.745 24 E HN 0.619 nan 8.360 nan 0.000 0.458 25 G N 1.187 110.019 108.800 0.054 0.000 2.421 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 25 G C 1.570 176.506 174.900 0.061 0.000 1.171 25 G CA 0.428 45.559 45.100 0.052 0.000 0.775 25 G HN 0.082 nan 8.290 nan 0.000 0.543 26 L N -0.500 120.736 121.223 0.022 0.000 2.093 26 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 26 L C 2.663 179.630 176.870 0.161 0.000 1.085 26 L CA 1.131 55.959 54.840 -0.020 0.000 0.755 26 L CB -0.502 41.403 42.059 -0.255 0.000 0.904 26 L HN 0.306 nan 8.230 nan 0.000 0.435 27 H N 0.454 119.559 119.070 0.059 0.000 2.387 27 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 27 H C 2.026 177.391 175.328 0.062 0.000 1.090 27 H CA 1.505 57.593 56.048 0.066 0.000 1.332 27 H CB 0.394 30.179 29.762 0.038 0.000 1.386 27 H HN 0.329 nan 8.280 nan 0.000 0.516 28 A N 0.647 123.565 122.820 0.164 0.000 2.168 28 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 28 A C 1.924 179.536 177.584 0.047 0.000 1.152 28 A CA 0.906 53.002 52.037 0.098 0.000 0.716 28 A CB -0.018 19.042 19.000 0.101 0.000 0.794 28 A HN 0.313 nan 8.150 nan 0.000 0.465 29 E N -1.364 118.884 120.200 0.080 0.000 2.479 29 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 29 E C 1.188 177.780 176.600 -0.014 0.000 1.049 29 E CA 0.665 57.113 56.400 0.081 0.000 0.870 29 E CB 0.169 29.988 29.700 0.199 0.000 0.944 29 E HN 0.737 nan 8.360 nan 0.000 0.492 30 G N 0.581 109.332 108.800 -0.081 0.000 2.163 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 30 G C -0.132 174.604 174.900 -0.274 0.000 0.991 30 G CA -0.359 44.616 45.100 -0.208 0.000 0.653 30 G HN 0.200 nan 8.290 nan 0.000 0.518 31 Y N 1.325 121.492 120.300 -0.222 0.000 2.346 31 Y HA 0.519 5.069 4.550 -0.000 0.000 0.330 31 Y C 1.023 176.744 175.900 -0.298 0.000 1.178 31 Y CA 0.510 58.475 58.100 -0.225 0.000 1.331 31 Y CB 1.143 39.520 38.460 -0.138 0.000 1.253 31 Y HN 0.436 nan 8.280 nan 0.000 0.529 32 A N 2.990 125.641 122.820 -0.282 0.000 2.331 32 A HA 0.635 4.955 4.320 -0.000 0.000 0.283 32 A C -1.016 176.325 177.584 -0.405 0.000 1.142 32 A CA -0.542 51.161 52.037 -0.558 0.000 0.812 32 A CB 0.284 18.450 19.000 -1.389 0.000 1.074 32 A HN 0.519 nan 8.150 nan 0.000 0.497 33 V N 1.804 121.625 119.914 -0.155 0.000 2.487 33 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 33 V C -0.178 176.063 176.094 0.245 0.000 1.028 33 V CA -0.717 61.616 62.300 0.054 0.000 0.860 33 V CB 1.363 33.259 31.823 0.122 0.000 0.991 33 V HN 1.010 nan 8.190 nan 0.000 0.427 34 C N 7.552 127.020 119.300 0.280 0.000 2.200 34 C HA 0.550 5.010 4.460 -0.000 0.000 0.328 34 C C 0.217 175.345 174.990 0.229 0.000 1.148 34 C CA -0.668 58.545 59.018 0.325 0.000 1.624 34 C CB -1.629 26.314 27.740 0.339 0.000 2.167 34 C HN 0.792 nan 8.230 nan 0.000 0.484 35 L N 7.944 129.292 121.223 0.208 0.000 2.295 35 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 35 L C 0.938 177.957 176.870 0.248 0.000 1.079 35 L CA 0.085 55.042 54.840 0.195 0.000 0.830 35 L CB -0.153 41.993 42.059 0.144 0.000 1.200 35 L HN 0.709 nan 8.230 nan 0.000 0.438 36 H N 4.892 124.061 119.070 0.166 0.000 2.511 36 H HA 0.365 4.921 4.556 0.000 0.000 0.346 36 H C -1.309 174.156 175.328 0.228 0.000 1.128 36 H CA -0.335 55.804 56.048 0.151 0.000 1.342 36 H CB 1.395 31.208 29.762 0.084 0.000 1.470 36 H HN 0.556 nan 8.280 nan 0.000 0.546 37 Y N 1.714 121.475 120.300 -0.898 0.000 2.625 37 Y HA 0.285 4.835 4.550 -0.000 0.000 0.338 37 Y C 0.154 175.765 175.900 -0.481 0.000 1.123 37 Y CA -0.947 56.831 58.100 -0.538 0.000 1.046 37 Y CB 1.089 39.446 38.460 -0.172 0.000 1.299 37 Y HN 0.730 nan 8.280 nan 0.000 0.464 38 H N 0.446 119.428 119.070 -0.146 0.000 2.311 38 H HA 0.412 4.968 4.556 -0.000 0.000 0.289 38 H C 0.918 176.299 175.328 0.088 0.000 1.022 38 H CA 0.182 56.180 56.048 -0.082 0.000 1.416 38 H CB 0.732 30.534 29.762 0.066 0.000 1.480 38 H HN 0.725 nan 8.280 nan 0.000 0.609 39 R N 0.117 120.637 120.500 0.033 0.000 2.250 39 R HA 0.200 4.540 4.340 -0.000 0.000 0.194 39 R C 0.787 177.142 176.300 0.091 0.000 0.927 39 R CA 0.150 56.230 56.100 -0.033 0.000 1.052 39 R CB 0.521 30.745 30.300 -0.127 0.000 1.055 39 R HN -0.003 nan 8.270 nan 0.000 0.537 40 S N 2.004 117.782 115.700 0.129 0.000 3.864 40 S HA 0.166 4.636 4.470 -0.000 0.000 0.202 40 S C 1.157 175.632 174.600 -0.209 0.000 1.402 40 S CA -0.119 58.087 58.200 0.009 0.000 1.072 40 S CB 0.409 63.624 63.200 0.026 0.000 1.383 40 S HN 0.328 nan 8.310 nan 0.000 0.458 41 A N 2.258 124.922 122.820 -0.259 0.000 1.877 41 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 41 A C 2.371 179.710 177.584 -0.410 0.000 1.186 41 A CA 1.655 53.327 52.037 -0.608 0.000 0.620 41 A CB -1.017 17.867 19.000 -0.193 0.000 0.822 41 A HN 0.690 nan 8.150 nan 0.000 0.443 42 A N -0.401 122.294 122.820 -0.207 0.000 1.883 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 42 A C 1.919 179.418 177.584 -0.142 0.000 1.186 42 A CA 2.086 54.038 52.037 -0.142 0.000 0.624 42 A CB -0.532 18.417 19.000 -0.084 0.000 0.822 42 A HN 0.529 nan 8.150 nan 0.000 0.444 43 E N -0.157 119.961 120.200 -0.136 0.000 2.072 43 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 43 E C 2.282 178.806 176.600 -0.126 0.000 0.985 43 E CA 1.206 57.545 56.400 -0.101 0.000 0.801 43 E CB -0.439 29.223 29.700 -0.063 0.000 0.750 43 E HN 0.568 nan 8.360 nan 0.000 0.452 44 A N 1.430 124.123 122.820 -0.212 0.000 1.883 44 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 44 A C 1.864 179.344 177.584 -0.173 0.000 1.186 44 A CA 1.847 53.754 52.037 -0.218 0.000 0.624 44 A CB -0.634 18.099 19.000 -0.446 0.000 0.822 44 A HN 0.171 nan 8.150 nan 0.000 0.444 45 N N 0.339 118.909 118.700 -0.216 0.000 2.166 45 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 45 N C 1.837 177.298 175.510 -0.082 0.000 1.019 45 N CA 1.484 54.455 53.050 -0.132 0.000 0.856 45 N CB -0.569 37.838 38.487 -0.133 0.000 0.993 45 N HN 0.492 nan 8.380 nan 0.000 0.426 46 A N 0.911 123.681 122.820 -0.083 0.000 1.930 46 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 46 A C 2.214 179.767 177.584 -0.051 0.000 1.175 46 A CA 0.805 52.807 52.037 -0.057 0.000 0.627 46 A CB -0.534 18.434 19.000 -0.054 0.000 0.815 46 A HN 0.221 nan 8.150 nan 0.000 0.443 47 L N -0.483 120.707 121.223 -0.056 0.000 2.056 47 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 47 L C 2.540 179.380 176.870 -0.051 0.000 1.078 47 L CA 2.452 57.261 54.840 -0.051 0.000 0.749 47 L CB -0.810 41.225 42.059 -0.040 0.000 0.901 47 L HN 0.311 nan 8.230 nan 0.000 0.433 48 S N -0.710 114.969 115.700 -0.035 0.000 2.359 48 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 48 S C 2.177 176.770 174.600 -0.012 0.000 1.035 48 S CA 1.329 59.523 58.200 -0.011 0.000 1.018 48 S CB -0.514 62.688 63.200 0.002 0.000 0.876 48 S HN 0.676 nan 8.310 nan 0.000 0.448 49 A N 0.565 123.374 122.820 -0.019 0.000 1.892 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 49 A C 2.386 179.961 177.584 -0.016 0.000 1.188 49 A CA 2.500 54.530 52.037 -0.011 0.000 0.631 49 A CB -1.699 17.291 19.000 -0.016 0.000 0.822 49 A HN 0.595 nan 8.150 nan 0.000 0.447 50 T N 0.588 115.120 114.554 -0.036 0.000 2.684 50 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 50 T C 1.826 176.481 174.700 -0.075 0.000 1.036 50 T CA 1.636 63.708 62.100 -0.047 0.000 1.148 50 T CB -0.448 68.386 68.868 -0.058 0.000 0.863 50 T HN 0.385 nan 8.240 nan 0.000 0.436 51 L N 1.003 122.143 121.223 -0.138 0.000 2.056 51 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 51 L C 2.582 179.438 176.870 -0.022 0.000 1.078 51 L CA 0.959 55.626 54.840 -0.288 0.000 0.749 51 L CB -0.606 41.172 42.059 -0.469 0.000 0.901 51 L HN 0.214 nan 8.230 nan 0.000 0.433 52 N N 0.283 119.006 118.700 0.038 0.000 2.309 52 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 52 N C 1.827 177.385 175.510 0.081 0.000 1.018 52 N CA 1.319 54.429 53.050 0.100 0.000 0.876 52 N CB 0.004 38.545 38.487 0.090 0.000 0.972 52 N HN 0.318 nan 8.380 nan 0.000 0.434 53 A N 1.475 124.323 122.820 0.047 0.000 1.929 53 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 53 A C 2.252 179.870 177.584 0.055 0.000 1.176 53 A CA 0.728 52.790 52.037 0.041 0.000 0.628 53 A CB -0.153 18.860 19.000 0.021 0.000 0.816 53 A HN 0.175 nan 8.150 nan 0.000 0.444 54 R N -1.323 119.218 120.500 0.069 0.000 2.073 54 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 54 R C 0.817 177.190 176.300 0.120 0.000 1.120 54 R CA 1.077 57.235 56.100 0.098 0.000 0.967 54 R CB -0.008 30.371 30.300 0.131 0.000 0.862 54 R HN 0.345 nan 8.270 nan 0.000 0.436 55 R N 0.885 121.484 120.500 0.164 0.000 2.539 55 R HA 0.271 4.611 4.340 -0.000 0.000 0.295 55 R C -2.796 173.594 176.300 0.149 0.000 1.138 55 R CA -2.003 54.180 56.100 0.139 0.000 0.936 55 R CB 1.790 32.162 30.300 0.121 0.000 1.182 55 R HN -0.150 nan 8.270 nan 0.000 0.459 56 P HA -0.037 nan 4.420 nan 0.000 0.264 56 P C -0.587 176.817 177.300 0.172 0.000 1.183 56 P CA 0.461 63.635 63.100 0.123 0.000 0.763 56 P CB 0.456 32.210 31.700 0.090 0.000 0.807 57 N N 1.345 120.175 118.700 0.217 0.000 2.735 57 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 57 N C 0.084 175.890 175.510 0.494 0.000 1.083 57 N CA 1.217 54.475 53.050 0.347 0.000 0.703 57 N CB -1.537 37.148 38.487 0.330 0.000 1.005 57 N HN 0.355 nan 8.380 nan 0.000 0.550 58 S N -2.174 113.756 115.700 0.384 0.000 2.593 58 S HA 0.695 5.165 4.470 -0.000 0.000 0.236 58 S C 0.292 175.123 174.600 0.385 0.000 0.991 58 S CA 0.253 58.648 58.200 0.325 0.000 0.963 58 S CB 0.759 64.122 63.200 0.272 0.000 0.865 58 S HN 0.813 nan 8.310 nan 0.000 0.488 59 A N 1.246 124.357 122.820 0.485 0.000 2.577 59 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 59 A C -0.917 176.824 177.584 0.262 0.000 1.060 59 A CA -0.977 51.293 52.037 0.388 0.000 0.697 59 A CB 0.859 19.973 19.000 0.190 0.000 1.281 59 A HN 0.923 nan 8.150 nan 0.000 0.402 60 I N -1.243 119.451 120.570 0.207 0.000 3.191 60 I HA 0.954 5.124 4.170 -0.000 0.000 0.313 60 I C -0.387 175.771 176.117 0.070 0.000 1.193 60 I CA -0.761 60.527 61.300 -0.021 0.000 0.968 60 I CB 2.597 40.383 38.000 -0.357 0.000 1.262 60 I HN 0.708 nan 8.210 nan 0.000 0.456 61 T N 0.838 115.428 114.554 0.059 0.000 2.848 61 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 61 T C -0.763 174.048 174.700 0.185 0.000 0.995 61 T CA -0.646 61.550 62.100 0.161 0.000 0.970 61 T CB 1.580 70.538 68.868 0.150 0.000 0.976 61 T HN 0.589 nan 8.240 nan 0.000 0.441 62 V N 2.653 122.675 119.914 0.180 0.000 2.656 62 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 62 V C -0.460 175.466 176.094 -0.279 0.000 1.051 62 V CA -0.935 61.385 62.300 0.034 0.000 0.893 62 V CB 1.864 33.720 31.823 0.056 0.000 0.999 62 V HN 0.956 nan 8.190 nan 0.000 0.426 63 Q N 2.244 121.777 119.800 -0.445 0.000 2.256 63 Q HA 0.817 5.157 4.340 -0.000 0.000 0.257 63 Q C -0.751 175.067 176.000 -0.305 0.000 0.936 63 Q CA -0.319 54.998 55.803 -0.809 0.000 0.903 63 Q CB 1.924 30.258 28.738 -0.674 0.000 1.263 63 Q HN 1.088 nan 8.270 nan 0.000 0.440 64 A N 3.328 126.020 122.820 -0.213 0.000 2.565 64 A HA 0.303 4.623 4.320 -0.000 0.000 0.298 64 A C -1.702 175.923 177.584 0.069 0.000 1.062 64 A CA -0.754 51.304 52.037 0.035 0.000 0.723 64 A CB 1.321 20.404 19.000 0.138 0.000 1.282 64 A HN 0.652 nan 8.150 nan 0.000 0.400 65 D N 1.989 122.369 120.400 -0.033 0.000 2.313 65 D HA 0.464 5.104 4.640 -0.000 0.000 0.239 65 D C 0.457 176.679 176.300 -0.130 0.000 1.142 65 D CA -0.151 53.664 54.000 -0.310 0.000 0.847 65 D CB 0.830 41.552 40.800 -0.129 0.000 1.082 65 D HN 0.387 nan 8.370 nan 0.000 0.480 66 L N 2.347 123.486 121.223 -0.140 0.000 2.611 66 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 66 L C 1.149 178.032 176.870 0.022 0.000 1.137 66 L CA -0.184 54.642 54.840 -0.023 0.000 0.901 66 L CB -0.067 41.975 42.059 -0.029 0.000 1.098 66 L HN 0.267 nan 8.230 nan 0.000 0.456 67 S N 0.647 116.345 115.700 -0.003 0.000 2.572 67 S HA -0.009 4.461 4.470 -0.000 0.000 0.279 67 S C 0.757 175.414 174.600 0.095 0.000 1.341 67 S CA -0.446 57.790 58.200 0.060 0.000 1.043 67 S CB 0.497 63.733 63.200 0.060 0.000 0.887 67 S HN 0.287 nan 8.310 nan 0.000 0.516 68 N N 3.120 121.893 118.700 0.123 0.000 3.167 68 N HA 0.133 4.873 4.740 -0.000 0.000 0.318 68 N C -0.549 175.027 175.510 0.111 0.000 1.268 68 N CA -0.094 53.040 53.050 0.140 0.000 1.197 68 N CB -0.921 37.651 38.487 0.142 0.000 1.464 68 N HN 0.491 nan 8.380 nan 0.000 0.555 69 V N -2.144 117.827 119.914 0.096 0.000 3.078 69 V HA 0.890 5.010 4.120 -0.000 0.000 0.311 69 V C -0.110 176.022 176.094 0.064 0.000 1.138 69 V CA -1.589 60.756 62.300 0.075 0.000 1.007 69 V CB 1.268 33.132 31.823 0.069 0.000 1.045 69 V HN 0.176 nan 8.190 nan 0.000 0.432 70 A N 1.962 124.813 122.820 0.052 0.000 2.328 70 A HA 0.775 5.095 4.320 -0.000 0.000 0.284 70 A C 0.495 178.099 177.584 0.035 0.000 1.160 70 A CA 0.157 52.217 52.037 0.039 0.000 0.818 70 A CB 0.183 19.202 19.000 0.033 0.000 1.087 70 A HN 1.482 nan 8.150 nan 0.000 0.504 71 T N 0.146 114.716 114.554 0.028 0.000 2.943 71 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 71 T C 0.310 175.021 174.700 0.018 0.000 1.015 71 T CA -0.102 62.014 62.100 0.027 0.000 1.042 71 T CB 1.483 70.367 68.868 0.027 0.000 1.055 71 T HN 1.290 nan 8.240 nan 0.000 0.500 72 A N 2.858 125.689 122.820 0.018 0.000 2.351 72 A HA 0.619 4.939 4.320 -0.000 0.000 0.257 72 A C -1.371 176.217 177.584 0.007 0.000 1.087 72 A CA -1.294 50.750 52.037 0.013 0.000 0.798 72 A CB -0.907 18.101 19.000 0.013 0.000 1.033 72 A HN 0.845 nan 8.150 nan 0.000 0.488 82 P HA 0.388 nan 4.420 nan 0.000 0.271 82 P C -0.242 177.060 177.300 0.003 0.000 1.216 82 P CA -0.241 62.864 63.100 0.007 0.000 0.776 82 P CB 0.859 32.567 31.700 0.013 0.000 0.881 83 V N 3.082 122.995 119.914 -0.000 0.000 2.470 83 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 83 V C 1.156 177.247 176.094 -0.004 0.000 1.040 83 V CA -0.168 62.125 62.300 -0.012 0.000 1.008 83 V CB 0.056 31.867 31.823 -0.019 0.000 0.990 83 V HN 0.746 nan 8.190 nan 0.000 0.477 84 T N 2.665 117.213 114.554 -0.009 0.000 2.788 84 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 84 T C 1.043 175.738 174.700 -0.007 0.000 1.007 84 T CA -0.412 61.691 62.100 0.006 0.000 1.005 84 T CB 0.984 69.860 68.868 0.013 0.000 1.012 84 T HN 0.378 nan 8.240 nan 0.000 0.530 85 L N 0.791 122.037 121.223 0.038 0.000 2.083 85 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 85 L C 2.064 178.921 176.870 -0.021 0.000 1.083 85 L CA 1.646 56.531 54.840 0.076 0.000 0.752 85 L CB -1.434 40.761 42.059 0.227 0.000 0.899 85 L HN 0.783 nan 8.230 nan 0.000 0.433 86 F N 0.454 120.123 119.950 -0.468 0.000 2.069 86 F HA -0.239 4.288 4.527 0.000 0.000 0.298 86 F C 2.303 177.889 175.800 -0.358 0.000 1.113 86 F CA 2.330 59.835 58.000 -0.825 0.000 1.214 86 F CB -1.147 37.187 39.000 -1.111 0.000 0.978 86 F HN 0.114 nan 8.300 nan 0.000 0.474 87 T N 1.389 115.656 114.554 -0.478 0.000 2.665 87 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 87 T C 2.098 176.599 174.700 -0.332 0.000 1.035 87 T CA 1.868 63.683 62.100 -0.475 0.000 1.151 87 T CB -0.340 68.392 68.868 -0.226 0.000 0.862 87 T HN 0.277 nan 8.240 nan 0.000 0.438 88 R N 0.046 120.433 120.500 -0.189 0.000 2.105 88 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 88 R C 2.714 178.956 176.300 -0.097 0.000 1.135 88 R CA 1.310 57.347 56.100 -0.104 0.000 0.967 88 R CB -0.810 29.467 30.300 -0.039 0.000 0.861 88 R HN 0.409 nan 8.270 nan 0.000 0.442 89 C N -0.220 119.008 119.300 -0.120 0.000 2.466 89 C HA 0.056 4.516 4.460 -0.000 0.000 0.278 89 C C 2.929 177.846 174.990 -0.121 0.000 1.288 89 C CA 0.533 59.518 59.018 -0.054 0.000 1.722 89 C CB -0.773 27.017 27.740 0.083 0.000 2.017 89 C HN 0.570 nan 8.230 nan 0.000 0.488 90 A N 0.644 123.264 122.820 -0.332 0.000 1.902 90 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 90 A C 1.975 179.458 177.584 -0.167 0.000 1.181 90 A CA 1.756 53.594 52.037 -0.330 0.000 0.623 90 A CB -0.614 18.016 19.000 -0.616 0.000 0.818 90 A HN 0.700 nan 8.150 nan 0.000 0.443 91 E N -0.292 119.814 120.200 -0.157 0.000 2.160 91 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 91 E C 1.909 178.506 176.600 -0.006 0.000 0.991 91 E CA 0.917 57.272 56.400 -0.075 0.000 0.810 91 E CB -0.233 29.423 29.700 -0.074 0.000 0.742 91 E HN 0.615 nan 8.360 nan 0.000 0.466 92 L N 0.227 121.456 121.223 0.010 0.000 2.056 92 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 92 L C 2.410 179.350 176.870 0.115 0.000 1.078 92 L CA 0.905 55.787 54.840 0.069 0.000 0.749 92 L CB -0.362 41.736 42.059 0.065 0.000 0.901 92 L HN 0.104 nan 8.230 nan 0.000 0.433 93 V N -0.020 119.964 119.914 0.117 0.000 2.427 93 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 93 V C 2.739 178.980 176.094 0.244 0.000 1.051 93 V CA 1.557 63.978 62.300 0.201 0.000 1.048 93 V CB -0.764 31.173 31.823 0.191 0.000 0.666 93 V HN 0.452 nan 8.190 nan 0.000 0.456 94 A N 0.271 123.169 122.820 0.131 0.000 1.940 94 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 94 A C 2.426 180.107 177.584 0.161 0.000 1.176 94 A CA 2.028 54.138 52.037 0.122 0.000 0.631 94 A CB -0.763 18.247 19.000 0.017 0.000 0.814 94 A HN 0.577 nan 8.150 nan 0.000 0.446 95 A N -1.189 121.705 122.820 0.122 0.000 1.978 95 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 95 A C 2.259 179.925 177.584 0.136 0.000 1.170 95 A CA 1.714 53.810 52.037 0.097 0.000 0.636 95 A CB -1.162 17.878 19.000 0.067 0.000 0.810 95 A HN 0.606 nan 8.150 nan 0.000 0.448 96 C N -2.490 116.940 119.300 0.216 0.000 2.466 96 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 96 C C 2.458 177.567 174.990 0.197 0.000 1.288 96 C CA 0.851 60.029 59.018 0.268 0.000 1.722 96 C CB -1.515 26.361 27.740 0.226 0.000 2.017 96 C HN 0.724 nan 8.230 nan 0.000 0.488 97 Y N 0.827 121.218 120.300 0.152 0.000 2.242 97 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 97 Y C 2.832 178.785 175.900 0.087 0.000 1.137 97 Y CA 1.882 60.052 58.100 0.117 0.000 1.181 97 Y CB -0.972 37.525 38.460 0.062 0.000 0.989 97 Y HN 0.238 nan 8.280 nan 0.000 0.527 98 T N -1.585 113.088 114.554 0.198 0.000 2.708 98 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 98 T C 1.560 176.274 174.700 0.023 0.000 1.037 98 T CA 2.052 64.208 62.100 0.094 0.000 1.146 98 T CB -0.384 68.523 68.868 0.064 0.000 0.865 98 T HN 0.454 nan 8.240 nan 0.000 0.435 99 H N -1.503 117.489 119.070 -0.130 0.000 2.415 99 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 99 H C 1.307 176.403 175.328 -0.386 0.000 1.048 99 H CA 1.171 56.993 56.048 -0.377 0.000 1.365 99 H CB 0.220 29.537 29.762 -0.741 0.000 1.421 99 H HN 0.334 nan 8.280 nan 0.000 0.533 100 W N -0.996 120.367 121.300 0.106 0.000 2.725 100 W HA 0.369 5.029 4.660 -0.000 0.000 0.336 100 W C 1.118 177.624 176.519 -0.023 0.000 1.012 100 W CA 0.746 58.110 57.345 0.031 0.000 1.566 100 W CB 0.366 29.862 29.460 0.060 0.000 1.068 100 W HN 0.439 nan 8.180 nan 0.000 0.546 101 G N 2.356 111.257 108.800 0.169 0.000 2.162 101 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 101 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 101 G C 0.271 175.163 174.900 -0.013 0.000 0.976 101 G CA 0.748 45.926 45.100 0.129 0.000 0.655 101 G HN 0.351 nan 8.290 nan 0.000 0.533 102 R N -2.267 118.069 120.500 -0.274 0.000 2.716 102 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 102 R C -1.563 174.354 176.300 -0.638 0.000 1.028 102 R CA -0.460 55.301 56.100 -0.565 0.000 0.883 102 R CB 1.022 31.227 30.300 -0.159 0.000 1.250 102 R HN 0.636 nan 8.270 nan 0.000 0.465 103 C N 2.084 121.043 119.300 -0.569 0.000 2.781 103 C HA 0.390 4.850 4.460 -0.000 0.000 0.348 103 C C -0.004 175.044 174.990 0.096 0.000 1.051 103 C CA -0.406 58.513 59.018 -0.165 0.000 1.347 103 C CB 0.683 28.363 27.740 -0.100 0.000 1.846 103 C HN 0.960 nan 8.230 nan 0.000 0.473 104 D N 2.124 122.661 120.400 0.229 0.000 2.324 104 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 104 D C 0.310 176.951 176.300 0.568 0.000 0.984 104 D CA 0.947 55.161 54.000 0.358 0.000 0.885 104 D CB 0.804 41.684 40.800 0.133 0.000 0.996 104 D HN 0.375 nan 8.370 nan 0.000 0.505 105 V N 1.851 122.023 119.914 0.429 0.000 2.656 105 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 105 V C -0.926 175.279 176.094 0.185 0.000 1.051 105 V CA -0.888 61.551 62.300 0.230 0.000 0.893 105 V CB 2.728 34.531 31.823 -0.033 0.000 0.999 105 V HN -0.029 nan 8.190 nan 0.000 0.426 106 L N 6.325 127.527 121.223 -0.036 0.000 2.356 106 L HA 0.768 5.108 4.340 -0.000 0.000 0.277 106 L C -0.828 175.979 176.870 -0.105 0.000 0.996 106 L CA -0.136 54.655 54.840 -0.081 0.000 0.822 106 L CB 1.924 43.810 42.059 -0.287 0.000 1.256 106 L HN 0.411 nan 8.230 nan 0.000 0.413 107 V N 5.275 125.159 119.914 -0.051 0.000 2.325 107 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 107 V C -0.197 175.877 176.094 -0.034 0.000 1.016 107 V CA -0.726 61.544 62.300 -0.051 0.000 0.818 107 V CB 1.101 32.900 31.823 -0.041 0.000 1.019 107 V HN 0.719 nan 8.190 nan 0.000 0.434 108 N N 3.866 122.539 118.700 -0.046 0.000 2.466 108 N HA 0.070 4.810 4.740 -0.000 0.000 0.263 108 N C 0.748 176.246 175.510 -0.020 0.000 1.178 108 N CA 0.191 53.219 53.050 -0.036 0.000 0.983 108 N CB 0.796 39.259 38.487 -0.040 0.000 1.331 108 N HN 0.758 nan 8.380 nan 0.000 0.500 109 N N 1.322 120.021 118.700 -0.003 0.000 2.463 109 N HA 0.059 4.799 4.740 -0.000 0.000 0.183 109 N C 0.166 175.701 175.510 0.041 0.000 1.064 109 N CA -0.207 52.854 53.050 0.018 0.000 0.879 109 N CB 0.306 38.812 38.487 0.030 0.000 1.148 109 N HN 0.400 nan 8.380 nan 0.000 0.451 110 A N 0.331 123.181 122.820 0.049 0.000 2.565 110 A HA 0.388 4.708 4.320 -0.000 0.000 0.237 110 A C 0.030 177.661 177.584 0.078 0.000 1.053 110 A CA 0.518 52.608 52.037 0.088 0.000 0.755 110 A CB -0.155 18.895 19.000 0.083 0.000 0.980 110 A HN 0.299 nan 8.150 nan 0.000 0.506 111 S N 1.490 117.259 115.700 0.115 0.000 2.590 111 S HA 0.494 4.964 4.470 -0.000 0.000 0.286 111 S C -0.468 174.239 174.600 0.178 0.000 1.147 111 S CA -0.077 58.201 58.200 0.131 0.000 0.963 111 S CB 0.503 63.782 63.200 0.131 0.000 1.124 111 S HN 1.621 nan 8.310 nan 0.000 0.458 112 S N 3.634 119.439 115.700 0.174 0.000 2.565 112 S HA 0.758 5.228 4.470 -0.000 0.000 0.274 112 S C -0.717 173.978 174.600 0.160 0.000 1.309 112 S CA -0.557 57.754 58.200 0.186 0.000 1.043 112 S CB 0.811 64.120 63.200 0.181 0.000 0.939 112 S HN 0.925 nan 8.310 nan 0.000 0.504 113 F N 3.747 123.655 119.950 -0.070 0.000 3.034 113 F HA 0.541 5.068 4.527 -0.000 0.000 0.371 113 F C -1.642 174.157 175.800 -0.002 0.000 1.233 113 F CA -0.916 56.963 58.000 -0.201 0.000 1.134 113 F CB 0.594 39.435 39.000 -0.265 0.000 1.495 113 F HN 0.757 nan 8.300 nan 0.000 0.563 114 Y N 3.090 123.224 120.300 -0.276 0.000 2.638 114 Y HA 0.847 5.397 4.550 -0.000 0.000 0.335 114 Y C -3.217 172.344 175.900 -0.564 0.000 1.155 114 Y CA -3.490 54.399 58.100 -0.353 0.000 1.046 114 Y CB 0.390 38.744 38.460 -0.177 0.000 1.303 114 Y HN 0.193 nan 8.280 nan 0.000 0.460 115 P HA 0.248 nan 4.420 nan 0.000 0.271 115 P C -0.501 176.629 177.300 -0.285 0.000 1.218 115 P CA -0.190 62.400 63.100 -0.850 0.000 0.780 115 P CB 0.817 32.086 31.700 -0.719 0.000 0.901 116 T N -0.631 113.778 114.554 -0.241 0.000 3.209 116 T HA 0.444 4.794 4.350 -0.000 0.000 0.366 116 T C -2.805 171.850 174.700 -0.074 0.000 1.293 116 T CA -2.266 59.789 62.100 -0.075 0.000 1.417 116 T CB 0.005 68.869 68.868 -0.006 0.000 1.013 116 T HN 0.073 nan 8.240 nan 0.000 0.572 117 P HA 0.321 nan 4.420 nan 0.000 0.271 117 P C 0.704 177.992 177.300 -0.020 0.000 1.218 117 P CA -0.667 62.401 63.100 -0.055 0.000 0.780 117 P CB 1.038 32.703 31.700 -0.057 0.000 0.901 118 L N 0.701 121.920 121.223 -0.007 0.000 2.307 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 118 L C 0.890 177.761 176.870 0.001 0.000 1.099 118 L CA 0.729 55.571 54.840 0.003 0.000 0.816 118 L CB -0.169 41.897 42.059 0.011 0.000 0.952 118 L HN 0.294 nan 8.230 nan 0.000 0.455 119 L N -1.316 119.905 121.223 -0.003 0.000 2.304 119 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 119 L C 0.051 176.917 176.870 -0.007 0.000 1.010 119 L CA -0.909 53.930 54.840 -0.003 0.000 0.813 119 L CB 1.475 43.534 42.059 0.000 0.000 1.315 119 L HN 0.050 nan 8.230 nan 0.000 0.445 134 E N 0.829 121.037 120.200 0.012 0.000 2.118 134 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 134 E C 1.596 178.210 176.600 0.023 0.000 0.992 134 E CA 1.553 57.963 56.400 0.017 0.000 0.804 134 E CB -0.138 29.569 29.700 0.012 0.000 0.741 134 E HN 0.430 nan 8.360 nan 0.000 0.458 135 A N 0.837 123.666 122.820 0.016 0.000 2.015 135 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 135 A C 2.088 179.700 177.584 0.047 0.000 1.163 135 A CA 1.218 53.267 52.037 0.020 0.000 0.646 135 A CB -0.320 18.675 19.000 -0.007 0.000 0.806 135 A HN 0.179 nan 8.150 nan 0.000 0.448 136 M N -0.129 119.496 119.600 0.041 0.000 2.200 136 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 136 M C 1.581 177.919 176.300 0.064 0.000 1.066 136 M CA 1.592 56.923 55.300 0.052 0.000 1.127 136 M CB -0.204 32.417 32.600 0.035 0.000 1.379 136 M HN 0.404 nan 8.290 nan 0.000 0.420 137 E N -0.975 119.257 120.200 0.053 0.000 2.122 137 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 137 E C 2.051 178.696 176.600 0.075 0.000 0.977 137 E CA 1.773 58.205 56.400 0.054 0.000 0.820 137 E CB -1.274 28.450 29.700 0.039 0.000 0.770 137 E HN 0.686 nan 8.360 nan 0.000 0.462 138 T N -0.740 113.861 114.554 0.078 0.000 2.942 138 T HA 0.186 4.536 4.350 -0.000 0.000 0.265 138 T C 2.115 176.906 174.700 0.151 0.000 1.062 138 T CA 0.968 63.127 62.100 0.099 0.000 1.139 138 T CB -0.073 68.841 68.868 0.077 0.000 0.883 138 T HN 0.132 nan 8.240 nan 0.000 0.468 139 A N 1.691 124.614 122.820 0.171 0.000 1.898 139 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 139 A C 2.608 180.324 177.584 0.221 0.000 1.181 139 A CA 1.964 54.168 52.037 0.277 0.000 0.620 139 A CB -1.476 17.701 19.000 0.295 0.000 0.819 139 A HN 0.501 nan 8.150 nan 0.000 0.442 140 T N 0.300 114.962 114.554 0.179 0.000 2.652 140 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 140 T C 2.204 177.042 174.700 0.230 0.000 1.039 140 T CA 1.880 64.104 62.100 0.207 0.000 1.153 140 T CB -0.450 68.498 68.868 0.134 0.000 0.863 140 T HN 0.582 nan 8.240 nan 0.000 0.428 141 A N 1.010 123.929 122.820 0.164 0.000 1.969 141 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 141 A C 2.072 179.755 177.584 0.166 0.000 1.169 141 A CA 1.907 54.036 52.037 0.153 0.000 0.635 141 A CB -0.596 18.471 19.000 0.112 0.000 0.810 141 A HN 0.513 nan 8.150 nan 0.000 0.445 142 D N -0.119 120.385 120.400 0.174 0.000 2.091 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 142 D C 1.842 178.225 176.300 0.137 0.000 0.980 142 D CA 1.182 55.286 54.000 0.174 0.000 0.831 142 D CB -0.212 40.739 40.800 0.252 0.000 0.987 142 D HN 0.363 nan 8.370 nan 0.000 0.460 143 L N -0.812 120.472 121.223 0.101 0.000 2.056 143 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 143 L C 2.272 179.122 176.870 -0.034 0.000 1.078 143 L CA 0.660 55.492 54.840 -0.012 0.000 0.749 143 L CB -0.352 41.643 42.059 -0.107 0.000 0.901 143 L HN 0.050 nan 8.230 nan 0.000 0.433 144 F N 0.037 119.996 119.950 0.015 0.000 2.259 144 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 144 F C 2.305 178.105 175.800 -0.001 0.000 1.088 144 F CA 1.222 59.219 58.000 -0.005 0.000 1.358 144 F CB -0.657 38.337 39.000 -0.010 0.000 1.040 144 F HN -0.025 nan 8.300 nan 0.000 0.505 145 G N -0.649 108.276 108.800 0.207 0.000 2.434 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.214 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.214 145 G C 1.829 176.786 174.900 0.094 0.000 1.202 145 G CA 1.069 46.258 45.100 0.147 0.000 0.788 145 G HN 0.413 nan 8.290 nan 0.000 0.539 146 S N 1.093 116.836 115.700 0.072 0.000 2.359 146 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 146 S C 1.995 176.608 174.600 0.021 0.000 1.035 146 S CA 1.595 59.822 58.200 0.046 0.000 1.018 146 S CB -0.484 62.755 63.200 0.065 0.000 0.876 146 S HN 0.370 nan 8.310 nan 0.000 0.448 147 N N 1.329 120.025 118.700 -0.008 0.000 2.446 147 N HA 0.283 5.022 4.740 -0.000 0.000 0.179 147 N C 1.279 176.743 175.510 -0.076 0.000 1.054 147 N CA 1.037 54.048 53.050 -0.065 0.000 0.905 147 N CB 0.301 38.695 38.487 -0.155 0.000 0.973 147 N HN 0.673 nan 8.380 nan 0.000 0.448 148 A N -0.101 122.705 122.820 -0.023 0.000 1.690 148 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 148 A C 1.645 179.246 177.584 0.028 0.000 1.785 148 A CA -0.186 51.855 52.037 0.007 0.000 1.230 148 A CB 0.056 19.079 19.000 0.038 0.000 1.175 148 A HN -0.043 nan 8.150 nan 0.000 0.468 149 I N 1.244 121.841 120.570 0.045 0.000 2.252 149 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 149 I C 2.903 178.995 176.117 -0.042 0.000 1.102 149 I CA 1.757 63.019 61.300 -0.063 0.000 1.385 149 I CB -1.556 36.427 38.000 -0.028 0.000 1.064 149 I HN 0.369 nan 8.210 nan 0.000 0.414 150 A N 1.946 124.821 122.820 0.093 0.000 1.865 150 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 150 A C 0.220 177.871 177.584 0.112 0.000 1.191 150 A CA 1.791 53.924 52.037 0.161 0.000 0.623 150 A CB -2.072 16.989 19.000 0.101 0.000 0.826 150 A HN 0.269 nan 8.150 nan 0.000 0.444 151 P HA -0.210 nan 4.420 nan 0.000 0.216 151 P C 1.473 178.806 177.300 0.054 0.000 1.150 151 P CA 1.491 64.611 63.100 0.034 0.000 0.843 151 P CB -0.207 31.499 31.700 0.011 0.000 0.787 152 Y N -0.528 119.720 120.300 -0.086 0.000 2.114 152 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 152 Y C 2.028 177.929 175.900 0.001 0.000 1.143 152 Y CA 1.588 59.615 58.100 -0.122 0.000 1.135 152 Y CB -1.160 37.126 38.460 -0.290 0.000 0.980 152 Y HN -0.194 nan 8.280 nan 0.000 0.499 153 F N 0.074 120.003 119.950 -0.035 0.000 2.171 153 F HA -0.194 4.333 4.527 0.000 0.000 0.300 153 F C 2.304 178.115 175.800 0.018 0.000 1.090 153 F CA 1.227 59.218 58.000 -0.016 0.000 1.293 153 F CB -1.197 37.954 39.000 0.251 0.000 1.013 153 F HN 0.100 nan 8.300 nan 0.000 0.486 154 L N -0.568 120.778 121.223 0.206 0.000 2.046 154 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 154 L C 2.440 179.389 176.870 0.131 0.000 1.077 154 L CA 1.215 56.141 54.840 0.143 0.000 0.747 154 L CB -0.616 41.495 42.059 0.087 0.000 0.896 154 L HN 0.087 nan 8.230 nan 0.000 0.432 155 I N -0.521 120.076 120.570 0.044 0.000 2.179 155 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 155 I C 2.699 178.877 176.117 0.101 0.000 1.088 155 I CA 1.288 62.603 61.300 0.024 0.000 1.357 155 I CB -0.354 37.619 38.000 -0.045 0.000 1.051 155 I HN 0.260 nan 8.210 nan 0.000 0.409 156 K N 1.124 121.531 120.400 0.012 0.000 2.032 156 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 156 K C 2.226 179.029 176.600 0.338 0.000 1.048 156 K CA 1.765 58.126 56.287 0.124 0.000 0.927 156 K CB -0.148 32.332 32.500 -0.033 0.000 0.712 156 K HN 0.306 nan 8.250 nan 0.000 0.441 157 A N 0.711 123.673 122.820 0.235 0.000 1.908 157 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 157 A C 1.994 179.707 177.584 0.214 0.000 1.181 157 A CA 1.450 53.588 52.037 0.167 0.000 0.627 157 A CB -0.801 18.251 19.000 0.086 0.000 0.818 157 A HN 0.484 nan 8.150 nan 0.000 0.445 158 F N 0.961 120.970 119.950 0.099 0.000 2.134 158 F HA -0.089 4.438 4.527 0.000 0.000 0.299 158 F C 2.492 178.321 175.800 0.048 0.000 1.097 158 F CA 1.305 59.365 58.000 0.099 0.000 1.264 158 F CB -0.387 38.664 39.000 0.084 0.000 1.001 158 F HN 0.242 nan 8.300 nan 0.000 0.479 159 A N -0.770 122.252 122.820 0.336 0.000 1.930 159 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 159 A C 1.854 179.428 177.584 -0.016 0.000 1.175 159 A CA 1.862 53.980 52.037 0.135 0.000 0.627 159 A CB -1.215 17.841 19.000 0.093 0.000 0.815 159 A HN 0.581 nan 8.150 nan 0.000 0.443 160 H N -0.629 118.427 119.070 -0.024 0.000 2.353 160 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 160 H C 2.332 177.582 175.328 -0.131 0.000 1.090 160 H CA 1.654 57.668 56.048 -0.057 0.000 1.327 160 H CB 0.029 29.775 29.762 -0.026 0.000 1.383 160 H HN 0.212 nan 8.280 nan 0.000 0.508 161 R N 0.249 120.705 120.500 -0.073 0.000 2.081 161 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 161 R C 2.366 178.533 176.300 -0.222 0.000 1.131 161 R CA 0.814 56.740 56.100 -0.290 0.000 0.960 161 R CB -0.899 29.073 30.300 -0.547 0.000 0.856 161 R HN 0.253 nan 8.270 nan 0.000 0.436 162 V N 1.098 120.869 119.914 -0.239 0.000 2.307 162 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 162 V C 2.521 178.519 176.094 -0.159 0.000 1.045 162 V CA 1.855 63.986 62.300 -0.282 0.000 1.024 162 V CB -0.945 30.534 31.823 -0.575 0.000 0.651 162 V HN 0.309 nan 8.190 nan 0.000 0.449 163 A N 0.557 123.290 122.820 -0.144 0.000 1.933 163 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 163 A C 2.339 179.876 177.584 -0.078 0.000 1.175 163 A CA 1.938 53.911 52.037 -0.106 0.000 0.628 163 A CB -1.077 17.842 19.000 -0.135 0.000 0.814 163 A HN 0.557 nan 8.150 nan 0.000 0.444 164 G N -1.278 107.473 108.800 -0.083 0.000 2.511 164 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 164 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 164 G C 0.693 175.551 174.900 -0.069 0.000 1.133 164 G CA 0.931 45.987 45.100 -0.073 0.000 0.792 164 G HN 0.408 nan 8.290 nan 0.000 0.539 165 T N 3.023 117.545 114.554 -0.053 0.000 2.814 165 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 165 T C -2.403 172.283 174.700 -0.023 0.000 0.956 165 T CA -0.832 61.258 62.100 -0.016 0.000 1.123 165 T CB 1.641 70.555 68.868 0.078 0.000 0.902 165 T HN -0.069 nan 8.240 nan 0.000 0.528 166 P HA 0.123 nan 4.420 nan 0.000 0.264 166 P C 0.655 177.984 177.300 0.049 0.000 1.193 166 P CA -0.113 62.937 63.100 -0.084 0.000 0.763 166 P CB 0.383 31.911 31.700 -0.287 0.000 0.810 167 A N 4.976 127.835 122.820 0.067 0.000 1.915 167 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 167 A C 1.892 179.568 177.584 0.154 0.000 1.198 167 A CA 2.018 54.116 52.037 0.102 0.000 0.647 167 A CB -1.079 17.964 19.000 0.072 0.000 0.825 167 A HN 0.548 nan 8.150 nan 0.000 0.456 168 K N -1.686 118.840 120.400 0.210 0.000 2.209 168 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 168 K C 1.593 178.302 176.600 0.181 0.000 1.048 168 K CA 1.584 57.988 56.287 0.195 0.000 0.940 168 K CB -0.219 32.396 32.500 0.191 0.000 0.729 168 K HN 0.729 nan 8.250 nan 0.000 0.451 169 H N -0.413 118.685 119.070 0.046 0.000 2.563 169 H HA 0.140 4.696 4.556 -0.000 0.000 0.264 169 H C 0.079 175.453 175.328 0.076 0.000 0.957 169 H CA 0.002 56.082 56.048 0.053 0.000 1.173 169 H CB 0.105 29.901 29.762 0.057 0.000 1.420 169 H HN -0.050 nan 8.280 nan 0.000 0.551 170 R N 0.661 121.294 120.500 0.222 0.000 2.734 170 R HA 0.243 4.583 4.340 -0.000 0.000 0.266 170 R C 0.939 177.304 176.300 0.108 0.000 1.044 170 R CA 0.226 56.474 56.100 0.246 0.000 1.128 170 R CB 0.440 30.921 30.300 0.301 0.000 1.010 170 R HN 0.306 nan 8.270 nan 0.000 0.461 171 G N -0.427 108.356 108.800 -0.028 0.000 2.634 171 G HA2 0.068 4.028 3.960 -0.000 0.000 0.255 171 G HA3 0.068 4.028 3.960 -0.000 0.000 0.255 171 G C 0.683 175.377 174.900 -0.342 0.000 1.205 171 G CA -0.261 44.642 45.100 -0.329 0.000 0.884 171 G HN 0.691 nan 8.290 nan 0.000 0.549 172 T N -2.814 111.574 114.554 -0.276 0.000 3.054 172 T HA 0.190 4.540 4.350 -0.000 0.000 0.255 172 T C 0.600 175.213 174.700 -0.144 0.000 1.035 172 T CA -0.202 61.807 62.100 -0.151 0.000 0.941 172 T CB 0.156 68.971 68.868 -0.088 0.000 1.026 172 T HN 0.364 nan 8.240 nan 0.000 0.533 173 N N 0.710 119.259 118.700 -0.252 0.000 2.716 173 N HA 0.236 4.976 4.740 -0.000 0.000 0.245 173 N C -1.963 173.503 175.510 -0.073 0.000 1.495 173 N CA -0.603 52.380 53.050 -0.112 0.000 0.759 173 N CB 0.110 38.558 38.487 -0.065 0.000 1.261 173 N HN 0.214 nan 8.380 nan 0.000 0.515 174 Y N 0.515 120.891 120.300 0.127 0.000 2.393 174 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 174 Y C 0.861 176.847 175.900 0.144 0.000 1.029 174 Y CA -0.165 58.063 58.100 0.214 0.000 1.239 174 Y CB 1.189 39.811 38.460 0.270 0.000 1.170 174 Y HN 0.221 nan 8.280 nan 0.000 0.515 175 S N 4.907 120.773 115.700 0.275 0.000 2.575 175 S HA 0.706 5.176 4.470 -0.000 0.000 0.278 175 S C -1.247 173.312 174.600 -0.069 0.000 1.139 175 S CA -0.643 57.601 58.200 0.073 0.000 0.954 175 S CB 0.356 63.578 63.200 0.036 0.000 1.054 175 S HN 0.539 nan 8.310 nan 0.000 0.483 176 I N 5.219 125.695 120.570 -0.157 0.000 2.389 176 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 176 I C -0.776 175.259 176.117 -0.137 0.000 0.999 176 I CA -0.813 60.341 61.300 -0.244 0.000 1.129 176 I CB 1.623 39.411 38.000 -0.353 0.000 1.288 176 I HN 0.490 nan 8.210 nan 0.000 0.444 177 I N 5.590 126.091 120.570 -0.115 0.000 2.378 177 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 177 I C -0.426 175.651 176.117 -0.067 0.000 0.992 177 I CA -0.620 60.636 61.300 -0.074 0.000 1.154 177 I CB 1.468 39.434 38.000 -0.058 0.000 1.315 177 I HN 0.506 nan 8.210 nan 0.000 0.448 178 N N 6.848 125.515 118.700 -0.055 0.000 2.419 178 N HA 0.364 5.104 4.740 -0.000 0.000 0.277 178 N C -0.392 175.095 175.510 -0.038 0.000 1.006 178 N CA -0.637 52.384 53.050 -0.048 0.000 0.923 178 N CB 1.759 40.217 38.487 -0.048 0.000 1.140 178 N HN 0.343 nan 8.380 nan 0.000 0.488 179 M N 2.759 122.340 119.600 -0.033 0.000 2.193 179 M HA 0.150 4.630 4.480 -0.000 0.000 0.342 179 M C 0.666 176.944 176.300 -0.038 0.000 1.413 179 M CA -0.436 54.848 55.300 -0.026 0.000 1.191 179 M CB -0.222 32.369 32.600 -0.014 0.000 1.633 179 M HN 0.329 nan 8.290 nan 0.000 0.458 180 V N 0.099 119.989 119.914 -0.041 0.000 4.862 180 V HA 0.712 4.832 4.120 -0.000 0.000 0.277 180 V C -0.307 175.759 176.094 -0.047 0.000 1.408 180 V CA -0.604 61.660 62.300 -0.060 0.000 0.789 180 V CB 1.534 33.320 31.823 -0.061 0.000 1.327 180 V HN 0.678 nan 8.190 nan 0.000 0.433 181 D N -1.383 118.986 120.400 -0.051 0.000 2.890 181 D HA 0.611 5.251 4.640 -0.000 0.000 0.233 181 D C 0.455 176.743 176.300 -0.019 0.000 1.306 181 D CA 0.130 54.116 54.000 -0.022 0.000 0.929 181 D CB 2.129 42.927 40.800 -0.004 0.000 1.512 181 D HN 0.822 nan 8.370 nan 0.000 0.568 182 A N 3.769 126.587 122.820 -0.005 0.000 2.067 182 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 182 A C 1.594 179.165 177.584 -0.022 0.000 1.158 182 A CA 0.989 53.023 52.037 -0.006 0.000 0.661 182 A CB -0.112 18.897 19.000 0.015 0.000 0.801 182 A HN 0.557 nan 8.150 nan 0.000 0.452 183 M N 0.244 119.834 119.600 -0.018 0.000 2.428 183 M HA 0.025 4.505 4.480 -0.000 0.000 0.239 183 M C 1.728 178.008 176.300 -0.034 0.000 1.121 183 M CA 1.271 56.538 55.300 -0.054 0.000 1.019 183 M CB -1.260 31.308 32.600 -0.053 0.000 1.485 183 M HN 0.581 nan 8.290 nan 0.000 0.484 184 T N -2.291 112.252 114.554 -0.018 0.000 3.007 184 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 184 T C 1.498 176.184 174.700 -0.023 0.000 1.107 184 T CA 1.184 63.276 62.100 -0.012 0.000 1.118 184 T CB -0.343 68.496 68.868 -0.047 0.000 0.889 184 T HN 0.181 nan 8.240 nan 0.000 0.506 185 N N 1.531 120.210 118.700 -0.035 0.000 2.494 185 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 185 N C 0.354 175.842 175.510 -0.037 0.000 1.076 185 N CA 0.507 53.536 53.050 -0.035 0.000 0.908 185 N CB 0.009 38.473 38.487 -0.039 0.000 0.967 185 N HN 0.614 nan 8.380 nan 0.000 0.449 186 Q N 0.040 119.811 119.800 -0.047 0.000 3.122 186 Q HA 0.322 4.662 4.340 -0.000 0.000 0.282 186 Q C -2.559 173.422 176.000 -0.032 0.000 0.947 186 Q CA -1.608 54.162 55.803 -0.056 0.000 0.812 186 Q CB 1.615 30.287 28.738 -0.110 0.000 1.333 186 Q HN 0.090 nan 8.270 nan 0.000 0.430 187 P HA -0.088 nan 4.420 nan 0.000 0.267 187 P C -0.769 176.564 177.300 0.054 0.000 1.200 187 P CA -0.416 62.710 63.100 0.043 0.000 0.772 187 P CB 0.570 32.304 31.700 0.057 0.000 0.855 188 L N 3.966 125.238 121.223 0.082 0.000 2.360 188 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 188 L C -0.205 176.775 176.870 0.185 0.000 1.121 188 L CA -0.480 54.402 54.840 0.070 0.000 0.845 188 L CB -0.211 41.794 42.059 -0.091 0.000 1.143 188 L HN 0.238 nan 8.230 nan 0.000 0.452 189 L N 6.273 127.589 121.223 0.156 0.000 2.584 189 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 189 L C 1.190 178.189 176.870 0.215 0.000 1.195 189 L CA 1.605 56.536 54.840 0.151 0.000 0.920 189 L CB 0.256 42.371 42.059 0.094 0.000 1.173 189 L HN 0.907 nan 8.230 nan 0.000 0.489 190 G N 3.139 112.017 108.800 0.130 0.000 2.175 190 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 190 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 190 G C 0.187 175.014 174.900 -0.122 0.000 0.982 190 G CA 0.321 45.417 45.100 -0.007 0.000 0.641 190 G HN 0.598 nan 8.290 nan 0.000 0.527 191 Y N 1.673 121.973 120.300 -0.001 0.000 2.801 191 Y HA 0.372 4.922 4.550 -0.000 0.000 0.318 191 Y C 2.263 178.208 175.900 0.074 0.000 1.073 191 Y CA 0.514 58.619 58.100 0.008 0.000 1.360 191 Y CB 0.075 38.542 38.460 0.011 0.000 1.220 191 Y HN 0.174 nan 8.280 nan 0.000 0.536 192 T N 0.300 114.931 114.554 0.127 0.000 2.665 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 192 T C 2.012 176.759 174.700 0.079 0.000 1.035 192 T CA 1.565 63.724 62.100 0.099 0.000 1.151 192 T CB -0.020 68.888 68.868 0.067 0.000 0.862 192 T HN 0.303 nan 8.240 nan 0.000 0.438 193 I N 0.167 120.777 120.570 0.067 0.000 2.315 193 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 193 I C 2.175 178.214 176.117 -0.129 0.000 1.117 193 I CA 1.259 62.574 61.300 0.024 0.000 1.404 193 I CB -1.053 36.999 38.000 0.087 0.000 1.071 193 I HN 0.330 nan 8.210 nan 0.000 0.419 194 Y N 2.066 122.295 120.300 -0.118 0.000 2.163 194 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 194 Y C 2.695 178.540 175.900 -0.092 0.000 1.136 194 Y CA 2.235 60.276 58.100 -0.099 0.000 1.147 194 Y CB -0.596 37.919 38.460 0.092 0.000 0.987 194 Y HN 0.023 nan 8.280 nan 0.000 0.509 195 T N 1.217 115.740 114.554 -0.051 0.000 2.746 195 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 195 T C 1.911 176.488 174.700 -0.205 0.000 1.039 195 T CA 2.015 64.036 62.100 -0.132 0.000 1.142 195 T CB -0.311 68.596 68.868 0.064 0.000 0.866 195 T HN 0.385 nan 8.240 nan 0.000 0.444 196 M N 0.685 120.187 119.600 -0.163 0.000 2.117 196 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 196 M C 2.757 178.860 176.300 -0.329 0.000 1.065 196 M CA 1.531 56.752 55.300 -0.132 0.000 1.114 196 M CB -0.389 32.236 32.600 0.042 0.000 1.361 196 M HN 0.305 nan 8.290 nan 0.000 0.408 197 A N 0.124 122.524 122.820 -0.699 0.000 1.902 197 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 197 A C 2.114 179.428 177.584 -0.449 0.000 1.181 197 A CA 1.442 52.984 52.037 -0.826 0.000 0.623 197 A CB -0.379 18.083 19.000 -0.896 0.000 0.818 197 A HN 0.238 nan 8.150 nan 0.000 0.443 198 K N -0.342 119.769 120.400 -0.482 0.000 2.097 198 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 198 K C 2.066 178.536 176.600 -0.216 0.000 1.050 198 K CA 1.210 57.276 56.287 -0.368 0.000 0.938 198 K CB -1.113 31.106 32.500 -0.468 0.000 0.718 198 K HN 0.469 nan 8.250 nan 0.000 0.442 199 G N 0.954 109.643 108.800 -0.185 0.000 2.422 199 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 199 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 199 G C 1.677 176.534 174.900 -0.073 0.000 1.146 199 G CA 1.099 46.138 45.100 -0.103 0.000 0.769 199 G HN 0.373 nan 8.290 nan 0.000 0.547 200 A N 0.367 123.145 122.820 -0.071 0.000 1.898 200 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 200 A C 2.320 179.876 177.584 -0.047 0.000 1.181 200 A CA 1.525 53.547 52.037 -0.024 0.000 0.620 200 A CB -0.431 18.602 19.000 0.055 0.000 0.819 200 A HN 0.377 nan 8.150 nan 0.000 0.442 201 L N 0.206 121.382 121.223 -0.078 0.000 2.046 201 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 201 L C 2.174 179.011 176.870 -0.055 0.000 1.077 201 L CA 2.336 57.136 54.840 -0.067 0.000 0.747 201 L CB -0.715 41.287 42.059 -0.095 0.000 0.896 201 L HN 0.529 nan 8.230 nan 0.000 0.432 202 E N -0.962 119.200 120.200 -0.064 0.000 2.077 202 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 202 E C 2.071 178.648 176.600 -0.037 0.000 0.989 202 E CA 0.996 57.366 56.400 -0.050 0.000 0.800 202 E CB -0.499 29.170 29.700 -0.052 0.000 0.746 202 E HN 0.667 nan 8.360 nan 0.000 0.452 203 G N 1.321 110.099 108.800 -0.036 0.000 2.418 203 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 203 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 203 G C 1.538 176.426 174.900 -0.021 0.000 1.158 203 G CA 0.663 45.746 45.100 -0.029 0.000 0.771 203 G HN 0.176 nan 8.290 nan 0.000 0.545 204 L N 1.100 122.313 121.223 -0.017 0.000 2.046 204 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 204 L C 2.814 179.685 176.870 0.002 0.000 1.077 204 L CA 2.605 57.450 54.840 0.008 0.000 0.747 204 L CB -1.083 40.991 42.059 0.025 0.000 0.896 204 L HN 0.177 nan 8.230 nan 0.000 0.432 205 T N -0.197 114.348 114.554 -0.016 0.000 2.720 205 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 205 T C 2.001 176.689 174.700 -0.020 0.000 1.037 205 T CA 1.881 63.967 62.100 -0.024 0.000 1.144 205 T CB -0.195 68.655 68.868 -0.030 0.000 0.864 205 T HN 0.402 nan 8.240 nan 0.000 0.444 206 R N 0.446 120.935 120.500 -0.018 0.000 2.075 206 R HA 0.066 4.406 4.340 -0.000 0.000 0.226 206 R C 2.977 179.270 176.300 -0.012 0.000 1.114 206 R CA 1.171 57.260 56.100 -0.018 0.000 0.972 206 R CB -0.491 29.798 30.300 -0.018 0.000 0.869 206 R HN 0.222 nan 8.270 nan 0.000 0.437 207 S N 0.615 116.312 115.700 -0.005 0.000 2.356 207 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 207 S C 2.062 176.669 174.600 0.012 0.000 1.032 207 S CA 1.328 59.530 58.200 0.005 0.000 1.005 207 S CB -0.143 63.065 63.200 0.012 0.000 0.867 207 S HN 0.441 nan 8.310 nan 0.000 0.449 208 A N 1.239 124.069 122.820 0.017 0.000 1.933 208 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 208 A C 2.401 179.982 177.584 -0.006 0.000 1.175 208 A CA 1.860 53.904 52.037 0.012 0.000 0.628 208 A CB -1.266 17.738 19.000 0.007 0.000 0.814 208 A HN 0.694 nan 8.150 nan 0.000 0.444 209 A N -0.515 122.296 122.820 -0.015 0.000 1.908 209 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 209 A C 2.167 179.738 177.584 -0.022 0.000 1.181 209 A CA 1.754 53.777 52.037 -0.024 0.000 0.627 209 A CB -0.593 18.388 19.000 -0.032 0.000 0.818 209 A HN 0.654 nan 8.150 nan 0.000 0.445 210 L N -0.369 120.843 121.223 -0.017 0.000 2.027 210 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 210 L C 2.349 179.213 176.870 -0.010 0.000 1.074 210 L CA 2.561 57.391 54.840 -0.016 0.000 0.745 210 L CB -0.408 41.644 42.059 -0.013 0.000 0.898 210 L HN 0.579 nan 8.230 nan 0.000 0.433 211 E N -0.721 119.477 120.200 -0.004 0.000 2.152 211 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 211 E C 1.918 178.514 176.600 -0.006 0.000 0.983 211 E CA 0.992 57.391 56.400 -0.002 0.000 0.818 211 E CB -0.057 29.647 29.700 0.007 0.000 0.758 211 E HN 0.574 nan 8.360 nan 0.000 0.467 212 L N -0.051 121.170 121.223 -0.003 0.000 2.592 212 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 212 L C 2.249 179.122 176.870 0.006 0.000 1.127 212 L CA 0.188 55.028 54.840 0.000 0.000 0.884 212 L CB -0.008 42.058 42.059 0.012 0.000 1.065 212 L HN 0.141 nan 8.230 nan 0.000 0.457 213 A N 1.514 124.333 122.820 -0.002 0.000 1.908 213 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 213 A C 0.028 177.617 177.584 0.008 0.000 1.181 213 A CA 1.593 53.628 52.037 -0.004 0.000 0.627 213 A CB -1.625 17.362 19.000 -0.021 0.000 0.818 213 A HN 0.282 nan 8.150 nan 0.000 0.445 214 P HA -0.109 nan 4.420 nan 0.000 0.219 214 P C 0.936 178.248 177.300 0.020 0.000 1.146 214 P CA 0.867 63.972 63.100 0.010 0.000 0.808 214 P CB -0.090 31.610 31.700 0.001 0.000 0.779 215 L N -1.226 120.007 121.223 0.017 0.000 2.611 215 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 215 L C 0.499 177.417 176.870 0.080 0.000 1.137 215 L CA 0.188 55.043 54.840 0.025 0.000 0.901 215 L CB -0.677 41.368 42.059 -0.023 0.000 1.098 215 L HN 0.005 nan 8.230 nan 0.000 0.456 216 Q N -0.315 119.534 119.800 0.083 0.000 2.494 216 Q HA -0.209 4.131 4.340 -0.000 0.000 0.266 216 Q C -0.086 176.018 176.000 0.174 0.000 1.053 216 Q CA 0.720 56.594 55.803 0.119 0.000 1.029 216 Q CB -1.932 26.891 28.738 0.142 0.000 1.423 216 Q HN 0.505 nan 8.270 nan 0.000 0.516 217 I N 1.623 122.273 120.570 0.134 0.000 2.304 217 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 217 I C 0.629 176.793 176.117 0.079 0.000 1.018 217 I CA -0.218 61.181 61.300 0.165 0.000 1.260 217 I CB 0.807 38.889 38.000 0.137 0.000 1.390 217 I HN -0.007 nan 8.210 nan 0.000 0.475 218 R N 5.298 125.840 120.500 0.070 0.000 2.349 218 R HA 0.636 4.976 4.340 -0.000 0.000 0.299 218 R C -1.058 175.228 176.300 -0.024 0.000 1.027 218 R CA -0.702 55.403 56.100 0.009 0.000 0.958 218 R CB 1.717 32.019 30.300 0.003 0.000 1.047 218 R HN 0.340 nan 8.270 nan 0.000 0.468 219 V N 3.499 123.390 119.914 -0.039 0.000 2.443 219 V HA 0.361 4.481 4.120 -0.000 0.000 0.293 219 V C -0.391 175.677 176.094 -0.044 0.000 1.021 219 V CA -0.912 61.355 62.300 -0.056 0.000 0.848 219 V CB 1.384 33.172 31.823 -0.058 0.000 0.998 219 V HN 0.785 nan 8.190 nan 0.000 0.424 220 N N 2.129 120.802 118.700 -0.044 0.000 2.629 220 N HA 0.757 5.497 4.740 -0.000 0.000 0.279 220 N C -0.318 175.174 175.510 -0.030 0.000 1.344 220 N CA -0.386 52.647 53.050 -0.029 0.000 0.789 220 N CB 2.845 41.322 38.487 -0.016 0.000 1.508 220 N HN 0.800 nan 8.380 nan 0.000 0.516 221 G N -0.480 108.309 108.800 -0.018 0.000 2.524 221 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 221 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 221 G C -1.329 173.567 174.900 -0.007 0.000 1.279 221 G CA -0.313 44.775 45.100 -0.020 0.000 0.974 221 G HN 0.250 nan 8.290 nan 0.000 0.484 222 V N 0.585 120.494 119.914 -0.009 0.000 2.483 222 V HA 0.742 4.862 4.120 -0.000 0.000 0.297 222 V C 0.436 176.527 176.094 -0.006 0.000 1.027 222 V CA -0.481 61.819 62.300 0.001 0.000 0.855 222 V CB 1.844 33.672 31.823 0.008 0.000 0.995 222 V HN 1.037 nan 8.190 nan 0.000 0.424 223 G N 5.944 114.742 108.800 -0.003 0.000 2.671 223 G HA2 0.665 4.625 3.960 -0.000 0.000 0.318 223 G HA3 0.665 4.625 3.960 -0.000 0.000 0.318 223 G C -2.995 171.907 174.900 0.003 0.000 1.250 223 G CA -1.438 43.658 45.100 -0.007 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.261 nan 4.420 nan 0.000 0.274 224 P C 0.854 178.164 177.300 0.017 0.000 1.237 224 P CA -0.091 63.011 63.100 0.004 0.000 0.793 224 P CB 1.979 33.670 31.700 -0.014 0.000 0.977 225 G N 0.978 109.803 108.800 0.042 0.000 2.728 225 G HA2 0.268 4.228 3.960 -0.000 0.000 0.223 225 G HA3 0.268 4.228 3.960 -0.000 0.000 0.223 225 G C -0.497 174.443 174.900 0.068 0.000 1.379 225 G CA -0.065 45.100 45.100 0.109 0.000 0.870 225 G HN 0.378 nan 8.290 nan 0.000 0.591 226 L N 1.904 123.136 121.223 0.015 0.000 2.377 226 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 226 L C -1.104 175.743 176.870 -0.038 0.000 0.991 226 L CA -0.351 54.463 54.840 -0.043 0.000 0.851 226 L CB 2.246 44.234 42.059 -0.119 0.000 1.218 226 L HN 0.090 nan 8.230 nan 0.000 0.420 227 S N 1.226 116.902 115.700 -0.040 0.000 2.532 227 S HA 0.407 4.877 4.470 -0.000 0.000 0.299 227 S C 0.085 174.669 174.600 -0.026 0.000 1.105 227 S CA -0.728 57.456 58.200 -0.027 0.000 1.018 227 S CB 2.216 65.403 63.200 -0.022 0.000 1.021 227 S HN 0.568 nan 8.310 nan 0.000 0.483 228 V N 0.676 120.581 119.914 -0.015 0.000 5.825 228 V HA -0.210 3.910 4.120 -0.000 0.000 0.234 228 V C -0.169 175.923 176.094 -0.004 0.000 0.670 228 V CA 0.393 62.688 62.300 -0.008 0.000 0.559 228 V CB -2.275 29.545 31.823 -0.004 0.000 0.240 228 V HN 0.756 nan 8.190 nan 0.000 0.545 229 L N 1.635 122.858 121.223 0.000 0.000 2.426 229 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 229 L C 0.674 177.561 176.870 0.028 0.000 1.169 229 L CA -0.138 54.711 54.840 0.015 0.000 0.836 229 L CB 1.287 43.362 42.059 0.027 0.000 1.112 229 L HN 0.450 nan 8.230 nan 0.000 0.465 241 H N 1.190 120.250 119.070 -0.017 0.000 2.431 241 H HA 0.175 4.731 4.556 -0.000 0.000 0.295 241 H C 2.587 177.856 175.328 -0.098 0.000 1.038 241 H CA 1.156 57.189 56.048 -0.025 0.000 1.360 241 H CB 0.190 29.948 29.762 -0.008 0.000 1.433 241 H HN 0.298 nan 8.280 nan 0.000 0.536 242 R N 0.891 121.364 120.500 -0.045 0.000 2.200 242 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 242 R C 2.119 178.348 176.300 -0.119 0.000 1.033 242 R CA 0.938 56.964 56.100 -0.124 0.000 1.000 242 R CB -0.280 29.971 30.300 -0.081 0.000 0.906 242 R HN 0.320 nan 8.270 nan 0.000 0.462 243 S N 0.612 116.262 115.700 -0.084 0.000 2.500 243 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 243 S C 1.467 176.042 174.600 -0.041 0.000 0.989 243 S CA 0.672 58.838 58.200 -0.056 0.000 0.951 243 S CB -0.035 63.135 63.200 -0.050 0.000 0.759 243 S HN 0.005 nan 8.310 nan 0.000 0.523 244 K N 1.180 121.548 120.400 -0.054 0.000 2.426 244 K HA 0.341 4.661 4.320 -0.000 0.000 0.193 244 K C 0.023 176.616 176.600 -0.012 0.000 1.028 244 K CA -0.139 56.150 56.287 0.003 0.000 1.047 244 K CB -0.283 32.273 32.500 0.093 0.000 0.821 244 K HN 0.336 nan 8.250 nan 0.000 0.513 245 V N 3.214 123.043 119.914 -0.141 0.000 2.508 245 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 245 V C -1.491 174.579 176.094 -0.041 0.000 1.041 245 V CA -0.970 61.258 62.300 -0.120 0.000 1.016 245 V CB 1.171 32.879 31.823 -0.191 0.000 0.984 245 V HN 0.042 nan 8.190 nan 0.000 0.478 246 P HA -0.093 nan 4.420 nan 0.000 0.215 246 P C 0.236 177.472 177.300 -0.107 0.000 1.153 246 P CA 0.715 63.793 63.100 -0.036 0.000 0.853 246 P CB 0.209 31.896 31.700 -0.021 0.000 0.788 247 L N -0.501 120.614 121.223 -0.180 0.000 2.255 247 L HA 0.225 4.565 4.340 -0.000 0.000 0.289 247 L C -0.164 176.469 176.870 -0.394 0.000 1.046 247 L CA -0.351 54.234 54.840 -0.425 0.000 0.816 247 L CB -0.687 41.026 42.059 -0.576 0.000 1.197 247 L HN 0.102 nan 8.230 nan 0.000 0.427 248 Y N 1.947 122.235 120.300 -0.020 0.000 4.779 248 Y HA -0.366 4.184 4.550 0.000 0.000 0.284 248 Y C 1.100 176.980 175.900 -0.034 0.000 0.973 248 Y CA 0.650 58.735 58.100 -0.025 0.000 1.792 248 Y CB -2.294 36.150 38.460 -0.026 0.000 1.120 248 Y HN 0.715 nan 8.280 nan 0.000 0.450 249 Q N -0.449 119.385 119.800 0.056 0.000 2.451 249 Q HA -0.215 4.125 4.340 -0.000 0.000 0.305 249 Q C 0.286 176.290 176.000 0.006 0.000 1.345 249 Q CA 1.718 57.526 55.803 0.008 0.000 0.854 249 Q CB -1.109 27.634 28.738 0.007 0.000 1.162 249 Q HN 0.844 nan 8.270 nan 0.000 0.440 250 R N -1.327 119.183 120.500 0.017 0.000 2.733 250 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 250 R C -1.527 174.764 176.300 -0.014 0.000 1.029 250 R CA -0.877 55.223 56.100 0.001 0.000 0.888 250 R CB 1.003 31.318 30.300 0.025 0.000 1.251 250 R HN 0.018 nan 8.270 nan 0.000 0.464 251 D N 1.061 121.444 120.400 -0.029 0.000 2.344 251 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 251 D C -0.150 176.150 176.300 0.001 0.000 1.134 251 D CA -0.355 53.626 54.000 -0.032 0.000 0.930 251 D CB 1.295 42.076 40.800 -0.032 0.000 1.175 251 D HN 0.618 nan 8.370 nan 0.000 0.437 252 S N -0.036 115.667 115.700 0.005 0.000 2.632 252 S HA 0.376 4.846 4.470 -0.000 0.000 0.267 252 S C 0.386 174.986 174.600 0.001 0.000 1.276 252 S CA -0.693 57.519 58.200 0.020 0.000 0.998 252 S CB 0.851 64.068 63.200 0.029 0.000 0.953 252 S HN 0.679 nan 8.310 nan 0.000 0.547 253 S N 0.821 116.519 115.700 -0.002 0.000 2.645 253 S HA 0.597 5.067 4.470 -0.000 0.000 0.266 253 S C 1.292 175.891 174.600 -0.002 0.000 1.258 253 S CA -0.430 57.765 58.200 -0.009 0.000 0.990 253 S CB 0.605 63.794 63.200 -0.018 0.000 0.967 253 S HN 1.320 nan 8.310 nan 0.000 0.556 254 A N 1.268 124.087 122.820 -0.002 0.000 1.930 254 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 254 A C 2.352 179.940 177.584 0.006 0.000 1.175 254 A CA 1.526 53.565 52.037 0.002 0.000 0.627 254 A CB -1.622 17.380 19.000 0.003 0.000 0.815 254 A HN 1.314 nan 8.150 nan 0.000 0.443 255 A N -0.008 122.815 122.820 0.005 0.000 1.902 255 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 255 A C 1.830 179.421 177.584 0.012 0.000 1.181 255 A CA 1.592 53.635 52.037 0.008 0.000 0.623 255 A CB -0.568 18.434 19.000 0.004 0.000 0.818 255 A HN 0.605 nan 8.150 nan 0.000 0.443 256 E N -0.603 119.603 120.200 0.010 0.000 2.267 256 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 256 E C 1.688 178.302 176.600 0.022 0.000 0.998 256 E CA 1.222 57.633 56.400 0.018 0.000 0.830 256 E CB -0.107 29.608 29.700 0.025 0.000 0.751 256 E HN 0.492 nan 8.360 nan 0.000 0.491 257 V N -0.052 119.873 119.914 0.018 0.000 2.627 257 V HA -0.146 3.974 4.120 -0.000 0.000 0.239 257 V C 2.313 178.420 176.094 0.022 0.000 1.077 257 V CA 1.269 63.580 62.300 0.019 0.000 1.103 257 V CB -0.010 31.820 31.823 0.011 0.000 0.802 257 V HN 0.308 nan 8.190 nan 0.000 0.482 258 S N 0.320 116.031 115.700 0.019 0.000 2.383 258 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 258 S C 1.594 176.213 174.600 0.032 0.000 1.030 258 S CA 1.810 60.022 58.200 0.020 0.000 1.002 258 S CB -0.615 62.594 63.200 0.015 0.000 0.829 258 S HN 0.549 nan 8.310 nan 0.000 0.467 259 D N 1.352 121.774 120.400 0.037 0.000 2.182 259 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 259 D C 2.025 178.378 176.300 0.087 0.000 0.986 259 D CA 1.005 55.037 54.000 0.055 0.000 0.847 259 D CB -0.383 40.441 40.800 0.040 0.000 0.942 259 D HN 0.393 nan 8.370 nan 0.000 0.467 260 V N 0.414 120.373 119.914 0.074 0.000 2.379 260 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 260 V C 2.642 178.816 176.094 0.133 0.000 1.044 260 V CA 0.811 63.176 62.300 0.109 0.000 1.036 260 V CB -0.328 31.535 31.823 0.066 0.000 0.664 260 V HN 0.051 nan 8.190 nan 0.000 0.453 261 V N -0.025 119.931 119.914 0.070 0.000 2.343 261 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 261 V C 2.346 178.455 176.094 0.025 0.000 1.051 261 V CA 1.681 64.001 62.300 0.034 0.000 1.036 261 V CB -0.599 31.226 31.823 0.002 0.000 0.654 261 V HN 0.369 nan 8.190 nan 0.000 0.451 262 I N -0.300 120.295 120.570 0.042 0.000 2.142 262 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 262 I C 2.246 178.406 176.117 0.072 0.000 1.078 262 I CA 1.296 62.616 61.300 0.034 0.000 1.343 262 I CB -1.325 36.709 38.000 0.057 0.000 1.046 262 I HN 0.361 nan 8.210 nan 0.000 0.405 263 F N 1.332 121.288 119.950 0.009 0.000 2.095 263 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 263 F C 2.284 178.096 175.800 0.020 0.000 1.104 263 F CA 1.669 59.680 58.000 0.019 0.000 1.232 263 F CB -0.462 38.548 39.000 0.018 0.000 0.987 263 F HN -0.027 nan 8.300 nan 0.000 0.475 264 L N -0.787 120.405 121.223 -0.052 0.000 2.265 264 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 264 L C 2.325 179.091 176.870 -0.173 0.000 1.117 264 L CA 0.756 55.508 54.840 -0.147 0.000 0.782 264 L CB -0.782 41.287 42.059 0.016 0.000 0.914 264 L HN 0.330 nan 8.230 nan 0.000 0.441 265 C N -0.959 118.264 119.300 -0.128 0.000 2.533 265 C HA 0.025 4.485 4.460 -0.000 0.000 0.272 265 C C 1.896 176.847 174.990 -0.065 0.000 1.371 265 C CA -0.091 58.878 59.018 -0.081 0.000 1.758 265 C CB -0.681 27.004 27.740 -0.092 0.000 1.972 265 C HN 0.577 nan 8.230 nan 0.000 0.522 266 S N 1.422 117.035 115.700 -0.145 0.000 2.579 266 S HA 0.093 4.563 4.470 -0.000 0.000 0.275 266 S C 1.211 175.718 174.600 -0.154 0.000 1.345 266 S CA 0.444 58.570 58.200 -0.124 0.000 1.031 266 S CB 0.821 63.931 63.200 -0.150 0.000 0.892 266 S HN 0.616 nan 8.310 nan 0.000 0.529 267 S N 1.987 117.637 115.700 -0.082 0.000 2.442 267 S HA -0.130 4.339 4.470 -0.000 0.000 0.236 267 S C 1.449 176.005 174.600 -0.074 0.000 1.007 267 S CA 0.925 59.087 58.200 -0.063 0.000 0.965 267 S CB -0.532 62.644 63.200 -0.040 0.000 0.773 267 S HN 0.804 nan 8.310 nan 0.000 0.504 268 K N 1.080 121.415 120.400 -0.110 0.000 2.283 268 K HA 0.170 4.490 4.320 -0.000 0.000 0.202 268 K C 1.600 178.121 176.600 -0.132 0.000 1.048 268 K CA 0.907 57.148 56.287 -0.077 0.000 0.948 268 K CB -0.234 32.266 32.500 0.000 0.000 0.742 268 K HN 0.533 nan 8.250 nan 0.000 0.458 269 A N 1.268 123.903 122.820 -0.308 0.000 2.460 269 A HA 0.018 4.338 4.320 -0.000 0.000 0.258 269 A C 1.394 178.930 177.584 -0.080 0.000 1.300 269 A CA -0.183 51.694 52.037 -0.267 0.000 0.913 269 A CB -0.254 18.408 19.000 -0.564 0.000 1.031 269 A HN 0.286 nan 8.150 nan 0.000 0.512 270 K N -1.516 118.869 120.400 -0.025 0.000 2.360 270 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 270 K C 1.165 177.827 176.600 0.102 0.000 1.046 270 K CA 1.582 57.888 56.287 0.032 0.000 0.940 270 K CB -0.367 32.156 32.500 0.039 0.000 0.748 270 K HN 0.413 nan 8.250 nan 0.000 0.465 271 Y N 1.314 121.609 120.300 -0.009 0.000 2.478 271 Y HA 0.316 4.866 4.550 -0.000 0.000 0.261 271 Y C 0.254 176.162 175.900 0.013 0.000 1.127 271 Y CA -0.766 57.339 58.100 0.008 0.000 1.288 271 Y CB 0.492 38.961 38.460 0.016 0.000 1.084 271 Y HN -0.096 nan 8.280 nan 0.000 0.530 272 I N 0.776 121.372 120.570 0.044 0.000 2.416 272 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 272 I C 0.216 176.303 176.117 -0.050 0.000 1.051 272 I CA 0.346 61.648 61.300 0.003 0.000 1.375 272 I CB 0.970 39.000 38.000 0.050 0.000 1.407 272 I HN -0.089 nan 8.210 nan 0.000 0.516 273 T N 3.570 118.081 114.554 -0.071 0.000 3.047 273 T HA 0.499 4.849 4.350 -0.000 0.000 0.340 273 T C 0.234 174.902 174.700 -0.054 0.000 1.421 273 T CA 0.183 62.244 62.100 -0.065 0.000 1.090 273 T CB 1.305 70.122 68.868 -0.086 0.000 1.292 273 T HN 0.984 nan 8.240 nan 0.000 0.480 274 G N 2.359 111.135 108.800 -0.039 0.000 2.143 274 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 274 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 274 G C 0.240 175.126 174.900 -0.022 0.000 0.991 274 G CA 1.059 46.140 45.100 -0.032 0.000 0.689 274 G HN 1.495 nan 8.290 nan 0.000 0.522 275 T N -2.319 112.226 114.554 -0.015 0.000 2.912 275 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 275 T C 0.015 174.714 174.700 -0.002 0.000 1.030 275 T CA -0.248 61.849 62.100 -0.004 0.000 1.020 275 T CB 2.332 71.205 68.868 0.009 0.000 1.056 275 T HN 0.630 nan 8.240 nan 0.000 0.480 276 C N 3.190 122.489 119.300 -0.002 0.000 2.322 276 C HA 0.689 5.149 4.460 -0.000 0.000 0.324 276 C C -0.010 174.984 174.990 0.007 0.000 1.284 276 C CA -0.717 58.299 59.018 -0.002 0.000 1.606 276 C CB 0.417 28.149 27.740 -0.013 0.000 2.251 276 C HN 0.805 nan 8.230 nan 0.000 0.502 277 V N 4.809 124.731 119.914 0.014 0.000 2.347 277 V HA 0.273 4.393 4.120 -0.000 0.000 0.280 277 V C 0.053 176.155 176.094 0.014 0.000 1.021 277 V CA -0.543 61.770 62.300 0.021 0.000 0.847 277 V CB 0.807 32.654 31.823 0.041 0.000 0.990 277 V HN 0.818 nan 8.190 nan 0.000 0.444 278 K N 3.739 124.145 120.400 0.010 0.000 2.322 278 K HA 0.499 4.819 4.320 -0.000 0.000 0.283 278 K C -0.623 175.985 176.600 0.014 0.000 1.042 278 K CA -0.406 55.887 56.287 0.010 0.000 0.958 278 K CB 1.364 33.868 32.500 0.007 0.000 0.984 278 K HN 0.441 nan 8.250 nan 0.000 0.473 279 V N 3.917 123.842 119.914 0.018 0.000 2.260 279 V HA 0.052 4.172 4.120 -0.000 0.000 0.263 279 V C -0.325 175.788 176.094 0.031 0.000 1.036 279 V CA -0.440 61.873 62.300 0.022 0.000 0.874 279 V CB 0.127 31.963 31.823 0.022 0.000 1.116 279 V HN 0.936 nan 8.190 nan 0.000 0.454 280 D N 1.280 121.702 120.400 0.037 0.000 2.525 280 D HA 0.149 4.789 4.640 -0.000 0.000 0.231 280 D C 1.356 177.691 176.300 0.058 0.000 1.216 280 D CA 0.415 54.453 54.000 0.063 0.000 0.813 280 D CB 0.621 41.478 40.800 0.095 0.000 1.108 280 D HN 0.587 nan 8.370 nan 0.000 0.524 281 G N 0.619 109.429 108.800 0.018 0.000 2.225 281 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.267 281 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.267 281 G C 1.247 176.133 174.900 -0.023 0.000 1.024 281 G CA 0.735 45.814 45.100 -0.034 0.000 0.784 281 G HN 1.430 nan 8.290 nan 0.000 0.507 282 G N -1.948 106.863 108.800 0.018 0.000 2.143 282 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 282 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 282 G C 0.933 175.895 174.900 0.103 0.000 0.981 282 G CA 1.146 46.264 45.100 0.030 0.000 0.665 282 G HN 1.376 nan 8.290 nan 0.000 0.528 283 Y N 2.592 122.874 120.300 -0.029 0.000 2.165 283 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 283 Y C 2.854 178.745 175.900 -0.015 0.000 1.155 283 Y CA 2.245 60.334 58.100 -0.019 0.000 1.164 283 Y CB -0.610 37.842 38.460 -0.013 0.000 0.978 283 Y HN 0.631 nan 8.280 nan 0.000 0.513 284 S N -0.650 115.029 115.700 -0.034 0.000 2.507 284 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 284 S C 1.747 176.297 174.600 -0.083 0.000 0.988 284 S CA 1.169 59.298 58.200 -0.119 0.000 0.944 284 S CB -0.884 62.276 63.200 -0.067 0.000 0.762 284 S HN 0.487 nan 8.310 nan 0.000 0.526 285 L N 2.116 123.318 121.223 -0.035 0.000 2.599 285 L HA 0.137 4.477 4.340 -0.000 0.000 0.230 285 L C 1.421 178.277 176.870 -0.023 0.000 1.141 285 L CA 0.298 55.123 54.840 -0.024 0.000 0.877 285 L CB -0.984 41.070 42.059 -0.007 0.000 1.009 285 L HN 0.428 nan 8.230 nan 0.000 0.447 286 T N -0.526 114.007 114.554 -0.034 0.000 2.847 286 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 286 T C 0.044 174.717 174.700 -0.045 0.000 0.984 286 T CA -0.750 61.341 62.100 -0.016 0.000 0.988 286 T CB 1.593 70.487 68.868 0.044 0.000 1.040 286 T HN 0.349 nan 8.240 nan 0.000 0.528 287 R N -0.345 120.144 120.500 -0.018 0.000 2.739 287 R HA 0.768 5.108 4.340 -0.000 0.000 0.271 287 R C -0.487 175.813 176.300 0.000 0.000 1.010 287 R CA -1.237 54.851 56.100 -0.020 0.000 0.897 287 R CB 1.187 31.479 30.300 -0.014 0.000 1.236 287 R HN 0.798 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.820 122.820 0.000 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.046 52.037 0.015 0.000 0.836 288 A CB 0.000 19.008 19.000 0.014 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486