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 2c9y_1_A DATA FIRST_RESID 15 DATA SEQUENCE GIRAVLLGPP GAGKGTQAPR LAENFCVCHL ATGDMLRAMV ASGSELGKKL DATA SEQUENCE KATMDAGKLV SDEMVVELIE KNLETPLCKN GFLLDGFPRT VRQAEMLDDL DATA SEQUENCE MEKRKEKLDS VIEFSIPDSL LIRRITGRLI HPKSGRSYHE EFNPPKEPMK DATA SEQUENCE DDITGEPLIR RSDDNEKALK IRLQAYHTQT TPLIEYYRKR GIHSAIDASQ DATA SEQUENCE TPDVVFASIL AAFSKATC 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.715 3.960 -0.408 0.000 0.244 15 G C 0.000 174.832 174.900 -0.113 0.000 0.946 15 G CA 0.000 45.134 45.100 0.056 0.000 0.502 16 I N -0.444 119.957 120.570 -0.283 0.000 2.763 16 I HA 0.610 4.535 4.170 -0.408 0.000 0.292 16 I C -1.651 174.109 176.117 -0.594 0.000 1.610 16 I CA -0.577 60.383 61.300 -0.566 0.000 1.002 16 I CB 2.197 39.538 38.000 -1.099 0.000 1.416 16 I HN 0.558 nan 8.210 nan 0.000 0.479 17 R N 4.837 124.930 120.500 -0.678 0.000 2.451 17 R HA 0.917 5.012 4.340 -0.408 0.000 0.307 17 R C -1.289 174.547 176.300 -0.773 0.000 0.965 17 R CA -0.745 54.746 56.100 -1.014 0.000 0.865 17 R CB 1.884 31.629 30.300 -0.924 0.000 1.174 17 R HN 0.695 nan 8.270 nan 0.000 0.455 18 A N 2.328 124.743 122.820 -0.675 0.000 2.539 18 A HA 0.668 4.743 4.320 -0.408 0.000 0.296 18 A C -1.137 176.441 177.584 -0.010 0.000 1.073 18 A CA -0.647 51.209 52.037 -0.301 0.000 0.700 18 A CB 1.876 20.666 19.000 -0.351 0.000 1.296 18 A HN 0.375 nan 8.150 nan 0.000 0.405 19 V N 2.017 121.954 119.914 0.038 0.000 2.435 19 V HA 0.448 4.323 4.120 -0.408 0.000 0.290 19 V C -0.456 175.725 176.094 0.145 0.000 1.030 19 V CA -0.328 62.042 62.300 0.116 0.000 0.881 19 V CB 1.341 33.191 31.823 0.046 0.000 0.983 19 V HN 0.696 nan 8.190 nan 0.000 0.445 20 L N 6.196 127.540 121.223 0.202 0.000 2.287 20 L HA 0.607 4.703 4.340 -0.408 0.000 0.287 20 L C -0.687 176.300 176.870 0.194 0.000 1.022 20 L CA -0.314 54.673 54.840 0.245 0.000 0.814 20 L CB 1.164 43.369 42.059 0.243 0.000 1.217 20 L HN 0.378 nan 8.230 nan 0.000 0.420 21 L N 2.986 124.361 121.223 0.253 0.000 2.346 21 L HA 0.969 5.064 4.340 -0.408 0.000 0.276 21 L C 0.238 177.272 176.870 0.273 0.000 1.006 21 L CA -0.504 54.486 54.840 0.249 0.000 0.817 21 L CB 2.005 44.232 42.059 0.280 0.000 1.272 21 L HN 0.767 nan 8.230 nan 0.000 0.421 22 G N 2.221 111.125 108.800 0.173 0.000 2.377 22 G HA2 0.404 4.119 3.960 -0.408 0.000 0.297 22 G HA3 0.404 4.119 3.960 -0.408 0.000 0.297 22 G C -3.319 171.340 174.900 -0.402 0.000 1.547 22 G CA -0.647 44.444 45.100 -0.016 0.000 0.833 22 G HN 0.252 nan 8.290 nan 0.000 0.583 23 P HA 0.403 nan 4.420 nan 0.000 0.274 23 P C -2.669 174.388 177.300 -0.405 0.000 1.246 23 P CA -1.264 61.301 63.100 -0.892 0.000 0.795 23 P CB 0.308 31.433 31.700 -0.959 0.000 1.006 24 P HA 0.220 nan 4.420 nan 0.000 0.277 24 P C 0.781 177.986 177.300 -0.159 0.000 1.240 24 P CA 0.385 63.377 63.100 -0.181 0.000 0.798 24 P CB 0.181 31.811 31.700 -0.117 0.000 0.979 25 G N 0.775 109.499 108.800 -0.127 0.000 2.159 25 G HA2 -0.257 3.458 3.960 -0.408 0.000 0.256 25 G HA3 -0.257 3.458 3.960 -0.408 0.000 0.256 25 G C 0.858 175.697 174.900 -0.102 0.000 0.977 25 G CA 0.322 45.362 45.100 -0.099 0.000 0.652 25 G HN 0.755 nan 8.290 nan 0.000 0.531 26 A N -0.479 122.265 122.820 -0.127 0.000 2.238 26 A HA 0.613 4.689 4.320 -0.408 0.000 0.210 26 A C 2.353 179.952 177.584 0.025 0.000 1.179 26 A CA 1.791 53.794 52.037 -0.057 0.000 0.827 26 A CB -0.179 18.791 19.000 -0.049 0.000 0.856 26 A HN 2.391 nan 8.150 nan 0.000 0.488 27 G N -0.416 108.338 108.800 -0.077 0.000 2.184 27 G HA2 -0.221 3.494 3.960 -0.408 0.000 0.206 27 G HA3 -0.221 3.494 3.960 -0.408 0.000 0.206 27 G C 0.925 175.725 174.900 -0.167 0.000 0.995 27 G CA 0.464 45.556 45.100 -0.012 0.000 0.651 27 G HN 0.447 nan 8.290 nan 0.000 0.511 28 K N 0.346 120.370 120.400 -0.626 0.000 2.026 28 K HA 0.021 4.097 4.320 -0.408 0.000 0.208 28 K C 2.746 179.200 176.600 -0.242 0.000 1.048 28 K CA 1.303 57.154 56.287 -0.727 0.000 0.929 28 K CB -0.388 31.686 32.500 -0.711 0.000 0.713 28 K HN 0.370 nan 8.250 nan 0.000 0.439 29 G N 0.878 109.582 108.800 -0.160 0.000 2.442 29 G HA2 -0.265 3.450 3.960 -0.408 0.000 0.219 29 G HA3 -0.265 3.450 3.960 -0.408 0.000 0.219 29 G C 1.473 176.347 174.900 -0.044 0.000 1.141 29 G CA 1.440 46.505 45.100 -0.058 0.000 0.763 29 G HN 0.236 nan 8.290 nan 0.000 0.554 30 T N 0.558 115.092 114.554 -0.035 0.000 2.812 30 T HA -0.054 4.052 4.350 -0.408 0.000 0.264 30 T C 2.497 177.209 174.700 0.020 0.000 1.042 30 T CA 1.205 63.301 62.100 -0.006 0.000 1.140 30 T CB -0.088 68.786 68.868 0.011 0.000 0.870 30 T HN 0.174 nan 8.240 nan 0.000 0.445 31 Q N 0.756 120.604 119.800 0.080 0.000 2.137 31 Q HA 0.183 4.279 4.340 -0.408 0.000 0.198 31 Q C 2.704 178.774 176.000 0.117 0.000 0.960 31 Q CA 1.145 57.052 55.803 0.173 0.000 0.847 31 Q CB -0.621 28.332 28.738 0.358 0.000 0.915 31 Q HN 0.542 nan 8.270 nan 0.000 0.448 32 A N 2.265 125.065 122.820 -0.033 0.000 1.877 32 A HA -0.128 3.947 4.320 -0.408 0.000 0.216 32 A C -0.388 177.065 177.584 -0.217 0.000 1.186 32 A CA 1.388 53.299 52.037 -0.210 0.000 0.620 32 A CB -1.554 17.062 19.000 -0.640 0.000 0.822 32 A HN 0.271 nan 8.150 nan 0.000 0.443 33 P HA -0.161 nan 4.420 nan 0.000 0.218 33 P C 1.568 178.890 177.300 0.036 0.000 1.149 33 P CA 1.302 64.383 63.100 -0.030 0.000 0.817 33 P CB -0.166 31.533 31.700 -0.002 0.000 0.785 34 R N -0.332 120.191 120.500 0.037 0.000 2.073 34 R HA 0.038 4.133 4.340 -0.408 0.000 0.229 34 R C 2.458 178.926 176.300 0.280 0.000 1.120 34 R CA 0.816 56.933 56.100 0.030 0.000 0.967 34 R CB -0.658 29.513 30.300 -0.214 0.000 0.862 34 R HN 0.152 nan 8.270 nan 0.000 0.436 35 L N 0.073 121.551 121.223 0.425 0.000 2.093 35 L HA -0.104 3.992 4.340 -0.408 0.000 0.208 35 L C 2.653 179.802 176.870 0.465 0.000 1.085 35 L CA 1.190 56.367 54.840 0.562 0.000 0.755 35 L CB -0.511 41.841 42.059 0.487 0.000 0.904 35 L HN 0.257 nan 8.230 nan 0.000 0.435 36 A N -0.268 122.721 122.820 0.282 0.000 1.865 36 A HA -0.266 3.809 4.320 -0.408 0.000 0.217 36 A C 2.336 180.043 177.584 0.206 0.000 1.191 36 A CA 1.895 54.072 52.037 0.234 0.000 0.623 36 A CB -0.599 18.509 19.000 0.180 0.000 0.826 36 A HN 0.404 nan 8.150 nan 0.000 0.444 37 E N 0.226 120.517 120.200 0.152 0.000 2.085 37 E HA -0.245 3.860 4.350 -0.408 0.000 0.194 37 E C 1.954 178.599 176.600 0.075 0.000 0.994 37 E CA 1.464 57.922 56.400 0.097 0.000 0.801 37 E CB -0.450 29.285 29.700 0.058 0.000 0.743 37 E HN 0.705 nan 8.360 nan 0.000 0.453 38 N N -0.891 117.861 118.700 0.087 0.000 2.223 38 N HA -0.146 4.349 4.740 -0.408 0.000 0.185 38 N C 1.098 176.439 175.510 -0.282 0.000 1.016 38 N CA 0.920 53.912 53.050 -0.097 0.000 0.863 38 N CB -0.003 38.420 38.487 -0.108 0.000 0.983 38 N HN 0.092 nan 8.380 nan 0.000 0.429 39 F N -0.022 119.983 119.950 0.092 0.000 2.682 39 F HA 0.314 4.595 4.527 -0.410 0.000 0.308 39 F C 0.738 176.555 175.800 0.028 0.000 1.093 39 F CA -0.323 57.704 58.000 0.045 0.000 1.244 39 F CB -0.011 38.999 39.000 0.017 0.000 1.052 39 F HN -0.031 nan 8.300 nan 0.000 0.573 40 C N 1.669 121.066 119.300 0.161 0.000 4.209 40 C HA -0.036 4.179 4.460 -0.408 0.000 0.305 40 C C 0.534 175.598 174.990 0.124 0.000 1.339 40 C CA -0.368 58.719 59.018 0.115 0.000 2.062 40 C CB -3.477 24.309 27.740 0.078 0.000 1.307 40 C HN 0.289 nan 8.230 nan 0.000 0.706 41 V N -3.252 116.753 119.914 0.152 0.000 3.126 41 V HA 0.834 4.709 4.120 -0.408 0.000 0.314 41 V C 0.342 176.533 176.094 0.161 0.000 1.138 41 V CA -0.962 61.422 62.300 0.139 0.000 1.034 41 V CB 1.643 33.531 31.823 0.107 0.000 1.075 41 V HN 0.536 nan 8.190 nan 0.000 0.442 42 C N 1.916 121.322 119.300 0.177 0.000 2.435 42 C HA 0.399 4.615 4.460 -0.408 0.000 0.375 42 C C 0.450 175.591 174.990 0.252 0.000 1.281 42 C CA -0.202 58.924 59.018 0.181 0.000 1.963 42 C CB -1.033 26.789 27.740 0.136 0.000 2.490 42 C HN 1.119 nan 8.230 nan 0.000 0.557 43 H N 6.016 125.158 119.070 0.119 0.000 2.864 43 H HA 0.351 4.662 4.556 -0.408 0.000 0.281 43 H C -0.867 174.515 175.328 0.090 0.000 1.093 43 H CA -0.310 55.809 56.048 0.118 0.000 1.453 43 H CB 0.389 30.211 29.762 0.100 0.000 1.462 43 H HN 0.628 nan 8.280 nan 0.000 0.480 44 L N 5.738 126.995 121.223 0.058 0.000 2.277 44 L HA 0.439 4.534 4.340 -0.408 0.000 0.284 44 L C -0.162 176.621 176.870 -0.145 0.000 1.028 44 L CA -0.619 54.167 54.840 -0.089 0.000 0.835 44 L CB 1.214 43.258 42.059 -0.026 0.000 1.215 44 L HN 0.602 nan 8.230 nan 0.000 0.425 45 A N 1.402 124.053 122.820 -0.281 0.000 2.304 45 A HA 0.517 4.592 4.320 -0.408 0.000 0.323 45 A C 1.148 178.673 177.584 -0.098 0.000 1.195 45 A CA -0.241 51.697 52.037 -0.165 0.000 0.826 45 A CB 1.062 19.925 19.000 -0.229 0.000 1.184 45 A HN 0.829 nan 8.150 nan 0.000 0.496 46 T N 1.010 115.541 114.554 -0.038 0.000 2.653 46 T HA -0.191 3.914 4.350 -0.408 0.000 0.268 46 T C 1.937 176.608 174.700 -0.048 0.000 1.035 46 T CA 2.103 64.176 62.100 -0.044 0.000 1.154 46 T CB -0.902 67.975 68.868 0.014 0.000 0.862 46 T HN 1.015 nan 8.240 nan 0.000 0.441 47 G N 1.968 110.748 108.800 -0.032 0.000 2.491 47 G HA2 -0.251 3.464 3.960 -0.408 0.000 0.218 47 G HA3 -0.251 3.464 3.960 -0.408 0.000 0.218 47 G C 1.393 176.266 174.900 -0.045 0.000 1.180 47 G CA 1.225 46.307 45.100 -0.030 0.000 0.774 47 G HN 0.545 nan 8.290 nan 0.000 0.562 48 D N 0.101 120.463 120.400 -0.063 0.000 2.162 48 D HA 0.014 4.409 4.640 -0.408 0.000 0.203 48 D C 2.692 178.951 176.300 -0.069 0.000 0.967 48 D CA 0.445 54.406 54.000 -0.065 0.000 0.840 48 D CB -0.242 40.508 40.800 -0.083 0.000 0.972 48 D HN 0.302 nan 8.370 nan 0.000 0.482 49 M N 0.426 119.974 119.600 -0.086 0.000 2.065 49 M HA -0.142 4.094 4.480 -0.408 0.000 0.259 49 M C 2.403 178.658 176.300 -0.075 0.000 1.069 49 M CA 1.199 56.446 55.300 -0.088 0.000 1.110 49 M CB -0.394 32.138 32.600 -0.114 0.000 1.328 49 M HN 0.001 nan 8.290 nan 0.000 0.405 50 L N -0.439 120.742 121.223 -0.070 0.000 1.990 50 L HA -0.280 3.816 4.340 -0.408 0.000 0.213 50 L C 2.758 179.601 176.870 -0.044 0.000 1.072 50 L CA 1.606 56.413 54.840 -0.056 0.000 0.755 50 L CB -0.633 41.398 42.059 -0.046 0.000 0.889 50 L HN 0.316 nan 8.230 nan 0.000 0.432 51 R N -0.408 120.069 120.500 -0.039 0.000 2.073 51 R HA -0.150 3.945 4.340 -0.408 0.000 0.234 51 R C 2.368 178.650 176.300 -0.031 0.000 1.134 51 R CA 1.392 57.474 56.100 -0.031 0.000 0.952 51 R CB -0.568 29.716 30.300 -0.027 0.000 0.850 51 R HN 0.376 nan 8.270 nan 0.000 0.433 52 A N 0.871 123.669 122.820 -0.036 0.000 1.978 52 A HA -0.210 3.865 4.320 -0.408 0.000 0.220 52 A C 2.092 179.656 177.584 -0.033 0.000 1.170 52 A CA 1.462 53.479 52.037 -0.033 0.000 0.636 52 A CB -0.320 18.658 19.000 -0.036 0.000 0.810 52 A HN 0.212 nan 8.150 nan 0.000 0.448 53 M N -0.543 119.033 119.600 -0.039 0.000 2.123 53 M HA -0.012 4.224 4.480 -0.408 0.000 0.263 53 M C 1.929 178.210 176.300 -0.031 0.000 1.069 53 M CA 1.514 56.790 55.300 -0.039 0.000 1.133 53 M CB -0.500 32.071 32.600 -0.048 0.000 1.356 53 M HN 0.104 nan 8.290 nan 0.000 0.415 54 V N 0.559 120.455 119.914 -0.030 0.000 2.287 54 V HA -0.267 3.609 4.120 -0.408 0.000 0.248 54 V C 2.534 178.616 176.094 -0.020 0.000 1.053 54 V CA 1.917 64.202 62.300 -0.024 0.000 1.027 54 V CB -1.712 30.098 31.823 -0.022 0.000 0.646 54 V HN 0.618 nan 8.190 nan 0.000 0.447 55 A N 0.545 123.353 122.820 -0.020 0.000 2.019 55 A HA -0.189 3.887 4.320 -0.408 0.000 0.219 55 A C 2.524 180.099 177.584 -0.016 0.000 1.164 55 A CA 2.038 54.066 52.037 -0.016 0.000 0.644 55 A CB -0.637 18.353 19.000 -0.016 0.000 0.805 55 A HN 0.704 nan 8.150 nan 0.000 0.449 56 S N -1.373 114.317 115.700 -0.018 0.000 2.402 56 S HA 0.244 4.469 4.470 -0.408 0.000 0.229 56 S C 1.644 176.235 174.600 -0.015 0.000 1.021 56 S CA 1.410 59.600 58.200 -0.017 0.000 0.974 56 S CB -0.749 62.439 63.200 -0.020 0.000 0.800 56 S HN 1.988 nan 8.310 nan 0.000 0.484 57 G N 1.284 110.075 108.800 -0.016 0.000 2.136 57 G HA2 -0.270 3.445 3.960 -0.408 0.000 0.242 57 G HA3 -0.270 3.445 3.960 -0.408 0.000 0.242 57 G C 0.202 175.093 174.900 -0.014 0.000 0.989 57 G CA 0.441 45.533 45.100 -0.014 0.000 0.682 57 G HN 1.416 nan 8.290 nan 0.000 0.522 58 S N -0.986 114.704 115.700 -0.017 0.000 2.617 58 S HA 0.461 4.686 4.470 -0.408 0.000 0.259 58 S C 1.253 175.842 174.600 -0.018 0.000 1.301 58 S CA 0.576 58.766 58.200 -0.017 0.000 0.984 58 S CB 1.606 64.793 63.200 -0.020 0.000 0.954 58 S HN 0.420 nan 8.310 nan 0.000 0.572 59 E N -0.539 119.651 120.200 -0.017 0.000 2.070 59 E HA -0.199 3.907 4.350 -0.408 0.000 0.197 59 E C 1.837 178.425 176.600 -0.020 0.000 1.004 59 E CA 1.290 57.681 56.400 -0.017 0.000 0.805 59 E CB -0.212 29.479 29.700 -0.015 0.000 0.744 59 E HN 0.623 nan 8.360 nan 0.000 0.451 60 L N 0.546 121.755 121.223 -0.024 0.000 2.012 60 L HA -0.082 4.013 4.340 -0.408 0.000 0.210 60 L C 2.232 179.085 176.870 -0.029 0.000 1.073 60 L CA 2.406 57.228 54.840 -0.029 0.000 0.748 60 L CB -1.106 40.931 42.059 -0.037 0.000 0.891 60 L HN 0.212 nan 8.230 nan 0.000 0.431 61 G N -0.748 108.036 108.800 -0.028 0.000 2.491 61 G HA2 -0.308 3.407 3.960 -0.408 0.000 0.218 61 G HA3 -0.308 3.407 3.960 -0.408 0.000 0.218 61 G C 1.696 176.583 174.900 -0.022 0.000 1.180 61 G CA 1.008 46.092 45.100 -0.026 0.000 0.774 61 G HN 0.415 nan 8.290 nan 0.000 0.562 62 K N 0.253 120.642 120.400 -0.019 0.000 2.009 62 K HA -0.111 3.965 4.320 -0.408 0.000 0.210 62 K C 2.492 179.083 176.600 -0.016 0.000 1.049 62 K CA 1.425 57.703 56.287 -0.016 0.000 0.929 62 K CB -0.216 32.276 32.500 -0.013 0.000 0.714 62 K HN 0.246 nan 8.250 nan 0.000 0.440 63 K N 1.234 121.624 120.400 -0.017 0.000 2.020 63 K HA -0.171 3.904 4.320 -0.408 0.000 0.212 63 K C 2.150 178.739 176.600 -0.018 0.000 1.050 63 K CA 1.390 57.667 56.287 -0.017 0.000 0.929 63 K CB -0.144 32.344 32.500 -0.019 0.000 0.714 63 K HN 0.046 nan 8.250 nan 0.000 0.443 64 L N 0.723 121.933 121.223 -0.022 0.000 2.017 64 L HA -0.212 3.883 4.340 -0.408 0.000 0.208 64 L C 2.668 179.527 176.870 -0.019 0.000 1.073 64 L CA 1.584 56.410 54.840 -0.023 0.000 0.745 64 L CB -0.455 41.585 42.059 -0.030 0.000 0.894 64 L HN 0.246 nan 8.230 nan 0.000 0.432 65 K N 0.395 120.784 120.400 -0.018 0.000 2.057 65 K HA -0.192 3.884 4.320 -0.408 0.000 0.207 65 K C 2.131 178.724 176.600 -0.012 0.000 1.049 65 K CA 1.400 57.678 56.287 -0.014 0.000 0.931 65 K CB -0.112 32.380 32.500 -0.014 0.000 0.714 65 K HN 0.259 nan 8.250 nan 0.000 0.440 66 A N 0.516 123.329 122.820 -0.012 0.000 1.898 66 A HA -0.120 3.956 4.320 -0.408 0.000 0.216 66 A C 2.164 179.743 177.584 -0.009 0.000 1.181 66 A CA 2.089 54.121 52.037 -0.009 0.000 0.620 66 A CB -1.033 17.961 19.000 -0.009 0.000 0.819 66 A HN 0.465 nan 8.150 nan 0.000 0.442 67 T N 0.296 114.844 114.554 -0.010 0.000 2.684 67 T HA -0.191 3.915 4.350 -0.408 0.000 0.267 67 T C 1.947 176.643 174.700 -0.007 0.000 1.036 67 T CA 1.968 64.064 62.100 -0.008 0.000 1.148 67 T CB -0.332 68.531 68.868 -0.010 0.000 0.863 67 T HN 0.465 nan 8.240 nan 0.000 0.436 68 M N 0.794 120.389 119.600 -0.008 0.000 2.156 68 M HA -0.039 4.196 4.480 -0.408 0.000 0.264 68 M C 2.055 178.351 176.300 -0.006 0.000 1.067 68 M CA 1.169 56.465 55.300 -0.007 0.000 1.131 68 M CB -0.383 32.212 32.600 -0.008 0.000 1.368 68 M HN 0.036 nan 8.290 nan 0.000 0.416 69 D N 1.073 121.469 120.400 -0.006 0.000 2.149 69 D HA -0.110 4.285 4.640 -0.408 0.000 0.198 69 D C 1.817 178.115 176.300 -0.004 0.000 0.990 69 D CA 1.538 55.534 54.000 -0.005 0.000 0.839 69 D CB -0.162 40.634 40.800 -0.006 0.000 0.948 69 D HN 0.339 nan 8.370 nan 0.000 0.460 70 A N -0.260 122.557 122.820 -0.004 0.000 2.239 70 A HA 0.328 4.403 4.320 -0.408 0.000 0.209 70 A C 1.687 179.269 177.584 -0.003 0.000 1.171 70 A CA 1.146 53.181 52.037 -0.004 0.000 0.768 70 A CB -0.407 18.590 19.000 -0.004 0.000 0.790 70 A HN 0.274 nan 8.150 nan 0.000 0.478 71 G N -0.937 107.862 108.800 -0.003 0.000 2.182 71 G HA2 -0.220 3.495 3.960 -0.408 0.000 0.248 71 G HA3 -0.220 3.495 3.960 -0.408 0.000 0.248 71 G C 0.103 175.003 174.900 -0.001 0.000 1.042 71 G CA 0.491 45.590 45.100 -0.001 0.000 0.775 71 G HN 0.438 nan 8.290 nan 0.000 0.501 72 K N -0.720 119.679 120.400 -0.001 0.000 2.123 72 K HA 0.655 4.730 4.320 -0.408 0.000 0.248 72 K C 0.327 176.928 176.600 0.001 0.000 0.969 72 K CA -0.963 55.324 56.287 -0.000 0.000 0.882 72 K CB 1.128 33.627 32.500 -0.002 0.000 1.080 72 K HN 0.060 nan 8.250 nan 0.000 0.441 73 L N 1.699 122.923 121.223 0.003 0.000 2.349 73 L HA 0.151 4.246 4.340 -0.408 0.000 0.275 73 L C 0.100 176.973 176.870 0.005 0.000 1.115 73 L CA -0.348 54.496 54.840 0.007 0.000 0.820 73 L CB 0.658 42.723 42.059 0.010 0.000 1.135 73 L HN 0.298 nan 8.230 nan 0.000 0.445 74 V N 0.984 120.901 119.914 0.006 0.000 2.479 74 V HA 0.364 4.239 4.120 -0.408 0.000 0.281 74 V C 0.724 176.826 176.094 0.013 0.000 1.031 74 V CA -0.694 61.607 62.300 0.001 0.000 1.038 74 V CB 0.172 31.989 31.823 -0.009 0.000 0.981 74 V HN 0.920 nan 8.190 nan 0.000 0.478 75 S N 2.890 118.595 115.700 0.008 0.000 2.589 75 S HA 0.117 4.343 4.470 -0.408 0.000 0.265 75 S C 0.702 175.323 174.600 0.035 0.000 1.342 75 S CA 0.173 58.384 58.200 0.019 0.000 1.005 75 S CB 0.885 64.091 63.200 0.009 0.000 0.909 75 S HN 0.797 nan 8.310 nan 0.000 0.555 76 D N 1.377 121.813 120.400 0.060 0.000 2.123 76 D HA -0.099 4.296 4.640 -0.408 0.000 0.196 76 D C 1.804 178.145 176.300 0.069 0.000 0.992 76 D CA 1.683 55.752 54.000 0.114 0.000 0.833 76 D CB -0.473 40.391 40.800 0.106 0.000 0.954 76 D HN 0.739 nan 8.370 nan 0.000 0.455 77 E N 0.054 120.272 120.200 0.031 0.000 2.070 77 E HA -0.149 3.956 4.350 -0.408 0.000 0.197 77 E C 2.123 178.710 176.600 -0.023 0.000 1.004 77 E CA 0.958 57.362 56.400 0.006 0.000 0.805 77 E CB -0.163 29.538 29.700 0.002 0.000 0.744 77 E HN 0.221 nan 8.360 nan 0.000 0.451 78 M N -0.092 119.491 119.600 -0.028 0.000 2.175 78 M HA -0.090 4.146 4.480 -0.408 0.000 0.264 78 M C 2.250 178.494 176.300 -0.094 0.000 1.063 78 M CA 0.928 56.197 55.300 -0.051 0.000 1.119 78 M CB -0.634 31.943 32.600 -0.038 0.000 1.377 78 M HN 0.042 nan 8.290 nan 0.000 0.415 79 V N -0.251 119.596 119.914 -0.112 0.000 2.343 79 V HA -0.196 3.679 4.120 -0.408 0.000 0.247 79 V C 2.562 178.443 176.094 -0.356 0.000 1.051 79 V CA 1.341 63.489 62.300 -0.254 0.000 1.036 79 V CB -0.697 30.963 31.823 -0.272 0.000 0.654 79 V HN 0.210 nan 8.190 nan 0.000 0.451 80 V N -0.420 119.361 119.914 -0.222 0.000 2.515 80 V HA -0.225 3.650 4.120 -0.408 0.000 0.250 80 V C 2.381 178.392 176.094 -0.138 0.000 1.058 80 V CA 1.944 64.142 62.300 -0.171 0.000 1.064 80 V CB -0.463 31.343 31.823 -0.029 0.000 0.675 80 V HN 0.606 nan 8.190 nan 0.000 0.461 81 E N -0.226 119.908 120.200 -0.109 0.000 2.072 81 E HA -0.207 3.898 4.350 -0.408 0.000 0.190 81 E C 2.181 178.716 176.600 -0.108 0.000 0.982 81 E CA 1.011 57.359 56.400 -0.087 0.000 0.803 81 E CB -0.064 29.598 29.700 -0.063 0.000 0.755 81 E HN 0.424 nan 8.360 nan 0.000 0.453 82 L N 1.426 122.568 121.223 -0.134 0.000 1.978 82 L HA -0.260 3.836 4.340 -0.408 0.000 0.218 82 L C 2.128 178.897 176.870 -0.169 0.000 1.075 82 L CA 1.815 56.567 54.840 -0.147 0.000 0.767 82 L CB -0.486 41.471 42.059 -0.170 0.000 0.890 82 L HN 0.208 nan 8.230 nan 0.000 0.434 83 I N -0.722 119.712 120.570 -0.227 0.000 2.208 83 I HA -0.328 3.597 4.170 -0.408 0.000 0.245 83 I C 2.539 178.539 176.117 -0.196 0.000 1.097 83 I CA 1.787 62.940 61.300 -0.245 0.000 1.363 83 I CB -0.506 37.311 38.000 -0.305 0.000 1.051 83 I HN 0.479 nan 8.210 nan 0.000 0.413 84 E N 1.417 121.528 120.200 -0.148 0.000 2.058 84 E HA -0.250 3.856 4.350 -0.408 0.000 0.194 84 E C 2.154 178.701 176.600 -0.089 0.000 0.997 84 E CA 1.272 57.609 56.400 -0.105 0.000 0.801 84 E CB 0.147 29.804 29.700 -0.072 0.000 0.746 84 E HN 0.264 nan 8.360 nan 0.000 0.450 85 K N 0.560 120.908 120.400 -0.086 0.000 2.097 85 K HA -0.117 3.958 4.320 -0.408 0.000 0.206 85 K C 1.851 178.411 176.600 -0.067 0.000 1.049 85 K CA 1.027 57.275 56.287 -0.066 0.000 0.933 85 K CB -0.354 32.108 32.500 -0.063 0.000 0.717 85 K HN 0.296 nan 8.250 nan 0.000 0.442 86 N N 0.975 119.620 118.700 -0.092 0.000 2.171 86 N HA -0.049 4.447 4.740 -0.408 0.000 0.184 86 N C 1.985 177.446 175.510 -0.082 0.000 1.021 86 N CA 0.654 53.652 53.050 -0.087 0.000 0.854 86 N CB -0.059 38.359 38.487 -0.115 0.000 0.994 86 N HN 0.128 nan 8.380 nan 0.000 0.426 87 L N 1.515 122.666 121.223 -0.120 0.000 2.187 87 L HA -0.149 3.946 4.340 -0.408 0.000 0.213 87 L C 1.866 178.722 176.870 -0.023 0.000 1.100 87 L CA 1.206 55.995 54.840 -0.085 0.000 0.765 87 L CB -0.405 41.581 42.059 -0.121 0.000 0.904 87 L HN 0.193 nan 8.230 nan 0.000 0.437 88 E N -0.376 119.806 120.200 -0.029 0.000 2.274 88 E HA -0.080 4.025 4.350 -0.408 0.000 0.194 88 E C 0.944 177.543 176.600 -0.003 0.000 0.996 88 E CA 0.725 57.118 56.400 -0.011 0.000 0.840 88 E CB 0.037 29.726 29.700 -0.018 0.000 0.772 88 E HN 0.532 nan 8.360 nan 0.000 0.491 89 T N -1.066 113.485 114.554 -0.006 0.000 2.899 89 T HA 0.093 4.198 4.350 -0.408 0.000 0.295 89 T C -2.061 172.648 174.700 0.016 0.000 1.033 89 T CA -1.653 60.448 62.100 0.002 0.000 1.084 89 T CB 1.245 70.111 68.868 -0.003 0.000 0.979 89 T HN -0.246 nan 8.240 nan 0.000 0.532 90 P HA 0.064 nan 4.420 nan 0.000 0.222 90 P C 1.550 178.871 177.300 0.035 0.000 1.147 90 P CA 0.552 63.667 63.100 0.025 0.000 0.790 90 P CB -0.052 31.660 31.700 0.020 0.000 0.780 91 L N -1.673 119.571 121.223 0.034 0.000 2.265 91 L HA -0.148 3.948 4.340 -0.408 0.000 0.215 91 L C 1.343 178.253 176.870 0.067 0.000 1.117 91 L CA 1.098 55.966 54.840 0.047 0.000 0.782 91 L CB -0.543 41.541 42.059 0.041 0.000 0.914 91 L HN 0.064 nan 8.230 nan 0.000 0.441 92 C N -0.540 118.801 119.300 0.067 0.000 2.780 92 C HA 0.042 4.257 4.460 -0.408 0.000 0.287 92 C C 2.282 177.336 174.990 0.107 0.000 1.288 92 C CA -0.573 58.508 59.018 0.106 0.000 1.713 92 C CB -0.903 26.898 27.740 0.100 0.000 1.955 92 C HN 0.483 nan 8.230 nan 0.000 0.613 93 K N 0.844 121.287 120.400 0.073 0.000 2.283 93 K HA -0.039 4.037 4.320 -0.408 0.000 0.202 93 K C 1.024 177.658 176.600 0.057 0.000 1.048 93 K CA 1.306 57.629 56.287 0.060 0.000 0.948 93 K CB -0.170 32.355 32.500 0.042 0.000 0.742 93 K HN 0.340 nan 8.250 nan 0.000 0.458 94 N N 0.822 119.558 118.700 0.060 0.000 2.353 94 N HA 0.105 4.600 4.740 -0.408 0.000 0.185 94 N C 0.556 176.078 175.510 0.020 0.000 1.098 94 N CA 0.935 54.010 53.050 0.042 0.000 0.872 94 N CB 1.228 39.746 38.487 0.052 0.000 0.970 94 N HN 0.499 nan 8.380 nan 0.000 0.467 95 G N 0.462 109.295 108.800 0.055 0.000 2.316 95 G HA2 0.169 3.885 3.960 -0.408 0.000 0.349 95 G HA3 0.169 3.885 3.960 -0.408 0.000 0.349 95 G C -1.664 173.314 174.900 0.131 0.000 1.274 95 G CA -0.605 44.491 45.100 -0.007 0.000 1.018 95 G HN 0.176 nan 8.290 nan 0.000 0.486 96 F N -2.188 117.750 119.950 -0.022 0.000 2.741 96 F HA 0.815 5.097 4.527 -0.409 0.000 0.311 96 F C -1.332 174.475 175.800 0.011 0.000 1.149 96 F CA -1.580 56.430 58.000 0.017 0.000 0.930 96 F CB 1.295 40.311 39.000 0.025 0.000 1.312 96 F HN 0.507 nan 8.300 nan 0.000 0.450 97 L N 3.246 124.663 121.223 0.323 0.000 2.342 97 L HA 0.514 4.610 4.340 -0.408 0.000 0.276 97 L C -1.195 175.926 176.870 0.418 0.000 0.997 97 L CA -0.857 54.160 54.840 0.295 0.000 0.838 97 L CB 1.602 43.808 42.059 0.245 0.000 1.224 97 L HN 0.605 nan 8.230 nan 0.000 0.416 98 L N 3.536 125.018 121.223 0.431 0.000 2.276 98 L HA 0.494 4.590 4.340 -0.408 0.000 0.286 98 L C -0.630 176.403 176.870 0.272 0.000 1.061 98 L CA 0.345 55.386 54.840 0.334 0.000 0.807 98 L CB 1.071 43.343 42.059 0.356 0.000 1.177 98 L HN 0.440 nan 8.230 nan 0.000 0.429 99 D N 3.274 123.811 120.400 0.229 0.000 2.593 99 D HA 0.594 4.989 4.640 -0.408 0.000 0.251 99 D C 0.614 177.006 176.300 0.153 0.000 1.140 99 D CA 0.545 54.664 54.000 0.198 0.000 0.855 99 D CB 1.559 42.532 40.800 0.288 0.000 1.267 99 D HN 0.739 nan 8.370 nan 0.000 0.532 100 G N 2.630 111.523 108.800 0.155 0.000 2.179 100 G HA2 -0.177 3.538 3.960 -0.408 0.000 0.220 100 G HA3 -0.177 3.538 3.960 -0.408 0.000 0.220 100 G C -0.049 175.005 174.900 0.256 0.000 0.990 100 G CA 0.034 45.226 45.100 0.153 0.000 0.646 100 G HN 0.511 nan 8.290 nan 0.000 0.517 101 F N 1.664 121.655 119.950 0.068 0.000 2.650 101 F HA 0.604 4.886 4.527 -0.409 0.000 0.310 101 F C -2.394 173.474 175.800 0.113 0.000 1.112 101 F CA -1.722 56.319 58.000 0.069 0.000 0.986 101 F CB 2.255 41.277 39.000 0.036 0.000 1.285 101 F HN -0.054 nan 8.300 nan 0.000 0.440 102 P HA 0.282 nan 4.420 nan 0.000 0.272 102 P C -0.553 176.542 177.300 -0.341 0.000 1.223 102 P CA -0.065 62.551 63.100 -0.807 0.000 0.784 102 P CB 1.282 32.711 31.700 -0.452 0.000 0.923 103 R N -0.293 119.980 120.500 -0.378 0.000 2.250 103 R HA 0.128 4.223 4.340 -0.408 0.000 0.194 103 R C 0.923 177.123 176.300 -0.167 0.000 0.927 103 R CA 0.640 56.644 56.100 -0.159 0.000 1.052 103 R CB 0.134 30.385 30.300 -0.082 0.000 1.055 103 R HN 0.628 nan 8.270 nan 0.000 0.537 104 T N -3.298 111.115 114.554 -0.237 0.000 2.930 104 T HA 0.266 4.372 4.350 -0.408 0.000 0.290 104 T C 1.265 175.783 174.700 -0.303 0.000 1.052 104 T CA -0.882 61.087 62.100 -0.218 0.000 1.017 104 T CB 2.128 70.892 68.868 -0.173 0.000 1.137 104 T HN -0.243 nan 8.240 nan 0.000 0.511 105 V N 1.357 121.083 119.914 -0.312 0.000 2.287 105 V HA -0.144 3.732 4.120 -0.408 0.000 0.248 105 V C 3.003 178.800 176.094 -0.495 0.000 1.053 105 V CA 2.323 64.331 62.300 -0.487 0.000 1.027 105 V CB -0.974 30.634 31.823 -0.359 0.000 0.646 105 V HN 0.975 nan 8.190 nan 0.000 0.447 106 R N -0.154 120.167 120.500 -0.300 0.000 2.096 106 R HA -0.251 3.845 4.340 -0.408 0.000 0.240 106 R C 2.395 178.569 176.300 -0.210 0.000 1.139 106 R CA 2.177 58.146 56.100 -0.219 0.000 0.952 106 R CB -0.267 29.956 30.300 -0.130 0.000 0.854 106 R HN 0.612 nan 8.270 nan 0.000 0.436 107 Q N -0.513 119.146 119.800 -0.237 0.000 2.170 107 Q HA -0.123 3.972 4.340 -0.408 0.000 0.203 107 Q C 2.104 177.954 176.000 -0.249 0.000 0.976 107 Q CA 1.553 57.206 55.803 -0.251 0.000 0.858 107 Q CB -0.082 28.314 28.738 -0.570 0.000 0.907 107 Q HN 0.465 nan 8.270 nan 0.000 0.433 108 A N 1.267 123.871 122.820 -0.359 0.000 1.873 108 A HA -0.232 3.844 4.320 -0.408 0.000 0.215 108 A C 1.830 179.290 177.584 -0.205 0.000 1.186 108 A CA 1.470 53.321 52.037 -0.310 0.000 0.616 108 A CB -0.385 18.173 19.000 -0.737 0.000 0.823 108 A HN 0.319 nan 8.150 nan 0.000 0.442 109 E N -0.628 119.353 120.200 -0.365 0.000 2.085 109 E HA -0.201 3.904 4.350 -0.408 0.000 0.194 109 E C 2.074 178.675 176.600 0.003 0.000 0.994 109 E CA 1.599 57.923 56.400 -0.127 0.000 0.801 109 E CB -0.276 29.326 29.700 -0.163 0.000 0.743 109 E HN 0.655 nan 8.360 nan 0.000 0.453 110 M N 0.089 119.685 119.600 -0.006 0.000 2.213 110 M HA -0.143 4.092 4.480 -0.408 0.000 0.263 110 M C 2.286 178.653 176.300 0.112 0.000 1.062 110 M CA 0.792 56.127 55.300 0.058 0.000 1.105 110 M CB -0.088 32.557 32.600 0.075 0.000 1.385 110 M HN 0.136 nan 8.290 nan 0.000 0.417 111 L N 0.522 121.842 121.223 0.161 0.000 2.072 111 L HA -0.142 3.954 4.340 -0.408 0.000 0.205 111 L C 1.655 178.635 176.870 0.183 0.000 1.079 111 L CA 1.976 56.942 54.840 0.210 0.000 0.752 111 L CB -0.703 41.538 42.059 0.303 0.000 0.906 111 L HN 0.148 nan 8.230 nan 0.000 0.436 112 D N -0.280 120.234 120.400 0.191 0.000 2.178 112 D HA -0.162 4.234 4.640 -0.408 0.000 0.202 112 D C 1.718 178.094 176.300 0.127 0.000 0.974 112 D CA 1.136 55.246 54.000 0.184 0.000 0.841 112 D CB -0.053 40.880 40.800 0.222 0.000 0.953 112 D HN 0.393 nan 8.370 nan 0.000 0.478 113 D N 0.060 120.521 120.400 0.102 0.000 2.117 113 D HA -0.113 4.283 4.640 -0.408 0.000 0.198 113 D C 2.122 178.461 176.300 0.065 0.000 0.982 113 D CA 0.261 54.304 54.000 0.072 0.000 0.828 113 D CB -0.242 40.591 40.800 0.055 0.000 0.967 113 D HN 0.139 nan 8.370 nan 0.000 0.464 114 L N 0.498 121.763 121.223 0.071 0.000 2.017 114 L HA -0.137 3.959 4.340 -0.408 0.000 0.208 114 L C 2.031 178.940 176.870 0.065 0.000 1.073 114 L CA 1.567 56.439 54.840 0.054 0.000 0.745 114 L CB -0.571 41.513 42.059 0.042 0.000 0.894 114 L HN -0.062 nan 8.230 nan 0.000 0.432 115 M N -0.707 118.951 119.600 0.097 0.000 2.080 115 M HA -0.169 4.066 4.480 -0.408 0.000 0.260 115 M C 2.175 178.523 176.300 0.080 0.000 1.068 115 M CA 1.457 56.822 55.300 0.109 0.000 1.109 115 M CB -1.306 31.381 32.600 0.145 0.000 1.342 115 M HN 0.295 nan 8.290 nan 0.000 0.405 116 E N 0.378 120.621 120.200 0.073 0.000 2.085 116 E HA -0.217 3.888 4.350 -0.408 0.000 0.194 116 E C 1.975 178.601 176.600 0.044 0.000 0.994 116 E CA 1.202 57.635 56.400 0.055 0.000 0.801 116 E CB -0.449 29.282 29.700 0.053 0.000 0.743 116 E HN 0.520 nan 8.360 nan 0.000 0.453 117 K N 0.917 121.342 120.400 0.041 0.000 2.057 117 K HA -0.121 3.954 4.320 -0.408 0.000 0.207 117 K C 1.872 178.489 176.600 0.029 0.000 1.049 117 K CA 1.122 57.428 56.287 0.030 0.000 0.931 117 K CB 0.025 32.540 32.500 0.025 0.000 0.714 117 K HN -0.046 nan 8.250 nan 0.000 0.440 118 R N 0.676 121.198 120.500 0.037 0.000 2.313 118 R HA 0.062 4.157 4.340 -0.408 0.000 0.199 118 R C -0.111 176.212 176.300 0.038 0.000 0.958 118 R CA 0.264 56.387 56.100 0.037 0.000 1.047 118 R CB 0.028 30.356 30.300 0.047 0.000 0.955 118 R HN 0.145 nan 8.270 nan 0.000 0.481 119 K N 1.115 121.537 120.400 0.037 0.000 3.148 119 K HA -0.233 3.842 4.320 -0.408 0.000 0.267 119 K C -0.769 175.853 176.600 0.036 0.000 0.996 119 K CA 0.955 57.262 56.287 0.033 0.000 0.737 119 K CB -1.145 31.369 32.500 0.024 0.000 1.308 119 K HN 0.422 nan 8.250 nan 0.000 0.470 120 E N 0.145 120.375 120.200 0.049 0.000 2.404 120 E HA 0.505 4.611 4.350 -0.408 0.000 0.264 120 E C -0.723 175.910 176.600 0.054 0.000 0.946 120 E CA -1.294 55.136 56.400 0.051 0.000 0.806 120 E CB 1.612 31.361 29.700 0.081 0.000 1.334 120 E HN 0.243 nan 8.360 nan 0.000 0.429 121 K N 0.117 120.539 120.400 0.037 0.000 2.498 121 K HA 0.444 4.520 4.320 -0.408 0.000 0.254 121 K C -1.126 175.475 176.600 0.002 0.000 0.933 121 K CA -0.743 55.563 56.287 0.031 0.000 0.806 121 K CB 1.217 33.721 32.500 0.007 0.000 1.301 121 K HN 0.334 nan 8.250 nan 0.000 0.432 122 L N 3.291 124.534 121.223 0.032 0.000 2.410 122 L HA 0.026 4.121 4.340 -0.408 0.000 0.273 122 L C 0.420 177.236 176.870 -0.091 0.000 1.144 122 L CA 0.022 54.842 54.840 -0.033 0.000 0.863 122 L CB 0.621 42.709 42.059 0.049 0.000 1.140 122 L HN 0.841 nan 8.230 nan 0.000 0.463 123 D N 0.935 121.222 120.400 -0.189 0.000 2.183 123 D HA -0.022 4.373 4.640 -0.408 0.000 0.205 123 D C 0.570 176.782 176.300 -0.146 0.000 0.962 123 D CA 0.871 54.761 54.000 -0.184 0.000 0.849 123 D CB 0.644 41.270 40.800 -0.288 0.000 0.978 123 D HN 0.405 nan 8.370 nan 0.000 0.488 124 S N -0.221 115.378 115.700 -0.169 0.000 2.543 124 S HA 0.396 4.621 4.470 -0.408 0.000 0.273 124 S C -1.548 172.989 174.600 -0.105 0.000 1.152 124 S CA -0.669 57.476 58.200 -0.092 0.000 0.910 124 S CB 1.689 64.895 63.200 0.010 0.000 1.105 124 S HN -0.183 nan 8.310 nan 0.000 0.465 125 V N 5.819 125.662 119.914 -0.119 0.000 2.376 125 V HA 0.513 4.389 4.120 -0.408 0.000 0.287 125 V C -0.576 175.495 176.094 -0.038 0.000 1.015 125 V CA -0.714 61.492 62.300 -0.157 0.000 0.834 125 V CB 1.380 32.916 31.823 -0.478 0.000 1.001 125 V HN 0.776 nan 8.190 nan 0.000 0.428 126 I N 4.157 124.747 120.570 0.034 0.000 2.315 126 I HA 0.369 4.294 4.170 -0.408 0.000 0.291 126 I C 0.450 176.647 176.117 0.134 0.000 1.006 126 I CA 0.003 61.303 61.300 0.000 0.000 1.265 126 I CB 1.382 39.359 38.000 -0.038 0.000 1.387 126 I HN 0.722 nan 8.210 nan 0.000 0.475 127 E N 6.512 126.764 120.200 0.086 0.000 2.115 127 E HA 0.253 4.358 4.350 -0.408 0.000 0.282 127 E C -1.220 175.462 176.600 0.136 0.000 0.987 127 E CA -0.662 55.880 56.400 0.236 0.000 0.797 127 E CB 0.777 30.683 29.700 0.344 0.000 1.086 127 E HN 0.236 nan 8.360 nan 0.000 0.397 128 F N 3.201 123.187 119.950 0.059 0.000 2.541 128 F HA 0.079 4.350 4.527 -0.427 0.000 0.347 128 F C 0.912 176.739 175.800 0.046 0.000 1.242 128 F CA 0.054 58.067 58.000 0.021 0.000 1.123 128 F CB 0.692 39.688 39.000 -0.007 0.000 1.354 128 F HN 0.168 nan 8.300 nan 0.000 0.621 129 S N 5.487 121.261 115.700 0.123 0.000 2.475 129 S HA 0.718 4.943 4.470 -0.408 0.000 0.281 129 S C -0.566 174.086 174.600 0.086 0.000 1.198 129 S CA -0.478 57.801 58.200 0.130 0.000 1.063 129 S CB 0.265 63.525 63.200 0.099 0.000 0.972 129 S HN 0.585 nan 8.310 nan 0.000 0.486 130 I N 5.114 125.741 120.570 0.094 0.000 2.775 130 I HA 0.430 4.355 4.170 -0.408 0.000 0.295 130 I C -2.608 173.544 176.117 0.058 0.000 1.287 130 I CA -2.390 58.938 61.300 0.046 0.000 1.029 130 I CB 2.356 40.366 38.000 0.015 0.000 1.282 130 I HN 0.494 nan 8.210 nan 0.000 0.426 131 P HA 0.186 nan 4.420 nan 0.000 0.267 131 P C -0.214 177.104 177.300 0.030 0.000 1.205 131 P CA -0.038 63.081 63.100 0.031 0.000 0.765 131 P CB 0.573 32.278 31.700 0.009 0.000 0.828 132 D N 1.107 121.548 120.400 0.068 0.000 2.133 132 D HA -0.193 4.203 4.640 -0.408 0.000 0.192 132 D C 1.900 178.210 176.300 0.016 0.000 1.001 132 D CA 2.163 56.204 54.000 0.069 0.000 0.844 132 D CB -0.642 40.221 40.800 0.105 0.000 0.944 132 D HN 0.468 nan 8.370 nan 0.000 0.447 133 S N 0.458 116.164 115.700 0.010 0.000 2.365 133 S HA -0.199 4.026 4.470 -0.408 0.000 0.225 133 S C 2.023 176.603 174.600 -0.034 0.000 1.039 133 S CA 0.986 59.187 58.200 0.001 0.000 1.033 133 S CB -0.710 62.497 63.200 0.011 0.000 0.887 133 S HN 0.240 nan 8.310 nan 0.000 0.447 134 L N 0.693 121.876 121.223 -0.068 0.000 2.141 134 L HA 0.198 4.294 4.340 -0.408 0.000 0.209 134 L C 2.228 178.933 176.870 -0.274 0.000 1.094 134 L CA 1.303 56.036 54.840 -0.179 0.000 0.763 134 L CB -0.803 41.157 42.059 -0.165 0.000 0.908 134 L HN 0.411 nan 8.230 nan 0.000 0.437 135 L N -0.730 120.397 121.223 -0.161 0.000 2.044 135 L HA -0.106 3.989 4.340 -0.408 0.000 0.205 135 L C 2.319 179.112 176.870 -0.128 0.000 1.075 135 L CA 1.694 56.441 54.840 -0.155 0.000 0.747 135 L CB -0.543 41.461 42.059 -0.090 0.000 0.903 135 L HN 0.224 nan 8.230 nan 0.000 0.435 136 I N -0.195 120.334 120.570 -0.069 0.000 2.113 136 I HA -0.369 3.557 4.170 -0.408 0.000 0.242 136 I C 2.673 178.784 176.117 -0.010 0.000 1.064 136 I CA 1.693 62.978 61.300 -0.024 0.000 1.320 136 I CB -0.432 37.572 38.000 0.007 0.000 1.028 136 I HN 0.232 nan 8.210 nan 0.000 0.406 137 R N -0.061 120.418 120.500 -0.035 0.000 2.105 137 R HA -0.167 3.928 4.340 -0.408 0.000 0.239 137 R C 2.421 178.750 176.300 0.050 0.000 1.135 137 R CA 1.346 57.486 56.100 0.065 0.000 0.967 137 R CB -0.378 29.978 30.300 0.095 0.000 0.861 137 R HN 0.411 nan 8.270 nan 0.000 0.442 138 R N 0.130 120.452 120.500 -0.297 0.000 2.115 138 R HA 0.026 4.121 4.340 -0.408 0.000 0.226 138 R C 2.197 178.541 176.300 0.074 0.000 1.100 138 R CA 0.962 56.877 56.100 -0.309 0.000 0.980 138 R CB -0.034 29.997 30.300 -0.447 0.000 0.875 138 R HN 0.243 nan 8.270 nan 0.000 0.445 139 I N 0.228 120.820 120.570 0.037 0.000 2.716 139 I HA -0.154 3.771 4.170 -0.408 0.000 0.259 139 I C 2.247 178.427 176.117 0.106 0.000 1.172 139 I CA 1.069 62.406 61.300 0.062 0.000 1.478 139 I CB -0.299 37.706 38.000 0.007 0.000 1.104 139 I HN 0.288 nan 8.210 nan 0.000 0.439 140 T N -1.274 113.363 114.554 0.139 0.000 2.764 140 T HA 0.010 4.115 4.350 -0.408 0.000 0.243 140 T C 1.967 176.744 174.700 0.128 0.000 1.065 140 T CA 0.771 62.945 62.100 0.123 0.000 1.219 140 T CB -1.313 67.620 68.868 0.109 0.000 0.918 140 T HN 0.287 nan 8.240 nan 0.000 0.409 141 G N 2.666 111.577 108.800 0.186 0.000 2.687 141 G HA2 -0.010 3.705 3.960 -0.408 0.000 0.209 141 G HA3 -0.010 3.705 3.960 -0.408 0.000 0.209 141 G C 0.749 175.505 174.900 -0.240 0.000 1.146 141 G CA -0.358 44.743 45.100 0.002 0.000 0.787 141 G HN 0.540 nan 8.290 nan 0.000 0.532 142 R N -1.079 119.354 120.500 -0.111 0.000 2.944 142 R HA 0.470 4.565 4.340 -0.408 0.000 0.279 142 R C -0.313 175.962 176.300 -0.042 0.000 1.048 142 R CA 0.139 56.191 56.100 -0.080 0.000 1.196 142 R CB 0.303 30.655 30.300 0.086 0.000 1.134 142 R HN 0.131 nan 8.270 nan 0.000 0.525 143 L N 0.399 121.642 121.223 0.035 0.000 2.424 143 L HA 0.652 4.747 4.340 -0.408 0.000 0.258 143 L C -0.771 176.185 176.870 0.143 0.000 0.995 143 L CA -0.871 54.019 54.840 0.083 0.000 0.821 143 L CB 2.226 44.350 42.059 0.108 0.000 1.383 143 L HN 0.568 nan 8.230 nan 0.000 0.410 144 I N 0.415 121.071 120.570 0.144 0.000 2.722 144 I HA 0.266 4.192 4.170 -0.408 0.000 0.292 144 I C -1.065 175.161 176.117 0.181 0.000 1.267 144 I CA -0.390 60.991 61.300 0.134 0.000 1.036 144 I CB 2.290 40.323 38.000 0.055 0.000 1.281 144 I HN 0.689 nan 8.210 nan 0.000 0.423 145 H N 8.524 127.663 119.070 0.115 0.000 2.782 145 H HA 0.304 4.614 4.556 -0.410 0.000 0.285 145 H C -2.094 173.266 175.328 0.053 0.000 1.093 145 H CA -1.623 54.487 56.048 0.104 0.000 1.410 145 H CB 1.525 31.372 29.762 0.143 0.000 1.439 145 H HN 0.410 nan 8.280 nan 0.000 0.469 146 P HA -0.199 nan 4.420 nan 0.000 0.216 146 P C 0.858 178.004 177.300 -0.257 0.000 1.154 146 P CA 1.576 64.555 63.100 -0.203 0.000 0.865 146 P CB 0.409 32.017 31.700 -0.153 0.000 0.789 147 K N -0.740 119.366 120.400 -0.490 0.000 2.167 147 K HA 0.003 4.078 4.320 -0.408 0.000 0.203 147 K C 2.188 178.721 176.600 -0.111 0.000 1.052 147 K CA 1.578 57.703 56.287 -0.270 0.000 0.956 147 K CB -0.948 31.404 32.500 -0.247 0.000 0.735 147 K HN 0.221 nan 8.250 nan 0.000 0.451 148 S N -1.191 114.485 115.700 -0.040 0.000 2.483 148 S HA 0.182 4.407 4.470 -0.408 0.000 0.221 148 S C 1.690 176.321 174.600 0.051 0.000 1.030 148 S CA 0.397 58.659 58.200 0.103 0.000 0.925 148 S CB 0.094 63.457 63.200 0.272 0.000 0.795 148 S HN 0.353 nan 8.310 nan 0.000 0.511 149 G N 1.608 110.426 108.800 0.031 0.000 2.159 149 G HA2 -0.275 3.440 3.960 -0.408 0.000 0.256 149 G HA3 -0.275 3.440 3.960 -0.408 0.000 0.256 149 G C 0.100 174.998 174.900 -0.003 0.000 0.977 149 G CA 0.051 45.157 45.100 0.010 0.000 0.652 149 G HN 0.589 nan 8.290 nan 0.000 0.531 150 R N 0.784 121.295 120.500 0.018 0.000 2.458 150 R HA 0.356 4.451 4.340 -0.408 0.000 0.303 150 R C 0.068 176.218 176.300 -0.251 0.000 1.013 150 R CA 0.700 56.727 56.100 -0.121 0.000 1.026 150 R CB 0.609 30.848 30.300 -0.101 0.000 0.948 150 R HN 0.169 nan 8.270 nan 0.000 0.417 151 S N 2.991 118.484 115.700 -0.345 0.000 2.478 151 S HA 0.472 4.697 4.470 -0.408 0.000 0.312 151 S C -1.166 173.215 174.600 -0.365 0.000 1.094 151 S CA -0.605 57.459 58.200 -0.226 0.000 1.081 151 S CB 0.473 63.631 63.200 -0.069 0.000 1.007 151 S HN 0.392 nan 8.310 nan 0.000 0.475 152 Y N 2.047 122.395 120.300 0.080 0.000 2.732 152 Y HA 0.636 4.941 4.550 -0.409 0.000 0.327 152 Y C 0.443 176.432 175.900 0.147 0.000 1.162 152 Y CA -0.895 57.264 58.100 0.098 0.000 1.238 152 Y CB 0.915 39.410 38.460 0.058 0.000 1.443 152 Y HN 0.601 nan 8.280 nan 0.000 0.584 153 H N 0.515 119.743 119.070 0.262 0.000 3.154 153 H HA 0.128 4.475 4.556 -0.348 0.000 0.330 153 H C 0.143 175.514 175.328 0.073 0.000 1.033 153 H CA -0.355 55.793 56.048 0.165 0.000 1.393 153 H CB 1.779 31.683 29.762 0.236 0.000 1.951 153 H HN 0.749 nan 8.280 nan 0.000 0.466 154 E N 2.777 123.018 120.200 0.070 0.000 2.147 154 E HA -0.178 3.928 4.350 -0.408 0.000 0.199 154 E C 1.031 177.648 176.600 0.029 0.000 1.005 154 E CA 1.380 57.802 56.400 0.036 0.000 0.810 154 E CB 0.443 30.121 29.700 -0.036 0.000 0.736 154 E HN 0.720 nan 8.360 nan 0.000 0.460 155 E N -1.192 119.034 120.200 0.043 0.000 2.024 155 E HA -0.029 4.076 4.350 -0.408 0.000 0.190 155 E C 1.906 178.272 176.600 -0.391 0.000 0.974 155 E CA 0.577 56.738 56.400 -0.399 0.000 0.810 155 E CB -0.098 28.933 29.700 -1.115 0.000 0.775 155 E HN 0.238 nan 8.360 nan 0.000 0.453 156 F N -0.157 119.789 119.950 -0.007 0.000 2.698 156 F HA 0.146 4.649 4.527 -0.040 0.000 0.295 156 F C 1.115 176.934 175.800 0.031 0.000 1.124 156 F CA 0.009 57.965 58.000 -0.074 0.000 1.426 156 F CB 0.437 39.282 39.000 -0.259 0.000 1.120 156 F HN -0.058 nan 8.300 nan 0.000 0.583 157 N N -0.239 118.600 118.700 0.232 0.000 2.658 157 N HA 0.145 4.640 4.740 -0.408 0.000 0.238 157 N C -3.169 172.489 175.510 0.247 0.000 1.495 157 N CA -1.595 51.593 53.050 0.230 0.000 0.883 157 N CB 0.516 39.150 38.487 0.245 0.000 1.463 157 N HN -0.222 nan 8.380 nan 0.000 0.531 158 P HA 0.296 nan 4.420 nan 0.000 0.271 158 P C -2.647 174.675 177.300 0.036 0.000 1.218 158 P CA -0.873 62.281 63.100 0.090 0.000 0.780 158 P CB 0.050 31.764 31.700 0.023 0.000 0.901 159 P HA 0.119 nan 4.420 nan 0.000 0.271 159 P C 0.708 177.893 177.300 -0.191 0.000 1.218 159 P CA -0.100 62.757 63.100 -0.406 0.000 0.780 159 P CB 1.102 32.401 31.700 -0.668 0.000 0.901 160 K N 0.411 120.718 120.400 -0.155 0.000 2.074 160 K HA -0.122 3.954 4.320 -0.408 0.000 0.209 160 K C 0.996 177.540 176.600 -0.093 0.000 1.048 160 K CA 1.434 57.668 56.287 -0.089 0.000 0.926 160 K CB 0.125 32.587 32.500 -0.065 0.000 0.713 160 K HN 0.560 nan 8.250 nan 0.000 0.444 161 E N 0.185 120.310 120.200 -0.125 0.000 2.238 161 E HA 0.238 4.344 4.350 -0.408 0.000 0.267 161 E C -2.696 173.829 176.600 -0.125 0.000 0.887 161 E CA -2.649 53.690 56.400 -0.102 0.000 0.769 161 E CB 2.100 31.750 29.700 -0.082 0.000 1.187 161 E HN -0.136 nan 8.360 nan 0.000 0.416 162 P HA 0.023 nan 4.420 nan 0.000 0.271 162 P C -0.159 177.089 177.300 -0.087 0.000 1.226 162 P CA 0.152 63.199 63.100 -0.088 0.000 0.765 162 P CB 0.356 32.021 31.700 -0.059 0.000 0.835 163 M N -0.007 119.534 119.600 -0.097 0.000 2.360 163 M HA -0.196 4.040 4.480 -0.408 0.000 0.202 163 M C -0.552 175.705 176.300 -0.072 0.000 0.390 163 M CA 1.423 56.683 55.300 -0.068 0.000 0.470 163 M CB -1.825 30.755 32.600 -0.033 0.000 1.637 163 M HN 0.434 nan 8.290 nan 0.000 0.885 164 K N 0.067 120.381 120.400 -0.142 0.000 2.422 164 K HA 0.494 4.569 4.320 -0.408 0.000 0.251 164 K C -0.413 176.053 176.600 -0.223 0.000 0.933 164 K CA -0.885 55.326 56.287 -0.127 0.000 0.798 164 K CB 1.822 34.254 32.500 -0.114 0.000 1.238 164 K HN 0.044 nan 8.250 nan 0.000 0.428 165 D N 1.056 121.376 120.400 -0.134 0.000 2.478 165 D HA -0.068 4.328 4.640 -0.408 0.000 0.234 165 D C 0.559 176.770 176.300 -0.148 0.000 1.154 165 D CA 0.602 54.514 54.000 -0.146 0.000 0.874 165 D CB 0.742 41.252 40.800 -0.483 0.000 1.198 165 D HN 0.326 nan 8.370 nan 0.000 0.455 166 D N 1.991 122.385 120.400 -0.010 0.000 2.103 166 D HA -0.070 4.325 4.640 -0.408 0.000 0.199 166 D C 1.842 178.131 176.300 -0.020 0.000 0.978 166 D CA 0.851 54.845 54.000 -0.009 0.000 0.829 166 D CB 0.038 40.902 40.800 0.106 0.000 0.981 166 D HN 0.393 nan 8.370 nan 0.000 0.464 167 I N 0.416 120.976 120.570 -0.017 0.000 2.333 167 I HA -0.087 3.839 4.170 -0.408 0.000 0.246 167 I C 1.763 177.847 176.117 -0.054 0.000 1.106 167 I CA 0.704 61.986 61.300 -0.029 0.000 1.411 167 I CB -0.446 37.544 38.000 -0.016 0.000 1.082 167 I HN 0.037 nan 8.210 nan 0.000 0.420 168 T N -1.934 112.553 114.554 -0.111 0.000 2.994 168 T HA 0.508 4.613 4.350 -0.408 0.000 0.322 168 T C 0.937 175.582 174.700 -0.091 0.000 1.199 168 T CA -0.042 61.998 62.100 -0.099 0.000 0.945 168 T CB 0.583 69.365 68.868 -0.144 0.000 1.754 168 T HN 0.187 nan 8.240 nan 0.000 0.571 169 G N -0.383 108.377 108.800 -0.066 0.000 4.552 169 G HA2 0.347 4.062 3.960 -0.408 0.000 0.281 169 G HA3 0.347 4.062 3.960 -0.408 0.000 0.281 169 G C -0.265 174.616 174.900 -0.031 0.000 1.037 169 G CA -0.381 44.684 45.100 -0.057 0.000 0.806 169 G HN 0.671 nan 8.290 nan 0.000 0.495 170 E N 1.388 121.576 120.200 -0.021 0.000 2.349 170 E HA 0.300 4.405 4.350 -0.408 0.000 0.265 170 E C -2.138 174.525 176.600 0.105 0.000 1.064 170 E CA -1.745 54.704 56.400 0.082 0.000 0.886 170 E CB 1.441 31.297 29.700 0.261 0.000 1.036 170 E HN 0.082 nan 8.360 nan 0.000 0.413 171 P HA -0.032 nan 4.420 nan 0.000 0.268 171 P C -0.732 176.654 177.300 0.143 0.000 1.208 171 P CA 0.516 63.668 63.100 0.086 0.000 0.777 171 P CB 0.471 32.204 31.700 0.055 0.000 0.875 172 L N 2.144 123.423 121.223 0.093 0.000 2.334 172 L HA 0.596 4.692 4.340 -0.408 0.000 0.270 172 L C 0.452 177.362 176.870 0.066 0.000 1.018 172 L CA -1.104 53.805 54.840 0.115 0.000 0.811 172 L CB 1.047 43.170 42.059 0.107 0.000 1.271 172 L HN 0.297 nan 8.230 nan 0.000 0.443 173 I N -1.545 119.063 120.570 0.062 0.000 2.689 173 I HA 0.546 4.471 4.170 -0.408 0.000 0.299 173 I C -0.465 175.671 176.117 0.032 0.000 1.059 173 I CA -0.963 60.356 61.300 0.033 0.000 1.055 173 I CB 1.680 39.691 38.000 0.018 0.000 1.243 173 I HN 0.392 nan 8.210 nan 0.000 0.425 174 R N 2.854 123.363 120.500 0.015 0.000 2.537 174 R HA 0.385 4.480 4.340 -0.408 0.000 0.280 174 R C -0.038 176.269 176.300 0.011 0.000 1.058 174 R CA -0.425 55.678 56.100 0.007 0.000 1.057 174 R CB 0.414 30.712 30.300 -0.004 0.000 0.973 174 R HN 0.587 nan 8.270 nan 0.000 0.438 175 R N 1.488 121.995 120.500 0.012 0.000 2.390 175 R HA 0.044 4.140 4.340 -0.408 0.000 0.291 175 R C 0.532 176.839 176.300 0.013 0.000 1.070 175 R CA 0.002 56.111 56.100 0.015 0.000 1.014 175 R CB 0.779 31.093 30.300 0.022 0.000 1.007 175 R HN 0.709 nan 8.270 nan 0.000 0.466 176 S N 2.495 118.201 115.700 0.011 0.000 2.407 176 S HA -0.255 3.971 4.470 -0.408 0.000 0.235 176 S C -0.015 174.594 174.600 0.015 0.000 1.036 176 S CA 1.754 59.961 58.200 0.010 0.000 1.013 176 S CB -0.791 62.414 63.200 0.008 0.000 0.820 176 S HN 1.016 nan 8.310 nan 0.000 0.476 177 D N -0.255 120.156 120.400 0.019 0.000 10.707 177 D HA -0.125 4.270 4.640 -0.408 0.000 0.329 177 D C -1.743 174.570 176.300 0.022 0.000 3.123 177 D CA 0.336 54.352 54.000 0.026 0.000 2.734 177 D CB -0.928 39.892 40.800 0.032 0.000 1.209 177 D HN 0.077 nan 8.370 nan 0.000 0.938 178 D N 1.013 121.428 120.400 0.024 0.000 2.341 178 D HA 0.248 4.643 4.640 -0.408 0.000 0.245 178 D C 0.473 176.784 176.300 0.019 0.000 1.106 178 D CA -0.342 53.669 54.000 0.018 0.000 0.905 178 D CB 0.400 41.209 40.800 0.014 0.000 1.202 178 D HN 0.508 nan 8.370 nan 0.000 0.426 179 N N 1.860 120.569 118.700 0.016 0.000 2.355 179 N HA -0.155 4.341 4.740 -0.408 0.000 0.282 179 N C 0.895 176.416 175.510 0.018 0.000 1.374 179 N CA 0.427 53.487 53.050 0.016 0.000 0.929 179 N CB 0.337 38.832 38.487 0.013 0.000 1.278 179 N HN 0.529 nan 8.380 nan 0.000 0.491 180 E N 4.176 124.388 120.200 0.021 0.000 2.023 180 E HA -0.310 3.795 4.350 -0.408 0.000 0.196 180 E C 1.864 178.478 176.600 0.022 0.000 1.003 180 E CA 2.567 58.981 56.400 0.024 0.000 0.809 180 E CB -0.088 29.628 29.700 0.027 0.000 0.755 180 E HN 0.668 nan 8.360 nan 0.000 0.449 181 K N 0.409 120.822 120.400 0.021 0.000 2.107 181 K HA -0.200 3.876 4.320 -0.408 0.000 0.211 181 K C 2.153 178.766 176.600 0.021 0.000 1.049 181 K CA 2.106 58.405 56.287 0.021 0.000 0.927 181 K CB -1.430 31.081 32.500 0.018 0.000 0.714 181 K HN 0.415 nan 8.250 nan 0.000 0.452 182 A N 0.541 123.372 122.820 0.019 0.000 1.897 182 A HA 0.317 4.392 4.320 -0.408 0.000 0.215 182 A C 2.891 180.486 177.584 0.018 0.000 1.181 182 A CA 2.322 54.370 52.037 0.017 0.000 0.620 182 A CB -0.864 18.144 19.000 0.014 0.000 0.821 182 A HN 1.202 nan 8.150 nan 0.000 0.443 183 L N 0.019 121.252 121.223 0.017 0.000 2.012 183 L HA -0.171 3.924 4.340 -0.408 0.000 0.210 183 L C 2.436 179.320 176.870 0.023 0.000 1.073 183 L CA 2.974 57.822 54.840 0.014 0.000 0.748 183 L CB -1.783 40.283 42.059 0.011 0.000 0.891 183 L HN 0.563 nan 8.230 nan 0.000 0.431 184 K N -0.693 119.726 120.400 0.031 0.000 2.057 184 K HA -0.096 3.979 4.320 -0.408 0.000 0.207 184 K C 2.108 178.740 176.600 0.053 0.000 1.049 184 K CA 1.389 57.703 56.287 0.045 0.000 0.931 184 K CB -0.373 32.152 32.500 0.040 0.000 0.714 184 K HN 0.552 nan 8.250 nan 0.000 0.440 185 I N 1.247 121.841 120.570 0.041 0.000 2.286 185 I HA -0.220 3.705 4.170 -0.408 0.000 0.248 185 I C 2.390 178.536 176.117 0.048 0.000 1.115 185 I CA 1.306 62.631 61.300 0.042 0.000 1.392 185 I CB -0.475 37.543 38.000 0.030 0.000 1.065 185 I HN 0.104 nan 8.210 nan 0.000 0.418 186 R N 0.311 120.835 120.500 0.041 0.000 2.090 186 R HA -0.064 4.031 4.340 -0.408 0.000 0.228 186 R C 2.289 178.627 176.300 0.062 0.000 1.110 186 R CA 1.105 57.230 56.100 0.041 0.000 0.973 186 R CB -0.211 30.101 30.300 0.020 0.000 0.869 186 R HN 0.315 nan 8.270 nan 0.000 0.440 187 L N 0.465 121.727 121.223 0.064 0.000 2.093 187 L HA -0.181 3.914 4.340 -0.408 0.000 0.208 187 L C 2.573 179.564 176.870 0.202 0.000 1.085 187 L CA 1.064 55.963 54.840 0.098 0.000 0.755 187 L CB -0.306 41.815 42.059 0.105 0.000 0.904 187 L HN 0.191 nan 8.230 nan 0.000 0.435 188 Q N 0.100 120.006 119.800 0.176 0.000 2.124 188 Q HA -0.145 3.951 4.340 -0.408 0.000 0.202 188 Q C 2.149 178.227 176.000 0.131 0.000 0.977 188 Q CA 1.909 57.819 55.803 0.179 0.000 0.850 188 Q CB -0.251 28.552 28.738 0.108 0.000 0.901 188 Q HN 0.451 nan 8.270 nan 0.000 0.429 189 A N -0.682 122.193 122.820 0.093 0.000 1.902 189 A HA -0.197 3.879 4.320 -0.408 0.000 0.217 189 A C 2.019 179.631 177.584 0.048 0.000 1.181 189 A CA 1.484 53.557 52.037 0.059 0.000 0.623 189 A CB -1.078 17.952 19.000 0.050 0.000 0.818 189 A HN 0.584 nan 8.150 nan 0.000 0.443 190 Y N 0.325 120.592 120.300 -0.056 0.000 2.128 190 Y HA -0.299 4.020 4.550 -0.385 0.000 0.284 190 Y C 2.522 178.350 175.900 -0.121 0.000 1.154 190 Y CA 2.379 60.404 58.100 -0.125 0.000 1.149 190 Y CB -0.453 37.871 38.460 -0.225 0.000 0.976 190 Y HN 0.484 nan 8.280 nan 0.000 0.505 191 H N -0.925 118.104 119.070 -0.068 0.000 2.357 191 H HA -0.104 4.203 4.556 -0.416 0.000 0.301 191 H C 2.174 177.404 175.328 -0.163 0.000 1.082 191 H CA 1.898 57.852 56.048 -0.156 0.000 1.342 191 H CB -0.686 29.086 29.762 0.017 0.000 1.389 191 H HN 0.376 nan 8.280 nan 0.000 0.511 192 T N 0.761 115.328 114.554 0.022 0.000 2.684 192 T HA -0.209 3.897 4.350 -0.408 0.000 0.267 192 T C 2.322 176.978 174.700 -0.073 0.000 1.036 192 T CA 2.246 64.336 62.100 -0.017 0.000 1.148 192 T CB -0.310 68.557 68.868 -0.001 0.000 0.863 192 T HN 0.538 nan 8.240 nan 0.000 0.436 193 Q N 0.547 120.277 119.800 -0.117 0.000 2.245 193 Q HA 0.039 4.134 4.340 -0.408 0.000 0.201 193 Q C 2.170 178.058 176.000 -0.187 0.000 0.955 193 Q CA 1.319 57.042 55.803 -0.134 0.000 0.870 193 Q CB -1.381 27.291 28.738 -0.111 0.000 0.945 193 Q HN 0.664 nan 8.270 nan 0.000 0.461 194 T N 0.450 114.820 114.554 -0.307 0.000 3.044 194 T HA -0.005 4.101 4.350 -0.408 0.000 0.255 194 T C 1.869 176.460 174.700 -0.181 0.000 1.073 194 T CA 1.104 63.001 62.100 -0.337 0.000 1.125 194 T CB -0.418 67.993 68.868 -0.762 0.000 0.908 194 T HN 0.614 nan 8.240 nan 0.000 0.480 195 T N 3.173 117.647 114.554 -0.133 0.000 2.635 195 T HA -0.099 4.007 4.350 -0.408 0.000 0.267 195 T C -0.460 174.200 174.700 -0.066 0.000 1.040 195 T CA 1.500 63.559 62.100 -0.069 0.000 1.156 195 T CB -1.268 67.576 68.868 -0.039 0.000 0.863 195 T HN 0.389 nan 8.240 nan 0.000 0.430 196 P HA 0.019 nan 4.420 nan 0.000 0.220 196 P C 1.623 178.888 177.300 -0.057 0.000 1.148 196 P CA 0.648 63.712 63.100 -0.060 0.000 0.803 196 P CB -0.129 31.530 31.700 -0.068 0.000 0.782 197 L N -0.265 120.916 121.223 -0.071 0.000 2.056 197 L HA -0.086 4.010 4.340 -0.408 0.000 0.207 197 L C 2.320 179.226 176.870 0.060 0.000 1.078 197 L CA 1.615 56.429 54.840 -0.044 0.000 0.749 197 L CB -1.287 40.756 42.059 -0.026 0.000 0.901 197 L HN -0.194 nan 8.230 nan 0.000 0.433 198 I N -0.350 120.226 120.570 0.010 0.000 2.208 198 I HA -0.269 3.657 4.170 -0.408 0.000 0.245 198 I C 2.543 178.596 176.117 -0.106 0.000 1.097 198 I CA 1.285 62.532 61.300 -0.087 0.000 1.363 198 I CB -1.261 36.606 38.000 -0.223 0.000 1.051 198 I HN 0.435 nan 8.210 nan 0.000 0.413 199 E N -0.044 120.117 120.200 -0.065 0.000 2.077 199 E HA -0.264 3.842 4.350 -0.408 0.000 0.193 199 E C 2.257 178.847 176.600 -0.017 0.000 0.989 199 E CA 1.141 57.514 56.400 -0.045 0.000 0.800 199 E CB -0.235 29.447 29.700 -0.031 0.000 0.746 199 E HN 0.468 nan 8.360 nan 0.000 0.452 200 Y N 0.352 120.567 120.300 -0.141 0.000 2.040 200 Y HA -0.326 3.979 4.550 -0.409 0.000 0.275 200 Y C 1.965 177.769 175.900 -0.161 0.000 1.171 200 Y CA 2.084 60.057 58.100 -0.211 0.000 1.123 200 Y CB -0.603 37.624 38.460 -0.387 0.000 0.963 200 Y HN 0.106 nan 8.280 nan 0.000 0.493 201 Y N -0.032 120.275 120.300 0.013 0.000 2.439 201 Y HA -0.060 4.245 4.550 -0.408 0.000 0.292 201 Y C 2.698 178.580 175.900 -0.029 0.000 1.130 201 Y CA 1.198 59.281 58.100 -0.030 0.000 1.254 201 Y CB -0.619 37.919 38.460 0.129 0.000 1.000 201 Y HN 0.120 nan 8.280 nan 0.000 0.554 202 R N 0.719 121.274 120.500 0.092 0.000 2.081 202 R HA -0.176 3.919 4.340 -0.408 0.000 0.235 202 R C 1.772 178.070 176.300 -0.005 0.000 1.131 202 R CA 1.651 57.782 56.100 0.052 0.000 0.960 202 R CB -0.031 30.265 30.300 -0.006 0.000 0.856 202 R HN 0.201 nan 8.270 nan 0.000 0.436 203 K N -0.369 119.984 120.400 -0.078 0.000 2.365 203 K HA -0.010 4.066 4.320 -0.408 0.000 0.199 203 K C 1.871 178.390 176.600 -0.135 0.000 1.045 203 K CA 0.679 56.900 56.287 -0.109 0.000 0.962 203 K CB 0.155 32.571 32.500 -0.139 0.000 0.759 203 K HN 0.047 nan 8.250 nan 0.000 0.469 204 R N -0.368 120.037 120.500 -0.158 0.000 2.299 204 R HA 0.042 4.137 4.340 -0.408 0.000 0.197 204 R C 0.982 177.276 176.300 -0.011 0.000 0.971 204 R CA 0.840 56.877 56.100 -0.106 0.000 1.030 204 R CB 0.179 30.421 30.300 -0.097 0.000 0.932 204 R HN 0.416 nan 8.270 nan 0.000 0.477 205 G N 2.012 110.818 108.800 0.010 0.000 2.155 205 G HA2 -0.271 3.445 3.960 -0.408 0.000 0.257 205 G HA3 -0.271 3.445 3.960 -0.408 0.000 0.257 205 G C 0.669 175.589 174.900 0.035 0.000 0.983 205 G CA 0.683 45.796 45.100 0.022 0.000 0.676 205 G HN 0.541 nan 8.290 nan 0.000 0.528 206 I N -3.068 117.541 120.570 0.065 0.000 4.240 206 I HA 0.414 4.339 4.170 -0.408 0.000 0.331 206 I C 0.637 176.781 176.117 0.044 0.000 1.381 206 I CA -0.644 60.676 61.300 0.033 0.000 1.136 206 I CB 0.310 38.313 38.000 0.005 0.000 1.137 206 I HN 0.209 nan 8.210 nan 0.000 0.411 207 H N 2.865 121.949 119.070 0.024 0.000 2.722 207 H HA 0.448 4.758 4.556 -0.410 0.000 0.328 207 H C -1.142 174.190 175.328 0.007 0.000 1.067 207 H CA 0.210 56.274 56.048 0.027 0.000 1.447 207 H CB 1.189 31.008 29.762 0.094 0.000 1.469 207 H HN 0.282 nan 8.280 nan 0.000 0.544 208 S N 3.734 119.077 115.700 -0.595 0.000 2.647 208 S HA 0.502 4.727 4.470 -0.408 0.000 0.300 208 S C -0.436 173.762 174.600 -0.669 0.000 1.129 208 S CA -0.769 57.081 58.200 -0.583 0.000 1.029 208 S CB 1.652 64.682 63.200 -0.283 0.000 1.007 208 S HN 0.841 nan 8.310 nan 0.000 0.484 209 A N 2.980 125.474 122.820 -0.543 0.000 2.362 209 A HA 0.677 4.752 4.320 -0.408 0.000 0.276 209 A C 0.080 177.551 177.584 -0.188 0.000 1.153 209 A CA -0.546 51.367 52.037 -0.206 0.000 0.813 209 A CB -0.473 18.534 19.000 0.012 0.000 1.081 209 A HN 0.872 nan 8.150 nan 0.000 0.507 210 I N -0.546 119.896 120.570 -0.213 0.000 2.607 210 I HA 0.559 4.484 4.170 -0.408 0.000 0.305 210 I C -0.261 175.755 176.117 -0.169 0.000 0.995 210 I CA -0.846 60.312 61.300 -0.238 0.000 1.148 210 I CB 1.598 39.372 38.000 -0.376 0.000 1.323 210 I HN 0.416 nan 8.210 nan 0.000 0.461 211 D N 4.062 124.383 120.400 -0.131 0.000 2.422 211 D HA 0.404 4.800 4.640 -0.408 0.000 0.227 211 D C 0.781 177.035 176.300 -0.077 0.000 1.190 211 D CA -0.107 53.848 54.000 -0.074 0.000 0.905 211 D CB 1.305 42.074 40.800 -0.050 0.000 1.034 211 D HN 0.771 nan 8.370 nan 0.000 0.507 212 A N 2.838 125.629 122.820 -0.049 0.000 2.235 212 A HA -0.047 4.028 4.320 -0.408 0.000 0.208 212 A C 1.975 179.565 177.584 0.010 0.000 1.172 212 A CA 0.806 52.842 52.037 -0.001 0.000 0.786 212 A CB -0.328 18.746 19.000 0.124 0.000 0.804 212 A HN 0.544 nan 8.150 nan 0.000 0.479 213 S N -0.593 115.102 115.700 -0.009 0.000 2.515 213 S HA -0.029 4.197 4.470 -0.408 0.000 0.231 213 S C 0.989 175.591 174.600 0.003 0.000 0.987 213 S CA 0.122 58.312 58.200 -0.017 0.000 0.936 213 S CB -0.206 62.984 63.200 -0.016 0.000 0.766 213 S HN 0.526 nan 8.310 nan 0.000 0.528 214 Q N 2.279 122.081 119.800 0.004 0.000 2.414 214 Q HA 0.287 4.382 4.340 -0.408 0.000 0.206 214 Q C 0.619 176.637 176.000 0.031 0.000 1.058 214 Q CA 0.262 56.074 55.803 0.015 0.000 1.025 214 Q CB 0.038 28.775 28.738 -0.002 0.000 1.196 214 Q HN 0.573 nan 8.270 nan 0.000 0.586 215 T N -2.557 112.020 114.554 0.039 0.000 2.813 215 T HA 0.130 4.236 4.350 -0.408 0.000 0.297 215 T C -1.831 172.902 174.700 0.054 0.000 1.036 215 T CA -1.375 60.755 62.100 0.050 0.000 1.044 215 T CB 0.272 69.168 68.868 0.048 0.000 0.993 215 T HN 0.202 nan 8.240 nan 0.000 0.535 216 P HA -0.106 nan 4.420 nan 0.000 0.215 216 P C 1.096 178.449 177.300 0.088 0.000 1.157 216 P CA 1.120 64.260 63.100 0.067 0.000 0.874 216 P CB -0.011 31.714 31.700 0.041 0.000 0.790 217 D N -1.229 119.212 120.400 0.069 0.000 2.144 217 D HA -0.088 4.307 4.640 -0.408 0.000 0.200 217 D C 1.993 178.368 176.300 0.125 0.000 0.978 217 D CA 0.920 54.980 54.000 0.100 0.000 0.833 217 D CB -0.700 40.136 40.800 0.059 0.000 0.961 217 D HN 0.001 nan 8.370 nan 0.000 0.470 218 V N 0.570 120.526 119.914 0.070 0.000 2.379 218 V HA -0.167 3.708 4.120 -0.408 0.000 0.245 218 V C 2.640 178.741 176.094 0.012 0.000 1.044 218 V CA 0.788 63.109 62.300 0.034 0.000 1.036 218 V CB -0.304 31.528 31.823 0.015 0.000 0.664 218 V HN 0.037 nan 8.190 nan 0.000 0.453 219 V N -0.143 119.783 119.914 0.021 0.000 2.252 219 V HA -0.323 3.552 4.120 -0.408 0.000 0.249 219 V C 2.215 178.291 176.094 -0.030 0.000 1.056 219 V CA 2.679 64.962 62.300 -0.028 0.000 1.022 219 V CB -0.867 30.962 31.823 0.010 0.000 0.641 219 V HN 0.565 nan 8.190 nan 0.000 0.445 220 F N 1.524 121.433 119.950 -0.069 0.000 2.095 220 F HA -0.201 4.078 4.527 -0.413 0.000 0.298 220 F C 2.277 178.029 175.800 -0.080 0.000 1.104 220 F CA 1.632 59.596 58.000 -0.060 0.000 1.232 220 F CB -0.627 38.363 39.000 -0.017 0.000 0.987 220 F HN 0.067 nan 8.300 nan 0.000 0.475 221 A N -0.285 122.484 122.820 -0.086 0.000 1.930 221 A HA -0.145 3.930 4.320 -0.408 0.000 0.217 221 A C 2.330 179.792 177.584 -0.205 0.000 1.175 221 A CA 1.795 53.730 52.037 -0.169 0.000 0.627 221 A CB -1.386 17.600 19.000 -0.023 0.000 0.815 221 A HN 0.530 nan 8.150 nan 0.000 0.443 222 S N -0.096 115.496 115.700 -0.180 0.000 2.419 222 S HA -0.095 4.131 4.470 -0.408 0.000 0.233 222 S C 1.747 176.158 174.600 -0.315 0.000 1.016 222 S CA 1.439 59.514 58.200 -0.209 0.000 0.974 222 S CB -0.638 62.453 63.200 -0.182 0.000 0.786 222 S HN 0.491 nan 8.310 nan 0.000 0.492 223 I N 1.081 121.397 120.570 -0.423 0.000 2.400 223 I HA -0.017 3.908 4.170 -0.408 0.000 0.248 223 I C 2.351 178.045 176.117 -0.705 0.000 1.109 223 I CA 0.582 61.502 61.300 -0.633 0.000 1.425 223 I CB -0.343 37.247 38.000 -0.683 0.000 1.094 223 I HN 0.241 nan 8.210 nan 0.000 0.425 224 L N 0.870 121.785 121.223 -0.515 0.000 2.013 224 L HA -0.282 3.814 4.340 -0.408 0.000 0.212 224 L C 2.926 179.723 176.870 -0.120 0.000 1.073 224 L CA 1.718 56.423 54.840 -0.226 0.000 0.753 224 L CB -0.991 40.922 42.059 -0.243 0.000 0.890 224 L HN 0.281 nan 8.230 nan 0.000 0.432 225 A N 0.109 122.830 122.820 -0.165 0.000 1.883 225 A HA -0.215 3.861 4.320 -0.408 0.000 0.217 225 A C 2.564 180.088 177.584 -0.101 0.000 1.186 225 A CA 2.025 53.998 52.037 -0.106 0.000 0.624 225 A CB -0.804 18.130 19.000 -0.111 0.000 0.822 225 A HN 0.436 nan 8.150 nan 0.000 0.444 226 A N -1.145 121.565 122.820 -0.182 0.000 1.908 226 A HA -0.049 4.026 4.320 -0.408 0.000 0.218 226 A C 1.924 179.502 177.584 -0.011 0.000 1.181 226 A CA 1.740 53.684 52.037 -0.155 0.000 0.627 226 A CB -0.724 18.115 19.000 -0.269 0.000 0.818 226 A HN 0.452 nan 8.150 nan 0.000 0.445 227 F N 1.103 120.965 119.950 -0.147 0.000 2.234 227 F HA -0.106 4.179 4.527 -0.404 0.000 0.299 227 F C 2.949 178.684 175.800 -0.109 0.000 1.087 227 F CA 0.887 58.780 58.000 -0.179 0.000 1.340 227 F CB -0.986 37.842 39.000 -0.287 0.000 1.031 227 F HN 0.407 nan 8.300 nan 0.000 0.500 228 S N -0.612 115.173 115.700 0.140 0.000 2.371 228 S HA -0.169 4.056 4.470 -0.408 0.000 0.224 228 S C 2.223 176.842 174.600 0.032 0.000 1.029 228 S CA 1.208 59.456 58.200 0.080 0.000 0.978 228 S CB -0.681 62.560 63.200 0.067 0.000 0.833 228 S HN 0.183 nan 8.310 nan 0.000 0.466 229 K N 1.594 122.003 120.400 0.015 0.000 2.103 229 K HA 0.129 4.204 4.320 -0.408 0.000 0.207 229 K C 2.196 178.793 176.600 -0.005 0.000 1.048 229 K CA 1.295 57.579 56.287 -0.004 0.000 0.930 229 K CB -1.297 31.189 32.500 -0.022 0.000 0.716 229 K HN 0.706 nan 8.250 nan 0.000 0.444 230 A N -0.268 122.553 122.820 0.001 0.000 2.195 230 A HA 0.070 4.145 4.320 -0.408 0.000 0.210 230 A C 1.945 179.505 177.584 -0.040 0.000 1.165 230 A CA 1.274 53.300 52.037 -0.018 0.000 0.806 230 A CB -0.250 18.743 19.000 -0.011 0.000 0.847 230 A HN 0.674 nan 8.150 nan 0.000 0.482 231 T N -4.141 110.392 114.554 -0.035 0.000 3.092 231 T HA 0.230 4.335 4.350 -0.408 0.000 0.258 231 T C 0.636 175.324 174.700 -0.021 0.000 1.031 231 T CA -0.177 61.895 62.100 -0.046 0.000 0.925 231 T CB -1.177 67.653 68.868 -0.063 0.000 1.036 231 T HN 0.226 nan 8.240 nan 0.000 0.544 232 C N 0.000 119.293 119.300 -0.012 0.000 2.653 232 C HA 0.000 4.215 4.460 -0.408 0.000 0.325 232 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 232 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 232 C HN 0.000 nan 8.230 nan 0.000 0.568