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 3eyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVRLVESGGG VVQPGGSLRL ScEGSGFKFG DHGIHWVRQA PGEGLQWLTV DATA SEQUENCE ISSDGTDERY TDSVKGRFTI SRDNSKNTMS LQMNNLRPED MGLYYcARDG DATA SEQUENCE KcGGGRcYSG LLDYWGQGTM VTVSSASFKG PSVFPLAPSX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 V N 3.733 123.593 119.914 -0.091 0.000 2.450 2 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 2 V C -0.098 175.907 176.094 -0.149 0.000 1.019 2 V CA 0.711 62.886 62.300 -0.209 0.000 1.062 2 V CB 0.379 31.730 31.823 -0.788 0.000 0.979 2 V HN 0.218 nan 8.190 nan 0.000 0.477 3 R N 5.459 125.984 120.500 0.043 0.000 2.795 3 R HA 0.800 5.140 4.340 -0.000 0.000 0.275 3 R C -1.546 174.865 176.300 0.184 0.000 0.981 3 R CA -0.956 55.196 56.100 0.086 0.000 0.917 3 R CB 2.372 32.720 30.300 0.079 0.000 1.202 3 R HN 0.493 nan 8.270 nan 0.000 0.469 4 L N 1.641 122.958 121.223 0.157 0.000 2.436 4 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 4 L C -1.073 175.880 176.870 0.138 0.000 0.974 4 L CA -1.109 53.837 54.840 0.176 0.000 0.826 4 L CB 2.453 44.612 42.059 0.167 0.000 1.291 4 L HN 0.287 nan 8.230 nan 0.000 0.406 5 V N 1.249 121.232 119.914 0.116 0.000 2.577 5 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 5 V C -0.574 175.591 176.094 0.118 0.000 1.042 5 V CA -0.760 61.604 62.300 0.107 0.000 0.872 5 V CB 1.962 33.831 31.823 0.075 0.000 0.998 5 V HN 0.676 nan 8.190 nan 0.000 0.423 6 E N 2.199 122.489 120.200 0.151 0.000 2.248 6 E HA 0.834 5.184 4.350 -0.000 0.000 0.272 6 E C -0.326 176.366 176.600 0.153 0.000 1.008 6 E CA -0.328 56.197 56.400 0.209 0.000 0.856 6 E CB 1.892 31.772 29.700 0.301 0.000 1.120 6 E HN 0.918 nan 8.360 nan 0.000 0.397 7 S N -0.453 115.337 115.700 0.150 0.000 2.615 7 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 7 S C 0.508 175.129 174.600 0.035 0.000 1.161 7 S CA -0.589 57.655 58.200 0.074 0.000 0.817 7 S CB 1.508 64.739 63.200 0.052 0.000 1.131 7 S HN 0.942 nan 8.310 nan 0.000 0.467 8 G N -0.439 108.357 108.800 -0.007 0.000 2.176 8 G HA2 0.027 3.987 3.960 -0.000 0.000 0.232 8 G HA3 0.027 3.987 3.960 -0.000 0.000 0.232 8 G C 0.537 175.380 174.900 -0.095 0.000 0.986 8 G CA 0.026 45.096 45.100 -0.051 0.000 0.643 8 G HN 1.499 nan 8.290 nan 0.000 0.522 9 G N -0.323 108.426 108.800 -0.085 0.000 2.539 9 G HA2 0.756 4.716 3.960 -0.000 0.000 0.258 9 G HA3 0.756 4.716 3.960 -0.000 0.000 0.258 9 G C 0.534 175.396 174.900 -0.063 0.000 1.202 9 G CA 0.702 45.733 45.100 -0.114 0.000 0.851 9 G HN 1.547 nan 8.290 nan 0.000 0.556 10 G N -1.647 107.118 108.800 -0.057 0.000 2.435 10 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 10 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 10 G C -1.626 173.290 174.900 0.028 0.000 1.240 10 G CA -0.233 44.866 45.100 -0.002 0.000 0.872 10 G HN 0.992 nan 8.290 nan 0.000 0.480 11 V N 0.616 120.591 119.914 0.102 0.000 2.483 11 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 11 V C 0.372 176.556 176.094 0.151 0.000 1.035 11 V CA -0.280 62.125 62.300 0.176 0.000 0.896 11 V CB 0.887 32.919 31.823 0.348 0.000 0.986 11 V HN 1.411 nan 8.190 nan 0.000 0.447 12 V N 1.682 121.680 119.914 0.140 0.000 3.206 12 V HA 0.625 4.745 4.120 -0.000 0.000 0.305 12 V C -0.885 175.272 176.094 0.105 0.000 1.257 12 V CA -0.894 61.461 62.300 0.091 0.000 1.057 12 V CB 1.960 33.800 31.823 0.029 0.000 1.075 12 V HN 0.779 nan 8.190 nan 0.000 0.443 13 Q N 0.840 120.680 119.800 0.067 0.000 2.227 13 Q HA 0.494 4.834 4.340 -0.000 0.000 0.245 13 Q C -2.574 173.449 176.000 0.038 0.000 0.926 13 Q CA -2.023 53.812 55.803 0.052 0.000 0.895 13 Q CB 1.854 30.611 28.738 0.032 0.000 1.230 13 Q HN 0.597 nan 8.270 nan 0.000 0.450 14 P HA -0.029 nan 4.420 nan 0.000 0.262 14 P C 0.109 177.422 177.300 0.022 0.000 1.199 14 P CA 1.128 64.246 63.100 0.031 0.000 0.763 14 P CB 0.357 32.071 31.700 0.023 0.000 0.790 15 G N 2.198 111.013 108.800 0.025 0.000 2.213 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 15 G C 0.669 175.576 174.900 0.011 0.000 0.992 15 G CA -0.206 44.904 45.100 0.017 0.000 0.632 15 G HN 0.852 nan 8.290 nan 0.000 0.511 16 G N 0.014 108.820 108.800 0.011 0.000 2.611 16 G HA2 0.635 4.595 3.960 -0.000 0.000 0.273 16 G HA3 0.635 4.595 3.960 -0.000 0.000 0.273 16 G C 0.409 175.299 174.900 -0.016 0.000 1.305 16 G CA 1.191 46.290 45.100 -0.002 0.000 1.010 16 G HN 1.792 nan 8.290 nan 0.000 0.509 17 S N -1.773 113.905 115.700 -0.037 0.000 2.627 17 S HA 0.806 5.276 4.470 -0.000 0.000 0.283 17 S C -1.088 173.449 174.600 -0.105 0.000 1.127 17 S CA -0.795 57.364 58.200 -0.068 0.000 0.863 17 S CB 2.020 65.188 63.200 -0.054 0.000 1.121 17 S HN 0.736 nan 8.310 nan 0.000 0.479 18 L N 0.519 121.643 121.223 -0.164 0.000 2.556 18 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 18 L C -1.041 175.684 176.870 -0.240 0.000 0.955 18 L CA -0.528 54.189 54.840 -0.205 0.000 0.850 18 L CB 2.333 44.226 42.059 -0.277 0.000 1.398 18 L HN 0.924 nan 8.230 nan 0.000 0.412 19 R N 3.457 123.838 120.500 -0.199 0.000 2.451 19 R HA 0.667 5.007 4.340 -0.000 0.000 0.307 19 R C -1.815 174.375 176.300 -0.185 0.000 0.965 19 R CA -0.525 55.465 56.100 -0.184 0.000 0.865 19 R CB 1.117 31.354 30.300 -0.105 0.000 1.174 19 R HN 0.565 nan 8.270 nan 0.000 0.455 20 L N 2.296 123.370 121.223 -0.250 0.000 2.334 20 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 20 L C -0.144 176.746 176.870 0.033 0.000 1.036 20 L CA -0.709 54.008 54.840 -0.204 0.000 0.807 20 L CB 2.129 43.857 42.059 -0.552 0.000 1.231 20 L HN 0.628 nan 8.230 nan 0.000 0.438 21 S N 0.469 116.272 115.700 0.172 0.000 2.570 21 S HA 0.528 4.997 4.470 -0.000 0.000 0.286 21 S C -1.348 173.465 174.600 0.354 0.000 1.099 21 S CA -0.536 57.817 58.200 0.255 0.000 0.913 21 S CB 2.194 65.464 63.200 0.116 0.000 1.085 21 S HN 0.708 nan 8.310 nan 0.000 0.480 22 c N 2.538 121.307 118.600 0.281 0.000 2.482 22 c HA 0.762 5.331 4.570 -0.000 0.000 0.317 22 c C -0.834 173.317 174.090 0.100 0.000 1.197 22 c CA -0.445 55.977 56.329 0.156 0.000 1.432 22 c CB 0.415 42.911 42.510 -0.023 0.000 2.062 22 c HN 1.049 nan 8.230 nan 0.000 0.471 23 E N 3.762 123.997 120.200 0.059 0.000 2.185 23 E HA 0.611 4.961 4.350 -0.000 0.000 0.261 23 E C 0.056 176.655 176.600 -0.001 0.000 0.879 23 E CA -0.217 56.151 56.400 -0.053 0.000 0.756 23 E CB 1.416 31.080 29.700 -0.060 0.000 1.152 23 E HN 0.981 nan 8.360 nan 0.000 0.416 24 G N 2.061 110.807 108.800 -0.090 0.000 2.425 24 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 24 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 24 G C -0.801 173.993 174.900 -0.176 0.000 1.159 24 G CA -0.169 44.976 45.100 0.074 0.000 0.865 24 G HN 0.651 nan 8.290 nan 0.000 0.515 25 S N -1.054 114.626 115.700 -0.033 0.000 2.542 25 S HA 0.618 5.088 4.470 -0.000 0.000 0.276 25 S C 0.239 174.921 174.600 0.137 0.000 1.148 25 S CA 0.376 58.532 58.200 -0.073 0.000 0.886 25 S CB 1.376 64.556 63.200 -0.033 0.000 1.109 25 S HN 2.523 nan 8.310 nan 0.000 0.458 26 G N 0.811 109.665 108.800 0.089 0.000 2.168 26 G HA2 0.102 4.062 3.960 -0.000 0.000 0.197 26 G HA3 0.102 4.062 3.960 -0.000 0.000 0.197 26 G C -0.247 174.841 174.900 0.313 0.000 0.997 26 G CA 0.401 45.608 45.100 0.178 0.000 0.658 26 G HN 2.147 nan 8.290 nan 0.000 0.513 27 F N -2.143 117.817 119.950 0.016 0.000 2.807 27 F HA 0.697 5.223 4.527 -0.001 0.000 0.316 27 F C -0.514 175.358 175.800 0.120 0.000 1.162 27 F CA -1.761 56.273 58.000 0.056 0.000 0.910 27 F CB 0.836 39.854 39.000 0.029 0.000 1.314 27 F HN 0.068 nan 8.300 nan 0.000 0.454 28 K N 2.196 122.714 120.400 0.197 0.000 2.237 28 K HA 0.141 4.461 4.320 -0.000 0.000 0.283 28 K C 0.510 177.207 176.600 0.161 0.000 1.080 28 K CA -0.304 56.049 56.287 0.110 0.000 0.965 28 K CB -0.176 32.401 32.500 0.128 0.000 1.098 28 K HN 0.684 nan 8.250 nan 0.000 0.434 29 F N 3.341 123.134 119.950 -0.262 0.000 2.087 29 F HA -0.178 4.349 4.527 0.000 0.000 0.299 29 F C 1.899 177.739 175.800 0.068 0.000 1.100 29 F CA 2.543 60.417 58.000 -0.210 0.000 1.226 29 F CB -0.322 38.527 39.000 -0.252 0.000 0.983 29 F HN 0.710 nan 8.300 nan 0.000 0.479 30 G N -1.507 107.368 108.800 0.125 0.000 2.776 30 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 30 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 30 G C 1.106 175.995 174.900 -0.017 0.000 1.145 30 G CA 0.692 45.812 45.100 0.035 0.000 0.791 30 G HN 0.281 nan 8.290 nan 0.000 0.530 31 D N -0.274 120.132 120.400 0.011 0.000 2.348 31 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 31 D C 0.093 176.184 176.300 -0.350 0.000 0.998 31 D CA 0.413 54.323 54.000 -0.150 0.000 0.873 31 D CB 0.293 40.994 40.800 -0.166 0.000 0.925 31 D HN 0.421 nan 8.370 nan 0.000 0.524 32 H N -1.800 117.255 119.070 -0.025 0.000 2.821 32 H HA 0.605 5.161 4.556 0.000 0.000 0.373 32 H C 0.564 175.816 175.328 -0.126 0.000 1.165 32 H CA -0.870 55.150 56.048 -0.047 0.000 1.154 32 H CB 1.613 31.369 29.762 -0.009 0.000 1.765 32 H HN -0.155 nan 8.280 nan 0.000 0.549 33 G N 1.181 110.025 108.800 0.073 0.000 2.539 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.258 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.258 33 G C -0.657 174.241 174.900 -0.002 0.000 1.202 33 G CA -0.373 44.748 45.100 0.035 0.000 0.851 33 G HN 0.438 nan 8.290 nan 0.000 0.556 34 I N 0.785 121.299 120.570 -0.094 0.000 2.545 34 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 34 I C -0.267 175.722 176.117 -0.214 0.000 1.040 34 I CA -0.655 60.563 61.300 -0.137 0.000 1.068 34 I CB 1.808 39.697 38.000 -0.184 0.000 1.251 34 I HN 0.487 nan 8.210 nan 0.000 0.424 35 H N 3.072 122.023 119.070 -0.199 0.000 2.595 35 H HA 0.408 4.964 4.556 -0.001 0.000 0.346 35 H C -1.434 173.677 175.328 -0.362 0.000 1.181 35 H CA -0.350 55.595 56.048 -0.170 0.000 1.242 35 H CB 2.367 32.090 29.762 -0.064 0.000 1.652 35 H HN 0.499 nan 8.280 nan 0.000 0.548 36 W N 0.739 122.023 121.300 -0.028 0.000 2.739 36 W HA 0.472 5.132 4.660 -0.000 0.000 0.331 36 W C -0.994 175.481 176.519 -0.073 0.000 1.049 36 W CA -0.467 56.877 57.345 -0.002 0.000 1.234 36 W CB 1.763 31.253 29.460 0.050 0.000 1.404 36 W HN 0.133 nan 8.180 nan 0.000 0.477 37 V N 3.601 123.718 119.914 0.340 0.000 2.789 37 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 37 V C -0.501 175.769 176.094 0.293 0.000 1.073 37 V CA -1.272 61.202 62.300 0.290 0.000 0.921 37 V CB 2.026 34.059 31.823 0.350 0.000 1.009 37 V HN 0.542 nan 8.190 nan 0.000 0.426 38 R N 3.043 123.597 120.500 0.089 0.000 2.740 38 R HA 0.710 5.050 4.340 -0.000 0.000 0.282 38 R C -1.073 175.255 176.300 0.046 0.000 0.969 38 R CA -0.624 55.382 56.100 -0.156 0.000 0.918 38 R CB 2.038 32.005 30.300 -0.555 0.000 1.175 38 R HN 0.792 nan 8.270 nan 0.000 0.464 39 Q N 2.953 122.770 119.800 0.027 0.000 2.303 39 Q HA 0.476 4.815 4.340 -0.000 0.000 0.267 39 Q C -1.606 174.426 176.000 0.053 0.000 1.011 39 Q CA -0.607 55.261 55.803 0.109 0.000 0.740 39 Q CB 2.012 30.898 28.738 0.246 0.000 1.250 39 Q HN 0.788 nan 8.270 nan 0.000 0.458 40 A N 5.245 128.099 122.820 0.056 0.000 2.371 40 A HA 0.526 4.846 4.320 -0.000 0.000 0.257 40 A C -2.224 175.404 177.584 0.074 0.000 1.089 40 A CA -1.329 50.746 52.037 0.064 0.000 0.794 40 A CB -0.034 19.004 19.000 0.063 0.000 1.029 40 A HN 0.672 nan 8.150 nan 0.000 0.488 41 P HA 0.048 nan 4.420 nan 0.000 0.258 41 P C 0.826 178.169 177.300 0.072 0.000 1.187 41 P CA 1.778 64.926 63.100 0.079 0.000 0.767 41 P CB 0.218 31.972 31.700 0.091 0.000 0.770 42 G N 1.767 110.608 108.800 0.067 0.000 2.148 42 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 42 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 42 G C 0.069 175.002 174.900 0.054 0.000 0.981 42 G CA -0.036 45.099 45.100 0.058 0.000 0.670 42 G HN 0.556 nan 8.290 nan 0.000 0.528 43 E N -0.645 119.591 120.200 0.060 0.000 2.370 43 E HA 0.708 5.058 4.350 -0.000 0.000 0.259 43 E C 1.090 177.728 176.600 0.064 0.000 0.947 43 E CA 0.109 56.544 56.400 0.058 0.000 0.809 43 E CB 1.022 30.758 29.700 0.059 0.000 1.300 43 E HN 0.352 nan 8.360 nan 0.000 0.419 44 G N -0.192 108.645 108.800 0.061 0.000 2.531 44 G HA2 0.474 4.433 3.960 -0.000 0.000 0.253 44 G HA3 0.474 4.433 3.960 -0.000 0.000 0.253 44 G C -0.375 174.582 174.900 0.095 0.000 1.439 44 G CA -0.463 44.676 45.100 0.064 0.000 1.056 44 G HN 0.260 nan 8.290 nan 0.000 0.555 45 L N -0.197 121.089 121.223 0.105 0.000 2.325 45 L HA 0.523 4.862 4.340 -0.000 0.000 0.279 45 L C 0.047 177.016 176.870 0.165 0.000 1.054 45 L CA -0.411 54.526 54.840 0.161 0.000 0.804 45 L CB 1.658 43.825 42.059 0.179 0.000 1.200 45 L HN 0.475 nan 8.230 nan 0.000 0.436 46 Q N 1.460 121.374 119.800 0.189 0.000 2.331 46 Q HA 0.242 4.582 4.340 -0.000 0.000 0.272 46 Q C -1.772 174.387 176.000 0.265 0.000 1.062 46 Q CA -0.759 55.161 55.803 0.195 0.000 0.806 46 Q CB 2.479 31.294 28.738 0.128 0.000 1.312 46 Q HN 0.588 nan 8.270 nan 0.000 0.431 47 W N 4.550 125.907 121.300 0.094 0.000 2.251 47 W HA 0.304 4.964 4.660 0.000 0.000 0.329 47 W C -0.768 175.824 176.519 0.121 0.000 1.234 47 W CA -0.144 57.266 57.345 0.108 0.000 1.228 47 W CB 0.811 30.316 29.460 0.076 0.000 1.135 47 W HN 0.776 nan 8.180 nan 0.000 0.576 48 L N 2.972 123.853 121.223 -0.570 0.000 2.588 48 L HA 0.400 4.740 4.340 -0.000 0.000 0.194 48 L C 0.768 177.043 176.870 -0.992 0.000 1.070 48 L CA 0.946 55.495 54.840 -0.486 0.000 0.852 48 L CB -0.158 41.846 42.059 -0.091 0.000 1.199 48 L HN 0.519 nan 8.230 nan 0.000 0.486 49 T N -2.021 111.750 114.554 -1.305 0.000 2.733 49 T HA 0.592 4.941 4.350 -0.000 0.000 0.312 49 T C -2.115 172.229 174.700 -0.592 0.000 1.590 49 T CA -0.212 61.282 62.100 -1.009 0.000 1.005 49 T CB 1.149 69.824 68.868 -0.321 0.000 1.528 49 T HN -0.162 nan 8.240 nan 0.000 0.496 50 V N 2.608 122.327 119.914 -0.325 0.000 3.087 50 V HA 0.853 4.973 4.120 -0.000 0.000 0.306 50 V C -1.465 174.525 176.094 -0.172 0.000 1.187 50 V CA -0.704 61.432 62.300 -0.272 0.000 0.999 50 V CB 1.959 33.487 31.823 -0.491 0.000 1.049 50 V HN 0.956 nan 8.190 nan 0.000 0.431 51 I N 3.598 124.133 120.570 -0.058 0.000 2.785 51 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 51 I C 0.322 176.541 176.117 0.169 0.000 1.069 51 I CA -0.194 61.139 61.300 0.056 0.000 1.045 51 I CB 2.497 40.525 38.000 0.045 0.000 1.236 51 I HN 0.893 nan 8.210 nan 0.000 0.429 52 S N 3.303 119.090 115.700 0.145 0.000 2.614 52 S HA 0.149 4.618 4.470 -0.000 0.000 0.265 52 S C 1.265 175.806 174.600 -0.098 0.000 1.303 52 S CA 0.087 58.229 58.200 -0.097 0.000 1.000 52 S CB 1.449 64.444 63.200 -0.341 0.000 0.935 52 S HN 0.817 nan 8.310 nan 0.000 0.551 53 S N 1.017 116.619 115.700 -0.163 0.000 2.380 53 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 53 S C 1.262 175.813 174.600 -0.082 0.000 1.043 53 S CA 1.637 59.763 58.200 -0.123 0.000 1.038 53 S CB -1.130 61.985 63.200 -0.142 0.000 0.872 53 S HN 0.951 nan 8.310 nan 0.000 0.456 54 D N 0.279 120.628 120.400 -0.085 0.000 2.305 54 D HA 0.259 4.899 4.640 -0.000 0.000 0.206 54 D C 1.555 177.848 176.300 -0.012 0.000 0.974 54 D CA 0.841 54.815 54.000 -0.045 0.000 0.871 54 D CB -0.833 39.932 40.800 -0.058 0.000 0.947 54 D HN 0.745 nan 8.370 nan 0.000 0.516 55 G N -0.377 108.416 108.800 -0.012 0.000 2.175 55 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 55 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 55 G C 1.142 176.061 174.900 0.032 0.000 0.982 55 G CA 0.973 46.089 45.100 0.026 0.000 0.641 55 G HN 0.618 nan 8.290 nan 0.000 0.527 56 T N -3.063 111.497 114.554 0.009 0.000 3.009 56 T HA 0.322 4.672 4.350 -0.000 0.000 0.258 56 T C 0.663 175.385 174.700 0.038 0.000 1.063 56 T CA 1.364 63.476 62.100 0.019 0.000 1.139 56 T CB 0.567 69.435 68.868 -0.000 0.000 0.890 56 T HN 0.319 nan 8.240 nan 0.000 0.471 57 D N 0.642 121.064 120.400 0.037 0.000 2.342 57 D HA 0.526 5.166 4.640 -0.000 0.000 0.243 57 D C -1.125 175.259 176.300 0.140 0.000 1.019 57 D CA -0.639 53.421 54.000 0.099 0.000 0.864 57 D CB 1.796 42.677 40.800 0.135 0.000 1.315 57 D HN 0.439 nan 8.370 nan 0.000 0.468 58 E N 1.667 121.925 120.200 0.097 0.000 2.366 58 E HA 0.614 4.963 4.350 -0.000 0.000 0.278 58 E C -0.810 175.710 176.600 -0.134 0.000 0.923 58 E CA -1.099 55.264 56.400 -0.061 0.000 0.761 58 E CB 2.068 31.686 29.700 -0.137 0.000 1.231 58 E HN 0.133 nan 8.360 nan 0.000 0.443 59 R N 1.440 121.751 120.500 -0.314 0.000 2.744 59 R HA 0.570 4.910 4.340 -0.000 0.000 0.279 59 R C -1.407 174.690 176.300 -0.339 0.000 0.977 59 R CA -0.893 55.133 56.100 -0.124 0.000 0.906 59 R CB 1.273 31.630 30.300 0.094 0.000 1.197 59 R HN 0.586 nan 8.270 nan 0.000 0.463 60 Y N -1.200 119.185 120.300 0.140 0.000 2.581 60 Y HA 0.344 4.894 4.550 0.000 0.000 0.345 60 Y C 0.747 176.713 175.900 0.109 0.000 1.036 60 Y CA -0.681 57.423 58.100 0.008 0.000 1.042 60 Y CB 2.243 40.696 38.460 -0.011 0.000 1.289 60 Y HN 0.453 nan 8.280 nan 0.000 0.471 61 T N 0.470 115.137 114.554 0.189 0.000 2.882 61 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 61 T C 0.758 175.524 174.700 0.110 0.000 1.014 61 T CA -0.378 61.860 62.100 0.230 0.000 1.049 61 T CB 0.462 69.452 68.868 0.203 0.000 1.001 61 T HN 0.683 nan 8.240 nan 0.000 0.525 62 D N 1.702 122.159 120.400 0.095 0.000 2.126 62 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 62 D C 2.297 178.585 176.300 -0.021 0.000 1.001 62 D CA 1.888 55.912 54.000 0.040 0.000 0.841 62 D CB -0.718 40.107 40.800 0.042 0.000 0.949 62 D HN 0.636 nan 8.370 nan 0.000 0.446 63 S N -0.076 115.604 115.700 -0.032 0.000 2.428 63 S HA -0.174 4.296 4.470 -0.000 0.000 0.240 63 S C 2.020 176.500 174.600 -0.199 0.000 1.036 63 S CA 1.573 59.723 58.200 -0.083 0.000 1.009 63 S CB -0.369 62.795 63.200 -0.060 0.000 0.803 63 S HN 0.401 nan 8.310 nan 0.000 0.486 64 V N -1.870 117.877 119.914 -0.280 0.000 3.432 64 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 64 V C -0.117 175.715 176.094 -0.437 0.000 1.464 64 V CA -0.765 61.202 62.300 -0.555 0.000 1.046 64 V CB -0.302 30.811 31.823 -1.183 0.000 0.887 64 V HN 0.270 nan 8.190 nan 0.000 0.441 65 K N 1.710 121.955 120.400 -0.257 0.000 2.368 65 K HA 0.599 4.918 4.320 -0.000 0.000 0.282 65 K C 1.125 177.591 176.600 -0.224 0.000 1.035 65 K CA 0.395 56.513 56.287 -0.282 0.000 0.973 65 K CB 0.830 33.252 32.500 -0.129 0.000 0.957 65 K HN 0.615 nan 8.250 nan 0.000 0.474 66 G N 2.767 111.417 108.800 -0.249 0.000 2.259 66 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 66 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 66 G C 1.083 175.920 174.900 -0.104 0.000 1.001 66 G CA 0.020 45.034 45.100 -0.144 0.000 0.627 66 G HN 0.625 nan 8.290 nan 0.000 0.501 67 R N -1.012 119.417 120.500 -0.117 0.000 2.103 67 R HA 0.412 4.752 4.340 -0.000 0.000 0.212 67 R C 0.268 176.732 176.300 0.274 0.000 1.107 67 R CA 0.581 56.706 56.100 0.042 0.000 1.025 67 R CB 0.146 30.432 30.300 -0.024 0.000 0.929 67 R HN 0.242 nan 8.270 nan 0.000 0.456 68 F N 1.019 120.865 119.950 -0.175 0.000 2.450 68 F HA 0.362 4.889 4.527 -0.001 0.000 0.332 68 F C 0.426 176.113 175.800 -0.190 0.000 1.093 68 F CA -1.670 56.247 58.000 -0.137 0.000 1.003 68 F CB 1.725 40.691 39.000 -0.057 0.000 1.151 68 F HN -0.138 nan 8.300 nan 0.000 0.474 69 T N 1.487 116.129 114.554 0.147 0.000 2.928 69 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 69 T C -0.816 174.049 174.700 0.275 0.000 1.000 69 T CA -0.599 61.612 62.100 0.185 0.000 0.989 69 T CB 1.377 70.291 68.868 0.076 0.000 1.005 69 T HN 0.582 nan 8.240 nan 0.000 0.442 70 I N 3.544 124.383 120.570 0.448 0.000 2.428 70 I HA 0.706 4.875 4.170 -0.000 0.000 0.296 70 I C -0.135 176.116 176.117 0.224 0.000 0.985 70 I CA -0.048 61.433 61.300 0.301 0.000 1.260 70 I CB 1.349 39.510 38.000 0.267 0.000 1.389 70 I HN 1.103 nan 8.210 nan 0.000 0.484 71 S N 6.883 122.697 115.700 0.191 0.000 2.625 71 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 71 S C -1.006 173.693 174.600 0.165 0.000 1.161 71 S CA -1.044 57.248 58.200 0.153 0.000 0.820 71 S CB 2.145 65.419 63.200 0.124 0.000 1.137 71 S HN 0.893 nan 8.310 nan 0.000 0.470 72 R N -0.319 120.269 120.500 0.147 0.000 2.764 72 R HA 0.723 5.063 4.340 -0.000 0.000 0.270 72 R C -2.264 174.122 176.300 0.142 0.000 1.014 72 R CA -0.719 55.491 56.100 0.184 0.000 0.904 72 R CB 1.368 31.809 30.300 0.235 0.000 1.236 72 R HN 0.652 nan 8.270 nan 0.000 0.466 73 D N 0.389 120.874 120.400 0.141 0.000 2.400 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.272 73 D C -0.200 176.143 176.300 0.071 0.000 1.220 73 D CA -0.570 53.475 54.000 0.076 0.000 0.897 73 D CB 0.637 41.451 40.800 0.024 0.000 1.134 73 D HN 0.537 nan 8.370 nan 0.000 0.507 74 N N 0.654 119.443 118.700 0.149 0.000 2.247 74 N HA -0.173 4.567 4.740 -0.000 0.000 0.189 74 N C 1.286 176.821 175.510 0.041 0.000 1.009 74 N CA 1.059 54.219 53.050 0.183 0.000 0.872 74 N CB 0.019 38.615 38.487 0.181 0.000 0.980 74 N HN 0.379 nan 8.380 nan 0.000 0.436 75 S N 0.223 115.928 115.700 0.008 0.000 2.442 75 S HA -0.042 4.427 4.470 -0.000 0.000 0.236 75 S C 1.509 176.067 174.600 -0.069 0.000 1.007 75 S CA 0.971 59.157 58.200 -0.023 0.000 0.965 75 S CB 0.122 63.313 63.200 -0.015 0.000 0.773 75 S HN 0.342 nan 8.310 nan 0.000 0.504 76 K N 0.591 120.924 120.400 -0.111 0.000 2.469 76 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 76 K C -0.610 175.795 176.600 -0.325 0.000 1.047 76 K CA -0.195 55.991 56.287 -0.169 0.000 1.072 76 K CB 0.060 32.486 32.500 -0.124 0.000 0.863 76 K HN 0.296 nan 8.250 nan 0.000 0.530 77 N N 1.006 119.403 118.700 -0.505 0.000 2.738 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 77 N C -1.358 173.255 175.510 -1.497 0.000 1.047 77 N CA 0.639 53.009 53.050 -1.133 0.000 0.707 77 N CB -0.752 37.326 38.487 -0.681 0.000 0.937 77 N HN 0.065 nan 8.380 nan 0.000 0.545 78 T N 0.467 114.360 114.554 -1.101 0.000 2.952 78 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 78 T C -0.432 174.308 174.700 0.066 0.000 1.064 78 T CA -0.748 61.088 62.100 -0.440 0.000 1.008 78 T CB 1.787 70.530 68.868 -0.208 0.000 1.078 78 T HN 0.272 nan 8.240 nan 0.000 0.459 79 M N 0.599 120.334 119.600 0.226 0.000 2.619 79 M HA 0.923 5.403 4.480 -0.000 0.000 0.297 79 M C -0.411 176.055 176.300 0.276 0.000 1.229 79 M CA -0.809 54.667 55.300 0.293 0.000 0.860 79 M CB 2.044 34.850 32.600 0.344 0.000 1.741 79 M HN 0.423 nan 8.290 nan 0.000 0.462 80 S N 1.012 116.871 115.700 0.265 0.000 2.627 80 S HA 0.923 5.393 4.470 -0.000 0.000 0.283 80 S C -2.088 172.645 174.600 0.223 0.000 1.127 80 S CA -0.692 57.649 58.200 0.235 0.000 0.863 80 S CB 1.697 64.966 63.200 0.115 0.000 1.121 80 S HN 1.083 nan 8.310 nan 0.000 0.479 81 L N 2.987 124.243 121.223 0.056 0.000 2.446 81 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 81 L C -1.025 175.702 176.870 -0.238 0.000 0.975 81 L CA -0.148 54.620 54.840 -0.118 0.000 0.848 81 L CB 1.891 43.663 42.059 -0.477 0.000 1.225 81 L HN 0.777 nan 8.230 nan 0.000 0.410 82 Q N 5.039 124.752 119.800 -0.144 0.000 2.322 82 Q HA 0.524 4.864 4.340 -0.000 0.000 0.256 82 Q C -1.319 174.528 176.000 -0.254 0.000 0.960 82 Q CA 0.402 56.108 55.803 -0.163 0.000 0.934 82 Q CB 0.950 29.652 28.738 -0.060 0.000 1.200 82 Q HN 0.664 nan 8.270 nan 0.000 0.435 83 M N 4.410 123.774 119.600 -0.394 0.000 2.072 83 M HA 0.437 4.917 4.480 -0.000 0.000 0.331 83 M C -0.829 175.360 176.300 -0.185 0.000 1.004 83 M CA -0.574 54.401 55.300 -0.541 0.000 0.952 83 M CB 1.143 33.172 32.600 -0.950 0.000 1.511 83 M HN 0.530 nan 8.290 nan 0.000 0.422 84 N N 2.130 120.845 118.700 0.025 0.000 2.362 84 N HA 0.372 5.112 4.740 -0.000 0.000 0.299 84 N C -0.143 175.431 175.510 0.107 0.000 1.170 84 N CA -0.414 52.660 53.050 0.041 0.000 0.825 84 N CB 1.396 39.900 38.487 0.029 0.000 1.299 84 N HN 0.651 nan 8.380 nan 0.000 0.502 85 N N 0.426 119.160 118.700 0.057 0.000 2.738 85 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 85 N C -0.868 174.693 175.510 0.086 0.000 1.047 85 N CA 0.300 53.384 53.050 0.058 0.000 0.707 85 N CB -0.894 37.622 38.487 0.047 0.000 0.937 85 N HN 0.496 nan 8.380 nan 0.000 0.545 86 L N 1.045 122.316 121.223 0.080 0.000 2.559 86 L HA 0.028 4.368 4.340 -0.000 0.000 0.274 86 L C 1.480 178.401 176.870 0.084 0.000 1.205 86 L CA 0.728 55.627 54.840 0.099 0.000 0.907 86 L CB 0.288 42.377 42.059 0.050 0.000 1.153 86 L HN 0.048 nan 8.230 nan 0.000 0.490 87 R N 4.074 124.636 120.500 0.104 0.000 2.843 87 R HA 0.380 4.720 4.340 -0.000 0.000 0.232 87 R C -1.797 174.556 176.300 0.087 0.000 1.305 87 R CA -1.665 54.481 56.100 0.078 0.000 1.096 87 R CB 0.055 30.395 30.300 0.066 0.000 1.455 87 R HN 0.250 nan 8.270 nan 0.000 0.520 88 P HA -0.126 nan 4.420 nan 0.000 0.224 88 P C 0.686 178.038 177.300 0.087 0.000 1.157 88 P CA 1.010 64.155 63.100 0.075 0.000 0.799 88 P CB 0.180 31.912 31.700 0.053 0.000 0.809 89 E N 0.092 120.340 120.200 0.080 0.000 2.204 89 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 89 E C 0.852 177.522 176.600 0.116 0.000 0.990 89 E CA 1.263 57.711 56.400 0.080 0.000 0.821 89 E CB -0.763 28.971 29.700 0.056 0.000 0.750 89 E HN 0.198 nan 8.360 nan 0.000 0.477 90 D N 0.448 120.945 120.400 0.162 0.000 2.347 90 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 90 D C 0.670 177.145 176.300 0.291 0.000 0.985 90 D CA 0.217 54.377 54.000 0.268 0.000 0.879 90 D CB -0.075 40.933 40.800 0.346 0.000 0.919 90 D HN 0.315 nan 8.370 nan 0.000 0.526 91 M N 0.940 120.659 119.600 0.198 0.000 2.269 91 M HA 0.297 4.776 4.480 -0.000 0.000 0.350 91 M C 0.385 176.797 176.300 0.188 0.000 1.429 91 M CA 0.793 56.206 55.300 0.188 0.000 1.063 91 M CB 0.290 32.976 32.600 0.144 0.000 1.841 91 M HN 0.143 nan 8.290 nan 0.000 0.455 92 G N 3.706 112.641 108.800 0.225 0.000 2.333 92 G HA2 0.304 4.264 3.960 -0.000 0.000 0.288 92 G HA3 0.304 4.264 3.960 -0.000 0.000 0.288 92 G C -2.548 172.472 174.900 0.201 0.000 1.286 92 G CA -1.070 44.121 45.100 0.152 0.000 0.865 92 G HN 0.749 nan 8.290 nan 0.000 0.506 93 L N 0.234 121.489 121.223 0.053 0.000 2.307 93 L HA 0.788 5.127 4.340 -0.000 0.000 0.284 93 L C -1.223 175.539 176.870 -0.179 0.000 1.023 93 L CA -0.852 53.971 54.840 -0.028 0.000 0.810 93 L CB 1.086 43.056 42.059 -0.149 0.000 1.231 93 L HN 0.528 nan 8.230 nan 0.000 0.423 94 Y N 4.706 124.878 120.300 -0.214 0.000 2.342 94 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 94 Y C -0.978 174.985 175.900 0.105 0.000 0.965 94 Y CA -0.366 57.730 58.100 -0.007 0.000 1.159 94 Y CB 0.998 39.468 38.460 0.015 0.000 1.157 94 Y HN 0.441 nan 8.280 nan 0.000 0.486 95 Y N 2.279 122.897 120.300 0.531 0.000 2.341 95 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 95 Y C 0.308 176.299 175.900 0.151 0.000 1.014 95 Y CA -1.551 56.782 58.100 0.388 0.000 1.111 95 Y CB 0.992 39.695 38.460 0.406 0.000 1.194 95 Y HN 0.647 nan 8.280 nan 0.000 0.462 96 c N 1.340 119.909 118.600 -0.051 0.000 2.350 96 c HA 0.977 5.547 4.570 -0.000 0.000 0.348 96 c C 0.048 173.984 174.090 -0.257 0.000 1.260 96 c CA -0.605 55.363 56.329 -0.602 0.000 1.966 96 c CB -0.367 41.544 42.510 -0.998 0.000 2.380 96 c HN 1.005 nan 8.230 nan 0.000 0.535 97 A N 4.243 126.842 122.820 -0.368 0.000 2.427 97 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 97 A C -0.392 177.014 177.584 -0.297 0.000 1.036 97 A CA -0.620 51.131 52.037 -0.476 0.000 0.701 97 A CB 0.870 19.213 19.000 -1.095 0.000 1.250 97 A HN 1.067 nan 8.150 nan 0.000 0.412 98 R N 1.584 121.940 120.500 -0.240 0.000 2.389 98 R HA 0.252 4.591 4.340 -0.000 0.000 0.295 98 R C -0.875 175.388 176.300 -0.061 0.000 1.075 98 R CA -0.208 55.803 56.100 -0.149 0.000 1.005 98 R CB 0.471 30.608 30.300 -0.272 0.000 0.987 98 R HN 0.751 nan 8.270 nan 0.000 0.452 99 D N 2.627 123.101 120.400 0.123 0.000 2.348 99 D HA 0.185 4.825 4.640 -0.000 0.000 0.253 99 D C -0.069 176.346 176.300 0.192 0.000 1.161 99 D CA 0.278 54.413 54.000 0.224 0.000 0.876 99 D CB 1.055 42.067 40.800 0.354 0.000 1.160 99 D HN 0.628 nan 8.370 nan 0.000 0.459 100 G N 3.277 112.157 108.800 0.132 0.000 2.432 100 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.239 100 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.239 100 G C 0.039 175.068 174.900 0.216 0.000 1.291 100 G CA -0.523 44.676 45.100 0.164 0.000 0.863 100 G HN 0.601 nan 8.290 nan 0.000 0.560 101 K N 1.121 121.678 120.400 0.261 0.000 2.366 101 K HA 0.015 4.335 4.320 -0.000 0.000 0.272 101 K C 0.731 177.339 176.600 0.015 0.000 1.151 101 K CA -0.210 56.095 56.287 0.029 0.000 1.173 101 K CB -0.673 31.817 32.500 -0.017 0.000 0.853 101 K HN 0.625 nan 8.250 nan 0.000 0.473 102 c N 2.855 121.451 118.600 -0.007 0.000 2.452 102 c HA 0.420 4.989 4.570 -0.000 0.000 0.379 102 c C 1.906 175.976 174.090 -0.034 0.000 1.275 102 c CA -0.786 55.541 56.329 -0.002 0.000 2.056 102 c CB 0.318 42.832 42.510 0.007 0.000 2.506 102 c HN 0.952 nan 8.230 nan 0.000 0.560 103 G N 2.365 111.152 108.800 -0.021 0.000 2.701 103 G HA2 0.392 4.352 3.960 -0.000 0.000 0.215 103 G HA3 0.392 4.352 3.960 -0.000 0.000 0.215 103 G C 0.870 175.746 174.900 -0.039 0.000 1.297 103 G CA 1.366 46.450 45.100 -0.027 0.000 0.807 103 G HN 2.265 nan 8.290 nan 0.000 0.608 104 G N -3.394 105.387 108.800 -0.032 0.000 2.371 104 G HA2 0.520 4.480 3.960 -0.000 0.000 0.663 104 G HA3 0.520 4.480 3.960 -0.000 0.000 0.663 104 G C -0.032 174.846 174.900 -0.037 0.000 1.311 104 G CA 0.181 45.257 45.100 -0.041 0.000 0.985 104 G HN 1.815 nan 8.290 nan 0.000 0.566 105 G N -1.088 107.683 108.800 -0.048 0.000 2.825 105 G HA2 0.497 4.456 3.960 -0.000 0.000 0.100 105 G HA3 0.497 4.456 3.960 -0.000 0.000 0.100 105 G C -0.739 174.118 174.900 -0.070 0.000 1.195 105 G CA -0.110 44.962 45.100 -0.047 0.000 1.317 105 G HN 0.788 nan 8.290 nan 0.000 0.632 106 R N 1.087 121.544 120.500 -0.072 0.000 2.755 106 R HA 0.490 4.829 4.340 -0.000 0.000 0.268 106 R C -0.336 175.886 176.300 -0.129 0.000 1.295 106 R CA -0.144 55.890 56.100 -0.109 0.000 1.379 106 R CB 0.023 30.277 30.300 -0.078 0.000 1.170 106 R HN 0.693 nan 8.270 nan 0.000 0.584 107 c N -0.224 118.273 118.600 -0.172 0.000 2.771 107 c HA 0.752 5.322 4.570 -0.000 0.000 0.333 107 c C -0.960 172.995 174.090 -0.226 0.000 1.267 107 c CA -1.227 55.024 56.329 -0.130 0.000 1.721 107 c CB 0.986 43.461 42.510 -0.057 0.000 2.222 107 c HN 0.588 nan 8.230 nan 0.000 0.485 108 Y N 0.012 120.308 120.300 -0.006 0.000 2.470 108 Y HA 0.469 5.019 4.550 -0.000 0.000 0.341 108 Y C 1.154 177.063 175.900 0.015 0.000 1.021 108 Y CA 0.003 58.109 58.100 0.010 0.000 1.025 108 Y CB 2.437 40.903 38.460 0.010 0.000 1.266 108 Y HN 0.898 nan 8.280 nan 0.000 0.448 109 S N 0.262 116.088 115.700 0.210 0.000 2.439 109 S HA 0.252 4.721 4.470 -0.000 0.000 0.224 109 S C 1.609 176.252 174.600 0.072 0.000 1.029 109 S CA 0.688 58.954 58.200 0.110 0.000 0.946 109 S CB 0.006 63.257 63.200 0.085 0.000 0.797 109 S HN 1.645 nan 8.310 nan 0.000 0.504 110 G N 0.886 109.744 108.800 0.097 0.000 2.159 110 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.256 110 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.256 110 G C -0.139 174.703 174.900 -0.096 0.000 0.977 110 G CA 0.291 45.380 45.100 -0.017 0.000 0.652 110 G HN 0.597 nan 8.290 nan 0.000 0.531 111 L N 0.952 122.149 121.223 -0.044 0.000 2.282 111 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 111 L C -0.438 176.365 176.870 -0.113 0.000 1.033 111 L CA -0.742 54.059 54.840 -0.064 0.000 0.807 111 L CB 1.166 43.216 42.059 -0.016 0.000 1.209 111 L HN 0.018 nan 8.230 nan 0.000 0.423 112 L N 5.770 126.906 121.223 -0.146 0.000 2.314 112 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 112 L C 1.196 178.036 176.870 -0.050 0.000 1.068 112 L CA -0.097 54.581 54.840 -0.270 0.000 0.894 112 L CB 0.607 42.295 42.059 -0.618 0.000 1.275 112 L HN 0.575 nan 8.230 nan 0.000 0.432 113 D N 1.010 121.351 120.400 -0.099 0.000 2.323 113 D HA -0.124 4.516 4.640 -0.000 0.000 0.209 113 D C -0.177 175.887 176.300 -0.393 0.000 0.973 113 D CA 0.694 54.595 54.000 -0.164 0.000 0.874 113 D CB 0.114 40.831 40.800 -0.139 0.000 0.930 113 D HN 0.251 nan 8.370 nan 0.000 0.521 114 Y N -1.097 119.191 120.300 -0.020 0.000 2.401 114 Y HA 0.380 4.929 4.550 -0.001 0.000 0.330 114 Y C -1.089 174.862 175.900 0.085 0.000 1.071 114 Y CA -1.227 56.910 58.100 0.062 0.000 1.049 114 Y CB 1.310 39.690 38.460 -0.133 0.000 1.239 114 Y HN -0.222 nan 8.280 nan 0.000 0.437 115 W N 1.455 122.785 121.300 0.050 0.000 2.706 115 W HA 0.768 5.428 4.660 -0.000 0.000 0.346 115 W C 0.352 176.923 176.519 0.087 0.000 1.071 115 W CA -1.454 55.907 57.345 0.026 0.000 1.206 115 W CB 1.188 30.594 29.460 -0.090 0.000 1.413 115 W HN 0.666 nan 8.180 nan 0.000 0.542 116 G N 0.084 109.108 108.800 0.374 0.000 2.535 116 G HA2 0.237 4.196 3.960 -0.000 0.000 0.303 116 G HA3 0.237 4.196 3.960 -0.000 0.000 0.303 116 G C 0.175 175.325 174.900 0.416 0.000 1.237 116 G CA -0.445 44.843 45.100 0.313 0.000 0.986 116 G HN 0.567 nan 8.290 nan 0.000 0.494 117 Q N -0.775 119.227 119.800 0.336 0.000 2.187 117 Q HA 0.244 4.584 4.340 -0.000 0.000 0.199 117 Q C 1.129 177.376 176.000 0.413 0.000 0.957 117 Q CA 0.912 56.924 55.803 0.349 0.000 0.857 117 Q CB 0.181 29.044 28.738 0.208 0.000 0.929 117 Q HN 0.977 nan 8.270 nan 0.000 0.453 118 G N 0.462 109.438 108.800 0.292 0.000 2.674 118 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 118 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 118 G C -0.856 174.090 174.900 0.076 0.000 1.195 118 G CA -0.305 44.832 45.100 0.061 0.000 0.776 118 G HN 0.043 nan 8.290 nan 0.000 0.654 119 T N 0.437 115.050 114.554 0.097 0.000 2.863 119 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 119 T C 0.080 174.807 174.700 0.046 0.000 1.009 119 T CA -0.447 61.696 62.100 0.071 0.000 0.989 119 T CB 1.437 70.352 68.868 0.078 0.000 1.004 119 T HN 1.004 nan 8.240 nan 0.000 0.455 120 M N 4.822 124.431 119.600 0.014 0.000 2.144 120 M HA 0.567 5.047 4.480 -0.000 0.000 0.356 120 M C -1.346 174.944 176.300 -0.017 0.000 1.217 120 M CA -0.514 54.798 55.300 0.020 0.000 1.087 120 M CB 0.891 33.495 32.600 0.006 0.000 1.609 120 M HN 0.395 nan 8.290 nan 0.000 0.467 121 V N 4.671 124.594 119.914 0.016 0.000 2.378 121 V HA 0.519 4.638 4.120 -0.000 0.000 0.288 121 V C -0.227 175.903 176.094 0.061 0.000 1.016 121 V CA -0.604 61.672 62.300 -0.041 0.000 0.840 121 V CB 1.557 33.264 31.823 -0.193 0.000 0.994 121 V HN 0.863 nan 8.190 nan 0.000 0.431 122 T N 4.604 119.192 114.554 0.058 0.000 2.797 122 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 122 T C -0.453 174.332 174.700 0.143 0.000 0.991 122 T CA -0.338 61.831 62.100 0.116 0.000 0.979 122 T CB 1.653 70.584 68.868 0.105 0.000 0.943 122 T HN 0.338 nan 8.240 nan 0.000 0.444 123 V N 3.101 123.112 119.914 0.161 0.000 2.407 123 V HA 0.780 4.900 4.120 -0.000 0.000 0.291 123 V C -0.111 176.079 176.094 0.159 0.000 1.018 123 V CA -0.448 61.937 62.300 0.142 0.000 0.842 123 V CB 1.438 33.326 31.823 0.107 0.000 0.996 123 V HN 0.912 nan 8.190 nan 0.000 0.426 124 S N 2.628 118.427 115.700 0.164 0.000 2.588 124 S HA 0.465 4.935 4.470 -0.000 0.000 0.269 124 S C 0.642 175.245 174.600 0.006 0.000 1.157 124 S CA 0.234 58.486 58.200 0.086 0.000 0.824 124 S CB 2.220 65.502 63.200 0.138 0.000 1.126 124 S HN 0.967 nan 8.310 nan 0.000 0.464 125 S N 1.323 116.966 115.700 -0.095 0.000 2.540 125 S HA 0.516 4.986 4.470 -0.000 0.000 0.218 125 S C 0.690 175.184 174.600 -0.178 0.000 0.977 125 S CA 0.279 58.422 58.200 -0.096 0.000 0.918 125 S CB -0.088 63.067 63.200 -0.074 0.000 0.806 125 S HN 1.095 nan 8.310 nan 0.000 0.496 126 A N 1.367 123.948 122.820 -0.399 0.000 2.322 126 A HA 0.698 5.017 4.320 -0.000 0.000 0.269 126 A C 0.343 177.696 177.584 -0.384 0.000 1.094 126 A CA -0.383 51.314 52.037 -0.567 0.000 0.807 126 A CB 0.555 18.916 19.000 -1.065 0.000 1.047 126 A HN 0.359 nan 8.150 nan 0.000 0.487 127 S N -0.028 115.596 115.700 -0.128 0.000 2.616 127 S HA 0.519 4.988 4.470 -0.000 0.000 0.277 127 S C -0.230 174.663 174.600 0.487 0.000 1.234 127 S CA -0.273 58.038 58.200 0.184 0.000 1.028 127 S CB 0.274 63.547 63.200 0.121 0.000 0.988 127 S HN 0.446 nan 8.310 nan 0.000 0.522 128 F N 2.115 122.271 119.950 0.343 0.000 2.607 128 F HA 0.172 4.699 4.527 -0.000 0.000 0.374 128 F C 0.755 176.732 175.800 0.295 0.000 1.104 128 F CA 0.326 58.568 58.000 0.404 0.000 1.296 128 F CB 0.473 39.623 39.000 0.249 0.000 1.085 128 F HN 0.337 nan 8.300 nan 0.000 0.584 129 K N 2.135 122.810 120.400 0.457 0.000 2.543 129 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 129 K C -0.478 176.289 176.600 0.280 0.000 0.934 129 K CA -0.628 55.846 56.287 0.311 0.000 0.810 129 K CB 1.710 34.343 32.500 0.221 0.000 1.315 129 K HN 0.647 nan 8.250 nan 0.000 0.433 130 G N 3.307 112.245 108.800 0.230 0.000 2.539 130 G HA2 0.368 4.328 3.960 -0.000 0.000 0.258 130 G HA3 0.368 4.328 3.960 -0.000 0.000 0.258 130 G C -2.393 172.533 174.900 0.045 0.000 1.202 130 G CA -1.045 44.155 45.100 0.167 0.000 0.851 130 G HN 0.458 nan 8.290 nan 0.000 0.556 131 P HA 0.275 nan 4.420 nan 0.000 0.279 131 P C -0.552 176.679 177.300 -0.115 0.000 1.252 131 P CA -0.420 62.641 63.100 -0.064 0.000 0.811 131 P CB 1.574 33.154 31.700 -0.199 0.000 1.035 132 S N 0.206 115.800 115.700 -0.176 0.000 2.451 132 S HA 0.405 4.875 4.470 -0.000 0.000 0.301 132 S C -0.265 173.934 174.600 -0.669 0.000 1.116 132 S CA -0.573 57.383 58.200 -0.407 0.000 1.093 132 S CB 0.699 63.667 63.200 -0.385 0.000 1.017 132 S HN 0.169 nan 8.310 nan 0.000 0.482 133 V N 4.963 124.457 119.914 -0.701 0.000 2.384 133 V HA 0.548 4.668 4.120 -0.000 0.000 0.287 133 V C -1.081 174.653 176.094 -0.600 0.000 1.020 133 V CA -0.572 61.408 62.300 -0.534 0.000 0.850 133 V CB 0.477 32.131 31.823 -0.282 0.000 0.987 133 V HN 0.697 nan 8.190 nan 0.000 0.436 134 F N 5.966 125.931 119.950 0.025 0.000 2.522 134 F HA 0.679 5.205 4.527 -0.000 0.000 0.324 134 F C -2.200 173.632 175.800 0.053 0.000 1.077 134 F CA -3.013 55.008 58.000 0.036 0.000 0.944 134 F CB 2.056 41.079 39.000 0.038 0.000 1.175 134 F HN 0.268 nan 8.300 nan 0.000 0.468 135 P HA 0.323 nan 4.420 nan 0.000 0.284 135 P C -0.996 176.413 177.300 0.181 0.000 1.253 135 P CA -0.234 62.987 63.100 0.201 0.000 0.800 135 P CB 1.509 33.310 31.700 0.169 0.000 0.961 136 L N 2.326 123.653 121.223 0.173 0.000 2.313 136 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 136 L C 0.667 177.603 176.870 0.111 0.000 1.028 136 L CA -0.765 54.153 54.840 0.129 0.000 0.871 136 L CB 0.940 43.080 42.059 0.133 0.000 1.242 136 L HN 0.363 nan 8.230 nan 0.000 0.434 137 A N 5.499 128.372 122.820 0.089 0.000 2.409 137 A HA 0.557 4.877 4.320 -0.000 0.000 0.262 137 A C -2.089 175.526 177.584 0.051 0.000 1.113 137 A CA -1.063 51.021 52.037 0.077 0.000 0.790 137 A CB -0.319 18.724 19.000 0.071 0.000 1.046 137 A HN 0.402 nan 8.150 nan 0.000 0.496 138 P HA 0.181 nan 4.420 nan 0.000 0.266 138 P C -0.139 177.177 177.300 0.026 0.000 1.195 138 P CA 0.286 63.399 63.100 0.022 0.000 0.768 138 P CB 1.208 32.921 31.700 0.023 0.000 0.838 148 A N 1.897 124.685 122.820 -0.053 0.000 2.454 148 A HA 1.022 5.341 4.320 -0.000 0.000 0.302 148 A C -0.554 176.969 177.584 -0.101 0.000 1.079 148 A CA -0.683 51.320 52.037 -0.057 0.000 0.731 148 A CB 1.564 20.540 19.000 -0.040 0.000 1.299 148 A HN 1.311 nan 8.150 nan 0.000 0.413 149 A N 0.617 123.390 122.820 -0.079 0.000 2.312 149 A HA 0.864 5.183 4.320 -0.000 0.000 0.328 149 A C -0.427 177.101 177.584 -0.093 0.000 1.158 149 A CA -0.298 51.681 52.037 -0.097 0.000 0.821 149 A CB 0.367 19.344 19.000 -0.038 0.000 1.170 149 A HN 2.080 nan 8.150 nan 0.000 0.490 150 L N -1.050 120.091 121.223 -0.136 0.000 2.600 150 L HA 1.055 5.394 4.340 -0.000 0.000 0.257 150 L C -0.136 176.721 176.870 -0.022 0.000 1.048 150 L CA -0.262 54.537 54.840 -0.068 0.000 0.869 150 L CB 1.600 43.598 42.059 -0.102 0.000 1.482 150 L HN 1.293 nan 8.230 nan 0.000 0.408 151 G N -1.038 107.866 108.800 0.173 0.000 2.489 151 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 151 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 151 G C -2.079 173.078 174.900 0.429 0.000 1.311 151 G CA -0.455 44.879 45.100 0.390 0.000 0.813 151 G HN 0.793 nan 8.290 nan 0.000 0.480 152 c N -0.332 118.501 118.600 0.387 0.000 2.482 152 c HA 0.689 5.259 4.570 -0.000 0.000 0.317 152 c C -0.552 173.636 174.090 0.164 0.000 1.197 152 c CA -0.559 55.883 56.329 0.188 0.000 1.432 152 c CB 0.699 43.204 42.510 -0.009 0.000 2.062 152 c HN 0.752 nan 8.230 nan 0.000 0.471 153 L N 5.090 126.402 121.223 0.149 0.000 2.262 153 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 153 L C -0.533 176.380 176.870 0.071 0.000 1.035 153 L CA 0.187 55.120 54.840 0.156 0.000 0.820 153 L CB 0.955 43.158 42.059 0.241 0.000 1.204 153 L HN 0.522 nan 8.230 nan 0.000 0.424 154 V N 5.661 125.613 119.914 0.064 0.000 2.318 154 V HA 0.466 4.585 4.120 -0.000 0.000 0.271 154 V C 0.050 176.229 176.094 0.142 0.000 1.030 154 V CA -0.601 61.700 62.300 0.003 0.000 0.844 154 V CB 0.695 32.481 31.823 -0.060 0.000 1.015 154 V HN 0.806 nan 8.190 nan 0.000 0.460 155 K N 3.183 123.635 120.400 0.088 0.000 2.375 155 K HA 0.539 4.859 4.320 -0.000 0.000 0.249 155 K C -0.852 175.844 176.600 0.160 0.000 0.942 155 K CA -0.501 55.885 56.287 0.165 0.000 0.806 155 K CB 1.518 34.134 32.500 0.194 0.000 1.227 155 K HN 0.495 nan 8.250 nan 0.000 0.430 156 D N 2.039 122.514 120.400 0.125 0.000 2.828 156 D HA -0.206 4.434 4.640 -0.000 0.000 0.241 156 D C -1.391 174.973 176.300 0.106 0.000 1.142 156 D CA 1.479 55.518 54.000 0.065 0.000 0.755 156 D CB -1.442 39.402 40.800 0.073 0.000 1.014 156 D HN 0.530 nan 8.370 nan 0.000 0.420 157 Y N -1.546 118.760 120.300 0.011 0.000 2.602 157 Y HA 0.815 5.365 4.550 -0.000 0.000 0.342 157 Y C -1.165 174.827 175.900 0.154 0.000 1.029 157 Y CA -1.962 56.098 58.100 -0.066 0.000 1.080 157 Y CB 1.545 39.743 38.460 -0.436 0.000 1.284 157 Y HN -0.023 nan 8.280 nan 0.000 0.485 158 F N 4.089 124.070 119.950 0.051 0.000 2.605 158 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 158 F C -3.165 172.593 175.800 -0.070 0.000 1.159 158 F CA -1.886 56.148 58.000 0.058 0.000 0.999 158 F CB 2.527 41.535 39.000 0.013 0.000 1.258 158 F HN 0.469 nan 8.300 nan 0.000 0.464 159 P HA 0.310 nan 4.420 nan 0.000 0.342 159 P C -1.169 176.008 177.300 -0.205 0.000 1.231 159 P CA -0.383 62.166 63.100 -0.918 0.000 0.801 159 P CB 1.737 32.508 31.700 -1.549 0.000 1.419 160 E N 0.429 120.379 120.200 -0.417 0.000 2.366 160 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 160 E C -1.720 174.769 176.600 -0.186 0.000 1.051 160 E CA -0.917 55.310 56.400 -0.288 0.000 0.884 160 E CB 0.114 29.519 29.700 -0.492 0.000 1.006 160 E HN 0.403 nan 8.360 nan 0.000 0.417 161 P HA 0.393 nan 4.420 nan 0.000 0.293 161 P C -1.110 176.176 177.300 -0.023 0.000 1.305 161 P CA -0.681 62.383 63.100 -0.061 0.000 0.874 161 P CB 1.632 33.288 31.700 -0.073 0.000 1.288 162 V N -0.036 119.814 119.914 -0.107 0.000 2.656 162 V HA 0.538 4.657 4.120 -0.000 0.000 0.307 162 V C -0.318 175.695 176.094 -0.136 0.000 1.051 162 V CA -0.342 61.833 62.300 -0.207 0.000 0.893 162 V CB 1.954 33.412 31.823 -0.609 0.000 0.999 162 V HN 0.920 nan 8.190 nan 0.000 0.426 163 T N 3.845 118.328 114.554 -0.119 0.000 2.823 163 T HA 0.798 5.148 4.350 -0.000 0.000 0.279 163 T C -0.922 173.712 174.700 -0.109 0.000 0.998 163 T CA -0.543 61.504 62.100 -0.088 0.000 0.994 163 T CB 1.498 70.327 68.868 -0.066 0.000 0.960 163 T HN 0.495 nan 8.240 nan 0.000 0.448 164 V N 3.546 123.408 119.914 -0.088 0.000 2.604 164 V HA 0.835 4.955 4.120 -0.000 0.000 0.305 164 V C 0.108 176.144 176.094 -0.097 0.000 1.043 164 V CA -0.775 61.448 62.300 -0.129 0.000 0.888 164 V CB 1.744 33.498 31.823 -0.115 0.000 0.995 164 V HN 1.267 nan 8.190 nan 0.000 0.429 165 S N 2.373 117.964 115.700 -0.181 0.000 2.595 165 S HA 0.802 5.272 4.470 -0.000 0.000 0.281 165 S C -1.855 172.610 174.600 -0.224 0.000 1.117 165 S CA -0.787 57.365 58.200 -0.080 0.000 0.873 165 S CB 1.799 64.982 63.200 -0.029 0.000 1.108 165 S HN 0.539 nan 8.310 nan 0.000 0.477 166 W N 1.029 122.336 121.300 0.012 0.000 2.632 166 W HA 0.551 5.211 4.660 -0.000 0.000 0.328 166 W C -0.049 176.497 176.519 0.043 0.000 1.044 166 W CA -0.216 57.151 57.345 0.036 0.000 1.225 166 W CB 0.975 30.459 29.460 0.040 0.000 1.396 166 W HN 0.847 nan 8.180 nan 0.000 0.499 167 N N 1.911 120.779 118.700 0.281 0.000 2.714 167 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 167 N C 0.147 175.716 175.510 0.098 0.000 1.014 167 N CA 1.643 54.798 53.050 0.175 0.000 0.735 167 N CB -1.601 37.006 38.487 0.200 0.000 0.924 167 N HN 0.536 nan 8.380 nan 0.000 0.540 168 S N -2.430 113.303 115.700 0.055 0.000 3.581 168 S HA -0.157 4.312 4.470 -0.000 0.000 0.354 168 S C 1.352 175.974 174.600 0.037 0.000 1.059 168 S CA 1.876 60.091 58.200 0.025 0.000 1.060 168 S CB -1.512 61.696 63.200 0.013 0.000 0.908 168 S HN 1.566 nan 8.310 nan 0.000 0.475 169 G N -0.665 108.174 108.800 0.065 0.000 2.175 169 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 169 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 169 G C 0.749 175.689 174.900 0.067 0.000 0.982 169 G CA 0.799 45.937 45.100 0.064 0.000 0.641 169 G HN 1.679 nan 8.290 nan 0.000 0.527 170 A N -0.628 122.237 122.820 0.076 0.000 2.123 170 A HA 0.615 4.935 4.320 -0.000 0.000 0.214 170 A C 1.127 178.758 177.584 0.077 0.000 1.152 170 A CA 1.029 53.104 52.037 0.064 0.000 0.728 170 A CB 0.150 19.184 19.000 0.057 0.000 0.814 170 A HN 0.914 nan 8.150 nan 0.000 0.464 171 L N 1.245 122.538 121.223 0.118 0.000 2.295 171 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 171 L C 0.784 177.706 176.870 0.087 0.000 1.018 171 L CA 0.112 55.018 54.840 0.109 0.000 0.841 171 L CB 1.570 43.738 42.059 0.182 0.000 1.218 171 L HN 0.426 nan 8.230 nan 0.000 0.424 172 T N -2.216 112.353 114.554 0.024 0.000 2.964 172 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 172 T C 0.806 175.466 174.700 -0.067 0.000 0.982 172 T CA -0.152 61.948 62.100 -0.000 0.000 0.959 172 T CB 0.309 69.180 68.868 0.005 0.000 1.141 172 T HN 0.371 nan 8.240 nan 0.000 0.494 173 S N 1.369 117.022 115.700 -0.078 0.000 2.505 173 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 173 S C 1.378 175.871 174.600 -0.178 0.000 1.274 173 S CA 0.256 58.388 58.200 -0.112 0.000 1.053 173 S CB 0.435 63.589 63.200 -0.075 0.000 0.919 173 S HN 0.969 nan 8.310 nan 0.000 0.490 174 G N 2.196 110.862 108.800 -0.224 0.000 2.143 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 174 G C 0.032 174.691 174.900 -0.401 0.000 0.991 174 G CA -0.059 44.864 45.100 -0.295 0.000 0.689 174 G HN 0.665 nan 8.290 nan 0.000 0.522 175 V N 0.749 120.429 119.914 -0.390 0.000 2.432 175 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 175 V C 0.261 176.115 176.094 -0.401 0.000 1.043 175 V CA -0.353 61.743 62.300 -0.339 0.000 0.925 175 V CB 1.172 32.894 31.823 -0.168 0.000 0.985 175 V HN 0.427 nan 8.190 nan 0.000 0.466 176 H N 1.938 120.931 119.070 -0.128 0.000 2.727 176 H HA 0.461 5.017 4.556 -0.000 0.000 0.330 176 H C -0.360 174.819 175.328 -0.247 0.000 0.986 176 H CA -0.430 55.455 56.048 -0.271 0.000 1.251 176 H CB 1.560 31.065 29.762 -0.429 0.000 1.493 176 H HN 0.573 nan 8.280 nan 0.000 0.515 177 T N 4.875 119.369 114.554 -0.100 0.000 2.821 177 T HA 0.233 4.583 4.350 -0.000 0.000 0.307 177 T C -0.307 174.324 174.700 -0.115 0.000 1.034 177 T CA -0.615 61.491 62.100 0.010 0.000 0.953 177 T CB -0.093 68.830 68.868 0.092 0.000 0.968 177 T HN 0.244 nan 8.240 nan 0.000 0.462 178 F N 3.688 123.706 119.950 0.112 0.000 2.418 178 F HA 0.369 4.895 4.527 -0.000 0.000 0.341 178 F C -1.594 174.251 175.800 0.075 0.000 1.120 178 F CA -2.242 55.806 58.000 0.080 0.000 1.232 178 F CB -0.000 39.043 39.000 0.072 0.000 1.175 178 F HN 0.316 nan 8.300 nan 0.000 0.569 179 P HA 0.140 nan 4.420 nan 0.000 0.268 179 P C -0.909 176.509 177.300 0.197 0.000 1.205 179 P CA -0.157 63.045 63.100 0.171 0.000 0.771 179 P CB 0.546 32.331 31.700 0.141 0.000 0.858 180 A N 2.594 125.516 122.820 0.168 0.000 2.351 180 A HA 0.490 4.810 4.320 -0.000 0.000 0.257 180 A C 0.035 177.748 177.584 0.215 0.000 1.087 180 A CA -0.294 51.867 52.037 0.207 0.000 0.798 180 A CB 0.101 19.227 19.000 0.210 0.000 1.033 180 A HN 0.451 nan 8.150 nan 0.000 0.488 181 V N 0.224 120.265 119.914 0.211 0.000 2.581 181 V HA 0.700 4.819 4.120 -0.000 0.000 0.303 181 V C -0.395 175.779 176.094 0.133 0.000 1.041 181 V CA -0.988 61.405 62.300 0.154 0.000 0.907 181 V CB 1.282 33.154 31.823 0.080 0.000 0.994 181 V HN 0.862 nan 8.190 nan 0.000 0.442 182 L N 4.175 125.422 121.223 0.040 0.000 2.260 182 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 182 L C 0.359 177.127 176.870 -0.170 0.000 1.057 182 L CA 0.441 55.142 54.840 -0.231 0.000 0.811 182 L CB 0.750 42.671 42.059 -0.230 0.000 1.184 182 L HN 0.902 nan 8.230 nan 0.000 0.429 183 Q N 2.417 122.092 119.800 -0.207 0.000 2.382 183 Q HA 0.204 4.544 4.340 -0.000 0.000 0.229 183 Q C 1.248 177.167 176.000 -0.135 0.000 1.006 183 Q CA 0.030 55.755 55.803 -0.130 0.000 0.916 183 Q CB 0.822 29.496 28.738 -0.107 0.000 1.235 183 Q HN 0.777 nan 8.270 nan 0.000 0.512 184 S N 0.311 115.957 115.700 -0.090 0.000 2.419 184 S HA -0.180 4.289 4.470 -0.000 0.000 0.235 184 S C 1.799 176.342 174.600 -0.096 0.000 1.019 184 S CA 1.434 59.586 58.200 -0.079 0.000 0.982 184 S CB -0.227 62.941 63.200 -0.054 0.000 0.789 184 S HN 0.732 nan 8.310 nan 0.000 0.490 185 S N 0.576 116.213 115.700 -0.106 0.000 2.453 185 S HA 0.245 4.714 4.470 -0.000 0.000 0.231 185 S C 1.721 176.223 174.600 -0.164 0.000 1.005 185 S CA 0.805 58.938 58.200 -0.112 0.000 0.949 185 S CB -0.409 62.737 63.200 -0.090 0.000 0.774 185 S HN 0.813 nan 8.310 nan 0.000 0.510 186 G N 0.504 109.175 108.800 -0.215 0.000 2.179 186 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 186 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 186 G C -0.071 174.609 174.900 -0.368 0.000 0.990 186 G CA 0.028 44.949 45.100 -0.300 0.000 0.646 186 G HN 0.473 nan 8.290 nan 0.000 0.517 187 L N -0.059 120.981 121.223 -0.305 0.000 2.352 187 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 187 L C 0.500 177.079 176.870 -0.485 0.000 1.034 187 L CA -1.232 53.437 54.840 -0.286 0.000 0.806 187 L CB 0.706 42.684 42.059 -0.135 0.000 1.244 187 L HN 0.039 nan 8.230 nan 0.000 0.447 188 Y N -0.059 119.977 120.300 -0.439 0.000 2.432 188 Y HA 0.461 5.010 4.550 -0.000 0.000 0.322 188 Y C 0.530 176.161 175.900 -0.449 0.000 1.246 188 Y CA -0.197 57.551 58.100 -0.586 0.000 1.268 188 Y CB 1.834 39.664 38.460 -1.048 0.000 1.276 188 Y HN 0.503 nan 8.280 nan 0.000 0.499 189 S N 2.042 117.770 115.700 0.048 0.000 2.543 189 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 189 S C -1.904 172.837 174.600 0.235 0.000 1.148 189 S CA -0.629 57.676 58.200 0.176 0.000 0.914 189 S CB 0.496 63.758 63.200 0.103 0.000 1.096 189 S HN 0.612 nan 8.310 nan 0.000 0.471 190 L N 1.518 122.902 121.223 0.268 0.000 2.491 190 L HA 0.947 5.286 4.340 -0.000 0.000 0.254 190 L C -0.816 176.170 176.870 0.193 0.000 1.048 190 L CA -0.442 54.535 54.840 0.229 0.000 0.855 190 L CB 1.476 43.689 42.059 0.257 0.000 1.466 190 L HN 0.453 nan 8.230 nan 0.000 0.409 191 S N 0.245 116.083 115.700 0.229 0.000 2.502 191 S HA 0.802 5.272 4.470 -0.000 0.000 0.304 191 S C -1.120 173.739 174.600 0.432 0.000 1.097 191 S CA -0.384 57.972 58.200 0.259 0.000 1.045 191 S CB 1.187 64.455 63.200 0.113 0.000 1.019 191 S HN 0.930 nan 8.310 nan 0.000 0.481 192 S N 3.156 119.087 115.700 0.385 0.000 2.647 192 S HA 0.754 5.224 4.470 -0.000 0.000 0.300 192 S C -0.690 174.235 174.600 0.542 0.000 1.129 192 S CA -0.536 57.942 58.200 0.464 0.000 1.029 192 S CB 0.628 64.074 63.200 0.410 0.000 1.007 192 S HN 0.850 nan 8.310 nan 0.000 0.484 193 V N 2.500 122.660 119.914 0.409 0.000 3.126 193 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 193 V C -0.835 175.156 176.094 -0.171 0.000 1.138 193 V CA -0.663 61.740 62.300 0.171 0.000 1.034 193 V CB 1.566 33.519 31.823 0.217 0.000 1.075 193 V HN 0.799 nan 8.190 nan 0.000 0.442 194 V N 1.567 121.233 119.914 -0.413 0.000 3.012 194 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 194 V C -0.273 175.582 176.094 -0.398 0.000 1.166 194 V CA 0.481 62.453 62.300 -0.547 0.000 0.974 194 V CB 2.683 33.902 31.823 -1.007 0.000 1.040 194 V HN 1.495 nan 8.190 nan 0.000 0.428 195 T N 3.506 117.877 114.554 -0.305 0.000 2.767 195 T HA 0.796 5.146 4.350 -0.000 0.000 0.284 195 T C -0.358 174.194 174.700 -0.247 0.000 0.973 195 T CA -0.173 61.792 62.100 -0.225 0.000 0.996 195 T CB 1.193 69.983 68.868 -0.131 0.000 0.927 195 T HN 1.547 nan 8.240 nan 0.000 0.456 196 V N -0.488 119.281 119.914 -0.243 0.000 3.167 196 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 196 V C -3.255 172.784 176.094 -0.091 0.000 1.207 196 V CA -3.350 58.831 62.300 -0.199 0.000 1.059 196 V CB 1.648 33.246 31.823 -0.375 0.000 1.079 196 V HN 0.604 nan 8.190 nan 0.000 0.446 197 P HA 0.401 nan 4.420 nan 0.000 0.280 197 P C 0.560 177.875 177.300 0.025 0.000 1.244 197 P CA 0.108 63.212 63.100 0.007 0.000 0.784 197 P CB 1.435 33.153 31.700 0.029 0.000 0.913 198 S N 1.425 117.133 115.700 0.014 0.000 2.368 198 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 198 S C 1.812 176.433 174.600 0.036 0.000 1.030 198 S CA 1.898 60.112 58.200 0.023 0.000 0.999 198 S CB -0.684 62.523 63.200 0.013 0.000 0.844 198 S HN 0.541 nan 8.310 nan 0.000 0.459 199 S N 2.306 118.024 115.700 0.030 0.000 2.414 199 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 199 S C 2.054 176.679 174.600 0.041 0.000 1.055 199 S CA 1.857 60.075 58.200 0.030 0.000 1.174 199 S CB -1.086 62.129 63.200 0.024 0.000 1.087 199 S HN 0.779 nan 8.310 nan 0.000 0.428 200 S N 2.367 118.102 115.700 0.058 0.000 2.584 200 S HA 0.118 4.587 4.470 -0.000 0.000 0.240 200 S C 1.517 176.173 174.600 0.094 0.000 0.975 200 S CA 0.397 58.638 58.200 0.068 0.000 0.949 200 S CB -0.904 62.343 63.200 0.077 0.000 0.761 200 S HN 0.454 nan 8.310 nan 0.000 0.536 201 L N 0.941 122.232 121.223 0.113 0.000 2.191 201 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 201 L C 2.813 179.729 176.870 0.077 0.000 1.103 201 L CA 1.119 56.042 54.840 0.137 0.000 0.769 201 L CB -1.577 40.552 42.059 0.116 0.000 0.908 201 L HN 0.528 nan 8.230 nan 0.000 0.438 202 G N -0.886 107.942 108.800 0.046 0.000 2.484 202 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 202 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 202 G C 0.810 175.713 174.900 0.004 0.000 1.219 202 G CA 1.031 46.145 45.100 0.024 0.000 0.791 202 G HN 0.324 nan 8.290 nan 0.000 0.550 203 T N -0.619 113.929 114.554 -0.010 0.000 2.841 203 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 203 T C -1.422 173.227 174.700 -0.085 0.000 0.991 203 T CA -0.367 61.707 62.100 -0.045 0.000 0.966 203 T CB 1.147 69.992 68.868 -0.038 0.000 0.962 203 T HN 0.272 nan 8.240 nan 0.000 0.438 204 Q N 2.792 122.486 119.800 -0.176 0.000 3.565 204 Q HA 0.021 4.361 4.340 -0.000 0.000 0.127 204 Q C -1.103 174.555 176.000 -0.569 0.000 0.965 204 Q CA -0.263 55.311 55.803 -0.381 0.000 1.282 204 Q CB -0.118 28.354 28.738 -0.444 0.000 1.464 204 Q HN 1.042 nan 8.270 nan 0.000 0.598 205 T N 0.395 114.671 114.554 -0.462 0.000 2.845 205 T HA 0.764 5.113 4.350 -0.000 0.000 0.288 205 T C -0.431 174.013 174.700 -0.427 0.000 0.980 205 T CA -0.247 61.664 62.100 -0.315 0.000 1.071 205 T CB 0.688 69.487 68.868 -0.116 0.000 0.941 205 T HN 0.327 nan 8.240 nan 0.000 0.487 206 Y N 1.807 122.188 120.300 0.134 0.000 2.326 206 Y HA 0.620 5.170 4.550 -0.000 0.000 0.329 206 Y C -0.210 175.870 175.900 0.300 0.000 0.973 206 Y CA -1.478 56.766 58.100 0.240 0.000 1.162 206 Y CB 1.340 39.930 38.460 0.217 0.000 1.147 206 Y HN 0.633 nan 8.280 nan 0.000 0.456 207 I N 3.750 124.570 120.570 0.417 0.000 2.498 207 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 207 I C -0.546 175.506 176.117 -0.108 0.000 1.032 207 I CA -0.879 60.512 61.300 0.152 0.000 1.073 207 I CB 1.418 39.450 38.000 0.055 0.000 1.251 207 I HN 0.678 nan 8.210 nan 0.000 0.426 208 c N 2.795 121.060 118.600 -0.558 0.000 2.388 208 c HA 0.624 5.194 4.570 -0.000 0.000 0.362 208 c C -0.213 173.564 174.090 -0.521 0.000 1.266 208 c CA -0.849 54.810 56.329 -1.117 0.000 2.028 208 c CB -0.484 41.155 42.510 -1.451 0.000 2.440 208 c HN 0.796 nan 8.230 nan 0.000 0.547 209 N N 1.685 120.123 118.700 -0.435 0.000 2.424 209 N HA 0.599 5.339 4.740 -0.000 0.000 0.271 209 N C -1.063 174.304 175.510 -0.238 0.000 0.985 209 N CA -0.515 52.386 53.050 -0.249 0.000 0.921 209 N CB 1.775 40.168 38.487 -0.157 0.000 1.149 209 N HN 0.638 nan 8.380 nan 0.000 0.492 210 V N 1.978 121.773 119.914 -0.200 0.000 2.459 210 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 210 V C -0.417 175.597 176.094 -0.133 0.000 1.029 210 V CA -0.760 61.429 62.300 -0.184 0.000 0.874 210 V CB 1.475 33.173 31.823 -0.208 0.000 0.985 210 V HN 0.690 nan 8.190 nan 0.000 0.438 211 N N 2.481 121.109 118.700 -0.120 0.000 2.491 211 N HA 0.259 4.998 4.740 -0.000 0.000 0.274 211 N C -1.038 174.438 175.510 -0.057 0.000 1.023 211 N CA -0.412 52.590 53.050 -0.079 0.000 0.902 211 N CB 1.161 39.604 38.487 -0.074 0.000 1.267 211 N HN 0.882 nan 8.380 nan 0.000 0.503 212 H N 3.777 122.750 119.070 -0.162 0.000 2.683 212 H HA 0.217 4.773 4.556 -0.000 0.000 0.270 212 H C 0.425 175.692 175.328 -0.102 0.000 1.201 212 H CA -0.246 55.695 56.048 -0.179 0.000 1.277 212 H CB 0.804 30.451 29.762 -0.192 0.000 1.400 212 H HN 0.507 nan 8.280 nan 0.000 0.504 213 K N 3.091 123.346 120.400 -0.242 0.000 2.147 213 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 213 K C -1.007 175.434 176.600 -0.264 0.000 1.049 213 K CA 1.009 57.172 56.287 -0.207 0.000 0.936 213 K CB -0.394 32.029 32.500 -0.128 0.000 0.722 213 K HN 0.489 nan 8.250 nan 0.000 0.446 214 P HA -0.105 nan 4.420 nan 0.000 0.221 214 P C 1.015 178.257 177.300 -0.097 0.000 1.150 214 P CA 1.236 64.166 63.100 -0.283 0.000 0.800 214 P CB 0.199 31.595 31.700 -0.505 0.000 0.787 215 S N -2.869 112.638 115.700 -0.321 0.000 2.540 215 S HA 0.149 4.619 4.470 -0.000 0.000 0.218 215 S C 0.659 175.290 174.600 0.052 0.000 0.977 215 S CA -0.087 58.157 58.200 0.072 0.000 0.918 215 S CB -0.944 62.417 63.200 0.269 0.000 0.806 215 S HN -0.041 nan 8.310 nan 0.000 0.496 216 N N 0.729 119.410 118.700 -0.031 0.000 2.783 216 N HA -0.124 4.615 4.740 -0.000 0.000 0.247 216 N C -1.266 174.253 175.510 0.015 0.000 1.089 216 N CA 1.162 54.207 53.050 -0.008 0.000 0.690 216 N CB -1.586 36.909 38.487 0.013 0.000 0.991 216 N HN 0.518 nan 8.380 nan 0.000 0.552 217 T N 0.699 115.268 114.554 0.026 0.000 2.812 217 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 217 T C -0.174 174.533 174.700 0.012 0.000 0.990 217 T CA -0.521 61.606 62.100 0.046 0.000 0.960 217 T CB 1.917 70.854 68.868 0.116 0.000 0.948 217 T HN 0.055 nan 8.240 nan 0.000 0.438 218 K N 2.347 122.739 120.400 -0.013 0.000 2.471 218 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 218 K C -1.396 175.174 176.600 -0.052 0.000 0.938 218 K CA -0.689 55.574 56.287 -0.039 0.000 0.796 218 K CB 2.144 34.622 32.500 -0.037 0.000 1.161 218 K HN 0.319 nan 8.250 nan 0.000 0.425 219 V N 2.211 122.076 119.914 -0.080 0.000 2.735 219 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 219 V C -1.068 174.960 176.094 -0.111 0.000 1.061 219 V CA -0.932 61.313 62.300 -0.092 0.000 0.913 219 V CB 2.192 33.946 31.823 -0.116 0.000 1.005 219 V HN 0.702 nan 8.190 nan 0.000 0.428 220 D N 2.868 123.212 120.400 -0.093 0.000 2.492 220 D HA 0.524 5.163 4.640 -0.000 0.000 0.248 220 D C -0.661 175.588 176.300 -0.086 0.000 1.101 220 D CA -0.487 53.454 54.000 -0.099 0.000 0.840 220 D CB 2.276 43.036 40.800 -0.066 0.000 1.209 220 D HN 0.461 nan 8.370 nan 0.000 0.524 221 K N 1.664 121.997 120.400 -0.112 0.000 2.463 221 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 221 K C -0.771 175.820 176.600 -0.015 0.000 0.942 221 K CA -0.762 55.486 56.287 -0.064 0.000 0.814 221 K CB 1.349 33.801 32.500 -0.079 0.000 1.122 221 K HN 0.083 nan 8.250 nan 0.000 0.425 222 K N 3.648 124.070 120.400 0.036 0.000 2.258 222 K HA 0.341 4.660 4.320 -0.000 0.000 0.284 222 K C -1.107 175.572 176.600 0.131 0.000 1.051 222 K CA -0.659 55.683 56.287 0.092 0.000 0.923 222 K CB 0.872 33.414 32.500 0.069 0.000 1.046 222 K HN 0.387 nan 8.250 nan 0.000 0.474 223 V N 5.386 125.426 119.914 0.210 0.000 2.417 223 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 223 V C -0.329 175.893 176.094 0.212 0.000 1.024 223 V CA -0.571 61.861 62.300 0.221 0.000 0.861 223 V CB 1.155 33.161 31.823 0.305 0.000 0.985 223 V HN 0.981 nan 8.190 nan 0.000 0.436 224 E N 5.023 125.315 120.200 0.154 0.000 2.446 224 E HA 0.697 5.047 4.350 -0.000 0.000 0.276 224 E C -3.079 173.582 176.600 0.102 0.000 0.969 224 E CA -2.088 54.393 56.400 0.134 0.000 0.800 224 E CB 2.108 31.871 29.700 0.105 0.000 1.341 224 E HN 0.360 nan 8.360 nan 0.000 0.460 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.138 63.100 0.064 0.000 0.800 225 P CB 0.000 31.734 31.700 0.057 0.000 0.726