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 3mds_1_B DATA FIRST_RESID 1 DATA SEQUENCE PYPFKLPDLG YPYEALEPHI DAKTMEIHHQ KHHGAYVTNL NAALEKYPYL DATA SEQUENCE HGVEVEVLLR HLAALPQDIQ TAVRNNGGGH LNHSLFWRLL TPGGAKEPVG DATA SEQUENCE ELKKAIDEQF GGFQALKEKL TQAAMGRFGS GWAWLVKDPF GKLHVLSTPN DATA SEQUENCE QDNPVMEGFT PIVGIDVWEH AYYLKYQNRR ADYLQAIWNV LNWDVAEEFF DATA SEQUENCE KKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.711 177.300 -0.982 0.000 1.155 1 P CA 0.000 62.858 63.100 -0.404 0.000 0.800 1 P CB 0.000 31.637 31.700 -0.104 0.000 0.726 2 Y N 1.875 121.608 120.300 -0.943 0.000 2.620 2 Y HA 0.366 4.916 4.550 0.001 0.000 0.330 2 Y C -1.948 173.659 175.900 -0.489 0.000 1.186 2 Y CA -0.135 57.493 58.100 -0.786 0.000 1.467 2 Y CB 0.130 38.281 38.460 -0.515 0.000 1.262 2 Y HN 0.089 nan 8.280 nan 0.000 0.550 3 P HA 0.171 nan 4.420 nan 0.000 0.286 3 P C -1.165 175.746 177.300 -0.648 0.000 1.269 3 P CA -0.133 62.260 63.100 -1.179 0.000 0.787 3 P CB 0.370 31.521 31.700 -0.915 0.000 0.920 4 F N 1.858 121.660 119.950 -0.247 0.000 2.444 4 F HA 0.271 4.798 4.527 0.001 0.000 0.331 4 F C 1.316 177.003 175.800 -0.189 0.000 1.167 4 F CA 0.356 58.265 58.000 -0.151 0.000 1.262 4 F CB 0.590 39.485 39.000 -0.175 0.000 1.196 4 F HN 0.078 nan 8.300 nan 0.000 0.583 5 K N 1.540 121.975 120.400 0.058 0.000 2.259 5 K HA 0.484 4.804 4.320 0.001 0.000 0.252 5 K C -1.378 175.231 176.600 0.015 0.000 0.936 5 K CA -1.072 55.216 56.287 0.002 0.000 0.810 5 K CB 1.927 34.442 32.500 0.024 0.000 1.143 5 K HN 0.354 nan 8.250 nan 0.000 0.427 6 L N 5.332 126.510 121.223 -0.076 0.000 2.418 6 L HA 0.219 4.560 4.340 0.001 0.000 0.274 6 L C -2.145 174.745 176.870 0.033 0.000 1.135 6 L CA -1.053 53.701 54.840 -0.143 0.000 0.870 6 L CB -0.002 41.900 42.059 -0.263 0.000 1.154 6 L HN 0.497 nan 8.230 nan 0.000 0.462 7 P HA 0.167 nan 4.420 nan 0.000 0.278 7 P C -1.045 176.395 177.300 0.234 0.000 1.238 7 P CA -0.506 62.730 63.100 0.227 0.000 0.794 7 P CB 0.717 32.620 31.700 0.339 0.000 0.955 8 D N 1.100 121.557 120.400 0.095 0.000 2.382 8 D HA 0.034 4.675 4.640 0.001 0.000 0.240 8 D C 1.610 177.761 176.300 -0.248 0.000 1.146 8 D CA -0.197 53.773 54.000 -0.050 0.000 0.897 8 D CB 0.693 41.435 40.800 -0.098 0.000 1.197 8 D HN 0.282 nan 8.370 nan 0.000 0.432 9 L N 1.235 122.032 121.223 -0.710 0.000 2.046 9 L HA -0.150 4.190 4.340 0.001 0.000 0.208 9 L C 1.705 178.118 176.870 -0.761 0.000 1.077 9 L CA 1.592 55.845 54.840 -0.978 0.000 0.747 9 L CB -0.392 40.847 42.059 -1.367 0.000 0.896 9 L HN 0.818 nan 8.230 nan 0.000 0.432 10 G N -1.557 106.928 108.800 -0.526 0.000 2.175 10 G HA2 -0.306 3.655 3.960 0.001 0.000 0.244 10 G HA3 -0.306 3.655 3.960 0.001 0.000 0.244 10 G C -0.042 174.776 174.900 -0.137 0.000 0.982 10 G CA 0.286 45.241 45.100 -0.242 0.000 0.641 10 G HN 0.490 nan 8.290 nan 0.000 0.527 11 Y N -2.472 117.720 120.300 -0.180 0.000 2.609 11 Y HA 0.739 5.289 4.550 0.001 0.000 0.336 11 Y C -2.833 172.911 175.900 -0.261 0.000 1.129 11 Y CA -3.044 54.958 58.100 -0.164 0.000 1.040 11 Y CB -0.073 38.328 38.460 -0.099 0.000 1.310 11 Y HN 0.056 nan 8.280 nan 0.000 0.460 12 P HA 0.100 nan 4.420 nan 0.000 0.269 12 P C -0.021 177.252 177.300 -0.045 0.000 1.215 12 P CA -0.009 63.004 63.100 -0.144 0.000 0.780 12 P CB 0.547 32.228 31.700 -0.031 0.000 0.898 13 Y N 0.790 121.099 120.300 0.015 0.000 2.333 13 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 13 Y C 2.032 177.979 175.900 0.077 0.000 1.144 13 Y CA 1.201 59.318 58.100 0.028 0.000 1.228 13 Y CB -0.702 37.755 38.460 -0.005 0.000 0.985 13 Y HN 0.427 nan 8.280 nan 0.000 0.542 14 E N -0.482 119.833 120.200 0.192 0.000 2.489 14 E HA 0.144 4.495 4.350 0.001 0.000 0.193 14 E C 1.866 178.526 176.600 0.099 0.000 1.057 14 E CA 0.686 57.164 56.400 0.130 0.000 0.866 14 E CB -0.379 29.373 29.700 0.087 0.000 0.916 14 E HN 0.327 nan 8.360 nan 0.000 0.500 15 A N 1.501 124.388 122.820 0.111 0.000 2.125 15 A HA -0.029 4.291 4.320 0.001 0.000 0.219 15 A C 2.069 179.668 177.584 0.025 0.000 1.156 15 A CA 0.711 52.778 52.037 0.051 0.000 0.671 15 A CB -0.457 18.559 19.000 0.026 0.000 0.794 15 A HN 0.272 nan 8.150 nan 0.000 0.459 16 L N -0.400 120.867 121.223 0.073 0.000 2.728 16 L HA 0.160 4.500 4.340 0.001 0.000 0.238 16 L C -0.003 176.942 176.870 0.124 0.000 1.143 16 L CA -0.427 54.477 54.840 0.106 0.000 0.937 16 L CB -0.108 42.027 42.059 0.127 0.000 1.225 16 L HN 0.193 nan 8.230 nan 0.000 0.507 17 E N 2.640 122.877 120.200 0.061 0.000 2.413 17 E HA 0.035 4.385 4.350 0.001 0.000 0.263 17 E C -1.490 175.024 176.600 -0.144 0.000 1.015 17 E CA -0.899 55.495 56.400 -0.011 0.000 0.916 17 E CB 0.856 30.559 29.700 0.004 0.000 0.947 17 E HN 0.046 nan 8.360 nan 0.000 0.440 18 P HA 0.062 nan 4.420 nan 0.000 0.261 18 P C 0.497 177.697 177.300 -0.166 0.000 1.352 18 P CA 0.294 63.273 63.100 -0.202 0.000 0.891 18 P CB 0.294 31.884 31.700 -0.184 0.000 1.383 19 H N 0.567 119.713 119.070 0.127 0.000 2.333 19 H HA 0.156 4.713 4.556 0.001 0.000 0.302 19 H C 1.058 176.557 175.328 0.285 0.000 1.075 19 H CA 0.918 57.078 56.048 0.187 0.000 1.348 19 H CB 0.176 30.009 29.762 0.118 0.000 1.393 19 H HN 0.220 nan 8.280 nan 0.000 0.509 20 I N 2.949 123.721 120.570 0.335 0.000 2.466 20 I HA 0.058 4.229 4.170 0.001 0.000 0.289 20 I C -0.310 175.940 176.117 0.221 0.000 1.026 20 I CA -1.022 60.488 61.300 0.349 0.000 1.078 20 I CB 2.343 40.574 38.000 0.385 0.000 1.249 20 I HN 0.102 nan 8.210 nan 0.000 0.429 21 D N 5.539 126.042 120.400 0.171 0.000 2.382 21 D HA 0.068 4.709 4.640 0.001 0.000 0.240 21 D C 0.912 177.288 176.300 0.127 0.000 1.146 21 D CA -0.350 53.711 54.000 0.102 0.000 0.897 21 D CB 1.795 42.622 40.800 0.046 0.000 1.197 21 D HN 0.607 nan 8.370 nan 0.000 0.432 22 A N 2.203 125.084 122.820 0.102 0.000 1.933 22 A HA -0.217 4.104 4.320 0.001 0.000 0.218 22 A C 2.115 179.733 177.584 0.057 0.000 1.175 22 A CA 1.653 53.761 52.037 0.118 0.000 0.628 22 A CB -0.580 18.489 19.000 0.115 0.000 0.814 22 A HN 0.721 nan 8.150 nan 0.000 0.444 23 K N -0.880 119.539 120.400 0.031 0.000 2.097 23 K HA -0.117 4.203 4.320 0.001 0.000 0.205 23 K C 1.978 178.579 176.600 0.002 0.000 1.050 23 K CA 1.758 58.038 56.287 -0.011 0.000 0.938 23 K CB -0.261 32.238 32.500 -0.003 0.000 0.718 23 K HN 0.430 nan 8.250 nan 0.000 0.442 24 T N 1.420 116.015 114.554 0.069 0.000 2.737 24 T HA -0.118 4.233 4.350 0.001 0.000 0.265 24 T C 1.785 176.600 174.700 0.191 0.000 1.038 24 T CA 1.242 63.421 62.100 0.132 0.000 1.144 24 T CB -0.044 68.930 68.868 0.176 0.000 0.866 24 T HN 0.158 nan 8.240 nan 0.000 0.434 25 M N 1.146 120.858 119.600 0.186 0.000 2.108 25 M HA -0.100 4.381 4.480 0.001 0.000 0.261 25 M C 2.301 178.556 176.300 -0.074 0.000 1.066 25 M CA 1.518 56.936 55.300 0.197 0.000 1.107 25 M CB -1.105 31.656 32.600 0.268 0.000 1.356 25 M HN 0.407 nan 8.290 nan 0.000 0.406 26 E N 0.557 120.507 120.200 -0.416 0.000 2.028 26 E HA -0.160 4.190 4.350 0.001 0.000 0.191 26 E C 2.058 178.447 176.600 -0.351 0.000 0.988 26 E CA 1.171 57.029 56.400 -0.905 0.000 0.799 26 E CB -0.034 29.126 29.700 -0.901 0.000 0.755 26 E HN 0.475 nan 8.360 nan 0.000 0.447 27 I N 0.223 120.706 120.570 -0.145 0.000 2.226 27 I HA -0.266 3.904 4.170 0.001 0.000 0.245 27 I C 2.581 178.764 176.117 0.109 0.000 1.100 27 I CA 1.376 62.645 61.300 -0.053 0.000 1.374 27 I CB -0.466 37.527 38.000 -0.012 0.000 1.057 27 I HN 0.319 nan 8.210 nan 0.000 0.413 28 H N -0.400 118.754 119.070 0.139 0.000 2.352 28 H HA -0.248 4.308 4.556 0.001 0.000 0.299 28 H C 2.432 177.978 175.328 0.363 0.000 1.097 28 H CA 1.765 58.008 56.048 0.324 0.000 1.311 28 H CB 0.132 30.199 29.762 0.508 0.000 1.377 28 H HN 0.383 nan 8.280 nan 0.000 0.504 29 H N -0.120 119.013 119.070 0.104 0.000 2.294 29 H HA -0.067 4.489 4.556 0.001 0.000 0.306 29 H C 2.029 177.351 175.328 -0.009 0.000 1.065 29 H CA 1.053 57.076 56.048 -0.042 0.000 1.343 29 H CB 0.477 29.988 29.762 -0.419 0.000 1.396 29 H HN 0.419 nan 8.280 nan 0.000 0.506 30 Q N 0.380 120.078 119.800 -0.170 0.000 2.123 30 Q HA -0.063 4.278 4.340 0.001 0.000 0.199 30 Q C 2.117 177.988 176.000 -0.216 0.000 0.966 30 Q CA 0.857 56.524 55.803 -0.226 0.000 0.845 30 Q CB 0.194 28.848 28.738 -0.140 0.000 0.907 30 Q HN 0.426 nan 8.270 nan 0.000 0.439 31 K N -0.546 119.728 120.400 -0.211 0.000 2.172 31 K HA 0.059 4.380 4.320 0.001 0.000 0.203 31 K C 2.005 178.362 176.600 -0.406 0.000 1.040 31 K CA 0.639 56.741 56.287 -0.309 0.000 0.974 31 K CB -0.265 32.009 32.500 -0.377 0.000 0.857 31 K HN 0.298 nan 8.250 nan 0.000 0.464 32 H N 0.136 119.039 119.070 -0.280 0.000 2.284 32 H HA -0.045 4.512 4.556 0.001 0.000 0.304 32 H C 2.216 177.186 175.328 -0.598 0.000 1.069 32 H CA 1.468 57.202 56.048 -0.522 0.000 1.327 32 H CB -0.344 29.097 29.762 -0.534 0.000 1.387 32 H HN 0.411 nan 8.280 nan 0.000 0.498 33 H N 0.182 119.106 119.070 -0.244 0.000 2.353 33 H HA -0.105 4.451 4.556 0.001 0.000 0.300 33 H C 2.378 177.645 175.328 -0.100 0.000 1.090 33 H CA 0.688 56.694 56.048 -0.070 0.000 1.327 33 H CB -0.004 29.897 29.762 0.232 0.000 1.383 33 H HN 0.388 nan 8.280 nan 0.000 0.508 34 G N 0.214 108.926 108.800 -0.146 0.000 2.469 34 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 34 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 34 G C 1.844 176.653 174.900 -0.153 0.000 1.150 34 G CA 0.877 45.853 45.100 -0.205 0.000 0.763 34 G HN 0.555 nan 8.290 nan 0.000 0.561 35 A N 0.021 122.709 122.820 -0.221 0.000 1.902 35 A HA 0.051 4.371 4.320 0.001 0.000 0.217 35 A C 2.243 179.779 177.584 -0.080 0.000 1.181 35 A CA 1.599 53.517 52.037 -0.198 0.000 0.623 35 A CB -0.596 18.224 19.000 -0.301 0.000 0.818 35 A HN 0.375 nan 8.150 nan 0.000 0.443 36 Y N -0.048 120.273 120.300 0.035 0.000 2.181 36 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 36 Y C 2.643 178.565 175.900 0.036 0.000 1.146 36 Y CA 0.875 59.013 58.100 0.063 0.000 1.164 36 Y CB -1.175 37.351 38.460 0.110 0.000 0.982 36 Y HN 0.085 nan 8.280 nan 0.000 0.515 37 V N -0.657 119.352 119.914 0.159 0.000 2.295 37 V HA -0.310 3.810 4.120 0.001 0.000 0.246 37 V C 2.261 178.357 176.094 0.002 0.000 1.049 37 V CA 2.434 64.716 62.300 -0.030 0.000 1.024 37 V CB -1.146 30.585 31.823 -0.153 0.000 0.648 37 V HN 0.430 nan 8.190 nan 0.000 0.447 38 T N 0.484 115.036 114.554 -0.004 0.000 2.684 38 T HA -0.186 4.165 4.350 0.001 0.000 0.267 38 T C 1.813 176.542 174.700 0.048 0.000 1.036 38 T CA 1.806 63.907 62.100 0.002 0.000 1.148 38 T CB -0.389 68.463 68.868 -0.028 0.000 0.863 38 T HN 0.443 nan 8.240 nan 0.000 0.436 39 N N 1.152 119.893 118.700 0.069 0.000 2.188 39 N HA -0.006 4.734 4.740 0.001 0.000 0.184 39 N C 1.746 177.324 175.510 0.113 0.000 1.018 39 N CA 0.518 53.625 53.050 0.095 0.000 0.858 39 N CB -0.667 37.893 38.487 0.121 0.000 0.989 39 N HN 0.215 nan 8.380 nan 0.000 0.426 40 L N 1.810 123.100 121.223 0.111 0.000 2.012 40 L HA -0.097 4.244 4.340 0.001 0.000 0.210 40 L C 1.543 178.530 176.870 0.196 0.000 1.073 40 L CA 1.747 56.650 54.840 0.104 0.000 0.748 40 L CB -0.892 41.172 42.059 0.008 0.000 0.891 40 L HN 0.062 nan 8.230 nan 0.000 0.431 41 N N 0.201 119.033 118.700 0.220 0.000 2.120 41 N HA -0.132 4.608 4.740 0.001 0.000 0.188 41 N C 1.833 177.510 175.510 0.279 0.000 1.024 41 N CA 1.596 54.837 53.050 0.318 0.000 0.852 41 N CB -0.526 38.049 38.487 0.147 0.000 1.003 41 N HN 0.548 nan 8.380 nan 0.000 0.424 42 A N 0.821 123.741 122.820 0.167 0.000 1.933 42 A HA 0.037 4.358 4.320 0.001 0.000 0.218 42 A C 2.337 179.997 177.584 0.127 0.000 1.175 42 A CA 1.830 53.944 52.037 0.128 0.000 0.628 42 A CB -0.660 18.393 19.000 0.088 0.000 0.814 42 A HN 0.323 nan 8.150 nan 0.000 0.444 43 A N -0.453 122.453 122.820 0.143 0.000 1.898 43 A HA 0.067 4.387 4.320 0.001 0.000 0.216 43 A C 2.066 179.758 177.584 0.180 0.000 1.181 43 A CA 1.350 53.477 52.037 0.150 0.000 0.620 43 A CB -0.463 18.619 19.000 0.137 0.000 0.819 43 A HN 0.451 nan 8.150 nan 0.000 0.442 44 L N -0.764 120.564 121.223 0.175 0.000 2.418 44 L HA -0.054 4.286 4.340 0.001 0.000 0.218 44 L C 2.392 179.245 176.870 -0.029 0.000 1.125 44 L CA 0.921 55.833 54.840 0.120 0.000 0.835 44 L CB -0.314 41.827 42.059 0.136 0.000 0.953 44 L HN 0.570 nan 8.230 nan 0.000 0.454 45 E N 1.506 121.690 120.200 -0.025 0.000 2.130 45 E HA -0.275 4.076 4.350 0.001 0.000 0.196 45 E C 1.670 178.255 176.600 -0.024 0.000 0.998 45 E CA 1.597 57.973 56.400 -0.040 0.000 0.806 45 E CB 0.180 29.938 29.700 0.098 0.000 0.738 45 E HN 0.512 nan 8.360 nan 0.000 0.459 46 K N -0.825 119.504 120.400 -0.118 0.000 2.432 46 K HA -0.056 4.264 4.320 0.001 0.000 0.196 46 K C -0.158 176.064 176.600 -0.630 0.000 1.038 46 K CA 0.620 56.682 56.287 -0.375 0.000 0.986 46 K CB 0.059 32.251 32.500 -0.514 0.000 0.782 46 K HN 0.109 nan 8.250 nan 0.000 0.485 47 Y N -0.021 120.257 120.300 -0.036 0.000 2.748 47 Y HA 0.278 4.829 4.550 0.001 0.000 0.359 47 Y C -2.090 173.567 175.900 -0.405 0.000 1.030 47 Y CA -2.918 55.131 58.100 -0.084 0.000 1.169 47 Y CB 1.285 39.702 38.460 -0.072 0.000 1.127 47 Y HN -0.073 nan 8.280 nan 0.000 0.644 48 P HA -0.284 nan 4.420 nan 0.000 0.217 48 P C 1.424 178.404 177.300 -0.534 0.000 1.148 48 P CA 1.761 64.312 63.100 -0.915 0.000 0.834 48 P CB -0.101 31.409 31.700 -0.317 0.000 0.783 49 Y N -1.463 118.686 120.300 -0.252 0.000 2.497 49 Y HA -0.003 4.548 4.550 0.001 0.000 0.292 49 Y C 1.421 177.278 175.900 -0.072 0.000 1.137 49 Y CA 0.804 58.833 58.100 -0.119 0.000 1.285 49 Y CB -1.451 36.977 38.460 -0.052 0.000 0.991 49 Y HN -0.088 nan 8.280 nan 0.000 0.556 50 L N -0.008 120.886 121.223 -0.548 0.000 2.640 50 L HA 0.122 4.462 4.340 0.001 0.000 0.230 50 L C 1.505 178.375 176.870 -0.000 0.000 1.123 50 L CA 0.124 54.750 54.840 -0.357 0.000 0.900 50 L CB -0.468 41.343 42.059 -0.413 0.000 1.146 50 L HN 0.372 nan 8.230 nan 0.000 0.484 51 H N -0.382 118.616 119.070 -0.120 0.000 2.545 51 H HA -0.010 4.546 4.556 0.001 0.000 0.282 51 H C 1.833 177.172 175.328 0.018 0.000 1.020 51 H CA 0.513 56.532 56.048 -0.048 0.000 1.243 51 H CB 0.364 30.098 29.762 -0.047 0.000 1.377 51 H HN 0.392 nan 8.280 nan 0.000 0.581 52 G N 0.747 109.622 108.800 0.125 0.000 3.502 52 G HA2 0.233 4.193 3.960 0.001 0.000 0.267 52 G HA3 0.233 4.193 3.960 0.001 0.000 0.267 52 G C -0.107 174.835 174.900 0.070 0.000 1.090 52 G CA -0.124 45.024 45.100 0.080 0.000 0.795 52 G HN -0.011 nan 8.290 nan 0.000 0.535 53 V N 1.306 121.277 119.914 0.095 0.000 2.427 53 V HA 0.296 4.416 4.120 0.001 0.000 0.286 53 V C -0.144 176.070 176.094 0.199 0.000 1.034 53 V CA -1.187 61.179 62.300 0.109 0.000 0.893 53 V CB 1.811 33.678 31.823 0.074 0.000 0.982 53 V HN 0.181 nan 8.190 nan 0.000 0.452 54 E N 2.094 122.399 120.200 0.174 0.000 2.404 54 E HA 0.049 4.400 4.350 0.001 0.000 0.261 54 E C 1.078 177.815 176.600 0.229 0.000 1.074 54 E CA 0.022 56.566 56.400 0.241 0.000 0.917 54 E CB 1.654 31.441 29.700 0.146 0.000 0.965 54 E HN 0.432 nan 8.360 nan 0.000 0.433 55 V N 2.920 122.973 119.914 0.232 0.000 2.392 55 V HA -0.298 3.822 4.120 0.001 0.000 0.249 55 V C 1.593 177.673 176.094 -0.023 0.000 1.059 55 V CA 2.224 64.525 62.300 0.002 0.000 1.051 55 V CB -0.157 31.525 31.823 -0.234 0.000 0.658 55 V HN 0.578 nan 8.190 nan 0.000 0.455 56 E N -0.197 119.993 120.200 -0.017 0.000 2.118 56 E HA -0.176 4.175 4.350 0.001 0.000 0.195 56 E C 2.100 178.695 176.600 -0.009 0.000 0.992 56 E CA 1.698 58.069 56.400 -0.049 0.000 0.804 56 E CB -0.401 29.267 29.700 -0.054 0.000 0.741 56 E HN 0.552 nan 8.360 nan 0.000 0.458 57 V N 0.709 120.652 119.914 0.049 0.000 2.358 57 V HA -0.222 3.898 4.120 0.001 0.000 0.246 57 V C 2.183 178.368 176.094 0.151 0.000 1.047 57 V CA 1.371 63.741 62.300 0.117 0.000 1.035 57 V CB -0.454 31.429 31.823 0.100 0.000 0.658 57 V HN 0.255 nan 8.190 nan 0.000 0.452 58 L N -0.681 120.591 121.223 0.082 0.000 2.046 58 L HA -0.190 4.151 4.340 0.001 0.000 0.208 58 L C 2.408 179.293 176.870 0.025 0.000 1.077 58 L CA 1.547 56.422 54.840 0.058 0.000 0.747 58 L CB -0.529 41.549 42.059 0.032 0.000 0.896 58 L HN 0.300 nan 8.230 nan 0.000 0.432 59 L N -0.763 120.445 121.223 -0.024 0.000 2.141 59 L HA -0.169 4.172 4.340 0.001 0.000 0.209 59 L C 2.674 179.483 176.870 -0.102 0.000 1.094 59 L CA 1.102 55.899 54.840 -0.071 0.000 0.763 59 L CB -0.423 41.570 42.059 -0.111 0.000 0.908 59 L HN 0.208 nan 8.230 nan 0.000 0.437 60 R N -0.980 119.446 120.500 -0.124 0.000 2.235 60 R HA -0.064 4.277 4.340 0.001 0.000 0.213 60 R C 0.454 176.445 176.300 -0.515 0.000 1.059 60 R CA 0.689 56.609 56.100 -0.299 0.000 0.997 60 R CB 0.018 30.110 30.300 -0.347 0.000 0.884 60 R HN 0.445 nan 8.270 nan 0.000 0.462 61 H N -0.803 118.240 119.070 -0.046 0.000 2.505 61 H HA 0.171 4.728 4.556 0.001 0.000 0.260 61 H C 0.981 176.288 175.328 -0.035 0.000 1.168 61 H CA -0.242 55.784 56.048 -0.035 0.000 0.945 61 H CB 0.357 30.104 29.762 -0.025 0.000 1.800 61 H HN -0.035 nan 8.280 nan 0.000 0.586 62 L N 0.130 121.356 121.223 0.005 0.000 2.043 62 L HA -0.256 4.085 4.340 0.001 0.000 0.212 62 L C 2.494 179.368 176.870 0.007 0.000 1.075 62 L CA 1.493 56.333 54.840 -0.001 0.000 0.752 62 L CB -0.329 41.716 42.059 -0.023 0.000 0.891 62 L HN 0.513 nan 8.230 nan 0.000 0.432 63 A N -0.400 122.424 122.820 0.006 0.000 2.076 63 A HA -0.127 4.194 4.320 0.001 0.000 0.220 63 A C 2.381 179.977 177.584 0.021 0.000 1.160 63 A CA 1.644 53.686 52.037 0.009 0.000 0.653 63 A CB -0.518 18.485 19.000 0.003 0.000 0.801 63 A HN 0.449 nan 8.150 nan 0.000 0.455 64 A N -0.718 122.128 122.820 0.043 0.000 2.072 64 A HA 0.388 4.708 4.320 0.001 0.000 0.216 64 A C 0.979 178.576 177.584 0.020 0.000 1.156 64 A CA -0.093 51.969 52.037 0.042 0.000 0.701 64 A CB -0.264 18.779 19.000 0.071 0.000 0.816 64 A HN 0.431 nan 8.150 nan 0.000 0.458 65 L N 0.624 121.845 121.223 -0.004 0.000 2.439 65 L HA 0.215 4.555 4.340 0.001 0.000 0.269 65 L C -2.281 174.534 176.870 -0.091 0.000 1.179 65 L CA -1.956 52.847 54.840 -0.062 0.000 0.828 65 L CB -0.036 41.978 42.059 -0.074 0.000 1.106 65 L HN 0.010 nan 8.230 nan 0.000 0.467 66 P HA -0.080 nan 4.420 nan 0.000 0.264 66 P C 0.177 177.422 177.300 -0.092 0.000 1.179 66 P CA -0.135 62.846 63.100 -0.197 0.000 0.763 66 P CB 0.382 31.759 31.700 -0.537 0.000 0.806 67 Q N 3.070 122.853 119.800 -0.029 0.000 2.181 67 Q HA -0.220 4.121 4.340 0.001 0.000 0.205 67 Q C 1.026 177.042 176.000 0.026 0.000 0.980 67 Q CA 1.926 57.731 55.803 0.004 0.000 0.862 67 Q CB -1.080 27.668 28.738 0.015 0.000 0.905 67 Q HN 0.597 nan 8.270 nan 0.000 0.429 68 D N 1.382 121.815 120.400 0.054 0.000 2.348 68 D HA -0.104 4.536 4.640 0.001 0.000 0.216 68 D C 1.784 178.141 176.300 0.095 0.000 0.970 68 D CA 0.854 54.907 54.000 0.088 0.000 0.889 68 D CB -0.246 40.632 40.800 0.129 0.000 0.912 68 D HN 0.640 nan 8.370 nan 0.000 0.524 69 I N -4.184 116.428 120.570 0.069 0.000 4.154 69 I HA 0.185 4.356 4.170 0.001 0.000 0.334 69 I C 1.914 178.051 176.117 0.035 0.000 1.371 69 I CA -0.561 60.783 61.300 0.073 0.000 1.110 69 I CB 0.129 38.195 38.000 0.109 0.000 1.085 69 I HN -0.274 nan 8.210 nan 0.000 0.398 70 Q N 1.659 121.467 119.800 0.014 0.000 2.045 70 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 70 Q C 1.982 177.994 176.000 0.019 0.000 0.991 70 Q CA 2.935 58.742 55.803 0.007 0.000 0.851 70 Q CB -0.270 28.470 28.738 0.004 0.000 0.911 70 Q HN 0.587 nan 8.270 nan 0.000 0.418 71 T N 0.601 115.174 114.554 0.032 0.000 2.777 71 T HA -0.109 4.241 4.350 0.001 0.000 0.266 71 T C 1.863 176.592 174.700 0.049 0.000 1.040 71 T CA 1.099 63.224 62.100 0.041 0.000 1.141 71 T CB -0.295 68.602 68.868 0.049 0.000 0.868 71 T HN 0.398 nan 8.240 nan 0.000 0.444 72 A N 1.072 123.927 122.820 0.059 0.000 1.908 72 A HA -0.069 4.252 4.320 0.001 0.000 0.218 72 A C 2.574 180.189 177.584 0.052 0.000 1.181 72 A CA 1.468 53.547 52.037 0.071 0.000 0.627 72 A CB -1.022 18.029 19.000 0.084 0.000 0.818 72 A HN 0.361 nan 8.150 nan 0.000 0.445 73 V N -0.096 119.838 119.914 0.034 0.000 2.358 73 V HA -0.219 3.902 4.120 0.001 0.000 0.246 73 V C 2.610 178.692 176.094 -0.021 0.000 1.047 73 V CA 2.122 64.425 62.300 0.006 0.000 1.035 73 V CB -0.829 30.995 31.823 0.002 0.000 0.658 73 V HN 0.665 nan 8.190 nan 0.000 0.452 74 R N 0.481 120.974 120.500 -0.011 0.000 2.080 74 R HA -0.199 4.141 4.340 0.001 0.000 0.236 74 R C 2.237 178.517 176.300 -0.033 0.000 1.137 74 R CA 2.234 58.320 56.100 -0.024 0.000 0.943 74 R CB -0.256 30.043 30.300 -0.003 0.000 0.846 74 R HN 0.518 nan 8.270 nan 0.000 0.431 75 N N 0.422 119.121 118.700 -0.001 0.000 2.135 75 N HA -0.098 4.643 4.740 0.001 0.000 0.186 75 N C 1.323 176.770 175.510 -0.105 0.000 1.027 75 N CA 1.302 54.349 53.050 -0.005 0.000 0.849 75 N CB -0.424 38.111 38.487 0.079 0.000 1.002 75 N HN 0.339 nan 8.380 nan 0.000 0.425 76 N N 0.140 118.822 118.700 -0.031 0.000 2.368 76 N HA 0.011 4.751 4.740 0.001 0.000 0.176 76 N C 1.777 177.256 175.510 -0.051 0.000 1.021 76 N CA 0.753 53.798 53.050 -0.008 0.000 0.888 76 N CB -0.180 38.389 38.487 0.136 0.000 0.995 76 N HN 0.235 nan 8.380 nan 0.000 0.437 77 G N 0.874 109.631 108.800 -0.072 0.000 2.404 77 G HA2 -0.159 3.802 3.960 0.001 0.000 0.215 77 G HA3 -0.159 3.802 3.960 0.001 0.000 0.215 77 G C 1.582 176.396 174.900 -0.143 0.000 1.174 77 G CA 1.046 46.078 45.100 -0.114 0.000 0.780 77 G HN 0.370 nan 8.290 nan 0.000 0.537 78 G N 0.853 109.553 108.800 -0.168 0.000 2.440 78 G HA2 0.024 3.984 3.960 0.001 0.000 0.218 78 G HA3 0.024 3.984 3.960 0.001 0.000 0.218 78 G C 1.788 176.503 174.900 -0.307 0.000 1.154 78 G CA 1.432 46.398 45.100 -0.224 0.000 0.767 78 G HN 0.608 nan 8.290 nan 0.000 0.552 79 G N 0.037 108.598 108.800 -0.398 0.000 2.446 79 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 79 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 79 G C 1.604 176.430 174.900 -0.123 0.000 1.168 79 G CA 1.483 46.227 45.100 -0.594 0.000 0.771 79 G HN 0.538 nan 8.290 nan 0.000 0.551 80 H N 0.388 119.386 119.070 -0.119 0.000 2.267 80 H HA -0.036 4.520 4.556 0.001 0.000 0.297 80 H C 2.365 177.635 175.328 -0.097 0.000 1.080 80 H CA 1.607 57.673 56.048 0.030 0.000 1.278 80 H CB -0.581 29.204 29.762 0.039 0.000 1.365 80 H HN 0.202 nan 8.280 nan 0.000 0.489 81 L N 0.726 121.735 121.223 -0.356 0.000 2.046 81 L HA -0.148 4.192 4.340 0.001 0.000 0.208 81 L C 1.699 178.316 176.870 -0.423 0.000 1.077 81 L CA 1.747 56.334 54.840 -0.421 0.000 0.747 81 L CB -0.956 40.901 42.059 -0.337 0.000 0.896 81 L HN 0.263 nan 8.230 nan 0.000 0.432 82 N N -0.767 117.612 118.700 -0.535 0.000 2.084 82 N HA -0.183 4.557 4.740 0.001 0.000 0.190 82 N C 1.833 176.817 175.510 -0.877 0.000 1.030 82 N CA 1.809 54.324 53.050 -0.891 0.000 0.849 82 N CB -0.512 37.016 38.487 -1.597 0.000 1.012 82 N HN 0.550 nan 8.380 nan 0.000 0.423 83 H N -0.133 118.560 119.070 -0.629 0.000 2.389 83 H HA 0.155 4.711 4.556 0.001 0.000 0.299 83 H C 2.093 176.958 175.328 -0.771 0.000 1.081 83 H CA 1.339 56.943 56.048 -0.741 0.000 1.345 83 H CB -0.022 29.247 29.762 -0.822 0.000 1.393 83 H HN 0.106 nan 8.280 nan 0.000 0.520 84 S N 0.245 115.780 115.700 -0.274 0.000 2.382 84 S HA -0.123 4.348 4.470 0.001 0.000 0.228 84 S C 2.118 176.736 174.600 0.030 0.000 1.027 84 S CA 1.007 59.244 58.200 0.061 0.000 0.991 84 S CB -0.214 63.002 63.200 0.028 0.000 0.823 84 S HN 0.261 nan 8.310 nan 0.000 0.469 85 L N -0.253 120.922 121.223 -0.080 0.000 2.056 85 L HA -0.044 4.296 4.340 0.001 0.000 0.207 85 L C 2.230 179.205 176.870 0.174 0.000 1.078 85 L CA 1.077 55.942 54.840 0.041 0.000 0.749 85 L CB -0.492 41.526 42.059 -0.068 0.000 0.901 85 L HN 0.226 nan 8.230 nan 0.000 0.433 86 F N -0.022 119.811 119.950 -0.196 0.000 2.126 86 F HA -0.231 4.296 4.527 0.001 0.000 0.299 86 F C 2.046 177.859 175.800 0.022 0.000 1.096 86 F CA 1.290 59.197 58.000 -0.155 0.000 1.255 86 F CB -0.567 38.240 39.000 -0.322 0.000 0.997 86 F HN 0.034 nan 8.300 nan 0.000 0.479 87 W N 0.271 121.723 121.300 0.254 0.000 2.388 87 W HA -0.116 4.545 4.660 0.001 0.000 0.294 87 W C 2.518 179.157 176.519 0.201 0.000 1.212 87 W CA 0.550 58.002 57.345 0.180 0.000 1.271 87 W CB -0.486 29.080 29.460 0.176 0.000 1.126 87 W HN -0.204 nan 8.180 nan 0.000 0.535 88 R N 0.522 121.254 120.500 0.388 0.000 2.092 88 R HA -0.099 4.241 4.340 0.001 0.000 0.231 88 R C 1.997 178.378 176.300 0.135 0.000 1.119 88 R CA 1.103 57.374 56.100 0.285 0.000 0.970 88 R CB -0.954 29.547 30.300 0.334 0.000 0.864 88 R HN 0.330 nan 8.270 nan 0.000 0.440 89 L N 0.752 122.041 121.223 0.110 0.000 2.362 89 L HA -0.078 4.263 4.340 0.001 0.000 0.219 89 L C 1.848 178.635 176.870 -0.138 0.000 1.134 89 L CA 0.737 55.553 54.840 -0.041 0.000 0.807 89 L CB -0.067 41.997 42.059 0.009 0.000 0.927 89 L HN 0.162 nan 8.230 nan 0.000 0.447 90 L N -1.235 119.926 121.223 -0.103 0.000 2.607 90 L HA 0.105 4.445 4.340 0.001 0.000 0.228 90 L C 0.582 177.279 176.870 -0.288 0.000 1.123 90 L CA -0.276 54.454 54.840 -0.183 0.000 0.890 90 L CB -0.231 41.726 42.059 -0.170 0.000 1.103 90 L HN 0.034 nan 8.230 nan 0.000 0.468 91 T N 2.554 117.017 114.554 -0.152 0.000 2.822 91 T HA 0.048 4.398 4.350 0.001 0.000 0.288 91 T C -2.173 172.355 174.700 -0.287 0.000 0.991 91 T CA -0.525 61.437 62.100 -0.229 0.000 1.176 91 T CB 0.285 69.164 68.868 0.018 0.000 0.951 91 T HN -0.026 nan 8.240 nan 0.000 0.526 92 P HA 0.323 nan 4.420 nan 0.000 0.272 92 P C 0.991 178.227 177.300 -0.106 0.000 1.223 92 P CA 0.356 63.325 63.100 -0.218 0.000 0.784 92 P CB 0.475 32.046 31.700 -0.216 0.000 0.923 93 G N 0.405 109.166 108.800 -0.064 0.000 2.176 93 G HA2 -0.108 3.852 3.960 0.001 0.000 0.232 93 G HA3 -0.108 3.852 3.960 0.001 0.000 0.232 93 G C 0.517 175.406 174.900 -0.018 0.000 0.986 93 G CA -0.229 44.852 45.100 -0.031 0.000 0.643 93 G HN 0.888 nan 8.290 nan 0.000 0.522 94 G N -0.260 108.527 108.800 -0.022 0.000 2.531 94 G HA2 0.787 4.748 3.960 0.001 0.000 0.313 94 G HA3 0.787 4.748 3.960 0.001 0.000 0.313 94 G C 0.601 175.523 174.900 0.037 0.000 1.238 94 G CA 0.261 45.361 45.100 0.000 0.000 0.994 94 G HN 1.544 nan 8.290 nan 0.000 0.493 95 A N -0.466 122.391 122.820 0.062 0.000 2.531 95 A HA 0.279 4.600 4.320 0.001 0.000 0.236 95 A C 1.095 178.788 177.584 0.181 0.000 1.062 95 A CA 0.256 52.342 52.037 0.082 0.000 0.760 95 A CB 0.250 19.292 19.000 0.071 0.000 0.995 95 A HN 0.659 nan 8.150 nan 0.000 0.501 96 K N 0.638 121.109 120.400 0.119 0.000 2.374 96 K HA 0.108 4.428 4.320 0.001 0.000 0.196 96 K C -0.096 176.521 176.600 0.027 0.000 1.023 96 K CA 0.571 56.967 56.287 0.181 0.000 1.103 96 K CB 0.317 32.880 32.500 0.106 0.000 0.848 96 K HN 0.813 nan 8.250 nan 0.000 0.528 97 E N 0.278 120.285 120.200 -0.323 0.000 2.408 97 E HA 0.278 4.629 4.350 0.001 0.000 0.275 97 E C -2.851 173.055 176.600 -1.158 0.000 0.935 97 E CA -2.489 53.279 56.400 -1.054 0.000 0.775 97 E CB 2.193 31.512 29.700 -0.634 0.000 1.277 97 E HN -0.216 nan 8.360 nan 0.000 0.455 98 P HA -0.041 nan 4.420 nan 0.000 0.267 98 P C -0.755 176.298 177.300 -0.413 0.000 1.200 98 P CA 0.062 62.604 63.100 -0.930 0.000 0.772 98 P CB 0.465 31.591 31.700 -0.958 0.000 0.855 99 V N -1.150 118.667 119.914 -0.162 0.000 3.158 99 V HA 0.927 5.048 4.120 0.001 0.000 0.311 99 V C 0.586 176.653 176.094 -0.046 0.000 1.181 99 V CA -0.166 62.078 62.300 -0.093 0.000 1.054 99 V CB 0.920 32.725 31.823 -0.030 0.000 1.085 99 V HN 0.897 nan 8.190 nan 0.000 0.446 100 G N 0.729 109.515 108.800 -0.024 0.000 2.582 100 G HA2 -0.234 3.727 3.960 0.001 0.000 0.288 100 G HA3 -0.234 3.727 3.960 0.001 0.000 0.288 100 G C 0.562 175.468 174.900 0.009 0.000 1.247 100 G CA 0.835 45.941 45.100 0.011 0.000 0.972 100 G HN 1.044 nan 8.290 nan 0.000 0.557 101 E N -0.445 119.799 120.200 0.073 0.000 2.110 101 E HA -0.090 4.261 4.350 0.001 0.000 0.193 101 E C 2.691 179.205 176.600 -0.144 0.000 0.988 101 E CA 1.432 57.898 56.400 0.111 0.000 0.804 101 E CB -0.299 29.617 29.700 0.360 0.000 0.745 101 E HN 0.450 nan 8.360 nan 0.000 0.458 102 L N 1.793 122.806 121.223 -0.351 0.000 2.083 102 L HA -0.147 4.193 4.340 0.001 0.000 0.209 102 L C 2.274 178.943 176.870 -0.335 0.000 1.083 102 L CA 1.854 56.270 54.840 -0.708 0.000 0.752 102 L CB -0.452 41.394 42.059 -0.355 0.000 0.899 102 L HN -0.027 nan 8.230 nan 0.000 0.433 103 K N -0.413 119.870 120.400 -0.195 0.000 2.026 103 K HA -0.251 4.070 4.320 0.001 0.000 0.208 103 K C 2.185 178.714 176.600 -0.119 0.000 1.048 103 K CA 1.807 57.991 56.287 -0.172 0.000 0.929 103 K CB -0.061 32.345 32.500 -0.157 0.000 0.713 103 K HN 0.255 nan 8.250 nan 0.000 0.439 104 K N 0.127 120.472 120.400 -0.091 0.000 2.032 104 K HA -0.131 4.190 4.320 0.001 0.000 0.209 104 K C 2.072 178.646 176.600 -0.042 0.000 1.048 104 K CA 1.541 57.801 56.287 -0.045 0.000 0.927 104 K CB -0.215 32.281 32.500 -0.007 0.000 0.712 104 K HN 0.270 nan 8.250 nan 0.000 0.441 105 A N 0.866 123.634 122.820 -0.087 0.000 1.902 105 A HA -0.138 4.182 4.320 0.001 0.000 0.217 105 A C 2.135 179.715 177.584 -0.008 0.000 1.181 105 A CA 1.331 53.336 52.037 -0.054 0.000 0.623 105 A CB -0.568 18.352 19.000 -0.133 0.000 0.818 105 A HN 0.204 nan 8.150 nan 0.000 0.443 106 I N -0.195 120.380 120.570 0.008 0.000 2.252 106 I HA -0.213 3.957 4.170 0.001 0.000 0.245 106 I C 1.781 177.977 176.117 0.132 0.000 1.102 106 I CA 1.390 62.797 61.300 0.177 0.000 1.385 106 I CB -0.388 37.673 38.000 0.101 0.000 1.064 106 I HN 0.247 nan 8.210 nan 0.000 0.414 107 D N 0.724 121.143 120.400 0.031 0.000 2.144 107 D HA -0.170 4.470 4.640 0.001 0.000 0.199 107 D C 2.086 178.390 176.300 0.005 0.000 0.984 107 D CA 1.234 55.243 54.000 0.017 0.000 0.834 107 D CB -0.146 40.645 40.800 -0.014 0.000 0.955 107 D HN 0.428 nan 8.370 nan 0.000 0.465 108 E N 0.205 120.397 120.200 -0.014 0.000 2.072 108 E HA -0.092 4.259 4.350 0.001 0.000 0.190 108 E C 2.105 178.655 176.600 -0.083 0.000 0.982 108 E CA 0.665 57.044 56.400 -0.035 0.000 0.803 108 E CB 0.069 29.752 29.700 -0.029 0.000 0.755 108 E HN 0.362 nan 8.360 nan 0.000 0.453 109 Q N -0.894 118.816 119.800 -0.150 0.000 2.297 109 Q HA 0.035 4.376 4.340 0.001 0.000 0.203 109 Q C 1.263 176.953 176.000 -0.517 0.000 0.931 109 Q CA 0.688 56.269 55.803 -0.371 0.000 0.885 109 Q CB 0.342 28.741 28.738 -0.565 0.000 0.991 109 Q HN 0.252 nan 8.270 nan 0.000 0.498 110 F N -1.204 118.741 119.950 -0.007 0.000 2.694 110 F HA 0.332 4.860 4.527 0.001 0.000 0.292 110 F C 1.454 177.243 175.800 -0.020 0.000 1.121 110 F CA 0.621 58.616 58.000 -0.008 0.000 1.352 110 F CB 0.967 39.968 39.000 0.002 0.000 1.107 110 F HN 0.138 nan 8.300 nan 0.000 0.597 111 G N -0.048 108.820 108.800 0.113 0.000 2.176 111 G HA2 0.177 4.138 3.960 0.001 0.000 0.232 111 G HA3 0.177 4.138 3.960 0.001 0.000 0.232 111 G C 0.493 175.419 174.900 0.044 0.000 0.986 111 G CA -0.138 44.995 45.100 0.054 0.000 0.643 111 G HN 1.070 nan 8.290 nan 0.000 0.522 112 G N -2.097 106.747 108.800 0.072 0.000 2.353 112 G HA2 0.451 4.412 3.960 0.001 0.000 0.308 112 G HA3 0.451 4.412 3.960 0.001 0.000 0.308 112 G C 0.044 174.977 174.900 0.055 0.000 1.418 112 G CA 0.047 45.170 45.100 0.038 0.000 0.966 112 G HN 1.187 nan 8.290 nan 0.000 0.638 113 F N 0.703 120.543 119.950 -0.184 0.000 2.171 113 F HA -0.022 4.506 4.527 0.001 0.000 0.300 113 F C 2.697 178.325 175.800 -0.287 0.000 1.090 113 F CA 2.473 60.302 58.000 -0.286 0.000 1.293 113 F CB -0.024 38.754 39.000 -0.370 0.000 1.013 113 F HN 0.403 nan 8.300 nan 0.000 0.486 114 Q N 0.402 120.036 119.800 -0.276 0.000 2.124 114 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 114 Q C 2.540 178.338 176.000 -0.336 0.000 0.977 114 Q CA 1.539 57.099 55.803 -0.406 0.000 0.850 114 Q CB -1.187 27.401 28.738 -0.250 0.000 0.901 114 Q HN 0.504 nan 8.270 nan 0.000 0.429 115 A N 1.252 123.960 122.820 -0.186 0.000 1.898 115 A HA -0.107 4.214 4.320 0.001 0.000 0.216 115 A C 2.071 179.551 177.584 -0.173 0.000 1.181 115 A CA 0.889 52.857 52.037 -0.115 0.000 0.620 115 A CB -0.633 18.370 19.000 0.005 0.000 0.819 115 A HN 0.339 nan 8.150 nan 0.000 0.442 116 L N -0.441 120.643 121.223 -0.232 0.000 2.046 116 L HA -0.157 4.184 4.340 0.001 0.000 0.208 116 L C 2.334 179.001 176.870 -0.338 0.000 1.077 116 L CA 2.396 57.013 54.840 -0.372 0.000 0.747 116 L CB -0.664 41.222 42.059 -0.289 0.000 0.896 116 L HN 0.471 nan 8.230 nan 0.000 0.432 117 K N -0.125 119.929 120.400 -0.576 0.000 2.063 117 K HA -0.265 4.055 4.320 0.001 0.000 0.208 117 K C 2.016 178.381 176.600 -0.391 0.000 1.048 117 K CA 1.833 57.622 56.287 -0.830 0.000 0.928 117 K CB -0.027 31.610 32.500 -1.439 0.000 0.713 117 K HN 0.394 nan 8.250 nan 0.000 0.442 118 E N 0.587 120.594 120.200 -0.320 0.000 2.072 118 E HA -0.190 4.160 4.350 0.001 0.000 0.191 118 E C 1.653 178.204 176.600 -0.083 0.000 0.985 118 E CA 1.130 57.428 56.400 -0.170 0.000 0.801 118 E CB 0.209 29.817 29.700 -0.154 0.000 0.750 118 E HN 0.189 nan 8.360 nan 0.000 0.452 119 K N 0.372 120.716 120.400 -0.093 0.000 2.025 119 K HA -0.100 4.220 4.320 0.001 0.000 0.207 119 K C 2.366 178.966 176.600 -0.001 0.000 1.049 119 K CA 0.869 57.132 56.287 -0.041 0.000 0.933 119 K CB -0.157 32.305 32.500 -0.064 0.000 0.714 119 K HN 0.239 nan 8.250 nan 0.000 0.438 120 L N 0.878 122.112 121.223 0.018 0.000 2.083 120 L HA -0.177 4.164 4.340 0.001 0.000 0.209 120 L C 2.284 179.235 176.870 0.136 0.000 1.083 120 L CA 1.238 56.150 54.840 0.120 0.000 0.752 120 L CB -0.429 41.800 42.059 0.282 0.000 0.899 120 L HN 0.261 nan 8.230 nan 0.000 0.433 121 T N -1.256 113.396 114.554 0.163 0.000 2.777 121 T HA -0.243 4.108 4.350 0.001 0.000 0.266 121 T C 1.812 176.541 174.700 0.048 0.000 1.040 121 T CA 1.193 63.370 62.100 0.129 0.000 1.141 121 T CB -0.112 68.835 68.868 0.130 0.000 0.868 121 T HN 0.352 nan 8.240 nan 0.000 0.444 122 Q N 0.350 120.170 119.800 0.033 0.000 2.084 122 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 122 Q C 2.651 178.670 176.000 0.032 0.000 0.978 122 Q CA 1.420 57.237 55.803 0.025 0.000 0.844 122 Q CB -0.276 28.475 28.738 0.021 0.000 0.898 122 Q HN 0.563 nan 8.270 nan 0.000 0.426 123 A N 0.562 123.407 122.820 0.041 0.000 1.930 123 A HA -0.097 4.224 4.320 0.001 0.000 0.217 123 A C 2.194 179.794 177.584 0.027 0.000 1.175 123 A CA 1.536 53.602 52.037 0.048 0.000 0.627 123 A CB -0.658 18.382 19.000 0.066 0.000 0.815 123 A HN 0.416 nan 8.150 nan 0.000 0.443 124 A N -1.084 121.738 122.820 0.003 0.000 1.897 124 A HA -0.017 4.303 4.320 0.001 0.000 0.215 124 A C 2.120 179.686 177.584 -0.031 0.000 1.181 124 A CA 1.730 53.742 52.037 -0.041 0.000 0.620 124 A CB -0.421 18.527 19.000 -0.086 0.000 0.821 124 A HN 0.390 nan 8.150 nan 0.000 0.443 125 M N -0.366 119.225 119.600 -0.015 0.000 2.229 125 M HA -0.073 4.408 4.480 0.001 0.000 0.264 125 M C 2.107 178.424 176.300 0.028 0.000 1.063 125 M CA 1.393 56.689 55.300 -0.007 0.000 1.114 125 M CB -1.618 30.981 32.600 -0.002 0.000 1.387 125 M HN 0.472 nan 8.290 nan 0.000 0.420 126 G N -0.639 108.185 108.800 0.039 0.000 2.813 126 G HA2 -0.066 3.895 3.960 0.001 0.000 0.209 126 G HA3 -0.066 3.895 3.960 0.001 0.000 0.209 126 G C 0.821 175.773 174.900 0.087 0.000 1.150 126 G CA -0.159 44.980 45.100 0.064 0.000 0.785 126 G HN 0.272 nan 8.290 nan 0.000 0.535 127 R N 0.724 121.262 120.500 0.063 0.000 2.351 127 R HA 0.248 4.589 4.340 0.001 0.000 0.321 127 R C -1.108 175.235 176.300 0.072 0.000 1.182 127 R CA -1.827 54.312 56.100 0.065 0.000 1.011 127 R CB -1.162 29.153 30.300 0.024 0.000 1.048 127 R HN -0.001 nan 8.270 nan 0.000 0.490 128 F N 4.669 124.599 119.950 -0.034 0.000 2.456 128 F HA 0.443 4.970 4.527 0.001 0.000 0.358 128 F C 1.258 177.007 175.800 -0.085 0.000 1.095 128 F CA 1.657 59.629 58.000 -0.047 0.000 1.216 128 F CB 0.577 39.557 39.000 -0.033 0.000 1.125 128 F HN 0.868 nan 8.300 nan 0.000 0.549 129 G N 3.313 111.731 108.800 -0.637 0.000 2.499 129 G HA2 -0.171 3.789 3.960 0.001 0.000 0.232 129 G HA3 -0.171 3.789 3.960 0.001 0.000 0.232 129 G C -0.785 173.843 174.900 -0.453 0.000 1.251 129 G CA -0.426 44.375 45.100 -0.498 0.000 0.917 129 G HN 0.834 nan 8.290 nan 0.000 0.580 130 S N 0.449 115.803 115.700 -0.577 0.000 2.585 130 S HA 0.811 5.281 4.470 0.001 0.000 0.277 130 S C 0.700 174.977 174.600 -0.537 0.000 1.241 130 S CA 0.805 58.436 58.200 -0.948 0.000 1.041 130 S CB 1.198 63.265 63.200 -1.888 0.000 0.987 130 S HN 2.222 nan 8.310 nan 0.000 0.512 131 G N 0.635 109.228 108.800 -0.345 0.000 2.325 131 G HA2 0.454 4.415 3.960 0.001 0.000 0.295 131 G HA3 0.454 4.415 3.960 0.001 0.000 0.295 131 G C -2.648 172.302 174.900 0.082 0.000 1.274 131 G CA -0.881 44.287 45.100 0.113 0.000 0.857 131 G HN 0.546 nan 8.290 nan 0.000 0.499 132 W N -0.072 121.212 121.300 -0.027 0.000 3.022 132 W HA 0.743 5.403 4.660 0.001 0.000 0.335 132 W C 0.125 176.395 176.519 -0.415 0.000 1.133 132 W CA -0.201 56.940 57.345 -0.340 0.000 1.219 132 W CB 2.483 31.609 29.460 -0.557 0.000 1.409 132 W HN 0.891 nan 8.180 nan 0.000 0.507 133 A N 2.147 124.774 122.820 -0.323 0.000 2.312 133 A HA 0.896 5.217 4.320 0.001 0.000 0.326 133 A C -1.814 175.566 177.584 -0.340 0.000 1.172 133 A CA -0.416 51.509 52.037 -0.186 0.000 0.821 133 A CB 0.558 19.491 19.000 -0.111 0.000 1.166 133 A HN 0.657 nan 8.150 nan 0.000 0.493 134 W N 0.795 122.134 121.300 0.065 0.000 3.032 134 W HA 0.559 5.219 4.660 0.001 0.000 0.335 134 W C -0.874 175.673 176.519 0.047 0.000 1.154 134 W CA -0.590 56.785 57.345 0.049 0.000 1.204 134 W CB 1.887 31.340 29.460 -0.012 0.000 1.416 134 W HN 0.552 nan 8.180 nan 0.000 0.521 135 L N 4.443 125.875 121.223 0.349 0.000 2.287 135 L HA 0.820 5.160 4.340 0.001 0.000 0.287 135 L C -0.497 176.542 176.870 0.282 0.000 1.022 135 L CA -0.850 54.157 54.840 0.278 0.000 0.814 135 L CB 0.642 42.868 42.059 0.278 0.000 1.217 135 L HN 0.335 nan 8.230 nan 0.000 0.420 136 V N 1.941 121.982 119.914 0.212 0.000 3.074 136 V HA 0.698 4.819 4.120 0.001 0.000 0.314 136 V C -0.808 175.451 176.094 0.274 0.000 1.117 136 V CA -0.998 61.388 62.300 0.143 0.000 1.014 136 V CB 1.827 33.553 31.823 -0.162 0.000 1.057 136 V HN 0.844 nan 8.190 nan 0.000 0.438 137 K N 1.193 121.764 120.400 0.284 0.000 2.270 137 K HA 0.560 4.880 4.320 0.001 0.000 0.255 137 K C -1.235 175.560 176.600 0.324 0.000 0.936 137 K CA -0.473 56.010 56.287 0.326 0.000 0.809 137 K CB 1.734 34.387 32.500 0.255 0.000 1.131 137 K HN 1.091 nan 8.250 nan 0.000 0.427 138 D N 2.840 123.441 120.400 0.335 0.000 2.440 138 D HA 0.302 4.942 4.640 0.001 0.000 0.258 138 D C -2.018 174.175 176.300 -0.179 0.000 1.092 138 D CA -1.999 52.067 54.000 0.110 0.000 1.016 138 D CB 0.747 41.679 40.800 0.219 0.000 1.141 138 D HN 0.188 nan 8.370 nan 0.000 0.552 139 P HA 0.044 nan 4.420 nan 0.000 0.230 139 P C 0.017 177.033 177.300 -0.474 0.000 1.158 139 P CA 0.726 63.485 63.100 -0.569 0.000 0.769 139 P CB -0.084 31.166 31.700 -0.750 0.000 0.807 140 F N -1.794 118.190 119.950 0.056 0.000 2.641 140 F HA 0.461 4.989 4.527 0.001 0.000 0.302 140 F C 1.721 177.558 175.800 0.063 0.000 1.098 140 F CA -0.150 57.881 58.000 0.051 0.000 1.318 140 F CB -0.843 38.188 39.000 0.053 0.000 1.035 140 F HN -0.049 nan 8.300 nan 0.000 0.551 141 G N 0.124 109.010 108.800 0.144 0.000 2.143 141 G HA2 -0.258 3.703 3.960 0.001 0.000 0.249 141 G HA3 -0.258 3.703 3.960 0.001 0.000 0.249 141 G C 0.320 175.320 174.900 0.167 0.000 0.981 141 G CA -0.230 44.958 45.100 0.146 0.000 0.665 141 G HN 0.134 nan 8.290 nan 0.000 0.528 142 K N 0.093 120.604 120.400 0.185 0.000 2.130 142 K HA 0.666 4.987 4.320 0.001 0.000 0.268 142 K C 0.625 177.281 176.600 0.094 0.000 0.983 142 K CA -0.626 55.704 56.287 0.071 0.000 0.893 142 K CB 1.542 34.035 32.500 -0.011 0.000 1.066 142 K HN 0.261 nan 8.250 nan 0.000 0.450 143 L N 3.255 124.479 121.223 0.002 0.000 2.325 143 L HA 0.381 4.721 4.340 0.001 0.000 0.279 143 L C 0.287 177.184 176.870 0.046 0.000 1.054 143 L CA -0.506 54.446 54.840 0.187 0.000 0.804 143 L CB 0.806 43.067 42.059 0.336 0.000 1.200 143 L HN 0.460 nan 8.230 nan 0.000 0.436 144 H N 1.617 120.864 119.070 0.295 0.000 2.851 144 H HA 0.443 5.000 4.556 0.001 0.000 0.372 144 H C -1.188 174.259 175.328 0.199 0.000 1.158 144 H CA -0.721 55.464 56.048 0.229 0.000 1.159 144 H CB 2.793 32.564 29.762 0.016 0.000 1.757 144 H HN 0.200 nan 8.280 nan 0.000 0.546 145 V N 4.196 124.301 119.914 0.318 0.000 2.384 145 V HA 0.327 4.448 4.120 0.001 0.000 0.287 145 V C -0.336 175.845 176.094 0.145 0.000 1.020 145 V CA -0.568 61.842 62.300 0.184 0.000 0.850 145 V CB 1.099 32.984 31.823 0.103 0.000 0.987 145 V HN 0.472 nan 8.190 nan 0.000 0.436 146 L N 3.145 124.444 121.223 0.126 0.000 2.600 146 L HA 1.018 5.359 4.340 0.001 0.000 0.257 146 L C -0.298 176.697 176.870 0.208 0.000 1.048 146 L CA -0.602 54.303 54.840 0.110 0.000 0.869 146 L CB 2.075 44.129 42.059 -0.009 0.000 1.482 146 L HN 0.549 nan 8.230 nan 0.000 0.408 147 S N -1.238 114.577 115.700 0.192 0.000 2.600 147 S HA 0.988 5.458 4.470 0.001 0.000 0.300 147 S C -0.418 174.344 174.600 0.270 0.000 1.087 147 S CA 0.082 58.433 58.200 0.251 0.000 0.965 147 S CB 1.794 65.079 63.200 0.141 0.000 1.089 147 S HN 1.210 nan 8.310 nan 0.000 0.496 148 T N -0.924 113.845 114.554 0.357 0.000 2.906 148 T HA 0.761 5.112 4.350 0.001 0.000 0.295 148 T C -3.288 171.570 174.700 0.263 0.000 1.061 148 T CA -2.054 60.224 62.100 0.297 0.000 1.000 148 T CB 1.662 70.745 68.868 0.359 0.000 1.103 148 T HN 0.542 nan 8.240 nan 0.000 0.486 149 P HA 0.305 nan 4.420 nan 0.000 0.284 149 P C 0.054 177.480 177.300 0.210 0.000 1.258 149 P CA -0.037 63.147 63.100 0.140 0.000 0.824 149 P CB 0.607 32.359 31.700 0.085 0.000 1.038 150 N N 0.328 119.130 118.700 0.170 0.000 1.188 150 N HA -0.247 4.493 4.740 0.001 0.000 0.128 150 N C 0.477 176.436 175.510 0.749 0.000 0.759 150 N CA 1.112 54.391 53.050 0.383 0.000 0.905 150 N CB -1.280 37.359 38.487 0.254 0.000 1.156 150 N HN 0.540 nan 8.380 nan 0.000 0.553 151 Q N 1.284 121.371 119.800 0.478 0.000 2.189 151 Q HA 0.231 4.572 4.340 0.001 0.000 0.221 151 Q C -1.189 174.838 176.000 0.044 0.000 0.848 151 Q CA 0.255 56.183 55.803 0.208 0.000 1.007 151 Q CB -0.104 28.591 28.738 -0.072 0.000 1.116 151 Q HN 0.359 nan 8.270 nan 0.000 0.481 152 D N 1.624 122.096 120.400 0.120 0.000 2.424 152 D HA 0.026 4.666 4.640 0.001 0.000 0.244 152 D C 0.039 176.312 176.300 -0.045 0.000 1.134 152 D CA 0.420 54.435 54.000 0.026 0.000 0.881 152 D CB 0.670 41.505 40.800 0.059 0.000 1.191 152 D HN -0.028 nan 8.370 nan 0.000 0.445 153 N N 2.332 120.920 118.700 -0.187 0.000 2.362 153 N HA 0.204 4.945 4.740 0.001 0.000 0.298 153 N C -2.131 173.109 175.510 -0.449 0.000 1.048 153 N CA -2.021 50.785 53.050 -0.407 0.000 0.858 153 N CB 2.137 40.378 38.487 -0.411 0.000 1.218 153 N HN -0.115 nan 8.380 nan 0.000 0.488 154 P HA -0.144 nan 4.420 nan 0.000 0.220 154 P C 1.475 178.657 177.300 -0.197 0.000 1.144 154 P CA 0.887 63.726 63.100 -0.435 0.000 0.800 154 P CB 0.172 31.452 31.700 -0.699 0.000 0.772 155 V N -4.290 115.453 119.914 -0.285 0.000 2.568 155 V HA -0.274 3.847 4.120 0.001 0.000 0.253 155 V C 1.985 177.971 176.094 -0.180 0.000 1.072 155 V CA 1.751 63.928 62.300 -0.205 0.000 1.084 155 V CB -1.604 30.091 31.823 -0.213 0.000 0.676 155 V HN 0.065 nan 8.190 nan 0.000 0.469 156 M N 0.253 119.751 119.600 -0.170 0.000 2.267 156 M HA -0.109 4.372 4.480 0.001 0.000 0.263 156 M C 1.895 178.107 176.300 -0.146 0.000 1.063 156 M CA 1.959 57.170 55.300 -0.148 0.000 1.090 156 M CB -0.380 32.151 32.600 -0.116 0.000 1.392 156 M HN 0.464 nan 8.290 nan 0.000 0.422 157 E N -0.782 119.341 120.200 -0.128 0.000 2.476 157 E HA 0.195 4.545 4.350 0.001 0.000 0.196 157 E C 0.947 177.315 176.600 -0.387 0.000 1.029 157 E CA 0.286 56.578 56.400 -0.179 0.000 0.896 157 E CB 0.598 30.272 29.700 -0.044 0.000 1.012 157 E HN 0.616 nan 8.360 nan 0.000 0.475 158 G N 1.255 109.862 108.800 -0.323 0.000 2.157 158 G HA2 -0.263 3.697 3.960 0.001 0.000 0.239 158 G HA3 -0.263 3.697 3.960 0.001 0.000 0.239 158 G C -0.053 174.600 174.900 -0.412 0.000 0.982 158 G CA -0.232 44.640 45.100 -0.380 0.000 0.650 158 G HN 0.163 nan 8.290 nan 0.000 0.527 159 F N 0.909 120.735 119.950 -0.207 0.000 2.380 159 F HA 0.659 5.187 4.527 0.001 0.000 0.321 159 F C 0.984 176.662 175.800 -0.203 0.000 1.103 159 F CA -0.209 57.673 58.000 -0.196 0.000 1.067 159 F CB 1.490 40.364 39.000 -0.211 0.000 1.265 159 F HN -0.084 nan 8.300 nan 0.000 0.517 160 T N 3.764 118.367 114.554 0.082 0.000 2.772 160 T HA 0.334 4.684 4.350 0.001 0.000 0.288 160 T C -2.677 172.005 174.700 -0.029 0.000 0.994 160 T CA -1.512 60.570 62.100 -0.029 0.000 0.951 160 T CB 1.188 70.045 68.868 -0.019 0.000 0.933 160 T HN 0.160 nan 8.240 nan 0.000 0.447 161 P HA 0.351 nan 4.420 nan 0.000 0.276 161 P C 0.075 177.408 177.300 0.054 0.000 1.230 161 P CA -0.236 62.812 63.100 -0.086 0.000 0.776 161 P CB 1.158 32.688 31.700 -0.283 0.000 0.888 162 I N 1.443 122.148 120.570 0.225 0.000 3.366 162 I HA 0.100 4.271 4.170 0.001 0.000 0.267 162 I C 0.392 176.724 176.117 0.359 0.000 1.149 162 I CA 0.463 61.963 61.300 0.333 0.000 1.436 162 I CB 0.340 38.570 38.000 0.382 0.000 1.379 162 I HN 0.024 nan 8.210 nan 0.000 0.460 163 V N 1.029 121.127 119.914 0.305 0.000 2.588 163 V HA 0.733 4.853 4.120 0.001 0.000 0.304 163 V C -0.245 175.996 176.094 0.246 0.000 1.042 163 V CA -0.619 61.801 62.300 0.200 0.000 0.877 163 V CB 1.544 33.412 31.823 0.076 0.000 0.996 163 V HN 0.284 nan 8.190 nan 0.000 0.425 164 G N 4.030 112.892 108.800 0.102 0.000 2.590 164 G HA2 0.775 4.735 3.960 0.001 0.000 0.310 164 G HA3 0.775 4.735 3.960 0.001 0.000 0.310 164 G C -1.284 173.520 174.900 -0.159 0.000 1.347 164 G CA -0.491 44.404 45.100 -0.342 0.000 0.963 164 G HN 0.592 nan 8.290 nan 0.000 0.494 165 I N 1.870 122.236 120.570 -0.341 0.000 2.382 165 I HA 0.188 4.359 4.170 0.001 0.000 0.286 165 I C -0.836 174.786 176.117 -0.825 0.000 1.002 165 I CA -0.792 60.278 61.300 -0.383 0.000 1.135 165 I CB 2.106 39.908 38.000 -0.330 0.000 1.288 165 I HN 0.318 nan 8.210 nan 0.000 0.448 166 D N 6.125 125.606 120.400 -1.532 0.000 2.358 166 D HA 0.119 4.759 4.640 0.001 0.000 0.258 166 D C 0.600 176.422 176.300 -0.796 0.000 1.223 166 D CA 0.022 52.755 54.000 -2.112 0.000 0.886 166 D CB 1.399 40.895 40.800 -2.173 0.000 1.120 166 D HN 0.348 nan 8.370 nan 0.000 0.482 167 V N 1.657 121.207 119.914 -0.606 0.000 3.214 167 V HA 0.381 4.502 4.120 0.001 0.000 0.330 167 V C 0.210 176.238 176.094 -0.109 0.000 1.403 167 V CA -0.978 61.225 62.300 -0.160 0.000 1.143 167 V CB -1.041 30.722 31.823 -0.099 0.000 1.098 167 V HN 0.253 nan 8.190 nan 0.000 0.463 168 W N 1.556 122.499 121.300 -0.595 0.000 2.170 168 W HA 0.331 4.992 4.660 0.001 0.000 0.342 168 W C 1.620 177.673 176.519 -0.776 0.000 1.294 168 W CA 0.149 57.100 57.345 -0.657 0.000 1.246 168 W CB 0.407 29.249 29.460 -1.030 0.000 1.156 168 W HN 0.252 nan 8.180 nan 0.000 0.572 169 E N 0.290 120.170 120.200 -0.534 0.000 2.160 169 E HA -0.279 4.071 4.350 0.001 0.000 0.195 169 E C 1.962 178.148 176.600 -0.690 0.000 0.991 169 E CA 1.616 57.523 56.400 -0.821 0.000 0.810 169 E CB -0.270 29.092 29.700 -0.564 0.000 0.742 169 E HN 0.626 nan 8.360 nan 0.000 0.466 170 H N -0.748 118.108 119.070 -0.356 0.000 2.518 170 H HA 0.101 4.658 4.556 0.001 0.000 0.289 170 H C 1.803 176.849 175.328 -0.470 0.000 1.051 170 H CA 0.772 56.608 56.048 -0.353 0.000 1.280 170 H CB -0.011 29.488 29.762 -0.439 0.000 1.380 170 H HN 0.122 nan 8.280 nan 0.000 0.566 171 A N 1.108 123.642 122.820 -0.477 0.000 2.066 171 A HA -0.080 4.241 4.320 0.001 0.000 0.218 171 A C 1.473 178.892 177.584 -0.275 0.000 1.157 171 A CA 1.005 52.833 52.037 -0.350 0.000 0.670 171 A CB -0.552 18.279 19.000 -0.282 0.000 0.804 171 A HN 0.754 nan 8.150 nan 0.000 0.453 172 Y N -7.245 112.828 120.300 -0.379 0.000 2.590 172 Y HA 0.396 4.946 4.550 0.001 0.000 0.263 172 Y C 1.396 177.293 175.900 -0.005 0.000 1.069 172 Y CA -0.762 57.169 58.100 -0.283 0.000 1.242 172 Y CB -0.326 37.663 38.460 -0.785 0.000 1.357 172 Y HN 0.014 nan 8.280 nan 0.000 0.556 173 Y N 1.673 121.781 120.300 -0.321 0.000 2.224 173 Y HA -0.131 4.419 4.550 0.001 0.000 0.289 173 Y C 2.050 177.931 175.900 -0.032 0.000 1.146 173 Y CA 1.944 59.945 58.100 -0.164 0.000 1.182 173 Y CB -0.142 38.175 38.460 -0.240 0.000 0.983 173 Y HN 0.219 nan 8.280 nan 0.000 0.524 174 L N -0.186 121.062 121.223 0.042 0.000 2.042 174 L HA -0.266 4.075 4.340 0.001 0.000 0.210 174 L C 2.471 179.290 176.870 -0.086 0.000 1.076 174 L CA 2.086 56.927 54.840 0.001 0.000 0.749 174 L CB -0.455 41.622 42.059 0.031 0.000 0.893 174 L HN 0.138 nan 8.230 nan 0.000 0.432 175 K N -1.038 119.293 120.400 -0.116 0.000 2.202 175 K HA -0.068 4.253 4.320 0.001 0.000 0.201 175 K C 1.697 178.013 176.600 -0.473 0.000 1.051 175 K CA 0.692 56.789 56.287 -0.316 0.000 0.977 175 K CB 0.192 32.431 32.500 -0.435 0.000 0.792 175 K HN 0.137 nan 8.250 nan 0.000 0.469 176 Y N 0.993 121.282 120.300 -0.019 0.000 2.442 176 Y HA 0.161 4.711 4.550 0.001 0.000 0.250 176 Y C 0.684 176.499 175.900 -0.142 0.000 1.113 176 Y CA -0.351 57.738 58.100 -0.018 0.000 1.273 176 Y CB 0.493 39.003 38.460 0.083 0.000 1.138 176 Y HN 0.078 nan 8.280 nan 0.000 0.522 177 Q N 0.282 119.887 119.800 -0.324 0.000 1.802 177 Q HA -0.366 3.975 4.340 0.001 0.000 0.387 177 Q C 1.323 177.066 176.000 -0.430 0.000 0.822 177 Q CA 1.927 57.149 55.803 -0.968 0.000 0.840 177 Q CB -1.320 27.064 28.738 -0.591 0.000 3.553 177 Q HN 0.538 nan 8.270 nan 0.000 0.735 178 N N 1.073 119.706 118.700 -0.112 0.000 2.550 178 N HA -0.107 4.634 4.740 0.001 0.000 0.186 178 N C -0.204 175.385 175.510 0.132 0.000 1.110 178 N CA 0.898 54.049 53.050 0.168 0.000 0.912 178 N CB -0.077 38.488 38.487 0.129 0.000 0.968 178 N HN 0.342 nan 8.380 nan 0.000 0.448 179 R N 1.490 122.042 120.500 0.087 0.000 4.164 179 R HA 0.170 4.510 4.340 0.001 0.000 0.195 179 R C 1.274 177.499 176.300 -0.125 0.000 1.712 179 R CA -0.245 55.872 56.100 0.028 0.000 1.457 179 R CB 0.164 30.514 30.300 0.083 0.000 1.387 179 R HN 0.237 nan 8.270 nan 0.000 0.785 180 R N 1.505 121.843 120.500 -0.271 0.000 2.105 180 R HA -0.196 4.145 4.340 0.001 0.000 0.239 180 R C 1.793 177.893 176.300 -0.333 0.000 1.135 180 R CA 1.757 57.492 56.100 -0.608 0.000 0.967 180 R CB -0.058 29.934 30.300 -0.514 0.000 0.861 180 R HN 0.514 nan 8.270 nan 0.000 0.442 181 A N 1.025 123.734 122.820 -0.185 0.000 1.940 181 A HA -0.190 4.130 4.320 0.001 0.000 0.219 181 A C 1.579 179.076 177.584 -0.145 0.000 1.176 181 A CA 1.923 53.885 52.037 -0.126 0.000 0.631 181 A CB -0.428 18.537 19.000 -0.059 0.000 0.814 181 A HN 0.361 nan 8.150 nan 0.000 0.446 182 D N -1.925 118.385 120.400 -0.149 0.000 2.149 182 D HA -0.112 4.528 4.640 0.001 0.000 0.201 182 D C 1.659 177.685 176.300 -0.456 0.000 0.972 182 D CA 1.400 55.310 54.000 -0.150 0.000 0.835 182 D CB -0.435 40.390 40.800 0.042 0.000 0.966 182 D HN 0.615 nan 8.370 nan 0.000 0.476 183 Y N 1.403 121.163 120.300 -0.899 0.000 2.181 183 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 183 Y C 1.976 177.548 175.900 -0.546 0.000 1.146 183 Y CA 1.320 58.786 58.100 -1.057 0.000 1.164 183 Y CB -0.455 37.474 38.460 -0.885 0.000 0.982 183 Y HN -0.081 nan 8.280 nan 0.000 0.515 184 L N 0.092 120.981 121.223 -0.556 0.000 2.093 184 L HA -0.221 4.119 4.340 0.001 0.000 0.208 184 L C 2.707 179.320 176.870 -0.429 0.000 1.085 184 L CA 1.510 55.992 54.840 -0.596 0.000 0.755 184 L CB -0.650 41.224 42.059 -0.308 0.000 0.904 184 L HN 0.310 nan 8.230 nan 0.000 0.435 185 Q N -0.090 119.602 119.800 -0.179 0.000 2.084 185 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 185 Q C 2.316 178.308 176.000 -0.013 0.000 0.978 185 Q CA 1.823 57.650 55.803 0.040 0.000 0.844 185 Q CB -0.034 28.718 28.738 0.024 0.000 0.898 185 Q HN 0.570 nan 8.270 nan 0.000 0.426 186 A N 0.437 123.169 122.820 -0.147 0.000 1.930 186 A HA -0.152 4.169 4.320 0.001 0.000 0.217 186 A C 1.940 179.381 177.584 -0.238 0.000 1.175 186 A CA 0.857 52.846 52.037 -0.080 0.000 0.627 186 A CB -0.527 18.505 19.000 0.053 0.000 0.815 186 A HN 0.406 nan 8.150 nan 0.000 0.443 187 I N -1.482 118.796 120.570 -0.486 0.000 2.335 187 I HA -0.282 3.888 4.170 0.001 0.000 0.251 187 I C 2.036 177.895 176.117 -0.431 0.000 1.129 187 I CA 1.366 62.329 61.300 -0.562 0.000 1.402 187 I CB -0.150 37.343 38.000 -0.844 0.000 1.069 187 I HN 0.602 nan 8.210 nan 0.000 0.424 188 W N 0.181 121.416 121.300 -0.108 0.000 2.392 188 W HA -0.150 4.510 4.660 0.001 0.000 0.279 188 W C 2.191 178.709 176.519 -0.001 0.000 1.225 188 W CA 0.236 57.593 57.345 0.019 0.000 1.233 188 W CB -0.575 28.897 29.460 0.020 0.000 1.122 188 W HN 0.101 nan 8.180 nan 0.000 0.561 189 N N 0.152 118.852 118.700 0.000 0.000 2.457 189 N HA -0.084 4.656 4.740 0.001 0.000 0.180 189 N C 1.591 176.999 175.510 -0.170 0.000 1.050 189 N CA 1.634 54.590 53.050 -0.157 0.000 0.906 189 N CB -0.081 38.041 38.487 -0.608 0.000 0.968 189 N HN 0.266 nan 8.380 nan 0.000 0.445 190 V N -2.625 117.195 119.914 -0.156 0.000 3.605 190 V HA 0.327 4.448 4.120 0.001 0.000 0.284 190 V C 0.743 176.764 176.094 -0.121 0.000 1.386 190 V CA -0.158 62.067 62.300 -0.125 0.000 1.053 190 V CB -0.154 31.602 31.823 -0.112 0.000 0.857 190 V HN -0.076 nan 8.190 nan 0.000 0.436 191 L N 2.915 124.081 121.223 -0.096 0.000 2.455 191 L HA 0.294 4.634 4.340 0.001 0.000 0.272 191 L C 0.410 177.150 176.870 -0.217 0.000 1.174 191 L CA 0.239 54.953 54.840 -0.210 0.000 0.869 191 L CB 0.372 42.270 42.059 -0.268 0.000 1.130 191 L HN 0.283 nan 8.230 nan 0.000 0.474 192 N N 2.897 121.421 118.700 -0.292 0.000 2.500 192 N HA 0.041 4.781 4.740 0.001 0.000 0.236 192 N C 0.237 175.569 175.510 -0.296 0.000 1.022 192 N CA -0.239 52.690 53.050 -0.201 0.000 0.935 192 N CB 0.575 38.967 38.487 -0.159 0.000 1.147 192 N HN 0.455 nan 8.380 nan 0.000 0.512 193 W N 1.736 123.000 121.300 -0.060 0.000 2.699 193 W HA 0.055 4.715 4.660 0.001 0.000 0.249 193 W C 1.473 177.944 176.519 -0.079 0.000 1.280 193 W CA -0.121 57.179 57.345 -0.075 0.000 1.345 193 W CB 0.409 29.792 29.460 -0.128 0.000 1.128 193 W HN 0.472 nan 8.180 nan 0.000 0.642 194 D N -0.261 120.179 120.400 0.068 0.000 2.149 194 D HA -0.116 4.524 4.640 0.001 0.000 0.201 194 D C 2.240 178.497 176.300 -0.073 0.000 0.972 194 D CA 1.202 55.212 54.000 0.016 0.000 0.835 194 D CB -0.332 40.469 40.800 0.001 0.000 0.966 194 D HN 0.050 nan 8.370 nan 0.000 0.476 195 V N 1.755 121.564 119.914 -0.174 0.000 2.358 195 V HA -0.192 3.928 4.120 0.001 0.000 0.246 195 V C 2.618 178.406 176.094 -0.510 0.000 1.047 195 V CA 1.652 63.719 62.300 -0.388 0.000 1.035 195 V CB -0.663 30.908 31.823 -0.419 0.000 0.658 195 V HN 0.141 nan 8.190 nan 0.000 0.452 196 A N 0.247 122.894 122.820 -0.289 0.000 1.908 196 A HA -0.289 4.031 4.320 0.001 0.000 0.218 196 A C 2.183 179.834 177.584 0.111 0.000 1.181 196 A CA 2.205 54.196 52.037 -0.077 0.000 0.627 196 A CB -0.529 18.404 19.000 -0.111 0.000 0.818 196 A HN 0.602 nan 8.150 nan 0.000 0.445 197 E N 0.239 120.503 120.200 0.107 0.000 2.077 197 E HA -0.223 4.128 4.350 0.001 0.000 0.193 197 E C 1.898 178.614 176.600 0.193 0.000 0.989 197 E CA 1.849 58.361 56.400 0.187 0.000 0.800 197 E CB -0.329 29.448 29.700 0.129 0.000 0.746 197 E HN 0.700 nan 8.360 nan 0.000 0.452 198 E N -1.216 119.012 120.200 0.048 0.000 2.051 198 E HA -0.179 4.171 4.350 0.001 0.000 0.192 198 E C 1.707 178.420 176.600 0.188 0.000 0.991 198 E CA 1.299 57.727 56.400 0.045 0.000 0.799 198 E CB -0.191 29.443 29.700 -0.109 0.000 0.748 198 E HN 0.306 nan 8.360 nan 0.000 0.449 199 F N -0.073 119.954 119.950 0.128 0.000 2.134 199 F HA -0.146 4.381 4.527 0.001 0.000 0.299 199 F C 2.167 178.054 175.800 0.145 0.000 1.097 199 F CA 0.764 58.834 58.000 0.117 0.000 1.264 199 F CB -1.130 37.941 39.000 0.118 0.000 1.001 199 F HN 0.130 nan 8.300 nan 0.000 0.479 200 F N 1.021 121.128 119.950 0.262 0.000 2.186 200 F HA -0.136 4.391 4.527 0.001 0.000 0.299 200 F C 2.124 178.006 175.800 0.138 0.000 1.090 200 F CA 1.618 59.731 58.000 0.189 0.000 1.307 200 F CB -0.433 38.676 39.000 0.182 0.000 1.019 200 F HN -0.149 nan 8.300 nan 0.000 0.489 201 K N 0.042 120.480 120.400 0.064 0.000 2.228 201 K HA -0.097 4.223 4.320 0.001 0.000 0.202 201 K C 1.964 178.529 176.600 -0.058 0.000 1.051 201 K CA 0.731 56.994 56.287 -0.039 0.000 0.960 201 K CB -0.080 32.480 32.500 0.100 0.000 0.743 201 K HN 0.103 nan 8.250 nan 0.000 0.458 202 K N 1.178 121.583 120.400 0.008 0.000 2.404 202 K HA 0.125 4.446 4.320 0.001 0.000 0.194 202 K C 0.389 176.968 176.600 -0.035 0.000 1.023 202 K CA 0.105 56.400 56.287 0.012 0.000 1.094 202 K CB 0.219 32.767 32.500 0.080 0.000 0.841 202 K HN 0.022 nan 8.250 nan 0.000 0.523 203 A N 0.000 122.763 122.820 -0.094 0.000 2.254 203 A HA 0.000 4.320 4.320 0.001 0.000 0.244 203 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 203 A CB 0.000 18.880 19.000 -0.200 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486