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 1mng_1_A 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 0.000 176.671 177.300 -1.048 0.000 1.155 1 P CA 0.000 62.886 63.100 -0.357 0.000 0.800 1 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 2 Y N 1.653 121.395 120.300 -0.930 0.000 2.511 2 Y HA 0.446 4.999 4.550 0.004 0.000 0.332 2 Y C -2.026 173.558 175.900 -0.527 0.000 1.177 2 Y CA -0.705 56.885 58.100 -0.850 0.000 1.422 2 Y CB 0.231 38.388 38.460 -0.505 0.000 1.271 2 Y HN 0.101 nan 8.280 nan 0.000 0.550 3 P HA 0.177 nan 4.420 nan 0.000 0.285 3 P C -1.330 175.528 177.300 -0.738 0.000 1.259 3 P CA -0.129 62.220 63.100 -1.251 0.000 0.794 3 P CB 0.372 31.508 31.700 -0.939 0.000 0.940 4 F N 2.139 121.904 119.950 -0.308 0.000 2.418 4 F HA 0.337 4.867 4.527 0.004 0.000 0.341 4 F C 1.200 176.874 175.800 -0.211 0.000 1.120 4 F CA 0.345 58.226 58.000 -0.198 0.000 1.232 4 F CB 0.593 39.453 39.000 -0.234 0.000 1.175 4 F HN 0.004 nan 8.300 nan 0.000 0.569 5 K N 2.105 122.530 120.400 0.041 0.000 2.259 5 K HA 0.417 4.739 4.320 0.005 0.000 0.249 5 K C -1.275 175.337 176.600 0.020 0.000 0.942 5 K CA -1.162 55.121 56.287 -0.007 0.000 0.816 5 K CB 1.914 34.414 32.500 -0.001 0.000 1.155 5 K HN 0.477 nan 8.250 nan 0.000 0.428 6 L N 5.709 126.892 121.223 -0.068 0.000 2.500 6 L HA 0.196 4.539 4.340 0.005 0.000 0.272 6 L C -1.971 174.901 176.870 0.002 0.000 1.149 6 L CA -0.748 54.002 54.840 -0.151 0.000 0.897 6 L CB 0.003 41.905 42.059 -0.262 0.000 1.178 6 L HN 0.437 nan 8.230 nan 0.000 0.473 7 P HA 0.106 nan 4.420 nan 0.000 0.274 7 P C -0.969 176.462 177.300 0.219 0.000 1.231 7 P CA -0.434 62.798 63.100 0.220 0.000 0.790 7 P CB 0.547 32.456 31.700 0.347 0.000 0.951 8 D N 1.160 121.632 120.400 0.120 0.000 2.423 8 D HA -0.044 4.599 4.640 0.005 0.000 0.238 8 D C 1.335 177.577 176.300 -0.097 0.000 1.142 8 D CA -0.215 53.797 54.000 0.020 0.000 0.884 8 D CB 0.889 41.664 40.800 -0.041 0.000 1.199 8 D HN 0.216 nan 8.370 nan 0.000 0.438 9 L N 2.169 123.078 121.223 -0.523 0.000 2.017 9 L HA -0.036 4.306 4.340 0.005 0.000 0.208 9 L C 1.690 178.099 176.870 -0.768 0.000 1.073 9 L CA 2.504 56.755 54.840 -0.982 0.000 0.745 9 L CB -0.619 40.544 42.059 -1.494 0.000 0.894 9 L HN 0.804 nan 8.230 nan 0.000 0.432 10 G N -3.080 105.374 108.800 -0.577 0.000 2.213 10 G HA2 -0.261 3.702 3.960 0.005 0.000 0.226 10 G HA3 -0.261 3.702 3.960 0.005 0.000 0.226 10 G C 0.079 174.886 174.900 -0.154 0.000 0.992 10 G CA 0.129 45.060 45.100 -0.281 0.000 0.632 10 G HN 0.671 nan 8.290 nan 0.000 0.511 11 Y N -2.004 118.186 120.300 -0.183 0.000 2.670 11 Y HA 0.735 5.288 4.550 0.004 0.000 0.334 11 Y C -2.831 172.920 175.900 -0.249 0.000 1.185 11 Y CA -2.854 55.151 58.100 -0.159 0.000 1.053 11 Y CB -0.182 38.221 38.460 -0.096 0.000 1.298 11 Y HN 0.040 nan 8.280 nan 0.000 0.459 12 P HA 0.106 nan 4.420 nan 0.000 0.268 12 P C 0.000 177.265 177.300 -0.058 0.000 1.205 12 P CA 0.023 63.033 63.100 -0.150 0.000 0.771 12 P CB 0.446 32.124 31.700 -0.038 0.000 0.858 13 Y N 1.224 121.517 120.300 -0.011 0.000 2.241 13 Y HA -0.227 4.325 4.550 0.005 0.000 0.286 13 Y C 1.989 177.929 175.900 0.067 0.000 1.166 13 Y CA 1.678 59.781 58.100 0.006 0.000 1.203 13 Y CB -0.955 37.494 38.460 -0.018 0.000 0.977 13 Y HN 0.500 nan 8.280 nan 0.000 0.529 14 E N -0.213 120.104 120.200 0.196 0.000 2.476 14 E HA 0.161 4.514 4.350 0.005 0.000 0.191 14 E C 1.850 178.515 176.600 0.109 0.000 1.064 14 E CA 0.520 57.002 56.400 0.136 0.000 0.866 14 E CB -0.125 29.631 29.700 0.092 0.000 0.952 14 E HN 0.311 nan 8.360 nan 0.000 0.492 15 A N 1.437 124.334 122.820 0.129 0.000 2.070 15 A HA -0.050 4.273 4.320 0.005 0.000 0.220 15 A C 2.002 179.617 177.584 0.050 0.000 1.159 15 A CA 0.714 52.796 52.037 0.075 0.000 0.656 15 A CB -0.369 18.670 19.000 0.065 0.000 0.800 15 A HN 0.366 nan 8.150 nan 0.000 0.453 16 L N -0.105 121.175 121.223 0.094 0.000 2.667 16 L HA 0.142 4.485 4.340 0.005 0.000 0.232 16 L C -0.023 176.921 176.870 0.124 0.000 1.138 16 L CA -0.424 54.484 54.840 0.114 0.000 0.921 16 L CB -0.194 41.943 42.059 0.131 0.000 1.180 16 L HN 0.227 nan 8.230 nan 0.000 0.487 17 E N 2.449 122.688 120.200 0.065 0.000 2.415 17 E HA 0.035 4.388 4.350 0.005 0.000 0.262 17 E C -1.421 175.096 176.600 -0.138 0.000 1.038 17 E CA -0.900 55.496 56.400 -0.007 0.000 0.921 17 E CB 0.813 30.514 29.700 0.002 0.000 0.950 17 E HN 0.054 nan 8.360 nan 0.000 0.438 18 P HA 0.039 nan 4.420 nan 0.000 0.262 18 P C 0.528 177.748 177.300 -0.133 0.000 1.304 18 P CA 0.414 63.395 63.100 -0.198 0.000 0.859 18 P CB 0.322 31.908 31.700 -0.189 0.000 1.310 19 H N 0.615 119.759 119.070 0.123 0.000 2.357 19 H HA 0.153 4.712 4.556 0.005 0.000 0.301 19 H C 1.076 176.569 175.328 0.276 0.000 1.082 19 H CA 0.891 57.050 56.048 0.185 0.000 1.342 19 H CB 0.175 30.009 29.762 0.119 0.000 1.389 19 H HN 0.234 nan 8.280 nan 0.000 0.511 20 I N 2.730 123.495 120.570 0.324 0.000 2.533 20 I HA 0.057 4.230 4.170 0.005 0.000 0.290 20 I C -0.407 175.837 176.117 0.211 0.000 1.056 20 I CA -1.052 60.449 61.300 0.334 0.000 1.057 20 I CB 2.519 40.741 38.000 0.369 0.000 1.240 20 I HN 0.059 nan 8.210 nan 0.000 0.423 21 D N 5.446 125.942 120.400 0.161 0.000 2.362 21 D HA 0.103 4.746 4.640 0.005 0.000 0.242 21 D C 0.917 177.289 176.300 0.120 0.000 1.132 21 D CA -0.364 53.694 54.000 0.096 0.000 0.907 21 D CB 1.767 42.591 40.800 0.040 0.000 1.195 21 D HN 0.601 nan 8.370 nan 0.000 0.429 22 A N 2.158 125.033 122.820 0.093 0.000 1.933 22 A HA -0.226 4.097 4.320 0.005 0.000 0.218 22 A C 2.112 179.719 177.584 0.039 0.000 1.175 22 A CA 1.742 53.841 52.037 0.104 0.000 0.628 22 A CB -0.611 18.448 19.000 0.099 0.000 0.814 22 A HN 0.725 nan 8.150 nan 0.000 0.444 23 K N -0.932 119.478 120.400 0.015 0.000 2.057 23 K HA -0.132 4.191 4.320 0.005 0.000 0.207 23 K C 2.023 178.618 176.600 -0.009 0.000 1.049 23 K CA 1.803 58.074 56.287 -0.027 0.000 0.931 23 K CB -0.293 32.200 32.500 -0.013 0.000 0.714 23 K HN 0.445 nan 8.250 nan 0.000 0.440 24 T N 1.423 116.014 114.554 0.062 0.000 2.708 24 T HA -0.132 4.221 4.350 0.005 0.000 0.266 24 T C 1.800 176.614 174.700 0.191 0.000 1.037 24 T CA 1.326 63.501 62.100 0.124 0.000 1.146 24 T CB -0.049 68.919 68.868 0.167 0.000 0.865 24 T HN 0.164 nan 8.240 nan 0.000 0.435 25 M N 1.067 120.780 119.600 0.189 0.000 2.108 25 M HA -0.086 4.397 4.480 0.005 0.000 0.261 25 M C 2.293 178.576 176.300 -0.028 0.000 1.066 25 M CA 1.511 56.934 55.300 0.205 0.000 1.107 25 M CB -1.140 31.619 32.600 0.265 0.000 1.356 25 M HN 0.390 nan 8.290 nan 0.000 0.406 26 E N 0.632 120.609 120.200 -0.373 0.000 2.017 26 E HA -0.175 4.178 4.350 0.005 0.000 0.193 26 E C 2.034 178.472 176.600 -0.270 0.000 0.997 26 E CA 1.377 57.297 56.400 -0.800 0.000 0.804 26 E CB -0.060 29.076 29.700 -0.940 0.000 0.757 26 E HN 0.471 nan 8.360 nan 0.000 0.448 27 I N 0.092 120.595 120.570 -0.111 0.000 2.226 27 I HA -0.285 3.887 4.170 0.005 0.000 0.245 27 I C 2.590 178.805 176.117 0.164 0.000 1.100 27 I CA 1.524 62.818 61.300 -0.010 0.000 1.374 27 I CB -0.533 37.479 38.000 0.019 0.000 1.057 27 I HN 0.320 nan 8.210 nan 0.000 0.413 28 H N -0.306 118.857 119.070 0.155 0.000 2.319 28 H HA -0.263 4.296 4.556 0.005 0.000 0.299 28 H C 2.488 178.044 175.328 0.379 0.000 1.092 28 H CA 1.930 58.153 56.048 0.292 0.000 1.302 28 H CB 0.077 30.118 29.762 0.466 0.000 1.373 28 H HN 0.375 nan 8.280 nan 0.000 0.497 29 H N -0.114 119.046 119.070 0.151 0.000 2.268 29 H HA -0.090 4.468 4.556 0.004 0.000 0.304 29 H C 2.135 177.473 175.328 0.017 0.000 1.064 29 H CA 1.272 57.285 56.048 -0.059 0.000 1.316 29 H CB 0.376 29.826 29.762 -0.519 0.000 1.386 29 H HN 0.404 nan 8.280 nan 0.000 0.496 30 Q N 0.427 120.183 119.800 -0.073 0.000 2.079 30 Q HA -0.077 4.266 4.340 0.005 0.000 0.200 30 Q C 2.232 178.138 176.000 -0.157 0.000 0.974 30 Q CA 1.018 56.732 55.803 -0.149 0.000 0.840 30 Q CB 0.095 28.789 28.738 -0.074 0.000 0.898 30 Q HN 0.417 nan 8.270 nan 0.000 0.430 31 K N -0.609 119.708 120.400 -0.140 0.000 2.121 31 K HA 0.046 4.369 4.320 0.005 0.000 0.203 31 K C 2.026 178.429 176.600 -0.328 0.000 1.041 31 K CA 0.744 56.889 56.287 -0.238 0.000 0.969 31 K CB -0.421 31.901 32.500 -0.297 0.000 0.799 31 K HN 0.323 nan 8.250 nan 0.000 0.456 32 H N 0.012 118.947 119.070 -0.226 0.000 2.307 32 H HA -0.050 4.508 4.556 0.004 0.000 0.303 32 H C 2.204 177.198 175.328 -0.556 0.000 1.073 32 H CA 1.519 57.305 56.048 -0.438 0.000 1.338 32 H CB -0.180 29.334 29.762 -0.415 0.000 1.389 32 H HN 0.423 nan 8.280 nan 0.000 0.503 33 H N 0.111 119.081 119.070 -0.166 0.000 2.389 33 H HA -0.079 4.480 4.556 0.004 0.000 0.299 33 H C 2.379 177.662 175.328 -0.075 0.000 1.081 33 H CA 0.615 56.654 56.048 -0.015 0.000 1.345 33 H CB 0.063 29.981 29.762 0.260 0.000 1.393 33 H HN 0.370 nan 8.280 nan 0.000 0.520 34 G N 0.336 109.070 108.800 -0.110 0.000 2.469 34 G HA2 -0.342 3.621 3.960 0.005 0.000 0.219 34 G HA3 -0.342 3.621 3.960 0.005 0.000 0.219 34 G C 1.839 176.655 174.900 -0.139 0.000 1.150 34 G CA 0.844 45.840 45.100 -0.174 0.000 0.763 34 G HN 0.547 nan 8.290 nan 0.000 0.561 35 A N 0.060 122.747 122.820 -0.222 0.000 1.902 35 A HA 0.036 4.358 4.320 0.005 0.000 0.217 35 A C 2.239 179.753 177.584 -0.116 0.000 1.181 35 A CA 1.615 53.518 52.037 -0.223 0.000 0.623 35 A CB -0.597 18.199 19.000 -0.341 0.000 0.818 35 A HN 0.381 nan 8.150 nan 0.000 0.443 36 Y N -0.159 120.168 120.300 0.045 0.000 2.181 36 Y HA -0.148 4.405 4.550 0.005 0.000 0.288 36 Y C 2.631 178.553 175.900 0.037 0.000 1.146 36 Y CA 0.867 59.006 58.100 0.065 0.000 1.164 36 Y CB -1.124 37.400 38.460 0.107 0.000 0.982 36 Y HN 0.087 nan 8.280 nan 0.000 0.515 37 V N -0.718 119.292 119.914 0.160 0.000 2.295 37 V HA -0.293 3.829 4.120 0.005 0.000 0.246 37 V C 2.237 178.334 176.094 0.006 0.000 1.049 37 V CA 2.407 64.697 62.300 -0.016 0.000 1.024 37 V CB -1.061 30.703 31.823 -0.099 0.000 0.648 37 V HN 0.430 nan 8.190 nan 0.000 0.447 38 T N 0.395 114.950 114.554 0.001 0.000 2.708 38 T HA -0.165 4.187 4.350 0.005 0.000 0.266 38 T C 1.817 176.544 174.700 0.046 0.000 1.037 38 T CA 1.708 63.811 62.100 0.004 0.000 1.146 38 T CB -0.371 68.483 68.868 -0.023 0.000 0.865 38 T HN 0.421 nan 8.240 nan 0.000 0.435 39 N N 1.139 119.877 118.700 0.063 0.000 2.244 39 N HA -0.001 4.742 4.740 0.005 0.000 0.183 39 N C 1.708 177.284 175.510 0.110 0.000 1.016 39 N CA 0.481 53.585 53.050 0.090 0.000 0.866 39 N CB -0.552 38.002 38.487 0.111 0.000 0.980 39 N HN 0.217 nan 8.380 nan 0.000 0.430 40 L N 1.565 122.852 121.223 0.106 0.000 2.027 40 L HA -0.030 4.313 4.340 0.005 0.000 0.206 40 L C 1.553 178.541 176.870 0.198 0.000 1.074 40 L CA 1.668 56.569 54.840 0.102 0.000 0.745 40 L CB -0.817 41.240 42.059 -0.004 0.000 0.898 40 L HN 0.033 nan 8.230 nan 0.000 0.433 41 N N 0.198 119.030 118.700 0.220 0.000 2.166 41 N HA -0.137 4.606 4.740 0.005 0.000 0.186 41 N C 1.823 177.512 175.510 0.298 0.000 1.019 41 N CA 1.541 54.785 53.050 0.322 0.000 0.856 41 N CB -0.467 38.097 38.487 0.129 0.000 0.993 41 N HN 0.541 nan 8.380 nan 0.000 0.426 42 A N 0.920 123.845 122.820 0.176 0.000 1.902 42 A HA 0.028 4.351 4.320 0.005 0.000 0.217 42 A C 2.377 180.045 177.584 0.141 0.000 1.181 42 A CA 1.883 54.002 52.037 0.137 0.000 0.623 42 A CB -0.844 18.211 19.000 0.092 0.000 0.818 42 A HN 0.310 nan 8.150 nan 0.000 0.443 43 A N -0.148 122.763 122.820 0.151 0.000 1.865 43 A HA -0.087 4.236 4.320 0.005 0.000 0.217 43 A C 2.101 179.803 177.584 0.197 0.000 1.191 43 A CA 1.625 53.757 52.037 0.159 0.000 0.623 43 A CB -0.665 18.421 19.000 0.144 0.000 0.826 43 A HN 0.476 nan 8.150 nan 0.000 0.444 44 L N -0.767 120.578 121.223 0.203 0.000 2.376 44 L HA -0.093 4.250 4.340 0.005 0.000 0.219 44 L C 2.429 179.325 176.870 0.045 0.000 1.133 44 L CA 0.924 55.864 54.840 0.166 0.000 0.816 44 L CB -0.425 41.755 42.059 0.201 0.000 0.933 44 L HN 0.565 nan 8.230 nan 0.000 0.449 45 E N 1.354 121.584 120.200 0.051 0.000 2.097 45 E HA -0.244 4.109 4.350 0.005 0.000 0.196 45 E C 1.635 178.226 176.600 -0.016 0.000 1.000 45 E CA 1.374 57.784 56.400 0.017 0.000 0.804 45 E CB 0.165 29.933 29.700 0.112 0.000 0.740 45 E HN 0.404 nan 8.360 nan 0.000 0.454 46 K N -0.315 120.013 120.400 -0.119 0.000 2.525 46 K HA -0.082 4.240 4.320 0.005 0.000 0.192 46 K C -0.437 175.791 176.600 -0.620 0.000 1.029 46 K CA 0.409 56.477 56.287 -0.366 0.000 1.029 46 K CB -0.054 32.150 32.500 -0.494 0.000 0.814 46 K HN 0.173 nan 8.250 nan 0.000 0.503 47 Y N 0.480 120.724 120.300 -0.093 0.000 2.662 47 Y HA 0.308 4.860 4.550 0.004 0.000 0.358 47 Y C -1.947 173.635 175.900 -0.531 0.000 1.041 47 Y CA -2.689 55.310 58.100 -0.169 0.000 1.184 47 Y CB 1.881 40.255 38.460 -0.143 0.000 1.114 47 Y HN -0.072 nan 8.280 nan 0.000 0.650 48 P HA -0.256 nan 4.420 nan 0.000 0.216 48 P C 1.435 178.422 177.300 -0.522 0.000 1.150 48 P CA 1.655 64.181 63.100 -0.957 0.000 0.843 48 P CB -0.089 31.409 31.700 -0.337 0.000 0.787 49 Y N -1.241 118.915 120.300 -0.239 0.000 2.569 49 Y HA -0.001 4.552 4.550 0.004 0.000 0.293 49 Y C 1.323 177.175 175.900 -0.080 0.000 1.144 49 Y CA 0.772 58.802 58.100 -0.117 0.000 1.321 49 Y CB -1.480 36.947 38.460 -0.056 0.000 0.982 49 Y HN -0.096 nan 8.280 nan 0.000 0.558 50 L N -0.024 120.808 121.223 -0.650 0.000 2.667 50 L HA 0.140 4.483 4.340 0.005 0.000 0.232 50 L C 1.492 178.335 176.870 -0.046 0.000 1.138 50 L CA 0.109 54.701 54.840 -0.413 0.000 0.921 50 L CB -0.477 41.309 42.059 -0.455 0.000 1.180 50 L HN 0.363 nan 8.230 nan 0.000 0.487 51 H N -0.332 118.656 119.070 -0.135 0.000 2.524 51 H HA 0.003 4.561 4.556 0.004 0.000 0.282 51 H C 1.834 177.166 175.328 0.006 0.000 1.016 51 H CA 0.567 56.575 56.048 -0.068 0.000 1.270 51 H CB 0.431 30.144 29.762 -0.082 0.000 1.394 51 H HN 0.402 nan 8.280 nan 0.000 0.568 52 G N 0.693 109.564 108.800 0.117 0.000 3.502 52 G HA2 0.218 4.181 3.960 0.005 0.000 0.267 52 G HA3 0.218 4.181 3.960 0.005 0.000 0.267 52 G C -0.077 174.867 174.900 0.075 0.000 1.090 52 G CA -0.169 44.978 45.100 0.078 0.000 0.795 52 G HN -0.022 nan 8.290 nan 0.000 0.535 53 V N 1.147 121.122 119.914 0.102 0.000 2.465 53 V HA 0.306 4.429 4.120 0.005 0.000 0.279 53 V C -0.045 176.178 176.094 0.215 0.000 1.045 53 V CA -1.194 61.177 62.300 0.118 0.000 0.938 53 V CB 1.664 33.538 31.823 0.085 0.000 0.986 53 V HN 0.121 nan 8.190 nan 0.000 0.467 54 E N 1.961 122.270 120.200 0.182 0.000 2.390 54 E HA 0.090 4.442 4.350 0.005 0.000 0.261 54 E C 1.033 177.762 176.600 0.215 0.000 1.076 54 E CA -0.081 56.463 56.400 0.240 0.000 0.905 54 E CB 1.653 31.440 29.700 0.146 0.000 0.984 54 E HN 0.427 nan 8.360 nan 0.000 0.427 55 V N 2.722 122.751 119.914 0.191 0.000 2.490 55 V HA -0.280 3.843 4.120 0.005 0.000 0.250 55 V C 1.461 177.540 176.094 -0.025 0.000 1.061 55 V CA 2.132 64.424 62.300 -0.013 0.000 1.064 55 V CB -0.117 31.588 31.823 -0.195 0.000 0.670 55 V HN 0.549 nan 8.190 nan 0.000 0.461 56 E N -0.152 120.041 120.200 -0.012 0.000 2.110 56 E HA -0.159 4.194 4.350 0.005 0.000 0.193 56 E C 2.098 178.695 176.600 -0.006 0.000 0.988 56 E CA 1.639 58.013 56.400 -0.044 0.000 0.804 56 E CB -0.380 29.292 29.700 -0.047 0.000 0.745 56 E HN 0.549 nan 8.360 nan 0.000 0.458 57 V N 0.645 120.589 119.914 0.051 0.000 2.379 57 V HA -0.200 3.923 4.120 0.005 0.000 0.245 57 V C 2.166 178.355 176.094 0.157 0.000 1.044 57 V CA 1.289 63.662 62.300 0.122 0.000 1.036 57 V CB -0.433 31.450 31.823 0.101 0.000 0.664 57 V HN 0.250 nan 8.190 nan 0.000 0.453 58 L N -0.620 120.654 121.223 0.084 0.000 2.046 58 L HA -0.189 4.153 4.340 0.005 0.000 0.208 58 L C 2.381 179.264 176.870 0.021 0.000 1.077 58 L CA 1.535 56.410 54.840 0.059 0.000 0.747 58 L CB -0.528 41.548 42.059 0.029 0.000 0.896 58 L HN 0.305 nan 8.230 nan 0.000 0.432 59 L N -0.800 120.407 121.223 -0.027 0.000 2.156 59 L HA -0.131 4.212 4.340 0.005 0.000 0.208 59 L C 2.662 179.465 176.870 -0.112 0.000 1.095 59 L CA 0.939 55.733 54.840 -0.076 0.000 0.770 59 L CB -0.424 41.568 42.059 -0.112 0.000 0.914 59 L HN 0.211 nan 8.230 nan 0.000 0.439 60 R N -0.812 119.609 120.500 -0.132 0.000 2.235 60 R HA -0.059 4.284 4.340 0.005 0.000 0.213 60 R C 0.378 176.328 176.300 -0.583 0.000 1.059 60 R CA 0.718 56.630 56.100 -0.314 0.000 0.997 60 R CB -0.043 30.063 30.300 -0.322 0.000 0.884 60 R HN 0.452 nan 8.270 nan 0.000 0.462 61 H N -0.651 118.394 119.070 -0.043 0.000 2.505 61 H HA 0.186 4.745 4.556 0.004 0.000 0.260 61 H C 1.046 176.354 175.328 -0.032 0.000 1.168 61 H CA -0.230 55.799 56.048 -0.033 0.000 0.945 61 H CB 0.348 30.096 29.762 -0.022 0.000 1.800 61 H HN -0.051 nan 8.280 nan 0.000 0.586 62 L N 0.083 121.294 121.223 -0.019 0.000 2.043 62 L HA -0.223 4.120 4.340 0.005 0.000 0.212 62 L C 2.452 179.322 176.870 0.001 0.000 1.075 62 L CA 1.447 56.281 54.840 -0.010 0.000 0.752 62 L CB -0.263 41.777 42.059 -0.031 0.000 0.891 62 L HN 0.516 nan 8.230 nan 0.000 0.432 63 A N -0.450 122.369 122.820 -0.002 0.000 2.070 63 A HA -0.113 4.210 4.320 0.005 0.000 0.220 63 A C 2.337 179.932 177.584 0.017 0.000 1.159 63 A CA 1.583 53.622 52.037 0.003 0.000 0.656 63 A CB -0.498 18.500 19.000 -0.003 0.000 0.800 63 A HN 0.442 nan 8.150 nan 0.000 0.453 64 A N -0.751 122.095 122.820 0.042 0.000 2.132 64 A HA 0.413 4.736 4.320 0.005 0.000 0.213 64 A C 0.949 178.548 177.584 0.025 0.000 1.154 64 A CA -0.142 51.922 52.037 0.046 0.000 0.753 64 A CB -0.256 18.793 19.000 0.083 0.000 0.826 64 A HN 0.432 nan 8.150 nan 0.000 0.469 65 L N 0.303 121.526 121.223 0.000 0.000 2.452 65 L HA 0.238 4.580 4.340 0.005 0.000 0.267 65 L C -2.334 174.481 176.870 -0.091 0.000 1.188 65 L CA -2.022 52.784 54.840 -0.056 0.000 0.821 65 L CB -0.068 41.950 42.059 -0.068 0.000 1.102 65 L HN -0.023 nan 8.230 nan 0.000 0.470 66 P HA -0.061 nan 4.420 nan 0.000 0.264 66 P C 0.240 177.487 177.300 -0.089 0.000 1.183 66 P CA -0.148 62.826 63.100 -0.210 0.000 0.763 66 P CB 0.429 31.774 31.700 -0.592 0.000 0.807 67 Q N 3.466 123.248 119.800 -0.029 0.000 2.133 67 Q HA -0.266 4.077 4.340 0.005 0.000 0.208 67 Q C 1.037 177.054 176.000 0.029 0.000 0.991 67 Q CA 2.143 57.949 55.803 0.005 0.000 0.867 67 Q CB -1.169 27.579 28.738 0.017 0.000 0.911 67 Q HN 0.598 nan 8.270 nan 0.000 0.417 68 D N 1.299 121.734 120.400 0.058 0.000 2.348 68 D HA -0.097 4.545 4.640 0.005 0.000 0.216 68 D C 1.820 178.178 176.300 0.097 0.000 0.970 68 D CA 0.911 54.965 54.000 0.090 0.000 0.889 68 D CB -0.267 40.612 40.800 0.131 0.000 0.912 68 D HN 0.660 nan 8.370 nan 0.000 0.524 69 I N -3.838 116.778 120.570 0.077 0.000 4.081 69 I HA 0.214 4.386 4.170 0.005 0.000 0.333 69 I C 1.649 177.788 176.117 0.037 0.000 1.413 69 I CA -0.581 60.767 61.300 0.079 0.000 1.110 69 I CB 0.209 38.282 38.000 0.121 0.000 1.082 69 I HN -0.283 nan 8.210 nan 0.000 0.402 70 Q N 1.463 121.275 119.800 0.019 0.000 2.050 70 Q HA -0.116 4.226 4.340 0.005 0.000 0.202 70 Q C 1.932 177.945 176.000 0.022 0.000 0.980 70 Q CA 2.510 58.319 55.803 0.010 0.000 0.840 70 Q CB -0.191 28.550 28.738 0.005 0.000 0.898 70 Q HN 0.553 nan 8.270 nan 0.000 0.424 71 T N 0.798 115.373 114.554 0.035 0.000 2.777 71 T HA -0.122 4.231 4.350 0.005 0.000 0.266 71 T C 1.906 176.639 174.700 0.054 0.000 1.040 71 T CA 1.127 63.254 62.100 0.044 0.000 1.141 71 T CB -0.286 68.612 68.868 0.051 0.000 0.868 71 T HN 0.388 nan 8.240 nan 0.000 0.444 72 A N 0.923 123.781 122.820 0.063 0.000 1.908 72 A HA -0.060 4.263 4.320 0.005 0.000 0.218 72 A C 2.562 180.181 177.584 0.058 0.000 1.181 72 A CA 1.397 53.479 52.037 0.075 0.000 0.627 72 A CB -0.954 18.098 19.000 0.086 0.000 0.818 72 A HN 0.365 nan 8.150 nan 0.000 0.445 73 V N -0.269 119.668 119.914 0.039 0.000 2.379 73 V HA -0.191 3.931 4.120 0.005 0.000 0.245 73 V C 2.603 178.689 176.094 -0.013 0.000 1.044 73 V CA 2.028 64.335 62.300 0.011 0.000 1.036 73 V CB -0.765 31.061 31.823 0.005 0.000 0.664 73 V HN 0.649 nan 8.190 nan 0.000 0.453 74 R N 0.399 120.896 120.500 -0.005 0.000 2.083 74 R HA -0.201 4.142 4.340 0.005 0.000 0.237 74 R C 2.213 178.501 176.300 -0.020 0.000 1.137 74 R CA 2.172 58.262 56.100 -0.018 0.000 0.951 74 R CB -0.234 30.067 30.300 0.002 0.000 0.851 74 R HN 0.515 nan 8.270 nan 0.000 0.434 75 N N 0.338 119.048 118.700 0.016 0.000 2.135 75 N HA -0.093 4.650 4.740 0.005 0.000 0.186 75 N C 1.292 176.769 175.510 -0.054 0.000 1.027 75 N CA 1.213 54.280 53.050 0.028 0.000 0.849 75 N CB -0.368 38.183 38.487 0.106 0.000 1.002 75 N HN 0.326 nan 8.380 nan 0.000 0.425 76 N N 0.071 118.773 118.700 0.003 0.000 2.336 76 N HA 0.017 4.759 4.740 0.005 0.000 0.177 76 N C 1.763 177.252 175.510 -0.035 0.000 1.018 76 N CA 0.752 53.819 53.050 0.029 0.000 0.878 76 N CB -0.184 38.391 38.487 0.146 0.000 0.997 76 N HN 0.226 nan 8.380 nan 0.000 0.433 77 G N 0.673 109.435 108.800 -0.062 0.000 2.402 77 G HA2 -0.130 3.833 3.960 0.005 0.000 0.216 77 G HA3 -0.130 3.833 3.960 0.005 0.000 0.216 77 G C 1.559 176.379 174.900 -0.133 0.000 1.162 77 G CA 0.991 46.028 45.100 -0.106 0.000 0.777 77 G HN 0.371 nan 8.290 nan 0.000 0.539 78 G N 0.835 109.539 108.800 -0.159 0.000 2.418 78 G HA2 0.058 4.021 3.960 0.005 0.000 0.217 78 G HA3 0.058 4.021 3.960 0.005 0.000 0.217 78 G C 1.772 176.482 174.900 -0.316 0.000 1.158 78 G CA 1.344 46.312 45.100 -0.219 0.000 0.771 78 G HN 0.562 nan 8.290 nan 0.000 0.545 79 G N -0.048 108.506 108.800 -0.411 0.000 2.422 79 G HA2 -0.252 3.710 3.960 0.005 0.000 0.218 79 G HA3 -0.252 3.710 3.960 0.005 0.000 0.218 79 G C 1.594 176.325 174.900 -0.282 0.000 1.146 79 G CA 1.428 46.123 45.100 -0.675 0.000 0.769 79 G HN 0.577 nan 8.290 nan 0.000 0.547 80 H N 0.153 119.093 119.070 -0.217 0.000 2.326 80 H HA 0.027 4.586 4.556 0.004 0.000 0.301 80 H C 2.292 177.544 175.328 -0.127 0.000 1.081 80 H CA 1.422 57.446 56.048 -0.041 0.000 1.334 80 H CB -0.387 29.407 29.762 0.053 0.000 1.385 80 H HN 0.198 nan 8.280 nan 0.000 0.504 81 L N 0.644 121.643 121.223 -0.373 0.000 2.046 81 L HA -0.139 4.204 4.340 0.005 0.000 0.208 81 L C 1.649 178.258 176.870 -0.435 0.000 1.077 81 L CA 1.689 56.271 54.840 -0.431 0.000 0.747 81 L CB -0.917 40.944 42.059 -0.330 0.000 0.896 81 L HN 0.277 nan 8.230 nan 0.000 0.432 82 N N -0.609 117.770 118.700 -0.534 0.000 2.084 82 N HA -0.203 4.540 4.740 0.005 0.000 0.190 82 N C 1.833 176.821 175.510 -0.871 0.000 1.030 82 N CA 1.925 54.450 53.050 -0.874 0.000 0.849 82 N CB -0.566 36.980 38.487 -1.568 0.000 1.012 82 N HN 0.549 nan 8.380 nan 0.000 0.423 83 H N -0.279 118.386 119.070 -0.675 0.000 2.462 83 H HA 0.189 4.747 4.556 0.004 0.000 0.292 83 H C 2.097 176.955 175.328 -0.783 0.000 1.049 83 H CA 1.043 56.625 56.048 -0.775 0.000 1.334 83 H CB 0.012 29.264 29.762 -0.851 0.000 1.404 83 H HN 0.096 nan 8.280 nan 0.000 0.544 84 S N 0.188 115.713 115.700 -0.291 0.000 2.368 84 S HA -0.107 4.366 4.470 0.005 0.000 0.225 84 S C 2.097 176.706 174.600 0.016 0.000 1.030 84 S CA 0.998 59.220 58.200 0.038 0.000 0.999 84 S CB -0.191 62.977 63.200 -0.052 0.000 0.844 84 S HN 0.273 nan 8.310 nan 0.000 0.459 85 L N -0.162 121.003 121.223 -0.096 0.000 2.017 85 L HA -0.086 4.257 4.340 0.005 0.000 0.208 85 L C 2.237 179.196 176.870 0.148 0.000 1.073 85 L CA 1.243 56.094 54.840 0.018 0.000 0.745 85 L CB -0.651 41.354 42.059 -0.090 0.000 0.894 85 L HN 0.218 nan 8.230 nan 0.000 0.432 86 F N 0.189 120.028 119.950 -0.186 0.000 2.091 86 F HA -0.257 4.273 4.527 0.004 0.000 0.299 86 F C 2.168 177.980 175.800 0.020 0.000 1.103 86 F CA 1.389 59.293 58.000 -0.161 0.000 1.228 86 F CB -0.619 38.178 39.000 -0.339 0.000 0.984 86 F HN 0.024 nan 8.300 nan 0.000 0.477 87 W N 0.250 121.712 121.300 0.270 0.000 2.358 87 W HA -0.183 4.479 4.660 0.004 0.000 0.303 87 W C 2.531 179.180 176.519 0.216 0.000 1.208 87 W CA 0.553 58.024 57.345 0.209 0.000 1.274 87 W CB -0.469 29.123 29.460 0.220 0.000 1.138 87 W HN -0.201 nan 8.180 nan 0.000 0.515 88 R N 0.475 121.218 120.500 0.405 0.000 2.075 88 R HA -0.105 4.238 4.340 0.005 0.000 0.232 88 R C 2.011 178.395 176.300 0.139 0.000 1.126 88 R CA 1.088 57.361 56.100 0.290 0.000 0.963 88 R CB -1.177 29.321 30.300 0.329 0.000 0.858 88 R HN 0.360 nan 8.270 nan 0.000 0.435 89 L N 0.859 122.145 121.223 0.105 0.000 2.275 89 L HA -0.070 4.273 4.340 0.005 0.000 0.215 89 L C 1.954 178.732 176.870 -0.153 0.000 1.119 89 L CA 0.722 55.532 54.840 -0.050 0.000 0.790 89 L CB -0.134 41.915 42.059 -0.017 0.000 0.919 89 L HN 0.109 nan 8.230 nan 0.000 0.443 90 L N -1.180 119.969 121.223 -0.125 0.000 2.592 90 L HA 0.080 4.423 4.340 0.005 0.000 0.227 90 L C 0.573 177.248 176.870 -0.325 0.000 1.127 90 L CA -0.269 54.450 54.840 -0.202 0.000 0.884 90 L CB -0.586 41.367 42.059 -0.177 0.000 1.065 90 L HN 0.053 nan 8.230 nan 0.000 0.457 91 T N 2.449 116.879 114.554 -0.206 0.000 2.871 91 T HA 0.077 4.430 4.350 0.005 0.000 0.296 91 T C -2.138 172.371 174.700 -0.319 0.000 0.998 91 T CA -0.648 61.265 62.100 -0.312 0.000 1.162 91 T CB 0.327 69.184 68.868 -0.018 0.000 0.947 91 T HN -0.017 nan 8.240 nan 0.000 0.536 92 P HA 0.299 nan 4.420 nan 0.000 0.269 92 P C 1.023 178.257 177.300 -0.109 0.000 1.215 92 P CA 0.398 63.367 63.100 -0.217 0.000 0.780 92 P CB 0.367 31.949 31.700 -0.197 0.000 0.898 93 G N 0.062 108.823 108.800 -0.065 0.000 2.176 93 G HA2 -0.094 3.868 3.960 0.005 0.000 0.232 93 G HA3 -0.094 3.868 3.960 0.005 0.000 0.232 93 G C 0.487 175.375 174.900 -0.020 0.000 0.986 93 G CA -0.223 44.858 45.100 -0.032 0.000 0.643 93 G HN 0.897 nan 8.290 nan 0.000 0.522 94 G N -0.342 108.445 108.800 -0.022 0.000 2.552 94 G HA2 0.808 4.771 3.960 0.005 0.000 0.318 94 G HA3 0.808 4.771 3.960 0.005 0.000 0.318 94 G C 0.504 175.425 174.900 0.035 0.000 1.240 94 G CA 0.234 45.334 45.100 -0.001 0.000 1.002 94 G HN 1.513 nan 8.290 nan 0.000 0.493 95 A N -0.100 122.756 122.820 0.059 0.000 2.498 95 A HA 0.401 4.724 4.320 0.005 0.000 0.239 95 A C 1.096 178.783 177.584 0.171 0.000 1.068 95 A CA -0.057 52.025 52.037 0.075 0.000 0.766 95 A CB 0.391 19.421 19.000 0.051 0.000 1.003 95 A HN 0.462 nan 8.150 nan 0.000 0.497 96 K N 1.093 121.561 120.400 0.114 0.000 2.404 96 K HA 0.155 4.477 4.320 0.005 0.000 0.194 96 K C 0.052 176.671 176.600 0.031 0.000 1.023 96 K CA 0.673 57.070 56.287 0.184 0.000 1.094 96 K CB 0.302 32.872 32.500 0.116 0.000 0.841 96 K HN 0.824 nan 8.250 nan 0.000 0.523 97 E N 0.224 120.243 120.200 -0.302 0.000 2.393 97 E HA 0.321 4.674 4.350 0.005 0.000 0.273 97 E C -2.797 173.145 176.600 -1.096 0.000 0.918 97 E CA -2.428 53.384 56.400 -0.979 0.000 0.773 97 E CB 2.225 31.564 29.700 -0.602 0.000 1.275 97 E HN -0.227 nan 8.360 nan 0.000 0.451 98 P HA -0.017 nan 4.420 nan 0.000 0.266 98 P C -0.919 176.125 177.300 -0.425 0.000 1.195 98 P CA -0.032 62.503 63.100 -0.941 0.000 0.768 98 P CB 0.482 31.584 31.700 -0.996 0.000 0.838 99 V N -0.689 119.112 119.914 -0.188 0.000 3.102 99 V HA 0.926 5.048 4.120 0.005 0.000 0.312 99 V C 0.526 176.583 176.094 -0.061 0.000 1.135 99 V CA -0.022 62.213 62.300 -0.107 0.000 1.022 99 V CB 1.081 32.875 31.823 -0.048 0.000 1.056 99 V HN 0.901 nan 8.190 nan 0.000 0.436 100 G N 1.727 110.502 108.800 -0.042 0.000 2.574 100 G HA2 -0.242 3.720 3.960 0.005 0.000 0.286 100 G HA3 -0.242 3.720 3.960 0.005 0.000 0.286 100 G C 0.556 175.450 174.900 -0.009 0.000 1.212 100 G CA 0.758 45.853 45.100 -0.008 0.000 0.979 100 G HN 1.049 nan 8.290 nan 0.000 0.557 101 E N -0.270 119.960 120.200 0.050 0.000 2.077 101 E HA -0.077 4.276 4.350 0.005 0.000 0.193 101 E C 2.701 179.220 176.600 -0.136 0.000 0.989 101 E CA 1.444 57.901 56.400 0.095 0.000 0.800 101 E CB -0.345 29.543 29.700 0.313 0.000 0.746 101 E HN 0.439 nan 8.360 nan 0.000 0.452 102 L N 1.898 122.915 121.223 -0.344 0.000 2.046 102 L HA -0.147 4.196 4.340 0.005 0.000 0.208 102 L C 2.305 178.965 176.870 -0.348 0.000 1.077 102 L CA 1.859 56.265 54.840 -0.723 0.000 0.747 102 L CB -0.506 41.303 42.059 -0.416 0.000 0.896 102 L HN -0.004 nan 8.230 nan 0.000 0.432 103 K N -0.436 119.836 120.400 -0.214 0.000 2.063 103 K HA -0.218 4.105 4.320 0.005 0.000 0.208 103 K C 2.072 178.598 176.600 -0.124 0.000 1.048 103 K CA 1.628 57.803 56.287 -0.186 0.000 0.928 103 K CB -0.060 32.333 32.500 -0.178 0.000 0.713 103 K HN 0.353 nan 8.250 nan 0.000 0.442 104 K N 0.025 120.369 120.400 -0.093 0.000 2.057 104 K HA -0.120 4.203 4.320 0.005 0.000 0.207 104 K C 2.224 178.802 176.600 -0.037 0.000 1.049 104 K CA 1.219 57.479 56.287 -0.045 0.000 0.931 104 K CB -0.161 32.334 32.500 -0.008 0.000 0.714 104 K HN 0.220 nan 8.250 nan 0.000 0.440 105 A N 1.615 124.391 122.820 -0.074 0.000 1.898 105 A HA -0.129 4.194 4.320 0.005 0.000 0.216 105 A C 2.156 179.736 177.584 -0.006 0.000 1.181 105 A CA 1.206 53.221 52.037 -0.037 0.000 0.620 105 A CB -0.532 18.422 19.000 -0.077 0.000 0.819 105 A HN 0.157 nan 8.150 nan 0.000 0.442 106 I N -0.108 120.464 120.570 0.003 0.000 2.226 106 I HA -0.229 3.943 4.170 0.005 0.000 0.245 106 I C 1.844 178.037 176.117 0.126 0.000 1.100 106 I CA 1.427 62.823 61.300 0.160 0.000 1.374 106 I CB -0.353 37.697 38.000 0.084 0.000 1.057 106 I HN 0.248 nan 8.210 nan 0.000 0.413 107 D N 0.571 120.988 120.400 0.029 0.000 2.117 107 D HA -0.184 4.459 4.640 0.005 0.000 0.197 107 D C 2.104 178.413 176.300 0.014 0.000 0.987 107 D CA 1.198 55.209 54.000 0.019 0.000 0.829 107 D CB -0.190 40.602 40.800 -0.013 0.000 0.961 107 D HN 0.378 nan 8.370 nan 0.000 0.460 108 E N 0.206 120.404 120.200 -0.005 0.000 2.047 108 E HA -0.140 4.213 4.350 0.005 0.000 0.191 108 E C 2.124 178.688 176.600 -0.060 0.000 0.987 108 E CA 0.809 57.196 56.400 -0.023 0.000 0.799 108 E CB 0.090 29.779 29.700 -0.018 0.000 0.752 108 E HN 0.389 nan 8.360 nan 0.000 0.449 109 Q N -1.044 118.689 119.800 -0.112 0.000 2.212 109 Q HA -0.031 4.312 4.340 0.005 0.000 0.199 109 Q C 1.364 177.102 176.000 -0.436 0.000 0.950 109 Q CA 0.810 56.430 55.803 -0.305 0.000 0.863 109 Q CB 0.228 28.697 28.738 -0.449 0.000 0.944 109 Q HN 0.247 nan 8.270 nan 0.000 0.465 110 F N -1.293 118.653 119.950 -0.007 0.000 2.724 110 F HA 0.334 4.864 4.527 0.004 0.000 0.306 110 F C 1.397 177.186 175.800 -0.018 0.000 1.100 110 F CA 0.532 58.527 58.000 -0.008 0.000 1.255 110 F CB 1.168 40.169 39.000 0.001 0.000 1.072 110 F HN 0.146 nan 8.300 nan 0.000 0.589 111 G N 0.007 108.880 108.800 0.122 0.000 2.194 111 G HA2 0.138 4.101 3.960 0.005 0.000 0.236 111 G HA3 0.138 4.101 3.960 0.005 0.000 0.236 111 G C 0.568 175.499 174.900 0.052 0.000 0.987 111 G CA -0.143 44.996 45.100 0.064 0.000 0.635 111 G HN 1.101 nan 8.290 nan 0.000 0.520 112 G N -2.110 106.740 108.800 0.082 0.000 2.351 112 G HA2 0.420 4.383 3.960 0.005 0.000 0.353 112 G HA3 0.420 4.383 3.960 0.005 0.000 0.353 112 G C 0.118 175.053 174.900 0.058 0.000 1.358 112 G CA 0.017 45.143 45.100 0.044 0.000 0.995 112 G HN 1.232 nan 8.290 nan 0.000 0.611 113 F N 0.732 120.571 119.950 -0.185 0.000 2.095 113 F HA -0.062 4.468 4.527 0.005 0.000 0.298 113 F C 2.755 178.380 175.800 -0.291 0.000 1.104 113 F CA 2.837 60.665 58.000 -0.286 0.000 1.232 113 F CB -0.380 38.409 39.000 -0.353 0.000 0.987 113 F HN 0.554 nan 8.300 nan 0.000 0.475 114 Q N 0.725 120.357 119.800 -0.280 0.000 2.077 114 Q HA -0.174 4.169 4.340 0.005 0.000 0.206 114 Q C 2.276 178.078 176.000 -0.331 0.000 0.989 114 Q CA 2.458 58.022 55.803 -0.398 0.000 0.853 114 Q CB -0.949 27.652 28.738 -0.228 0.000 0.907 114 Q HN 0.445 nan 8.270 nan 0.000 0.418 115 A N -0.179 122.532 122.820 -0.182 0.000 1.902 115 A HA -0.131 4.191 4.320 0.005 0.000 0.217 115 A C 2.059 179.522 177.584 -0.201 0.000 1.181 115 A CA 1.472 53.436 52.037 -0.122 0.000 0.623 115 A CB -0.824 18.178 19.000 0.003 0.000 0.818 115 A HN 0.473 nan 8.150 nan 0.000 0.443 116 L N -0.384 120.676 121.223 -0.271 0.000 2.056 116 L HA -0.097 4.246 4.340 0.005 0.000 0.207 116 L C 2.232 178.890 176.870 -0.354 0.000 1.078 116 L CA 2.234 56.818 54.840 -0.428 0.000 0.749 116 L CB -0.413 41.435 42.059 -0.352 0.000 0.901 116 L HN 0.314 nan 8.230 nan 0.000 0.433 117 K N -0.439 119.627 120.400 -0.558 0.000 2.032 117 K HA -0.282 4.041 4.320 0.005 0.000 0.209 117 K C 2.132 178.480 176.600 -0.420 0.000 1.048 117 K CA 2.082 57.866 56.287 -0.837 0.000 0.927 117 K CB -0.137 31.573 32.500 -1.317 0.000 0.712 117 K HN 0.510 nan 8.250 nan 0.000 0.441 118 E N 0.818 120.809 120.200 -0.348 0.000 2.031 118 E HA -0.214 4.139 4.350 0.005 0.000 0.193 118 E C 1.850 178.389 176.600 -0.102 0.000 0.994 118 E CA 1.527 57.810 56.400 -0.194 0.000 0.800 118 E CB 0.168 29.767 29.700 -0.168 0.000 0.752 118 E HN 0.148 nan 8.360 nan 0.000 0.447 119 K N 0.176 120.509 120.400 -0.113 0.000 2.032 119 K HA -0.151 4.172 4.320 0.005 0.000 0.209 119 K C 2.330 178.924 176.600 -0.009 0.000 1.048 119 K CA 1.268 57.520 56.287 -0.057 0.000 0.927 119 K CB -0.201 32.242 32.500 -0.096 0.000 0.712 119 K HN 0.213 nan 8.250 nan 0.000 0.441 120 L N 0.636 121.863 121.223 0.007 0.000 2.046 120 L HA -0.205 4.137 4.340 0.005 0.000 0.208 120 L C 2.316 179.272 176.870 0.143 0.000 1.077 120 L CA 1.340 56.255 54.840 0.126 0.000 0.747 120 L CB -0.471 41.774 42.059 0.309 0.000 0.896 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 T N -1.133 113.519 114.554 0.163 0.000 2.746 121 T HA -0.266 4.087 4.350 0.005 0.000 0.267 121 T C 1.811 176.540 174.700 0.049 0.000 1.039 121 T CA 1.372 63.547 62.100 0.126 0.000 1.142 121 T CB -0.163 68.771 68.868 0.110 0.000 0.866 121 T HN 0.377 nan 8.240 nan 0.000 0.444 122 Q N 0.510 120.328 119.800 0.031 0.000 2.084 122 Q HA 0.006 4.348 4.340 0.005 0.000 0.202 122 Q C 2.698 178.720 176.000 0.036 0.000 0.978 122 Q CA 1.450 57.268 55.803 0.026 0.000 0.844 122 Q CB -0.321 28.430 28.738 0.022 0.000 0.898 122 Q HN 0.565 nan 8.270 nan 0.000 0.426 123 A N 0.772 123.621 122.820 0.047 0.000 1.933 123 A HA -0.108 4.215 4.320 0.005 0.000 0.218 123 A C 2.241 179.847 177.584 0.037 0.000 1.175 123 A CA 1.555 53.626 52.037 0.056 0.000 0.628 123 A CB -0.766 18.280 19.000 0.077 0.000 0.814 123 A HN 0.403 nan 8.150 nan 0.000 0.444 124 A N -1.119 121.710 122.820 0.015 0.000 1.898 124 A HA -0.052 4.271 4.320 0.005 0.000 0.216 124 A C 2.129 179.702 177.584 -0.018 0.000 1.181 124 A CA 1.829 53.851 52.037 -0.025 0.000 0.620 124 A CB -0.412 18.549 19.000 -0.066 0.000 0.819 124 A HN 0.402 nan 8.150 nan 0.000 0.442 125 M N -0.548 119.049 119.600 -0.005 0.000 2.254 125 M HA -0.035 4.447 4.480 0.005 0.000 0.265 125 M C 2.136 178.456 176.300 0.033 0.000 1.066 125 M CA 1.316 56.617 55.300 0.000 0.000 1.123 125 M CB -1.583 31.018 32.600 0.001 0.000 1.388 125 M HN 0.466 nan 8.290 nan 0.000 0.425 126 G N -0.527 108.299 108.800 0.043 0.000 2.813 126 G HA2 -0.083 3.880 3.960 0.005 0.000 0.209 126 G HA3 -0.083 3.880 3.960 0.005 0.000 0.209 126 G C 0.853 175.807 174.900 0.090 0.000 1.150 126 G CA -0.137 45.003 45.100 0.066 0.000 0.785 126 G HN 0.269 nan 8.290 nan 0.000 0.535 127 R N 0.716 121.256 120.500 0.068 0.000 2.309 127 R HA 0.221 4.564 4.340 0.005 0.000 0.331 127 R C -1.058 175.283 176.300 0.068 0.000 1.116 127 R CA -1.730 54.409 56.100 0.065 0.000 0.970 127 R CB -1.183 29.131 30.300 0.024 0.000 1.024 127 R HN -0.005 nan 8.270 nan 0.000 0.472 128 F N 4.679 124.609 119.950 -0.032 0.000 2.456 128 F HA 0.440 4.970 4.527 0.004 0.000 0.358 128 F C 1.265 177.015 175.800 -0.083 0.000 1.095 128 F CA 1.548 59.522 58.000 -0.045 0.000 1.216 128 F CB 0.541 39.522 39.000 -0.032 0.000 1.125 128 F HN 0.866 nan 8.300 nan 0.000 0.549 129 G N 3.339 111.717 108.800 -0.704 0.000 2.542 129 G HA2 -0.181 3.781 3.960 0.005 0.000 0.235 129 G HA3 -0.181 3.781 3.960 0.005 0.000 0.235 129 G C -0.715 173.902 174.900 -0.471 0.000 1.286 129 G CA -0.427 44.342 45.100 -0.551 0.000 0.904 129 G HN 0.834 nan 8.290 nan 0.000 0.577 130 S N 0.549 115.881 115.700 -0.612 0.000 2.562 130 S HA 0.769 5.242 4.470 0.005 0.000 0.275 130 S C 0.741 174.977 174.600 -0.607 0.000 1.281 130 S CA 0.881 58.478 58.200 -1.006 0.000 1.045 130 S CB 1.121 63.141 63.200 -1.967 0.000 0.962 130 S HN 2.203 nan 8.310 nan 0.000 0.503 131 G N 0.810 109.378 108.800 -0.386 0.000 2.325 131 G HA2 0.458 4.421 3.960 0.005 0.000 0.295 131 G HA3 0.458 4.421 3.960 0.005 0.000 0.295 131 G C -2.622 172.336 174.900 0.098 0.000 1.274 131 G CA -0.856 44.302 45.100 0.096 0.000 0.857 131 G HN 0.544 nan 8.290 nan 0.000 0.499 132 W N -0.370 120.911 121.300 -0.031 0.000 3.107 132 W HA 0.772 5.436 4.660 0.005 0.000 0.331 132 W C 0.056 176.326 176.519 -0.415 0.000 1.204 132 W CA -0.149 56.991 57.345 -0.341 0.000 1.184 132 W CB 2.388 31.474 29.460 -0.622 0.000 1.421 132 W HN 0.959 nan 8.180 nan 0.000 0.544 133 A N 1.513 124.112 122.820 -0.368 0.000 2.337 133 A HA 0.935 5.258 4.320 0.005 0.000 0.329 133 A C -1.950 175.410 177.584 -0.374 0.000 1.146 133 A CA -0.509 51.400 52.037 -0.212 0.000 0.800 133 A CB 0.696 19.631 19.000 -0.109 0.000 1.220 133 A HN 0.627 nan 8.150 nan 0.000 0.472 134 W N 0.514 121.867 121.300 0.088 0.000 3.033 134 W HA 0.583 5.246 4.660 0.005 0.000 0.336 134 W C -0.970 175.593 176.519 0.073 0.000 1.173 134 W CA -0.565 56.824 57.345 0.073 0.000 1.185 134 W CB 1.928 31.396 29.460 0.014 0.000 1.425 134 W HN 0.554 nan 8.180 nan 0.000 0.536 135 L N 4.191 125.641 121.223 0.378 0.000 2.305 135 L HA 0.828 5.170 4.340 0.005 0.000 0.284 135 L C -0.581 176.470 176.870 0.301 0.000 1.013 135 L CA -0.855 54.169 54.840 0.307 0.000 0.819 135 L CB 0.753 42.999 42.059 0.311 0.000 1.227 135 L HN 0.352 nan 8.230 nan 0.000 0.417 136 V N 1.881 121.929 119.914 0.224 0.000 3.126 136 V HA 0.707 4.830 4.120 0.005 0.000 0.314 136 V C -0.879 175.372 176.094 0.262 0.000 1.138 136 V CA -0.947 61.442 62.300 0.149 0.000 1.034 136 V CB 1.915 33.656 31.823 -0.136 0.000 1.075 136 V HN 0.843 nan 8.190 nan 0.000 0.442 137 K N 1.003 121.567 120.400 0.274 0.000 2.318 137 K HA 0.573 4.895 4.320 0.005 0.000 0.249 137 K C -1.367 175.434 176.600 0.334 0.000 0.942 137 K CA -0.466 56.010 56.287 0.314 0.000 0.808 137 K CB 1.880 34.522 32.500 0.237 0.000 1.189 137 K HN 1.103 nan 8.250 nan 0.000 0.428 138 D N 2.415 123.021 120.400 0.342 0.000 2.442 138 D HA 0.325 4.968 4.640 0.005 0.000 0.254 138 D C -2.067 174.162 176.300 -0.118 0.000 1.069 138 D CA -2.002 52.097 54.000 0.165 0.000 1.017 138 D CB 0.827 41.808 40.800 0.301 0.000 1.172 138 D HN 0.172 nan 8.370 nan 0.000 0.561 139 P HA 0.026 nan 4.420 nan 0.000 0.228 139 P C 0.172 177.188 177.300 -0.473 0.000 1.151 139 P CA 0.766 63.549 63.100 -0.528 0.000 0.770 139 P CB -0.096 31.151 31.700 -0.754 0.000 0.786 140 F N -1.588 118.397 119.950 0.057 0.000 2.660 140 F HA 0.439 4.969 4.527 0.004 0.000 0.302 140 F C 1.780 177.614 175.800 0.058 0.000 1.103 140 F CA -0.003 58.028 58.000 0.051 0.000 1.340 140 F CB -0.933 38.100 39.000 0.056 0.000 1.048 140 F HN -0.029 nan 8.300 nan 0.000 0.551 141 G N 0.038 108.919 108.800 0.135 0.000 2.148 141 G HA2 -0.259 3.704 3.960 0.005 0.000 0.254 141 G HA3 -0.259 3.704 3.960 0.005 0.000 0.254 141 G C 0.417 175.411 174.900 0.158 0.000 0.981 141 G CA -0.164 45.013 45.100 0.128 0.000 0.670 141 G HN 0.140 nan 8.290 nan 0.000 0.528 142 K N -0.180 120.327 120.400 0.178 0.000 2.098 142 K HA 0.738 5.061 4.320 0.005 0.000 0.258 142 K C 0.532 177.173 176.600 0.069 0.000 0.973 142 K CA -0.668 55.665 56.287 0.077 0.000 0.898 142 K CB 1.469 33.985 32.500 0.026 0.000 1.057 142 K HN 0.243 nan 8.250 nan 0.000 0.447 143 L N 2.523 123.712 121.223 -0.057 0.000 2.325 143 L HA 0.417 4.760 4.340 0.005 0.000 0.278 143 L C 0.103 176.905 176.870 -0.113 0.000 1.023 143 L CA -0.609 54.287 54.840 0.092 0.000 0.811 143 L CB 1.098 43.309 42.059 0.252 0.000 1.249 143 L HN 0.446 nan 8.230 nan 0.000 0.431 144 H N 1.542 120.754 119.070 0.237 0.000 2.851 144 H HA 0.455 5.013 4.556 0.004 0.000 0.372 144 H C -1.201 174.244 175.328 0.196 0.000 1.158 144 H CA -0.700 55.464 56.048 0.193 0.000 1.159 144 H CB 2.766 32.517 29.762 -0.018 0.000 1.757 144 H HN 0.192 nan 8.280 nan 0.000 0.546 145 V N 4.340 124.454 119.914 0.333 0.000 2.384 145 V HA 0.337 4.460 4.120 0.005 0.000 0.287 145 V C -0.310 175.885 176.094 0.168 0.000 1.020 145 V CA -0.554 61.874 62.300 0.213 0.000 0.850 145 V CB 0.986 32.888 31.823 0.132 0.000 0.987 145 V HN 0.473 nan 8.190 nan 0.000 0.436 146 L N 3.034 124.353 121.223 0.161 0.000 2.630 146 L HA 1.001 5.344 4.340 0.005 0.000 0.258 146 L C -0.308 176.704 176.870 0.237 0.000 1.072 146 L CA -0.647 54.278 54.840 0.143 0.000 0.885 146 L CB 1.966 44.046 42.059 0.035 0.000 1.502 146 L HN 0.550 nan 8.230 nan 0.000 0.406 147 S N -1.286 114.545 115.700 0.218 0.000 2.599 147 S HA 0.990 5.463 4.470 0.005 0.000 0.294 147 S C -0.441 174.335 174.600 0.294 0.000 1.094 147 S CA 0.107 58.469 58.200 0.270 0.000 0.931 147 S CB 1.851 65.139 63.200 0.148 0.000 1.093 147 S HN 1.237 nan 8.310 nan 0.000 0.488 148 T N -0.827 113.957 114.554 0.383 0.000 2.906 148 T HA 0.761 5.113 4.350 0.005 0.000 0.295 148 T C -3.279 171.583 174.700 0.270 0.000 1.061 148 T CA -2.048 60.241 62.100 0.314 0.000 1.000 148 T CB 1.671 70.769 68.868 0.383 0.000 1.103 148 T HN 0.549 nan 8.240 nan 0.000 0.486 149 P HA 0.302 nan 4.420 nan 0.000 0.281 149 P C 0.055 177.473 177.300 0.198 0.000 1.249 149 P CA -0.016 63.162 63.100 0.129 0.000 0.810 149 P CB 0.637 32.381 31.700 0.075 0.000 1.008 150 N N 0.415 119.202 118.700 0.144 0.000 1.241 150 N HA -0.247 4.496 4.740 0.005 0.000 0.135 150 N C 0.539 176.518 175.510 0.782 0.000 0.723 150 N CA 1.165 54.415 53.050 0.333 0.000 0.950 150 N CB -1.309 37.309 38.487 0.218 0.000 1.215 150 N HN 0.547 nan 8.380 nan 0.000 0.520 151 Q N 1.247 121.348 119.800 0.501 0.000 2.189 151 Q HA 0.224 4.566 4.340 0.005 0.000 0.221 151 Q C -1.151 174.871 176.000 0.038 0.000 0.848 151 Q CA 0.214 56.147 55.803 0.217 0.000 1.007 151 Q CB 0.012 28.727 28.738 -0.038 0.000 1.116 151 Q HN 0.380 nan 8.270 nan 0.000 0.481 152 D N 1.904 122.369 120.400 0.110 0.000 2.455 152 D HA 0.008 4.650 4.640 0.005 0.000 0.241 152 D C 0.049 176.321 176.300 -0.046 0.000 1.138 152 D CA 0.534 54.547 54.000 0.022 0.000 0.877 152 D CB 0.614 41.451 40.800 0.062 0.000 1.187 152 D HN -0.018 nan 8.370 nan 0.000 0.451 153 N N 2.266 120.852 118.700 -0.189 0.000 2.361 153 N HA 0.219 4.962 4.740 0.005 0.000 0.302 153 N C -2.189 173.050 175.510 -0.451 0.000 1.074 153 N CA -2.025 50.777 53.050 -0.413 0.000 0.850 153 N CB 2.136 40.377 38.487 -0.411 0.000 1.228 153 N HN -0.100 nan 8.380 nan 0.000 0.491 154 P HA -0.090 nan 4.420 nan 0.000 0.228 154 P C 1.413 178.597 177.300 -0.194 0.000 1.151 154 P CA 0.632 63.473 63.100 -0.432 0.000 0.770 154 P CB 0.131 31.426 31.700 -0.674 0.000 0.786 155 V N -4.677 115.075 119.914 -0.270 0.000 2.759 155 V HA -0.209 3.913 4.120 0.005 0.000 0.256 155 V C 2.023 178.012 176.094 -0.174 0.000 1.080 155 V CA 1.465 63.650 62.300 -0.192 0.000 1.101 155 V CB -1.492 30.212 31.823 -0.198 0.000 0.698 155 V HN 0.021 nan 8.190 nan 0.000 0.477 156 M N 0.441 119.940 119.600 -0.168 0.000 2.202 156 M HA -0.132 4.350 4.480 0.005 0.000 0.262 156 M C 1.888 178.099 176.300 -0.149 0.000 1.063 156 M CA 2.063 57.274 55.300 -0.148 0.000 1.097 156 M CB -0.332 32.198 32.600 -0.116 0.000 1.382 156 M HN 0.457 nan 8.290 nan 0.000 0.413 157 E N -1.012 119.108 120.200 -0.132 0.000 2.465 157 E HA 0.202 4.554 4.350 0.005 0.000 0.195 157 E C 0.963 177.336 176.600 -0.378 0.000 1.028 157 E CA 0.331 56.618 56.400 -0.189 0.000 0.899 157 E CB 0.509 30.157 29.700 -0.087 0.000 1.032 157 E HN 0.636 nan 8.360 nan 0.000 0.468 158 G N 1.092 109.709 108.800 -0.306 0.000 2.176 158 G HA2 -0.261 3.702 3.960 0.005 0.000 0.232 158 G HA3 -0.261 3.702 3.960 0.005 0.000 0.232 158 G C -0.009 174.683 174.900 -0.347 0.000 0.986 158 G CA -0.325 44.560 45.100 -0.359 0.000 0.643 158 G HN 0.174 nan 8.290 nan 0.000 0.522 159 F N 1.230 121.067 119.950 -0.188 0.000 2.370 159 F HA 0.651 5.180 4.527 0.004 0.000 0.319 159 F C 0.998 176.688 175.800 -0.183 0.000 1.129 159 F CA -0.097 57.800 58.000 -0.172 0.000 1.109 159 F CB 1.396 40.286 39.000 -0.183 0.000 1.262 159 F HN -0.096 nan 8.300 nan 0.000 0.534 160 T N 3.381 117.992 114.554 0.095 0.000 2.772 160 T HA 0.356 4.709 4.350 0.005 0.000 0.288 160 T C -2.663 172.025 174.700 -0.020 0.000 0.994 160 T CA -1.539 60.551 62.100 -0.017 0.000 0.951 160 T CB 1.252 70.116 68.868 -0.006 0.000 0.933 160 T HN 0.125 nan 8.240 nan 0.000 0.447 161 P HA 0.269 nan 4.420 nan 0.000 0.271 161 P C 0.142 177.475 177.300 0.055 0.000 1.216 161 P CA -0.379 62.662 63.100 -0.098 0.000 0.771 161 P CB 0.687 32.209 31.700 -0.296 0.000 0.864 162 I N 1.649 122.360 120.570 0.235 0.000 3.570 162 I HA 0.140 4.312 4.170 0.005 0.000 0.270 162 I C 0.507 176.847 176.117 0.372 0.000 1.162 162 I CA 0.710 62.225 61.300 0.359 0.000 1.413 162 I CB -0.125 38.113 38.000 0.397 0.000 1.437 162 I HN 0.045 nan 8.210 nan 0.000 0.457 163 V N 1.044 121.147 119.914 0.315 0.000 2.638 163 V HA 0.807 4.930 4.120 0.005 0.000 0.306 163 V C -0.182 176.071 176.094 0.265 0.000 1.052 163 V CA -0.548 61.872 62.300 0.201 0.000 0.885 163 V CB 1.806 33.667 31.823 0.063 0.000 0.999 163 V HN 0.378 nan 8.190 nan 0.000 0.424 164 G N 4.063 112.950 108.800 0.145 0.000 2.617 164 G HA2 0.800 4.763 3.960 0.005 0.000 0.306 164 G HA3 0.800 4.763 3.960 0.005 0.000 0.306 164 G C -1.383 173.467 174.900 -0.084 0.000 1.360 164 G CA -0.510 44.447 45.100 -0.238 0.000 0.983 164 G HN 0.587 nan 8.290 nan 0.000 0.496 165 I N 1.696 122.079 120.570 -0.312 0.000 2.447 165 I HA 0.193 4.365 4.170 0.005 0.000 0.287 165 I C -0.958 174.635 176.117 -0.873 0.000 1.023 165 I CA -0.806 60.274 61.300 -0.366 0.000 1.083 165 I CB 2.225 40.034 38.000 -0.317 0.000 1.245 165 I HN 0.332 nan 8.210 nan 0.000 0.434 166 D N 6.004 125.454 120.400 -1.584 0.000 2.358 166 D HA 0.101 4.744 4.640 0.005 0.000 0.258 166 D C 0.638 176.455 176.300 -0.806 0.000 1.223 166 D CA 0.072 52.800 54.000 -2.120 0.000 0.886 166 D CB 1.489 41.004 40.800 -2.142 0.000 1.120 166 D HN 0.358 nan 8.370 nan 0.000 0.482 167 V N 1.819 121.363 119.914 -0.616 0.000 3.214 167 V HA 0.369 4.492 4.120 0.005 0.000 0.330 167 V C 0.212 176.252 176.094 -0.089 0.000 1.403 167 V CA -0.938 61.267 62.300 -0.158 0.000 1.143 167 V CB -1.013 30.763 31.823 -0.077 0.000 1.098 167 V HN 0.257 nan 8.190 nan 0.000 0.463 168 W N 1.596 122.556 121.300 -0.566 0.000 2.170 168 W HA 0.310 4.973 4.660 0.005 0.000 0.342 168 W C 1.621 177.684 176.519 -0.761 0.000 1.294 168 W CA 0.264 57.221 57.345 -0.646 0.000 1.246 168 W CB 0.364 29.210 29.460 -1.022 0.000 1.156 168 W HN 0.256 nan 8.180 nan 0.000 0.572 169 E N 0.446 120.336 120.200 -0.516 0.000 2.160 169 E HA -0.302 4.051 4.350 0.005 0.000 0.195 169 E C 1.994 178.197 176.600 -0.662 0.000 0.991 169 E CA 1.749 57.650 56.400 -0.831 0.000 0.810 169 E CB -0.276 29.106 29.700 -0.529 0.000 0.742 169 E HN 0.670 nan 8.360 nan 0.000 0.466 170 H N -0.840 118.018 119.070 -0.353 0.000 2.489 170 H HA 0.051 4.610 4.556 0.004 0.000 0.295 170 H C 1.848 176.887 175.328 -0.482 0.000 1.082 170 H CA 0.728 56.555 56.048 -0.368 0.000 1.295 170 H CB -0.039 29.427 29.762 -0.493 0.000 1.380 170 H HN 0.125 nan 8.280 nan 0.000 0.548 171 A N 0.994 123.627 122.820 -0.313 0.000 2.119 171 A HA -0.083 4.240 4.320 0.005 0.000 0.217 171 A C 1.424 178.872 177.584 -0.228 0.000 1.153 171 A CA 1.029 52.916 52.037 -0.250 0.000 0.692 171 A CB -0.560 18.308 19.000 -0.219 0.000 0.799 171 A HN 0.797 nan 8.150 nan 0.000 0.458 172 Y N -7.439 112.668 120.300 -0.322 0.000 2.729 172 Y HA 0.387 4.940 4.550 0.004 0.000 0.266 172 Y C 1.333 177.237 175.900 0.006 0.000 1.064 172 Y CA -0.798 57.159 58.100 -0.239 0.000 1.251 172 Y CB -0.357 37.674 38.460 -0.715 0.000 1.379 172 Y HN 0.001 nan 8.280 nan 0.000 0.569 173 Y N 1.675 121.817 120.300 -0.263 0.000 2.181 173 Y HA -0.123 4.430 4.550 0.004 0.000 0.288 173 Y C 2.049 177.946 175.900 -0.005 0.000 1.146 173 Y CA 2.134 60.162 58.100 -0.119 0.000 1.164 173 Y CB -0.127 38.208 38.460 -0.209 0.000 0.982 173 Y HN 0.215 nan 8.280 nan 0.000 0.515 174 L N -0.231 121.026 121.223 0.056 0.000 2.083 174 L HA -0.252 4.090 4.340 0.005 0.000 0.209 174 L C 2.441 179.267 176.870 -0.073 0.000 1.083 174 L CA 1.927 56.774 54.840 0.011 0.000 0.752 174 L CB -0.413 41.664 42.059 0.030 0.000 0.899 174 L HN 0.127 nan 8.230 nan 0.000 0.433 175 K N -1.031 119.306 120.400 -0.104 0.000 2.244 175 K HA -0.049 4.274 4.320 0.005 0.000 0.200 175 K C 1.585 177.912 176.600 -0.454 0.000 1.052 175 K CA 0.609 56.710 56.287 -0.311 0.000 0.980 175 K CB 0.244 32.462 32.500 -0.469 0.000 0.838 175 K HN 0.143 nan 8.250 nan 0.000 0.481 176 Y N 1.077 121.366 120.300 -0.018 0.000 2.444 176 Y HA 0.149 4.701 4.550 0.005 0.000 0.249 176 Y C 0.661 176.468 175.900 -0.154 0.000 1.134 176 Y CA -0.427 57.657 58.100 -0.028 0.000 1.261 176 Y CB 0.499 38.998 38.460 0.065 0.000 1.143 176 Y HN 0.063 nan 8.280 nan 0.000 0.523 177 Q N 0.445 120.051 119.800 -0.323 0.000 2.049 177 Q HA -0.372 3.971 4.340 0.005 0.000 0.409 177 Q C 1.285 176.968 176.000 -0.528 0.000 0.726 177 Q CA 2.027 57.253 55.803 -0.962 0.000 0.896 177 Q CB -1.339 27.061 28.738 -0.563 0.000 3.134 177 Q HN 0.549 nan 8.270 nan 0.000 0.836 178 N N 1.012 119.630 118.700 -0.136 0.000 2.515 178 N HA -0.073 4.669 4.740 0.005 0.000 0.185 178 N C -0.266 175.308 175.510 0.107 0.000 1.109 178 N CA 0.631 53.773 53.050 0.154 0.000 0.903 178 N CB 0.021 38.589 38.487 0.134 0.000 0.969 178 N HN 0.335 nan 8.380 nan 0.000 0.450 179 R N 1.529 122.060 120.500 0.051 0.000 3.710 179 R HA 0.172 4.515 4.340 0.005 0.000 0.201 179 R C 1.226 177.414 176.300 -0.186 0.000 1.641 179 R CA -0.244 55.849 56.100 -0.011 0.000 1.390 179 R CB 0.217 30.548 30.300 0.051 0.000 1.341 179 R HN 0.224 nan 8.270 nan 0.000 0.728 180 R N 1.501 121.803 120.500 -0.329 0.000 2.127 180 R HA -0.188 4.154 4.340 0.005 0.000 0.238 180 R C 1.738 177.828 176.300 -0.350 0.000 1.134 180 R CA 1.731 57.439 56.100 -0.654 0.000 0.975 180 R CB -0.026 29.957 30.300 -0.530 0.000 0.865 180 R HN 0.515 nan 8.270 nan 0.000 0.447 181 A N 0.965 123.666 122.820 -0.199 0.000 1.933 181 A HA -0.169 4.154 4.320 0.005 0.000 0.218 181 A C 1.515 179.007 177.584 -0.153 0.000 1.175 181 A CA 1.805 53.761 52.037 -0.135 0.000 0.628 181 A CB -0.343 18.614 19.000 -0.071 0.000 0.814 181 A HN 0.346 nan 8.150 nan 0.000 0.444 182 D N -1.772 118.527 120.400 -0.168 0.000 2.144 182 D HA -0.121 4.522 4.640 0.005 0.000 0.200 182 D C 1.631 177.660 176.300 -0.451 0.000 0.978 182 D CA 1.390 55.288 54.000 -0.171 0.000 0.833 182 D CB -0.450 40.353 40.800 0.006 0.000 0.961 182 D HN 0.624 nan 8.370 nan 0.000 0.470 183 Y N 1.481 121.241 120.300 -0.900 0.000 2.181 183 Y HA -0.138 4.415 4.550 0.004 0.000 0.288 183 Y C 1.944 177.539 175.900 -0.508 0.000 1.146 183 Y CA 1.298 58.795 58.100 -1.004 0.000 1.164 183 Y CB -0.461 37.484 38.460 -0.859 0.000 0.982 183 Y HN -0.082 nan 8.280 nan 0.000 0.515 184 L N -0.085 120.805 121.223 -0.554 0.000 2.093 184 L HA -0.214 4.129 4.340 0.005 0.000 0.208 184 L C 2.604 179.264 176.870 -0.350 0.000 1.085 184 L CA 1.128 55.639 54.840 -0.549 0.000 0.755 184 L CB -0.694 41.212 42.059 -0.256 0.000 0.904 184 L HN 0.208 nan 8.230 nan 0.000 0.435 185 Q N 0.035 119.763 119.800 -0.121 0.000 2.124 185 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 185 Q C 2.421 178.440 176.000 0.031 0.000 0.977 185 Q CA 1.831 57.688 55.803 0.090 0.000 0.850 185 Q CB -0.344 28.425 28.738 0.053 0.000 0.901 185 Q HN 0.551 nan 8.270 nan 0.000 0.429 186 A N 0.687 123.435 122.820 -0.120 0.000 1.929 186 A HA -0.101 4.222 4.320 0.005 0.000 0.216 186 A C 2.043 179.487 177.584 -0.233 0.000 1.176 186 A CA 0.617 52.614 52.037 -0.067 0.000 0.628 186 A CB -0.374 18.688 19.000 0.104 0.000 0.816 186 A HN 0.237 nan 8.150 nan 0.000 0.444 187 I N -1.066 119.224 120.570 -0.467 0.000 2.248 187 I HA -0.266 3.907 4.170 0.005 0.000 0.248 187 I C 2.136 177.966 176.117 -0.478 0.000 1.107 187 I CA 1.059 62.015 61.300 -0.572 0.000 1.373 187 I CB -1.289 36.173 38.000 -0.897 0.000 1.055 187 I HN 0.611 nan 8.210 nan 0.000 0.418 188 W N 0.934 122.164 121.300 -0.117 0.000 2.392 188 W HA -0.170 4.493 4.660 0.004 0.000 0.279 188 W C 2.194 178.707 176.519 -0.010 0.000 1.225 188 W CA 0.334 57.686 57.345 0.010 0.000 1.233 188 W CB -0.838 28.638 29.460 0.027 0.000 1.122 188 W HN 0.160 nan 8.180 nan 0.000 0.561 189 N N 0.213 118.904 118.700 -0.015 0.000 2.396 189 N HA -0.098 4.645 4.740 0.005 0.000 0.180 189 N C 1.581 176.991 175.510 -0.167 0.000 1.028 189 N CA 1.794 54.732 53.050 -0.187 0.000 0.893 189 N CB -0.298 37.766 38.487 -0.705 0.000 0.967 189 N HN 0.278 nan 8.380 nan 0.000 0.440 190 V N -2.620 117.202 119.914 -0.153 0.000 3.605 190 V HA 0.310 4.433 4.120 0.005 0.000 0.284 190 V C 0.861 176.880 176.094 -0.126 0.000 1.386 190 V CA -0.185 62.046 62.300 -0.114 0.000 1.053 190 V CB -0.207 31.555 31.823 -0.102 0.000 0.857 190 V HN -0.061 nan 8.190 nan 0.000 0.436 191 L N 2.637 123.796 121.223 -0.106 0.000 2.485 191 L HA 0.257 4.600 4.340 0.005 0.000 0.275 191 L C 0.415 177.157 176.870 -0.214 0.000 1.207 191 L CA 0.373 55.080 54.840 -0.221 0.000 0.855 191 L CB 0.278 42.175 42.059 -0.270 0.000 1.114 191 L HN 0.286 nan 8.230 nan 0.000 0.485 192 N N 2.350 120.863 118.700 -0.311 0.000 2.546 192 N HA 0.074 4.817 4.740 0.005 0.000 0.238 192 N C 0.135 175.472 175.510 -0.289 0.000 0.984 192 N CA -0.317 52.609 53.050 -0.207 0.000 0.935 192 N CB 0.658 39.050 38.487 -0.158 0.000 1.122 192 N HN 0.456 nan 8.380 nan 0.000 0.510 193 W N 1.642 122.901 121.300 -0.068 0.000 2.800 193 W HA 0.086 4.748 4.660 0.004 0.000 0.249 193 W C 1.427 177.892 176.519 -0.091 0.000 1.294 193 W CA -0.205 57.090 57.345 -0.083 0.000 1.402 193 W CB 0.474 29.855 29.460 -0.131 0.000 1.126 193 W HN 0.464 nan 8.180 nan 0.000 0.652 194 D N -0.251 120.186 120.400 0.062 0.000 2.162 194 D HA -0.115 4.528 4.640 0.005 0.000 0.203 194 D C 2.254 178.504 176.300 -0.083 0.000 0.967 194 D CA 1.187 55.191 54.000 0.006 0.000 0.840 194 D CB -0.309 40.487 40.800 -0.006 0.000 0.972 194 D HN 0.034 nan 8.370 nan 0.000 0.482 195 V N 1.792 121.601 119.914 -0.175 0.000 2.307 195 V HA -0.204 3.919 4.120 0.005 0.000 0.245 195 V C 2.636 178.412 176.094 -0.530 0.000 1.045 195 V CA 1.711 63.778 62.300 -0.387 0.000 1.024 195 V CB -0.765 30.825 31.823 -0.388 0.000 0.651 195 V HN 0.142 nan 8.190 nan 0.000 0.449 196 A N 0.187 122.827 122.820 -0.300 0.000 1.940 196 A HA -0.301 4.022 4.320 0.005 0.000 0.219 196 A C 2.186 179.819 177.584 0.080 0.000 1.176 196 A CA 2.256 54.237 52.037 -0.094 0.000 0.631 196 A CB -0.533 18.420 19.000 -0.080 0.000 0.814 196 A HN 0.614 nan 8.150 nan 0.000 0.446 197 E N 0.344 120.590 120.200 0.077 0.000 2.077 197 E HA -0.204 4.149 4.350 0.005 0.000 0.193 197 E C 1.816 178.511 176.600 0.157 0.000 0.989 197 E CA 1.917 58.407 56.400 0.151 0.000 0.800 197 E CB -0.327 29.433 29.700 0.101 0.000 0.746 197 E HN 0.716 nan 8.360 nan 0.000 0.452 198 E N -0.843 119.361 120.200 0.006 0.000 2.051 198 E HA -0.167 4.186 4.350 0.005 0.000 0.192 198 E C 1.867 178.560 176.600 0.155 0.000 0.991 198 E CA 1.220 57.633 56.400 0.021 0.000 0.799 198 E CB -0.265 29.373 29.700 -0.103 0.000 0.748 198 E HN 0.298 nan 8.360 nan 0.000 0.449 199 F N -0.006 120.022 119.950 0.130 0.000 2.171 199 F HA -0.157 4.372 4.527 0.004 0.000 0.300 199 F C 2.129 178.023 175.800 0.155 0.000 1.090 199 F CA 0.706 58.778 58.000 0.120 0.000 1.293 199 F CB -0.982 38.089 39.000 0.120 0.000 1.013 199 F HN 0.041 nan 8.300 nan 0.000 0.486 200 F N 1.053 121.154 119.950 0.252 0.000 2.134 200 F HA -0.157 4.373 4.527 0.006 0.000 0.299 200 F C 2.258 178.137 175.800 0.132 0.000 1.097 200 F CA 1.684 59.794 58.000 0.183 0.000 1.264 200 F CB -0.393 38.710 39.000 0.172 0.000 1.001 200 F HN -0.190 nan 8.300 nan 0.000 0.479 201 K N 0.153 120.622 120.400 0.114 0.000 2.025 201 K HA -0.183 4.140 4.320 0.005 0.000 0.207 201 K C 2.126 178.705 176.600 -0.036 0.000 1.049 201 K CA 1.194 57.487 56.287 0.010 0.000 0.933 201 K CB -0.376 32.185 32.500 0.101 0.000 0.714 201 K HN 0.084 nan 8.250 nan 0.000 0.438 202 K N 1.172 121.594 120.400 0.037 0.000 2.515 202 K HA -0.043 4.280 4.320 0.005 0.000 0.196 202 K C -0.051 176.544 176.600 -0.008 0.000 1.038 202 K CA 0.641 56.951 56.287 0.038 0.000 0.967 202 K CB 0.126 32.690 32.500 0.107 0.000 0.780 202 K HN 0.153 nan 8.250 nan 0.000 0.483 203 A N 0.000 122.779 122.820 -0.068 0.000 2.254 203 A HA 0.000 4.323 4.320 0.005 0.000 0.244 203 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 203 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486