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 3fhg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRSLVQNPK VRARVLERVD EFRLNNLSNE EVWFRELTLC LLTANSSFIS DATA SEQUENCE AYQALNcLGQ KIYYANEEEI RNILKScKYR FYNLKAKYII MAREKVYGRL DATA SEQUENCE KEEIKPLADE DQQLARERLL NIKGIGMQEA SHFLRNVGYF DLAIIDRHII DATA SEQUENCE DFMRRIGAIG ETNVKQLSKS LYISFENILK SIASNLNMSV GILDLFIWYK DATA SEQUENCE ETNTIVK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 2 L N 2.065 123.286 121.223 -0.003 0.000 2.624 2 L HA 0.343 4.683 4.340 -0.001 0.000 0.222 2 L C 2.640 179.494 176.870 -0.027 0.000 1.046 2 L CA 1.442 56.290 54.840 0.013 0.000 0.872 2 L CB -0.343 41.726 42.059 0.016 0.000 1.190 2 L HN 0.516 nan 8.230 nan 0.000 0.487 3 R N -0.487 119.989 120.500 -0.040 0.000 2.139 3 R HA -0.156 4.184 4.340 -0.001 0.000 0.243 3 R C 1.985 178.250 176.300 -0.058 0.000 1.145 3 R CA 1.747 57.809 56.100 -0.062 0.000 0.976 3 R CB -1.301 28.971 30.300 -0.047 0.000 0.866 3 R HN 0.298 nan 8.270 nan 0.000 0.449 4 S N 1.097 116.780 115.700 -0.027 0.000 2.345 4 S HA -0.111 4.358 4.470 -0.001 0.000 0.220 4 S C 2.011 176.609 174.600 -0.004 0.000 1.031 4 S CA 0.948 59.141 58.200 -0.011 0.000 0.996 4 S CB -0.278 62.927 63.200 0.009 0.000 0.882 4 S HN 0.355 nan 8.310 nan 0.000 0.445 5 L N 1.999 123.233 121.223 0.020 0.000 2.021 5 L HA -0.067 4.273 4.340 -0.001 0.000 0.215 5 L C 2.245 179.118 176.870 0.005 0.000 1.074 5 L CA 1.925 56.806 54.840 0.068 0.000 0.760 5 L CB -0.879 41.260 42.059 0.132 0.000 0.889 5 L HN 0.266 nan 8.230 nan 0.000 0.433 6 V N -0.479 119.326 119.914 -0.183 0.000 2.759 6 V HA -0.202 3.917 4.120 -0.001 0.000 0.256 6 V C 2.333 178.304 176.094 -0.205 0.000 1.080 6 V CA 1.394 63.416 62.300 -0.463 0.000 1.101 6 V CB -0.665 30.827 31.823 -0.551 0.000 0.698 6 V HN 0.560 nan 8.190 nan 0.000 0.477 7 Q N -0.637 119.105 119.800 -0.096 0.000 2.408 7 Q HA 0.111 4.450 4.340 -0.001 0.000 0.205 7 Q C 1.078 177.071 176.000 -0.012 0.000 0.919 7 Q CA -0.147 55.627 55.803 -0.049 0.000 0.932 7 Q CB -0.299 28.414 28.738 -0.042 0.000 1.058 7 Q HN 0.585 nan 8.270 nan 0.000 0.517 8 N N 3.464 122.166 118.700 0.004 0.000 2.417 8 N HA -0.045 4.694 4.740 -0.001 0.000 0.272 8 N C -1.599 173.908 175.510 -0.005 0.000 1.304 8 N CA -0.746 52.307 53.050 0.005 0.000 0.906 8 N CB 1.176 39.666 38.487 0.005 0.000 1.135 8 N HN -0.009 nan 8.380 nan 0.000 0.483 9 P HA -0.171 nan 4.420 nan 0.000 0.216 9 P C 0.723 178.000 177.300 -0.037 0.000 1.150 9 P CA 1.469 64.560 63.100 -0.016 0.000 0.837 9 P CB 0.431 32.125 31.700 -0.011 0.000 0.786 10 K N -0.287 120.085 120.400 -0.047 0.000 2.025 10 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 10 K C 2.204 178.712 176.600 -0.153 0.000 1.049 10 K CA 1.289 57.533 56.287 -0.071 0.000 0.933 10 K CB -0.648 31.828 32.500 -0.040 0.000 0.714 10 K HN 0.016 nan 8.250 nan 0.000 0.438 11 V N 1.297 121.070 119.914 -0.234 0.000 2.307 11 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 11 V C 2.223 178.168 176.094 -0.248 0.000 1.045 11 V CA 1.542 63.591 62.300 -0.418 0.000 1.024 11 V CB -0.517 31.003 31.823 -0.504 0.000 0.651 11 V HN 0.255 nan 8.190 nan 0.000 0.449 12 R N 0.255 120.730 120.500 -0.042 0.000 2.091 12 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 12 R C 2.479 178.741 176.300 -0.063 0.000 1.136 12 R CA 1.620 57.742 56.100 0.037 0.000 0.959 12 R CB -0.707 29.639 30.300 0.076 0.000 0.856 12 R HN 0.547 nan 8.270 nan 0.000 0.437 13 A N 1.400 124.174 122.820 -0.076 0.000 1.873 13 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 13 A C 2.128 179.641 177.584 -0.119 0.000 1.193 13 A CA 1.636 53.625 52.037 -0.080 0.000 0.629 13 A CB -0.498 18.463 19.000 -0.065 0.000 0.826 13 A HN 0.271 nan 8.150 nan 0.000 0.447 14 R N -0.832 119.575 120.500 -0.154 0.000 2.081 14 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 14 R C 2.028 178.185 176.300 -0.239 0.000 1.131 14 R CA 1.416 57.408 56.100 -0.179 0.000 0.960 14 R CB -0.691 29.502 30.300 -0.179 0.000 0.856 14 R HN 0.391 nan 8.270 nan 0.000 0.436 15 V N 1.694 121.423 119.914 -0.308 0.000 2.343 15 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 15 V C 2.329 178.263 176.094 -0.266 0.000 1.051 15 V CA 1.644 63.721 62.300 -0.372 0.000 1.036 15 V CB -0.422 31.056 31.823 -0.575 0.000 0.654 15 V HN 0.292 nan 8.190 nan 0.000 0.451 16 L N -0.451 120.666 121.223 -0.175 0.000 2.083 16 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 16 L C 2.563 179.334 176.870 -0.164 0.000 1.083 16 L CA 1.640 56.402 54.840 -0.131 0.000 0.752 16 L CB -0.565 41.449 42.059 -0.075 0.000 0.899 16 L HN 0.410 nan 8.230 nan 0.000 0.433 17 E N -0.502 119.591 120.200 -0.178 0.000 2.051 17 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 17 E C 2.388 178.815 176.600 -0.288 0.000 0.991 17 E CA 0.850 57.140 56.400 -0.184 0.000 0.799 17 E CB 0.031 29.637 29.700 -0.158 0.000 0.748 17 E HN 0.288 nan 8.360 nan 0.000 0.449 18 R N 0.446 120.706 120.500 -0.400 0.000 2.081 18 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 18 R C 2.429 178.159 176.300 -0.951 0.000 1.131 18 R CA 0.795 56.453 56.100 -0.737 0.000 0.960 18 R CB -0.961 28.922 30.300 -0.695 0.000 0.856 18 R HN 0.145 nan 8.270 nan 0.000 0.436 19 V N 1.657 121.258 119.914 -0.522 0.000 2.287 19 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 19 V C 1.770 177.800 176.094 -0.108 0.000 1.053 19 V CA 2.161 64.299 62.300 -0.270 0.000 1.027 19 V CB -0.533 31.192 31.823 -0.163 0.000 0.646 19 V HN 0.199 nan 8.190 nan 0.000 0.447 20 D N -0.301 120.016 120.400 -0.138 0.000 2.104 20 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 20 D C 2.283 178.540 176.300 -0.072 0.000 0.994 20 D CA 1.349 55.310 54.000 -0.064 0.000 0.830 20 D CB -0.183 40.575 40.800 -0.071 0.000 0.959 20 D HN 0.549 nan 8.370 nan 0.000 0.452 21 E N -0.637 119.445 120.200 -0.198 0.000 2.070 21 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 21 E C 1.991 178.597 176.600 0.011 0.000 1.004 21 E CA 0.810 57.116 56.400 -0.156 0.000 0.805 21 E CB -0.166 29.351 29.700 -0.305 0.000 0.744 21 E HN 0.292 nan 8.360 nan 0.000 0.451 22 F N 0.799 120.770 119.950 0.036 0.000 2.146 22 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 22 F C 2.328 178.128 175.800 -0.001 0.000 1.096 22 F CA 0.951 58.978 58.000 0.045 0.000 1.275 22 F CB -0.723 38.410 39.000 0.221 0.000 1.008 22 F HN -0.096 nan 8.300 nan 0.000 0.480 23 R N -0.230 120.404 120.500 0.223 0.000 2.092 23 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 23 R C 2.155 178.485 176.300 0.051 0.000 1.119 23 R CA 1.077 57.221 56.100 0.075 0.000 0.970 23 R CB -0.801 29.550 30.300 0.085 0.000 0.864 23 R HN 0.217 nan 8.270 nan 0.000 0.440 24 L N 1.541 122.804 121.223 0.067 0.000 2.083 24 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 24 L C 1.428 178.360 176.870 0.102 0.000 1.083 24 L CA 1.787 56.668 54.840 0.069 0.000 0.752 24 L CB -0.576 41.517 42.059 0.056 0.000 0.899 24 L HN 0.061 nan 8.230 nan 0.000 0.433 25 N N 0.301 119.064 118.700 0.105 0.000 2.104 25 N HA -0.245 4.494 4.740 -0.001 0.000 0.190 25 N C 1.750 177.373 175.510 0.189 0.000 1.024 25 N CA 1.457 54.571 53.050 0.107 0.000 0.853 25 N CB -0.773 37.719 38.487 0.008 0.000 1.008 25 N HN 0.526 nan 8.380 nan 0.000 0.424 26 N N 0.778 119.537 118.700 0.099 0.000 2.205 26 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 26 N C 0.977 176.688 175.510 0.335 0.000 1.015 26 N CA 0.710 53.897 53.050 0.228 0.000 0.862 26 N CB 0.039 38.488 38.487 -0.063 0.000 0.986 26 N HN 0.260 nan 8.380 nan 0.000 0.429 27 L N 0.126 121.468 121.223 0.199 0.000 2.607 27 L HA 0.185 4.525 4.340 -0.001 0.000 0.228 27 L C 0.627 177.583 176.870 0.143 0.000 1.123 27 L CA -0.258 54.663 54.840 0.136 0.000 0.890 27 L CB 0.362 42.468 42.059 0.079 0.000 1.103 27 L HN -0.081 nan 8.230 nan 0.000 0.468 28 S N 0.162 116.005 115.700 0.238 0.000 2.693 28 S HA 0.281 4.750 4.470 -0.001 0.000 0.276 28 S C 0.040 174.749 174.600 0.182 0.000 1.192 28 S CA -0.810 57.518 58.200 0.213 0.000 0.994 28 S CB 1.062 64.413 63.200 0.252 0.000 1.012 28 S HN 0.352 nan 8.310 nan 0.000 0.550 29 N N 0.746 119.525 118.700 0.131 0.000 2.317 29 N HA 0.069 4.808 4.740 -0.001 0.000 0.245 29 N C 0.732 176.302 175.510 0.100 0.000 1.294 29 N CA -0.400 52.680 53.050 0.049 0.000 0.924 29 N CB 0.060 38.568 38.487 0.035 0.000 1.186 29 N HN 0.624 nan 8.380 nan 0.000 0.495 30 E N -0.175 120.018 120.200 -0.013 0.000 2.147 30 E HA -0.287 4.063 4.350 -0.001 0.000 0.199 30 E C 1.067 177.835 176.600 0.281 0.000 1.005 30 E CA 1.762 58.177 56.400 0.025 0.000 0.810 30 E CB -0.229 29.364 29.700 -0.178 0.000 0.736 30 E HN 0.706 nan 8.360 nan 0.000 0.460 31 E N -0.655 119.697 120.200 0.254 0.000 2.077 31 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 31 E C 2.128 179.051 176.600 0.539 0.000 0.989 31 E CA 1.344 57.965 56.400 0.369 0.000 0.800 31 E CB -0.164 29.529 29.700 -0.013 0.000 0.746 31 E HN 0.163 nan 8.360 nan 0.000 0.452 32 V N -0.378 119.792 119.914 0.426 0.000 2.358 32 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 32 V C 1.638 178.026 176.094 0.491 0.000 1.047 32 V CA 1.473 64.025 62.300 0.421 0.000 1.035 32 V CB -0.500 31.535 31.823 0.353 0.000 0.658 32 V HN 0.382 nan 8.190 nan 0.000 0.452 33 W N -0.606 120.867 121.300 0.289 0.000 2.358 33 W HA -0.126 4.533 4.660 -0.001 0.000 0.303 33 W C 2.354 179.154 176.519 0.470 0.000 1.208 33 W CA 1.095 58.659 57.345 0.365 0.000 1.274 33 W CB -0.984 28.683 29.460 0.345 0.000 1.138 33 W HN 0.288 nan 8.180 nan 0.000 0.515 34 F N 1.091 121.368 119.950 0.545 0.000 2.234 34 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 34 F C 2.581 178.553 175.800 0.286 0.000 1.087 34 F CA 1.796 60.045 58.000 0.415 0.000 1.340 34 F CB -0.503 38.841 39.000 0.574 0.000 1.031 34 F HN -0.226 nan 8.300 nan 0.000 0.500 35 R N 0.320 121.019 120.500 0.332 0.000 2.081 35 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 35 R C 2.038 178.339 176.300 0.002 0.000 1.131 35 R CA 1.708 57.868 56.100 0.100 0.000 0.960 35 R CB -0.289 30.158 30.300 0.244 0.000 0.856 35 R HN 0.194 nan 8.270 nan 0.000 0.436 36 E N 0.854 121.119 120.200 0.108 0.000 2.106 36 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 36 E C 1.951 178.611 176.600 0.099 0.000 0.984 36 E CA 0.723 57.166 56.400 0.071 0.000 0.806 36 E CB -0.328 29.358 29.700 -0.022 0.000 0.750 36 E HN 0.253 nan 8.360 nan 0.000 0.458 37 L N 1.119 122.402 121.223 0.099 0.000 2.046 37 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 37 L C 2.140 178.804 176.870 -0.343 0.000 1.077 37 L CA 1.848 56.534 54.840 -0.257 0.000 0.747 37 L CB -0.866 40.864 42.059 -0.548 0.000 0.896 37 L HN 0.021 nan 8.230 nan 0.000 0.432 38 T N -0.187 114.078 114.554 -0.481 0.000 2.788 38 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 38 T C 1.789 176.345 174.700 -0.240 0.000 1.044 38 T CA 1.598 63.436 62.100 -0.436 0.000 1.139 38 T CB -0.383 68.172 68.868 -0.521 0.000 0.867 38 T HN 0.319 nan 8.240 nan 0.000 0.454 39 L N 0.898 122.019 121.223 -0.169 0.000 2.046 39 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 39 L C 2.410 179.246 176.870 -0.058 0.000 1.077 39 L CA 1.602 56.392 54.840 -0.082 0.000 0.747 39 L CB -0.913 41.146 42.059 -0.001 0.000 0.896 39 L HN 0.293 nan 8.230 nan 0.000 0.432 40 C N -0.764 118.462 119.300 -0.123 0.000 2.440 40 C HA -0.099 4.360 4.460 -0.001 0.000 0.278 40 C C 2.734 177.710 174.990 -0.024 0.000 1.295 40 C CA 0.651 59.617 59.018 -0.088 0.000 1.738 40 C CB -1.094 26.557 27.740 -0.148 0.000 1.987 40 C HN 0.578 nan 8.230 nan 0.000 0.492 41 L N 0.238 121.412 121.223 -0.081 0.000 2.083 41 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 41 L C 2.435 179.321 176.870 0.027 0.000 1.083 41 L CA 1.372 56.186 54.840 -0.043 0.000 0.752 41 L CB -0.486 41.534 42.059 -0.064 0.000 0.899 41 L HN 0.381 nan 8.230 nan 0.000 0.433 42 L N -0.660 120.556 121.223 -0.013 0.000 2.291 42 L HA -0.119 4.221 4.340 -0.001 0.000 0.214 42 L C 2.645 179.611 176.870 0.160 0.000 1.120 42 L CA 1.396 56.245 54.840 0.014 0.000 0.799 42 L CB -0.771 41.169 42.059 -0.198 0.000 0.925 42 L HN 0.433 nan 8.230 nan 0.000 0.446 43 T N -2.390 112.237 114.554 0.121 0.000 3.023 43 T HA 0.137 4.486 4.350 -0.001 0.000 0.266 43 T C 1.063 175.813 174.700 0.084 0.000 1.093 43 T CA 0.287 62.470 62.100 0.140 0.000 1.129 43 T CB -0.276 68.712 68.868 0.199 0.000 0.899 43 T HN 0.206 nan 8.240 nan 0.000 0.491 44 A N 2.446 125.300 122.820 0.057 0.000 2.566 44 A HA 0.260 4.579 4.320 -0.001 0.000 0.245 44 A C 0.932 178.438 177.584 -0.130 0.000 1.056 44 A CA -0.046 51.980 52.037 -0.018 0.000 0.757 44 A CB -0.652 18.333 19.000 -0.025 0.000 0.979 44 A HN 0.548 nan 8.150 nan 0.000 0.508 45 N N 0.286 118.910 118.700 -0.127 0.000 2.708 45 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 45 N C -0.179 175.285 175.510 -0.077 0.000 1.123 45 N CA 1.641 54.582 53.050 -0.181 0.000 0.739 45 N CB -1.324 36.889 38.487 -0.457 0.000 1.113 45 N HN 0.686 nan 8.380 nan 0.000 0.561 46 S N -1.164 114.541 115.700 0.008 0.000 2.667 46 S HA 0.657 5.126 4.470 -0.001 0.000 0.292 46 S C 0.231 174.854 174.600 0.038 0.000 1.126 46 S CA -0.484 57.776 58.200 0.100 0.000 0.881 46 S CB 2.420 65.749 63.200 0.216 0.000 1.132 46 S HN 0.311 nan 8.310 nan 0.000 0.492 47 S N 0.194 115.915 115.700 0.036 0.000 2.681 47 S HA 0.484 4.953 4.470 -0.001 0.000 0.270 47 S C 0.728 175.337 174.600 0.015 0.000 1.209 47 S CA -0.653 57.530 58.200 -0.028 0.000 0.988 47 S CB 0.070 63.264 63.200 -0.011 0.000 1.006 47 S HN 0.694 nan 8.310 nan 0.000 0.558 48 F N 0.508 120.356 119.950 -0.170 0.000 2.146 48 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 48 F C 1.892 177.706 175.800 0.024 0.000 1.096 48 F CA 1.275 59.214 58.000 -0.101 0.000 1.275 48 F CB -0.259 38.626 39.000 -0.192 0.000 1.008 48 F HN 0.568 nan 8.300 nan 0.000 0.480 49 I N -0.253 120.211 120.570 -0.177 0.000 2.208 49 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 49 I C 2.462 178.507 176.117 -0.119 0.000 1.097 49 I CA 1.559 62.738 61.300 -0.201 0.000 1.363 49 I CB -0.706 37.270 38.000 -0.040 0.000 1.051 49 I HN 0.150 nan 8.210 nan 0.000 0.413 50 S N 0.571 116.259 115.700 -0.020 0.000 2.356 50 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 50 S C 2.246 176.914 174.600 0.115 0.000 1.032 50 S CA 1.351 59.604 58.200 0.089 0.000 1.005 50 S CB -0.332 62.959 63.200 0.151 0.000 0.867 50 S HN 0.550 nan 8.310 nan 0.000 0.449 51 A N 0.374 123.234 122.820 0.066 0.000 1.877 51 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 51 A C 1.989 179.474 177.584 -0.165 0.000 1.186 51 A CA 1.661 53.693 52.037 -0.009 0.000 0.620 51 A CB -0.981 18.052 19.000 0.054 0.000 0.822 51 A HN 0.593 nan 8.150 nan 0.000 0.443 52 Y N 0.549 120.605 120.300 -0.407 0.000 2.242 52 Y HA -0.205 4.344 4.550 -0.001 0.000 0.291 52 Y C 2.532 178.285 175.900 -0.245 0.000 1.137 52 Y CA 2.162 60.012 58.100 -0.417 0.000 1.181 52 Y CB -0.329 37.657 38.460 -0.789 0.000 0.989 52 Y HN 0.443 nan 8.280 nan 0.000 0.527 53 Q N -0.318 119.368 119.800 -0.189 0.000 2.084 53 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 53 Q C 2.525 178.391 176.000 -0.222 0.000 0.978 53 Q CA 1.421 57.126 55.803 -0.162 0.000 0.844 53 Q CB -0.379 28.335 28.738 -0.039 0.000 0.898 53 Q HN 0.603 nan 8.270 nan 0.000 0.426 54 A N 0.856 123.551 122.820 -0.208 0.000 1.902 54 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 54 A C 2.056 179.451 177.584 -0.316 0.000 1.181 54 A CA 1.181 53.059 52.037 -0.265 0.000 0.623 54 A CB -0.644 18.071 19.000 -0.475 0.000 0.818 54 A HN 0.331 nan 8.150 nan 0.000 0.443 55 L N 0.396 121.395 121.223 -0.373 0.000 2.017 55 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 55 L C 2.113 178.761 176.870 -0.371 0.000 1.073 55 L CA 2.534 57.155 54.840 -0.365 0.000 0.745 55 L CB -0.723 41.110 42.059 -0.376 0.000 0.894 55 L HN 0.511 nan 8.230 nan 0.000 0.432 56 N N -1.415 116.978 118.700 -0.512 0.000 2.120 56 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 56 N C 1.929 177.308 175.510 -0.217 0.000 1.024 56 N CA 1.905 54.718 53.050 -0.395 0.000 0.852 56 N CB -0.495 37.712 38.487 -0.466 0.000 1.003 56 N HN 0.479 nan 8.380 nan 0.000 0.424 57 c N -0.155 118.324 118.600 -0.202 0.000 2.429 57 c HA 0.004 4.573 4.570 -0.001 0.000 0.277 57 c C 2.655 176.666 174.090 -0.133 0.000 1.262 57 c CA 0.356 56.603 56.329 -0.136 0.000 1.733 57 c CB -1.282 41.155 42.510 -0.122 0.000 2.010 57 c HN 0.497 nan 8.230 nan 0.000 0.483 58 L N 0.039 121.160 121.223 -0.170 0.000 2.072 58 L HA 0.119 4.459 4.340 -0.001 0.000 0.205 58 L C 2.016 178.796 176.870 -0.150 0.000 1.079 58 L CA 1.267 56.004 54.840 -0.172 0.000 0.752 58 L CB -1.267 40.666 42.059 -0.211 0.000 0.906 58 L HN 0.619 nan 8.230 nan 0.000 0.436 59 G N -0.272 108.443 108.800 -0.140 0.000 2.596 59 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.295 59 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.295 59 G C 0.597 175.468 174.900 -0.048 0.000 1.240 59 G CA 0.458 45.516 45.100 -0.070 0.000 0.985 59 G HN 0.277 nan 8.290 nan 0.000 0.555 60 Q N 0.402 120.244 119.800 0.072 0.000 2.437 60 Q HA 0.026 4.366 4.340 -0.001 0.000 0.210 60 Q C 2.480 178.511 176.000 0.052 0.000 0.972 60 Q CA 1.375 57.319 55.803 0.235 0.000 0.903 60 Q CB -0.138 28.812 28.738 0.353 0.000 0.967 60 Q HN 0.744 nan 8.270 nan 0.000 0.486 61 K N 0.838 121.103 120.400 -0.226 0.000 2.362 61 K HA -0.049 4.270 4.320 -0.001 0.000 0.200 61 K C 2.060 178.334 176.600 -0.544 0.000 1.046 61 K CA 0.625 56.516 56.287 -0.660 0.000 0.952 61 K CB -0.271 31.948 32.500 -0.467 0.000 0.753 61 K HN 0.361 nan 8.250 nan 0.000 0.466 62 I N -2.443 117.877 120.570 -0.416 0.000 2.567 62 I HA -0.242 3.928 4.170 -0.001 0.000 0.257 62 I C 1.287 177.195 176.117 -0.348 0.000 1.184 62 I CA 1.323 62.405 61.300 -0.363 0.000 1.451 62 I CB -0.446 37.316 38.000 -0.396 0.000 1.089 62 I HN -0.020 nan 8.210 nan 0.000 0.441 63 Y N 0.922 121.142 120.300 -0.133 0.000 2.420 63 Y HA -0.044 4.505 4.550 -0.002 0.000 0.292 63 Y C 1.944 177.735 175.900 -0.182 0.000 1.119 63 Y CA 1.134 59.096 58.100 -0.231 0.000 1.229 63 Y CB -0.471 37.925 38.460 -0.107 0.000 1.026 63 Y HN 0.493 nan 8.280 nan 0.000 0.554 64 Y N -3.495 116.792 120.300 -0.022 0.000 2.438 64 Y HA 0.710 5.260 4.550 -0.002 0.000 0.274 64 Y C 0.892 176.773 175.900 -0.032 0.000 1.085 64 Y CA -0.920 57.156 58.100 -0.040 0.000 1.199 64 Y CB -0.600 37.853 38.460 -0.012 0.000 1.317 64 Y HN -0.175 nan 8.280 nan 0.000 0.545 65 A N 3.342 125.880 122.820 -0.470 0.000 2.466 65 A HA 0.195 4.514 4.320 -0.001 0.000 0.238 65 A C 0.514 178.044 177.584 -0.091 0.000 1.074 65 A CA 0.116 52.012 52.037 -0.236 0.000 0.774 65 A CB -0.274 18.531 19.000 -0.325 0.000 1.015 65 A HN 0.707 nan 8.150 nan 0.000 0.498 66 N N 0.106 118.785 118.700 -0.035 0.000 2.413 66 N HA 0.089 4.828 4.740 -0.001 0.000 0.266 66 N C 0.672 176.169 175.510 -0.021 0.000 1.238 66 N CA -0.058 52.984 53.050 -0.014 0.000 0.972 66 N CB 0.863 39.354 38.487 0.006 0.000 1.210 66 N HN 0.798 nan 8.380 nan 0.000 0.547 67 E N 0.194 120.391 120.200 -0.006 0.000 2.070 67 E HA -0.319 4.030 4.350 -0.001 0.000 0.197 67 E C 1.611 178.212 176.600 0.002 0.000 1.004 67 E CA 1.539 57.939 56.400 0.000 0.000 0.805 67 E CB -0.045 29.661 29.700 0.010 0.000 0.744 67 E HN 0.759 nan 8.360 nan 0.000 0.451 68 E N 0.095 120.297 120.200 0.003 0.000 2.085 68 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 68 E C 1.876 178.471 176.600 -0.008 0.000 0.994 68 E CA 1.544 57.947 56.400 0.005 0.000 0.801 68 E CB 0.038 29.741 29.700 0.005 0.000 0.743 68 E HN 0.364 nan 8.360 nan 0.000 0.453 69 E N 0.157 120.345 120.200 -0.019 0.000 2.106 69 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 69 E C 2.215 178.782 176.600 -0.054 0.000 0.984 69 E CA 0.947 57.326 56.400 -0.036 0.000 0.806 69 E CB -0.029 29.648 29.700 -0.040 0.000 0.750 69 E HN 0.373 nan 8.360 nan 0.000 0.458 70 I N 0.780 121.316 120.570 -0.057 0.000 2.353 70 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 70 I C 2.716 178.817 176.117 -0.027 0.000 1.119 70 I CA 0.797 62.057 61.300 -0.066 0.000 1.417 70 I CB -0.135 37.824 38.000 -0.068 0.000 1.078 70 I HN 0.018 nan 8.210 nan 0.000 0.421 71 R N 1.117 121.624 120.500 0.012 0.000 2.081 71 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 71 R C 2.068 178.366 176.300 -0.004 0.000 1.131 71 R CA 1.701 57.847 56.100 0.077 0.000 0.960 71 R CB -0.106 30.263 30.300 0.116 0.000 0.856 71 R HN 0.340 nan 8.270 nan 0.000 0.436 72 N N 0.627 119.301 118.700 -0.044 0.000 2.166 72 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 72 N C 1.815 177.261 175.510 -0.107 0.000 1.019 72 N CA 1.320 54.313 53.050 -0.095 0.000 0.856 72 N CB -0.132 38.315 38.487 -0.067 0.000 0.993 72 N HN 0.328 nan 8.380 nan 0.000 0.426 73 I N 0.753 121.274 120.570 -0.081 0.000 2.252 73 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 73 I C 2.027 178.096 176.117 -0.080 0.000 1.102 73 I CA 0.738 61.987 61.300 -0.084 0.000 1.385 73 I CB -0.202 37.744 38.000 -0.090 0.000 1.064 73 I HN 0.042 nan 8.210 nan 0.000 0.414 74 L N 0.659 121.850 121.223 -0.053 0.000 2.083 74 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 74 L C 2.638 179.512 176.870 0.007 0.000 1.083 74 L CA 1.415 56.266 54.840 0.017 0.000 0.752 74 L CB -0.545 41.587 42.059 0.122 0.000 0.899 74 L HN 0.227 nan 8.230 nan 0.000 0.433 75 K N 0.254 120.533 120.400 -0.202 0.000 2.057 75 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 75 K C 2.293 178.742 176.600 -0.253 0.000 1.049 75 K CA 1.750 57.730 56.287 -0.512 0.000 0.931 75 K CB -0.019 31.955 32.500 -0.876 0.000 0.714 75 K HN 0.345 nan 8.250 nan 0.000 0.440 76 S N -0.414 115.184 115.700 -0.171 0.000 2.453 76 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 76 S C 2.069 176.627 174.600 -0.070 0.000 1.005 76 S CA 0.860 58.993 58.200 -0.111 0.000 0.949 76 S CB -0.501 62.643 63.200 -0.092 0.000 0.774 76 S HN 0.460 nan 8.310 nan 0.000 0.510 77 c N 0.916 119.486 118.600 -0.051 0.000 2.626 77 c HA 0.414 4.983 4.570 -0.001 0.000 0.266 77 c C 0.835 174.933 174.090 0.014 0.000 1.317 77 c CA -0.084 56.232 56.329 -0.021 0.000 1.716 77 c CB -1.730 40.766 42.510 -0.023 0.000 1.819 77 c HN 0.618 nan 8.230 nan 0.000 0.578 78 K N -1.540 118.863 120.400 0.004 0.000 3.391 78 K HA -0.246 4.074 4.320 -0.001 0.000 0.307 78 K C -0.245 176.391 176.600 0.060 0.000 1.304 78 K CA 0.742 57.035 56.287 0.010 0.000 0.904 78 K CB -2.644 29.853 32.500 -0.005 0.000 1.293 78 K HN 0.765 nan 8.250 nan 0.000 0.470 79 Y N 1.213 121.512 120.300 -0.003 0.000 2.436 79 Y HA 0.120 4.670 4.550 -0.001 0.000 0.343 79 Y C 1.361 177.312 175.900 0.086 0.000 1.008 79 Y CA -0.251 57.872 58.100 0.038 0.000 1.241 79 Y CB 0.443 38.937 38.460 0.056 0.000 1.153 79 Y HN 0.037 nan 8.280 nan 0.000 0.521 80 R N 3.552 123.752 120.500 -0.501 0.000 2.152 80 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 80 R C 0.066 175.898 176.300 -0.780 0.000 1.117 80 R CA 1.152 56.902 56.100 -0.583 0.000 0.981 80 R CB -0.083 29.719 30.300 -0.829 0.000 0.870 80 R HN 0.579 nan 8.270 nan 0.000 0.451 81 F N 0.442 120.062 119.950 -0.551 0.000 2.916 81 F HA 0.121 4.648 4.527 -0.001 0.000 0.294 81 F C 1.028 176.861 175.800 0.055 0.000 1.189 81 F CA -1.070 56.768 58.000 -0.269 0.000 1.369 81 F CB -0.487 38.402 39.000 -0.185 0.000 0.961 81 F HN 0.057 nan 8.300 nan 0.000 0.508 82 Y N -1.380 119.058 120.300 0.230 0.000 2.207 82 Y HA -0.205 4.344 4.550 -0.001 0.000 0.287 82 Y C 1.926 177.891 175.900 0.107 0.000 1.156 82 Y CA 1.202 59.443 58.100 0.234 0.000 1.182 82 Y CB -0.937 37.602 38.460 0.132 0.000 0.979 82 Y HN 0.027 nan 8.280 nan 0.000 0.521 83 N N 0.918 119.449 118.700 -0.282 0.000 2.062 83 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 83 N C 1.810 177.261 175.510 -0.099 0.000 1.042 83 N CA 1.656 54.625 53.050 -0.136 0.000 0.845 83 N CB -0.544 37.781 38.487 -0.270 0.000 1.024 83 N HN 0.404 nan 8.380 nan 0.000 0.424 84 L N 1.950 123.089 121.223 -0.142 0.000 2.109 84 L HA -0.010 4.329 4.340 -0.001 0.000 0.207 84 L C 1.816 178.508 176.870 -0.295 0.000 1.086 84 L CA 1.612 56.285 54.840 -0.278 0.000 0.760 84 L CB -0.411 41.465 42.059 -0.306 0.000 0.910 84 L HN -0.102 nan 8.230 nan 0.000 0.437 85 K N 0.203 120.586 120.400 -0.029 0.000 2.097 85 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 85 K C 2.153 178.781 176.600 0.045 0.000 1.049 85 K CA 1.329 57.665 56.287 0.081 0.000 0.933 85 K CB -0.995 31.635 32.500 0.217 0.000 0.717 85 K HN 0.435 nan 8.250 nan 0.000 0.442 86 A N 1.757 124.598 122.820 0.035 0.000 1.883 86 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 86 A C 2.240 179.835 177.584 0.019 0.000 1.186 86 A CA 2.287 54.339 52.037 0.025 0.000 0.624 86 A CB -0.411 18.616 19.000 0.044 0.000 0.822 86 A HN 0.271 nan 8.150 nan 0.000 0.444 87 K N -1.286 119.098 120.400 -0.026 0.000 2.057 87 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 87 K C 1.710 178.365 176.600 0.090 0.000 1.049 87 K CA 1.658 57.934 56.287 -0.018 0.000 0.931 87 K CB -0.579 31.855 32.500 -0.110 0.000 0.714 87 K HN 0.451 nan 8.250 nan 0.000 0.440 88 Y N 0.637 120.947 120.300 0.017 0.000 2.242 88 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 88 Y C 2.052 177.962 175.900 0.018 0.000 1.137 88 Y CA 0.661 58.767 58.100 0.009 0.000 1.181 88 Y CB -0.390 38.066 38.460 -0.006 0.000 0.989 88 Y HN 0.030 nan 8.280 nan 0.000 0.527 89 I N -0.921 119.757 120.570 0.180 0.000 2.226 89 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 89 I C 2.033 178.261 176.117 0.185 0.000 1.100 89 I CA 0.894 62.270 61.300 0.126 0.000 1.374 89 I CB -0.309 37.715 38.000 0.040 0.000 1.057 89 I HN 0.103 nan 8.210 nan 0.000 0.413 90 I N 0.376 121.020 120.570 0.122 0.000 2.252 90 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 90 I C 2.555 178.737 176.117 0.108 0.000 1.102 90 I CA 1.861 63.217 61.300 0.093 0.000 1.385 90 I CB -0.837 37.196 38.000 0.054 0.000 1.064 90 I HN 0.279 nan 8.210 nan 0.000 0.414 91 M N 0.111 119.787 119.600 0.127 0.000 2.229 91 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 91 M C 2.400 178.773 176.300 0.120 0.000 1.063 91 M CA 1.699 57.069 55.300 0.116 0.000 1.114 91 M CB -0.383 32.299 32.600 0.138 0.000 1.387 91 M HN 0.215 nan 8.290 nan 0.000 0.420 92 A N 0.306 123.224 122.820 0.163 0.000 1.898 92 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 92 A C 2.155 179.913 177.584 0.290 0.000 1.181 92 A CA 1.584 53.744 52.037 0.205 0.000 0.620 92 A CB -0.646 18.480 19.000 0.210 0.000 0.819 92 A HN 0.415 nan 8.150 nan 0.000 0.442 93 R N -0.438 120.232 120.500 0.285 0.000 2.083 93 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 93 R C 2.044 178.357 176.300 0.023 0.000 1.137 93 R CA 1.689 57.778 56.100 -0.019 0.000 0.951 93 R CB -0.210 30.014 30.300 -0.127 0.000 0.851 93 R HN 0.462 nan 8.270 nan 0.000 0.434 94 E N 0.409 120.639 120.200 0.050 0.000 2.118 94 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 94 E C 1.778 178.407 176.600 0.050 0.000 0.992 94 E CA 1.210 57.636 56.400 0.044 0.000 0.804 94 E CB -0.066 29.660 29.700 0.043 0.000 0.741 94 E HN 0.354 nan 8.360 nan 0.000 0.458 95 K N 0.652 121.089 120.400 0.063 0.000 2.137 95 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 95 K C 1.888 178.517 176.600 0.048 0.000 1.052 95 K CA 1.301 57.617 56.287 0.049 0.000 0.961 95 K CB 0.431 32.958 32.500 0.045 0.000 0.741 95 K HN 0.123 nan 8.250 nan 0.000 0.452 96 V N -2.436 117.526 119.914 0.080 0.000 3.451 96 V HA 0.214 4.333 4.120 -0.001 0.000 0.288 96 V C 0.200 176.323 176.094 0.050 0.000 1.502 96 V CA -0.737 61.606 62.300 0.071 0.000 1.026 96 V CB -0.704 31.179 31.823 0.099 0.000 0.840 96 V HN 0.137 nan 8.190 nan 0.000 0.437 97 Y N 3.099 123.349 120.300 -0.084 0.000 2.721 97 Y HA 0.469 5.019 4.550 -0.000 0.000 0.329 97 Y C 1.408 177.255 175.900 -0.089 0.000 1.211 97 Y CA 1.446 59.426 58.100 -0.200 0.000 1.512 97 Y CB 0.540 38.711 38.460 -0.482 0.000 1.249 97 Y HN 0.571 nan 8.280 nan 0.000 0.549 98 G N 4.775 112.968 108.800 -1.010 0.000 2.213 98 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.236 98 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.236 98 G C 0.667 175.379 174.900 -0.313 0.000 0.991 98 G CA 0.350 45.057 45.100 -0.656 0.000 0.629 98 G HN 0.893 nan 8.290 nan 0.000 0.517 99 R N -0.738 119.634 120.500 -0.213 0.000 2.518 99 R HA 0.537 4.877 4.340 -0.001 0.000 0.419 99 R C 1.542 177.801 176.300 -0.068 0.000 0.902 99 R CA 0.269 56.293 56.100 -0.127 0.000 1.146 99 R CB -0.392 29.857 30.300 -0.086 0.000 1.652 99 R HN 0.366 nan 8.270 nan 0.000 0.555 100 L N 1.997 123.202 121.223 -0.030 0.000 1.988 100 L HA 0.052 4.391 4.340 -0.001 0.000 0.207 100 L C 2.291 179.213 176.870 0.086 0.000 1.071 100 L CA 1.954 56.858 54.840 0.107 0.000 0.744 100 L CB -0.401 41.819 42.059 0.268 0.000 0.893 100 L HN 0.265 nan 8.230 nan 0.000 0.433 101 K N -0.527 119.800 120.400 -0.122 0.000 2.057 101 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 101 K C 2.129 178.493 176.600 -0.394 0.000 1.049 101 K CA 1.743 57.620 56.287 -0.683 0.000 0.931 101 K CB -0.239 31.520 32.500 -1.236 0.000 0.714 101 K HN 0.507 nan 8.250 nan 0.000 0.440 102 E N 0.480 120.528 120.200 -0.254 0.000 2.086 102 E HA -0.257 4.092 4.350 -0.001 0.000 0.200 102 E C 1.552 178.092 176.600 -0.101 0.000 1.012 102 E CA 2.029 58.329 56.400 -0.166 0.000 0.812 102 E CB 0.099 29.721 29.700 -0.129 0.000 0.743 102 E HN 0.442 nan 8.360 nan 0.000 0.453 103 E N -0.564 119.601 120.200 -0.059 0.000 2.190 103 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 103 E C 2.093 178.702 176.600 0.015 0.000 0.978 103 E CA 0.250 56.639 56.400 -0.019 0.000 0.839 103 E CB 0.228 29.925 29.700 -0.006 0.000 0.787 103 E HN 0.304 nan 8.360 nan 0.000 0.473 104 I N 1.550 122.163 120.570 0.071 0.000 2.333 104 I HA -0.147 4.022 4.170 -0.001 0.000 0.246 104 I C 2.395 178.603 176.117 0.152 0.000 1.106 104 I CA 1.081 62.476 61.300 0.159 0.000 1.411 104 I CB -0.752 37.475 38.000 0.378 0.000 1.082 104 I HN 0.029 nan 8.210 nan 0.000 0.420 105 K N 1.864 122.348 120.400 0.140 0.000 2.009 105 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 105 K C -0.530 176.130 176.600 0.100 0.000 1.049 105 K CA 1.966 58.373 56.287 0.200 0.000 0.929 105 K CB -0.947 31.573 32.500 0.033 0.000 0.714 105 K HN 0.155 nan 8.250 nan 0.000 0.440 106 P HA -0.188 nan 4.420 nan 0.000 0.216 106 P C 1.509 178.812 177.300 0.005 0.000 1.150 106 P CA 1.052 64.163 63.100 0.019 0.000 0.837 106 P CB -0.004 31.694 31.700 -0.004 0.000 0.786 107 L N 0.261 121.478 121.223 -0.010 0.000 2.044 107 L HA 0.035 4.374 4.340 -0.001 0.000 0.205 107 L C 2.575 179.395 176.870 -0.085 0.000 1.075 107 L CA 1.992 56.812 54.840 -0.033 0.000 0.747 107 L CB -1.618 40.426 42.059 -0.025 0.000 0.903 107 L HN -0.099 nan 8.230 nan 0.000 0.435 108 A N -1.049 121.668 122.820 -0.172 0.000 1.969 108 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 108 A C 1.936 179.345 177.584 -0.291 0.000 1.169 108 A CA 1.636 53.404 52.037 -0.449 0.000 0.635 108 A CB -0.704 17.639 19.000 -1.094 0.000 0.810 108 A HN 0.525 nan 8.150 nan 0.000 0.445 109 D N -0.010 120.367 120.400 -0.037 0.000 2.178 109 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 109 D C 1.996 178.330 176.300 0.057 0.000 0.980 109 D CA 1.643 55.718 54.000 0.125 0.000 0.842 109 D CB -0.170 40.709 40.800 0.132 0.000 0.948 109 D HN 0.909 nan 8.370 nan 0.000 0.472 110 E N -0.420 119.786 120.200 0.010 0.000 2.127 110 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 110 E C 0.320 176.918 176.600 -0.003 0.000 0.964 110 E CA 0.323 56.727 56.400 0.008 0.000 0.832 110 E CB 0.536 30.238 29.700 0.002 0.000 0.790 110 E HN -0.119 nan 8.360 nan 0.000 0.465 111 D N 0.136 120.517 120.400 -0.031 0.000 2.478 111 D HA 0.078 4.717 4.640 -0.001 0.000 0.240 111 D C 0.082 176.342 176.300 -0.067 0.000 1.364 111 D CA -0.195 53.787 54.000 -0.030 0.000 0.987 111 D CB 1.638 42.427 40.800 -0.019 0.000 1.328 111 D HN 0.058 nan 8.370 nan 0.000 0.584 112 Q N 1.265 121.028 119.800 -0.062 0.000 2.170 112 Q HA -0.200 4.139 4.340 -0.001 0.000 0.203 112 Q C 1.372 177.343 176.000 -0.047 0.000 0.976 112 Q CA 1.292 57.040 55.803 -0.092 0.000 0.858 112 Q CB 0.329 29.055 28.738 -0.019 0.000 0.907 112 Q HN 0.376 nan 8.270 nan 0.000 0.433 113 Q N 0.240 120.031 119.800 -0.015 0.000 2.079 113 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 113 Q C 1.771 177.761 176.000 -0.018 0.000 0.974 113 Q CA 1.143 56.944 55.803 -0.003 0.000 0.840 113 Q CB 0.007 28.751 28.738 0.011 0.000 0.898 113 Q HN 0.253 nan 8.270 nan 0.000 0.430 114 L N -0.426 120.782 121.223 -0.025 0.000 2.109 114 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 114 L C 2.163 179.013 176.870 -0.033 0.000 1.086 114 L CA 1.579 56.404 54.840 -0.026 0.000 0.760 114 L CB -1.728 40.317 42.059 -0.023 0.000 0.910 114 L HN 0.301 nan 8.230 nan 0.000 0.437 115 A N 0.027 122.815 122.820 -0.053 0.000 1.902 115 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 115 A C 2.494 180.064 177.584 -0.023 0.000 1.181 115 A CA 1.731 53.737 52.037 -0.051 0.000 0.623 115 A CB -0.551 18.373 19.000 -0.127 0.000 0.818 115 A HN 0.357 nan 8.150 nan 0.000 0.443 116 R N -0.620 119.863 120.500 -0.028 0.000 2.091 116 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 116 R C 2.067 178.346 176.300 -0.034 0.000 1.136 116 R CA 1.639 57.728 56.100 -0.018 0.000 0.959 116 R CB -0.218 30.067 30.300 -0.025 0.000 0.856 116 R HN 0.448 nan 8.270 nan 0.000 0.437 117 E N 0.460 120.639 120.200 -0.035 0.000 2.077 117 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 117 E C 1.961 178.541 176.600 -0.032 0.000 0.989 117 E CA 1.058 57.436 56.400 -0.037 0.000 0.800 117 E CB -0.077 29.606 29.700 -0.029 0.000 0.746 117 E HN 0.148 nan 8.360 nan 0.000 0.452 118 R N 0.678 121.164 120.500 -0.023 0.000 2.081 118 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 118 R C 2.433 178.718 176.300 -0.026 0.000 1.131 118 R CA 0.975 57.064 56.100 -0.019 0.000 0.960 118 R CB -0.664 29.632 30.300 -0.007 0.000 0.856 118 R HN 0.165 nan 8.270 nan 0.000 0.436 119 L N 0.241 121.447 121.223 -0.028 0.000 2.265 119 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 119 L C 1.932 178.756 176.870 -0.078 0.000 1.117 119 L CA 0.733 55.539 54.840 -0.056 0.000 0.782 119 L CB -0.381 41.648 42.059 -0.050 0.000 0.914 119 L HN 0.206 nan 8.230 nan 0.000 0.441 120 L N -0.169 121.014 121.223 -0.067 0.000 2.450 120 L HA -0.163 4.176 4.340 -0.001 0.000 0.224 120 L C 1.908 178.734 176.870 -0.072 0.000 1.149 120 L CA 0.482 55.277 54.840 -0.076 0.000 0.816 120 L CB -0.629 41.389 42.059 -0.068 0.000 0.932 120 L HN 0.400 nan 8.230 nan 0.000 0.449 121 N N 0.457 119.121 118.700 -0.059 0.000 2.459 121 N HA 0.037 4.776 4.740 -0.001 0.000 0.181 121 N C 0.722 176.195 175.510 -0.061 0.000 1.046 121 N CA 0.649 53.670 53.050 -0.049 0.000 0.904 121 N CB 0.145 38.613 38.487 -0.033 0.000 0.964 121 N HN 0.332 nan 8.380 nan 0.000 0.444 122 I N 1.924 122.442 120.570 -0.087 0.000 2.416 122 I HA 0.033 4.202 4.170 -0.001 0.000 0.288 122 I C 0.340 176.353 176.117 -0.172 0.000 1.051 122 I CA -0.341 60.893 61.300 -0.109 0.000 1.375 122 I CB 0.571 38.492 38.000 -0.131 0.000 1.407 122 I HN -0.280 nan 8.210 nan 0.000 0.516 123 K N 4.855 125.148 120.400 -0.178 0.000 2.447 123 K HA 0.227 4.547 4.320 -0.001 0.000 0.281 123 K C 1.038 177.188 176.600 -0.749 0.000 1.031 123 K CA 0.817 56.920 56.287 -0.307 0.000 1.019 123 K CB 0.341 32.767 32.500 -0.123 0.000 0.918 123 K HN 0.980 nan 8.250 nan 0.000 0.476 124 G N 2.496 110.777 108.800 -0.865 0.000 2.194 124 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.236 124 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.236 124 G C -0.036 174.613 174.900 -0.418 0.000 0.987 124 G CA -0.540 43.940 45.100 -1.032 0.000 0.635 124 G HN 0.465 nan 8.290 nan 0.000 0.520 125 I N 2.294 122.679 120.570 -0.309 0.000 2.328 125 I HA 0.595 4.765 4.170 -0.001 0.000 0.287 125 I C 1.054 177.091 176.117 -0.134 0.000 1.012 125 I CA -0.070 61.118 61.300 -0.188 0.000 1.195 125 I CB 0.461 38.351 38.000 -0.183 0.000 1.350 125 I HN 0.177 nan 8.210 nan 0.000 0.464 126 G N 5.328 114.071 108.800 -0.095 0.000 2.938 126 G HA2 0.442 4.401 3.960 -0.001 0.000 0.258 126 G HA3 0.442 4.401 3.960 -0.001 0.000 0.258 126 G C 0.846 175.686 174.900 -0.101 0.000 1.356 126 G CA -0.477 44.574 45.100 -0.082 0.000 1.052 126 G HN 0.343 nan 8.290 nan 0.000 0.550 127 M N -0.491 119.005 119.600 -0.172 0.000 2.149 127 M HA -0.116 4.364 4.480 -0.001 0.000 0.261 127 M C 2.387 178.539 176.300 -0.248 0.000 1.064 127 M CA 1.419 56.492 55.300 -0.379 0.000 1.102 127 M CB -1.041 31.049 32.600 -0.849 0.000 1.369 127 M HN 0.773 nan 8.290 nan 0.000 0.408 128 Q N 0.363 120.168 119.800 0.008 0.000 2.046 128 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 128 Q C 1.694 177.795 176.000 0.168 0.000 0.975 128 Q CA 1.651 57.587 55.803 0.221 0.000 0.836 128 Q CB 0.158 29.041 28.738 0.242 0.000 0.896 128 Q HN 0.420 nan 8.270 nan 0.000 0.428 129 E N 0.456 120.717 120.200 0.101 0.000 2.110 129 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 129 E C 1.687 178.348 176.600 0.102 0.000 0.988 129 E CA 1.242 57.705 56.400 0.105 0.000 0.804 129 E CB -0.258 29.450 29.700 0.013 0.000 0.745 129 E HN 0.474 nan 8.360 nan 0.000 0.458 130 A N 0.368 123.217 122.820 0.048 0.000 1.930 130 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 130 A C 2.284 179.946 177.584 0.130 0.000 1.175 130 A CA 1.616 53.692 52.037 0.065 0.000 0.627 130 A CB -0.466 18.527 19.000 -0.012 0.000 0.815 130 A HN 0.199 nan 8.150 nan 0.000 0.443 131 S N -0.892 114.879 115.700 0.118 0.000 2.368 131 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 131 S C 1.974 176.683 174.600 0.182 0.000 1.029 131 S CA 1.323 59.614 58.200 0.152 0.000 0.988 131 S CB -0.538 62.794 63.200 0.220 0.000 0.838 131 S HN 0.796 nan 8.310 nan 0.000 0.462 132 H N 1.361 120.475 119.070 0.074 0.000 2.290 132 H HA -0.080 4.475 4.556 -0.001 0.000 0.298 132 H C 1.852 177.159 175.328 -0.035 0.000 1.087 132 H CA 1.740 57.798 56.048 0.017 0.000 1.291 132 H CB -0.871 28.912 29.762 0.036 0.000 1.369 132 H HN 0.385 nan 8.280 nan 0.000 0.492 133 F N 0.748 120.609 119.950 -0.149 0.000 2.069 133 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 133 F C 2.375 178.046 175.800 -0.216 0.000 1.113 133 F CA 1.583 59.426 58.000 -0.262 0.000 1.214 133 F CB -0.739 38.143 39.000 -0.196 0.000 0.978 133 F HN 0.172 nan 8.300 nan 0.000 0.474 134 L N 0.054 121.154 121.223 -0.205 0.000 2.131 134 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 134 L C 2.761 179.519 176.870 -0.187 0.000 1.092 134 L CA 1.087 55.795 54.840 -0.220 0.000 0.759 134 L CB -0.717 41.356 42.059 0.023 0.000 0.903 134 L HN 0.142 nan 8.230 nan 0.000 0.435 135 R N 0.894 121.311 120.500 -0.138 0.000 2.066 135 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 135 R C 1.743 177.763 176.300 -0.465 0.000 1.131 135 R CA 1.704 57.742 56.100 -0.103 0.000 0.955 135 R CB -0.569 29.708 30.300 -0.038 0.000 0.851 135 R HN 0.338 nan 8.270 nan 0.000 0.432 136 N N 0.341 118.633 118.700 -0.680 0.000 2.443 136 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 136 N C 1.073 176.216 175.510 -0.610 0.000 1.037 136 N CA 1.173 53.682 53.050 -0.902 0.000 0.896 136 N CB 0.131 38.260 38.487 -0.597 0.000 0.959 136 N HN 0.257 nan 8.380 nan 0.000 0.442 137 V N -4.550 114.923 119.914 -0.735 0.000 3.043 137 V HA 0.649 4.768 4.120 -0.001 0.000 0.357 137 V C 1.082 176.799 176.094 -0.629 0.000 1.372 137 V CA 0.064 61.894 62.300 -0.784 0.000 1.214 137 V CB 0.019 30.884 31.823 -1.596 0.000 1.224 137 V HN 0.171 nan 8.190 nan 0.000 0.507 138 G N -0.076 108.398 108.800 -0.543 0.000 2.179 138 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 138 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 138 G C -0.384 173.671 174.900 -1.408 0.000 0.990 138 G CA 0.117 44.680 45.100 -0.895 0.000 0.646 138 G HN 0.625 nan 8.290 nan 0.000 0.517 139 Y N 0.417 120.374 120.300 -0.572 0.000 2.491 139 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 139 Y C 0.583 176.389 175.900 -0.157 0.000 0.969 139 Y CA -1.488 56.376 58.100 -0.394 0.000 1.241 139 Y CB 0.561 38.905 38.460 -0.194 0.000 1.105 139 Y HN 0.028 nan 8.280 nan 0.000 0.503 140 F N 0.066 120.062 119.950 0.076 0.000 2.692 140 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 140 F C 0.614 176.465 175.800 0.084 0.000 1.114 140 F CA -0.540 57.499 58.000 0.065 0.000 1.361 140 F CB -0.008 39.030 39.000 0.062 0.000 1.063 140 F HN 0.410 nan 8.300 nan 0.000 0.550 141 D N 0.939 121.483 120.400 0.240 0.000 2.491 141 D HA 0.250 4.890 4.640 -0.001 0.000 0.228 141 D C -0.009 176.384 176.300 0.154 0.000 1.183 141 D CA 0.424 54.530 54.000 0.177 0.000 0.827 141 D CB 0.537 41.419 40.800 0.138 0.000 0.989 141 D HN 0.203 nan 8.370 nan 0.000 0.494 142 L N 0.825 122.151 121.223 0.172 0.000 2.404 142 L HA 0.521 4.860 4.340 -0.001 0.000 0.272 142 L C 0.133 177.115 176.870 0.188 0.000 0.980 142 L CA -0.942 54.002 54.840 0.172 0.000 0.836 142 L CB 2.031 44.182 42.059 0.154 0.000 1.238 142 L HN -0.144 nan 8.230 nan 0.000 0.408 143 A N 4.493 127.431 122.820 0.196 0.000 2.386 143 A HA 0.632 4.952 4.320 -0.001 0.000 0.248 143 A C -0.181 177.527 177.584 0.207 0.000 1.082 143 A CA -0.137 51.993 52.037 0.154 0.000 0.789 143 A CB 0.196 19.248 19.000 0.087 0.000 1.025 143 A HN 0.679 nan 8.150 nan 0.000 0.490 144 I N 3.314 123.969 120.570 0.142 0.000 2.330 144 I HA 0.277 4.446 4.170 -0.001 0.000 0.286 144 I C -0.623 175.541 176.117 0.078 0.000 1.025 144 I CA -0.093 61.313 61.300 0.178 0.000 1.197 144 I CB 0.487 38.558 38.000 0.118 0.000 1.358 144 I HN 0.372 nan 8.210 nan 0.000 0.467 145 I N 5.465 126.038 120.570 0.005 0.000 2.646 145 I HA 0.583 4.753 4.170 -0.001 0.000 0.299 145 I C -0.798 175.305 176.117 -0.024 0.000 1.036 145 I CA -0.456 60.721 61.300 -0.205 0.000 1.074 145 I CB 2.027 39.580 38.000 -0.744 0.000 1.258 145 I HN 0.559 nan 8.210 nan 0.000 0.430 146 D N 3.169 123.546 120.400 -0.040 0.000 2.671 146 D HA 0.255 4.894 4.640 -0.001 0.000 0.273 146 D C 0.280 176.562 176.300 -0.029 0.000 1.264 146 D CA -0.751 53.268 54.000 0.031 0.000 0.788 146 D CB 1.041 41.911 40.800 0.117 0.000 1.324 146 D HN 0.348 nan 8.370 nan 0.000 0.424 147 R N -0.696 119.800 120.500 -0.006 0.000 2.133 147 R HA -0.235 4.104 4.340 -0.001 0.000 0.247 147 R C 1.844 178.126 176.300 -0.030 0.000 1.151 147 R CA 2.179 58.253 56.100 -0.044 0.000 0.971 147 R CB -0.765 29.537 30.300 0.003 0.000 0.866 147 R HN 0.610 nan 8.270 nan 0.000 0.447 148 H N 0.459 119.518 119.070 -0.019 0.000 2.353 148 H HA -0.081 4.474 4.556 -0.001 0.000 0.300 148 H C 1.862 177.145 175.328 -0.075 0.000 1.090 148 H CA 1.739 57.782 56.048 -0.007 0.000 1.327 148 H CB 0.129 29.942 29.762 0.084 0.000 1.383 148 H HN 0.019 nan 8.280 nan 0.000 0.508 149 I N 0.493 121.072 120.570 0.015 0.000 2.226 149 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 149 I C 2.394 178.416 176.117 -0.159 0.000 1.100 149 I CA 1.170 62.405 61.300 -0.109 0.000 1.374 149 I CB -0.973 36.957 38.000 -0.116 0.000 1.057 149 I HN 0.417 nan 8.210 nan 0.000 0.413 150 I N 0.761 121.163 120.570 -0.280 0.000 2.226 150 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 150 I C 2.277 178.251 176.117 -0.239 0.000 1.100 150 I CA 1.666 62.710 61.300 -0.427 0.000 1.374 150 I CB -0.405 37.205 38.000 -0.651 0.000 1.057 150 I HN 0.180 nan 8.210 nan 0.000 0.413 151 D N 0.599 120.875 120.400 -0.206 0.000 2.144 151 D HA -0.266 4.373 4.640 -0.001 0.000 0.199 151 D C 2.017 178.209 176.300 -0.179 0.000 0.984 151 D CA 1.173 55.062 54.000 -0.184 0.000 0.834 151 D CB -0.120 40.552 40.800 -0.212 0.000 0.955 151 D HN 0.305 nan 8.370 nan 0.000 0.465 152 F N 0.358 120.113 119.950 -0.326 0.000 2.134 152 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 152 F C 2.129 177.819 175.800 -0.183 0.000 1.097 152 F CA 1.256 59.090 58.000 -0.276 0.000 1.264 152 F CB -0.193 38.616 39.000 -0.318 0.000 1.001 152 F HN -0.056 nan 8.300 nan 0.000 0.479 153 M N -0.178 119.382 119.600 -0.066 0.000 2.159 153 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 153 M C 2.425 178.632 176.300 -0.157 0.000 1.063 153 M CA 1.768 57.016 55.300 -0.087 0.000 1.110 153 M CB -0.521 32.084 32.600 0.008 0.000 1.374 153 M HN 0.129 nan 8.290 nan 0.000 0.411 154 R N 0.690 121.105 120.500 -0.142 0.000 2.070 154 R HA -0.131 4.208 4.340 -0.001 0.000 0.233 154 R C 2.190 178.386 176.300 -0.174 0.000 1.137 154 R CA 1.651 57.680 56.100 -0.118 0.000 0.945 154 R CB -0.146 30.097 30.300 -0.096 0.000 0.845 154 R HN 0.288 nan 8.270 nan 0.000 0.430 155 R N 0.586 120.937 120.500 -0.248 0.000 2.127 155 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 155 R C 2.174 178.283 176.300 -0.319 0.000 1.134 155 R CA 1.839 57.773 56.100 -0.277 0.000 0.975 155 R CB -0.434 29.674 30.300 -0.320 0.000 0.865 155 R HN 0.502 nan 8.270 nan 0.000 0.447 156 I N -3.214 117.097 120.570 -0.431 0.000 3.812 156 I HA 0.323 4.492 4.170 -0.001 0.000 0.320 156 I C 0.791 176.790 176.117 -0.197 0.000 1.276 156 I CA 0.489 61.577 61.300 -0.354 0.000 1.164 156 I CB 0.273 37.984 38.000 -0.480 0.000 1.009 156 I HN 0.175 nan 8.210 nan 0.000 0.431 157 G N 1.414 110.118 108.800 -0.161 0.000 2.155 157 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 157 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 157 G C 1.040 175.898 174.900 -0.070 0.000 0.983 157 G CA 0.486 45.528 45.100 -0.097 0.000 0.676 157 G HN 0.705 nan 8.290 nan 0.000 0.528 158 A N -0.558 122.217 122.820 -0.075 0.000 1.930 158 A HA 0.515 4.835 4.320 -0.001 0.000 0.217 158 A C 1.444 179.029 177.584 0.002 0.000 1.175 158 A CA 1.772 53.793 52.037 -0.028 0.000 0.627 158 A CB -0.222 18.773 19.000 -0.010 0.000 0.815 158 A HN 1.686 nan 8.150 nan 0.000 0.443 159 I N -6.064 114.510 120.570 0.006 0.000 3.343 159 I HA 0.805 4.974 4.170 -0.001 0.000 0.315 159 I C 0.446 176.570 176.117 0.011 0.000 1.153 159 I CA -0.929 60.393 61.300 0.037 0.000 0.952 159 I CB 1.380 39.455 38.000 0.125 0.000 1.287 159 I HN 0.047 nan 8.210 nan 0.000 0.472 160 G N 0.410 109.223 108.800 0.021 0.000 2.606 160 G HA2 0.397 4.356 3.960 -0.001 0.000 0.262 160 G HA3 0.397 4.356 3.960 -0.001 0.000 0.262 160 G C -1.119 173.790 174.900 0.014 0.000 1.394 160 G CA -0.537 44.566 45.100 0.005 0.000 1.044 160 G HN 0.842 nan 8.290 nan 0.000 0.553 161 E N -1.110 119.094 120.200 0.006 0.000 2.283 161 E HA 0.472 4.822 4.350 -0.001 0.000 0.278 161 E C -0.790 175.827 176.600 0.028 0.000 1.027 161 E CA -0.195 56.209 56.400 0.008 0.000 0.843 161 E CB 0.992 30.689 29.700 -0.004 0.000 1.062 161 E HN 0.374 nan 8.360 nan 0.000 0.401 162 T N 3.250 117.828 114.554 0.041 0.000 2.932 162 T HA 0.225 4.574 4.350 -0.001 0.000 0.318 162 T C -1.553 173.180 174.700 0.055 0.000 1.265 162 T CA -0.936 61.200 62.100 0.059 0.000 1.036 162 T CB 1.072 70.005 68.868 0.108 0.000 1.209 162 T HN 0.452 nan 8.240 nan 0.000 0.484 163 N N 3.418 122.148 118.700 0.049 0.000 2.500 163 N HA 0.325 5.065 4.740 -0.001 0.000 0.236 163 N C -0.475 175.072 175.510 0.061 0.000 1.022 163 N CA -0.387 52.689 53.050 0.043 0.000 0.935 163 N CB 0.664 39.169 38.487 0.031 0.000 1.147 163 N HN 0.411 nan 8.380 nan 0.000 0.512 164 V N 5.632 125.588 119.914 0.070 0.000 2.302 164 V HA 0.043 4.162 4.120 -0.001 0.000 0.244 164 V C 1.461 177.596 176.094 0.069 0.000 1.160 164 V CA -0.059 62.296 62.300 0.093 0.000 1.127 164 V CB -0.298 31.583 31.823 0.097 0.000 1.253 164 V HN 0.682 nan 8.190 nan 0.000 0.496 165 K N 2.245 122.682 120.400 0.061 0.000 2.097 165 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 165 K C 0.899 177.531 176.600 0.054 0.000 1.049 165 K CA 1.012 57.328 56.287 0.049 0.000 0.933 165 K CB 0.093 32.617 32.500 0.041 0.000 0.717 165 K HN 0.745 nan 8.250 nan 0.000 0.442 166 Q N 0.904 120.744 119.800 0.067 0.000 2.275 166 Q HA 0.116 4.455 4.340 -0.001 0.000 0.258 166 Q C -1.440 174.619 176.000 0.099 0.000 0.960 166 Q CA -0.602 55.244 55.803 0.071 0.000 0.801 166 Q CB 1.111 29.883 28.738 0.057 0.000 1.302 166 Q HN 0.029 nan 8.270 nan 0.000 0.433 167 L N 3.690 124.982 121.223 0.115 0.000 2.448 167 L HA 0.254 4.593 4.340 -0.001 0.000 0.278 167 L C -0.074 176.896 176.870 0.168 0.000 1.201 167 L CA 0.449 55.389 54.840 0.167 0.000 1.036 167 L CB -0.029 42.136 42.059 0.175 0.000 1.325 167 L HN 0.735 nan 8.230 nan 0.000 0.441 168 S N 2.628 118.417 115.700 0.148 0.000 2.624 168 S HA 0.183 4.652 4.470 -0.001 0.000 0.263 168 S C 1.234 175.923 174.600 0.150 0.000 1.287 168 S CA -0.210 58.059 58.200 0.116 0.000 0.990 168 S CB 0.819 64.067 63.200 0.081 0.000 0.950 168 S HN 0.679 nan 8.310 nan 0.000 0.561 169 K N 0.370 120.824 120.400 0.089 0.000 2.032 169 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 169 K C 2.357 179.032 176.600 0.125 0.000 1.048 169 K CA 1.680 58.010 56.287 0.072 0.000 0.927 169 K CB -0.683 31.825 32.500 0.015 0.000 0.712 169 K HN 0.623 nan 8.250 nan 0.000 0.441 170 S N 0.616 116.370 115.700 0.089 0.000 2.356 170 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 170 S C 1.906 176.556 174.600 0.084 0.000 1.032 170 S CA 1.101 59.344 58.200 0.073 0.000 1.005 170 S CB -0.309 62.913 63.200 0.036 0.000 0.867 170 S HN 0.359 nan 8.310 nan 0.000 0.449 171 L N 0.729 122.011 121.223 0.098 0.000 2.079 171 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 171 L C 1.996 178.985 176.870 0.198 0.000 1.081 171 L CA 1.987 56.875 54.840 0.079 0.000 0.752 171 L CB -1.129 41.013 42.059 0.138 0.000 0.896 171 L HN 0.508 nan 8.230 nan 0.000 0.433 172 Y N -0.045 120.348 120.300 0.154 0.000 2.145 172 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 172 Y C 2.377 178.369 175.900 0.153 0.000 1.145 172 Y CA 2.058 60.274 58.100 0.195 0.000 1.148 172 Y CB -0.244 38.291 38.460 0.125 0.000 0.981 172 Y HN 0.205 nan 8.280 nan 0.000 0.507 173 I N -0.906 119.873 120.570 0.349 0.000 2.394 173 I HA -0.314 3.855 4.170 -0.001 0.000 0.251 173 I C 2.323 178.500 176.117 0.101 0.000 1.136 173 I CA 1.232 62.665 61.300 0.223 0.000 1.425 173 I CB -0.491 37.594 38.000 0.142 0.000 1.079 173 I HN 0.151 nan 8.210 nan 0.000 0.425 174 S N 1.085 116.799 115.700 0.023 0.000 2.354 174 S HA -0.173 4.296 4.470 -0.001 0.000 0.219 174 S C 1.825 176.347 174.600 -0.130 0.000 1.035 174 S CA 1.543 59.669 58.200 -0.123 0.000 1.037 174 S CB -0.539 62.482 63.200 -0.298 0.000 0.956 174 S HN 0.269 nan 8.310 nan 0.000 0.428 175 F N 1.796 121.730 119.950 -0.027 0.000 2.202 175 F HA -0.068 4.458 4.527 -0.001 0.000 0.301 175 F C 2.466 178.232 175.800 -0.057 0.000 1.082 175 F CA 1.070 59.034 58.000 -0.060 0.000 1.313 175 F CB -0.600 38.329 39.000 -0.119 0.000 1.024 175 F HN 0.307 nan 8.300 nan 0.000 0.495 176 E N 0.417 120.690 120.200 0.122 0.000 2.038 176 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 176 E C 2.014 178.666 176.600 0.086 0.000 1.000 176 E CA 1.611 58.069 56.400 0.096 0.000 0.803 176 E CB -0.107 29.684 29.700 0.151 0.000 0.750 176 E HN 0.245 nan 8.360 nan 0.000 0.448 177 N N 0.530 119.272 118.700 0.069 0.000 2.149 177 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 177 N C 1.920 177.456 175.510 0.043 0.000 1.019 177 N CA 1.158 54.237 53.050 0.049 0.000 0.857 177 N CB -0.242 38.262 38.487 0.028 0.000 0.997 177 N HN 0.312 nan 8.380 nan 0.000 0.426 178 I N 0.640 121.237 120.570 0.046 0.000 2.179 178 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 178 I C 2.083 178.237 176.117 0.062 0.000 1.088 178 I CA 0.801 62.132 61.300 0.050 0.000 1.357 178 I CB -0.206 37.837 38.000 0.072 0.000 1.051 178 I HN 0.081 nan 8.210 nan 0.000 0.409 179 L N 0.451 121.721 121.223 0.078 0.000 2.083 179 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 179 L C 2.582 179.487 176.870 0.057 0.000 1.083 179 L CA 1.501 56.382 54.840 0.068 0.000 0.752 179 L CB -0.513 41.584 42.059 0.063 0.000 0.899 179 L HN 0.227 nan 8.230 nan 0.000 0.433 180 K N -0.438 119.998 120.400 0.060 0.000 2.057 180 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 180 K C 2.261 178.886 176.600 0.042 0.000 1.049 180 K CA 1.655 57.976 56.287 0.057 0.000 0.931 180 K CB -0.117 32.420 32.500 0.062 0.000 0.714 180 K HN 0.206 nan 8.250 nan 0.000 0.440 181 S N 1.452 117.173 115.700 0.035 0.000 2.359 181 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 181 S C 2.015 176.626 174.600 0.018 0.000 1.035 181 S CA 1.299 59.513 58.200 0.024 0.000 1.018 181 S CB -0.346 62.865 63.200 0.019 0.000 0.876 181 S HN 0.207 nan 8.310 nan 0.000 0.448 182 I N 1.993 122.576 120.570 0.022 0.000 2.127 182 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 182 I C 2.830 178.950 176.117 0.004 0.000 1.075 182 I CA 1.272 62.581 61.300 0.015 0.000 1.334 182 I CB -0.738 37.281 38.000 0.032 0.000 1.040 182 I HN 0.282 nan 8.210 nan 0.000 0.405 183 A N 0.034 122.863 122.820 0.016 0.000 1.892 183 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 183 A C 2.513 180.097 177.584 -0.001 0.000 1.188 183 A CA 2.506 54.548 52.037 0.008 0.000 0.631 183 A CB -1.009 18.012 19.000 0.036 0.000 0.822 183 A HN 0.437 nan 8.150 nan 0.000 0.447 184 S N 0.026 115.733 115.700 0.013 0.000 2.359 184 S HA -0.251 4.219 4.470 -0.001 0.000 0.223 184 S C 2.159 176.755 174.600 -0.006 0.000 1.039 184 S CA 1.750 59.957 58.200 0.010 0.000 1.042 184 S CB -0.615 62.595 63.200 0.018 0.000 0.915 184 S HN 0.719 nan 8.310 nan 0.000 0.439 185 N N 1.047 119.741 118.700 -0.011 0.000 2.205 185 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 185 N C 1.484 176.970 175.510 -0.039 0.000 1.015 185 N CA 1.150 54.187 53.050 -0.020 0.000 0.862 185 N CB -0.365 38.111 38.487 -0.019 0.000 0.986 185 N HN 0.498 nan 8.380 nan 0.000 0.429 186 L N 0.687 121.877 121.223 -0.055 0.000 2.650 186 L HA 0.116 4.455 4.340 -0.001 0.000 0.235 186 L C -0.095 176.715 176.870 -0.099 0.000 1.149 186 L CA 0.125 54.905 54.840 -0.101 0.000 0.887 186 L CB -0.737 41.234 42.059 -0.146 0.000 1.021 186 L HN 0.198 nan 8.230 nan 0.000 0.441 187 N N 1.157 119.825 118.700 -0.054 0.000 2.758 187 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 187 N C -0.241 175.255 175.510 -0.025 0.000 1.076 187 N CA 0.572 53.601 53.050 -0.035 0.000 0.696 187 N CB -0.832 37.630 38.487 -0.041 0.000 0.979 187 N HN 0.496 nan 8.380 nan 0.000 0.550 188 M N -3.974 115.619 119.600 -0.012 0.000 3.008 188 M HA 0.514 4.994 4.480 -0.001 0.000 0.271 188 M C -1.220 175.106 176.300 0.042 0.000 1.265 188 M CA -0.853 54.456 55.300 0.015 0.000 0.817 188 M CB 1.500 34.101 32.600 0.002 0.000 1.638 188 M HN -0.172 nan 8.290 nan 0.000 0.479 189 S N 0.530 116.270 115.700 0.067 0.000 2.610 189 S HA 0.316 4.786 4.470 -0.001 0.000 0.273 189 S C 0.645 175.297 174.600 0.087 0.000 1.274 189 S CA -0.691 57.571 58.200 0.105 0.000 1.023 189 S CB 1.950 65.266 63.200 0.194 0.000 0.962 189 S HN 0.562 nan 8.310 nan 0.000 0.523 190 V N 3.192 123.168 119.914 0.103 0.000 2.490 190 V HA -0.087 4.033 4.120 -0.001 0.000 0.250 190 V C 2.034 178.184 176.094 0.094 0.000 1.061 190 V CA 2.536 64.891 62.300 0.091 0.000 1.064 190 V CB -1.019 30.863 31.823 0.097 0.000 0.670 190 V HN 1.030 nan 8.190 nan 0.000 0.461 191 G N -0.310 108.564 108.800 0.124 0.000 2.471 191 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.219 191 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.219 191 G C 1.350 176.251 174.900 0.000 0.000 1.125 191 G CA 0.967 46.133 45.100 0.109 0.000 0.775 191 G HN 0.496 nan 8.290 nan 0.000 0.548 192 I N 0.115 120.656 120.570 -0.048 0.000 2.867 192 I HA 0.118 4.287 4.170 -0.001 0.000 0.265 192 I C 2.389 178.584 176.117 0.129 0.000 1.162 192 I CA 0.185 61.452 61.300 -0.056 0.000 1.471 192 I CB -0.866 37.063 38.000 -0.118 0.000 1.123 192 I HN 0.128 nan 8.210 nan 0.000 0.440 193 L N 1.850 123.159 121.223 0.143 0.000 2.079 193 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 193 L C 2.039 178.997 176.870 0.145 0.000 1.081 193 L CA 2.107 57.063 54.840 0.192 0.000 0.752 193 L CB -0.957 41.151 42.059 0.081 0.000 0.896 193 L HN 0.308 nan 8.230 nan 0.000 0.433 194 D N -0.924 119.521 120.400 0.076 0.000 2.172 194 D HA -0.274 4.365 4.640 -0.001 0.000 0.196 194 D C 2.099 178.463 176.300 0.106 0.000 0.999 194 D CA 1.904 55.936 54.000 0.054 0.000 0.856 194 D CB -0.166 40.694 40.800 0.100 0.000 0.934 194 D HN 0.494 nan 8.370 nan 0.000 0.453 195 L N -0.949 120.316 121.223 0.071 0.000 2.093 195 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 195 L C 2.176 179.003 176.870 -0.071 0.000 1.085 195 L CA 0.666 55.493 54.840 -0.022 0.000 0.755 195 L CB -0.511 41.430 42.059 -0.197 0.000 0.904 195 L HN 0.131 nan 8.230 nan 0.000 0.435 196 F N -0.009 119.937 119.950 -0.006 0.000 2.186 196 F HA -0.160 4.367 4.527 -0.002 0.000 0.299 196 F C 2.372 178.156 175.800 -0.027 0.000 1.090 196 F CA 1.097 59.098 58.000 0.002 0.000 1.307 196 F CB -0.318 38.666 39.000 -0.027 0.000 1.019 196 F HN -0.073 nan 8.300 nan 0.000 0.489 197 I N -1.444 119.106 120.570 -0.034 0.000 2.142 197 I HA -0.322 3.847 4.170 -0.001 0.000 0.240 197 I C 2.028 177.842 176.117 -0.504 0.000 1.078 197 I CA 1.624 62.619 61.300 -0.509 0.000 1.343 197 I CB -0.543 36.922 38.000 -0.892 0.000 1.046 197 I HN 0.199 nan 8.210 nan 0.000 0.405 198 W N -0.336 120.860 121.300 -0.172 0.000 2.465 198 W HA -0.217 4.442 4.660 -0.002 0.000 0.268 198 W C 2.499 178.980 176.519 -0.063 0.000 1.242 198 W CA 0.676 57.942 57.345 -0.131 0.000 1.248 198 W CB -0.406 28.965 29.460 -0.148 0.000 1.118 198 W HN 0.155 nan 8.180 nan 0.000 0.587 199 Y N 1.546 121.880 120.300 0.057 0.000 2.220 199 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 199 Y C 2.484 178.418 175.900 0.056 0.000 1.129 199 Y CA 2.133 60.256 58.100 0.037 0.000 1.161 199 Y CB -0.428 38.021 38.460 -0.018 0.000 0.997 199 Y HN -0.135 nan 8.280 nan 0.000 0.522 200 K N 0.078 120.567 120.400 0.147 0.000 2.147 200 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 200 K C 1.806 178.422 176.600 0.026 0.000 1.049 200 K CA 1.770 58.123 56.287 0.111 0.000 0.936 200 K CB -0.028 32.604 32.500 0.219 0.000 0.722 200 K HN 0.273 nan 8.250 nan 0.000 0.446 201 E N -0.483 119.721 120.200 0.008 0.000 2.122 201 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 201 E C 1.797 178.434 176.600 0.061 0.000 0.977 201 E CA 1.711 58.145 56.400 0.056 0.000 0.820 201 E CB 0.309 30.031 29.700 0.037 0.000 0.770 201 E HN 0.588 nan 8.360 nan 0.000 0.462 202 T N -3.034 111.541 114.554 0.035 0.000 2.975 202 T HA 0.104 4.453 4.350 -0.001 0.000 0.257 202 T C 0.787 175.409 174.700 -0.130 0.000 1.003 202 T CA 0.337 62.445 62.100 0.013 0.000 0.932 202 T CB 0.055 68.986 68.868 0.105 0.000 1.087 202 T HN 0.179 nan 8.240 nan 0.000 0.512 203 N N 1.220 119.695 118.700 -0.375 0.000 2.850 203 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 203 N C -0.455 174.807 175.510 -0.413 0.000 1.060 203 N CA 1.053 53.708 53.050 -0.660 0.000 0.825 203 N CB -1.253 37.048 38.487 -0.310 0.000 1.132 203 N HN 0.838 nan 8.380 nan 0.000 0.564 204 T N -1.891 112.552 114.554 -0.185 0.000 2.906 204 T HA 0.649 4.998 4.350 -0.001 0.000 0.295 204 T C -0.229 174.550 174.700 0.132 0.000 1.075 204 T CA -0.910 61.216 62.100 0.043 0.000 1.005 204 T CB 2.004 70.896 68.868 0.041 0.000 1.136 204 T HN 0.056 nan 8.240 nan 0.000 0.498 205 I N 3.861 124.480 120.570 0.082 0.000 2.306 205 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 205 I C 1.090 177.085 176.117 -0.203 0.000 1.036 205 I CA -0.671 60.605 61.300 -0.039 0.000 1.221 205 I CB 0.412 38.348 38.000 -0.107 0.000 1.385 205 I HN 0.784 nan 8.210 nan 0.000 0.472 206 V N 5.424 125.133 119.914 -0.341 0.000 3.700 206 V HA 0.764 4.883 4.120 -0.001 0.000 0.277 206 V C -0.057 175.564 176.094 -0.789 0.000 1.067 206 V CA -0.298 61.452 62.300 -0.917 0.000 0.897 206 V CB 1.458 32.699 31.823 -0.970 0.000 1.231 206 V HN 0.901 nan 8.190 nan 0.000 0.425 207 K N 0.000 119.758 120.400 -1.070 0.000 2.780 207 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 207 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 207 K CB 0.000 32.545 32.500 0.074 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543