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 1p7g_1_C DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.590 174.600 -0.017 0.000 1.055 12 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 12 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 13 V N 2.900 122.804 119.914 -0.016 0.000 2.914 13 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 13 V C -0.453 175.639 176.094 -0.004 0.000 1.084 13 V CA 0.270 62.564 62.300 -0.010 0.000 0.963 13 V CB 1.857 33.672 31.823 -0.013 0.000 1.025 13 V HN 1.294 nan 8.190 nan 0.000 0.432 14 T N 0.951 115.505 114.554 0.000 0.000 2.903 14 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 14 T C -0.316 174.386 174.700 0.003 0.000 1.093 14 T CA -0.055 62.044 62.100 -0.002 0.000 1.002 14 T CB 1.689 70.552 68.868 -0.009 0.000 1.127 14 T HN 1.571 nan 8.240 nan 0.000 0.488 15 T N -0.611 113.940 114.554 -0.004 0.000 2.906 15 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 15 T C -1.010 173.661 174.700 -0.049 0.000 1.061 15 T CA -1.154 60.942 62.100 -0.006 0.000 1.000 15 T CB 1.668 70.548 68.868 0.020 0.000 1.103 15 T HN 0.715 nan 8.240 nan 0.000 0.486 16 K N 2.153 122.495 120.400 -0.095 0.000 2.240 16 K HA 0.458 4.778 4.320 -0.000 0.000 0.271 16 K C -0.078 176.315 176.600 -0.345 0.000 1.018 16 K CA -1.003 55.174 56.287 -0.184 0.000 0.874 16 K CB 1.146 33.535 32.500 -0.185 0.000 1.098 16 K HN 0.352 nan 8.250 nan 0.000 0.458 17 R N 1.837 122.173 120.500 -0.274 0.000 2.560 17 R HA 0.284 4.624 4.340 -0.000 0.000 0.270 17 R C -0.171 175.881 176.300 -0.412 0.000 1.074 17 R CA -0.373 55.561 56.100 -0.276 0.000 1.140 17 R CB 0.166 30.405 30.300 -0.102 0.000 1.073 17 R HN 0.464 nan 8.270 nan 0.000 0.527 18 Y N -0.703 119.588 120.300 -0.014 0.000 2.453 18 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 18 Y C 0.924 176.749 175.900 -0.126 0.000 1.186 18 Y CA -0.381 57.690 58.100 -0.048 0.000 1.200 18 Y CB 1.727 40.117 38.460 -0.116 0.000 1.247 18 Y HN 0.569 nan 8.280 nan 0.000 0.482 19 T N -0.479 114.091 114.554 0.027 0.000 2.909 19 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 19 T C -1.286 173.363 174.700 -0.086 0.000 1.073 19 T CA -0.977 61.096 62.100 -0.046 0.000 0.999 19 T CB 1.374 70.240 68.868 -0.004 0.000 1.098 19 T HN 0.499 nan 8.240 nan 0.000 0.477 20 L N 4.292 125.422 121.223 -0.155 0.000 2.418 20 L HA 0.426 4.766 4.340 -0.000 0.000 0.274 20 L C -2.052 174.792 176.870 -0.045 0.000 1.135 20 L CA -1.212 53.490 54.840 -0.229 0.000 0.870 20 L CB 0.002 41.860 42.059 -0.335 0.000 1.154 20 L HN 0.545 nan 8.230 nan 0.000 0.462 21 P HA 0.390 nan 4.420 nan 0.000 0.282 21 P C -2.804 174.608 177.300 0.186 0.000 1.249 21 P CA -1.668 61.533 63.100 0.168 0.000 0.806 21 P CB 0.560 32.428 31.700 0.280 0.000 0.984 22 P HA 0.238 nan 4.420 nan 0.000 0.274 22 P C -0.005 177.148 177.300 -0.245 0.000 1.237 22 P CA -0.248 62.825 63.100 -0.044 0.000 0.793 22 P CB 0.483 32.137 31.700 -0.077 0.000 0.977 23 L N 3.292 124.150 121.223 -0.609 0.000 2.464 23 L HA 0.166 4.506 4.340 -0.000 0.000 0.264 23 L C -1.220 175.257 176.870 -0.655 0.000 1.199 23 L CA -1.303 53.039 54.840 -0.830 0.000 0.818 23 L CB 0.155 41.521 42.059 -1.155 0.000 1.102 23 L HN 0.344 nan 8.230 nan 0.000 0.473 24 P HA 0.026 nan 4.420 nan 0.000 0.245 24 P C -1.334 175.720 177.300 -0.411 0.000 1.212 24 P CA 0.705 63.505 63.100 -0.499 0.000 0.774 24 P CB 0.190 31.691 31.700 -0.332 0.000 0.999 25 Y N -3.567 116.629 120.300 -0.173 0.000 2.744 25 Y HA 0.753 5.303 4.550 -0.000 0.000 0.330 25 Y C -0.302 175.446 175.900 -0.254 0.000 1.263 25 Y CA -2.981 55.024 58.100 -0.158 0.000 1.065 25 Y CB 0.004 38.407 38.460 -0.094 0.000 1.306 25 Y HN -0.264 nan 8.280 nan 0.000 0.459 26 A N 0.011 122.869 122.820 0.063 0.000 2.366 26 A HA 0.311 4.631 4.320 -0.000 0.000 0.249 26 A C -0.017 177.568 177.584 0.002 0.000 1.084 26 A CA -0.263 51.734 52.037 -0.066 0.000 0.794 26 A CB -0.306 18.698 19.000 0.007 0.000 1.034 26 A HN 0.801 nan 8.150 nan 0.000 0.491 27 Y N 0.841 121.173 120.300 0.055 0.000 2.274 27 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 27 Y C 2.220 178.173 175.900 0.088 0.000 1.145 27 Y CA 2.392 60.529 58.100 0.062 0.000 1.203 27 Y CB -0.428 38.052 38.460 0.033 0.000 0.984 27 Y HN 0.884 nan 8.280 nan 0.000 0.533 28 N N -0.395 118.432 118.700 0.211 0.000 2.398 28 N HA 0.073 4.813 4.740 -0.000 0.000 0.188 28 N C 1.440 177.001 175.510 0.086 0.000 1.122 28 N CA 0.729 53.861 53.050 0.136 0.000 0.866 28 N CB -0.576 37.971 38.487 0.101 0.000 0.970 28 N HN 0.128 nan 8.380 nan 0.000 0.462 29 A N 0.397 123.260 122.820 0.072 0.000 2.131 29 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 29 A C 1.699 179.237 177.584 -0.077 0.000 1.158 29 A CA 0.816 52.849 52.037 -0.008 0.000 0.665 29 A CB -0.505 18.491 19.000 -0.007 0.000 0.795 29 A HN 0.394 nan 8.150 nan 0.000 0.460 30 L N -0.547 120.660 121.223 -0.026 0.000 2.728 30 L HA 0.160 4.500 4.340 -0.000 0.000 0.238 30 L C 0.132 177.095 176.870 0.155 0.000 1.143 30 L CA -0.333 54.527 54.840 0.034 0.000 0.937 30 L CB -0.008 42.070 42.059 0.033 0.000 1.225 30 L HN 0.337 nan 8.230 nan 0.000 0.507 31 E N 2.111 122.359 120.200 0.080 0.000 2.392 31 E HA 0.047 4.397 4.350 -0.000 0.000 0.259 31 E C -1.431 175.084 176.600 -0.142 0.000 1.108 31 E CA -1.271 55.134 56.400 0.010 0.000 0.916 31 E CB 0.746 30.454 29.700 0.013 0.000 0.989 31 E HN -0.011 nan 8.360 nan 0.000 0.432 32 P HA -0.058 nan 4.420 nan 0.000 0.249 32 P C 0.405 177.577 177.300 -0.213 0.000 1.229 32 P CA 0.701 63.637 63.100 -0.274 0.000 0.788 32 P CB 0.117 31.641 31.700 -0.294 0.000 1.072 33 Y N 1.001 121.398 120.300 0.161 0.000 2.181 33 Y HA 0.027 4.577 4.550 0.000 0.000 0.288 33 Y C 1.664 177.812 175.900 0.413 0.000 1.146 33 Y CA 0.766 59.031 58.100 0.276 0.000 1.164 33 Y CB -0.490 38.101 38.460 0.218 0.000 0.982 33 Y HN -0.114 nan 8.280 nan 0.000 0.515 34 I N 0.173 121.019 120.570 0.459 0.000 2.500 34 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 34 I C -0.240 176.063 176.117 0.310 0.000 1.063 34 I CA -1.043 60.545 61.300 0.480 0.000 1.062 34 I CB 1.668 40.003 38.000 0.558 0.000 1.223 34 I HN -0.094 nan 8.210 nan 0.000 0.435 35 S N 4.301 120.151 115.700 0.249 0.000 2.573 35 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 35 S C 1.291 176.006 174.600 0.191 0.000 1.346 35 S CA 0.126 58.426 58.200 0.166 0.000 1.034 35 S CB 1.547 64.816 63.200 0.115 0.000 0.879 35 S HN 0.758 nan 8.310 nan 0.000 0.528 36 A N 1.010 123.918 122.820 0.146 0.000 2.067 36 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 36 A C 2.137 179.779 177.584 0.097 0.000 1.158 36 A CA 1.339 53.470 52.037 0.156 0.000 0.661 36 A CB -0.820 18.259 19.000 0.132 0.000 0.801 36 A HN 0.986 nan 8.150 nan 0.000 0.452 37 E N -0.254 119.994 120.200 0.081 0.000 2.072 37 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 37 E C 0.543 177.198 176.600 0.091 0.000 0.982 37 E CA 0.065 56.492 56.400 0.044 0.000 0.803 37 E CB -0.098 29.630 29.700 0.046 0.000 0.755 37 E HN 0.658 nan 8.360 nan 0.000 0.453 41 L N 0.827 122.054 121.223 0.007 0.000 2.056 41 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 41 L C 2.258 179.227 176.870 0.165 0.000 1.078 41 L CA 1.918 56.772 54.840 0.024 0.000 0.749 41 L CB -0.499 41.595 42.059 0.058 0.000 0.901 41 L HN 0.429 nan 8.230 nan 0.000 0.433 42 H N -1.426 117.810 119.070 0.276 0.000 2.353 42 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 42 H C 2.426 178.062 175.328 0.515 0.000 1.090 42 H CA 1.758 58.083 56.048 0.461 0.000 1.327 42 H CB 0.235 30.409 29.762 0.686 0.000 1.383 42 H HN 0.359 nan 8.280 nan 0.000 0.508 43 H N 0.251 119.554 119.070 0.388 0.000 2.294 43 H HA -0.072 4.484 4.556 -0.000 0.000 0.306 43 H C 2.116 177.518 175.328 0.124 0.000 1.065 43 H CA 1.384 57.575 56.048 0.238 0.000 1.343 43 H CB 0.319 30.057 29.762 -0.040 0.000 1.396 43 H HN 0.500 nan 8.280 nan 0.000 0.506 44 Q N -0.058 119.744 119.800 0.003 0.000 2.119 44 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 44 Q C 2.121 178.009 176.000 -0.186 0.000 0.972 44 Q CA 0.931 56.649 55.803 -0.142 0.000 0.847 44 Q CB 0.340 29.029 28.738 -0.083 0.000 0.903 44 Q HN 0.291 nan 8.270 nan 0.000 0.433 45 K N -0.460 119.812 120.400 -0.213 0.000 2.161 45 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 45 K C 1.964 178.297 176.600 -0.446 0.000 1.035 45 K CA 0.907 56.982 56.287 -0.354 0.000 0.970 45 K CB -0.423 31.784 32.500 -0.489 0.000 0.866 45 K HN 0.263 nan 8.250 nan 0.000 0.461 46 H N 0.266 119.191 119.070 -0.242 0.000 2.284 46 H HA -0.050 4.506 4.556 -0.000 0.000 0.304 46 H C 2.242 177.141 175.328 -0.716 0.000 1.069 46 H CA 1.566 57.320 56.048 -0.489 0.000 1.327 46 H CB -0.521 28.943 29.762 -0.496 0.000 1.387 46 H HN 0.435 nan 8.280 nan 0.000 0.498 47 H N 0.417 119.305 119.070 -0.302 0.000 2.352 47 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 47 H C 2.425 177.612 175.328 -0.236 0.000 1.097 47 H CA 1.202 57.114 56.048 -0.227 0.000 1.311 47 H CB 0.446 30.299 29.762 0.153 0.000 1.377 47 H HN 0.147 nan 8.280 nan 0.000 0.504 48 Q N 0.512 120.199 119.800 -0.188 0.000 2.124 48 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 48 Q C 2.461 178.327 176.000 -0.222 0.000 0.977 48 Q CA 1.670 57.327 55.803 -0.244 0.000 0.850 48 Q CB -0.732 27.858 28.738 -0.246 0.000 0.901 48 Q HN 0.571 nan 8.270 nan 0.000 0.429 49 G N -1.079 107.537 108.800 -0.307 0.000 2.422 49 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 49 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 49 G C 0.839 175.629 174.900 -0.184 0.000 1.146 49 G CA 1.015 45.951 45.100 -0.273 0.000 0.769 49 G HN 0.406 nan 8.290 nan 0.000 0.547 50 Y N 0.603 120.953 120.300 0.084 0.000 2.163 50 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 50 Y C 2.989 178.877 175.900 -0.020 0.000 1.136 50 Y CA 0.076 58.279 58.100 0.172 0.000 1.147 50 Y CB -1.128 37.390 38.460 0.096 0.000 0.987 50 Y HN 0.025 nan 8.280 nan 0.000 0.509 51 V N 0.829 120.772 119.914 0.049 0.000 2.287 51 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 51 V C 2.043 178.080 176.094 -0.096 0.000 1.053 51 V CA 2.219 64.437 62.300 -0.136 0.000 1.027 51 V CB -0.714 30.949 31.823 -0.266 0.000 0.646 51 V HN 0.398 nan 8.190 nan 0.000 0.447 52 N N 0.913 119.537 118.700 -0.127 0.000 2.104 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 52 N C 1.854 177.258 175.510 -0.177 0.000 1.024 52 N CA 1.708 54.681 53.050 -0.129 0.000 0.853 52 N CB -0.895 37.510 38.487 -0.136 0.000 1.008 52 N HN 0.517 nan 8.380 nan 0.000 0.424 53 G N 0.129 108.695 108.800 -0.390 0.000 2.408 53 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 53 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 53 G C 1.619 176.378 174.900 -0.236 0.000 1.150 53 G CA 1.042 45.685 45.100 -0.762 0.000 0.776 53 G HN 0.455 nan 8.290 nan 0.000 0.542 54 A N 1.467 124.260 122.820 -0.044 0.000 1.877 54 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 54 A C 2.291 179.962 177.584 0.145 0.000 1.186 54 A CA 1.885 53.996 52.037 0.122 0.000 0.620 54 A CB -0.473 18.559 19.000 0.053 0.000 0.822 54 A HN 0.334 nan 8.150 nan 0.000 0.443 55 N N 0.501 119.266 118.700 0.108 0.000 2.166 55 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 55 N C 1.834 177.381 175.510 0.061 0.000 1.019 55 N CA 1.503 54.612 53.050 0.099 0.000 0.856 55 N CB -0.614 37.904 38.487 0.052 0.000 0.993 55 N HN 0.474 nan 8.380 nan 0.000 0.426 56 A N 0.853 123.689 122.820 0.025 0.000 1.933 56 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 56 A C 2.330 179.952 177.584 0.063 0.000 1.175 56 A CA 1.890 53.943 52.037 0.028 0.000 0.628 56 A CB -0.679 18.322 19.000 0.001 0.000 0.814 56 A HN 0.323 nan 8.150 nan 0.000 0.444 57 A N -0.368 122.508 122.820 0.094 0.000 1.929 57 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 57 A C 2.108 179.755 177.584 0.106 0.000 1.176 57 A CA 1.233 53.337 52.037 0.112 0.000 0.628 57 A CB -0.527 18.565 19.000 0.153 0.000 0.816 57 A HN 0.454 nan 8.150 nan 0.000 0.444 58 L N -0.654 120.639 121.223 0.117 0.000 2.131 58 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 58 L C 2.604 179.526 176.870 0.087 0.000 1.092 58 L CA 1.626 56.533 54.840 0.112 0.000 0.759 58 L CB -0.408 41.724 42.059 0.122 0.000 0.903 58 L HN 0.426 nan 8.230 nan 0.000 0.435 59 E N 0.887 121.130 120.200 0.072 0.000 2.110 59 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 59 E C 2.043 178.685 176.600 0.070 0.000 0.988 59 E CA 1.486 57.921 56.400 0.058 0.000 0.804 59 E CB 0.059 29.784 29.700 0.043 0.000 0.745 59 E HN 0.324 nan 8.360 nan 0.000 0.458 60 K N -0.262 120.183 120.400 0.076 0.000 2.103 60 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 60 K C 2.274 178.947 176.600 0.122 0.000 1.052 60 K CA 1.137 57.474 56.287 0.082 0.000 0.945 60 K CB -0.144 32.393 32.500 0.061 0.000 0.722 60 K HN 0.155 nan 8.250 nan 0.000 0.443 61 L N 1.100 122.397 121.223 0.124 0.000 2.093 61 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 61 L C 2.584 179.577 176.870 0.206 0.000 1.085 61 L CA 1.174 56.123 54.840 0.182 0.000 0.755 61 L CB -0.265 41.882 42.059 0.147 0.000 0.904 61 L HN 0.266 nan 8.230 nan 0.000 0.435 62 E N 0.849 121.127 120.200 0.129 0.000 2.031 62 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 62 E C 2.162 178.810 176.600 0.081 0.000 0.994 62 E CA 1.707 58.161 56.400 0.089 0.000 0.800 62 E CB 0.095 29.829 29.700 0.057 0.000 0.752 62 E HN 0.508 nan 8.360 nan 0.000 0.447 63 K N -0.082 120.375 120.400 0.093 0.000 2.148 63 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 63 K C 2.102 178.762 176.600 0.100 0.000 1.050 63 K CA 1.346 57.679 56.287 0.077 0.000 0.942 63 K CB -0.536 32.008 32.500 0.074 0.000 0.724 63 K HN 0.113 nan 8.250 nan 0.000 0.446 64 F N 2.630 122.591 119.950 0.019 0.000 2.102 64 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 64 F C 2.010 177.821 175.800 0.017 0.000 1.105 64 F CA 1.320 59.332 58.000 0.019 0.000 1.239 64 F CB -0.122 38.891 39.000 0.023 0.000 0.991 64 F HN -0.133 nan 8.300 nan 0.000 0.474 65 R N 0.366 120.737 120.500 -0.215 0.000 2.148 65 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 65 R C 1.653 177.825 176.300 -0.214 0.000 1.103 65 R CA 1.334 57.247 56.100 -0.311 0.000 0.983 65 R CB -0.311 29.944 30.300 -0.075 0.000 0.874 65 R HN 0.297 nan 8.270 nan 0.000 0.451 66 K N 0.017 120.348 120.400 -0.115 0.000 2.476 66 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 66 K C 0.679 177.229 176.600 -0.084 0.000 1.025 66 K CA 0.446 56.687 56.287 -0.076 0.000 1.138 66 K CB 0.641 33.123 32.500 -0.030 0.000 0.860 66 K HN 0.317 nan 8.250 nan 0.000 0.515 67 G N 2.111 110.825 108.800 -0.143 0.000 2.212 67 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 67 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 67 G C 0.463 175.342 174.900 -0.035 0.000 1.002 67 G CA 0.706 45.740 45.100 -0.109 0.000 0.729 67 G HN 0.524 nan 8.290 nan 0.000 0.517 68 E N -0.303 119.890 120.200 -0.011 0.000 2.489 68 E HA 0.479 4.829 4.350 -0.000 0.000 0.193 68 E C 1.119 177.745 176.600 0.043 0.000 1.057 68 E CA 0.606 57.016 56.400 0.016 0.000 0.866 68 E CB 0.189 29.899 29.700 0.017 0.000 0.916 68 E HN 1.013 nan 8.360 nan 0.000 0.500 69 A N 0.067 122.932 122.820 0.076 0.000 2.515 69 A HA 0.336 4.656 4.320 -0.000 0.000 0.292 69 A C -1.329 176.362 177.584 0.179 0.000 1.065 69 A CA -0.931 51.168 52.037 0.103 0.000 0.641 69 A CB 1.020 20.077 19.000 0.094 0.000 1.306 69 A HN -0.112 nan 8.150 nan 0.000 0.441 70 Q N -0.341 119.546 119.800 0.144 0.000 2.171 70 Q HA 0.761 5.101 4.340 -0.000 0.000 0.217 70 Q C -0.739 175.320 176.000 0.099 0.000 0.995 70 Q CA -0.330 55.567 55.803 0.157 0.000 0.979 70 Q CB 1.730 30.518 28.738 0.083 0.000 1.152 70 Q HN 0.805 nan 8.270 nan 0.000 0.525 71 I N 0.128 120.682 120.570 -0.026 0.000 2.775 71 I HA 0.118 4.288 4.170 -0.000 0.000 0.295 71 I C -1.542 174.471 176.117 -0.174 0.000 1.287 71 I CA -0.501 60.702 61.300 -0.162 0.000 1.029 71 I CB 2.387 40.112 38.000 -0.458 0.000 1.282 71 I HN 0.430 nan 8.210 nan 0.000 0.426 72 D N 6.826 127.155 120.400 -0.118 0.000 2.500 72 D HA 0.142 4.782 4.640 -0.000 0.000 0.219 72 D C 0.825 177.056 176.300 -0.114 0.000 1.137 72 D CA -0.201 53.745 54.000 -0.089 0.000 0.946 72 D CB 0.864 41.637 40.800 -0.046 0.000 1.022 72 D HN 0.516 nan 8.370 nan 0.000 0.518 73 I N 3.904 124.377 120.570 -0.163 0.000 2.208 73 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 73 I C 2.268 178.340 176.117 -0.076 0.000 1.097 73 I CA 1.396 62.600 61.300 -0.161 0.000 1.363 73 I CB -0.082 37.806 38.000 -0.186 0.000 1.051 73 I HN 0.364 nan 8.210 nan 0.000 0.413 74 R N 0.251 120.719 120.500 -0.053 0.000 2.073 74 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 74 R C 2.307 178.598 176.300 -0.015 0.000 1.134 74 R CA 1.560 57.644 56.100 -0.026 0.000 0.952 74 R CB -0.485 29.802 30.300 -0.021 0.000 0.850 74 R HN 0.434 nan 8.270 nan 0.000 0.433 75 A N 0.217 123.025 122.820 -0.020 0.000 1.873 75 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 75 A C 2.273 179.864 177.584 0.012 0.000 1.193 75 A CA 1.947 53.980 52.037 -0.006 0.000 0.629 75 A CB -0.755 18.239 19.000 -0.010 0.000 0.826 75 A HN 0.250 nan 8.150 nan 0.000 0.447 76 V N 0.062 119.977 119.914 0.002 0.000 2.453 76 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 76 V C 2.471 178.594 176.094 0.049 0.000 1.048 76 V CA 1.657 63.974 62.300 0.028 0.000 1.049 76 V CB -0.635 31.190 31.823 0.003 0.000 0.672 76 V HN 0.541 nan 8.190 nan 0.000 0.457 77 L N -0.766 120.473 121.223 0.027 0.000 2.217 77 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 77 L C 2.715 179.623 176.870 0.063 0.000 1.107 77 L CA 1.231 56.098 54.840 0.045 0.000 0.783 77 L CB -0.548 41.526 42.059 0.025 0.000 0.919 77 L HN 0.245 nan 8.230 nan 0.000 0.442 78 R N 0.144 120.675 120.500 0.052 0.000 2.066 78 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 78 R C 1.905 178.265 176.300 0.100 0.000 1.131 78 R CA 1.557 57.693 56.100 0.059 0.000 0.955 78 R CB -0.182 30.133 30.300 0.026 0.000 0.851 78 R HN 0.293 nan 8.270 nan 0.000 0.432 79 D N 0.671 121.135 120.400 0.106 0.000 2.097 79 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 79 D C 1.780 178.239 176.300 0.263 0.000 0.989 79 D CA 0.861 54.969 54.000 0.180 0.000 0.827 79 D CB -0.258 40.657 40.800 0.192 0.000 0.966 79 D HN 0.039 nan 8.370 nan 0.000 0.456 80 L N 0.472 121.814 121.223 0.199 0.000 2.017 80 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 80 L C 2.266 179.230 176.870 0.156 0.000 1.073 80 L CA 1.724 56.676 54.840 0.187 0.000 0.745 80 L CB -0.905 41.236 42.059 0.136 0.000 0.894 80 L HN -0.051 nan 8.230 nan 0.000 0.432 81 S N -1.257 114.523 115.700 0.133 0.000 2.359 81 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 81 S C 2.050 176.726 174.600 0.126 0.000 1.035 81 S CA 1.665 59.929 58.200 0.106 0.000 1.018 81 S CB -0.737 62.525 63.200 0.104 0.000 0.876 81 S HN 0.546 nan 8.310 nan 0.000 0.448 82 F N 1.482 121.446 119.950 0.023 0.000 2.075 82 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 82 F C 2.167 177.970 175.800 0.006 0.000 1.113 82 F CA 2.410 60.414 58.000 0.006 0.000 1.218 82 F CB -0.828 38.116 39.000 -0.094 0.000 0.984 82 F HN 0.372 nan 8.300 nan 0.000 0.472 83 H N -0.934 118.251 119.070 0.191 0.000 2.357 83 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 83 H C 1.970 177.254 175.328 -0.073 0.000 1.082 83 H CA 1.374 57.466 56.048 0.074 0.000 1.342 83 H CB -0.241 29.674 29.762 0.256 0.000 1.389 83 H HN 0.316 nan 8.280 nan 0.000 0.511 84 L N 0.981 122.227 121.223 0.037 0.000 1.994 84 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 84 L C 1.508 178.266 176.870 -0.186 0.000 1.071 84 L CA 1.827 56.592 54.840 -0.125 0.000 0.745 84 L CB -0.682 41.308 42.059 -0.115 0.000 0.892 84 L HN 0.179 nan 8.230 nan 0.000 0.431 85 N N -0.682 117.901 118.700 -0.195 0.000 2.104 85 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 85 N C 1.781 177.026 175.510 -0.443 0.000 1.024 85 N CA 1.258 54.144 53.050 -0.273 0.000 0.853 85 N CB -0.500 37.903 38.487 -0.140 0.000 1.008 85 N HN 0.553 nan 8.380 nan 0.000 0.424 86 G N -0.128 108.276 108.800 -0.660 0.000 2.440 86 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 86 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 86 G C 1.355 176.015 174.900 -0.400 0.000 1.154 86 G CA 1.325 45.713 45.100 -1.186 0.000 0.767 86 G HN 0.408 nan 8.290 nan 0.000 0.552 87 H N 0.901 119.831 119.070 -0.234 0.000 2.299 87 H HA 0.085 4.641 4.556 -0.000 0.000 0.302 87 H C 2.499 177.792 175.328 -0.058 0.000 1.078 87 H CA 1.477 57.537 56.048 0.020 0.000 1.323 87 H CB -0.400 29.380 29.762 0.030 0.000 1.381 87 H HN 0.322 nan 8.280 nan 0.000 0.498 88 I N 0.032 120.372 120.570 -0.384 0.000 2.127 88 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 88 I C 2.482 178.361 176.117 -0.397 0.000 1.075 88 I CA 1.385 62.428 61.300 -0.428 0.000 1.334 88 I CB -0.372 37.417 38.000 -0.352 0.000 1.040 88 I HN 0.245 nan 8.210 nan 0.000 0.405 89 L N -0.364 120.542 121.223 -0.528 0.000 2.083 89 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 89 L C 2.591 179.071 176.870 -0.650 0.000 1.083 89 L CA 1.519 55.885 54.840 -0.791 0.000 0.752 89 L CB -0.803 40.336 42.059 -1.534 0.000 0.899 89 L HN 0.302 nan 8.230 nan 0.000 0.433 90 H N -1.368 117.381 119.070 -0.535 0.000 2.395 90 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 90 H C 2.522 177.531 175.328 -0.532 0.000 1.070 90 H CA 1.370 57.044 56.048 -0.624 0.000 1.356 90 H CB 0.056 29.190 29.762 -1.047 0.000 1.401 90 H HN 0.149 nan 8.280 nan 0.000 0.524 91 S N -0.228 115.412 115.700 -0.099 0.000 2.419 91 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 91 S C 2.027 176.660 174.600 0.055 0.000 1.019 91 S CA 1.100 59.384 58.200 0.139 0.000 0.982 91 S CB -0.100 63.094 63.200 -0.010 0.000 0.789 91 S HN 0.325 nan 8.310 nan 0.000 0.490 92 I N -0.324 120.209 120.570 -0.062 0.000 2.494 92 I HA -0.028 4.142 4.170 -0.000 0.000 0.250 92 I C 1.994 178.147 176.117 0.060 0.000 1.112 92 I CA 0.539 61.832 61.300 -0.012 0.000 1.438 92 I CB -0.271 37.689 38.000 -0.068 0.000 1.111 92 I HN 0.191 nan 8.210 nan 0.000 0.431 93 F N 1.446 121.282 119.950 -0.189 0.000 2.091 93 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 93 F C 2.023 177.848 175.800 0.041 0.000 1.103 93 F CA 1.568 59.489 58.000 -0.132 0.000 1.228 93 F CB -0.590 38.187 39.000 -0.372 0.000 0.984 93 F HN 0.047 nan 8.300 nan 0.000 0.477 94 W N 1.362 122.735 121.300 0.121 0.000 2.353 94 W HA -0.146 4.514 4.660 0.000 0.000 0.319 94 W C -0.102 176.428 176.519 0.017 0.000 1.207 94 W CA 0.804 58.157 57.345 0.013 0.000 1.291 94 W CB -2.217 27.264 29.460 0.036 0.000 1.159 94 W HN 0.001 nan 8.180 nan 0.000 0.478 95 P HA -0.116 nan 4.420 nan 0.000 0.230 95 P C -0.146 177.212 177.300 0.098 0.000 1.158 95 P CA 1.153 64.342 63.100 0.149 0.000 0.769 95 P CB -0.291 31.471 31.700 0.104 0.000 0.807 99 P HA 0.336 nan 4.420 nan 0.000 0.268 99 P C -2.515 174.744 177.300 -0.070 0.000 1.204 99 P CA -0.484 62.520 63.100 -0.161 0.000 0.768 99 P CB -0.224 31.416 31.700 -0.100 0.000 0.842 100 P HA -0.035 nan 4.420 nan 0.000 0.257 100 P C 0.965 178.273 177.300 0.012 0.000 1.162 100 P CA 1.715 64.828 63.100 0.023 0.000 0.762 100 P CB -0.097 31.691 31.700 0.148 0.000 0.753 101 G N 3.545 112.344 108.800 -0.002 0.000 2.906 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.196 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.196 101 G C 1.118 176.016 174.900 -0.004 0.000 2.215 101 G CA 0.205 45.307 45.100 0.003 0.000 1.518 101 G HN 0.522 nan 8.290 nan 0.000 0.495 102 K N 1.665 122.060 120.400 -0.009 0.000 2.288 102 K HA 0.292 4.612 4.320 -0.000 0.000 0.201 102 K C 1.191 177.780 176.600 -0.018 0.000 1.048 102 K CA 1.279 57.563 56.287 -0.005 0.000 0.956 102 K CB -0.272 32.229 32.500 0.001 0.000 0.746 102 K HN 0.606 nan 8.250 nan 0.000 0.461 103 G N -0.581 108.188 108.800 -0.052 0.000 2.473 103 G HA2 0.564 4.524 3.960 -0.000 0.000 0.321 103 G HA3 0.564 4.524 3.960 -0.000 0.000 0.321 103 G C -0.434 174.416 174.900 -0.083 0.000 1.200 103 G CA -0.213 44.827 45.100 -0.101 0.000 0.963 103 G HN 0.431 nan 8.290 nan 0.000 0.483 104 G N -0.957 107.797 108.800 -0.077 0.000 2.466 104 G HA2 0.543 4.503 3.960 -0.000 0.000 0.316 104 G HA3 0.543 4.503 3.960 -0.000 0.000 0.316 104 G C 0.754 175.727 174.900 0.120 0.000 1.270 104 G CA 0.558 45.648 45.100 -0.018 0.000 0.982 104 G HN 2.806 nan 8.290 nan 0.000 0.506 105 G N -0.829 108.005 108.800 0.056 0.000 2.692 105 G HA2 0.050 4.010 3.960 -0.000 0.000 0.248 105 G HA3 0.050 4.010 3.960 -0.000 0.000 0.248 105 G C 0.124 174.940 174.900 -0.140 0.000 1.340 105 G CA 0.980 46.064 45.100 -0.028 0.000 0.896 105 G HN 1.229 nan 8.290 nan 0.000 0.570 106 K N 1.286 121.420 120.400 -0.444 0.000 2.132 106 K HA 0.562 4.882 4.320 -0.000 0.000 0.241 106 K C -1.879 174.031 176.600 -1.150 0.000 1.000 106 K CA -1.205 54.451 56.287 -1.051 0.000 0.911 106 K CB 1.613 33.502 32.500 -1.019 0.000 1.093 106 K HN 0.490 nan 8.250 nan 0.000 0.460 107 P HA 0.205 nan 4.420 nan 0.000 0.276 107 P C -0.536 176.408 177.300 -0.592 0.000 1.261 107 P CA -0.298 62.069 63.100 -1.221 0.000 0.800 107 P CB 1.098 31.903 31.700 -1.492 0.000 1.066 108 G N -2.282 106.325 108.800 -0.322 0.000 2.975 108 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 108 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 108 G C 0.007 174.838 174.900 -0.115 0.000 1.334 108 G CA -0.114 44.867 45.100 -0.198 0.000 0.843 108 G HN 0.760 nan 8.290 nan 0.000 0.548 109 G N 0.008 108.762 108.800 -0.078 0.000 2.594 109 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.297 109 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.297 109 G C 1.229 176.108 174.900 -0.036 0.000 1.273 109 G CA 0.957 46.031 45.100 -0.043 0.000 0.974 109 G HN 0.791 nan 8.290 nan 0.000 0.552 110 K N -0.595 119.799 120.400 -0.011 0.000 2.026 110 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 110 K C 2.616 179.229 176.600 0.022 0.000 1.048 110 K CA 1.604 57.895 56.287 0.007 0.000 0.929 110 K CB -0.615 31.896 32.500 0.018 0.000 0.713 110 K HN 0.483 nan 8.250 nan 0.000 0.439 111 I N 1.794 122.382 120.570 0.029 0.000 2.151 111 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 111 I C 2.111 178.199 176.117 -0.049 0.000 1.080 111 I CA 1.593 62.920 61.300 0.045 0.000 1.339 111 I CB -0.608 37.462 38.000 0.116 0.000 1.039 111 I HN 0.157 nan 8.210 nan 0.000 0.409 112 A N -0.321 122.416 122.820 -0.138 0.000 1.933 112 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 112 A C 1.963 179.490 177.584 -0.095 0.000 1.175 112 A CA 2.137 54.051 52.037 -0.205 0.000 0.628 112 A CB -1.003 17.842 19.000 -0.259 0.000 0.814 112 A HN 0.511 nan 8.150 nan 0.000 0.444 113 D N -0.417 119.950 120.400 -0.055 0.000 2.117 113 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 113 D C 1.656 177.956 176.300 -0.000 0.000 0.982 113 D CA 0.875 54.857 54.000 -0.031 0.000 0.828 113 D CB -0.208 40.577 40.800 -0.026 0.000 0.967 113 D HN 0.291 nan 8.370 nan 0.000 0.464 114 L N 0.277 121.536 121.223 0.061 0.000 2.156 114 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 114 L C 2.148 179.176 176.870 0.262 0.000 1.095 114 L CA 0.820 55.758 54.840 0.164 0.000 0.770 114 L CB -0.389 41.861 42.059 0.318 0.000 0.914 114 L HN 0.093 nan 8.230 nan 0.000 0.439 115 I N -0.292 120.398 120.570 0.199 0.000 2.361 115 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 115 I C 1.818 178.129 176.117 0.323 0.000 1.133 115 I CA 0.798 62.269 61.300 0.286 0.000 1.413 115 I CB -0.237 37.709 38.000 -0.091 0.000 1.073 115 I HN 0.368 nan 8.210 nan 0.000 0.424 116 N N 0.724 119.503 118.700 0.132 0.000 2.300 116 N HA -0.146 4.594 4.740 -0.000 0.000 0.179 116 N C 1.729 177.245 175.510 0.009 0.000 1.016 116 N CA 0.868 53.969 53.050 0.085 0.000 0.876 116 N CB -0.150 38.347 38.487 0.017 0.000 0.979 116 N HN 0.360 nan 8.380 nan 0.000 0.432 117 K N 0.090 120.424 120.400 -0.112 0.000 2.025 117 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 117 K C 1.243 177.582 176.600 -0.434 0.000 1.049 117 K CA 1.208 57.280 56.287 -0.358 0.000 0.933 117 K CB -0.077 32.026 32.500 -0.663 0.000 0.714 117 K HN -0.018 nan 8.250 nan 0.000 0.438 118 F N -0.840 119.080 119.950 -0.050 0.000 2.473 118 F HA 0.114 4.641 4.527 -0.000 0.000 0.294 118 F C 1.324 176.816 175.800 -0.514 0.000 1.103 118 F CA 0.477 58.296 58.000 -0.302 0.000 1.442 118 F CB 0.117 38.865 39.000 -0.420 0.000 1.097 118 F HN -0.034 nan 8.300 nan 0.000 0.547 119 F N -1.365 118.727 119.950 0.238 0.000 2.724 119 F HA 0.444 4.971 4.527 0.000 0.000 0.306 119 F C 1.983 177.852 175.800 0.116 0.000 1.100 119 F CA 0.461 58.581 58.000 0.199 0.000 1.255 119 F CB 0.147 39.316 39.000 0.281 0.000 1.072 119 F HN 0.034 nan 8.300 nan 0.000 0.589 120 G N 0.474 109.394 108.800 0.199 0.000 2.579 120 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.222 120 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.222 120 G C 0.334 175.305 174.900 0.118 0.000 1.201 120 G CA 0.211 45.380 45.100 0.116 0.000 0.710 120 G HN 0.732 nan 8.290 nan 0.000 0.516 121 S N -1.309 114.494 115.700 0.172 0.000 2.615 121 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 121 S C 0.239 174.944 174.600 0.176 0.000 1.161 121 S CA 0.332 58.614 58.200 0.137 0.000 0.817 121 S CB 1.287 64.540 63.200 0.087 0.000 1.131 121 S HN 1.254 nan 8.310 nan 0.000 0.467 122 F N 1.708 121.652 119.950 -0.010 0.000 2.234 122 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 122 F C 1.936 177.734 175.800 -0.004 0.000 1.087 122 F CA 1.859 59.836 58.000 -0.039 0.000 1.340 122 F CB -0.465 38.432 39.000 -0.172 0.000 1.031 122 F HN 0.729 nan 8.300 nan 0.000 0.500 123 E N 0.552 120.702 120.200 -0.084 0.000 2.058 123 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 123 E C 2.091 178.581 176.600 -0.185 0.000 0.997 123 E CA 1.597 57.888 56.400 -0.182 0.000 0.801 123 E CB -0.369 29.300 29.700 -0.052 0.000 0.746 123 E HN 0.193 nan 8.360 nan 0.000 0.450 124 K N 0.269 120.644 120.400 -0.041 0.000 2.057 124 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 124 K C 1.901 178.496 176.600 -0.010 0.000 1.050 124 K CA 1.133 57.437 56.287 0.029 0.000 0.935 124 K CB -0.726 31.866 32.500 0.154 0.000 0.715 124 K HN 0.194 nan 8.250 nan 0.000 0.439 125 F N 1.429 121.254 119.950 -0.209 0.000 2.126 125 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 125 F C 1.958 177.541 175.800 -0.361 0.000 1.096 125 F CA 2.095 59.779 58.000 -0.527 0.000 1.255 125 F CB -0.317 38.303 39.000 -0.634 0.000 0.997 125 F HN 0.069 nan 8.300 nan 0.000 0.479 126 K N 0.304 120.274 120.400 -0.718 0.000 2.147 126 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 126 K C 2.279 178.686 176.600 -0.322 0.000 1.049 126 K CA 1.638 57.445 56.287 -0.800 0.000 0.936 126 K CB -0.330 31.476 32.500 -1.156 0.000 0.722 126 K HN 0.511 nan 8.250 nan 0.000 0.446 127 E N 0.491 120.544 120.200 -0.245 0.000 2.046 127 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 127 E C 1.885 178.451 176.600 -0.057 0.000 0.982 127 E CA 1.182 57.521 56.400 -0.101 0.000 0.800 127 E CB 0.073 29.733 29.700 -0.066 0.000 0.756 127 E HN 0.357 nan 8.360 nan 0.000 0.449 128 E N -0.478 119.678 120.200 -0.073 0.000 2.077 128 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 128 E C 1.903 178.474 176.600 -0.048 0.000 0.989 128 E CA 1.037 57.426 56.400 -0.018 0.000 0.800 128 E CB -0.182 29.572 29.700 0.089 0.000 0.746 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 F N 0.759 120.523 119.950 -0.310 0.000 2.113 129 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 129 F C 2.464 178.197 175.800 -0.112 0.000 1.103 129 F CA 1.572 59.421 58.000 -0.251 0.000 1.248 129 F CB -0.309 38.429 39.000 -0.438 0.000 0.999 129 F HN -0.040 nan 8.300 nan 0.000 0.475 130 S N -0.122 115.747 115.700 0.281 0.000 2.368 130 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 130 S C 1.901 176.510 174.600 0.016 0.000 1.030 130 S CA 1.159 59.482 58.200 0.206 0.000 0.999 130 S CB -0.344 63.009 63.200 0.256 0.000 0.844 130 S HN 0.407 nan 8.310 nan 0.000 0.459 131 Q N 0.793 120.586 119.800 -0.011 0.000 2.119 131 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 131 Q C 2.446 178.393 176.000 -0.089 0.000 0.972 131 Q CA 1.302 57.078 55.803 -0.044 0.000 0.847 131 Q CB -0.651 28.069 28.738 -0.030 0.000 0.903 131 Q HN 0.568 nan 8.270 nan 0.000 0.433 132 A N 0.738 123.478 122.820 -0.132 0.000 1.898 132 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 132 A C 2.280 179.730 177.584 -0.225 0.000 1.181 132 A CA 1.772 53.698 52.037 -0.184 0.000 0.620 132 A CB -0.585 18.266 19.000 -0.249 0.000 0.819 132 A HN 0.346 nan 8.150 nan 0.000 0.442 133 A N -0.059 122.593 122.820 -0.280 0.000 1.898 133 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 133 A C 2.077 179.544 177.584 -0.195 0.000 1.181 133 A CA 1.679 53.547 52.037 -0.281 0.000 0.620 133 A CB -0.396 18.397 19.000 -0.344 0.000 0.819 133 A HN 0.520 nan 8.150 nan 0.000 0.442 134 K N -0.113 120.197 120.400 -0.151 0.000 2.283 134 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 134 K C 0.379 176.917 176.600 -0.103 0.000 1.048 134 K CA 0.997 57.212 56.287 -0.121 0.000 0.948 134 K CB -0.048 32.400 32.500 -0.086 0.000 0.742 134 K HN 0.385 nan 8.250 nan 0.000 0.458 135 N N 0.891 119.528 118.700 -0.105 0.000 2.273 135 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 135 N C -0.720 174.726 175.510 -0.106 0.000 1.134 135 N CA 0.048 53.043 53.050 -0.092 0.000 0.856 135 N CB 0.965 39.406 38.487 -0.075 0.000 1.068 135 N HN -0.124 nan 8.380 nan 0.000 0.510 136 V N 1.648 121.485 119.914 -0.129 0.000 2.521 136 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 136 V C 0.816 176.827 176.094 -0.138 0.000 1.034 136 V CA -0.254 61.960 62.300 -0.142 0.000 1.045 136 V CB 0.991 32.712 31.823 -0.170 0.000 0.974 136 V HN 0.228 nan 8.190 nan 0.000 0.480 137 E N 4.819 124.940 120.200 -0.132 0.000 2.129 137 E HA 0.477 4.827 4.350 -0.000 0.000 0.283 137 E C 0.712 177.210 176.600 -0.170 0.000 1.080 137 E CA 0.715 57.039 56.400 -0.127 0.000 0.867 137 E CB 0.157 29.794 29.700 -0.105 0.000 1.056 137 E HN 0.950 nan 8.360 nan 0.000 0.404 138 G N 2.462 111.152 108.800 -0.184 0.000 2.503 138 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 138 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 138 G C -0.277 174.402 174.900 -0.368 0.000 1.179 138 G CA -0.326 44.620 45.100 -0.255 0.000 0.944 138 G HN 1.120 nan 8.290 nan 0.000 0.580 139 V N -1.088 118.471 119.914 -0.593 0.000 2.630 139 V HA 1.019 5.139 4.120 -0.000 0.000 0.305 139 V C 0.823 176.382 176.094 -0.892 0.000 1.046 139 V CA 0.886 62.611 62.300 -0.958 0.000 0.934 139 V CB 0.840 31.581 31.823 -1.802 0.000 1.003 139 V HN 2.779 nan 8.190 nan 0.000 0.451 140 G N 2.061 110.422 108.800 -0.732 0.000 2.393 140 G HA2 0.511 4.471 3.960 -0.000 0.000 0.264 140 G HA3 0.511 4.471 3.960 -0.000 0.000 0.264 140 G C -2.376 172.391 174.900 -0.223 0.000 1.221 140 G CA -0.470 44.476 45.100 -0.258 0.000 0.912 140 G HN 0.850 nan 8.290 nan 0.000 0.483 141 W N -0.596 120.622 121.300 -0.137 0.000 3.062 141 W HA 0.803 5.463 4.660 -0.000 0.000 0.336 141 W C -0.064 176.284 176.519 -0.286 0.000 1.224 141 W CA -0.442 56.786 57.345 -0.194 0.000 1.159 141 W CB 1.955 31.312 29.460 -0.171 0.000 1.454 141 W HN 0.966 nan 8.180 nan 0.000 0.569 142 A N 2.342 125.082 122.820 -0.133 0.000 2.342 142 A HA 0.934 5.254 4.320 -0.000 0.000 0.323 142 A C -0.980 176.382 177.584 -0.371 0.000 1.125 142 A CA -0.794 50.971 52.037 -0.453 0.000 0.785 142 A CB 0.669 19.124 19.000 -0.910 0.000 1.221 142 A HN 0.779 nan 8.150 nan 0.000 0.463 143 I N -0.256 120.152 120.570 -0.270 0.000 2.865 143 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 143 I C -1.583 174.634 176.117 0.167 0.000 1.140 143 I CA -1.216 60.096 61.300 0.020 0.000 1.021 143 I CB 2.111 40.132 38.000 0.035 0.000 1.233 143 I HN 0.502 nan 8.210 nan 0.000 0.427 144 L N 6.569 128.046 121.223 0.423 0.000 2.319 144 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 144 L C -0.535 176.528 176.870 0.321 0.000 1.005 144 L CA -0.380 54.748 54.840 0.481 0.000 0.828 144 L CB 1.415 43.894 42.059 0.699 0.000 1.227 144 L HN 0.670 nan 8.230 nan 0.000 0.415 145 V N 2.756 122.819 119.914 0.249 0.000 3.158 145 V HA 0.608 4.728 4.120 -0.000 0.000 0.315 145 V C -1.430 174.781 176.094 0.195 0.000 1.148 145 V CA -0.888 61.528 62.300 0.193 0.000 1.042 145 V CB 1.740 33.637 31.823 0.123 0.000 1.101 145 V HN 0.719 nan 8.190 nan 0.000 0.448 146 Y N 1.057 121.395 120.300 0.063 0.000 2.334 146 Y HA 0.554 5.104 4.550 -0.000 0.000 0.336 146 Y C 0.139 176.039 175.900 0.001 0.000 0.960 146 Y CA -0.523 57.592 58.100 0.025 0.000 1.164 146 Y CB 1.283 39.768 38.460 0.041 0.000 1.155 146 Y HN 0.888 nan 8.280 nan 0.000 0.478 147 E N 9.269 129.180 120.200 -0.483 0.000 1.996 147 E HA 0.159 4.509 4.350 -0.000 0.000 0.280 147 E C -1.983 174.373 176.600 -0.408 0.000 1.092 147 E CA -2.296 53.913 56.400 -0.317 0.000 0.862 147 E CB 1.287 30.829 29.700 -0.264 0.000 1.066 147 E HN 0.502 nan 8.360 nan 0.000 0.396 148 P HA -0.204 nan 4.420 nan 0.000 0.215 148 P C 1.615 178.907 177.300 -0.015 0.000 1.157 148 P CA 0.514 63.627 63.100 0.022 0.000 0.868 148 P CB 0.345 32.108 31.700 0.106 0.000 0.788 149 L N 0.533 121.735 121.223 -0.036 0.000 1.991 149 L HA -0.165 4.175 4.340 -0.000 0.000 0.221 149 L C 1.903 178.754 176.870 -0.031 0.000 1.079 149 L CA 2.156 56.982 54.840 -0.024 0.000 0.778 149 L CB -1.346 40.695 42.059 -0.030 0.000 0.893 149 L HN -0.078 nan 8.230 nan 0.000 0.437 150 E N -0.471 119.685 120.200 -0.075 0.000 2.501 150 E HA 0.095 4.445 4.350 -0.000 0.000 0.201 150 E C -0.348 176.199 176.600 -0.088 0.000 1.016 150 E CA -0.005 56.358 56.400 -0.060 0.000 0.920 150 E CB 0.196 29.859 29.700 -0.061 0.000 1.023 150 E HN 0.498 nan 8.360 nan 0.000 0.474 151 E N 1.604 121.703 120.200 -0.168 0.000 2.291 151 E HA -0.239 4.111 4.350 -0.000 0.000 0.181 151 E C -0.132 176.234 176.600 -0.389 0.000 1.480 151 E CA 0.553 56.802 56.400 -0.252 0.000 0.674 151 E CB -1.229 28.553 29.700 0.136 0.000 1.108 151 E HN 0.384 nan 8.360 nan 0.000 0.357 152 Q N -0.090 119.235 119.800 -0.791 0.000 2.462 152 Q HA 0.638 4.978 4.340 -0.000 0.000 0.285 152 Q C -0.912 174.491 176.000 -0.995 0.000 1.035 152 Q CA -1.123 54.040 55.803 -1.068 0.000 0.799 152 Q CB 1.289 29.500 28.738 -0.878 0.000 1.452 152 Q HN 0.195 nan 8.270 nan 0.000 0.404 153 L N 2.108 122.644 121.223 -1.145 0.000 2.331 153 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 153 L C -0.622 176.151 176.870 -0.162 0.000 1.106 153 L CA -0.361 54.294 54.840 -0.308 0.000 0.824 153 L CB 0.514 42.666 42.059 0.155 0.000 1.142 153 L HN 0.511 nan 8.230 nan 0.000 0.443 154 L N 4.675 125.930 121.223 0.054 0.000 2.422 154 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 154 L C -0.627 176.389 176.870 0.243 0.000 0.984 154 L CA -0.554 54.354 54.840 0.112 0.000 0.819 154 L CB 2.841 44.893 42.059 -0.012 0.000 1.330 154 L HN 0.480 nan 8.230 nan 0.000 0.410 155 I N 3.263 123.994 120.570 0.268 0.000 2.412 155 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 155 I C -0.673 175.475 176.117 0.051 0.000 0.987 155 I CA -0.474 60.941 61.300 0.192 0.000 1.180 155 I CB 1.770 39.891 38.000 0.201 0.000 1.340 155 I HN 0.352 nan 8.210 nan 0.000 0.455 156 L N 5.361 126.569 121.223 -0.024 0.000 2.350 156 L HA 0.483 4.823 4.340 -0.000 0.000 0.260 156 L C -0.671 176.117 176.870 -0.136 0.000 1.015 156 L CA -0.786 54.013 54.840 -0.068 0.000 0.821 156 L CB 2.203 44.228 42.059 -0.056 0.000 1.370 156 L HN 0.501 nan 8.230 nan 0.000 0.416 157 Q N 1.899 121.620 119.800 -0.133 0.000 2.241 157 Q HA 0.572 4.912 4.340 -0.000 0.000 0.254 157 Q C -1.199 174.711 176.000 -0.149 0.000 0.917 157 Q CA -0.681 55.034 55.803 -0.146 0.000 0.919 157 Q CB 2.424 31.084 28.738 -0.128 0.000 1.237 157 Q HN 0.292 nan 8.270 nan 0.000 0.434 158 I N 2.163 122.655 120.570 -0.129 0.000 2.509 158 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 158 I C -0.192 175.897 176.117 -0.047 0.000 1.020 158 I CA -0.490 60.718 61.300 -0.152 0.000 1.088 158 I CB 1.878 39.743 38.000 -0.225 0.000 1.267 158 I HN 0.607 nan 8.210 nan 0.000 0.430 159 E N 5.471 125.631 120.200 -0.066 0.000 2.179 159 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 159 E C -0.229 176.366 176.600 -0.008 0.000 0.945 159 E CA -0.581 55.770 56.400 -0.081 0.000 0.792 159 E CB 1.951 31.585 29.700 -0.109 0.000 1.125 159 E HN 0.413 nan 8.360 nan 0.000 0.397 160 K N 0.520 120.868 120.400 -0.087 0.000 1.957 160 K HA -0.333 3.987 4.320 -0.000 0.000 0.155 160 K C 0.667 177.467 176.600 0.333 0.000 1.342 160 K CA 1.892 58.238 56.287 0.098 0.000 0.382 160 K CB -0.747 31.906 32.500 0.255 0.000 0.664 160 K HN 0.753 nan 8.250 nan 0.000 0.799 161 H N 0.076 119.374 119.070 0.379 0.000 3.440 161 H HA 0.120 4.676 4.556 -0.000 0.000 0.259 161 H C 0.911 176.262 175.328 0.037 0.000 1.120 161 H CA 0.334 56.467 56.048 0.142 0.000 1.191 161 H CB 0.285 29.880 29.762 -0.277 0.000 1.537 161 H HN 0.477 nan 8.280 nan 0.000 0.547 162 N N 0.830 119.644 118.700 0.191 0.000 2.170 162 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 162 N C -0.202 175.377 175.510 0.116 0.000 1.218 162 N CA -0.019 53.141 53.050 0.182 0.000 0.889 162 N CB 0.613 39.206 38.487 0.177 0.000 1.083 162 N HN 0.205 nan 8.380 nan 0.000 0.520 166 A N 1.437 124.326 122.820 0.114 0.000 2.252 166 A HA 0.672 4.992 4.320 -0.000 0.000 0.309 166 A C 0.494 178.101 177.584 0.038 0.000 1.285 166 A CA 0.099 52.164 52.037 0.048 0.000 0.900 166 A CB 0.215 19.228 19.000 0.021 0.000 1.157 166 A HN 0.779 nan 8.150 nan 0.000 0.536 167 A N 3.191 126.025 122.820 0.025 0.000 2.603 167 A HA 0.324 4.644 4.320 -0.000 0.000 0.235 167 A C 0.883 178.469 177.584 0.005 0.000 1.035 167 A CA 1.007 53.051 52.037 0.011 0.000 0.755 167 A CB -0.221 18.785 19.000 0.010 0.000 0.954 167 A HN 1.140 nan 8.150 nan 0.000 0.511 168 D N -1.278 119.120 120.400 -0.002 0.000 2.614 168 D HA -0.235 4.405 4.640 -0.000 0.000 0.182 168 D C 0.614 176.923 176.300 0.015 0.000 1.067 168 D CA 2.072 56.075 54.000 0.005 0.000 1.053 168 D CB -1.976 38.832 40.800 0.014 0.000 1.117 168 D HN 1.372 nan 8.370 nan 0.000 0.438 169 A N 0.695 123.523 122.820 0.014 0.000 2.498 169 A HA 0.254 4.574 4.320 -0.000 0.000 0.239 169 A C 0.609 178.217 177.584 0.039 0.000 1.068 169 A CA 0.402 52.459 52.037 0.034 0.000 0.766 169 A CB 0.422 19.441 19.000 0.032 0.000 1.003 169 A HN 0.028 nan 8.150 nan 0.000 0.497 170 Q N 1.485 121.337 119.800 0.087 0.000 2.314 170 Q HA 0.351 4.691 4.340 -0.000 0.000 0.259 170 Q C -0.541 175.516 176.000 0.094 0.000 0.951 170 Q CA -0.431 55.418 55.803 0.076 0.000 0.909 170 Q CB 1.481 30.277 28.738 0.098 0.000 1.236 170 Q HN 0.475 nan 8.270 nan 0.000 0.444 171 V N 5.057 125.000 119.914 0.048 0.000 2.521 171 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 171 V C 1.484 177.635 176.094 0.095 0.000 1.034 171 V CA 0.374 62.715 62.300 0.068 0.000 1.045 171 V CB 0.301 32.122 31.823 -0.003 0.000 0.974 171 V HN 0.725 nan 8.190 nan 0.000 0.480 172 L N 4.547 125.863 121.223 0.156 0.000 2.362 172 L HA 0.364 4.704 4.340 -0.000 0.000 0.204 172 L C 0.178 177.144 176.870 0.160 0.000 1.060 172 L CA 0.583 55.519 54.840 0.161 0.000 0.827 172 L CB 0.200 42.387 42.059 0.213 0.000 1.027 172 L HN 0.457 nan 8.230 nan 0.000 0.474 173 L N 0.157 121.518 121.223 0.230 0.000 2.464 173 L HA 0.788 5.128 4.340 -0.000 0.000 0.266 173 L C -1.160 175.931 176.870 0.370 0.000 0.965 173 L CA -0.453 54.539 54.840 0.254 0.000 0.833 173 L CB 1.758 43.951 42.059 0.224 0.000 1.296 173 L HN -0.053 nan 8.230 nan 0.000 0.405 174 A N 4.413 127.454 122.820 0.368 0.000 2.371 174 A HA 0.810 5.130 4.320 -0.000 0.000 0.311 174 A C -1.956 175.915 177.584 0.479 0.000 1.068 174 A CA -0.491 51.766 52.037 0.367 0.000 0.744 174 A CB 1.537 20.626 19.000 0.149 0.000 1.239 174 A HN 0.784 nan 8.150 nan 0.000 0.435 175 L N 1.751 123.123 121.223 0.249 0.000 2.356 175 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 175 L C -0.993 175.746 176.870 -0.218 0.000 0.996 175 L CA -0.290 54.429 54.840 -0.202 0.000 0.822 175 L CB 1.714 43.312 42.059 -0.769 0.000 1.256 175 L HN 0.657 nan 8.230 nan 0.000 0.413 176 D N 3.679 123.703 120.400 -0.627 0.000 2.316 176 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 176 D C 0.362 176.375 176.300 -0.479 0.000 1.171 176 D CA -0.035 53.242 54.000 -1.204 0.000 0.856 176 D CB 1.373 41.064 40.800 -1.849 0.000 1.090 176 D HN 0.433 nan 8.370 nan 0.000 0.476 177 V N 1.709 121.378 119.914 -0.408 0.000 3.043 177 V HA 0.387 4.507 4.120 -0.000 0.000 0.357 177 V C 0.088 176.123 176.094 -0.099 0.000 1.372 177 V CA -1.056 61.198 62.300 -0.077 0.000 1.214 177 V CB -1.103 30.660 31.823 -0.099 0.000 1.224 177 V HN 0.267 nan 8.190 nan 0.000 0.507 178 W N 1.446 122.414 121.300 -0.554 0.000 2.190 178 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 178 W C 1.547 177.633 176.519 -0.721 0.000 1.299 178 W CA -0.034 56.910 57.345 -0.667 0.000 1.215 178 W CB 0.653 29.481 29.460 -1.053 0.000 1.147 178 W HN 0.276 nan 8.180 nan 0.000 0.563 179 E N 0.625 120.519 120.200 -0.510 0.000 2.160 179 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 179 E C 1.882 178.067 176.600 -0.691 0.000 0.991 179 E CA 1.720 57.621 56.400 -0.832 0.000 0.810 179 E CB -0.273 29.162 29.700 -0.442 0.000 0.742 179 E HN 0.684 nan 8.360 nan 0.000 0.466 180 H N -0.707 118.133 119.070 -0.382 0.000 2.518 180 H HA 0.150 4.706 4.556 -0.000 0.000 0.289 180 H C 1.764 176.842 175.328 -0.417 0.000 1.051 180 H CA 0.602 56.430 56.048 -0.366 0.000 1.280 180 H CB 0.017 29.438 29.762 -0.569 0.000 1.380 180 H HN 0.110 nan 8.280 nan 0.000 0.566 181 A N 0.644 123.299 122.820 -0.275 0.000 2.206 181 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 181 A C 1.269 178.747 177.584 -0.177 0.000 1.158 181 A CA 0.790 52.702 52.037 -0.208 0.000 0.761 181 A CB -0.533 18.374 19.000 -0.155 0.000 0.801 181 A HN 0.802 nan 8.150 nan 0.000 0.473 182 Y N -7.843 112.283 120.300 -0.290 0.000 2.506 182 Y HA 0.245 4.795 4.550 -0.000 0.000 0.290 182 Y C 1.445 177.359 175.900 0.024 0.000 1.003 182 Y CA -0.427 57.511 58.100 -0.270 0.000 1.082 182 Y CB -0.302 37.581 38.460 -0.962 0.000 1.399 182 Y HN -0.033 nan 8.280 nan 0.000 0.586 183 Y N 2.036 122.145 120.300 -0.319 0.000 2.181 183 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 183 Y C 2.097 178.024 175.900 0.044 0.000 1.179 183 Y CA 2.453 60.495 58.100 -0.096 0.000 1.179 183 Y CB -0.201 38.111 38.460 -0.247 0.000 0.973 183 Y HN 0.269 nan 8.280 nan 0.000 0.519 184 L N -0.552 120.784 121.223 0.188 0.000 2.191 184 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 184 L C 2.462 179.378 176.870 0.077 0.000 1.103 184 L CA 1.777 56.703 54.840 0.144 0.000 0.769 184 L CB -0.339 41.795 42.059 0.125 0.000 0.908 184 L HN 0.346 nan 8.230 nan 0.000 0.438 185 Q N -1.326 118.522 119.800 0.080 0.000 2.388 185 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 185 Q C 1.668 177.578 176.000 -0.150 0.000 0.946 185 Q CA 0.505 56.279 55.803 -0.048 0.000 0.880 185 Q CB 0.222 28.917 28.738 -0.072 0.000 0.997 185 Q HN 0.420 nan 8.270 nan 0.000 0.552 186 Y N 1.140 121.472 120.300 0.053 0.000 2.466 186 Y HA 0.114 4.664 4.550 0.000 0.000 0.272 186 Y C 0.493 176.319 175.900 -0.124 0.000 1.169 186 Y CA -0.145 57.968 58.100 0.022 0.000 1.285 186 Y CB 0.492 39.006 38.460 0.089 0.000 1.078 186 Y HN -0.021 nan 8.280 nan 0.000 0.523 187 K N 0.010 120.281 120.400 -0.215 0.000 1.882 187 K HA -0.322 3.998 4.320 -0.000 0.000 0.199 187 K C 0.898 176.957 176.600 -0.902 0.000 1.562 187 K CA 1.494 57.311 56.287 -0.784 0.000 0.515 187 K CB -1.608 30.700 32.500 -0.319 0.000 0.682 187 K HN 0.477 nan 8.250 nan 0.000 0.843 188 N N 2.198 120.602 118.700 -0.493 0.000 2.512 188 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 188 N C 0.168 175.696 175.510 0.029 0.000 1.073 188 N CA 0.991 54.005 53.050 -0.060 0.000 0.911 188 N CB -0.228 38.299 38.487 0.067 0.000 0.964 188 N HN 0.410 nan 8.380 nan 0.000 0.447 189 D N 1.621 122.019 120.400 -0.002 0.000 2.498 189 D HA 0.046 4.686 4.640 -0.000 0.000 0.229 189 D C 1.205 177.428 176.300 -0.128 0.000 1.188 189 D CA -0.226 53.773 54.000 -0.002 0.000 1.028 189 D CB 0.146 40.986 40.800 0.068 0.000 1.087 189 D HN 0.199 nan 8.370 nan 0.000 0.510 190 R N 1.902 122.250 120.500 -0.253 0.000 2.115 190 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 190 R C 1.898 177.999 176.300 -0.331 0.000 1.111 190 R CA 1.372 57.124 56.100 -0.580 0.000 0.976 190 R CB -0.172 29.881 30.300 -0.413 0.000 0.870 190 R HN 0.436 nan 8.270 nan 0.000 0.445 191 G N -0.183 108.516 108.800 -0.169 0.000 2.446 191 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 191 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 191 G C 1.428 176.282 174.900 -0.076 0.000 1.168 191 G CA 0.958 46.000 45.100 -0.097 0.000 0.771 191 G HN 0.344 nan 8.290 nan 0.000 0.551 192 S N -0.268 115.411 115.700 -0.035 0.000 2.368 192 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 192 S C 1.966 176.477 174.600 -0.147 0.000 1.030 192 S CA 1.301 59.535 58.200 0.057 0.000 0.999 192 S CB -0.443 62.921 63.200 0.273 0.000 0.844 192 S HN 0.548 nan 8.310 nan 0.000 0.459 193 Y N 2.693 122.514 120.300 -0.798 0.000 2.128 193 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 193 Y C 2.129 177.759 175.900 -0.450 0.000 1.154 193 Y CA 1.204 58.548 58.100 -1.261 0.000 1.149 193 Y CB -0.848 36.828 38.460 -1.307 0.000 0.976 193 Y HN 0.030 nan 8.280 nan 0.000 0.505 194 V N 0.930 120.500 119.914 -0.574 0.000 2.343 194 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 194 V C 2.117 178.137 176.094 -0.124 0.000 1.051 194 V CA 2.280 64.283 62.300 -0.495 0.000 1.036 194 V CB -0.715 30.939 31.823 -0.282 0.000 0.654 194 V HN 0.399 nan 8.190 nan 0.000 0.451 195 D N -0.036 120.391 120.400 0.045 0.000 2.117 195 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 195 D C 2.021 178.510 176.300 0.316 0.000 0.982 195 D CA 1.143 55.316 54.000 0.288 0.000 0.828 195 D CB -0.429 40.488 40.800 0.195 0.000 0.967 195 D HN 0.325 nan 8.370 nan 0.000 0.464 196 N N -0.387 118.431 118.700 0.196 0.000 2.459 196 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 196 N C 1.326 176.924 175.510 0.148 0.000 1.046 196 N CA 0.280 53.491 53.050 0.269 0.000 0.904 196 N CB -0.192 38.583 38.487 0.480 0.000 0.964 196 N HN 0.315 nan 8.380 nan 0.000 0.444 197 W N -0.220 120.970 121.300 -0.185 0.000 2.402 197 W HA -0.078 4.582 4.660 -0.000 0.000 0.286 197 W C 1.098 177.458 176.519 -0.265 0.000 1.221 197 W CA 0.803 57.968 57.345 -0.299 0.000 1.257 197 W CB -0.618 28.501 29.460 -0.569 0.000 1.120 197 W HN 0.084 nan 8.180 nan 0.000 0.551 198 W N 0.871 122.061 121.300 -0.183 0.000 2.331 198 W HA -0.191 4.469 4.660 -0.000 0.000 0.291 198 W C 1.904 178.168 176.519 -0.425 0.000 1.214 198 W CA 1.724 58.845 57.345 -0.374 0.000 1.228 198 W CB -1.156 28.303 29.460 -0.001 0.000 1.135 198 W HN -0.050 nan 8.180 nan 0.000 0.537 199 N N -0.141 118.414 118.700 -0.241 0.000 2.635 199 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 199 N C 1.064 176.251 175.510 -0.537 0.000 1.155 199 N CA 1.088 53.855 53.050 -0.472 0.000 0.927 199 N CB -0.069 37.805 38.487 -1.022 0.000 0.976 199 N HN 0.138 nan 8.380 nan 0.000 0.448 200 V N -4.209 115.383 119.914 -0.537 0.000 3.337 200 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 200 V C 0.284 176.060 176.094 -0.530 0.000 1.505 200 V CA -0.472 61.564 62.300 -0.440 0.000 1.072 200 V CB -0.158 31.467 31.823 -0.330 0.000 0.929 200 V HN -0.221 nan 8.190 nan 0.000 0.455 201 V N 2.603 122.093 119.914 -0.705 0.000 2.585 201 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 201 V C 0.699 176.423 176.094 -0.616 0.000 1.035 201 V CA 0.587 62.359 62.300 -0.880 0.000 1.084 201 V CB 0.650 31.757 31.823 -1.194 0.000 0.953 201 V HN 0.725 nan 8.190 nan 0.000 0.483 202 N N 3.507 121.902 118.700 -0.510 0.000 2.767 202 N HA 0.153 4.893 4.740 -0.000 0.000 0.238 202 N C 0.499 175.855 175.510 -0.257 0.000 1.083 202 N CA -0.469 52.422 53.050 -0.264 0.000 0.964 202 N CB 0.250 38.660 38.487 -0.128 0.000 1.252 202 N HN 0.754 nan 8.380 nan 0.000 0.512 203 W N 1.379 122.640 121.300 -0.066 0.000 2.468 203 W HA -0.077 4.583 4.660 0.000 0.000 0.262 203 W C 1.407 177.906 176.519 -0.033 0.000 1.241 203 W CA -0.099 57.215 57.345 -0.051 0.000 1.232 203 W CB 0.307 29.716 29.460 -0.084 0.000 1.124 203 W HN 0.523 nan 8.180 nan 0.000 0.597 204 D N -0.359 120.130 120.400 0.148 0.000 2.183 204 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 204 D C 1.448 177.788 176.300 0.068 0.000 0.969 204 D CA 1.560 55.617 54.000 0.095 0.000 0.842 204 D CB -0.442 40.394 40.800 0.059 0.000 0.957 204 D HN 0.261 nan 8.370 nan 0.000 0.484 205 D N 0.274 120.699 120.400 0.040 0.000 2.091 205 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 205 D C 2.049 178.376 176.300 0.046 0.000 0.980 205 D CA 0.825 54.843 54.000 0.029 0.000 0.831 205 D CB 0.188 40.991 40.800 0.004 0.000 0.987 205 D HN -0.122 nan 8.370 nan 0.000 0.460 206 V N 0.384 120.327 119.914 0.048 0.000 2.392 206 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 206 V C 2.367 178.541 176.094 0.135 0.000 1.059 206 V CA 1.988 64.348 62.300 0.101 0.000 1.051 206 V CB -0.764 31.146 31.823 0.145 0.000 0.658 206 V HN 0.270 nan 8.190 nan 0.000 0.455 207 E N 0.892 121.176 120.200 0.140 0.000 2.031 207 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 207 E C 2.350 178.986 176.600 0.060 0.000 0.994 207 E CA 1.814 58.276 56.400 0.104 0.000 0.800 207 E CB -0.321 29.435 29.700 0.093 0.000 0.752 207 E HN 0.468 nan 8.360 nan 0.000 0.447 208 R N -0.176 120.353 120.500 0.049 0.000 2.073 208 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 208 R C 2.494 178.807 176.300 0.022 0.000 1.134 208 R CA 1.770 57.888 56.100 0.029 0.000 0.952 208 R CB -0.088 30.229 30.300 0.028 0.000 0.850 208 R HN 0.100 nan 8.270 nan 0.000 0.433 209 R N 0.019 120.539 120.500 0.034 0.000 2.105 209 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 209 R C 2.284 178.591 176.300 0.011 0.000 1.135 209 R CA 1.408 57.526 56.100 0.029 0.000 0.967 209 R CB -0.525 29.804 30.300 0.048 0.000 0.861 209 R HN 0.205 nan 8.270 nan 0.000 0.442 210 L N 1.068 122.305 121.223 0.024 0.000 2.083 210 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 210 L C 2.173 178.989 176.870 -0.089 0.000 1.083 210 L CA 1.771 56.599 54.840 -0.019 0.000 0.752 210 L CB -0.396 41.691 42.059 0.045 0.000 0.899 210 L HN 0.086 nan 8.230 nan 0.000 0.433 211 Q N 0.038 119.813 119.800 -0.041 0.000 2.061 211 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 211 Q C 2.184 178.142 176.000 -0.069 0.000 0.984 211 Q CA 1.532 57.306 55.803 -0.049 0.000 0.846 211 Q CB -0.221 28.507 28.738 -0.018 0.000 0.902 211 Q HN 0.509 nan 8.270 nan 0.000 0.421 212 K N 0.445 120.815 120.400 -0.051 0.000 1.991 212 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 212 K C 2.058 178.608 176.600 -0.083 0.000 1.049 212 K CA 1.376 57.636 56.287 -0.045 0.000 0.932 212 K CB -0.888 31.600 32.500 -0.019 0.000 0.717 212 K HN 0.198 nan 8.250 nan 0.000 0.441 213 A N 1.797 124.543 122.820 -0.124 0.000 1.917 213 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 213 A C 2.415 179.750 177.584 -0.415 0.000 1.182 213 A CA 1.592 53.497 52.037 -0.219 0.000 0.633 213 A CB -0.847 17.994 19.000 -0.264 0.000 0.819 213 A HN 0.238 nan 8.150 nan 0.000 0.448 214 L N -0.398 120.553 121.223 -0.454 0.000 2.191 214 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 214 L C 1.043 177.826 176.870 -0.145 0.000 1.103 214 L CA 0.841 55.467 54.840 -0.357 0.000 0.769 214 L CB -0.462 41.466 42.059 -0.218 0.000 0.908 214 L HN 0.354 nan 8.230 nan 0.000 0.438 215 N N 0.425 119.063 118.700 -0.105 0.000 2.362 215 N HA 0.073 4.813 4.740 -0.000 0.000 0.204 215 N C 1.177 176.674 175.510 -0.021 0.000 1.166 215 N CA 0.770 53.794 53.050 -0.044 0.000 0.831 215 N CB 0.345 38.813 38.487 -0.032 0.000 1.008 215 N HN 0.299 nan 8.380 nan 0.000 0.472 216 G N 0.637 109.425 108.800 -0.020 0.000 2.258 216 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 216 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 216 G C -0.016 174.897 174.900 0.021 0.000 1.021 216 G CA 0.473 45.588 45.100 0.026 0.000 0.798 216 G HN 0.430 nan 8.290 nan 0.000 0.507 217 Q N -1.383 118.418 119.800 0.003 0.000 2.378 217 Q HA 0.710 5.050 4.340 -0.000 0.000 0.276 217 Q C 0.566 176.574 176.000 0.012 0.000 1.083 217 Q CA -1.177 54.630 55.803 0.007 0.000 0.856 217 Q CB 1.606 30.343 28.738 -0.001 0.000 1.383 217 Q HN 0.333 nan 8.270 nan 0.000 0.458 218 I N 1.112 121.690 120.570 0.014 0.000 2.575 218 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 218 I C 0.157 176.279 176.117 0.009 0.000 1.085 218 I CA -0.102 61.206 61.300 0.014 0.000 1.403 218 I CB 0.950 38.957 38.000 0.012 0.000 1.409 218 I HN 0.648 nan 8.210 nan 0.000 0.557 219 A N 8.252 131.078 122.820 0.011 0.000 3.215 219 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 219 A C -0.192 177.397 177.584 0.008 0.000 1.517 219 A CA -0.104 51.939 52.037 0.011 0.000 1.221 219 A CB -0.521 18.493 19.000 0.023 0.000 1.160 219 A HN 0.630 nan 8.150 nan 0.000 0.620 220 L N -1.116 120.111 121.223 0.007 0.000 2.341 220 L HA 0.465 4.805 4.340 -0.000 0.000 0.254 220 L C 0.072 176.952 176.870 0.016 0.000 1.040 220 L CA -1.327 53.518 54.840 0.008 0.000 0.837 220 L CB 1.639 43.699 42.059 0.001 0.000 1.425 220 L HN 0.520 nan 8.230 nan 0.000 0.414 221 K N 1.028 121.442 120.400 0.023 0.000 3.077 221 K HA -0.176 4.144 4.320 -0.000 0.000 0.264 221 K C -0.751 175.863 176.600 0.023 0.000 1.008 221 K CA 0.415 56.718 56.287 0.027 0.000 0.740 221 K CB -0.856 31.660 32.500 0.027 0.000 1.273 221 K HN 0.358 nan 8.250 nan 0.000 0.477 222 L N 0.000 121.237 121.223 0.023 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.852 54.840 0.021 0.000 0.813 222 L CB 0.000 42.069 42.059 0.016 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502