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 1oc8_1_B DATA FIRST_RESID 17 DATA SEQUENCE SGLKKFFPYS TNVLKGAAAD IALPSLAGKT VFFYFSASWC PPCRAFTPQL DATA SEQUENCE IDFYKAHAEK KNFEVMLISW DESAEDFKDY YAKMPWLALP FEDRKGMEFL DATA SEQUENCE TTGFDVKSIP TLVGVEADSG NIITTQARTM VVKDPEAKDF PWPNVE 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.683 174.600 0.139 0.000 1.055 17 S CA 0.000 58.258 58.200 0.097 0.000 1.107 17 S CB 0.000 63.258 63.200 0.096 0.000 0.593 18 G N 0.455 109.345 108.800 0.150 0.000 2.446 18 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 18 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 18 G C 1.203 176.321 174.900 0.364 0.000 1.168 18 G CA 1.169 46.397 45.100 0.214 0.000 0.771 18 G HN 0.852 nan 8.290 nan 0.000 0.551 19 L N 1.010 122.417 121.223 0.306 0.000 2.093 19 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 19 L C 2.906 180.103 176.870 0.545 0.000 1.085 19 L CA 2.325 57.386 54.840 0.369 0.000 0.755 19 L CB -0.577 41.603 42.059 0.202 0.000 0.904 19 L HN 0.200 nan 8.230 nan 0.000 0.435 20 K N -0.568 120.054 120.400 0.371 0.000 2.211 20 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 20 K C 2.092 178.894 176.600 0.336 0.000 1.047 20 K CA 1.232 57.721 56.287 0.336 0.000 0.935 20 K CB -0.450 32.156 32.500 0.176 0.000 0.728 20 K HN 0.425 nan 8.250 nan 0.000 0.452 21 K N -0.475 120.108 120.400 0.305 0.000 2.283 21 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 21 K C 1.738 178.421 176.600 0.139 0.000 1.048 21 K CA 1.110 57.490 56.287 0.155 0.000 0.948 21 K CB -0.380 32.166 32.500 0.077 0.000 0.742 21 K HN 0.422 nan 8.250 nan 0.000 0.458 22 F N -0.474 119.545 119.950 0.115 0.000 2.748 22 F HA 0.047 4.574 4.527 0.000 0.000 0.299 22 F C 0.499 176.071 175.800 -0.380 0.000 1.154 22 F CA 0.360 58.314 58.000 -0.077 0.000 1.446 22 F CB -0.020 38.879 39.000 -0.168 0.000 1.112 22 F HN -0.168 nan 8.300 nan 0.000 0.584 23 F N 0.642 120.722 119.950 0.217 0.000 2.542 23 F HA 0.335 4.861 4.527 -0.002 0.000 0.323 23 F C -1.680 174.042 175.800 -0.130 0.000 1.411 23 F CA -2.046 56.010 58.000 0.093 0.000 1.124 23 F CB 0.198 39.292 39.000 0.157 0.000 1.331 23 F HN -0.222 nan 8.300 nan 0.000 0.560 24 P HA -0.125 nan 4.420 nan 0.000 0.226 24 P C 0.423 177.353 177.300 -0.617 0.000 1.153 24 P CA 1.499 64.228 63.100 -0.617 0.000 0.777 24 P CB 0.057 31.055 31.700 -1.169 0.000 0.794 25 Y N -1.608 118.647 120.300 -0.075 0.000 2.500 25 Y HA 0.315 4.865 4.550 -0.002 0.000 0.246 25 Y C 0.884 176.802 175.900 0.030 0.000 1.146 25 Y CA -0.209 57.873 58.100 -0.029 0.000 1.230 25 Y CB 0.434 38.868 38.460 -0.043 0.000 1.214 25 Y HN -0.207 nan 8.280 nan 0.000 0.526 26 S N -0.080 115.741 115.700 0.202 0.000 2.502 26 S HA 0.267 4.736 4.470 -0.001 0.000 0.304 26 S C 0.916 175.577 174.600 0.102 0.000 1.097 26 S CA -0.366 57.932 58.200 0.164 0.000 1.045 26 S CB 1.314 64.644 63.200 0.216 0.000 1.019 26 S HN 0.403 nan 8.310 nan 0.000 0.481 27 T N -0.307 114.281 114.554 0.056 0.000 3.037 27 T HA 0.217 4.566 4.350 -0.001 0.000 0.251 27 T C 0.380 175.073 174.700 -0.012 0.000 1.079 27 T CA 0.107 62.218 62.100 0.020 0.000 1.067 27 T CB -0.042 68.839 68.868 0.022 0.000 0.948 27 T HN 0.408 nan 8.240 nan 0.000 0.496 28 N N 1.262 119.961 118.700 -0.001 0.000 2.265 28 N HA 0.626 5.365 4.740 -0.001 0.000 0.300 28 N C -1.080 174.418 175.510 -0.020 0.000 1.148 28 N CA -0.541 52.501 53.050 -0.013 0.000 0.772 28 N CB 2.800 41.297 38.487 0.016 0.000 1.434 28 N HN 0.274 nan 8.380 nan 0.000 0.481 29 V N -1.671 118.224 119.914 -0.031 0.000 3.001 29 V HA 0.631 4.750 4.120 -0.001 0.000 0.314 29 V C -0.156 175.966 176.094 0.047 0.000 1.099 29 V CA -1.042 61.253 62.300 -0.008 0.000 0.989 29 V CB 1.611 33.389 31.823 -0.075 0.000 1.040 29 V HN 0.420 nan 8.190 nan 0.000 0.434 30 L N 1.844 123.115 121.223 0.080 0.000 2.395 30 L HA 0.666 5.005 4.340 -0.001 0.000 0.269 30 L C -0.077 176.915 176.870 0.205 0.000 1.133 30 L CA -0.301 54.627 54.840 0.147 0.000 0.812 30 L CB 1.109 43.267 42.059 0.164 0.000 1.125 30 L HN 0.741 nan 8.230 nan 0.000 0.452 31 K N 1.923 122.462 120.400 0.231 0.000 2.668 31 K HA 0.532 4.851 4.320 -0.001 0.000 0.246 31 K C -0.335 176.363 176.600 0.164 0.000 0.976 31 K CA 0.180 56.591 56.287 0.207 0.000 0.902 31 K CB 1.252 33.825 32.500 0.121 0.000 1.172 31 K HN 0.729 nan 8.250 nan 0.000 0.452 32 G N 2.415 111.284 108.800 0.115 0.000 3.085 32 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.455 32 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.455 32 G C -0.081 174.821 174.900 0.002 0.000 1.592 32 G CA -0.305 44.733 45.100 -0.104 0.000 1.083 32 G HN 0.970 nan 8.290 nan 0.000 0.574 33 A N 0.561 123.324 122.820 -0.096 0.000 2.425 33 A HA 0.813 5.132 4.320 -0.001 0.000 0.242 33 A C 1.700 179.313 177.584 0.048 0.000 1.077 33 A CA 2.238 54.290 52.037 0.025 0.000 0.781 33 A CB 0.311 19.291 19.000 -0.032 0.000 1.020 33 A HN 2.941 nan 8.150 nan 0.000 0.494 34 A N -0.358 122.514 122.820 0.087 0.000 2.666 34 A HA 0.104 4.423 4.320 -0.001 0.000 0.229 34 A C 1.164 178.791 177.584 0.072 0.000 0.648 34 A CA 1.358 53.434 52.037 0.066 0.000 1.273 34 A CB -2.144 16.875 19.000 0.032 0.000 1.323 34 A HN 2.742 nan 8.150 nan 0.000 0.692 35 A N 0.335 123.201 122.820 0.078 0.000 2.303 35 A HA 0.638 4.957 4.320 -0.001 0.000 0.317 35 A C -0.230 177.411 177.584 0.095 0.000 1.149 35 A CA 0.531 52.611 52.037 0.072 0.000 0.822 35 A CB 0.337 19.370 19.000 0.056 0.000 1.131 35 A HN 1.396 nan 8.150 nan 0.000 0.493 36 D N -0.786 119.658 120.400 0.073 0.000 2.581 36 D HA 0.655 5.294 4.640 -0.001 0.000 0.232 36 D C -0.558 175.770 176.300 0.046 0.000 1.143 36 D CA -0.499 53.543 54.000 0.070 0.000 0.881 36 D CB 1.227 42.068 40.800 0.068 0.000 1.500 36 D HN 0.690 nan 8.370 nan 0.000 0.458 37 I N -2.953 117.637 120.570 0.034 0.000 2.865 37 I HA 0.808 4.977 4.170 -0.001 0.000 0.302 37 I C -0.589 175.527 176.117 -0.003 0.000 1.140 37 I CA -1.796 59.514 61.300 0.017 0.000 1.021 37 I CB 2.132 40.142 38.000 0.017 0.000 1.233 37 I HN 0.589 nan 8.210 nan 0.000 0.427 38 A N 4.288 127.105 122.820 -0.005 0.000 2.511 38 A HA 0.288 4.607 4.320 -0.001 0.000 0.242 38 A C -0.008 177.551 177.584 -0.042 0.000 1.069 38 A CA -0.239 51.788 52.037 -0.016 0.000 0.763 38 A CB 0.067 19.063 19.000 -0.006 0.000 1.001 38 A HN 0.755 nan 8.150 nan 0.000 0.498 39 L N 5.433 126.611 121.223 -0.075 0.000 2.737 39 L HA 0.091 4.431 4.340 -0.001 0.000 0.279 39 L C -1.443 175.375 176.870 -0.086 0.000 1.200 39 L CA -0.224 54.532 54.840 -0.141 0.000 0.952 39 L CB -0.275 41.680 42.059 -0.174 0.000 1.240 39 L HN 0.597 nan 8.230 nan 0.000 0.486 40 P HA 0.206 nan 4.420 nan 0.000 0.279 40 P C 0.034 177.323 177.300 -0.018 0.000 1.252 40 P CA -0.354 62.724 63.100 -0.036 0.000 0.811 40 P CB 1.219 32.904 31.700 -0.024 0.000 1.035 41 S N 1.445 117.150 115.700 0.008 0.000 2.446 41 S HA -0.036 4.434 4.470 -0.001 0.000 0.225 41 S C 1.281 175.901 174.600 0.034 0.000 1.016 41 S CA 0.105 58.324 58.200 0.031 0.000 0.943 41 S CB -1.093 62.127 63.200 0.033 0.000 0.786 41 S HN 0.470 nan 8.310 nan 0.000 0.508 42 L N 0.466 121.702 121.223 0.023 0.000 3.737 42 L HA -0.208 4.131 4.340 -0.001 0.000 0.418 42 L C 0.660 177.549 176.870 0.032 0.000 1.216 42 L CA -0.122 54.734 54.840 0.027 0.000 0.915 42 L CB -2.731 39.344 42.059 0.026 0.000 1.834 42 L HN 0.548 nan 8.230 nan 0.000 0.943 43 A N 0.150 122.988 122.820 0.031 0.000 2.540 43 A HA 0.404 4.723 4.320 -0.001 0.000 0.239 43 A C 1.672 179.274 177.584 0.031 0.000 1.061 43 A CA 1.023 53.080 52.037 0.033 0.000 0.758 43 A CB 0.272 19.289 19.000 0.029 0.000 0.991 43 A HN 1.458 nan 8.150 nan 0.000 0.502 44 G N 1.523 110.343 108.800 0.033 0.000 2.245 44 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 44 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 44 G C 0.443 175.370 174.900 0.044 0.000 0.985 44 G CA 1.118 46.238 45.100 0.034 0.000 0.625 44 G HN 0.881 nan 8.290 nan 0.000 0.536 45 K N 0.432 120.861 120.400 0.048 0.000 2.090 45 K HA 0.557 4.876 4.320 -0.001 0.000 0.249 45 K C -0.075 176.565 176.600 0.065 0.000 0.995 45 K CA -0.207 56.124 56.287 0.074 0.000 0.914 45 K CB 0.831 33.376 32.500 0.076 0.000 1.057 45 K HN 0.070 nan 8.250 nan 0.000 0.462 46 T N 1.269 115.890 114.554 0.111 0.000 2.799 46 T HA 0.278 4.627 4.350 -0.001 0.000 0.286 46 T C -0.556 174.124 174.700 -0.034 0.000 0.973 46 T CA -0.622 61.474 62.100 -0.008 0.000 1.035 46 T CB 0.876 69.738 68.868 -0.009 0.000 0.932 46 T HN 0.131 nan 8.240 nan 0.000 0.469 47 V N 4.508 124.315 119.914 -0.178 0.000 2.409 47 V HA 0.471 4.591 4.120 -0.001 0.000 0.291 47 V C -0.772 175.130 176.094 -0.320 0.000 1.020 47 V CA -0.880 61.318 62.300 -0.171 0.000 0.848 47 V CB 0.907 32.630 31.823 -0.165 0.000 0.990 47 V HN 0.760 nan 8.190 nan 0.000 0.430 48 F N 4.489 124.378 119.950 -0.102 0.000 2.404 48 F HA 0.588 5.113 4.527 -0.004 0.000 0.354 48 F C -0.069 175.552 175.800 -0.298 0.000 1.122 48 F CA -0.568 57.360 58.000 -0.119 0.000 1.080 48 F CB 1.089 40.011 39.000 -0.131 0.000 1.131 48 F HN 0.316 nan 8.300 nan 0.000 0.471 49 F N 3.741 123.694 119.950 0.005 0.000 2.411 49 F HA 0.219 4.745 4.527 -0.001 0.000 0.355 49 F C -0.373 175.369 175.800 -0.097 0.000 1.117 49 F CA -0.769 57.139 58.000 -0.154 0.000 1.139 49 F CB 0.508 39.310 39.000 -0.329 0.000 1.120 49 F HN 0.304 nan 8.300 nan 0.000 0.493 50 Y N 5.281 125.447 120.300 -0.223 0.000 2.402 50 Y HA 0.444 4.995 4.550 0.001 0.000 0.332 50 Y C -1.364 174.401 175.900 -0.224 0.000 0.960 50 Y CA -2.315 55.681 58.100 -0.175 0.000 1.228 50 Y CB 0.045 38.332 38.460 -0.289 0.000 1.120 50 Y HN 0.379 nan 8.280 nan 0.000 0.491 51 F N 4.069 123.869 119.950 -0.251 0.000 2.421 51 F HA 0.509 5.035 4.527 -0.002 0.000 0.358 51 F C 0.659 176.022 175.800 -0.728 0.000 1.115 51 F CA 0.194 57.913 58.000 -0.468 0.000 1.160 51 F CB 1.123 39.804 39.000 -0.531 0.000 1.123 51 F HN 0.413 nan 8.300 nan 0.000 0.508 52 S N 2.062 117.448 115.700 -0.524 0.000 2.615 52 S HA 0.928 5.397 4.470 -0.001 0.000 0.269 52 S C -1.540 172.857 174.600 -0.338 0.000 1.161 52 S CA -0.270 57.618 58.200 -0.520 0.000 0.817 52 S CB 1.469 64.222 63.200 -0.746 0.000 1.131 52 S HN 0.942 nan 8.310 nan 0.000 0.467 53 A N 0.630 123.112 122.820 -0.563 0.000 2.608 53 A HA 0.645 4.964 4.320 -0.001 0.000 0.292 53 A C 0.723 177.565 177.584 -1.237 0.000 1.066 53 A CA 0.195 51.691 52.037 -0.903 0.000 0.676 53 A CB 0.503 18.828 19.000 -1.124 0.000 1.277 53 A HN 1.563 nan 8.150 nan 0.000 0.413 54 S N 0.215 115.157 115.700 -1.263 0.000 2.419 54 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 54 S C 1.229 175.691 174.600 -0.231 0.000 1.016 54 S CA 1.714 59.484 58.200 -0.716 0.000 0.974 54 S CB -0.586 62.419 63.200 -0.324 0.000 0.786 54 S HN 1.276 nan 8.310 nan 0.000 0.492 55 W N 0.507 121.731 121.300 -0.127 0.000 3.377 55 W HA 0.493 5.154 4.660 0.000 0.000 0.277 55 W C 0.173 176.695 176.519 0.004 0.000 1.311 55 W CA -0.890 56.438 57.345 -0.028 0.000 1.703 55 W CB -1.290 28.175 29.460 0.008 0.000 1.095 55 W HN 0.324 nan 8.180 nan 0.000 0.715 56 C N 4.233 123.491 119.300 -0.070 0.000 2.294 56 C HA 0.350 4.809 4.460 -0.001 0.000 0.319 56 C C -0.669 174.331 174.990 0.018 0.000 1.164 56 C CA -2.032 56.956 59.018 -0.051 0.000 1.497 56 C CB 0.521 28.065 27.740 -0.328 0.000 2.061 56 C HN -0.108 nan 8.230 nan 0.000 0.438 57 P HA -0.063 nan 4.420 nan 0.000 0.215 57 P C -1.390 175.957 177.300 0.078 0.000 1.157 57 P CA 1.935 65.082 63.100 0.077 0.000 0.868 57 P CB -0.641 31.107 31.700 0.080 0.000 0.788 58 P HA -0.091 nan 4.420 nan 0.000 0.220 58 P C 1.096 178.474 177.300 0.130 0.000 1.148 58 P CA 1.110 64.254 63.100 0.075 0.000 0.803 58 P CB -0.575 31.145 31.700 0.033 0.000 0.782 59 C N 0.045 119.413 119.300 0.112 0.000 2.432 59 C HA -0.067 4.393 4.460 -0.001 0.000 0.277 59 C C 2.992 178.140 174.990 0.264 0.000 1.249 59 C CA 0.865 60.007 59.018 0.207 0.000 1.725 59 C CB -1.748 26.026 27.740 0.057 0.000 2.028 59 C HN 0.258 nan 8.230 nan 0.000 0.477 60 R N 0.791 121.398 120.500 0.178 0.000 2.120 60 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 60 R C 2.135 178.523 176.300 0.147 0.000 1.123 60 R CA 1.600 57.800 56.100 0.168 0.000 0.975 60 R CB -0.274 30.099 30.300 0.123 0.000 0.866 60 R HN 0.527 nan 8.270 nan 0.000 0.446 61 A N -0.241 122.669 122.820 0.150 0.000 1.930 61 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 61 A C 1.807 179.501 177.584 0.184 0.000 1.176 61 A CA 0.713 52.832 52.037 0.137 0.000 0.632 61 A CB -0.468 18.603 19.000 0.119 0.000 0.819 61 A HN 0.474 nan 8.150 nan 0.000 0.445 62 F N 1.121 121.112 119.950 0.068 0.000 2.270 62 F HA -0.010 4.516 4.527 -0.002 0.000 0.295 62 F C 2.323 178.160 175.800 0.061 0.000 1.087 62 F CA 1.841 59.868 58.000 0.046 0.000 1.365 62 F CB -0.745 38.279 39.000 0.042 0.000 1.056 62 F HN 0.172 nan 8.300 nan 0.000 0.506 63 T N 2.283 116.857 114.554 0.033 0.000 2.624 63 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 63 T C -0.496 174.133 174.700 -0.118 0.000 1.041 63 T CA 2.483 64.568 62.100 -0.025 0.000 1.159 63 T CB -1.414 67.574 68.868 0.200 0.000 0.863 63 T HN 0.202 nan 8.240 nan 0.000 0.434 64 P HA -0.054 nan 4.420 nan 0.000 0.218 64 P C 1.574 178.823 177.300 -0.085 0.000 1.148 64 P CA 1.123 64.184 63.100 -0.066 0.000 0.822 64 P CB -0.101 31.583 31.700 -0.027 0.000 0.784 65 Q N -1.171 118.541 119.800 -0.146 0.000 2.119 65 Q HA -0.124 4.215 4.340 -0.001 0.000 0.201 65 Q C 2.018 177.902 176.000 -0.193 0.000 0.972 65 Q CA 0.917 56.645 55.803 -0.126 0.000 0.847 65 Q CB -0.737 27.952 28.738 -0.082 0.000 0.903 65 Q HN 0.182 nan 8.270 nan 0.000 0.433 66 L N 0.608 121.525 121.223 -0.511 0.000 2.109 66 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 66 L C 1.900 178.835 176.870 0.109 0.000 1.086 66 L CA 1.406 55.993 54.840 -0.420 0.000 0.760 66 L CB -0.187 41.339 42.059 -0.889 0.000 0.910 66 L HN 0.188 nan 8.230 nan 0.000 0.437 67 I N -0.473 120.162 120.570 0.108 0.000 2.226 67 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 67 I C 1.974 178.193 176.117 0.170 0.000 1.100 67 I CA 1.277 62.661 61.300 0.141 0.000 1.374 67 I CB -0.520 37.430 38.000 -0.084 0.000 1.057 67 I HN 0.270 nan 8.210 nan 0.000 0.413 68 D N 0.635 121.094 120.400 0.099 0.000 2.117 68 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 68 D C 1.952 178.333 176.300 0.134 0.000 0.987 68 D CA 1.383 55.431 54.000 0.079 0.000 0.829 68 D CB -0.396 40.438 40.800 0.057 0.000 0.961 68 D HN 0.259 nan 8.370 nan 0.000 0.460 69 F N 0.350 120.360 119.950 0.100 0.000 2.146 69 F HA -0.223 4.308 4.527 0.006 0.000 0.298 69 F C 2.300 178.276 175.800 0.294 0.000 1.096 69 F CA 0.987 59.113 58.000 0.209 0.000 1.275 69 F CB -0.362 38.759 39.000 0.202 0.000 1.008 69 F HN -0.094 nan 8.300 nan 0.000 0.480 70 Y N 2.007 122.576 120.300 0.448 0.000 2.114 70 Y HA -0.257 4.294 4.550 0.003 0.000 0.284 70 Y C 2.668 178.625 175.900 0.094 0.000 1.143 70 Y CA 2.473 60.826 58.100 0.420 0.000 1.135 70 Y CB -0.642 38.111 38.460 0.490 0.000 0.980 70 Y HN 0.060 nan 8.280 nan 0.000 0.499 71 K N 0.684 121.133 120.400 0.083 0.000 2.097 71 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 71 K C 1.818 178.261 176.600 -0.263 0.000 1.050 71 K CA 1.671 57.889 56.287 -0.115 0.000 0.938 71 K CB -0.778 31.697 32.500 -0.041 0.000 0.718 71 K HN 0.360 nan 8.250 nan 0.000 0.442 72 A N 0.468 123.078 122.820 -0.351 0.000 2.132 72 A HA 0.004 4.324 4.320 -0.001 0.000 0.213 72 A C 1.036 178.108 177.584 -0.853 0.000 1.154 72 A CA 0.568 52.228 52.037 -0.628 0.000 0.753 72 A CB -0.227 18.283 19.000 -0.817 0.000 0.826 72 A HN 0.485 nan 8.150 nan 0.000 0.469 73 H N -2.562 116.288 119.070 -0.367 0.000 3.680 73 H HA 0.352 4.902 4.556 -0.009 0.000 0.260 73 H C 2.096 177.101 175.328 -0.538 0.000 1.183 73 H CA 0.366 56.163 56.048 -0.417 0.000 1.159 73 H CB -0.292 29.094 29.762 -0.627 0.000 1.567 73 H HN 0.417 nan 8.280 nan 0.000 0.648 74 A N 1.723 124.131 122.820 -0.686 0.000 1.863 74 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 74 A C 2.300 179.366 177.584 -0.864 0.000 1.233 74 A CA 2.527 53.787 52.037 -1.295 0.000 0.655 74 A CB -0.350 17.942 19.000 -1.181 0.000 0.839 74 A HN 0.284 nan 8.150 nan 0.000 0.454 75 E N -0.676 119.211 120.200 -0.521 0.000 2.017 75 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 75 E C 2.338 178.793 176.600 -0.242 0.000 0.997 75 E CA 1.842 58.047 56.400 -0.324 0.000 0.804 75 E CB -0.327 29.229 29.700 -0.241 0.000 0.757 75 E HN 0.381 nan 8.360 nan 0.000 0.448 76 K N -0.142 120.132 120.400 -0.211 0.000 2.074 76 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 76 K C 2.343 178.868 176.600 -0.124 0.000 1.048 76 K CA 2.234 58.439 56.287 -0.137 0.000 0.926 76 K CB -0.881 31.556 32.500 -0.104 0.000 0.713 76 K HN 0.307 nan 8.250 nan 0.000 0.444 77 K N 0.117 120.410 120.400 -0.179 0.000 2.459 77 K HA 0.124 4.444 4.320 -0.001 0.000 0.193 77 K C 0.929 177.554 176.600 0.041 0.000 1.030 77 K CA 1.010 57.223 56.287 -0.124 0.000 1.026 77 K CB -1.045 31.253 32.500 -0.338 0.000 0.809 77 K HN 0.720 nan 8.250 nan 0.000 0.504 78 N N -0.524 118.121 118.700 -0.092 0.000 2.708 78 N HA -0.167 4.572 4.740 -0.001 0.000 0.255 78 N C -0.454 175.138 175.510 0.137 0.000 1.046 78 N CA 1.020 54.057 53.050 -0.023 0.000 0.715 78 N CB -2.124 36.385 38.487 0.037 0.000 0.895 78 N HN 0.756 nan 8.380 nan 0.000 0.545 79 F N -1.384 118.631 119.950 0.108 0.000 2.650 79 F HA 0.916 5.440 4.527 -0.005 0.000 0.320 79 F C -0.054 175.883 175.800 0.228 0.000 1.091 79 F CA -1.267 56.864 58.000 0.219 0.000 0.962 79 F CB 1.455 40.742 39.000 0.479 0.000 1.363 79 F HN 0.016 nan 8.300 nan 0.000 0.482 80 E N 0.385 120.948 120.200 0.605 0.000 2.392 80 E HA 0.779 5.128 4.350 -0.001 0.000 0.269 80 E C -2.056 174.850 176.600 0.509 0.000 0.924 80 E CA -0.907 55.788 56.400 0.492 0.000 0.784 80 E CB 2.460 32.299 29.700 0.231 0.000 1.292 80 E HN 0.670 nan 8.360 nan 0.000 0.447 81 V N 2.999 123.114 119.914 0.335 0.000 2.656 81 V HA 0.561 4.680 4.120 -0.001 0.000 0.307 81 V C -0.467 175.512 176.094 -0.191 0.000 1.051 81 V CA -0.712 61.549 62.300 -0.064 0.000 0.893 81 V CB 1.758 33.223 31.823 -0.596 0.000 0.999 81 V HN 0.775 nan 8.190 nan 0.000 0.426 82 M N 4.680 124.102 119.600 -0.296 0.000 2.263 82 M HA 0.562 5.041 4.480 -0.001 0.000 0.295 82 M C -1.551 174.670 176.300 -0.133 0.000 1.028 82 M CA -0.943 54.255 55.300 -0.171 0.000 0.921 82 M CB 1.808 34.312 32.600 -0.160 0.000 1.601 82 M HN 0.645 nan 8.290 nan 0.000 0.440 83 L N 6.516 127.760 121.223 0.034 0.000 2.360 83 L HA 0.404 4.743 4.340 -0.001 0.000 0.276 83 L C -1.223 175.680 176.870 0.055 0.000 1.121 83 L CA 0.266 55.161 54.840 0.092 0.000 0.845 83 L CB 0.380 42.605 42.059 0.277 0.000 1.143 83 L HN 0.502 nan 8.230 nan 0.000 0.452 84 I N 4.888 125.394 120.570 -0.107 0.000 2.359 84 I HA 0.229 4.398 4.170 -0.001 0.000 0.284 84 I C 0.255 176.418 176.117 0.077 0.000 1.018 84 I CA -0.155 61.092 61.300 -0.089 0.000 1.173 84 I CB 0.696 38.357 38.000 -0.565 0.000 1.326 84 I HN 0.667 nan 8.210 nan 0.000 0.462 85 S N 5.767 121.657 115.700 0.317 0.000 2.489 85 S HA 0.263 4.733 4.470 -0.001 0.000 0.277 85 S C -0.127 174.828 174.600 0.591 0.000 1.230 85 S CA -0.253 58.222 58.200 0.459 0.000 1.053 85 S CB 0.410 64.073 63.200 0.772 0.000 0.955 85 S HN 0.480 nan 8.310 nan 0.000 0.488 86 W N 3.067 124.491 121.300 0.208 0.000 3.305 86 W HA 0.345 5.005 4.660 0.000 0.000 0.392 86 W C 0.253 177.025 176.519 0.421 0.000 1.121 86 W CA -1.472 56.038 57.345 0.277 0.000 1.909 86 W CB -0.736 28.858 29.460 0.223 0.000 1.065 86 W HN 0.612 nan 8.180 nan 0.000 0.714 87 D N 0.038 120.791 120.400 0.588 0.000 2.378 87 D HA -0.032 4.607 4.640 -0.001 0.000 0.238 87 D C 1.132 177.796 176.300 0.606 0.000 1.180 87 D CA 0.465 54.796 54.000 0.551 0.000 0.895 87 D CB 1.356 42.399 40.800 0.405 0.000 1.192 87 D HN -0.049 nan 8.370 nan 0.000 0.438 88 E N -0.687 119.784 120.200 0.451 0.000 2.318 88 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 88 E C 0.761 177.535 176.600 0.290 0.000 0.998 88 E CA 0.034 56.620 56.400 0.309 0.000 0.859 88 E CB 0.306 30.101 29.700 0.158 0.000 0.812 88 E HN 0.587 nan 8.360 nan 0.000 0.492 89 S N -1.838 113.961 115.700 0.165 0.000 2.596 89 S HA 0.727 5.196 4.470 -0.001 0.000 0.270 89 S C 1.042 175.271 174.600 -0.618 0.000 1.155 89 S CA -0.350 57.842 58.200 -0.013 0.000 0.827 89 S CB 1.419 64.628 63.200 0.015 0.000 1.130 89 S HN 0.133 nan 8.310 nan 0.000 0.467 90 A N 0.772 123.238 122.820 -0.591 0.000 1.933 90 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 90 A C 1.754 179.202 177.584 -0.227 0.000 1.175 90 A CA 1.911 53.556 52.037 -0.652 0.000 0.628 90 A CB -1.124 17.800 19.000 -0.126 0.000 0.814 90 A HN 0.851 nan 8.150 nan 0.000 0.444 91 E N 0.636 120.772 120.200 -0.107 0.000 2.051 91 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 91 E C 1.548 178.150 176.600 0.003 0.000 0.991 91 E CA 1.412 57.802 56.400 -0.017 0.000 0.799 91 E CB -0.364 29.338 29.700 0.003 0.000 0.748 91 E HN 0.551 nan 8.360 nan 0.000 0.449 92 D N -0.323 120.070 120.400 -0.010 0.000 2.117 92 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 92 D C 1.638 177.994 176.300 0.094 0.000 0.987 92 D CA 0.635 54.662 54.000 0.046 0.000 0.829 92 D CB -0.357 40.486 40.800 0.072 0.000 0.961 92 D HN 0.124 nan 8.370 nan 0.000 0.460 93 F N 1.788 121.660 119.950 -0.131 0.000 2.069 93 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 93 F C 2.192 178.060 175.800 0.113 0.000 1.113 93 F CA 1.670 59.664 58.000 -0.011 0.000 1.214 93 F CB -0.064 38.776 39.000 -0.266 0.000 0.978 93 F HN -0.203 nan 8.300 nan 0.000 0.474 94 K N 0.081 120.571 120.400 0.149 0.000 2.032 94 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 94 K C 1.756 178.355 176.600 -0.003 0.000 1.048 94 K CA 2.111 58.455 56.287 0.096 0.000 0.927 94 K CB -0.394 32.182 32.500 0.127 0.000 0.712 94 K HN 0.267 nan 8.250 nan 0.000 0.441 95 D N -0.632 119.782 120.400 0.025 0.000 2.178 95 D HA -0.154 4.485 4.640 -0.001 0.000 0.202 95 D C 1.660 177.974 176.300 0.022 0.000 0.974 95 D CA 0.867 54.877 54.000 0.017 0.000 0.841 95 D CB -0.172 40.654 40.800 0.044 0.000 0.953 95 D HN 0.293 nan 8.370 nan 0.000 0.478 96 Y N -0.011 120.230 120.300 -0.099 0.000 2.243 96 Y HA -0.192 4.357 4.550 -0.001 0.000 0.293 96 Y C 2.096 177.917 175.900 -0.131 0.000 1.124 96 Y CA 0.946 58.989 58.100 -0.096 0.000 1.159 96 Y CB -0.472 37.951 38.460 -0.062 0.000 1.008 96 Y HN -0.070 nan 8.280 nan 0.000 0.527 97 Y N 0.509 120.526 120.300 -0.472 0.000 2.373 97 Y HA 0.052 4.601 4.550 -0.002 0.000 0.293 97 Y C 2.271 177.936 175.900 -0.392 0.000 1.129 97 Y CA 0.728 58.501 58.100 -0.546 0.000 1.226 97 Y CB -0.794 37.216 38.460 -0.749 0.000 1.000 97 Y HN 0.135 nan 8.280 nan 0.000 0.549 98 A N 0.470 123.029 122.820 -0.436 0.000 2.076 98 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 98 A C 1.898 179.219 177.584 -0.440 0.000 1.160 98 A CA 1.684 53.466 52.037 -0.425 0.000 0.653 98 A CB -0.532 18.337 19.000 -0.220 0.000 0.801 98 A HN 0.519 nan 8.150 nan 0.000 0.455 99 K N -0.957 119.188 120.400 -0.425 0.000 2.469 99 K HA 0.343 4.662 4.320 -0.001 0.000 0.201 99 K C -0.351 175.942 176.600 -0.511 0.000 1.028 99 K CA 0.059 56.115 56.287 -0.385 0.000 1.170 99 K CB 0.159 32.492 32.500 -0.278 0.000 0.874 99 K HN 0.482 nan 8.250 nan 0.000 0.507 100 M N 1.017 120.197 119.600 -0.700 0.000 2.535 100 M HA 0.243 4.722 4.480 -0.001 0.000 0.314 100 M C -1.919 173.804 176.300 -0.961 0.000 1.153 100 M CA -1.929 52.783 55.300 -0.980 0.000 0.924 100 M CB 2.057 34.033 32.600 -1.040 0.000 1.710 100 M HN -0.194 nan 8.290 nan 0.000 0.451 101 P HA 0.080 nan 4.420 nan 0.000 0.257 101 P C -0.753 176.341 177.300 -0.343 0.000 1.241 101 P CA 0.551 63.324 63.100 -0.545 0.000 0.816 101 P CB 0.089 31.611 31.700 -0.297 0.000 1.150 102 W N 0.648 121.810 121.300 -0.230 0.000 2.474 102 W HA 0.572 5.230 4.660 -0.004 0.000 0.567 102 W C -0.017 176.571 176.519 0.116 0.000 1.678 102 W CA -1.110 56.149 57.345 -0.142 0.000 1.707 102 W CB -0.920 28.297 29.460 -0.406 0.000 2.723 102 W HN -0.401 nan 8.180 nan 0.000 0.739 103 L N 1.502 123.031 121.223 0.511 0.000 2.416 103 L HA 0.785 5.125 4.340 -0.001 0.000 0.262 103 L C 0.037 177.080 176.870 0.288 0.000 1.093 103 L CA -1.274 53.770 54.840 0.339 0.000 0.801 103 L CB 0.830 42.994 42.059 0.176 0.000 1.191 103 L HN 0.652 nan 8.230 nan 0.000 0.459 104 A N 1.333 124.192 122.820 0.065 0.000 2.520 104 A HA 0.591 4.911 4.320 -0.001 0.000 0.298 104 A C -1.322 176.299 177.584 0.062 0.000 1.051 104 A CA -0.553 51.451 52.037 -0.054 0.000 0.690 104 A CB 1.573 20.200 19.000 -0.622 0.000 1.281 104 A HN 0.515 nan 8.150 nan 0.000 0.402 105 L N 2.818 124.137 121.223 0.161 0.000 2.410 105 L HA 0.451 4.790 4.340 -0.001 0.000 0.273 105 L C -2.213 174.719 176.870 0.103 0.000 1.144 105 L CA -1.189 53.771 54.840 0.201 0.000 0.863 105 L CB 0.186 42.417 42.059 0.286 0.000 1.140 105 L HN 0.411 nan 8.230 nan 0.000 0.463 106 P HA -0.091 nan 4.420 nan 0.000 0.262 106 P C 0.230 177.401 177.300 -0.215 0.000 1.182 106 P CA 0.325 63.402 63.100 -0.038 0.000 0.761 106 P CB 0.227 31.938 31.700 0.019 0.000 0.795 107 F N 3.934 123.441 119.950 -0.738 0.000 2.161 107 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 107 F C 1.634 177.262 175.800 -0.286 0.000 1.089 107 F CA 1.823 59.373 58.000 -0.750 0.000 1.282 107 F CB -0.270 38.105 39.000 -1.042 0.000 1.010 107 F HN 0.312 nan 8.300 nan 0.000 0.485 108 E N -0.402 119.705 120.200 -0.156 0.000 2.267 108 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 108 E C 0.785 177.275 176.600 -0.183 0.000 0.998 108 E CA 1.104 57.426 56.400 -0.130 0.000 0.830 108 E CB -0.578 29.113 29.700 -0.014 0.000 0.751 108 E HN 0.273 nan 8.360 nan 0.000 0.491 109 D N 0.413 120.717 120.400 -0.161 0.000 2.619 109 D HA 0.048 4.687 4.640 -0.001 0.000 0.224 109 D C 0.557 176.760 176.300 -0.162 0.000 1.133 109 D CA -0.072 53.865 54.000 -0.105 0.000 1.017 109 D CB 0.011 40.825 40.800 0.023 0.000 1.077 109 D HN -0.105 nan 8.370 nan 0.000 0.503 110 R N 1.431 121.781 120.500 -0.249 0.000 2.115 110 R HA -0.017 4.323 4.340 -0.001 0.000 0.226 110 R C 1.646 177.852 176.300 -0.156 0.000 1.100 110 R CA 0.597 56.547 56.100 -0.250 0.000 0.980 110 R CB 0.021 30.146 30.300 -0.291 0.000 0.875 110 R HN 0.385 nan 8.270 nan 0.000 0.445 111 K N -0.266 119.993 120.400 -0.235 0.000 2.097 111 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 111 K C 2.133 178.690 176.600 -0.072 0.000 1.049 111 K CA 1.365 57.465 56.287 -0.312 0.000 0.933 111 K CB -0.268 31.720 32.500 -0.855 0.000 0.717 111 K HN 0.240 nan 8.250 nan 0.000 0.442 112 G N 1.715 110.538 108.800 0.038 0.000 2.422 112 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 112 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 112 G C 1.415 176.486 174.900 0.286 0.000 1.146 112 G CA 0.534 45.811 45.100 0.295 0.000 0.769 112 G HN 0.138 nan 8.290 nan 0.000 0.547 113 M N 0.650 120.364 119.600 0.190 0.000 2.132 113 M HA -0.009 4.470 4.480 -0.001 0.000 0.263 113 M C 2.186 178.670 176.300 0.307 0.000 1.065 113 M CA 1.440 56.895 55.300 0.257 0.000 1.122 113 M CB -0.625 32.081 32.600 0.177 0.000 1.365 113 M HN 0.122 nan 8.290 nan 0.000 0.411 114 E N -0.249 120.067 120.200 0.194 0.000 2.077 114 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 114 E C 1.906 178.639 176.600 0.223 0.000 0.989 114 E CA 1.261 57.758 56.400 0.162 0.000 0.800 114 E CB -0.797 28.943 29.700 0.067 0.000 0.746 114 E HN 0.605 nan 8.360 nan 0.000 0.452 115 F N 1.397 121.424 119.950 0.128 0.000 2.095 115 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 115 F C 2.198 178.051 175.800 0.087 0.000 1.104 115 F CA 1.284 59.350 58.000 0.109 0.000 1.232 115 F CB -0.151 38.950 39.000 0.168 0.000 0.987 115 F HN -0.078 nan 8.300 nan 0.000 0.475 116 L N -0.925 120.498 121.223 0.334 0.000 2.156 116 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 116 L C 2.313 179.440 176.870 0.428 0.000 1.095 116 L CA 1.467 56.516 54.840 0.348 0.000 0.770 116 L CB -1.027 41.321 42.059 0.481 0.000 0.914 116 L HN 0.101 nan 8.230 nan 0.000 0.439 117 T N -1.064 113.749 114.554 0.431 0.000 2.746 117 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 117 T C 1.911 176.654 174.700 0.071 0.000 1.039 117 T CA 1.991 64.255 62.100 0.272 0.000 1.142 117 T CB -0.226 68.885 68.868 0.405 0.000 0.866 117 T HN 0.332 nan 8.240 nan 0.000 0.444 118 T N 1.020 115.581 114.554 0.011 0.000 2.737 118 T HA -0.010 4.340 4.350 -0.001 0.000 0.265 118 T C 2.270 176.852 174.700 -0.197 0.000 1.038 118 T CA 1.262 63.304 62.100 -0.097 0.000 1.144 118 T CB -0.848 67.939 68.868 -0.135 0.000 0.866 118 T HN 0.505 nan 8.240 nan 0.000 0.434 119 G N 0.407 109.009 108.800 -0.330 0.000 2.440 119 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.218 119 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.218 119 G C 1.034 175.670 174.900 -0.441 0.000 1.154 119 G CA 0.444 45.241 45.100 -0.505 0.000 0.767 119 G HN 0.484 nan 8.290 nan 0.000 0.552 120 F N 0.168 120.009 119.950 -0.182 0.000 2.765 120 F HA 0.238 4.764 4.527 -0.001 0.000 0.302 120 F C 0.911 176.604 175.800 -0.179 0.000 1.111 120 F CA -0.173 57.731 58.000 -0.160 0.000 1.359 120 F CB 0.140 39.048 39.000 -0.153 0.000 1.097 120 F HN 0.088 nan 8.300 nan 0.000 0.577 121 D N 0.921 121.304 120.400 -0.030 0.000 2.697 121 D HA -0.177 4.462 4.640 -0.001 0.000 0.238 121 D C -0.703 175.566 176.300 -0.052 0.000 1.152 121 D CA 0.161 54.136 54.000 -0.042 0.000 0.666 121 D CB -0.934 39.842 40.800 -0.040 0.000 1.037 121 D HN -0.046 nan 8.370 nan 0.000 0.423 122 V N 1.842 121.695 119.914 -0.101 0.000 2.405 122 V HA 0.136 4.255 4.120 -0.001 0.000 0.264 122 V C 1.613 177.757 176.094 0.084 0.000 1.048 122 V CA 0.197 62.393 62.300 -0.173 0.000 0.966 122 V CB 1.498 32.974 31.823 -0.579 0.000 1.015 122 V HN 0.212 nan 8.190 nan 0.000 0.477 123 K N 2.674 123.113 120.400 0.065 0.000 2.354 123 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 123 K C 0.452 177.198 176.600 0.244 0.000 1.038 123 K CA 0.333 56.715 56.287 0.157 0.000 1.052 123 K CB 0.673 33.214 32.500 0.068 0.000 0.861 123 K HN 0.798 nan 8.250 nan 0.000 0.535 124 S N 0.113 115.888 115.700 0.125 0.000 2.615 124 S HA 0.523 4.992 4.470 -0.001 0.000 0.268 124 S C -1.178 173.290 174.600 -0.221 0.000 1.146 124 S CA -1.277 56.972 58.200 0.082 0.000 0.818 124 S CB 0.870 64.115 63.200 0.074 0.000 1.111 124 S HN 0.193 nan 8.310 nan 0.000 0.465 125 I N -1.627 118.809 120.570 -0.224 0.000 2.828 125 I HA 0.776 4.945 4.170 -0.001 0.000 0.302 125 I C -2.864 173.151 176.117 -0.169 0.000 1.101 125 I CA -2.749 58.348 61.300 -0.339 0.000 1.031 125 I CB 2.258 39.900 38.000 -0.596 0.000 1.231 125 I HN 0.489 nan 8.210 nan 0.000 0.427 126 P HA 0.243 nan 4.420 nan 0.000 0.275 126 P C -0.741 176.493 177.300 -0.111 0.000 1.227 126 P CA 0.045 63.079 63.100 -0.109 0.000 0.781 126 P CB 1.245 33.009 31.700 0.107 0.000 0.906 127 T N 3.013 117.525 114.554 -0.071 0.000 2.848 127 T HA 0.461 4.810 4.350 -0.001 0.000 0.285 127 T C -0.850 173.960 174.700 0.182 0.000 0.995 127 T CA -0.318 61.765 62.100 -0.028 0.000 0.970 127 T CB 0.837 69.602 68.868 -0.172 0.000 0.976 127 T HN 0.249 nan 8.240 nan 0.000 0.441 128 L N 4.862 126.156 121.223 0.118 0.000 2.372 128 L HA 0.842 5.181 4.340 -0.001 0.000 0.274 128 L C -1.162 175.796 176.870 0.147 0.000 0.988 128 L CA -0.669 54.276 54.840 0.174 0.000 0.833 128 L CB 1.507 43.610 42.059 0.074 0.000 1.236 128 L HN 0.478 nan 8.230 nan 0.000 0.410 129 V N 4.526 124.552 119.914 0.186 0.000 2.656 129 V HA 0.930 5.049 4.120 -0.001 0.000 0.307 129 V C -0.121 176.103 176.094 0.215 0.000 1.051 129 V CA 0.040 62.427 62.300 0.144 0.000 0.893 129 V CB 1.944 33.730 31.823 -0.062 0.000 0.999 129 V HN 0.860 nan 8.190 nan 0.000 0.426 130 G N 4.980 113.853 108.800 0.121 0.000 2.416 130 G HA2 0.638 4.597 3.960 -0.001 0.000 0.324 130 G HA3 0.638 4.597 3.960 -0.001 0.000 0.324 130 G C -0.791 174.032 174.900 -0.128 0.000 1.194 130 G CA -0.098 44.804 45.100 -0.330 0.000 0.922 130 G HN 1.425 nan 8.290 nan 0.000 0.467 131 V N 0.044 119.904 119.914 -0.090 0.000 2.864 131 V HA 0.710 4.829 4.120 -0.001 0.000 0.314 131 V C -0.186 175.879 176.094 -0.048 0.000 1.073 131 V CA -1.295 61.026 62.300 0.036 0.000 0.956 131 V CB 2.019 33.963 31.823 0.202 0.000 1.023 131 V HN 0.770 nan 8.190 nan 0.000 0.435 132 E N 2.379 122.579 120.200 0.000 0.000 2.129 132 E HA 0.513 4.862 4.350 -0.001 0.000 0.283 132 E C 1.141 177.756 176.600 0.025 0.000 1.080 132 E CA 0.209 56.609 56.400 -0.000 0.000 0.867 132 E CB 1.549 31.258 29.700 0.014 0.000 1.056 132 E HN 1.010 nan 8.360 nan 0.000 0.404 133 A N 4.977 127.804 122.820 0.011 0.000 1.940 133 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 133 A C 1.502 179.122 177.584 0.060 0.000 1.176 133 A CA 1.837 53.887 52.037 0.022 0.000 0.631 133 A CB -0.283 18.731 19.000 0.024 0.000 0.814 133 A HN 0.745 nan 8.150 nan 0.000 0.446 134 D N -0.330 120.103 120.400 0.055 0.000 2.117 134 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 134 D C 2.386 178.733 176.300 0.077 0.000 0.982 134 D CA 1.969 56.006 54.000 0.061 0.000 0.828 134 D CB -0.178 40.649 40.800 0.045 0.000 0.967 134 D HN 0.605 nan 8.370 nan 0.000 0.464 135 S N -1.937 113.811 115.700 0.080 0.000 2.505 135 S HA 0.326 4.795 4.470 -0.001 0.000 0.216 135 S C 1.756 176.436 174.600 0.133 0.000 1.018 135 S CA 0.662 58.914 58.200 0.088 0.000 0.911 135 S CB 0.940 64.177 63.200 0.062 0.000 0.818 135 S HN 0.285 nan 8.310 nan 0.000 0.497 136 G N 1.267 110.176 108.800 0.181 0.000 2.159 136 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.256 136 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.256 136 G C -0.244 174.817 174.900 0.268 0.000 0.977 136 G CA 0.040 45.342 45.100 0.336 0.000 0.652 136 G HN 0.599 nan 8.290 nan 0.000 0.531 137 N N -0.145 118.645 118.700 0.150 0.000 2.529 137 N HA 0.544 5.283 4.740 -0.001 0.000 0.278 137 N C 0.625 176.207 175.510 0.121 0.000 1.146 137 N CA -0.334 52.780 53.050 0.106 0.000 0.980 137 N CB 0.849 39.372 38.487 0.060 0.000 1.124 137 N HN 0.287 nan 8.380 nan 0.000 0.458 138 I N 3.033 123.674 120.570 0.120 0.000 2.533 138 I HA -0.038 4.131 4.170 -0.001 0.000 0.284 138 I C 0.843 177.000 176.117 0.066 0.000 1.109 138 I CA -0.127 61.255 61.300 0.137 0.000 1.412 138 I CB 0.496 38.594 38.000 0.165 0.000 1.396 138 I HN 0.546 nan 8.210 nan 0.000 0.543 139 I N 3.453 124.039 120.570 0.027 0.000 2.512 139 I HA 0.022 4.191 4.170 -0.001 0.000 0.247 139 I C 1.139 177.256 176.117 -0.000 0.000 1.094 139 I CA 1.258 62.545 61.300 -0.022 0.000 1.427 139 I CB -0.494 37.442 38.000 -0.107 0.000 1.149 139 I HN 0.523 nan 8.210 nan 0.000 0.438 140 T N 0.167 114.736 114.554 0.025 0.000 2.933 140 T HA 0.385 4.734 4.350 -0.001 0.000 0.305 140 T C 0.432 175.201 174.700 0.116 0.000 1.092 140 T CA -0.221 61.929 62.100 0.085 0.000 1.008 140 T CB 1.390 70.346 68.868 0.147 0.000 1.102 140 T HN 0.269 nan 8.240 nan 0.000 0.469 141 T N 0.861 115.468 114.554 0.088 0.000 3.085 141 T HA 0.161 4.510 4.350 -0.001 0.000 0.264 141 T C 0.921 175.632 174.700 0.019 0.000 1.019 141 T CA -0.078 62.060 62.100 0.064 0.000 0.910 141 T CB -0.071 68.824 68.868 0.044 0.000 1.059 141 T HN 0.707 nan 8.240 nan 0.000 0.542 142 Q N 0.133 119.946 119.800 0.022 0.000 2.159 142 Q HA 0.621 4.960 4.340 -0.001 0.000 0.217 142 Q C 1.775 177.666 176.000 -0.182 0.000 0.818 142 Q CA -0.009 55.748 55.803 -0.077 0.000 1.008 142 Q CB 0.173 28.863 28.738 -0.080 0.000 1.148 142 Q HN 0.351 nan 8.270 nan 0.000 0.491 143 A N 1.818 124.600 122.820 -0.064 0.000 1.972 143 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 143 A C 2.195 179.559 177.584 -0.367 0.000 1.169 143 A CA 1.208 53.129 52.037 -0.193 0.000 0.635 143 A CB -0.485 18.582 19.000 0.112 0.000 0.810 143 A HN 0.308 nan 8.150 nan 0.000 0.446 144 R N -0.369 119.944 120.500 -0.311 0.000 2.152 144 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 144 R C 1.462 177.454 176.300 -0.514 0.000 1.117 144 R CA 2.016 57.793 56.100 -0.538 0.000 0.981 144 R CB -0.570 29.394 30.300 -0.559 0.000 0.870 144 R HN 0.495 nan 8.270 nan 0.000 0.451 145 T N 0.352 114.670 114.554 -0.393 0.000 3.010 145 T HA 0.075 4.424 4.350 -0.001 0.000 0.252 145 T C 1.677 176.141 174.700 -0.394 0.000 1.047 145 T CA 0.362 62.265 62.100 -0.329 0.000 1.140 145 T CB 0.131 68.844 68.868 -0.259 0.000 0.885 145 T HN 0.049 nan 8.240 nan 0.000 0.464 146 M N 1.161 120.373 119.600 -0.647 0.000 2.349 146 M HA 0.118 4.598 4.480 -0.001 0.000 0.266 146 M C 2.233 178.011 176.300 -0.871 0.000 1.076 146 M CA 0.608 55.306 55.300 -1.004 0.000 1.126 146 M CB -1.057 30.301 32.600 -2.071 0.000 1.392 146 M HN 0.102 nan 8.290 nan 0.000 0.440 147 V N 0.513 120.003 119.914 -0.707 0.000 2.594 147 V HA -0.178 3.941 4.120 -0.001 0.000 0.253 147 V C 2.452 178.520 176.094 -0.042 0.000 1.069 147 V CA 1.694 63.752 62.300 -0.403 0.000 1.082 147 V CB -0.851 30.754 31.823 -0.363 0.000 0.680 147 V HN 0.434 nan 8.190 nan 0.000 0.469 148 V N -2.868 117.016 119.914 -0.051 0.000 2.825 148 V HA 0.071 4.190 4.120 -0.001 0.000 0.246 148 V C 2.046 178.144 176.094 0.007 0.000 1.068 148 V CA 1.032 63.351 62.300 0.031 0.000 1.088 148 V CB -0.505 31.343 31.823 0.042 0.000 0.733 148 V HN 0.405 nan 8.190 nan 0.000 0.468 149 K N 0.554 120.912 120.400 -0.071 0.000 2.243 149 K HA 0.050 4.369 4.320 -0.001 0.000 0.201 149 K C 0.479 177.087 176.600 0.014 0.000 1.051 149 K CA 1.203 57.460 56.287 -0.049 0.000 0.970 149 K CB 0.079 32.513 32.500 -0.111 0.000 0.755 149 K HN 0.505 nan 8.250 nan 0.000 0.465 150 D N 0.057 120.485 120.400 0.046 0.000 2.607 150 D HA 0.159 4.798 4.640 -0.001 0.000 0.318 150 D C -2.237 174.287 176.300 0.372 0.000 1.212 150 D CA -2.263 51.868 54.000 0.217 0.000 0.861 150 D CB 1.034 42.047 40.800 0.356 0.000 1.064 150 D HN -0.190 nan 8.370 nan 0.000 0.500 151 P HA -0.109 nan 4.420 nan 0.000 0.218 151 P C 0.843 178.373 177.300 0.382 0.000 1.148 151 P CA 0.877 64.215 63.100 0.396 0.000 0.822 151 P CB 0.336 32.183 31.700 0.245 0.000 0.784 152 E N -1.007 119.336 120.200 0.238 0.000 2.502 152 E HA 0.180 4.529 4.350 -0.001 0.000 0.194 152 E C 0.687 177.135 176.600 -0.252 0.000 1.062 152 E CA 0.350 56.828 56.400 0.130 0.000 0.867 152 E CB -0.518 29.250 29.700 0.114 0.000 0.888 152 E HN 0.078 nan 8.360 nan 0.000 0.510 153 A N 0.142 122.873 122.820 -0.148 0.000 2.578 153 A HA -0.263 4.056 4.320 -0.001 0.000 0.298 153 A C 1.496 179.061 177.584 -0.031 0.000 1.472 153 A CA 1.440 53.389 52.037 -0.148 0.000 0.734 153 A CB -2.275 16.095 19.000 -1.049 0.000 1.091 153 A HN 0.379 nan 8.150 nan 0.000 0.426 154 K N -0.384 120.108 120.400 0.152 0.000 2.019 154 K HA 0.296 4.616 4.320 -0.001 0.000 0.209 154 K C 1.996 178.676 176.600 0.133 0.000 1.032 154 K CA 1.813 58.172 56.287 0.120 0.000 0.947 154 K CB -1.380 31.203 32.500 0.139 0.000 0.757 154 K HN 1.752 nan 8.250 nan 0.000 0.444 155 D N -0.073 120.478 120.400 0.251 0.000 2.392 155 D HA 0.193 4.832 4.640 -0.001 0.000 0.228 155 D C 0.573 176.747 176.300 -0.210 0.000 1.003 155 D CA 0.202 54.321 54.000 0.199 0.000 0.917 155 D CB -0.806 40.257 40.800 0.437 0.000 0.890 155 D HN 0.475 nan 8.370 nan 0.000 0.532 156 F N 1.124 120.645 119.950 -0.714 0.000 2.595 156 F HA 0.255 4.782 4.527 0.001 0.000 0.359 156 F C -1.209 174.230 175.800 -0.602 0.000 1.147 156 F CA -1.900 55.292 58.000 -1.347 0.000 1.341 156 F CB 1.320 39.777 39.000 -0.904 0.000 1.104 156 F HN -0.090 nan 8.300 nan 0.000 0.603 157 P HA -0.017 nan 4.420 nan 0.000 0.249 157 P C -0.790 176.027 177.300 -0.806 0.000 1.544 157 P CA 0.095 62.025 63.100 -1.949 0.000 0.932 157 P CB -0.329 30.494 31.700 -1.462 0.000 1.524 158 W N -1.715 119.475 121.300 -0.185 0.000 6.351 158 W HA -0.133 4.526 4.660 -0.001 0.000 0.403 158 W C -2.260 174.205 176.519 -0.090 0.000 1.540 158 W CA -0.979 56.313 57.345 -0.088 0.000 1.055 158 W CB -2.891 26.531 29.460 -0.062 0.000 2.721 158 W HN 0.267 nan 8.180 nan 0.000 1.542 159 P HA 0.007 nan 4.420 nan 0.000 0.266 159 P C 0.793 178.123 177.300 0.049 0.000 1.195 159 P CA 0.927 64.035 63.100 0.013 0.000 0.768 159 P CB 0.512 32.197 31.700 -0.024 0.000 0.838 160 N N 0.991 119.717 118.700 0.043 0.000 2.658 160 N HA 0.214 4.953 4.740 -0.001 0.000 0.238 160 N C 0.029 175.557 175.510 0.030 0.000 1.495 160 N CA -0.039 53.034 53.050 0.039 0.000 0.883 160 N CB -0.794 37.721 38.487 0.046 0.000 1.463 160 N HN 0.343 nan 8.380 nan 0.000 0.531 161 V N -2.415 117.513 119.914 0.024 0.000 6.559 161 V HA 0.140 4.259 4.120 -0.001 0.000 0.350 161 V C 0.153 176.266 176.094 0.032 0.000 0.427 161 V CA 2.385 64.698 62.300 0.022 0.000 0.706 161 V CB -2.418 29.416 31.823 0.018 0.000 0.281 161 V HN 1.312 nan 8.190 nan 0.000 1.130 162 E N 0.000 120.222 120.200 0.036 0.000 2.725 162 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 162 E CA 0.000 nan 56.400 nan 0.000 0.976 162 E CB 0.000 nan 29.700 nan 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440