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 3njc_1_B DATA FIRST_RESID -2 DATA SEQUENCE HSHXKSKFEA SIDNLKEIEX NAYAYELIRE IVLPDXLGQD YSSXXYWAGK DATA SEQUENCE HLARKFPLES WEEFPAFFEE AGWGTLTNVS AKKQELEFEL EGPIISNRLK DATA SEQUENCE HQKEPCFQLE AGFIAEQIQL XNDQIAESYE QVKKRADKVV LTVKWD 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.346 175.328 0.029 0.000 0.993 -2 H CA 0.000 56.111 56.048 0.105 0.000 1.023 -2 H CB 0.000 29.992 29.762 0.384 0.000 1.292 -1 S N 1.425 117.095 115.700 -0.050 0.000 2.489 -1 S HA 0.555 5.023 4.470 -0.004 0.000 0.291 -1 S C -0.114 174.474 174.600 -0.020 0.000 1.151 -1 S CA 0.029 58.225 58.200 -0.006 0.000 1.082 -1 S CB 0.475 63.678 63.200 0.006 0.000 1.019 -1 S HN 1.115 nan 8.310 nan 0.000 0.492 3 S N 0.316 116.005 115.700 -0.019 0.000 2.608 3 S HA 0.123 4.591 4.470 -0.004 0.000 0.261 3 S C 1.122 175.732 174.600 0.016 0.000 1.314 3 S CA -0.317 57.900 58.200 0.029 0.000 0.992 3 S CB 1.471 64.734 63.200 0.105 0.000 0.935 3 S HN 0.792 nan 8.310 nan 0.000 0.564 4 K N -0.090 120.333 120.400 0.038 0.000 2.063 4 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 4 K C 1.873 178.504 176.600 0.052 0.000 1.048 4 K CA 1.598 57.902 56.287 0.028 0.000 0.928 4 K CB -0.412 32.113 32.500 0.041 0.000 0.713 4 K HN 0.689 nan 8.250 nan 0.000 0.442 5 F N 2.142 122.092 119.950 -0.000 0.000 2.134 5 F HA -0.145 4.374 4.527 -0.014 0.000 0.299 5 F C 1.744 177.559 175.800 0.024 0.000 1.097 5 F CA 1.756 59.764 58.000 0.014 0.000 1.264 5 F CB -0.129 38.886 39.000 0.024 0.000 1.001 5 F HN 0.124 nan 8.300 nan 0.000 0.479 6 E N 0.237 120.398 120.200 -0.065 0.000 2.118 6 E HA -0.202 4.145 4.350 -0.004 0.000 0.195 6 E C 2.311 178.786 176.600 -0.209 0.000 0.992 6 E CA 1.039 57.357 56.400 -0.136 0.000 0.804 6 E CB -0.396 29.326 29.700 0.038 0.000 0.741 6 E HN 0.529 nan 8.360 nan 0.000 0.458 7 A N 1.148 123.855 122.820 -0.189 0.000 1.968 7 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 7 A C 2.256 179.738 177.584 -0.171 0.000 1.169 7 A CA 1.490 53.418 52.037 -0.181 0.000 0.638 7 A CB -0.432 18.483 19.000 -0.143 0.000 0.812 7 A HN 0.309 nan 8.150 nan 0.000 0.446 8 S N 0.688 116.257 115.700 -0.219 0.000 2.453 8 S HA -0.109 4.358 4.470 -0.004 0.000 0.231 8 S C 1.749 176.213 174.600 -0.227 0.000 1.005 8 S CA 0.967 59.051 58.200 -0.194 0.000 0.949 8 S CB -0.944 62.160 63.200 -0.161 0.000 0.774 8 S HN 0.852 nan 8.310 nan 0.000 0.510 9 I N -0.822 119.554 120.570 -0.324 0.000 3.176 9 I HA 0.021 4.189 4.170 -0.004 0.000 0.275 9 I C 1.169 177.213 176.117 -0.121 0.000 1.298 9 I CA 0.948 62.102 61.300 -0.243 0.000 1.445 9 I CB -0.451 37.384 38.000 -0.274 0.000 1.075 9 I HN -0.069 nan 8.210 nan 0.000 0.482 10 D N 2.857 123.202 120.400 -0.093 0.000 2.149 10 D HA -0.197 4.440 4.640 -0.004 0.000 0.198 10 D C 1.543 177.804 176.300 -0.065 0.000 0.990 10 D CA 1.784 55.747 54.000 -0.063 0.000 0.839 10 D CB -0.470 40.300 40.800 -0.049 0.000 0.948 10 D HN 0.709 nan 8.370 nan 0.000 0.460 11 N N 0.005 118.666 118.700 -0.065 0.000 2.434 11 N HA -0.012 4.726 4.740 -0.004 0.000 0.196 11 N C 1.020 176.503 175.510 -0.045 0.000 1.183 11 N CA 0.185 53.205 53.050 -0.049 0.000 0.849 11 N CB -0.414 38.050 38.487 -0.039 0.000 0.992 11 N HN 0.202 nan 8.380 nan 0.000 0.460 12 L N -0.856 120.334 121.223 -0.055 0.000 2.640 12 L HA 0.252 4.589 4.340 -0.004 0.000 0.230 12 L C 1.607 178.444 176.870 -0.055 0.000 1.123 12 L CA -0.042 54.772 54.840 -0.044 0.000 0.900 12 L CB 0.033 42.069 42.059 -0.039 0.000 1.146 12 L HN 0.097 nan 8.230 nan 0.000 0.484 13 K N 0.783 121.142 120.400 -0.068 0.000 2.280 13 K HA -0.126 4.191 4.320 -0.004 0.000 0.202 13 K C 1.038 177.597 176.600 -0.068 0.000 1.047 13 K CA 1.094 57.330 56.287 -0.085 0.000 0.942 13 K CB 0.111 32.555 32.500 -0.094 0.000 0.739 13 K HN 0.368 nan 8.250 nan 0.000 0.457 14 E N 0.244 120.415 120.200 -0.049 0.000 2.501 14 E HA 0.142 4.490 4.350 -0.004 0.000 0.200 14 E C -0.320 176.263 176.600 -0.028 0.000 1.016 14 E CA -0.170 56.207 56.400 -0.038 0.000 0.921 14 E CB 0.502 30.183 29.700 -0.031 0.000 1.034 14 E HN 0.186 nan 8.360 nan 0.000 0.468 15 I N 1.949 122.502 120.570 -0.028 0.000 2.342 15 I HA 0.110 4.277 4.170 -0.004 0.000 0.291 15 I C 0.747 176.855 176.117 -0.015 0.000 1.010 15 I CA -0.342 60.949 61.300 -0.015 0.000 1.308 15 I CB 1.099 39.095 38.000 -0.007 0.000 1.400 15 I HN -0.011 nan 8.210 nan 0.000 0.488 19 A N 0.494 123.390 122.820 0.127 0.000 2.014 19 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 19 A C 1.684 179.395 177.584 0.213 0.000 1.163 19 A CA 1.190 53.320 52.037 0.154 0.000 0.652 19 A CB -0.985 18.084 19.000 0.115 0.000 0.808 19 A HN 0.695 nan 8.150 nan 0.000 0.449 20 Y N 0.729 121.083 120.300 0.089 0.000 2.145 20 Y HA -0.142 4.406 4.550 -0.004 0.000 0.286 20 Y C 2.527 178.474 175.900 0.078 0.000 1.145 20 Y CA 1.623 59.766 58.100 0.073 0.000 1.148 20 Y CB -0.503 37.984 38.460 0.046 0.000 0.981 20 Y HN 0.286 nan 8.280 nan 0.000 0.507 21 A N -0.284 122.536 122.820 -0.001 0.000 1.908 21 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 21 A C 2.193 179.740 177.584 -0.062 0.000 1.181 21 A CA 1.765 53.738 52.037 -0.107 0.000 0.627 21 A CB -1.643 17.402 19.000 0.076 0.000 0.818 21 A HN 0.785 nan 8.150 nan 0.000 0.445 22 Y N 0.498 120.758 120.300 -0.067 0.000 2.114 22 Y HA -0.187 4.359 4.550 -0.006 0.000 0.284 22 Y C 2.432 178.295 175.900 -0.062 0.000 1.143 22 Y CA 2.072 60.148 58.100 -0.041 0.000 1.135 22 Y CB 0.013 38.474 38.460 0.002 0.000 0.980 22 Y HN 0.295 nan 8.280 nan 0.000 0.499 23 E N 0.211 120.414 120.200 0.004 0.000 2.153 23 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 23 E C 2.141 178.626 176.600 -0.191 0.000 0.988 23 E CA 0.968 57.315 56.400 -0.088 0.000 0.811 23 E CB -0.585 29.127 29.700 0.019 0.000 0.746 23 E HN 0.464 nan 8.360 nan 0.000 0.466 24 L N 0.981 122.036 121.223 -0.279 0.000 2.012 24 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 24 L C 2.119 178.864 176.870 -0.208 0.000 1.073 24 L CA 1.477 56.139 54.840 -0.297 0.000 0.748 24 L CB -0.362 41.424 42.059 -0.455 0.000 0.891 24 L HN 0.063 nan 8.230 nan 0.000 0.431 25 I N -0.840 119.600 120.570 -0.217 0.000 2.277 25 I HA -0.186 3.982 4.170 -0.004 0.000 0.243 25 I C 2.642 178.634 176.117 -0.208 0.000 1.094 25 I CA 1.199 62.388 61.300 -0.185 0.000 1.393 25 I CB -1.029 36.873 38.000 -0.164 0.000 1.078 25 I HN 0.388 nan 8.210 nan 0.000 0.417 26 R N 0.745 121.049 120.500 -0.326 0.000 2.119 26 R HA -0.084 4.253 4.340 -0.004 0.000 0.222 26 R C 1.443 177.643 176.300 -0.167 0.000 1.088 26 R CA 1.081 56.993 56.100 -0.315 0.000 0.984 26 R CB 0.331 30.286 30.300 -0.575 0.000 0.884 26 R HN 0.257 nan 8.270 nan 0.000 0.447 27 E N -0.755 119.355 120.200 -0.151 0.000 2.539 27 E HA 0.124 4.471 4.350 -0.004 0.000 0.215 27 E C 1.370 177.923 176.600 -0.078 0.000 0.965 27 E CA 0.112 56.454 56.400 -0.097 0.000 1.019 27 E CB 0.914 30.563 29.700 -0.085 0.000 1.059 27 E HN 0.390 nan 8.360 nan 0.000 0.496 28 I N -0.701 119.818 120.570 -0.086 0.000 3.534 28 I HA -0.024 4.144 4.170 -0.004 0.000 0.251 28 I C 2.078 178.162 176.117 -0.055 0.000 1.136 28 I CA 0.217 61.476 61.300 -0.068 0.000 1.475 28 I CB -0.022 37.932 38.000 -0.076 0.000 1.526 28 I HN -0.168 nan 8.210 nan 0.000 0.454 29 V N 1.888 121.761 119.914 -0.067 0.000 2.261 29 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 29 V C 2.428 178.502 176.094 -0.034 0.000 1.047 29 V CA 2.031 64.301 62.300 -0.051 0.000 1.015 29 V CB -0.435 31.350 31.823 -0.062 0.000 0.642 29 V HN 0.368 nan 8.190 nan 0.000 0.446 30 L N 0.515 121.715 121.223 -0.038 0.000 2.012 30 L HA -0.124 4.214 4.340 -0.004 0.000 0.210 30 L C -0.062 176.836 176.870 0.048 0.000 1.073 30 L CA 2.163 56.994 54.840 -0.014 0.000 0.748 30 L CB -1.295 40.742 42.059 -0.037 0.000 0.891 30 L HN 0.321 nan 8.230 nan 0.000 0.431 31 P HA -0.125 nan 4.420 nan 0.000 0.218 31 P C 0.099 177.436 177.300 0.063 0.000 1.149 31 P CA 1.044 64.229 63.100 0.142 0.000 0.817 31 P CB -0.354 31.361 31.700 0.026 0.000 0.785 35 G N 0.422 109.257 108.800 0.059 0.000 2.961 35 G HA2 0.231 4.188 3.960 -0.004 0.000 0.150 35 G HA3 0.231 4.188 3.960 -0.004 0.000 0.150 35 G C 1.071 176.007 174.900 0.061 0.000 1.864 35 G CA 1.261 46.389 45.100 0.047 0.000 0.992 35 G HN 0.562 nan 8.290 nan 0.000 0.458 36 Q N -0.924 118.895 119.800 0.032 0.000 1.954 36 Q HA -0.134 4.203 4.340 -0.004 0.000 0.215 36 Q C 2.056 178.091 176.000 0.058 0.000 1.026 36 Q CA 2.946 58.766 55.803 0.029 0.000 0.881 36 Q CB -2.009 26.737 28.738 0.014 0.000 0.977 36 Q HN 1.141 nan 8.270 nan 0.000 0.416 37 D N -0.998 119.433 120.400 0.051 0.000 2.934 37 D HA 0.383 5.021 4.640 -0.004 0.000 0.237 37 D C 0.611 176.966 176.300 0.091 0.000 1.158 37 D CA 0.189 54.223 54.000 0.058 0.000 0.971 37 D CB -1.181 39.631 40.800 0.019 0.000 1.123 37 D HN 0.693 nan 8.370 nan 0.000 0.467 38 Y N 0.211 120.500 120.300 -0.019 0.000 2.337 38 Y HA -0.122 4.426 4.550 -0.003 0.000 0.293 38 Y C 2.695 178.593 175.900 -0.003 0.000 1.123 38 Y CA 1.724 59.813 58.100 -0.019 0.000 1.201 38 Y CB 0.374 38.813 38.460 -0.035 0.000 1.011 38 Y HN 0.378 nan 8.280 nan 0.000 0.545 39 S N -0.384 115.501 115.700 0.309 0.000 2.357 39 S HA -0.064 4.403 4.470 -0.004 0.000 0.221 39 S C 1.382 176.046 174.600 0.107 0.000 1.031 39 S CA 0.575 58.910 58.200 0.226 0.000 0.982 39 S CB -0.877 62.427 63.200 0.173 0.000 0.853 39 S HN 0.286 nan 8.310 nan 0.000 0.458 44 W N 2.435 123.740 121.300 0.007 0.000 2.358 44 W HA -0.043 4.614 4.660 -0.004 0.000 0.303 44 W C 2.184 178.675 176.519 -0.047 0.000 1.208 44 W CA 3.577 60.892 57.345 -0.049 0.000 1.274 44 W CB -0.502 28.944 29.460 -0.023 0.000 1.138 44 W HN 0.188 nan 8.180 nan 0.000 0.515 45 A N 0.866 123.760 122.820 0.123 0.000 1.933 45 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 45 A C 2.227 179.725 177.584 -0.143 0.000 1.175 45 A CA 2.054 54.046 52.037 -0.076 0.000 0.628 45 A CB -1.732 17.334 19.000 0.109 0.000 0.814 45 A HN 0.465 nan 8.150 nan 0.000 0.444 46 G N -0.220 108.507 108.800 -0.121 0.000 2.418 46 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.217 46 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.217 46 G C 1.668 176.509 174.900 -0.098 0.000 1.158 46 G CA 1.082 46.142 45.100 -0.068 0.000 0.771 46 G HN 0.584 nan 8.290 nan 0.000 0.545 47 K N -0.521 119.704 120.400 -0.292 0.000 2.057 47 K HA -0.112 4.205 4.320 -0.004 0.000 0.207 47 K C 2.251 178.677 176.600 -0.290 0.000 1.049 47 K CA 1.287 57.379 56.287 -0.324 0.000 0.931 47 K CB -0.286 31.990 32.500 -0.375 0.000 0.714 47 K HN 0.396 nan 8.250 nan 0.000 0.440 48 H N 0.802 119.536 119.070 -0.559 0.000 2.387 48 H HA -0.071 4.483 4.556 -0.003 0.000 0.299 48 H C 1.854 177.065 175.328 -0.196 0.000 1.090 48 H CA 1.107 56.827 56.048 -0.547 0.000 1.332 48 H CB -0.009 29.114 29.762 -1.065 0.000 1.386 48 H HN -0.015 nan 8.280 nan 0.000 0.516 49 L N 0.087 121.300 121.223 -0.017 0.000 2.056 49 L HA -0.008 4.330 4.340 -0.004 0.000 0.207 49 L C 2.498 179.513 176.870 0.242 0.000 1.078 49 L CA 1.752 56.705 54.840 0.188 0.000 0.749 49 L CB -1.150 41.071 42.059 0.269 0.000 0.901 49 L HN 0.379 nan 8.230 nan 0.000 0.433 50 A N -0.730 122.110 122.820 0.033 0.000 1.908 50 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 50 A C 2.427 179.917 177.584 -0.157 0.000 1.181 50 A CA 1.835 53.686 52.037 -0.311 0.000 0.627 50 A CB -0.572 18.043 19.000 -0.642 0.000 0.818 50 A HN 0.396 nan 8.150 nan 0.000 0.445 51 R N 0.727 121.144 120.500 -0.138 0.000 2.120 51 R HA -0.116 4.222 4.340 -0.004 0.000 0.234 51 R C 1.842 178.111 176.300 -0.051 0.000 1.123 51 R CA 2.073 58.111 56.100 -0.103 0.000 0.975 51 R CB -0.248 29.972 30.300 -0.133 0.000 0.866 51 R HN 0.696 nan 8.270 nan 0.000 0.446 52 K N -2.166 118.205 120.400 -0.049 0.000 2.353 52 K HA 0.092 4.409 4.320 -0.004 0.000 0.195 52 K C -0.249 176.217 176.600 -0.222 0.000 1.031 52 K CA 0.136 56.344 56.287 -0.131 0.000 1.079 52 K CB 0.423 32.813 32.500 -0.182 0.000 0.857 52 K HN 0.040 nan 8.250 nan 0.000 0.535 53 F N 3.028 122.976 119.950 -0.004 0.000 2.664 53 F HA 0.362 4.891 4.527 0.003 0.000 0.322 53 F C -2.394 173.396 175.800 -0.017 0.000 1.324 53 F CA -2.694 55.345 58.000 0.065 0.000 1.154 53 F CB 0.730 39.868 39.000 0.230 0.000 1.236 53 F HN -0.129 nan 8.300 nan 0.000 0.532 54 P HA 0.105 nan 4.420 nan 0.000 0.268 54 P C -0.468 176.857 177.300 0.042 0.000 1.205 54 P CA 0.280 63.381 63.100 0.001 0.000 0.771 54 P CB 1.050 32.752 31.700 0.004 0.000 0.858 55 L N 1.901 123.140 121.223 0.027 0.000 2.362 55 L HA 0.334 4.672 4.340 -0.004 0.000 0.271 55 L C 1.591 178.486 176.870 0.041 0.000 1.002 55 L CA -0.558 54.333 54.840 0.085 0.000 0.818 55 L CB 1.982 44.155 42.059 0.190 0.000 1.298 55 L HN 0.281 nan 8.230 nan 0.000 0.420 56 E N 1.324 121.532 120.200 0.013 0.000 2.158 56 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 56 E C 0.134 176.689 176.600 -0.075 0.000 0.982 56 E CA 0.630 57.012 56.400 -0.029 0.000 0.823 56 E CB 0.443 30.122 29.700 -0.036 0.000 0.766 56 E HN 0.608 nan 8.360 nan 0.000 0.468 57 S N -1.229 114.398 115.700 -0.122 0.000 2.556 57 S HA 0.192 4.660 4.470 -0.004 0.000 0.271 57 S C 0.461 174.804 174.600 -0.429 0.000 1.135 57 S CA -0.581 57.455 58.200 -0.273 0.000 0.858 57 S CB -0.110 62.870 63.200 -0.366 0.000 1.114 57 S HN 0.384 nan 8.310 nan 0.000 0.468 58 W N 0.823 121.788 121.300 -0.558 0.000 2.595 58 W HA 0.122 4.779 4.660 -0.004 0.000 0.257 58 W C 0.227 176.275 176.519 -0.785 0.000 1.267 58 W CA 0.900 57.464 57.345 -1.302 0.000 1.300 58 W CB -0.949 28.012 29.460 -0.831 0.000 1.120 58 W HN 0.718 nan 8.180 nan 0.000 0.618 59 E N 1.450 121.152 120.200 -0.830 0.000 2.409 59 E HA -0.146 4.202 4.350 -0.004 0.000 0.198 59 E C 1.534 178.029 176.600 -0.175 0.000 1.024 59 E CA 1.293 57.383 56.400 -0.518 0.000 0.861 59 E CB -0.228 29.086 29.700 -0.644 0.000 0.788 59 E HN 0.450 nan 8.360 nan 0.000 0.521 60 E N -0.573 119.539 120.200 -0.147 0.000 2.478 60 E HA 0.017 4.364 4.350 -0.004 0.000 0.194 60 E C 1.119 177.925 176.600 0.343 0.000 1.045 60 E CA -0.070 56.382 56.400 0.087 0.000 0.868 60 E CB -0.001 29.764 29.700 0.107 0.000 0.885 60 E HN 0.361 nan 8.360 nan 0.000 0.505 61 F N 1.123 121.190 119.950 0.195 0.000 2.095 61 F HA -0.145 4.379 4.527 -0.005 0.000 0.298 61 F C -0.490 175.427 175.800 0.195 0.000 1.104 61 F CA 0.456 58.581 58.000 0.210 0.000 1.232 61 F CB -1.250 37.727 39.000 -0.038 0.000 0.987 61 F HN 0.092 nan 8.300 nan 0.000 0.475 62 P HA -0.187 nan 4.420 nan 0.000 0.215 62 P C 1.409 178.852 177.300 0.238 0.000 1.157 62 P CA 2.099 65.324 63.100 0.209 0.000 0.868 62 P CB -0.179 31.625 31.700 0.172 0.000 0.788 63 A N -1.341 121.606 122.820 0.212 0.000 1.902 63 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 63 A C 2.152 179.821 177.584 0.142 0.000 1.181 63 A CA 1.393 53.516 52.037 0.145 0.000 0.623 63 A CB -1.854 17.214 19.000 0.113 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 F N -0.786 119.243 119.950 0.133 0.000 2.102 64 F HA -0.124 4.398 4.527 -0.007 0.000 0.298 64 F C 1.915 177.628 175.800 -0.145 0.000 1.105 64 F CA 1.657 59.666 58.000 0.015 0.000 1.239 64 F CB -0.216 38.867 39.000 0.137 0.000 0.991 64 F HN 0.216 nan 8.300 nan 0.000 0.474 65 F N 1.046 121.033 119.950 0.061 0.000 2.134 65 F HA -0.171 4.353 4.527 -0.004 0.000 0.299 65 F C 2.516 178.222 175.800 -0.157 0.000 1.097 65 F CA 1.785 59.764 58.000 -0.035 0.000 1.264 65 F CB -1.106 38.011 39.000 0.196 0.000 1.001 65 F HN 0.059 nan 8.300 nan 0.000 0.479 66 E N 0.644 120.903 120.200 0.098 0.000 2.038 66 E HA -0.257 4.090 4.350 -0.004 0.000 0.195 66 E C 2.079 178.579 176.600 -0.167 0.000 1.000 66 E CA 1.902 58.299 56.400 -0.005 0.000 0.803 66 E CB -0.449 29.265 29.700 0.022 0.000 0.750 66 E HN 0.471 nan 8.360 nan 0.000 0.448 67 E N -0.828 119.215 120.200 -0.262 0.000 2.153 67 E HA -0.111 4.236 4.350 -0.004 0.000 0.194 67 E C 1.574 177.861 176.600 -0.521 0.000 0.988 67 E CA 0.962 57.149 56.400 -0.355 0.000 0.811 67 E CB -0.252 29.223 29.700 -0.376 0.000 0.746 67 E HN 0.360 nan 8.360 nan 0.000 0.466 68 A N -0.133 122.209 122.820 -0.798 0.000 2.238 68 A HA 0.214 4.531 4.320 -0.004 0.000 0.208 68 A C 1.638 178.813 177.584 -0.683 0.000 1.177 68 A CA 0.841 52.265 52.037 -1.022 0.000 0.804 68 A CB -0.479 17.346 19.000 -1.959 0.000 0.823 68 A HN 0.428 nan 8.150 nan 0.000 0.482 69 G N -2.479 106.060 108.800 -0.435 0.000 2.160 69 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.251 69 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.251 69 G C 0.368 175.271 174.900 0.006 0.000 1.008 69 G CA 0.509 45.428 45.100 -0.302 0.000 0.724 69 G HN 0.511 nan 8.290 nan 0.000 0.514 70 W N 0.437 121.650 121.300 -0.145 0.000 3.139 70 W HA 0.488 5.146 4.660 -0.003 0.000 0.260 70 W C 1.470 178.074 176.519 0.141 0.000 1.312 70 W CA 0.586 57.906 57.345 -0.042 0.000 1.606 70 W CB -0.564 28.702 29.460 -0.323 0.000 1.118 70 W HN 1.311 nan 8.180 nan 0.000 0.675 71 G N -0.497 108.495 108.800 0.320 0.000 2.434 71 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.671 71 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.671 71 G C -0.748 174.308 174.900 0.260 0.000 1.280 71 G CA -0.903 44.356 45.100 0.265 0.000 0.975 71 G HN -0.192 nan 8.290 nan 0.000 0.510 72 T N 1.026 115.692 114.554 0.187 0.000 2.747 72 T HA 0.496 4.844 4.350 -0.004 0.000 0.301 72 T C 0.072 174.856 174.700 0.139 0.000 0.952 72 T CA 0.014 62.202 62.100 0.148 0.000 0.983 72 T CB 1.056 69.985 68.868 0.102 0.000 0.930 72 T HN 0.802 nan 8.240 nan 0.000 0.494 73 L N 4.466 125.761 121.223 0.121 0.000 2.295 73 L HA 0.581 4.918 4.340 -0.004 0.000 0.285 73 L C -0.172 176.770 176.870 0.120 0.000 1.035 73 L CA 0.199 55.060 54.840 0.035 0.000 0.806 73 L CB 1.338 43.214 42.059 -0.305 0.000 1.214 73 L HN 0.522 nan 8.230 nan 0.000 0.426 74 T N 3.676 118.336 114.554 0.177 0.000 2.848 74 T HA 0.299 4.646 4.350 -0.004 0.000 0.285 74 T C -0.629 174.229 174.700 0.263 0.000 0.995 74 T CA -0.540 61.681 62.100 0.201 0.000 0.970 74 T CB 1.111 70.051 68.868 0.119 0.000 0.976 74 T HN 0.596 nan 8.240 nan 0.000 0.441 75 N N 1.967 120.823 118.700 0.260 0.000 2.470 75 N HA 0.226 4.964 4.740 -0.004 0.000 0.268 75 N C 0.915 176.379 175.510 -0.075 0.000 1.136 75 N CA -0.239 52.779 53.050 -0.053 0.000 0.961 75 N CB 0.801 39.299 38.487 0.018 0.000 1.067 75 N HN 0.454 nan 8.380 nan 0.000 0.468 76 V N 0.302 120.113 119.914 -0.172 0.000 3.604 76 V HA 0.403 4.520 4.120 -0.004 0.000 0.277 76 V C 0.277 176.298 176.094 -0.121 0.000 1.399 76 V CA 0.478 62.721 62.300 -0.094 0.000 1.034 76 V CB -0.804 30.986 31.823 -0.055 0.000 0.824 76 V HN 0.640 nan 8.190 nan 0.000 0.439 77 S N -0.580 114.994 115.700 -0.209 0.000 2.588 77 S HA 0.851 5.318 4.470 -0.004 0.000 0.269 77 S C -0.738 173.708 174.600 -0.257 0.000 1.157 77 S CA -0.017 58.075 58.200 -0.179 0.000 0.824 77 S CB 1.676 64.795 63.200 -0.135 0.000 1.126 77 S HN 1.629 nan 8.310 nan 0.000 0.464 78 A N 1.572 124.285 122.820 -0.179 0.000 3.370 78 A HA 0.554 4.871 4.320 -0.004 0.000 0.295 78 A C -0.124 177.392 177.584 -0.114 0.000 1.030 78 A CA -0.754 51.174 52.037 -0.182 0.000 0.883 78 A CB -0.058 18.855 19.000 -0.144 0.000 1.191 78 A HN 0.689 nan 8.150 nan 0.000 0.507 79 K N 0.559 120.876 120.400 -0.138 0.000 2.136 79 K HA 0.220 4.537 4.320 -0.004 0.000 0.237 79 K C 0.407 176.915 176.600 -0.153 0.000 1.048 79 K CA -0.525 55.688 56.287 -0.124 0.000 0.880 79 K CB 0.681 33.103 32.500 -0.130 0.000 1.105 79 K HN 0.495 nan 8.250 nan 0.000 0.507 80 K N 1.704 122.017 120.400 -0.146 0.000 2.453 80 K HA -0.150 4.167 4.320 -0.004 0.000 0.280 80 K C -0.538 175.857 176.600 -0.342 0.000 1.045 80 K CA 0.774 56.960 56.287 -0.167 0.000 1.059 80 K CB -0.006 32.418 32.500 -0.126 0.000 0.901 80 K HN 0.469 nan 8.250 nan 0.000 0.475 81 Q N 0.863 120.383 119.800 -0.467 0.000 2.475 81 Q HA -0.268 4.070 4.340 -0.004 0.000 0.280 81 Q C -0.795 174.169 176.000 -1.727 0.000 1.234 81 Q CA 1.457 56.525 55.803 -1.226 0.000 0.873 81 Q CB -1.082 27.144 28.738 -0.855 0.000 1.256 81 Q HN 0.779 nan 8.270 nan 0.000 0.475 82 E N -0.011 119.496 120.200 -1.156 0.000 2.390 82 E HA 0.629 4.976 4.350 -0.004 0.000 0.280 82 E C -1.644 174.822 176.600 -0.223 0.000 0.992 82 E CA -0.705 55.322 56.400 -0.621 0.000 0.790 82 E CB 1.517 31.004 29.700 -0.356 0.000 1.248 82 E HN 0.159 nan 8.360 nan 0.000 0.447 83 L N 2.526 123.721 121.223 -0.046 0.000 2.410 83 L HA 0.481 4.818 4.340 -0.004 0.000 0.270 83 L C -0.681 176.028 176.870 -0.268 0.000 0.983 83 L CA -0.630 54.060 54.840 -0.250 0.000 0.822 83 L CB 2.146 44.033 42.059 -0.286 0.000 1.285 83 L HN 0.584 nan 8.230 nan 0.000 0.409 84 E N 2.649 122.572 120.200 -0.461 0.000 2.171 84 E HA 0.573 4.920 4.350 -0.004 0.000 0.271 84 E C -1.727 174.569 176.600 -0.506 0.000 0.916 84 E CA -0.521 55.705 56.400 -0.291 0.000 0.774 84 E CB 1.360 30.959 29.700 -0.167 0.000 1.128 84 E HN 0.310 nan 8.360 nan 0.000 0.403 85 F N 1.670 121.628 119.950 0.013 0.000 2.561 85 F HA 0.397 4.922 4.527 -0.003 0.000 0.321 85 F C 0.194 175.994 175.800 0.000 0.000 1.065 85 F CA -0.831 57.175 58.000 0.011 0.000 0.934 85 F CB 1.916 40.926 39.000 0.016 0.000 1.215 85 F HN 0.342 nan 8.300 nan 0.000 0.471 86 E N 1.806 122.115 120.200 0.181 0.000 2.195 86 E HA 0.587 4.934 4.350 -0.004 0.000 0.271 86 E C -1.654 174.996 176.600 0.084 0.000 0.923 86 E CA -1.082 55.374 56.400 0.093 0.000 0.790 86 E CB 2.853 32.585 29.700 0.053 0.000 1.155 86 E HN 0.315 nan 8.360 nan 0.000 0.402 87 L N 2.745 123.983 121.223 0.026 0.000 2.381 87 L HA 0.394 4.732 4.340 -0.004 0.000 0.274 87 L C -1.208 175.659 176.870 -0.005 0.000 0.988 87 L CA -0.141 54.716 54.840 0.029 0.000 0.824 87 L CB 1.279 43.346 42.059 0.014 0.000 1.263 87 L HN 0.690 nan 8.230 nan 0.000 0.410 88 E N 3.467 123.698 120.200 0.053 0.000 2.456 88 E HA 0.974 5.322 4.350 -0.004 0.000 0.278 88 E C -0.695 175.957 176.600 0.085 0.000 1.034 88 E CA -0.554 55.875 56.400 0.049 0.000 0.846 88 E CB 1.299 31.020 29.700 0.036 0.000 1.460 88 E HN 0.889 nan 8.360 nan 0.000 0.463 89 G N -0.660 108.188 108.800 0.080 0.000 2.347 89 G HA2 0.184 4.142 3.960 -0.004 0.000 0.321 89 G HA3 0.184 4.142 3.960 -0.004 0.000 0.321 89 G C -2.520 172.433 174.900 0.087 0.000 1.412 89 G CA -0.302 44.848 45.100 0.084 0.000 0.990 89 G HN 0.421 nan 8.290 nan 0.000 0.637 90 P HA -0.030 nan 4.420 nan 0.000 0.216 90 P C 2.121 179.481 177.300 0.101 0.000 1.153 90 P CA 1.099 64.247 63.100 0.079 0.000 0.858 90 P CB 0.148 31.888 31.700 0.067 0.000 0.789 91 I N -1.368 119.271 120.570 0.116 0.000 2.252 91 I HA -0.155 4.013 4.170 -0.004 0.000 0.245 91 I C 2.356 178.578 176.117 0.174 0.000 1.102 91 I CA 1.275 62.663 61.300 0.145 0.000 1.385 91 I CB -1.426 36.669 38.000 0.157 0.000 1.064 91 I HN -0.036 nan 8.210 nan 0.000 0.414 92 I N 0.599 121.284 120.570 0.192 0.000 2.226 92 I HA -0.249 3.918 4.170 -0.004 0.000 0.245 92 I C 2.597 178.819 176.117 0.176 0.000 1.100 92 I CA 1.087 62.532 61.300 0.241 0.000 1.374 92 I CB -0.321 37.806 38.000 0.210 0.000 1.057 92 I HN 0.094 nan 8.210 nan 0.000 0.413 93 S N 0.631 116.402 115.700 0.119 0.000 2.370 93 S HA -0.233 4.234 4.470 -0.004 0.000 0.226 93 S C 1.801 176.446 174.600 0.074 0.000 1.033 93 S CA 1.928 60.175 58.200 0.079 0.000 1.011 93 S CB -0.545 62.690 63.200 0.059 0.000 0.852 93 S HN 0.477 nan 8.310 nan 0.000 0.457 94 N N 1.024 119.788 118.700 0.106 0.000 2.188 94 N HA -0.052 4.686 4.740 -0.004 0.000 0.184 94 N C 1.805 177.406 175.510 0.151 0.000 1.018 94 N CA 1.037 54.169 53.050 0.137 0.000 0.858 94 N CB -0.021 38.570 38.487 0.173 0.000 0.989 94 N HN 0.288 nan 8.380 nan 0.000 0.426 95 R N -0.069 120.519 120.500 0.147 0.000 2.073 95 R HA -0.027 4.311 4.340 -0.004 0.000 0.234 95 R C 2.072 178.439 176.300 0.112 0.000 1.134 95 R CA 1.244 57.425 56.100 0.134 0.000 0.952 95 R CB -0.433 29.956 30.300 0.148 0.000 0.850 95 R HN 0.311 nan 8.270 nan 0.000 0.433 96 L N 0.749 122.041 121.223 0.115 0.000 2.141 96 L HA -0.142 4.195 4.340 -0.004 0.000 0.209 96 L C 2.600 179.470 176.870 0.001 0.000 1.094 96 L CA 1.252 56.139 54.840 0.078 0.000 0.763 96 L CB -0.494 41.608 42.059 0.072 0.000 0.908 96 L HN 0.227 nan 8.230 nan 0.000 0.437 97 K N -0.643 119.716 120.400 -0.068 0.000 2.062 97 K HA -0.141 4.176 4.320 -0.004 0.000 0.205 97 K C 1.900 178.310 176.600 -0.318 0.000 1.051 97 K CA 1.143 57.280 56.287 -0.249 0.000 0.941 97 K CB 0.143 32.389 32.500 -0.423 0.000 0.719 97 K HN 0.384 nan 8.250 nan 0.000 0.440 98 H N -0.566 118.524 119.070 0.034 0.000 2.885 98 H HA 0.193 4.746 4.556 -0.004 0.000 0.260 98 H C 0.092 175.426 175.328 0.011 0.000 0.985 98 H CA -0.003 56.058 56.048 0.022 0.000 1.210 98 H CB 0.616 30.392 29.762 0.024 0.000 1.466 98 H HN 0.233 nan 8.280 nan 0.000 0.493 99 Q N 1.438 121.300 119.800 0.103 0.000 2.257 99 Q HA 0.145 4.483 4.340 -0.004 0.000 0.255 99 Q C 1.053 177.067 176.000 0.024 0.000 0.920 99 Q CA -0.245 55.585 55.803 0.046 0.000 0.927 99 Q CB 2.678 31.424 28.738 0.014 0.000 1.229 99 Q HN 0.129 nan 8.270 nan 0.000 0.433 100 K N 2.241 122.645 120.400 0.006 0.000 2.009 100 K HA -0.184 4.134 4.320 -0.004 0.000 0.210 100 K C -0.037 176.561 176.600 -0.004 0.000 1.049 100 K CA 1.646 57.933 56.287 -0.000 0.000 0.929 100 K CB 0.332 32.826 32.500 -0.011 0.000 0.714 100 K HN 0.683 nan 8.250 nan 0.000 0.440 101 E N 0.980 121.164 120.200 -0.027 0.000 2.731 101 E HA 0.293 4.641 4.350 -0.004 0.000 0.248 101 E C -2.644 173.919 176.600 -0.061 0.000 1.084 101 E CA -2.147 54.237 56.400 -0.027 0.000 0.776 101 E CB 1.222 30.900 29.700 -0.037 0.000 1.404 101 E HN 0.046 nan 8.360 nan 0.000 0.395 102 P HA -0.018 nan 4.420 nan 0.000 0.267 102 P C -0.778 176.479 177.300 -0.072 0.000 1.200 102 P CA -0.368 62.705 63.100 -0.045 0.000 0.772 102 P CB 0.676 32.490 31.700 0.191 0.000 0.855 103 C N 3.397 122.487 119.300 -0.349 0.000 2.482 103 C HA 0.572 5.029 4.460 -0.004 0.000 0.317 103 C C -0.505 174.220 174.990 -0.443 0.000 1.197 103 C CA -0.413 58.484 59.018 -0.203 0.000 1.432 103 C CB -0.678 26.944 27.740 -0.198 0.000 2.062 103 C HN 0.562 nan 8.230 nan 0.000 0.471 104 F N 3.920 123.917 119.950 0.077 0.000 2.841 104 F HA 0.243 4.767 4.527 -0.005 0.000 0.358 104 F C 1.849 177.676 175.800 0.045 0.000 1.261 104 F CA -0.243 57.781 58.000 0.040 0.000 1.233 104 F CB 0.342 39.373 39.000 0.052 0.000 1.008 104 F HN 0.542 nan 8.300 nan 0.000 0.507 105 Q N 0.196 120.099 119.800 0.172 0.000 2.167 105 Q HA -0.109 4.229 4.340 -0.004 0.000 0.202 105 Q C 2.315 178.384 176.000 0.114 0.000 0.970 105 Q CA 0.942 56.866 55.803 0.201 0.000 0.855 105 Q CB -0.170 28.691 28.738 0.203 0.000 0.911 105 Q HN 0.551 nan 8.270 nan 0.000 0.438 106 L N 1.389 122.566 121.223 -0.077 0.000 1.989 106 L HA -0.198 4.140 4.340 -0.004 0.000 0.211 106 L C 1.825 178.501 176.870 -0.324 0.000 1.071 106 L CA 1.905 56.596 54.840 -0.249 0.000 0.749 106 L CB -0.345 41.448 42.059 -0.444 0.000 0.890 106 L HN 0.025 nan 8.230 nan 0.000 0.431 107 E N -0.076 119.900 120.200 -0.375 0.000 2.077 107 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 107 E C 2.203 178.873 176.600 0.117 0.000 0.989 107 E CA 1.467 57.725 56.400 -0.237 0.000 0.800 107 E CB -0.560 29.147 29.700 0.012 0.000 0.746 107 E HN 0.637 nan 8.360 nan 0.000 0.452 108 A N 0.538 123.450 122.820 0.154 0.000 1.902 108 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 108 A C 2.446 180.110 177.584 0.132 0.000 1.181 108 A CA 1.734 53.905 52.037 0.224 0.000 0.623 108 A CB -1.193 17.995 19.000 0.312 0.000 0.818 108 A HN 0.357 nan 8.150 nan 0.000 0.443 109 G N -1.464 107.303 108.800 -0.056 0.000 2.408 109 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.217 109 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.217 109 G C 1.456 176.193 174.900 -0.272 0.000 1.150 109 G CA 1.051 45.811 45.100 -0.567 0.000 0.776 109 G HN 0.464 nan 8.290 nan 0.000 0.542 110 F N 1.288 121.089 119.950 -0.248 0.000 2.095 110 F HA -0.029 4.494 4.527 -0.007 0.000 0.298 110 F C 2.459 178.116 175.800 -0.238 0.000 1.104 110 F CA 1.354 59.233 58.000 -0.202 0.000 1.232 110 F CB -0.113 38.831 39.000 -0.094 0.000 0.987 110 F HN 0.090 nan 8.300 nan 0.000 0.475 111 I N -0.056 120.464 120.570 -0.084 0.000 2.252 111 I HA -0.287 3.880 4.170 -0.004 0.000 0.245 111 I C 2.677 178.721 176.117 -0.121 0.000 1.102 111 I CA 1.080 62.213 61.300 -0.278 0.000 1.385 111 I CB -0.883 37.028 38.000 -0.147 0.000 1.064 111 I HN 0.247 nan 8.210 nan 0.000 0.414 112 A N 0.510 123.295 122.820 -0.058 0.000 1.865 112 A HA -0.294 4.024 4.320 -0.004 0.000 0.217 112 A C 2.220 179.759 177.584 -0.074 0.000 1.191 112 A CA 2.280 54.312 52.037 -0.007 0.000 0.623 112 A CB -0.613 18.378 19.000 -0.014 0.000 0.826 112 A HN 0.410 nan 8.150 nan 0.000 0.444 113 E N -0.438 119.647 120.200 -0.193 0.000 2.106 113 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 113 E C 2.195 178.674 176.600 -0.201 0.000 0.984 113 E CA 1.320 57.600 56.400 -0.201 0.000 0.806 113 E CB -0.224 29.318 29.700 -0.263 0.000 0.750 113 E HN 0.548 nan 8.360 nan 0.000 0.458 114 Q N 0.030 119.656 119.800 -0.289 0.000 2.061 114 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 114 Q C 2.149 178.147 176.000 -0.003 0.000 0.984 114 Q CA 1.116 56.811 55.803 -0.180 0.000 0.846 114 Q CB -0.276 28.353 28.738 -0.181 0.000 0.902 114 Q HN 0.391 nan 8.270 nan 0.000 0.421 115 I N 0.810 121.410 120.570 0.050 0.000 2.252 115 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 115 I C 2.469 178.526 176.117 -0.100 0.000 1.102 115 I CA 1.244 62.541 61.300 -0.004 0.000 1.385 115 I CB -1.065 36.945 38.000 0.017 0.000 1.064 115 I HN 0.346 nan 8.210 nan 0.000 0.414 116 Q N 0.571 120.337 119.800 -0.058 0.000 2.124 116 Q HA -0.109 4.228 4.340 -0.004 0.000 0.202 116 Q C 1.235 177.194 176.000 -0.068 0.000 0.977 116 Q CA 0.800 56.572 55.803 -0.051 0.000 0.850 116 Q CB 0.165 28.890 28.738 -0.021 0.000 0.901 116 Q HN 0.381 nan 8.270 nan 0.000 0.429 120 D N 0.078 120.439 120.400 -0.064 0.000 2.945 120 D HA -0.181 4.456 4.640 -0.004 0.000 0.225 120 D C -0.770 175.530 176.300 0.001 0.000 1.158 120 D CA 1.200 55.183 54.000 -0.029 0.000 0.805 120 D CB -1.026 39.761 40.800 -0.022 0.000 1.098 120 D HN 0.697 nan 8.370 nan 0.000 0.426 121 Q N -0.579 119.225 119.800 0.008 0.000 2.387 121 Q HA 0.526 4.864 4.340 -0.004 0.000 0.273 121 Q C 0.326 176.386 176.000 0.100 0.000 1.089 121 Q CA -0.991 54.856 55.803 0.074 0.000 0.824 121 Q CB 1.875 30.697 28.738 0.139 0.000 1.367 121 Q HN 0.025 nan 8.270 nan 0.000 0.443 122 I N 1.827 122.472 120.570 0.125 0.000 2.662 122 I HA 0.194 4.361 4.170 -0.004 0.000 0.285 122 I C 0.010 176.247 176.117 0.200 0.000 1.161 122 I CA 0.562 61.941 61.300 0.132 0.000 1.415 122 I CB -0.657 37.415 38.000 0.120 0.000 1.385 122 I HN 0.595 nan 8.210 nan 0.000 0.552 123 A N 7.494 130.422 122.820 0.181 0.000 2.386 123 A HA 0.825 5.143 4.320 -0.004 0.000 0.311 123 A C -0.364 177.334 177.584 0.190 0.000 1.068 123 A CA -0.619 51.565 52.037 0.245 0.000 0.743 123 A CB 2.015 21.155 19.000 0.233 0.000 1.258 123 A HN 0.653 nan 8.150 nan 0.000 0.429 124 E N 0.463 120.790 120.200 0.212 0.000 2.367 124 E HA 0.599 4.947 4.350 -0.004 0.000 0.273 124 E C -1.205 175.414 176.600 0.032 0.000 0.903 124 E CA -0.614 55.858 56.400 0.119 0.000 0.764 124 E CB 2.256 31.964 29.700 0.013 0.000 1.252 124 E HN 0.470 nan 8.360 nan 0.000 0.446 125 S N 0.742 116.419 115.700 -0.038 0.000 2.537 125 S HA 0.671 5.139 4.470 -0.004 0.000 0.301 125 S C -1.118 173.257 174.600 -0.375 0.000 1.092 125 S CA -0.607 57.582 58.200 -0.018 0.000 1.048 125 S CB 0.611 63.924 63.200 0.188 0.000 1.053 125 S HN 0.310 nan 8.310 nan 0.000 0.501 126 Y N 1.010 121.392 120.300 0.138 0.000 2.425 126 Y HA 0.474 5.022 4.550 -0.003 0.000 0.344 126 Y C 0.202 176.157 175.900 0.092 0.000 0.969 126 Y CA -0.854 57.292 58.100 0.077 0.000 1.052 126 Y CB 1.336 39.824 38.460 0.047 0.000 1.215 126 Y HN 0.655 nan 8.280 nan 0.000 0.451 127 E N 3.021 123.342 120.200 0.201 0.000 2.195 127 E HA 0.485 4.833 4.350 -0.004 0.000 0.271 127 E C -1.587 175.091 176.600 0.130 0.000 0.923 127 E CA -0.858 55.639 56.400 0.162 0.000 0.790 127 E CB 1.355 31.160 29.700 0.175 0.000 1.155 127 E HN 0.760 nan 8.360 nan 0.000 0.402 128 Q N 2.724 122.579 119.800 0.092 0.000 2.337 128 Q HA 0.304 4.641 4.340 -0.004 0.000 0.264 128 Q C -1.159 174.861 176.000 0.034 0.000 1.007 128 Q CA -0.754 55.087 55.803 0.063 0.000 0.727 128 Q CB 2.476 31.241 28.738 0.046 0.000 1.256 128 Q HN 0.377 nan 8.270 nan 0.000 0.467 129 V N 3.269 123.213 119.914 0.050 0.000 2.470 129 V HA 0.120 4.238 4.120 -0.004 0.000 0.276 129 V C 0.108 176.215 176.094 0.021 0.000 1.040 129 V CA 0.017 62.337 62.300 0.034 0.000 1.008 129 V CB 0.551 32.434 31.823 0.099 0.000 0.990 129 V HN 0.599 nan 8.190 nan 0.000 0.477 130 K N 4.999 125.400 120.400 0.001 0.000 2.499 130 K HA 0.324 4.642 4.320 -0.004 0.000 0.215 130 K C 0.700 177.303 176.600 0.004 0.000 1.041 130 K CA -0.412 55.877 56.287 0.004 0.000 1.031 130 K CB 1.014 33.513 32.500 -0.002 0.000 1.479 130 K HN 0.508 nan 8.250 nan 0.000 0.518 131 K N 0.897 121.304 120.400 0.012 0.000 2.103 131 K HA -0.150 4.167 4.320 -0.004 0.000 0.207 131 K C 1.478 178.080 176.600 0.003 0.000 1.048 131 K CA 1.339 57.632 56.287 0.010 0.000 0.930 131 K CB 0.078 32.584 32.500 0.011 0.000 0.716 131 K HN 0.301 nan 8.250 nan 0.000 0.444 132 R N -0.148 120.354 120.500 0.003 0.000 2.280 132 R HA -0.002 4.336 4.340 -0.004 0.000 0.207 132 R C 1.414 177.715 176.300 0.001 0.000 1.043 132 R CA 0.797 56.897 56.100 0.001 0.000 1.006 132 R CB 0.159 30.460 30.300 0.001 0.000 0.885 132 R HN 0.118 nan 8.270 nan 0.000 0.467 133 A N 0.464 123.284 122.820 0.001 0.000 2.508 133 A HA 0.082 4.399 4.320 -0.004 0.000 0.257 133 A C -0.071 177.514 177.584 0.002 0.000 1.226 133 A CA -0.233 51.805 52.037 0.001 0.000 0.947 133 A CB 0.450 19.450 19.000 0.000 0.000 1.079 133 A HN 0.226 nan 8.150 nan 0.000 0.531 134 D N 0.215 120.617 120.400 0.002 0.000 2.689 134 D HA -0.175 4.462 4.640 -0.004 0.000 0.237 134 D C 0.115 176.415 176.300 0.000 0.000 1.148 134 D CA 1.790 55.793 54.000 0.006 0.000 0.656 134 D CB -1.147 39.659 40.800 0.011 0.000 1.050 134 D HN 0.846 nan 8.370 nan 0.000 0.426 135 K N -2.538 117.852 120.400 -0.016 0.000 2.548 135 K HA 0.686 5.003 4.320 -0.004 0.000 0.282 135 K C -1.337 175.209 176.600 -0.090 0.000 1.006 135 K CA -1.144 55.118 56.287 -0.042 0.000 0.892 135 K CB 1.461 33.950 32.500 -0.020 0.000 1.499 135 K HN -0.108 nan 8.250 nan 0.000 0.433 136 V N 1.336 121.151 119.914 -0.166 0.000 2.555 136 V HA 0.403 4.520 4.120 -0.004 0.000 0.302 136 V C -0.709 175.325 176.094 -0.099 0.000 1.038 136 V CA -0.897 61.269 62.300 -0.223 0.000 0.887 136 V CB 1.769 33.228 31.823 -0.607 0.000 0.991 136 V HN 0.573 nan 8.190 nan 0.000 0.434 137 V N 5.983 125.877 119.914 -0.032 0.000 2.398 137 V HA 0.497 4.615 4.120 -0.004 0.000 0.286 137 V C -0.284 175.860 176.094 0.083 0.000 1.026 137 V CA -0.447 61.873 62.300 0.033 0.000 0.868 137 V CB 1.497 33.339 31.823 0.033 0.000 0.982 137 V HN 0.618 nan 8.190 nan 0.000 0.443 138 L N 4.525 125.838 121.223 0.151 0.000 2.325 138 L HA 0.609 4.947 4.340 -0.004 0.000 0.281 138 L C -0.118 176.925 176.870 0.288 0.000 1.004 138 L CA -0.143 54.827 54.840 0.216 0.000 0.823 138 L CB 2.048 44.239 42.059 0.220 0.000 1.236 138 L HN 0.589 nan 8.230 nan 0.000 0.415 139 T N 2.494 117.211 114.554 0.271 0.000 2.792 139 T HA 0.432 4.780 4.350 -0.004 0.000 0.280 139 T C -0.718 174.188 174.700 0.343 0.000 0.990 139 T CA -0.403 61.853 62.100 0.259 0.000 0.960 139 T CB 2.424 71.392 68.868 0.166 0.000 0.939 139 T HN 0.264 nan 8.240 nan 0.000 0.439 140 V N 4.215 124.334 119.914 0.342 0.000 2.495 140 V HA 0.679 4.797 4.120 -0.004 0.000 0.298 140 V C -1.123 175.174 176.094 0.339 0.000 1.031 140 V CA -0.584 61.945 62.300 0.382 0.000 0.871 140 V CB 1.348 33.429 31.823 0.431 0.000 0.988 140 V HN 0.799 nan 8.190 nan 0.000 0.432 141 K N 6.053 126.655 120.400 0.337 0.000 2.375 141 K HA 0.683 5.000 4.320 -0.004 0.000 0.249 141 K C -1.611 175.156 176.600 0.278 0.000 0.942 141 K CA -0.483 55.872 56.287 0.113 0.000 0.806 141 K CB 2.297 34.836 32.500 0.065 0.000 1.227 141 K HN 0.790 nan 8.250 nan 0.000 0.430 142 W N 0.471 121.824 121.300 0.088 0.000 3.031 142 W HA 0.627 5.285 4.660 -0.003 0.000 0.337 142 W C -1.123 175.430 176.519 0.057 0.000 1.187 142 W CA -0.626 56.764 57.345 0.076 0.000 1.166 142 W CB 0.948 30.447 29.460 0.065 0.000 1.437 142 W HN 0.281 nan 8.180 nan 0.000 0.551 143 D N 0.000 120.565 120.400 0.275 0.000 6.856 143 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 143 D CA 0.000 54.092 54.000 0.153 0.000 0.868 143 D CB 0.000 40.855 40.800 0.092 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683