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 3epc_1_R DATA FIRST_RESID 30 DATA SEQUENCE VVQAPTQVPG FLGDSVTLPc YLQVPNMEVT HVSQLTWARH GESGSMAVFH DATA SEQUENCE QTQGPSYSES KRLEFVAARL GAELRDASLR MFGLRVEDEG SYTcLFVTFP DATA SEQUENCE QGSRSVDIWL RVLAKPQNTA EVQKVQLTGE PVPMARcVST GGRPPAQITW DATA SEQUENCE HSDLGGMPQT SQVPGFLSGT VTVTSLWILV PSSQVDGKQV TcKVEHESFE DATA SEQUENCE KPQLLTVSLT VYY 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 30 V HA 0.000 nan 4.120 nan 0.000 0.244 30 V C 0.000 176.027 176.094 -0.112 0.000 1.182 30 V CA 0.000 62.257 62.300 -0.073 0.000 1.235 30 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 31 V N 2.438 122.290 119.914 -0.102 0.000 2.406 31 V HA 0.694 4.814 4.120 -0.000 0.000 0.272 31 V C -0.226 175.830 176.094 -0.065 0.000 1.043 31 V CA 0.013 62.242 62.300 -0.120 0.000 0.915 31 V CB 1.204 32.969 31.823 -0.098 0.000 0.988 31 V HN 0.887 nan 8.190 nan 0.000 0.466 32 Q N 3.566 123.334 119.800 -0.052 0.000 3.048 32 Q HA 0.499 4.839 4.340 -0.000 0.000 0.337 32 Q C -0.068 175.954 176.000 0.036 0.000 0.845 32 Q CA -0.268 55.529 55.803 -0.010 0.000 0.942 32 Q CB 1.743 30.472 28.738 -0.014 0.000 1.454 32 Q HN 1.043 nan 8.270 nan 0.000 0.392 33 A N 1.944 124.792 122.820 0.047 0.000 2.354 33 A HA 0.414 4.734 4.320 -0.000 0.000 0.281 33 A C -1.542 176.097 177.584 0.092 0.000 1.174 33 A CA -0.885 51.215 52.037 0.104 0.000 0.828 33 A CB 0.190 19.242 19.000 0.087 0.000 1.099 33 A HN 0.266 nan 8.150 nan 0.000 0.516 34 P HA 0.062 nan 4.420 nan 0.000 0.261 34 P C 0.200 177.553 177.300 0.089 0.000 1.268 34 P CA 0.354 63.507 63.100 0.088 0.000 0.833 34 P CB 0.080 31.824 31.700 0.073 0.000 1.231 35 T N 2.897 117.524 114.554 0.121 0.000 2.933 35 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 35 T C 0.316 175.044 174.700 0.047 0.000 0.925 35 T CA 0.430 62.596 62.100 0.111 0.000 1.156 35 T CB -0.529 68.431 68.868 0.154 0.000 0.916 35 T HN 0.089 nan 8.240 nan 0.000 0.601 36 Q N 2.780 122.584 119.800 0.005 0.000 3.064 36 Q HA 0.305 4.645 4.340 -0.000 0.000 0.258 36 Q C -0.507 175.453 176.000 -0.067 0.000 0.972 36 Q CA -0.400 55.356 55.803 -0.077 0.000 0.761 36 Q CB 1.329 30.004 28.738 -0.105 0.000 1.281 36 Q HN 0.592 nan 8.270 nan 0.000 0.455 37 V N -0.758 119.138 119.914 -0.030 0.000 2.384 37 V HA 0.688 4.808 4.120 -0.000 0.000 0.287 37 V C -2.703 173.396 176.094 0.009 0.000 1.020 37 V CA -2.531 59.774 62.300 0.008 0.000 0.850 37 V CB 1.529 33.386 31.823 0.057 0.000 0.987 37 V HN 0.188 nan 8.190 nan 0.000 0.436 38 P HA 0.553 nan 4.420 nan 0.000 0.291 38 P C 0.759 178.121 177.300 0.103 0.000 1.378 38 P CA 0.489 63.620 63.100 0.051 0.000 0.853 38 P CB 0.949 32.666 31.700 0.028 0.000 1.002 39 G N 2.672 111.556 108.800 0.139 0.000 2.175 39 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.182 39 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.182 39 G C -0.083 174.915 174.900 0.163 0.000 1.003 39 G CA -0.794 44.381 45.100 0.125 0.000 0.666 39 G HN 0.426 nan 8.290 nan 0.000 0.506 40 F N 1.725 121.705 119.950 0.051 0.000 2.623 40 F HA 0.328 4.855 4.527 -0.000 0.000 0.381 40 F C 0.983 176.824 175.800 0.068 0.000 1.081 40 F CA 0.328 58.366 58.000 0.063 0.000 1.293 40 F CB 0.475 39.512 39.000 0.062 0.000 1.006 40 F HN 0.178 nan 8.300 nan 0.000 0.578 41 L N 4.700 125.658 121.223 -0.442 0.000 2.358 41 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 41 L C 0.656 177.395 176.870 -0.219 0.000 1.032 41 L CA 0.628 55.326 54.840 -0.238 0.000 0.805 41 L CB 1.226 43.160 42.059 -0.208 0.000 1.253 41 L HN 0.825 nan 8.230 nan 0.000 0.452 42 G N 2.088 110.854 108.800 -0.056 0.000 4.241 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 42 G C -0.302 174.620 174.900 0.037 0.000 1.789 42 G CA 0.412 45.517 45.100 0.009 0.000 1.025 42 G HN 0.626 nan 8.290 nan 0.000 0.346 43 D N 0.737 121.181 120.400 0.072 0.000 2.625 43 D HA 0.661 5.301 4.640 -0.000 0.000 0.213 43 D C 0.552 176.942 176.300 0.151 0.000 1.271 43 D CA 0.404 54.477 54.000 0.123 0.000 1.161 43 D CB 0.131 41.011 40.800 0.133 0.000 1.173 43 D HN 0.835 nan 8.370 nan 0.000 0.549 44 S N -1.137 114.671 115.700 0.180 0.000 2.588 44 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 44 S C -0.630 174.100 174.600 0.217 0.000 1.130 44 S CA -0.850 57.488 58.200 0.231 0.000 0.855 44 S CB 1.579 65.014 63.200 0.393 0.000 1.116 44 S HN 0.861 nan 8.310 nan 0.000 0.472 45 V N -1.646 118.372 119.914 0.172 0.000 3.158 45 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 45 V C 0.086 176.203 176.094 0.038 0.000 1.181 45 V CA -0.696 61.675 62.300 0.119 0.000 1.054 45 V CB 1.071 32.974 31.823 0.133 0.000 1.085 45 V HN 1.204 nan 8.190 nan 0.000 0.446 46 T N -0.072 114.488 114.554 0.010 0.000 2.899 46 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 46 T C -0.587 174.075 174.700 -0.063 0.000 1.004 46 T CA -0.444 61.617 62.100 -0.065 0.000 1.043 46 T CB 1.145 69.980 68.868 -0.056 0.000 1.013 46 T HN 0.640 nan 8.240 nan 0.000 0.518 47 L N 3.038 124.173 121.223 -0.147 0.000 2.408 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 47 L C -2.368 174.466 176.870 -0.060 0.000 1.053 47 L CA -1.751 53.043 54.840 -0.077 0.000 0.922 47 L CB 1.129 43.092 42.059 -0.160 0.000 1.261 47 L HN 0.522 nan 8.230 nan 0.000 0.458 48 P HA 0.282 nan 4.420 nan 0.000 0.276 48 P C -0.823 176.541 177.300 0.106 0.000 1.261 48 P CA -0.693 62.372 63.100 -0.057 0.000 0.800 48 P CB 1.192 32.877 31.700 -0.026 0.000 1.066 49 c N 2.052 120.596 118.600 -0.093 0.000 2.887 49 c HA 0.464 5.034 4.570 -0.000 0.000 0.379 49 c C -1.580 172.476 174.090 -0.057 0.000 1.064 49 c CA -0.460 55.929 56.329 0.100 0.000 1.282 49 c CB -1.354 41.392 42.510 0.394 0.000 1.749 49 c HN 0.443 nan 8.230 nan 0.000 0.489 50 Y N 4.701 125.103 120.300 0.170 0.000 2.328 50 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 50 Y C 0.096 176.033 175.900 0.061 0.000 1.008 50 Y CA -0.780 57.389 58.100 0.115 0.000 1.129 50 Y CB 1.345 39.842 38.460 0.062 0.000 1.185 50 Y HN 0.497 nan 8.280 nan 0.000 0.476 51 L N 3.971 125.279 121.223 0.141 0.000 2.457 51 L HA 0.320 4.660 4.340 -0.000 0.000 0.252 51 L C -0.332 176.511 176.870 -0.045 0.000 1.132 51 L CA -0.297 54.486 54.840 -0.094 0.000 0.938 51 L CB 0.993 42.709 42.059 -0.572 0.000 1.246 51 L HN 0.609 nan 8.230 nan 0.000 0.476 52 Q N 1.719 121.522 119.800 0.005 0.000 2.300 52 Q HA 0.310 4.650 4.340 -0.000 0.000 0.280 52 Q C -0.523 175.459 176.000 -0.029 0.000 1.033 52 Q CA -0.205 55.601 55.803 0.006 0.000 0.903 52 Q CB 0.902 29.642 28.738 0.004 0.000 1.195 52 Q HN 0.486 nan 8.270 nan 0.000 0.386 53 V N 3.240 123.145 119.914 -0.015 0.000 2.333 53 V HA 0.512 4.632 4.120 -0.000 0.000 0.274 53 V C -2.303 173.785 176.094 -0.010 0.000 1.028 53 V CA -2.126 60.162 62.300 -0.021 0.000 0.851 53 V CB 0.453 32.273 31.823 -0.006 0.000 1.000 53 V HN 0.734 nan 8.190 nan 0.000 0.456 54 P HA 0.395 nan 4.420 nan 0.000 0.271 54 P C 0.338 177.636 177.300 -0.003 0.000 1.216 54 P CA -0.021 63.073 63.100 -0.010 0.000 0.771 54 P CB 0.551 32.243 31.700 -0.014 0.000 0.864 55 N N 1.117 119.818 118.700 0.001 0.000 2.461 55 N HA -0.084 4.656 4.740 -0.000 0.000 0.330 55 N C 0.088 175.598 175.510 0.000 0.000 1.636 55 N CA 0.135 53.185 53.050 0.000 0.000 3.239 55 N CB -0.374 38.110 38.487 -0.004 0.000 1.555 55 N HN 0.263 nan 8.380 nan 0.000 1.133 56 M N 1.175 120.775 119.600 0.000 0.000 2.292 56 M HA 0.130 4.610 4.480 -0.000 0.000 0.449 56 M C -1.541 174.757 176.300 -0.003 0.000 1.019 56 M CA 0.446 55.745 55.300 -0.002 0.000 1.082 56 M CB 0.486 33.083 32.600 -0.004 0.000 2.278 56 M HN 0.250 nan 8.290 nan 0.000 0.782 57 E N 0.343 120.543 120.200 0.000 0.000 3.588 57 E HA 0.482 4.832 4.350 -0.000 0.000 0.213 57 E C -0.183 176.425 176.600 0.014 0.000 1.168 57 E CA -0.482 55.919 56.400 0.001 0.000 1.254 57 E CB 0.831 30.530 29.700 -0.001 0.000 1.302 57 E HN 0.138 nan 8.360 nan 0.000 0.429 58 V N 1.408 121.334 119.914 0.021 0.000 3.032 58 V HA 0.069 4.189 4.120 -0.000 0.000 0.307 58 V C -0.146 175.992 176.094 0.073 0.000 1.097 58 V CA 0.581 62.906 62.300 0.042 0.000 1.191 58 V CB 1.382 33.233 31.823 0.048 0.000 0.964 58 V HN 0.608 nan 8.190 nan 0.000 0.494 59 T N 6.578 121.187 114.554 0.092 0.000 2.767 59 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 59 T C -0.533 174.287 174.700 0.199 0.000 0.973 59 T CA -0.055 62.115 62.100 0.117 0.000 0.996 59 T CB 0.054 68.955 68.868 0.055 0.000 0.927 59 T HN 0.859 nan 8.240 nan 0.000 0.456 60 H N 0.875 120.016 119.070 0.119 0.000 2.907 60 H HA 0.309 4.865 4.556 -0.000 0.000 0.361 60 H C 1.038 176.477 175.328 0.185 0.000 1.194 60 H CA -0.718 55.416 56.048 0.143 0.000 1.152 60 H CB 2.098 31.953 29.762 0.156 0.000 1.867 60 H HN 0.347 nan 8.280 nan 0.000 0.561 61 V N -0.482 119.546 119.914 0.190 0.000 2.515 61 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 61 V C 0.869 176.808 176.094 -0.258 0.000 1.058 61 V CA 1.179 63.548 62.300 0.116 0.000 1.064 61 V CB -0.628 31.230 31.823 0.057 0.000 0.675 61 V HN 0.835 nan 8.190 nan 0.000 0.461 62 S N 0.107 115.720 115.700 -0.145 0.000 3.884 62 S HA -0.184 4.286 4.470 -0.000 0.000 0.374 62 S C 0.043 174.563 174.600 -0.134 0.000 0.971 62 S CA 0.473 58.593 58.200 -0.133 0.000 1.152 62 S CB -1.469 61.571 63.200 -0.268 0.000 0.877 62 S HN 0.878 nan 8.310 nan 0.000 0.491 63 Q N 0.140 119.870 119.800 -0.116 0.000 2.230 63 Q HA 0.733 5.073 4.340 -0.000 0.000 0.248 63 Q C -0.244 175.603 176.000 -0.255 0.000 0.915 63 Q CA -0.590 55.067 55.803 -0.244 0.000 0.900 63 Q CB 0.954 29.537 28.738 -0.258 0.000 1.229 63 Q HN 0.373 nan 8.270 nan 0.000 0.439 64 L N 1.331 122.285 121.223 -0.449 0.000 2.333 64 L HA 0.566 4.906 4.340 -0.000 0.000 0.280 64 L C -1.107 175.524 176.870 -0.399 0.000 1.004 64 L CA 0.064 54.639 54.840 -0.441 0.000 0.820 64 L CB 2.019 43.882 42.059 -0.327 0.000 1.247 64 L HN 0.604 nan 8.230 nan 0.000 0.416 65 T N 3.344 117.816 114.554 -0.137 0.000 2.856 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 65 T C -1.410 173.402 174.700 0.186 0.000 1.008 65 T CA -0.078 62.066 62.100 0.073 0.000 0.997 65 T CB 0.922 69.853 68.868 0.106 0.000 0.992 65 T HN 0.483 nan 8.240 nan 0.000 0.454 66 W N 1.840 123.158 121.300 0.030 0.000 2.538 66 W HA 0.672 5.332 4.660 -0.000 0.000 0.322 66 W C -0.444 176.135 176.519 0.099 0.000 1.028 66 W CA -0.746 56.649 57.345 0.083 0.000 1.228 66 W CB 1.294 30.825 29.460 0.119 0.000 1.356 66 W HN 0.795 nan 8.180 nan 0.000 0.452 67 A N 5.335 128.280 122.820 0.209 0.000 2.303 67 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 67 A C 0.089 177.793 177.584 0.200 0.000 1.192 67 A CA -0.863 51.277 52.037 0.172 0.000 0.821 67 A CB 0.776 19.821 19.000 0.076 0.000 1.188 67 A HN 0.597 nan 8.150 nan 0.000 0.492 68 R N 1.779 122.398 120.500 0.198 0.000 2.652 68 R HA 0.277 4.617 4.340 -0.000 0.000 0.271 68 R C -1.141 175.137 176.300 -0.036 0.000 1.129 68 R CA 0.123 56.256 56.100 0.055 0.000 1.200 68 R CB 0.185 30.512 30.300 0.045 0.000 1.146 68 R HN 0.847 nan 8.270 nan 0.000 0.581 69 H N -1.255 117.623 119.070 -0.319 0.000 2.696 69 H HA 0.311 4.867 4.556 -0.000 0.000 0.221 69 H C -0.989 174.159 175.328 -0.300 0.000 1.399 69 H CA 0.777 56.661 56.048 -0.273 0.000 1.408 69 H CB -0.100 29.490 29.762 -0.287 0.000 1.853 69 H HN 1.174 nan 8.280 nan 0.000 0.546 70 G N 2.199 110.833 108.800 -0.275 0.000 3.444 70 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.685 70 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.685 70 G C -0.688 174.082 174.900 -0.215 0.000 1.145 70 G CA -0.645 44.326 45.100 -0.214 0.000 0.973 70 G HN 0.426 nan 8.290 nan 0.000 0.525 71 E N 1.506 121.624 120.200 -0.138 0.000 1.842 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 71 E C 0.518 177.070 176.600 -0.079 0.000 1.171 71 E CA -0.016 56.318 56.400 -0.110 0.000 1.127 71 E CB -0.347 29.309 29.700 -0.074 0.000 1.100 71 E HN 0.403 nan 8.360 nan 0.000 0.456 72 S N 2.974 118.617 115.700 -0.094 0.000 2.642 72 S HA 0.514 4.984 4.470 -0.000 0.000 0.309 72 S C 0.263 174.837 174.600 -0.044 0.000 1.125 72 S CA -0.197 57.970 58.200 -0.054 0.000 1.055 72 S CB 1.020 64.189 63.200 -0.051 0.000 1.157 72 S HN 0.477 nan 8.310 nan 0.000 0.513 73 G N 1.409 110.191 108.800 -0.029 0.000 4.740 73 G HA2 0.405 4.365 3.960 -0.000 0.000 0.290 73 G HA3 0.405 4.365 3.960 -0.000 0.000 0.290 73 G C -0.018 174.873 174.900 -0.014 0.000 1.333 73 G CA -0.732 44.353 45.100 -0.025 0.000 0.923 73 G HN 0.574 nan 8.290 nan 0.000 0.559 74 S N -0.516 115.179 115.700 -0.009 0.000 2.569 74 S HA 0.514 4.984 4.470 -0.000 0.000 0.215 74 S C -0.300 174.303 174.600 0.005 0.000 1.096 74 S CA -0.730 57.464 58.200 -0.010 0.000 1.183 74 S CB -0.216 62.974 63.200 -0.018 0.000 1.324 74 S HN 0.694 nan 8.310 nan 0.000 0.421 75 M N -1.151 118.461 119.600 0.021 0.000 2.322 75 M HA 0.911 5.391 4.480 -0.000 0.000 0.285 75 M C -1.123 175.223 176.300 0.077 0.000 1.119 75 M CA -0.748 54.581 55.300 0.047 0.000 0.953 75 M CB 1.544 34.168 32.600 0.040 0.000 1.701 75 M HN 0.340 nan 8.290 nan 0.000 0.479 76 A N 2.338 125.230 122.820 0.121 0.000 3.411 76 A HA 0.629 4.949 4.320 -0.000 0.000 0.238 76 A C -1.419 176.302 177.584 0.228 0.000 1.140 76 A CA -0.491 51.647 52.037 0.168 0.000 0.980 76 A CB 0.327 19.434 19.000 0.179 0.000 1.371 76 A HN 0.744 nan 8.150 nan 0.000 0.700 77 V N 0.770 120.804 119.914 0.200 0.000 2.513 77 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 77 V C -0.333 175.876 176.094 0.192 0.000 1.035 77 V CA -0.532 61.888 62.300 0.201 0.000 0.889 77 V CB 1.668 33.559 31.823 0.113 0.000 0.988 77 V HN 0.678 nan 8.190 nan 0.000 0.440 78 F N 5.419 125.344 119.950 -0.041 0.000 2.368 78 F HA 0.561 5.088 4.527 0.000 0.000 0.362 78 F C -0.175 175.469 175.800 -0.260 0.000 1.137 78 F CA -0.014 57.689 58.000 -0.495 0.000 1.161 78 F CB 0.095 38.476 39.000 -1.030 0.000 1.265 78 F HN 0.661 nan 8.300 nan 0.000 0.530 79 H N 4.307 122.909 119.070 -0.779 0.000 2.622 79 H HA 0.431 4.987 4.556 -0.000 0.000 0.363 79 H C -1.281 173.556 175.328 -0.818 0.000 1.151 79 H CA -0.538 55.067 56.048 -0.738 0.000 1.184 79 H CB 1.614 31.175 29.762 -0.336 0.000 1.643 79 H HN 0.709 nan 8.280 nan 0.000 0.531 80 Q N 3.589 122.590 119.800 -1.331 0.000 2.786 80 Q HA 0.218 4.558 4.340 -0.000 0.000 0.240 80 Q C -0.437 175.163 176.000 -0.667 0.000 0.928 80 Q CA -0.260 55.026 55.803 -0.861 0.000 0.721 80 Q CB 1.181 29.407 28.738 -0.854 0.000 1.318 80 Q HN 0.901 nan 8.270 nan 0.000 0.474 81 T N 1.001 115.306 114.554 -0.415 0.000 2.818 81 T HA 0.008 4.358 4.350 -0.000 0.000 0.246 81 T C 1.042 175.668 174.700 -0.123 0.000 1.036 81 T CA 0.822 62.793 62.100 -0.214 0.000 1.160 81 T CB 0.277 69.114 68.868 -0.052 0.000 0.869 81 T HN 0.371 nan 8.240 nan 0.000 0.419 82 Q N -0.269 119.484 119.800 -0.078 0.000 2.474 82 Q HA 0.300 4.640 4.340 -0.000 0.000 0.191 82 Q C 1.128 177.109 176.000 -0.031 0.000 0.700 82 Q CA 0.233 56.014 55.803 -0.036 0.000 0.849 82 Q CB -0.280 28.456 28.738 -0.004 0.000 1.232 82 Q HN 0.432 nan 8.270 nan 0.000 0.563 83 G N 3.098 111.890 108.800 -0.014 0.000 2.372 83 G HA2 0.462 4.422 3.960 -0.000 0.000 0.283 83 G HA3 0.462 4.422 3.960 -0.000 0.000 0.283 83 G C -2.518 172.377 174.900 -0.008 0.000 1.177 83 G CA -0.781 44.326 45.100 0.011 0.000 0.842 83 G HN -0.055 nan 8.290 nan 0.000 0.503 84 P HA 0.135 nan 4.420 nan 0.000 0.262 84 P C -0.165 177.191 177.300 0.094 0.000 1.199 84 P CA 0.159 63.261 63.100 0.004 0.000 0.763 84 P CB 1.141 32.938 31.700 0.161 0.000 0.790 85 S N 3.283 118.972 115.700 -0.018 0.000 2.433 85 S HA 0.385 4.855 4.470 -0.000 0.000 0.310 85 S C -0.953 173.762 174.600 0.192 0.000 1.097 85 S CA -0.554 57.714 58.200 0.114 0.000 1.103 85 S CB -0.075 63.160 63.200 0.058 0.000 0.992 85 S HN 0.177 nan 8.310 nan 0.000 0.469 86 Y N 3.518 123.968 120.300 0.249 0.000 2.600 86 Y HA 0.258 4.808 4.550 -0.000 0.000 0.351 86 Y C 1.060 177.066 175.900 0.177 0.000 1.042 86 Y CA -0.093 58.191 58.100 0.307 0.000 1.333 86 Y CB 0.602 39.139 38.460 0.128 0.000 1.172 86 Y HN 0.596 nan 8.280 nan 0.000 0.517 87 S N 2.580 118.441 115.700 0.267 0.000 2.510 87 S HA 0.028 4.498 4.470 -0.000 0.000 0.279 87 S C 0.230 174.948 174.600 0.196 0.000 1.284 87 S CA -0.756 57.553 58.200 0.181 0.000 1.059 87 S CB 0.219 63.495 63.200 0.126 0.000 0.901 87 S HN 0.597 nan 8.310 nan 0.000 0.491 88 E N 3.225 123.512 120.200 0.144 0.000 1.909 88 E HA 0.079 4.429 4.350 -0.000 0.000 0.253 88 E C -0.638 176.034 176.600 0.121 0.000 1.268 88 E CA 0.445 56.921 56.400 0.126 0.000 0.999 88 E CB -0.210 29.538 29.700 0.081 0.000 1.072 88 E HN 0.408 nan 8.360 nan 0.000 0.428 89 S N 3.718 119.507 115.700 0.149 0.000 2.395 89 S HA 0.236 4.706 4.470 -0.000 0.000 0.207 89 S C 0.653 175.310 174.600 0.095 0.000 1.454 89 S CA -0.751 57.521 58.200 0.120 0.000 1.211 89 S CB 0.173 63.460 63.200 0.145 0.000 1.093 89 S HN 0.352 nan 8.310 nan 0.000 0.472 90 K N 2.107 122.540 120.400 0.054 0.000 2.242 90 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 90 K C 0.712 177.305 176.600 -0.013 0.000 1.045 90 K CA 1.372 57.661 56.287 0.003 0.000 0.930 90 K CB -0.096 32.401 32.500 -0.006 0.000 0.726 90 K HN 0.518 nan 8.250 nan 0.000 0.462 91 R N 0.874 121.384 120.500 0.016 0.000 4.496 91 R HA 0.277 4.617 4.340 -0.000 0.000 0.211 91 R C -0.655 175.602 176.300 -0.072 0.000 1.738 91 R CA 0.004 56.111 56.100 0.012 0.000 1.528 91 R CB -0.123 30.206 30.300 0.049 0.000 1.414 91 R HN 0.020 nan 8.270 nan 0.000 0.812 92 L N 0.061 121.209 121.223 -0.126 0.000 2.393 92 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 92 L C -0.559 176.088 176.870 -0.371 0.000 1.002 92 L CA -0.796 53.875 54.840 -0.281 0.000 0.818 92 L CB 2.810 44.711 42.059 -0.263 0.000 1.369 92 L HN 0.306 nan 8.230 nan 0.000 0.412 93 E N 2.270 122.131 120.200 -0.566 0.000 2.241 93 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 93 E C -1.889 174.489 176.600 -0.370 0.000 0.882 93 E CA -0.456 55.685 56.400 -0.432 0.000 0.769 93 E CB 1.413 30.859 29.700 -0.424 0.000 1.185 93 E HN 0.405 nan 8.360 nan 0.000 0.415 94 F N 3.732 123.583 119.950 -0.166 0.000 2.426 94 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 94 F C 0.102 175.798 175.800 -0.173 0.000 1.124 94 F CA -1.215 56.597 58.000 -0.314 0.000 1.008 94 F CB 1.766 40.596 39.000 -0.283 0.000 1.139 94 F HN 0.210 nan 8.300 nan 0.000 0.452 95 V N 1.322 121.210 119.914 -0.043 0.000 2.320 95 V HA 0.877 4.997 4.120 -0.000 0.000 0.268 95 V C -0.473 175.589 176.094 -0.053 0.000 1.021 95 V CA -0.558 61.724 62.300 -0.030 0.000 0.813 95 V CB 0.460 32.260 31.823 -0.038 0.000 1.054 95 V HN 0.794 nan 8.190 nan 0.000 0.444 96 A N 3.061 125.879 122.820 -0.003 0.000 2.475 96 A HA 0.939 5.259 4.320 -0.000 0.000 0.301 96 A C 0.286 177.892 177.584 0.036 0.000 1.059 96 A CA -0.360 51.681 52.037 0.007 0.000 0.710 96 A CB 1.915 20.926 19.000 0.017 0.000 1.288 96 A HN 1.906 nan 8.150 nan 0.000 0.408 97 A N 1.734 124.575 122.820 0.036 0.000 3.030 97 A HA 0.443 4.763 4.320 -0.000 0.000 0.273 97 A C 0.787 178.396 177.584 0.041 0.000 1.841 97 A CA 0.228 52.289 52.037 0.041 0.000 1.479 97 A CB -0.910 18.115 19.000 0.042 0.000 1.048 97 A HN 0.736 nan 8.150 nan 0.000 0.612 98 R N 1.319 121.844 120.500 0.042 0.000 2.596 98 R HA 0.481 4.821 4.340 -0.000 0.000 0.216 98 R C 1.719 178.038 176.300 0.032 0.000 1.348 98 R CA 0.006 56.125 56.100 0.031 0.000 1.009 98 R CB -0.201 30.116 30.300 0.028 0.000 1.947 98 R HN 0.830 nan 8.270 nan 0.000 0.526 99 L N -2.912 118.324 121.223 0.022 0.000 5.321 99 L HA -0.293 4.047 4.340 -0.000 0.000 0.455 99 L C 0.842 177.731 176.870 0.032 0.000 1.009 99 L CA 2.423 57.278 54.840 0.025 0.000 0.944 99 L CB -2.794 39.283 42.059 0.031 0.000 1.536 99 L HN 0.631 nan 8.230 nan 0.000 0.777 100 G N -0.314 108.510 108.800 0.039 0.000 2.756 100 G HA2 0.693 4.653 3.960 -0.000 0.000 0.203 100 G HA3 0.693 4.653 3.960 -0.000 0.000 0.203 100 G C 0.189 175.131 174.900 0.068 0.000 2.015 100 G CA 1.675 46.806 45.100 0.052 0.000 0.835 100 G HN 1.436 nan 8.290 nan 0.000 0.648 101 A N -2.168 120.694 122.820 0.072 0.000 2.490 101 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 101 A C -0.257 177.372 177.584 0.075 0.000 1.047 101 A CA 0.569 52.656 52.037 0.083 0.000 0.632 101 A CB 0.168 19.277 19.000 0.182 0.000 1.323 101 A HN 0.557 nan 8.150 nan 0.000 0.448 102 E N -0.849 119.394 120.200 0.072 0.000 3.952 102 E HA 0.358 4.708 4.350 -0.000 0.000 0.223 102 E C 0.143 176.791 176.600 0.080 0.000 1.295 102 E CA -0.381 56.062 56.400 0.073 0.000 1.670 102 E CB -0.098 29.640 29.700 0.064 0.000 1.588 102 E HN 0.368 nan 8.360 nan 0.000 0.664 103 L N 0.371 121.639 121.223 0.075 0.000 2.836 103 L HA 0.484 4.824 4.340 -0.000 0.000 0.216 103 L C 0.450 177.380 176.870 0.100 0.000 1.861 103 L CA -0.825 54.054 54.840 0.065 0.000 2.145 103 L CB -0.838 41.244 42.059 0.038 0.000 2.671 103 L HN 0.042 nan 8.230 nan 0.000 0.594 104 R N 1.603 122.200 120.500 0.163 0.000 2.272 104 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 104 R C -0.959 175.501 176.300 0.268 0.000 1.117 104 R CA -0.129 56.122 56.100 0.252 0.000 0.966 104 R CB -0.728 29.810 30.300 0.397 0.000 1.049 104 R HN 0.354 nan 8.270 nan 0.000 0.477 105 D N 1.394 121.886 120.400 0.153 0.000 3.068 105 D HA 0.212 4.852 4.640 -0.000 0.000 0.327 105 D C -0.075 176.165 176.300 -0.099 0.000 1.361 105 D CA -0.140 53.914 54.000 0.091 0.000 0.877 105 D CB 0.727 41.660 40.800 0.222 0.000 1.088 105 D HN 0.449 nan 8.370 nan 0.000 0.489 106 A N 0.174 122.965 122.820 -0.048 0.000 2.386 106 A HA 0.555 4.875 4.320 -0.000 0.000 0.248 106 A C 0.442 177.844 177.584 -0.303 0.000 1.082 106 A CA -0.110 51.834 52.037 -0.155 0.000 0.789 106 A CB 0.570 19.488 19.000 -0.135 0.000 1.025 106 A HN 0.171 nan 8.150 nan 0.000 0.490 107 S N 0.545 116.043 115.700 -0.337 0.000 2.473 107 S HA 0.622 5.092 4.470 -0.000 0.000 0.307 107 S C -0.712 173.597 174.600 -0.486 0.000 1.094 107 S CA -0.369 57.615 58.200 -0.360 0.000 1.070 107 S CB 0.996 64.057 63.200 -0.232 0.000 1.019 107 S HN 0.509 nan 8.310 nan 0.000 0.480 108 L N 2.395 123.254 121.223 -0.607 0.000 2.332 108 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 108 L C 0.104 176.698 176.870 -0.461 0.000 1.016 108 L CA -0.402 54.036 54.840 -0.670 0.000 0.809 108 L CB 1.286 42.635 42.059 -1.183 0.000 1.280 108 L HN 0.596 nan 8.230 nan 0.000 0.447 109 R N 1.332 121.565 120.500 -0.444 0.000 2.584 109 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 109 R C -1.621 174.343 176.300 -0.560 0.000 1.046 109 R CA -0.457 55.364 56.100 -0.465 0.000 0.906 109 R CB 1.466 31.467 30.300 -0.498 0.000 1.215 109 R HN 0.604 nan 8.270 nan 0.000 0.449 110 M N 6.571 125.913 119.600 -0.431 0.000 2.065 110 M HA 0.364 4.844 4.480 -0.000 0.000 0.332 110 M C -1.496 174.701 176.300 -0.172 0.000 0.988 110 M CA -0.471 54.644 55.300 -0.308 0.000 0.944 110 M CB 0.621 33.115 32.600 -0.176 0.000 1.357 110 M HN 0.445 nan 8.290 nan 0.000 0.388 111 F N 0.018 119.946 119.950 -0.038 0.000 2.569 111 F HA 1.023 5.550 4.527 -0.000 0.000 0.312 111 F C -0.071 175.715 175.800 -0.023 0.000 1.109 111 F CA -0.876 57.112 58.000 -0.020 0.000 0.919 111 F CB 1.667 40.656 39.000 -0.017 0.000 1.211 111 F HN 0.508 nan 8.300 nan 0.000 0.446 112 G N 1.673 110.625 108.800 0.252 0.000 2.348 112 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 112 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 112 G C -1.603 173.354 174.900 0.095 0.000 1.258 112 G CA -0.928 44.279 45.100 0.179 0.000 0.868 112 G HN 0.623 nan 8.290 nan 0.000 0.488 113 L N 0.450 121.714 121.223 0.068 0.000 3.069 113 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 113 L C 1.221 178.124 176.870 0.055 0.000 1.201 113 L CA -0.244 54.640 54.840 0.074 0.000 1.015 113 L CB 0.547 42.634 42.059 0.047 0.000 1.371 113 L HN 0.420 nan 8.230 nan 0.000 0.574 114 R N 0.720 121.250 120.500 0.050 0.000 2.679 114 R HA 0.219 4.559 4.340 -0.000 0.000 0.269 114 R C -0.116 176.214 176.300 0.049 0.000 1.076 114 R CA -0.169 55.955 56.100 0.040 0.000 1.160 114 R CB 1.113 31.434 30.300 0.036 0.000 1.054 114 R HN -0.091 nan 8.270 nan 0.000 0.507 115 V N 4.941 124.879 119.914 0.040 0.000 2.070 115 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 115 V C 0.371 176.506 176.094 0.068 0.000 1.472 115 V CA 0.507 62.837 62.300 0.051 0.000 1.453 115 V CB -0.522 31.322 31.823 0.035 0.000 1.503 115 V HN 0.515 nan 8.190 nan 0.000 0.501 116 E N 3.783 124.036 120.200 0.088 0.000 1.972 116 E HA 0.096 4.446 4.350 -0.000 0.000 0.292 116 E C 0.305 176.996 176.600 0.151 0.000 1.193 116 E CA -0.111 56.353 56.400 0.107 0.000 1.228 116 E CB 0.296 30.067 29.700 0.118 0.000 1.167 116 E HN 0.832 nan 8.360 nan 0.000 0.479 117 D N 0.756 121.230 120.400 0.124 0.000 2.406 117 D HA 0.220 4.860 4.640 -0.000 0.000 0.288 117 D C 0.016 176.397 176.300 0.135 0.000 1.186 117 D CA -0.418 53.676 54.000 0.156 0.000 1.098 117 D CB 0.534 41.411 40.800 0.129 0.000 1.160 117 D HN 0.011 nan 8.370 nan 0.000 0.561 118 E N -2.003 118.281 120.200 0.140 0.000 2.317 118 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 118 E C 0.040 176.651 176.600 0.018 0.000 0.885 118 E CA -0.530 55.927 56.400 0.095 0.000 0.760 118 E CB 2.060 31.958 29.700 0.330 0.000 1.227 118 E HN 0.758 nan 8.360 nan 0.000 0.434 119 G N 1.605 110.318 108.800 -0.146 0.000 2.525 119 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.248 119 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.248 119 G C -0.436 174.189 174.900 -0.458 0.000 1.238 119 G CA -0.271 44.688 45.100 -0.235 0.000 0.926 119 G HN 1.181 nan 8.290 nan 0.000 0.574 120 S N -2.491 112.993 115.700 -0.359 0.000 2.663 120 S HA 0.642 5.112 4.470 -0.000 0.000 0.264 120 S C -1.508 172.875 174.600 -0.363 0.000 1.112 120 S CA -0.639 57.386 58.200 -0.293 0.000 0.823 120 S CB 1.505 64.252 63.200 -0.755 0.000 1.111 120 S HN 1.532 nan 8.310 nan 0.000 0.476 121 Y N 0.363 120.756 120.300 0.154 0.000 2.553 121 Y HA 0.745 5.295 4.550 -0.000 0.000 0.347 121 Y C 0.447 176.308 175.900 -0.064 0.000 1.019 121 Y CA -0.405 57.772 58.100 0.129 0.000 1.032 121 Y CB 2.517 41.158 38.460 0.303 0.000 1.284 121 Y HN 1.025 nan 8.280 nan 0.000 0.466 122 T N -1.902 112.639 114.554 -0.022 0.000 2.926 122 T HA 0.629 4.979 4.350 -0.000 0.000 0.289 122 T C -1.335 172.947 174.700 -0.697 0.000 1.054 122 T CA -0.823 61.127 62.100 -0.250 0.000 1.015 122 T CB 1.688 70.485 68.868 -0.118 0.000 1.167 122 T HN 0.790 nan 8.240 nan 0.000 0.526 123 c N 3.551 121.780 118.600 -0.618 0.000 2.789 123 c HA 0.665 5.235 4.570 -0.000 0.000 0.324 123 c C -0.908 173.041 174.090 -0.235 0.000 1.042 123 c CA -0.865 54.985 56.329 -0.797 0.000 1.396 123 c CB -1.476 40.536 42.510 -0.831 0.000 1.870 123 c HN 0.970 nan 8.230 nan 0.000 0.470 124 L N 2.590 123.692 121.223 -0.201 0.000 2.341 124 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 124 L C -0.957 175.897 176.870 -0.028 0.000 1.005 124 L CA -0.303 54.550 54.840 0.022 0.000 0.818 124 L CB 1.082 43.149 42.059 0.012 0.000 1.259 124 L HN 0.284 nan 8.230 nan 0.000 0.418 125 F N 1.708 121.656 119.950 -0.003 0.000 2.509 125 F HA 0.832 5.359 4.527 -0.000 0.000 0.334 125 F C 0.273 176.076 175.800 0.005 0.000 1.060 125 F CA -0.937 57.067 58.000 0.006 0.000 0.997 125 F CB 2.060 41.062 39.000 0.002 0.000 1.271 125 F HN 0.385 nan 8.300 nan 0.000 0.488 126 V N -1.372 118.655 119.914 0.188 0.000 2.823 126 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 126 V C -0.750 175.399 176.094 0.092 0.000 1.072 126 V CA -0.647 61.716 62.300 0.105 0.000 0.937 126 V CB 1.446 33.303 31.823 0.057 0.000 1.013 126 V HN 0.775 nan 8.190 nan 0.000 0.430 127 T N 1.774 116.374 114.554 0.076 0.000 2.956 127 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 127 T C 0.031 174.811 174.700 0.134 0.000 1.151 127 T CA -0.297 61.868 62.100 0.108 0.000 1.024 127 T CB 2.154 71.081 68.868 0.099 0.000 1.140 127 T HN 0.597 nan 8.240 nan 0.000 0.473 128 F N 1.810 121.798 119.950 0.064 0.000 2.060 128 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 128 F C -0.900 174.923 175.800 0.039 0.000 1.120 128 F CA 0.566 58.600 58.000 0.056 0.000 1.205 128 F CB -0.495 38.547 39.000 0.070 0.000 0.986 128 F HN 0.445 nan 8.300 nan 0.000 0.470 129 P HA -0.098 nan 4.420 nan 0.000 0.291 129 P C -0.913 176.459 177.300 0.121 0.000 1.287 129 P CA -0.182 63.013 63.100 0.157 0.000 0.767 129 P CB 0.117 31.872 31.700 0.091 0.000 1.290 130 Q N 0.454 120.299 119.800 0.075 0.000 2.281 130 Q HA 0.315 4.655 4.340 -0.000 0.000 0.267 130 Q C 0.241 176.267 176.000 0.044 0.000 1.053 130 Q CA 0.727 56.562 55.803 0.053 0.000 0.905 130 Q CB -0.318 28.442 28.738 0.035 0.000 1.195 130 Q HN 0.768 nan 8.270 nan 0.000 0.398 131 G N 2.228 111.056 108.800 0.047 0.000 4.782 131 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.221 131 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.221 131 G C -0.299 174.640 174.900 0.065 0.000 0.706 131 G CA -0.336 44.789 45.100 0.042 0.000 1.108 131 G HN 0.461 nan 8.290 nan 0.000 0.722 132 S N 1.728 117.461 115.700 0.055 0.000 4.069 132 S HA 0.527 4.997 4.470 -0.000 0.000 0.192 132 S C 0.404 175.035 174.600 0.052 0.000 1.441 132 S CA -0.226 58.006 58.200 0.054 0.000 0.994 132 S CB -0.007 63.210 63.200 0.029 0.000 1.456 132 S HN 0.839 nan 8.310 nan 0.000 0.458 133 R N -0.666 119.880 120.500 0.076 0.000 2.825 133 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 133 R C -1.544 174.813 176.300 0.094 0.000 1.026 133 R CA -0.360 55.776 56.100 0.062 0.000 0.867 133 R CB 0.398 30.718 30.300 0.034 0.000 1.268 133 R HN 0.212 nan 8.270 nan 0.000 0.491 134 S N -0.079 115.667 115.700 0.076 0.000 4.150 134 S HA 0.499 4.969 4.470 -0.000 0.000 0.275 134 S C -1.802 172.816 174.600 0.031 0.000 1.004 134 S CA 0.156 58.401 58.200 0.075 0.000 1.234 134 S CB 0.775 64.113 63.200 0.230 0.000 1.818 134 S HN 0.573 nan 8.310 nan 0.000 0.499 135 V N 3.327 123.256 119.914 0.025 0.000 2.888 135 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 135 V C -1.930 174.142 176.094 -0.037 0.000 1.114 135 V CA -0.866 61.431 62.300 -0.005 0.000 0.940 135 V CB 2.003 33.825 31.823 -0.002 0.000 1.021 135 V HN 0.924 nan 8.190 nan 0.000 0.426 136 D N 5.239 125.614 120.400 -0.042 0.000 2.351 136 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 136 D C -0.657 175.645 176.300 0.003 0.000 1.137 136 D CA -0.039 53.925 54.000 -0.060 0.000 0.879 136 D CB 2.289 43.031 40.800 -0.097 0.000 1.181 136 D HN 0.353 nan 8.370 nan 0.000 0.448 137 I N 2.863 123.451 120.570 0.029 0.000 2.667 137 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 137 I C -1.604 174.649 176.117 0.226 0.000 1.267 137 I CA -0.419 60.946 61.300 0.107 0.000 1.055 137 I CB 1.531 39.548 38.000 0.028 0.000 1.294 137 I HN 0.591 nan 8.210 nan 0.000 0.429 138 W N 7.448 128.757 121.300 0.015 0.000 3.018 138 W HA 0.803 5.463 4.660 0.000 0.000 0.352 138 W C -1.800 174.765 176.519 0.078 0.000 1.230 138 W CA -0.615 56.778 57.345 0.080 0.000 1.162 138 W CB 1.304 30.791 29.460 0.044 0.000 1.483 138 W HN 0.629 nan 8.180 nan 0.000 0.584 139 L N -0.208 120.966 121.223 -0.081 0.000 2.951 139 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 139 L C 0.239 177.051 176.870 -0.097 0.000 0.840 139 L CA -0.848 53.681 54.840 -0.518 0.000 1.377 139 L CB 0.754 42.595 42.059 -0.363 0.000 1.599 139 L HN 0.517 nan 8.230 nan 0.000 0.447 140 R N -0.981 119.487 120.500 -0.053 0.000 2.603 140 R HA 0.601 4.941 4.340 -0.000 0.000 0.225 140 R C -0.222 176.133 176.300 0.091 0.000 1.300 140 R CA -0.163 55.951 56.100 0.023 0.000 1.075 140 R CB 1.189 31.474 30.300 -0.025 0.000 1.663 140 R HN 0.328 nan 8.270 nan 0.000 0.546 141 V N -1.414 118.539 119.914 0.066 0.000 5.699 141 V HA 0.079 4.199 4.120 -0.000 0.000 0.097 141 V C 0.199 176.297 176.094 0.008 0.000 0.952 141 V CA -0.107 62.235 62.300 0.070 0.000 1.203 141 V CB -0.014 31.879 31.823 0.117 0.000 1.952 141 V HN 0.372 nan 8.190 nan 0.000 0.563 142 L N -0.085 121.128 121.223 -0.016 0.000 2.195 142 L HA 0.790 5.130 4.340 -0.000 0.000 0.210 142 L C 0.839 177.576 176.870 -0.222 0.000 1.167 142 L CA 2.199 56.994 54.840 -0.075 0.000 2.087 142 L CB 0.192 42.237 42.059 -0.023 0.000 1.781 142 L HN 0.834 nan 8.230 nan 0.000 0.963 143 A N -1.771 120.963 122.820 -0.144 0.000 3.567 143 A HA 0.169 4.489 4.320 -0.000 0.000 0.068 143 A C -0.901 176.602 177.584 -0.135 0.000 1.302 143 A CA 0.151 52.039 52.037 -0.249 0.000 1.226 143 A CB -0.563 17.610 19.000 -1.379 0.000 0.916 143 A HN 0.307 nan 8.150 nan 0.000 0.431 144 K N 1.048 121.253 120.400 -0.324 0.000 2.318 144 K HA 0.763 5.083 4.320 -0.000 0.000 0.249 144 K C -2.993 173.486 176.600 -0.201 0.000 0.942 144 K CA -1.590 54.570 56.287 -0.212 0.000 0.808 144 K CB 2.649 35.432 32.500 0.471 0.000 1.189 144 K HN 0.513 nan 8.250 nan 0.000 0.428 145 P HA 0.381 nan 4.420 nan 0.000 0.309 145 P C -1.465 175.798 177.300 -0.061 0.000 1.302 145 P CA -0.725 62.303 63.100 -0.120 0.000 0.835 145 P CB 1.495 33.115 31.700 -0.134 0.000 1.324 146 Q N -0.004 119.754 119.800 -0.069 0.000 2.389 146 Q HA 0.515 4.855 4.340 -0.000 0.000 0.277 146 Q C -1.115 174.839 176.000 -0.076 0.000 1.082 146 Q CA -0.440 55.316 55.803 -0.079 0.000 0.810 146 Q CB 2.461 31.163 28.738 -0.061 0.000 1.374 146 Q HN 0.445 nan 8.270 nan 0.000 0.422 147 N N -0.403 118.243 118.700 -0.090 0.000 2.284 147 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 147 N C -1.481 173.988 175.510 -0.069 0.000 1.179 147 N CA -0.326 52.675 53.050 -0.082 0.000 0.774 147 N CB 2.229 40.651 38.487 -0.109 0.000 1.548 147 N HN 0.346 nan 8.380 nan 0.000 0.473 148 T N -0.223 114.303 114.554 -0.046 0.000 2.853 148 T HA 0.811 5.161 4.350 -0.000 0.000 0.311 148 T C -1.397 173.306 174.700 0.004 0.000 1.307 148 T CA -0.681 61.404 62.100 -0.024 0.000 1.019 148 T CB 1.690 70.551 68.868 -0.012 0.000 1.264 148 T HN 0.535 nan 8.240 nan 0.000 0.497 149 A N 1.846 124.684 122.820 0.030 0.000 2.342 149 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 149 A C -0.619 177.019 177.584 0.090 0.000 1.125 149 A CA -0.828 51.264 52.037 0.093 0.000 0.785 149 A CB 0.824 19.900 19.000 0.126 0.000 1.221 149 A HN 0.879 nan 8.150 nan 0.000 0.463 150 E N 0.637 120.907 120.200 0.116 0.000 2.256 150 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 150 E C -1.741 174.904 176.600 0.075 0.000 0.877 150 E CA -0.883 55.561 56.400 0.072 0.000 0.757 150 E CB 2.186 31.913 29.700 0.045 0.000 1.183 150 E HN 0.469 nan 8.360 nan 0.000 0.418 151 V N 4.137 124.072 119.914 0.035 0.000 2.409 151 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 151 V C -1.350 174.728 176.094 -0.026 0.000 1.017 151 V CA 0.119 62.427 62.300 0.013 0.000 0.841 151 V CB 1.064 32.896 31.823 0.016 0.000 1.003 151 V HN 0.841 nan 8.190 nan 0.000 0.426 152 Q N 5.931 125.708 119.800 -0.038 0.000 2.776 152 Q HA 0.470 4.810 4.340 -0.000 0.000 0.289 152 Q C -2.128 173.833 176.000 -0.065 0.000 0.912 152 Q CA -0.905 54.860 55.803 -0.063 0.000 0.789 152 Q CB 2.143 30.838 28.738 -0.072 0.000 1.498 152 Q HN 0.762 nan 8.270 nan 0.000 0.408 153 K N -0.540 119.818 120.400 -0.070 0.000 1.884 153 K HA 0.691 5.011 4.320 -0.000 0.000 0.250 153 K C -0.224 176.330 176.600 -0.078 0.000 1.009 153 K CA -0.710 55.529 56.287 -0.080 0.000 0.925 153 K CB 0.310 32.765 32.500 -0.075 0.000 1.839 153 K HN 0.267 nan 8.250 nan 0.000 0.735 154 V N 2.056 121.922 119.914 -0.080 0.000 2.788 154 V HA -0.073 4.047 4.120 -0.000 0.000 0.307 154 V C 0.074 176.118 176.094 -0.084 0.000 1.069 154 V CA 0.382 62.639 62.300 -0.073 0.000 1.173 154 V CB 0.375 32.163 31.823 -0.058 0.000 0.925 154 V HN 0.522 nan 8.190 nan 0.000 0.492 155 Q N 3.636 123.383 119.800 -0.087 0.000 2.423 155 Q HA 0.360 4.700 4.340 -0.000 0.000 0.235 155 Q C -0.779 175.153 176.000 -0.113 0.000 1.100 155 Q CA -0.276 55.481 55.803 -0.078 0.000 0.908 155 Q CB 0.785 29.497 28.738 -0.044 0.000 1.312 155 Q HN 0.493 nan 8.270 nan 0.000 0.497 156 L N 2.984 124.157 121.223 -0.083 0.000 2.318 156 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 156 L C -0.532 176.326 176.870 -0.020 0.000 1.008 156 L CA 0.064 54.871 54.840 -0.055 0.000 0.846 156 L CB 1.790 43.820 42.059 -0.047 0.000 1.220 156 L HN 0.412 nan 8.230 nan 0.000 0.423 157 T N 2.481 117.031 114.554 -0.007 0.000 2.932 157 T HA 0.867 5.217 4.350 -0.000 0.000 0.289 157 T C -0.006 174.699 174.700 0.009 0.000 1.039 157 T CA -0.097 62.003 62.100 0.001 0.000 1.024 157 T CB 1.414 70.281 68.868 -0.000 0.000 1.090 157 T HN 0.696 nan 8.240 nan 0.000 0.496 158 G N 0.622 109.427 108.800 0.009 0.000 2.509 158 G HA2 0.627 4.587 3.960 -0.000 0.000 0.328 158 G HA3 0.627 4.587 3.960 -0.000 0.000 0.328 158 G C -0.595 174.310 174.900 0.009 0.000 1.194 158 G CA -0.837 44.267 45.100 0.008 0.000 0.967 158 G HN 0.893 nan 8.290 nan 0.000 0.488 159 E N -0.773 119.434 120.200 0.011 0.000 4.126 159 E HA 0.229 4.579 4.350 -0.000 0.000 0.198 159 E C -2.873 173.734 176.600 0.012 0.000 1.093 159 E CA -0.955 55.450 56.400 0.008 0.000 1.471 159 E CB 1.378 31.081 29.700 0.005 0.000 1.190 159 E HN 0.386 nan 8.360 nan 0.000 0.407 160 P HA 0.272 nan 4.420 nan 0.000 0.348 160 P C 0.313 177.637 177.300 0.040 0.000 1.239 160 P CA -0.395 62.730 63.100 0.042 0.000 0.783 160 P CB 0.455 32.199 31.700 0.074 0.000 1.515 161 V N -2.983 116.983 119.914 0.086 0.000 3.015 161 V HA -0.089 4.031 4.120 -0.000 0.000 0.268 161 V C -1.717 174.383 176.094 0.010 0.000 1.603 161 V CA 0.291 62.636 62.300 0.076 0.000 1.542 161 V CB -1.433 30.454 31.823 0.108 0.000 0.867 161 V HN 0.564 nan 8.190 nan 0.000 0.507 162 P HA 0.222 nan 4.420 nan 0.000 0.244 162 P C 0.152 177.427 177.300 -0.041 0.000 1.191 162 P CA 0.459 63.540 63.100 -0.032 0.000 0.829 162 P CB 0.511 32.185 31.700 -0.042 0.000 1.008 163 M N 0.002 119.580 119.600 -0.035 0.000 2.271 163 M HA 0.695 5.175 4.480 -0.000 0.000 0.285 163 M C -1.873 174.422 176.300 -0.009 0.000 1.059 163 M CA -1.063 54.228 55.300 -0.014 0.000 0.940 163 M CB 2.809 35.415 32.600 0.009 0.000 1.636 163 M HN -0.224 nan 8.290 nan 0.000 0.460 164 A N 4.981 127.765 122.820 -0.059 0.000 2.276 164 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 164 A C -0.603 177.073 177.584 0.154 0.000 1.235 164 A CA -0.552 51.465 52.037 -0.032 0.000 0.867 164 A CB 0.464 19.294 19.000 -0.283 0.000 1.137 164 A HN 0.948 nan 8.150 nan 0.000 0.527 165 R N 2.138 122.834 120.500 0.327 0.000 2.445 165 R HA 0.474 4.814 4.340 -0.000 0.000 0.308 165 R C -1.315 175.283 176.300 0.496 0.000 0.961 165 R CA -0.389 55.989 56.100 0.464 0.000 0.862 165 R CB 1.347 31.802 30.300 0.258 0.000 1.144 165 R HN 0.715 nan 8.270 nan 0.000 0.447 166 c N 6.513 125.421 118.600 0.512 0.000 2.170 166 c HA 0.322 4.892 4.570 -0.000 0.000 0.339 166 c C 0.172 174.303 174.090 0.068 0.000 1.056 166 c CA -0.529 55.861 56.329 0.101 0.000 1.535 166 c CB -0.232 42.000 42.510 -0.463 0.000 1.785 166 c HN 0.636 nan 8.230 nan 0.000 0.440 167 V N 5.573 125.532 119.914 0.075 0.000 2.637 167 V HA 0.439 4.559 4.120 -0.000 0.000 0.296 167 V C 0.382 176.479 176.094 0.005 0.000 1.046 167 V CA 0.802 63.139 62.300 0.060 0.000 1.066 167 V CB 1.810 33.669 31.823 0.059 0.000 0.968 167 V HN 0.854 nan 8.190 nan 0.000 0.483 168 S N 4.535 120.240 115.700 0.008 0.000 2.664 168 S HA 0.380 4.850 4.470 -0.000 0.000 0.262 168 S C -0.424 174.157 174.600 -0.031 0.000 1.229 168 S CA -0.323 57.864 58.200 -0.022 0.000 1.151 168 S CB 0.779 63.967 63.200 -0.020 0.000 1.054 168 S HN 1.048 nan 8.310 nan 0.000 0.483 169 T N 3.152 117.678 114.554 -0.045 0.000 2.767 169 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 169 T C 0.478 175.132 174.700 -0.076 0.000 0.973 169 T CA 0.824 62.885 62.100 -0.065 0.000 0.996 169 T CB 0.302 69.137 68.868 -0.054 0.000 0.927 169 T HN 1.586 nan 8.240 nan 0.000 0.456 170 G N 2.873 111.617 108.800 -0.094 0.000 2.799 170 G HA2 0.272 4.232 3.960 -0.000 0.000 0.271 170 G HA3 0.272 4.232 3.960 -0.000 0.000 0.271 170 G C 0.123 174.960 174.900 -0.104 0.000 1.067 170 G CA -0.310 44.734 45.100 -0.093 0.000 1.251 170 G HN 1.369 nan 8.290 nan 0.000 0.560 171 G N 0.818 109.560 108.800 -0.098 0.000 2.029 171 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 171 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 171 G C 0.440 175.325 174.900 -0.025 0.000 1.362 171 G CA 0.506 45.541 45.100 -0.108 0.000 1.226 171 G HN 0.801 nan 8.290 nan 0.000 0.599 172 R N 2.552 123.047 120.500 -0.009 0.000 2.094 172 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 172 R C -1.289 175.045 176.300 0.056 0.000 1.137 172 R CA 1.557 57.666 56.100 0.015 0.000 0.943 172 R CB -0.990 29.314 30.300 0.008 0.000 0.850 172 R HN 0.450 nan 8.270 nan 0.000 0.433 173 P HA 0.217 nan 4.420 nan 0.000 0.277 173 P C -2.625 174.777 177.300 0.171 0.000 1.354 173 P CA -1.673 61.497 63.100 0.117 0.000 0.891 173 P CB 0.770 32.526 31.700 0.093 0.000 1.058 174 P HA 0.019 nan 4.420 nan 0.000 0.262 174 P C 0.098 177.478 177.300 0.134 0.000 1.182 174 P CA 0.363 63.519 63.100 0.094 0.000 0.761 174 P CB 0.319 32.053 31.700 0.058 0.000 0.795 175 A N 4.157 127.064 122.820 0.146 0.000 2.454 175 A HA 0.139 4.459 4.320 -0.000 0.000 0.260 175 A C 0.713 178.344 177.584 0.079 0.000 1.106 175 A CA -0.429 51.705 52.037 0.161 0.000 0.780 175 A CB -0.134 18.943 19.000 0.128 0.000 1.044 175 A HN 0.572 nan 8.150 nan 0.000 0.498 176 Q N 3.764 123.603 119.800 0.065 0.000 2.489 176 Q HA 0.152 4.492 4.340 -0.000 0.000 0.231 176 Q C -0.132 175.869 176.000 0.002 0.000 1.273 176 Q CA 0.149 55.969 55.803 0.029 0.000 0.898 176 Q CB -0.874 27.876 28.738 0.020 0.000 1.545 176 Q HN 0.670 nan 8.270 nan 0.000 0.538 177 I N 0.354 120.912 120.570 -0.020 0.000 2.533 177 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 177 I C -0.218 175.843 176.117 -0.094 0.000 1.109 177 I CA -0.315 60.932 61.300 -0.088 0.000 1.412 177 I CB 0.457 38.398 38.000 -0.099 0.000 1.396 177 I HN 0.373 nan 8.210 nan 0.000 0.543 178 T N 1.691 116.150 114.554 -0.158 0.000 2.930 178 T HA 0.352 4.702 4.350 -0.000 0.000 0.313 178 T C -1.120 173.468 174.700 -0.187 0.000 1.019 178 T CA -0.475 61.563 62.100 -0.104 0.000 1.004 178 T CB 0.356 69.198 68.868 -0.044 0.000 0.987 178 T HN 0.668 nan 8.240 nan 0.000 0.456 179 W N 4.706 125.949 121.300 -0.095 0.000 2.358 179 W HA 0.449 5.109 4.660 -0.000 0.000 0.307 179 W C 0.616 177.104 176.519 -0.051 0.000 1.203 179 W CA -0.222 57.060 57.345 -0.105 0.000 1.279 179 W CB 0.546 29.973 29.460 -0.056 0.000 1.264 179 W HN 0.915 nan 8.180 nan 0.000 0.474 180 H N 0.557 119.845 119.070 0.365 0.000 2.906 180 H HA 0.768 5.324 4.556 -0.000 0.000 0.337 180 H C 0.047 175.511 175.328 0.227 0.000 1.257 180 H CA -0.750 55.431 56.048 0.221 0.000 1.192 180 H CB 1.360 31.197 29.762 0.125 0.000 1.912 180 H HN 0.159 nan 8.280 nan 0.000 0.573 181 S N -0.623 115.312 115.700 0.392 0.000 3.972 181 S HA 0.230 4.700 4.470 -0.000 0.000 0.190 181 S C 0.073 174.755 174.600 0.136 0.000 1.204 181 S CA 0.432 58.780 58.200 0.247 0.000 1.285 181 S CB 0.484 63.759 63.200 0.126 0.000 1.849 181 S HN 0.669 nan 8.310 nan 0.000 0.762 182 D N -0.439 120.005 120.400 0.073 0.000 2.212 182 D HA 0.440 5.080 4.640 -0.000 0.000 0.311 182 D C 0.292 176.604 176.300 0.019 0.000 1.091 182 D CA 0.115 54.137 54.000 0.038 0.000 0.910 182 D CB 0.374 41.197 40.800 0.038 0.000 1.707 182 D HN 0.471 nan 8.370 nan 0.000 0.522 183 L N -0.767 120.468 121.223 0.020 0.000 2.216 183 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 183 L C 1.444 178.321 176.870 0.011 0.000 1.036 183 L CA -0.771 54.076 54.840 0.011 0.000 0.914 183 L CB 1.303 43.366 42.059 0.007 0.000 1.501 183 L HN -0.057 nan 8.230 nan 0.000 0.485 184 G N -0.826 107.977 108.800 0.006 0.000 3.061 184 G HA2 0.088 4.048 3.960 -0.000 0.000 0.208 184 G HA3 0.088 4.048 3.960 -0.000 0.000 0.208 184 G C 0.768 175.668 174.900 0.001 0.000 1.175 184 G CA 0.408 45.510 45.100 0.005 0.000 0.812 184 G HN 0.738 nan 8.290 nan 0.000 0.523 185 G N 0.011 108.810 108.800 -0.001 0.000 3.562 185 G HA2 0.294 4.254 3.960 -0.000 0.000 0.279 185 G HA3 0.294 4.254 3.960 -0.000 0.000 0.279 185 G C 0.867 175.756 174.900 -0.019 0.000 1.314 185 G CA -0.177 44.916 45.100 -0.012 0.000 1.189 185 G HN 0.365 nan 8.290 nan 0.000 0.562 186 M N 0.184 119.783 119.600 -0.003 0.000 2.718 186 M HA 0.246 4.726 4.480 -0.000 0.000 0.259 186 M C -1.632 174.665 176.300 -0.005 0.000 1.240 186 M CA -0.003 55.301 55.300 0.008 0.000 1.210 186 M CB 0.204 32.840 32.600 0.060 0.000 1.281 186 M HN -0.101 nan 8.290 nan 0.000 0.515 187 P HA -0.024 nan 4.420 nan 0.000 0.231 187 P C -1.443 175.836 177.300 -0.035 0.000 1.210 187 P CA 1.070 64.165 63.100 -0.009 0.000 1.332 187 P CB -0.513 31.183 31.700 -0.006 0.000 1.594 188 Q N 0.406 120.172 119.800 -0.056 0.000 3.335 188 Q HA 0.200 4.540 4.340 -0.000 0.000 0.185 188 Q C -0.886 175.025 176.000 -0.147 0.000 0.811 188 Q CA -0.143 55.597 55.803 -0.106 0.000 1.205 188 Q CB 0.411 29.085 28.738 -0.106 0.000 1.580 188 Q HN 0.185 nan 8.270 nan 0.000 0.587 189 T N -0.216 114.246 114.554 -0.154 0.000 3.337 189 T HA 0.396 4.746 4.350 -0.000 0.000 0.321 189 T C -1.292 173.291 174.700 -0.195 0.000 0.852 189 T CA -0.178 61.837 62.100 -0.142 0.000 1.242 189 T CB 0.932 69.812 68.868 0.020 0.000 0.979 189 T HN 0.270 nan 8.240 nan 0.000 0.508 190 S N 2.863 118.311 115.700 -0.419 0.000 2.617 190 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 190 S C -0.591 173.802 174.600 -0.345 0.000 1.189 190 S CA -0.527 57.434 58.200 -0.398 0.000 1.036 190 S CB 1.530 64.418 63.200 -0.518 0.000 1.014 190 S HN 0.820 nan 8.310 nan 0.000 0.522 191 Q N 2.401 122.136 119.800 -0.108 0.000 2.365 191 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 191 Q C -1.572 174.517 176.000 0.147 0.000 1.061 191 Q CA -0.801 55.023 55.803 0.036 0.000 0.816 191 Q CB 1.762 30.525 28.738 0.042 0.000 1.325 191 Q HN 0.545 nan 8.270 nan 0.000 0.446 192 V N 6.425 126.480 119.914 0.234 0.000 2.427 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 192 V C -1.803 174.408 176.094 0.196 0.000 1.046 192 V CA -1.007 61.437 62.300 0.240 0.000 0.970 192 V CB 0.634 32.630 31.823 0.289 0.000 1.001 192 V HN 0.749 nan 8.190 nan 0.000 0.476 193 P HA 0.184 nan 4.420 nan 0.000 0.312 193 P C 0.158 177.579 177.300 0.202 0.000 1.307 193 P CA -0.258 62.932 63.100 0.151 0.000 0.738 193 P CB 0.718 32.489 31.700 0.119 0.000 1.422 194 G N -0.111 108.782 108.800 0.154 0.000 2.546 194 G HA2 0.457 4.417 3.960 -0.000 0.000 0.320 194 G HA3 0.457 4.417 3.960 -0.000 0.000 0.320 194 G C -0.442 174.567 174.900 0.182 0.000 0.984 194 G CA -0.539 44.635 45.100 0.122 0.000 1.183 194 G HN 0.397 nan 8.290 nan 0.000 0.443 195 F N 3.141 123.109 119.950 0.030 0.000 2.384 195 F HA 0.514 5.041 4.527 -0.000 0.000 0.359 195 F C 0.171 175.983 175.800 0.020 0.000 1.143 195 F CA -1.709 56.305 58.000 0.024 0.000 1.216 195 F CB 0.632 39.646 39.000 0.024 0.000 1.512 195 F HN 0.287 nan 8.300 nan 0.000 0.573 196 L N 3.119 124.300 121.223 -0.070 0.000 2.499 196 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 196 L C 0.498 177.287 176.870 -0.135 0.000 1.195 196 L CA 0.195 54.959 54.840 -0.128 0.000 0.882 196 L CB 0.965 42.998 42.059 -0.043 0.000 1.133 196 L HN 0.772 nan 8.230 nan 0.000 0.483 197 S N 2.989 118.585 115.700 -0.172 0.000 2.661 197 S HA 0.429 4.899 4.470 -0.000 0.000 0.265 197 S C 0.688 175.249 174.600 -0.065 0.000 1.225 197 S CA -0.175 57.956 58.200 -0.115 0.000 0.986 197 S CB 0.772 63.893 63.200 -0.133 0.000 1.008 197 S HN 1.092 nan 8.310 nan 0.000 0.565 198 G N 1.449 110.223 108.800 -0.044 0.000 2.477 198 G HA2 0.114 4.074 3.960 -0.000 0.000 0.290 198 G HA3 0.114 4.074 3.960 -0.000 0.000 0.290 198 G C 0.756 175.639 174.900 -0.028 0.000 0.700 198 G CA 0.969 46.052 45.100 -0.027 0.000 1.304 198 G HN 1.183 nan 8.290 nan 0.000 0.289 199 T N -0.489 114.052 114.554 -0.021 0.000 8.985 199 T HA -0.280 4.070 4.350 -0.000 0.000 0.339 199 T C 0.662 175.347 174.700 -0.025 0.000 1.929 199 T CA 1.500 63.591 62.100 -0.016 0.000 2.929 199 T CB -1.051 67.811 68.868 -0.011 0.000 2.454 199 T HN 0.902 nan 8.240 nan 0.000 1.140 200 V N 1.866 121.754 119.914 -0.042 0.000 2.540 200 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 200 V C 0.195 176.244 176.094 -0.075 0.000 1.035 200 V CA -0.330 61.937 62.300 -0.054 0.000 0.873 200 V CB 2.188 33.972 31.823 -0.065 0.000 0.992 200 V HN 0.372 nan 8.190 nan 0.000 0.428 201 T N 5.256 119.774 114.554 -0.061 0.000 2.909 201 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 201 T C -0.543 174.096 174.700 -0.101 0.000 1.005 201 T CA -0.145 61.912 62.100 -0.072 0.000 1.084 201 T CB 1.573 70.429 68.868 -0.021 0.000 0.975 201 T HN 0.611 nan 8.240 nan 0.000 0.509 202 V N 2.071 121.891 119.914 -0.156 0.000 2.789 202 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 202 V C -0.517 175.530 176.094 -0.078 0.000 1.073 202 V CA -0.193 62.006 62.300 -0.168 0.000 0.921 202 V CB 2.300 33.933 31.823 -0.317 0.000 1.009 202 V HN 1.036 nan 8.190 nan 0.000 0.426 203 T N 3.542 118.096 114.554 0.000 0.000 2.841 203 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 203 T C -1.284 173.484 174.700 0.114 0.000 1.166 203 T CA -0.267 61.885 62.100 0.087 0.000 1.007 203 T CB 1.990 70.903 68.868 0.074 0.000 1.253 203 T HN 0.888 nan 8.240 nan 0.000 0.511 204 S N 1.962 117.768 115.700 0.175 0.000 2.706 204 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 204 S C -1.479 173.302 174.600 0.302 0.000 1.163 204 S CA -0.549 57.782 58.200 0.218 0.000 1.042 204 S CB 1.105 64.451 63.200 0.244 0.000 1.079 204 S HN 0.714 nan 8.310 nan 0.000 0.474 205 L N 5.849 127.221 121.223 0.250 0.000 2.289 205 L HA 0.781 5.121 4.340 -0.000 0.000 0.285 205 L C -0.827 176.403 176.870 0.601 0.000 1.049 205 L CA 0.021 55.034 54.840 0.289 0.000 0.804 205 L CB 0.354 42.502 42.059 0.149 0.000 1.195 205 L HN 0.774 nan 8.230 nan 0.000 0.428 206 W N 6.395 127.906 121.300 0.352 0.000 3.107 206 W HA 0.707 5.367 4.660 -0.000 0.000 0.331 206 W C -1.659 174.837 176.519 -0.039 0.000 1.204 206 W CA -1.322 56.157 57.345 0.223 0.000 1.184 206 W CB 0.843 30.381 29.460 0.129 0.000 1.421 206 W HN 0.602 nan 8.180 nan 0.000 0.544 207 I N 0.656 121.210 120.570 -0.026 0.000 2.827 207 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 207 I C -0.171 175.907 176.117 -0.066 0.000 1.235 207 I CA -1.548 59.601 61.300 -0.251 0.000 1.021 207 I CB 2.195 39.804 38.000 -0.651 0.000 1.259 207 I HN 0.645 nan 8.210 nan 0.000 0.427 208 L N 5.925 127.140 121.223 -0.014 0.000 3.295 208 L HA -0.134 4.206 4.340 -0.000 0.000 0.686 208 L C 0.026 176.810 176.870 -0.143 0.000 1.088 208 L CA 0.551 55.369 54.840 -0.037 0.000 1.255 208 L CB -0.508 41.560 42.059 0.015 0.000 1.713 208 L HN 1.309 nan 8.230 nan 0.000 0.868 209 V N 1.711 121.551 119.914 -0.124 0.000 5.195 209 V HA -0.216 3.904 4.120 -0.000 0.000 0.361 209 V C -1.349 174.718 176.094 -0.045 0.000 0.690 209 V CA 0.334 62.580 62.300 -0.090 0.000 1.388 209 V CB -1.029 30.719 31.823 -0.124 0.000 1.652 209 V HN 0.666 nan 8.190 nan 0.000 0.461 210 P HA -0.036 nan 4.420 nan 0.000 0.212 210 P C 0.718 178.011 177.300 -0.012 0.000 1.027 210 P CA 1.793 64.886 63.100 -0.012 0.000 0.913 210 P CB 0.119 31.811 31.700 -0.012 0.000 0.573 211 S N -3.161 112.533 115.700 -0.011 0.000 2.536 211 S HA 0.602 5.072 4.470 -0.000 0.000 0.298 211 S C 0.202 174.799 174.600 -0.005 0.000 1.083 211 S CA 0.461 58.657 58.200 -0.007 0.000 0.995 211 S CB 0.838 64.037 63.200 -0.001 0.000 1.058 211 S HN 0.541 nan 8.310 nan 0.000 0.488 212 S N 3.023 118.722 115.700 -0.002 0.000 6.227 212 S HA -0.030 4.440 4.470 -0.000 0.000 0.066 212 S C 0.312 174.920 174.600 0.013 0.000 1.240 212 S CA 0.417 58.621 58.200 0.006 0.000 1.264 212 S CB -0.949 62.255 63.200 0.008 0.000 1.321 212 S HN 0.653 nan 8.310 nan 0.000 0.472 213 Q N 0.512 120.320 119.800 0.013 0.000 1.618 213 Q HA 0.448 4.788 4.340 -0.000 0.000 0.147 213 Q C 0.343 176.354 176.000 0.019 0.000 0.403 213 Q CA 0.669 56.485 55.803 0.022 0.000 0.687 213 Q CB 0.304 29.055 28.738 0.022 0.000 0.812 213 Q HN 0.569 nan 8.270 nan 0.000 0.189 214 V N 2.631 122.555 119.914 0.016 0.000 3.524 214 V HA -0.163 3.957 4.120 -0.000 0.000 0.303 214 V C 1.288 177.391 176.094 0.015 0.000 1.130 214 V CA 1.519 63.830 62.300 0.018 0.000 1.225 214 V CB 0.712 32.544 31.823 0.015 0.000 1.056 214 V HN 0.692 nan 8.190 nan 0.000 0.495 215 D N 1.311 121.721 120.400 0.018 0.000 2.098 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.207 215 D C 1.225 177.531 176.300 0.010 0.000 0.979 215 D CA 2.436 56.445 54.000 0.016 0.000 0.878 215 D CB -0.157 40.655 40.800 0.020 0.000 1.028 215 D HN 0.886 nan 8.370 nan 0.000 0.452 216 G N -1.309 107.500 108.800 0.016 0.000 3.859 216 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.220 216 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.220 216 G C -0.243 174.671 174.900 0.024 0.000 0.892 216 G CA -0.289 44.823 45.100 0.020 0.000 0.858 216 G HN 0.317 nan 8.290 nan 0.000 0.625 217 K N 0.660 121.076 120.400 0.026 0.000 2.203 217 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 217 K C -0.240 176.392 176.600 0.054 0.000 0.944 217 K CA -0.708 55.600 56.287 0.035 0.000 0.829 217 K CB 1.832 34.350 32.500 0.030 0.000 1.125 217 K HN 0.037 nan 8.250 nan 0.000 0.430 218 Q N 1.729 121.569 119.800 0.066 0.000 3.184 218 Q HA 0.053 4.393 4.340 -0.000 0.000 0.288 218 Q C -0.364 175.718 176.000 0.136 0.000 1.412 218 Q CA -0.196 55.661 55.803 0.090 0.000 0.991 218 Q CB 0.322 29.107 28.738 0.078 0.000 1.688 218 Q HN 0.250 nan 8.270 nan 0.000 0.554 219 V N 2.256 122.260 119.914 0.149 0.000 2.421 219 V HA 0.043 4.163 4.120 -0.000 0.000 0.271 219 V C -0.314 176.011 176.094 0.385 0.000 1.031 219 V CA 0.520 62.956 62.300 0.227 0.000 1.032 219 V CB 0.627 32.509 31.823 0.099 0.000 1.009 219 V HN 0.425 nan 8.190 nan 0.000 0.477 220 T N 6.597 121.374 114.554 0.371 0.000 2.770 220 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 220 T C -0.303 174.337 174.700 -0.100 0.000 0.988 220 T CA -0.317 61.894 62.100 0.185 0.000 0.957 220 T CB 0.946 69.927 68.868 0.189 0.000 0.930 220 T HN 0.831 nan 8.240 nan 0.000 0.443 221 c N 4.831 123.186 118.600 -0.408 0.000 2.325 221 c HA 0.490 5.060 4.570 -0.000 0.000 0.347 221 c C 0.511 174.307 174.090 -0.489 0.000 1.263 221 c CA -0.726 55.093 56.329 -0.851 0.000 1.806 221 c CB -0.983 40.611 42.510 -1.526 0.000 2.405 221 c HN 0.926 nan 8.230 nan 0.000 0.537 222 K N 5.862 126.004 120.400 -0.429 0.000 2.300 222 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 222 K C -0.961 175.548 176.600 -0.151 0.000 1.083 222 K CA -0.349 55.807 56.287 -0.219 0.000 0.958 222 K CB 0.626 33.043 32.500 -0.138 0.000 1.318 222 K HN 0.671 nan 8.250 nan 0.000 0.448 223 V N 4.458 124.308 119.914 -0.107 0.000 2.407 223 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 223 V C 0.496 176.660 176.094 0.115 0.000 1.037 223 V CA -0.448 61.833 62.300 -0.030 0.000 0.900 223 V CB 1.271 33.058 31.823 -0.060 0.000 0.983 223 V HN 0.831 nan 8.190 nan 0.000 0.459 224 E N 2.191 122.476 120.200 0.141 0.000 3.700 224 E HA 0.335 4.685 4.350 -0.000 0.000 0.357 224 E C 0.614 177.380 176.600 0.276 0.000 0.577 224 E CA 0.052 56.564 56.400 0.185 0.000 1.888 224 E CB 0.393 30.134 29.700 0.068 0.000 2.230 224 E HN 0.875 nan 8.360 nan 0.000 0.479 225 H N -0.405 118.670 119.070 0.008 0.000 4.189 225 H HA -0.139 4.417 4.556 -0.000 0.000 0.124 225 H C -0.385 174.858 175.328 -0.141 0.000 0.657 225 H CA 1.346 57.380 56.048 -0.024 0.000 1.208 225 H CB -0.888 28.922 29.762 0.079 0.000 0.593 225 H HN 0.520 nan 8.280 nan 0.000 0.639 226 E N -1.135 118.923 120.200 -0.237 0.000 3.801 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.319 226 E C 0.262 176.644 176.600 -0.363 0.000 0.784 226 E CA 1.238 57.464 56.400 -0.291 0.000 1.183 226 E CB -1.526 28.052 29.700 -0.203 0.000 1.601 226 E HN 0.573 nan 8.360 nan 0.000 0.441 227 S N -1.138 114.258 115.700 -0.506 0.000 2.552 227 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 227 S C 0.824 174.901 174.600 -0.872 0.000 1.168 227 S CA -0.430 57.531 58.200 -0.398 0.000 1.026 227 S CB 0.063 63.349 63.200 0.142 0.000 1.120 227 S HN 0.439 nan 8.310 nan 0.000 0.514 228 F N -0.195 119.758 119.950 0.004 0.000 1.398 228 F HA -0.344 4.183 4.527 -0.000 0.000 0.069 228 F C 0.876 176.658 175.800 -0.030 0.000 0.152 228 F CA 1.035 59.004 58.000 -0.052 0.000 0.300 228 F CB -1.510 37.468 39.000 -0.036 0.000 0.715 228 F HN 0.451 nan 8.300 nan 0.000 0.665 229 E N 0.864 121.292 120.200 0.379 0.000 3.349 229 E HA 0.312 4.662 4.350 -0.000 0.000 0.412 229 E C -0.316 176.404 176.600 0.200 0.000 0.363 229 E CA 0.337 56.852 56.400 0.192 0.000 2.411 229 E CB -0.112 29.672 29.700 0.141 0.000 2.217 229 E HN 0.536 nan 8.360 nan 0.000 0.453 230 K N 1.165 121.677 120.400 0.187 0.000 2.270 230 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 230 K C -2.540 174.233 176.600 0.289 0.000 1.023 230 K CA -1.489 54.894 56.287 0.160 0.000 0.955 230 K CB -0.220 32.337 32.500 0.094 0.000 0.975 230 K HN -0.053 nan 8.250 nan 0.000 0.471 231 P HA -0.130 nan 4.420 nan 0.000 0.264 231 P C -0.788 176.637 177.300 0.208 0.000 1.179 231 P CA -0.025 63.284 63.100 0.349 0.000 0.763 231 P CB 0.392 32.189 31.700 0.162 0.000 0.806 232 Q N 2.200 122.086 119.800 0.144 0.000 2.318 232 Q HA 0.037 4.377 4.340 -0.000 0.000 0.270 232 Q C -0.722 175.239 176.000 -0.065 0.000 1.237 232 Q CA 0.218 55.976 55.803 -0.075 0.000 0.937 232 Q CB -0.645 27.983 28.738 -0.183 0.000 1.375 232 Q HN 0.386 nan 8.270 nan 0.000 0.452 233 L N 6.522 127.717 121.223 -0.047 0.000 2.259 233 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 233 L C -0.611 176.223 176.870 -0.059 0.000 1.051 233 L CA -0.502 54.310 54.840 -0.048 0.000 0.824 233 L CB 0.324 42.387 42.059 0.007 0.000 1.206 233 L HN 0.515 nan 8.230 nan 0.000 0.429 234 L N 1.187 122.351 121.223 -0.098 0.000 2.316 234 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 234 L C -0.039 176.824 176.870 -0.012 0.000 1.006 234 L CA -0.398 54.401 54.840 -0.068 0.000 0.836 234 L CB 1.491 43.490 42.059 -0.100 0.000 1.221 234 L HN 0.318 nan 8.230 nan 0.000 0.418 235 T N 3.079 117.657 114.554 0.040 0.000 2.867 235 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 235 T C -0.058 174.703 174.700 0.102 0.000 1.000 235 T CA -0.226 61.932 62.100 0.096 0.000 1.042 235 T CB 1.379 70.298 68.868 0.085 0.000 0.973 235 T HN 0.644 nan 8.240 nan 0.000 0.465 236 V N 1.949 121.946 119.914 0.138 0.000 3.069 236 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 236 V C 0.231 176.373 176.094 0.081 0.000 1.369 236 V CA -0.341 62.025 62.300 0.111 0.000 1.047 236 V CB 1.006 32.918 31.823 0.148 0.000 1.098 236 V HN 1.006 nan 8.190 nan 0.000 0.473 237 S N -0.139 115.595 115.700 0.056 0.000 3.565 237 S HA 0.905 5.375 4.470 -0.000 0.000 0.242 237 S C -0.757 173.849 174.600 0.011 0.000 1.023 237 S CA -0.486 57.732 58.200 0.030 0.000 1.300 237 S CB 1.437 64.649 63.200 0.020 0.000 1.198 237 S HN 1.299 nan 8.310 nan 0.000 0.697 238 L N -0.194 121.027 121.223 -0.004 0.000 2.582 238 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 238 L C -1.599 175.251 176.870 -0.034 0.000 0.974 238 L CA -0.407 54.421 54.840 -0.021 0.000 0.851 238 L CB 2.291 44.337 42.059 -0.021 0.000 1.424 238 L HN 0.798 nan 8.230 nan 0.000 0.412 239 T N 2.603 117.125 114.554 -0.053 0.000 2.747 239 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 239 T C -0.456 174.208 174.700 -0.060 0.000 0.952 239 T CA -0.237 61.808 62.100 -0.092 0.000 0.983 239 T CB 0.513 69.305 68.868 -0.127 0.000 0.930 239 T HN 0.240 nan 8.240 nan 0.000 0.494 240 V N 5.666 125.566 119.914 -0.022 0.000 2.328 240 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 240 V C -0.675 175.581 176.094 0.270 0.000 1.021 240 V CA -0.749 61.596 62.300 0.074 0.000 0.838 240 V CB -0.039 31.831 31.823 0.079 0.000 0.999 240 V HN 0.852 nan 8.190 nan 0.000 0.447 241 Y N 2.191 122.454 120.300 -0.063 0.000 2.581 241 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 241 Y C -0.233 175.539 175.900 -0.212 0.000 1.108 241 Y CA -1.307 56.741 58.100 -0.087 0.000 1.033 241 Y CB 2.236 40.628 38.460 -0.115 0.000 1.318 241 Y HN 0.536 nan 8.280 nan 0.000 0.459 242 Y N 0.000 120.302 120.300 0.003 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 242 Y CA 0.000 57.931 58.100 -0.281 0.000 1.940 242 Y CB 0.000 38.326 38.460 -0.223 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758