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 1gu0_1_K DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.306 30.300 0.011 0.000 0.687 3 S N 1.083 116.788 115.700 0.008 0.000 2.693 3 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 3 S C 0.841 175.447 174.600 0.010 0.000 1.192 3 S CA -0.694 57.513 58.200 0.011 0.000 0.994 3 S CB 0.905 64.111 63.200 0.011 0.000 1.012 3 S HN 0.491 nan 8.310 nan 0.000 0.550 4 L N 1.191 122.424 121.223 0.017 0.000 2.131 4 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 4 L C 2.760 179.641 176.870 0.018 0.000 1.092 4 L CA 2.148 57.002 54.840 0.023 0.000 0.759 4 L CB -1.174 40.908 42.059 0.039 0.000 0.903 4 L HN 0.970 nan 8.230 nan 0.000 0.435 5 A N -1.013 121.817 122.820 0.017 0.000 1.930 5 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 5 A C 2.097 179.680 177.584 -0.002 0.000 1.176 5 A CA 1.743 53.787 52.037 0.011 0.000 0.632 5 A CB -0.632 18.375 19.000 0.012 0.000 0.819 5 A HN 0.562 nan 8.150 nan 0.000 0.445 6 N N -0.756 117.940 118.700 -0.006 0.000 2.250 6 N HA 0.247 4.987 4.740 -0.000 0.000 0.181 6 N C 0.347 175.836 175.510 -0.035 0.000 1.017 6 N CA 0.602 53.643 53.050 -0.016 0.000 0.866 6 N CB 0.030 38.510 38.487 -0.011 0.000 0.985 6 N HN 0.489 nan 8.380 nan 0.000 0.429 7 A N 0.425 123.220 122.820 -0.042 0.000 2.572 7 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 7 A C -2.723 174.809 177.584 -0.086 0.000 1.072 7 A CA -1.333 50.650 52.037 -0.091 0.000 0.691 7 A CB 1.298 20.241 19.000 -0.095 0.000 1.291 7 A HN -0.169 nan 8.150 nan 0.000 0.404 8 P HA 0.373 nan 4.420 nan 0.000 0.272 8 P C -0.597 176.726 177.300 0.038 0.000 1.230 8 P CA -0.012 63.048 63.100 -0.066 0.000 0.788 8 P CB 0.442 32.083 31.700 -0.098 0.000 0.949 9 I N 1.598 122.225 120.570 0.094 0.000 2.371 9 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 9 I C 0.837 177.059 176.117 0.175 0.000 1.028 9 I CA -0.628 60.748 61.300 0.126 0.000 1.345 9 I CB 0.693 38.746 38.000 0.088 0.000 1.407 9 I HN 0.263 nan 8.210 nan 0.000 0.501 10 M N 8.416 128.113 119.600 0.162 0.000 2.146 10 M HA 0.393 4.873 4.480 -0.000 0.000 0.357 10 M C -0.855 175.436 176.300 -0.015 0.000 1.261 10 M CA 0.209 55.529 55.300 0.033 0.000 1.106 10 M CB 0.393 32.882 32.600 -0.186 0.000 1.612 10 M HN 0.292 nan 8.290 nan 0.000 0.470 11 I N 7.734 128.266 120.570 -0.062 0.000 2.390 11 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 11 I C -1.081 174.854 176.117 -0.303 0.000 1.016 11 I CA -0.358 60.866 61.300 -0.127 0.000 1.151 11 I CB 0.326 38.280 38.000 -0.075 0.000 1.293 11 I HN 0.684 nan 8.210 nan 0.000 0.458 12 L N 6.396 127.514 121.223 -0.175 0.000 2.309 12 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 12 L C 0.027 176.837 176.870 -0.100 0.000 1.036 12 L CA -0.452 54.320 54.840 -0.112 0.000 0.806 12 L CB 1.435 43.499 42.059 0.009 0.000 1.220 12 L HN 0.520 nan 8.230 nan 0.000 0.429 13 N N 1.790 120.450 118.700 -0.066 0.000 2.346 13 N HA 0.366 5.106 4.740 -0.000 0.000 0.289 13 N C -0.123 175.409 175.510 0.037 0.000 1.027 13 N CA -0.274 52.763 53.050 -0.020 0.000 0.864 13 N CB 2.672 41.128 38.487 -0.051 0.000 1.370 13 N HN 0.760 nan 8.380 nan 0.000 0.481 14 G N 1.623 110.429 108.800 0.010 0.000 2.494 14 G HA2 0.350 4.309 3.960 -0.000 0.000 0.270 14 G HA3 0.350 4.309 3.960 -0.000 0.000 0.270 14 G C -2.507 172.343 174.900 -0.082 0.000 1.423 14 G CA -0.789 44.302 45.100 -0.016 0.000 1.055 14 G HN 0.265 nan 8.290 nan 0.000 0.536 15 P HA 0.097 nan 4.420 nan 0.000 0.271 15 P C -0.104 177.102 177.300 -0.157 0.000 1.218 15 P CA 0.002 62.956 63.100 -0.242 0.000 0.780 15 P CB 0.786 32.203 31.700 -0.471 0.000 0.901 16 N N -0.239 118.395 118.700 -0.109 0.000 2.972 16 N HA -0.164 4.576 4.740 -0.000 0.000 0.225 16 N C 0.915 176.399 175.510 -0.043 0.000 0.883 16 N CA 0.941 53.945 53.050 -0.076 0.000 1.010 16 N CB -1.654 36.780 38.487 -0.089 0.000 1.052 16 N HN 0.389 nan 8.380 nan 0.000 0.598 17 L N 1.831 123.042 121.223 -0.020 0.000 2.395 17 L HA -0.016 4.324 4.340 -0.000 0.000 0.218 17 L C 2.050 178.938 176.870 0.031 0.000 1.130 17 L CA 0.930 55.780 54.840 0.017 0.000 0.826 17 L CB -0.368 41.723 42.059 0.053 0.000 0.941 17 L HN 0.297 nan 8.230 nan 0.000 0.451 18 N N 1.140 119.857 118.700 0.028 0.000 2.417 18 N HA -0.219 4.521 4.740 -0.000 0.000 0.187 18 N C 1.235 176.753 175.510 0.013 0.000 1.027 18 N CA 1.349 54.420 53.050 0.034 0.000 0.891 18 N CB -0.263 38.244 38.487 0.034 0.000 0.956 18 N HN 0.434 nan 8.380 nan 0.000 0.442 19 L N 0.015 121.234 121.223 -0.007 0.000 2.857 19 L HA 0.315 4.655 4.340 -0.000 0.000 0.249 19 L C 0.206 177.061 176.870 -0.025 0.000 1.172 19 L CA -0.707 54.121 54.840 -0.020 0.000 0.980 19 L CB 0.112 42.148 42.059 -0.038 0.000 1.299 19 L HN 0.011 nan 8.230 nan 0.000 0.535 20 L N 1.424 122.641 121.223 -0.010 0.000 2.559 20 L HA 0.234 4.573 4.340 -0.000 0.000 0.274 20 L C 1.315 178.188 176.870 0.004 0.000 1.205 20 L CA 1.321 56.160 54.840 -0.002 0.000 0.907 20 L CB 0.430 42.502 42.059 0.021 0.000 1.153 20 L HN 0.360 nan 8.230 nan 0.000 0.490 21 G N 3.183 111.993 108.800 0.016 0.000 2.148 21 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 21 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 21 G C 0.612 175.524 174.900 0.020 0.000 0.981 21 G CA 0.682 45.798 45.100 0.028 0.000 0.670 21 G HN 0.684 nan 8.290 nan 0.000 0.528 22 Q N -1.301 118.503 119.800 0.007 0.000 2.159 22 Q HA 0.351 4.691 4.340 -0.000 0.000 0.217 22 Q C 2.043 178.047 176.000 0.006 0.000 0.818 22 Q CA -0.417 55.389 55.803 0.006 0.000 1.008 22 Q CB 0.811 29.548 28.738 -0.003 0.000 1.148 22 Q HN 0.531 nan 8.270 nan 0.000 0.491 23 R N 0.762 121.269 120.500 0.012 0.000 1.799 23 R HA 0.201 4.541 4.340 -0.000 0.000 0.150 23 R C 0.690 177.036 176.300 0.077 0.000 1.953 23 R CA 1.026 57.136 56.100 0.017 0.000 1.598 23 R CB 0.052 30.317 30.300 -0.058 0.000 1.119 23 R HN 0.023 nan 8.270 nan 0.000 0.479 24 Q N 2.061 121.964 119.800 0.171 0.000 2.571 24 Q HA 0.309 4.649 4.340 -0.000 0.000 0.243 24 Q C -2.516 173.571 176.000 0.144 0.000 1.055 24 Q CA -2.089 53.813 55.803 0.165 0.000 0.815 24 Q CB 0.861 29.725 28.738 0.210 0.000 1.151 24 Q HN 0.187 nan 8.270 nan 0.000 0.519 25 P HA 0.360 nan 4.420 nan 0.000 0.258 25 P C 0.529 177.851 177.300 0.037 0.000 1.563 25 P CA 1.607 64.744 63.100 0.062 0.000 1.241 25 P CB 0.293 32.017 31.700 0.041 0.000 1.811 26 E N 0.429 120.643 120.200 0.024 0.000 1.407 26 E HA -0.009 4.341 4.350 -0.000 0.000 0.225 26 E C 1.271 177.835 176.600 -0.061 0.000 1.060 26 E CA 0.515 56.909 56.400 -0.010 0.000 1.268 26 E CB -1.314 28.383 29.700 -0.004 0.000 4.512 26 E HN 0.131 nan 8.360 nan 0.000 0.751 27 I N -0.182 120.320 120.570 -0.112 0.000 2.927 27 I HA 0.657 4.827 4.170 -0.000 0.000 0.268 27 I C 1.372 177.163 176.117 -0.543 0.000 1.153 27 I CA 0.909 62.014 61.300 -0.324 0.000 1.459 27 I CB -0.253 37.505 38.000 -0.403 0.000 1.149 27 I HN 0.413 nan 8.210 nan 0.000 0.443 28 Y N 0.586 120.893 120.300 0.012 0.000 2.534 28 Y HA 0.694 5.244 4.550 -0.000 0.000 0.329 28 Y C 1.275 177.183 175.900 0.012 0.000 1.154 28 Y CA -1.008 57.100 58.100 0.014 0.000 1.192 28 Y CB 0.676 39.146 38.460 0.016 0.000 1.275 28 Y HN 0.273 nan 8.280 nan 0.000 0.491 29 G N -0.211 108.689 108.800 0.166 0.000 2.593 29 G HA2 0.138 4.098 3.960 -0.000 0.000 0.279 29 G HA3 0.138 4.098 3.960 -0.000 0.000 0.279 29 G C 0.764 175.709 174.900 0.076 0.000 1.329 29 G CA 0.309 45.463 45.100 0.091 0.000 1.036 29 G HN 0.594 nan 8.290 nan 0.000 0.555 30 S N -1.432 114.295 115.700 0.044 0.000 2.549 30 S HA 0.131 4.600 4.470 -0.000 0.000 0.225 30 S C 0.420 175.029 174.600 0.014 0.000 1.039 30 S CA -0.170 58.047 58.200 0.028 0.000 0.942 30 S CB -0.127 63.083 63.200 0.017 0.000 0.881 30 S HN 0.536 nan 8.310 nan 0.000 0.503 31 D N 3.137 123.544 120.400 0.012 0.000 2.455 31 D HA 0.171 4.810 4.640 -0.000 0.000 0.241 31 D C 0.530 176.824 176.300 -0.011 0.000 1.138 31 D CA 0.663 54.658 54.000 -0.008 0.000 0.877 31 D CB 1.332 42.124 40.800 -0.013 0.000 1.187 31 D HN 0.482 nan 8.370 nan 0.000 0.451 32 T N -1.176 113.358 114.554 -0.034 0.000 2.949 32 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 32 T C 1.150 175.812 174.700 -0.062 0.000 1.034 32 T CA -0.888 61.191 62.100 -0.034 0.000 1.018 32 T CB 1.201 70.046 68.868 -0.037 0.000 1.135 32 T HN 0.049 nan 8.240 nan 0.000 0.532 33 L N 1.136 122.336 121.223 -0.039 0.000 2.187 33 L HA 0.106 4.445 4.340 -0.000 0.000 0.213 33 L C 2.775 179.533 176.870 -0.186 0.000 1.100 33 L CA 2.116 56.932 54.840 -0.039 0.000 0.765 33 L CB -1.416 40.691 42.059 0.081 0.000 0.904 33 L HN 0.972 nan 8.230 nan 0.000 0.437 34 A N -1.070 121.656 122.820 -0.157 0.000 1.902 34 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 34 A C 2.017 179.453 177.584 -0.247 0.000 1.181 34 A CA 1.796 53.702 52.037 -0.218 0.000 0.623 34 A CB -0.588 18.331 19.000 -0.134 0.000 0.818 34 A HN 0.462 nan 8.150 nan 0.000 0.443 35 D N -0.151 120.144 120.400 -0.176 0.000 2.144 35 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 35 D C 2.094 178.271 176.300 -0.204 0.000 0.984 35 D CA 1.500 55.406 54.000 -0.156 0.000 0.834 35 D CB -0.295 40.444 40.800 -0.101 0.000 0.955 35 D HN 0.249 nan 8.370 nan 0.000 0.465 36 V N 1.294 121.054 119.914 -0.257 0.000 2.295 36 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 36 V C 2.530 178.386 176.094 -0.397 0.000 1.049 36 V CA 1.810 63.913 62.300 -0.328 0.000 1.024 36 V CB -0.530 31.022 31.823 -0.452 0.000 0.648 36 V HN 0.206 nan 8.190 nan 0.000 0.447 37 E N 0.417 120.188 120.200 -0.715 0.000 2.130 37 E HA -0.277 4.072 4.350 -0.000 0.000 0.196 37 E C 2.161 178.511 176.600 -0.417 0.000 0.998 37 E CA 1.628 57.427 56.400 -1.001 0.000 0.806 37 E CB -0.251 28.635 29.700 -1.357 0.000 0.738 37 E HN 0.575 nan 8.360 nan 0.000 0.459 38 A N 0.966 123.606 122.820 -0.300 0.000 1.873 38 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 38 A C 2.230 179.748 177.584 -0.111 0.000 1.186 38 A CA 1.279 53.213 52.037 -0.171 0.000 0.616 38 A CB -0.748 18.170 19.000 -0.137 0.000 0.823 38 A HN 0.336 nan 8.150 nan 0.000 0.442 39 L N -0.606 120.551 121.223 -0.110 0.000 2.129 39 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 39 L C 2.684 179.546 176.870 -0.014 0.000 1.087 39 L CA 1.310 56.116 54.840 -0.057 0.000 0.757 39 L CB -0.696 41.325 42.059 -0.062 0.000 0.896 39 L HN 0.521 nan 8.230 nan 0.000 0.434 40 C N -1.455 117.836 119.300 -0.016 0.000 2.446 40 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 40 C C 2.795 177.817 174.990 0.052 0.000 1.275 40 C CA 0.246 59.302 59.018 0.064 0.000 1.727 40 C CB -0.446 27.386 27.740 0.154 0.000 2.010 40 C HN 0.333 nan 8.230 nan 0.000 0.486 41 V N 1.234 121.151 119.914 0.005 0.000 2.343 41 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 41 V C 2.560 178.664 176.094 0.016 0.000 1.051 41 V CA 2.116 64.420 62.300 0.006 0.000 1.036 41 V CB -0.669 31.134 31.823 -0.032 0.000 0.654 41 V HN 0.569 nan 8.190 nan 0.000 0.451 42 K N 0.064 120.467 120.400 0.004 0.000 2.032 42 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 42 K C 2.174 178.800 176.600 0.043 0.000 1.048 42 K CA 1.710 58.004 56.287 0.012 0.000 0.927 42 K CB -0.316 32.182 32.500 -0.003 0.000 0.712 42 K HN 0.435 nan 8.250 nan 0.000 0.441 43 A N 0.886 123.747 122.820 0.069 0.000 1.873 43 A HA -0.034 4.285 4.320 -0.000 0.000 0.215 43 A C 2.319 180.017 177.584 0.190 0.000 1.186 43 A CA 1.672 53.786 52.037 0.128 0.000 0.616 43 A CB -0.792 18.287 19.000 0.131 0.000 0.823 43 A HN 0.468 nan 8.150 nan 0.000 0.442 44 A N 0.031 122.935 122.820 0.139 0.000 1.908 44 A HA 0.106 4.425 4.320 -0.000 0.000 0.218 44 A C 2.484 180.144 177.584 0.127 0.000 1.181 44 A CA 2.194 54.316 52.037 0.142 0.000 0.627 44 A CB -1.029 18.028 19.000 0.096 0.000 0.818 44 A HN 1.103 nan 8.150 nan 0.000 0.445 45 A N -0.253 122.611 122.820 0.073 0.000 1.972 45 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 45 A C 2.413 180.003 177.584 0.010 0.000 1.169 45 A CA 1.946 54.004 52.037 0.035 0.000 0.635 45 A CB -0.869 18.140 19.000 0.014 0.000 0.810 45 A HN 1.113 nan 8.150 nan 0.000 0.446 46 A N -1.675 121.141 122.820 -0.007 0.000 2.067 46 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 46 A C 1.705 179.121 177.584 -0.281 0.000 1.158 46 A CA 1.252 53.211 52.037 -0.130 0.000 0.661 46 A CB -0.622 18.283 19.000 -0.159 0.000 0.801 46 A HN 0.672 nan 8.150 nan 0.000 0.452 47 H N -1.563 117.520 119.070 0.022 0.000 2.542 47 H HA 0.277 4.832 4.556 -0.001 0.000 0.283 47 H C 1.477 176.815 175.328 0.016 0.000 1.059 47 H CA 0.466 56.527 56.048 0.021 0.000 1.162 47 H CB 0.199 29.978 29.762 0.027 0.000 1.539 47 H HN 0.597 nan 8.280 nan 0.000 0.543 48 G N 0.949 109.787 108.800 0.064 0.000 2.143 48 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.248 48 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.248 48 G C 0.637 175.569 174.900 0.053 0.000 0.991 48 G CA 0.293 45.420 45.100 0.045 0.000 0.689 48 G HN 0.708 nan 8.290 nan 0.000 0.522 49 G N -1.375 107.469 108.800 0.074 0.000 2.932 49 G HA2 0.952 4.911 3.960 -0.000 0.000 0.283 49 G HA3 0.952 4.911 3.960 -0.000 0.000 0.283 49 G C -0.024 174.903 174.900 0.044 0.000 1.336 49 G CA 0.573 45.707 45.100 0.056 0.000 1.056 49 G HN 1.265 nan 8.290 nan 0.000 0.522 50 T N -2.997 111.576 114.554 0.033 0.000 2.907 50 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 50 T C -0.250 174.477 174.700 0.045 0.000 1.066 50 T CA -0.340 61.778 62.100 0.029 0.000 1.012 50 T CB 1.396 70.267 68.868 0.006 0.000 1.184 50 T HN 1.482 nan 8.240 nan 0.000 0.522 51 V N -1.956 117.991 119.914 0.055 0.000 3.102 51 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 51 V C -1.674 174.476 176.094 0.093 0.000 1.135 51 V CA -0.919 61.436 62.300 0.092 0.000 1.022 51 V CB 2.063 33.964 31.823 0.130 0.000 1.056 51 V HN 1.010 nan 8.190 nan 0.000 0.436 52 D N 1.340 121.815 120.400 0.126 0.000 2.402 52 D HA 0.375 5.015 4.640 -0.000 0.000 0.252 52 D C -1.766 174.580 176.300 0.077 0.000 1.294 52 D CA -0.159 53.902 54.000 0.102 0.000 0.948 52 D CB 1.295 42.203 40.800 0.180 0.000 1.202 52 D HN 0.563 nan 8.370 nan 0.000 0.561 53 F N 4.207 124.119 119.950 -0.064 0.000 2.388 53 F HA 0.522 5.049 4.527 -0.001 0.000 0.358 53 F C -0.211 175.523 175.800 -0.110 0.000 1.122 53 F CA -0.361 57.600 58.000 -0.065 0.000 1.056 53 F CB 0.584 39.554 39.000 -0.049 0.000 1.155 53 F HN 0.154 nan 8.300 nan 0.000 0.461 54 R N 4.250 124.566 120.500 -0.307 0.000 2.771 54 R HA 0.471 4.811 4.340 -0.000 0.000 0.274 54 R C -1.546 174.716 176.300 -0.064 0.000 0.987 54 R CA -1.214 54.752 56.100 -0.223 0.000 0.908 54 R CB 2.442 32.327 30.300 -0.692 0.000 1.213 54 R HN 0.491 nan 8.270 nan 0.000 0.468 55 Q N 1.499 121.413 119.800 0.191 0.000 2.315 55 Q HA 0.483 4.822 4.340 -0.000 0.000 0.273 55 Q C -1.777 174.426 176.000 0.338 0.000 1.053 55 Q CA -0.273 55.663 55.803 0.220 0.000 0.817 55 Q CB 2.726 31.557 28.738 0.154 0.000 1.326 55 Q HN 0.662 nan 8.270 nan 0.000 0.423 56 S N 2.695 118.528 115.700 0.221 0.000 2.537 56 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 56 S C -0.479 174.140 174.600 0.031 0.000 1.142 56 S CA -0.485 57.788 58.200 0.121 0.000 0.870 56 S CB 0.959 64.114 63.200 -0.076 0.000 1.112 56 S HN 0.664 nan 8.310 nan 0.000 0.466 57 N N 1.738 120.412 118.700 -0.043 0.000 2.412 57 N HA 0.098 4.837 4.740 -0.000 0.000 0.184 57 N C -0.498 174.890 175.510 -0.204 0.000 1.101 57 N CA 0.490 53.423 53.050 -0.195 0.000 0.881 57 N CB -0.059 38.246 38.487 -0.303 0.000 0.969 57 N HN 0.600 nan 8.380 nan 0.000 0.459 58 H N 0.362 119.469 119.070 0.062 0.000 2.595 58 H HA 0.109 4.664 4.556 -0.000 0.000 0.313 58 H C 0.806 176.089 175.328 -0.075 0.000 1.023 58 H CA -0.263 55.793 56.048 0.012 0.000 1.218 58 H CB 1.999 31.696 29.762 -0.108 0.000 1.403 58 H HN 0.192 nan 8.280 nan 0.000 0.477 59 E N 3.445 123.587 120.200 -0.097 0.000 2.065 59 E HA -0.189 4.161 4.350 -0.000 0.000 0.201 59 E C 1.986 178.422 176.600 -0.273 0.000 1.016 59 E CA 1.709 57.846 56.400 -0.439 0.000 0.818 59 E CB -0.133 29.130 29.700 -0.727 0.000 0.749 59 E HN 0.881 nan 8.360 nan 0.000 0.453 60 G N 0.146 108.821 108.800 -0.209 0.000 2.448 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 60 G C 1.382 176.113 174.900 -0.281 0.000 1.135 60 G CA 0.693 45.666 45.100 -0.211 0.000 0.784 60 G HN 0.403 nan 8.290 nan 0.000 0.543 61 E N -0.023 119.980 120.200 -0.329 0.000 2.107 61 E HA -0.016 4.333 4.350 -0.000 0.000 0.191 61 E C 2.415 178.521 176.600 -0.825 0.000 0.982 61 E CA 0.291 56.323 56.400 -0.614 0.000 0.809 61 E CB -0.149 29.145 29.700 -0.676 0.000 0.756 61 E HN 0.439 nan 8.360 nan 0.000 0.459 62 L N 0.255 121.177 121.223 -0.502 0.000 2.046 62 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 62 L C 2.512 179.252 176.870 -0.217 0.000 1.077 62 L CA 0.760 55.436 54.840 -0.274 0.000 0.747 62 L CB -0.404 41.601 42.059 -0.090 0.000 0.896 62 L HN 0.093 nan 8.230 nan 0.000 0.432 63 V N -0.234 119.513 119.914 -0.279 0.000 2.332 63 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 63 V C 2.156 177.937 176.094 -0.522 0.000 1.055 63 V CA 1.962 64.048 62.300 -0.357 0.000 1.038 63 V CB -0.545 31.079 31.823 -0.331 0.000 0.651 63 V HN 0.438 nan 8.190 nan 0.000 0.450 64 D N -1.044 119.119 120.400 -0.394 0.000 2.117 64 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 64 D C 1.924 178.227 176.300 0.005 0.000 0.987 64 D CA 1.195 55.055 54.000 -0.233 0.000 0.829 64 D CB -0.264 40.431 40.800 -0.175 0.000 0.961 64 D HN 0.528 nan 8.370 nan 0.000 0.460 65 W N 0.967 122.180 121.300 -0.146 0.000 2.374 65 W HA 0.049 4.709 4.660 -0.001 0.000 0.288 65 W C 2.312 178.744 176.519 -0.145 0.000 1.218 65 W CA -0.104 57.166 57.345 -0.125 0.000 1.245 65 W CB -1.025 28.368 29.460 -0.111 0.000 1.126 65 W HN 0.036 nan 8.180 nan 0.000 0.545 66 I N -1.083 119.511 120.570 0.041 0.000 2.252 66 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 66 I C 2.339 178.506 176.117 0.083 0.000 1.102 66 I CA 1.435 62.738 61.300 0.004 0.000 1.385 66 I CB -0.562 37.411 38.000 -0.046 0.000 1.064 66 I HN 0.007 nan 8.210 nan 0.000 0.414 67 H N -0.192 118.900 119.070 0.037 0.000 2.319 67 H HA -0.226 4.330 4.556 -0.001 0.000 0.299 67 H C 2.191 177.542 175.328 0.039 0.000 1.092 67 H CA 1.377 57.444 56.048 0.031 0.000 1.302 67 H CB 0.010 29.789 29.762 0.028 0.000 1.373 67 H HN 0.350 nan 8.280 nan 0.000 0.497 68 E N 0.888 121.189 120.200 0.168 0.000 2.070 68 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 68 E C 2.419 179.054 176.600 0.058 0.000 1.004 68 E CA 0.919 57.383 56.400 0.107 0.000 0.805 68 E CB -0.088 29.664 29.700 0.087 0.000 0.744 68 E HN 0.481 nan 8.360 nan 0.000 0.451 69 A N 1.317 124.100 122.820 -0.061 0.000 2.019 69 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 69 A C 2.132 179.767 177.584 0.084 0.000 1.164 69 A CA 1.396 53.364 52.037 -0.115 0.000 0.644 69 A CB -0.540 18.346 19.000 -0.190 0.000 0.805 69 A HN 0.220 nan 8.150 nan 0.000 0.449 70 R N -0.338 120.211 120.500 0.083 0.000 2.096 70 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 70 R C 1.410 177.761 176.300 0.084 0.000 1.127 70 R CA 1.562 57.712 56.100 0.083 0.000 0.968 70 R CB -0.243 30.110 30.300 0.088 0.000 0.861 70 R HN 0.536 nan 8.270 nan 0.000 0.440 71 L N -0.294 120.988 121.223 0.099 0.000 2.513 71 L HA 0.131 4.470 4.340 -0.000 0.000 0.222 71 L C 0.979 177.908 176.870 0.099 0.000 1.096 71 L CA 0.223 55.114 54.840 0.085 0.000 0.857 71 L CB 0.144 42.246 42.059 0.071 0.000 1.026 71 L HN 0.161 nan 8.230 nan 0.000 0.469 72 N N -2.114 116.692 118.700 0.176 0.000 2.145 72 N HA 0.119 4.859 4.740 -0.000 0.000 0.219 72 N C -0.203 175.326 175.510 0.032 0.000 1.266 72 N CA 0.054 53.186 53.050 0.136 0.000 0.902 72 N CB 0.989 39.592 38.487 0.193 0.000 1.078 72 N HN 0.262 nan 8.380 nan 0.000 0.513 73 H N -0.790 118.288 119.070 0.013 0.000 2.797 73 H HA 0.288 4.843 4.556 -0.000 0.000 0.362 73 H C 1.016 176.351 175.328 0.012 0.000 1.183 73 H CA -0.928 55.125 56.048 0.009 0.000 1.197 73 H CB 1.388 31.154 29.762 0.006 0.000 1.835 73 H HN 0.065 nan 8.280 nan 0.000 0.567 74 C N -1.008 118.357 119.300 0.108 0.000 2.926 74 C HA 0.762 5.221 4.460 -0.000 0.000 0.272 74 C C 0.916 175.944 174.990 0.064 0.000 1.249 74 C CA 0.445 59.502 59.018 0.064 0.000 1.691 74 C CB -0.985 26.775 27.740 0.033 0.000 1.983 74 C HN 0.882 nan 8.230 nan 0.000 0.615 75 G N -0.066 108.785 108.800 0.085 0.000 2.451 75 G HA2 0.565 4.524 3.960 -0.000 0.000 0.292 75 G HA3 0.565 4.524 3.960 -0.000 0.000 0.292 75 G C -2.013 172.920 174.900 0.056 0.000 1.427 75 G CA -0.627 44.508 45.100 0.057 0.000 0.792 75 G HN 0.234 nan 8.290 nan 0.000 0.498 76 I N 0.268 120.854 120.570 0.028 0.000 2.498 76 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 76 I C -0.476 175.641 176.117 0.001 0.000 1.032 76 I CA -1.080 60.225 61.300 0.007 0.000 1.073 76 I CB 2.357 40.354 38.000 -0.005 0.000 1.251 76 I HN 0.235 nan 8.210 nan 0.000 0.426 77 V N 7.157 127.070 119.914 -0.002 0.000 2.435 77 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 77 V C -0.332 175.729 176.094 -0.054 0.000 1.030 77 V CA -0.602 61.687 62.300 -0.019 0.000 0.881 77 V CB 2.065 33.901 31.823 0.022 0.000 0.983 77 V HN 0.536 nan 8.190 nan 0.000 0.445 78 I N 4.161 124.672 120.570 -0.099 0.000 2.607 78 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 78 I C -1.099 174.893 176.117 -0.208 0.000 1.129 78 I CA -0.476 60.756 61.300 -0.114 0.000 1.042 78 I CB 2.054 40.012 38.000 -0.070 0.000 1.242 78 I HN 0.624 nan 8.210 nan 0.000 0.421 79 N N 8.836 127.416 118.700 -0.201 0.000 2.621 79 N HA 0.456 5.196 4.740 -0.000 0.000 0.237 79 N C -2.353 173.060 175.510 -0.162 0.000 0.997 79 N CA -2.391 50.489 53.050 -0.282 0.000 0.918 79 N CB 1.634 40.003 38.487 -0.197 0.000 1.122 79 N HN 0.328 nan 8.380 nan 0.000 0.510 80 P HA 0.135 nan 4.420 nan 0.000 0.236 80 P C 0.460 177.734 177.300 -0.043 0.000 1.177 80 P CA 0.606 63.678 63.100 -0.045 0.000 0.773 80 P CB 0.262 31.952 31.700 -0.018 0.000 0.878 81 A N 0.500 123.284 122.820 -0.060 0.000 5.479 81 A HA -0.292 4.028 4.320 -0.000 0.000 0.301 81 A C 1.983 179.544 177.584 -0.038 0.000 1.961 81 A CA 1.611 53.633 52.037 -0.025 0.000 0.716 81 A CB -2.139 16.816 19.000 -0.075 0.000 1.266 81 A HN 0.264 nan 8.150 nan 0.000 0.372 82 A N -3.066 119.704 122.820 -0.082 0.000 2.015 82 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 82 A C 1.732 179.356 177.584 0.067 0.000 1.163 82 A CA 2.412 54.468 52.037 0.032 0.000 0.646 82 A CB -0.641 18.332 19.000 -0.044 0.000 0.806 82 A HN 1.161 nan 8.150 nan 0.000 0.448 83 Y N 0.953 121.257 120.300 0.007 0.000 2.574 83 Y HA -0.068 4.482 4.550 -0.001 0.000 0.294 83 Y C 2.693 178.576 175.900 -0.030 0.000 1.142 83 Y CA 0.274 58.377 58.100 0.006 0.000 1.314 83 Y CB -0.971 37.481 38.460 -0.014 0.000 0.991 83 Y HN 0.288 nan 8.280 nan 0.000 0.555 84 S N -0.743 114.934 115.700 -0.038 0.000 2.387 84 S HA -0.209 4.260 4.470 -0.000 0.000 0.230 84 S C 1.460 175.961 174.600 -0.165 0.000 1.035 84 S CA 1.657 59.755 58.200 -0.170 0.000 1.014 84 S CB -0.347 62.648 63.200 -0.341 0.000 0.836 84 S HN 0.598 nan 8.310 nan 0.000 0.466 85 H N 0.404 119.596 119.070 0.203 0.000 2.551 85 H HA 0.158 4.714 4.556 -0.001 0.000 0.266 85 H C 2.153 177.683 175.328 0.337 0.000 0.964 85 H CA 1.556 57.722 56.048 0.197 0.000 1.180 85 H CB -0.202 29.695 29.762 0.225 0.000 1.408 85 H HN 0.631 nan 8.280 nan 0.000 0.563 86 T N -3.809 111.012 114.554 0.445 0.000 2.958 86 T HA 0.128 4.477 4.350 -0.000 0.000 0.256 86 T C 0.917 175.784 174.700 0.279 0.000 0.983 86 T CA -0.225 62.124 62.100 0.415 0.000 0.924 86 T CB 0.111 69.156 68.868 0.294 0.000 1.136 86 T HN 0.018 nan 8.240 nan 0.000 0.506 87 S N 1.388 117.221 115.700 0.222 0.000 2.434 87 S HA 0.461 4.931 4.470 -0.000 0.000 0.318 87 S C 1.083 175.569 174.600 -0.190 0.000 1.062 87 S CA -0.607 57.571 58.200 -0.037 0.000 1.116 87 S CB 0.531 63.688 63.200 -0.071 0.000 0.977 87 S HN 0.239 nan 8.310 nan 0.000 0.480 88 V N 5.237 124.914 119.914 -0.396 0.000 2.667 88 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 88 V C 2.540 178.504 176.094 -0.216 0.000 1.065 88 V CA 1.939 63.964 62.300 -0.459 0.000 1.083 88 V CB -0.915 30.612 31.823 -0.493 0.000 0.692 88 V HN 0.888 nan 8.190 nan 0.000 0.468 89 A N 0.016 122.729 122.820 -0.178 0.000 1.969 89 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 89 A C 2.140 179.657 177.584 -0.110 0.000 1.169 89 A CA 1.463 53.421 52.037 -0.132 0.000 0.635 89 A CB -0.421 18.493 19.000 -0.144 0.000 0.810 89 A HN 0.500 nan 8.150 nan 0.000 0.445 90 I N -0.721 119.780 120.570 -0.115 0.000 2.315 90 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 90 I C 2.362 178.459 176.117 -0.032 0.000 1.117 90 I CA 0.828 62.083 61.300 -0.075 0.000 1.404 90 I CB -0.183 37.783 38.000 -0.056 0.000 1.071 90 I HN 0.400 nan 8.210 nan 0.000 0.419 91 L N 0.843 122.049 121.223 -0.027 0.000 2.017 91 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 91 L C 1.870 178.741 176.870 0.002 0.000 1.073 91 L CA 2.087 56.929 54.840 0.004 0.000 0.745 91 L CB -0.779 41.288 42.059 0.013 0.000 0.894 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 D N -0.259 120.130 120.400 -0.018 0.000 2.144 92 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 92 D C 2.214 178.535 176.300 0.035 0.000 0.978 92 D CA 1.380 55.380 54.000 0.001 0.000 0.833 92 D CB -0.169 40.622 40.800 -0.015 0.000 0.961 92 D HN 0.503 nan 8.370 nan 0.000 0.470 93 A N 0.659 123.503 122.820 0.040 0.000 1.865 93 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 93 A C 2.353 179.986 177.584 0.082 0.000 1.191 93 A CA 1.076 53.172 52.037 0.098 0.000 0.623 93 A CB -0.897 18.101 19.000 -0.004 0.000 0.826 93 A HN 0.235 nan 8.150 nan 0.000 0.444 94 L N -0.415 120.832 121.223 0.041 0.000 2.079 94 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 94 L C 2.199 179.093 176.870 0.040 0.000 1.081 94 L CA 1.754 56.617 54.840 0.038 0.000 0.752 94 L CB -0.760 41.314 42.059 0.025 0.000 0.896 94 L HN 0.501 nan 8.230 nan 0.000 0.433 95 N N -0.824 117.897 118.700 0.036 0.000 2.364 95 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 95 N C 1.641 177.168 175.510 0.029 0.000 1.022 95 N CA 1.412 54.480 53.050 0.030 0.000 0.883 95 N CB -0.040 38.463 38.487 0.025 0.000 0.965 95 N HN 0.475 nan 8.380 nan 0.000 0.438 96 T N -2.376 112.201 114.554 0.038 0.000 3.085 96 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 96 T C 1.008 175.724 174.700 0.027 0.000 1.127 96 T CA 0.239 62.353 62.100 0.024 0.000 1.103 96 T CB -0.477 68.397 68.868 0.011 0.000 0.921 96 T HN 0.118 nan 8.240 nan 0.000 0.510 97 C N 3.725 123.049 119.300 0.040 0.000 2.861 97 C HA 0.269 4.729 4.460 -0.000 0.000 0.542 97 C C 0.362 175.369 174.990 0.029 0.000 1.074 97 C CA -1.654 57.388 59.018 0.039 0.000 1.232 97 C CB -2.113 25.655 27.740 0.046 0.000 1.433 97 C HN 0.483 nan 8.230 nan 0.000 0.606 98 D N 1.468 121.881 120.400 0.022 0.000 2.502 98 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 98 D C 1.310 177.621 176.300 0.019 0.000 1.188 98 D CA 1.801 55.812 54.000 0.018 0.000 0.890 98 D CB 0.566 41.374 40.800 0.013 0.000 1.140 98 D HN 0.840 nan 8.370 nan 0.000 0.505 99 G N 2.212 111.023 108.800 0.018 0.000 2.225 99 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 99 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 99 G C 0.307 175.219 174.900 0.020 0.000 0.988 99 G CA -0.095 45.015 45.100 0.018 0.000 0.625 99 G HN 0.488 nan 8.290 nan 0.000 0.527 100 L N 2.993 124.230 121.223 0.024 0.000 2.319 100 L HA 0.590 4.929 4.340 -0.000 0.000 0.280 100 L C -1.731 175.153 176.870 0.024 0.000 1.099 100 L CA -1.855 53.001 54.840 0.028 0.000 0.828 100 L CB 0.529 42.608 42.059 0.035 0.000 1.150 100 L HN -0.054 nan 8.230 nan 0.000 0.442 101 P HA 0.144 nan 4.420 nan 0.000 0.271 101 P C -1.267 176.043 177.300 0.017 0.000 1.226 101 P CA -0.008 63.102 63.100 0.017 0.000 0.765 101 P CB 0.829 32.537 31.700 0.013 0.000 0.835 102 V N 4.636 124.558 119.914 0.013 0.000 2.588 102 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 102 V C -0.157 175.938 176.094 0.002 0.000 1.042 102 V CA -0.667 61.637 62.300 0.007 0.000 0.877 102 V CB 2.543 34.371 31.823 0.009 0.000 0.996 102 V HN 0.209 nan 8.190 nan 0.000 0.425 103 V N 3.336 123.245 119.914 -0.009 0.000 2.577 103 V HA 0.444 4.563 4.120 -0.000 0.000 0.303 103 V C -0.189 175.874 176.094 -0.052 0.000 1.042 103 V CA -0.703 61.588 62.300 -0.016 0.000 0.872 103 V CB 1.856 33.675 31.823 -0.006 0.000 0.998 103 V HN 0.964 nan 8.190 nan 0.000 0.423 104 E N 3.233 123.401 120.200 -0.053 0.000 2.283 104 E HA 0.601 4.951 4.350 -0.000 0.000 0.278 104 E C -1.404 175.092 176.600 -0.174 0.000 1.027 104 E CA -0.334 55.996 56.400 -0.117 0.000 0.843 104 E CB 1.617 31.288 29.700 -0.048 0.000 1.062 104 E HN 0.510 nan 8.360 nan 0.000 0.401 105 V N 4.974 124.673 119.914 -0.360 0.000 2.656 105 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 105 V C -0.757 174.987 176.094 -0.584 0.000 1.051 105 V CA -0.846 61.210 62.300 -0.406 0.000 0.893 105 V CB 1.832 33.297 31.823 -0.597 0.000 0.999 105 V HN 0.707 nan 8.190 nan 0.000 0.426 106 H N 4.143 123.131 119.070 -0.137 0.000 2.589 106 H HA 0.497 5.053 4.556 -0.000 0.000 0.351 106 H C 0.589 175.893 175.328 -0.040 0.000 1.074 106 H CA -0.488 55.513 56.048 -0.079 0.000 1.203 106 H CB 2.764 32.494 29.762 -0.053 0.000 1.558 106 H HN 0.508 nan 8.280 nan 0.000 0.522 107 I N 1.299 121.932 120.570 0.104 0.000 2.286 107 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 107 I C 1.255 177.437 176.117 0.108 0.000 1.104 107 I CA 0.893 62.260 61.300 0.111 0.000 1.397 107 I CB 0.190 38.279 38.000 0.149 0.000 1.072 107 I HN 0.409 nan 8.210 nan 0.000 0.417 108 S N 0.636 116.404 115.700 0.113 0.000 2.646 108 S HA 0.189 4.659 4.470 -0.000 0.000 0.276 108 S C 0.100 174.726 174.600 0.044 0.000 1.222 108 S CA -0.760 57.489 58.200 0.082 0.000 1.014 108 S CB 1.209 64.461 63.200 0.086 0.000 0.991 108 S HN 0.173 nan 8.310 nan 0.000 0.533 109 N N 1.800 120.514 118.700 0.022 0.000 2.421 109 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 109 N C 1.249 176.693 175.510 -0.109 0.000 1.173 109 N CA -0.609 52.434 53.050 -0.012 0.000 0.960 109 N CB -0.311 38.194 38.487 0.030 0.000 1.273 109 N HN 0.785 nan 8.380 nan 0.000 0.497 110 I N 0.599 121.008 120.570 -0.269 0.000 2.423 110 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 110 I C 0.993 176.876 176.117 -0.391 0.000 1.151 110 I CA 1.098 62.186 61.300 -0.354 0.000 1.421 110 I CB -0.376 37.331 38.000 -0.489 0.000 1.079 110 I HN 0.366 nan 8.210 nan 0.000 0.431 111 H N 1.539 120.500 119.070 -0.183 0.000 2.545 111 H HA 0.016 4.571 4.556 -0.000 0.000 0.282 111 H C 1.394 176.544 175.328 -0.297 0.000 1.020 111 H CA 0.923 56.726 56.048 -0.408 0.000 1.243 111 H CB -0.154 29.417 29.762 -0.317 0.000 1.377 111 H HN 0.665 nan 8.280 nan 0.000 0.581 112 Q N 0.364 120.133 119.800 -0.052 0.000 2.319 112 Q HA 0.128 4.467 4.340 -0.000 0.000 0.202 112 Q C 0.739 176.761 176.000 0.037 0.000 0.896 112 Q CA -0.033 55.770 55.803 0.001 0.000 0.942 112 Q CB 0.912 29.651 28.738 0.001 0.000 1.083 112 Q HN 0.385 nan 8.270 nan 0.000 0.510 113 R N 0.510 121.039 120.500 0.049 0.000 2.751 113 R HA 0.269 4.609 4.340 -0.000 0.000 0.217 113 R C -0.264 176.003 176.300 -0.054 0.000 1.436 113 R CA -0.832 55.257 56.100 -0.019 0.000 1.006 113 R CB 0.304 30.543 30.300 -0.101 0.000 2.065 113 R HN -0.030 nan 8.270 nan 0.000 0.525 114 E N 1.663 121.694 120.200 -0.282 0.000 2.437 114 E HA -0.029 4.320 4.350 -0.000 0.000 0.263 114 E C -1.901 174.221 176.600 -0.796 0.000 1.030 114 E CA -0.789 55.336 56.400 -0.458 0.000 0.934 114 E CB 0.110 29.433 29.700 -0.629 0.000 0.943 114 E HN 0.255 nan 8.360 nan 0.000 0.444 115 P HA -0.207 nan 4.420 nan 0.000 0.216 115 P C 0.837 177.758 177.300 -0.631 0.000 1.150 115 P CA 1.162 63.692 63.100 -0.949 0.000 0.843 115 P CB -0.057 31.419 31.700 -0.372 0.000 0.787 116 F N -0.929 118.817 119.950 -0.341 0.000 2.546 116 F HA 0.016 4.542 4.527 -0.000 0.000 0.298 116 F C 1.677 177.254 175.800 -0.371 0.000 1.120 116 F CA 0.704 58.556 58.000 -0.246 0.000 1.456 116 F CB -1.073 37.829 39.000 -0.162 0.000 1.088 116 F HN -0.228 nan 8.300 nan 0.000 0.572 117 R N -0.323 119.639 120.500 -0.898 0.000 2.297 117 R HA 0.070 4.409 4.340 -0.000 0.000 0.197 117 R C 1.521 177.627 176.300 -0.323 0.000 0.943 117 R CA 0.549 56.094 56.100 -0.925 0.000 1.038 117 R CB -0.575 29.270 30.300 -0.758 0.000 0.957 117 R HN 0.556 nan 8.270 nan 0.000 0.484 118 H N -1.199 117.713 119.070 -0.263 0.000 2.491 118 H HA -0.047 4.508 4.556 -0.000 0.000 0.290 118 H C 0.616 175.965 175.328 0.035 0.000 1.050 118 H CA 0.419 56.419 56.048 -0.081 0.000 1.309 118 H CB 0.198 29.958 29.762 -0.003 0.000 1.392 118 H HN 0.126 nan 8.280 nan 0.000 0.554 119 H N 0.431 119.546 119.070 0.075 0.000 2.489 119 H HA 0.328 4.884 4.556 -0.001 0.000 0.343 119 H C -1.181 174.203 175.328 0.093 0.000 1.086 119 H CA -0.408 55.666 56.048 0.044 0.000 1.198 119 H CB 2.060 31.794 29.762 -0.046 0.000 1.490 119 H HN 0.014 nan 8.280 nan 0.000 0.504 120 S N 4.320 119.626 115.700 -0.658 0.000 2.502 120 S HA 0.222 4.692 4.470 -0.000 0.000 0.304 120 S C 0.005 174.212 174.600 -0.655 0.000 1.097 120 S CA -0.605 57.300 58.200 -0.493 0.000 1.045 120 S CB 0.627 63.732 63.200 -0.158 0.000 1.019 120 S HN 0.577 nan 8.310 nan 0.000 0.481 121 Y N 3.299 123.403 120.300 -0.327 0.000 2.242 121 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 121 Y C 2.372 178.241 175.900 -0.052 0.000 1.137 121 Y CA 1.073 59.112 58.100 -0.101 0.000 1.181 121 Y CB -0.417 38.067 38.460 0.041 0.000 0.989 121 Y HN 0.580 nan 8.280 nan 0.000 0.527 122 V N -1.226 118.749 119.914 0.100 0.000 2.515 122 V HA -0.250 3.869 4.120 -0.000 0.000 0.250 122 V C 2.144 178.264 176.094 0.043 0.000 1.058 122 V CA 1.941 64.279 62.300 0.064 0.000 1.064 122 V CB -0.757 31.089 31.823 0.038 0.000 0.675 122 V HN 0.330 nan 8.190 nan 0.000 0.461 123 S N 0.469 116.182 115.700 0.022 0.000 2.440 123 S HA -0.254 4.216 4.470 -0.000 0.000 0.238 123 S C 1.908 176.531 174.600 0.038 0.000 1.010 123 S CA 1.624 59.841 58.200 0.029 0.000 0.972 123 S CB -0.313 62.895 63.200 0.015 0.000 0.774 123 S HN 0.889 nan 8.310 nan 0.000 0.501 124 Q N 0.493 120.325 119.800 0.053 0.000 2.389 124 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 124 Q C 1.895 177.929 176.000 0.056 0.000 0.944 124 Q CA 0.770 56.613 55.803 0.066 0.000 0.908 124 Q CB -0.121 28.676 28.738 0.098 0.000 1.002 124 Q HN 0.279 nan 8.270 nan 0.000 0.493 125 R N 1.416 121.947 120.500 0.052 0.000 2.225 125 R HA 0.289 4.629 4.340 -0.000 0.000 0.194 125 R C 0.191 176.510 176.300 0.031 0.000 0.957 125 R CA 0.757 56.882 56.100 0.041 0.000 1.042 125 R CB -0.159 30.165 30.300 0.040 0.000 1.004 125 R HN 0.207 nan 8.270 nan 0.000 0.509 126 A N 1.352 124.189 122.820 0.029 0.000 2.511 126 A HA 0.076 4.395 4.320 -0.000 0.000 0.242 126 A C 0.229 177.825 177.584 0.020 0.000 1.069 126 A CA 0.155 52.204 52.037 0.020 0.000 0.763 126 A CB 0.152 19.163 19.000 0.018 0.000 1.001 126 A HN 0.473 nan 8.150 nan 0.000 0.498 127 D N 1.950 122.360 120.400 0.015 0.000 2.097 127 D HA -0.025 4.615 4.640 -0.000 0.000 0.195 127 D C 1.030 177.338 176.300 0.014 0.000 0.989 127 D CA 1.999 56.007 54.000 0.014 0.000 0.827 127 D CB 0.089 40.896 40.800 0.011 0.000 0.966 127 D HN 0.671 nan 8.370 nan 0.000 0.456 128 G N -0.551 108.257 108.800 0.014 0.000 2.605 128 G HA2 0.527 4.486 3.960 -0.000 0.000 0.296 128 G HA3 0.527 4.486 3.960 -0.000 0.000 0.296 128 G C -1.334 173.580 174.900 0.024 0.000 1.304 128 G CA -0.393 44.718 45.100 0.017 0.000 0.941 128 G HN -0.023 nan 8.290 nan 0.000 0.475 129 V N 0.123 120.060 119.914 0.039 0.000 2.668 129 V HA 0.560 4.679 4.120 -0.000 0.000 0.304 129 V C -0.687 175.455 176.094 0.079 0.000 1.071 129 V CA -0.706 61.633 62.300 0.064 0.000 0.894 129 V CB 1.692 33.570 31.823 0.092 0.000 1.008 129 V HN 0.621 nan 8.190 nan 0.000 0.425 130 V N 3.286 123.253 119.914 0.087 0.000 2.531 130 V HA 0.933 5.053 4.120 -0.000 0.000 0.301 130 V C 0.070 176.241 176.094 0.128 0.000 1.034 130 V CA -0.294 62.072 62.300 0.110 0.000 0.865 130 V CB 1.737 33.633 31.823 0.121 0.000 0.995 130 V HN 1.109 nan 8.190 nan 0.000 0.424 131 A N 3.002 125.908 122.820 0.144 0.000 2.422 131 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 131 A C 0.706 178.360 177.584 0.118 0.000 1.041 131 A CA -0.029 52.093 52.037 0.142 0.000 0.708 131 A CB 1.620 20.694 19.000 0.123 0.000 1.257 131 A HN 2.087 nan 8.150 nan 0.000 0.414 132 G N -0.067 108.792 108.800 0.099 0.000 2.179 132 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.257 132 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.257 132 G C 0.638 175.593 174.900 0.092 0.000 1.010 132 G CA 0.556 45.707 45.100 0.085 0.000 0.736 132 G HN 1.272 nan 8.290 nan 0.000 0.513 133 C N 0.714 120.076 119.300 0.104 0.000 2.688 133 C HA 0.624 5.084 4.460 -0.000 0.000 0.297 133 C C 1.975 176.994 174.990 0.047 0.000 1.308 133 C CA 0.399 59.484 59.018 0.111 0.000 1.726 133 C CB -1.388 26.477 27.740 0.207 0.000 1.982 133 C HN 1.945 nan 8.230 nan 0.000 0.604 134 G N 1.282 110.118 108.800 0.059 0.000 2.598 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 134 G C 0.712 175.657 174.900 0.076 0.000 1.302 134 G CA 0.412 45.547 45.100 0.059 0.000 0.903 134 G HN 0.903 nan 8.290 nan 0.000 0.575 135 V N -2.008 117.955 119.914 0.082 0.000 2.871 135 V HA 0.041 4.161 4.120 -0.000 0.000 0.256 135 V C 2.551 178.685 176.094 0.067 0.000 1.082 135 V CA 2.681 65.071 62.300 0.149 0.000 1.105 135 V CB -0.582 31.276 31.823 0.058 0.000 0.713 135 V HN 0.887 nan 8.190 nan 0.000 0.473 136 Q N 1.551 121.301 119.800 -0.084 0.000 2.217 136 Q HA -0.175 4.164 4.340 -0.000 0.000 0.209 136 Q C 2.171 177.848 176.000 -0.539 0.000 0.988 136 Q CA 2.229 57.843 55.803 -0.315 0.000 0.878 136 Q CB -0.729 27.774 28.738 -0.391 0.000 0.909 136 Q HN 0.729 nan 8.270 nan 0.000 0.424 137 G N -0.555 108.068 108.800 -0.294 0.000 2.475 137 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 137 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 137 G C 0.735 175.582 174.900 -0.089 0.000 1.125 137 G CA 1.024 46.020 45.100 -0.173 0.000 0.755 137 G HN 0.450 nan 8.290 nan 0.000 0.565 138 Y N 0.149 120.390 120.300 -0.098 0.000 2.373 138 Y HA 0.002 4.551 4.550 -0.000 0.000 0.293 138 Y C 2.905 178.795 175.900 -0.016 0.000 1.129 138 Y CA 0.520 58.608 58.100 -0.020 0.000 1.226 138 Y CB -0.201 38.274 38.460 0.026 0.000 1.000 138 Y HN 0.064 nan 8.280 nan 0.000 0.549 139 V N -0.825 119.120 119.914 0.052 0.000 2.295 139 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 139 V C 2.015 178.201 176.094 0.152 0.000 1.049 139 V CA 1.561 63.883 62.300 0.037 0.000 1.024 139 V CB -0.763 31.027 31.823 -0.055 0.000 0.648 139 V HN 0.233 nan 8.190 nan 0.000 0.447 140 F N 1.635 121.626 119.950 0.068 0.000 2.161 140 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 140 F C 2.412 178.223 175.800 0.019 0.000 1.089 140 F CA 1.167 59.190 58.000 0.037 0.000 1.282 140 F CB -1.699 37.318 39.000 0.028 0.000 1.010 140 F HN 0.212 nan 8.300 nan 0.000 0.485 141 G N -0.222 108.692 108.800 0.189 0.000 2.402 141 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 141 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 141 G C 1.919 176.865 174.900 0.078 0.000 1.162 141 G CA 1.015 46.171 45.100 0.093 0.000 0.777 141 G HN 0.252 nan 8.290 nan 0.000 0.539 142 V N 1.256 121.230 119.914 0.099 0.000 2.343 142 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 142 V C 2.786 178.882 176.094 0.004 0.000 1.051 142 V CA 2.113 64.454 62.300 0.070 0.000 1.036 142 V CB -0.370 31.513 31.823 0.101 0.000 0.654 142 V HN 0.463 nan 8.190 nan 0.000 0.451 143 E N 0.141 120.354 120.200 0.022 0.000 2.106 143 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 143 E C 2.342 178.895 176.600 -0.080 0.000 0.984 143 E CA 1.045 57.401 56.400 -0.073 0.000 0.806 143 E CB -0.276 29.450 29.700 0.043 0.000 0.750 143 E HN 0.357 nan 8.360 nan 0.000 0.458 144 R N 1.355 121.851 120.500 -0.007 0.000 2.096 144 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 144 R C 2.148 178.431 176.300 -0.028 0.000 1.127 144 R CA 0.850 56.942 56.100 -0.014 0.000 0.968 144 R CB -0.427 29.880 30.300 0.011 0.000 0.861 144 R HN 0.116 nan 8.270 nan 0.000 0.440 145 I N 0.373 120.929 120.570 -0.023 0.000 2.315 145 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 145 I C 2.077 178.165 176.117 -0.047 0.000 1.117 145 I CA 1.410 62.699 61.300 -0.018 0.000 1.404 145 I CB -1.310 36.692 38.000 0.003 0.000 1.071 145 I HN 0.249 nan 8.210 nan 0.000 0.419 146 A N 0.877 123.629 122.820 -0.113 0.000 1.898 146 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 146 A C 2.565 180.083 177.584 -0.110 0.000 1.181 146 A CA 1.699 53.635 52.037 -0.167 0.000 0.620 146 A CB -0.650 18.061 19.000 -0.483 0.000 0.819 146 A HN 0.388 nan 8.150 nan 0.000 0.442 147 A N -0.449 122.309 122.820 -0.104 0.000 1.930 147 A HA 0.041 4.360 4.320 -0.000 0.000 0.217 147 A C 2.099 179.669 177.584 -0.024 0.000 1.175 147 A CA 1.422 53.430 52.037 -0.049 0.000 0.627 147 A CB -0.484 18.494 19.000 -0.037 0.000 0.815 147 A HN 0.459 nan 8.150 nan 0.000 0.443 148 L N -1.237 119.973 121.223 -0.021 0.000 2.270 148 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 148 L C 2.871 179.740 176.870 -0.002 0.000 1.104 148 L CA 0.733 55.568 54.840 -0.008 0.000 0.804 148 L CB -0.298 41.759 42.059 -0.004 0.000 0.937 148 L HN 0.386 nan 8.230 nan 0.000 0.450 149 A N -0.105 122.712 122.820 -0.005 0.000 2.016 149 A HA 0.225 4.544 4.320 -0.000 0.000 0.217 149 A C 1.300 178.888 177.584 0.006 0.000 1.162 149 A CA 1.129 53.168 52.037 0.004 0.000 0.662 149 A CB -0.496 18.507 19.000 0.005 0.000 0.812 149 A HN 0.361 nan 8.150 nan 0.000 0.450 150 G N 0.000 108.802 108.800 0.004 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.107 45.100 0.012 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925