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 2bes_1_C DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.937 174.900 0.062 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 4 M N 1.160 120.903 119.600 0.239 0.000 2.294 4 M HA 0.514 4.993 4.480 -0.000 0.000 0.335 4 M C 0.205 176.550 176.300 0.075 0.000 1.079 4 M CA -0.954 54.435 55.300 0.149 0.000 0.982 4 M CB 2.117 34.779 32.600 0.104 0.000 1.651 4 M HN 0.441 nan 8.290 nan 0.000 0.437 5 R N 1.540 122.035 120.500 -0.009 0.000 2.267 5 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 5 R C -1.281 174.924 176.300 -0.157 0.000 1.067 5 R CA -0.151 55.881 56.100 -0.112 0.000 0.936 5 R CB 0.587 30.807 30.300 -0.133 0.000 1.006 5 R HN 0.536 nan 8.270 nan 0.000 0.452 6 V N 6.201 125.987 119.914 -0.213 0.000 2.409 6 V HA 0.220 4.340 4.120 -0.000 0.000 0.290 6 V C -1.080 174.911 176.094 -0.171 0.000 1.017 6 V CA -0.850 61.383 62.300 -0.112 0.000 0.841 6 V CB 1.132 32.938 31.823 -0.029 0.000 1.003 6 V HN 0.672 nan 8.190 nan 0.000 0.426 7 Y N 5.386 125.723 120.300 0.062 0.000 2.486 7 Y HA 0.532 5.082 4.550 -0.000 0.000 0.348 7 Y C 0.108 176.040 175.900 0.053 0.000 1.000 7 Y CA -0.307 57.827 58.100 0.056 0.000 1.253 7 Y CB 0.702 39.196 38.460 0.057 0.000 1.140 7 Y HN 0.468 nan 8.280 nan 0.000 0.526 8 L N 3.238 124.554 121.223 0.155 0.000 2.322 8 L HA 0.834 5.174 4.340 -0.000 0.000 0.279 8 L C 0.556 177.489 176.870 0.106 0.000 1.036 8 L CA -0.319 54.578 54.840 0.095 0.000 0.807 8 L CB 1.696 43.775 42.059 0.035 0.000 1.226 8 L HN 0.738 nan 8.230 nan 0.000 0.433 9 G N 0.977 109.829 108.800 0.087 0.000 2.620 9 G HA2 0.863 4.822 3.960 -0.000 0.000 0.301 9 G HA3 0.863 4.822 3.960 -0.000 0.000 0.301 9 G C -1.844 173.084 174.900 0.048 0.000 1.347 9 G CA -0.301 44.865 45.100 0.111 0.000 0.971 9 G HN 0.839 nan 8.290 nan 0.000 0.488 10 A N 1.485 124.283 122.820 -0.036 0.000 2.594 10 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 10 A C -0.963 176.507 177.584 -0.189 0.000 1.056 10 A CA -0.541 51.459 52.037 -0.061 0.000 0.693 10 A CB 1.494 20.462 19.000 -0.054 0.000 1.278 10 A HN 0.974 nan 8.150 nan 0.000 0.408 11 D N 0.158 120.528 120.400 -0.050 0.000 2.539 11 D HA 0.214 4.854 4.640 -0.000 0.000 0.276 11 D C 1.405 177.623 176.300 -0.136 0.000 1.206 11 D CA 0.250 54.205 54.000 -0.074 0.000 1.081 11 D CB -0.144 40.648 40.800 -0.014 0.000 1.142 11 D HN 0.755 nan 8.370 nan 0.000 0.595 12 H N -1.117 117.929 119.070 -0.041 0.000 2.390 12 H HA -0.132 4.423 4.556 -0.000 0.000 0.298 12 H C 1.531 176.940 175.328 0.135 0.000 1.106 12 H CA 1.734 57.712 56.048 -0.116 0.000 1.297 12 H CB -0.704 28.803 29.762 -0.425 0.000 1.375 12 H HN 0.450 nan 8.280 nan 0.000 0.509 13 A N 1.058 123.749 122.820 -0.214 0.000 2.015 13 A HA 0.058 4.377 4.320 -0.000 0.000 0.219 13 A C 2.535 180.153 177.584 0.057 0.000 1.163 13 A CA 1.208 53.258 52.037 0.022 0.000 0.646 13 A CB -0.645 18.301 19.000 -0.091 0.000 0.806 13 A HN 0.613 nan 8.150 nan 0.000 0.448 14 G N -2.833 105.978 108.800 0.018 0.000 3.575 14 G HA2 0.254 4.214 3.960 -0.000 0.000 0.273 14 G HA3 0.254 4.214 3.960 -0.000 0.000 0.273 14 G C 0.827 175.761 174.900 0.057 0.000 1.053 14 G CA 0.484 45.601 45.100 0.028 0.000 0.803 14 G HN 0.448 nan 8.290 nan 0.000 0.528 15 Y N 1.307 121.619 120.300 0.020 0.000 2.153 15 Y HA -0.050 4.499 4.550 -0.000 0.000 0.289 15 Y C 2.450 178.376 175.900 0.042 0.000 1.127 15 Y CA 1.786 59.902 58.100 0.026 0.000 1.131 15 Y CB 0.268 38.791 38.460 0.104 0.000 0.995 15 Y HN 0.171 nan 8.280 nan 0.000 0.505 16 E N 0.209 120.428 120.200 0.032 0.000 2.110 16 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 16 E C 2.146 178.666 176.600 -0.134 0.000 0.988 16 E CA 1.202 57.545 56.400 -0.096 0.000 0.804 16 E CB -0.549 29.184 29.700 0.056 0.000 0.745 16 E HN 0.477 nan 8.360 nan 0.000 0.458 17 L N 1.615 122.795 121.223 -0.072 0.000 2.156 17 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 17 L C 2.276 179.083 176.870 -0.105 0.000 1.095 17 L CA 1.721 56.521 54.840 -0.068 0.000 0.770 17 L CB -0.381 41.659 42.059 -0.031 0.000 0.914 17 L HN -0.056 nan 8.230 nan 0.000 0.439 18 K N -1.276 119.039 120.400 -0.142 0.000 2.097 18 K HA -0.190 4.129 4.320 -0.000 0.000 0.206 18 K C 1.951 178.448 176.600 -0.171 0.000 1.049 18 K CA 1.343 57.543 56.287 -0.145 0.000 0.933 18 K CB 0.007 32.417 32.500 -0.149 0.000 0.717 18 K HN 0.343 nan 8.250 nan 0.000 0.442 19 Q N 0.471 120.107 119.800 -0.273 0.000 2.167 19 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 19 Q C 2.016 177.947 176.000 -0.115 0.000 0.970 19 Q CA 1.297 56.965 55.803 -0.226 0.000 0.855 19 Q CB -0.114 28.429 28.738 -0.325 0.000 0.911 19 Q HN 0.365 nan 8.270 nan 0.000 0.438 20 R N -0.140 120.301 120.500 -0.099 0.000 2.115 20 R HA 0.091 4.430 4.340 -0.000 0.000 0.226 20 R C 2.236 178.530 176.300 -0.011 0.000 1.100 20 R CA 0.608 56.681 56.100 -0.045 0.000 0.980 20 R CB -0.055 30.217 30.300 -0.046 0.000 0.875 20 R HN 0.212 nan 8.270 nan 0.000 0.445 21 I N 0.202 120.752 120.570 -0.033 0.000 2.500 21 I HA -0.187 3.983 4.170 -0.000 0.000 0.252 21 I C 1.962 178.100 176.117 0.036 0.000 1.142 21 I CA 0.959 62.256 61.300 -0.004 0.000 1.451 21 I CB 0.019 37.993 38.000 -0.043 0.000 1.093 21 I HN 0.097 nan 8.210 nan 0.000 0.430 22 I N 0.581 121.150 120.570 -0.002 0.000 2.252 22 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 22 I C 2.560 178.690 176.117 0.021 0.000 1.102 22 I CA 1.231 62.532 61.300 0.002 0.000 1.385 22 I CB -0.131 37.853 38.000 -0.025 0.000 1.064 22 I HN 0.180 nan 8.210 nan 0.000 0.414 23 E N 0.386 120.599 120.200 0.022 0.000 2.106 23 E HA -0.287 4.062 4.350 -0.000 0.000 0.192 23 E C 2.060 178.689 176.600 0.049 0.000 0.984 23 E CA 1.547 57.962 56.400 0.025 0.000 0.806 23 E CB -0.222 29.489 29.700 0.017 0.000 0.750 23 E HN 0.540 nan 8.360 nan 0.000 0.458 24 H N -0.526 118.540 119.070 -0.006 0.000 2.389 24 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 24 H C 1.883 177.233 175.328 0.037 0.000 1.081 24 H CA 1.754 57.807 56.048 0.008 0.000 1.345 24 H CB -0.076 29.685 29.762 -0.001 0.000 1.393 24 H HN 0.180 nan 8.280 nan 0.000 0.520 25 L N 0.050 121.342 121.223 0.115 0.000 2.093 25 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 25 L C 2.426 179.344 176.870 0.079 0.000 1.085 25 L CA 1.241 56.154 54.840 0.121 0.000 0.755 25 L CB -0.222 41.894 42.059 0.094 0.000 0.904 25 L HN 0.259 nan 8.230 nan 0.000 0.435 26 K N -0.241 120.172 120.400 0.022 0.000 2.057 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 26 K C 2.082 178.653 176.600 -0.047 0.000 1.049 26 K CA 1.354 57.636 56.287 -0.007 0.000 0.931 26 K CB -0.089 32.405 32.500 -0.010 0.000 0.714 26 K HN 0.358 nan 8.250 nan 0.000 0.440 27 Q N -0.239 119.513 119.800 -0.081 0.000 2.369 27 Q HA -0.061 4.278 4.340 -0.000 0.000 0.206 27 Q C 1.026 176.937 176.000 -0.149 0.000 0.963 27 Q CA 1.399 57.133 55.803 -0.115 0.000 0.894 27 Q CB 0.299 28.958 28.738 -0.132 0.000 0.965 27 Q HN 0.373 nan 8.270 nan 0.000 0.475 28 T N -4.093 110.366 114.554 -0.160 0.000 3.214 28 T HA 0.410 4.760 4.350 -0.000 0.000 0.264 28 T C 0.947 175.510 174.700 -0.228 0.000 1.012 28 T CA 0.094 62.107 62.100 -0.145 0.000 0.901 28 T CB 0.784 69.591 68.868 -0.102 0.000 1.070 28 T HN 0.293 nan 8.240 nan 0.000 0.561 29 G N 1.719 110.393 108.800 -0.211 0.000 2.182 29 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 29 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 29 G C -0.195 174.460 174.900 -0.407 0.000 1.042 29 G CA -0.177 44.755 45.100 -0.279 0.000 0.775 29 G HN 0.715 nan 8.290 nan 0.000 0.501 30 H N -0.575 118.466 119.070 -0.049 0.000 2.737 30 H HA 0.601 5.156 4.556 -0.000 0.000 0.358 30 H C -0.273 175.026 175.328 -0.048 0.000 1.187 30 H CA -0.636 55.386 56.048 -0.043 0.000 1.221 30 H CB 1.788 31.533 29.762 -0.030 0.000 1.799 30 H HN 0.289 nan 8.280 nan 0.000 0.568 31 E N 2.639 122.888 120.200 0.081 0.000 2.489 31 E HA 0.229 4.579 4.350 -0.000 0.000 0.232 31 E C -2.644 173.927 176.600 -0.048 0.000 0.990 31 E CA -2.028 54.370 56.400 -0.004 0.000 0.768 31 E CB 0.871 30.552 29.700 -0.032 0.000 1.270 31 E HN 0.278 nan 8.360 nan 0.000 0.423 32 P HA 0.183 nan 4.420 nan 0.000 0.281 32 P C -0.524 176.732 177.300 -0.074 0.000 1.252 32 P CA -0.302 62.765 63.100 -0.054 0.000 0.778 32 P CB 0.891 32.583 31.700 -0.013 0.000 0.895 33 I N 3.046 123.543 120.570 -0.122 0.000 2.355 33 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 33 I C 0.401 176.542 176.117 0.040 0.000 0.999 33 I CA -0.589 60.671 61.300 -0.066 0.000 1.163 33 I CB 0.977 38.868 38.000 -0.181 0.000 1.316 33 I HN 0.243 nan 8.210 nan 0.000 0.454 34 D N 5.130 125.564 120.400 0.056 0.000 2.325 34 D HA 0.169 4.808 4.640 -0.000 0.000 0.251 34 D C 0.522 176.894 176.300 0.121 0.000 1.196 34 D CA -0.136 53.908 54.000 0.073 0.000 0.866 34 D CB 1.172 42.001 40.800 0.048 0.000 1.101 34 D HN 0.528 nan 8.370 nan 0.000 0.476 35 C N 2.972 122.362 119.300 0.150 0.000 2.791 35 C HA 0.580 5.040 4.460 -0.000 0.000 0.270 35 C C 1.108 176.242 174.990 0.240 0.000 1.257 35 C CA 0.308 59.442 59.018 0.194 0.000 1.699 35 C CB -1.166 26.703 27.740 0.214 0.000 1.904 35 C HN 0.843 nan 8.230 nan 0.000 0.603 36 G N 0.318 109.194 108.800 0.128 0.000 2.515 36 G HA2 0.385 4.345 3.960 -0.000 0.000 0.686 36 G HA3 0.385 4.345 3.960 -0.000 0.000 0.686 36 G C -0.582 174.005 174.900 -0.521 0.000 1.274 36 G CA -0.484 44.605 45.100 -0.019 0.000 0.874 36 G HN 0.730 nan 8.290 nan 0.000 0.631 37 A N -0.261 121.981 122.820 -0.963 0.000 2.371 37 A HA 0.687 5.007 4.320 -0.000 0.000 0.257 37 A C 1.559 179.124 177.584 -0.032 0.000 1.089 37 A CA 0.210 51.880 52.037 -0.612 0.000 0.794 37 A CB 0.392 19.026 19.000 -0.609 0.000 1.029 37 A HN 1.327 nan 8.150 nan 0.000 0.488 38 L N 0.522 121.774 121.223 0.049 0.000 2.418 38 L HA 0.124 4.464 4.340 -0.000 0.000 0.218 38 L C 1.230 178.210 176.870 0.183 0.000 1.125 38 L CA 0.687 55.613 54.840 0.143 0.000 0.835 38 L CB -0.494 41.628 42.059 0.105 0.000 0.953 38 L HN 0.917 nan 8.230 nan 0.000 0.454 39 R N -2.323 118.159 120.500 -0.029 0.000 2.831 39 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 39 R C -1.207 174.607 176.300 -0.809 0.000 1.051 39 R CA -0.833 55.092 56.100 -0.290 0.000 0.943 39 R CB 0.526 30.772 30.300 -0.090 0.000 1.228 39 R HN -0.174 nan 8.270 nan 0.000 0.467 40 Y N 1.507 121.232 120.300 -0.959 0.000 2.480 40 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 40 Y C -0.890 174.837 175.900 -0.288 0.000 1.031 40 Y CA 0.225 57.906 58.100 -0.698 0.000 1.295 40 Y CB 0.863 39.075 38.460 -0.412 0.000 1.162 40 Y HN 0.662 nan 8.280 nan 0.000 0.523 41 D N 5.139 125.159 120.400 -0.634 0.000 2.421 41 D HA 0.305 4.945 4.640 -0.000 0.000 0.254 41 D C 0.478 176.414 176.300 -0.606 0.000 1.238 41 D CA 0.015 53.758 54.000 -0.428 0.000 0.919 41 D CB 1.470 42.160 40.800 -0.183 0.000 1.152 41 D HN 0.716 nan 8.370 nan 0.000 0.552 42 A N 3.471 125.876 122.820 -0.693 0.000 2.032 42 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 42 A C 1.192 178.293 177.584 -0.805 0.000 1.165 42 A CA 1.376 52.969 52.037 -0.740 0.000 0.645 42 A CB 0.033 18.864 19.000 -0.282 0.000 0.807 42 A HN 0.563 nan 8.150 nan 0.000 0.453 43 D N -0.142 120.018 120.400 -0.401 0.000 2.398 43 D HA 0.060 4.699 4.640 -0.000 0.000 0.210 43 D C -0.222 176.048 176.300 -0.050 0.000 1.094 43 D CA 0.119 53.986 54.000 -0.222 0.000 0.839 43 D CB -0.093 40.633 40.800 -0.122 0.000 0.963 43 D HN 0.658 nan 8.370 nan 0.000 0.506 44 D N 0.789 121.211 120.400 0.038 0.000 2.368 44 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 44 D C -0.102 176.350 176.300 0.254 0.000 1.169 44 D CA 0.021 54.122 54.000 0.168 0.000 0.906 44 D CB 0.866 41.800 40.800 0.223 0.000 1.187 44 D HN -0.254 nan 8.370 nan 0.000 0.435 45 D N 0.106 120.598 120.400 0.153 0.000 2.217 45 D HA 0.086 4.726 4.640 -0.000 0.000 0.243 45 D C 0.624 176.964 176.300 0.068 0.000 1.054 45 D CA -0.500 53.520 54.000 0.032 0.000 0.838 45 D CB 0.820 41.544 40.800 -0.127 0.000 1.162 45 D HN 0.579 nan 8.370 nan 0.000 0.472 46 Y N 1.374 121.748 120.300 0.124 0.000 2.242 46 Y HA 0.072 4.622 4.550 -0.000 0.000 0.291 46 Y C -1.109 174.850 175.900 0.099 0.000 1.137 46 Y CA 0.478 58.682 58.100 0.173 0.000 1.181 46 Y CB -2.086 36.421 38.460 0.078 0.000 0.989 46 Y HN 0.242 nan 8.280 nan 0.000 0.527 47 P HA -0.289 nan 4.420 nan 0.000 0.215 47 P C 1.784 179.035 177.300 -0.081 0.000 1.163 47 P CA 2.914 65.940 63.100 -0.123 0.000 0.894 47 P CB -0.236 31.293 31.700 -0.285 0.000 0.791 48 A N -1.543 121.137 122.820 -0.233 0.000 1.940 48 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 48 A C 2.048 179.494 177.584 -0.230 0.000 1.176 48 A CA 1.585 53.443 52.037 -0.298 0.000 0.631 48 A CB -1.817 16.890 19.000 -0.488 0.000 0.814 48 A HN 0.158 nan 8.150 nan 0.000 0.446 49 F N -0.589 119.383 119.950 0.037 0.000 2.206 49 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 49 F C 2.545 178.381 175.800 0.060 0.000 1.090 49 F CA 0.930 58.963 58.000 0.055 0.000 1.323 49 F CB -0.511 38.532 39.000 0.072 0.000 1.028 49 F HN 0.239 nan 8.300 nan 0.000 0.492 50 C N 0.018 119.461 119.300 0.238 0.000 2.467 50 C HA 0.009 4.469 4.460 -0.000 0.000 0.279 50 C C 2.663 177.710 174.990 0.096 0.000 1.347 50 C CA 0.128 59.245 59.018 0.165 0.000 1.748 50 C CB -0.973 26.877 27.740 0.183 0.000 1.977 50 C HN 0.420 nan 8.230 nan 0.000 0.501 51 I N 1.702 122.309 120.570 0.062 0.000 2.439 51 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 51 I C 2.729 178.850 176.117 0.006 0.000 1.139 51 I CA 1.356 62.669 61.300 0.021 0.000 1.438 51 I CB -0.397 37.599 38.000 -0.008 0.000 1.085 51 I HN 0.262 nan 8.210 nan 0.000 0.427 52 A N 0.756 123.588 122.820 0.020 0.000 1.873 52 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 52 A C 2.536 180.118 177.584 -0.003 0.000 1.186 52 A CA 1.748 53.793 52.037 0.012 0.000 0.616 52 A CB -0.823 18.210 19.000 0.055 0.000 0.823 52 A HN 0.394 nan 8.150 nan 0.000 0.442 53 A N -0.363 122.488 122.820 0.052 0.000 1.930 53 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 53 A C 2.435 180.013 177.584 -0.010 0.000 1.175 53 A CA 1.932 54.003 52.037 0.057 0.000 0.627 53 A CB -0.809 18.271 19.000 0.134 0.000 0.815 53 A HN 0.975 nan 8.150 nan 0.000 0.443 54 A N -1.293 121.528 122.820 0.002 0.000 1.930 54 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 54 A C 2.257 179.809 177.584 -0.055 0.000 1.176 54 A CA 1.982 54.015 52.037 -0.008 0.000 0.632 54 A CB -1.049 17.960 19.000 0.014 0.000 0.819 54 A HN 0.384 nan 8.150 nan 0.000 0.445 55 T N -0.177 114.336 114.554 -0.068 0.000 2.746 55 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 55 T C 2.069 176.677 174.700 -0.155 0.000 1.039 55 T CA 1.629 63.678 62.100 -0.086 0.000 1.142 55 T CB -0.199 68.629 68.868 -0.068 0.000 0.866 55 T HN 0.497 nan 8.240 nan 0.000 0.444 56 R N 0.354 120.691 120.500 -0.272 0.000 2.090 56 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 56 R C 2.766 178.719 176.300 -0.578 0.000 1.110 56 R CA 1.356 57.148 56.100 -0.514 0.000 0.973 56 R CB -0.530 29.251 30.300 -0.866 0.000 0.869 56 R HN 0.274 nan 8.270 nan 0.000 0.440 57 T N 0.740 115.044 114.554 -0.418 0.000 2.684 57 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 57 T C 1.945 176.624 174.700 -0.034 0.000 1.036 57 T CA 1.361 63.407 62.100 -0.089 0.000 1.148 57 T CB -0.128 68.775 68.868 0.059 0.000 0.863 57 T HN -0.004 nan 8.240 nan 0.000 0.436 58 V N 1.409 121.288 119.914 -0.059 0.000 2.453 58 V HA -0.024 4.096 4.120 -0.000 0.000 0.247 58 V C 2.694 178.767 176.094 -0.035 0.000 1.048 58 V CA 1.451 63.730 62.300 -0.035 0.000 1.049 58 V CB -0.915 30.887 31.823 -0.035 0.000 0.672 58 V HN 0.511 nan 8.190 nan 0.000 0.457 59 A N -0.579 122.205 122.820 -0.061 0.000 2.235 59 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 59 A C 1.074 178.647 177.584 -0.018 0.000 1.172 59 A CA 1.046 53.057 52.037 -0.044 0.000 0.786 59 A CB -0.231 18.732 19.000 -0.062 0.000 0.804 59 A HN 0.506 nan 8.150 nan 0.000 0.479 60 D N -0.175 120.224 120.400 -0.001 0.000 2.441 60 D HA 0.344 4.984 4.640 -0.000 0.000 0.287 60 D C -3.064 173.281 176.300 0.075 0.000 1.198 60 D CA -2.306 51.732 54.000 0.064 0.000 0.894 60 D CB 0.743 41.634 40.800 0.152 0.000 1.070 60 D HN -0.012 nan 8.370 nan 0.000 0.499 61 P HA 0.271 nan 4.420 nan 0.000 0.265 61 P C 0.970 178.299 177.300 0.049 0.000 1.193 61 P CA 0.537 63.660 63.100 0.038 0.000 0.765 61 P CB 1.042 32.758 31.700 0.027 0.000 0.823 62 G N 1.571 110.397 108.800 0.043 0.000 2.213 62 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 62 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 62 G C 0.348 175.275 174.900 0.045 0.000 0.992 62 G CA 0.218 45.343 45.100 0.042 0.000 0.632 62 G HN 0.813 nan 8.290 nan 0.000 0.511 63 S N 0.117 115.865 115.700 0.080 0.000 2.672 63 S HA 0.867 5.337 4.470 -0.000 0.000 0.276 63 S C 0.287 174.949 174.600 0.104 0.000 1.207 63 S CA -0.559 57.708 58.200 0.111 0.000 1.002 63 S CB 2.091 65.446 63.200 0.259 0.000 0.998 63 S HN 0.677 nan 8.310 nan 0.000 0.542 64 L N 0.140 121.427 121.223 0.106 0.000 2.267 64 L HA 0.906 5.245 4.340 -0.000 0.000 0.264 64 L C 0.523 177.557 176.870 0.273 0.000 1.021 64 L CA -1.003 53.927 54.840 0.149 0.000 0.861 64 L CB 1.889 43.946 42.059 -0.003 0.000 1.443 64 L HN 0.950 nan 8.230 nan 0.000 0.475 65 G N 0.116 109.126 108.800 0.350 0.000 2.720 65 G HA2 0.716 4.676 3.960 -0.000 0.000 0.295 65 G HA3 0.716 4.676 3.960 -0.000 0.000 0.295 65 G C -1.723 173.273 174.900 0.160 0.000 1.437 65 G CA -0.353 44.906 45.100 0.265 0.000 0.886 65 G HN 0.365 nan 8.290 nan 0.000 0.509 66 I N 1.242 121.855 120.570 0.072 0.000 2.500 66 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 66 I C -0.135 175.969 176.117 -0.021 0.000 1.063 66 I CA -1.192 60.073 61.300 -0.057 0.000 1.062 66 I CB 2.153 40.109 38.000 -0.073 0.000 1.223 66 I HN 0.437 nan 8.210 nan 0.000 0.435 67 V N 5.187 125.076 119.914 -0.042 0.000 2.483 67 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 67 V C -0.704 175.367 176.094 -0.039 0.000 1.035 67 V CA -0.562 61.733 62.300 -0.008 0.000 0.896 67 V CB 1.900 33.735 31.823 0.020 0.000 0.986 67 V HN 0.436 nan 8.190 nan 0.000 0.447 68 L N 4.461 125.668 121.223 -0.027 0.000 2.386 68 L HA 0.988 5.328 4.340 -0.000 0.000 0.271 68 L C 0.515 177.353 176.870 -0.053 0.000 0.993 68 L CA 0.304 55.118 54.840 -0.043 0.000 0.819 68 L CB 1.222 43.257 42.059 -0.040 0.000 1.294 68 L HN 1.070 nan 8.230 nan 0.000 0.414 69 G N 0.584 109.338 108.800 -0.075 0.000 2.976 69 G HA2 0.493 4.453 3.960 -0.000 0.000 0.276 69 G HA3 0.493 4.453 3.960 -0.000 0.000 0.276 69 G C 0.497 175.350 174.900 -0.078 0.000 1.207 69 G CA 0.224 45.256 45.100 -0.113 0.000 0.803 69 G HN 0.629 nan 8.290 nan 0.000 0.572 70 G N -0.194 108.552 108.800 -0.091 0.000 2.404 70 G HA2 0.080 4.040 3.960 -0.000 0.000 0.214 70 G HA3 0.080 4.040 3.960 -0.000 0.000 0.214 70 G C 1.844 176.718 174.900 -0.043 0.000 1.189 70 G CA 2.498 47.573 45.100 -0.042 0.000 0.789 70 G HN 1.376 nan 8.290 nan 0.000 0.533 71 S N -1.704 113.954 115.700 -0.071 0.000 2.506 71 S HA 0.393 4.863 4.470 -0.000 0.000 0.219 71 S C 1.853 176.420 174.600 -0.055 0.000 1.031 71 S CA 1.053 59.215 58.200 -0.063 0.000 0.911 71 S CB 0.447 63.601 63.200 -0.078 0.000 0.812 71 S HN 1.598 nan 8.310 nan 0.000 0.497 72 G N 1.917 110.660 108.800 -0.095 0.000 2.179 72 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 72 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 72 G C 0.829 175.662 174.900 -0.111 0.000 0.977 72 G CA 0.452 45.494 45.100 -0.097 0.000 0.641 72 G HN 0.461 nan 8.290 nan 0.000 0.533 73 N N 0.587 119.211 118.700 -0.127 0.000 2.220 73 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 73 N C 2.399 177.827 175.510 -0.137 0.000 1.023 73 N CA 1.651 54.640 53.050 -0.102 0.000 0.856 73 N CB -0.725 37.714 38.487 -0.080 0.000 0.997 73 N HN 0.480 nan 8.380 nan 0.000 0.429 74 G N 0.762 109.405 108.800 -0.263 0.000 2.443 74 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 74 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 74 G C 1.455 176.162 174.900 -0.321 0.000 1.131 74 G CA 0.636 45.534 45.100 -0.337 0.000 0.775 74 G HN 0.275 nan 8.290 nan 0.000 0.547 75 E N 0.554 120.536 120.200 -0.363 0.000 2.072 75 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 75 E C 2.629 179.217 176.600 -0.019 0.000 0.982 75 E CA 1.451 57.769 56.400 -0.137 0.000 0.803 75 E CB -0.236 29.382 29.700 -0.136 0.000 0.755 75 E HN 0.691 nan 8.360 nan 0.000 0.453 76 Q N 0.312 120.087 119.800 -0.042 0.000 2.172 76 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 76 Q C 1.897 177.906 176.000 0.016 0.000 0.964 76 Q CA 1.146 56.942 55.803 -0.011 0.000 0.855 76 Q CB -0.476 28.250 28.738 -0.020 0.000 0.918 76 Q HN 0.267 nan 8.270 nan 0.000 0.444 77 I N 1.187 121.768 120.570 0.019 0.000 2.226 77 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 77 I C 2.418 178.579 176.117 0.072 0.000 1.100 77 I CA 1.166 62.493 61.300 0.045 0.000 1.374 77 I CB -0.460 37.569 38.000 0.050 0.000 1.057 77 I HN 0.409 nan 8.210 nan 0.000 0.413 78 A N 0.571 123.458 122.820 0.111 0.000 1.898 78 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 78 A C 2.517 180.148 177.584 0.077 0.000 1.181 78 A CA 1.665 53.775 52.037 0.121 0.000 0.620 78 A CB -0.801 18.325 19.000 0.209 0.000 0.819 78 A HN 0.416 nan 8.150 nan 0.000 0.442 79 A N -0.004 122.856 122.820 0.068 0.000 1.969 79 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 79 A C 1.852 179.458 177.584 0.037 0.000 1.169 79 A CA 1.571 53.636 52.037 0.047 0.000 0.635 79 A CB -0.519 18.505 19.000 0.039 0.000 0.810 79 A HN 0.525 nan 8.150 nan 0.000 0.445 80 N N -0.275 118.449 118.700 0.040 0.000 2.457 80 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 80 N C 1.104 176.642 175.510 0.048 0.000 1.050 80 N CA 0.613 53.687 53.050 0.041 0.000 0.906 80 N CB -0.029 38.483 38.487 0.042 0.000 0.968 80 N HN 0.271 nan 8.380 nan 0.000 0.445 81 K N 0.570 120.998 120.400 0.047 0.000 2.288 81 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 81 K C 0.332 176.953 176.600 0.034 0.000 1.048 81 K CA 0.022 56.336 56.287 0.045 0.000 0.956 81 K CB -0.289 32.234 32.500 0.039 0.000 0.746 81 K HN -0.025 nan 8.250 nan 0.000 0.461 82 V N 4.303 124.231 119.914 0.025 0.000 2.521 82 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 82 V C -2.214 173.884 176.094 0.008 0.000 1.034 82 V CA -1.498 60.808 62.300 0.010 0.000 1.045 82 V CB 0.410 32.234 31.823 0.002 0.000 0.974 82 V HN 0.045 nan 8.190 nan 0.000 0.480 83 P HA 0.197 nan 4.420 nan 0.000 0.264 83 P C 0.971 178.262 177.300 -0.015 0.000 1.193 83 P CA 1.332 64.425 63.100 -0.011 0.000 0.763 83 P CB 0.534 32.218 31.700 -0.027 0.000 0.810 84 G N 1.782 110.575 108.800 -0.012 0.000 2.199 84 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 84 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 84 G C 0.369 175.260 174.900 -0.016 0.000 0.982 84 G CA 0.034 45.124 45.100 -0.017 0.000 0.632 84 G HN 0.867 nan 8.290 nan 0.000 0.529 85 A N 0.063 122.880 122.820 -0.005 0.000 2.310 85 A HA 0.848 5.168 4.320 -0.000 0.000 0.299 85 A C 0.451 178.038 177.584 0.004 0.000 1.147 85 A CA -0.222 51.815 52.037 -0.000 0.000 0.818 85 A CB 0.596 19.601 19.000 0.008 0.000 1.096 85 A HN 0.471 nan 8.150 nan 0.000 0.495 86 R N 1.099 121.599 120.500 -0.000 0.000 2.468 86 R HA 0.389 4.729 4.340 -0.000 0.000 0.302 86 R C -1.627 174.681 176.300 0.015 0.000 1.041 86 R CA -0.227 55.873 56.100 0.001 0.000 0.899 86 R CB 1.548 31.831 30.300 -0.028 0.000 1.167 86 R HN 0.652 nan 8.270 nan 0.000 0.483 87 C N 3.622 122.931 119.300 0.016 0.000 2.291 87 C HA 0.724 5.183 4.460 -0.000 0.000 0.322 87 C C 0.663 175.652 174.990 -0.001 0.000 1.205 87 C CA -0.259 58.763 59.018 0.006 0.000 1.495 87 C CB -0.284 27.458 27.740 0.003 0.000 2.127 87 C HN 0.930 nan 8.230 nan 0.000 0.452 88 A N 4.695 127.509 122.820 -0.009 0.000 2.272 88 A HA 0.698 5.018 4.320 -0.000 0.000 0.275 88 A C -0.698 176.873 177.584 -0.022 0.000 1.096 88 A CA -0.521 51.515 52.037 -0.002 0.000 0.822 88 A CB 0.421 19.425 19.000 0.007 0.000 1.088 88 A HN 1.022 nan 8.150 nan 0.000 0.495 89 L N 0.948 122.186 121.223 0.025 0.000 2.276 89 L HA 0.629 4.969 4.340 -0.000 0.000 0.286 89 L C 0.244 177.172 176.870 0.098 0.000 1.024 89 L CA 0.074 54.945 54.840 0.052 0.000 0.826 89 L CB 0.930 43.044 42.059 0.091 0.000 1.211 89 L HN 0.702 nan 8.230 nan 0.000 0.422 90 A N 6.325 129.144 122.820 -0.001 0.000 2.279 90 A HA 0.416 4.736 4.320 -0.000 0.000 0.306 90 A C 0.114 177.730 177.584 0.054 0.000 1.300 90 A CA -0.542 51.459 52.037 -0.061 0.000 0.925 90 A CB -0.061 18.829 19.000 -0.184 0.000 1.152 90 A HN 0.952 nan 8.150 nan 0.000 0.544 91 W N 2.519 123.820 121.300 0.000 0.000 2.862 91 W HA 0.403 5.063 4.660 -0.000 0.000 0.376 91 W C -0.220 176.373 176.519 0.123 0.000 1.028 91 W CA 0.291 57.719 57.345 0.138 0.000 1.757 91 W CB -1.077 28.465 29.460 0.137 0.000 1.128 91 W HN 0.876 nan 8.180 nan 0.000 0.566 92 S N -1.463 113.988 115.700 -0.415 0.000 2.611 92 S HA 0.332 4.802 4.470 -0.000 0.000 0.268 92 S C 0.151 174.551 174.600 -0.334 0.000 1.156 92 S CA -0.365 57.591 58.200 -0.405 0.000 0.817 92 S CB 2.140 64.914 63.200 -0.711 0.000 1.122 92 S HN -0.199 nan 8.310 nan 0.000 0.466 93 V N 1.488 121.262 119.914 -0.233 0.000 2.407 93 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 93 V C 2.884 178.871 176.094 -0.179 0.000 1.055 93 V CA 2.469 64.671 62.300 -0.165 0.000 1.049 93 V CB -1.004 30.754 31.823 -0.109 0.000 0.662 93 V HN 0.959 nan 8.190 nan 0.000 0.455 94 Q N 0.444 120.103 119.800 -0.235 0.000 2.079 94 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 94 Q C 2.286 178.139 176.000 -0.245 0.000 0.974 94 Q CA 2.365 58.037 55.803 -0.218 0.000 0.840 94 Q CB -0.186 28.416 28.738 -0.226 0.000 0.898 94 Q HN 0.794 nan 8.270 nan 0.000 0.430 95 T N -2.371 111.963 114.554 -0.366 0.000 3.023 95 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 95 T C 1.781 176.372 174.700 -0.182 0.000 1.093 95 T CA 0.699 62.611 62.100 -0.313 0.000 1.129 95 T CB -0.153 68.410 68.868 -0.509 0.000 0.899 95 T HN 0.332 nan 8.240 nan 0.000 0.491 96 A N 1.723 124.444 122.820 -0.164 0.000 1.897 96 A HA 0.467 4.787 4.320 -0.000 0.000 0.215 96 A C 2.774 180.386 177.584 0.047 0.000 1.181 96 A CA 1.465 53.480 52.037 -0.036 0.000 0.620 96 A CB -1.297 17.682 19.000 -0.035 0.000 0.821 96 A HN 0.676 nan 8.150 nan 0.000 0.443 97 A N -0.197 122.609 122.820 -0.023 0.000 1.873 97 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 97 A C 2.142 179.708 177.584 -0.029 0.000 1.186 97 A CA 1.402 53.431 52.037 -0.014 0.000 0.616 97 A CB -0.641 18.333 19.000 -0.043 0.000 0.823 97 A HN 0.440 nan 8.150 nan 0.000 0.442 98 L N -0.611 120.548 121.223 -0.108 0.000 2.131 98 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 98 L C 3.064 179.882 176.870 -0.087 0.000 1.092 98 L CA 0.870 55.585 54.840 -0.208 0.000 0.759 98 L CB -0.509 41.361 42.059 -0.315 0.000 0.903 98 L HN 0.454 nan 8.230 nan 0.000 0.435 99 A N -0.068 122.744 122.820 -0.013 0.000 1.908 99 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 99 A C 2.397 180.041 177.584 0.099 0.000 1.181 99 A CA 1.463 53.533 52.037 0.055 0.000 0.627 99 A CB -0.345 18.712 19.000 0.094 0.000 0.818 99 A HN 0.256 nan 8.150 nan 0.000 0.445 100 R N 0.113 120.686 120.500 0.121 0.000 2.055 100 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 100 R C 2.043 178.496 176.300 0.254 0.000 1.143 100 R CA 1.721 57.899 56.100 0.130 0.000 0.945 100 R CB -0.993 29.344 30.300 0.062 0.000 0.841 100 R HN 0.877 nan 8.270 nan 0.000 0.429 101 E N -0.510 119.818 120.200 0.213 0.000 2.107 101 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 101 E C 1.868 178.662 176.600 0.323 0.000 0.982 101 E CA 1.027 57.597 56.400 0.282 0.000 0.809 101 E CB -0.262 29.562 29.700 0.206 0.000 0.756 101 E HN 0.594 nan 8.360 nan 0.000 0.459 102 H N 0.383 119.395 119.070 -0.098 0.000 2.388 102 H HA 0.164 4.720 4.556 -0.000 0.000 0.304 102 H C 1.285 176.495 175.328 -0.197 0.000 1.049 102 H CA 0.880 56.580 56.048 -0.580 0.000 1.371 102 H CB 0.276 29.799 29.762 -0.398 0.000 1.436 102 H HN 0.151 nan 8.280 nan 0.000 0.544 103 N N 0.601 119.342 118.700 0.068 0.000 2.373 103 N HA -0.082 4.657 4.740 -0.000 0.000 0.181 103 N C 0.170 175.558 175.510 -0.202 0.000 1.082 103 N CA -0.023 53.018 53.050 -0.015 0.000 0.885 103 N CB 0.365 38.860 38.487 0.014 0.000 0.977 103 N HN 0.152 nan 8.380 nan 0.000 0.462 104 N N 0.840 119.372 118.700 -0.279 0.000 2.721 104 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 104 N C -0.854 174.483 175.510 -0.288 0.000 1.072 104 N CA 0.536 53.228 53.050 -0.598 0.000 0.710 104 N CB -1.266 36.275 38.487 -1.577 0.000 0.993 104 N HN 0.366 nan 8.380 nan 0.000 0.547 105 A N 0.489 123.262 122.820 -0.078 0.000 2.484 105 A HA 0.168 4.488 4.320 -0.000 0.000 0.268 105 A C 1.259 178.910 177.584 0.112 0.000 1.114 105 A CA 0.180 52.232 52.037 0.026 0.000 0.780 105 A CB 0.220 19.276 19.000 0.092 0.000 1.061 105 A HN 0.512 nan 8.150 nan 0.000 0.505 106 Q N 1.488 121.328 119.800 0.066 0.000 2.369 106 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 106 Q C -0.406 175.778 176.000 0.308 0.000 0.963 106 Q CA 0.944 56.818 55.803 0.119 0.000 0.894 106 Q CB -0.181 28.588 28.738 0.051 0.000 0.965 106 Q HN 0.728 nan 8.270 nan 0.000 0.475 107 L N -0.130 121.239 121.223 0.243 0.000 2.350 107 L HA 0.574 4.913 4.340 -0.000 0.000 0.260 107 L C -0.848 175.953 176.870 -0.114 0.000 1.015 107 L CA -1.051 53.870 54.840 0.135 0.000 0.821 107 L CB 2.087 44.181 42.059 0.059 0.000 1.370 107 L HN 0.027 nan 8.230 nan 0.000 0.416 108 I N -1.647 118.671 120.570 -0.420 0.000 2.686 108 I HA 0.901 5.071 4.170 -0.000 0.000 0.295 108 I C -0.083 175.865 176.117 -0.282 0.000 1.114 108 I CA -0.706 60.328 61.300 -0.444 0.000 1.038 108 I CB 2.149 39.668 38.000 -0.801 0.000 1.238 108 I HN 0.517 nan 8.210 nan 0.000 0.420 109 G N 5.415 114.115 108.800 -0.165 0.000 2.367 109 G HA2 0.770 4.730 3.960 -0.000 0.000 0.314 109 G HA3 0.770 4.730 3.960 -0.000 0.000 0.314 109 G C -0.850 173.997 174.900 -0.088 0.000 1.130 109 G CA -0.694 44.341 45.100 -0.107 0.000 0.864 109 G HN 0.618 nan 8.290 nan 0.000 0.486 110 I N 0.945 121.472 120.570 -0.072 0.000 2.582 110 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 110 I C 0.486 176.615 176.117 0.021 0.000 1.066 110 I CA -1.036 60.251 61.300 -0.022 0.000 1.053 110 I CB 2.637 40.583 38.000 -0.089 0.000 1.241 110 I HN 0.569 nan 8.210 nan 0.000 0.421 111 G N 2.748 111.610 108.800 0.104 0.000 2.327 111 G HA2 0.410 4.370 3.960 -0.000 0.000 0.302 111 G HA3 0.410 4.370 3.960 -0.000 0.000 0.302 111 G C 0.834 175.807 174.900 0.121 0.000 1.113 111 G CA -0.321 44.820 45.100 0.068 0.000 0.921 111 G HN 0.915 nan 8.290 nan 0.000 0.425 112 G N 1.808 110.644 108.800 0.061 0.000 2.509 112 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 112 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 112 G C 1.591 176.523 174.900 0.054 0.000 1.124 112 G CA 0.101 45.240 45.100 0.066 0.000 0.776 112 G HN 0.603 nan 8.290 nan 0.000 0.547 113 R N -0.616 119.899 120.500 0.025 0.000 2.276 113 R HA 0.230 4.570 4.340 -0.000 0.000 0.196 113 R C 1.882 178.153 176.300 -0.048 0.000 0.961 113 R CA 0.210 56.310 56.100 0.000 0.000 1.024 113 R CB 0.051 30.350 30.300 -0.001 0.000 0.940 113 R HN 0.260 nan 8.270 nan 0.000 0.480 114 M N -0.463 119.077 119.600 -0.100 0.000 2.516 114 M HA 0.129 4.609 4.480 -0.000 0.000 0.259 114 M C 0.278 176.294 176.300 -0.472 0.000 1.146 114 M CA 1.006 56.122 55.300 -0.307 0.000 1.122 114 M CB 0.013 32.352 32.600 -0.435 0.000 1.341 114 M HN 0.046 nan 8.290 nan 0.000 0.478 115 H N -0.634 118.444 119.070 0.013 0.000 2.907 115 H HA 0.432 4.988 4.556 -0.000 0.000 0.361 115 H C -0.022 175.306 175.328 0.001 0.000 1.194 115 H CA -0.576 55.480 56.048 0.013 0.000 1.152 115 H CB 1.033 30.802 29.762 0.011 0.000 1.867 115 H HN 0.026 nan 8.280 nan 0.000 0.561 116 T N -1.944 112.692 114.554 0.135 0.000 2.770 116 T HA 0.167 4.516 4.350 -0.000 0.000 0.281 116 T C 1.542 176.271 174.700 0.049 0.000 0.981 116 T CA -0.651 61.489 62.100 0.066 0.000 0.955 116 T CB 0.529 69.422 68.868 0.042 0.000 1.060 116 T HN 0.257 nan 8.240 nan 0.000 0.531 117 V N 1.111 121.034 119.914 0.015 0.000 2.358 117 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 117 V C 3.106 179.175 176.094 -0.042 0.000 1.047 117 V CA 2.088 64.379 62.300 -0.015 0.000 1.035 117 V CB -1.668 30.145 31.823 -0.016 0.000 0.658 117 V HN 1.058 nan 8.190 nan 0.000 0.452 118 A N -0.277 122.528 122.820 -0.025 0.000 1.902 118 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 118 A C 2.180 179.733 177.584 -0.052 0.000 1.181 118 A CA 1.884 53.898 52.037 -0.037 0.000 0.623 118 A CB -0.447 18.546 19.000 -0.013 0.000 0.818 118 A HN 0.611 nan 8.150 nan 0.000 0.443 119 E N -0.400 119.787 120.200 -0.022 0.000 2.106 119 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 119 E C 2.242 178.763 176.600 -0.132 0.000 0.984 119 E CA 0.879 57.262 56.400 -0.028 0.000 0.806 119 E CB -0.230 29.516 29.700 0.076 0.000 0.750 119 E HN 0.623 nan 8.360 nan 0.000 0.458 120 A N 0.769 123.504 122.820 -0.142 0.000 1.968 120 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 120 A C 2.092 179.547 177.584 -0.215 0.000 1.169 120 A CA 0.759 52.659 52.037 -0.229 0.000 0.638 120 A CB -0.357 18.558 19.000 -0.142 0.000 0.812 120 A HN 0.127 nan 8.150 nan 0.000 0.446 121 L N -0.969 120.125 121.223 -0.215 0.000 2.156 121 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 121 L C 2.979 179.694 176.870 -0.259 0.000 1.095 121 L CA 0.791 55.432 54.840 -0.333 0.000 0.770 121 L CB -0.412 41.372 42.059 -0.458 0.000 0.914 121 L HN 0.433 nan 8.230 nan 0.000 0.439 122 A N 0.310 123.030 122.820 -0.166 0.000 1.930 122 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 122 A C 2.176 179.698 177.584 -0.103 0.000 1.175 122 A CA 1.183 53.157 52.037 -0.104 0.000 0.627 122 A CB -0.482 18.471 19.000 -0.078 0.000 0.815 122 A HN 0.322 nan 8.150 nan 0.000 0.443 123 I N -0.518 119.963 120.570 -0.149 0.000 2.315 123 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 123 I C 2.263 178.329 176.117 -0.084 0.000 1.117 123 I CA 0.928 62.137 61.300 -0.153 0.000 1.404 123 I CB -0.150 37.697 38.000 -0.255 0.000 1.071 123 I HN 0.145 nan 8.210 nan 0.000 0.419 124 V N 0.520 120.378 119.914 -0.094 0.000 2.427 124 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 124 V C 2.005 178.127 176.094 0.047 0.000 1.051 124 V CA 1.796 64.087 62.300 -0.015 0.000 1.048 124 V CB -0.632 31.150 31.823 -0.069 0.000 0.666 124 V HN 0.392 nan 8.190 nan 0.000 0.456 125 D N 0.638 121.047 120.400 0.014 0.000 2.117 125 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 125 D C 2.233 178.559 176.300 0.044 0.000 0.987 125 D CA 1.647 55.682 54.000 0.059 0.000 0.829 125 D CB -0.253 40.590 40.800 0.073 0.000 0.961 125 D HN 0.444 nan 8.370 nan 0.000 0.460 126 A N 0.336 123.174 122.820 0.031 0.000 1.930 126 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 126 A C 2.032 179.655 177.584 0.065 0.000 1.175 126 A CA 0.786 52.840 52.037 0.027 0.000 0.627 126 A CB -0.816 18.181 19.000 -0.004 0.000 0.815 126 A HN 0.226 nan 8.150 nan 0.000 0.443 127 F N 1.101 121.012 119.950 -0.066 0.000 2.146 127 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 127 F C 2.161 177.933 175.800 -0.048 0.000 1.096 127 F CA 1.999 59.963 58.000 -0.060 0.000 1.275 127 F CB -0.209 38.746 39.000 -0.076 0.000 1.008 127 F HN 0.119 nan 8.300 nan 0.000 0.480 128 V N -2.150 117.657 119.914 -0.179 0.000 3.406 128 V HA 0.036 4.156 4.120 -0.000 0.000 0.263 128 V C 1.693 177.706 176.094 -0.134 0.000 1.172 128 V CA 1.621 63.745 62.300 -0.294 0.000 1.140 128 V CB -1.191 30.418 31.823 -0.357 0.000 0.784 128 V HN 0.499 nan 8.190 nan 0.000 0.467 129 T N -3.491 111.027 114.554 -0.059 0.000 2.990 129 T HA 0.139 4.489 4.350 -0.000 0.000 0.249 129 T C 0.913 175.603 174.700 -0.017 0.000 1.039 129 T CA 0.559 62.658 62.100 -0.002 0.000 1.036 129 T CB -0.350 68.539 68.868 0.034 0.000 0.994 129 T HN 0.411 nan 8.240 nan 0.000 0.489 130 T N 5.610 120.144 114.554 -0.033 0.000 2.779 130 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 130 T C -2.429 172.268 174.700 -0.005 0.000 0.938 130 T CA -0.901 61.192 62.100 -0.012 0.000 1.119 130 T CB 1.016 69.884 68.868 -0.001 0.000 0.891 130 T HN 0.305 nan 8.240 nan 0.000 0.526 131 P HA 0.094 nan 4.420 nan 0.000 0.277 131 P C -0.310 177.068 177.300 0.129 0.000 1.240 131 P CA -0.891 62.240 63.100 0.053 0.000 0.798 131 P CB 0.857 32.571 31.700 0.022 0.000 0.979 132 W N 3.419 124.704 121.300 -0.024 0.000 2.303 132 W HA 0.072 4.732 4.660 -0.000 0.000 0.318 132 W C 0.847 177.378 176.519 0.019 0.000 1.362 132 W CA -0.188 57.154 57.345 -0.004 0.000 1.234 132 W CB 0.734 30.191 29.460 -0.007 0.000 1.248 132 W HN 0.511 nan 8.180 nan 0.000 0.546 133 S N 4.412 119.882 115.700 -0.382 0.000 2.402 133 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 133 S C 0.997 175.079 174.600 -0.863 0.000 1.021 133 S CA 1.453 59.350 58.200 -0.506 0.000 0.974 133 S CB -0.254 62.815 63.200 -0.219 0.000 0.800 133 S HN 0.738 nan 8.310 nan 0.000 0.484 134 K N 0.140 119.415 120.400 -1.875 0.000 3.341 134 K HA -0.149 4.171 4.320 -0.000 0.000 0.305 134 K C 0.247 176.521 176.600 -0.543 0.000 1.270 134 K CA 0.344 55.895 56.287 -1.226 0.000 0.897 134 K CB -2.648 29.476 32.500 -0.627 0.000 1.264 134 K HN 0.669 nan 8.250 nan 0.000 0.468 135 A N 1.353 123.896 122.820 -0.460 0.000 2.462 135 A HA 0.035 4.355 4.320 -0.000 0.000 0.243 135 A C 1.467 178.981 177.584 -0.117 0.000 1.076 135 A CA 0.412 52.321 52.037 -0.213 0.000 0.773 135 A CB 0.616 19.506 19.000 -0.183 0.000 1.010 135 A HN 0.399 nan 8.150 nan 0.000 0.493 136 Q N 1.135 120.872 119.800 -0.105 0.000 2.077 136 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 136 Q C 2.151 178.130 176.000 -0.035 0.000 0.989 136 Q CA 2.429 58.202 55.803 -0.049 0.000 0.853 136 Q CB -0.148 28.557 28.738 -0.056 0.000 0.907 136 Q HN 0.890 nan 8.270 nan 0.000 0.418 137 R N -1.340 119.084 120.500 -0.127 0.000 2.115 137 R HA -0.135 4.205 4.340 -0.000 0.000 0.226 137 R C 1.827 178.102 176.300 -0.041 0.000 1.100 137 R CA 1.457 57.481 56.100 -0.126 0.000 0.980 137 R CB -0.572 29.594 30.300 -0.224 0.000 0.875 137 R HN 0.372 nan 8.270 nan 0.000 0.445 138 H N 0.737 119.847 119.070 0.068 0.000 2.357 138 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 138 H C 1.991 177.491 175.328 0.287 0.000 1.082 138 H CA 1.782 57.944 56.048 0.191 0.000 1.342 138 H CB -0.213 29.730 29.762 0.302 0.000 1.389 138 H HN 0.272 nan 8.280 nan 0.000 0.511 139 Q N 1.249 121.311 119.800 0.436 0.000 2.170 139 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 139 Q C 2.436 178.549 176.000 0.188 0.000 0.976 139 Q CA 1.281 57.298 55.803 0.356 0.000 0.858 139 Q CB -0.016 28.908 28.738 0.310 0.000 0.907 139 Q HN 0.299 nan 8.270 nan 0.000 0.433 140 R N -0.684 119.897 120.500 0.135 0.000 2.092 140 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 140 R C 2.079 178.430 176.300 0.085 0.000 1.119 140 R CA 1.347 57.498 56.100 0.085 0.000 0.970 140 R CB 0.045 30.375 30.300 0.050 0.000 0.864 140 R HN 0.163 nan 8.270 nan 0.000 0.440 141 R N -0.078 120.485 120.500 0.106 0.000 2.073 141 R HA -0.001 4.338 4.340 -0.000 0.000 0.229 141 R C 2.265 178.616 176.300 0.084 0.000 1.120 141 R CA 1.465 57.622 56.100 0.095 0.000 0.967 141 R CB -0.242 30.130 30.300 0.121 0.000 0.862 141 R HN 0.235 nan 8.270 nan 0.000 0.436 142 I N 0.908 121.533 120.570 0.092 0.000 2.286 142 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 142 I C 1.290 177.435 176.117 0.046 0.000 1.115 142 I CA 1.237 62.564 61.300 0.045 0.000 1.392 142 I CB -0.182 37.815 38.000 -0.005 0.000 1.065 142 I HN 0.108 nan 8.210 nan 0.000 0.418 143 D N 0.681 121.119 120.400 0.063 0.000 2.183 143 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 143 D C 2.223 178.557 176.300 0.058 0.000 0.969 143 D CA 1.148 55.181 54.000 0.055 0.000 0.842 143 D CB -0.086 40.750 40.800 0.060 0.000 0.957 143 D HN 0.319 nan 8.370 nan 0.000 0.484 144 I N 0.203 120.811 120.570 0.063 0.000 2.252 144 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 144 I C 2.155 178.330 176.117 0.096 0.000 1.102 144 I CA 0.459 61.801 61.300 0.069 0.000 1.385 144 I CB 0.018 38.051 38.000 0.055 0.000 1.064 144 I HN 0.012 nan 8.210 nan 0.000 0.414 145 L N 0.926 122.203 121.223 0.090 0.000 2.093 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 145 L C 2.481 179.435 176.870 0.140 0.000 1.085 145 L CA 1.994 56.910 54.840 0.126 0.000 0.755 145 L CB -0.820 41.292 42.059 0.088 0.000 0.904 145 L HN 0.173 nan 8.230 nan 0.000 0.435 146 A N -0.876 121.990 122.820 0.077 0.000 1.930 146 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 146 A C 2.223 179.824 177.584 0.028 0.000 1.175 146 A CA 1.479 53.540 52.037 0.040 0.000 0.627 146 A CB -0.560 18.451 19.000 0.018 0.000 0.815 146 A HN 0.507 nan 8.150 nan 0.000 0.443 147 E N -0.979 119.253 120.200 0.052 0.000 2.150 147 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 147 E C 1.667 178.300 176.600 0.055 0.000 0.985 147 E CA 1.533 57.957 56.400 0.041 0.000 0.814 147 E CB -0.566 29.168 29.700 0.055 0.000 0.752 147 E HN 0.713 nan 8.360 nan 0.000 0.466 148 Y N 0.746 121.049 120.300 0.005 0.000 2.314 148 Y HA -0.026 4.524 4.550 -0.001 0.000 0.293 148 Y C 1.908 177.811 175.900 0.005 0.000 1.129 148 Y CA 1.703 59.818 58.100 0.025 0.000 1.201 148 Y CB 0.133 38.625 38.460 0.053 0.000 0.999 148 Y HN 0.071 nan 8.280 nan 0.000 0.541 149 E N 0.037 120.141 120.200 -0.160 0.000 2.150 149 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 149 E C 2.234 178.564 176.600 -0.451 0.000 0.985 149 E CA 0.795 57.022 56.400 -0.290 0.000 0.814 149 E CB -0.073 29.575 29.700 -0.087 0.000 0.752 149 E HN 0.436 nan 8.360 nan 0.000 0.466 150 R N 0.111 120.441 120.500 -0.285 0.000 2.073 150 R HA -0.088 4.251 4.340 -0.000 0.000 0.229 150 R C 2.311 178.433 176.300 -0.296 0.000 1.120 150 R CA 1.877 57.831 56.100 -0.244 0.000 0.967 150 R CB 0.029 30.255 30.300 -0.124 0.000 0.862 150 R HN 0.192 nan 8.270 nan 0.000 0.436 151 T N -4.636 109.754 114.554 -0.273 0.000 2.990 151 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 151 T C 0.232 174.828 174.700 -0.174 0.000 1.039 151 T CA 0.283 62.273 62.100 -0.183 0.000 1.036 151 T CB -0.064 68.764 68.868 -0.065 0.000 0.994 151 T HN 0.554 nan 8.240 nan 0.000 0.489 152 H N 0.970 119.831 119.070 -0.348 0.000 2.820 152 H HA -0.114 4.441 4.556 -0.000 0.000 0.295 152 H C -0.608 174.674 175.328 -0.076 0.000 1.187 152 H CA 0.476 56.236 56.048 -0.480 0.000 1.144 152 H CB -1.485 28.108 29.762 -0.282 0.000 1.354 152 H HN 0.554 nan 8.280 nan 0.000 0.395 153 E N 0.573 120.865 120.200 0.154 0.000 2.092 153 E HA 0.536 4.886 4.350 -0.000 0.000 0.271 153 E C -0.173 176.633 176.600 0.344 0.000 0.919 153 E CA -0.084 56.446 56.400 0.216 0.000 0.760 153 E CB 1.135 30.903 29.700 0.114 0.000 1.106 153 E HN 0.442 nan 8.360 nan 0.000 0.408 154 A N 5.499 128.501 122.820 0.302 0.000 2.548 154 A HA 0.182 4.502 4.320 -0.000 0.000 0.247 154 A C -1.848 175.784 177.584 0.080 0.000 1.067 154 A CA -0.963 51.156 52.037 0.136 0.000 0.757 154 A CB -0.387 18.635 19.000 0.037 0.000 0.996 154 A HN 0.410 nan 8.150 nan 0.000 0.504 155 P HA 0.304 nan 4.420 nan 0.000 0.274 155 P C -2.505 174.802 177.300 0.012 0.000 1.231 155 P CA -1.076 62.045 63.100 0.036 0.000 0.790 155 P CB -0.324 31.393 31.700 0.028 0.000 0.951 156 P HA 0.044 nan 4.420 nan 0.000 0.266 156 P C -0.556 176.745 177.300 0.002 0.000 1.195 156 P CA 0.084 63.190 63.100 0.011 0.000 0.768 156 P CB 0.283 31.992 31.700 0.014 0.000 0.838 157 V N 5.309 125.222 119.914 -0.001 0.000 2.368 157 V HA 0.177 4.296 4.120 -0.000 0.000 0.266 157 V C -1.893 174.201 176.094 0.000 0.000 1.045 157 V CA -1.541 60.757 62.300 -0.004 0.000 0.899 157 V CB 0.413 32.232 31.823 -0.008 0.000 1.006 157 V HN 0.553 nan 8.190 nan 0.000 0.470 158 P HA 0.227 nan 4.420 nan 0.000 0.262 158 P C 0.907 178.209 177.300 0.003 0.000 1.199 158 P CA 0.944 64.046 63.100 0.003 0.000 0.763 158 P CB 0.456 32.158 31.700 0.004 0.000 0.790 159 G N 1.939 110.741 108.800 0.003 0.000 2.160 159 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.244 159 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.244 159 G C 0.485 175.386 174.900 0.002 0.000 1.022 159 G CA -0.054 45.048 45.100 0.003 0.000 0.741 159 G HN 0.839 nan 8.290 nan 0.000 0.508 160 A N 0.000 122.821 122.820 0.002 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.038 52.037 0.002 0.000 0.836 160 A CB 0.000 19.001 19.000 0.001 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486