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 3hm2_1_A DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIGGG SGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGXGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VK 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 0.000 174.884 174.900 -0.026 0.000 0.946 3 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 4 Q N 0.279 120.039 119.800 -0.067 0.000 2.280 4 Q HA 0.396 4.736 4.340 0.000 0.000 0.201 4 Q C 1.789 177.734 176.000 -0.091 0.000 0.890 4 Q CA 0.097 55.865 55.803 -0.057 0.000 0.947 4 Q CB 0.310 29.013 28.738 -0.058 0.000 1.081 4 Q HN 0.553 nan 8.270 nan 0.000 0.502 5 L N -2.029 119.117 121.223 -0.128 0.000 2.575 5 L HA 0.128 4.468 4.340 0.000 0.000 0.228 5 L C 2.143 179.019 176.870 0.009 0.000 1.075 5 L CA 0.617 55.347 54.840 -0.182 0.000 0.867 5 L CB -0.170 41.688 42.059 -0.334 0.000 1.097 5 L HN 0.067 nan 8.230 nan 0.000 0.485 6 T N -3.200 111.436 114.554 0.136 0.000 3.014 6 T HA 0.024 4.374 4.350 0.000 0.000 0.263 6 T C 1.747 176.523 174.700 0.126 0.000 1.078 6 T CA 0.399 62.652 62.100 0.255 0.000 1.135 6 T CB -0.084 68.955 68.868 0.284 0.000 0.895 6 T HN 0.161 nan 8.240 nan 0.000 0.480 7 K N 0.838 121.271 120.400 0.055 0.000 2.288 7 K HA 0.000 4.320 4.320 0.000 0.000 0.201 7 K C 2.524 179.117 176.600 -0.012 0.000 1.048 7 K CA 0.796 57.100 56.287 0.028 0.000 0.956 7 K CB -0.053 32.456 32.500 0.015 0.000 0.746 7 K HN 0.515 nan 8.250 nan 0.000 0.461 8 Q N 0.233 119.994 119.800 -0.066 0.000 2.061 8 Q HA -0.136 4.204 4.340 0.000 0.000 0.195 8 Q C 1.744 177.687 176.000 -0.094 0.000 0.967 8 Q CA 1.043 56.771 55.803 -0.125 0.000 0.829 8 Q CB 0.084 28.676 28.738 -0.243 0.000 0.900 8 Q HN 0.380 nan 8.270 nan 0.000 0.450 9 H N -0.138 118.932 119.070 0.000 0.000 2.456 9 H HA -0.064 4.492 4.556 0.000 0.000 0.296 9 H C 2.175 177.462 175.328 -0.068 0.000 1.079 9 H CA 1.381 57.417 56.048 -0.020 0.000 1.322 9 H CB 0.123 29.898 29.762 0.021 0.000 1.388 9 H HN 0.137 nan 8.280 nan 0.000 0.538 10 V N 0.514 120.475 119.914 0.078 0.000 2.407 10 V HA -0.170 3.950 4.120 0.000 0.000 0.245 10 V C 2.556 178.642 176.094 -0.013 0.000 1.041 10 V CA 1.218 63.529 62.300 0.019 0.000 1.040 10 V CB -0.270 31.602 31.823 0.082 0.000 0.671 10 V HN 0.250 nan 8.190 nan 0.000 0.455 11 R N 0.183 120.671 120.500 -0.021 0.000 2.080 11 R HA -0.202 4.138 4.340 0.000 0.000 0.236 11 R C 2.480 178.742 176.300 -0.063 0.000 1.137 11 R CA 1.759 57.818 56.100 -0.068 0.000 0.943 11 R CB -0.745 29.517 30.300 -0.062 0.000 0.846 11 R HN 0.525 nan 8.270 nan 0.000 0.431 12 A N 1.058 123.855 122.820 -0.037 0.000 1.884 12 A HA -0.222 4.098 4.320 0.000 0.000 0.219 12 A C 2.179 179.729 177.584 -0.055 0.000 1.197 12 A CA 1.671 53.690 52.037 -0.029 0.000 0.637 12 A CB -0.793 18.216 19.000 0.016 0.000 0.827 12 A HN 0.260 nan 8.150 nan 0.000 0.450 13 L N -1.140 120.016 121.223 -0.112 0.000 2.141 13 L HA -0.145 4.195 4.340 0.000 0.000 0.209 13 L C 3.000 179.838 176.870 -0.054 0.000 1.094 13 L CA 0.915 55.647 54.840 -0.179 0.000 0.763 13 L CB -0.415 41.332 42.059 -0.520 0.000 0.908 13 L HN 0.457 nan 8.230 nan 0.000 0.437 14 A N 0.106 122.914 122.820 -0.019 0.000 1.929 14 A HA -0.097 4.223 4.320 0.000 0.000 0.216 14 A C 2.184 179.787 177.584 0.032 0.000 1.176 14 A CA 0.942 53.012 52.037 0.055 0.000 0.628 14 A CB -0.326 18.630 19.000 -0.074 0.000 0.816 14 A HN 0.246 nan 8.150 nan 0.000 0.444 15 I N 0.783 121.347 120.570 -0.011 0.000 2.142 15 I HA -0.207 3.963 4.170 0.000 0.000 0.240 15 I C 2.877 179.016 176.117 0.037 0.000 1.078 15 I CA 1.972 63.291 61.300 0.032 0.000 1.343 15 I CB -1.530 36.473 38.000 0.004 0.000 1.046 15 I HN 0.526 nan 8.210 nan 0.000 0.405 16 S N 1.692 117.399 115.700 0.013 0.000 2.402 16 S HA -0.159 4.311 4.470 0.000 0.000 0.233 16 S C 2.160 176.788 174.600 0.045 0.000 1.030 16 S CA 1.358 59.566 58.200 0.014 0.000 1.003 16 S CB -0.364 62.837 63.200 0.002 0.000 0.813 16 S HN 0.438 nan 8.310 nan 0.000 0.477 17 A N 1.267 124.135 122.820 0.080 0.000 1.930 17 A HA 0.342 4.662 4.320 0.000 0.000 0.215 17 A C 2.255 179.915 177.584 0.126 0.000 1.176 17 A CA 0.931 53.035 52.037 0.113 0.000 0.632 17 A CB -0.606 18.490 19.000 0.161 0.000 0.819 17 A HN 0.552 nan 8.150 nan 0.000 0.445 18 L N -1.248 120.076 121.223 0.169 0.000 2.217 18 L HA 0.116 4.456 4.340 0.000 0.000 0.211 18 L C 1.359 178.338 176.870 0.182 0.000 1.107 18 L CA 0.559 55.549 54.840 0.249 0.000 0.783 18 L CB -0.503 41.814 42.059 0.430 0.000 0.919 18 L HN 0.521 nan 8.230 nan 0.000 0.442 19 A N -0.390 122.473 122.820 0.072 0.000 2.301 19 A HA -0.107 4.213 4.320 0.000 0.000 0.283 19 A C -2.323 175.207 177.584 -0.090 0.000 1.419 19 A CA -0.609 51.424 52.037 -0.007 0.000 0.730 19 A CB -2.008 17.003 19.000 0.019 0.000 1.161 19 A HN 0.134 nan 8.150 nan 0.000 0.356 20 P HA 0.500 nan 4.420 nan 0.000 0.281 20 P C 0.152 177.255 177.300 -0.328 0.000 1.252 20 P CA 0.309 63.083 63.100 -0.543 0.000 0.778 20 P CB 0.944 32.134 31.700 -0.851 0.000 0.895 21 K N 3.400 123.647 120.400 -0.256 0.000 2.466 21 K HA 0.554 4.874 4.320 0.000 0.000 0.260 21 K C -2.756 173.753 176.600 -0.151 0.000 1.011 21 K CA -2.337 53.852 56.287 -0.163 0.000 0.871 21 K CB 1.183 33.639 32.500 -0.073 0.000 1.404 21 K HN 0.145 nan 8.250 nan 0.000 0.450 22 P HA 0.009 nan 4.420 nan 0.000 0.268 22 P C -1.053 176.124 177.300 -0.205 0.000 1.205 22 P CA 0.411 63.295 63.100 -0.360 0.000 0.771 22 P CB 0.149 31.539 31.700 -0.517 0.000 0.858 23 H N -1.655 117.411 119.070 -0.007 0.000 2.862 23 H HA -0.176 4.380 4.556 0.000 0.000 0.290 23 H C -0.367 174.988 175.328 0.046 0.000 1.211 23 H CA 0.364 56.423 56.048 0.018 0.000 1.140 23 H CB -2.039 27.726 29.762 0.006 0.000 1.341 23 H HN 0.568 nan 8.280 nan 0.000 0.392 24 E N 1.077 121.359 120.200 0.136 0.000 2.214 24 E HA 0.417 4.767 4.350 0.000 0.000 0.274 24 E C -0.117 176.687 176.600 0.339 0.000 0.977 24 E CA -0.467 56.060 56.400 0.211 0.000 0.827 24 E CB 1.300 31.122 29.700 0.203 0.000 1.130 24 E HN 0.155 nan 8.360 nan 0.000 0.394 25 T N 2.795 117.521 114.554 0.286 0.000 2.815 25 T HA 0.272 4.622 4.350 0.000 0.000 0.289 25 T C -0.759 173.975 174.700 0.056 0.000 1.000 25 T CA -0.639 61.590 62.100 0.215 0.000 0.958 25 T CB 0.446 69.379 68.868 0.109 0.000 0.944 25 T HN 0.194 nan 8.240 nan 0.000 0.442 26 L N 3.903 124.973 121.223 -0.254 0.000 2.305 26 L HA 0.526 4.866 4.340 0.000 0.000 0.281 26 L C -1.132 175.672 176.870 -0.110 0.000 1.085 26 L CA -0.401 54.023 54.840 -0.693 0.000 0.813 26 L CB 0.237 41.110 42.059 -1.977 0.000 1.157 26 L HN 0.579 nan 8.230 nan 0.000 0.436 27 W N 4.290 125.450 121.300 -0.234 0.000 2.358 27 W HA 0.258 4.918 4.660 0.000 0.000 0.307 27 W C -0.211 176.290 176.519 -0.030 0.000 1.203 27 W CA -0.903 56.411 57.345 -0.051 0.000 1.279 27 W CB 0.603 30.056 29.460 -0.011 0.000 1.264 27 W HN 0.537 nan 8.180 nan 0.000 0.474 28 D N 4.464 124.985 120.400 0.202 0.000 2.454 28 D HA 0.386 5.026 4.640 0.000 0.000 0.225 28 D C -0.823 175.654 176.300 0.295 0.000 1.081 28 D CA -0.201 53.924 54.000 0.210 0.000 0.864 28 D CB 0.024 40.863 40.800 0.065 0.000 1.040 28 D HN 0.217 nan 8.370 nan 0.000 0.517 29 I N 3.011 123.771 120.570 0.317 0.000 2.441 29 I HA 0.777 4.947 4.170 0.000 0.000 0.295 29 I C 1.147 177.397 176.117 0.221 0.000 0.994 29 I CA -0.401 61.067 61.300 0.281 0.000 1.144 29 I CB 1.791 39.930 38.000 0.232 0.000 1.314 29 I HN 0.613 nan 8.210 nan 0.000 0.445 30 G N 3.515 112.427 108.800 0.187 0.000 2.472 30 G HA2 0.014 3.974 3.960 0.000 0.000 0.205 30 G HA3 0.014 3.974 3.960 0.000 0.000 0.205 30 G C 0.133 175.120 174.900 0.146 0.000 1.270 30 G CA -0.617 44.567 45.100 0.141 0.000 0.974 30 G HN 1.122 nan 8.290 nan 0.000 0.542 31 G N 0.010 108.888 108.800 0.130 0.000 2.134 31 G HA2 0.476 4.436 3.960 0.000 0.000 0.246 31 G HA3 0.476 4.436 3.960 0.000 0.000 0.246 31 G C 1.729 176.708 174.900 0.132 0.000 1.024 31 G CA 1.924 47.097 45.100 0.121 0.000 0.895 31 G HN 2.614 nan 8.290 nan 0.000 0.420 32 G N 1.438 110.296 108.800 0.096 0.000 2.338 32 G HA2 -0.030 3.930 3.960 0.000 0.000 0.296 32 G HA3 -0.030 3.930 3.960 0.000 0.000 0.296 32 G C 0.678 175.628 174.900 0.082 0.000 1.040 32 G CA 0.727 45.874 45.100 0.079 0.000 1.004 32 G HN 2.162 nan 8.290 nan 0.000 0.509 33 S N -0.661 115.092 115.700 0.088 0.000 2.555 33 S HA 0.526 4.996 4.470 0.000 0.000 0.293 33 S C 1.506 176.134 174.600 0.045 0.000 1.248 33 S CA 0.805 59.059 58.200 0.090 0.000 1.096 33 S CB 1.431 64.691 63.200 0.100 0.000 0.881 33 S HN 2.195 nan 8.310 nan 0.000 0.498 34 G N 2.746 111.565 108.800 0.032 0.000 3.134 34 G HA2 -0.224 3.736 3.960 0.000 0.000 0.195 34 G HA3 -0.224 3.736 3.960 0.000 0.000 0.195 34 G C 1.168 176.067 174.900 -0.001 0.000 1.054 34 G CA 0.111 45.215 45.100 0.007 0.000 0.828 34 G HN 0.680 nan 8.290 nan 0.000 0.462 35 S N 0.779 116.479 115.700 -0.001 0.000 2.368 35 S HA -0.109 4.361 4.470 0.000 0.000 0.226 35 S C 2.212 176.785 174.600 -0.045 0.000 1.044 35 S CA 1.662 59.850 58.200 -0.019 0.000 1.062 35 S CB -0.303 62.887 63.200 -0.017 0.000 0.931 35 S HN 0.447 nan 8.310 nan 0.000 0.440 36 I N 1.150 121.662 120.570 -0.096 0.000 2.617 36 I HA -0.062 4.108 4.170 0.000 0.000 0.256 36 I C 2.559 178.670 176.117 -0.010 0.000 1.167 36 I CA 0.943 62.159 61.300 -0.140 0.000 1.469 36 I CB -1.170 36.587 38.000 -0.406 0.000 1.098 36 I HN 0.242 nan 8.210 nan 0.000 0.436 37 A N 1.547 124.356 122.820 -0.018 0.000 1.854 37 A HA -0.105 4.215 4.320 0.000 0.000 0.214 37 A C 2.199 179.845 177.584 0.103 0.000 1.192 37 A CA 1.256 53.292 52.037 -0.001 0.000 0.611 37 A CB -0.643 18.332 19.000 -0.042 0.000 0.832 37 A HN 0.293 nan 8.150 nan 0.000 0.442 38 I N -0.409 120.196 120.570 0.060 0.000 2.676 38 I HA -0.128 4.042 4.170 0.000 0.000 0.259 38 I C 2.322 178.481 176.117 0.070 0.000 1.194 38 I CA 1.404 62.740 61.300 0.060 0.000 1.473 38 I CB -0.045 37.970 38.000 0.025 0.000 1.096 38 I HN 0.381 nan 8.210 nan 0.000 0.443 39 E N 0.645 120.887 120.200 0.071 0.000 2.051 39 E HA -0.234 4.116 4.350 0.000 0.000 0.189 39 E C 1.996 178.659 176.600 0.105 0.000 0.979 39 E CA 1.122 57.557 56.400 0.057 0.000 0.803 39 E CB -0.533 29.182 29.700 0.024 0.000 0.761 39 E HN 0.480 nan 8.360 nan 0.000 0.451 40 W N 1.484 122.753 121.300 -0.051 0.000 2.304 40 W HA -0.262 4.398 4.660 0.000 0.000 0.315 40 W C 1.503 178.005 176.519 -0.028 0.000 1.233 40 W CA 1.575 58.897 57.345 -0.038 0.000 1.261 40 W CB -0.681 28.762 29.460 -0.028 0.000 1.150 40 W HN 0.170 nan 8.180 nan 0.000 0.494 41 L N 0.284 121.688 121.223 0.302 0.000 2.072 41 L HA -0.059 4.281 4.340 0.000 0.000 0.205 41 L C 2.491 179.382 176.870 0.035 0.000 1.079 41 L CA 1.063 56.007 54.840 0.174 0.000 0.752 41 L CB -0.793 41.372 42.059 0.177 0.000 0.906 41 L HN -0.241 nan 8.230 nan 0.000 0.436 42 R N 0.075 120.595 120.500 0.033 0.000 2.752 42 R HA 0.024 4.364 4.340 0.000 0.000 0.279 42 R C 1.033 177.315 176.300 -0.030 0.000 1.212 42 R CA 0.540 56.639 56.100 -0.002 0.000 1.169 42 R CB 0.139 30.442 30.300 0.005 0.000 1.286 42 R HN 0.358 nan 8.270 nan 0.000 0.564 43 S N -2.691 112.971 115.700 -0.064 0.000 2.684 43 S HA 0.109 4.579 4.470 0.000 0.000 0.268 43 S C -0.040 174.479 174.600 -0.136 0.000 1.075 43 S CA -0.297 57.848 58.200 -0.092 0.000 1.184 43 S CB 1.033 64.177 63.200 -0.094 0.000 1.129 43 S HN 0.016 nan 8.310 nan 0.000 0.630 44 T N 4.596 119.049 114.554 -0.167 0.000 3.186 44 T HA 0.470 4.820 4.350 0.000 0.000 0.320 44 T C -3.234 171.371 174.700 -0.159 0.000 0.955 44 T CA -1.003 60.978 62.100 -0.199 0.000 1.030 44 T CB 1.914 70.587 68.868 -0.324 0.000 1.013 44 T HN 0.115 nan 8.240 nan 0.000 0.454 45 P HA -0.056 nan 4.420 nan 0.000 0.266 45 P C -0.372 176.854 177.300 -0.123 0.000 1.180 45 P CA 0.479 63.520 63.100 -0.099 0.000 0.765 45 P CB 0.334 31.981 31.700 -0.088 0.000 0.806 46 Q N -1.575 118.171 119.800 -0.089 0.000 2.440 46 Q HA -0.101 4.239 4.340 0.000 0.000 0.325 46 Q C -0.361 175.582 176.000 -0.094 0.000 1.454 46 Q CA 0.826 56.569 55.803 -0.099 0.000 0.828 46 Q CB -2.668 25.964 28.738 -0.177 0.000 1.104 46 Q HN 0.853 nan 8.270 nan 0.000 0.358 47 T N -2.637 111.909 114.554 -0.013 0.000 2.942 47 T HA 0.676 5.026 4.350 0.000 0.000 0.327 47 T C -0.264 174.532 174.700 0.159 0.000 1.360 47 T CA -0.228 61.917 62.100 0.074 0.000 1.055 47 T CB 2.396 71.282 68.868 0.029 0.000 1.261 47 T HN 0.359 nan 8.240 nan 0.000 0.485 48 T N -0.573 114.115 114.554 0.224 0.000 2.841 48 T HA 0.835 5.185 4.350 0.000 0.000 0.283 48 T C -0.185 174.648 174.700 0.222 0.000 1.000 48 T CA -0.629 61.585 62.100 0.189 0.000 0.977 48 T CB 1.438 70.381 68.868 0.125 0.000 0.979 48 T HN 1.337 nan 8.240 nan 0.000 0.446 49 A N 2.571 125.465 122.820 0.124 0.000 2.356 49 A HA 0.827 5.147 4.320 0.000 0.000 0.323 49 A C -0.659 176.904 177.584 -0.035 0.000 1.119 49 A CA -0.845 51.174 52.037 -0.030 0.000 0.790 49 A CB 1.658 20.591 19.000 -0.111 0.000 1.273 49 A HN 0.918 nan 8.150 nan 0.000 0.452 50 V N 0.547 120.434 119.914 -0.045 0.000 2.540 50 V HA 0.427 4.547 4.120 0.000 0.000 0.302 50 V C -0.405 175.537 176.094 -0.253 0.000 1.035 50 V CA -0.545 61.650 62.300 -0.175 0.000 0.873 50 V CB 1.206 32.898 31.823 -0.219 0.000 0.992 50 V HN 1.013 nan 8.190 nan 0.000 0.428 51 C N 4.420 123.483 119.300 -0.395 0.000 2.435 51 C HA 0.728 5.188 4.460 0.000 0.000 0.333 51 C C -0.460 174.229 174.990 -0.502 0.000 1.202 51 C CA -0.620 58.235 59.018 -0.273 0.000 1.830 51 C CB 0.900 28.547 27.740 -0.156 0.000 2.326 51 C HN 0.792 nan 8.230 nan 0.000 0.507 52 F N 2.168 122.081 119.950 -0.061 0.000 2.810 52 F HA 0.389 4.916 4.527 0.000 0.000 0.373 52 F C -0.015 175.767 175.800 -0.030 0.000 1.174 52 F CA -0.256 57.709 58.000 -0.058 0.000 1.141 52 F CB 0.816 39.801 39.000 -0.025 0.000 1.420 52 F HN 0.521 nan 8.300 nan 0.000 0.518 53 E N 2.993 123.237 120.200 0.074 0.000 2.199 53 E HA 0.355 4.705 4.350 0.000 0.000 0.269 53 E C 0.418 177.036 176.600 0.030 0.000 0.899 53 E CA -0.559 55.871 56.400 0.049 0.000 0.772 53 E CB 1.456 31.167 29.700 0.018 0.000 1.155 53 E HN 0.613 nan 8.360 nan 0.000 0.408 54 I N 2.256 122.842 120.570 0.026 0.000 2.286 54 I HA 0.027 4.197 4.170 0.000 0.000 0.245 54 I C 0.699 176.818 176.117 0.003 0.000 1.104 54 I CA 0.587 61.893 61.300 0.010 0.000 1.397 54 I CB 0.074 38.078 38.000 0.006 0.000 1.072 54 I HN 0.408 nan 8.210 nan 0.000 0.417 55 S N 1.651 117.354 115.700 0.006 0.000 2.488 55 S HA 0.016 4.486 4.470 0.000 0.000 0.278 55 S C 1.259 175.857 174.600 -0.003 0.000 1.259 55 S CA -0.063 58.138 58.200 0.002 0.000 1.061 55 S CB 0.518 63.722 63.200 0.006 0.000 0.910 55 S HN 0.586 nan 8.310 nan 0.000 0.491 56 E N 4.092 124.289 120.200 -0.005 0.000 2.118 56 E HA -0.208 4.142 4.350 0.000 0.000 0.195 56 E C 1.045 177.640 176.600 -0.008 0.000 0.992 56 E CA 1.330 57.724 56.400 -0.009 0.000 0.804 56 E CB -0.192 29.502 29.700 -0.009 0.000 0.741 56 E HN 0.737 nan 8.360 nan 0.000 0.458 57 E N 1.177 121.374 120.200 -0.005 0.000 2.152 57 E HA -0.095 4.255 4.350 0.000 0.000 0.192 57 E C 2.120 178.718 176.600 -0.003 0.000 0.983 57 E CA 0.708 57.105 56.400 -0.004 0.000 0.818 57 E CB -0.263 29.436 29.700 -0.002 0.000 0.758 57 E HN 0.391 nan 8.360 nan 0.000 0.467 58 R N 0.649 121.148 120.500 -0.001 0.000 2.119 58 R HA 0.106 4.446 4.340 0.000 0.000 0.222 58 R C 2.453 178.750 176.300 -0.005 0.000 1.088 58 R CA 0.444 56.545 56.100 0.001 0.000 0.984 58 R CB -0.074 30.231 30.300 0.008 0.000 0.884 58 R HN 0.093 nan 8.270 nan 0.000 0.447 59 R N 0.834 121.327 120.500 -0.011 0.000 2.092 59 R HA -0.110 4.230 4.340 0.000 0.000 0.231 59 R C 1.910 178.197 176.300 -0.022 0.000 1.119 59 R CA 1.159 57.246 56.100 -0.022 0.000 0.970 59 R CB -0.088 30.194 30.300 -0.031 0.000 0.864 59 R HN 0.340 nan 8.270 nan 0.000 0.440 60 E N 0.049 120.239 120.200 -0.016 0.000 2.204 60 E HA -0.206 4.144 4.350 0.000 0.000 0.195 60 E C 1.962 178.555 176.600 -0.012 0.000 0.990 60 E CA 0.899 57.290 56.400 -0.014 0.000 0.821 60 E CB 0.065 29.758 29.700 -0.011 0.000 0.750 60 E HN 0.083 nan 8.360 nan 0.000 0.477 61 R N 0.591 121.086 120.500 -0.009 0.000 2.173 61 R HA 0.060 4.400 4.340 0.000 0.000 0.208 61 R C 1.859 178.154 176.300 -0.008 0.000 1.035 61 R CA 0.472 56.567 56.100 -0.007 0.000 1.004 61 R CB 0.024 30.322 30.300 -0.004 0.000 0.917 61 R HN 0.085 nan 8.270 nan 0.000 0.462 62 I N 0.183 120.747 120.570 -0.010 0.000 2.163 62 I HA -0.209 3.961 4.170 0.000 0.000 0.240 62 I C 1.959 178.068 176.117 -0.014 0.000 1.081 62 I CA 0.886 62.180 61.300 -0.011 0.000 1.353 62 I CB -0.339 37.651 38.000 -0.017 0.000 1.054 62 I HN 0.179 nan 8.210 nan 0.000 0.407 63 L N 0.156 121.367 121.223 -0.019 0.000 2.093 63 L HA -0.150 4.190 4.340 0.000 0.000 0.208 63 L C 2.571 179.433 176.870 -0.013 0.000 1.085 63 L CA 1.636 56.464 54.840 -0.019 0.000 0.755 63 L CB -0.541 41.503 42.059 -0.025 0.000 0.904 63 L HN 0.067 nan 8.230 nan 0.000 0.435 64 S N -0.138 115.555 115.700 -0.012 0.000 2.374 64 S HA -0.202 4.268 4.470 0.000 0.000 0.227 64 S C 1.777 176.372 174.600 -0.007 0.000 1.037 64 S CA 1.738 59.932 58.200 -0.009 0.000 1.024 64 S CB -0.355 62.840 63.200 -0.008 0.000 0.861 64 S HN 0.607 nan 8.310 nan 0.000 0.456 65 N N 0.950 119.646 118.700 -0.007 0.000 2.376 65 N HA 0.170 4.910 4.740 0.000 0.000 0.177 65 N C 1.652 177.161 175.510 -0.003 0.000 1.024 65 N CA 0.955 54.002 53.050 -0.005 0.000 0.893 65 N CB -0.545 37.940 38.487 -0.005 0.000 0.980 65 N HN 0.394 nan 8.380 nan 0.000 0.439 66 A N 1.150 123.968 122.820 -0.003 0.000 1.898 66 A HA -0.045 4.275 4.320 0.000 0.000 0.216 66 A C 2.245 179.829 177.584 0.000 0.000 1.181 66 A CA 0.779 52.817 52.037 0.001 0.000 0.620 66 A CB -0.608 18.392 19.000 -0.000 0.000 0.819 66 A HN 0.177 nan 8.150 nan 0.000 0.442 67 I N 0.328 120.896 120.570 -0.003 0.000 2.091 67 I HA -0.305 3.865 4.170 0.000 0.000 0.239 67 I C 1.552 177.667 176.117 -0.004 0.000 1.061 67 I CA 1.582 62.880 61.300 -0.004 0.000 1.317 67 I CB -0.570 37.427 38.000 -0.006 0.000 1.031 67 I HN 0.283 nan 8.210 nan 0.000 0.401 68 N N 0.805 119.502 118.700 -0.005 0.000 2.635 68 N HA -0.066 4.674 4.740 0.000 0.000 0.191 68 N C 0.982 176.489 175.510 -0.005 0.000 1.155 68 N CA 0.892 53.939 53.050 -0.005 0.000 0.927 68 N CB -0.165 38.319 38.487 -0.006 0.000 0.976 68 N HN 0.409 nan 8.380 nan 0.000 0.448 69 L N -1.185 120.036 121.223 -0.003 0.000 3.066 69 L HA 0.290 4.630 4.340 0.000 0.000 0.265 69 L C 0.997 177.866 176.870 -0.001 0.000 1.232 69 L CA -0.330 54.508 54.840 -0.003 0.000 1.031 69 L CB 0.096 42.155 42.059 -0.000 0.000 1.379 69 L HN 0.074 nan 8.230 nan 0.000 0.563 70 G N 0.692 109.491 108.800 -0.002 0.000 2.244 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 70 G C 0.514 175.416 174.900 0.002 0.000 1.002 70 G CA 0.687 45.786 45.100 -0.001 0.000 0.740 70 G HN 0.268 nan 8.290 nan 0.000 0.516 71 V N 0.761 120.679 119.914 0.006 0.000 3.039 71 V HA 0.194 4.314 4.120 0.000 0.000 0.369 71 V C 1.869 177.971 176.094 0.013 0.000 1.344 71 V CA 0.873 63.182 62.300 0.015 0.000 1.270 71 V CB 0.098 31.936 31.823 0.025 0.000 1.284 71 V HN 0.550 nan 8.190 nan 0.000 0.518 72 S N 1.173 116.876 115.700 0.006 0.000 2.428 72 S HA -0.131 4.339 4.470 0.000 0.000 0.230 72 S C 1.273 175.875 174.600 0.003 0.000 1.014 72 S CA 1.074 59.275 58.200 0.002 0.000 0.957 72 S CB -0.252 62.947 63.200 -0.002 0.000 0.784 72 S HN 0.761 nan 8.310 nan 0.000 0.499 73 D N 0.882 121.287 120.400 0.008 0.000 2.388 73 D HA 0.106 4.746 4.640 0.000 0.000 0.221 73 D C 0.909 177.220 176.300 0.018 0.000 1.133 73 D CA -0.304 53.702 54.000 0.009 0.000 0.831 73 D CB -0.187 40.618 40.800 0.008 0.000 0.962 73 D HN 0.467 nan 8.370 nan 0.000 0.502 74 R N -0.348 120.167 120.500 0.025 0.000 2.527 74 R HA 0.375 4.715 4.340 0.000 0.000 0.402 74 R C -0.277 176.051 176.300 0.046 0.000 0.933 74 R CA -0.343 55.783 56.100 0.043 0.000 1.171 74 R CB 0.995 31.330 30.300 0.058 0.000 1.612 74 R HN 0.129 nan 8.270 nan 0.000 0.546 75 I N 1.304 121.886 120.570 0.019 0.000 2.465 75 I HA 0.568 4.738 4.170 0.000 0.000 0.291 75 I C -1.041 175.056 176.117 -0.033 0.000 1.014 75 I CA -0.883 60.415 61.300 -0.003 0.000 1.093 75 I CB 1.765 39.761 38.000 -0.006 0.000 1.267 75 I HN 0.076 nan 8.210 nan 0.000 0.431 76 A N 6.854 129.633 122.820 -0.068 0.000 2.317 76 A HA 0.704 5.024 4.320 0.000 0.000 0.327 76 A C -1.052 176.429 177.584 -0.172 0.000 1.178 76 A CA -0.475 51.497 52.037 -0.109 0.000 0.817 76 A CB 1.297 20.224 19.000 -0.122 0.000 1.189 76 A HN 0.453 nan 8.150 nan 0.000 0.489 77 V N 4.415 124.236 119.914 -0.156 0.000 2.294 77 V HA 0.253 4.373 4.120 0.000 0.000 0.272 77 V C -0.104 175.863 176.094 -0.210 0.000 1.027 77 V CA -0.632 61.560 62.300 -0.179 0.000 0.823 77 V CB 0.338 32.098 31.823 -0.106 0.000 1.030 77 V HN 0.954 nan 8.190 nan 0.000 0.457 78 Q N 2.657 122.245 119.800 -0.353 0.000 2.173 78 Q HA 0.527 4.867 4.340 0.000 0.000 0.186 78 Q C -0.121 175.777 176.000 -0.170 0.000 1.018 78 Q CA -0.542 55.073 55.803 -0.314 0.000 1.064 78 Q CB 1.278 29.687 28.738 -0.547 0.000 1.130 78 Q HN 0.705 nan 8.270 nan 0.000 0.553 79 Q N -0.542 119.223 119.800 -0.057 0.000 2.270 79 Q HA 0.498 4.838 4.340 0.000 0.000 0.167 79 Q C 0.163 176.244 176.000 0.136 0.000 1.023 79 Q CA -0.659 55.156 55.803 0.020 0.000 1.070 79 Q CB 0.067 28.807 28.738 0.003 0.000 1.504 79 Q HN 0.705 nan 8.270 nan 0.000 0.536 80 G N -0.335 108.501 108.800 0.060 0.000 2.378 80 G HA2 0.395 4.355 3.960 0.000 0.000 0.255 80 G HA3 0.395 4.355 3.960 0.000 0.000 0.255 80 G C -0.543 174.272 174.900 -0.143 0.000 1.270 80 G CA -0.095 45.016 45.100 0.017 0.000 0.876 80 G HN 0.539 nan 8.290 nan 0.000 0.521 81 A N 3.708 126.294 122.820 -0.390 0.000 2.346 81 A HA 0.587 4.907 4.320 0.000 0.000 0.252 81 A C -0.857 176.371 177.584 -0.594 0.000 1.089 81 A CA -0.992 50.400 52.037 -1.075 0.000 0.797 81 A CB 0.642 18.439 19.000 -2.006 0.000 1.047 81 A HN 0.496 nan 8.150 nan 0.000 0.494 82 P HA 0.012 nan 4.420 nan 0.000 0.231 82 P C 1.476 178.180 177.300 -0.994 0.000 1.168 82 P CA 0.520 62.955 63.100 -1.108 0.000 0.779 82 P CB 0.092 31.564 31.700 -0.382 0.000 0.844 83 R N 1.114 121.306 120.500 -0.513 0.000 2.080 83 R HA -0.123 4.217 4.340 0.000 0.000 0.236 83 R C 1.969 178.132 176.300 -0.228 0.000 1.137 83 R CA 1.929 57.865 56.100 -0.273 0.000 0.943 83 R CB -1.062 29.146 30.300 -0.154 0.000 0.846 83 R HN 0.066 nan 8.270 nan 0.000 0.431 84 A N -0.028 122.651 122.820 -0.235 0.000 2.216 84 A HA -0.060 4.260 4.320 0.000 0.000 0.214 84 A C 1.494 179.271 177.584 0.323 0.000 1.160 84 A CA 0.658 52.746 52.037 0.084 0.000 0.725 84 A CB -0.584 18.597 19.000 0.302 0.000 0.784 84 A HN 0.378 nan 8.150 nan 0.000 0.472 85 F N 0.483 120.369 119.950 -0.106 0.000 2.146 85 F HA -0.093 4.434 4.527 0.000 0.000 0.298 85 F C 1.783 177.620 175.800 0.062 0.000 1.096 85 F CA 0.659 58.579 58.000 -0.133 0.000 1.275 85 F CB -1.077 37.845 39.000 -0.131 0.000 1.008 85 F HN 0.220 nan 8.300 nan 0.000 0.480 86 D N -0.275 120.249 120.400 0.205 0.000 2.354 86 D HA -0.145 4.495 4.640 0.000 0.000 0.216 86 D C 1.254 177.627 176.300 0.121 0.000 0.970 86 D CA 1.066 55.152 54.000 0.143 0.000 0.905 86 D CB -0.161 40.682 40.800 0.073 0.000 0.903 86 D HN 0.245 nan 8.370 nan 0.000 0.508 87 D N -0.683 119.794 120.400 0.127 0.000 2.469 87 D HA 0.046 4.686 4.640 0.000 0.000 0.213 87 D C -0.623 175.735 176.300 0.097 0.000 1.135 87 D CA 0.054 54.107 54.000 0.089 0.000 0.834 87 D CB 1.053 41.885 40.800 0.052 0.000 1.009 87 D HN -0.144 nan 8.370 nan 0.000 0.507 88 V N 2.584 122.593 119.914 0.158 0.000 2.328 88 V HA 0.260 4.380 4.120 0.000 0.000 0.278 88 V C -1.393 174.851 176.094 0.249 0.000 1.021 88 V CA -1.124 61.281 62.300 0.174 0.000 0.838 88 V CB 1.616 33.534 31.823 0.158 0.000 0.999 88 V HN -0.068 nan 8.190 nan 0.000 0.447 89 P HA 0.039 nan 4.420 nan 0.000 0.217 89 P C 0.101 177.478 177.300 0.130 0.000 1.154 89 P CA 0.747 63.926 63.100 0.131 0.000 0.841 89 P CB 0.302 32.053 31.700 0.084 0.000 0.788 90 D N 0.169 120.654 120.400 0.142 0.000 2.210 90 D HA 0.136 4.776 4.640 0.000 0.000 0.249 90 D C -0.054 176.280 176.300 0.057 0.000 1.078 90 D CA -0.276 53.774 54.000 0.082 0.000 0.875 90 D CB 0.154 40.998 40.800 0.073 0.000 1.175 90 D HN 0.016 nan 8.370 nan 0.000 0.440 91 N N 2.548 121.203 118.700 -0.075 0.000 2.483 91 N HA 0.110 4.850 4.740 0.000 0.000 0.264 91 N C -2.105 173.171 175.510 -0.391 0.000 1.197 91 N CA -0.988 51.899 53.050 -0.272 0.000 0.927 91 N CB 0.719 39.049 38.487 -0.262 0.000 1.065 91 N HN 0.197 nan 8.380 nan 0.000 0.461 92 P HA -0.040 nan 4.420 nan 0.000 0.269 92 P C -0.462 176.559 177.300 -0.465 0.000 1.215 92 P CA 0.086 62.669 63.100 -0.862 0.000 0.780 92 P CB 1.245 31.926 31.700 -1.699 0.000 0.898 93 D N -0.140 120.111 120.400 -0.249 0.000 2.259 93 D HA 0.065 4.705 4.640 0.000 0.000 0.216 93 D C 0.387 176.627 176.300 -0.099 0.000 0.961 93 D CA 1.167 55.094 54.000 -0.120 0.000 0.878 93 D CB 0.578 41.392 40.800 0.024 0.000 1.009 93 D HN 0.150 nan 8.370 nan 0.000 0.490 94 V N 1.116 120.985 119.914 -0.075 0.000 2.962 94 V HA 0.494 4.614 4.120 0.000 0.000 0.313 94 V C -0.259 175.753 176.094 -0.136 0.000 1.099 94 V CA -0.820 61.455 62.300 -0.041 0.000 0.971 94 V CB 2.737 34.664 31.823 0.173 0.000 1.028 94 V HN -0.112 nan 8.190 nan 0.000 0.430 95 I N 2.324 122.854 120.570 -0.066 0.000 2.785 95 I HA 0.603 4.773 4.170 0.000 0.000 0.302 95 I C -1.396 174.789 176.117 0.112 0.000 1.069 95 I CA -0.530 60.777 61.300 0.012 0.000 1.045 95 I CB 2.414 40.415 38.000 0.001 0.000 1.236 95 I HN 0.659 nan 8.210 nan 0.000 0.429 96 F N 6.057 126.019 119.950 0.021 0.000 2.539 96 F HA 0.689 5.216 4.527 0.000 0.000 0.318 96 F C -1.439 174.424 175.800 0.104 0.000 1.135 96 F CA -0.469 57.566 58.000 0.058 0.000 0.915 96 F CB 1.127 40.149 39.000 0.037 0.000 1.176 96 F HN 0.165 nan 8.300 nan 0.000 0.440 97 I N 5.640 125.813 120.570 -0.660 0.000 2.406 97 I HA 0.613 4.783 4.170 0.000 0.000 0.290 97 I C 0.346 175.985 176.117 -0.797 0.000 0.999 97 I CA -0.602 60.428 61.300 -0.450 0.000 1.124 97 I CB 1.651 39.587 38.000 -0.106 0.000 1.289 97 I HN 0.774 nan 8.210 nan 0.000 0.441 101 L N 1.339 122.582 121.223 0.034 0.000 2.351 101 L HA 0.114 4.454 4.340 0.000 0.000 0.220 101 L C 1.747 178.628 176.870 0.018 0.000 1.127 101 L CA 2.666 57.519 54.840 0.021 0.000 0.786 101 L CB -0.209 41.846 42.059 -0.006 0.000 0.914 101 L HN 0.296 nan 8.230 nan 0.000 0.443 102 T N -2.784 111.780 114.554 0.018 0.000 3.393 102 T HA 0.567 4.917 4.350 0.000 0.000 0.298 102 T C 0.529 175.241 174.700 0.021 0.000 1.004 102 T CA 0.032 62.136 62.100 0.007 0.000 0.956 102 T CB -0.269 68.590 68.868 -0.015 0.000 1.182 102 T HN 0.311 nan 8.240 nan 0.000 0.497 103 A N 2.729 125.569 122.820 0.034 0.000 2.531 103 A HA 0.485 4.805 4.320 0.000 0.000 0.236 103 A C -2.196 175.408 177.584 0.032 0.000 1.062 103 A CA -0.961 51.092 52.037 0.026 0.000 0.760 103 A CB -0.442 18.570 19.000 0.020 0.000 0.995 103 A HN 0.199 nan 8.150 nan 0.000 0.501 104 P HA 0.250 nan 4.420 nan 0.000 0.259 104 P C 1.020 178.338 177.300 0.030 0.000 1.211 104 P CA 1.853 64.968 63.100 0.024 0.000 0.810 104 P CB 0.243 31.950 31.700 0.011 0.000 0.815 105 G N 1.747 110.586 108.800 0.064 0.000 2.284 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 105 G C 1.073 176.042 174.900 0.116 0.000 1.009 105 G CA 0.080 45.226 45.100 0.077 0.000 0.625 105 G HN 0.332 nan 8.290 nan 0.000 0.501 106 V N 1.001 120.979 119.914 0.106 0.000 2.282 106 V HA -0.145 3.975 4.120 0.000 0.000 0.249 106 V C 2.212 178.487 176.094 0.301 0.000 1.057 106 V CA 2.824 65.215 62.300 0.151 0.000 1.032 106 V CB -0.769 31.129 31.823 0.125 0.000 0.645 106 V HN 0.525 nan 8.190 nan 0.000 0.447 107 F N 1.204 121.240 119.950 0.143 0.000 2.053 107 F HA -0.005 4.522 4.527 0.000 0.000 0.292 107 F C 2.379 178.294 175.800 0.191 0.000 1.125 107 F CA 1.543 59.629 58.000 0.144 0.000 1.193 107 F CB -0.699 38.339 39.000 0.063 0.000 0.996 107 F HN 0.047 nan 8.300 nan 0.000 0.470 108 A N 0.890 123.891 122.820 0.302 0.000 1.903 108 A HA -0.215 4.106 4.320 0.000 0.000 0.219 108 A C 2.397 180.053 177.584 0.120 0.000 1.191 108 A CA 2.449 54.607 52.037 0.202 0.000 0.638 108 A CB -1.744 17.414 19.000 0.263 0.000 0.823 108 A HN 0.627 nan 8.150 nan 0.000 0.451 109 A N -0.202 122.723 122.820 0.175 0.000 1.834 109 A HA 0.073 4.393 4.320 0.000 0.000 0.216 109 A C 2.608 180.311 177.584 0.198 0.000 1.203 109 A CA 2.888 55.074 52.037 0.248 0.000 0.621 109 A CB -1.483 17.718 19.000 0.335 0.000 0.841 109 A HN 1.411 nan 8.150 nan 0.000 0.446 110 A N -1.673 121.282 122.820 0.224 0.000 1.954 110 A HA -0.294 4.026 4.320 0.000 0.000 0.222 110 A C 2.160 179.593 177.584 -0.251 0.000 1.199 110 A CA 1.904 53.812 52.037 -0.215 0.000 0.657 110 A CB -1.134 17.803 19.000 -0.104 0.000 0.823 110 A HN 0.896 nan 8.150 nan 0.000 0.463 111 W N 1.363 122.338 121.300 -0.542 0.000 2.409 111 W HA -0.177 4.483 4.660 0.000 0.000 0.299 111 W C 2.247 178.530 176.519 -0.394 0.000 1.203 111 W CA 1.782 58.733 57.345 -0.657 0.000 1.298 111 W CB -0.116 28.724 29.460 -1.032 0.000 1.127 111 W HN 0.536 nan 8.180 nan 0.000 0.528 112 K N 0.458 120.735 120.400 -0.204 0.000 2.286 112 K HA -0.208 4.112 4.320 0.000 0.000 0.203 112 K C 1.494 177.901 176.600 -0.320 0.000 1.045 112 K CA 1.235 57.389 56.287 -0.222 0.000 0.935 112 K CB -0.488 31.987 32.500 -0.042 0.000 0.737 112 K HN 0.048 nan 8.250 nan 0.000 0.460 113 R N 0.486 120.770 120.500 -0.360 0.000 2.276 113 R HA 0.176 4.516 4.340 0.000 0.000 0.196 113 R C 0.289 176.265 176.300 -0.540 0.000 0.961 113 R CA 0.078 55.938 56.100 -0.400 0.000 1.024 113 R CB -0.365 29.672 30.300 -0.438 0.000 0.940 113 R HN 0.155 nan 8.270 nan 0.000 0.480 114 L N 2.027 122.863 121.223 -0.645 0.000 2.349 114 L HA 0.250 4.590 4.340 0.000 0.000 0.275 114 L C -2.047 174.489 176.870 -0.557 0.000 1.115 114 L CA -1.431 53.015 54.840 -0.656 0.000 0.820 114 L CB 0.336 41.904 42.059 -0.818 0.000 1.135 114 L HN -0.158 nan 8.230 nan 0.000 0.445 115 P HA 0.200 nan 4.420 nan 0.000 0.278 115 P C -0.833 176.298 177.300 -0.283 0.000 1.258 115 P CA -0.638 62.281 63.100 -0.303 0.000 0.811 115 P CB 0.624 32.189 31.700 -0.225 0.000 1.063 116 V N 0.817 120.611 119.914 -0.200 0.000 2.814 116 V HA 0.117 4.237 4.120 0.000 0.000 0.307 116 V C 1.615 177.641 176.094 -0.112 0.000 1.089 116 V CA 1.257 63.475 62.300 -0.136 0.000 1.212 116 V CB -1.034 30.739 31.823 -0.084 0.000 0.912 116 V HN 1.001 nan 8.190 nan 0.000 0.497 117 G N 3.277 112.030 108.800 -0.078 0.000 2.390 117 G HA2 -0.126 3.834 3.960 0.000 0.000 0.299 117 G HA3 -0.126 3.834 3.960 0.000 0.000 0.299 117 G C 0.452 175.305 174.900 -0.078 0.000 1.002 117 G CA 0.275 45.342 45.100 -0.055 0.000 0.979 117 G HN 1.470 nan 8.290 nan 0.000 0.513 118 G N -1.244 107.480 108.800 -0.126 0.000 2.491 118 G HA2 0.724 4.684 3.960 0.000 0.000 0.327 118 G HA3 0.724 4.684 3.960 0.000 0.000 0.327 118 G C -0.183 174.655 174.900 -0.104 0.000 1.189 118 G CA -1.152 43.868 45.100 -0.134 0.000 0.956 118 G HN 0.487 nan 8.290 nan 0.000 0.491 119 R N -0.560 119.893 120.500 -0.078 0.000 2.494 119 R HA 0.551 4.891 4.340 0.000 0.000 0.305 119 R C -1.201 175.073 176.300 -0.043 0.000 0.959 119 R CA -0.592 55.482 56.100 -0.043 0.000 0.864 119 R CB 2.243 32.549 30.300 0.010 0.000 1.159 119 R HN 0.375 nan 8.270 nan 0.000 0.446 120 L N 3.285 124.467 121.223 -0.069 0.000 2.381 120 L HA 0.558 4.898 4.340 0.000 0.000 0.274 120 L C -1.345 175.451 176.870 -0.124 0.000 0.988 120 L CA -0.931 53.876 54.840 -0.056 0.000 0.824 120 L CB 1.979 44.041 42.059 0.004 0.000 1.263 120 L HN 0.366 nan 8.230 nan 0.000 0.410 121 V N 3.985 123.901 119.914 0.005 0.000 2.417 121 V HA 0.850 4.970 4.120 0.000 0.000 0.291 121 V C 0.151 176.202 176.094 -0.073 0.000 1.024 121 V CA -0.397 61.927 62.300 0.040 0.000 0.861 121 V CB 1.091 33.053 31.823 0.232 0.000 0.985 121 V HN 0.842 nan 8.190 nan 0.000 0.436 122 A N 4.124 126.915 122.820 -0.049 0.000 2.380 122 A HA 0.914 5.234 4.320 0.000 0.000 0.315 122 A C -0.671 176.883 177.584 -0.051 0.000 1.101 122 A CA -0.729 51.204 52.037 -0.173 0.000 0.771 122 A CB 1.464 20.493 19.000 0.047 0.000 1.287 122 A HN 0.711 nan 8.150 nan 0.000 0.436 123 N N -0.488 118.140 118.700 -0.119 0.000 2.269 123 N HA 0.769 5.509 4.740 0.000 0.000 0.304 123 N C -0.816 174.734 175.510 0.066 0.000 1.072 123 N CA 0.049 53.145 53.050 0.076 0.000 0.802 123 N CB 2.005 40.605 38.487 0.188 0.000 1.348 123 N HN 0.960 nan 8.380 nan 0.000 0.484 124 A N 0.466 123.357 122.820 0.118 0.000 2.454 124 A HA 0.710 5.030 4.320 0.000 0.000 0.302 124 A C -0.177 177.501 177.584 0.157 0.000 1.079 124 A CA -0.541 51.553 52.037 0.094 0.000 0.731 124 A CB 1.526 20.547 19.000 0.035 0.000 1.299 124 A HN 0.494 nan 8.150 nan 0.000 0.413 125 V N 0.727 120.716 119.914 0.124 0.000 3.400 125 V HA 0.270 4.390 4.120 0.000 0.000 0.281 125 V C 0.305 176.465 176.094 0.111 0.000 1.617 125 V CA 1.587 63.973 62.300 0.143 0.000 1.044 125 V CB 0.011 31.906 31.823 0.120 0.000 0.858 125 V HN 1.425 nan 8.190 nan 0.000 0.425 126 T N -3.801 110.795 114.554 0.069 0.000 2.888 126 T HA 0.520 4.870 4.350 0.000 0.000 0.288 126 T C 0.718 175.419 174.700 0.000 0.000 1.063 126 T CA 0.251 62.374 62.100 0.039 0.000 1.010 126 T CB 1.637 70.520 68.868 0.024 0.000 1.214 126 T HN -0.210 nan 8.240 nan 0.000 0.533 127 V N 0.934 120.842 119.914 -0.010 0.000 2.323 127 V HA -0.063 4.057 4.120 0.000 0.000 0.244 127 V C 2.676 178.744 176.094 -0.044 0.000 1.041 127 V CA 1.961 64.238 62.300 -0.039 0.000 1.025 127 V CB -0.985 30.823 31.823 -0.026 0.000 0.656 127 V HN 0.922 nan 8.190 nan 0.000 0.451 128 E N 0.577 120.759 120.200 -0.030 0.000 2.065 128 E HA -0.209 4.141 4.350 0.000 0.000 0.201 128 E C 2.412 178.982 176.600 -0.050 0.000 1.016 128 E CA 1.998 58.377 56.400 -0.035 0.000 0.818 128 E CB -0.614 29.072 29.700 -0.024 0.000 0.749 128 E HN 0.521 nan 8.360 nan 0.000 0.453 129 S N 0.337 116.010 115.700 -0.045 0.000 2.359 129 S HA -0.227 4.243 4.470 0.000 0.000 0.224 129 S C 1.910 176.446 174.600 -0.106 0.000 1.035 129 S CA 1.343 59.505 58.200 -0.062 0.000 1.018 129 S CB -0.316 62.868 63.200 -0.027 0.000 0.876 129 S HN 0.365 nan 8.310 nan 0.000 0.448 130 E N 1.413 121.542 120.200 -0.119 0.000 2.118 130 E HA -0.183 4.167 4.350 0.000 0.000 0.195 130 E C 0.666 177.218 176.600 -0.080 0.000 0.992 130 E CA 0.825 57.098 56.400 -0.212 0.000 0.804 130 E CB -0.002 29.471 29.700 -0.378 0.000 0.741 130 E HN 0.636 nan 8.360 nan 0.000 0.458 134 W N 1.268 122.299 121.300 -0.449 0.000 2.584 134 W HA 0.138 4.798 4.660 0.000 0.000 0.264 134 W C 2.299 178.600 176.519 -0.364 0.000 1.264 134 W CA 1.065 58.191 57.345 -0.366 0.000 1.306 134 W CB 0.243 29.555 29.460 -0.247 0.000 1.110 134 W HN 0.214 nan 8.180 nan 0.000 0.606 135 A N -0.406 122.300 122.820 -0.189 0.000 1.924 135 A HA 0.012 4.332 4.320 0.000 0.000 0.211 135 A C 1.785 179.158 177.584 -0.351 0.000 1.198 135 A CA 0.654 52.562 52.037 -0.215 0.000 0.657 135 A CB -0.747 18.139 19.000 -0.190 0.000 0.852 135 A HN 0.187 nan 8.150 nan 0.000 0.454 136 L N -0.728 120.179 121.223 -0.526 0.000 2.201 136 L HA -0.067 4.273 4.340 0.000 0.000 0.212 136 L C 2.642 179.128 176.870 -0.641 0.000 1.105 136 L CA 1.013 55.501 54.840 -0.587 0.000 0.775 136 L CB -0.477 41.113 42.059 -0.781 0.000 0.913 136 L HN 0.382 nan 8.230 nan 0.000 0.440 137 R N 0.652 120.608 120.500 -0.906 0.000 2.105 137 R HA -0.153 4.188 4.340 0.000 0.000 0.239 137 R C 1.844 178.091 176.300 -0.088 0.000 1.135 137 R CA 1.167 56.987 56.100 -0.467 0.000 0.967 137 R CB 0.135 30.136 30.300 -0.498 0.000 0.861 137 R HN 0.190 nan 8.270 nan 0.000 0.442 138 K N 0.101 120.400 120.400 -0.170 0.000 2.418 138 K HA -0.011 4.309 4.320 0.000 0.000 0.195 138 K C 1.767 178.262 176.600 -0.175 0.000 1.035 138 K CA 0.703 56.927 56.287 -0.105 0.000 1.003 138 K CB 0.156 32.597 32.500 -0.099 0.000 0.793 138 K HN 0.343 nan 8.250 nan 0.000 0.494 139 Q N -0.753 118.828 119.800 -0.365 0.000 1.990 139 Q HA 0.086 4.426 4.340 0.000 0.000 0.195 139 Q C 0.865 176.645 176.000 -0.366 0.000 0.977 139 Q CA 1.125 56.567 55.803 -0.603 0.000 0.828 139 Q CB 0.110 27.997 28.738 -1.420 0.000 0.896 139 Q HN 0.215 nan 8.270 nan 0.000 0.447 140 F N -0.338 119.723 119.950 0.185 0.000 2.693 140 F HA 0.350 4.877 4.527 0.000 0.000 0.303 140 F C 1.174 177.145 175.800 0.285 0.000 1.097 140 F CA 0.383 58.549 58.000 0.276 0.000 1.330 140 F CB 0.257 39.454 39.000 0.328 0.000 1.067 140 F HN 0.247 nan 8.300 nan 0.000 0.565 141 G N 0.307 109.323 108.800 0.360 0.000 2.496 141 G HA2 0.221 4.181 3.960 0.000 0.000 0.243 141 G HA3 0.221 4.181 3.960 0.000 0.000 0.243 141 G C 0.490 175.650 174.900 0.434 0.000 1.176 141 G CA -0.278 45.007 45.100 0.308 0.000 0.940 141 G HN 1.218 nan 8.290 nan 0.000 0.573 142 G N -2.381 106.596 108.800 0.295 0.000 2.752 142 G HA2 0.379 4.339 3.960 0.000 0.000 0.234 142 G HA3 0.379 4.339 3.960 0.000 0.000 0.234 142 G C 0.031 175.146 174.900 0.357 0.000 1.367 142 G CA 0.867 46.119 45.100 0.253 0.000 0.879 142 G HN 2.258 nan 8.290 nan 0.000 0.563 143 T N -0.113 114.632 114.554 0.319 0.000 2.956 143 T HA 0.575 4.925 4.350 0.000 0.000 0.312 143 T C -0.308 174.531 174.700 0.232 0.000 1.151 143 T CA -0.433 61.806 62.100 0.231 0.000 1.024 143 T CB 0.998 69.949 68.868 0.138 0.000 1.140 143 T HN 0.702 nan 8.240 nan 0.000 0.473 144 I N 3.489 124.101 120.570 0.070 0.000 2.389 144 I HA 0.506 4.676 4.170 0.000 0.000 0.288 144 I C 0.377 176.465 176.117 -0.047 0.000 0.999 144 I CA -0.647 60.599 61.300 -0.089 0.000 1.129 144 I CB 1.833 39.451 38.000 -0.637 0.000 1.288 144 I HN 0.685 nan 8.210 nan 0.000 0.444 145 S N 4.326 119.967 115.700 -0.099 0.000 2.751 145 S HA 0.860 5.330 4.470 0.000 0.000 0.310 145 S C -0.442 173.826 174.600 -0.554 0.000 1.128 145 S CA -0.585 57.478 58.200 -0.228 0.000 0.931 145 S CB 2.216 65.303 63.200 -0.189 0.000 1.177 145 S HN 0.664 nan 8.310 nan 0.000 0.530 146 S N -0.165 115.042 115.700 -0.822 0.000 2.541 146 S HA 0.756 5.226 4.470 0.000 0.000 0.271 146 S C -1.591 172.412 174.600 -0.995 0.000 1.133 146 S CA -0.962 56.622 58.200 -1.026 0.000 0.876 146 S CB 0.529 63.267 63.200 -0.771 0.000 1.105 146 S HN 0.657 nan 8.310 nan 0.000 0.470 147 F N 0.918 120.778 119.950 -0.149 0.000 2.477 147 F HA 0.777 5.304 4.527 0.000 0.000 0.335 147 F C 0.316 176.079 175.800 -0.062 0.000 1.130 147 F CA -0.880 57.076 58.000 -0.073 0.000 0.948 147 F CB 2.071 41.052 39.000 -0.032 0.000 1.154 147 F HN 0.915 nan 8.300 nan 0.000 0.439 148 A N 5.044 127.921 122.820 0.095 0.000 2.285 148 A HA 0.822 5.142 4.320 0.000 0.000 0.310 148 A C -0.828 176.770 177.584 0.024 0.000 1.266 148 A CA -0.495 51.572 52.037 0.049 0.000 0.832 148 A CB 0.294 19.304 19.000 0.017 0.000 1.163 148 A HN 0.785 nan 8.150 nan 0.000 0.499 149 I N 2.068 122.636 120.570 -0.003 0.000 2.378 149 I HA 0.380 4.550 4.170 0.000 0.000 0.291 149 I C 0.141 176.106 176.117 -0.253 0.000 0.992 149 I CA 0.085 61.319 61.300 -0.110 0.000 1.154 149 I CB 2.207 40.165 38.000 -0.069 0.000 1.315 149 I HN 0.565 nan 8.210 nan 0.000 0.448 150 S N 4.656 120.153 115.700 -0.338 0.000 2.607 150 S HA 0.646 5.116 4.470 0.000 0.000 0.303 150 S C -0.898 173.376 174.600 -0.543 0.000 1.086 150 S CA -0.797 57.193 58.200 -0.349 0.000 0.995 150 S CB 1.427 64.556 63.200 -0.119 0.000 1.084 150 S HN 0.477 nan 8.310 nan 0.000 0.507 151 H N 0.702 119.819 119.070 0.078 0.000 2.895 151 H HA 0.291 4.847 4.556 0.000 0.000 0.373 151 H C -0.679 174.704 175.328 0.091 0.000 1.174 151 H CA -0.889 55.207 56.048 0.080 0.000 1.144 151 H CB 1.032 30.843 29.762 0.082 0.000 1.793 151 H HN 0.722 nan 8.280 nan 0.000 0.551 152 E N 0.493 120.811 120.200 0.198 0.000 2.437 152 E HA 0.099 4.449 4.350 0.000 0.000 0.263 152 E C -0.523 176.189 176.600 0.187 0.000 1.030 152 E CA 0.221 56.715 56.400 0.158 0.000 0.934 152 E CB 0.760 30.526 29.700 0.110 0.000 0.943 152 E HN 0.588 nan 8.360 nan 0.000 0.444 153 H N 0.911 120.030 119.070 0.082 0.000 3.177 153 H HA 0.191 4.747 4.556 0.000 0.000 0.314 153 H C -1.290 174.079 175.328 0.068 0.000 1.059 153 H CA -0.665 55.426 56.048 0.073 0.000 1.515 153 H CB 1.132 30.938 29.762 0.074 0.000 1.672 153 H HN 0.492 nan 8.280 nan 0.000 0.514 154 T N 5.594 120.234 114.554 0.144 0.000 3.766 154 T HA 0.107 4.457 4.350 0.000 0.000 0.327 154 T C 0.207 175.009 174.700 0.171 0.000 1.595 154 T CA -0.500 61.682 62.100 0.137 0.000 1.204 154 T CB -0.420 68.476 68.868 0.047 0.000 1.245 154 T HN 0.341 nan 8.240 nan 0.000 0.875 155 V N 2.350 122.439 119.914 0.292 0.000 2.157 155 V HA 0.549 4.669 4.120 0.000 0.000 0.241 155 V C 1.370 177.562 176.094 0.162 0.000 1.349 155 V CA 0.112 62.555 62.300 0.238 0.000 1.319 155 V CB -1.541 30.413 31.823 0.218 0.000 1.421 155 V HN 1.025 nan 8.190 nan 0.000 0.501 156 G N 4.307 113.171 108.800 0.107 0.000 2.513 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 156 G C 0.711 175.614 174.900 0.007 0.000 1.176 156 G CA 0.011 45.152 45.100 0.068 0.000 0.967 156 G HN 1.083 nan 8.290 nan 0.000 0.587 157 S N -0.291 115.365 115.700 -0.074 0.000 2.607 157 S HA 0.426 4.896 4.470 0.000 0.000 0.224 157 S C 0.266 174.515 174.600 -0.586 0.000 0.969 157 S CA 1.055 59.045 58.200 -0.351 0.000 0.927 157 S CB -0.084 62.809 63.200 -0.511 0.000 0.772 157 S HN 0.725 nan 8.310 nan 0.000 0.533 158 F N 1.269 121.241 119.950 0.036 0.000 2.553 158 F HA 0.524 5.051 4.527 0.000 0.000 0.335 158 F C -0.176 175.656 175.800 0.054 0.000 1.148 158 F CA -1.607 56.415 58.000 0.037 0.000 0.963 158 F CB 0.916 39.934 39.000 0.029 0.000 1.217 158 F HN -0.065 nan 8.300 nan 0.000 0.441 159 I N 3.157 123.846 120.570 0.199 0.000 2.588 159 I HA 0.217 4.388 4.170 0.000 0.000 0.283 159 I C 0.788 177.006 176.117 0.168 0.000 1.119 159 I CA 0.226 61.624 61.300 0.164 0.000 1.419 159 I CB 0.813 38.881 38.000 0.113 0.000 1.394 159 I HN 0.690 nan 8.210 nan 0.000 0.562 163 P HA 0.156 nan 4.420 nan 0.000 0.271 163 P C -0.684 176.639 177.300 0.038 0.000 1.216 163 P CA -0.293 62.810 63.100 0.006 0.000 0.776 163 P CB 1.330 33.035 31.700 0.008 0.000 0.881 164 A N 3.766 126.608 122.820 0.037 0.000 2.252 164 A HA 0.458 4.778 4.320 0.000 0.000 0.305 164 A C 0.311 177.938 177.584 0.071 0.000 1.097 164 A CA -0.861 51.225 52.037 0.081 0.000 0.849 164 A CB 0.025 19.096 19.000 0.118 0.000 1.142 164 A HN 0.562 nan 8.150 nan 0.000 0.499 165 L N 1.335 122.609 121.223 0.085 0.000 2.485 165 L HA 0.166 4.506 4.340 0.000 0.000 0.275 165 L C -1.720 175.207 176.870 0.095 0.000 1.207 165 L CA -1.162 53.729 54.840 0.086 0.000 0.855 165 L CB 0.083 42.196 42.059 0.090 0.000 1.114 165 L HN 0.516 nan 8.230 nan 0.000 0.485 166 P HA 0.193 nan 4.420 nan 0.000 0.272 166 P C -1.173 176.190 177.300 0.104 0.000 1.254 166 P CA -0.311 62.831 63.100 0.069 0.000 0.795 166 P CB 0.675 32.401 31.700 0.044 0.000 1.022 167 V N 0.055 119.990 119.914 0.035 0.000 2.777 167 V HA 0.256 4.376 4.120 0.000 0.000 0.306 167 V C -0.910 175.142 176.094 -0.071 0.000 1.112 167 V CA -0.523 61.857 62.300 0.132 0.000 0.917 167 V CB 1.633 33.616 31.823 0.266 0.000 1.018 167 V HN 0.548 nan 8.190 nan 0.000 0.426 168 H N 2.514 121.624 119.070 0.066 0.000 2.472 168 H HA 0.716 5.272 4.556 0.000 0.000 0.338 168 H C -0.385 174.968 175.328 0.042 0.000 1.133 168 H CA -0.311 55.721 56.048 -0.027 0.000 1.216 168 H CB 1.665 31.377 29.762 -0.083 0.000 1.497 168 H HN 0.609 nan 8.280 nan 0.000 0.500 169 Q N 2.270 122.130 119.800 0.099 0.000 2.292 169 Q HA 0.218 4.558 4.340 0.000 0.000 0.270 169 Q C -1.615 174.497 176.000 0.185 0.000 1.024 169 Q CA -0.955 54.969 55.803 0.202 0.000 0.768 169 Q CB 1.712 30.682 28.738 0.387 0.000 1.250 169 Q HN 0.640 nan 8.270 nan 0.000 0.447 170 W N 3.690 124.964 121.300 -0.043 0.000 2.314 170 W HA 0.488 5.148 4.660 0.000 0.000 0.310 170 W C -0.973 175.557 176.519 0.017 0.000 1.075 170 W CA -0.440 56.861 57.345 -0.073 0.000 1.253 170 W CB 1.568 30.945 29.460 -0.138 0.000 1.238 170 W HN 0.437 nan 8.180 nan 0.000 0.440 171 T N 5.653 120.109 114.554 -0.163 0.000 2.829 171 T HA 0.717 5.067 4.350 0.000 0.000 0.280 171 T C -1.636 172.812 174.700 -0.420 0.000 0.999 171 T CA -0.464 61.488 62.100 -0.247 0.000 0.983 171 T CB 1.044 69.894 68.868 -0.031 0.000 0.968 171 T HN 0.372 nan 8.240 nan 0.000 0.446 172 V N 4.681 124.338 119.914 -0.428 0.000 3.188 172 V HA 0.814 4.934 4.120 0.000 0.000 0.305 172 V C -1.570 174.441 176.094 -0.139 0.000 1.232 172 V CA -0.554 61.540 62.300 -0.343 0.000 1.043 172 V CB 2.544 33.965 31.823 -0.670 0.000 1.068 172 V HN 0.765 nan 8.190 nan 0.000 0.439 173 V N 4.155 124.043 119.914 -0.044 0.000 2.487 173 V HA 0.495 4.615 4.120 0.000 0.000 0.298 173 V C 0.181 176.303 176.094 0.046 0.000 1.028 173 V CA -0.795 61.501 62.300 -0.007 0.000 0.860 173 V CB 1.478 33.303 31.823 0.004 0.000 0.991 173 V HN 0.979 nan 8.190 nan 0.000 0.427 174 K N 0.000 120.413 120.400 0.022 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.324 56.287 0.061 0.000 0.838 174 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543