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 3b6c_1_B DATA FIRST_RESID 29 DATA SEQUENCE APLTQDRIVV TALGILDAEG LDALSMRRLA QELKTGHASL YAHVGNRDEL DATA SEQUENCE LDLVFDIVLT EVEVPEPEPG RWAEQVKEMC RSLRRMFLAH RDLARIAIDR DATA SEQUENCE VPLGPNGMVG MERTMNLLRS GGLHDELAAY GGDLLSTFVT AEALEQSSRX DATA SEQUENCE XXXXXXXXXX GVFADQLHGY LKSLPATSFP NLVHLAGPIT SLDSDRRFEL DATA SEQUENCE GLEIIIAGLL AGAG 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.578 177.584 -0.010 0.000 1.274 29 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 29 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 30 P HA 0.642 nan 4.420 nan 0.000 0.298 30 P C -1.292 175.982 177.300 -0.044 0.000 1.341 30 P CA -0.653 62.437 63.100 -0.017 0.000 1.032 30 P CB 1.257 32.957 31.700 0.000 0.000 1.386 31 L N 1.948 123.125 121.223 -0.077 0.000 2.534 31 L HA 0.128 4.466 4.340 -0.003 0.000 0.271 31 L C 0.695 177.434 176.870 -0.218 0.000 1.178 31 L CA 0.685 55.415 54.840 -0.182 0.000 0.907 31 L CB 0.310 42.202 42.059 -0.278 0.000 1.164 31 L HN 0.725 nan 8.230 nan 0.000 0.482 32 T N -0.207 114.243 114.554 -0.173 0.000 2.942 32 T HA 0.183 4.531 4.350 -0.003 0.000 0.289 32 T C 0.544 175.175 174.700 -0.114 0.000 1.044 32 T CA -0.738 61.301 62.100 -0.101 0.000 1.023 32 T CB 2.085 70.944 68.868 -0.016 0.000 1.123 32 T HN 0.627 nan 8.240 nan 0.000 0.512 33 Q N 0.305 120.134 119.800 0.048 0.000 2.020 33 Q HA -0.209 4.129 4.340 -0.003 0.000 0.202 33 Q C 1.346 177.351 176.000 0.008 0.000 0.982 33 Q CA 2.036 57.876 55.803 0.062 0.000 0.838 33 Q CB -0.295 28.506 28.738 0.105 0.000 0.899 33 Q HN 0.767 nan 8.270 nan 0.000 0.423 34 D N -0.041 120.363 120.400 0.007 0.000 2.182 34 D HA -0.177 4.461 4.640 -0.003 0.000 0.201 34 D C 1.960 178.251 176.300 -0.014 0.000 0.986 34 D CA 0.866 54.864 54.000 -0.005 0.000 0.847 34 D CB -0.118 40.679 40.800 -0.004 0.000 0.942 34 D HN 0.276 nan 8.370 nan 0.000 0.467 35 R N 0.432 120.917 120.500 -0.025 0.000 2.090 35 R HA -0.014 4.324 4.340 -0.003 0.000 0.228 35 R C 2.462 178.742 176.300 -0.034 0.000 1.110 35 R CA 0.397 56.478 56.100 -0.031 0.000 0.973 35 R CB -0.055 30.219 30.300 -0.044 0.000 0.869 35 R HN 0.162 nan 8.270 nan 0.000 0.440 36 I N 0.212 120.754 120.570 -0.046 0.000 2.252 36 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 36 I C 2.105 178.215 176.117 -0.012 0.000 1.102 36 I CA 0.834 62.112 61.300 -0.036 0.000 1.385 36 I CB -0.010 37.964 38.000 -0.042 0.000 1.064 36 I HN -0.005 nan 8.210 nan 0.000 0.414 37 V N 0.141 120.050 119.914 -0.008 0.000 2.427 37 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 37 V C 2.388 178.482 176.094 -0.001 0.000 1.051 37 V CA 1.263 63.562 62.300 -0.001 0.000 1.048 37 V CB -0.301 31.520 31.823 -0.003 0.000 0.666 37 V HN 0.224 nan 8.190 nan 0.000 0.456 38 V N -0.062 119.850 119.914 -0.004 0.000 2.427 38 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 38 V C 2.575 178.673 176.094 0.007 0.000 1.051 38 V CA 2.554 64.856 62.300 0.002 0.000 1.048 38 V CB -0.798 31.024 31.823 -0.002 0.000 0.666 38 V HN 0.605 nan 8.190 nan 0.000 0.456 39 T N 0.336 114.891 114.554 0.001 0.000 2.737 39 T HA -0.136 4.212 4.350 -0.003 0.000 0.265 39 T C 2.057 176.764 174.700 0.011 0.000 1.038 39 T CA 1.616 63.718 62.100 0.003 0.000 1.144 39 T CB -0.388 68.478 68.868 -0.004 0.000 0.866 39 T HN 0.563 nan 8.240 nan 0.000 0.434 40 A N 1.096 123.923 122.820 0.011 0.000 1.933 40 A HA 0.004 4.322 4.320 -0.003 0.000 0.218 40 A C 2.220 179.819 177.584 0.025 0.000 1.175 40 A CA 1.188 53.236 52.037 0.018 0.000 0.628 40 A CB -0.694 18.317 19.000 0.018 0.000 0.814 40 A HN 0.410 nan 8.150 nan 0.000 0.444 41 L N 0.074 121.312 121.223 0.026 0.000 2.056 41 L HA 0.056 4.394 4.340 -0.003 0.000 0.207 41 L C 2.377 179.282 176.870 0.059 0.000 1.078 41 L CA 2.270 57.135 54.840 0.042 0.000 0.749 41 L CB -1.191 40.887 42.059 0.031 0.000 0.901 41 L HN 0.279 nan 8.230 nan 0.000 0.433 42 G N 0.426 109.251 108.800 0.041 0.000 2.469 42 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.219 42 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.219 42 G C 1.571 176.489 174.900 0.031 0.000 1.150 42 G CA 1.353 46.474 45.100 0.036 0.000 0.763 42 G HN 0.679 nan 8.290 nan 0.000 0.561 43 I N -2.080 118.506 120.570 0.027 0.000 3.059 43 I HA 0.277 4.445 4.170 -0.003 0.000 0.270 43 I C 2.267 178.401 176.117 0.028 0.000 1.238 43 I CA 0.550 61.863 61.300 0.022 0.000 1.478 43 I CB 0.038 38.048 38.000 0.016 0.000 1.097 43 I HN 0.088 nan 8.210 nan 0.000 0.455 44 L N 0.782 122.030 121.223 0.040 0.000 2.095 44 L HA -0.064 4.274 4.340 -0.003 0.000 0.204 44 L C 2.003 178.909 176.870 0.059 0.000 1.080 44 L CA 1.264 56.133 54.840 0.049 0.000 0.759 44 L CB -0.455 41.640 42.059 0.060 0.000 0.914 44 L HN 0.188 nan 8.230 nan 0.000 0.439 45 D N -0.277 120.168 120.400 0.075 0.000 2.178 45 D HA -0.151 4.487 4.640 -0.003 0.000 0.201 45 D C 2.003 178.317 176.300 0.024 0.000 0.980 45 D CA 1.350 55.386 54.000 0.061 0.000 0.842 45 D CB 0.125 40.959 40.800 0.056 0.000 0.948 45 D HN 0.384 nan 8.370 nan 0.000 0.472 46 A N -0.064 122.769 122.820 0.021 0.000 1.956 46 A HA 0.047 4.365 4.320 -0.003 0.000 0.212 46 A C 1.545 179.133 177.584 0.007 0.000 1.188 46 A CA 0.634 52.676 52.037 0.009 0.000 0.675 46 A CB 0.267 19.271 19.000 0.008 0.000 0.845 46 A HN 0.140 nan 8.150 nan 0.000 0.455 47 E N -1.853 118.354 120.200 0.012 0.000 2.712 47 E HA 0.380 4.728 4.350 -0.003 0.000 0.221 47 E C 0.560 177.166 176.600 0.009 0.000 0.943 47 E CA 0.091 56.495 56.400 0.008 0.000 1.259 47 E CB 0.953 30.657 29.700 0.007 0.000 1.167 47 E HN 0.685 nan 8.360 nan 0.000 0.569 48 G N 1.506 110.316 108.800 0.016 0.000 2.796 48 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.571 48 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.571 48 G C 0.204 175.112 174.900 0.014 0.000 1.370 48 G CA -0.186 44.924 45.100 0.016 0.000 0.856 48 G HN 0.068 nan 8.290 nan 0.000 0.538 49 L N -0.067 121.163 121.223 0.010 0.000 1.973 49 L HA 0.108 4.446 4.340 -0.003 0.000 0.208 49 L C 2.535 179.408 176.870 0.005 0.000 1.073 49 L CA 2.860 57.705 54.840 0.008 0.000 0.746 49 L CB -0.736 41.323 42.059 -0.000 0.000 0.891 49 L HN 0.675 nan 8.230 nan 0.000 0.433 50 D N -0.342 120.057 120.400 -0.000 0.000 2.357 50 D HA -0.160 4.478 4.640 -0.003 0.000 0.216 50 D C 1.688 177.989 176.300 0.002 0.000 0.973 50 D CA 1.187 55.187 54.000 -0.001 0.000 0.912 50 D CB 0.152 40.949 40.800 -0.006 0.000 0.900 50 D HN 0.522 nan 8.370 nan 0.000 0.501 51 A N 0.182 123.004 122.820 0.005 0.000 2.275 51 A HA 0.034 4.352 4.320 -0.003 0.000 0.212 51 A C 0.974 178.564 177.584 0.010 0.000 1.201 51 A CA -0.205 51.835 52.037 0.006 0.000 0.843 51 A CB 0.167 19.171 19.000 0.006 0.000 0.873 51 A HN 0.094 nan 8.150 nan 0.000 0.492 52 L N 2.442 123.672 121.223 0.012 0.000 2.389 52 L HA 0.349 4.687 4.340 -0.003 0.000 0.265 52 L C 0.368 177.248 176.870 0.017 0.000 1.167 52 L CA -0.432 54.417 54.840 0.016 0.000 1.045 52 L CB -0.792 41.278 42.059 0.018 0.000 1.351 52 L HN 0.277 nan 8.230 nan 0.000 0.419 53 S N 3.188 118.898 115.700 0.017 0.000 2.654 53 S HA 0.400 4.868 4.470 -0.003 0.000 0.283 53 S C 1.228 175.845 174.600 0.029 0.000 1.180 53 S CA -0.842 57.371 58.200 0.021 0.000 1.021 53 S CB 1.311 64.521 63.200 0.017 0.000 1.018 53 S HN 0.444 nan 8.310 nan 0.000 0.532 54 M N 1.157 120.781 119.600 0.039 0.000 2.213 54 M HA -0.060 4.418 4.480 -0.003 0.000 0.263 54 M C 2.865 179.193 176.300 0.047 0.000 1.062 54 M CA 1.972 57.304 55.300 0.053 0.000 1.105 54 M CB -2.289 30.355 32.600 0.074 0.000 1.385 54 M HN 0.963 nan 8.290 nan 0.000 0.417 55 R N 0.475 120.996 120.500 0.035 0.000 2.062 55 R HA -0.108 4.230 4.340 -0.003 0.000 0.231 55 R C 2.200 178.508 176.300 0.013 0.000 1.136 55 R CA 2.005 58.118 56.100 0.022 0.000 0.948 55 R CB -1.449 28.859 30.300 0.013 0.000 0.845 55 R HN 0.391 nan 8.270 nan 0.000 0.430 56 R N 0.323 120.831 120.500 0.012 0.000 2.096 56 R HA -0.089 4.249 4.340 -0.003 0.000 0.240 56 R C 2.198 178.504 176.300 0.010 0.000 1.139 56 R CA 2.007 58.112 56.100 0.008 0.000 0.952 56 R CB -0.876 29.429 30.300 0.009 0.000 0.854 56 R HN 0.423 nan 8.270 nan 0.000 0.436 57 L N 0.416 121.649 121.223 0.017 0.000 1.970 57 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 57 L C 2.246 179.125 176.870 0.015 0.000 1.071 57 L CA 2.495 57.345 54.840 0.017 0.000 0.751 57 L CB -1.285 40.790 42.059 0.026 0.000 0.889 57 L HN 0.326 nan 8.230 nan 0.000 0.432 58 A N -1.174 121.660 122.820 0.023 0.000 1.948 58 A HA -0.329 3.989 4.320 -0.003 0.000 0.220 58 A C 2.266 179.852 177.584 0.002 0.000 1.177 58 A CA 2.046 54.096 52.037 0.021 0.000 0.636 58 A CB -0.782 18.238 19.000 0.033 0.000 0.815 58 A HN 0.654 nan 8.150 nan 0.000 0.449 59 Q N -0.224 119.575 119.800 -0.002 0.000 2.050 59 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 59 Q C 1.972 177.968 176.000 -0.007 0.000 0.980 59 Q CA 2.032 57.830 55.803 -0.009 0.000 0.840 59 Q CB -0.262 28.471 28.738 -0.008 0.000 0.898 59 Q HN 0.649 nan 8.270 nan 0.000 0.424 60 E N 0.010 120.208 120.200 -0.003 0.000 2.085 60 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 60 E C 2.008 178.603 176.600 -0.007 0.000 0.994 60 E CA 1.230 57.627 56.400 -0.004 0.000 0.801 60 E CB -0.214 29.485 29.700 -0.001 0.000 0.743 60 E HN 0.443 nan 8.360 nan 0.000 0.453 61 L N 0.486 121.704 121.223 -0.008 0.000 2.465 61 L HA -0.029 4.309 4.340 -0.003 0.000 0.224 61 L C 0.480 177.341 176.870 -0.014 0.000 1.145 61 L CA 0.261 55.092 54.840 -0.015 0.000 0.834 61 L CB -0.224 41.822 42.059 -0.021 0.000 0.944 61 L HN -0.058 nan 8.230 nan 0.000 0.451 62 K N 1.131 121.524 120.400 -0.011 0.000 3.244 62 K HA -0.155 4.163 4.320 -0.003 0.000 0.270 62 K C 0.019 176.613 176.600 -0.009 0.000 1.016 62 K CA 0.706 56.986 56.287 -0.011 0.000 0.754 62 K CB -1.887 30.606 32.500 -0.011 0.000 1.326 62 K HN 0.389 nan 8.250 nan 0.000 0.465 63 T N -2.054 112.496 114.554 -0.006 0.000 2.804 63 T HA 0.715 5.063 4.350 -0.003 0.000 0.290 63 T C -0.233 174.475 174.700 0.013 0.000 1.099 63 T CA 0.049 62.153 62.100 0.006 0.000 1.011 63 T CB 1.666 70.538 68.868 0.006 0.000 1.291 63 T HN 0.293 nan 8.240 nan 0.000 0.523 64 G N -0.399 108.431 108.800 0.049 0.000 2.425 64 G HA2 0.388 4.346 3.960 -0.003 0.000 0.302 64 G HA3 0.388 4.346 3.960 -0.003 0.000 0.302 64 G C 0.900 175.933 174.900 0.221 0.000 1.159 64 G CA -0.105 45.042 45.100 0.078 0.000 0.865 64 G HN 1.015 nan 8.290 nan 0.000 0.515 65 H N 0.933 120.026 119.070 0.038 0.000 2.321 65 H HA -0.251 4.302 4.556 -0.004 0.000 0.295 65 H C 2.599 177.982 175.328 0.090 0.000 1.102 65 H CA 1.201 57.281 56.048 0.054 0.000 1.266 65 H CB -0.205 29.574 29.762 0.029 0.000 1.363 65 H HN 0.487 nan 8.280 nan 0.000 0.492 66 A N 1.500 124.447 122.820 0.212 0.000 1.881 66 A HA -0.285 4.033 4.320 -0.003 0.000 0.219 66 A C 2.686 180.367 177.584 0.161 0.000 1.215 66 A CA 2.604 54.658 52.037 0.027 0.000 0.648 66 A CB -1.210 17.801 19.000 0.018 0.000 0.832 66 A HN 0.549 nan 8.150 nan 0.000 0.455 67 S N -0.766 115.046 115.700 0.186 0.000 2.399 67 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 67 S C 1.814 176.574 174.600 0.266 0.000 1.022 67 S CA 1.365 59.697 58.200 0.218 0.000 0.983 67 S CB -0.430 62.865 63.200 0.158 0.000 0.803 67 S HN 0.457 nan 8.310 nan 0.000 0.480 68 L N 0.706 122.047 121.223 0.195 0.000 1.994 68 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 68 L C 2.020 179.008 176.870 0.197 0.000 1.071 68 L CA 1.805 56.742 54.840 0.163 0.000 0.745 68 L CB -1.085 41.059 42.059 0.142 0.000 0.892 68 L HN 0.339 nan 8.230 nan 0.000 0.431 69 Y N 0.428 120.778 120.300 0.083 0.000 2.128 69 Y HA -0.279 4.269 4.550 -0.004 0.000 0.284 69 Y C 2.402 178.331 175.900 0.049 0.000 1.154 69 Y CA 2.063 60.193 58.100 0.049 0.000 1.149 69 Y CB -0.719 37.745 38.460 0.007 0.000 0.976 69 Y HN 0.267 nan 8.280 nan 0.000 0.505 70 A N -0.907 121.971 122.820 0.097 0.000 2.032 70 A HA -0.267 4.051 4.320 -0.003 0.000 0.221 70 A C 1.689 179.162 177.584 -0.185 0.000 1.165 70 A CA 2.337 54.341 52.037 -0.056 0.000 0.645 70 A CB -0.972 18.030 19.000 0.003 0.000 0.807 70 A HN 0.751 nan 8.150 nan 0.000 0.453 71 H N -2.107 116.913 119.070 -0.085 0.000 2.439 71 H HA 0.139 4.693 4.556 -0.004 0.000 0.299 71 H C 1.809 177.080 175.328 -0.096 0.000 1.033 71 H CA 1.702 57.710 56.048 -0.067 0.000 1.348 71 H CB 0.467 30.213 29.762 -0.026 0.000 1.449 71 H HN 0.413 nan 8.280 nan 0.000 0.544 72 V N -3.636 116.286 119.914 0.013 0.000 3.432 72 V HA 0.586 4.704 4.120 -0.003 0.000 0.298 72 V C 1.184 177.212 176.094 -0.110 0.000 1.464 72 V CA 0.421 62.706 62.300 -0.025 0.000 1.046 72 V CB 0.243 32.080 31.823 0.023 0.000 0.887 72 V HN 0.593 nan 8.190 nan 0.000 0.441 73 G N 2.726 111.352 108.800 -0.290 0.000 2.527 73 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.268 73 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.268 73 G C 0.038 174.921 174.900 -0.029 0.000 1.175 73 G CA 0.440 45.239 45.100 -0.502 0.000 0.962 73 G HN 1.099 nan 8.290 nan 0.000 0.560 74 N N -0.384 118.381 118.700 0.108 0.000 2.593 74 N HA 0.446 5.184 4.740 -0.003 0.000 0.304 74 N C 1.365 176.927 175.510 0.086 0.000 1.296 74 N CA -0.160 52.994 53.050 0.174 0.000 0.950 74 N CB 1.278 39.876 38.487 0.186 0.000 1.127 74 N HN 0.681 nan 8.380 nan 0.000 0.587 75 R N -0.311 120.234 120.500 0.075 0.000 2.062 75 R HA -0.120 4.218 4.340 -0.003 0.000 0.226 75 R C 2.230 178.551 176.300 0.036 0.000 1.125 75 R CA 2.070 58.200 56.100 0.051 0.000 0.966 75 R CB -1.066 29.260 30.300 0.042 0.000 0.861 75 R HN 0.779 nan 8.270 nan 0.000 0.433 76 D N 0.973 121.392 120.400 0.033 0.000 2.126 76 D HA -0.253 4.385 4.640 -0.003 0.000 0.190 76 D C 1.672 177.988 176.300 0.026 0.000 1.001 76 D CA 1.945 55.959 54.000 0.024 0.000 0.841 76 D CB -0.562 40.251 40.800 0.023 0.000 0.949 76 D HN 0.586 nan 8.370 nan 0.000 0.446 77 E N -0.571 119.645 120.200 0.026 0.000 2.058 77 E HA -0.096 4.252 4.350 -0.003 0.000 0.194 77 E C 2.347 178.958 176.600 0.019 0.000 0.997 77 E CA 1.089 57.498 56.400 0.015 0.000 0.801 77 E CB -0.226 29.468 29.700 -0.010 0.000 0.746 77 E HN 0.489 nan 8.360 nan 0.000 0.450 78 L N 1.461 122.698 121.223 0.023 0.000 2.012 78 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 78 L C 2.151 179.042 176.870 0.035 0.000 1.073 78 L CA 1.569 56.425 54.840 0.027 0.000 0.748 78 L CB -0.467 41.612 42.059 0.033 0.000 0.891 78 L HN 0.106 nan 8.230 nan 0.000 0.431 79 L N -0.784 120.461 121.223 0.036 0.000 1.989 79 L HA -0.259 4.079 4.340 -0.003 0.000 0.211 79 L C 2.357 179.276 176.870 0.082 0.000 1.071 79 L CA 1.578 56.444 54.840 0.043 0.000 0.749 79 L CB -1.035 41.035 42.059 0.019 0.000 0.890 79 L HN 0.280 nan 8.230 nan 0.000 0.431 80 D N 0.377 120.824 120.400 0.078 0.000 2.160 80 D HA -0.239 4.399 4.640 -0.003 0.000 0.189 80 D C 2.285 178.659 176.300 0.124 0.000 1.003 80 D CA 1.548 55.621 54.000 0.123 0.000 0.846 80 D CB -0.443 40.402 40.800 0.076 0.000 0.949 80 D HN 0.231 nan 8.370 nan 0.000 0.446 81 L N 0.027 121.288 121.223 0.063 0.000 2.083 81 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 81 L C 2.531 179.418 176.870 0.028 0.000 1.083 81 L CA 0.515 55.374 54.840 0.032 0.000 0.752 81 L CB -0.373 41.696 42.059 0.016 0.000 0.899 81 L HN -0.016 nan 8.230 nan 0.000 0.433 82 V N -0.638 119.306 119.914 0.051 0.000 2.358 82 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 82 V C 2.269 178.401 176.094 0.064 0.000 1.047 82 V CA 1.608 63.930 62.300 0.036 0.000 1.035 82 V CB -0.621 31.226 31.823 0.040 0.000 0.658 82 V HN 0.324 nan 8.190 nan 0.000 0.452 83 F N 1.930 121.846 119.950 -0.058 0.000 2.095 83 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 83 F C 2.136 177.887 175.800 -0.082 0.000 1.104 83 F CA 2.112 60.074 58.000 -0.065 0.000 1.232 83 F CB -0.710 38.276 39.000 -0.023 0.000 0.987 83 F HN 0.311 nan 8.300 nan 0.000 0.475 84 D N -0.210 120.079 120.400 -0.186 0.000 2.144 84 D HA -0.192 4.446 4.640 -0.003 0.000 0.199 84 D C 2.182 178.345 176.300 -0.228 0.000 0.984 84 D CA 1.106 54.928 54.000 -0.297 0.000 0.834 84 D CB -0.269 40.444 40.800 -0.145 0.000 0.955 84 D HN 0.277 nan 8.370 nan 0.000 0.465 85 I N 0.053 120.538 120.570 -0.142 0.000 2.361 85 I HA -0.162 4.006 4.170 -0.003 0.000 0.251 85 I C 2.043 178.074 176.117 -0.143 0.000 1.133 85 I CA 0.868 62.099 61.300 -0.115 0.000 1.413 85 I CB -0.145 37.813 38.000 -0.070 0.000 1.073 85 I HN 0.146 nan 8.210 nan 0.000 0.424 86 V N -2.574 117.219 119.914 -0.201 0.000 3.306 86 V HA 0.006 4.124 4.120 -0.003 0.000 0.264 86 V C 2.075 178.028 176.094 -0.235 0.000 1.149 86 V CA 0.741 62.897 62.300 -0.239 0.000 1.143 86 V CB -0.931 30.634 31.823 -0.430 0.000 0.767 86 V HN 0.312 nan 8.190 nan 0.000 0.476 87 L N 1.986 123.035 121.223 -0.290 0.000 2.353 87 L HA -0.103 4.235 4.340 -0.003 0.000 0.220 87 L C 2.827 179.585 176.870 -0.187 0.000 1.133 87 L CA 1.842 56.505 54.840 -0.295 0.000 0.798 87 L CB -0.821 41.012 42.059 -0.376 0.000 0.922 87 L HN 0.671 nan 8.230 nan 0.000 0.445 88 T N -4.100 110.368 114.554 -0.144 0.000 3.051 88 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 88 T C 1.389 176.041 174.700 -0.079 0.000 1.127 88 T CA 0.731 62.772 62.100 -0.097 0.000 1.107 88 T CB -0.163 68.660 68.868 -0.074 0.000 0.898 88 T HN 0.418 nan 8.240 nan 0.000 0.517 89 E N 0.722 120.871 120.200 -0.085 0.000 2.358 89 E HA 0.069 4.417 4.350 -0.003 0.000 0.195 89 E C -0.000 176.557 176.600 -0.071 0.000 1.010 89 E CA 0.111 56.476 56.400 -0.058 0.000 0.856 89 E CB 0.149 29.831 29.700 -0.030 0.000 0.795 89 E HN 0.409 nan 8.360 nan 0.000 0.504 90 V N 2.922 122.778 119.914 -0.097 0.000 2.432 90 V HA 0.063 4.181 4.120 -0.003 0.000 0.271 90 V C 0.059 176.114 176.094 -0.065 0.000 1.046 90 V CA -0.139 62.108 62.300 -0.088 0.000 0.945 90 V CB 0.982 32.737 31.823 -0.113 0.000 0.992 90 V HN 0.060 nan 8.190 nan 0.000 0.471 91 E N 3.943 124.114 120.200 -0.048 0.000 2.134 91 E HA 0.455 4.803 4.350 -0.003 0.000 0.278 91 E C -1.167 175.412 176.600 -0.036 0.000 0.959 91 E CA -0.638 55.739 56.400 -0.039 0.000 0.783 91 E CB 2.165 31.847 29.700 -0.031 0.000 1.095 91 E HN 0.464 nan 8.360 nan 0.000 0.399 92 V N 4.461 124.354 119.914 -0.035 0.000 2.277 92 V HA 0.208 4.326 4.120 -0.003 0.000 0.269 92 V C -2.107 173.971 176.094 -0.027 0.000 1.036 92 V CA -2.026 60.254 62.300 -0.033 0.000 0.821 92 V CB 0.307 32.111 31.823 -0.031 0.000 1.052 92 V HN 0.576 nan 8.190 nan 0.000 0.462 93 P HA 0.015 nan 4.420 nan 0.000 0.266 93 P C 0.210 177.504 177.300 -0.011 0.000 1.186 93 P CA 0.198 63.286 63.100 -0.020 0.000 0.767 93 P CB 0.558 32.242 31.700 -0.027 0.000 0.820 94 E N 3.307 123.506 120.200 -0.001 0.000 2.360 94 E HA 0.082 4.430 4.350 -0.003 0.000 0.269 94 E C -2.026 174.587 176.600 0.021 0.000 1.022 94 E CA -1.436 54.971 56.400 0.011 0.000 0.887 94 E CB -0.089 29.618 29.700 0.012 0.000 0.990 94 E HN 0.277 nan 8.360 nan 0.000 0.426 95 P HA -0.009 nan 4.420 nan 0.000 0.266 95 P C -0.944 176.393 177.300 0.062 0.000 1.215 95 P CA 0.528 63.669 63.100 0.069 0.000 0.763 95 P CB 0.318 32.082 31.700 0.107 0.000 0.806 96 E N 5.772 126.009 120.200 0.061 0.000 2.109 96 E HA 0.256 4.604 4.350 -0.003 0.000 0.278 96 E C -2.134 174.515 176.600 0.082 0.000 0.954 96 E CA -2.266 54.168 56.400 0.057 0.000 0.779 96 E CB 0.239 29.963 29.700 0.040 0.000 1.093 96 E HN 0.352 nan 8.360 nan 0.000 0.401 97 P HA -0.102 nan 4.420 nan 0.000 0.264 97 P C 0.809 178.150 177.300 0.069 0.000 1.179 97 P CA 0.996 64.139 63.100 0.071 0.000 0.763 97 P CB 0.478 32.205 31.700 0.045 0.000 0.806 98 G N 2.160 111.006 108.800 0.076 0.000 2.199 98 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.254 98 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.254 98 G C 0.850 175.803 174.900 0.088 0.000 0.982 98 G CA 0.132 45.273 45.100 0.068 0.000 0.632 98 G HN 0.579 nan 8.290 nan 0.000 0.529 99 R N -1.863 118.709 120.500 0.119 0.000 2.549 99 R HA 0.232 4.570 4.340 -0.003 0.000 0.399 99 R C 1.528 177.904 176.300 0.126 0.000 0.964 99 R CA 0.060 56.218 56.100 0.097 0.000 1.173 99 R CB -0.041 30.295 30.300 0.060 0.000 1.535 99 R HN 0.361 nan 8.270 nan 0.000 0.551 100 W N 1.698 122.999 121.300 0.002 0.000 2.329 100 W HA -0.209 4.449 4.660 -0.003 0.000 0.324 100 W C 2.038 178.556 176.519 -0.002 0.000 1.222 100 W CA 2.636 59.981 57.345 0.000 0.000 1.270 100 W CB -0.370 29.088 29.460 -0.002 0.000 1.167 100 W HN 0.135 nan 8.180 nan 0.000 0.467 101 A N 0.200 123.179 122.820 0.265 0.000 1.894 101 A HA -0.378 3.940 4.320 -0.003 0.000 0.220 101 A C 1.865 179.383 177.584 -0.110 0.000 1.237 101 A CA 2.684 54.754 52.037 0.055 0.000 0.660 101 A CB -1.325 17.760 19.000 0.142 0.000 0.835 101 A HN 0.401 nan 8.150 nan 0.000 0.461 102 E N -0.386 119.790 120.200 -0.041 0.000 2.150 102 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 102 E C 2.171 178.718 176.600 -0.088 0.000 0.985 102 E CA 1.454 57.825 56.400 -0.048 0.000 0.814 102 E CB -0.340 29.357 29.700 -0.005 0.000 0.752 102 E HN 0.745 nan 8.360 nan 0.000 0.466 103 Q N -0.660 119.062 119.800 -0.131 0.000 2.123 103 Q HA -0.040 4.298 4.340 -0.003 0.000 0.199 103 Q C 2.179 178.041 176.000 -0.230 0.000 0.966 103 Q CA 1.221 56.935 55.803 -0.149 0.000 0.845 103 Q CB 0.159 28.818 28.738 -0.132 0.000 0.907 103 Q HN 0.182 nan 8.270 nan 0.000 0.439 104 V N 1.416 121.080 119.914 -0.417 0.000 2.407 104 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 104 V C 1.975 177.933 176.094 -0.227 0.000 1.055 104 V CA 1.684 63.718 62.300 -0.443 0.000 1.049 104 V CB -0.312 31.034 31.823 -0.795 0.000 0.662 104 V HN 0.296 nan 8.190 nan 0.000 0.455 105 K N -0.362 119.933 120.400 -0.176 0.000 2.148 105 K HA -0.166 4.152 4.320 -0.003 0.000 0.204 105 K C 2.095 178.703 176.600 0.013 0.000 1.050 105 K CA 1.355 57.607 56.287 -0.058 0.000 0.942 105 K CB -0.125 32.351 32.500 -0.041 0.000 0.724 105 K HN 0.565 nan 8.250 nan 0.000 0.446 106 E N 0.999 121.184 120.200 -0.025 0.000 2.031 106 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 106 E C 2.041 178.645 176.600 0.008 0.000 0.994 106 E CA 1.367 57.766 56.400 -0.002 0.000 0.800 106 E CB -0.116 29.570 29.700 -0.025 0.000 0.752 106 E HN 0.240 nan 8.360 nan 0.000 0.447 107 M N 0.667 120.253 119.600 -0.024 0.000 2.089 107 M HA -0.253 4.225 4.480 -0.003 0.000 0.257 107 M C 2.252 178.578 176.300 0.042 0.000 1.071 107 M CA 1.749 57.040 55.300 -0.015 0.000 1.096 107 M CB -0.246 32.323 32.600 -0.052 0.000 1.330 107 M HN 0.243 nan 8.290 nan 0.000 0.403 108 C N 0.199 119.552 119.300 0.088 0.000 2.429 108 C HA -0.093 4.365 4.460 -0.003 0.000 0.277 108 C C 2.621 177.806 174.990 0.325 0.000 1.262 108 C CA 0.957 60.117 59.018 0.236 0.000 1.733 108 C CB -1.309 26.589 27.740 0.263 0.000 2.010 108 C HN 0.572 nan 8.230 nan 0.000 0.483 109 R N 0.348 121.004 120.500 0.259 0.000 2.115 109 R HA -0.114 4.224 4.340 -0.003 0.000 0.230 109 R C 2.466 178.774 176.300 0.014 0.000 1.111 109 R CA 1.430 57.611 56.100 0.135 0.000 0.976 109 R CB -0.486 29.889 30.300 0.126 0.000 0.870 109 R HN 0.497 nan 8.270 nan 0.000 0.445 110 S N 1.029 116.743 115.700 0.024 0.000 2.368 110 S HA -0.058 4.410 4.470 -0.003 0.000 0.224 110 S C 1.863 176.438 174.600 -0.042 0.000 1.029 110 S CA 0.761 58.951 58.200 -0.017 0.000 0.988 110 S CB -0.094 63.094 63.200 -0.020 0.000 0.838 110 S HN 0.287 nan 8.310 nan 0.000 0.462 111 L N 1.442 122.656 121.223 -0.014 0.000 2.046 111 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 111 L C 2.844 179.677 176.870 -0.061 0.000 1.077 111 L CA 1.702 56.504 54.840 -0.064 0.000 0.747 111 L CB -0.475 41.616 42.059 0.054 0.000 0.896 111 L HN 0.405 nan 8.230 nan 0.000 0.432 112 R N 0.008 120.521 120.500 0.022 0.000 2.092 112 R HA -0.193 4.145 4.340 -0.003 0.000 0.231 112 R C 2.302 178.581 176.300 -0.034 0.000 1.119 112 R CA 1.145 57.243 56.100 -0.003 0.000 0.970 112 R CB -0.187 29.852 30.300 -0.434 0.000 0.864 112 R HN 0.299 nan 8.270 nan 0.000 0.440 113 R N 0.384 120.837 120.500 -0.078 0.000 2.096 113 R HA -0.195 4.143 4.340 -0.003 0.000 0.240 113 R C 2.483 178.764 176.300 -0.032 0.000 1.139 113 R CA 2.368 58.432 56.100 -0.059 0.000 0.952 113 R CB -0.389 29.877 30.300 -0.057 0.000 0.854 113 R HN 0.322 nan 8.270 nan 0.000 0.436 114 M N -0.193 119.368 119.600 -0.064 0.000 2.082 114 M HA -0.243 4.235 4.480 -0.003 0.000 0.258 114 M C 1.672 178.001 176.300 0.048 0.000 1.069 114 M CA 1.901 57.175 55.300 -0.043 0.000 1.102 114 M CB -0.239 32.228 32.600 -0.222 0.000 1.336 114 M HN 0.151 nan 8.290 nan 0.000 0.404 115 F N 0.490 120.479 119.950 0.065 0.000 2.171 115 F HA -0.226 4.300 4.527 -0.002 0.000 0.300 115 F C 2.112 177.927 175.800 0.024 0.000 1.090 115 F CA 0.975 59.006 58.000 0.051 0.000 1.293 115 F CB -0.220 38.776 39.000 -0.008 0.000 1.013 115 F HN 0.172 nan 8.300 nan 0.000 0.486 116 L N -0.796 120.519 121.223 0.154 0.000 2.217 116 L HA -0.080 4.258 4.340 -0.003 0.000 0.211 116 L C 2.453 179.325 176.870 0.002 0.000 1.107 116 L CA 0.785 55.653 54.840 0.048 0.000 0.783 116 L CB -0.729 41.323 42.059 -0.012 0.000 0.919 116 L HN 0.073 nan 8.230 nan 0.000 0.442 117 A N -2.025 120.776 122.820 -0.032 0.000 2.208 117 A HA 0.011 4.329 4.320 -0.003 0.000 0.209 117 A C 0.424 177.792 177.584 -0.360 0.000 1.161 117 A CA 0.339 52.261 52.037 -0.191 0.000 0.782 117 A CB -0.258 18.591 19.000 -0.251 0.000 0.816 117 A HN 0.318 nan 8.150 nan 0.000 0.477 118 H N 0.396 119.484 119.070 0.031 0.000 2.906 118 H HA 0.246 4.800 4.556 -0.004 0.000 0.324 118 H C -0.545 174.816 175.328 0.055 0.000 0.973 118 H CA -0.659 55.414 56.048 0.041 0.000 1.321 118 H CB 0.714 30.507 29.762 0.052 0.000 1.535 118 H HN 0.293 nan 8.280 nan 0.000 0.518 119 R N 1.859 122.430 120.500 0.118 0.000 2.537 119 R HA -0.115 4.223 4.340 -0.003 0.000 0.281 119 R C 0.029 176.382 176.300 0.089 0.000 0.988 119 R CA 0.482 56.628 56.100 0.076 0.000 1.077 119 R CB 0.169 30.496 30.300 0.044 0.000 0.932 119 R HN 0.700 nan 8.270 nan 0.000 0.409 120 D N 0.548 120.981 120.400 0.055 0.000 2.978 120 D HA -0.206 4.432 4.640 -0.003 0.000 0.205 120 D C 0.893 177.219 176.300 0.044 0.000 1.093 120 D CA 1.100 55.115 54.000 0.026 0.000 1.006 120 D CB -0.583 40.227 40.800 0.017 0.000 1.116 120 D HN 0.409 nan 8.370 nan 0.000 0.419 121 L N 0.579 121.876 121.223 0.123 0.000 2.027 121 L HA 0.048 4.386 4.340 -0.003 0.000 0.206 121 L C 2.449 179.427 176.870 0.179 0.000 1.074 121 L CA 2.732 57.682 54.840 0.183 0.000 0.745 121 L CB -0.789 41.450 42.059 0.299 0.000 0.898 121 L HN 0.140 nan 8.230 nan 0.000 0.433 122 A N -0.730 122.159 122.820 0.116 0.000 1.978 122 A HA -0.271 4.047 4.320 -0.003 0.000 0.220 122 A C 2.503 179.950 177.584 -0.228 0.000 1.170 122 A CA 1.931 53.772 52.037 -0.327 0.000 0.636 122 A CB -0.621 18.006 19.000 -0.621 0.000 0.810 122 A HN 0.490 nan 8.150 nan 0.000 0.448 123 R N -0.615 119.806 120.500 -0.132 0.000 2.092 123 R HA 0.007 4.345 4.340 -0.003 0.000 0.231 123 R C 1.925 178.149 176.300 -0.127 0.000 1.119 123 R CA 1.408 57.435 56.100 -0.120 0.000 0.970 123 R CB -0.337 29.915 30.300 -0.080 0.000 0.864 123 R HN 0.612 nan 8.270 nan 0.000 0.440 124 I N -0.070 120.431 120.570 -0.115 0.000 2.286 124 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 124 I C 2.298 178.217 176.117 -0.329 0.000 1.115 124 I CA 1.403 62.606 61.300 -0.161 0.000 1.392 124 I CB -0.226 37.709 38.000 -0.107 0.000 1.065 124 I HN 0.240 nan 8.210 nan 0.000 0.418 125 A N 0.181 122.740 122.820 -0.434 0.000 1.984 125 A HA 0.042 4.360 4.320 -0.003 0.000 0.214 125 A C 2.157 179.490 177.584 -0.417 0.000 1.173 125 A CA 0.258 51.788 52.037 -0.844 0.000 0.673 125 A CB -0.444 18.115 19.000 -0.735 0.000 0.830 125 A HN 0.414 nan 8.150 nan 0.000 0.453 126 I N -0.812 119.606 120.570 -0.252 0.000 3.528 126 I HA -0.071 4.097 4.170 -0.003 0.000 0.298 126 I C 0.800 176.849 176.117 -0.113 0.000 1.281 126 I CA 1.087 62.291 61.300 -0.159 0.000 1.269 126 I CB -0.036 37.866 38.000 -0.164 0.000 1.013 126 I HN 0.246 nan 8.210 nan 0.000 0.512 127 D N -0.335 119.986 120.400 -0.131 0.000 2.401 127 D HA 0.107 4.745 4.640 -0.003 0.000 0.269 127 D C 0.671 176.936 176.300 -0.058 0.000 1.117 127 D CA 0.011 53.962 54.000 -0.081 0.000 0.829 127 D CB 0.583 41.334 40.800 -0.082 0.000 1.350 127 D HN 0.392 nan 8.370 nan 0.000 0.529 128 R N -1.081 119.368 120.500 -0.084 0.000 3.150 128 R HA 0.736 5.074 4.340 -0.003 0.000 0.236 128 R C -1.015 175.320 176.300 0.057 0.000 1.469 128 R CA -0.825 55.255 56.100 -0.033 0.000 1.045 128 R CB 0.782 31.037 30.300 -0.075 0.000 1.481 128 R HN -0.206 nan 8.270 nan 0.000 0.506 129 V N -0.274 119.719 119.914 0.133 0.000 2.357 129 V HA 0.349 4.467 4.120 -0.003 0.000 0.284 129 V C -2.211 174.041 176.094 0.262 0.000 1.018 129 V CA -1.893 60.504 62.300 0.162 0.000 0.841 129 V CB 1.166 33.048 31.823 0.098 0.000 0.991 129 V HN 0.688 nan 8.190 nan 0.000 0.437 130 P HA 0.198 nan 4.420 nan 0.000 0.263 130 P C 0.266 177.586 177.300 0.034 0.000 1.386 130 P CA 0.364 63.528 63.100 0.108 0.000 0.797 130 P CB -0.079 31.682 31.700 0.101 0.000 1.381 131 L N -0.078 121.178 121.223 0.055 0.000 2.583 131 L HA 0.420 4.758 4.340 -0.003 0.000 0.239 131 L C 0.895 177.770 176.870 0.008 0.000 1.347 131 L CA -0.324 54.533 54.840 0.028 0.000 1.246 131 L CB -0.368 41.713 42.059 0.036 0.000 1.496 131 L HN 0.040 nan 8.230 nan 0.000 0.413 132 G N -0.289 108.500 108.800 -0.018 0.000 2.718 132 G HA2 0.417 4.374 3.960 -0.003 0.000 0.295 132 G HA3 0.417 4.374 3.960 -0.003 0.000 0.295 132 G C -2.537 172.333 174.900 -0.050 0.000 1.421 132 G CA -0.877 44.204 45.100 -0.031 0.000 0.902 132 G HN -0.066 nan 8.290 nan 0.000 0.501 133 P HA -0.279 nan 4.420 nan 0.000 0.224 133 P C 1.677 178.942 177.300 -0.058 0.000 1.153 133 P CA 1.660 64.735 63.100 -0.042 0.000 0.947 133 P CB 0.252 31.928 31.700 -0.039 0.000 0.790 134 N N -1.178 117.473 118.700 -0.081 0.000 2.120 134 N HA -0.090 4.648 4.740 -0.003 0.000 0.188 134 N C 1.993 177.431 175.510 -0.121 0.000 1.024 134 N CA 1.809 54.796 53.050 -0.105 0.000 0.852 134 N CB -1.196 37.211 38.487 -0.134 0.000 1.003 134 N HN 0.226 nan 8.380 nan 0.000 0.424 135 G N 0.672 109.388 108.800 -0.140 0.000 2.403 135 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.216 135 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.216 135 G C 1.591 176.450 174.900 -0.068 0.000 1.154 135 G CA 0.217 45.238 45.100 -0.132 0.000 0.784 135 G HN 0.198 nan 8.290 nan 0.000 0.538 136 M N 0.650 120.219 119.600 -0.051 0.000 2.117 136 M HA -0.061 4.417 4.480 -0.003 0.000 0.262 136 M C 2.674 178.958 176.300 -0.026 0.000 1.065 136 M CA 1.619 56.902 55.300 -0.028 0.000 1.114 136 M CB -0.025 32.562 32.600 -0.021 0.000 1.361 136 M HN 0.224 nan 8.290 nan 0.000 0.408 137 V N -1.965 117.928 119.914 -0.035 0.000 2.788 137 V HA 0.091 4.209 4.120 -0.003 0.000 0.251 137 V C 1.920 177.995 176.094 -0.032 0.000 1.068 137 V CA 1.803 64.085 62.300 -0.029 0.000 1.090 137 V CB -1.315 30.489 31.823 -0.031 0.000 0.710 137 V HN 0.479 nan 8.190 nan 0.000 0.467 138 G N -0.500 108.271 108.800 -0.048 0.000 2.422 138 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.218 138 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.218 138 G C 1.541 176.423 174.900 -0.031 0.000 1.140 138 G CA 1.094 46.164 45.100 -0.050 0.000 0.775 138 G HN 0.438 nan 8.290 nan 0.000 0.545 139 M N -0.070 119.516 119.600 -0.023 0.000 2.077 139 M HA -0.036 4.442 4.480 -0.003 0.000 0.261 139 M C 2.536 178.837 176.300 0.003 0.000 1.070 139 M CA 1.841 57.138 55.300 -0.005 0.000 1.125 139 M CB -0.144 32.457 32.600 0.001 0.000 1.339 139 M HN 0.297 nan 8.290 nan 0.000 0.409 140 E N 0.623 120.823 120.200 0.000 0.000 2.070 140 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 140 E C 1.804 178.409 176.600 0.009 0.000 1.004 140 E CA 1.977 58.380 56.400 0.006 0.000 0.805 140 E CB -0.150 29.551 29.700 0.001 0.000 0.744 140 E HN 0.401 nan 8.360 nan 0.000 0.451 141 R N -0.715 119.784 120.500 -0.000 0.000 2.075 141 R HA -0.055 4.283 4.340 -0.003 0.000 0.232 141 R C 2.511 178.815 176.300 0.006 0.000 1.126 141 R CA 1.716 57.817 56.100 0.001 0.000 0.963 141 R CB -0.549 29.745 30.300 -0.011 0.000 0.858 141 R HN 0.221 nan 8.270 nan 0.000 0.435 142 T N 1.068 115.624 114.554 0.002 0.000 2.777 142 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 142 T C 1.819 176.537 174.700 0.030 0.000 1.040 142 T CA 1.054 63.157 62.100 0.006 0.000 1.141 142 T CB -0.031 68.838 68.868 0.001 0.000 0.868 142 T HN 0.040 nan 8.240 nan 0.000 0.444 143 M N 1.633 121.253 119.600 0.033 0.000 2.159 143 M HA -0.004 4.474 4.480 -0.003 0.000 0.263 143 M C 2.134 178.472 176.300 0.063 0.000 1.063 143 M CA 1.126 56.455 55.300 0.049 0.000 1.110 143 M CB -1.499 31.124 32.600 0.039 0.000 1.374 143 M HN 0.211 nan 8.290 nan 0.000 0.411 144 N N 0.800 119.531 118.700 0.052 0.000 2.084 144 N HA -0.161 4.577 4.740 -0.003 0.000 0.190 144 N C 1.570 177.135 175.510 0.092 0.000 1.030 144 N CA 1.200 54.285 53.050 0.059 0.000 0.849 144 N CB -0.261 38.251 38.487 0.041 0.000 1.012 144 N HN 0.224 nan 8.380 nan 0.000 0.423 145 L N 0.278 121.555 121.223 0.090 0.000 2.083 145 L HA 0.044 4.382 4.340 -0.003 0.000 0.209 145 L C 1.928 178.979 176.870 0.302 0.000 1.083 145 L CA 1.357 56.276 54.840 0.132 0.000 0.752 145 L CB -0.434 41.642 42.059 0.029 0.000 0.899 145 L HN 0.274 nan 8.230 nan 0.000 0.433 146 L N -0.966 120.410 121.223 0.255 0.000 2.044 146 L HA -0.141 4.197 4.340 -0.003 0.000 0.205 146 L C 2.756 179.798 176.870 0.287 0.000 1.075 146 L CA 1.206 56.282 54.840 0.394 0.000 0.747 146 L CB -0.520 41.675 42.059 0.225 0.000 0.903 146 L HN 0.197 nan 8.230 nan 0.000 0.435 147 R N -0.023 120.568 120.500 0.152 0.000 2.120 147 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 147 R C 2.559 178.886 176.300 0.045 0.000 1.123 147 R CA 1.505 57.648 56.100 0.072 0.000 0.975 147 R CB -0.398 29.937 30.300 0.060 0.000 0.866 147 R HN 0.439 nan 8.270 nan 0.000 0.446 148 S N -0.033 115.728 115.700 0.102 0.000 2.442 148 S HA -0.084 4.384 4.470 -0.003 0.000 0.236 148 S C 1.950 176.531 174.600 -0.031 0.000 1.007 148 S CA 1.177 59.421 58.200 0.074 0.000 0.965 148 S CB -0.193 63.092 63.200 0.143 0.000 0.773 148 S HN 0.430 nan 8.310 nan 0.000 0.504 149 G N -0.016 108.675 108.800 -0.182 0.000 2.848 149 G HA2 0.393 4.351 3.960 -0.003 0.000 0.208 149 G HA3 0.393 4.351 3.960 -0.003 0.000 0.208 149 G C 1.107 175.648 174.900 -0.599 0.000 1.152 149 G CA 0.067 44.636 45.100 -0.886 0.000 0.789 149 G HN 1.452 nan 8.290 nan 0.000 0.531 150 G N -0.907 107.717 108.800 -0.293 0.000 2.176 150 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.253 150 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.253 150 G C 0.351 175.159 174.900 -0.153 0.000 0.979 150 G CA 0.047 45.035 45.100 -0.187 0.000 0.641 150 G HN 0.368 nan 8.290 nan 0.000 0.530 151 L N 2.819 123.910 121.223 -0.220 0.000 2.529 151 L HA 0.310 4.648 4.340 -0.003 0.000 0.287 151 L C 1.512 178.348 176.870 -0.056 0.000 1.241 151 L CA 0.312 55.058 54.840 -0.157 0.000 0.857 151 L CB 0.113 42.095 42.059 -0.128 0.000 1.113 151 L HN 0.548 nan 8.230 nan 0.000 0.504 152 H N 0.209 119.268 119.070 -0.017 0.000 2.559 152 H HA 0.368 4.922 4.556 -0.003 0.000 0.343 152 H C -0.146 175.197 175.328 0.026 0.000 1.209 152 H CA -0.929 55.119 56.048 -0.000 0.000 1.287 152 H CB 0.729 30.488 29.762 -0.006 0.000 1.650 152 H HN 0.551 nan 8.280 nan 0.000 0.567 153 D N 0.889 121.389 120.400 0.165 0.000 2.137 153 D HA -0.207 4.431 4.640 -0.003 0.000 0.193 153 D C 1.726 178.067 176.300 0.068 0.000 0.993 153 D CA 1.569 55.625 54.000 0.093 0.000 0.846 153 D CB -0.428 40.432 40.800 0.099 0.000 0.990 153 D HN 0.701 nan 8.370 nan 0.000 0.448 154 E N 0.137 120.410 120.200 0.121 0.000 2.136 154 E HA -0.224 4.124 4.350 -0.003 0.000 0.208 154 E C 2.251 178.877 176.600 0.043 0.000 1.035 154 E CA 0.719 57.179 56.400 0.100 0.000 0.838 154 E CB -0.283 29.502 29.700 0.140 0.000 0.748 154 E HN 0.247 nan 8.360 nan 0.000 0.459 155 L N -0.180 120.944 121.223 -0.165 0.000 2.056 155 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 155 L C 2.410 179.245 176.870 -0.058 0.000 1.078 155 L CA 1.125 55.839 54.840 -0.210 0.000 0.749 155 L CB -0.339 41.331 42.059 -0.648 0.000 0.901 155 L HN 0.131 nan 8.230 nan 0.000 0.433 156 A N -0.275 122.510 122.820 -0.058 0.000 1.855 156 A HA -0.139 4.179 4.320 -0.003 0.000 0.215 156 A C 2.458 180.072 177.584 0.051 0.000 1.191 156 A CA 1.544 53.595 52.037 0.023 0.000 0.613 156 A CB -0.808 18.212 19.000 0.033 0.000 0.829 156 A HN 0.477 nan 8.150 nan 0.000 0.442 157 A N -1.424 121.434 122.820 0.064 0.000 1.873 157 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 157 A C 2.218 179.863 177.584 0.101 0.000 1.193 157 A CA 1.976 54.062 52.037 0.081 0.000 0.629 157 A CB -0.923 18.134 19.000 0.095 0.000 0.826 157 A HN 0.730 nan 8.150 nan 0.000 0.447 158 Y N 0.611 120.920 120.300 0.015 0.000 2.220 158 Y HA 0.059 4.606 4.550 -0.004 0.000 0.291 158 Y C 2.531 178.447 175.900 0.027 0.000 1.129 158 Y CA 1.086 59.198 58.100 0.020 0.000 1.161 158 Y CB -0.887 37.580 38.460 0.011 0.000 0.997 158 Y HN 0.234 nan 8.280 nan 0.000 0.522 159 G N -0.401 108.363 108.800 -0.060 0.000 2.469 159 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.219 159 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.219 159 G C 1.941 176.769 174.900 -0.120 0.000 1.150 159 G CA 0.951 45.996 45.100 -0.092 0.000 0.763 159 G HN 0.603 nan 8.290 nan 0.000 0.561 160 G N 0.234 108.996 108.800 -0.062 0.000 2.418 160 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 160 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 160 G C 1.544 176.400 174.900 -0.073 0.000 1.158 160 G CA 1.296 46.373 45.100 -0.039 0.000 0.771 160 G HN 0.385 nan 8.290 nan 0.000 0.545 161 D N 0.280 120.592 120.400 -0.146 0.000 2.097 161 D HA -0.060 4.578 4.640 -0.003 0.000 0.195 161 D C 2.523 178.686 176.300 -0.229 0.000 0.989 161 D CA 0.441 54.341 54.000 -0.166 0.000 0.827 161 D CB -0.244 40.428 40.800 -0.213 0.000 0.966 161 D HN 0.232 nan 8.370 nan 0.000 0.456 162 L N 0.428 121.382 121.223 -0.448 0.000 2.012 162 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 162 L C 2.696 179.528 176.870 -0.064 0.000 1.073 162 L CA 0.942 55.594 54.840 -0.313 0.000 0.748 162 L CB -0.313 41.519 42.059 -0.378 0.000 0.891 162 L HN 0.130 nan 8.230 nan 0.000 0.431 163 L N -1.367 119.829 121.223 -0.046 0.000 2.017 163 L HA -0.255 4.083 4.340 -0.003 0.000 0.208 163 L C 2.747 179.714 176.870 0.160 0.000 1.073 163 L CA 1.354 56.235 54.840 0.068 0.000 0.745 163 L CB -0.609 41.460 42.059 0.016 0.000 0.894 163 L HN 0.208 nan 8.230 nan 0.000 0.432 164 S N -0.909 114.849 115.700 0.098 0.000 2.359 164 S HA -0.200 4.268 4.470 -0.003 0.000 0.224 164 S C 2.007 176.691 174.600 0.140 0.000 1.035 164 S CA 2.005 60.288 58.200 0.139 0.000 1.018 164 S CB -0.185 63.079 63.200 0.107 0.000 0.876 164 S HN 0.443 nan 8.310 nan 0.000 0.448 165 T N 1.457 116.065 114.554 0.090 0.000 2.746 165 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 165 T C 1.377 176.128 174.700 0.085 0.000 1.039 165 T CA 1.471 63.612 62.100 0.068 0.000 1.142 165 T CB -0.498 68.397 68.868 0.045 0.000 0.866 165 T HN 0.508 nan 8.240 nan 0.000 0.444 166 F N 2.046 121.997 119.950 0.002 0.000 2.069 166 F HA -0.140 4.386 4.527 -0.003 0.000 0.298 166 F C 2.235 178.079 175.800 0.073 0.000 1.113 166 F CA 0.933 58.938 58.000 0.008 0.000 1.214 166 F CB -0.817 38.163 39.000 -0.033 0.000 0.978 166 F HN -0.083 nan 8.300 nan 0.000 0.474 167 V N -0.010 119.881 119.914 -0.039 0.000 2.343 167 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 167 V C 2.353 178.383 176.094 -0.106 0.000 1.051 167 V CA 2.412 64.723 62.300 0.018 0.000 1.036 167 V CB -1.136 30.903 31.823 0.361 0.000 0.654 167 V HN 0.466 nan 8.190 nan 0.000 0.451 168 T N 0.194 114.687 114.554 -0.100 0.000 2.821 168 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 168 T C 2.027 176.482 174.700 -0.409 0.000 1.046 168 T CA 1.546 63.401 62.100 -0.407 0.000 1.139 168 T CB -0.338 68.418 68.868 -0.188 0.000 0.871 168 T HN 0.571 nan 8.240 nan 0.000 0.454 169 A N 1.552 124.214 122.820 -0.263 0.000 1.873 169 A HA -0.069 4.248 4.320 -0.003 0.000 0.215 169 A C 2.318 179.752 177.584 -0.249 0.000 1.186 169 A CA 1.089 52.994 52.037 -0.221 0.000 0.616 169 A CB -0.389 18.533 19.000 -0.130 0.000 0.823 169 A HN 0.252 nan 8.150 nan 0.000 0.442 170 E N 0.083 120.084 120.200 -0.332 0.000 2.118 170 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 170 E C 2.234 178.708 176.600 -0.210 0.000 0.992 170 E CA 1.286 57.527 56.400 -0.265 0.000 0.804 170 E CB -0.501 29.003 29.700 -0.328 0.000 0.741 170 E HN 0.565 nan 8.360 nan 0.000 0.458 171 A N 0.517 123.168 122.820 -0.282 0.000 2.014 171 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 171 A C 2.162 179.587 177.584 -0.265 0.000 1.163 171 A CA 0.708 52.576 52.037 -0.281 0.000 0.652 171 A CB -0.322 18.428 19.000 -0.417 0.000 0.808 171 A HN 0.210 nan 8.150 nan 0.000 0.449 172 L N 0.268 121.315 121.223 -0.294 0.000 2.109 172 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 172 L C 2.326 179.105 176.870 -0.153 0.000 1.086 172 L CA 2.512 57.218 54.840 -0.223 0.000 0.760 172 L CB -0.535 41.391 42.059 -0.222 0.000 0.910 172 L HN 0.650 nan 8.230 nan 0.000 0.437 173 E N -1.074 119.043 120.200 -0.138 0.000 2.106 173 E HA -0.286 4.062 4.350 -0.003 0.000 0.192 173 E C 2.089 178.640 176.600 -0.082 0.000 0.984 173 E CA 1.389 57.730 56.400 -0.099 0.000 0.806 173 E CB -0.295 29.359 29.700 -0.077 0.000 0.750 173 E HN 0.631 nan 8.360 nan 0.000 0.458 174 Q N 0.727 120.475 119.800 -0.086 0.000 1.967 174 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 174 Q C 2.324 178.288 176.000 -0.059 0.000 0.985 174 Q CA 2.611 58.376 55.803 -0.064 0.000 0.839 174 Q CB -0.519 28.176 28.738 -0.073 0.000 0.906 174 Q HN 0.347 nan 8.270 nan 0.000 0.423 175 S N -0.451 115.208 115.700 -0.068 0.000 2.419 175 S HA -0.200 4.268 4.470 -0.003 0.000 0.235 175 S C 2.026 176.591 174.600 -0.058 0.000 1.019 175 S CA 1.616 59.784 58.200 -0.053 0.000 0.982 175 S CB -0.647 62.523 63.200 -0.049 0.000 0.789 175 S HN 0.511 nan 8.310 nan 0.000 0.490 176 S N 1.413 117.068 115.700 -0.075 0.000 2.400 176 S HA -0.102 4.366 4.470 -0.003 0.000 0.232 176 S C 0.837 175.394 174.600 -0.072 0.000 1.025 176 S CA 0.943 59.092 58.200 -0.084 0.000 0.993 176 S CB -0.344 62.795 63.200 -0.102 0.000 0.808 176 S HN 0.908 nan 8.310 nan 0.000 0.478 190 V N 0.901 120.877 119.914 0.102 0.000 3.263 190 V HA 0.223 4.341 4.120 -0.003 0.000 0.248 190 V C 2.082 178.240 176.094 0.106 0.000 1.145 190 V CA 1.208 63.558 62.300 0.083 0.000 1.107 190 V CB -0.406 31.449 31.823 0.055 0.000 0.797 190 V HN 0.432 nan 8.190 nan 0.000 0.467 191 F N 2.758 122.711 119.950 0.006 0.000 2.039 191 F HA -0.382 4.143 4.527 -0.003 0.000 0.296 191 F C 2.492 178.304 175.800 0.020 0.000 1.119 191 F CA 2.500 60.502 58.000 0.003 0.000 1.211 191 F CB -0.701 38.294 39.000 -0.008 0.000 0.956 191 F HN 0.115 nan 8.300 nan 0.000 0.496 192 A N -0.056 122.914 122.820 0.251 0.000 1.944 192 A HA -0.354 3.964 4.320 -0.003 0.000 0.222 192 A C 2.053 179.681 177.584 0.072 0.000 1.237 192 A CA 2.568 54.689 52.037 0.141 0.000 0.668 192 A CB -1.347 17.747 19.000 0.158 0.000 0.830 192 A HN 0.671 nan 8.150 nan 0.000 0.471 193 D N -1.195 119.235 120.400 0.049 0.000 2.137 193 D HA -0.098 4.540 4.640 -0.003 0.000 0.202 193 D C 2.253 178.533 176.300 -0.033 0.000 0.970 193 D CA 1.331 55.338 54.000 0.013 0.000 0.837 193 D CB -0.282 40.516 40.800 -0.002 0.000 0.981 193 D HN 0.679 nan 8.370 nan 0.000 0.475 194 Q N 0.457 120.216 119.800 -0.070 0.000 2.079 194 Q HA -0.043 4.295 4.340 -0.003 0.000 0.200 194 Q C 2.422 178.351 176.000 -0.118 0.000 0.974 194 Q CA 0.464 56.212 55.803 -0.092 0.000 0.840 194 Q CB 0.110 28.777 28.738 -0.117 0.000 0.898 194 Q HN 0.272 nan 8.270 nan 0.000 0.430 195 L N 0.685 121.745 121.223 -0.271 0.000 2.044 195 L HA -0.181 4.157 4.340 -0.003 0.000 0.205 195 L C 2.641 179.520 176.870 0.015 0.000 1.075 195 L CA 1.622 56.300 54.840 -0.270 0.000 0.747 195 L CB -0.600 41.139 42.059 -0.534 0.000 0.903 195 L HN 0.366 nan 8.230 nan 0.000 0.435 196 H N 0.121 119.145 119.070 -0.076 0.000 2.353 196 H HA -0.160 4.394 4.556 -0.004 0.000 0.298 196 H C 1.874 177.202 175.328 -0.000 0.000 1.103 196 H CA 1.925 57.962 56.048 -0.019 0.000 1.293 196 H CB -0.466 29.289 29.762 -0.012 0.000 1.372 196 H HN 0.377 nan 8.280 nan 0.000 0.501 197 G N -1.013 107.859 108.800 0.120 0.000 2.403 197 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.216 197 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.216 197 G C 1.798 176.736 174.900 0.065 0.000 1.154 197 G CA 0.603 45.716 45.100 0.022 0.000 0.784 197 G HN 0.545 nan 8.290 nan 0.000 0.538 198 Y N 1.301 121.574 120.300 -0.045 0.000 2.114 198 Y HA -0.158 4.391 4.550 -0.001 0.000 0.282 198 Y C 2.513 178.380 175.900 -0.055 0.000 1.165 198 Y CA 1.637 59.696 58.100 -0.068 0.000 1.148 198 Y CB -0.185 38.209 38.460 -0.109 0.000 0.972 198 Y HN 0.118 nan 8.280 nan 0.000 0.504 199 L N 0.001 121.332 121.223 0.180 0.000 2.093 199 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 199 L C 2.787 179.671 176.870 0.024 0.000 1.085 199 L CA 1.554 56.446 54.840 0.086 0.000 0.755 199 L CB -1.101 41.020 42.059 0.104 0.000 0.904 199 L HN 0.225 nan 8.230 nan 0.000 0.435 200 K N -0.103 120.340 120.400 0.072 0.000 2.280 200 K HA -0.121 4.197 4.320 -0.003 0.000 0.202 200 K C 1.987 178.583 176.600 -0.007 0.000 1.047 200 K CA 1.871 58.193 56.287 0.058 0.000 0.942 200 K CB -0.952 31.603 32.500 0.092 0.000 0.739 200 K HN 0.370 nan 8.250 nan 0.000 0.457 201 S N 0.235 115.892 115.700 -0.072 0.000 2.527 201 S HA 0.162 4.630 4.470 -0.003 0.000 0.222 201 S C 0.502 175.034 174.600 -0.113 0.000 0.985 201 S CA -0.428 57.708 58.200 -0.107 0.000 0.921 201 S CB -0.155 62.944 63.200 -0.169 0.000 0.772 201 S HN 0.361 nan 8.310 nan 0.000 0.529 202 L N 2.685 123.835 121.223 -0.121 0.000 2.529 202 L HA 0.145 4.483 4.340 -0.003 0.000 0.287 202 L C -2.305 174.598 176.870 0.056 0.000 1.241 202 L CA -1.874 52.919 54.840 -0.078 0.000 0.857 202 L CB -0.908 41.113 42.059 -0.064 0.000 1.113 202 L HN -0.031 nan 8.230 nan 0.000 0.504 203 P HA 0.017 nan 4.420 nan 0.000 0.257 203 P C 0.255 177.645 177.300 0.150 0.000 1.269 203 P CA 0.158 63.341 63.100 0.139 0.000 1.122 203 P CB 0.217 32.021 31.700 0.174 0.000 1.285 204 A N 3.278 126.154 122.820 0.093 0.000 2.186 204 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 204 A C 1.709 179.324 177.584 0.050 0.000 1.159 204 A CA 1.909 53.997 52.037 0.086 0.000 0.680 204 A CB -0.991 18.046 19.000 0.062 0.000 0.787 204 A HN 0.442 nan 8.150 nan 0.000 0.467 205 T N -2.163 112.407 114.554 0.027 0.000 3.054 205 T HA 0.057 4.405 4.350 -0.003 0.000 0.259 205 T C 1.830 176.484 174.700 -0.076 0.000 1.092 205 T CA 1.224 63.315 62.100 -0.015 0.000 1.121 205 T CB 0.159 69.019 68.868 -0.012 0.000 0.912 205 T HN 0.388 nan 8.240 nan 0.000 0.489 206 S N 0.361 115.986 115.700 -0.124 0.000 2.545 206 S HA 0.340 4.808 4.470 -0.003 0.000 0.232 206 S C 0.190 174.397 174.600 -0.656 0.000 1.070 206 S CA -0.237 57.727 58.200 -0.394 0.000 0.923 206 S CB 0.077 62.999 63.200 -0.464 0.000 0.806 206 S HN 0.451 nan 8.310 nan 0.000 0.506 207 F N 2.569 122.524 119.950 0.009 0.000 2.438 207 F HA 0.378 4.904 4.527 -0.002 0.000 0.315 207 F C -1.814 173.999 175.800 0.022 0.000 1.258 207 F CA -2.187 55.823 58.000 0.016 0.000 1.180 207 F CB 0.961 39.972 39.000 0.018 0.000 1.412 207 F HN 0.053 nan 8.300 nan 0.000 0.544 208 P HA -0.172 nan 4.420 nan 0.000 0.214 208 P C 1.024 178.387 177.300 0.105 0.000 1.162 208 P CA 1.577 64.724 63.100 0.080 0.000 0.879 208 P CB 0.369 32.082 31.700 0.022 0.000 0.786 209 N N -0.293 118.454 118.700 0.078 0.000 2.120 209 N HA -0.114 4.624 4.740 -0.003 0.000 0.188 209 N C 1.870 177.453 175.510 0.120 0.000 1.024 209 N CA 0.999 54.089 53.050 0.067 0.000 0.852 209 N CB -0.687 37.823 38.487 0.039 0.000 1.003 209 N HN 0.052 nan 8.380 nan 0.000 0.424 210 L N 1.251 122.564 121.223 0.150 0.000 2.012 210 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 210 L C 2.434 179.375 176.870 0.119 0.000 1.073 210 L CA 1.113 56.034 54.840 0.135 0.000 0.748 210 L CB -0.979 41.175 42.059 0.158 0.000 0.891 210 L HN -0.040 nan 8.230 nan 0.000 0.431 211 V N -1.343 118.653 119.914 0.137 0.000 2.343 211 V HA -0.327 3.791 4.120 -0.003 0.000 0.247 211 V C 2.431 178.595 176.094 0.116 0.000 1.051 211 V CA 2.005 64.371 62.300 0.109 0.000 1.036 211 V CB -0.971 30.915 31.823 0.105 0.000 0.654 211 V HN 0.614 nan 8.190 nan 0.000 0.451 212 H N -0.482 118.613 119.070 0.041 0.000 2.495 212 H HA 0.065 4.619 4.556 -0.004 0.000 0.287 212 H C 1.584 176.921 175.328 0.015 0.000 1.033 212 H CA 0.967 57.032 56.048 0.029 0.000 1.307 212 H CB 0.117 29.896 29.762 0.027 0.000 1.401 212 H HN 0.387 nan 8.280 nan 0.000 0.555 213 L N -0.244 121.105 121.223 0.211 0.000 2.857 213 L HA 0.365 4.703 4.340 -0.003 0.000 0.249 213 L C 2.198 179.074 176.870 0.010 0.000 1.172 213 L CA 0.257 55.177 54.840 0.133 0.000 0.980 213 L CB 0.392 42.521 42.059 0.117 0.000 1.299 213 L HN 0.275 nan 8.230 nan 0.000 0.535 214 A N 0.994 123.801 122.820 -0.022 0.000 1.917 214 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 214 A C 2.320 179.662 177.584 -0.402 0.000 1.182 214 A CA 2.155 54.118 52.037 -0.123 0.000 0.633 214 A CB -0.976 18.007 19.000 -0.028 0.000 0.819 214 A HN 0.444 nan 8.150 nan 0.000 0.448 215 G N -0.039 108.508 108.800 -0.422 0.000 2.552 215 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.216 215 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.216 215 G C -0.206 174.548 174.900 -0.243 0.000 1.240 215 G CA 1.298 46.107 45.100 -0.486 0.000 0.796 215 G HN 0.482 nan 8.290 nan 0.000 0.568 216 P HA -0.087 nan 4.420 nan 0.000 0.215 216 P C 1.990 179.270 177.300 -0.032 0.000 1.157 216 P CA 0.890 63.968 63.100 -0.037 0.000 0.874 216 P CB -0.136 31.564 31.700 0.002 0.000 0.790 217 I N -0.808 119.737 120.570 -0.041 0.000 2.185 217 I HA -0.316 3.852 4.170 -0.003 0.000 0.246 217 I C 2.261 178.371 176.117 -0.011 0.000 1.088 217 I CA 2.447 63.738 61.300 -0.016 0.000 1.347 217 I CB -1.000 36.992 38.000 -0.014 0.000 1.041 217 I HN 0.184 nan 8.210 nan 0.000 0.415 218 T N -3.293 111.228 114.554 -0.056 0.000 2.988 218 T HA 0.050 4.398 4.350 -0.003 0.000 0.240 218 T C 1.111 175.829 174.700 0.031 0.000 1.014 218 T CA 0.506 62.601 62.100 -0.009 0.000 1.155 218 T CB -0.221 68.626 68.868 -0.034 0.000 0.872 218 T HN 0.309 nan 8.240 nan 0.000 0.440 219 S N 1.124 116.827 115.700 0.004 0.000 2.143 219 S HA 0.542 5.010 4.470 -0.003 0.000 0.188 219 S C -0.440 174.182 174.600 0.037 0.000 1.431 219 S CA -0.837 57.393 58.200 0.050 0.000 1.253 219 S CB -0.441 62.819 63.200 0.100 0.000 1.137 219 S HN 0.429 nan 8.310 nan 0.000 0.457 220 L N 2.096 123.341 121.223 0.036 0.000 2.290 220 L HA 0.352 4.690 4.340 -0.003 0.000 0.284 220 L C 0.230 177.129 176.870 0.049 0.000 1.078 220 L CA -0.564 54.300 54.840 0.041 0.000 0.815 220 L CB 0.816 42.901 42.059 0.044 0.000 1.162 220 L HN 0.471 nan 8.230 nan 0.000 0.435 221 D N 2.245 122.674 120.400 0.049 0.000 2.648 221 D HA -0.125 4.513 4.640 -0.003 0.000 0.229 221 D C 1.123 177.459 176.300 0.060 0.000 1.119 221 D CA 0.569 54.599 54.000 0.050 0.000 0.850 221 D CB 1.057 41.887 40.800 0.050 0.000 1.169 221 D HN 0.489 nan 8.370 nan 0.000 0.489 222 S N 2.325 118.056 115.700 0.050 0.000 2.353 222 S HA -0.179 4.289 4.470 -0.003 0.000 0.222 222 S C 1.221 175.876 174.600 0.091 0.000 1.035 222 S CA 1.186 59.418 58.200 0.054 0.000 1.025 222 S CB -0.158 63.053 63.200 0.019 0.000 0.902 222 S HN 0.603 nan 8.310 nan 0.000 0.440 223 D N 0.497 120.943 120.400 0.076 0.000 2.149 223 D HA -0.096 4.542 4.640 -0.003 0.000 0.198 223 D C 2.115 178.512 176.300 0.161 0.000 0.990 223 D CA 0.835 54.902 54.000 0.111 0.000 0.839 223 D CB -0.243 40.599 40.800 0.070 0.000 0.948 223 D HN 0.092 nan 8.370 nan 0.000 0.460 224 R N 1.249 121.819 120.500 0.117 0.000 2.092 224 R HA 0.024 4.362 4.340 -0.003 0.000 0.231 224 R C 2.052 178.429 176.300 0.129 0.000 1.119 224 R CA 1.141 57.306 56.100 0.107 0.000 0.970 224 R CB -0.187 30.158 30.300 0.074 0.000 0.864 224 R HN 0.144 nan 8.270 nan 0.000 0.440 225 R N -1.056 119.530 120.500 0.142 0.000 2.066 225 R HA -0.113 4.225 4.340 -0.003 0.000 0.232 225 R C 2.243 178.696 176.300 0.256 0.000 1.131 225 R CA 1.487 57.684 56.100 0.162 0.000 0.955 225 R CB -0.792 29.590 30.300 0.137 0.000 0.851 225 R HN 0.195 nan 8.270 nan 0.000 0.432 226 F N 2.788 122.819 119.950 0.134 0.000 2.043 226 F HA -0.229 4.296 4.527 -0.004 0.000 0.297 226 F C 2.362 178.325 175.800 0.271 0.000 1.121 226 F CA 1.727 59.858 58.000 0.219 0.000 1.199 226 F CB -0.151 38.910 39.000 0.103 0.000 0.968 226 F HN -0.088 nan 8.300 nan 0.000 0.478 227 E N 0.411 120.746 120.200 0.224 0.000 2.160 227 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 227 E C 2.530 179.120 176.600 -0.016 0.000 0.991 227 E CA 1.066 57.508 56.400 0.070 0.000 0.810 227 E CB -0.764 29.011 29.700 0.125 0.000 0.742 227 E HN 0.485 nan 8.360 nan 0.000 0.466 228 L N 0.116 121.357 121.223 0.029 0.000 2.027 228 L HA -0.105 4.232 4.340 -0.003 0.000 0.206 228 L C 2.351 179.170 176.870 -0.085 0.000 1.074 228 L CA 1.529 56.367 54.840 -0.004 0.000 0.745 228 L CB -0.592 41.490 42.059 0.038 0.000 0.898 228 L HN 0.192 nan 8.230 nan 0.000 0.433 229 G N -0.618 108.137 108.800 -0.075 0.000 2.408 229 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 229 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 229 G C 1.607 176.025 174.900 -0.803 0.000 1.150 229 G CA 0.311 45.185 45.100 -0.376 0.000 0.776 229 G HN 0.256 nan 8.290 nan 0.000 0.542 230 L N 0.073 120.911 121.223 -0.643 0.000 2.017 230 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 230 L C 2.903 179.564 176.870 -0.347 0.000 1.073 230 L CA 1.938 56.434 54.840 -0.573 0.000 0.745 230 L CB -0.198 41.597 42.059 -0.439 0.000 0.894 230 L HN 0.314 nan 8.230 nan 0.000 0.432 231 E N 0.657 120.721 120.200 -0.228 0.000 2.077 231 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 231 E C 2.008 178.526 176.600 -0.136 0.000 0.989 231 E CA 1.439 57.758 56.400 -0.135 0.000 0.800 231 E CB -0.272 29.381 29.700 -0.078 0.000 0.746 231 E HN 0.456 nan 8.360 nan 0.000 0.452 232 I N 0.255 120.721 120.570 -0.174 0.000 2.127 232 I HA -0.296 3.872 4.170 -0.003 0.000 0.241 232 I C 2.384 178.410 176.117 -0.151 0.000 1.075 232 I CA 1.351 62.565 61.300 -0.145 0.000 1.334 232 I CB -0.327 37.581 38.000 -0.152 0.000 1.040 232 I HN 0.178 nan 8.210 nan 0.000 0.405 233 I N 0.320 120.740 120.570 -0.251 0.000 2.179 233 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 233 I C 2.453 178.513 176.117 -0.096 0.000 1.088 233 I CA 1.159 62.339 61.300 -0.200 0.000 1.357 233 I CB -0.290 37.514 38.000 -0.327 0.000 1.051 233 I HN 0.175 nan 8.210 nan 0.000 0.409 234 I N 1.167 121.675 120.570 -0.103 0.000 2.208 234 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 234 I C 2.832 179.002 176.117 0.089 0.000 1.097 234 I CA 1.804 63.113 61.300 0.014 0.000 1.363 234 I CB -1.412 36.570 38.000 -0.029 0.000 1.051 234 I HN 0.203 nan 8.210 nan 0.000 0.413 235 A N 0.734 123.569 122.820 0.024 0.000 1.969 235 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 235 A C 2.491 180.091 177.584 0.027 0.000 1.169 235 A CA 1.676 53.732 52.037 0.031 0.000 0.635 235 A CB -1.187 17.815 19.000 0.002 0.000 0.810 235 A HN 0.436 nan 8.150 nan 0.000 0.445 236 G N -0.104 108.703 108.800 0.012 0.000 2.402 236 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.216 236 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.216 236 G C 1.544 176.463 174.900 0.032 0.000 1.162 236 G CA 0.978 46.086 45.100 0.015 0.000 0.777 236 G HN 0.428 nan 8.290 nan 0.000 0.539 237 L N -0.124 121.135 121.223 0.060 0.000 2.017 237 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 237 L C 2.920 179.795 176.870 0.009 0.000 1.073 237 L CA 0.632 55.517 54.840 0.074 0.000 0.745 237 L CB -0.443 41.740 42.059 0.206 0.000 0.894 237 L HN 0.174 nan 8.230 nan 0.000 0.432 238 L N -0.371 120.867 121.223 0.025 0.000 2.017 238 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 238 L C 2.916 179.761 176.870 -0.041 0.000 1.073 238 L CA 1.206 56.010 54.840 -0.059 0.000 0.745 238 L CB -0.780 41.282 42.059 0.005 0.000 0.894 238 L HN 0.244 nan 8.230 nan 0.000 0.432 239 A N 0.131 122.947 122.820 -0.006 0.000 1.948 239 A HA -0.190 4.128 4.320 -0.003 0.000 0.220 239 A C 2.249 179.833 177.584 0.001 0.000 1.177 239 A CA 2.029 54.065 52.037 -0.002 0.000 0.636 239 A CB -1.090 17.913 19.000 0.006 0.000 0.815 239 A HN 0.497 nan 8.150 nan 0.000 0.449 240 G N -2.036 106.767 108.800 0.005 0.000 2.838 240 G HA2 0.335 4.293 3.960 -0.003 0.000 0.210 240 G HA3 0.335 4.293 3.960 -0.003 0.000 0.210 240 G C 1.354 176.280 174.900 0.043 0.000 1.153 240 G CA 1.055 46.173 45.100 0.030 0.000 0.778 240 G HN 0.698 nan 8.290 nan 0.000 0.539 241 A N -0.016 122.793 122.820 -0.019 0.000 1.843 241 A HA 0.627 4.945 4.320 -0.003 0.000 0.213 241 A C 1.359 178.932 177.584 -0.018 0.000 1.239 241 A CA 1.678 53.698 52.037 -0.029 0.000 0.606 241 A CB -0.395 18.508 19.000 -0.160 0.000 0.903 241 A HN 1.561 nan 8.150 nan 0.000 0.455 242 G N 0.000 108.769 108.800 -0.051 0.000 5.446 242 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 242 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 242 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925