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 1kfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLTKHEQDIL LKELGPHVDT PAHIVETGLG AYHALFTAHP QYISHFSRLE DATA SEQUENCE GHTIENVMQS DGIKHYARTL TEAIVHMLKE ISNDAEVKKI AAQYGKDHTS DATA SEQUENCE RKVTKDEFMS GEPIFTKYFQ NLVADAEGKA AVEKFLKHVF PMMAAEI 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.587 174.700 -0.189 0.000 1.109 1 T CA 0.000 61.818 62.100 -0.469 0.000 1.349 1 T CB 0.000 68.545 68.868 -0.538 0.000 0.612 2 L N 3.394 124.532 121.223 -0.141 0.000 2.525 2 L HA 0.260 4.600 4.340 0.001 0.000 0.278 2 L C 1.565 178.417 176.870 -0.031 0.000 1.218 2 L CA -0.026 54.787 54.840 -0.045 0.000 0.878 2 L CB 0.486 42.536 42.059 -0.016 0.000 1.127 2 L HN 0.939 nan 8.230 nan 0.000 0.492 3 T N -0.233 114.318 114.554 -0.005 0.000 2.788 3 T HA 0.141 4.492 4.350 0.001 0.000 0.287 3 T C 1.041 175.752 174.700 0.017 0.000 1.007 3 T CA -0.669 61.440 62.100 0.016 0.000 1.005 3 T CB 1.150 70.046 68.868 0.045 0.000 1.012 3 T HN 0.540 nan 8.240 nan 0.000 0.530 4 K N -0.446 119.973 120.400 0.031 0.000 2.103 4 K HA -0.179 4.141 4.320 0.001 0.000 0.207 4 K C 2.200 178.823 176.600 0.038 0.000 1.048 4 K CA 1.777 58.079 56.287 0.026 0.000 0.930 4 K CB -0.432 32.088 32.500 0.033 0.000 0.716 4 K HN 0.800 nan 8.250 nan 0.000 0.444 5 H N 1.331 120.392 119.070 -0.015 0.000 2.357 5 H HA -0.056 4.500 4.556 0.001 0.000 0.301 5 H C 1.617 176.932 175.328 -0.020 0.000 1.082 5 H CA 1.811 57.850 56.048 -0.015 0.000 1.342 5 H CB 0.179 29.935 29.762 -0.010 0.000 1.389 5 H HN 0.218 nan 8.280 nan 0.000 0.511 6 E N -0.035 120.109 120.200 -0.094 0.000 2.077 6 E HA -0.254 4.097 4.350 0.001 0.000 0.193 6 E C 2.296 178.796 176.600 -0.167 0.000 0.989 6 E CA 1.154 57.469 56.400 -0.143 0.000 0.800 6 E CB -0.069 29.613 29.700 -0.031 0.000 0.746 6 E HN 0.640 nan 8.360 nan 0.000 0.452 7 Q N 0.980 120.705 119.800 -0.125 0.000 2.050 7 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 7 Q C 1.761 177.671 176.000 -0.151 0.000 0.980 7 Q CA 2.041 57.760 55.803 -0.140 0.000 0.840 7 Q CB -0.050 28.632 28.738 -0.092 0.000 0.898 7 Q HN 0.149 nan 8.270 nan 0.000 0.424 8 D N -0.285 120.029 120.400 -0.143 0.000 2.097 8 D HA -0.178 4.463 4.640 0.001 0.000 0.195 8 D C 1.753 177.956 176.300 -0.163 0.000 0.989 8 D CA 1.311 55.234 54.000 -0.128 0.000 0.827 8 D CB -0.111 40.633 40.800 -0.093 0.000 0.966 8 D HN 0.303 nan 8.370 nan 0.000 0.456 9 I N 0.056 120.467 120.570 -0.266 0.000 2.163 9 I HA -0.180 3.991 4.170 0.001 0.000 0.243 9 I C 2.175 178.205 176.117 -0.145 0.000 1.085 9 I CA 0.722 61.882 61.300 -0.233 0.000 1.347 9 I CB -0.440 37.352 38.000 -0.347 0.000 1.044 9 I HN 0.185 nan 8.210 nan 0.000 0.408 10 L N -0.315 120.814 121.223 -0.157 0.000 2.083 10 L HA -0.155 4.185 4.340 0.001 0.000 0.209 10 L C 2.259 179.056 176.870 -0.123 0.000 1.083 10 L CA 1.752 56.510 54.840 -0.137 0.000 0.752 10 L CB -0.640 41.301 42.059 -0.197 0.000 0.899 10 L HN 0.186 nan 8.230 nan 0.000 0.433 11 L N -0.945 120.199 121.223 -0.131 0.000 2.046 11 L HA -0.203 4.138 4.340 0.001 0.000 0.208 11 L C 2.578 179.416 176.870 -0.054 0.000 1.077 11 L CA 0.964 55.749 54.840 -0.093 0.000 0.747 11 L CB -0.570 41.438 42.059 -0.084 0.000 0.896 11 L HN 0.179 nan 8.230 nan 0.000 0.432 12 K N 0.244 120.609 120.400 -0.058 0.000 2.057 12 K HA -0.154 4.167 4.320 0.001 0.000 0.207 12 K C 1.897 178.485 176.600 -0.020 0.000 1.049 12 K CA 1.394 57.659 56.287 -0.037 0.000 0.931 12 K CB -0.274 32.200 32.500 -0.043 0.000 0.714 12 K HN 0.452 nan 8.250 nan 0.000 0.440 13 E N 0.359 120.550 120.200 -0.016 0.000 2.216 13 E HA -0.004 4.347 4.350 0.001 0.000 0.192 13 E C 2.000 178.654 176.600 0.090 0.000 0.988 13 E CA 0.332 56.745 56.400 0.022 0.000 0.834 13 E CB 0.069 29.776 29.700 0.013 0.000 0.772 13 E HN 0.166 nan 8.360 nan 0.000 0.479 14 L N 0.354 121.617 121.223 0.067 0.000 2.418 14 L HA 0.047 4.387 4.340 0.001 0.000 0.218 14 L C 2.393 179.332 176.870 0.116 0.000 1.125 14 L CA 0.328 55.250 54.840 0.136 0.000 0.835 14 L CB -0.323 41.773 42.059 0.060 0.000 0.953 14 L HN 0.199 nan 8.230 nan 0.000 0.454 15 G N 1.745 110.569 108.800 0.040 0.000 2.491 15 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 15 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 15 G C -0.856 174.043 174.900 -0.001 0.000 1.180 15 G CA 0.726 45.836 45.100 0.017 0.000 0.774 15 G HN 0.324 nan 8.290 nan 0.000 0.562 16 P HA 0.045 nan 4.420 nan 0.000 0.242 16 P C 0.761 177.831 177.300 -0.383 0.000 1.197 16 P CA 0.814 63.800 63.100 -0.190 0.000 0.765 16 P CB 0.045 31.579 31.700 -0.277 0.000 0.936 17 H N -1.182 117.870 119.070 -0.030 0.000 2.648 17 H HA 0.199 4.756 4.556 0.001 0.000 0.265 17 H C 1.143 176.511 175.328 0.068 0.000 0.961 17 H CA 0.634 56.653 56.048 -0.049 0.000 1.185 17 H CB 0.847 30.591 29.762 -0.030 0.000 1.449 17 H HN 0.060 nan 8.280 nan 0.000 0.523 18 V N -0.934 119.079 119.914 0.166 0.000 3.111 18 V HA 0.147 4.268 4.120 0.001 0.000 0.343 18 V C 0.717 176.878 176.094 0.113 0.000 1.417 18 V CA -0.071 62.319 62.300 0.150 0.000 1.142 18 V CB 0.650 32.549 31.823 0.127 0.000 1.114 18 V HN 0.054 nan 8.190 nan 0.000 0.520 19 D N 1.568 122.045 120.400 0.128 0.000 2.255 19 D HA 0.036 4.677 4.640 0.001 0.000 0.224 19 D C 1.323 177.646 176.300 0.038 0.000 0.997 19 D CA 1.681 55.728 54.000 0.077 0.000 0.906 19 D CB -1.078 39.765 40.800 0.072 0.000 1.047 19 D HN 0.595 nan 8.370 nan 0.000 0.458 20 T N -1.979 112.572 114.554 -0.005 0.000 2.899 20 T HA 0.317 4.668 4.350 0.001 0.000 0.295 20 T C -1.886 172.788 174.700 -0.043 0.000 1.033 20 T CA -1.404 60.635 62.100 -0.102 0.000 1.084 20 T CB 1.763 70.435 68.868 -0.326 0.000 0.979 20 T HN -0.234 nan 8.240 nan 0.000 0.532 21 P HA -0.115 nan 4.420 nan 0.000 0.216 21 P C 1.678 178.982 177.300 0.007 0.000 1.153 21 P CA 1.728 64.826 63.100 -0.004 0.000 0.858 21 P CB -0.280 31.414 31.700 -0.011 0.000 0.789 22 A N -1.051 121.747 122.820 -0.036 0.000 1.902 22 A HA -0.247 4.074 4.320 0.001 0.000 0.217 22 A C 2.055 179.701 177.584 0.103 0.000 1.181 22 A CA 1.659 53.697 52.037 0.002 0.000 0.623 22 A CB -1.865 17.110 19.000 -0.043 0.000 0.818 22 A HN 0.289 nan 8.150 nan 0.000 0.443 23 H N -0.889 118.202 119.070 0.034 0.000 2.387 23 H HA -0.029 4.528 4.556 0.001 0.000 0.299 23 H C 2.001 177.373 175.328 0.074 0.000 1.090 23 H CA 1.089 57.168 56.048 0.052 0.000 1.332 23 H CB -0.093 29.690 29.762 0.035 0.000 1.386 23 H HN 0.444 nan 8.280 nan 0.000 0.516 24 I N 0.115 120.798 120.570 0.188 0.000 2.163 24 I HA -0.269 3.902 4.170 0.001 0.000 0.243 24 I C 2.254 178.443 176.117 0.120 0.000 1.085 24 I CA 0.922 62.305 61.300 0.138 0.000 1.347 24 I CB -0.137 37.920 38.000 0.095 0.000 1.044 24 I HN 0.095 nan 8.210 nan 0.000 0.408 25 V N 0.547 120.523 119.914 0.103 0.000 2.358 25 V HA -0.268 3.852 4.120 0.001 0.000 0.246 25 V C 2.325 178.475 176.094 0.094 0.000 1.047 25 V CA 1.877 64.232 62.300 0.092 0.000 1.035 25 V CB -0.659 31.209 31.823 0.074 0.000 0.658 25 V HN 0.420 nan 8.190 nan 0.000 0.452 26 E N -0.173 120.093 120.200 0.109 0.000 2.085 26 E HA -0.209 4.142 4.350 0.001 0.000 0.194 26 E C 2.312 178.961 176.600 0.081 0.000 0.994 26 E CA 1.877 58.334 56.400 0.095 0.000 0.801 26 E CB -0.284 29.492 29.700 0.126 0.000 0.743 26 E HN 0.557 nan 8.360 nan 0.000 0.453 27 T N -0.159 114.461 114.554 0.110 0.000 2.708 27 T HA -0.126 4.225 4.350 0.001 0.000 0.266 27 T C 1.854 176.572 174.700 0.031 0.000 1.037 27 T CA 1.257 63.422 62.100 0.109 0.000 1.146 27 T CB -0.524 68.448 68.868 0.172 0.000 0.865 27 T HN 0.389 nan 8.240 nan 0.000 0.435 28 G N 1.075 109.899 108.800 0.039 0.000 2.422 28 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 28 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 28 G C 1.514 176.373 174.900 -0.067 0.000 1.146 28 G CA 0.397 45.482 45.100 -0.025 0.000 0.769 28 G HN 0.430 nan 8.290 nan 0.000 0.547 29 L N 0.716 121.941 121.223 0.002 0.000 2.017 29 L HA -0.003 4.338 4.340 0.001 0.000 0.208 29 L C 3.185 179.988 176.870 -0.110 0.000 1.073 29 L CA 1.117 55.967 54.840 0.018 0.000 0.745 29 L CB -0.692 41.387 42.059 0.034 0.000 0.894 29 L HN 0.320 nan 8.230 nan 0.000 0.432 30 G N -0.534 108.135 108.800 -0.219 0.000 2.418 30 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 30 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 30 G C 1.767 176.039 174.900 -1.046 0.000 1.158 30 G CA 0.834 45.689 45.100 -0.409 0.000 0.771 30 G HN 0.472 nan 8.290 nan 0.000 0.545 31 A N 0.146 122.132 122.820 -1.391 0.000 1.877 31 A HA 0.001 4.322 4.320 0.001 0.000 0.216 31 A C 2.256 179.430 177.584 -0.684 0.000 1.186 31 A CA 1.587 52.770 52.037 -1.423 0.000 0.620 31 A CB -0.659 17.505 19.000 -1.394 0.000 0.822 31 A HN 0.366 nan 8.150 nan 0.000 0.443 32 Y N -0.751 119.284 120.300 -0.442 0.000 2.242 32 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 32 Y C 2.457 178.032 175.900 -0.542 0.000 1.137 32 Y CA 1.184 58.965 58.100 -0.532 0.000 1.181 32 Y CB -0.716 37.445 38.460 -0.497 0.000 0.989 32 Y HN 0.578 nan 8.280 nan 0.000 0.527 33 H N -0.152 118.798 119.070 -0.201 0.000 2.319 33 H HA -0.191 4.366 4.556 0.001 0.000 0.299 33 H C 2.189 177.450 175.328 -0.112 0.000 1.092 33 H CA 1.562 57.554 56.048 -0.093 0.000 1.302 33 H CB -0.079 29.634 29.762 -0.080 0.000 1.373 33 H HN 0.332 nan 8.280 nan 0.000 0.497 34 A N 1.187 123.929 122.820 -0.130 0.000 1.908 34 A HA -0.157 4.164 4.320 0.001 0.000 0.218 34 A C 2.580 180.099 177.584 -0.108 0.000 1.181 34 A CA 1.503 53.480 52.037 -0.100 0.000 0.627 34 A CB -0.881 18.081 19.000 -0.063 0.000 0.818 34 A HN 0.443 nan 8.150 nan 0.000 0.445 35 L N -1.668 119.484 121.223 -0.118 0.000 2.046 35 L HA -0.060 4.280 4.340 0.001 0.000 0.208 35 L C 1.932 178.774 176.870 -0.047 0.000 1.077 35 L CA 1.951 56.751 54.840 -0.067 0.000 0.747 35 L CB -0.558 41.462 42.059 -0.066 0.000 0.896 35 L HN 0.327 nan 8.230 nan 0.000 0.432 36 F N -1.140 118.782 119.950 -0.046 0.000 2.615 36 F HA 0.047 4.574 4.527 0.001 0.000 0.297 36 F C 2.393 178.070 175.800 -0.205 0.000 1.124 36 F CA 0.862 58.790 58.000 -0.119 0.000 1.451 36 F CB -1.517 37.404 39.000 -0.131 0.000 1.103 36 F HN 0.013 nan 8.300 nan 0.000 0.569 37 T N -0.401 114.081 114.554 -0.119 0.000 2.896 37 T HA 0.003 4.354 4.350 0.001 0.000 0.263 37 T C 2.273 176.866 174.700 -0.178 0.000 1.050 37 T CA 1.185 63.175 62.100 -0.183 0.000 1.140 37 T CB -0.220 68.489 68.868 -0.265 0.000 0.877 37 T HN 0.230 nan 8.240 nan 0.000 0.457 38 A N 0.464 123.153 122.820 -0.219 0.000 1.975 38 A HA 0.029 4.350 4.320 0.001 0.000 0.215 38 A C 0.868 178.044 177.584 -0.680 0.000 1.170 38 A CA 0.745 52.537 52.037 -0.408 0.000 0.656 38 A CB -0.015 18.741 19.000 -0.407 0.000 0.821 38 A HN 0.535 nan 8.150 nan 0.000 0.449 39 H N -1.384 117.522 119.070 -0.274 0.000 2.429 39 H HA 0.203 4.760 4.556 0.001 0.000 0.231 39 H C -2.271 172.859 175.328 -0.330 0.000 1.416 39 H CA -1.481 54.252 56.048 -0.524 0.000 1.443 39 H CB 0.622 29.551 29.762 -1.389 0.000 1.591 39 H HN 0.258 nan 8.280 nan 0.000 0.507 40 P HA -0.146 nan 4.420 nan 0.000 0.219 40 P C 1.298 178.550 177.300 -0.080 0.000 1.146 40 P CA 1.185 64.246 63.100 -0.066 0.000 0.808 40 P CB 0.425 32.082 31.700 -0.073 0.000 0.779 41 Q N -2.042 117.724 119.800 -0.057 0.000 2.364 41 Q HA -0.143 4.197 4.340 0.001 0.000 0.207 41 Q C 1.432 177.397 176.000 -0.059 0.000 0.970 41 Q CA 0.834 56.619 55.803 -0.030 0.000 0.888 41 Q CB -0.409 28.359 28.738 0.051 0.000 0.951 41 Q HN 0.351 nan 8.270 nan 0.000 0.469 42 Y N 0.062 120.298 120.300 -0.107 0.000 2.516 42 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 42 Y C 1.840 177.703 175.900 -0.062 0.000 1.131 42 Y CA -0.246 57.797 58.100 -0.096 0.000 1.281 42 Y CB -0.426 38.261 38.460 0.380 0.000 1.013 42 Y HN 0.136 nan 8.280 nan 0.000 0.554 43 I N 0.025 120.500 120.570 -0.159 0.000 2.151 43 I HA -0.360 3.810 4.170 0.001 0.000 0.243 43 I C 2.358 178.413 176.117 -0.103 0.000 1.080 43 I CA 2.068 63.069 61.300 -0.499 0.000 1.339 43 I CB -0.553 37.081 38.000 -0.610 0.000 1.039 43 I HN 0.178 nan 8.210 nan 0.000 0.409 44 S N -0.762 114.890 115.700 -0.081 0.000 2.547 44 S HA -0.161 4.309 4.470 0.001 0.000 0.235 44 S C 1.494 176.215 174.600 0.202 0.000 0.980 44 S CA 0.759 58.985 58.200 0.043 0.000 0.941 44 S CB -0.958 62.260 63.200 0.030 0.000 0.763 44 S HN 0.584 nan 8.310 nan 0.000 0.532 45 H N -0.759 118.414 119.070 0.172 0.000 2.548 45 H HA 0.251 4.808 4.556 0.001 0.000 0.268 45 H C -0.574 174.731 175.328 -0.037 0.000 0.975 45 H CA -0.112 55.971 56.048 0.060 0.000 1.195 45 H CB 0.073 29.839 29.762 0.007 0.000 1.397 45 H HN 0.397 nan 8.280 nan 0.000 0.572 46 F N 1.528 121.515 119.950 0.063 0.000 2.361 46 F HA 0.078 4.606 4.527 0.001 0.000 0.364 46 F C 1.528 177.386 175.800 0.097 0.000 1.120 46 F CA -0.709 57.269 58.000 -0.037 0.000 1.102 46 F CB 1.341 40.171 39.000 -0.284 0.000 1.183 46 F HN 0.065 nan 8.300 nan 0.000 0.476 47 S N 3.085 118.940 115.700 0.258 0.000 2.374 47 S HA -0.269 4.201 4.470 0.001 0.000 0.227 47 S C 1.891 176.631 174.600 0.234 0.000 1.037 47 S CA 1.231 59.556 58.200 0.208 0.000 1.024 47 S CB -0.375 62.916 63.200 0.152 0.000 0.861 47 S HN 0.704 nan 8.310 nan 0.000 0.456 48 R N 0.795 121.499 120.500 0.341 0.000 2.285 48 R HA 0.230 4.570 4.340 0.001 0.000 0.213 48 R C 1.556 178.017 176.300 0.269 0.000 1.068 48 R CA 0.845 57.095 56.100 0.251 0.000 1.004 48 R CB -0.405 29.991 30.300 0.160 0.000 0.873 48 R HN 0.479 nan 8.270 nan 0.000 0.467 49 L N 0.275 121.680 121.223 0.304 0.000 2.640 49 L HA 0.141 4.482 4.340 0.001 0.000 0.230 49 L C 0.029 177.036 176.870 0.229 0.000 1.123 49 L CA -0.104 54.886 54.840 0.250 0.000 0.900 49 L CB 0.043 42.142 42.059 0.068 0.000 1.146 49 L HN 0.091 nan 8.230 nan 0.000 0.484 50 E N 0.977 121.273 120.200 0.160 0.000 2.529 50 E HA 0.130 4.481 4.350 0.001 0.000 0.259 50 E C 1.121 177.728 176.600 0.011 0.000 0.966 50 E CA 0.846 57.295 56.400 0.082 0.000 0.937 50 E CB 0.345 30.090 29.700 0.075 0.000 0.923 50 E HN 0.346 nan 8.360 nan 0.000 0.468 51 G N 2.702 111.484 108.800 -0.030 0.000 2.217 51 G HA2 -0.235 3.726 3.960 0.001 0.000 0.246 51 G HA3 -0.235 3.726 3.960 0.001 0.000 0.246 51 G C 0.108 174.898 174.900 -0.183 0.000 0.990 51 G CA -0.252 44.782 45.100 -0.109 0.000 0.627 51 G HN 0.650 nan 8.290 nan 0.000 0.522 52 H N 1.390 120.431 119.070 -0.048 0.000 2.547 52 H HA 0.567 5.124 4.556 0.001 0.000 0.362 52 H C 0.963 176.237 175.328 -0.091 0.000 1.181 52 H CA 1.151 57.159 56.048 -0.066 0.000 1.376 52 H CB 1.362 31.073 29.762 -0.084 0.000 1.488 52 H HN 0.509 nan 8.280 nan 0.000 0.583 53 T N -1.615 112.977 114.554 0.063 0.000 2.905 53 T HA 0.193 4.544 4.350 0.001 0.000 0.283 53 T C 1.239 175.929 174.700 -0.016 0.000 1.031 53 T CA -0.819 61.278 62.100 -0.006 0.000 1.002 53 T CB 1.147 70.013 68.868 -0.004 0.000 1.200 53 T HN 0.335 nan 8.240 nan 0.000 0.560 54 I N 0.519 121.066 120.570 -0.038 0.000 2.614 54 I HA 0.014 4.185 4.170 0.001 0.000 0.258 54 I C 2.303 178.428 176.117 0.012 0.000 1.189 54 I CA 1.312 62.594 61.300 -0.030 0.000 1.462 54 I CB -0.790 37.184 38.000 -0.043 0.000 1.092 54 I HN 0.920 nan 8.210 nan 0.000 0.442 55 E N 0.811 121.023 120.200 0.020 0.000 2.153 55 E HA -0.250 4.100 4.350 0.001 0.000 0.194 55 E C 1.084 177.717 176.600 0.056 0.000 0.988 55 E CA 1.587 58.009 56.400 0.037 0.000 0.811 55 E CB -0.037 29.680 29.700 0.028 0.000 0.746 55 E HN 0.773 nan 8.360 nan 0.000 0.466 56 N N -1.179 117.564 118.700 0.072 0.000 2.143 56 N HA -0.061 4.679 4.740 0.001 0.000 0.222 56 N C 1.204 176.742 175.510 0.048 0.000 1.264 56 N CA 0.251 53.361 53.050 0.100 0.000 0.897 56 N CB 0.194 38.775 38.487 0.156 0.000 1.092 56 N HN 0.012 nan 8.380 nan 0.000 0.516 57 V N 0.536 120.436 119.914 -0.023 0.000 2.407 57 V HA -0.125 3.996 4.120 0.001 0.000 0.248 57 V C 1.568 177.563 176.094 -0.165 0.000 1.055 57 V CA 1.557 63.719 62.300 -0.230 0.000 1.049 57 V CB -0.412 31.289 31.823 -0.203 0.000 0.662 57 V HN 0.242 nan 8.190 nan 0.000 0.455 58 M N -0.782 118.816 119.600 -0.004 0.000 2.460 58 M HA -0.054 4.426 4.480 0.001 0.000 0.263 58 M C 1.788 178.085 176.300 -0.005 0.000 1.071 58 M CA 1.254 56.580 55.300 0.043 0.000 1.096 58 M CB -1.166 31.504 32.600 0.117 0.000 1.408 58 M HN 0.405 nan 8.290 nan 0.000 0.463 59 Q N -0.020 119.759 119.800 -0.035 0.000 2.280 59 Q HA 0.109 4.450 4.340 0.001 0.000 0.201 59 Q C 0.612 176.584 176.000 -0.046 0.000 0.890 59 Q CA -0.159 55.633 55.803 -0.018 0.000 0.947 59 Q CB 0.158 28.907 28.738 0.018 0.000 1.081 59 Q HN 0.489 nan 8.270 nan 0.000 0.502 60 S N -0.931 114.672 115.700 -0.161 0.000 2.614 60 S HA 0.147 4.618 4.470 0.001 0.000 0.265 60 S C 0.465 175.039 174.600 -0.043 0.000 1.303 60 S CA -0.635 57.469 58.200 -0.161 0.000 1.000 60 S CB 1.051 63.973 63.200 -0.464 0.000 0.935 60 S HN 0.027 nan 8.310 nan 0.000 0.551 61 D N 1.566 121.967 120.400 0.002 0.000 2.162 61 D HA 0.056 4.697 4.640 0.001 0.000 0.203 61 D C 2.140 178.439 176.300 -0.002 0.000 0.967 61 D CA 1.420 55.424 54.000 0.007 0.000 0.840 61 D CB -0.989 39.817 40.800 0.010 0.000 0.972 61 D HN 0.773 nan 8.370 nan 0.000 0.482 62 G N 1.147 109.945 108.800 -0.003 0.000 2.442 62 G HA2 -0.249 3.711 3.960 0.001 0.000 0.219 62 G HA3 -0.249 3.711 3.960 0.001 0.000 0.219 62 G C 1.593 176.508 174.900 0.026 0.000 1.141 62 G CA 0.254 45.337 45.100 -0.027 0.000 0.763 62 G HN 0.224 nan 8.290 nan 0.000 0.554 63 I N 0.832 121.454 120.570 0.087 0.000 2.614 63 I HA -0.001 4.170 4.170 0.001 0.000 0.258 63 I C 2.435 178.639 176.117 0.144 0.000 1.189 63 I CA 0.837 62.233 61.300 0.160 0.000 1.462 63 I CB -0.176 37.875 38.000 0.085 0.000 1.092 63 I HN 0.143 nan 8.210 nan 0.000 0.442 64 K N -1.086 119.366 120.400 0.087 0.000 2.103 64 K HA -0.195 4.126 4.320 0.001 0.000 0.204 64 K C 2.133 178.789 176.600 0.093 0.000 1.052 64 K CA 1.411 57.750 56.287 0.086 0.000 0.945 64 K CB -0.491 32.044 32.500 0.059 0.000 0.722 64 K HN 0.394 nan 8.250 nan 0.000 0.443 65 H N 0.569 119.600 119.070 -0.066 0.000 2.267 65 H HA -0.195 4.361 4.556 0.001 0.000 0.297 65 H C 1.682 176.995 175.328 -0.025 0.000 1.080 65 H CA 2.007 57.981 56.048 -0.123 0.000 1.278 65 H CB -0.335 29.234 29.762 -0.322 0.000 1.365 65 H HN 0.163 nan 8.280 nan 0.000 0.489 66 Y N 0.293 120.625 120.300 0.054 0.000 2.165 66 Y HA -0.184 4.366 4.550 0.001 0.000 0.286 66 Y C 2.915 178.943 175.900 0.213 0.000 1.155 66 Y CA 1.189 59.326 58.100 0.063 0.000 1.164 66 Y CB -1.229 37.217 38.460 -0.023 0.000 0.978 66 Y HN 0.431 nan 8.280 nan 0.000 0.513 67 A N 0.304 123.332 122.820 0.348 0.000 1.865 67 A HA -0.266 4.055 4.320 0.001 0.000 0.217 67 A C 2.396 180.074 177.584 0.158 0.000 1.191 67 A CA 2.063 54.269 52.037 0.282 0.000 0.623 67 A CB -0.861 18.251 19.000 0.188 0.000 0.826 67 A HN 0.444 nan 8.150 nan 0.000 0.444 68 R N -0.371 120.184 120.500 0.091 0.000 2.080 68 R HA -0.173 4.168 4.340 0.001 0.000 0.236 68 R C 2.363 178.681 176.300 0.030 0.000 1.137 68 R CA 2.564 58.694 56.100 0.049 0.000 0.943 68 R CB -0.743 29.571 30.300 0.024 0.000 0.846 68 R HN 0.662 nan 8.270 nan 0.000 0.431 69 T N -0.409 114.134 114.554 -0.017 0.000 2.867 69 T HA -0.139 4.211 4.350 0.001 0.000 0.268 69 T C 1.894 176.603 174.700 0.016 0.000 1.057 69 T CA 1.042 63.127 62.100 -0.024 0.000 1.136 69 T CB -0.308 68.499 68.868 -0.101 0.000 0.874 69 T HN 0.230 nan 8.240 nan 0.000 0.466 70 L N 1.827 123.110 121.223 0.100 0.000 1.994 70 L HA 0.013 4.354 4.340 0.001 0.000 0.208 70 L C 2.618 179.490 176.870 0.004 0.000 1.071 70 L CA 2.096 56.975 54.840 0.066 0.000 0.745 70 L CB -1.374 40.730 42.059 0.076 0.000 0.892 70 L HN 0.238 nan 8.230 nan 0.000 0.431 71 T N -0.359 114.224 114.554 0.047 0.000 2.708 71 T HA -0.192 4.159 4.350 0.001 0.000 0.266 71 T C 1.692 176.421 174.700 0.049 0.000 1.037 71 T CA 1.784 63.927 62.100 0.072 0.000 1.146 71 T CB -0.268 68.664 68.868 0.107 0.000 0.865 71 T HN 0.466 nan 8.240 nan 0.000 0.435 72 E N 0.998 121.222 120.200 0.040 0.000 2.085 72 E HA -0.124 4.227 4.350 0.001 0.000 0.194 72 E C 2.533 179.167 176.600 0.057 0.000 0.994 72 E CA 1.092 57.523 56.400 0.052 0.000 0.801 72 E CB -0.222 29.507 29.700 0.048 0.000 0.743 72 E HN 0.495 nan 8.360 nan 0.000 0.453 73 A N 1.120 123.886 122.820 -0.090 0.000 1.898 73 A HA -0.137 4.183 4.320 0.001 0.000 0.216 73 A C 2.175 179.709 177.584 -0.083 0.000 1.181 73 A CA 0.914 52.732 52.037 -0.366 0.000 0.620 73 A CB -0.504 17.869 19.000 -1.046 0.000 0.819 73 A HN 0.120 nan 8.150 nan 0.000 0.442 74 I N -0.383 120.163 120.570 -0.040 0.000 2.226 74 I HA -0.224 3.946 4.170 0.001 0.000 0.245 74 I C 2.329 178.538 176.117 0.153 0.000 1.100 74 I CA 1.177 62.519 61.300 0.070 0.000 1.374 74 I CB -0.275 37.697 38.000 -0.048 0.000 1.057 74 I HN 0.154 nan 8.210 nan 0.000 0.413 75 V N 0.163 120.137 119.914 0.100 0.000 2.358 75 V HA -0.336 3.785 4.120 0.001 0.000 0.246 75 V C 2.417 178.612 176.094 0.169 0.000 1.047 75 V CA 2.140 64.492 62.300 0.087 0.000 1.035 75 V CB -0.958 30.909 31.823 0.075 0.000 0.658 75 V HN 0.526 nan 8.190 nan 0.000 0.452 76 H N -0.489 118.652 119.070 0.119 0.000 2.319 76 H HA -0.213 4.343 4.556 0.001 0.000 0.299 76 H C 2.421 177.864 175.328 0.193 0.000 1.092 76 H CA 2.103 58.251 56.048 0.167 0.000 1.302 76 H CB 0.046 29.969 29.762 0.269 0.000 1.373 76 H HN 0.305 nan 8.280 nan 0.000 0.497 77 M N -0.051 119.698 119.600 0.248 0.000 2.159 77 M HA -0.155 4.326 4.480 0.001 0.000 0.263 77 M C 2.450 178.901 176.300 0.252 0.000 1.063 77 M CA 0.841 56.277 55.300 0.228 0.000 1.110 77 M CB -0.112 32.685 32.600 0.329 0.000 1.374 77 M HN 0.290 nan 8.290 nan 0.000 0.411 78 L N 0.779 122.085 121.223 0.138 0.000 2.083 78 L HA -0.149 4.192 4.340 0.001 0.000 0.209 78 L C 2.025 178.844 176.870 -0.086 0.000 1.083 78 L CA 1.939 56.639 54.840 -0.234 0.000 0.752 78 L CB -0.541 41.206 42.059 -0.521 0.000 0.899 78 L HN 0.145 nan 8.230 nan 0.000 0.433 79 K N -0.655 119.754 120.400 0.013 0.000 2.283 79 K HA -0.057 4.263 4.320 0.001 0.000 0.202 79 K C 1.110 177.743 176.600 0.054 0.000 1.048 79 K CA 0.901 57.210 56.287 0.037 0.000 0.948 79 K CB 0.063 32.618 32.500 0.091 0.000 0.742 79 K HN 0.349 nan 8.250 nan 0.000 0.458 80 E N 0.274 120.515 120.200 0.069 0.000 2.501 80 E HA 0.019 4.370 4.350 0.001 0.000 0.201 80 E C 1.225 177.859 176.600 0.056 0.000 1.016 80 E CA 0.010 56.444 56.400 0.057 0.000 0.920 80 E CB 0.298 30.015 29.700 0.029 0.000 1.023 80 E HN 0.169 nan 8.360 nan 0.000 0.474 81 I N 0.768 121.376 120.570 0.062 0.000 2.700 81 I HA -0.154 4.017 4.170 0.001 0.000 0.261 81 I C 1.511 177.657 176.117 0.048 0.000 1.219 81 I CA 1.109 62.462 61.300 0.087 0.000 1.463 81 I CB 0.198 38.254 38.000 0.093 0.000 1.092 81 I HN -0.171 nan 8.210 nan 0.000 0.452 82 S N -0.327 115.390 115.700 0.028 0.000 2.575 82 S HA 0.121 4.591 4.470 0.001 0.000 0.215 82 S C 0.738 175.353 174.600 0.025 0.000 0.966 82 S CA -0.190 58.021 58.200 0.019 0.000 0.911 82 S CB -0.711 62.496 63.200 0.011 0.000 0.780 82 S HN 0.507 nan 8.310 nan 0.000 0.514 83 N N 1.231 119.951 118.700 0.033 0.000 2.621 83 N HA 0.160 4.900 4.740 0.001 0.000 0.237 83 N C 0.296 175.828 175.510 0.037 0.000 0.997 83 N CA -0.139 52.929 53.050 0.031 0.000 0.918 83 N CB 0.858 39.362 38.487 0.029 0.000 1.122 83 N HN -0.001 nan 8.380 nan 0.000 0.510 84 D N 3.084 123.507 120.400 0.039 0.000 2.116 84 D HA -0.213 4.428 4.640 0.001 0.000 0.193 84 D C 1.852 178.175 176.300 0.038 0.000 0.998 84 D CA 1.894 55.925 54.000 0.051 0.000 0.836 84 D CB 0.252 41.080 40.800 0.046 0.000 0.951 84 D HN 0.617 nan 8.370 nan 0.000 0.449 85 A N 0.014 122.848 122.820 0.023 0.000 1.858 85 A HA -0.178 4.142 4.320 0.001 0.000 0.216 85 A C 2.201 179.786 177.584 0.002 0.000 1.190 85 A CA 1.933 53.977 52.037 0.011 0.000 0.617 85 A CB -0.912 18.093 19.000 0.008 0.000 0.827 85 A HN 0.305 nan 8.150 nan 0.000 0.443 86 E N -0.333 119.869 120.200 0.004 0.000 2.051 86 E HA -0.128 4.223 4.350 0.001 0.000 0.192 86 E C 1.884 178.464 176.600 -0.033 0.000 0.991 86 E CA 1.442 57.836 56.400 -0.010 0.000 0.799 86 E CB -0.560 29.143 29.700 0.006 0.000 0.748 86 E HN 0.208 nan 8.360 nan 0.000 0.449 87 V N 0.410 120.322 119.914 -0.004 0.000 2.407 87 V HA -0.272 3.848 4.120 0.001 0.000 0.248 87 V C 1.946 178.034 176.094 -0.010 0.000 1.055 87 V CA 2.237 64.538 62.300 0.003 0.000 1.049 87 V CB -0.265 31.608 31.823 0.082 0.000 0.662 87 V HN 0.259 nan 8.190 nan 0.000 0.455 88 K N -0.370 120.030 120.400 -0.000 0.000 2.057 88 K HA -0.175 4.145 4.320 0.001 0.000 0.207 88 K C 2.235 178.803 176.600 -0.053 0.000 1.049 88 K CA 1.706 57.981 56.287 -0.021 0.000 0.931 88 K CB -0.197 32.296 32.500 -0.011 0.000 0.714 88 K HN 0.457 nan 8.250 nan 0.000 0.440 89 K N 0.393 120.757 120.400 -0.060 0.000 2.025 89 K HA -0.088 4.232 4.320 0.001 0.000 0.207 89 K C 2.060 178.576 176.600 -0.140 0.000 1.049 89 K CA 0.950 57.188 56.287 -0.081 0.000 0.933 89 K CB -0.128 32.334 32.500 -0.063 0.000 0.714 89 K HN 0.053 nan 8.250 nan 0.000 0.438 90 I N 1.617 122.075 120.570 -0.188 0.000 2.163 90 I HA -0.227 3.943 4.170 0.001 0.000 0.243 90 I C 2.555 178.477 176.117 -0.326 0.000 1.085 90 I CA 1.263 62.348 61.300 -0.358 0.000 1.347 90 I CB -1.536 36.194 38.000 -0.450 0.000 1.044 90 I HN 0.098 nan 8.210 nan 0.000 0.408 91 A N 0.761 123.509 122.820 -0.119 0.000 1.877 91 A HA -0.125 4.195 4.320 0.001 0.000 0.216 91 A C 2.576 180.135 177.584 -0.042 0.000 1.186 91 A CA 2.092 54.125 52.037 -0.007 0.000 0.620 91 A CB -0.893 18.098 19.000 -0.015 0.000 0.822 91 A HN 0.411 nan 8.150 nan 0.000 0.443 92 A N -1.123 121.647 122.820 -0.084 0.000 1.908 92 A HA -0.222 4.099 4.320 0.001 0.000 0.218 92 A C 2.164 179.700 177.584 -0.080 0.000 1.181 92 A CA 2.224 54.210 52.037 -0.085 0.000 0.627 92 A CB -0.507 18.446 19.000 -0.079 0.000 0.818 92 A HN 0.518 nan 8.150 nan 0.000 0.445 93 Q N -1.210 118.515 119.800 -0.124 0.000 2.079 93 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 93 Q C 1.736 177.718 176.000 -0.029 0.000 0.974 93 Q CA 1.863 57.593 55.803 -0.121 0.000 0.840 93 Q CB -0.599 28.012 28.738 -0.212 0.000 0.898 93 Q HN 0.686 nan 8.270 nan 0.000 0.430 94 Y N -0.489 119.824 120.300 0.022 0.000 2.207 94 Y HA -0.043 4.508 4.550 0.001 0.000 0.287 94 Y C 2.234 178.201 175.900 0.113 0.000 1.156 94 Y CA 1.174 59.320 58.100 0.076 0.000 1.182 94 Y CB -1.062 37.449 38.460 0.084 0.000 0.979 94 Y HN 0.270 nan 8.280 nan 0.000 0.521 95 G N -0.187 108.677 108.800 0.106 0.000 2.421 95 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 95 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 95 G C 1.743 176.645 174.900 0.003 0.000 1.171 95 G CA 0.802 45.840 45.100 -0.104 0.000 0.775 95 G HN 0.315 nan 8.290 nan 0.000 0.543 96 K N 0.428 120.830 120.400 0.004 0.000 2.103 96 K HA -0.090 4.230 4.320 0.001 0.000 0.207 96 K C 1.995 178.626 176.600 0.051 0.000 1.048 96 K CA 1.228 57.519 56.287 0.005 0.000 0.930 96 K CB -0.149 32.342 32.500 -0.015 0.000 0.716 96 K HN 0.127 nan 8.250 nan 0.000 0.444 97 D N 0.525 120.984 120.400 0.099 0.000 2.315 97 D HA -0.110 4.530 4.640 0.001 0.000 0.211 97 D C 0.242 176.533 176.300 -0.015 0.000 0.977 97 D CA 1.124 55.164 54.000 0.067 0.000 0.894 97 D CB -0.275 40.596 40.800 0.118 0.000 0.910 97 D HN 0.304 nan 8.370 nan 0.000 0.490 98 H N -0.499 118.565 119.070 -0.010 0.000 2.970 98 H HA 0.102 4.659 4.556 0.001 0.000 0.226 98 H C 1.530 176.820 175.328 -0.064 0.000 1.909 98 H CA 0.152 56.174 56.048 -0.044 0.000 1.388 98 H CB -0.196 29.506 29.762 -0.101 0.000 1.773 98 H HN -0.000 nan 8.280 nan 0.000 0.559 99 T N -2.488 112.072 114.554 0.010 0.000 2.904 99 T HA -0.095 4.256 4.350 0.001 0.000 0.267 99 T C 1.420 176.108 174.700 -0.021 0.000 1.059 99 T CA 0.245 62.343 62.100 -0.004 0.000 1.137 99 T CB -0.058 68.809 68.868 -0.002 0.000 0.879 99 T HN 0.386 nan 8.240 nan 0.000 0.467 100 S N 2.389 118.069 115.700 -0.033 0.000 2.642 100 S HA -0.062 4.409 4.470 0.001 0.000 0.308 100 S C 1.617 176.175 174.600 -0.070 0.000 1.255 100 S CA -0.412 57.756 58.200 -0.053 0.000 1.057 100 S CB 0.219 63.369 63.200 -0.084 0.000 0.785 100 S HN 0.683 nan 8.310 nan 0.000 0.500 101 R N 3.930 124.390 120.500 -0.067 0.000 2.339 101 R HA 0.070 4.410 4.340 0.001 0.000 0.199 101 R C 0.831 177.054 176.300 -0.128 0.000 1.018 101 R CA 0.482 56.535 56.100 -0.080 0.000 1.036 101 R CB -0.087 30.178 30.300 -0.058 0.000 0.899 101 R HN 0.448 nan 8.270 nan 0.000 0.473 102 K N 1.119 121.421 120.400 -0.163 0.000 2.400 102 K HA 0.117 4.438 4.320 0.001 0.000 0.194 102 K C 0.348 176.687 176.600 -0.436 0.000 1.033 102 K CA 0.175 56.277 56.287 -0.308 0.000 1.021 102 K CB 0.651 33.000 32.500 -0.252 0.000 0.808 102 K HN 0.065 nan 8.250 nan 0.000 0.505 103 V N 2.203 121.966 119.914 -0.252 0.000 2.459 103 V HA 0.280 4.400 4.120 0.001 0.000 0.295 103 V C -0.352 175.657 176.094 -0.143 0.000 1.029 103 V CA -0.430 61.748 62.300 -0.202 0.000 0.874 103 V CB 1.615 33.373 31.823 -0.108 0.000 0.985 103 V HN 0.370 nan 8.190 nan 0.000 0.438 104 T N 2.461 116.936 114.554 -0.133 0.000 2.949 104 T HA 0.390 4.740 4.350 0.001 0.000 0.287 104 T C 0.983 175.648 174.700 -0.058 0.000 1.034 104 T CA -0.188 61.855 62.100 -0.095 0.000 1.018 104 T CB 1.591 70.407 68.868 -0.086 0.000 1.135 104 T HN 0.703 nan 8.240 nan 0.000 0.532 105 K N 0.166 120.530 120.400 -0.059 0.000 2.032 105 K HA -0.193 4.128 4.320 0.001 0.000 0.209 105 K C 1.502 178.127 176.600 0.041 0.000 1.048 105 K CA 2.031 58.300 56.287 -0.031 0.000 0.927 105 K CB -0.308 32.163 32.500 -0.048 0.000 0.712 105 K HN 0.619 nan 8.250 nan 0.000 0.441 106 D N 0.230 120.633 120.400 0.005 0.000 2.117 106 D HA -0.166 4.474 4.640 0.001 0.000 0.198 106 D C 1.833 178.129 176.300 -0.006 0.000 0.982 106 D CA 1.022 55.027 54.000 0.008 0.000 0.828 106 D CB 0.030 40.828 40.800 -0.004 0.000 0.967 106 D HN 0.434 nan 8.370 nan 0.000 0.464 107 E N -0.052 120.117 120.200 -0.052 0.000 2.051 107 E HA -0.192 4.159 4.350 0.001 0.000 0.192 107 E C 2.064 178.594 176.600 -0.117 0.000 0.991 107 E CA 0.614 56.914 56.400 -0.167 0.000 0.799 107 E CB -0.202 29.321 29.700 -0.295 0.000 0.748 107 E HN 0.149 nan 8.360 nan 0.000 0.449 108 F N 0.827 120.680 119.950 -0.163 0.000 2.095 108 F HA -0.253 4.275 4.527 0.001 0.000 0.298 108 F C 2.176 177.991 175.800 0.024 0.000 1.104 108 F CA 1.575 59.513 58.000 -0.104 0.000 1.232 108 F CB -0.098 38.800 39.000 -0.171 0.000 0.987 108 F HN 0.092 nan 8.300 nan 0.000 0.475 109 M N 0.247 119.957 119.600 0.182 0.000 2.279 109 M HA -0.144 4.336 4.480 0.001 0.000 0.264 109 M C 2.469 178.699 176.300 -0.117 0.000 1.062 109 M CA 1.641 56.995 55.300 0.090 0.000 1.099 109 M CB -1.703 30.963 32.600 0.110 0.000 1.394 109 M HN 0.407 nan 8.290 nan 0.000 0.426 110 S N -0.447 115.198 115.700 -0.092 0.000 2.507 110 S HA -0.028 4.443 4.470 0.001 0.000 0.235 110 S C 1.876 176.386 174.600 -0.149 0.000 0.988 110 S CA 1.061 59.206 58.200 -0.092 0.000 0.944 110 S CB -0.897 62.271 63.200 -0.053 0.000 0.762 110 S HN 0.523 nan 8.310 nan 0.000 0.526 111 G N 0.887 109.520 108.800 -0.278 0.000 2.623 111 G HA2 0.008 3.969 3.960 0.001 0.000 0.214 111 G HA3 0.008 3.969 3.960 0.001 0.000 0.214 111 G C 1.148 175.609 174.900 -0.732 0.000 1.138 111 G CA 0.377 45.200 45.100 -0.462 0.000 0.794 111 G HN 0.630 nan 8.290 nan 0.000 0.535 112 E N 1.244 120.824 120.200 -1.032 0.000 2.033 112 E HA -0.149 4.202 4.350 0.001 0.000 0.199 112 E C 0.089 176.358 176.600 -0.552 0.000 1.011 112 E CA 1.523 57.090 56.400 -1.388 0.000 0.815 112 E CB -0.365 28.623 29.700 -1.186 0.000 0.755 112 E HN 0.344 nan 8.360 nan 0.000 0.451 113 P HA -0.141 nan 4.420 nan 0.000 0.218 113 P C 1.537 178.812 177.300 -0.040 0.000 1.149 113 P CA 1.286 64.306 63.100 -0.132 0.000 0.817 113 P CB -0.122 31.524 31.700 -0.090 0.000 0.785 114 I N -1.639 118.906 120.570 -0.041 0.000 2.193 114 I HA -0.202 3.968 4.170 0.001 0.000 0.240 114 I C 2.464 178.742 176.117 0.269 0.000 1.084 114 I CA 1.253 62.597 61.300 0.074 0.000 1.365 114 I CB -0.728 37.300 38.000 0.046 0.000 1.064 114 I HN -0.201 nan 8.210 nan 0.000 0.410 115 F N 1.251 121.230 119.950 0.048 0.000 2.171 115 F HA -0.169 4.358 4.527 0.001 0.000 0.300 115 F C 2.779 178.784 175.800 0.341 0.000 1.090 115 F CA 1.245 59.394 58.000 0.248 0.000 1.293 115 F CB -1.663 37.534 39.000 0.327 0.000 1.013 115 F HN 0.050 nan 8.300 nan 0.000 0.486 116 T N -0.116 114.637 114.554 0.331 0.000 2.652 116 T HA -0.245 4.106 4.350 0.001 0.000 0.267 116 T C 2.166 176.981 174.700 0.193 0.000 1.039 116 T CA 1.723 63.958 62.100 0.225 0.000 1.153 116 T CB -0.225 68.688 68.868 0.075 0.000 0.863 116 T HN 0.172 nan 8.240 nan 0.000 0.428 117 K N -0.275 120.210 120.400 0.143 0.000 2.057 117 K HA -0.170 4.151 4.320 0.001 0.000 0.207 117 K C 2.247 178.894 176.600 0.079 0.000 1.049 117 K CA 1.349 57.690 56.287 0.090 0.000 0.931 117 K CB -0.349 32.193 32.500 0.069 0.000 0.714 117 K HN 0.414 nan 8.250 nan 0.000 0.440 118 Y N 0.522 120.819 120.300 -0.005 0.000 2.097 118 Y HA -0.234 4.316 4.550 0.001 0.000 0.282 118 Y C 1.750 177.495 175.900 -0.257 0.000 1.152 118 Y CA 1.908 59.909 58.100 -0.164 0.000 1.136 118 Y CB -0.559 37.733 38.460 -0.279 0.000 0.975 118 Y HN 0.016 nan 8.280 nan 0.000 0.498 119 F N 0.564 120.422 119.950 -0.153 0.000 2.259 119 F HA -0.146 4.381 4.527 0.001 0.000 0.298 119 F C 2.512 178.185 175.800 -0.211 0.000 1.088 119 F CA 1.565 59.410 58.000 -0.257 0.000 1.358 119 F CB -0.590 38.401 39.000 -0.014 0.000 1.040 119 F HN 0.128 nan 8.300 nan 0.000 0.505 120 Q N -0.048 119.773 119.800 0.035 0.000 2.084 120 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 120 Q C 1.881 177.826 176.000 -0.091 0.000 0.978 120 Q CA 1.379 57.181 55.803 -0.002 0.000 0.844 120 Q CB -0.252 28.501 28.738 0.024 0.000 0.898 120 Q HN 0.331 nan 8.270 nan 0.000 0.426 121 N N 0.549 119.155 118.700 -0.156 0.000 2.244 121 N HA -0.131 4.609 4.740 0.001 0.000 0.183 121 N C 1.564 176.913 175.510 -0.269 0.000 1.016 121 N CA 0.682 53.623 53.050 -0.183 0.000 0.866 121 N CB -0.149 38.229 38.487 -0.181 0.000 0.980 121 N HN 0.119 nan 8.380 nan 0.000 0.430 122 L N 0.857 121.812 121.223 -0.446 0.000 2.109 122 L HA 0.018 4.359 4.340 0.001 0.000 0.207 122 L C 0.895 177.563 176.870 -0.337 0.000 1.086 122 L CA 0.639 55.143 54.840 -0.560 0.000 0.760 122 L CB -0.399 41.110 42.059 -0.916 0.000 0.910 122 L HN -0.003 nan 8.230 nan 0.000 0.437 123 V N -3.130 116.671 119.914 -0.190 0.000 3.264 123 V HA 0.500 4.621 4.120 0.001 0.000 0.304 123 V C 1.496 177.575 176.094 -0.024 0.000 1.086 123 V CA -0.029 62.239 62.300 -0.054 0.000 1.090 123 V CB 0.497 32.314 31.823 -0.011 0.000 1.112 123 V HN 0.192 nan 8.190 nan 0.000 0.472 124 A N 1.806 124.632 122.820 0.010 0.000 1.874 124 A HA 0.167 4.488 4.320 0.001 0.000 0.214 124 A C 0.838 178.419 177.584 -0.003 0.000 1.189 124 A CA 1.486 53.527 52.037 0.006 0.000 0.615 124 A CB -0.789 18.218 19.000 0.012 0.000 0.830 124 A HN 1.184 nan 8.150 nan 0.000 0.443 125 D N -4.326 116.074 120.400 -0.001 0.000 2.636 125 D HA 0.611 5.251 4.640 0.001 0.000 0.275 125 D C 0.621 176.923 176.300 0.003 0.000 1.130 125 D CA -0.054 53.947 54.000 0.001 0.000 1.031 125 D CB 0.893 41.696 40.800 0.005 0.000 1.451 125 D HN 0.054 nan 8.370 nan 0.000 0.505 126 A N -0.338 122.486 122.820 0.007 0.000 1.908 126 A HA -0.224 4.097 4.320 0.001 0.000 0.218 126 A C 1.889 179.482 177.584 0.016 0.000 1.181 126 A CA 2.017 54.060 52.037 0.011 0.000 0.627 126 A CB -0.999 18.008 19.000 0.012 0.000 0.818 126 A HN 0.740 nan 8.150 nan 0.000 0.445 127 E N -0.746 119.465 120.200 0.019 0.000 2.106 127 E HA -0.106 4.245 4.350 0.001 0.000 0.192 127 E C 2.036 178.641 176.600 0.009 0.000 0.984 127 E CA 0.924 57.339 56.400 0.024 0.000 0.806 127 E CB -0.342 29.382 29.700 0.040 0.000 0.750 127 E HN 0.540 nan 8.360 nan 0.000 0.458 128 G N 0.759 109.559 108.800 0.000 0.000 2.421 128 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 128 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 128 G C 1.465 176.373 174.900 0.012 0.000 1.143 128 G CA 0.482 45.578 45.100 -0.006 0.000 0.784 128 G HN 0.147 nan 8.290 nan 0.000 0.541 129 K N 0.498 120.907 120.400 0.015 0.000 2.097 129 K HA 0.118 4.438 4.320 0.001 0.000 0.205 129 K C 2.854 179.477 176.600 0.039 0.000 1.050 129 K CA 0.927 57.228 56.287 0.025 0.000 0.938 129 K CB -0.115 32.393 32.500 0.013 0.000 0.718 129 K HN 0.257 nan 8.250 nan 0.000 0.442 130 A N 1.251 124.091 122.820 0.033 0.000 1.929 130 A HA -0.008 4.312 4.320 0.001 0.000 0.216 130 A C 2.302 179.917 177.584 0.052 0.000 1.176 130 A CA 1.522 53.583 52.037 0.040 0.000 0.628 130 A CB -0.484 18.536 19.000 0.034 0.000 0.816 130 A HN 0.300 nan 8.150 nan 0.000 0.444 131 A N -0.582 122.263 122.820 0.041 0.000 1.969 131 A HA 0.079 4.399 4.320 0.001 0.000 0.218 131 A C 2.175 179.819 177.584 0.101 0.000 1.169 131 A CA 1.497 53.562 52.037 0.046 0.000 0.635 131 A CB -0.745 18.250 19.000 -0.009 0.000 0.810 131 A HN 0.309 nan 8.150 nan 0.000 0.445 132 V N 0.077 120.052 119.914 0.102 0.000 2.295 132 V HA -0.296 3.825 4.120 0.001 0.000 0.246 132 V C 2.566 178.777 176.094 0.195 0.000 1.049 132 V CA 2.475 64.877 62.300 0.169 0.000 1.024 132 V CB -0.593 31.319 31.823 0.149 0.000 0.648 132 V HN 0.821 nan 8.190 nan 0.000 0.447 133 E N 0.107 120.386 120.200 0.130 0.000 2.077 133 E HA -0.282 4.068 4.350 0.001 0.000 0.193 133 E C 2.328 178.993 176.600 0.109 0.000 0.989 133 E CA 1.626 58.087 56.400 0.103 0.000 0.800 133 E CB -0.164 29.576 29.700 0.067 0.000 0.746 133 E HN 0.531 nan 8.360 nan 0.000 0.452 134 K N -0.388 120.083 120.400 0.118 0.000 2.097 134 K HA -0.185 4.136 4.320 0.001 0.000 0.206 134 K C 2.029 178.737 176.600 0.180 0.000 1.049 134 K CA 1.373 57.731 56.287 0.119 0.000 0.933 134 K CB -0.285 32.269 32.500 0.090 0.000 0.717 134 K HN 0.157 nan 8.250 nan 0.000 0.442 135 F N 1.547 121.529 119.950 0.053 0.000 2.084 135 F HA -0.130 4.398 4.527 0.001 0.000 0.296 135 F C 1.617 177.500 175.800 0.138 0.000 1.111 135 F CA 1.370 59.412 58.000 0.069 0.000 1.224 135 F CB -0.340 38.671 39.000 0.020 0.000 0.991 135 F HN -0.058 nan 8.300 nan 0.000 0.471 136 L N 0.120 121.298 121.223 -0.074 0.000 2.093 136 L HA -0.174 4.167 4.340 0.001 0.000 0.208 136 L C 2.395 179.305 176.870 0.066 0.000 1.085 136 L CA 1.312 56.107 54.840 -0.076 0.000 0.755 136 L CB -0.683 41.442 42.059 0.111 0.000 0.904 136 L HN 0.070 nan 8.230 nan 0.000 0.435 137 K N -1.040 119.394 120.400 0.057 0.000 2.209 137 K HA -0.213 4.108 4.320 0.001 0.000 0.204 137 K C 1.988 178.647 176.600 0.099 0.000 1.048 137 K CA 1.133 57.456 56.287 0.060 0.000 0.940 137 K CB -0.122 32.409 32.500 0.051 0.000 0.729 137 K HN 0.288 nan 8.250 nan 0.000 0.451 138 H N 0.076 119.144 119.070 -0.003 0.000 2.384 138 H HA -0.039 4.518 4.556 0.001 0.000 0.300 138 H C 1.749 177.064 175.328 -0.022 0.000 1.057 138 H CA 1.476 57.524 56.048 -0.000 0.000 1.370 138 H CB 0.284 30.058 29.762 0.020 0.000 1.417 138 H HN 0.021 nan 8.280 nan 0.000 0.527 139 V N -2.229 117.641 119.914 -0.072 0.000 2.878 139 V HA -0.007 4.113 4.120 0.001 0.000 0.250 139 V C 2.084 178.142 176.094 -0.060 0.000 1.075 139 V CA 0.904 63.119 62.300 -0.142 0.000 1.096 139 V CB -1.063 30.579 31.823 -0.302 0.000 0.724 139 V HN 0.172 nan 8.190 nan 0.000 0.467 140 F N 1.819 121.720 119.950 -0.082 0.000 2.065 140 F HA -0.006 4.522 4.527 0.001 0.000 0.298 140 F C 0.280 176.127 175.800 0.078 0.000 1.112 140 F CA 2.877 60.908 58.000 0.051 0.000 1.212 140 F CB -1.765 37.222 39.000 -0.021 0.000 0.975 140 F HN 0.286 nan 8.300 nan 0.000 0.476 141 P HA -0.173 nan 4.420 nan 0.000 0.218 141 P C 1.791 179.070 177.300 -0.036 0.000 1.149 141 P CA 1.652 64.784 63.100 0.052 0.000 0.817 141 P CB -0.180 31.520 31.700 0.000 0.000 0.785 142 M N -2.118 117.433 119.600 -0.081 0.000 2.086 142 M HA -0.149 4.331 4.480 0.001 0.000 0.261 142 M C 2.200 178.432 176.300 -0.113 0.000 1.067 142 M CA 2.021 57.256 55.300 -0.109 0.000 1.116 142 M CB -0.742 31.783 32.600 -0.124 0.000 1.348 142 M HN -0.040 nan 8.290 nan 0.000 0.407 143 M N -0.355 119.171 119.600 -0.123 0.000 2.132 143 M HA -0.098 4.382 4.480 0.001 0.000 0.263 143 M C 2.423 178.465 176.300 -0.430 0.000 1.065 143 M CA 1.564 56.721 55.300 -0.239 0.000 1.122 143 M CB -0.481 31.979 32.600 -0.232 0.000 1.365 143 M HN 0.343 nan 8.290 nan 0.000 0.411 144 A N 0.407 123.018 122.820 -0.348 0.000 2.019 144 A HA -0.025 4.296 4.320 0.001 0.000 0.219 144 A C 2.331 179.777 177.584 -0.230 0.000 1.164 144 A CA 1.661 53.480 52.037 -0.363 0.000 0.644 144 A CB -0.843 18.148 19.000 -0.014 0.000 0.805 144 A HN 0.501 nan 8.150 nan 0.000 0.449 145 A N -0.436 122.290 122.820 -0.157 0.000 2.024 145 A HA -0.148 4.173 4.320 0.001 0.000 0.220 145 A C 1.712 179.220 177.584 -0.126 0.000 1.164 145 A CA 1.712 53.680 52.037 -0.115 0.000 0.643 145 A CB -0.245 18.701 19.000 -0.090 0.000 0.806 145 A HN 0.426 nan 8.150 nan 0.000 0.451 146 E N -0.795 119.307 120.200 -0.163 0.000 2.474 146 E HA 0.264 4.614 4.350 0.001 0.000 0.195 146 E C 0.348 176.852 176.600 -0.161 0.000 1.039 146 E CA -0.080 56.237 56.400 -0.138 0.000 0.881 146 E CB 0.071 29.701 29.700 -0.117 0.000 0.970 146 E HN 0.670 nan 8.360 nan 0.000 0.486 147 I N 0.000 120.434 120.570 -0.227 0.000 2.984 147 I HA 0.000 4.171 4.170 0.001 0.000 0.288 147 I CA 0.000 61.165 61.300 -0.225 0.000 1.566 147 I CB 0.000 37.767 38.000 -0.388 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494