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 3i3g_1_B DATA FIRST_RESID 5 DATA SEQUENCE VDLELRVLEE SDLSSHLELL GHLTEAPPLS GVELANIADM RRRAGIVTKV DATA SEQUENCE FCHQPTGRIV GSASLMIQPK FTRGGRAVGH IEDVVVDPSY RGAGLGKALI DATA SEQUENCE MDLCEISRSK GCYKVILDSS EKSLPFYEKL GFRAHERQMR LDL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.194 176.094 0.167 0.000 1.182 5 V CA 0.000 62.389 62.300 0.148 0.000 1.235 5 V CB 0.000 31.968 31.823 0.242 0.000 1.184 6 D N 0.806 121.259 120.400 0.088 0.000 2.811 6 D HA -0.176 4.467 4.640 0.005 0.000 0.231 6 D C 0.089 176.396 176.300 0.013 0.000 1.157 6 D CA 1.003 55.013 54.000 0.016 0.000 0.716 6 D CB -0.360 40.393 40.800 -0.079 0.000 1.077 6 D HN 0.449 nan 8.370 nan 0.000 0.428 7 L N 0.324 121.594 121.223 0.078 0.000 2.325 7 L HA 0.400 4.744 4.340 0.005 0.000 0.279 7 L C 0.855 177.824 176.870 0.164 0.000 1.054 7 L CA -0.396 54.518 54.840 0.123 0.000 0.804 7 L CB 1.451 43.567 42.059 0.096 0.000 1.200 7 L HN -0.165 nan 8.230 nan 0.000 0.436 8 E N 2.519 122.815 120.200 0.159 0.000 2.222 8 E HA 0.404 4.757 4.350 0.005 0.000 0.267 8 E C -1.392 175.189 176.600 -0.032 0.000 0.884 8 E CA -0.941 55.503 56.400 0.073 0.000 0.764 8 E CB 3.159 32.863 29.700 0.006 0.000 1.169 8 E HN 0.211 nan 8.360 nan 0.000 0.413 9 L N 4.395 125.497 121.223 -0.200 0.000 2.265 9 L HA 0.454 4.798 4.340 0.005 0.000 0.289 9 L C -0.704 176.003 176.870 -0.271 0.000 1.033 9 L CA 0.119 54.650 54.840 -0.514 0.000 0.814 9 L CB 0.222 41.849 42.059 -0.720 0.000 1.203 9 L HN 0.615 nan 8.230 nan 0.000 0.423 10 R N 3.235 123.594 120.500 -0.235 0.000 2.733 10 R HA 0.716 5.060 4.340 0.005 0.000 0.272 10 R C -1.111 175.112 176.300 -0.128 0.000 1.029 10 R CA -0.863 55.151 56.100 -0.143 0.000 0.888 10 R CB 0.796 31.037 30.300 -0.099 0.000 1.251 10 R HN 0.342 nan 8.270 nan 0.000 0.464 11 V N -0.101 119.755 119.914 -0.097 0.000 2.963 11 V HA 0.261 4.384 4.120 0.005 0.000 0.306 11 V C 0.477 176.512 176.094 -0.098 0.000 1.077 11 V CA -0.875 61.371 62.300 -0.090 0.000 1.124 11 V CB 0.456 32.237 31.823 -0.069 0.000 0.987 11 V HN 0.664 nan 8.190 nan 0.000 0.487 12 L N 3.295 124.445 121.223 -0.122 0.000 2.514 12 L HA 0.300 4.643 4.340 0.005 0.000 0.280 12 L C 0.332 177.139 176.870 -0.105 0.000 1.223 12 L CA 0.993 55.742 54.840 -0.153 0.000 0.864 12 L CB -0.196 41.721 42.059 -0.237 0.000 1.118 12 L HN 0.956 nan 8.230 nan 0.000 0.494 13 E N 2.445 122.591 120.200 -0.090 0.000 2.299 13 E HA 0.169 4.522 4.350 0.005 0.000 0.265 13 E C 0.082 176.653 176.600 -0.047 0.000 0.911 13 E CA -0.578 55.788 56.400 -0.057 0.000 0.789 13 E CB 1.561 31.236 29.700 -0.041 0.000 1.246 13 E HN 0.695 nan 8.360 nan 0.000 0.427 14 E N 0.765 120.946 120.200 -0.031 0.000 2.085 14 E HA -0.213 4.141 4.350 0.005 0.000 0.194 14 E C 1.522 178.117 176.600 -0.009 0.000 0.994 14 E CA 1.887 58.276 56.400 -0.019 0.000 0.801 14 E CB 0.092 29.785 29.700 -0.013 0.000 0.743 14 E HN 0.500 nan 8.360 nan 0.000 0.453 15 S N 0.235 115.931 115.700 -0.007 0.000 2.507 15 S HA -0.116 4.357 4.470 0.005 0.000 0.235 15 S C 1.132 175.739 174.600 0.012 0.000 0.988 15 S CA 1.057 59.260 58.200 0.004 0.000 0.944 15 S CB -0.012 63.190 63.200 0.003 0.000 0.762 15 S HN 0.241 nan 8.310 nan 0.000 0.526 16 D N 1.648 122.050 120.400 0.004 0.000 2.323 16 D HA 0.159 4.803 4.640 0.005 0.000 0.209 16 D C 1.790 178.124 176.300 0.057 0.000 0.973 16 D CA 0.256 54.269 54.000 0.021 0.000 0.874 16 D CB -0.281 40.508 40.800 -0.018 0.000 0.930 16 D HN 0.375 nan 8.370 nan 0.000 0.521 17 L N 0.589 121.836 121.223 0.041 0.000 1.990 17 L HA -0.214 4.130 4.340 0.005 0.000 0.213 17 L C 2.409 179.339 176.870 0.100 0.000 1.072 17 L CA 1.120 56.002 54.840 0.069 0.000 0.755 17 L CB -0.504 41.578 42.059 0.038 0.000 0.889 17 L HN -0.025 nan 8.230 nan 0.000 0.432 18 S N -0.933 114.807 115.700 0.067 0.000 2.356 18 S HA -0.208 4.266 4.470 0.005 0.000 0.223 18 S C 2.193 176.834 174.600 0.068 0.000 1.032 18 S CA 1.650 59.884 58.200 0.057 0.000 1.005 18 S CB -0.244 62.980 63.200 0.039 0.000 0.867 18 S HN 0.389 nan 8.310 nan 0.000 0.449 19 S N 0.467 116.215 115.700 0.080 0.000 2.382 19 S HA -0.185 4.288 4.470 0.005 0.000 0.228 19 S C 1.888 176.555 174.600 0.112 0.000 1.027 19 S CA 1.107 59.359 58.200 0.086 0.000 0.991 19 S CB -0.519 62.733 63.200 0.086 0.000 0.823 19 S HN 0.685 nan 8.310 nan 0.000 0.469 20 H N 0.041 119.131 119.070 0.033 0.000 2.387 20 H HA -0.078 4.480 4.556 0.004 0.000 0.299 20 H C 2.197 177.548 175.328 0.037 0.000 1.090 20 H CA 1.675 57.743 56.048 0.034 0.000 1.332 20 H CB -0.240 29.536 29.762 0.023 0.000 1.386 20 H HN 0.401 nan 8.280 nan 0.000 0.516 21 L N 1.680 122.917 121.223 0.023 0.000 2.046 21 L HA -0.133 4.210 4.340 0.005 0.000 0.208 21 L C 2.220 179.060 176.870 -0.049 0.000 1.077 21 L CA 1.645 56.463 54.840 -0.037 0.000 0.747 21 L CB -0.593 41.474 42.059 0.014 0.000 0.896 21 L HN 0.267 nan 8.230 nan 0.000 0.432 22 E N -0.696 119.498 120.200 -0.009 0.000 2.097 22 E HA -0.291 4.062 4.350 0.005 0.000 0.196 22 E C 2.130 178.749 176.600 0.032 0.000 1.000 22 E CA 1.529 57.927 56.400 -0.002 0.000 0.804 22 E CB -0.443 29.276 29.700 0.033 0.000 0.740 22 E HN 0.413 nan 8.360 nan 0.000 0.454 23 L N 1.132 122.388 121.223 0.054 0.000 1.989 23 L HA -0.189 4.154 4.340 0.005 0.000 0.211 23 L C 2.142 179.072 176.870 0.101 0.000 1.071 23 L CA 1.634 56.551 54.840 0.128 0.000 0.749 23 L CB -0.416 41.647 42.059 0.007 0.000 0.890 23 L HN 0.120 nan 8.230 nan 0.000 0.431 24 L N -0.507 120.664 121.223 -0.086 0.000 2.261 24 L HA -0.140 4.203 4.340 0.005 0.000 0.216 24 L C 2.410 179.255 176.870 -0.043 0.000 1.114 24 L CA 0.911 55.696 54.840 -0.091 0.000 0.777 24 L CB -1.293 40.663 42.059 -0.171 0.000 0.910 24 L HN 0.517 nan 8.230 nan 0.000 0.440 25 G N -1.330 107.428 108.800 -0.071 0.000 2.501 25 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 25 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 25 G C 1.266 176.055 174.900 -0.186 0.000 1.114 25 G CA 0.323 45.338 45.100 -0.141 0.000 0.757 25 G HN 0.485 nan 8.290 nan 0.000 0.559 26 H N -1.060 117.986 119.070 -0.040 0.000 2.547 26 H HA 0.150 4.710 4.556 0.006 0.000 0.266 26 H C 1.936 177.244 175.328 -0.033 0.000 0.988 26 H CA 0.486 56.514 56.048 -0.033 0.000 1.147 26 H CB 0.593 30.336 29.762 -0.032 0.000 1.365 26 H HN 0.351 nan 8.280 nan 0.000 0.589 27 L N -0.515 120.739 121.223 0.051 0.000 2.433 27 L HA 0.175 4.519 4.340 0.005 0.000 0.200 27 L C 0.419 177.290 176.870 0.002 0.000 1.059 27 L CA 1.042 55.896 54.840 0.024 0.000 0.835 27 L CB 0.661 42.728 42.059 0.013 0.000 1.076 27 L HN -0.003 nan 8.230 nan 0.000 0.481 28 T N -1.534 113.011 114.554 -0.014 0.000 2.665 28 T HA 0.241 4.594 4.350 0.005 0.000 0.303 28 T C -1.183 173.498 174.700 -0.032 0.000 1.334 28 T CA -0.867 61.222 62.100 -0.019 0.000 1.011 28 T CB 1.014 69.875 68.868 -0.012 0.000 1.573 28 T HN -0.030 nan 8.240 nan 0.000 0.492 29 E N 0.751 120.935 120.200 -0.027 0.000 2.480 29 E HA 0.358 4.711 4.350 0.005 0.000 0.258 29 E C -0.413 176.168 176.600 -0.032 0.000 0.984 29 E CA -0.087 56.295 56.400 -0.030 0.000 0.930 29 E CB 0.350 30.037 29.700 -0.021 0.000 0.936 29 E HN 0.635 nan 8.360 nan 0.000 0.466 30 A N 5.527 128.323 122.820 -0.041 0.000 3.297 30 A HA 0.269 4.593 4.320 0.005 0.000 0.304 30 A C -2.239 175.326 177.584 -0.032 0.000 0.963 30 A CA -1.226 50.788 52.037 -0.038 0.000 0.935 30 A CB 0.085 19.053 19.000 -0.054 0.000 1.093 30 A HN 0.375 nan 8.150 nan 0.000 0.480 31 P HA 0.294 nan 4.420 nan 0.000 0.269 31 P C -2.735 174.558 177.300 -0.012 0.000 1.209 31 P CA -0.698 62.391 63.100 -0.018 0.000 0.776 31 P CB -0.202 31.491 31.700 -0.013 0.000 0.876 32 P HA 0.160 nan 4.420 nan 0.000 0.264 32 P C -0.507 176.793 177.300 0.000 0.000 1.183 32 P CA 0.615 63.712 63.100 -0.004 0.000 0.763 32 P CB 0.310 32.007 31.700 -0.004 0.000 0.807 33 L N 1.278 122.504 121.223 0.005 0.000 2.388 33 L HA 0.401 4.745 4.340 0.005 0.000 0.264 33 L C 0.556 177.432 176.870 0.010 0.000 0.998 33 L CA -0.935 53.910 54.840 0.008 0.000 0.817 33 L CB 2.186 44.252 42.059 0.011 0.000 1.338 33 L HN 0.364 nan 8.230 nan 0.000 0.414 34 S N 0.376 116.082 115.700 0.008 0.000 2.589 34 S HA 0.163 4.636 4.470 0.005 0.000 0.265 34 S C 1.227 175.833 174.600 0.011 0.000 1.342 34 S CA 0.002 58.208 58.200 0.009 0.000 1.005 34 S CB 1.350 64.554 63.200 0.006 0.000 0.909 34 S HN 0.821 nan 8.310 nan 0.000 0.555 35 G N 0.446 109.253 108.800 0.011 0.000 2.440 35 G HA2 -0.166 3.797 3.960 0.005 0.000 0.218 35 G HA3 -0.166 3.797 3.960 0.005 0.000 0.218 35 G C 1.220 176.125 174.900 0.010 0.000 1.154 35 G CA 0.920 46.027 45.100 0.012 0.000 0.767 35 G HN 0.652 nan 8.290 nan 0.000 0.552 36 V N 0.659 120.577 119.914 0.007 0.000 2.343 36 V HA -0.184 3.940 4.120 0.005 0.000 0.247 36 V C 2.689 178.787 176.094 0.006 0.000 1.051 36 V CA 2.276 64.579 62.300 0.005 0.000 1.036 36 V CB -0.513 31.312 31.823 0.004 0.000 0.654 36 V HN 0.479 nan 8.190 nan 0.000 0.451 37 E N -0.052 120.152 120.200 0.007 0.000 2.051 37 E HA -0.185 4.168 4.350 0.005 0.000 0.192 37 E C 2.268 178.874 176.600 0.012 0.000 0.991 37 E CA 1.263 57.668 56.400 0.008 0.000 0.799 37 E CB -0.207 29.498 29.700 0.008 0.000 0.748 37 E HN 0.493 nan 8.360 nan 0.000 0.449 38 L N 0.556 121.788 121.223 0.016 0.000 2.046 38 L HA -0.200 4.143 4.340 0.005 0.000 0.208 38 L C 2.599 179.478 176.870 0.016 0.000 1.077 38 L CA 1.034 55.888 54.840 0.023 0.000 0.747 38 L CB -0.484 41.593 42.059 0.031 0.000 0.896 38 L HN 0.159 nan 8.230 nan 0.000 0.432 39 A N 0.102 122.928 122.820 0.010 0.000 1.902 39 A HA -0.206 4.117 4.320 0.005 0.000 0.217 39 A C 2.038 179.623 177.584 0.002 0.000 1.181 39 A CA 1.844 53.883 52.037 0.003 0.000 0.623 39 A CB -0.528 18.472 19.000 0.001 0.000 0.818 39 A HN 0.423 nan 8.150 nan 0.000 0.443 40 N N 0.130 118.832 118.700 0.004 0.000 2.166 40 N HA -0.071 4.673 4.740 0.005 0.000 0.186 40 N C 1.591 177.103 175.510 0.003 0.000 1.019 40 N CA 1.381 54.433 53.050 0.002 0.000 0.856 40 N CB -0.423 38.066 38.487 0.003 0.000 0.993 40 N HN 0.577 nan 8.380 nan 0.000 0.426 41 I N 0.817 121.391 120.570 0.007 0.000 2.315 41 I HA -0.194 3.979 4.170 0.005 0.000 0.248 41 I C 2.228 178.350 176.117 0.008 0.000 1.117 41 I CA 0.766 62.072 61.300 0.010 0.000 1.404 41 I CB -0.258 37.753 38.000 0.018 0.000 1.071 41 I HN 0.051 nan 8.210 nan 0.000 0.419 42 A N 0.631 123.454 122.820 0.006 0.000 1.902 42 A HA -0.243 4.081 4.320 0.005 0.000 0.217 42 A C 1.919 179.498 177.584 -0.009 0.000 1.181 42 A CA 2.115 54.149 52.037 -0.005 0.000 0.623 42 A CB -0.552 18.440 19.000 -0.014 0.000 0.818 42 A HN 0.332 nan 8.150 nan 0.000 0.443 43 D N -0.290 120.106 120.400 -0.006 0.000 2.097 43 D HA -0.126 4.518 4.640 0.005 0.000 0.197 43 D C 2.130 178.427 176.300 -0.006 0.000 0.984 43 D CA 1.342 55.338 54.000 -0.007 0.000 0.826 43 D CB -0.395 40.401 40.800 -0.006 0.000 0.973 43 D HN 0.436 nan 8.370 nan 0.000 0.460 44 M N 0.234 119.832 119.600 -0.003 0.000 2.108 44 M HA -0.151 4.332 4.480 0.005 0.000 0.261 44 M C 2.256 178.554 176.300 -0.005 0.000 1.066 44 M CA 1.365 56.663 55.300 -0.003 0.000 1.107 44 M CB -0.444 32.156 32.600 -0.001 0.000 1.356 44 M HN -0.030 nan 8.290 nan 0.000 0.406 45 R N -0.386 120.112 120.500 -0.003 0.000 2.081 45 R HA -0.104 4.239 4.340 0.005 0.000 0.235 45 R C 2.411 178.706 176.300 -0.008 0.000 1.131 45 R CA 1.172 57.269 56.100 -0.004 0.000 0.960 45 R CB -0.395 29.906 30.300 0.002 0.000 0.856 45 R HN 0.347 nan 8.270 nan 0.000 0.436 46 R N 0.932 121.426 120.500 -0.010 0.000 2.096 46 R HA -0.082 4.261 4.340 0.005 0.000 0.235 46 R C 2.071 178.364 176.300 -0.011 0.000 1.127 46 R CA 1.320 57.412 56.100 -0.013 0.000 0.968 46 R CB 0.009 30.299 30.300 -0.015 0.000 0.861 46 R HN 0.187 nan 8.270 nan 0.000 0.440 47 R N -0.449 120.045 120.500 -0.010 0.000 2.115 47 R HA -0.048 4.296 4.340 0.005 0.000 0.230 47 R C 1.737 178.031 176.300 -0.010 0.000 1.111 47 R CA 1.162 57.257 56.100 -0.009 0.000 0.976 47 R CB -0.091 30.204 30.300 -0.007 0.000 0.870 47 R HN 0.144 nan 8.270 nan 0.000 0.445 48 A N 0.296 123.109 122.820 -0.011 0.000 2.276 48 A HA 0.224 4.547 4.320 0.005 0.000 0.212 48 A C 1.158 178.733 177.584 -0.015 0.000 1.230 48 A CA 0.593 52.621 52.037 -0.015 0.000 0.844 48 A CB -0.238 18.751 19.000 -0.018 0.000 0.860 48 A HN 0.431 nan 8.150 nan 0.000 0.486 49 G N -0.394 108.399 108.800 -0.012 0.000 2.198 49 G HA2 -0.246 3.718 3.960 0.005 0.000 0.260 49 G HA3 -0.246 3.718 3.960 0.005 0.000 0.260 49 G C 0.050 174.947 174.900 -0.005 0.000 1.025 49 G CA 0.473 45.568 45.100 -0.009 0.000 0.769 49 G HN 0.537 nan 8.290 nan 0.000 0.507 50 I N -0.146 120.421 120.570 -0.006 0.000 2.428 50 I HA 0.477 4.651 4.170 0.005 0.000 0.289 50 I C 0.504 176.618 176.117 -0.005 0.000 1.019 50 I CA -0.756 60.544 61.300 -0.000 0.000 1.351 50 I CB 1.688 39.688 38.000 0.001 0.000 1.412 50 I HN -0.032 nan 8.210 nan 0.000 0.513 51 V N 5.885 125.798 119.914 -0.002 0.000 2.513 51 V HA 0.484 4.607 4.120 0.005 0.000 0.299 51 V C -0.249 175.838 176.094 -0.012 0.000 1.035 51 V CA 0.014 62.306 62.300 -0.013 0.000 0.889 51 V CB 2.153 33.967 31.823 -0.015 0.000 0.988 51 V HN 0.806 nan 8.190 nan 0.000 0.440 52 T N 7.162 121.696 114.554 -0.034 0.000 2.815 52 T HA 0.508 4.861 4.350 0.005 0.000 0.289 52 T C -0.726 173.934 174.700 -0.066 0.000 1.000 52 T CA -0.682 61.394 62.100 -0.039 0.000 0.958 52 T CB 0.936 69.759 68.868 -0.076 0.000 0.944 52 T HN 0.559 nan 8.240 nan 0.000 0.442 53 K N 2.702 123.074 120.400 -0.048 0.000 2.138 53 K HA 0.726 5.049 4.320 0.005 0.000 0.263 53 K C -0.161 176.390 176.600 -0.081 0.000 0.965 53 K CA -0.706 55.529 56.287 -0.087 0.000 0.868 53 K CB 2.037 34.479 32.500 -0.097 0.000 1.083 53 K HN 0.532 nan 8.250 nan 0.000 0.443 54 V N -0.990 118.847 119.914 -0.128 0.000 2.962 54 V HA 0.606 4.729 4.120 0.005 0.000 0.313 54 V C -0.875 175.118 176.094 -0.168 0.000 1.099 54 V CA -1.136 61.124 62.300 -0.066 0.000 0.971 54 V CB 1.572 33.388 31.823 -0.011 0.000 1.028 54 V HN 0.483 nan 8.190 nan 0.000 0.430 55 F N 2.594 122.534 119.950 -0.017 0.000 2.410 55 F HA 0.702 5.227 4.527 -0.003 0.000 0.349 55 F C 0.384 176.151 175.800 -0.056 0.000 1.117 55 F CA -0.183 57.785 58.000 -0.053 0.000 1.104 55 F CB 1.284 40.224 39.000 -0.100 0.000 1.122 55 F HN 0.885 nan 8.300 nan 0.000 0.483 56 C N 5.836 125.223 119.300 0.144 0.000 2.379 56 C HA 0.326 4.789 4.460 0.005 0.000 0.323 56 C C -0.052 175.000 174.990 0.103 0.000 1.262 56 C CA -0.711 58.362 59.018 0.091 0.000 1.581 56 C CB 0.136 27.901 27.740 0.042 0.000 2.221 56 C HN 0.851 nan 8.230 nan 0.000 0.497 57 H N 5.453 124.527 119.070 0.007 0.000 3.157 57 H HA 0.020 4.579 4.556 0.005 0.000 0.260 57 H C 1.263 176.609 175.328 0.029 0.000 1.232 57 H CA 0.568 56.626 56.048 0.017 0.000 1.488 57 H CB 0.799 30.579 29.762 0.030 0.000 1.548 57 H HN 0.916 nan 8.280 nan 0.000 0.487 58 Q N 5.208 124.879 119.800 -0.215 0.000 2.112 58 Q HA -0.107 4.236 4.340 0.005 0.000 0.206 58 Q C -1.000 174.893 176.000 -0.177 0.000 0.987 58 Q CA 1.509 57.221 55.803 -0.151 0.000 0.858 58 Q CB -0.769 27.901 28.738 -0.112 0.000 0.905 58 Q HN 0.566 nan 8.270 nan 0.000 0.420 59 P HA -0.085 nan 4.420 nan 0.000 0.218 59 P C 1.122 178.404 177.300 -0.030 0.000 1.148 59 P CA 2.341 65.334 63.100 -0.179 0.000 0.822 59 P CB -0.235 31.329 31.700 -0.227 0.000 0.784 60 T N -7.142 107.448 114.554 0.060 0.000 2.971 60 T HA 0.395 4.749 4.350 0.005 0.000 0.252 60 T C 1.546 176.310 174.700 0.107 0.000 1.022 60 T CA 0.561 62.749 62.100 0.147 0.000 0.980 60 T CB -0.206 68.822 68.868 0.266 0.000 1.044 60 T HN 0.184 nan 8.240 nan 0.000 0.501 61 G N 1.874 110.729 108.800 0.091 0.000 2.176 61 G HA2 -0.281 3.682 3.960 0.005 0.000 0.253 61 G HA3 -0.281 3.682 3.960 0.005 0.000 0.253 61 G C 0.117 175.072 174.900 0.092 0.000 0.979 61 G CA 0.084 45.224 45.100 0.067 0.000 0.641 61 G HN 0.808 nan 8.290 nan 0.000 0.530 62 R N 0.521 121.103 120.500 0.136 0.000 2.489 62 R HA 0.371 4.714 4.340 0.005 0.000 0.287 62 R C 0.508 176.869 176.300 0.101 0.000 1.053 62 R CA -0.426 55.742 56.100 0.113 0.000 1.036 62 R CB 0.099 30.463 30.300 0.107 0.000 0.966 62 R HN 0.125 nan 8.270 nan 0.000 0.432 63 I N 6.975 127.599 120.570 0.090 0.000 2.352 63 I HA 0.017 4.191 4.170 0.005 0.000 0.290 63 I C 1.131 177.284 176.117 0.059 0.000 1.036 63 I CA 0.084 61.440 61.300 0.093 0.000 1.336 63 I CB 1.209 39.295 38.000 0.143 0.000 1.407 63 I HN 0.591 nan 8.210 nan 0.000 0.497 64 V N 2.891 122.811 119.914 0.009 0.000 3.432 64 V HA 0.677 4.800 4.120 0.005 0.000 0.298 64 V C 0.470 176.528 176.094 -0.060 0.000 1.464 64 V CA 0.092 62.340 62.300 -0.087 0.000 1.046 64 V CB 0.466 32.057 31.823 -0.386 0.000 0.887 64 V HN 0.761 nan 8.190 nan 0.000 0.441 65 G N -0.690 108.150 108.800 0.067 0.000 2.742 65 G HA2 0.584 4.547 3.960 0.005 0.000 0.296 65 G HA3 0.584 4.547 3.960 0.005 0.000 0.296 65 G C -1.541 173.466 174.900 0.178 0.000 1.436 65 G CA 0.108 45.291 45.100 0.138 0.000 0.928 65 G HN 0.490 nan 8.290 nan 0.000 0.520 66 S N -0.784 115.009 115.700 0.154 0.000 2.537 66 S HA 0.910 5.383 4.470 0.005 0.000 0.270 66 S C -0.871 173.811 174.600 0.138 0.000 1.142 66 S CA 0.259 58.565 58.200 0.177 0.000 0.870 66 S CB 1.599 64.971 63.200 0.286 0.000 1.112 66 S HN 2.237 nan 8.310 nan 0.000 0.466 67 A N 2.397 125.289 122.820 0.122 0.000 2.540 67 A HA 0.780 5.103 4.320 0.005 0.000 0.297 67 A C -0.915 176.717 177.584 0.080 0.000 1.056 67 A CA -0.578 51.520 52.037 0.103 0.000 0.700 67 A CB 1.750 20.815 19.000 0.107 0.000 1.280 67 A HN 0.717 nan 8.150 nan 0.000 0.398 68 S N 0.468 116.214 115.700 0.077 0.000 2.503 68 S HA 0.741 5.214 4.470 0.005 0.000 0.301 68 S C -0.969 173.663 174.600 0.054 0.000 1.087 68 S CA -0.470 57.765 58.200 0.058 0.000 1.042 68 S CB 1.493 64.730 63.200 0.061 0.000 1.043 68 S HN 1.067 nan 8.310 nan 0.000 0.489 69 L N 3.184 124.432 121.223 0.042 0.000 2.362 69 L HA 0.700 5.044 4.340 0.005 0.000 0.275 69 L C -1.153 175.745 176.870 0.047 0.000 0.998 69 L CA -0.344 54.524 54.840 0.048 0.000 0.820 69 L CB 1.539 43.619 42.059 0.035 0.000 1.270 69 L HN 0.599 nan 8.230 nan 0.000 0.415 70 M N 6.450 126.097 119.600 0.078 0.000 2.085 70 M HA 0.462 4.945 4.480 0.005 0.000 0.309 70 M C -1.187 175.196 176.300 0.140 0.000 0.947 70 M CA -0.411 54.934 55.300 0.076 0.000 0.918 70 M CB 1.335 33.958 32.600 0.038 0.000 1.504 70 M HN 0.528 nan 8.290 nan 0.000 0.420 71 I N 3.564 124.182 120.570 0.079 0.000 2.342 71 I HA 0.244 4.417 4.170 0.005 0.000 0.291 71 I C 0.271 176.433 176.117 0.077 0.000 1.010 71 I CA -0.295 61.050 61.300 0.074 0.000 1.308 71 I CB 1.256 39.269 38.000 0.021 0.000 1.400 71 I HN 0.560 nan 8.210 nan 0.000 0.488 72 Q N 8.999 128.872 119.800 0.121 0.000 2.381 72 Q HA 0.398 4.741 4.340 0.005 0.000 0.263 72 Q C -2.515 173.504 176.000 0.031 0.000 1.030 72 Q CA -1.864 53.994 55.803 0.091 0.000 0.772 72 Q CB 1.713 30.586 28.738 0.225 0.000 1.232 72 Q HN 0.295 nan 8.270 nan 0.000 0.476 73 P HA 0.046 nan 4.420 nan 0.000 0.268 73 P C -1.076 176.145 177.300 -0.132 0.000 1.204 73 P CA 0.109 63.164 63.100 -0.076 0.000 0.768 73 P CB 0.615 32.245 31.700 -0.117 0.000 0.842 74 K N 2.219 122.552 120.400 -0.111 0.000 2.328 74 K HA 0.351 4.674 4.320 0.005 0.000 0.246 74 K C 0.623 177.120 176.600 -0.173 0.000 0.955 74 K CA -0.673 55.548 56.287 -0.110 0.000 0.817 74 K CB 1.029 33.574 32.500 0.076 0.000 1.208 74 K HN 0.310 nan 8.250 nan 0.000 0.432 75 F N 0.365 120.340 119.950 0.042 0.000 2.416 75 F HA -0.101 4.430 4.527 0.007 0.000 0.296 75 F C 1.686 177.491 175.800 0.008 0.000 1.099 75 F CA 0.296 58.309 58.000 0.022 0.000 1.427 75 F CB 0.157 39.167 39.000 0.018 0.000 1.079 75 F HN 0.465 nan 8.300 nan 0.000 0.536 76 T N -2.088 112.569 114.554 0.172 0.000 2.770 76 T HA 0.251 4.604 4.350 0.005 0.000 0.281 76 T C 0.716 175.401 174.700 -0.026 0.000 0.981 76 T CA -0.738 61.404 62.100 0.069 0.000 0.955 76 T CB 0.863 69.765 68.868 0.056 0.000 1.060 76 T HN 0.071 nan 8.240 nan 0.000 0.531 77 R N 0.038 120.467 120.500 -0.119 0.000 3.516 77 R HA -0.186 4.157 4.340 0.005 0.000 0.271 77 R C 1.229 177.451 176.300 -0.130 0.000 1.098 77 R CA 0.947 56.903 56.100 -0.240 0.000 0.732 77 R CB -2.404 27.521 30.300 -0.625 0.000 1.152 77 R HN 1.804 nan 8.270 nan 0.000 0.455 78 G N -1.653 107.116 108.800 -0.052 0.000 2.179 78 G HA2 -0.165 3.798 3.960 0.005 0.000 0.257 78 G HA3 -0.165 3.798 3.960 0.005 0.000 0.257 78 G C 0.903 175.805 174.900 0.004 0.000 1.010 78 G CA 1.148 46.237 45.100 -0.018 0.000 0.736 78 G HN 1.561 nan 8.290 nan 0.000 0.513 79 G N -1.664 107.145 108.800 0.015 0.000 2.132 79 G HA2 -0.225 3.738 3.960 0.005 0.000 0.228 79 G HA3 -0.225 3.738 3.960 0.005 0.000 0.228 79 G C 0.307 175.220 174.900 0.021 0.000 1.000 79 G CA 0.727 45.838 45.100 0.018 0.000 0.693 79 G HN 1.003 nan 8.290 nan 0.000 0.515 80 R N 0.247 120.775 120.500 0.046 0.000 2.410 80 R HA 0.647 4.990 4.340 0.005 0.000 0.288 80 R C 0.831 177.253 176.300 0.204 0.000 1.051 80 R CA 0.227 56.399 56.100 0.120 0.000 1.021 80 R CB 1.075 31.469 30.300 0.158 0.000 1.032 80 R HN 0.461 nan 8.270 nan 0.000 0.481 81 A N 2.411 125.303 122.820 0.120 0.000 2.272 81 A HA 0.457 4.781 4.320 0.005 0.000 0.275 81 A C -0.321 177.235 177.584 -0.048 0.000 1.096 81 A CA -0.500 51.568 52.037 0.051 0.000 0.822 81 A CB 0.882 19.885 19.000 0.005 0.000 1.088 81 A HN 0.439 nan 8.150 nan 0.000 0.495 82 V N 0.245 120.091 119.914 -0.113 0.000 2.495 82 V HA 0.578 4.702 4.120 0.005 0.000 0.298 82 V C 0.741 176.653 176.094 -0.302 0.000 1.031 82 V CA -0.155 61.944 62.300 -0.335 0.000 0.871 82 V CB 1.619 33.227 31.823 -0.358 0.000 0.988 82 V HN 1.154 nan 8.190 nan 0.000 0.432 83 G N 2.304 110.904 108.800 -0.334 0.000 2.320 83 G HA2 0.520 4.484 3.960 0.005 0.000 0.300 83 G HA3 0.520 4.484 3.960 0.005 0.000 0.300 83 G C -0.787 173.939 174.900 -0.290 0.000 1.126 83 G CA -0.282 44.698 45.100 -0.200 0.000 0.896 83 G HN 0.819 nan 8.290 nan 0.000 0.436 84 H N 1.959 121.010 119.070 -0.032 0.000 2.581 84 H HA 0.350 4.910 4.556 0.007 0.000 0.308 84 H C 0.227 175.552 175.328 -0.006 0.000 1.040 84 H CA -0.472 55.564 56.048 -0.021 0.000 1.231 84 H CB 1.320 31.068 29.762 -0.023 0.000 1.396 84 H HN 0.331 nan 8.280 nan 0.000 0.467 85 I N 3.869 124.486 120.570 0.080 0.000 2.396 85 I HA 0.244 4.418 4.170 0.005 0.000 0.292 85 I C 0.152 176.295 176.117 0.043 0.000 0.999 85 I CA -0.238 61.099 61.300 0.061 0.000 1.310 85 I CB 0.975 39.005 38.000 0.050 0.000 1.404 85 I HN 0.724 nan 8.210 nan 0.000 0.496 86 E N 4.323 124.554 120.200 0.052 0.000 2.433 86 E HA 0.300 4.654 4.350 0.005 0.000 0.278 86 E C -1.338 175.294 176.600 0.053 0.000 0.976 86 E CA -0.869 55.556 56.400 0.041 0.000 0.793 86 E CB 1.507 31.229 29.700 0.036 0.000 1.311 86 E HN 0.477 nan 8.360 nan 0.000 0.460 87 D N 0.162 120.589 120.400 0.045 0.000 2.697 87 D HA -0.120 4.523 4.640 0.005 0.000 0.238 87 D C -0.596 175.741 176.300 0.063 0.000 1.152 87 D CA 0.690 54.718 54.000 0.047 0.000 0.666 87 D CB -1.187 39.642 40.800 0.048 0.000 1.037 87 D HN 0.280 nan 8.370 nan 0.000 0.423 88 V N 0.842 120.802 119.914 0.076 0.000 2.427 88 V HA 0.313 4.436 4.120 0.005 0.000 0.268 88 V C 0.823 176.941 176.094 0.041 0.000 1.046 88 V CA -0.258 62.095 62.300 0.088 0.000 0.970 88 V CB 1.684 33.597 31.823 0.152 0.000 1.001 88 V HN 0.057 nan 8.190 nan 0.000 0.476 89 V N 5.467 125.398 119.914 0.029 0.000 2.760 89 V HA 0.582 4.706 4.120 0.005 0.000 0.309 89 V C -0.512 175.572 176.094 -0.015 0.000 1.077 89 V CA -0.622 61.674 62.300 -0.007 0.000 0.910 89 V CB 2.372 34.194 31.823 -0.002 0.000 1.008 89 V HN 0.518 nan 8.190 nan 0.000 0.424 90 V N 2.431 122.308 119.914 -0.063 0.000 2.588 90 V HA 0.397 4.520 4.120 0.005 0.000 0.304 90 V C -0.219 175.805 176.094 -0.118 0.000 1.042 90 V CA -0.681 61.577 62.300 -0.070 0.000 0.877 90 V CB 2.006 33.779 31.823 -0.083 0.000 0.996 90 V HN 0.993 nan 8.190 nan 0.000 0.425 91 D N 5.517 125.855 120.400 -0.102 0.000 2.525 91 D HA 0.018 4.661 4.640 0.005 0.000 0.235 91 D C -1.597 174.627 176.300 -0.125 0.000 1.137 91 D CA -0.804 53.099 54.000 -0.161 0.000 0.868 91 D CB 2.045 42.857 40.800 0.019 0.000 1.180 91 D HN 0.214 nan 8.370 nan 0.000 0.465 92 P HA -0.175 nan 4.420 nan 0.000 0.216 92 P C 1.389 178.623 177.300 -0.109 0.000 1.150 92 P CA 1.549 64.558 63.100 -0.153 0.000 0.843 92 P CB 0.010 31.624 31.700 -0.142 0.000 0.787 93 S N -2.695 112.938 115.700 -0.113 0.000 2.447 93 S HA -0.138 4.335 4.470 0.005 0.000 0.233 93 S C 1.352 175.758 174.600 -0.323 0.000 1.006 93 S CA 0.851 58.921 58.200 -0.215 0.000 0.957 93 S CB -1.366 61.668 63.200 -0.277 0.000 0.773 93 S HN 0.180 nan 8.310 nan 0.000 0.507 94 Y N 1.431 121.656 120.300 -0.125 0.000 2.555 94 Y HA 0.433 4.986 4.550 0.005 0.000 0.259 94 Y C 0.771 176.592 175.900 -0.131 0.000 1.179 94 Y CA -0.824 57.199 58.100 -0.128 0.000 1.230 94 Y CB 0.183 38.556 38.460 -0.145 0.000 1.146 94 Y HN 0.044 nan 8.280 nan 0.000 0.526 95 R N 0.201 120.684 120.500 -0.029 0.000 2.347 95 R HA 0.376 4.720 4.340 0.005 0.000 0.304 95 R C 1.047 177.312 176.300 -0.058 0.000 1.072 95 R CA 0.793 56.855 56.100 -0.064 0.000 0.980 95 R CB 0.367 30.611 30.300 -0.092 0.000 0.986 95 R HN 0.462 nan 8.270 nan 0.000 0.448 96 G N 1.563 110.334 108.800 -0.048 0.000 2.141 96 G HA2 -0.310 3.654 3.960 0.005 0.000 0.231 96 G HA3 -0.310 3.654 3.960 0.005 0.000 0.231 96 G C 0.550 175.441 174.900 -0.016 0.000 0.984 96 G CA 0.126 45.211 45.100 -0.026 0.000 0.660 96 G HN 0.697 nan 8.290 nan 0.000 0.525 97 A N -0.515 122.296 122.820 -0.014 0.000 2.252 97 A HA 0.631 4.954 4.320 0.005 0.000 0.213 97 A C 2.413 179.983 177.584 -0.023 0.000 1.188 97 A CA 1.795 53.827 52.037 -0.009 0.000 0.863 97 A CB -0.121 18.899 19.000 0.035 0.000 0.893 97 A HN 2.374 nan 8.150 nan 0.000 0.495 98 G N -1.386 107.408 108.800 -0.011 0.000 2.159 98 G HA2 -0.224 3.740 3.960 0.005 0.000 0.227 98 G HA3 -0.224 3.740 3.960 0.005 0.000 0.227 98 G C 0.664 175.558 174.900 -0.010 0.000 0.986 98 G CA 0.451 45.560 45.100 0.016 0.000 0.651 98 G HN 0.281 nan 8.290 nan 0.000 0.523 99 L N 1.293 122.446 121.223 -0.117 0.000 2.017 99 L HA 0.187 4.531 4.340 0.005 0.000 0.208 99 L C 3.073 180.009 176.870 0.111 0.000 1.073 99 L CA 2.894 57.600 54.840 -0.224 0.000 0.745 99 L CB -1.083 40.723 42.059 -0.422 0.000 0.894 99 L HN 0.347 nan 8.230 nan 0.000 0.432 100 G N -0.671 108.184 108.800 0.091 0.000 2.491 100 G HA2 -0.366 3.598 3.960 0.005 0.000 0.218 100 G HA3 -0.366 3.598 3.960 0.005 0.000 0.218 100 G C 1.724 176.850 174.900 0.378 0.000 1.180 100 G CA 1.111 46.323 45.100 0.187 0.000 0.774 100 G HN 0.392 nan 8.290 nan 0.000 0.562 101 K N 0.638 121.253 120.400 0.358 0.000 2.032 101 K HA -0.008 4.316 4.320 0.005 0.000 0.209 101 K C 2.787 179.494 176.600 0.179 0.000 1.048 101 K CA 1.448 57.854 56.287 0.200 0.000 0.927 101 K CB -0.381 32.184 32.500 0.109 0.000 0.712 101 K HN 0.216 nan 8.250 nan 0.000 0.441 102 A N 1.436 124.386 122.820 0.217 0.000 1.877 102 A HA -0.140 4.184 4.320 0.005 0.000 0.216 102 A C 2.167 179.887 177.584 0.226 0.000 1.186 102 A CA 1.456 53.643 52.037 0.250 0.000 0.620 102 A CB -0.667 18.582 19.000 0.415 0.000 0.822 102 A HN 0.340 nan 8.150 nan 0.000 0.443 103 L N -0.337 121.056 121.223 0.284 0.000 1.989 103 L HA -0.210 4.133 4.340 0.005 0.000 0.211 103 L C 2.516 179.474 176.870 0.146 0.000 1.071 103 L CA 1.068 56.014 54.840 0.178 0.000 0.749 103 L CB -0.558 41.627 42.059 0.211 0.000 0.890 103 L HN 0.324 nan 8.230 nan 0.000 0.431 104 I N -0.397 120.287 120.570 0.189 0.000 2.127 104 I HA -0.334 3.839 4.170 0.005 0.000 0.241 104 I C 2.627 178.841 176.117 0.163 0.000 1.075 104 I CA 1.902 63.316 61.300 0.191 0.000 1.334 104 I CB -0.955 37.175 38.000 0.217 0.000 1.040 104 I HN 0.334 nan 8.210 nan 0.000 0.405 105 M N 0.121 119.803 119.600 0.136 0.000 2.108 105 M HA -0.275 4.208 4.480 0.005 0.000 0.261 105 M C 1.998 178.341 176.300 0.071 0.000 1.066 105 M CA 2.204 57.563 55.300 0.098 0.000 1.107 105 M CB -0.617 32.030 32.600 0.079 0.000 1.356 105 M HN 0.202 nan 8.290 nan 0.000 0.406 106 D N 0.554 120.992 120.400 0.064 0.000 2.104 106 D HA -0.144 4.499 4.640 0.005 0.000 0.194 106 D C 1.878 178.195 176.300 0.027 0.000 0.994 106 D CA 1.299 55.316 54.000 0.028 0.000 0.830 106 D CB -0.034 40.763 40.800 -0.004 0.000 0.959 106 D HN 0.288 nan 8.370 nan 0.000 0.452 107 L N -0.265 120.987 121.223 0.048 0.000 2.141 107 L HA -0.138 4.205 4.340 0.005 0.000 0.209 107 L C 2.587 179.485 176.870 0.047 0.000 1.094 107 L CA 0.560 55.428 54.840 0.047 0.000 0.763 107 L CB -0.404 41.696 42.059 0.069 0.000 0.908 107 L HN 0.314 nan 8.230 nan 0.000 0.437 108 C N -0.164 119.176 119.300 0.067 0.000 2.440 108 C HA -0.132 4.332 4.460 0.005 0.000 0.278 108 C C 2.775 177.768 174.990 0.005 0.000 1.295 108 C CA 0.881 59.924 59.018 0.041 0.000 1.738 108 C CB -0.463 27.309 27.740 0.054 0.000 1.987 108 C HN 0.537 nan 8.230 nan 0.000 0.492 109 E N 1.487 121.694 120.200 0.011 0.000 2.072 109 E HA -0.125 4.229 4.350 0.005 0.000 0.191 109 E C 1.805 178.402 176.600 -0.006 0.000 0.985 109 E CA 1.422 57.821 56.400 -0.001 0.000 0.801 109 E CB -0.514 29.188 29.700 0.003 0.000 0.750 109 E HN 0.609 nan 8.360 nan 0.000 0.452 110 I N 0.254 120.822 120.570 -0.003 0.000 2.163 110 I HA -0.298 3.875 4.170 0.005 0.000 0.243 110 I C 2.323 178.434 176.117 -0.011 0.000 1.085 110 I CA 1.353 62.649 61.300 -0.007 0.000 1.347 110 I CB -0.390 37.607 38.000 -0.005 0.000 1.044 110 I HN 0.081 nan 8.210 nan 0.000 0.408 111 S N 0.272 115.964 115.700 -0.013 0.000 2.359 111 S HA -0.231 4.242 4.470 0.005 0.000 0.224 111 S C 2.081 176.661 174.600 -0.032 0.000 1.035 111 S CA 1.324 59.507 58.200 -0.029 0.000 1.018 111 S CB -0.404 62.769 63.200 -0.044 0.000 0.876 111 S HN 0.364 nan 8.310 nan 0.000 0.448 112 R N 1.232 121.714 120.500 -0.030 0.000 2.091 112 R HA -0.128 4.215 4.340 0.005 0.000 0.238 112 R C 2.493 178.784 176.300 -0.015 0.000 1.136 112 R CA 1.779 57.863 56.100 -0.026 0.000 0.959 112 R CB -0.455 29.829 30.300 -0.026 0.000 0.856 112 R HN 0.557 nan 8.270 nan 0.000 0.437 113 S N 0.027 115.719 115.700 -0.013 0.000 2.447 113 S HA -0.057 4.416 4.470 0.005 0.000 0.233 113 S C 1.289 175.884 174.600 -0.008 0.000 1.006 113 S CA 0.846 59.041 58.200 -0.009 0.000 0.957 113 S CB 0.064 63.259 63.200 -0.009 0.000 0.773 113 S HN 0.288 nan 8.310 nan 0.000 0.507 114 K N 0.579 120.973 120.400 -0.010 0.000 2.437 114 K HA 0.298 4.621 4.320 0.005 0.000 0.205 114 K C 1.053 177.651 176.600 -0.003 0.000 1.026 114 K CA 0.374 56.656 56.287 -0.007 0.000 1.153 114 K CB 0.301 32.795 32.500 -0.009 0.000 0.863 114 K HN 0.540 nan 8.250 nan 0.000 0.502 115 G N 1.382 110.183 108.800 0.000 0.000 2.176 115 G HA2 -0.273 3.691 3.960 0.005 0.000 0.253 115 G HA3 -0.273 3.691 3.960 0.005 0.000 0.253 115 G C 0.435 175.353 174.900 0.030 0.000 0.979 115 G CA -0.180 44.929 45.100 0.015 0.000 0.641 115 G HN 0.359 nan 8.290 nan 0.000 0.530 116 C N 0.674 119.972 119.300 -0.003 0.000 2.634 116 C HA 0.352 4.815 4.460 0.005 0.000 0.417 116 C C 1.823 176.805 174.990 -0.013 0.000 1.334 116 C CA 0.881 59.874 59.018 -0.042 0.000 1.829 116 C CB -0.854 26.818 27.740 -0.114 0.000 2.665 116 C HN 0.649 nan 8.230 nan 0.000 0.614 117 Y N 1.037 121.301 120.300 -0.061 0.000 2.478 117 Y HA 0.305 4.858 4.550 0.005 0.000 0.261 117 Y C 0.569 176.416 175.900 -0.088 0.000 1.127 117 Y CA -0.124 57.938 58.100 -0.064 0.000 1.288 117 Y CB -0.206 38.224 38.460 -0.051 0.000 1.084 117 Y HN 0.698 nan 8.280 nan 0.000 0.530 118 K N -0.444 119.576 120.400 -0.634 0.000 2.575 118 K HA 0.663 4.986 4.320 0.005 0.000 0.279 118 K C -2.180 174.166 176.600 -0.424 0.000 0.969 118 K CA -0.984 55.003 56.287 -0.501 0.000 0.868 118 K CB 2.137 34.291 32.500 -0.576 0.000 1.457 118 K HN -0.126 nan 8.250 nan 0.000 0.426 119 V N 2.903 122.638 119.914 -0.299 0.000 2.540 119 V HA 0.542 4.665 4.120 0.005 0.000 0.302 119 V C -0.234 175.814 176.094 -0.076 0.000 1.035 119 V CA -0.685 61.508 62.300 -0.178 0.000 0.873 119 V CB 1.228 33.025 31.823 -0.043 0.000 0.992 119 V HN 0.788 nan 8.190 nan 0.000 0.428 120 I N 4.012 124.516 120.570 -0.109 0.000 2.785 120 I HA 0.962 5.136 4.170 0.005 0.000 0.302 120 I C -1.137 174.967 176.117 -0.023 0.000 1.069 120 I CA -1.112 60.162 61.300 -0.043 0.000 1.045 120 I CB 2.175 40.099 38.000 -0.127 0.000 1.236 120 I HN 0.543 nan 8.210 nan 0.000 0.429 121 L N 0.773 121.958 121.223 -0.064 0.000 2.710 121 L HA 0.680 5.023 4.340 0.005 0.000 0.260 121 L C -1.831 174.929 176.870 -0.184 0.000 0.993 121 L CA -0.584 54.169 54.840 -0.145 0.000 0.877 121 L CB 1.585 43.468 42.059 -0.295 0.000 1.461 121 L HN 0.458 nan 8.230 nan 0.000 0.413 122 D N 1.046 121.357 120.400 -0.150 0.000 2.193 122 D HA 0.623 5.267 4.640 0.005 0.000 0.244 122 D C -0.838 175.371 176.300 -0.152 0.000 1.064 122 D CA 0.003 53.935 54.000 -0.113 0.000 0.845 122 D CB 2.072 42.848 40.800 -0.040 0.000 1.148 122 D HN 0.675 nan 8.370 nan 0.000 0.464 123 S N 0.551 116.181 115.700 -0.116 0.000 2.526 123 S HA 0.507 4.980 4.470 0.005 0.000 0.293 123 S C -0.082 174.542 174.600 0.041 0.000 1.092 123 S CA -0.690 57.489 58.200 -0.035 0.000 0.980 123 S CB 0.993 64.164 63.200 -0.048 0.000 1.048 123 S HN 0.400 nan 8.310 nan 0.000 0.483 124 S N 3.320 119.067 115.700 0.078 0.000 2.608 124 S HA 0.323 4.796 4.470 0.005 0.000 0.261 124 S C 1.000 175.645 174.600 0.075 0.000 1.314 124 S CA -0.406 57.831 58.200 0.062 0.000 0.992 124 S CB 0.305 63.535 63.200 0.051 0.000 0.935 124 S HN 0.778 nan 8.310 nan 0.000 0.564 125 E N 1.010 121.243 120.200 0.055 0.000 2.085 125 E HA -0.185 4.168 4.350 0.005 0.000 0.194 125 E C 1.833 178.472 176.600 0.064 0.000 0.994 125 E CA 1.357 57.791 56.400 0.056 0.000 0.801 125 E CB -0.386 29.337 29.700 0.039 0.000 0.743 125 E HN 0.818 nan 8.360 nan 0.000 0.453 126 K N 0.580 121.011 120.400 0.052 0.000 2.147 126 K HA -0.050 4.273 4.320 0.005 0.000 0.205 126 K C 1.762 178.396 176.600 0.058 0.000 1.049 126 K CA 1.276 57.587 56.287 0.042 0.000 0.936 126 K CB 0.112 32.623 32.500 0.018 0.000 0.722 126 K HN -0.088 nan 8.250 nan 0.000 0.446 127 S N 0.873 116.632 115.700 0.098 0.000 2.548 127 S HA 0.126 4.599 4.470 0.005 0.000 0.215 127 S C 1.548 176.312 174.600 0.273 0.000 0.976 127 S CA -0.176 58.110 58.200 0.144 0.000 0.908 127 S CB 0.065 63.387 63.200 0.202 0.000 0.781 127 S HN 0.221 nan 8.310 nan 0.000 0.519 128 L N 1.767 123.124 121.223 0.224 0.000 1.978 128 L HA -0.152 4.192 4.340 0.005 0.000 0.218 128 L C -0.747 176.245 176.870 0.203 0.000 1.075 128 L CA 1.761 56.736 54.840 0.225 0.000 0.767 128 L CB -1.908 40.234 42.059 0.138 0.000 0.890 128 L HN 0.191 nan 8.230 nan 0.000 0.434 129 P HA -0.243 nan 4.420 nan 0.000 0.216 129 P C 1.559 178.920 177.300 0.100 0.000 1.153 129 P CA 1.478 64.642 63.100 0.107 0.000 0.858 129 P CB -0.132 31.619 31.700 0.085 0.000 0.789 130 F N -0.788 119.125 119.950 -0.063 0.000 2.095 130 F HA -0.257 4.278 4.527 0.013 0.000 0.298 130 F C 2.025 177.713 175.800 -0.187 0.000 1.104 130 F CA 1.665 59.555 58.000 -0.184 0.000 1.232 130 F CB -0.992 37.793 39.000 -0.358 0.000 0.987 130 F HN -0.131 nan 8.300 nan 0.000 0.475 131 Y N 0.718 120.968 120.300 -0.084 0.000 2.263 131 Y HA -0.078 4.473 4.550 0.002 0.000 0.292 131 Y C 2.447 178.343 175.900 -0.006 0.000 1.130 131 Y CA 1.573 59.548 58.100 -0.209 0.000 1.179 131 Y CB -0.894 37.456 38.460 -0.183 0.000 0.998 131 Y HN 0.170 nan 8.280 nan 0.000 0.532 132 E N 0.255 120.565 120.200 0.182 0.000 2.153 132 E HA -0.229 4.124 4.350 0.005 0.000 0.194 132 E C 2.029 178.676 176.600 0.078 0.000 0.988 132 E CA 1.092 57.584 56.400 0.153 0.000 0.811 132 E CB -0.110 29.663 29.700 0.121 0.000 0.746 132 E HN 0.352 nan 8.360 nan 0.000 0.466 133 K N 0.977 121.380 120.400 0.005 0.000 2.211 133 K HA -0.098 4.225 4.320 0.005 0.000 0.203 133 K C 1.697 178.272 176.600 -0.042 0.000 1.050 133 K CA 0.714 56.982 56.287 -0.032 0.000 0.945 133 K CB 0.090 32.550 32.500 -0.068 0.000 0.732 133 K HN 0.118 nan 8.250 nan 0.000 0.451 134 L N -0.669 120.526 121.223 -0.047 0.000 2.599 134 L HA 0.130 4.473 4.340 0.005 0.000 0.230 134 L C 1.233 178.158 176.870 0.092 0.000 1.141 134 L CA 0.565 55.415 54.840 0.016 0.000 0.877 134 L CB 0.247 42.321 42.059 0.025 0.000 1.009 134 L HN 0.576 nan 8.230 nan 0.000 0.447 135 G N -0.874 107.978 108.800 0.087 0.000 2.218 135 G HA2 -0.252 3.711 3.960 0.005 0.000 0.216 135 G HA3 -0.252 3.711 3.960 0.005 0.000 0.216 135 G C 0.161 175.054 174.900 -0.011 0.000 0.994 135 G CA -0.658 44.445 45.100 0.004 0.000 0.637 135 G HN 0.103 nan 8.290 nan 0.000 0.505 136 F N 1.971 121.928 119.950 0.012 0.000 2.506 136 F HA 0.645 5.173 4.527 0.002 0.000 0.351 136 F C 1.220 177.052 175.800 0.053 0.000 1.136 136 F CA 0.106 58.121 58.000 0.024 0.000 1.298 136 F CB 0.639 39.669 39.000 0.050 0.000 1.145 136 F HN -0.099 nan 8.300 nan 0.000 0.593 137 R N 1.535 122.174 120.500 0.232 0.000 2.686 137 R HA 0.582 4.925 4.340 0.005 0.000 0.286 137 R C -0.812 175.679 176.300 0.319 0.000 0.969 137 R CA -1.235 55.010 56.100 0.242 0.000 0.898 137 R CB 1.734 32.183 30.300 0.248 0.000 1.183 137 R HN 0.679 nan 8.270 nan 0.000 0.456 138 A N 3.026 125.979 122.820 0.222 0.000 2.520 138 A HA 0.199 4.523 4.320 0.005 0.000 0.245 138 A C 0.059 177.767 177.584 0.207 0.000 1.072 138 A CA 0.475 52.621 52.037 0.181 0.000 0.761 138 A CB 0.032 19.090 19.000 0.096 0.000 1.004 138 A HN 0.844 nan 8.150 nan 0.000 0.499 139 H N 1.181 120.273 119.070 0.038 0.000 5.120 139 H HA 0.196 4.756 4.556 0.006 0.000 0.090 139 H C -0.023 175.321 175.328 0.027 0.000 1.292 139 H CA -0.405 55.662 56.048 0.031 0.000 0.528 139 H CB 0.115 29.895 29.762 0.031 0.000 1.593 139 H HN 0.795 nan 8.280 nan 0.000 0.138 140 E N 1.308 121.617 120.200 0.182 0.000 2.405 140 E HA 0.226 4.579 4.350 0.005 0.000 0.253 140 E C -0.227 176.414 176.600 0.068 0.000 1.257 140 E CA -0.399 56.060 56.400 0.098 0.000 0.960 140 E CB 1.209 30.963 29.700 0.090 0.000 1.077 140 E HN 0.059 nan 8.360 nan 0.000 0.512 141 R N 1.179 121.709 120.500 0.049 0.000 2.445 141 R HA 0.095 4.438 4.340 0.005 0.000 0.308 141 R C -1.080 175.239 176.300 0.032 0.000 0.961 141 R CA -0.426 55.696 56.100 0.037 0.000 0.862 141 R CB 1.109 31.427 30.300 0.030 0.000 1.144 141 R HN 0.430 nan 8.270 nan 0.000 0.447 142 Q N 4.483 124.298 119.800 0.026 0.000 2.296 142 Q HA 0.211 4.554 4.340 0.005 0.000 0.262 142 Q C -0.835 175.177 176.000 0.019 0.000 0.981 142 Q CA -0.055 55.761 55.803 0.022 0.000 0.905 142 Q CB 0.670 29.417 28.738 0.015 0.000 1.186 142 Q HN 0.465 nan 8.270 nan 0.000 0.399 143 M N 3.862 123.473 119.600 0.019 0.000 2.364 143 M HA 0.451 4.935 4.480 0.005 0.000 0.334 143 M C -0.569 175.739 176.300 0.013 0.000 1.107 143 M CA -0.297 55.013 55.300 0.016 0.000 0.988 143 M CB 1.535 34.145 32.600 0.017 0.000 1.673 143 M HN 0.606 nan 8.290 nan 0.000 0.441 144 R N 2.393 122.900 120.500 0.010 0.000 2.621 144 R HA 0.781 5.124 4.340 0.005 0.000 0.292 144 R C -2.080 174.224 176.300 0.007 0.000 0.969 144 R CA -0.731 55.373 56.100 0.008 0.000 0.887 144 R CB 1.834 32.138 30.300 0.007 0.000 1.180 144 R HN 0.624 nan 8.270 nan 0.000 0.450 145 L N 3.245 124.471 121.223 0.005 0.000 2.376 145 L HA 0.470 4.813 4.340 0.005 0.000 0.275 145 L C -1.635 175.237 176.870 0.003 0.000 0.987 145 L CA -0.261 54.582 54.840 0.005 0.000 0.828 145 L CB 2.053 44.115 42.059 0.005 0.000 1.249 145 L HN 0.668 nan 8.230 nan 0.000 0.409 146 D N 4.315 124.717 120.400 0.003 0.000 2.249 146 D HA 0.521 5.164 4.640 0.005 0.000 0.246 146 D C -0.321 175.980 176.300 0.001 0.000 1.114 146 D CA -0.102 53.899 54.000 0.002 0.000 0.854 146 D CB 1.213 42.014 40.800 0.001 0.000 1.132 146 D HN 0.285 nan 8.370 nan 0.000 0.461 147 L N 0.000 121.223 121.223 0.001 0.000 2.949 147 L HA 0.000 4.343 4.340 0.005 0.000 0.249 147 L CA 0.000 54.840 54.840 0.001 0.000 0.813 147 L CB 0.000 42.059 42.059 0.000 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502