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 1tlq_1_A DATA FIRST_RESID 6 DATA SEQUENCE YTXNEXVDIT KDXLNKRGVX IEDIARIVQK LQEKYNPNLP LSVCXENVEK DATA SEQUENCE VLNKREIIHA VLTGLALDQL AEQKLLPEPL QHLVETDEPL YGIDEIIPLS DATA SEQUENCE IVNVYGSIGL TNFGYLDKEK IGIIKELDES PDGIHTFLDD IVAALAAAAA DATA SEQUENCE SRIAHTHQDL Q 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.911 175.900 0.019 0.000 1.272 6 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 6 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 13 D N 1.280 121.698 120.400 0.031 0.000 2.097 13 D HA -0.026 4.614 4.640 0.000 0.000 0.197 13 D C 2.043 178.361 176.300 0.031 0.000 0.984 13 D CA 1.798 55.816 54.000 0.030 0.000 0.826 13 D CB -0.004 40.816 40.800 0.035 0.000 0.973 13 D HN 0.464 nan 8.370 nan 0.000 0.460 14 I N 1.069 121.663 120.570 0.041 0.000 2.113 14 I HA -0.350 3.820 4.170 0.000 0.000 0.242 14 I C 2.306 178.433 176.117 0.015 0.000 1.064 14 I CA 1.466 62.786 61.300 0.033 0.000 1.320 14 I CB -0.526 37.494 38.000 0.034 0.000 1.028 14 I HN 0.045 nan 8.210 nan 0.000 0.406 15 T N 0.740 115.301 114.554 0.010 0.000 2.652 15 T HA -0.197 4.153 4.350 0.000 0.000 0.267 15 T C 1.801 176.508 174.700 0.012 0.000 1.039 15 T CA 1.452 63.556 62.100 0.007 0.000 1.153 15 T CB -0.224 68.648 68.868 0.006 0.000 0.863 15 T HN 0.358 nan 8.240 nan 0.000 0.428 16 K N 0.986 121.394 120.400 0.013 0.000 2.209 16 K HA -0.025 4.295 4.320 0.000 0.000 0.204 16 K C 0.718 177.326 176.600 0.014 0.000 1.048 16 K CA 0.664 56.959 56.287 0.012 0.000 0.940 16 K CB -0.125 32.382 32.500 0.011 0.000 0.729 16 K HN 0.404 nan 8.250 nan 0.000 0.451 20 N N 1.479 120.188 118.700 0.015 0.000 2.058 20 N HA -0.147 4.594 4.740 0.000 0.000 0.191 20 N C 1.511 177.028 175.510 0.011 0.000 1.037 20 N CA 1.409 54.466 53.050 0.012 0.000 0.848 20 N CB -0.051 38.443 38.487 0.010 0.000 1.021 20 N HN 0.248 nan 8.380 nan 0.000 0.422 21 K N 0.705 121.113 120.400 0.013 0.000 2.127 21 K HA -0.094 4.227 4.320 0.000 0.000 0.208 21 K C 1.204 177.813 176.600 0.015 0.000 1.047 21 K CA 1.000 57.294 56.287 0.013 0.000 0.927 21 K CB 0.119 32.627 32.500 0.014 0.000 0.716 21 K HN 0.074 nan 8.250 nan 0.000 0.450 22 R N -0.717 119.795 120.500 0.020 0.000 2.323 22 R HA 0.013 4.354 4.340 0.000 0.000 0.198 22 R C 1.091 177.399 176.300 0.013 0.000 0.988 22 R CA 0.785 56.900 56.100 0.024 0.000 1.041 22 R CB -0.451 29.874 30.300 0.042 0.000 0.926 22 R HN 0.469 nan 8.270 nan 0.000 0.476 23 G N -0.030 108.775 108.800 0.008 0.000 2.142 23 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 23 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 23 G C -0.036 174.865 174.900 0.002 0.000 1.015 23 G CA 0.235 45.334 45.100 -0.001 0.000 0.716 23 G HN 0.169 nan 8.290 nan 0.000 0.508 27 E N 1.619 121.817 120.200 -0.003 0.000 2.230 27 E HA -0.046 4.305 4.350 0.000 0.000 0.192 27 E C 0.844 177.441 176.600 -0.003 0.000 0.987 27 E CA 1.008 57.406 56.400 -0.005 0.000 0.841 27 E CB 0.094 29.792 29.700 -0.003 0.000 0.783 27 E HN 0.410 nan 8.360 nan 0.000 0.481 28 D N 1.604 122.004 120.400 -0.000 0.000 2.144 28 D HA -0.080 4.560 4.640 0.000 0.000 0.200 28 D C 2.153 178.456 176.300 0.004 0.000 0.978 28 D CA 0.918 54.919 54.000 0.002 0.000 0.833 28 D CB 0.015 40.818 40.800 0.005 0.000 0.961 28 D HN 0.275 nan 8.370 nan 0.000 0.470 29 I N 1.584 122.156 120.570 0.003 0.000 2.202 29 I HA -0.200 3.970 4.170 0.000 0.000 0.242 29 I C 2.646 178.759 176.117 -0.006 0.000 1.091 29 I CA 0.863 62.165 61.300 0.003 0.000 1.368 29 I CB -0.340 37.658 38.000 -0.002 0.000 1.058 29 I HN -0.114 nan 8.210 nan 0.000 0.410 30 A N 0.730 123.541 122.820 -0.014 0.000 2.019 30 A HA -0.200 4.120 4.320 0.000 0.000 0.219 30 A C 2.403 179.976 177.584 -0.018 0.000 1.164 30 A CA 1.405 53.429 52.037 -0.023 0.000 0.644 30 A CB -0.605 18.381 19.000 -0.024 0.000 0.805 30 A HN 0.317 nan 8.150 nan 0.000 0.449 31 R N -0.811 119.684 120.500 -0.009 0.000 2.081 31 R HA -0.038 4.302 4.340 0.000 0.000 0.235 31 R C 1.854 178.154 176.300 0.000 0.000 1.131 31 R CA 1.654 57.751 56.100 -0.005 0.000 0.960 31 R CB -0.344 29.956 30.300 -0.000 0.000 0.856 31 R HN 0.594 nan 8.270 nan 0.000 0.436 32 I N -0.241 120.334 120.570 0.008 0.000 2.353 32 I HA -0.222 3.948 4.170 0.000 0.000 0.248 32 I C 2.135 178.264 176.117 0.020 0.000 1.119 32 I CA 0.695 62.010 61.300 0.025 0.000 1.417 32 I CB -0.112 37.910 38.000 0.038 0.000 1.078 32 I HN -0.040 nan 8.210 nan 0.000 0.421 33 V N 1.621 121.535 119.914 -0.001 0.000 2.250 33 V HA -0.382 3.738 4.120 0.000 0.000 0.250 33 V C 2.644 178.717 176.094 -0.036 0.000 1.060 33 V CA 2.649 64.935 62.300 -0.023 0.000 1.030 33 V CB -1.040 30.753 31.823 -0.050 0.000 0.643 33 V HN 0.652 nan 8.190 nan 0.000 0.445 34 Q N 0.622 120.399 119.800 -0.037 0.000 2.084 34 Q HA -0.301 4.040 4.340 0.000 0.000 0.202 34 Q C 2.164 178.147 176.000 -0.029 0.000 0.978 34 Q CA 2.111 57.884 55.803 -0.049 0.000 0.844 34 Q CB -0.507 28.204 28.738 -0.046 0.000 0.898 34 Q HN 0.504 nan 8.270 nan 0.000 0.426 35 K N 0.473 120.871 120.400 -0.003 0.000 2.218 35 K HA -0.143 4.178 4.320 0.000 0.000 0.205 35 K C 1.777 178.390 176.600 0.022 0.000 1.046 35 K CA 0.982 57.280 56.287 0.017 0.000 0.933 35 K CB -0.292 32.231 32.500 0.039 0.000 0.728 35 K HN 0.280 nan 8.250 nan 0.000 0.454 36 L N 0.681 121.914 121.223 0.017 0.000 2.141 36 L HA -0.053 4.287 4.340 0.000 0.000 0.209 36 L C 1.283 178.141 176.870 -0.020 0.000 1.094 36 L CA 1.658 56.500 54.840 0.003 0.000 0.763 36 L CB -0.485 41.582 42.059 0.014 0.000 0.908 36 L HN 0.290 nan 8.230 nan 0.000 0.437 37 Q N -0.539 119.239 119.800 -0.037 0.000 2.201 37 Q HA 0.026 4.366 4.340 0.000 0.000 0.217 37 Q C 1.500 177.495 176.000 -0.008 0.000 0.860 37 Q CA -0.050 55.725 55.803 -0.047 0.000 0.984 37 Q CB 0.259 28.864 28.738 -0.223 0.000 1.095 37 Q HN 0.656 nan 8.270 nan 0.000 0.477 38 E N 1.116 121.319 120.200 0.004 0.000 2.012 38 E HA -0.211 4.139 4.350 0.000 0.000 0.197 38 E C 1.213 177.837 176.600 0.040 0.000 1.007 38 E CA 0.743 57.152 56.400 0.014 0.000 0.816 38 E CB -0.103 29.605 29.700 0.012 0.000 0.762 38 E HN -0.077 nan 8.360 nan 0.000 0.451 39 K N 0.155 120.581 120.400 0.042 0.000 2.052 39 K HA -0.221 4.099 4.320 0.000 0.000 0.215 39 K C 2.196 178.864 176.600 0.114 0.000 1.053 39 K CA 1.786 58.104 56.287 0.051 0.000 0.934 39 K CB -0.910 31.603 32.500 0.021 0.000 0.717 39 K HN 0.358 nan 8.250 nan 0.000 0.450 40 Y N 1.151 121.427 120.300 -0.041 0.000 2.145 40 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 40 Y C 0.299 176.183 175.900 -0.026 0.000 1.145 40 Y CA 1.267 59.344 58.100 -0.039 0.000 1.148 40 Y CB 0.112 38.540 38.460 -0.053 0.000 0.981 40 Y HN 0.068 nan 8.280 nan 0.000 0.507 41 N N -0.277 118.495 118.700 0.119 0.000 2.732 41 N HA 0.159 4.899 4.740 0.000 0.000 0.235 41 N C -2.520 172.976 175.510 -0.025 0.000 1.466 41 N CA -0.862 52.176 53.050 -0.020 0.000 0.751 41 N CB 0.995 39.331 38.487 -0.251 0.000 1.317 41 N HN 0.078 nan 8.380 nan 0.000 0.525 42 P HA -0.015 nan 4.420 nan 0.000 0.231 42 P C 0.037 177.333 177.300 -0.007 0.000 1.158 42 P CA 0.973 64.076 63.100 0.006 0.000 0.763 42 P CB 0.365 32.075 31.700 0.017 0.000 0.805 43 N N 0.147 118.840 118.700 -0.011 0.000 2.635 43 N HA 0.162 4.902 4.740 0.000 0.000 0.307 43 N C -0.471 175.027 175.510 -0.020 0.000 1.433 43 N CA -0.315 52.729 53.050 -0.009 0.000 0.973 43 N CB 0.169 38.658 38.487 0.004 0.000 1.304 43 N HN 0.155 nan 8.380 nan 0.000 0.507 44 L N 0.871 122.070 121.223 -0.041 0.000 2.287 44 L HA 0.588 4.928 4.340 0.000 0.000 0.287 44 L C -2.553 174.291 176.870 -0.043 0.000 1.022 44 L CA -1.667 53.136 54.840 -0.061 0.000 0.814 44 L CB 1.229 43.209 42.059 -0.132 0.000 1.217 44 L HN -0.101 nan 8.230 nan 0.000 0.420 45 P HA 0.075 nan 4.420 nan 0.000 0.271 45 P C 0.709 177.994 177.300 -0.024 0.000 1.233 45 P CA -0.228 62.863 63.100 -0.014 0.000 0.764 45 P CB 0.899 32.601 31.700 0.003 0.000 0.825 46 L N 4.338 125.548 121.223 -0.020 0.000 2.064 46 L HA -0.337 4.003 4.340 0.000 0.000 0.216 46 L C 2.151 179.011 176.870 -0.017 0.000 1.077 46 L CA 2.798 57.626 54.840 -0.020 0.000 0.766 46 L CB -0.986 41.065 42.059 -0.013 0.000 0.890 46 L HN 0.432 nan 8.230 nan 0.000 0.435 47 S N -2.405 113.289 115.700 -0.010 0.000 2.383 47 S HA -0.131 4.339 4.470 0.000 0.000 0.227 47 S C 1.896 176.494 174.600 -0.004 0.000 1.026 47 S CA 1.162 59.359 58.200 -0.005 0.000 0.981 47 S CB -1.017 62.184 63.200 0.002 0.000 0.818 47 S HN 0.266 nan 8.310 nan 0.000 0.472 48 V N 2.020 121.932 119.914 -0.003 0.000 2.307 48 V HA -0.119 4.002 4.120 0.000 0.000 0.245 48 V C 2.136 178.208 176.094 -0.036 0.000 1.045 48 V CA 0.871 63.170 62.300 -0.001 0.000 1.024 48 V CB -1.215 30.616 31.823 0.014 0.000 0.651 48 V HN 0.652 nan 8.190 nan 0.000 0.449 52 N N 1.431 120.115 118.700 -0.026 0.000 2.058 52 N HA -0.130 4.610 4.740 0.000 0.000 0.191 52 N C 1.971 177.434 175.510 -0.077 0.000 1.037 52 N CA 2.065 55.087 53.050 -0.047 0.000 0.848 52 N CB -0.137 38.309 38.487 -0.068 0.000 1.021 52 N HN 0.030 nan 8.380 nan 0.000 0.422 53 V N 2.177 122.044 119.914 -0.077 0.000 2.265 53 V HA -0.291 3.829 4.120 0.000 0.000 0.260 53 V C 2.273 178.336 176.094 -0.052 0.000 1.084 53 V CA 1.942 64.201 62.300 -0.069 0.000 1.086 53 V CB -0.556 31.238 31.823 -0.050 0.000 0.704 53 V HN 0.356 nan 8.190 nan 0.000 0.457 54 E N -0.905 119.278 120.200 -0.029 0.000 2.158 54 E HA -0.108 4.242 4.350 0.000 0.000 0.191 54 E C 2.318 178.915 176.600 -0.005 0.000 0.982 54 E CA 0.504 56.896 56.400 -0.013 0.000 0.823 54 E CB -0.101 29.596 29.700 -0.004 0.000 0.766 54 E HN 0.535 nan 8.360 nan 0.000 0.468 55 K N 0.640 121.038 120.400 -0.003 0.000 2.062 55 K HA -0.041 4.280 4.320 0.000 0.000 0.205 55 K C 2.275 178.899 176.600 0.041 0.000 1.051 55 K CA 0.415 56.717 56.287 0.025 0.000 0.941 55 K CB -0.517 32.009 32.500 0.043 0.000 0.719 55 K HN -0.002 nan 8.250 nan 0.000 0.440 56 V N 2.229 122.135 119.914 -0.013 0.000 2.250 56 V HA -0.262 3.858 4.120 0.000 0.000 0.250 56 V C 2.338 178.434 176.094 0.004 0.000 1.060 56 V CA 1.736 64.009 62.300 -0.046 0.000 1.030 56 V CB -0.514 31.153 31.823 -0.260 0.000 0.643 56 V HN 0.246 nan 8.190 nan 0.000 0.445 57 L N 0.273 121.486 121.223 -0.017 0.000 2.549 57 L HA -0.092 4.248 4.340 0.000 0.000 0.230 57 L C 1.783 178.652 176.870 -0.001 0.000 1.162 57 L CA 0.891 55.727 54.840 -0.008 0.000 0.834 57 L CB -0.635 41.419 42.059 -0.010 0.000 0.947 57 L HN 0.402 nan 8.230 nan 0.000 0.452 58 N N -0.030 118.677 118.700 0.012 0.000 2.314 58 N HA 0.026 4.766 4.740 0.000 0.000 0.200 58 N C -0.081 175.430 175.510 0.002 0.000 1.135 58 N CA 0.251 53.306 53.050 0.008 0.000 0.835 58 N CB 0.460 38.957 38.487 0.015 0.000 0.989 58 N HN 0.211 nan 8.380 nan 0.000 0.478 59 K N 1.027 121.430 120.400 0.005 0.000 2.185 59 K HA 0.192 4.513 4.320 0.000 0.000 0.269 59 K C 0.994 177.541 176.600 -0.088 0.000 0.987 59 K CA -0.444 55.832 56.287 -0.018 0.000 0.865 59 K CB 2.262 34.778 32.500 0.027 0.000 1.090 59 K HN -0.004 nan 8.250 nan 0.000 0.450 60 R N 2.100 122.513 120.500 -0.144 0.000 2.115 60 R HA -0.204 4.136 4.340 0.000 0.000 0.239 60 R C 1.320 177.350 176.300 -0.450 0.000 1.133 60 R CA 1.809 57.718 56.100 -0.318 0.000 0.935 60 R CB 0.191 30.327 30.300 -0.274 0.000 0.853 60 R HN 0.582 nan 8.270 nan 0.000 0.433 61 E N 0.203 120.271 120.200 -0.219 0.000 2.086 61 E HA -0.246 4.105 4.350 0.000 0.000 0.200 61 E C 2.041 178.622 176.600 -0.031 0.000 1.012 61 E CA 1.504 57.860 56.400 -0.073 0.000 0.812 61 E CB -0.296 29.394 29.700 -0.017 0.000 0.743 61 E HN 0.317 nan 8.360 nan 0.000 0.453 62 I N 0.872 121.424 120.570 -0.030 0.000 2.286 62 I HA -0.228 3.942 4.170 0.000 0.000 0.248 62 I C 2.395 178.508 176.117 -0.006 0.000 1.115 62 I CA 0.913 62.214 61.300 0.002 0.000 1.392 62 I CB -0.322 37.694 38.000 0.026 0.000 1.065 62 I HN 0.067 nan 8.210 nan 0.000 0.418 63 I N -0.926 119.611 120.570 -0.055 0.000 2.233 63 I HA -0.293 3.877 4.170 0.000 0.000 0.243 63 I C 2.456 178.610 176.117 0.063 0.000 1.093 63 I CA 0.932 62.217 61.300 -0.024 0.000 1.380 63 I CB -0.391 37.566 38.000 -0.071 0.000 1.067 63 I HN 0.233 nan 8.210 nan 0.000 0.413 64 H N 0.607 119.660 119.070 -0.029 0.000 2.400 64 H HA -0.225 4.331 4.556 0.000 0.000 0.295 64 H C 2.162 177.470 175.328 -0.033 0.000 1.118 64 H CA 1.537 57.562 56.048 -0.037 0.000 1.256 64 H CB -0.638 29.106 29.762 -0.031 0.000 1.365 64 H HN 0.422 nan 8.280 nan 0.000 0.502 65 A N 0.055 122.937 122.820 0.105 0.000 1.874 65 A HA -0.033 4.287 4.320 0.000 0.000 0.214 65 A C 2.804 180.411 177.584 0.038 0.000 1.189 65 A CA 1.195 53.264 52.037 0.054 0.000 0.615 65 A CB -0.688 18.331 19.000 0.032 0.000 0.830 65 A HN 0.218 nan 8.150 nan 0.000 0.443 66 V N 0.705 120.640 119.914 0.036 0.000 2.324 66 V HA -0.308 3.812 4.120 0.000 0.000 0.250 66 V C 2.569 178.671 176.094 0.013 0.000 1.060 66 V CA 2.082 64.400 62.300 0.030 0.000 1.042 66 V CB -0.911 30.926 31.823 0.024 0.000 0.650 66 V HN 0.560 nan 8.190 nan 0.000 0.450 67 L N -0.515 120.713 121.223 0.008 0.000 2.083 67 L HA -0.180 4.160 4.340 0.000 0.000 0.209 67 L C 2.563 179.397 176.870 -0.059 0.000 1.083 67 L CA 1.993 56.820 54.840 -0.022 0.000 0.752 67 L CB -0.946 41.098 42.059 -0.024 0.000 0.899 67 L HN 0.362 nan 8.230 nan 0.000 0.433 68 T N -0.591 113.924 114.554 -0.065 0.000 2.851 68 T HA -0.041 4.309 4.350 0.000 0.000 0.262 68 T C 1.861 176.433 174.700 -0.213 0.000 1.043 68 T CA 1.081 63.108 62.100 -0.123 0.000 1.140 68 T CB -0.373 68.436 68.868 -0.098 0.000 0.872 68 T HN 0.516 nan 8.240 nan 0.000 0.446 69 G N 1.746 110.459 108.800 -0.144 0.000 2.446 69 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 69 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 69 G C 1.371 176.178 174.900 -0.156 0.000 1.168 69 G CA 0.619 45.623 45.100 -0.160 0.000 0.771 69 G HN 0.311 nan 8.290 nan 0.000 0.551 70 L N 1.142 122.331 121.223 -0.055 0.000 2.179 70 L HA 0.275 4.615 4.340 0.000 0.000 0.208 70 L C 3.233 180.072 176.870 -0.052 0.000 1.096 70 L CA 1.195 56.030 54.840 -0.008 0.000 0.779 70 L CB -1.152 40.913 42.059 0.009 0.000 0.922 70 L HN 0.303 nan 8.230 nan 0.000 0.443 71 A N -0.690 122.071 122.820 -0.097 0.000 1.917 71 A HA -0.215 4.105 4.320 0.000 0.000 0.219 71 A C 2.148 179.648 177.584 -0.141 0.000 1.182 71 A CA 1.620 53.594 52.037 -0.105 0.000 0.633 71 A CB -0.658 18.268 19.000 -0.122 0.000 0.819 71 A HN 0.305 nan 8.150 nan 0.000 0.448 72 L N -0.181 120.868 121.223 -0.289 0.000 2.109 72 L HA -0.096 4.244 4.340 0.000 0.000 0.207 72 L C 1.787 178.597 176.870 -0.101 0.000 1.086 72 L CA 1.814 56.438 54.840 -0.361 0.000 0.760 72 L CB -1.413 40.001 42.059 -1.075 0.000 0.910 72 L HN 0.339 nan 8.230 nan 0.000 0.437 73 D N -0.761 119.640 120.400 0.001 0.000 2.144 73 D HA -0.183 4.457 4.640 0.000 0.000 0.199 73 D C 2.265 178.605 176.300 0.066 0.000 0.984 73 D CA 1.044 55.130 54.000 0.143 0.000 0.834 73 D CB 0.208 41.113 40.800 0.175 0.000 0.955 73 D HN 0.419 nan 8.370 nan 0.000 0.465 74 Q N -0.556 119.256 119.800 0.019 0.000 2.204 74 Q HA 0.132 4.472 4.340 0.000 0.000 0.198 74 Q C 2.415 178.420 176.000 0.007 0.000 0.946 74 Q CA 0.132 55.946 55.803 0.018 0.000 0.859 74 Q CB 0.217 28.960 28.738 0.007 0.000 0.946 74 Q HN 0.252 nan 8.270 nan 0.000 0.474 75 L N 0.275 121.493 121.223 -0.010 0.000 2.187 75 L HA -0.182 4.159 4.340 0.000 0.000 0.213 75 L C 2.357 179.229 176.870 0.003 0.000 1.100 75 L CA 1.055 55.889 54.840 -0.010 0.000 0.765 75 L CB -0.587 41.455 42.059 -0.028 0.000 0.904 75 L HN 0.196 nan 8.230 nan 0.000 0.437 76 A N 0.805 123.635 122.820 0.017 0.000 1.898 76 A HA -0.143 4.178 4.320 0.000 0.000 0.214 76 A C 2.200 179.798 177.584 0.022 0.000 1.183 76 A CA 1.059 53.110 52.037 0.023 0.000 0.622 76 A CB -0.360 18.666 19.000 0.044 0.000 0.824 76 A HN 0.584 nan 8.150 nan 0.000 0.444 77 E N -0.851 119.367 120.200 0.030 0.000 2.478 77 E HA -0.151 4.200 4.350 0.000 0.000 0.198 77 E C 0.763 177.374 176.600 0.018 0.000 1.046 77 E CA 0.788 57.205 56.400 0.027 0.000 0.870 77 E CB -0.124 29.597 29.700 0.035 0.000 0.818 77 E HN 0.417 nan 8.360 nan 0.000 0.527 78 Q N 0.777 120.585 119.800 0.013 0.000 2.204 78 Q HA 0.117 4.457 4.340 0.000 0.000 0.209 78 Q C -0.659 175.345 176.000 0.007 0.000 0.861 78 Q CA -0.047 55.762 55.803 0.009 0.000 0.971 78 Q CB 0.368 29.109 28.738 0.005 0.000 1.095 78 Q HN 0.050 nan 8.270 nan 0.000 0.486 79 K N -0.460 119.946 120.400 0.009 0.000 3.177 79 K HA -0.203 4.117 4.320 0.000 0.000 0.266 79 K C 0.042 176.645 176.600 0.005 0.000 0.937 79 K CA 0.497 56.789 56.287 0.008 0.000 0.702 79 K CB -1.947 30.559 32.500 0.009 0.000 1.365 79 K HN 0.327 nan 8.250 nan 0.000 0.466 80 L N -0.946 120.279 121.223 0.003 0.000 2.640 80 L HA 0.216 4.556 4.340 0.000 0.000 0.230 80 L C 0.571 177.440 176.870 -0.002 0.000 1.123 80 L CA -0.248 54.591 54.840 -0.001 0.000 0.900 80 L CB 0.161 42.217 42.059 -0.005 0.000 1.146 80 L HN 0.159 nan 8.230 nan 0.000 0.484 81 L N 1.176 122.399 121.223 0.000 0.000 2.375 81 L HA 0.335 4.675 4.340 0.000 0.000 0.271 81 L C -1.809 175.064 176.870 0.005 0.000 1.107 81 L CA -1.899 52.942 54.840 0.001 0.000 0.806 81 L CB 0.234 42.293 42.059 0.001 0.000 1.146 81 L HN -0.159 nan 8.230 nan 0.000 0.447 82 P HA 0.059 nan 4.420 nan 0.000 0.272 82 P C -0.898 176.411 177.300 0.015 0.000 1.254 82 P CA -0.326 62.780 63.100 0.011 0.000 0.795 82 P CB 0.847 32.555 31.700 0.012 0.000 1.022 83 E N 0.878 121.088 120.200 0.017 0.000 2.179 83 E HA 0.266 4.616 4.350 0.000 0.000 0.275 83 E C -1.504 175.112 176.600 0.025 0.000 0.945 83 E CA -1.701 54.713 56.400 0.023 0.000 0.792 83 E CB 1.111 30.819 29.700 0.014 0.000 1.125 83 E HN 0.380 nan 8.360 nan 0.000 0.397 84 P HA 0.086 nan 4.420 nan 0.000 0.267 84 P C 1.201 178.531 177.300 0.050 0.000 1.289 84 P CA -0.109 63.030 63.100 0.065 0.000 0.866 84 P CB 0.435 32.184 31.700 0.081 0.000 1.309 85 L N 1.125 122.354 121.223 0.009 0.000 2.043 85 L HA -0.231 4.110 4.340 0.000 0.000 0.212 85 L C 2.508 179.319 176.870 -0.097 0.000 1.075 85 L CA 2.146 56.952 54.840 -0.057 0.000 0.752 85 L CB -1.091 40.969 42.059 0.002 0.000 0.891 85 L HN -0.076 nan 8.230 nan 0.000 0.432 86 Q N -0.783 119.003 119.800 -0.024 0.000 2.061 86 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 86 Q C 2.301 178.281 176.000 -0.033 0.000 0.984 86 Q CA 2.435 58.228 55.803 -0.017 0.000 0.846 86 Q CB -0.461 28.287 28.738 0.017 0.000 0.902 86 Q HN 0.823 nan 8.270 nan 0.000 0.421 87 H N -0.931 118.093 119.070 -0.077 0.000 2.403 87 H HA 0.087 4.643 4.556 0.000 0.000 0.298 87 H C 1.667 176.926 175.328 -0.116 0.000 1.059 87 H CA 1.345 57.348 56.048 -0.074 0.000 1.363 87 H CB -0.145 29.586 29.762 -0.052 0.000 1.410 87 H HN 0.292 nan 8.280 nan 0.000 0.528 88 L N -0.171 120.778 121.223 -0.456 0.000 2.017 88 L HA -0.149 4.191 4.340 0.000 0.000 0.208 88 L C 2.510 179.038 176.870 -0.570 0.000 1.073 88 L CA 1.173 55.685 54.840 -0.547 0.000 0.745 88 L CB -0.505 41.276 42.059 -0.464 0.000 0.894 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 V N -0.424 119.187 119.914 -0.506 0.000 2.307 89 V HA -0.272 3.848 4.120 0.000 0.000 0.245 89 V C 2.444 178.409 176.094 -0.214 0.000 1.045 89 V CA 1.805 63.902 62.300 -0.339 0.000 1.024 89 V CB -0.477 31.276 31.823 -0.116 0.000 0.651 89 V HN 0.427 nan 8.190 nan 0.000 0.449 90 E N 0.201 120.297 120.200 -0.174 0.000 2.118 90 E HA -0.218 4.133 4.350 0.000 0.000 0.195 90 E C 2.208 178.725 176.600 -0.139 0.000 0.992 90 E CA 1.937 58.270 56.400 -0.110 0.000 0.804 90 E CB -0.093 29.559 29.700 -0.081 0.000 0.741 90 E HN 0.819 nan 8.360 nan 0.000 0.458 91 T N -2.342 112.071 114.554 -0.235 0.000 3.081 91 T HA -0.013 4.337 4.350 0.000 0.000 0.250 91 T C 0.469 175.058 174.700 -0.185 0.000 1.100 91 T CA 0.480 62.462 62.100 -0.196 0.000 1.038 91 T CB 0.273 68.980 68.868 -0.269 0.000 0.962 91 T HN 0.017 nan 8.240 nan 0.000 0.516 92 D N 1.407 121.674 120.400 -0.221 0.000 2.737 92 D HA -0.146 4.494 4.640 0.000 0.000 0.243 92 D C -0.265 175.951 176.300 -0.140 0.000 1.109 92 D CA 0.493 54.377 54.000 -0.192 0.000 0.702 92 D CB -1.526 39.155 40.800 -0.198 0.000 1.068 92 D HN 0.684 nan 8.370 nan 0.000 0.432 93 E N 0.529 120.636 120.200 -0.156 0.000 2.606 93 E HA 0.077 4.427 4.350 0.000 0.000 0.248 93 E C -1.597 174.995 176.600 -0.013 0.000 1.005 93 E CA -0.784 55.567 56.400 -0.082 0.000 0.946 93 E CB 0.755 30.409 29.700 -0.077 0.000 0.928 93 E HN 0.159 nan 8.360 nan 0.000 0.494 94 P HA -0.194 nan 4.420 nan 0.000 0.218 94 P C 0.413 177.707 177.300 -0.011 0.000 1.147 94 P CA 1.381 64.464 63.100 -0.027 0.000 0.827 94 P CB 0.110 31.792 31.700 -0.029 0.000 0.778 95 L N -4.261 116.973 121.223 0.018 0.000 2.667 95 L HA 0.160 4.500 4.340 0.000 0.000 0.232 95 L C 0.626 177.526 176.870 0.051 0.000 1.138 95 L CA -0.590 54.261 54.840 0.018 0.000 0.921 95 L CB -0.368 41.706 42.059 0.026 0.000 1.180 95 L HN -0.076 nan 8.230 nan 0.000 0.487 96 Y N 0.552 120.812 120.300 -0.067 0.000 2.393 96 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 96 Y C 1.074 176.920 175.900 -0.090 0.000 1.029 96 Y CA -0.699 57.358 58.100 -0.072 0.000 1.239 96 Y CB 1.343 39.744 38.460 -0.100 0.000 1.170 96 Y HN -0.043 nan 8.280 nan 0.000 0.515 97 G N 5.908 114.357 108.800 -0.585 0.000 3.441 97 G HA2 0.044 4.004 3.960 0.000 0.000 0.263 97 G HA3 0.044 4.004 3.960 0.000 0.000 0.263 97 G C 0.880 175.502 174.900 -0.464 0.000 1.014 97 G CA -0.094 44.757 45.100 -0.416 0.000 0.833 97 G HN 0.638 nan 8.290 nan 0.000 0.514 98 I N 2.629 122.714 120.570 -0.808 0.000 2.567 98 I HA -0.106 4.064 4.170 0.000 0.000 0.257 98 I C 2.316 178.402 176.117 -0.053 0.000 1.184 98 I CA 1.147 62.241 61.300 -0.342 0.000 1.451 98 I CB -0.682 37.199 38.000 -0.198 0.000 1.089 98 I HN 0.300 nan 8.210 nan 0.000 0.441 99 D N 1.349 121.582 120.400 -0.277 0.000 2.219 99 D HA -0.220 4.420 4.640 0.000 0.000 0.205 99 D C 1.546 177.852 176.300 0.010 0.000 0.970 99 D CA 1.004 54.842 54.000 -0.270 0.000 0.851 99 D CB -0.324 40.029 40.800 -0.744 0.000 0.943 99 D HN 0.283 nan 8.370 nan 0.000 0.488 100 E N -0.267 119.935 120.200 0.004 0.000 2.371 100 E HA 0.090 4.440 4.350 0.000 0.000 0.194 100 E C 2.003 178.754 176.600 0.252 0.000 1.012 100 E CA 0.072 56.591 56.400 0.199 0.000 0.860 100 E CB 0.167 29.901 29.700 0.057 0.000 0.811 100 E HN 0.338 nan 8.360 nan 0.000 0.502 101 I N 0.007 120.642 120.570 0.107 0.000 2.494 101 I HA -0.058 4.113 4.170 0.000 0.000 0.250 101 I C 2.050 178.207 176.117 0.067 0.000 1.112 101 I CA 0.592 61.940 61.300 0.080 0.000 1.438 101 I CB -0.511 37.502 38.000 0.023 0.000 1.111 101 I HN 0.131 nan 8.210 nan 0.000 0.431 102 I N 1.986 122.620 120.570 0.107 0.000 2.113 102 I HA -0.246 3.924 4.170 0.000 0.000 0.242 102 I C -0.614 175.517 176.117 0.024 0.000 1.064 102 I CA 2.010 63.366 61.300 0.094 0.000 1.320 102 I CB -1.607 36.494 38.000 0.168 0.000 1.028 102 I HN 0.136 nan 8.210 nan 0.000 0.406 103 P HA -0.095 nan 4.420 nan 0.000 0.236 103 P C 1.521 178.592 177.300 -0.380 0.000 1.172 103 P CA 1.055 64.045 63.100 -0.183 0.000 0.759 103 P CB -0.071 31.526 31.700 -0.171 0.000 0.843 104 L N -1.463 119.621 121.223 -0.231 0.000 2.313 104 L HA -0.064 4.277 4.340 0.000 0.000 0.214 104 L C 2.415 179.224 176.870 -0.103 0.000 1.119 104 L CA 1.034 55.766 54.840 -0.181 0.000 0.809 104 L CB -0.785 41.243 42.059 -0.052 0.000 0.933 104 L HN 0.046 nan 8.230 nan 0.000 0.449 105 S N 0.217 115.876 115.700 -0.069 0.000 2.399 105 S HA -0.127 4.343 4.470 0.000 0.000 0.231 105 S C 1.830 176.414 174.600 -0.027 0.000 1.022 105 S CA 1.153 59.336 58.200 -0.029 0.000 0.983 105 S CB -0.053 63.144 63.200 -0.006 0.000 0.803 105 S HN 0.294 nan 8.310 nan 0.000 0.480 106 I N 1.095 121.627 120.570 -0.064 0.000 2.270 106 I HA -0.061 4.109 4.170 0.000 0.000 0.239 106 I C 2.300 178.437 176.117 0.034 0.000 1.080 106 I CA 1.006 62.294 61.300 -0.019 0.000 1.383 106 I CB -0.487 37.470 38.000 -0.071 0.000 1.097 106 I HN 0.249 nan 8.210 nan 0.000 0.420 107 V N -1.403 118.457 119.914 -0.090 0.000 2.720 107 V HA -0.197 3.923 4.120 0.000 0.000 0.256 107 V C 1.738 177.857 176.094 0.041 0.000 1.082 107 V CA 1.870 64.161 62.300 -0.015 0.000 1.101 107 V CB -1.540 30.194 31.823 -0.148 0.000 0.693 107 V HN 0.427 nan 8.190 nan 0.000 0.479 108 N N 1.046 119.743 118.700 -0.006 0.000 2.069 108 N HA -0.153 4.587 4.740 0.000 0.000 0.191 108 N C 1.754 177.238 175.510 -0.044 0.000 1.031 108 N CA 1.729 54.771 53.050 -0.014 0.000 0.852 108 N CB -0.379 38.092 38.487 -0.027 0.000 1.018 108 N HN 0.440 nan 8.380 nan 0.000 0.423 109 V N 0.085 119.963 119.914 -0.060 0.000 2.660 109 V HA -0.226 3.894 4.120 0.000 0.000 0.257 109 V C 0.534 176.302 176.094 -0.543 0.000 1.088 109 V CA 1.559 63.713 62.300 -0.243 0.000 1.106 109 V CB -0.656 31.061 31.823 -0.178 0.000 0.686 109 V HN 0.401 nan 8.190 nan 0.000 0.481 110 Y N -0.343 119.931 120.300 -0.044 0.000 2.720 110 Y HA 0.543 5.094 4.550 0.000 0.000 0.268 110 Y C 1.475 177.361 175.900 -0.023 0.000 1.142 110 Y CA 0.038 58.118 58.100 -0.034 0.000 1.193 110 Y CB 0.147 38.603 38.460 -0.007 0.000 1.176 110 Y HN 0.267 nan 8.280 nan 0.000 0.542 111 G N 0.917 109.721 108.800 0.006 0.000 2.591 111 G HA2 -0.403 3.557 3.960 0.000 0.000 0.278 111 G HA3 -0.403 3.557 3.960 0.000 0.000 0.278 111 G C 1.357 176.305 174.900 0.080 0.000 1.293 111 G CA 0.655 45.767 45.100 0.019 0.000 0.930 111 G HN 0.520 nan 8.290 nan 0.000 0.562 112 S N -0.644 115.109 115.700 0.088 0.000 2.383 112 S HA 0.026 4.497 4.470 0.000 0.000 0.227 112 S C 2.456 177.131 174.600 0.124 0.000 1.026 112 S CA 1.732 59.992 58.200 0.100 0.000 0.981 112 S CB -0.213 63.038 63.200 0.085 0.000 0.818 112 S HN 0.644 nan 8.310 nan 0.000 0.472 113 I N 2.354 123.021 120.570 0.162 0.000 2.361 113 I HA -0.075 4.095 4.170 0.000 0.000 0.251 113 I C 2.781 178.992 176.117 0.157 0.000 1.133 113 I CA 1.109 62.503 61.300 0.155 0.000 1.413 113 I CB -0.800 37.315 38.000 0.193 0.000 1.073 113 I HN 0.485 nan 8.210 nan 0.000 0.424 114 G N 0.786 109.691 108.800 0.175 0.000 2.404 114 G HA2 -0.186 3.775 3.960 0.000 0.000 0.215 114 G HA3 -0.186 3.775 3.960 0.000 0.000 0.215 114 G C 1.517 176.521 174.900 0.174 0.000 1.174 114 G CA 0.331 45.529 45.100 0.163 0.000 0.780 114 G HN 0.149 nan 8.290 nan 0.000 0.537 115 L N 0.963 122.278 121.223 0.155 0.000 2.043 115 L HA -0.092 4.248 4.340 0.000 0.000 0.212 115 L C 3.104 180.109 176.870 0.225 0.000 1.075 115 L CA 2.073 57.024 54.840 0.185 0.000 0.752 115 L CB -1.052 41.086 42.059 0.131 0.000 0.891 115 L HN 0.150 nan 8.230 nan 0.000 0.432 116 T N -1.353 113.303 114.554 0.170 0.000 2.812 116 T HA -0.116 4.235 4.350 0.000 0.000 0.264 116 T C 1.748 176.553 174.700 0.176 0.000 1.042 116 T CA 1.545 63.734 62.100 0.147 0.000 1.140 116 T CB -0.280 68.650 68.868 0.103 0.000 0.870 116 T HN 0.397 nan 8.240 nan 0.000 0.445 117 N N 0.044 118.856 118.700 0.187 0.000 2.270 117 N HA 0.018 4.758 4.740 0.000 0.000 0.181 117 N C 1.494 177.172 175.510 0.281 0.000 1.016 117 N CA 0.498 53.672 53.050 0.206 0.000 0.870 117 N CB -0.137 38.446 38.487 0.160 0.000 0.979 117 N HN 0.227 nan 8.380 nan 0.000 0.431 118 F N 1.620 121.629 119.950 0.098 0.000 2.102 118 F HA -0.035 4.492 4.527 0.001 0.000 0.298 118 F C 2.212 178.051 175.800 0.065 0.000 1.105 118 F CA 1.608 59.652 58.000 0.073 0.000 1.239 118 F CB -0.951 38.083 39.000 0.056 0.000 0.991 118 F HN -0.058 nan 8.300 nan 0.000 0.474 119 G N -0.598 108.178 108.800 -0.038 0.000 2.529 119 G HA2 -0.419 3.541 3.960 0.000 0.000 0.219 119 G HA3 -0.419 3.541 3.960 0.000 0.000 0.219 119 G C 1.655 176.501 174.900 -0.089 0.000 1.177 119 G CA 1.291 46.313 45.100 -0.130 0.000 0.773 119 G HN 0.543 nan 8.290 nan 0.000 0.573 120 Y N 1.383 121.642 120.300 -0.069 0.000 2.081 120 Y HA -0.126 4.424 4.550 -0.000 0.000 0.280 120 Y C 2.611 178.465 175.900 -0.078 0.000 1.163 120 Y CA 1.842 59.911 58.100 -0.052 0.000 1.135 120 Y CB -0.498 37.956 38.460 -0.009 0.000 0.970 120 Y HN 0.119 nan 8.280 nan 0.000 0.498 121 L N 0.278 121.410 121.223 -0.152 0.000 2.349 121 L HA -0.213 4.127 4.340 0.000 0.000 0.220 121 L C 1.901 178.607 176.870 -0.273 0.000 1.130 121 L CA 1.707 56.419 54.840 -0.213 0.000 0.791 121 L CB -0.616 41.441 42.059 -0.002 0.000 0.918 121 L HN 0.321 nan 8.230 nan 0.000 0.444 122 D N -0.341 119.853 120.400 -0.343 0.000 2.277 122 D HA -0.130 4.510 4.640 0.000 0.000 0.208 122 D C 2.255 178.401 176.300 -0.256 0.000 0.962 122 D CA 0.802 54.603 54.000 -0.332 0.000 0.865 122 D CB 0.321 40.848 40.800 -0.455 0.000 0.939 122 D HN 0.057 nan 8.370 nan 0.000 0.510 123 K N -0.068 120.163 120.400 -0.280 0.000 2.121 123 K HA 0.045 4.365 4.320 0.000 0.000 0.203 123 K C 0.141 176.582 176.600 -0.264 0.000 1.041 123 K CA 0.440 56.586 56.287 -0.236 0.000 0.969 123 K CB 0.298 32.672 32.500 -0.209 0.000 0.799 123 K HN 0.052 nan 8.250 nan 0.000 0.456 124 E N 2.972 122.914 120.200 -0.431 0.000 1.932 124 E HA 0.034 4.384 4.350 0.000 0.000 0.275 124 E C -0.730 175.709 176.600 -0.268 0.000 1.159 124 E CA 0.065 56.234 56.400 -0.386 0.000 0.905 124 E CB 0.753 30.066 29.700 -0.645 0.000 1.059 124 E HN -0.007 nan 8.360 nan 0.000 0.400 125 K N 3.931 124.237 120.400 -0.156 0.000 2.349 125 K HA 0.306 4.626 4.320 0.000 0.000 0.289 125 K C 0.697 177.262 176.600 -0.058 0.000 1.064 125 K CA -0.149 56.082 56.287 -0.093 0.000 0.947 125 K CB 0.438 32.902 32.500 -0.061 0.000 1.007 125 K HN 0.528 nan 8.250 nan 0.000 0.478 126 I N -2.428 118.120 120.570 -0.035 0.000 3.074 126 I HA 0.708 4.878 4.170 0.000 0.000 0.310 126 I C 0.334 176.454 176.117 0.004 0.000 1.153 126 I CA -0.447 60.848 61.300 -0.009 0.000 0.993 126 I CB 2.156 40.163 38.000 0.011 0.000 1.237 126 I HN 0.684 nan 8.210 nan 0.000 0.443 127 G N 3.162 111.967 108.800 0.007 0.000 2.562 127 G HA2 -0.327 3.633 3.960 0.000 0.000 0.250 127 G HA3 -0.327 3.633 3.960 0.000 0.000 0.250 127 G C 0.272 175.175 174.900 0.005 0.000 1.269 127 G CA 0.457 45.562 45.100 0.009 0.000 0.919 127 G HN 1.082 nan 8.290 nan 0.000 0.574 128 I N 1.093 121.667 120.570 0.006 0.000 2.623 128 I HA -0.064 4.106 4.170 0.000 0.000 0.261 128 I C 2.460 178.582 176.117 0.008 0.000 1.204 128 I CA 1.806 63.107 61.300 0.002 0.000 1.444 128 I CB -0.306 37.698 38.000 0.006 0.000 1.094 128 I HN 0.474 nan 8.210 nan 0.000 0.451 129 I N -0.210 120.371 120.570 0.019 0.000 2.286 129 I HA -0.251 3.919 4.170 0.000 0.000 0.245 129 I C 2.481 178.615 176.117 0.029 0.000 1.104 129 I CA 1.066 62.387 61.300 0.034 0.000 1.397 129 I CB -0.400 37.616 38.000 0.027 0.000 1.072 129 I HN 0.143 nan 8.210 nan 0.000 0.417 130 K N 1.059 121.464 120.400 0.008 0.000 2.025 130 K HA -0.202 4.119 4.320 0.000 0.000 0.207 130 K C 1.974 178.572 176.600 -0.002 0.000 1.049 130 K CA 1.617 57.906 56.287 0.004 0.000 0.933 130 K CB 0.024 32.519 32.500 -0.007 0.000 0.714 130 K HN 0.281 nan 8.250 nan 0.000 0.438 131 E N 0.516 120.706 120.200 -0.017 0.000 2.110 131 E HA -0.199 4.151 4.350 0.000 0.000 0.193 131 E C 1.823 178.372 176.600 -0.086 0.000 0.988 131 E CA 0.744 57.120 56.400 -0.040 0.000 0.804 131 E CB -0.036 29.640 29.700 -0.040 0.000 0.745 131 E HN 0.106 nan 8.360 nan 0.000 0.458 132 L N 1.480 122.644 121.223 -0.097 0.000 2.263 132 L HA -0.151 4.190 4.340 0.000 0.000 0.216 132 L C 0.563 177.157 176.870 -0.461 0.000 1.111 132 L CA 1.543 56.221 54.840 -0.270 0.000 0.773 132 L CB -0.342 41.670 42.059 -0.077 0.000 0.906 132 L HN 0.013 nan 8.230 nan 0.000 0.439 133 D N 1.119 121.498 120.400 -0.035 0.000 2.688 133 D HA 0.048 4.689 4.640 0.000 0.000 0.228 133 D C 0.437 176.737 176.300 -0.000 0.000 1.116 133 D CA 0.138 54.206 54.000 0.114 0.000 1.023 133 D CB 0.150 41.029 40.800 0.132 0.000 1.100 133 D HN 0.353 nan 8.370 nan 0.000 0.487 134 E N 0.203 120.354 120.200 -0.081 0.000 4.052 134 E HA 0.210 4.560 4.350 0.000 0.000 0.219 134 E C -0.118 176.455 176.600 -0.045 0.000 1.166 134 E CA -1.009 55.348 56.400 -0.073 0.000 1.338 134 E CB -0.387 29.244 29.700 -0.115 0.000 1.212 134 E HN 0.006 nan 8.360 nan 0.000 0.432 135 S N 0.447 116.143 115.700 -0.006 0.000 3.740 135 S HA -0.121 4.349 4.470 0.000 0.000 0.637 135 S C -2.575 172.034 174.600 0.016 0.000 2.126 135 S CA 0.153 58.355 58.200 0.005 0.000 2.309 135 S CB -1.975 61.222 63.200 -0.005 0.000 0.330 135 S HN 0.505 nan 8.310 nan 0.000 1.786 136 P HA 0.438 nan 4.420 nan 0.000 0.213 136 P C -0.661 176.649 177.300 0.015 0.000 1.861 136 P CA -0.330 62.788 63.100 0.030 0.000 1.076 136 P CB -0.165 31.553 31.700 0.030 0.000 1.867 137 D N 1.599 121.995 120.400 -0.006 0.000 2.400 137 D HA 0.078 4.718 4.640 0.000 0.000 0.242 137 D C 1.427 177.741 176.300 0.023 0.000 1.077 137 D CA 1.142 55.137 54.000 -0.008 0.000 0.943 137 D CB 0.013 40.789 40.800 -0.040 0.000 0.882 137 D HN 0.454 nan 8.370 nan 0.000 0.529 138 G N 0.464 109.295 108.800 0.051 0.000 2.512 138 G HA2 -0.219 3.741 3.960 0.000 0.000 0.210 138 G HA3 -0.219 3.741 3.960 0.000 0.000 0.210 138 G C -0.599 174.394 174.900 0.156 0.000 1.295 138 G CA -0.738 44.409 45.100 0.078 0.000 0.934 138 G HN 0.106 nan 8.290 nan 0.000 0.554 139 I N 3.020 123.673 120.570 0.139 0.000 2.304 139 I HA 0.329 4.500 4.170 0.000 0.000 0.291 139 I C 0.809 177.048 176.117 0.204 0.000 1.018 139 I CA -0.378 61.002 61.300 0.133 0.000 1.260 139 I CB 0.687 38.735 38.000 0.080 0.000 1.390 139 I HN 0.756 nan 8.210 nan 0.000 0.475 140 H N 3.065 122.160 119.070 0.042 0.000 2.492 140 H HA 0.307 4.863 4.556 0.000 0.000 0.264 140 H C 0.642 175.995 175.328 0.042 0.000 1.150 140 H CA -0.349 55.732 56.048 0.055 0.000 0.962 140 H CB -0.366 29.416 29.762 0.034 0.000 1.766 140 H HN 0.379 nan 8.280 nan 0.000 0.589 141 T N 0.423 114.885 114.554 -0.153 0.000 2.737 141 T HA -0.071 4.279 4.350 0.000 0.000 0.265 141 T C 1.307 175.858 174.700 -0.248 0.000 1.038 141 T CA 1.483 63.428 62.100 -0.258 0.000 1.144 141 T CB -0.199 68.504 68.868 -0.275 0.000 0.866 141 T HN 0.260 nan 8.240 nan 0.000 0.434 142 F N 0.285 120.256 119.950 0.035 0.000 2.416 142 F HA 0.232 4.760 4.527 0.001 0.000 0.296 142 F C 1.903 177.746 175.800 0.071 0.000 1.099 142 F CA -0.049 57.991 58.000 0.067 0.000 1.427 142 F CB -0.308 38.733 39.000 0.068 0.000 1.079 142 F HN 0.049 nan 8.300 nan 0.000 0.536 143 L N 0.325 121.694 121.223 0.243 0.000 2.093 143 L HA -0.164 4.177 4.340 0.000 0.000 0.208 143 L C 1.872 178.835 176.870 0.154 0.000 1.085 143 L CA 1.810 56.763 54.840 0.189 0.000 0.755 143 L CB -0.846 41.322 42.059 0.181 0.000 0.904 143 L HN -0.039 nan 8.230 nan 0.000 0.435 144 D N 0.069 120.549 120.400 0.133 0.000 2.133 144 D HA -0.232 4.408 4.640 0.000 0.000 0.192 144 D C 1.660 178.029 176.300 0.115 0.000 1.001 144 D CA 1.953 56.017 54.000 0.106 0.000 0.844 144 D CB -0.176 40.645 40.800 0.036 0.000 0.944 144 D HN 0.547 nan 8.370 nan 0.000 0.447 145 D N -0.232 120.255 120.400 0.146 0.000 2.277 145 D HA 0.064 4.705 4.640 0.000 0.000 0.209 145 D C 2.408 178.896 176.300 0.315 0.000 0.970 145 D CA -0.099 54.061 54.000 0.267 0.000 0.874 145 D CB 0.349 41.304 40.800 0.259 0.000 0.982 145 D HN 0.195 nan 8.370 nan 0.000 0.504 146 I N 1.184 121.876 120.570 0.202 0.000 2.194 146 I HA -0.262 3.908 4.170 0.000 0.000 0.246 146 I C 2.439 178.623 176.117 0.111 0.000 1.093 146 I CA 0.925 62.305 61.300 0.135 0.000 1.355 146 I CB 0.012 38.087 38.000 0.126 0.000 1.046 146 I HN -0.123 nan 8.210 nan 0.000 0.413 147 V N 0.504 120.489 119.914 0.119 0.000 2.379 147 V HA -0.213 3.907 4.120 0.000 0.000 0.245 147 V C 2.602 178.762 176.094 0.111 0.000 1.044 147 V CA 1.738 64.092 62.300 0.091 0.000 1.036 147 V CB -0.835 31.034 31.823 0.076 0.000 0.664 147 V HN 0.483 nan 8.190 nan 0.000 0.453 148 A N 0.183 123.105 122.820 0.171 0.000 1.902 148 A HA -0.137 4.184 4.320 0.000 0.000 0.217 148 A C 2.432 180.198 177.584 0.303 0.000 1.181 148 A CA 2.132 54.304 52.037 0.226 0.000 0.623 148 A CB -0.789 18.348 19.000 0.229 0.000 0.818 148 A HN 0.553 nan 8.150 nan 0.000 0.443 149 A N -0.184 122.805 122.820 0.282 0.000 1.877 149 A HA -0.067 4.253 4.320 0.000 0.000 0.216 149 A C 2.156 179.728 177.584 -0.020 0.000 1.186 149 A CA 1.584 53.630 52.037 0.015 0.000 0.620 149 A CB -0.683 18.169 19.000 -0.246 0.000 0.822 149 A HN 0.478 nan 8.150 nan 0.000 0.443 150 L N -0.761 120.457 121.223 -0.007 0.000 2.083 150 L HA -0.185 4.155 4.340 0.000 0.000 0.209 150 L C 3.010 179.844 176.870 -0.060 0.000 1.083 150 L CA 1.091 55.899 54.840 -0.054 0.000 0.752 150 L CB -0.488 41.553 42.059 -0.031 0.000 0.899 150 L HN 0.426 nan 8.230 nan 0.000 0.433 151 A N -0.170 122.650 122.820 0.001 0.000 1.929 151 A HA -0.041 4.279 4.320 0.000 0.000 0.216 151 A C 2.527 180.113 177.584 0.003 0.000 1.176 151 A CA 1.427 53.465 52.037 0.002 0.000 0.628 151 A CB -0.584 18.439 19.000 0.039 0.000 0.816 151 A HN 0.365 nan 8.150 nan 0.000 0.444 152 A N -0.087 122.764 122.820 0.052 0.000 1.898 152 A HA 0.238 4.559 4.320 0.000 0.000 0.216 152 A C 2.473 180.050 177.584 -0.012 0.000 1.181 152 A CA 1.831 53.912 52.037 0.073 0.000 0.620 152 A CB -0.912 18.200 19.000 0.188 0.000 0.819 152 A HN 0.927 nan 8.150 nan 0.000 0.442 153 A N 0.047 122.793 122.820 -0.123 0.000 1.858 153 A HA 0.167 4.488 4.320 0.000 0.000 0.216 153 A C 2.529 179.823 177.584 -0.482 0.000 1.190 153 A CA 2.119 53.928 52.037 -0.381 0.000 0.617 153 A CB -1.131 17.484 19.000 -0.641 0.000 0.827 153 A HN 1.062 nan 8.150 nan 0.000 0.443 154 A N -0.195 122.418 122.820 -0.346 0.000 1.940 154 A HA 0.137 4.457 4.320 0.000 0.000 0.219 154 A C 2.442 179.939 177.584 -0.145 0.000 1.176 154 A CA 2.117 54.005 52.037 -0.248 0.000 0.631 154 A CB -0.950 17.950 19.000 -0.166 0.000 0.814 154 A HN 1.122 nan 8.150 nan 0.000 0.446 155 A N -0.824 121.940 122.820 -0.094 0.000 2.067 155 A HA 0.001 4.321 4.320 0.000 0.000 0.219 155 A C 2.362 179.936 177.584 -0.017 0.000 1.158 155 A CA 2.027 54.026 52.037 -0.063 0.000 0.661 155 A CB -0.519 18.466 19.000 -0.025 0.000 0.801 155 A HN 0.720 nan 8.150 nan 0.000 0.452 156 S N -1.113 114.610 115.700 0.037 0.000 2.483 156 S HA -0.003 4.468 4.470 0.000 0.000 0.221 156 S C 1.982 176.742 174.600 0.266 0.000 1.030 156 S CA 0.624 58.926 58.200 0.171 0.000 0.925 156 S CB -0.341 63.003 63.200 0.240 0.000 0.795 156 S HN 0.566 nan 8.310 nan 0.000 0.511 157 R N 0.298 120.904 120.500 0.176 0.000 2.159 157 R HA 0.095 4.435 4.340 0.000 0.000 0.237 157 R C 1.772 178.155 176.300 0.138 0.000 1.131 157 R CA 1.556 57.792 56.100 0.226 0.000 0.982 157 R CB -0.247 30.123 30.300 0.117 0.000 0.868 157 R HN 0.519 nan 8.270 nan 0.000 0.453 158 I N -0.485 120.096 120.570 0.018 0.000 2.703 158 I HA -0.051 4.119 4.170 0.000 0.000 0.259 158 I C 2.236 178.298 176.117 -0.091 0.000 1.151 158 I CA 0.595 61.838 61.300 -0.095 0.000 1.470 158 I CB -0.028 37.807 38.000 -0.276 0.000 1.112 158 I HN 0.180 nan 8.210 nan 0.000 0.437 159 A N 0.112 122.911 122.820 -0.035 0.000 1.969 159 A HA -0.229 4.091 4.320 0.000 0.000 0.218 159 A C 1.846 179.403 177.584 -0.046 0.000 1.169 159 A CA 1.616 53.669 52.037 0.026 0.000 0.635 159 A CB -0.876 18.190 19.000 0.110 0.000 0.810 159 A HN 0.452 nan 8.150 nan 0.000 0.445 160 H N -2.091 117.053 119.070 0.123 0.000 2.548 160 H HA 0.122 4.678 4.556 0.001 0.000 0.265 160 H C 1.944 177.341 175.328 0.116 0.000 0.969 160 H CA 1.271 57.388 56.048 0.115 0.000 1.155 160 H CB 0.384 30.207 29.762 0.102 0.000 1.394 160 H HN 0.422 nan 8.280 nan 0.000 0.570 161 T N -1.442 113.236 114.554 0.206 0.000 3.252 161 T HA -0.043 4.308 4.350 0.000 0.000 0.233 161 T C 1.266 176.089 174.700 0.205 0.000 0.975 161 T CA 0.215 62.438 62.100 0.204 0.000 1.318 161 T CB -0.154 68.847 68.868 0.223 0.000 1.014 161 T HN 0.323 nan 8.240 nan 0.000 0.418 162 H N 1.761 120.849 119.070 0.029 0.000 2.509 162 H HA -0.090 4.466 4.556 0.000 0.000 0.293 162 H C 2.284 177.636 175.328 0.041 0.000 1.125 162 H CA 1.494 57.553 56.048 0.018 0.000 1.188 162 H CB 0.009 29.758 29.762 -0.022 0.000 1.349 162 H HN 0.294 nan 8.280 nan 0.000 0.528 163 Q N -0.704 119.184 119.800 0.147 0.000 2.349 163 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 163 Q C 1.337 177.382 176.000 0.076 0.000 0.920 163 Q CA 0.465 56.325 55.803 0.095 0.000 0.901 163 Q CB 0.333 29.121 28.738 0.083 0.000 1.021 163 Q HN 0.448 nan 8.270 nan 0.000 0.519 164 D N 1.167 121.623 120.400 0.094 0.000 2.354 164 D HA -0.083 4.557 4.640 0.000 0.000 0.216 164 D C 1.788 178.113 176.300 0.041 0.000 0.970 164 D CA 0.425 54.468 54.000 0.073 0.000 0.905 164 D CB -0.012 40.842 40.800 0.090 0.000 0.903 164 D HN 0.164 nan 8.370 nan 0.000 0.508 165 L N -0.074 121.164 121.223 0.026 0.000 1.943 165 L HA -0.179 4.161 4.340 0.000 0.000 0.215 165 L C 1.295 178.165 176.870 -0.000 0.000 1.074 165 L CA 1.356 56.188 54.840 -0.015 0.000 0.759 165 L CB -0.487 41.533 42.059 -0.065 0.000 0.888 165 L HN 0.133 nan 8.230 nan 0.000 0.433 166 Q N 0.000 119.808 119.800 0.013 0.000 2.315 166 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 166 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 166 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481