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 2yqy_1_B DATA FIRST_RESID 9 DATA SEQUENCE TWDEALKRLE ASRKALLALL READPAWLSA PXXXXAWTPL MVAEHVALVE DATA SEQUENCE DSTARVLRRL RRLAAXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLSLEE DATA SEQUENCE VLALLDRARA FLLEEVAKAD PQNPATFPHP FFGELNPLGW LRAAAYHEAH DATA SEQUENCE HLKALQASL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.789 174.700 0.149 0.000 1.109 9 T CA 0.000 62.165 62.100 0.109 0.000 1.349 9 T CB 0.000 68.927 68.868 0.098 0.000 0.612 10 W N 1.588 122.894 121.300 0.010 0.000 2.333 10 W HA -0.125 4.535 4.660 -0.000 0.000 0.316 10 W C 1.065 177.595 176.519 0.019 0.000 1.215 10 W CA 2.336 59.691 57.345 0.017 0.000 1.278 10 W CB -0.409 29.062 29.460 0.018 0.000 1.154 10 W HN 0.845 nan 8.180 nan 0.000 0.486 11 D N 0.280 120.822 120.400 0.238 0.000 2.144 11 D HA -0.164 4.476 4.640 0.000 0.000 0.199 11 D C 2.351 178.665 176.300 0.025 0.000 0.984 11 D CA 2.325 56.397 54.000 0.119 0.000 0.834 11 D CB -0.605 40.276 40.800 0.135 0.000 0.955 11 D HN 0.474 nan 8.370 nan 0.000 0.465 12 E N 1.059 121.276 120.200 0.027 0.000 2.072 12 E HA -0.035 4.315 4.350 0.000 0.000 0.191 12 E C 2.116 178.699 176.600 -0.030 0.000 0.985 12 E CA 1.450 57.853 56.400 0.005 0.000 0.801 12 E CB -0.814 28.895 29.700 0.015 0.000 0.750 12 E HN 0.317 nan 8.360 nan 0.000 0.452 13 A N -0.095 122.684 122.820 -0.069 0.000 1.933 13 A HA 0.113 4.433 4.320 0.000 0.000 0.218 13 A C 2.412 179.915 177.584 -0.136 0.000 1.175 13 A CA 1.603 53.575 52.037 -0.109 0.000 0.628 13 A CB -0.363 18.534 19.000 -0.171 0.000 0.814 13 A HN 0.439 nan 8.150 nan 0.000 0.444 14 L N -0.020 121.095 121.223 -0.180 0.000 2.017 14 L HA -0.104 4.236 4.340 0.000 0.000 0.208 14 L C 2.973 179.804 176.870 -0.065 0.000 1.073 14 L CA 2.832 57.581 54.840 -0.151 0.000 0.745 14 L CB -0.877 41.092 42.059 -0.151 0.000 0.894 14 L HN 0.440 nan 8.230 nan 0.000 0.432 15 K N -0.380 119.998 120.400 -0.037 0.000 2.103 15 K HA -0.199 4.121 4.320 0.000 0.000 0.207 15 K C 2.251 178.844 176.600 -0.012 0.000 1.048 15 K CA 1.937 58.216 56.287 -0.013 0.000 0.930 15 K CB -0.916 31.584 32.500 -0.001 0.000 0.716 15 K HN 0.465 nan 8.250 nan 0.000 0.444 16 R N -0.362 120.129 120.500 -0.016 0.000 2.081 16 R HA 0.096 4.436 4.340 0.000 0.000 0.235 16 R C 2.553 178.851 176.300 -0.003 0.000 1.131 16 R CA 1.408 57.505 56.100 -0.004 0.000 0.960 16 R CB -0.528 29.773 30.300 0.002 0.000 0.856 16 R HN 0.374 nan 8.270 nan 0.000 0.436 17 L N 0.562 121.776 121.223 -0.015 0.000 2.046 17 L HA -0.196 4.144 4.340 0.000 0.000 0.208 17 L C 2.238 179.106 176.870 -0.003 0.000 1.077 17 L CA 1.474 56.309 54.840 -0.008 0.000 0.747 17 L CB -0.261 41.782 42.059 -0.027 0.000 0.896 17 L HN 0.236 nan 8.230 nan 0.000 0.432 18 E N -0.375 119.820 120.200 -0.008 0.000 2.072 18 E HA -0.204 4.146 4.350 0.000 0.000 0.191 18 E C 2.272 178.874 176.600 0.002 0.000 0.985 18 E CA 1.106 57.506 56.400 -0.001 0.000 0.801 18 E CB -0.126 29.573 29.700 -0.001 0.000 0.750 18 E HN 0.505 nan 8.360 nan 0.000 0.452 19 A N 1.055 123.876 122.820 0.001 0.000 1.897 19 A HA -0.166 4.154 4.320 0.000 0.000 0.215 19 A C 2.300 179.886 177.584 0.003 0.000 1.181 19 A CA 1.731 53.770 52.037 0.002 0.000 0.620 19 A CB -0.518 18.483 19.000 0.003 0.000 0.821 19 A HN 0.328 nan 8.150 nan 0.000 0.443 20 S N -0.235 115.468 115.700 0.004 0.000 2.383 20 S HA -0.172 4.298 4.470 0.000 0.000 0.227 20 S C 2.004 176.609 174.600 0.007 0.000 1.026 20 S CA 1.310 59.513 58.200 0.005 0.000 0.981 20 S CB -0.370 62.834 63.200 0.008 0.000 0.818 20 S HN 0.443 nan 8.310 nan 0.000 0.472 21 R N 2.241 122.746 120.500 0.009 0.000 2.073 21 R HA 0.049 4.389 4.340 0.000 0.000 0.234 21 R C 2.256 178.560 176.300 0.007 0.000 1.134 21 R CA 2.090 58.197 56.100 0.010 0.000 0.952 21 R CB -0.958 29.350 30.300 0.012 0.000 0.850 21 R HN 0.585 nan 8.270 nan 0.000 0.433 22 K N -0.543 119.860 120.400 0.006 0.000 2.020 22 K HA -0.159 4.161 4.320 0.000 0.000 0.212 22 K C 1.848 178.449 176.600 0.002 0.000 1.050 22 K CA 1.969 58.258 56.287 0.004 0.000 0.929 22 K CB -0.405 32.097 32.500 0.003 0.000 0.714 22 K HN 0.252 nan 8.250 nan 0.000 0.443 23 A N 0.744 123.564 122.820 0.000 0.000 1.930 23 A HA -0.121 4.199 4.320 0.000 0.000 0.217 23 A C 2.034 179.618 177.584 0.000 0.000 1.175 23 A CA 1.355 53.390 52.037 -0.003 0.000 0.627 23 A CB -0.564 18.433 19.000 -0.005 0.000 0.815 23 A HN 0.409 nan 8.150 nan 0.000 0.443 24 L N -0.183 121.043 121.223 0.005 0.000 2.027 24 L HA -0.062 4.278 4.340 0.000 0.000 0.206 24 L C 2.248 179.126 176.870 0.013 0.000 1.074 24 L CA 1.651 56.498 54.840 0.011 0.000 0.745 24 L CB -0.487 41.578 42.059 0.009 0.000 0.898 24 L HN 0.392 nan 8.230 nan 0.000 0.433 25 L N -0.616 120.612 121.223 0.009 0.000 2.046 25 L HA -0.159 4.181 4.340 0.000 0.000 0.208 25 L C 2.709 179.583 176.870 0.008 0.000 1.077 25 L CA 1.084 55.930 54.840 0.009 0.000 0.747 25 L CB -1.083 40.981 42.059 0.007 0.000 0.896 25 L HN 0.386 nan 8.230 nan 0.000 0.432 26 A N 0.409 123.230 122.820 0.002 0.000 1.883 26 A HA -0.258 4.062 4.320 0.000 0.000 0.217 26 A C 2.327 179.907 177.584 -0.007 0.000 1.186 26 A CA 1.946 53.980 52.037 -0.004 0.000 0.624 26 A CB -0.805 18.189 19.000 -0.010 0.000 0.822 26 A HN 0.423 nan 8.150 nan 0.000 0.444 27 L N -0.559 120.663 121.223 -0.001 0.000 2.017 27 L HA -0.128 4.212 4.340 0.000 0.000 0.208 27 L C 2.368 179.258 176.870 0.034 0.000 1.073 27 L CA 1.450 56.291 54.840 0.000 0.000 0.745 27 L CB -0.226 41.843 42.059 0.017 0.000 0.894 27 L HN 0.428 nan 8.230 nan 0.000 0.432 28 L N -0.585 120.669 121.223 0.053 0.000 2.131 28 L HA -0.172 4.168 4.340 0.000 0.000 0.210 28 L C 2.727 179.628 176.870 0.051 0.000 1.092 28 L CA 1.152 56.035 54.840 0.073 0.000 0.759 28 L CB -0.456 41.630 42.059 0.045 0.000 0.903 28 L HN 0.273 nan 8.230 nan 0.000 0.435 29 R N -0.086 120.429 120.500 0.024 0.000 2.140 29 R HA 0.159 4.499 4.340 0.000 0.000 0.213 29 R C 0.713 177.015 176.300 0.003 0.000 1.059 29 R CA 0.946 57.054 56.100 0.014 0.000 1.000 29 R CB 0.183 30.487 30.300 0.006 0.000 0.910 29 R HN 0.404 nan 8.270 nan 0.000 0.455 30 E N -0.268 119.925 120.200 -0.011 0.000 0.000 30 E HA 0.655 5.005 4.350 0.000 0.000 0.000 30 E C -1.882 nan 176.600 nan 0.000 0.000 30 E CA -0.426 55.953 56.400 -0.035 0.000 0.000 30 E CB 0.541 nan 29.700 nan 0.000 0.000 30 E HN 0.217 nan 8.360 nan 0.000 0.000 31 A N -1.115 121.686 122.820 -0.031 0.000 0.000 31 A HA 0.708 5.028 4.320 0.000 0.000 0.000 31 A C -0.529 177.081 177.584 0.043 0.000 0.000 31 A CA 0.419 52.441 52.037 -0.025 0.000 0.000 31 A CB 0.097 19.208 19.000 0.185 0.000 0.000 31 A HN 1.993 nan 8.150 nan 0.000 0.000 32 D N 1.413 121.845 120.400 0.054 0.000 2.389 32 D HA 0.533 5.173 4.640 0.000 0.000 0.247 32 D C -1.854 174.530 176.300 0.141 0.000 1.128 32 D CA -0.952 53.101 54.000 0.088 0.000 0.884 32 D CB 0.229 nan 40.800 nan 0.000 1.194 32 D HN 0.303 nan 8.370 nan 0.000 0.441 33 P HA 0.157 nan 4.420 nan 0.000 0.231 33 P C 0.099 177.441 177.300 0.070 0.000 1.158 33 P CA 1.454 64.596 63.100 0.071 0.000 0.763 33 P CB 0.560 32.285 31.700 0.043 0.000 0.805 34 A N -2.218 120.660 122.820 0.096 0.000 3.292 34 A HA 0.262 4.582 4.320 0.000 0.000 0.231 34 A C 0.292 177.977 177.584 0.167 0.000 0.952 34 A CA -0.571 51.519 52.037 0.089 0.000 1.044 34 A CB -1.054 nan 19.000 nan 0.000 1.236 34 A HN 0.226 nan 8.150 nan 0.000 0.525 35 W N 0.619 121.911 121.300 -0.014 0.000 2.996 35 W HA 0.214 4.874 4.660 0.000 0.000 0.270 35 W C 0.630 177.135 176.519 -0.024 0.000 1.280 35 W CA 0.673 58.008 57.345 -0.016 0.000 1.549 35 W CB 0.163 29.613 29.460 -0.017 0.000 1.079 35 W HN 0.328 nan 8.180 nan 0.000 0.629 36 L N 0.359 121.633 121.223 0.085 0.000 2.109 36 L HA -0.104 4.236 4.340 0.000 0.000 0.207 36 L C 1.962 178.708 176.870 -0.208 0.000 1.086 36 L CA 1.302 56.068 54.840 -0.123 0.000 0.760 36 L CB -0.625 41.454 42.059 0.033 0.000 0.910 36 L HN -0.158 nan 8.230 nan 0.000 0.437 37 S N -0.523 115.111 115.700 -0.111 0.000 2.597 37 S HA 0.371 4.841 4.470 0.000 0.000 0.224 37 S C 0.410 174.949 174.600 -0.102 0.000 0.955 37 S CA -0.151 57.990 58.200 -0.097 0.000 0.933 37 S CB 0.238 63.413 63.200 -0.043 0.000 0.788 37 S HN 0.292 nan 8.310 nan 0.000 0.488 38 A N 2.431 125.157 122.820 -0.156 0.000 2.331 38 A HA 0.760 5.080 4.320 0.000 0.000 0.320 38 A C -2.596 174.879 177.584 -0.182 0.000 1.138 38 A CA -1.964 50.001 52.037 -0.121 0.000 0.790 38 A CB 0.511 nan 19.000 nan 0.000 1.206 38 A HN 0.066 nan 8.150 nan 0.000 0.470 45 W N 1.287 122.547 121.300 -0.067 0.000 2.030 45 W HA 0.647 5.307 4.660 -0.000 0.000 0.360 45 W C 0.511 176.958 176.519 -0.119 0.000 1.370 45 W CA 0.019 57.314 57.345 -0.083 0.000 1.433 45 W CB -1.208 28.203 29.460 -0.081 0.000 1.204 45 W HN 1.241 nan 8.180 nan 0.000 0.649 46 T N -2.187 112.356 114.554 -0.017 0.000 2.899 46 T HA 0.291 4.641 4.350 0.000 0.000 0.284 46 T C -1.748 172.668 174.700 -0.474 0.000 1.004 46 T CA -1.507 60.443 62.100 -0.250 0.000 1.043 46 T CB 1.551 70.299 68.868 -0.200 0.000 1.013 46 T HN 0.172 nan 8.240 nan 0.000 0.518 47 P HA -0.085 nan 4.420 nan 0.000 0.216 47 P C 1.659 178.708 177.300 -0.419 0.000 1.154 47 P CA 1.050 63.794 63.100 -0.594 0.000 0.865 47 P CB -0.085 31.075 31.700 -0.901 0.000 0.789 48 L N -2.333 118.696 121.223 -0.324 0.000 2.093 48 L HA -0.137 4.203 4.340 0.000 0.000 0.208 48 L C 2.545 179.273 176.870 -0.237 0.000 1.085 48 L CA 1.440 56.152 54.840 -0.214 0.000 0.755 48 L CB -0.697 41.279 42.059 -0.139 0.000 0.904 48 L HN -0.012 nan 8.230 nan 0.000 0.435 49 M N -1.221 118.203 119.600 -0.295 0.000 2.175 49 M HA -0.175 4.305 4.480 0.000 0.000 0.264 49 M C 2.278 178.177 176.300 -0.670 0.000 1.063 49 M CA 1.242 56.355 55.300 -0.311 0.000 1.119 49 M CB -0.304 32.223 32.600 -0.122 0.000 1.377 49 M HN 0.065 nan 8.290 nan 0.000 0.415 50 V N 0.469 119.773 119.914 -1.016 0.000 2.261 50 V HA -0.271 3.849 4.120 0.000 0.000 0.246 50 V C 2.629 178.406 176.094 -0.528 0.000 1.047 50 V CA 2.147 63.772 62.300 -1.126 0.000 1.015 50 V CB -1.170 30.140 31.823 -0.855 0.000 0.642 50 V HN 0.528 nan 8.190 nan 0.000 0.446 51 A N -0.681 121.936 122.820 -0.338 0.000 1.933 51 A HA -0.262 4.058 4.320 0.000 0.000 0.218 51 A C 2.299 179.809 177.584 -0.122 0.000 1.175 51 A CA 1.892 53.823 52.037 -0.176 0.000 0.628 51 A CB -0.512 18.417 19.000 -0.118 0.000 0.814 51 A HN 0.640 nan 8.150 nan 0.000 0.444 52 E N -0.920 119.205 120.200 -0.125 0.000 2.077 52 E HA -0.305 4.045 4.350 0.000 0.000 0.193 52 E C 1.858 178.463 176.600 0.008 0.000 0.989 52 E CA 1.515 57.887 56.400 -0.045 0.000 0.800 52 E CB -0.281 29.402 29.700 -0.028 0.000 0.746 52 E HN 0.807 nan 8.360 nan 0.000 0.452 53 H N 0.048 119.054 119.070 -0.105 0.000 2.352 53 H HA -0.098 4.458 4.556 0.000 0.000 0.299 53 H C 1.943 177.311 175.328 0.065 0.000 1.097 53 H CA 1.896 57.949 56.048 0.008 0.000 1.311 53 H CB -0.218 29.559 29.762 0.025 0.000 1.377 53 H HN 0.022 nan 8.280 nan 0.000 0.504 54 V N 0.686 120.559 119.914 -0.069 0.000 2.287 54 V HA -0.296 3.824 4.120 0.000 0.000 0.248 54 V C 2.755 178.851 176.094 0.004 0.000 1.053 54 V CA 1.834 64.137 62.300 0.004 0.000 1.027 54 V CB -1.347 30.467 31.823 -0.016 0.000 0.646 54 V HN 0.708 nan 8.190 nan 0.000 0.447 55 A N -0.441 122.373 122.820 -0.010 0.000 1.902 55 A HA -0.170 4.150 4.320 0.000 0.000 0.217 55 A C 2.230 179.818 177.584 0.006 0.000 1.181 55 A CA 1.858 53.901 52.037 0.009 0.000 0.623 55 A CB -0.573 18.433 19.000 0.011 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 L N -0.606 120.608 121.223 -0.016 0.000 2.042 56 L HA -0.178 4.162 4.340 0.000 0.000 0.210 56 L C 2.525 179.363 176.870 -0.053 0.000 1.076 56 L CA 1.189 56.021 54.840 -0.013 0.000 0.749 56 L CB -0.459 41.608 42.059 0.013 0.000 0.893 56 L HN 0.261 nan 8.230 nan 0.000 0.432 57 V N -0.486 119.337 119.914 -0.152 0.000 2.427 57 V HA -0.229 3.891 4.120 0.000 0.000 0.248 57 V C 2.357 178.426 176.094 -0.043 0.000 1.051 57 V CA 1.561 63.758 62.300 -0.173 0.000 1.048 57 V CB -0.414 31.109 31.823 -0.500 0.000 0.666 57 V HN 0.451 nan 8.190 nan 0.000 0.456 58 E N -0.032 120.164 120.200 -0.008 0.000 2.077 58 E HA -0.281 4.069 4.350 0.000 0.000 0.193 58 E C 1.949 178.535 176.600 -0.023 0.000 0.989 58 E CA 1.639 58.045 56.400 0.010 0.000 0.800 58 E CB -0.164 29.554 29.700 0.029 0.000 0.746 58 E HN 0.714 nan 8.360 nan 0.000 0.452 59 D N 0.342 120.756 120.400 0.023 0.000 2.117 59 D HA -0.155 4.485 4.640 0.000 0.000 0.197 59 D C 2.252 178.542 176.300 -0.017 0.000 0.987 59 D CA 1.887 55.935 54.000 0.081 0.000 0.829 59 D CB -0.053 40.840 40.800 0.155 0.000 0.961 59 D HN 0.161 nan 8.370 nan 0.000 0.460 60 S N -0.995 114.694 115.700 -0.019 0.000 2.383 60 S HA -0.138 4.332 4.470 0.000 0.000 0.227 60 S C 2.119 176.635 174.600 -0.141 0.000 1.026 60 S CA 1.788 59.958 58.200 -0.050 0.000 0.981 60 S CB -0.837 62.363 63.200 0.000 0.000 0.818 60 S HN 0.221 nan 8.310 nan 0.000 0.472 61 T N 1.905 116.416 114.554 -0.071 0.000 2.708 61 T HA 0.087 4.437 4.350 0.000 0.000 0.266 61 T C 2.375 176.914 174.700 -0.269 0.000 1.037 61 T CA 1.440 63.506 62.100 -0.057 0.000 1.146 61 T CB -0.592 68.353 68.868 0.128 0.000 0.865 61 T HN 0.597 nan 8.240 nan 0.000 0.435 62 A N 1.866 124.452 122.820 -0.390 0.000 1.940 62 A HA -0.162 4.158 4.320 0.000 0.000 0.219 62 A C 2.370 179.544 177.584 -0.684 0.000 1.176 62 A CA 1.529 53.130 52.037 -0.727 0.000 0.631 62 A CB -0.507 17.603 19.000 -1.482 0.000 0.814 62 A HN 0.442 nan 8.150 nan 0.000 0.446 63 R N -0.791 119.412 120.500 -0.494 0.000 2.092 63 R HA -0.056 4.284 4.340 0.000 0.000 0.231 63 R C 2.008 178.077 176.300 -0.384 0.000 1.119 63 R CA 1.348 57.287 56.100 -0.270 0.000 0.970 63 R CB -0.531 29.704 30.300 -0.109 0.000 0.864 63 R HN 0.407 nan 8.270 nan 0.000 0.440 64 V N 1.656 121.242 119.914 -0.546 0.000 2.307 64 V HA -0.218 3.902 4.120 0.000 0.000 0.245 64 V C 2.362 178.120 176.094 -0.559 0.000 1.045 64 V CA 1.593 63.420 62.300 -0.789 0.000 1.024 64 V CB -0.457 30.535 31.823 -1.386 0.000 0.651 64 V HN 0.275 nan 8.190 nan 0.000 0.449 65 L N -0.305 120.674 121.223 -0.407 0.000 2.043 65 L HA -0.259 4.081 4.340 0.000 0.000 0.212 65 L C 2.755 179.528 176.870 -0.161 0.000 1.075 65 L CA 2.132 56.852 54.840 -0.200 0.000 0.752 65 L CB -0.646 41.351 42.059 -0.102 0.000 0.891 65 L HN 0.299 nan 8.230 nan 0.000 0.432 66 R N 0.255 120.642 120.500 -0.188 0.000 2.080 66 R HA -0.215 4.125 4.340 0.000 0.000 0.236 66 R C 2.536 178.763 176.300 -0.122 0.000 1.137 66 R CA 1.655 57.689 56.100 -0.110 0.000 0.943 66 R CB -0.242 30.022 30.300 -0.060 0.000 0.846 66 R HN 0.196 nan 8.270 nan 0.000 0.431 67 R N 0.486 120.866 120.500 -0.201 0.000 2.096 67 R HA -0.172 4.168 4.340 0.000 0.000 0.240 67 R C 2.260 178.476 176.300 -0.140 0.000 1.139 67 R CA 1.898 57.872 56.100 -0.211 0.000 0.952 67 R CB -0.342 29.725 30.300 -0.389 0.000 0.854 67 R HN 0.325 nan 8.270 nan 0.000 0.436 68 L N -0.274 120.865 121.223 -0.140 0.000 2.156 68 L HA -0.097 4.243 4.340 0.000 0.000 0.208 68 L C 2.832 179.685 176.870 -0.029 0.000 1.095 68 L CA 1.052 55.859 54.840 -0.055 0.000 0.770 68 L CB -0.390 41.650 42.059 -0.033 0.000 0.914 68 L HN 0.263 nan 8.230 nan 0.000 0.439 69 R N -0.061 120.415 120.500 -0.041 0.000 2.075 69 R HA -0.135 4.205 4.340 0.000 0.000 0.232 69 R C 2.602 178.888 176.300 -0.023 0.000 1.126 69 R CA 1.311 57.395 56.100 -0.026 0.000 0.963 69 R CB 0.012 30.298 30.300 -0.023 0.000 0.858 69 R HN 0.055 nan 8.270 nan 0.000 0.435 70 R N 0.233 120.715 120.500 -0.030 0.000 2.115 70 R HA 0.102 4.442 4.340 0.000 0.000 0.226 70 R C 2.330 178.622 176.300 -0.014 0.000 1.100 70 R CA 1.026 57.113 56.100 -0.021 0.000 0.980 70 R CB -1.027 29.257 30.300 -0.026 0.000 0.875 70 R HN 0.358 nan 8.270 nan 0.000 0.445 71 L N 0.086 121.300 121.223 -0.014 0.000 2.056 71 L HA -0.052 4.288 4.340 0.000 0.000 0.207 71 L C 2.886 179.759 176.870 0.004 0.000 1.078 71 L CA 1.500 56.340 54.840 0.001 0.000 0.749 71 L CB -0.801 41.267 42.059 0.014 0.000 0.901 71 L HN 0.354 nan 8.230 nan 0.000 0.433 72 A N 0.211 123.031 122.820 -0.000 0.000 1.865 72 A HA -0.083 4.237 4.320 0.000 0.000 0.217 72 A C 1.604 179.184 177.584 -0.005 0.000 1.191 72 A CA 1.458 53.493 52.037 -0.002 0.000 0.623 72 A CB -0.734 18.260 19.000 -0.010 0.000 0.826 72 A HN 0.392 nan 8.150 nan 0.000 0.444 105 S N 1.640 117.332 115.700 -0.013 0.000 2.672 105 S HA 0.416 4.886 4.470 0.000 0.000 0.276 105 S C 0.716 175.309 174.600 -0.012 0.000 1.207 105 S CA -0.765 57.429 58.200 -0.010 0.000 1.002 105 S CB 2.297 65.495 63.200 -0.005 0.000 0.998 105 S HN 0.546 nan 8.310 nan 0.000 0.542 106 L N 1.570 122.789 121.223 -0.006 0.000 2.042 106 L HA 0.034 4.374 4.340 0.000 0.000 0.210 106 L C 2.894 179.762 176.870 -0.003 0.000 1.076 106 L CA 2.774 57.612 54.840 -0.003 0.000 0.749 106 L CB -1.675 40.389 42.059 0.008 0.000 0.893 106 L HN 1.023 nan 8.230 nan 0.000 0.432 107 E N -0.331 119.869 120.200 -0.001 0.000 2.110 107 E HA -0.199 4.151 4.350 0.000 0.000 0.193 107 E C 2.091 178.689 176.600 -0.002 0.000 0.988 107 E CA 1.862 58.262 56.400 -0.000 0.000 0.804 107 E CB -1.336 28.364 29.700 0.000 0.000 0.745 107 E HN 0.738 nan 8.360 nan 0.000 0.458 108 E N 0.183 120.380 120.200 -0.004 0.000 2.047 108 E HA 0.002 4.352 4.350 0.000 0.000 0.191 108 E C 2.463 179.059 176.600 -0.006 0.000 0.987 108 E CA 1.271 57.668 56.400 -0.005 0.000 0.799 108 E CB -0.991 28.706 29.700 -0.006 0.000 0.752 108 E HN 0.430 nan 8.360 nan 0.000 0.449 109 V N 1.047 120.954 119.914 -0.012 0.000 2.343 109 V HA -0.226 3.894 4.120 0.000 0.000 0.247 109 V C 2.787 178.876 176.094 -0.010 0.000 1.051 109 V CA 1.775 64.065 62.300 -0.017 0.000 1.036 109 V CB -0.542 31.261 31.823 -0.033 0.000 0.654 109 V HN 0.531 nan 8.190 nan 0.000 0.451 110 L N 0.102 121.322 121.223 -0.005 0.000 2.012 110 L HA -0.209 4.131 4.340 0.000 0.000 0.210 110 L C 2.768 179.640 176.870 0.003 0.000 1.073 110 L CA 1.746 56.586 54.840 0.000 0.000 0.748 110 L CB -0.871 41.189 42.059 0.002 0.000 0.891 110 L HN 0.383 nan 8.230 nan 0.000 0.431 111 A N 0.126 122.947 122.820 0.002 0.000 1.877 111 A HA -0.174 4.146 4.320 0.000 0.000 0.216 111 A C 2.262 179.850 177.584 0.007 0.000 1.186 111 A CA 1.371 53.410 52.037 0.003 0.000 0.620 111 A CB -0.713 18.287 19.000 0.000 0.000 0.822 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 L N -0.785 120.442 121.223 0.006 0.000 2.013 112 L HA -0.246 4.094 4.340 0.000 0.000 0.212 112 L C 2.684 179.565 176.870 0.019 0.000 1.073 112 L CA 1.538 56.384 54.840 0.011 0.000 0.753 112 L CB -0.711 41.352 42.059 0.007 0.000 0.890 112 L HN 0.406 nan 8.230 nan 0.000 0.432 113 L N -0.585 120.645 121.223 0.013 0.000 2.012 113 L HA -0.283 4.057 4.340 0.000 0.000 0.210 113 L C 2.500 179.386 176.870 0.026 0.000 1.073 113 L CA 1.562 56.412 54.840 0.017 0.000 0.748 113 L CB -0.656 41.407 42.059 0.008 0.000 0.891 113 L HN 0.396 nan 8.230 nan 0.000 0.431 114 D N -0.499 119.914 120.400 0.022 0.000 2.104 114 D HA -0.223 4.417 4.640 0.000 0.000 0.194 114 D C 2.389 178.711 176.300 0.037 0.000 0.994 114 D CA 1.434 55.450 54.000 0.026 0.000 0.830 114 D CB 0.303 41.114 40.800 0.018 0.000 0.959 114 D HN 0.026 nan 8.370 nan 0.000 0.452 115 R N 0.256 120.777 120.500 0.035 0.000 2.066 115 R HA 0.001 4.341 4.340 0.000 0.000 0.232 115 R C 2.452 178.807 176.300 0.092 0.000 1.131 115 R CA 1.593 57.718 56.100 0.042 0.000 0.955 115 R CB -1.193 29.117 30.300 0.018 0.000 0.851 115 R HN 0.363 nan 8.270 nan 0.000 0.432 116 A N 0.796 123.673 122.820 0.096 0.000 1.933 116 A HA -0.119 4.201 4.320 0.000 0.000 0.218 116 A C 2.258 179.917 177.584 0.125 0.000 1.175 116 A CA 1.932 54.054 52.037 0.142 0.000 0.628 116 A CB -0.692 18.364 19.000 0.093 0.000 0.814 116 A HN 0.479 nan 8.150 nan 0.000 0.444 117 R N 0.267 120.816 120.500 0.080 0.000 2.075 117 R HA 0.020 4.360 4.340 0.000 0.000 0.232 117 R C 2.141 178.488 176.300 0.077 0.000 1.126 117 R CA 1.914 58.050 56.100 0.060 0.000 0.963 117 R CB -0.996 29.328 30.300 0.040 0.000 0.858 117 R HN 0.365 nan 8.270 nan 0.000 0.435 118 A N 0.196 123.071 122.820 0.092 0.000 1.883 118 A HA -0.180 4.140 4.320 0.000 0.000 0.217 118 A C 2.147 179.837 177.584 0.176 0.000 1.186 118 A CA 1.586 53.685 52.037 0.102 0.000 0.624 118 A CB -0.955 18.091 19.000 0.076 0.000 0.822 118 A HN 0.469 nan 8.150 nan 0.000 0.444 119 F N 0.274 120.227 119.950 0.004 0.000 2.102 119 F HA -0.122 4.405 4.527 0.000 0.000 0.298 119 F C 1.899 177.704 175.800 0.007 0.000 1.105 119 F CA 1.465 59.466 58.000 0.002 0.000 1.239 119 F CB -0.854 38.142 39.000 -0.006 0.000 0.991 119 F HN 0.210 nan 8.300 nan 0.000 0.474 120 L N 0.359 121.585 121.223 0.004 0.000 2.017 120 L HA -0.181 4.159 4.340 0.000 0.000 0.208 120 L C 2.255 179.104 176.870 -0.035 0.000 1.073 120 L CA 1.768 56.536 54.840 -0.120 0.000 0.745 120 L CB -1.042 40.974 42.059 -0.073 0.000 0.894 120 L HN 0.198 nan 8.230 nan 0.000 0.432 121 L N -0.600 120.638 121.223 0.025 0.000 2.046 121 L HA -0.219 4.121 4.340 0.000 0.000 0.208 121 L C 2.587 179.501 176.870 0.074 0.000 1.077 121 L CA 1.737 56.603 54.840 0.044 0.000 0.747 121 L CB -0.662 41.426 42.059 0.049 0.000 0.896 121 L HN 0.487 nan 8.230 nan 0.000 0.432 122 E N 0.237 120.496 120.200 0.099 0.000 2.058 122 E HA -0.250 4.100 4.350 0.000 0.000 0.194 122 E C 2.005 178.666 176.600 0.101 0.000 0.997 122 E CA 1.279 57.749 56.400 0.117 0.000 0.801 122 E CB 0.146 29.953 29.700 0.178 0.000 0.746 122 E HN 0.368 nan 8.360 nan 0.000 0.450 123 E N 0.287 120.523 120.200 0.060 0.000 2.072 123 E HA -0.128 4.222 4.350 0.000 0.000 0.191 123 E C 2.330 178.993 176.600 0.105 0.000 0.985 123 E CA 0.820 57.236 56.400 0.026 0.000 0.801 123 E CB -0.217 29.408 29.700 -0.125 0.000 0.750 123 E HN 0.206 nan 8.360 nan 0.000 0.452 124 V N 1.812 121.806 119.914 0.134 0.000 2.282 124 V HA -0.317 3.803 4.120 0.000 0.000 0.249 124 V C 2.473 178.754 176.094 0.310 0.000 1.057 124 V CA 2.106 64.594 62.300 0.313 0.000 1.032 124 V CB -0.911 31.009 31.823 0.162 0.000 0.645 124 V HN 0.274 nan 8.190 nan 0.000 0.447 125 A N -0.661 122.267 122.820 0.180 0.000 1.972 125 A HA -0.206 4.114 4.320 0.000 0.000 0.219 125 A C 2.229 179.867 177.584 0.090 0.000 1.169 125 A CA 1.721 53.837 52.037 0.133 0.000 0.635 125 A CB -0.393 18.665 19.000 0.095 0.000 0.810 125 A HN 0.580 nan 8.150 nan 0.000 0.446 126 K N -0.214 120.236 120.400 0.083 0.000 2.366 126 K HA 0.209 4.529 4.320 0.000 0.000 0.198 126 K C 0.857 177.470 176.600 0.021 0.000 1.044 126 K CA 0.346 56.661 56.287 0.047 0.000 0.973 126 K CB -0.190 32.338 32.500 0.047 0.000 0.767 126 K HN 0.474 nan 8.250 nan 0.000 0.475 127 A N 1.809 124.655 122.820 0.043 0.000 2.332 127 A HA 0.069 4.389 4.320 0.000 0.000 0.258 127 A C -0.496 176.971 177.584 -0.195 0.000 1.087 127 A CA -0.427 51.592 52.037 -0.031 0.000 0.802 127 A CB 0.440 19.498 19.000 0.098 0.000 1.042 127 A HN 0.074 nan 8.150 nan 0.000 0.489 128 D N 1.103 121.370 120.400 -0.222 0.000 2.359 128 D HA 0.402 5.042 4.640 0.000 0.000 0.230 128 D C -1.848 174.157 176.300 -0.492 0.000 1.118 128 D CA -1.977 51.842 54.000 -0.301 0.000 0.844 128 D CB 1.257 41.957 40.800 -0.166 0.000 1.059 128 D HN 0.071 nan 8.370 nan 0.000 0.493 129 P HA -0.126 nan 4.420 nan 0.000 0.218 129 P C 1.029 178.134 177.300 -0.325 0.000 1.146 129 P CA 1.499 64.017 63.100 -0.971 0.000 0.813 129 P CB 0.234 31.347 31.700 -0.977 0.000 0.778 130 Q N -0.790 118.872 119.800 -0.229 0.000 2.392 130 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 130 Q C 1.006 176.972 176.000 -0.057 0.000 0.917 130 Q CA 0.058 55.801 55.803 -0.100 0.000 0.939 130 Q CB -1.244 nan 28.738 nan 0.000 1.063 130 Q HN 0.176 nan 8.270 nan 0.000 0.516 131 N N 2.252 120.908 118.700 -0.073 0.000 2.236 131 N HA -0.054 4.686 4.740 0.000 0.000 0.274 131 N C -1.679 173.844 175.510 0.023 0.000 1.339 131 N CA -0.634 52.401 53.050 -0.024 0.000 0.845 131 N CB 1.331 39.804 38.487 -0.023 0.000 1.091 131 N HN 0.236 nan 8.380 nan 0.000 0.489 132 P HA 0.085 nan 4.420 nan 0.000 0.245 132 P C -0.206 177.135 177.300 0.068 0.000 1.203 132 P CA 0.087 63.214 63.100 0.045 0.000 0.792 132 P CB 0.112 31.828 31.700 0.028 0.000 0.997 133 A N 0.947 123.809 122.820 0.070 0.000 2.498 133 A HA 0.397 4.717 4.320 0.000 0.000 0.239 133 A C 0.685 178.357 177.584 0.147 0.000 1.068 133 A CA 0.563 52.656 52.037 0.092 0.000 0.766 133 A CB -0.459 18.587 19.000 0.077 0.000 1.003 133 A HN 0.318 nan 8.150 nan 0.000 0.497 134 T N -0.868 113.790 114.554 0.173 0.000 2.908 134 T HA 0.710 5.060 4.350 0.000 0.000 0.290 134 T C -0.833 174.076 174.700 0.348 0.000 1.034 134 T CA -0.523 61.730 62.100 0.254 0.000 1.010 134 T CB 1.265 70.243 68.868 0.184 0.000 1.068 134 T HN 0.757 nan 8.240 nan 0.000 0.481 135 F N 2.293 122.438 119.950 0.325 0.000 2.569 135 F HA 0.616 5.143 4.527 -0.000 0.000 0.312 135 F C -2.732 173.378 175.800 0.517 0.000 1.109 135 F CA -2.595 55.592 58.000 0.312 0.000 0.919 135 F CB 2.339 41.415 39.000 0.125 0.000 1.211 135 F HN 0.383 nan 8.300 nan 0.000 0.446 136 P HA 0.081 nan 4.420 nan 0.000 0.271 136 P C -1.337 176.126 177.300 0.272 0.000 1.233 136 P CA 0.403 63.473 63.100 -0.050 0.000 0.764 136 P CB 0.157 31.712 31.700 -0.243 0.000 0.825 137 H N 5.910 125.048 119.070 0.114 0.000 2.610 137 H HA 0.208 4.764 4.556 0.000 0.000 0.336 137 H C -1.200 174.143 175.328 0.025 0.000 1.087 137 H CA -1.958 54.067 56.048 -0.039 0.000 1.405 137 H CB 0.840 30.284 29.762 -0.530 0.000 1.460 137 H HN 0.291 nan 8.280 nan 0.000 0.538 138 P HA -0.034 nan 4.420 nan 0.000 0.288 138 P C -0.417 177.022 177.300 0.233 0.000 1.448 138 P CA 0.946 64.088 63.100 0.070 0.000 0.764 138 P CB -0.313 31.391 31.700 0.006 0.000 1.472 139 F N -2.296 117.727 119.950 0.121 0.000 2.201 139 F HA 0.163 4.690 4.527 -0.000 0.000 0.383 139 F C 0.447 176.031 175.800 -0.359 0.000 0.855 139 F CA -0.106 57.805 58.000 -0.149 0.000 0.989 139 F CB -0.023 38.789 39.000 -0.313 0.000 1.171 139 F HN -0.365 nan 8.300 nan 0.000 0.591 140 F N 2.225 122.071 119.950 -0.173 0.000 2.645 140 F HA 0.531 5.058 4.527 0.000 0.000 0.300 140 F C 1.309 176.959 175.800 -0.250 0.000 1.115 140 F CA 0.403 58.172 58.000 -0.384 0.000 1.355 140 F CB -0.152 38.538 39.000 -0.517 0.000 1.026 140 F HN 0.228 nan 8.300 nan 0.000 0.536 141 G N 0.382 109.163 108.800 -0.032 0.000 2.575 141 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 141 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 141 G C -0.107 174.803 174.900 0.017 0.000 1.264 141 G CA -0.692 44.397 45.100 -0.019 0.000 0.935 141 G HN 0.158 nan 8.290 nan 0.000 0.568 142 E N 0.389 120.597 120.200 0.014 0.000 2.417 142 E HA 0.375 4.725 4.350 0.000 0.000 0.261 142 E C 0.258 176.900 176.600 0.070 0.000 1.000 142 E CA 0.483 56.918 56.400 0.058 0.000 0.919 142 E CB 0.631 30.357 29.700 0.044 0.000 0.955 142 E HN 0.441 nan 8.360 nan 0.000 0.455 143 L N 3.105 124.428 121.223 0.168 0.000 2.408 143 L HA 0.252 4.592 4.340 0.000 0.000 0.268 143 L C 0.200 177.300 176.870 0.383 0.000 0.986 143 L CA -1.267 53.654 54.840 0.135 0.000 0.820 143 L CB 1.730 43.657 42.059 -0.220 0.000 1.303 143 L HN 0.458 nan 8.230 nan 0.000 0.411 144 N N 2.140 121.010 118.700 0.283 0.000 2.379 144 N HA 0.337 5.077 4.740 0.000 0.000 0.260 144 N C -2.307 173.461 175.510 0.431 0.000 1.254 144 N CA -1.744 51.493 53.050 0.311 0.000 0.958 144 N CB 0.040 38.637 38.487 0.184 0.000 1.208 144 N HN 0.148 nan 8.380 nan 0.000 0.532 145 P HA -0.176 nan 4.420 nan 0.000 0.216 145 P C 1.531 179.164 177.300 0.555 0.000 1.154 145 P CA 0.892 64.254 63.100 0.437 0.000 0.865 145 P CB 0.068 31.972 31.700 0.340 0.000 0.789 146 L N -0.245 121.291 121.223 0.521 0.000 2.012 146 L HA -0.070 4.270 4.340 0.000 0.000 0.210 146 L C 2.287 179.278 176.870 0.202 0.000 1.073 146 L CA 2.532 57.644 54.840 0.453 0.000 0.748 146 L CB -1.740 40.535 42.059 0.361 0.000 0.891 146 L HN -0.030 nan 8.230 nan 0.000 0.431 147 G N -1.314 107.580 108.800 0.156 0.000 2.440 147 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 147 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 147 G C 1.321 176.196 174.900 -0.041 0.000 1.154 147 G CA 0.953 46.046 45.100 -0.011 0.000 0.767 147 G HN 0.567 nan 8.290 nan 0.000 0.552 148 W N -0.101 121.250 121.300 0.084 0.000 2.363 148 W HA 0.106 4.766 4.660 0.000 0.000 0.296 148 W C 2.423 178.962 176.519 0.033 0.000 1.212 148 W CA 0.518 57.931 57.345 0.115 0.000 1.260 148 W CB -0.393 29.153 29.460 0.143 0.000 1.131 148 W HN 0.194 nan 8.180 nan 0.000 0.530 149 L N 0.765 122.082 121.223 0.157 0.000 2.056 149 L HA -0.096 4.244 4.340 0.000 0.000 0.207 149 L C 2.349 179.178 176.870 -0.069 0.000 1.078 149 L CA 1.839 56.638 54.840 -0.068 0.000 0.749 149 L CB -0.709 41.085 42.059 -0.441 0.000 0.901 149 L HN -0.100 nan 8.230 nan 0.000 0.433 150 R N -0.666 119.789 120.500 -0.074 0.000 2.081 150 R HA -0.092 4.248 4.340 0.000 0.000 0.235 150 R C 2.232 178.490 176.300 -0.070 0.000 1.131 150 R CA 1.202 57.246 56.100 -0.093 0.000 0.960 150 R CB -0.681 29.535 30.300 -0.139 0.000 0.856 150 R HN 0.491 nan 8.270 nan 0.000 0.436 151 A N 1.496 124.250 122.820 -0.111 0.000 1.908 151 A HA -0.139 4.181 4.320 0.000 0.000 0.218 151 A C 2.406 180.131 177.584 0.235 0.000 1.181 151 A CA 1.735 53.766 52.037 -0.011 0.000 0.627 151 A CB -0.605 18.338 19.000 -0.096 0.000 0.818 151 A HN 0.398 nan 8.150 nan 0.000 0.445 152 A N -0.117 122.817 122.820 0.190 0.000 1.902 152 A HA 0.129 4.449 4.320 0.000 0.000 0.217 152 A C 2.526 180.224 177.584 0.190 0.000 1.181 152 A CA 2.226 54.385 52.037 0.203 0.000 0.623 152 A CB -1.068 18.009 19.000 0.128 0.000 0.818 152 A HN 1.081 nan 8.150 nan 0.000 0.443 153 A N -1.482 121.408 122.820 0.117 0.000 1.877 153 A HA -0.134 4.186 4.320 0.000 0.000 0.216 153 A C 2.173 179.848 177.584 0.151 0.000 1.186 153 A CA 1.753 53.844 52.037 0.091 0.000 0.620 153 A CB -0.897 18.124 19.000 0.035 0.000 0.822 153 A HN 0.737 nan 8.150 nan 0.000 0.443 154 Y N -0.185 120.161 120.300 0.078 0.000 2.181 154 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 154 Y C 2.449 178.472 175.900 0.205 0.000 1.146 154 Y CA 2.260 60.430 58.100 0.117 0.000 1.164 154 Y CB -0.626 37.893 38.460 0.098 0.000 0.982 154 Y HN 0.593 nan 8.280 nan 0.000 0.515 155 H N -0.037 119.122 119.070 0.150 0.000 2.293 155 H HA -0.199 4.357 4.556 0.000 0.000 0.300 155 H C 2.204 177.635 175.328 0.172 0.000 1.082 155 H CA 2.001 58.140 56.048 0.151 0.000 1.308 155 H CB -0.157 29.755 29.762 0.250 0.000 1.375 155 H HN 0.567 nan 8.280 nan 0.000 0.495 156 E N 0.168 120.448 120.200 0.133 0.000 2.085 156 E HA -0.155 4.195 4.350 0.000 0.000 0.194 156 E C 2.349 178.943 176.600 -0.010 0.000 0.994 156 E CA 1.099 57.533 56.400 0.056 0.000 0.801 156 E CB -0.126 29.619 29.700 0.075 0.000 0.743 156 E HN 0.524 nan 8.360 nan 0.000 0.453 157 A N 0.160 122.958 122.820 -0.036 0.000 1.902 157 A HA -0.242 4.078 4.320 0.000 0.000 0.217 157 A C 1.949 179.441 177.584 -0.154 0.000 1.181 157 A CA 1.953 53.946 52.037 -0.072 0.000 0.623 157 A CB -0.959 18.012 19.000 -0.047 0.000 0.818 157 A HN 0.560 nan 8.150 nan 0.000 0.443 158 H N -0.995 117.840 119.070 -0.391 0.000 2.290 158 H HA -0.189 4.367 4.556 0.000 0.000 0.298 158 H C 2.075 177.172 175.328 -0.384 0.000 1.087 158 H CA 2.335 58.091 56.048 -0.487 0.000 1.291 158 H CB -0.245 29.074 29.762 -0.738 0.000 1.369 158 H HN 0.590 nan 8.280 nan 0.000 0.492 159 H N -0.602 118.344 119.070 -0.205 0.000 2.395 159 H HA -0.096 4.460 4.556 0.000 0.000 0.299 159 H C 2.399 177.633 175.328 -0.157 0.000 1.070 159 H CA 1.091 57.028 56.048 -0.186 0.000 1.356 159 H CB -0.283 29.399 29.762 -0.133 0.000 1.401 159 H HN 0.352 nan 8.280 nan 0.000 0.524 160 L N 1.784 122.992 121.223 -0.025 0.000 1.971 160 L HA -0.215 4.125 4.340 0.000 0.000 0.215 160 L C 2.173 179.011 176.870 -0.053 0.000 1.072 160 L CA 1.899 56.722 54.840 -0.027 0.000 0.758 160 L CB -0.457 41.586 42.059 -0.026 0.000 0.889 160 L HN -0.009 nan 8.230 nan 0.000 0.433 161 K N -0.796 119.539 120.400 -0.109 0.000 2.097 161 K HA -0.138 4.182 4.320 0.000 0.000 0.206 161 K C 2.067 178.603 176.600 -0.106 0.000 1.049 161 K CA 1.293 57.516 56.287 -0.107 0.000 0.933 161 K CB -0.407 32.016 32.500 -0.130 0.000 0.717 161 K HN 0.537 nan 8.250 nan 0.000 0.442 162 A N 1.605 124.321 122.820 -0.174 0.000 1.883 162 A HA -0.170 4.150 4.320 0.000 0.000 0.217 162 A C 2.144 179.733 177.584 0.009 0.000 1.186 162 A CA 1.368 53.336 52.037 -0.115 0.000 0.624 162 A CB -0.731 18.168 19.000 -0.168 0.000 0.822 162 A HN 0.160 nan 8.150 nan 0.000 0.444 163 L N -0.983 120.263 121.223 0.038 0.000 2.017 163 L HA -0.278 4.062 4.340 0.000 0.000 0.208 163 L C 2.928 179.899 176.870 0.168 0.000 1.073 163 L CA 1.795 56.734 54.840 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