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 3pjv_1_F DATA FIRST_RESID 25 DATA SEQUENCE VSLESSRTQY VNQLRSHAQD AATALALSLT PNIDDPAXVE LLVSSIFDSG DATA SEQUENCE YYSSIRVVDL KTDQTIVERN GIPAVTNVPD WFVKLIGLEP AGGDALVSRG DATA SEQUENCE WEQAARVEVV SHPXFALAKL WQSALG 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.080 176.094 -0.023 0.000 1.182 25 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 25 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 26 S N 0.889 116.577 115.700 -0.021 0.000 2.442 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.236 26 S C 1.472 176.051 174.600 -0.035 0.000 1.007 26 S CA 1.416 59.602 58.200 -0.023 0.000 0.965 26 S CB -0.225 62.965 63.200 -0.016 0.000 0.773 26 S HN 0.599 nan 8.310 nan 0.000 0.504 27 L N 0.658 121.858 121.223 -0.039 0.000 2.607 27 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 27 L C 2.465 179.281 176.870 -0.089 0.000 1.123 27 L CA 0.023 54.826 54.840 -0.062 0.000 0.890 27 L CB -0.188 41.846 42.059 -0.042 0.000 1.103 27 L HN 0.179 nan 8.230 nan 0.000 0.468 28 E N 0.942 121.102 120.200 -0.067 0.000 2.070 28 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 28 E C 2.278 178.819 176.600 -0.098 0.000 1.004 28 E CA 1.999 58.358 56.400 -0.069 0.000 0.805 28 E CB 0.107 29.780 29.700 -0.045 0.000 0.744 28 E HN 0.545 nan 8.360 nan 0.000 0.451 29 S N -0.249 115.391 115.700 -0.100 0.000 2.387 29 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 29 S C 2.310 176.790 174.600 -0.200 0.000 1.026 29 S CA 1.237 59.370 58.200 -0.113 0.000 0.972 29 S CB -0.205 62.947 63.200 -0.080 0.000 0.814 29 S HN 0.009 nan 8.310 nan 0.000 0.477 30 S N 1.787 117.326 115.700 -0.269 0.000 2.370 30 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 30 S C 2.009 176.117 174.600 -0.820 0.000 1.033 30 S CA 1.318 59.176 58.200 -0.570 0.000 1.011 30 S CB -0.462 62.461 63.200 -0.462 0.000 0.852 30 S HN 0.642 nan 8.310 nan 0.000 0.457 31 R N 0.897 121.148 120.500 -0.415 0.000 2.073 31 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 31 R C 2.171 178.371 176.300 -0.166 0.000 1.134 31 R CA 2.025 57.974 56.100 -0.252 0.000 0.952 31 R CB -0.901 29.334 30.300 -0.109 0.000 0.850 31 R HN 0.522 nan 8.270 nan 0.000 0.433 32 T N -0.124 114.348 114.554 -0.136 0.000 2.821 32 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 32 T C 1.920 176.589 174.700 -0.051 0.000 1.046 32 T CA 1.428 63.488 62.100 -0.067 0.000 1.139 32 T CB -0.356 68.483 68.868 -0.050 0.000 0.871 32 T HN 0.459 nan 8.240 nan 0.000 0.454 33 Q N -0.018 119.715 119.800 -0.111 0.000 2.050 33 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 33 Q C 1.955 178.030 176.000 0.125 0.000 0.980 33 Q CA 1.478 57.264 55.803 -0.029 0.000 0.840 33 Q CB -0.346 28.352 28.738 -0.068 0.000 0.898 33 Q HN 0.570 nan 8.270 nan 0.000 0.424 34 Y N -0.012 120.286 120.300 -0.004 0.000 2.242 34 Y HA -0.111 4.438 4.550 -0.000 0.000 0.291 34 Y C 2.453 178.354 175.900 0.001 0.000 1.137 34 Y CA 0.410 58.505 58.100 -0.008 0.000 1.181 34 Y CB -0.876 37.575 38.460 -0.015 0.000 0.989 34 Y HN 0.005 nan 8.280 nan 0.000 0.527 35 V N 0.788 120.792 119.914 0.150 0.000 2.343 35 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 35 V C 2.062 178.205 176.094 0.082 0.000 1.051 35 V CA 1.965 64.321 62.300 0.094 0.000 1.036 35 V CB -0.584 31.272 31.823 0.055 0.000 0.654 35 V HN 0.387 nan 8.190 nan 0.000 0.451 36 N N -0.151 118.592 118.700 0.072 0.000 2.120 36 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 36 N C 1.893 177.449 175.510 0.077 0.000 1.024 36 N CA 1.274 54.362 53.050 0.063 0.000 0.852 36 N CB -0.410 38.106 38.487 0.049 0.000 1.003 36 N HN 0.474 nan 8.380 nan 0.000 0.424 37 Q N 0.880 120.735 119.800 0.092 0.000 2.079 37 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 37 Q C 2.110 178.164 176.000 0.089 0.000 0.974 37 Q CA 0.845 56.696 55.803 0.080 0.000 0.840 37 Q CB -0.217 28.558 28.738 0.063 0.000 0.898 37 Q HN 0.389 nan 8.270 nan 0.000 0.430 38 L N 0.265 121.539 121.223 0.086 0.000 2.046 38 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 38 L C 2.905 179.861 176.870 0.143 0.000 1.077 38 L CA 1.458 56.361 54.840 0.104 0.000 0.747 38 L CB -0.484 41.627 42.059 0.087 0.000 0.896 38 L HN 0.204 nan 8.230 nan 0.000 0.432 39 R N 0.276 120.841 120.500 0.108 0.000 2.073 39 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 39 R C 2.637 178.993 176.300 0.095 0.000 1.134 39 R CA 1.872 58.028 56.100 0.093 0.000 0.952 39 R CB -0.165 30.176 30.300 0.068 0.000 0.850 39 R HN 0.447 nan 8.270 nan 0.000 0.433 40 S N -0.262 115.496 115.700 0.096 0.000 2.383 40 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 40 S C 2.084 176.748 174.600 0.106 0.000 1.026 40 S CA 1.160 59.410 58.200 0.083 0.000 0.981 40 S CB -0.704 62.538 63.200 0.071 0.000 0.818 40 S HN 0.528 nan 8.310 nan 0.000 0.472 41 H N 1.889 120.986 119.070 0.044 0.000 2.321 41 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 41 H C 2.283 177.679 175.328 0.113 0.000 1.087 41 H CA 1.711 57.792 56.048 0.054 0.000 1.319 41 H CB -0.532 29.243 29.762 0.023 0.000 1.379 41 H HN 0.550 nan 8.280 nan 0.000 0.501 42 A N 0.566 123.462 122.820 0.127 0.000 1.898 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 42 A C 2.400 179.992 177.584 0.014 0.000 1.181 42 A CA 1.610 53.703 52.037 0.093 0.000 0.620 42 A CB -0.534 18.553 19.000 0.146 0.000 0.819 42 A HN 0.457 nan 8.150 nan 0.000 0.442 43 Q N 0.390 120.205 119.800 0.025 0.000 2.084 43 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 43 Q C 1.371 177.361 176.000 -0.016 0.000 0.978 43 Q CA 2.108 57.915 55.803 0.007 0.000 0.844 43 Q CB -0.403 28.347 28.738 0.020 0.000 0.898 43 Q HN 0.597 nan 8.270 nan 0.000 0.426 44 D N -0.306 120.081 120.400 -0.022 0.000 2.133 44 D HA -0.172 4.467 4.640 -0.000 0.000 0.195 44 D C 1.572 177.836 176.300 -0.060 0.000 0.997 44 D CA 1.705 55.683 54.000 -0.036 0.000 0.840 44 D CB -0.384 40.394 40.800 -0.036 0.000 0.947 44 D HN 0.418 nan 8.370 nan 0.000 0.452 45 A N 0.744 123.507 122.820 -0.095 0.000 1.897 45 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 45 A C 2.294 179.808 177.584 -0.117 0.000 1.181 45 A CA 1.924 53.888 52.037 -0.122 0.000 0.620 45 A CB -0.633 18.253 19.000 -0.190 0.000 0.821 45 A HN 0.224 nan 8.150 nan 0.000 0.443 46 A N -0.870 121.894 122.820 -0.093 0.000 1.902 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 46 A C 2.301 179.854 177.584 -0.052 0.000 1.181 46 A CA 2.320 54.314 52.037 -0.072 0.000 0.623 46 A CB -1.229 17.744 19.000 -0.045 0.000 0.818 46 A HN 0.411 nan 8.150 nan 0.000 0.443 47 T N 0.114 114.644 114.554 -0.040 0.000 2.777 47 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 47 T C 2.228 176.910 174.700 -0.031 0.000 1.040 47 T CA 1.505 63.588 62.100 -0.029 0.000 1.141 47 T CB -0.398 68.458 68.868 -0.020 0.000 0.868 47 T HN 0.584 nan 8.240 nan 0.000 0.444 48 A N 1.166 123.964 122.820 -0.038 0.000 1.898 48 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 48 A C 2.212 179.774 177.584 -0.037 0.000 1.181 48 A CA 1.129 53.146 52.037 -0.034 0.000 0.620 48 A CB -0.710 18.269 19.000 -0.036 0.000 0.819 48 A HN 0.395 nan 8.150 nan 0.000 0.442 49 L N -0.264 120.928 121.223 -0.051 0.000 2.056 49 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 49 L C 2.636 179.483 176.870 -0.038 0.000 1.078 49 L CA 2.033 56.843 54.840 -0.051 0.000 0.749 49 L CB -0.920 41.093 42.059 -0.076 0.000 0.901 49 L HN 0.330 nan 8.230 nan 0.000 0.433 50 A N -0.479 122.320 122.820 -0.036 0.000 1.908 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 50 A C 2.356 179.928 177.584 -0.021 0.000 1.181 50 A CA 1.978 53.999 52.037 -0.027 0.000 0.627 50 A CB -0.964 18.022 19.000 -0.024 0.000 0.818 50 A HN 0.509 nan 8.150 nan 0.000 0.445 51 L N -0.445 120.766 121.223 -0.020 0.000 2.046 51 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 51 L C 2.752 179.613 176.870 -0.015 0.000 1.077 51 L CA 2.149 56.979 54.840 -0.016 0.000 0.747 51 L CB -0.424 41.626 42.059 -0.015 0.000 0.896 51 L HN 0.515 nan 8.230 nan 0.000 0.432 52 S N -0.317 115.372 115.700 -0.017 0.000 2.402 52 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 52 S C 1.907 176.499 174.600 -0.013 0.000 1.021 52 S CA 0.852 59.043 58.200 -0.015 0.000 0.974 52 S CB -0.137 63.053 63.200 -0.016 0.000 0.800 52 S HN 0.470 nan 8.310 nan 0.000 0.484 53 L N 0.724 121.938 121.223 -0.016 0.000 2.418 53 L HA 0.010 4.350 4.340 -0.000 0.000 0.218 53 L C 2.577 179.439 176.870 -0.012 0.000 1.125 53 L CA 0.869 55.700 54.840 -0.015 0.000 0.835 53 L CB -0.848 41.200 42.059 -0.019 0.000 0.953 53 L HN 0.314 nan 8.230 nan 0.000 0.454 54 T N 0.743 115.289 114.554 -0.012 0.000 2.652 54 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 54 T C -0.523 174.172 174.700 -0.008 0.000 1.039 54 T CA 1.506 63.600 62.100 -0.010 0.000 1.153 54 T CB -0.993 67.869 68.868 -0.010 0.000 0.863 54 T HN 0.256 nan 8.240 nan 0.000 0.428 55 P HA 0.132 nan 4.420 nan 0.000 0.242 55 P C 0.598 177.894 177.300 -0.006 0.000 1.197 55 P CA 0.731 63.828 63.100 -0.006 0.000 0.765 55 P CB 0.081 31.778 31.700 -0.005 0.000 0.936 56 N N -1.275 117.421 118.700 -0.007 0.000 2.170 56 N HA 0.099 4.839 4.740 -0.000 0.000 0.222 56 N C 1.051 176.557 175.510 -0.008 0.000 1.218 56 N CA -0.195 52.851 53.050 -0.007 0.000 0.889 56 N CB 0.241 38.724 38.487 -0.007 0.000 1.083 56 N HN 0.054 nan 8.380 nan 0.000 0.520 57 I N 1.530 122.095 120.570 -0.008 0.000 2.567 57 I HA -0.149 4.021 4.170 -0.000 0.000 0.257 57 I C 0.821 176.933 176.117 -0.009 0.000 1.184 57 I CA 1.473 62.767 61.300 -0.009 0.000 1.451 57 I CB 0.141 38.135 38.000 -0.010 0.000 1.089 57 I HN -0.065 nan 8.210 nan 0.000 0.441 58 D N -0.071 120.325 120.400 -0.007 0.000 2.328 58 D HA 0.023 4.662 4.640 -0.000 0.000 0.221 58 D C 0.084 176.381 176.300 -0.006 0.000 1.072 58 D CA 0.336 54.332 54.000 -0.006 0.000 0.850 58 D CB -0.100 40.697 40.800 -0.005 0.000 0.922 58 D HN 0.295 nan 8.370 nan 0.000 0.516 59 D N 0.431 120.828 120.400 -0.006 0.000 2.462 59 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 59 D C -1.798 174.498 176.300 -0.007 0.000 1.117 59 D CA -2.165 51.831 54.000 -0.006 0.000 0.900 59 D CB 1.841 42.638 40.800 -0.005 0.000 1.039 59 D HN -0.180 nan 8.370 nan 0.000 0.516 60 P HA -0.022 nan 4.420 nan 0.000 0.216 60 P C 0.298 177.593 177.300 -0.009 0.000 1.150 60 P CA 0.702 63.796 63.100 -0.009 0.000 0.837 60 P CB 0.167 31.861 31.700 -0.009 0.000 0.786 64 E N 0.688 120.880 120.200 -0.013 0.000 2.077 64 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 64 E C 2.122 178.719 176.600 -0.005 0.000 0.989 64 E CA 2.042 58.433 56.400 -0.015 0.000 0.800 64 E CB 0.019 29.710 29.700 -0.015 0.000 0.746 64 E HN 0.423 nan 8.360 nan 0.000 0.452 65 L N 0.989 122.213 121.223 0.001 0.000 2.012 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 65 L C 2.009 178.888 176.870 0.015 0.000 1.073 65 L CA 1.735 56.581 54.840 0.011 0.000 0.748 65 L CB -0.887 41.177 42.059 0.009 0.000 0.891 65 L HN 0.280 nan 8.230 nan 0.000 0.431 66 L N -1.465 119.762 121.223 0.006 0.000 2.046 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 66 L C 2.499 179.374 176.870 0.008 0.000 1.077 66 L CA 1.010 55.853 54.840 0.006 0.000 0.747 66 L CB -0.630 41.426 42.059 -0.004 0.000 0.896 66 L HN 0.138 nan 8.230 nan 0.000 0.432 67 V N -0.870 119.044 119.914 0.000 0.000 2.295 67 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 67 V C 2.581 178.705 176.094 0.049 0.000 1.049 67 V CA 2.090 64.390 62.300 -0.001 0.000 1.024 67 V CB -0.377 31.428 31.823 -0.029 0.000 0.648 67 V HN 0.372 nan 8.190 nan 0.000 0.447 68 S N -0.439 115.291 115.700 0.050 0.000 2.382 68 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 68 S C 2.240 176.927 174.600 0.146 0.000 1.027 68 S CA 1.671 59.936 58.200 0.108 0.000 0.991 68 S CB -0.379 62.862 63.200 0.069 0.000 0.823 68 S HN 0.626 nan 8.310 nan 0.000 0.469 69 S N 1.139 116.893 115.700 0.089 0.000 2.370 69 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 69 S C 1.783 176.437 174.600 0.090 0.000 1.033 69 S CA 0.948 59.194 58.200 0.078 0.000 1.011 69 S CB -0.322 62.905 63.200 0.045 0.000 0.852 69 S HN 0.324 nan 8.310 nan 0.000 0.457 70 I N 0.546 121.166 120.570 0.083 0.000 2.233 70 I HA -0.022 4.148 4.170 -0.000 0.000 0.243 70 I C 2.111 178.327 176.117 0.164 0.000 1.093 70 I CA 1.050 62.395 61.300 0.076 0.000 1.380 70 I CB -1.565 36.425 38.000 -0.018 0.000 1.067 70 I HN 0.370 nan 8.210 nan 0.000 0.413 71 F N 2.384 122.360 119.950 0.044 0.000 2.126 71 F HA -0.265 4.262 4.527 -0.001 0.000 0.299 71 F C 2.139 178.071 175.800 0.220 0.000 1.096 71 F CA 1.787 59.878 58.000 0.151 0.000 1.255 71 F CB -0.087 38.963 39.000 0.084 0.000 0.997 71 F HN 0.119 nan 8.300 nan 0.000 0.479 72 D N -0.783 119.768 120.400 0.251 0.000 2.269 72 D HA -0.077 4.562 4.640 -0.000 0.000 0.208 72 D C 2.123 178.471 176.300 0.079 0.000 0.963 72 D CA 1.342 55.445 54.000 0.171 0.000 0.864 72 D CB -0.224 40.687 40.800 0.185 0.000 0.936 72 D HN 0.378 nan 8.370 nan 0.000 0.505 73 S N -0.992 114.738 115.700 0.050 0.000 2.554 73 S HA 0.422 4.891 4.470 -0.000 0.000 0.226 73 S C 0.826 175.341 174.600 -0.141 0.000 0.980 73 S CA -0.363 57.827 58.200 -0.017 0.000 0.939 73 S CB 1.014 64.214 63.200 -0.001 0.000 0.832 73 S HN 0.129 nan 8.310 nan 0.000 0.486 74 G N 0.055 108.758 108.800 -0.162 0.000 3.015 74 G HA2 0.575 4.535 3.960 -0.000 0.000 0.281 74 G HA3 0.575 4.535 3.960 -0.000 0.000 0.281 74 G C -1.734 172.737 174.900 -0.715 0.000 1.386 74 G CA -0.787 44.022 45.100 -0.484 0.000 0.959 74 G HN 0.176 nan 8.290 nan 0.000 0.522 75 Y N 0.655 120.307 120.300 -1.079 0.000 2.944 75 Y HA 0.502 5.052 4.550 -0.000 0.000 0.335 75 Y C -0.971 174.395 175.900 -0.890 0.000 1.075 75 Y CA -1.548 55.812 58.100 -1.234 0.000 1.240 75 Y CB -0.051 37.728 38.460 -1.134 0.000 1.167 75 Y HN 0.239 nan 8.280 nan 0.000 0.555 76 Y N -1.254 118.959 120.300 -0.146 0.000 2.446 76 Y HA 0.345 4.894 4.550 -0.000 0.000 0.345 76 Y C 1.350 177.349 175.900 0.165 0.000 0.984 76 Y CA -0.843 57.268 58.100 0.018 0.000 1.058 76 Y CB 2.031 40.496 38.460 0.008 0.000 1.220 76 Y HN 0.192 nan 8.280 nan 0.000 0.455 77 S N 0.785 116.715 115.700 0.384 0.000 2.371 77 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 77 S C 0.162 175.023 174.600 0.436 0.000 1.029 77 S CA 1.096 59.507 58.200 0.351 0.000 0.978 77 S CB -0.071 63.269 63.200 0.233 0.000 0.833 77 S HN 0.702 nan 8.310 nan 0.000 0.466 78 S N -0.456 115.506 115.700 0.437 0.000 2.552 78 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 78 S C -1.332 173.413 174.600 0.242 0.000 1.150 78 S CA -0.989 57.403 58.200 0.320 0.000 0.849 78 S CB 1.172 64.460 63.200 0.146 0.000 1.113 78 S HN 0.170 nan 8.310 nan 0.000 0.458 79 I N 1.249 121.873 120.570 0.091 0.000 2.533 79 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 79 I C -0.367 175.716 176.117 -0.057 0.000 1.056 79 I CA -0.552 60.748 61.300 -0.000 0.000 1.057 79 I CB 2.331 40.322 38.000 -0.015 0.000 1.240 79 I HN 0.769 nan 8.210 nan 0.000 0.423 80 R N 4.935 125.410 120.500 -0.041 0.000 2.686 80 R HA 0.788 5.128 4.340 -0.000 0.000 0.283 80 R C -2.011 174.265 176.300 -0.039 0.000 0.978 80 R CA -0.531 55.543 56.100 -0.044 0.000 0.897 80 R CB 2.388 32.672 30.300 -0.027 0.000 1.192 80 R HN 0.408 nan 8.270 nan 0.000 0.457 81 V N 4.482 124.372 119.914 -0.039 0.000 2.409 81 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 81 V C -0.570 175.508 176.094 -0.025 0.000 1.020 81 V CA -0.767 61.514 62.300 -0.032 0.000 0.848 81 V CB 1.749 33.552 31.823 -0.033 0.000 0.990 81 V HN 0.507 nan 8.190 nan 0.000 0.430 82 V N 3.370 123.272 119.914 -0.020 0.000 2.435 82 V HA 0.365 4.484 4.120 -0.000 0.000 0.290 82 V C -0.089 175.997 176.094 -0.014 0.000 1.030 82 V CA -0.623 61.667 62.300 -0.016 0.000 0.881 82 V CB 1.923 33.739 31.823 -0.012 0.000 0.983 82 V HN 0.887 nan 8.190 nan 0.000 0.445 83 D N 3.752 124.145 120.400 -0.013 0.000 2.358 83 D HA 0.156 4.795 4.640 -0.000 0.000 0.258 83 D C 0.880 177.174 176.300 -0.009 0.000 1.223 83 D CA 0.152 54.145 54.000 -0.011 0.000 0.886 83 D CB 1.316 42.109 40.800 -0.011 0.000 1.120 83 D HN 0.460 nan 8.370 nan 0.000 0.482 84 L N 3.528 124.746 121.223 -0.008 0.000 2.313 84 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 84 L C 2.138 179.005 176.870 -0.006 0.000 1.119 84 L CA 0.485 55.322 54.840 -0.007 0.000 0.809 84 L CB -0.122 41.933 42.059 -0.006 0.000 0.933 84 L HN 0.269 nan 8.230 nan 0.000 0.449 85 K N 0.266 120.662 120.400 -0.006 0.000 2.155 85 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 85 K C 1.871 178.468 176.600 -0.005 0.000 1.052 85 K CA 1.721 58.005 56.287 -0.005 0.000 0.948 85 K CB -0.071 32.425 32.500 -0.005 0.000 0.728 85 K HN 0.351 nan 8.250 nan 0.000 0.448 86 T N -3.899 110.652 114.554 -0.006 0.000 2.985 86 T HA 0.116 4.466 4.350 -0.000 0.000 0.254 86 T C 0.137 174.834 174.700 -0.005 0.000 1.021 86 T CA 0.361 62.458 62.100 -0.005 0.000 0.957 86 T CB 0.046 68.910 68.868 -0.006 0.000 1.047 86 T HN 0.195 nan 8.240 nan 0.000 0.511 87 D N 0.896 121.293 120.400 -0.006 0.000 2.837 87 D HA -0.152 4.488 4.640 -0.000 0.000 0.230 87 D C -0.398 175.899 176.300 -0.006 0.000 1.152 87 D CA 0.909 54.906 54.000 -0.005 0.000 0.736 87 D CB -1.409 39.389 40.800 -0.004 0.000 1.084 87 D HN 0.738 nan 8.370 nan 0.000 0.429 88 Q N -0.792 119.003 119.800 -0.008 0.000 2.394 88 Q HA 0.526 4.865 4.340 -0.000 0.000 0.273 88 Q C -0.344 175.649 176.000 -0.012 0.000 1.089 88 Q CA -0.804 54.993 55.803 -0.009 0.000 0.812 88 Q CB 1.687 30.420 28.738 -0.009 0.000 1.353 88 Q HN 0.051 nan 8.270 nan 0.000 0.438 89 T N 2.180 116.726 114.554 -0.014 0.000 2.902 89 T HA 0.094 4.444 4.350 -0.000 0.000 0.301 89 T C 1.059 175.747 174.700 -0.020 0.000 1.012 89 T CA 0.481 62.570 62.100 -0.018 0.000 1.151 89 T CB 0.219 69.075 68.868 -0.021 0.000 0.946 89 T HN 0.442 nan 8.240 nan 0.000 0.542 90 I N 2.651 123.207 120.570 -0.023 0.000 2.364 90 I HA 0.147 4.317 4.170 -0.000 0.000 0.241 90 I C 0.806 176.905 176.117 -0.029 0.000 1.082 90 I CA 0.624 61.910 61.300 -0.023 0.000 1.401 90 I CB 0.227 38.214 38.000 -0.022 0.000 1.126 90 I HN 0.316 nan 8.210 nan 0.000 0.429 91 V N 0.339 120.231 119.914 -0.037 0.000 3.049 91 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 91 V C -1.644 174.411 176.094 -0.065 0.000 1.148 91 V CA -0.306 61.965 62.300 -0.049 0.000 0.990 91 V CB 2.342 34.136 31.823 -0.048 0.000 1.039 91 V HN 0.314 nan 8.190 nan 0.000 0.430 92 E N 3.959 124.106 120.200 -0.088 0.000 2.335 92 E HA 0.576 4.926 4.350 -0.000 0.000 0.280 92 E C -1.626 174.857 176.600 -0.195 0.000 0.918 92 E CA -0.866 55.465 56.400 -0.116 0.000 0.765 92 E CB 1.779 31.431 29.700 -0.081 0.000 1.218 92 E HN 0.626 nan 8.360 nan 0.000 0.425 93 R N 2.662 122.973 120.500 -0.316 0.000 2.534 93 R HA 0.491 4.831 4.340 -0.000 0.000 0.301 93 R C -1.122 174.854 176.300 -0.540 0.000 0.961 93 R CA -0.808 54.925 56.100 -0.613 0.000 0.871 93 R CB 1.411 30.969 30.300 -1.235 0.000 1.170 93 R HN 0.576 nan 8.270 nan 0.000 0.446 94 N N -0.702 117.793 118.700 -0.341 0.000 2.272 94 N HA 0.614 5.354 4.740 -0.000 0.000 0.305 94 N C -0.187 175.440 175.510 0.195 0.000 1.103 94 N CA -0.519 52.512 53.050 -0.032 0.000 0.791 94 N CB 2.174 40.662 38.487 0.001 0.000 1.356 94 N HN 0.629 nan 8.380 nan 0.000 0.486 95 G N 0.014 109.038 108.800 0.374 0.000 2.795 95 G HA2 0.561 4.521 3.960 -0.000 0.000 0.267 95 G HA3 0.561 4.521 3.960 -0.000 0.000 0.267 95 G C -0.080 174.947 174.900 0.211 0.000 1.362 95 G CA -0.809 44.561 45.100 0.451 0.000 1.048 95 G HN 0.624 nan 8.290 nan 0.000 0.547 96 I N -1.316 119.335 120.570 0.134 0.000 2.945 96 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 96 I C -2.168 173.966 176.117 0.029 0.000 1.093 96 I CA -1.600 59.711 61.300 0.018 0.000 1.336 96 I CB 0.357 38.282 38.000 -0.125 0.000 1.435 96 I HN 0.122 nan 8.210 nan 0.000 0.593 97 P HA 0.117 nan 4.420 nan 0.000 0.271 97 P C 0.391 177.699 177.300 0.012 0.000 1.233 97 P CA -0.193 62.918 63.100 0.017 0.000 0.789 97 P CB 0.677 32.382 31.700 0.008 0.000 0.951 98 A N 1.167 124.001 122.820 0.023 0.000 1.940 98 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 98 A C 0.960 178.541 177.584 -0.005 0.000 1.176 98 A CA 1.949 53.999 52.037 0.022 0.000 0.631 98 A CB -1.099 17.917 19.000 0.026 0.000 0.814 98 A HN 0.496 nan 8.150 nan 0.000 0.446 99 V N -4.256 115.648 119.914 -0.015 0.000 2.919 99 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 99 V C -0.158 175.908 176.094 -0.048 0.000 1.077 99 V CA -0.262 62.016 62.300 -0.036 0.000 0.977 99 V CB 1.507 33.312 31.823 -0.029 0.000 1.039 99 V HN 0.147 nan 8.190 nan 0.000 0.441 100 T N 1.764 116.273 114.554 -0.074 0.000 2.823 100 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 100 T C 0.483 175.110 174.700 -0.121 0.000 0.998 100 T CA 0.026 62.071 62.100 -0.092 0.000 0.994 100 T CB 0.652 69.442 68.868 -0.130 0.000 0.960 100 T HN 1.120 nan 8.240 nan 0.000 0.448 101 N N 3.440 122.064 118.700 -0.127 0.000 2.320 101 N HA 0.178 4.918 4.740 -0.000 0.000 0.237 101 N C -0.283 174.951 175.510 -0.459 0.000 1.129 101 N CA -0.567 52.373 53.050 -0.184 0.000 0.854 101 N CB 0.350 38.798 38.487 -0.066 0.000 1.083 101 N HN 0.266 nan 8.380 nan 0.000 0.504 102 V N 2.116 121.639 119.914 -0.651 0.000 2.509 102 V HA 0.067 4.187 4.120 -0.000 0.000 0.297 102 V C -1.726 173.808 176.094 -0.934 0.000 1.014 102 V CA -0.822 60.755 62.300 -1.206 0.000 1.127 102 V CB -0.120 31.251 31.823 -0.752 0.000 0.925 102 V HN 0.355 nan 8.190 nan 0.000 0.480 103 P HA 0.146 nan 4.420 nan 0.000 0.275 103 P C 0.566 177.440 177.300 -0.710 0.000 1.228 103 P CA -0.297 62.256 63.100 -0.913 0.000 0.786 103 P CB 0.691 31.562 31.700 -1.380 0.000 0.927 104 D N 1.782 121.958 120.400 -0.373 0.000 2.178 104 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 104 D C 1.406 177.638 176.300 -0.113 0.000 0.980 104 D CA 1.070 54.956 54.000 -0.189 0.000 0.842 104 D CB -0.219 40.541 40.800 -0.067 0.000 0.948 104 D HN 0.534 nan 8.370 nan 0.000 0.472 105 W N -0.320 120.968 121.300 -0.020 0.000 2.425 105 W HA -0.124 4.537 4.660 0.000 0.000 0.277 105 W C 1.638 178.188 176.519 0.051 0.000 1.231 105 W CA -0.050 57.302 57.345 0.012 0.000 1.248 105 W CB -1.380 28.096 29.460 0.026 0.000 1.117 105 W HN -0.003 nan 8.180 nan 0.000 0.568 106 F N 2.223 121.809 119.950 -0.606 0.000 2.187 106 F HA -0.117 4.410 4.527 -0.001 0.000 0.295 106 F C 2.426 178.104 175.800 -0.204 0.000 1.091 106 F CA 1.941 59.680 58.000 -0.436 0.000 1.308 106 F CB -0.638 37.823 39.000 -0.899 0.000 1.030 106 F HN -0.299 nan 8.300 nan 0.000 0.487 107 V N 0.971 120.813 119.914 -0.121 0.000 2.324 107 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 107 V C 2.341 178.363 176.094 -0.120 0.000 1.060 107 V CA 2.348 64.580 62.300 -0.114 0.000 1.042 107 V CB -0.736 31.030 31.823 -0.096 0.000 0.650 107 V HN 0.295 nan 8.190 nan 0.000 0.450 108 K N -0.506 119.854 120.400 -0.066 0.000 2.097 108 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 108 K C 2.118 178.689 176.600 -0.049 0.000 1.050 108 K CA 1.191 57.459 56.287 -0.031 0.000 0.938 108 K CB -0.268 32.248 32.500 0.027 0.000 0.718 108 K HN 0.367 nan 8.250 nan 0.000 0.442 109 L N 0.865 122.050 121.223 -0.063 0.000 2.046 109 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 109 L C 2.229 178.996 176.870 -0.171 0.000 1.077 109 L CA 0.791 55.578 54.840 -0.088 0.000 0.747 109 L CB -0.368 41.650 42.059 -0.070 0.000 0.896 109 L HN 0.186 nan 8.230 nan 0.000 0.432 110 I N -0.015 120.381 120.570 -0.290 0.000 2.286 110 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 110 I C 1.675 177.718 176.117 -0.122 0.000 1.104 110 I CA 1.218 62.377 61.300 -0.235 0.000 1.397 110 I CB -1.824 36.003 38.000 -0.288 0.000 1.072 110 I HN 0.406 nan 8.210 nan 0.000 0.417 111 G N 2.475 111.212 108.800 -0.104 0.000 2.371 111 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.299 111 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.299 111 G C 0.243 175.112 174.900 -0.052 0.000 1.014 111 G CA -0.050 45.011 45.100 -0.065 0.000 1.097 111 G HN 0.339 nan 8.290 nan 0.000 0.512 112 L N -0.181 121.011 121.223 -0.052 0.000 2.490 112 L HA 0.217 4.556 4.340 -0.000 0.000 0.274 112 L C 1.177 178.024 176.870 -0.038 0.000 1.201 112 L CA 0.119 54.936 54.840 -0.038 0.000 0.869 112 L CB 0.385 42.425 42.059 -0.032 0.000 1.123 112 L HN 0.389 nan 8.230 nan 0.000 0.484 113 E N 3.313 123.496 120.200 -0.029 0.000 2.345 113 E HA 0.289 4.638 4.350 -0.000 0.000 0.259 113 E C -2.093 174.488 176.600 -0.032 0.000 1.117 113 E CA -1.803 54.579 56.400 -0.029 0.000 0.913 113 E CB 0.284 29.971 29.700 -0.021 0.000 1.057 113 E HN 0.414 nan 8.360 nan 0.000 0.432 114 P HA 0.029 nan 4.420 nan 0.000 0.266 114 P C -1.412 175.874 177.300 -0.023 0.000 1.195 114 P CA 0.103 63.179 63.100 -0.039 0.000 0.768 114 P CB 0.522 32.200 31.700 -0.037 0.000 0.838 115 A N 2.584 125.392 122.820 -0.019 0.000 2.280 115 A HA 0.638 4.958 4.320 -0.000 0.000 0.320 115 A C 0.378 177.961 177.584 -0.002 0.000 1.366 115 A CA -0.097 51.938 52.037 -0.004 0.000 0.938 115 A CB 0.135 19.140 19.000 0.009 0.000 1.157 115 A HN 0.604 nan 8.150 nan 0.000 0.536 116 G N 0.564 109.362 108.800 -0.003 0.000 2.533 116 G HA2 0.741 4.700 3.960 -0.000 0.000 0.304 116 G HA3 0.741 4.700 3.960 -0.000 0.000 0.304 116 G C -0.291 174.609 174.900 -0.000 0.000 1.263 116 G CA -0.299 44.800 45.100 -0.002 0.000 0.964 116 G HN 1.245 nan 8.290 nan 0.000 0.479 117 G N -0.382 108.418 108.800 -0.000 0.000 2.696 117 G HA2 0.649 4.608 3.960 -0.000 0.000 0.295 117 G HA3 0.649 4.608 3.960 -0.000 0.000 0.295 117 G C -1.777 173.123 174.900 -0.000 0.000 1.398 117 G CA -0.527 44.573 45.100 0.000 0.000 0.920 117 G HN 0.911 nan 8.290 nan 0.000 0.492 118 D N -1.079 119.321 120.400 0.000 0.000 2.596 118 D HA 0.793 5.433 4.640 -0.000 0.000 0.234 118 D C -0.319 175.983 176.300 0.002 0.000 1.181 118 D CA -0.640 53.360 54.000 0.001 0.000 0.856 118 D CB 2.048 42.848 40.800 0.000 0.000 1.498 118 D HN 0.863 nan 8.370 nan 0.000 0.446 119 A N 0.475 123.297 122.820 0.003 0.000 2.587 119 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 119 A C -1.512 176.075 177.584 0.006 0.000 1.087 119 A CA -0.940 51.099 52.037 0.004 0.000 0.692 119 A CB 1.220 20.222 19.000 0.004 0.000 1.291 119 A HN 0.572 nan 8.150 nan 0.000 0.407 120 L N 1.123 122.351 121.223 0.008 0.000 2.322 120 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 120 L C -0.628 176.250 176.870 0.014 0.000 1.036 120 L CA -1.029 53.818 54.840 0.011 0.000 0.807 120 L CB 1.753 43.819 42.059 0.012 0.000 1.226 120 L HN 0.449 nan 8.230 nan 0.000 0.433 121 V N 1.944 121.867 119.914 0.015 0.000 2.394 121 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 121 V C 0.077 176.186 176.094 0.025 0.000 1.031 121 V CA -0.228 62.083 62.300 0.018 0.000 0.881 121 V CB 1.528 33.360 31.823 0.015 0.000 0.982 121 V HN 0.811 nan 8.190 nan 0.000 0.451 122 S N 4.417 120.135 115.700 0.031 0.000 2.568 122 S HA 0.644 5.113 4.470 -0.000 0.000 0.302 122 S C -0.384 174.245 174.600 0.048 0.000 1.082 122 S CA -0.918 57.310 58.200 0.046 0.000 1.009 122 S CB 1.705 64.939 63.200 0.058 0.000 1.069 122 S HN 0.669 nan 8.310 nan 0.000 0.500 123 R N 1.571 122.110 120.500 0.064 0.000 2.312 123 R HA 0.538 4.877 4.340 -0.000 0.000 0.310 123 R C 0.881 177.234 176.300 0.090 0.000 1.064 123 R CA -0.093 56.044 56.100 0.062 0.000 0.983 123 R CB 0.809 31.143 30.300 0.058 0.000 1.139 123 R HN 0.991 nan 8.270 nan 0.000 0.536 124 G N 2.832 111.668 108.800 0.062 0.000 2.574 124 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 124 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 124 G C 0.256 175.259 174.900 0.172 0.000 1.212 124 G CA 0.434 45.565 45.100 0.051 0.000 0.979 124 G HN 0.802 nan 8.290 nan 0.000 0.557 125 W N 1.663 122.963 121.300 -0.000 0.000 3.292 125 W HA 0.656 5.316 4.660 -0.000 0.000 0.263 125 W C 0.316 176.835 176.519 -0.000 0.000 1.318 125 W CA -0.382 56.962 57.345 -0.000 0.000 1.663 125 W CB -1.011 28.449 29.460 -0.000 0.000 1.114 125 W HN 0.486 nan 8.180 nan 0.000 0.706 126 E N 1.570 121.984 120.200 0.356 0.000 2.249 126 E HA 0.196 4.546 4.350 -0.000 0.000 0.280 126 E C -0.470 176.184 176.600 0.090 0.000 1.016 126 E CA -0.257 56.242 56.400 0.165 0.000 0.830 126 E CB 0.839 30.642 29.700 0.171 0.000 1.081 126 E HN 0.169 nan 8.360 nan 0.000 0.395 127 Q N 2.329 122.152 119.800 0.039 0.000 2.303 127 Q HA 0.491 4.831 4.340 -0.000 0.000 0.257 127 Q C -0.175 175.838 176.000 0.022 0.000 0.941 127 Q CA -0.307 55.512 55.803 0.027 0.000 0.931 127 Q CB 1.805 30.547 28.738 0.008 0.000 1.215 127 Q HN 0.668 nan 8.270 nan 0.000 0.437 128 A N 2.222 125.056 122.820 0.025 0.000 1.963 128 A HA 0.582 4.902 4.320 -0.000 0.000 0.207 128 A C 0.451 178.043 177.584 0.014 0.000 1.243 128 A CA 0.859 52.908 52.037 0.021 0.000 0.728 128 A CB 0.547 19.562 19.000 0.024 0.000 0.895 128 A HN 0.678 nan 8.150 nan 0.000 0.467 129 A N -0.842 121.986 122.820 0.013 0.000 2.606 129 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 129 A C -0.683 176.905 177.584 0.008 0.000 1.082 129 A CA -0.576 51.466 52.037 0.009 0.000 0.685 129 A CB 0.932 19.938 19.000 0.009 0.000 1.284 129 A HN 0.362 nan 8.150 nan 0.000 0.408 130 R N 1.166 121.670 120.500 0.005 0.000 2.480 130 R HA 0.643 4.983 4.340 -0.000 0.000 0.306 130 R C -1.770 174.532 176.300 0.004 0.000 0.958 130 R CA -0.370 55.733 56.100 0.004 0.000 0.861 130 R CB 1.626 31.927 30.300 0.002 0.000 1.171 130 R HN 0.516 nan 8.270 nan 0.000 0.445 131 V N 4.310 124.227 119.914 0.004 0.000 2.407 131 V HA 0.294 4.413 4.120 -0.000 0.000 0.278 131 V C -0.317 175.779 176.094 0.002 0.000 1.037 131 V CA -0.418 61.884 62.300 0.004 0.000 0.900 131 V CB 1.453 33.279 31.823 0.004 0.000 0.983 131 V HN 0.814 nan 8.190 nan 0.000 0.459 132 E N 3.652 123.853 120.200 0.002 0.000 2.199 132 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 132 E C -1.435 175.166 176.600 0.001 0.000 0.882 132 E CA -0.586 55.814 56.400 0.001 0.000 0.759 132 E CB 2.637 32.337 29.700 -0.000 0.000 1.148 132 E HN 0.421 nan 8.360 nan 0.000 0.412 133 V N 2.898 122.813 119.914 0.001 0.000 2.735 133 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 133 V C -0.597 175.499 176.094 0.003 0.000 1.061 133 V CA -0.855 61.446 62.300 0.003 0.000 0.913 133 V CB 2.137 33.961 31.823 0.003 0.000 1.005 133 V HN 0.426 nan 8.190 nan 0.000 0.428 134 V N 2.780 122.697 119.914 0.005 0.000 2.444 134 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 134 V C 0.056 176.159 176.094 0.015 0.000 1.022 134 V CA -0.368 61.933 62.300 0.001 0.000 0.850 134 V CB 2.121 33.938 31.823 -0.011 0.000 0.992 134 V HN 0.892 nan 8.190 nan 0.000 0.426 135 S N 3.441 119.155 115.700 0.023 0.000 2.537 135 S HA 0.352 4.821 4.470 -0.000 0.000 0.275 135 S C -0.202 174.439 174.600 0.069 0.000 1.272 135 S CA -0.369 57.867 58.200 0.060 0.000 1.050 135 S CB 0.303 63.545 63.200 0.069 0.000 0.961 135 S HN 0.747 nan 8.310 nan 0.000 0.496 136 H N 4.832 123.914 119.070 0.019 0.000 2.803 136 H HA 0.250 4.805 4.556 -0.000 0.000 0.330 136 H C -1.865 173.469 175.328 0.010 0.000 1.057 136 H CA -1.149 54.898 56.048 -0.001 0.000 1.458 136 H CB 0.640 30.385 29.762 -0.029 0.000 1.470 136 H HN 0.446 nan 8.280 nan 0.000 0.560 140 A N 1.311 124.228 122.820 0.163 0.000 1.883 140 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 140 A C 1.905 179.531 177.584 0.070 0.000 1.186 140 A CA 2.211 54.331 52.037 0.138 0.000 0.624 140 A CB -1.045 18.043 19.000 0.146 0.000 0.822 140 A HN 0.452 nan 8.150 nan 0.000 0.444 141 L N -0.877 120.381 121.223 0.059 0.000 2.083 141 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 141 L C 3.077 179.995 176.870 0.079 0.000 1.083 141 L CA 0.995 55.892 54.840 0.096 0.000 0.752 141 L CB -0.496 41.600 42.059 0.061 0.000 0.899 141 L HN 0.437 nan 8.230 nan 0.000 0.433 142 A N -0.104 122.683 122.820 -0.055 0.000 1.933 142 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 142 A C 2.350 179.884 177.584 -0.083 0.000 1.175 142 A CA 1.641 53.616 52.037 -0.104 0.000 0.628 142 A CB -0.307 18.529 19.000 -0.274 0.000 0.814 142 A HN 0.309 nan 8.150 nan 0.000 0.444 143 K N -0.593 119.720 120.400 -0.145 0.000 2.057 143 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 143 K C 1.896 178.515 176.600 0.031 0.000 1.050 143 K CA 1.129 57.366 56.287 -0.083 0.000 0.935 143 K CB -0.334 32.132 32.500 -0.057 0.000 0.715 143 K HN 0.441 nan 8.250 nan 0.000 0.439 144 L N 0.197 121.488 121.223 0.115 0.000 2.042 144 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 144 L C 2.406 179.414 176.870 0.230 0.000 1.076 144 L CA 1.306 56.275 54.840 0.215 0.000 0.749 144 L CB -0.404 41.849 42.059 0.323 0.000 0.893 144 L HN 0.505 nan 8.230 nan 0.000 0.432 145 W N 0.563 121.810 121.300 -0.088 0.000 2.355 145 W HA -0.219 4.441 4.660 -0.001 0.000 0.309 145 W C 2.404 178.750 176.519 -0.289 0.000 1.206 145 W CA 1.031 58.097 57.345 -0.466 0.000 1.284 145 W CB -0.044 29.080 29.460 -0.560 0.000 1.145 145 W HN 0.232 nan 8.180 nan 0.000 0.502 146 Q N 0.157 119.828 119.800 -0.215 0.000 2.135 146 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 146 Q C 2.298 178.144 176.000 -0.256 0.000 0.981 146 Q CA 1.889 57.524 55.803 -0.280 0.000 0.856 146 Q CB -1.048 27.614 28.738 -0.125 0.000 0.902 146 Q HN 0.263 nan 8.270 nan 0.000 0.425 147 S N 0.249 115.862 115.700 -0.145 0.000 2.383 147 S HA -0.085 4.384 4.470 -0.000 0.000 0.227 147 S C 1.953 176.477 174.600 -0.127 0.000 1.026 147 S CA 1.084 59.232 58.200 -0.087 0.000 0.981 147 S CB -0.065 63.135 63.200 0.000 0.000 0.818 147 S HN 0.415 nan 8.310 nan 0.000 0.472 148 A N 1.074 123.785 122.820 -0.181 0.000 1.933 148 A HA 0.051 4.370 4.320 -0.000 0.000 0.218 148 A C 1.914 179.289 177.584 -0.349 0.000 1.175 148 A CA 1.216 53.138 52.037 -0.191 0.000 0.628 148 A CB -0.637 18.261 19.000 -0.170 0.000 0.814 148 A HN 0.520 nan 8.150 nan 0.000 0.444 149 L N -0.970 119.912 121.223 -0.567 0.000 2.465 149 L HA 0.180 4.520 4.340 -0.000 0.000 0.224 149 L C 1.577 178.290 176.870 -0.262 0.000 1.145 149 L CA 0.943 55.482 54.840 -0.502 0.000 0.834 149 L CB -1.692 39.984 42.059 -0.637 0.000 0.944 149 L HN 0.639 nan 8.230 nan 0.000 0.451 150 G N 0.000 108.681 108.800 -0.198 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925