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 1qx5_1_K DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.792 176.870 -0.129 0.000 1.165 4 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 4 L CB 0.000 41.817 42.059 -0.404 0.000 0.961 5 T N -3.869 110.633 114.554 -0.086 0.000 2.916 5 T HA 0.432 4.775 4.350 -0.012 0.000 0.292 5 T C 0.657 175.343 174.700 -0.024 0.000 1.064 5 T CA -0.676 61.397 62.100 -0.044 0.000 1.011 5 T CB 2.452 71.309 68.868 -0.018 0.000 1.152 5 T HN 0.614 nan 8.240 nan 0.000 0.510 6 E N 0.763 120.957 120.200 -0.010 0.000 2.136 6 E HA -0.237 4.106 4.350 -0.012 0.000 0.208 6 E C 1.869 178.489 176.600 0.033 0.000 1.035 6 E CA 1.840 58.246 56.400 0.010 0.000 0.838 6 E CB -0.163 29.543 29.700 0.010 0.000 0.748 6 E HN 0.724 nan 8.360 nan 0.000 0.459 7 E N 0.415 120.637 120.200 0.036 0.000 2.058 7 E HA -0.196 4.147 4.350 -0.012 0.000 0.194 7 E C 2.202 178.863 176.600 0.102 0.000 0.997 7 E CA 1.090 57.526 56.400 0.059 0.000 0.801 7 E CB -0.148 29.583 29.700 0.052 0.000 0.746 7 E HN 0.467 nan 8.360 nan 0.000 0.450 8 Q N -0.068 119.790 119.800 0.097 0.000 2.062 8 Q HA -0.046 4.287 4.340 -0.012 0.000 0.196 8 Q C 2.311 178.421 176.000 0.184 0.000 0.967 8 Q CA 0.558 56.471 55.803 0.182 0.000 0.832 8 Q CB 0.028 28.808 28.738 0.069 0.000 0.899 8 Q HN 0.224 nan 8.270 nan 0.000 0.442 9 I N 1.157 121.739 120.570 0.020 0.000 2.315 9 I HA -0.281 3.882 4.170 -0.012 0.000 0.251 9 I C 2.224 178.474 176.117 0.222 0.000 1.125 9 I CA 1.424 62.757 61.300 0.056 0.000 1.392 9 I CB -1.344 36.669 38.000 0.022 0.000 1.065 9 I HN 0.154 nan 8.210 nan 0.000 0.424 10 A N 0.549 123.477 122.820 0.180 0.000 1.898 10 A HA -0.142 4.171 4.320 -0.012 0.000 0.214 10 A C 2.235 179.945 177.584 0.209 0.000 1.183 10 A CA 0.961 53.095 52.037 0.161 0.000 0.622 10 A CB -0.388 18.672 19.000 0.101 0.000 0.824 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 E N -0.670 119.693 120.200 0.273 0.000 2.031 11 E HA -0.190 4.153 4.350 -0.012 0.000 0.193 11 E C 1.693 178.489 176.600 0.327 0.000 0.994 11 E CA 1.436 57.989 56.400 0.256 0.000 0.800 11 E CB -0.420 29.433 29.700 0.255 0.000 0.752 11 E HN 0.610 nan 8.360 nan 0.000 0.447 12 F N 1.652 121.742 119.950 0.234 0.000 2.126 12 F HA -0.190 4.332 4.527 -0.009 0.000 0.299 12 F C 2.384 178.465 175.800 0.468 0.000 1.096 12 F CA 1.097 59.346 58.000 0.415 0.000 1.255 12 F CB -0.409 38.841 39.000 0.417 0.000 0.997 12 F HN -0.098 nan 8.300 nan 0.000 0.479 13 K N 0.732 121.440 120.400 0.513 0.000 2.057 13 K HA -0.217 4.096 4.320 -0.012 0.000 0.206 13 K C 2.144 178.761 176.600 0.027 0.000 1.050 13 K CA 1.568 57.910 56.287 0.091 0.000 0.935 13 K CB -0.363 32.133 32.500 -0.007 0.000 0.715 13 K HN 0.368 nan 8.250 nan 0.000 0.439 14 E N -0.091 120.158 120.200 0.081 0.000 2.058 14 E HA -0.200 4.143 4.350 -0.012 0.000 0.194 14 E C 1.787 178.385 176.600 -0.004 0.000 0.997 14 E CA 1.299 57.709 56.400 0.017 0.000 0.801 14 E CB -0.086 29.632 29.700 0.030 0.000 0.746 14 E HN 0.348 nan 8.360 nan 0.000 0.450 15 A N 0.734 123.594 122.820 0.067 0.000 1.845 15 A HA -0.178 4.135 4.320 -0.012 0.000 0.215 15 A C 2.082 179.686 177.584 0.034 0.000 1.195 15 A CA 1.397 53.461 52.037 0.045 0.000 0.616 15 A CB -1.171 17.913 19.000 0.139 0.000 0.832 15 A HN 0.525 nan 8.150 nan 0.000 0.443 16 F N 0.821 120.744 119.950 -0.046 0.000 2.063 16 F HA -0.275 4.245 4.527 -0.012 0.000 0.298 16 F C 2.748 178.432 175.800 -0.193 0.000 1.105 16 F CA 2.154 60.054 58.000 -0.167 0.000 1.215 16 F CB -0.221 38.668 39.000 -0.186 0.000 0.972 16 F HN 0.238 nan 8.300 nan 0.000 0.483 17 S N 0.194 115.978 115.700 0.139 0.000 2.419 17 S HA -0.154 4.309 4.470 -0.012 0.000 0.233 17 S C 2.010 176.519 174.600 -0.152 0.000 1.016 17 S CA 1.199 59.404 58.200 0.009 0.000 0.974 17 S CB -0.466 62.688 63.200 -0.076 0.000 0.786 17 S HN 0.418 nan 8.310 nan 0.000 0.492 18 L N -0.416 120.613 121.223 -0.322 0.000 2.046 18 L HA -0.046 4.287 4.340 -0.012 0.000 0.208 18 L C 0.988 177.439 176.870 -0.698 0.000 1.077 18 L CA 1.165 55.654 54.840 -0.586 0.000 0.747 18 L CB -0.325 41.160 42.059 -0.956 0.000 0.896 18 L HN 0.344 nan 8.230 nan 0.000 0.432 19 F N -1.237 118.644 119.950 -0.115 0.000 2.713 19 F HA 0.140 4.659 4.527 -0.013 0.000 0.294 19 F C 0.407 176.093 175.800 -0.190 0.000 1.152 19 F CA -0.840 57.070 58.000 -0.150 0.000 1.385 19 F CB -0.436 38.450 39.000 -0.190 0.000 0.981 19 F HN -0.086 nan 8.300 nan 0.000 0.514 20 D N 1.344 121.684 120.400 -0.100 0.000 2.518 20 D HA 0.100 4.733 4.640 -0.012 0.000 0.230 20 D C 1.232 177.516 176.300 -0.027 0.000 1.138 20 D CA -0.190 53.774 54.000 -0.060 0.000 0.964 20 D CB 0.440 41.258 40.800 0.029 0.000 1.011 20 D HN 0.306 nan 8.370 nan 0.000 0.517 21 K N 2.409 122.798 120.400 -0.019 0.000 1.986 21 K HA -0.327 3.986 4.320 -0.012 0.000 0.230 21 K C 0.957 177.553 176.600 -0.007 0.000 1.048 21 K CA 2.040 58.320 56.287 -0.011 0.000 1.008 21 K CB -0.804 31.691 32.500 -0.008 0.000 0.737 21 K HN 0.302 nan 8.250 nan 0.000 0.447 22 D N 0.072 120.473 120.400 0.002 0.000 2.212 22 D HA -0.125 4.508 4.640 -0.012 0.000 0.197 22 D C 1.652 177.957 176.300 0.009 0.000 1.004 22 D CA 2.045 56.049 54.000 0.007 0.000 0.864 22 D CB -0.651 40.158 40.800 0.016 0.000 1.027 22 D HN 0.661 nan 8.370 nan 0.000 0.455 23 G N -1.201 107.612 108.800 0.022 0.000 3.987 23 G HA2 -0.052 3.901 3.960 -0.012 0.000 0.220 23 G HA3 -0.052 3.901 3.960 -0.012 0.000 0.220 23 G C -0.475 174.447 174.900 0.036 0.000 0.871 23 G CA 0.157 45.269 45.100 0.019 0.000 0.881 23 G HN 0.479 nan 8.290 nan 0.000 0.674 24 D N 0.688 121.121 120.400 0.057 0.000 2.423 24 D HA 0.433 5.066 4.640 -0.012 0.000 0.255 24 D C 1.129 177.507 176.300 0.130 0.000 1.174 24 D CA 0.061 54.105 54.000 0.073 0.000 1.008 24 D CB 0.994 41.836 40.800 0.070 0.000 1.101 24 D HN 0.175 nan 8.370 nan 0.000 0.516 25 G N -0.398 108.481 108.800 0.132 0.000 3.397 25 G HA2 0.258 4.211 3.960 -0.012 0.000 0.248 25 G HA3 0.258 4.211 3.960 -0.012 0.000 0.248 25 G C 0.228 175.341 174.900 0.355 0.000 1.284 25 G CA 0.030 45.243 45.100 0.187 0.000 1.570 25 G HN 0.661 nan 8.290 nan 0.000 0.587 26 T N -1.830 112.941 114.554 0.362 0.000 2.903 26 T HA 0.721 5.064 4.350 -0.012 0.000 0.299 26 T C -0.555 174.226 174.700 0.136 0.000 1.093 26 T CA -0.928 61.353 62.100 0.303 0.000 1.002 26 T CB 2.389 71.354 68.868 0.162 0.000 1.127 26 T HN 0.586 nan 8.240 nan 0.000 0.488 27 I N -1.426 119.149 120.570 0.008 0.000 3.006 27 I HA 0.716 4.878 4.170 -0.012 0.000 0.306 27 I C 0.172 176.244 176.117 -0.075 0.000 1.250 27 I CA -1.256 59.957 61.300 -0.145 0.000 0.996 27 I CB 2.090 39.820 38.000 -0.450 0.000 1.261 27 I HN 0.906 nan 8.210 nan 0.000 0.442 28 T N -0.227 114.283 114.554 -0.072 0.000 2.734 28 T HA 0.132 4.474 4.350 -0.012 0.000 0.314 28 T C 0.913 175.586 174.700 -0.045 0.000 1.057 28 T CA 0.546 62.621 62.100 -0.042 0.000 1.047 28 T CB 0.787 69.630 68.868 -0.042 0.000 0.991 28 T HN 0.756 nan 8.240 nan 0.000 0.540 29 T N 1.009 115.553 114.554 -0.018 0.000 2.821 29 T HA -0.057 4.286 4.350 -0.012 0.000 0.267 29 T C 1.943 176.629 174.700 -0.024 0.000 1.046 29 T CA 1.542 63.639 62.100 -0.006 0.000 1.139 29 T CB -0.268 68.606 68.868 0.010 0.000 0.871 29 T HN 0.828 nan 8.240 nan 0.000 0.454 30 K N 1.706 122.083 120.400 -0.038 0.000 2.097 30 K HA -0.074 4.239 4.320 -0.012 0.000 0.206 30 K C 1.870 178.418 176.600 -0.087 0.000 1.049 30 K CA 1.364 57.620 56.287 -0.052 0.000 0.933 30 K CB -0.328 32.141 32.500 -0.051 0.000 0.717 30 K HN 0.357 nan 8.250 nan 0.000 0.442 31 E N 1.437 121.570 120.200 -0.112 0.000 2.267 31 E HA -0.146 4.196 4.350 -0.012 0.000 0.197 31 E C 2.025 178.508 176.600 -0.196 0.000 0.998 31 E CA 0.575 56.870 56.400 -0.175 0.000 0.830 31 E CB -0.242 29.352 29.700 -0.177 0.000 0.751 31 E HN 0.333 nan 8.360 nan 0.000 0.491 32 L N 0.737 121.885 121.223 -0.126 0.000 1.971 32 L HA -0.205 4.128 4.340 -0.012 0.000 0.215 32 L C 2.450 179.288 176.870 -0.054 0.000 1.072 32 L CA 1.961 56.760 54.840 -0.068 0.000 0.758 32 L CB -0.801 41.283 42.059 0.042 0.000 0.889 32 L HN 0.226 nan 8.230 nan 0.000 0.433 33 G N -1.490 107.278 108.800 -0.053 0.000 2.469 33 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.220 33 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.220 33 G C 1.396 176.216 174.900 -0.133 0.000 1.136 33 G CA 1.344 46.409 45.100 -0.059 0.000 0.759 33 G HN 0.438 nan 8.290 nan 0.000 0.562 34 T N 0.792 115.205 114.554 -0.234 0.000 2.622 34 T HA -0.147 4.196 4.350 -0.012 0.000 0.266 34 T C 2.511 176.946 174.700 -0.442 0.000 1.047 34 T CA 1.407 63.247 62.100 -0.432 0.000 1.159 34 T CB -0.484 67.987 68.868 -0.660 0.000 0.863 34 T HN 0.059 nan 8.240 nan 0.000 0.422 35 V N 1.930 121.652 119.914 -0.320 0.000 2.332 35 V HA -0.224 3.889 4.120 -0.012 0.000 0.248 35 V C 2.589 178.702 176.094 0.032 0.000 1.055 35 V CA 1.468 63.746 62.300 -0.037 0.000 1.038 35 V CB -0.661 31.112 31.823 -0.083 0.000 0.651 35 V HN 0.440 nan 8.190 nan 0.000 0.450 36 M N 0.553 120.166 119.600 0.022 0.000 2.126 36 M HA -0.203 4.270 4.480 -0.012 0.000 0.259 36 M C 2.447 178.748 176.300 0.001 0.000 1.073 36 M CA 2.388 57.721 55.300 0.055 0.000 1.103 36 M CB -1.427 31.209 32.600 0.060 0.000 1.284 36 M HN 0.466 nan 8.290 nan 0.000 0.420 37 R N 0.673 121.155 120.500 -0.030 0.000 2.127 37 R HA -0.089 4.244 4.340 -0.012 0.000 0.238 37 R C 2.098 178.385 176.300 -0.022 0.000 1.134 37 R CA 1.939 58.020 56.100 -0.032 0.000 0.975 37 R CB -1.233 29.040 30.300 -0.046 0.000 0.865 37 R HN 0.498 nan 8.270 nan 0.000 0.447 38 S N 1.016 116.707 115.700 -0.016 0.000 2.465 38 S HA -0.084 4.378 4.470 -0.012 0.000 0.241 38 S C 1.750 176.386 174.600 0.060 0.000 1.000 38 S CA 0.909 59.155 58.200 0.076 0.000 0.964 38 S CB -0.234 63.145 63.200 0.298 0.000 0.763 38 S HN 0.437 nan 8.310 nan 0.000 0.512 39 L N 0.179 121.411 121.223 0.015 0.000 2.607 39 L HA 0.401 4.734 4.340 -0.012 0.000 0.228 39 L C 1.863 178.707 176.870 -0.044 0.000 1.123 39 L CA 0.425 55.240 54.840 -0.043 0.000 0.890 39 L CB 0.180 42.154 42.059 -0.142 0.000 1.103 39 L HN 0.603 nan 8.230 nan 0.000 0.468 40 G N -0.540 108.246 108.800 -0.023 0.000 2.255 40 G HA2 -0.160 3.792 3.960 -0.012 0.000 0.196 40 G HA3 -0.160 3.792 3.960 -0.012 0.000 0.196 40 G C 0.063 174.958 174.900 -0.008 0.000 0.998 40 G CA -0.149 44.941 45.100 -0.017 0.000 0.656 40 G HN 0.303 nan 8.290 nan 0.000 0.490 41 Q N 0.620 120.415 119.800 -0.008 0.000 2.377 41 Q HA 0.487 4.820 4.340 -0.012 0.000 0.271 41 Q C -0.613 175.389 176.000 0.003 0.000 1.077 41 Q CA -0.571 55.234 55.803 0.003 0.000 0.820 41 Q CB 1.160 29.904 28.738 0.011 0.000 1.347 41 Q HN 0.645 nan 8.270 nan 0.000 0.444 42 N N 0.940 119.644 118.700 0.007 0.000 2.699 42 N HA 0.428 5.161 4.740 -0.012 0.000 0.232 42 N C -2.506 173.009 175.510 0.009 0.000 1.027 42 N CA -1.373 51.679 53.050 0.003 0.000 0.920 42 N CB 0.764 39.253 38.487 0.003 0.000 1.148 42 N HN 0.240 nan 8.380 nan 0.000 0.509 43 P HA 0.079 nan 4.420 nan 0.000 0.275 43 P C 0.285 177.593 177.300 0.013 0.000 1.227 43 P CA -0.294 62.818 63.100 0.019 0.000 0.781 43 P CB 0.941 32.660 31.700 0.030 0.000 0.906 44 T N -1.305 113.258 114.554 0.014 0.000 2.860 44 T HA 0.096 4.439 4.350 -0.012 0.000 0.299 44 T C 1.190 175.897 174.700 0.011 0.000 1.045 44 T CA -0.257 61.849 62.100 0.011 0.000 1.071 44 T CB 0.719 69.594 68.868 0.011 0.000 0.985 44 T HN 0.267 nan 8.240 nan 0.000 0.537 45 E N 1.211 121.415 120.200 0.007 0.000 2.209 45 E HA -0.041 4.301 4.350 -0.012 0.000 0.196 45 E C 2.160 178.767 176.600 0.011 0.000 0.993 45 E CA 1.523 57.926 56.400 0.006 0.000 0.819 45 E CB -0.721 28.981 29.700 0.003 0.000 0.745 45 E HN 0.816 nan 8.360 nan 0.000 0.477 46 A N 0.279 123.106 122.820 0.011 0.000 1.930 46 A HA -0.129 4.184 4.320 -0.012 0.000 0.215 46 A C 1.902 179.496 177.584 0.017 0.000 1.176 46 A CA 1.297 53.341 52.037 0.013 0.000 0.632 46 A CB -0.281 18.726 19.000 0.011 0.000 0.819 46 A HN 0.249 nan 8.150 nan 0.000 0.445 47 E N -0.014 120.197 120.200 0.019 0.000 2.107 47 E HA -0.062 4.280 4.350 -0.012 0.000 0.191 47 E C 1.875 178.494 176.600 0.032 0.000 0.982 47 E CA 0.785 57.200 56.400 0.024 0.000 0.809 47 E CB -0.256 29.459 29.700 0.026 0.000 0.756 47 E HN 0.568 nan 8.360 nan 0.000 0.459 48 L N 0.913 122.154 121.223 0.031 0.000 2.079 48 L HA -0.242 4.091 4.340 -0.012 0.000 0.210 48 L C 2.689 179.582 176.870 0.037 0.000 1.081 48 L CA 1.025 55.888 54.840 0.038 0.000 0.752 48 L CB -0.205 41.870 42.059 0.026 0.000 0.896 48 L HN 0.156 nan 8.230 nan 0.000 0.433 49 Q N 0.227 120.044 119.800 0.027 0.000 2.049 49 Q HA -0.174 4.159 4.340 -0.012 0.000 0.198 49 Q C 1.508 177.525 176.000 0.027 0.000 0.971 49 Q CA 1.537 57.355 55.803 0.025 0.000 0.833 49 Q CB -0.142 28.607 28.738 0.018 0.000 0.896 49 Q HN 0.369 nan 8.270 nan 0.000 0.434 50 D N -0.679 119.736 120.400 0.025 0.000 2.390 50 D HA -0.087 4.546 4.640 -0.012 0.000 0.235 50 D C 1.212 177.529 176.300 0.029 0.000 1.040 50 D CA 0.539 54.553 54.000 0.023 0.000 0.923 50 D CB 0.102 40.914 40.800 0.019 0.000 0.886 50 D HN 0.382 nan 8.370 nan 0.000 0.532 51 M N -0.543 119.080 119.600 0.039 0.000 2.858 51 M HA 0.033 4.506 4.480 -0.012 0.000 0.255 51 M C 1.494 177.830 176.300 0.061 0.000 1.336 51 M CA 0.119 55.451 55.300 0.053 0.000 1.220 51 M CB 0.746 33.390 32.600 0.072 0.000 1.252 51 M HN -0.141 nan 8.290 nan 0.000 0.538 52 I N 0.911 121.517 120.570 0.060 0.000 2.850 52 I HA -0.219 3.944 4.170 -0.012 0.000 0.266 52 I C 0.792 176.937 176.117 0.046 0.000 1.257 52 I CA 1.363 62.699 61.300 0.060 0.000 1.465 52 I CB -1.669 36.360 38.000 0.049 0.000 1.091 52 I HN 0.421 nan 8.210 nan 0.000 0.467 53 N N 0.795 119.517 118.700 0.037 0.000 2.567 53 N HA -0.133 4.600 4.740 -0.012 0.000 0.195 53 N C 1.316 176.842 175.510 0.026 0.000 1.242 53 N CA 0.116 53.182 53.050 0.028 0.000 0.884 53 N CB 0.162 38.662 38.487 0.022 0.000 1.007 53 N HN 0.295 nan 8.380 nan 0.000 0.450 54 E N -0.812 119.408 120.200 0.033 0.000 2.606 54 E HA 0.134 4.477 4.350 -0.012 0.000 0.224 54 E C 0.648 177.271 176.600 0.038 0.000 0.930 54 E CA 0.012 56.429 56.400 0.028 0.000 1.125 54 E CB 0.627 30.340 29.700 0.022 0.000 1.123 54 E HN -0.027 nan 8.360 nan 0.000 0.522 55 V N -0.169 119.777 119.914 0.053 0.000 3.949 55 V HA 0.088 4.201 4.120 -0.012 0.000 0.195 55 V C 0.984 177.112 176.094 0.058 0.000 1.114 55 V CA 0.508 62.848 62.300 0.067 0.000 1.384 55 V CB -0.151 31.734 31.823 0.104 0.000 1.685 55 V HN 0.051 nan 8.190 nan 0.000 0.492 56 D N 1.223 121.659 120.400 0.060 0.000 2.368 56 D HA 0.037 4.669 4.640 -0.012 0.000 0.250 56 D C 1.167 177.489 176.300 0.036 0.000 1.142 56 D CA 0.627 54.656 54.000 0.048 0.000 0.925 56 D CB -0.131 40.697 40.800 0.046 0.000 0.896 56 D HN 0.407 nan 8.370 nan 0.000 0.525 57 A N 0.939 123.780 122.820 0.034 0.000 2.305 57 A HA 0.100 4.412 4.320 -0.012 0.000 0.236 57 A C 0.430 178.028 177.584 0.023 0.000 1.392 57 A CA 0.211 52.263 52.037 0.026 0.000 1.205 57 A CB -0.424 18.590 19.000 0.024 0.000 0.881 57 A HN 0.305 nan 8.150 nan 0.000 0.558 58 D N -3.640 116.774 120.400 0.024 0.000 2.567 58 D HA 0.306 4.939 4.640 -0.012 0.000 0.268 58 D C 0.579 176.891 176.300 0.020 0.000 1.448 58 D CA 0.254 54.266 54.000 0.021 0.000 0.811 58 D CB -0.833 39.981 40.800 0.023 0.000 1.192 58 D HN 0.615 nan 8.370 nan 0.000 0.488 59 G N 0.911 109.724 108.800 0.020 0.000 2.330 59 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.239 59 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.239 59 G C 0.130 175.042 174.900 0.020 0.000 0.818 59 G CA 0.552 45.663 45.100 0.018 0.000 1.189 59 G HN 0.559 nan 8.290 nan 0.000 0.337 60 N N 0.192 118.906 118.700 0.023 0.000 2.268 60 N HA 0.299 5.032 4.740 -0.012 0.000 0.256 60 N C 1.800 177.324 175.510 0.023 0.000 1.090 60 N CA 0.619 53.684 53.050 0.025 0.000 0.806 60 N CB 0.133 38.639 38.487 0.032 0.000 1.644 60 N HN 1.617 nan 8.380 nan 0.000 0.544 61 G N 0.864 109.679 108.800 0.024 0.000 2.175 61 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.244 61 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.244 61 G C -0.003 174.910 174.900 0.022 0.000 0.982 61 G CA 0.726 45.837 45.100 0.019 0.000 0.641 61 G HN 0.603 nan 8.290 nan 0.000 0.527 62 T N -1.870 112.705 114.554 0.036 0.000 2.883 62 T HA 0.761 5.103 4.350 -0.012 0.000 0.296 62 T C -0.575 174.172 174.700 0.080 0.000 1.117 62 T CA -0.292 61.837 62.100 0.048 0.000 1.006 62 T CB 3.039 71.939 68.868 0.053 0.000 1.191 62 T HN 1.309 nan 8.240 nan 0.000 0.508 63 I N 0.618 121.255 120.570 0.112 0.000 2.533 63 I HA 0.437 4.600 4.170 -0.012 0.000 0.290 63 I C -1.389 174.908 176.117 0.299 0.000 1.056 63 I CA -0.782 60.627 61.300 0.183 0.000 1.057 63 I CB 1.765 39.883 38.000 0.197 0.000 1.240 63 I HN 0.657 nan 8.210 nan 0.000 0.423 64 D N 5.983 126.552 120.400 0.282 0.000 2.304 64 D HA 0.058 4.690 4.640 -0.012 0.000 0.247 64 D C 0.563 177.079 176.300 0.360 0.000 1.089 64 D CA -0.106 54.072 54.000 0.296 0.000 0.910 64 D CB 1.496 42.393 40.800 0.162 0.000 1.199 64 D HN 0.524 nan 8.370 nan 0.000 0.426 65 F N 3.354 123.305 119.950 0.002 0.000 2.095 65 F HA -0.083 4.440 4.527 -0.007 0.000 0.298 65 F C -1.099 174.682 175.800 -0.033 0.000 1.104 65 F CA 0.945 58.711 58.000 -0.390 0.000 1.232 65 F CB -1.337 37.205 39.000 -0.764 0.000 0.987 65 F HN 0.310 nan 8.300 nan 0.000 0.475 66 P HA -0.202 nan 4.420 nan 0.000 0.214 66 P C 1.497 178.691 177.300 -0.177 0.000 1.163 66 P CA 2.539 65.478 63.100 -0.268 0.000 0.889 66 P CB -0.153 31.487 31.700 -0.100 0.000 0.790 67 E N -1.367 118.820 120.200 -0.021 0.000 2.038 67 E HA -0.228 4.115 4.350 -0.012 0.000 0.195 67 E C 1.982 178.615 176.600 0.054 0.000 1.000 67 E CA 1.103 57.523 56.400 0.033 0.000 0.803 67 E CB -0.861 28.905 29.700 0.111 0.000 0.750 67 E HN 0.239 nan 8.360 nan 0.000 0.448 68 F N 1.537 121.507 119.950 0.034 0.000 2.069 68 F HA -0.262 4.261 4.527 -0.006 0.000 0.298 68 F C 2.235 178.030 175.800 -0.008 0.000 1.113 68 F CA 1.122 59.201 58.000 0.131 0.000 1.214 68 F CB -0.217 39.062 39.000 0.465 0.000 0.978 68 F HN -0.034 nan 8.300 nan 0.000 0.474 69 L N 0.876 121.822 121.223 -0.462 0.000 2.013 69 L HA -0.234 4.099 4.340 -0.012 0.000 0.212 69 L C 2.774 179.370 176.870 -0.456 0.000 1.073 69 L CA 2.658 57.118 54.840 -0.634 0.000 0.753 69 L CB -1.317 40.214 42.059 -0.882 0.000 0.890 69 L HN 0.538 nan 8.230 nan 0.000 0.432 70 T N -3.464 110.896 114.554 -0.323 0.000 2.674 70 T HA -0.318 4.025 4.350 -0.012 0.000 0.265 70 T C 1.924 176.511 174.700 -0.189 0.000 1.039 70 T CA 1.600 63.568 62.100 -0.221 0.000 1.150 70 T CB -0.734 68.046 68.868 -0.147 0.000 0.864 70 T HN 0.388 nan 8.240 nan 0.000 0.427 71 M N -0.225 119.280 119.600 -0.157 0.000 2.267 71 M HA -0.045 4.428 4.480 -0.012 0.000 0.263 71 M C 2.021 178.236 176.300 -0.142 0.000 1.063 71 M CA 1.504 56.742 55.300 -0.104 0.000 1.090 71 M CB -0.316 32.268 32.600 -0.027 0.000 1.392 71 M HN 0.175 nan 8.290 nan 0.000 0.422 72 M N -0.393 119.042 119.600 -0.275 0.000 2.288 72 M HA 0.026 4.498 4.480 -0.012 0.000 0.266 72 M C 2.210 178.410 176.300 -0.166 0.000 1.072 72 M CA 1.258 56.428 55.300 -0.217 0.000 1.132 72 M CB -1.085 31.307 32.600 -0.347 0.000 1.386 72 M HN 0.441 nan 8.290 nan 0.000 0.432 73 A N 0.223 122.897 122.820 -0.243 0.000 2.259 73 A HA -0.102 4.211 4.320 -0.012 0.000 0.212 73 A C 1.824 179.339 177.584 -0.114 0.000 1.178 73 A CA 0.976 52.890 52.037 -0.207 0.000 0.734 73 A CB -0.607 18.262 19.000 -0.218 0.000 0.774 73 A HN 0.497 nan 8.150 nan 0.000 0.481 74 R N -0.460 119.991 120.500 -0.082 0.000 2.507 74 R HA 0.143 4.476 4.340 -0.012 0.000 0.298 74 R C -0.089 176.200 176.300 -0.018 0.000 0.999 74 R CA 0.512 56.584 56.100 -0.046 0.000 1.082 74 R CB 0.141 30.417 30.300 -0.041 0.000 1.246 74 R HN 0.645 nan 8.270 nan 0.000 0.553 75 K N -1.240 119.158 120.400 -0.003 0.000 3.171 75 K HA 0.166 4.479 4.320 -0.012 0.000 0.146 75 K C -0.098 176.537 176.600 0.058 0.000 1.007 75 K CA -0.323 55.979 56.287 0.025 0.000 1.059 75 K CB 0.368 32.884 32.500 0.028 0.000 0.669 75 K HN -0.055 nan 8.250 nan 0.000 0.379 76 M N 1.144 120.785 119.600 0.069 0.000 2.705 76 M HA 0.251 4.724 4.480 -0.012 0.000 0.387 76 M C -0.342 176.015 176.300 0.095 0.000 1.204 76 M CA 0.033 55.412 55.300 0.131 0.000 0.905 76 M CB 0.654 33.434 32.600 0.300 0.000 1.394 76 M HN 0.049 nan 8.290 nan 0.000 0.515 77 K N 0.504 120.935 120.400 0.051 0.000 2.514 77 K HA 0.156 4.469 4.320 -0.012 0.000 0.207 77 K C 0.907 177.527 176.600 0.033 0.000 1.035 77 K CA 0.165 56.474 56.287 0.036 0.000 1.113 77 K CB 0.495 33.004 32.500 0.015 0.000 0.846 77 K HN 0.338 nan 8.250 nan 0.000 0.491 78 D N -2.356 118.068 120.400 0.039 0.000 2.526 78 D HA -0.032 4.601 4.640 -0.012 0.000 0.293 78 D C -0.190 176.130 176.300 0.033 0.000 1.081 78 D CA 0.026 54.045 54.000 0.031 0.000 0.924 78 D CB -0.176 40.640 40.800 0.026 0.000 1.498 78 D HN -0.131 nan 8.370 nan 0.000 0.497 79 T N 3.142 117.720 114.554 0.040 0.000 2.476 79 T HA 0.087 4.430 4.350 -0.012 0.000 0.236 79 T C -0.061 174.659 174.700 0.033 0.000 1.100 79 T CA 0.775 62.896 62.100 0.036 0.000 1.485 79 T CB -0.564 68.328 68.868 0.040 0.000 1.093 79 T HN 0.374 nan 8.240 nan 0.000 0.495 80 D N 1.589 122.006 120.400 0.027 0.000 2.383 80 D HA 0.328 4.960 4.640 -0.012 0.000 0.248 80 D C 1.116 177.431 176.300 0.024 0.000 1.170 80 D CA -0.843 53.172 54.000 0.025 0.000 0.977 80 D CB 0.662 41.476 40.800 0.022 0.000 1.120 80 D HN 0.108 nan 8.370 nan 0.000 0.481 81 S N -0.749 114.965 115.700 0.023 0.000 2.368 81 S HA -0.222 4.241 4.470 -0.012 0.000 0.225 81 S C 1.593 176.208 174.600 0.026 0.000 1.030 81 S CA 1.186 59.398 58.200 0.021 0.000 0.999 81 S CB -0.508 62.704 63.200 0.020 0.000 0.844 81 S HN 0.704 nan 8.310 nan 0.000 0.459 82 E N 0.989 121.207 120.200 0.030 0.000 2.085 82 E HA -0.235 4.108 4.350 -0.012 0.000 0.194 82 E C 2.140 178.765 176.600 0.042 0.000 0.994 82 E CA 1.063 57.486 56.400 0.039 0.000 0.801 82 E CB -0.101 29.619 29.700 0.032 0.000 0.743 82 E HN 0.354 nan 8.360 nan 0.000 0.453 83 E N 0.776 120.996 120.200 0.032 0.000 2.077 83 E HA -0.222 4.121 4.350 -0.012 0.000 0.193 83 E C 1.802 178.420 176.600 0.030 0.000 0.989 83 E CA 1.395 57.813 56.400 0.031 0.000 0.800 83 E CB -0.004 29.712 29.700 0.026 0.000 0.746 83 E HN 0.423 nan 8.360 nan 0.000 0.452 84 E N 0.032 120.245 120.200 0.022 0.000 2.106 84 E HA -0.131 4.212 4.350 -0.012 0.000 0.192 84 E C 2.212 178.813 176.600 0.000 0.000 0.984 84 E CA 0.540 56.946 56.400 0.009 0.000 0.806 84 E CB 0.041 29.742 29.700 0.002 0.000 0.750 84 E HN 0.251 nan 8.360 nan 0.000 0.458 85 I N 1.062 121.642 120.570 0.015 0.000 2.142 85 I HA -0.243 3.920 4.170 -0.012 0.000 0.240 85 I C 2.586 178.754 176.117 0.084 0.000 1.078 85 I CA 1.337 62.644 61.300 0.012 0.000 1.343 85 I CB -0.886 37.164 38.000 0.083 0.000 1.046 85 I HN 0.078 nan 8.210 nan 0.000 0.405 86 R N 0.863 121.445 120.500 0.137 0.000 2.127 86 R HA -0.181 4.152 4.340 -0.012 0.000 0.238 86 R C 1.950 178.333 176.300 0.138 0.000 1.134 86 R CA 1.286 57.492 56.100 0.176 0.000 0.975 86 R CB 0.036 30.397 30.300 0.102 0.000 0.865 86 R HN 0.238 nan 8.270 nan 0.000 0.447 87 E N -0.060 120.185 120.200 0.074 0.000 2.285 87 E HA -0.054 4.289 4.350 -0.012 0.000 0.194 87 E C 1.586 178.220 176.600 0.057 0.000 0.997 87 E CA 0.998 57.433 56.400 0.058 0.000 0.845 87 E CB 0.157 29.873 29.700 0.027 0.000 0.782 87 E HN 0.493 nan 8.360 nan 0.000 0.491 88 A N -0.126 122.702 122.820 0.014 0.000 1.874 88 A HA -0.012 4.301 4.320 -0.012 0.000 0.214 88 A C 2.052 179.702 177.584 0.110 0.000 1.189 88 A CA 0.497 52.521 52.037 -0.023 0.000 0.615 88 A CB -0.742 18.151 19.000 -0.178 0.000 0.830 88 A HN 0.177 nan 8.150 nan 0.000 0.443 89 F N 0.057 120.095 119.950 0.147 0.000 2.102 89 F HA -0.177 4.343 4.527 -0.012 0.000 0.298 89 F C 2.656 178.585 175.800 0.216 0.000 1.105 89 F CA 1.426 59.509 58.000 0.139 0.000 1.239 89 F CB -0.151 38.847 39.000 -0.002 0.000 0.991 89 F HN 0.097 nan 8.300 nan 0.000 0.474 90 R N -0.051 120.636 120.500 0.311 0.000 2.117 90 R HA -0.173 4.160 4.340 -0.012 0.000 0.243 90 R C 1.977 178.390 176.300 0.187 0.000 1.143 90 R CA 1.365 57.583 56.100 0.197 0.000 0.968 90 R CB -0.847 29.521 30.300 0.114 0.000 0.863 90 R HN 0.161 nan 8.270 nan 0.000 0.444 91 V N 0.464 120.483 119.914 0.174 0.000 2.794 91 V HA -0.230 3.883 4.120 -0.012 0.000 0.260 91 V C 1.273 177.369 176.094 0.004 0.000 1.103 91 V CA 1.595 63.922 62.300 0.044 0.000 1.125 91 V CB -0.456 31.331 31.823 -0.060 0.000 0.702 91 V HN 0.220 nan 8.190 nan 0.000 0.494 92 F N -1.031 118.963 119.950 0.073 0.000 2.749 92 F HA 0.247 4.767 4.527 -0.012 0.000 0.300 92 F C 1.053 176.896 175.800 0.071 0.000 1.103 92 F CA -0.252 57.794 58.000 0.076 0.000 1.342 92 F CB 0.130 39.201 39.000 0.118 0.000 1.098 92 F HN 0.077 nan 8.300 nan 0.000 0.586 93 D N 0.819 121.355 120.400 0.227 0.000 2.524 93 D HA 0.115 4.748 4.640 -0.012 0.000 0.222 93 D C 0.735 177.094 176.300 0.099 0.000 1.142 93 D CA 0.091 54.181 54.000 0.150 0.000 0.973 93 D CB 0.222 41.094 40.800 0.120 0.000 1.025 93 D HN 0.132 nan 8.370 nan 0.000 0.519 94 K N 0.847 121.299 120.400 0.086 0.000 2.525 94 K HA -0.007 4.305 4.320 -0.012 0.000 0.192 94 K C 0.469 177.098 176.600 0.048 0.000 1.029 94 K CA 0.563 56.881 56.287 0.052 0.000 1.029 94 K CB 0.421 32.944 32.500 0.038 0.000 0.814 94 K HN 0.300 nan 8.250 nan 0.000 0.503 95 D N -1.399 119.037 120.400 0.060 0.000 2.540 95 D HA 0.066 4.699 4.640 -0.012 0.000 0.229 95 D C 0.782 177.115 176.300 0.054 0.000 1.250 95 D CA -0.076 53.955 54.000 0.052 0.000 0.817 95 D CB 0.075 40.907 40.800 0.054 0.000 1.060 95 D HN 0.048 nan 8.370 nan 0.000 0.508 96 G N 2.245 111.078 108.800 0.056 0.000 2.321 96 G HA2 -0.426 3.527 3.960 -0.012 0.000 0.287 96 G HA3 -0.426 3.527 3.960 -0.012 0.000 0.287 96 G C 0.663 175.595 174.900 0.054 0.000 1.018 96 G CA 0.856 45.985 45.100 0.049 0.000 0.855 96 G HN 0.701 nan 8.290 nan 0.000 0.507 97 N N -1.214 117.535 118.700 0.082 0.000 2.412 97 N HA 0.343 5.076 4.740 -0.012 0.000 0.184 97 N C 1.780 177.342 175.510 0.086 0.000 1.101 97 N CA 0.627 53.747 53.050 0.117 0.000 0.881 97 N CB 0.095 38.690 38.487 0.180 0.000 0.969 97 N HN 1.284 nan 8.380 nan 0.000 0.459 98 G N -0.908 107.896 108.800 0.007 0.000 2.176 98 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.253 98 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.253 98 G C -0.620 174.080 174.900 -0.333 0.000 0.979 98 G CA 0.212 45.218 45.100 -0.156 0.000 0.641 98 G HN 0.380 nan 8.290 nan 0.000 0.530 99 Y N 0.489 120.793 120.300 0.006 0.000 2.409 99 Y HA 0.720 5.264 4.550 -0.011 0.000 0.339 99 Y C 0.846 176.761 175.900 0.026 0.000 1.033 99 Y CA -0.650 57.448 58.100 -0.004 0.000 1.094 99 Y CB 1.324 39.783 38.460 -0.003 0.000 1.210 99 Y HN 0.436 nan 8.280 nan 0.000 0.456 100 I N -1.311 119.353 120.570 0.157 0.000 3.170 100 I HA 0.733 4.896 4.170 -0.012 0.000 0.312 100 I C -0.529 175.663 176.117 0.126 0.000 1.085 100 I CA -1.079 60.312 61.300 0.152 0.000 0.999 100 I CB 2.188 40.267 38.000 0.133 0.000 1.233 100 I HN 0.451 nan 8.210 nan 0.000 0.467 101 S N 1.708 117.495 115.700 0.145 0.000 2.439 101 S HA 0.544 5.007 4.470 -0.012 0.000 0.282 101 S C 0.936 175.576 174.600 0.067 0.000 1.170 101 S CA 0.019 58.284 58.200 0.109 0.000 1.054 101 S CB 1.089 64.370 63.200 0.134 0.000 0.956 101 S HN 0.862 nan 8.310 nan 0.000 0.490 102 A N 5.680 128.520 122.820 0.034 0.000 1.902 102 A HA 0.107 4.420 4.320 -0.012 0.000 0.217 102 A C 2.389 179.993 177.584 0.034 0.000 1.181 102 A CA 1.792 53.833 52.037 0.006 0.000 0.623 102 A CB -1.379 17.623 19.000 0.002 0.000 0.818 102 A HN 1.244 nan 8.150 nan 0.000 0.443 103 A N -0.006 122.847 122.820 0.054 0.000 1.873 103 A HA -0.239 4.074 4.320 -0.012 0.000 0.218 103 A C 1.947 179.609 177.584 0.130 0.000 1.193 103 A CA 1.806 53.887 52.037 0.074 0.000 0.629 103 A CB -0.659 18.378 19.000 0.061 0.000 0.826 103 A HN 0.644 nan 8.150 nan 0.000 0.447 104 E N -0.869 119.427 120.200 0.161 0.000 2.077 104 E HA -0.188 4.155 4.350 -0.012 0.000 0.193 104 E C 1.997 178.780 176.600 0.305 0.000 0.989 104 E CA 1.225 57.775 56.400 0.249 0.000 0.800 104 E CB -0.302 29.574 29.700 0.294 0.000 0.746 104 E HN 0.515 nan 8.360 nan 0.000 0.452 105 L N 1.470 122.785 121.223 0.153 0.000 2.017 105 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 105 L C 2.330 179.230 176.870 0.051 0.000 1.073 105 L CA 1.732 56.529 54.840 -0.071 0.000 0.745 105 L CB -0.366 41.503 42.059 -0.317 0.000 0.894 105 L HN -0.055 nan 8.230 nan 0.000 0.432 106 R N -0.942 119.599 120.500 0.068 0.000 2.080 106 R HA -0.248 4.085 4.340 -0.012 0.000 0.236 106 R C 2.460 178.843 176.300 0.138 0.000 1.137 106 R CA 1.984 58.132 56.100 0.080 0.000 0.943 106 R CB -1.008 29.333 30.300 0.070 0.000 0.846 106 R HN 0.600 nan 8.270 nan 0.000 0.431 107 H N 0.454 119.558 119.070 0.056 0.000 2.352 107 H HA -0.070 4.479 4.556 -0.012 0.000 0.299 107 H C 2.016 177.380 175.328 0.060 0.000 1.097 107 H CA 2.008 58.086 56.048 0.050 0.000 1.311 107 H CB -0.312 29.478 29.762 0.048 0.000 1.377 107 H HN -0.017 nan 8.280 nan 0.000 0.504 108 V N 0.339 120.225 119.914 -0.048 0.000 2.244 108 V HA -0.255 3.858 4.120 -0.012 0.000 0.244 108 V C 2.588 178.663 176.094 -0.031 0.000 1.042 108 V CA 1.913 64.153 62.300 -0.101 0.000 1.006 108 V CB -0.478 31.393 31.823 0.080 0.000 0.641 108 V HN 0.367 nan 8.190 nan 0.000 0.446 109 M N 0.795 120.419 119.600 0.040 0.000 2.067 109 M HA -0.091 4.381 4.480 -0.012 0.000 0.260 109 M C 2.130 178.438 176.300 0.014 0.000 1.069 109 M CA 2.331 57.642 55.300 0.019 0.000 1.117 109 M CB -1.894 30.714 32.600 0.013 0.000 1.334 109 M HN 0.608 nan 8.290 nan 0.000 0.407 110 T N -2.299 112.277 114.554 0.037 0.000 3.278 110 T HA 0.120 4.463 4.350 -0.012 0.000 0.251 110 T C 0.962 175.700 174.700 0.063 0.000 1.039 110 T CA 0.222 62.347 62.100 0.043 0.000 0.935 110 T CB -0.199 68.696 68.868 0.046 0.000 1.034 110 T HN 0.350 nan 8.240 nan 0.000 0.575 111 N N -0.436 118.298 118.700 0.056 0.000 2.271 111 N HA 0.063 4.796 4.740 -0.012 0.000 0.267 111 N C 1.121 176.641 175.510 0.017 0.000 0.987 111 N CA 0.189 53.291 53.050 0.087 0.000 0.824 111 N CB -0.134 38.520 38.487 0.278 0.000 1.775 111 N HN 0.274 nan 8.380 nan 0.000 0.728 112 L N 1.947 123.128 121.223 -0.070 0.000 2.095 112 L HA 0.363 4.696 4.340 -0.012 0.000 0.204 112 L C 2.033 178.866 176.870 -0.061 0.000 1.080 112 L CA 2.237 57.021 54.840 -0.092 0.000 0.759 112 L CB -1.014 40.946 42.059 -0.164 0.000 0.914 112 L HN 0.277 nan 8.230 nan 0.000 0.439 113 G N -1.311 107.459 108.800 -0.049 0.000 2.625 113 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.214 113 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.214 113 G C 1.318 176.204 174.900 -0.023 0.000 1.132 113 G CA 0.394 45.472 45.100 -0.037 0.000 0.782 113 G HN 0.382 nan 8.290 nan 0.000 0.538 114 E N 0.909 121.102 120.200 -0.012 0.000 2.102 114 E HA 0.019 4.361 4.350 -0.012 0.000 0.190 114 E C 2.038 178.634 176.600 -0.006 0.000 0.971 114 E CA 0.561 56.959 56.400 -0.003 0.000 0.821 114 E CB -0.119 29.588 29.700 0.011 0.000 0.777 114 E HN 0.402 nan 8.360 nan 0.000 0.460 115 K N 0.595 120.990 120.400 -0.008 0.000 2.551 115 K HA 0.176 4.489 4.320 -0.012 0.000 0.192 115 K C 0.468 177.057 176.600 -0.019 0.000 1.027 115 K CA 0.262 56.545 56.287 -0.008 0.000 1.059 115 K CB 0.307 32.806 32.500 -0.002 0.000 0.831 115 K HN -0.011 nan 8.250 nan 0.000 0.508 116 L N -0.321 120.885 121.223 -0.029 0.000 2.415 116 L HA 0.338 4.671 4.340 -0.012 0.000 0.256 116 L C -0.269 176.579 176.870 -0.036 0.000 1.010 116 L CA -1.023 53.794 54.840 -0.039 0.000 0.826 116 L CB 2.349 44.369 42.059 -0.065 0.000 1.405 116 L HN -0.073 nan 8.230 nan 0.000 0.410 117 T N -4.456 110.076 114.554 -0.036 0.000 2.924 117 T HA 0.319 4.662 4.350 -0.012 0.000 0.291 117 T C 0.241 174.919 174.700 -0.038 0.000 1.045 117 T CA -0.646 61.435 62.100 -0.030 0.000 1.015 117 T CB 1.940 70.795 68.868 -0.021 0.000 1.103 117 T HN 0.522 nan 8.240 nan 0.000 0.496 118 D N 0.711 121.092 120.400 -0.033 0.000 2.157 118 D HA -0.177 4.456 4.640 -0.012 0.000 0.191 118 D C 1.787 178.064 176.300 -0.037 0.000 1.004 118 D CA 2.212 56.191 54.000 -0.035 0.000 0.854 118 D CB -0.185 40.601 40.800 -0.024 0.000 0.936 118 D HN 0.891 nan 8.370 nan 0.000 0.446 119 E N 1.160 121.342 120.200 -0.029 0.000 2.058 119 E HA -0.217 4.126 4.350 -0.012 0.000 0.194 119 E C 1.751 178.332 176.600 -0.033 0.000 0.997 119 E CA 1.632 58.015 56.400 -0.027 0.000 0.801 119 E CB -0.223 29.465 29.700 -0.019 0.000 0.746 119 E HN 0.392 nan 8.360 nan 0.000 0.450 120 E N -0.096 120.083 120.200 -0.035 0.000 2.110 120 E HA -0.155 4.188 4.350 -0.012 0.000 0.193 120 E C 2.266 178.829 176.600 -0.062 0.000 0.988 120 E CA 1.401 57.778 56.400 -0.039 0.000 0.804 120 E CB -0.087 29.590 29.700 -0.037 0.000 0.745 120 E HN 0.200 nan 8.360 nan 0.000 0.458 121 V N 2.111 121.974 119.914 -0.084 0.000 2.295 121 V HA -0.240 3.873 4.120 -0.012 0.000 0.246 121 V C 1.720 177.753 176.094 -0.101 0.000 1.049 121 V CA 2.090 64.311 62.300 -0.131 0.000 1.024 121 V CB -0.454 31.293 31.823 -0.127 0.000 0.648 121 V HN 0.142 nan 8.190 nan 0.000 0.447 122 D N -0.494 119.863 120.400 -0.070 0.000 2.178 122 D HA -0.168 4.464 4.640 -0.012 0.000 0.201 122 D C 2.188 178.460 176.300 -0.047 0.000 0.980 122 D CA 1.248 55.209 54.000 -0.066 0.000 0.842 122 D CB -0.135 40.627 40.800 -0.064 0.000 0.948 122 D HN 0.600 nan 8.370 nan 0.000 0.472 123 E N -0.244 119.938 120.200 -0.031 0.000 2.107 123 E HA -0.112 4.231 4.350 -0.012 0.000 0.191 123 E C 1.969 178.584 176.600 0.025 0.000 0.982 123 E CA 0.517 56.911 56.400 -0.010 0.000 0.809 123 E CB 0.068 29.763 29.700 -0.008 0.000 0.756 123 E HN 0.218 nan 8.360 nan 0.000 0.459 124 M N 0.283 119.907 119.600 0.041 0.000 2.099 124 M HA -0.112 4.360 4.480 -0.012 0.000 0.262 124 M C 2.361 178.840 176.300 0.298 0.000 1.067 124 M CA 1.191 56.587 55.300 0.161 0.000 1.124 124 M CB -0.211 32.438 32.600 0.082 0.000 1.353 124 M HN 0.191 nan 8.290 nan 0.000 0.410 125 I N -0.432 120.260 120.570 0.203 0.000 2.226 125 I HA -0.309 3.854 4.170 -0.012 0.000 0.245 125 I C 2.667 178.834 176.117 0.083 0.000 1.100 125 I CA 1.280 62.718 61.300 0.230 0.000 1.374 125 I CB -0.491 37.565 38.000 0.092 0.000 1.057 125 I HN 0.309 nan 8.210 nan 0.000 0.413 126 R N 0.805 121.307 120.500 0.005 0.000 2.091 126 R HA -0.187 4.146 4.340 -0.012 0.000 0.238 126 R C 2.241 178.536 176.300 -0.008 0.000 1.136 126 R CA 1.449 57.526 56.100 -0.038 0.000 0.959 126 R CB 0.008 30.277 30.300 -0.052 0.000 0.856 126 R HN 0.246 nan 8.270 nan 0.000 0.437 127 E N 0.338 120.552 120.200 0.023 0.000 2.150 127 E HA -0.016 4.327 4.350 -0.012 0.000 0.193 127 E C 0.447 177.047 176.600 -0.001 0.000 0.985 127 E CA 0.836 57.245 56.400 0.016 0.000 0.814 127 E CB -0.206 29.512 29.700 0.031 0.000 0.752 127 E HN 0.377 nan 8.360 nan 0.000 0.466 128 A N 1.501 124.324 122.820 0.006 0.000 2.332 128 A HA 0.111 4.424 4.320 -0.012 0.000 0.258 128 A C -0.434 177.107 177.584 -0.072 0.000 1.087 128 A CA -0.386 51.602 52.037 -0.082 0.000 0.802 128 A CB 0.250 19.116 19.000 -0.223 0.000 1.042 128 A HN -0.145 nan 8.150 nan 0.000 0.489 129 D N 1.396 121.734 120.400 -0.104 0.000 2.374 129 D HA 0.343 4.975 4.640 -0.012 0.000 0.240 129 D C -0.271 175.995 176.300 -0.057 0.000 1.229 129 D CA 0.286 54.244 54.000 -0.070 0.000 0.895 129 D CB 0.296 41.051 40.800 -0.075 0.000 1.046 129 D HN 0.215 nan 8.370 nan 0.000 0.498 130 I N 3.180 123.747 120.570 -0.004 0.000 2.304 130 I HA 0.122 4.285 4.170 -0.012 0.000 0.291 130 I C 0.781 176.906 176.117 0.013 0.000 1.018 130 I CA -0.994 60.329 61.300 0.038 0.000 1.260 130 I CB 0.488 38.585 38.000 0.162 0.000 1.390 130 I HN 0.286 nan 8.210 nan 0.000 0.475 131 D N 4.827 125.219 120.400 -0.013 0.000 2.380 131 D HA 0.054 4.687 4.640 -0.012 0.000 0.254 131 D C 1.394 177.677 176.300 -0.029 0.000 1.288 131 D CA -0.340 53.645 54.000 -0.025 0.000 1.008 131 D CB 0.458 41.237 40.800 -0.035 0.000 1.099 131 D HN 0.578 nan 8.370 nan 0.000 0.537 132 G N -1.243 107.535 108.800 -0.036 0.000 2.586 132 G HA2 -0.153 3.799 3.960 -0.012 0.000 0.215 132 G HA3 -0.153 3.799 3.960 -0.012 0.000 0.215 132 G C 0.531 175.388 174.900 -0.072 0.000 1.128 132 G CA 0.264 45.335 45.100 -0.048 0.000 0.774 132 G HN 0.468 nan 8.290 nan 0.000 0.543 133 D N -0.152 120.205 120.400 -0.071 0.000 2.424 133 D HA 0.227 4.860 4.640 -0.012 0.000 0.220 133 D C 1.762 177.985 176.300 -0.129 0.000 1.150 133 D CA 0.484 54.429 54.000 -0.091 0.000 0.831 133 D CB 0.133 40.893 40.800 -0.066 0.000 0.981 133 D HN 0.266 nan 8.370 nan 0.000 0.500 134 G N 1.372 110.083 108.800 -0.149 0.000 2.160 134 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.251 134 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.251 134 G C 0.350 175.204 174.900 -0.078 0.000 1.008 134 G CA 0.065 45.041 45.100 -0.207 0.000 0.724 134 G HN 0.290 nan 8.290 nan 0.000 0.514 135 Q N -0.591 119.183 119.800 -0.043 0.000 2.282 135 Q HA 0.752 5.084 4.340 -0.012 0.000 0.260 135 Q C -0.272 175.720 176.000 -0.013 0.000 0.964 135 Q CA -0.359 55.433 55.803 -0.019 0.000 0.880 135 Q CB 2.195 30.914 28.738 -0.031 0.000 1.286 135 Q HN 0.900 nan 8.270 nan 0.000 0.445 136 V N 3.713 123.623 119.914 -0.008 0.000 2.971 136 V HA 0.559 4.672 4.120 -0.012 0.000 0.309 136 V C -1.449 174.579 176.094 -0.111 0.000 1.130 136 V CA -0.936 61.317 62.300 -0.078 0.000 0.964 136 V CB 2.391 34.151 31.823 -0.104 0.000 1.029 136 V HN 0.930 nan 8.190 nan 0.000 0.427 137 N N 4.169 122.749 118.700 -0.199 0.000 2.442 137 N HA 0.108 4.841 4.740 -0.012 0.000 0.265 137 N C 0.507 175.847 175.510 -0.284 0.000 1.138 137 N CA 0.223 53.121 53.050 -0.253 0.000 0.956 137 N CB 1.080 39.414 38.487 -0.254 0.000 1.067 137 N HN 0.879 nan 8.380 nan 0.000 0.474 138 Y N 2.588 122.838 120.300 -0.083 0.000 2.571 138 Y HA 0.192 4.735 4.550 -0.012 0.000 0.294 138 Y C 1.286 177.193 175.900 0.012 0.000 1.141 138 Y CA 0.471 58.578 58.100 0.012 0.000 1.308 138 Y CB -0.125 38.403 38.460 0.112 0.000 1.002 138 Y HN 0.417 nan 8.280 nan 0.000 0.551 139 E N 1.319 121.449 120.200 -0.117 0.000 2.338 139 E HA -0.140 4.202 4.350 -0.012 0.000 0.197 139 E C 1.573 178.161 176.600 -0.021 0.000 1.007 139 E CA 0.906 57.298 56.400 -0.014 0.000 0.849 139 E CB -0.010 29.604 29.700 -0.142 0.000 0.774 139 E HN 0.768 nan 8.360 nan 0.000 0.506 140 E N -0.413 119.704 120.200 -0.139 0.000 2.046 140 E HA -0.112 4.230 4.350 -0.012 0.000 0.190 140 E C 1.729 178.304 176.600 -0.042 0.000 0.982 140 E CA 0.661 56.959 56.400 -0.169 0.000 0.800 140 E CB -0.075 29.415 29.700 -0.349 0.000 0.756 140 E HN 0.157 nan 8.360 nan 0.000 0.449 141 F N 0.430 120.411 119.950 0.052 0.000 2.102 141 F HA -0.188 4.332 4.527 -0.012 0.000 0.298 141 F C 2.338 178.169 175.800 0.052 0.000 1.105 141 F CA 0.583 58.612 58.000 0.049 0.000 1.239 141 F CB -1.128 37.908 39.000 0.060 0.000 0.991 141 F HN -0.117 nan 8.300 nan 0.000 0.474 142 V N 0.001 120.083 119.914 0.280 0.000 2.278 142 V HA -0.384 3.729 4.120 -0.012 0.000 0.251 142 V C 2.461 178.627 176.094 0.120 0.000 1.062 142 V CA 2.392 64.800 62.300 0.179 0.000 1.038 142 V CB -0.892 31.040 31.823 0.181 0.000 0.646 142 V HN 0.366 nan 8.190 nan 0.000 0.447 143 Q N -0.756 119.101 119.800 0.095 0.000 2.084 143 Q HA -0.208 4.125 4.340 -0.012 0.000 0.202 143 Q C 2.197 178.235 176.000 0.063 0.000 0.978 143 Q CA 1.997 57.836 55.803 0.060 0.000 0.844 143 Q CB -0.169 28.587 28.738 0.031 0.000 0.898 143 Q HN 0.639 nan 8.270 nan 0.000 0.426 144 M N -0.815 118.837 119.600 0.086 0.000 2.279 144 M HA -0.126 4.347 4.480 -0.012 0.000 0.264 144 M C 1.650 177.993 176.300 0.072 0.000 1.062 144 M CA 1.145 56.495 55.300 0.083 0.000 1.099 144 M CB -0.012 32.662 32.600 0.123 0.000 1.394 144 M HN 0.274 nan 8.290 nan 0.000 0.426 145 M N -0.656 118.993 119.600 0.082 0.000 2.494 145 M HA 0.069 4.542 4.480 -0.012 0.000 0.232 145 M C 0.200 176.528 176.300 0.047 0.000 1.137 145 M CA 0.345 55.679 55.300 0.057 0.000 1.012 145 M CB 0.029 32.663 32.600 0.057 0.000 1.567 145 M HN 0.060 nan 8.290 nan 0.000 0.486 146 T N 0.000 114.583 114.554 0.048 0.000 3.816 146 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 146 T CA 0.000 62.123 62.100 0.039 0.000 1.349 146 T CB 0.000 68.893 68.868 0.042 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658