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 3h4w_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATTYGTSTSV GVHNAYEKEK YRYFADALDS GAALLELDLW SNALGRSWRV DATA SEQUENCE SHSNPLGNNS NcEGAANASE LRTKSRDQDF AGcLSDXRAW HDAHPGHRPI DATA SEQUENCE LLKIEXKDGF NAKGGRGPAE FDALIRQKLG DAVYGPGDLT GGHATADEAV DATA SEQUENCE RAGGWPSRAD LAGKFLFELI PGTVEEKNPF DKLWTDVEYA GHLKDLAAQG DATA SEQUENCE KLAQSTAFPA VHGAAPGDPR ERYADPALRP WFVVFDGDAA TYLNGSIDTS DATA SEQUENCE WYDTRHYLLI XTDAHNVPPV IDGTHPTEAE ALARVRQLAA AHASFATADW DATA SEQUENCE YPLPSVLKTV VPRGA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.583 177.584 -0.002 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 25 A CB 0.000 19.001 19.000 0.001 0.000 0.831 26 T N -0.306 114.244 114.554 -0.006 0.000 2.899 26 T HA 0.735 5.087 4.350 0.003 0.000 0.284 26 T C 0.564 175.266 174.700 0.003 0.000 1.004 26 T CA 0.365 62.459 62.100 -0.011 0.000 1.043 26 T CB 1.174 70.023 68.868 -0.033 0.000 1.013 26 T HN 1.927 nan 8.240 nan 0.000 0.518 27 T N -0.464 114.096 114.554 0.010 0.000 2.937 27 T HA 0.343 4.695 4.350 0.003 0.000 0.283 27 T C 0.648 175.372 174.700 0.040 0.000 1.012 27 T CA -0.826 61.306 62.100 0.053 0.000 0.997 27 T CB 0.640 69.558 68.868 0.084 0.000 1.136 27 T HN 0.535 nan 8.240 nan 0.000 0.551 28 Y N 0.959 121.204 120.300 -0.093 0.000 2.483 28 Y HA 0.139 4.690 4.550 0.002 0.000 0.291 28 Y C 2.319 177.965 175.900 -0.423 0.000 1.143 28 Y CA 1.754 59.684 58.100 -0.283 0.000 1.289 28 Y CB -0.599 37.628 38.460 -0.387 0.000 0.983 28 Y HN 0.856 nan 8.280 nan 0.000 0.556 29 G N -2.547 106.165 108.800 -0.148 0.000 3.088 29 G HA2 -0.026 3.936 3.960 0.003 0.000 0.217 29 G HA3 -0.026 3.936 3.960 0.003 0.000 0.217 29 G C 0.996 175.889 174.900 -0.013 0.000 1.159 29 G CA 0.724 45.781 45.100 -0.072 0.000 0.760 29 G HN 0.398 nan 8.290 nan 0.000 0.550 30 T N -1.749 112.775 114.554 -0.050 0.000 3.200 30 T HA 0.412 4.764 4.350 0.003 0.000 0.284 30 T C 0.659 175.307 174.700 -0.086 0.000 1.009 30 T CA 0.283 62.367 62.100 -0.026 0.000 0.907 30 T CB 0.308 69.184 68.868 0.013 0.000 1.120 30 T HN 0.245 nan 8.240 nan 0.000 0.534 31 S N 0.374 115.966 115.700 -0.180 0.000 2.607 31 S HA 0.765 5.237 4.470 0.003 0.000 0.303 31 S C -0.654 173.761 174.600 -0.307 0.000 1.086 31 S CA -0.655 57.417 58.200 -0.214 0.000 0.995 31 S CB 1.879 64.943 63.200 -0.227 0.000 1.084 31 S HN 0.167 nan 8.310 nan 0.000 0.507 32 T N 2.094 116.495 114.554 -0.254 0.000 2.824 32 T HA 0.769 5.120 4.350 0.003 0.000 0.282 32 T C -0.248 174.306 174.700 -0.243 0.000 0.993 32 T CA -0.591 61.342 62.100 -0.278 0.000 0.967 32 T CB 1.338 70.109 68.868 -0.160 0.000 0.960 32 T HN 0.960 nan 8.240 nan 0.000 0.441 33 S N 1.416 116.931 115.700 -0.309 0.000 2.806 33 S HA 0.888 5.360 4.470 0.003 0.000 0.306 33 S C -1.012 173.607 174.600 0.032 0.000 1.167 33 S CA -0.817 57.301 58.200 -0.138 0.000 0.847 33 S CB 1.155 64.256 63.200 -0.164 0.000 1.216 33 S HN 0.446 nan 8.310 nan 0.000 0.532 34 V N 0.292 120.286 119.914 0.133 0.000 2.680 34 V HA 0.852 4.973 4.120 0.003 0.000 0.309 34 V C 0.544 176.746 176.094 0.180 0.000 1.052 34 V CA -0.120 62.284 62.300 0.175 0.000 0.908 34 V CB 1.455 33.396 31.823 0.196 0.000 1.001 34 V HN 1.265 nan 8.190 nan 0.000 0.431 35 G N 1.666 110.542 108.800 0.126 0.000 2.537 35 G HA2 0.683 4.644 3.960 0.003 0.000 0.308 35 G HA3 0.683 4.644 3.960 0.003 0.000 0.308 35 G C -1.557 173.363 174.900 0.033 0.000 1.237 35 G CA -0.681 44.461 45.100 0.071 0.000 0.968 35 G HN 0.558 nan 8.290 nan 0.000 0.481 36 V N 1.068 121.014 119.914 0.055 0.000 2.409 36 V HA 0.280 4.401 4.120 0.003 0.000 0.291 36 V C -0.203 175.947 176.094 0.093 0.000 1.020 36 V CA -0.814 61.536 62.300 0.083 0.000 0.848 36 V CB 1.055 32.989 31.823 0.185 0.000 0.990 36 V HN 0.885 nan 8.190 nan 0.000 0.430 37 H N 5.232 124.291 119.070 -0.018 0.000 2.707 37 H HA 0.255 4.812 4.556 0.003 0.000 0.359 37 H C 0.779 176.115 175.328 0.013 0.000 1.113 37 H CA 0.638 56.687 56.048 0.002 0.000 1.422 37 H CB 0.420 30.173 29.762 -0.014 0.000 1.443 37 H HN 0.708 nan 8.280 nan 0.000 0.591 38 N N 2.045 120.445 118.700 -0.501 0.000 2.705 38 N HA -0.186 4.555 4.740 0.003 0.000 0.255 38 N C 0.215 175.512 175.510 -0.355 0.000 1.008 38 N CA 0.867 53.657 53.050 -0.433 0.000 0.742 38 N CB -1.225 36.990 38.487 -0.455 0.000 0.906 38 N HN 0.731 nan 8.380 nan 0.000 0.541 39 A N -0.464 122.334 122.820 -0.037 0.000 2.206 39 A HA -0.059 4.263 4.320 0.003 0.000 0.211 39 A C 1.424 179.145 177.584 0.229 0.000 1.158 39 A CA 0.997 53.115 52.037 0.135 0.000 0.761 39 A CB -0.564 18.534 19.000 0.163 0.000 0.801 39 A HN 0.628 nan 8.150 nan 0.000 0.473 40 Y N -0.974 119.447 120.300 0.201 0.000 2.490 40 Y HA 0.344 4.896 4.550 0.003 0.000 0.281 40 Y C 0.137 176.100 175.900 0.105 0.000 1.174 40 Y CA -0.668 57.540 58.100 0.180 0.000 1.295 40 Y CB -0.153 38.330 38.460 0.038 0.000 1.062 40 Y HN 0.123 nan 8.280 nan 0.000 0.522 41 E N 2.099 122.031 120.200 -0.448 0.000 2.259 41 E HA 0.053 4.405 4.350 0.003 0.000 0.281 41 E C 0.204 176.698 176.600 -0.176 0.000 1.037 41 E CA -0.147 56.051 56.400 -0.338 0.000 0.854 41 E CB 1.444 30.875 29.700 -0.449 0.000 1.051 41 E HN 0.489 nan 8.360 nan 0.000 0.409 42 K N 2.017 122.350 120.400 -0.111 0.000 2.152 42 K HA -0.211 4.111 4.320 0.003 0.000 0.206 42 K C 1.764 178.256 176.600 -0.181 0.000 1.048 42 K CA 1.179 57.397 56.287 -0.114 0.000 0.933 42 K CB 0.155 32.598 32.500 -0.096 0.000 0.721 42 K HN 0.494 nan 8.250 nan 0.000 0.447 43 E N 1.092 121.162 120.200 -0.217 0.000 2.268 43 E HA -0.168 4.184 4.350 0.003 0.000 0.195 43 E C 1.365 177.654 176.600 -0.518 0.000 0.995 43 E CA 0.977 57.221 56.400 -0.260 0.000 0.836 43 E CB 0.293 29.878 29.700 -0.191 0.000 0.763 43 E HN 0.222 nan 8.360 nan 0.000 0.491 44 K N -0.783 119.201 120.400 -0.694 0.000 2.099 44 K HA 0.011 4.333 4.320 0.003 0.000 0.203 44 K C -0.184 175.714 176.600 -1.169 0.000 1.047 44 K CA 0.636 56.097 56.287 -1.377 0.000 0.963 44 K CB 0.424 32.309 32.500 -1.026 0.000 0.759 44 K HN 0.018 nan 8.250 nan 0.000 0.451 45 Y N 0.288 120.400 120.300 -0.314 0.000 2.331 45 Y HA 0.269 4.820 4.550 0.003 0.000 0.326 45 Y C 0.811 176.646 175.900 -0.108 0.000 1.020 45 Y CA -1.046 56.960 58.100 -0.156 0.000 1.136 45 Y CB 1.512 39.901 38.460 -0.118 0.000 1.157 45 Y HN -0.130 nan 8.280 nan 0.000 0.444 46 R N 1.831 122.362 120.500 0.052 0.000 2.096 46 R HA -0.132 4.210 4.340 0.003 0.000 0.240 46 R C -0.637 175.537 176.300 -0.210 0.000 1.139 46 R CA 1.798 57.847 56.100 -0.085 0.000 0.952 46 R CB 0.075 30.358 30.300 -0.029 0.000 0.854 46 R HN 0.633 nan 8.270 nan 0.000 0.436 47 Y N -2.295 118.070 120.300 0.109 0.000 2.524 47 Y HA 0.164 4.715 4.550 0.003 0.000 0.344 47 Y C 0.329 176.304 175.900 0.125 0.000 1.012 47 Y CA -1.093 57.078 58.100 0.119 0.000 1.068 47 Y CB 1.058 39.576 38.460 0.097 0.000 1.249 47 Y HN -0.125 nan 8.280 nan 0.000 0.468 48 F N 1.534 121.581 119.950 0.161 0.000 2.250 48 F HA -0.177 4.352 4.527 0.003 0.000 0.301 48 F C 2.061 177.809 175.800 -0.087 0.000 1.077 48 F CA 1.642 59.652 58.000 0.016 0.000 1.348 48 F CB -0.385 38.624 39.000 0.014 0.000 1.040 48 F HN 0.627 nan 8.300 nan 0.000 0.509 49 A N -0.153 122.679 122.820 0.020 0.000 1.940 49 A HA -0.228 4.094 4.320 0.003 0.000 0.219 49 A C 2.065 179.514 177.584 -0.225 0.000 1.176 49 A CA 2.089 54.062 52.037 -0.106 0.000 0.631 49 A CB -0.863 18.187 19.000 0.084 0.000 0.814 49 A HN 0.421 nan 8.150 nan 0.000 0.446 50 D N -0.040 120.293 120.400 -0.112 0.000 2.144 50 D HA -0.021 4.621 4.640 0.003 0.000 0.200 50 D C 2.252 178.208 176.300 -0.575 0.000 0.978 50 D CA 1.339 55.269 54.000 -0.116 0.000 0.833 50 D CB -0.361 40.539 40.800 0.167 0.000 0.961 50 D HN 0.451 nan 8.370 nan 0.000 0.470 51 A N 1.026 123.264 122.820 -0.970 0.000 1.902 51 A HA -0.124 4.198 4.320 0.003 0.000 0.217 51 A C 2.398 179.336 177.584 -1.077 0.000 1.181 51 A CA 0.882 52.014 52.037 -1.509 0.000 0.623 51 A CB -0.794 17.454 19.000 -1.252 0.000 0.818 51 A HN 0.177 nan 8.150 nan 0.000 0.443 52 L N -0.600 119.951 121.223 -1.120 0.000 2.083 52 L HA -0.151 4.191 4.340 0.003 0.000 0.209 52 L C 1.408 177.784 176.870 -0.823 0.000 1.083 52 L CA 1.225 55.319 54.840 -1.244 0.000 0.752 52 L CB -0.411 40.481 42.059 -1.946 0.000 0.899 52 L HN 0.269 nan 8.230 nan 0.000 0.433 53 D N -1.003 119.111 120.400 -0.476 0.000 2.349 53 D HA -0.052 4.590 4.640 0.003 0.000 0.224 53 D C 2.188 178.436 176.300 -0.086 0.000 1.029 53 D CA 0.852 54.788 54.000 -0.107 0.000 0.879 53 D CB 0.236 41.062 40.800 0.042 0.000 0.906 53 D HN 0.303 nan 8.370 nan 0.000 0.528 54 S N -0.717 114.861 115.700 -0.205 0.000 2.453 54 S HA 0.038 4.509 4.470 0.003 0.000 0.231 54 S C 1.903 176.504 174.600 0.001 0.000 1.005 54 S CA 1.080 59.242 58.200 -0.064 0.000 0.949 54 S CB 0.039 63.170 63.200 -0.114 0.000 0.774 54 S HN 0.270 nan 8.310 nan 0.000 0.510 55 G N 0.903 109.683 108.800 -0.034 0.000 2.195 55 G HA2 -0.104 3.858 3.960 0.003 0.000 0.246 55 G HA3 -0.104 3.858 3.960 0.003 0.000 0.246 55 G C 0.309 175.225 174.900 0.027 0.000 0.984 55 G CA 0.032 45.146 45.100 0.023 0.000 0.633 55 G HN 1.361 nan 8.290 nan 0.000 0.525 56 A N 0.272 123.090 122.820 -0.002 0.000 2.520 56 A HA 0.695 5.017 4.320 0.003 0.000 0.235 56 A C 1.684 179.293 177.584 0.042 0.000 1.065 56 A CA 1.158 53.215 52.037 0.034 0.000 0.764 56 A CB 0.465 19.474 19.000 0.016 0.000 1.002 56 A HN 1.797 nan 8.150 nan 0.000 0.502 57 A N 1.827 124.715 122.820 0.113 0.000 2.072 57 A HA 0.405 4.726 4.320 0.003 0.000 0.216 57 A C 0.683 178.370 177.584 0.171 0.000 1.156 57 A CA 0.907 53.056 52.037 0.187 0.000 0.701 57 A CB -0.153 19.009 19.000 0.269 0.000 0.816 57 A HN 1.126 nan 8.150 nan 0.000 0.458 58 L N 0.060 121.326 121.223 0.072 0.000 2.438 58 L HA 0.618 4.959 4.340 0.003 0.000 0.270 58 L C -1.924 174.921 176.870 -0.041 0.000 0.972 58 L CA -0.738 54.059 54.840 -0.072 0.000 0.831 58 L CB 1.824 43.726 42.059 -0.261 0.000 1.273 58 L HN 0.130 nan 8.230 nan 0.000 0.405 59 L N 4.660 125.859 121.223 -0.040 0.000 2.356 59 L HA 0.551 4.893 4.340 0.003 0.000 0.277 59 L C -0.482 176.419 176.870 0.051 0.000 0.996 59 L CA -0.533 54.314 54.840 0.011 0.000 0.822 59 L CB 1.850 43.911 42.059 0.004 0.000 1.256 59 L HN 0.580 nan 8.230 nan 0.000 0.413 60 E N 4.472 124.711 120.200 0.066 0.000 2.216 60 E HA 0.573 4.924 4.350 0.003 0.000 0.279 60 E C -1.572 175.109 176.600 0.135 0.000 0.997 60 E CA -0.524 55.906 56.400 0.049 0.000 0.817 60 E CB 1.716 31.424 29.700 0.013 0.000 1.096 60 E HN 0.483 nan 8.360 nan 0.000 0.393 61 L N 3.209 124.471 121.223 0.065 0.000 2.386 61 L HA 0.390 4.732 4.340 0.003 0.000 0.271 61 L C -0.565 176.189 176.870 -0.194 0.000 0.993 61 L CA -1.006 53.832 54.840 -0.003 0.000 0.819 61 L CB 2.028 44.037 42.059 -0.084 0.000 1.294 61 L HN 0.316 nan 8.230 nan 0.000 0.414 62 D N 4.124 124.294 120.400 -0.382 0.000 2.329 62 D HA 0.539 5.181 4.640 0.003 0.000 0.232 62 D C -0.517 175.536 176.300 -0.411 0.000 1.088 62 D CA -0.028 53.744 54.000 -0.380 0.000 0.835 62 D CB 1.972 42.632 40.800 -0.234 0.000 1.078 62 D HN 0.219 nan 8.370 nan 0.000 0.495 63 L N 1.570 122.526 121.223 -0.445 0.000 2.334 63 L HA 0.552 4.894 4.340 0.003 0.000 0.273 63 L C -0.863 175.795 176.870 -0.352 0.000 1.013 63 L CA -1.018 53.644 54.840 -0.297 0.000 0.816 63 L CB 1.656 43.472 42.059 -0.404 0.000 1.278 63 L HN 0.232 nan 8.230 nan 0.000 0.431 64 W N 0.204 121.466 121.300 -0.063 0.000 2.600 64 W HA 0.384 5.046 4.660 0.003 0.000 0.325 64 W C 0.761 177.268 176.519 -0.021 0.000 1.034 64 W CA -0.556 56.752 57.345 -0.061 0.000 1.226 64 W CB 1.852 31.264 29.460 -0.081 0.000 1.379 64 W HN 0.539 nan 8.180 nan 0.000 0.466 65 S N 0.197 115.959 115.700 0.103 0.000 2.526 65 S HA 0.066 4.537 4.470 0.003 0.000 0.220 65 S C 0.495 175.042 174.600 -0.088 0.000 1.017 65 S CA 0.072 58.213 58.200 -0.098 0.000 0.930 65 S CB -0.093 63.089 63.200 -0.031 0.000 0.856 65 S HN 0.543 nan 8.310 nan 0.000 0.497 66 N N 1.601 120.314 118.700 0.021 0.000 2.214 66 N HA 0.509 5.250 4.740 0.003 0.000 0.214 66 N C 0.206 175.725 175.510 0.015 0.000 1.132 66 N CA 0.167 53.222 53.050 0.009 0.000 0.856 66 N CB 0.905 39.408 38.487 0.027 0.000 1.020 66 N HN 0.528 nan 8.380 nan 0.000 0.509 67 A N 0.430 123.261 122.820 0.018 0.000 2.327 67 A HA 0.345 4.667 4.320 0.003 0.000 0.255 67 A C 0.274 177.823 177.584 -0.058 0.000 1.099 67 A CA -0.294 51.723 52.037 -0.033 0.000 0.801 67 A CB 0.265 19.226 19.000 -0.065 0.000 1.062 67 A HN 0.202 nan 8.150 nan 0.000 0.496 68 L N 0.796 121.981 121.223 -0.063 0.000 2.453 68 L HA 0.508 4.850 4.340 0.003 0.000 0.261 68 L C 1.245 178.076 176.870 -0.066 0.000 1.179 68 L CA 0.754 55.557 54.840 -0.061 0.000 0.813 68 L CB -0.161 41.865 42.059 -0.054 0.000 1.110 68 L HN 1.293 nan 8.230 nan 0.000 0.466 69 G N 1.823 110.584 108.800 -0.064 0.000 2.796 69 G HA2 -0.221 3.741 3.960 0.003 0.000 0.226 69 G HA3 -0.221 3.741 3.960 0.003 0.000 0.226 69 G C -0.382 174.470 174.900 -0.080 0.000 1.381 69 G CA -0.606 44.457 45.100 -0.062 0.000 0.867 69 G HN 0.648 nan 8.290 nan 0.000 0.552 70 R N 0.202 120.661 120.500 -0.068 0.000 2.637 70 R HA 0.601 4.943 4.340 0.003 0.000 0.269 70 R C 0.896 177.154 176.300 -0.070 0.000 1.089 70 R CA 0.659 56.712 56.100 -0.079 0.000 1.177 70 R CB 0.883 31.153 30.300 -0.049 0.000 1.091 70 R HN 2.369 nan 8.270 nan 0.000 0.540 71 S N 0.117 115.766 115.700 -0.084 0.000 3.106 71 S HA -0.123 4.349 4.470 0.003 0.000 0.834 71 S C -1.003 173.587 174.600 -0.018 0.000 0.974 71 S CA -0.804 57.404 58.200 0.013 0.000 1.309 71 S CB -0.502 62.734 63.200 0.061 0.000 0.923 71 S HN 0.635 nan 8.310 nan 0.000 0.250 72 W N 3.571 124.933 121.300 0.103 0.000 2.335 72 W HA 0.377 5.039 4.660 0.003 0.000 0.306 72 W C 0.911 177.482 176.519 0.086 0.000 1.216 72 W CA -0.525 56.880 57.345 0.100 0.000 1.237 72 W CB 1.193 30.734 29.460 0.134 0.000 1.243 72 W HN 0.634 nan 8.180 nan 0.000 0.493 73 R N 2.137 122.792 120.500 0.259 0.000 2.539 73 R HA 0.357 4.699 4.340 0.003 0.000 0.275 73 R C -0.509 175.901 176.300 0.184 0.000 1.077 73 R CA -0.750 55.448 56.100 0.164 0.000 1.097 73 R CB 0.650 30.977 30.300 0.046 0.000 1.018 73 R HN 0.127 nan 8.270 nan 0.000 0.483 74 V N 1.234 121.186 119.914 0.064 0.000 2.357 74 V HA 0.460 4.582 4.120 0.003 0.000 0.284 74 V C 0.030 176.072 176.094 -0.087 0.000 1.018 74 V CA -0.356 61.894 62.300 -0.084 0.000 0.841 74 V CB 1.369 33.098 31.823 -0.156 0.000 0.991 74 V HN 0.857 nan 8.190 nan 0.000 0.437 75 S N 1.815 117.483 115.700 -0.053 0.000 2.578 75 S HA 0.362 4.833 4.470 0.003 0.000 0.285 75 S C 0.100 174.922 174.600 0.370 0.000 1.126 75 S CA -0.447 57.828 58.200 0.126 0.000 0.878 75 S CB 1.281 64.455 63.200 -0.044 0.000 1.091 75 S HN 0.926 nan 8.310 nan 0.000 0.450 76 H N 2.859 122.162 119.070 0.389 0.000 2.307 76 H HA 0.343 4.901 4.556 0.003 0.000 0.303 76 H C 0.858 176.410 175.328 0.374 0.000 1.073 76 H CA 2.310 58.595 56.048 0.395 0.000 1.338 76 H CB 0.129 30.061 29.762 0.283 0.000 1.389 76 H HN 0.443 nan 8.280 nan 0.000 0.503 77 S N -0.190 115.717 115.700 0.345 0.000 2.730 77 S HA 0.114 4.586 4.470 0.003 0.000 0.284 77 S C -0.382 174.130 174.600 -0.147 0.000 1.153 77 S CA -0.759 57.559 58.200 0.197 0.000 0.995 77 S CB 1.115 64.413 63.200 0.163 0.000 1.058 77 S HN 0.535 nan 8.310 nan 0.000 0.552 78 N N 3.132 121.660 118.700 -0.287 0.000 2.301 78 N HA 0.017 4.759 4.740 0.003 0.000 0.267 78 N C -2.404 172.705 175.510 -0.668 0.000 1.304 78 N CA -0.638 51.971 53.050 -0.736 0.000 0.851 78 N CB 0.125 38.409 38.487 -0.338 0.000 1.070 78 N HN 0.186 nan 8.380 nan 0.000 0.483 79 P HA 0.107 nan 4.420 nan 0.000 0.275 79 P C -0.790 176.314 177.300 -0.326 0.000 1.227 79 P CA -0.100 62.654 63.100 -0.577 0.000 0.781 79 P CB 0.755 32.069 31.700 -0.644 0.000 0.906 80 L N 2.708 123.808 121.223 -0.206 0.000 2.388 80 L HA 0.469 4.811 4.340 0.003 0.000 0.267 80 L C 0.864 177.674 176.870 -0.100 0.000 0.995 80 L CA 0.141 54.901 54.840 -0.134 0.000 0.864 80 L CB 0.414 42.413 42.059 -0.100 0.000 1.216 80 L HN 0.786 nan 8.230 nan 0.000 0.430 81 G N 4.550 113.295 108.800 -0.092 0.000 2.565 81 G HA2 -0.296 3.665 3.960 0.003 0.000 0.295 81 G HA3 -0.296 3.665 3.960 0.003 0.000 0.295 81 G C -0.248 174.611 174.900 -0.068 0.000 1.165 81 G CA 0.164 45.227 45.100 -0.063 0.000 0.977 81 G HN 0.611 nan 8.290 nan 0.000 0.546 82 N N 0.717 119.392 118.700 -0.041 0.000 2.571 82 N HA 0.537 5.279 4.740 0.003 0.000 0.273 82 N C -1.518 173.990 175.510 -0.004 0.000 1.340 82 N CA -0.642 52.392 53.050 -0.026 0.000 0.789 82 N CB 1.926 40.415 38.487 0.003 0.000 1.514 82 N HN 0.596 nan 8.380 nan 0.000 0.499 83 N N 0.657 119.376 118.700 0.032 0.000 2.653 83 N HA 0.235 4.977 4.740 0.003 0.000 0.261 83 N C -1.825 173.784 175.510 0.164 0.000 1.216 83 N CA -0.207 52.888 53.050 0.075 0.000 0.784 83 N CB 0.495 39.027 38.487 0.076 0.000 1.327 83 N HN 0.653 nan 8.380 nan 0.000 0.539 84 S N 1.768 117.548 115.700 0.134 0.000 2.588 84 S HA 0.384 4.856 4.470 0.003 0.000 0.269 84 S C -0.118 174.554 174.600 0.119 0.000 1.157 84 S CA -0.775 57.545 58.200 0.201 0.000 0.824 84 S CB 0.874 64.154 63.200 0.133 0.000 1.126 84 S HN 0.324 nan 8.310 nan 0.000 0.464 85 N N -0.540 118.252 118.700 0.154 0.000 2.268 85 N HA 0.200 4.942 4.740 0.003 0.000 0.204 85 N C -0.142 175.477 175.510 0.181 0.000 1.124 85 N CA -0.240 52.878 53.050 0.113 0.000 0.838 85 N CB -0.634 37.933 38.487 0.133 0.000 0.994 85 N HN 0.547 nan 8.380 nan 0.000 0.489 86 c N 1.305 119.982 118.600 0.128 0.000 2.536 86 c HA 0.254 4.826 4.570 0.003 0.000 0.396 86 c C 1.667 175.832 174.090 0.125 0.000 1.279 86 c CA -0.621 55.768 56.329 0.100 0.000 2.148 86 c CB 0.564 43.038 42.510 -0.061 0.000 2.584 86 c HN 0.615 nan 8.230 nan 0.000 0.579 87 E N 1.038 121.334 120.200 0.161 0.000 2.572 87 E HA 0.264 4.616 4.350 0.003 0.000 0.220 87 E C 1.111 177.770 176.600 0.099 0.000 0.945 87 E CA 0.601 57.098 56.400 0.161 0.000 1.070 87 E CB 0.141 29.996 29.700 0.259 0.000 1.090 87 E HN 1.017 nan 8.360 nan 0.000 0.506 88 G N 1.772 110.614 108.800 0.070 0.000 2.295 88 G HA2 -0.286 3.676 3.960 0.003 0.000 0.287 88 G HA3 -0.286 3.676 3.960 0.003 0.000 0.287 88 G C 0.394 175.324 174.900 0.050 0.000 1.055 88 G CA 0.165 45.289 45.100 0.040 0.000 0.922 88 G HN 0.670 nan 8.290 nan 0.000 0.503 89 A N -0.434 122.427 122.820 0.068 0.000 2.511 89 A HA 0.700 5.022 4.320 0.003 0.000 0.242 89 A C 1.631 179.249 177.584 0.055 0.000 1.069 89 A CA 1.093 53.168 52.037 0.063 0.000 0.763 89 A CB 0.496 19.542 19.000 0.075 0.000 1.001 89 A HN 1.890 nan 8.150 nan 0.000 0.498 90 A N 2.488 125.334 122.820 0.044 0.000 2.072 90 A HA 0.277 4.599 4.320 0.003 0.000 0.216 90 A C 0.711 178.324 177.584 0.048 0.000 1.156 90 A CA 1.274 53.334 52.037 0.039 0.000 0.701 90 A CB -0.516 18.502 19.000 0.029 0.000 0.816 90 A HN 1.251 nan 8.150 nan 0.000 0.458 91 N N -4.659 114.073 118.700 0.053 0.000 3.116 91 N HA 0.469 5.210 4.740 0.003 0.000 0.244 91 N C 0.250 175.797 175.510 0.061 0.000 1.485 91 N CA -0.019 53.065 53.050 0.056 0.000 0.884 91 N CB 0.511 39.019 38.487 0.035 0.000 1.415 91 N HN 0.011 nan 8.380 nan 0.000 0.524 92 A N 0.052 122.905 122.820 0.055 0.000 1.972 92 A HA -0.111 4.211 4.320 0.003 0.000 0.219 92 A C 1.944 179.546 177.584 0.030 0.000 1.169 92 A CA 2.231 54.303 52.037 0.057 0.000 0.635 92 A CB -1.357 17.652 19.000 0.014 0.000 0.810 92 A HN 0.977 nan 8.150 nan 0.000 0.446 93 S N -0.306 115.401 115.700 0.012 0.000 2.469 93 S HA -0.125 4.347 4.470 0.003 0.000 0.238 93 S C 1.300 175.900 174.600 -0.001 0.000 0.998 93 S CA 1.385 59.585 58.200 0.000 0.000 0.957 93 S CB -0.342 62.856 63.200 -0.002 0.000 0.764 93 S HN 0.676 nan 8.310 nan 0.000 0.514 94 E N 0.265 120.469 120.200 0.007 0.000 2.474 94 E HA 0.273 4.625 4.350 0.003 0.000 0.195 94 E C -0.288 176.294 176.600 -0.030 0.000 1.039 94 E CA -0.295 56.103 56.400 -0.003 0.000 0.881 94 E CB 0.134 29.844 29.700 0.015 0.000 0.970 94 E HN 0.551 nan 8.360 nan 0.000 0.486 95 L N 1.521 122.733 121.223 -0.019 0.000 2.455 95 L HA 0.117 4.459 4.340 0.003 0.000 0.272 95 L C 0.398 177.128 176.870 -0.234 0.000 1.174 95 L CA 0.265 55.069 54.840 -0.059 0.000 0.869 95 L CB 0.158 42.248 42.059 0.051 0.000 1.130 95 L HN 0.159 nan 8.230 nan 0.000 0.474 96 R N 0.702 120.849 120.500 -0.588 0.000 3.322 96 R HA -0.167 4.175 4.340 0.003 0.000 0.266 96 R C 0.491 176.412 176.300 -0.631 0.000 1.072 96 R CA 0.718 56.085 56.100 -1.221 0.000 0.715 96 R CB -2.257 27.680 30.300 -0.605 0.000 1.199 96 R HN 0.950 nan 8.270 nan 0.000 0.421 97 T N -4.534 109.806 114.554 -0.358 0.000 3.029 97 T HA 0.178 4.530 4.350 0.003 0.000 0.256 97 T C 0.519 175.260 174.700 0.069 0.000 0.914 97 T CA -0.302 61.757 62.100 -0.068 0.000 0.880 97 T CB 0.724 69.568 68.868 -0.040 0.000 1.246 97 T HN 0.162 nan 8.240 nan 0.000 0.523 98 K N 2.345 122.820 120.400 0.126 0.000 2.185 98 K HA 0.660 4.982 4.320 0.003 0.000 0.240 98 K C 0.041 176.772 176.600 0.218 0.000 0.983 98 K CA -0.607 55.771 56.287 0.152 0.000 0.873 98 K CB 1.601 34.168 32.500 0.112 0.000 1.118 98 K HN 0.352 nan 8.250 nan 0.000 0.441 99 S N 0.818 116.598 115.700 0.133 0.000 2.568 99 S HA 0.124 4.596 4.470 0.003 0.000 0.282 99 S C 0.264 174.927 174.600 0.106 0.000 1.338 99 S CA -0.291 57.970 58.200 0.102 0.000 1.045 99 S CB 0.776 64.013 63.200 0.062 0.000 0.873 99 S HN 0.510 nan 8.310 nan 0.000 0.516 100 R N 0.325 120.864 120.500 0.064 0.000 2.722 100 R HA 0.404 4.746 4.340 0.003 0.000 0.210 100 R C -0.477 175.848 176.300 0.040 0.000 1.453 100 R CA -0.643 55.490 56.100 0.055 0.000 0.964 100 R CB -0.122 30.170 30.300 -0.013 0.000 2.311 100 R HN 0.667 nan 8.270 nan 0.000 0.517 101 D N 0.848 121.270 120.400 0.036 0.000 2.772 101 D HA -0.139 4.503 4.640 0.003 0.000 0.233 101 D C -0.681 175.638 176.300 0.031 0.000 1.143 101 D CA 1.038 55.057 54.000 0.033 0.000 0.700 101 D CB -0.650 40.161 40.800 0.018 0.000 1.076 101 D HN 0.256 nan 8.370 nan 0.000 0.430 102 Q N 0.570 120.393 119.800 0.038 0.000 2.256 102 Q HA 0.338 4.680 4.340 0.003 0.000 0.232 102 Q C 0.905 176.923 176.000 0.030 0.000 0.965 102 Q CA -0.310 55.512 55.803 0.032 0.000 0.908 102 Q CB 0.955 29.713 28.738 0.033 0.000 1.209 102 Q HN 0.340 nan 8.270 nan 0.000 0.489 103 D N -0.733 119.693 120.400 0.043 0.000 2.425 103 D HA -0.033 4.609 4.640 0.003 0.000 0.274 103 D C 0.793 177.162 176.300 0.114 0.000 1.242 103 D CA -0.470 53.583 54.000 0.088 0.000 1.060 103 D CB 0.066 40.938 40.800 0.119 0.000 1.112 103 D HN 0.356 nan 8.370 nan 0.000 0.561 104 F N 0.486 120.440 119.950 0.007 0.000 2.102 104 F HA -0.053 4.476 4.527 0.003 0.000 0.298 104 F C 2.343 178.091 175.800 -0.087 0.000 1.105 104 F CA 1.838 59.800 58.000 -0.062 0.000 1.239 104 F CB -1.002 37.980 39.000 -0.030 0.000 0.991 104 F HN 0.389 nan 8.300 nan 0.000 0.474 105 A N 0.234 122.984 122.820 -0.116 0.000 1.948 105 A HA -0.124 4.198 4.320 0.003 0.000 0.220 105 A C 2.551 180.026 177.584 -0.182 0.000 1.177 105 A CA 1.861 53.767 52.037 -0.218 0.000 0.636 105 A CB -1.794 17.171 19.000 -0.059 0.000 0.815 105 A HN 0.517 nan 8.150 nan 0.000 0.449 106 G N -0.943 107.802 108.800 -0.092 0.000 2.421 106 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 106 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 106 G C 1.588 176.423 174.900 -0.107 0.000 1.171 106 G CA 1.293 46.355 45.100 -0.063 0.000 0.775 106 G HN 0.542 nan 8.290 nan 0.000 0.543 107 c N 0.363 118.853 118.600 -0.182 0.000 2.429 107 c HA 0.051 4.623 4.570 0.003 0.000 0.277 107 c C 2.897 176.817 174.090 -0.282 0.000 1.262 107 c CA 0.507 56.647 56.329 -0.316 0.000 1.733 107 c CB -1.148 41.105 42.510 -0.429 0.000 2.010 107 c HN 0.415 nan 8.230 nan 0.000 0.483 108 L N 0.656 121.652 121.223 -0.379 0.000 2.083 108 L HA -0.138 4.204 4.340 0.003 0.000 0.209 108 L C 2.674 179.431 176.870 -0.187 0.000 1.083 108 L CA 1.336 55.956 54.840 -0.366 0.000 0.752 108 L CB -0.655 41.065 42.059 -0.565 0.000 0.899 108 L HN 0.313 nan 8.230 nan 0.000 0.433 109 S N -0.781 114.839 115.700 -0.133 0.000 2.368 109 S HA -0.113 4.359 4.470 0.003 0.000 0.225 109 S C 0.688 175.313 174.600 0.041 0.000 1.030 109 S CA 0.686 58.865 58.200 -0.035 0.000 0.999 109 S CB -0.323 62.863 63.200 -0.023 0.000 0.844 109 S HN 0.388 nan 8.310 nan 0.000 0.459 113 A N 0.235 123.209 122.820 0.258 0.000 1.877 113 A HA -0.130 4.192 4.320 0.003 0.000 0.216 113 A C 1.915 179.679 177.584 0.300 0.000 1.186 113 A CA 1.656 53.830 52.037 0.227 0.000 0.620 113 A CB -1.084 18.023 19.000 0.178 0.000 0.822 113 A HN 0.566 nan 8.150 nan 0.000 0.443 114 W N -0.000 121.420 121.300 0.201 0.000 2.381 114 W HA -0.212 4.450 4.660 0.003 0.000 0.301 114 W C 2.162 178.888 176.519 0.345 0.000 1.205 114 W CA 2.078 59.571 57.345 0.246 0.000 1.285 114 W CB -0.460 29.079 29.460 0.131 0.000 1.133 114 W HN 0.640 nan 8.180 nan 0.000 0.521 115 H N 0.236 119.591 119.070 0.475 0.000 2.319 115 H HA -0.204 4.354 4.556 0.003 0.000 0.297 115 H C 1.763 177.179 175.328 0.147 0.000 1.097 115 H CA 2.633 58.886 56.048 0.341 0.000 1.285 115 H CB -0.565 29.568 29.762 0.618 0.000 1.368 115 H HN 0.003 nan 8.280 nan 0.000 0.495 116 D N -0.173 120.274 120.400 0.079 0.000 2.219 116 D HA -0.046 4.596 4.640 0.003 0.000 0.205 116 D C 1.858 178.063 176.300 -0.158 0.000 0.970 116 D CA 1.200 55.162 54.000 -0.063 0.000 0.851 116 D CB -0.360 40.477 40.800 0.062 0.000 0.943 116 D HN 0.596 nan 8.370 nan 0.000 0.488 117 A N -0.321 122.389 122.820 -0.184 0.000 2.218 117 A HA -0.010 4.312 4.320 0.003 0.000 0.209 117 A C 0.086 177.242 177.584 -0.713 0.000 1.168 117 A CA 0.333 52.146 52.037 -0.373 0.000 0.804 117 A CB -0.224 18.570 19.000 -0.344 0.000 0.834 117 A HN 0.178 nan 8.150 nan 0.000 0.482 118 H N -0.400 118.378 119.070 -0.486 0.000 2.379 118 H HA 0.314 4.871 4.556 0.003 0.000 0.229 118 H C -2.940 172.196 175.328 -0.321 0.000 1.423 118 H CA -2.033 53.719 56.048 -0.494 0.000 1.375 118 H CB -0.041 29.154 29.762 -0.946 0.000 1.592 118 H HN 0.145 nan 8.280 nan 0.000 0.507 119 P HA 0.048 nan 4.420 nan 0.000 0.264 119 P C 1.133 178.335 177.300 -0.164 0.000 1.183 119 P CA 1.098 64.072 63.100 -0.211 0.000 0.763 119 P CB 0.709 32.309 31.700 -0.167 0.000 0.807 120 G N 1.818 110.487 108.800 -0.219 0.000 2.160 120 G HA2 -0.240 3.721 3.960 0.003 0.000 0.251 120 G HA3 -0.240 3.721 3.960 0.003 0.000 0.251 120 G C 0.155 174.963 174.900 -0.154 0.000 1.008 120 G CA 0.404 45.393 45.100 -0.184 0.000 0.724 120 G HN 0.962 nan 8.290 nan 0.000 0.514 121 H N -0.371 118.654 119.070 -0.075 0.000 2.822 121 H HA 0.504 5.062 4.556 0.003 0.000 0.373 121 H C 1.114 176.459 175.328 0.028 0.000 1.223 121 H CA 0.021 56.057 56.048 -0.019 0.000 1.436 121 H CB 0.468 30.204 29.762 -0.043 0.000 1.439 121 H HN 0.710 nan 8.280 nan 0.000 0.618 122 R N 1.719 122.379 120.500 0.267 0.000 2.698 122 R HA 0.117 4.458 4.340 0.003 0.000 0.266 122 R C -2.438 174.011 176.300 0.248 0.000 1.026 122 R CA -1.381 54.835 56.100 0.193 0.000 1.102 122 R CB -0.504 29.902 30.300 0.176 0.000 0.978 122 R HN 0.533 nan 8.270 nan 0.000 0.436 123 P HA 0.106 nan 4.420 nan 0.000 0.271 123 P C -0.564 176.849 177.300 0.189 0.000 1.216 123 P CA 0.139 63.303 63.100 0.106 0.000 0.771 123 P CB 0.677 32.392 31.700 0.025 0.000 0.864 124 I N 3.095 123.753 120.570 0.147 0.000 2.466 124 I HA 0.246 4.418 4.170 0.003 0.000 0.289 124 I C -0.076 176.142 176.117 0.167 0.000 1.026 124 I CA -1.164 60.235 61.300 0.165 0.000 1.078 124 I CB 2.053 40.131 38.000 0.131 0.000 1.249 124 I HN 0.160 nan 8.210 nan 0.000 0.429 125 L N 7.710 129.009 121.223 0.126 0.000 2.265 125 L HA 0.410 4.751 4.340 0.003 0.000 0.288 125 L C -0.906 175.903 176.870 -0.102 0.000 1.058 125 L CA -0.207 54.637 54.840 0.007 0.000 0.809 125 L CB 0.670 42.672 42.059 -0.096 0.000 1.179 125 L HN 0.357 nan 8.230 nan 0.000 0.429 126 L N 5.675 126.766 121.223 -0.220 0.000 2.261 126 L HA 0.340 4.682 4.340 0.003 0.000 0.289 126 L C 0.208 177.040 176.870 -0.063 0.000 1.059 126 L CA -0.013 54.715 54.840 -0.186 0.000 0.816 126 L CB 0.612 42.434 42.059 -0.395 0.000 1.191 126 L HN 0.680 nan 8.230 nan 0.000 0.431 127 K N 4.690 125.064 120.400 -0.043 0.000 2.276 127 K HA 0.381 4.703 4.320 0.003 0.000 0.285 127 K C -0.749 175.837 176.600 -0.023 0.000 1.062 127 K CA -0.566 55.701 56.287 -0.032 0.000 0.918 127 K CB 0.804 33.262 32.500 -0.070 0.000 1.055 127 K HN 0.357 nan 8.250 nan 0.000 0.477 128 I N 4.316 124.865 120.570 -0.035 0.000 2.330 128 I HA 0.217 4.388 4.170 0.003 0.000 0.289 128 I C 0.418 176.393 176.117 -0.237 0.000 1.001 128 I CA -0.434 60.784 61.300 -0.137 0.000 1.193 128 I CB 0.972 38.891 38.000 -0.134 0.000 1.345 128 I HN 0.823 nan 8.210 nan 0.000 0.461 132 D N 0.993 121.020 120.400 -0.622 0.000 2.501 132 D HA 0.362 5.003 4.640 0.003 0.000 0.226 132 D C 0.889 177.049 176.300 -0.234 0.000 1.198 132 D CA 0.426 54.236 54.000 -0.316 0.000 0.830 132 D CB 0.307 41.056 40.800 -0.086 0.000 1.014 132 D HN 0.382 nan 8.370 nan 0.000 0.496 133 G N -0.104 108.499 108.800 -0.328 0.000 2.698 133 G HA2 -0.214 3.748 3.960 0.003 0.000 0.233 133 G HA3 -0.214 3.748 3.960 0.003 0.000 0.233 133 G C -0.505 174.234 174.900 -0.268 0.000 1.352 133 G CA -0.534 44.404 45.100 -0.269 0.000 0.879 133 G HN 0.166 nan 8.290 nan 0.000 0.567 134 F N 0.341 120.281 119.950 -0.016 0.000 2.362 134 F HA 0.612 5.140 4.527 0.003 0.000 0.311 134 F C 1.112 176.915 175.800 0.006 0.000 1.161 134 F CA 0.106 58.121 58.000 0.025 0.000 1.085 134 F CB 1.271 40.289 39.000 0.030 0.000 1.311 134 F HN 0.498 nan 8.300 nan 0.000 0.524 135 N N 0.171 119.013 118.700 0.237 0.000 2.711 135 N HA 0.300 5.042 4.740 0.003 0.000 0.263 135 N C 0.268 175.806 175.510 0.046 0.000 1.667 135 N CA 0.118 53.213 53.050 0.074 0.000 0.785 135 N CB 0.589 39.060 38.487 -0.026 0.000 1.231 135 N HN 0.583 nan 8.380 nan 0.000 0.503 136 A N 1.559 124.414 122.820 0.059 0.000 1.917 136 A HA -0.166 4.156 4.320 0.003 0.000 0.219 136 A C 1.914 179.488 177.584 -0.016 0.000 1.182 136 A CA 1.409 53.448 52.037 0.005 0.000 0.633 136 A CB -0.224 18.761 19.000 -0.024 0.000 0.819 136 A HN 0.544 nan 8.150 nan 0.000 0.448 137 K N -1.082 119.308 120.400 -0.015 0.000 2.209 137 K HA -0.077 4.245 4.320 0.003 0.000 0.204 137 K C 1.528 178.105 176.600 -0.038 0.000 1.048 137 K CA 0.922 57.194 56.287 -0.026 0.000 0.940 137 K CB -0.238 32.247 32.500 -0.024 0.000 0.729 137 K HN 0.470 nan 8.250 nan 0.000 0.451 138 G N -0.260 108.510 108.800 -0.050 0.000 3.371 138 G HA2 0.238 4.200 3.960 0.003 0.000 0.248 138 G HA3 0.238 4.200 3.960 0.003 0.000 0.248 138 G C 0.665 175.504 174.900 -0.102 0.000 1.161 138 G CA 0.166 45.220 45.100 -0.076 0.000 0.796 138 G HN 0.318 nan 8.290 nan 0.000 0.539 139 G N 0.312 109.066 108.800 -0.076 0.000 2.143 139 G HA2 -0.266 3.695 3.960 0.003 0.000 0.248 139 G HA3 -0.266 3.695 3.960 0.003 0.000 0.248 139 G C 0.524 175.357 174.900 -0.113 0.000 0.991 139 G CA -0.041 45.014 45.100 -0.074 0.000 0.689 139 G HN 0.558 nan 8.290 nan 0.000 0.522 140 R N 0.155 120.579 120.500 -0.127 0.000 2.782 140 R HA 0.452 4.794 4.340 0.003 0.000 0.293 140 R C 0.956 177.435 176.300 0.299 0.000 1.333 140 R CA 0.121 56.126 56.100 -0.158 0.000 1.479 140 R CB 0.767 30.599 30.300 -0.779 0.000 1.306 140 R HN 0.326 nan 8.270 nan 0.000 0.654 141 G N 0.661 109.595 108.800 0.223 0.000 2.642 141 G HA2 0.262 4.224 3.960 0.003 0.000 0.291 141 G HA3 0.262 4.224 3.960 0.003 0.000 0.291 141 G C -1.888 172.927 174.900 -0.142 0.000 1.345 141 G CA -1.318 43.803 45.100 0.035 0.000 1.043 141 G HN -0.109 nan 8.290 nan 0.000 0.528 142 P HA -0.144 nan 4.420 nan 0.000 0.216 142 P C 2.097 179.113 177.300 -0.474 0.000 1.153 142 P CA 2.435 65.045 63.100 -0.816 0.000 0.858 142 P CB 0.120 31.038 31.700 -1.304 0.000 0.789 143 A N -0.407 122.122 122.820 -0.486 0.000 1.902 143 A HA -0.223 4.099 4.320 0.003 0.000 0.217 143 A C 2.086 179.688 177.584 0.031 0.000 1.181 143 A CA 1.848 53.781 52.037 -0.174 0.000 0.623 143 A CB -1.216 17.728 19.000 -0.093 0.000 0.818 143 A HN 0.132 nan 8.150 nan 0.000 0.443 144 E N -1.128 119.148 120.200 0.128 0.000 2.152 144 E HA -0.058 4.294 4.350 0.003 0.000 0.192 144 E C 1.561 178.386 176.600 0.375 0.000 0.983 144 E CA 0.937 57.502 56.400 0.276 0.000 0.818 144 E CB -0.382 29.526 29.700 0.346 0.000 0.758 144 E HN 0.666 nan 8.360 nan 0.000 0.467 145 F N 1.911 121.990 119.950 0.215 0.000 2.069 145 F HA -0.243 4.286 4.527 0.003 0.000 0.298 145 F C 1.590 177.324 175.800 -0.111 0.000 1.113 145 F CA 1.728 59.663 58.000 -0.109 0.000 1.214 145 F CB -0.124 38.886 39.000 0.017 0.000 0.978 145 F HN -0.072 nan 8.300 nan 0.000 0.474 146 D N 0.508 120.965 120.400 0.095 0.000 2.104 146 D HA -0.202 4.440 4.640 0.003 0.000 0.194 146 D C 2.376 178.611 176.300 -0.108 0.000 0.994 146 D CA 1.648 55.636 54.000 -0.020 0.000 0.830 146 D CB -0.819 40.054 40.800 0.122 0.000 0.959 146 D HN 0.396 nan 8.370 nan 0.000 0.452 147 A N 0.610 123.409 122.820 -0.035 0.000 1.933 147 A HA -0.151 4.171 4.320 0.003 0.000 0.218 147 A C 2.160 179.695 177.584 -0.082 0.000 1.175 147 A CA 1.100 53.117 52.037 -0.034 0.000 0.628 147 A CB -0.663 18.347 19.000 0.017 0.000 0.814 147 A HN 0.257 nan 8.150 nan 0.000 0.444 148 L N -0.070 121.084 121.223 -0.116 0.000 2.027 148 L HA -0.067 4.275 4.340 0.003 0.000 0.206 148 L C 2.200 178.884 176.870 -0.310 0.000 1.074 148 L CA 1.716 56.450 54.840 -0.176 0.000 0.745 148 L CB -0.439 41.519 42.059 -0.168 0.000 0.898 148 L HN 0.427 nan 8.230 nan 0.000 0.433 149 I N -0.795 119.504 120.570 -0.453 0.000 2.226 149 I HA -0.277 3.895 4.170 0.003 0.000 0.245 149 I C 2.627 178.591 176.117 -0.255 0.000 1.100 149 I CA 1.052 62.064 61.300 -0.481 0.000 1.374 149 I CB -0.354 37.203 38.000 -0.738 0.000 1.057 149 I HN 0.261 nan 8.210 nan 0.000 0.413 150 R N 0.234 120.624 120.500 -0.182 0.000 2.091 150 R HA -0.221 4.121 4.340 0.003 0.000 0.238 150 R C 2.335 178.590 176.300 -0.076 0.000 1.136 150 R CA 1.359 57.402 56.100 -0.094 0.000 0.959 150 R CB -0.476 29.786 30.300 -0.064 0.000 0.856 150 R HN 0.444 nan 8.270 nan 0.000 0.437 151 Q N 0.916 120.662 119.800 -0.090 0.000 2.084 151 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 151 Q C 1.619 177.577 176.000 -0.070 0.000 0.978 151 Q CA 1.495 57.258 55.803 -0.066 0.000 0.844 151 Q CB 0.213 28.913 28.738 -0.062 0.000 0.898 151 Q HN 0.152 nan 8.270 nan 0.000 0.426 152 K N -0.173 120.158 120.400 -0.116 0.000 2.137 152 K HA 0.079 4.401 4.320 0.003 0.000 0.202 152 K C 2.093 178.654 176.600 -0.066 0.000 1.052 152 K CA 0.569 56.789 56.287 -0.112 0.000 0.961 152 K CB 0.248 32.626 32.500 -0.203 0.000 0.741 152 K HN 0.260 nan 8.250 nan 0.000 0.452 153 L N -0.878 120.305 121.223 -0.066 0.000 2.642 153 L HA 0.144 4.486 4.340 0.003 0.000 0.233 153 L C 1.448 178.336 176.870 0.029 0.000 1.077 153 L CA 0.330 55.166 54.840 -0.006 0.000 0.879 153 L CB -0.145 41.924 42.059 0.017 0.000 1.151 153 L HN 0.258 nan 8.230 nan 0.000 0.495 154 G N 2.433 111.239 108.800 0.011 0.000 2.702 154 G HA2 -0.489 3.472 3.960 0.003 0.000 0.342 154 G HA3 -0.489 3.472 3.960 0.003 0.000 0.342 154 G C 0.648 175.582 174.900 0.057 0.000 1.258 154 G CA 0.975 46.092 45.100 0.028 0.000 0.990 154 G HN 0.552 nan 8.290 nan 0.000 0.548 155 D N 1.446 121.887 120.400 0.070 0.000 2.378 155 D HA 0.388 5.030 4.640 0.003 0.000 0.227 155 D C 2.038 178.404 176.300 0.111 0.000 1.012 155 D CA 1.698 55.750 54.000 0.088 0.000 0.905 155 D CB -0.601 40.252 40.800 0.088 0.000 0.895 155 D HN 0.963 nan 8.370 nan 0.000 0.532 156 A N 0.098 122.973 122.820 0.092 0.000 2.238 156 A HA 0.263 4.585 4.320 0.003 0.000 0.208 156 A C 0.799 178.517 177.584 0.225 0.000 1.177 156 A CA -0.163 51.916 52.037 0.070 0.000 0.804 156 A CB 0.087 18.966 19.000 -0.200 0.000 0.823 156 A HN 0.148 nan 8.150 nan 0.000 0.482 157 V N -0.307 119.754 119.914 0.245 0.000 2.439 157 V HA 0.225 4.347 4.120 0.003 0.000 0.282 157 V C -0.569 175.717 176.094 0.320 0.000 1.039 157 V CA -0.474 62.026 62.300 0.333 0.000 0.913 157 V CB 0.930 32.928 31.823 0.291 0.000 0.983 157 V HN 0.397 nan 8.190 nan 0.000 0.460 158 Y N 3.816 124.272 120.300 0.260 0.000 2.417 158 Y HA 0.697 5.248 4.550 0.002 0.000 0.336 158 Y C 0.493 176.635 175.900 0.403 0.000 0.961 158 Y CA -0.175 58.084 58.100 0.266 0.000 1.215 158 Y CB 0.998 39.588 38.460 0.218 0.000 1.120 158 Y HN 0.744 nan 8.280 nan 0.000 0.499 159 G N 5.140 113.943 108.800 0.005 0.000 2.932 159 G HA2 0.366 4.328 3.960 0.003 0.000 0.283 159 G HA3 0.366 4.328 3.960 0.003 0.000 0.283 159 G C -2.256 172.486 174.900 -0.263 0.000 1.336 159 G CA -1.912 43.161 45.100 -0.046 0.000 1.056 159 G HN 0.355 nan 8.290 nan 0.000 0.522 160 P HA -0.037 nan 4.420 nan 0.000 0.218 160 P C 1.957 179.205 177.300 -0.087 0.000 1.148 160 P CA 1.648 64.534 63.100 -0.356 0.000 0.822 160 P CB 0.125 31.618 31.700 -0.345 0.000 0.784 161 G N -0.187 108.536 108.800 -0.128 0.000 2.422 161 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 161 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 161 G C 1.241 176.084 174.900 -0.095 0.000 1.146 161 G CA 0.766 45.819 45.100 -0.078 0.000 0.769 161 G HN 0.199 nan 8.290 nan 0.000 0.547 162 D N 0.250 120.514 120.400 -0.227 0.000 2.097 162 D HA -0.082 4.560 4.640 0.003 0.000 0.197 162 D C 2.429 178.590 176.300 -0.232 0.000 0.984 162 D CA 0.660 54.455 54.000 -0.342 0.000 0.826 162 D CB -0.228 40.073 40.800 -0.831 0.000 0.973 162 D HN 0.245 nan 8.370 nan 0.000 0.460 163 L N 1.099 122.192 121.223 -0.217 0.000 2.046 163 L HA -0.117 4.225 4.340 0.003 0.000 0.208 163 L C 2.213 179.102 176.870 0.033 0.000 1.077 163 L CA 1.721 56.581 54.840 0.032 0.000 0.747 163 L CB -0.795 41.311 42.059 0.077 0.000 0.896 163 L HN -0.084 nan 8.230 nan 0.000 0.432 164 T N -0.407 114.183 114.554 0.059 0.000 2.857 164 T HA 0.156 4.508 4.350 0.003 0.000 0.266 164 T C 1.286 176.083 174.700 0.163 0.000 1.048 164 T CA 0.928 63.092 62.100 0.107 0.000 1.139 164 T CB -0.728 68.238 68.868 0.163 0.000 0.874 164 T HN 0.736 nan 8.240 nan 0.000 0.455 165 G N 0.962 109.823 108.800 0.101 0.000 2.651 165 G HA2 -0.283 3.679 3.960 0.003 0.000 0.315 165 G HA3 -0.283 3.679 3.960 0.003 0.000 0.315 165 G C 1.032 175.964 174.900 0.053 0.000 1.258 165 G CA 0.303 45.452 45.100 0.080 0.000 1.002 165 G HN 0.700 nan 8.290 nan 0.000 0.551 166 G N -0.204 108.587 108.800 -0.015 0.000 3.042 166 G HA2 0.374 4.336 3.960 0.003 0.000 0.212 166 G HA3 0.374 4.336 3.960 0.003 0.000 0.212 166 G C 0.645 175.479 174.900 -0.110 0.000 1.166 166 G CA 0.658 45.712 45.100 -0.077 0.000 0.767 166 G HN 0.795 nan 8.290 nan 0.000 0.546 167 H N -0.451 118.623 119.070 0.006 0.000 2.671 167 H HA 0.286 4.843 4.556 0.002 0.000 0.372 167 H C 1.492 176.820 175.328 -0.001 0.000 1.227 167 H CA 0.381 56.424 56.048 -0.008 0.000 1.426 167 H CB 1.481 31.226 29.762 -0.029 0.000 1.480 167 H HN 0.101 nan 8.280 nan 0.000 0.611 168 A N 1.663 124.551 122.820 0.114 0.000 1.968 168 A HA -0.025 4.297 4.320 0.003 0.000 0.217 168 A C 1.032 178.610 177.584 -0.010 0.000 1.169 168 A CA 1.570 53.644 52.037 0.061 0.000 0.638 168 A CB -0.084 18.937 19.000 0.034 0.000 0.812 168 A HN 0.757 nan 8.150 nan 0.000 0.446 169 T N -6.411 108.029 114.554 -0.190 0.000 2.843 169 T HA 0.626 4.978 4.350 0.003 0.000 0.302 169 T C 0.792 175.168 174.700 -0.539 0.000 1.232 169 T CA -0.002 61.653 62.100 -0.743 0.000 1.009 169 T CB 1.337 69.682 68.868 -0.872 0.000 1.254 169 T HN 0.605 nan 8.240 nan 0.000 0.504 170 A N 0.695 123.083 122.820 -0.720 0.000 1.908 170 A HA -0.060 4.262 4.320 0.003 0.000 0.218 170 A C 1.876 179.361 177.584 -0.165 0.000 1.181 170 A CA 2.419 54.336 52.037 -0.200 0.000 0.627 170 A CB -1.354 17.694 19.000 0.080 0.000 0.818 170 A HN 1.017 nan 8.150 nan 0.000 0.445 171 D N -0.700 119.569 120.400 -0.219 0.000 2.097 171 D HA -0.210 4.432 4.640 0.003 0.000 0.195 171 D C 1.972 178.230 176.300 -0.071 0.000 0.989 171 D CA 1.600 55.574 54.000 -0.045 0.000 0.827 171 D CB -0.207 40.570 40.800 -0.038 0.000 0.966 171 D HN 0.613 nan 8.370 nan 0.000 0.456 172 E N -0.359 119.748 120.200 -0.155 0.000 2.058 172 E HA -0.258 4.094 4.350 0.003 0.000 0.194 172 E C 1.987 178.392 176.600 -0.326 0.000 0.997 172 E CA 1.205 57.513 56.400 -0.154 0.000 0.801 172 E CB -0.236 29.410 29.700 -0.090 0.000 0.746 172 E HN 0.338 nan 8.360 nan 0.000 0.450 173 A N 0.747 123.299 122.820 -0.446 0.000 1.877 173 A HA -0.141 4.181 4.320 0.003 0.000 0.216 173 A C 2.420 179.766 177.584 -0.397 0.000 1.186 173 A CA 1.533 53.136 52.037 -0.722 0.000 0.620 173 A CB -0.880 17.898 19.000 -0.370 0.000 0.822 173 A HN 0.293 nan 8.150 nan 0.000 0.443 174 V N -0.123 119.651 119.914 -0.233 0.000 2.453 174 V HA -0.194 3.928 4.120 0.003 0.000 0.247 174 V C 2.603 178.690 176.094 -0.012 0.000 1.048 174 V CA 2.133 64.332 62.300 -0.168 0.000 1.049 174 V CB -0.636 31.134 31.823 -0.090 0.000 0.672 174 V HN 0.588 nan 8.190 nan 0.000 0.457 175 R N -0.141 120.340 120.500 -0.031 0.000 2.075 175 R HA -0.068 4.273 4.340 0.003 0.000 0.232 175 R C 2.351 178.654 176.300 0.005 0.000 1.126 175 R CA 1.489 57.562 56.100 -0.045 0.000 0.963 175 R CB -0.529 29.710 30.300 -0.101 0.000 0.858 175 R HN 0.572 nan 8.270 nan 0.000 0.435 176 A N -0.080 122.698 122.820 -0.070 0.000 1.897 176 A HA 0.005 4.327 4.320 0.003 0.000 0.215 176 A C 2.012 179.587 177.584 -0.015 0.000 1.181 176 A CA 1.648 53.660 52.037 -0.042 0.000 0.620 176 A CB -0.293 18.667 19.000 -0.067 0.000 0.821 176 A HN 0.465 nan 8.150 nan 0.000 0.443 177 G N -2.669 106.090 108.800 -0.068 0.000 3.146 177 G HA2 0.477 4.438 3.960 0.003 0.000 0.238 177 G HA3 0.477 4.438 3.960 0.003 0.000 0.238 177 G C 0.912 175.732 174.900 -0.133 0.000 1.022 177 G CA 0.676 45.738 45.100 -0.063 0.000 0.880 177 G HN 1.585 nan 8.290 nan 0.000 0.533 178 G N -0.632 108.058 108.800 -0.184 0.000 2.697 178 G HA2 -0.204 3.758 3.960 0.003 0.000 0.240 178 G HA3 -0.204 3.758 3.960 0.003 0.000 0.240 178 G C -0.260 174.538 174.900 -0.171 0.000 1.346 178 G CA -0.165 44.776 45.100 -0.265 0.000 0.887 178 G HN 0.379 nan 8.290 nan 0.000 0.569 179 W N 0.393 121.667 121.300 -0.044 0.000 2.415 179 W HA 0.603 5.265 4.660 0.004 0.000 0.355 179 W C -1.567 174.942 176.519 -0.016 0.000 1.161 179 W CA -1.395 55.969 57.345 0.032 0.000 1.315 179 W CB 0.232 29.748 29.460 0.093 0.000 1.261 179 W HN 0.536 nan 8.180 nan 0.000 0.636 180 P HA 0.047 nan 4.420 nan 0.000 0.271 180 P C -0.151 177.192 177.300 0.072 0.000 1.233 180 P CA -0.285 62.856 63.100 0.070 0.000 0.789 180 P CB 0.453 32.120 31.700 -0.054 0.000 0.951 181 S N 1.184 116.905 115.700 0.035 0.000 2.576 181 S HA 0.073 4.544 4.470 0.003 0.000 0.272 181 S C 1.236 175.848 174.600 0.020 0.000 1.352 181 S CA -0.189 58.029 58.200 0.030 0.000 1.021 181 S CB 0.412 63.621 63.200 0.014 0.000 0.887 181 S HN 0.298 nan 8.310 nan 0.000 0.542 182 R N 1.651 122.172 120.500 0.035 0.000 2.105 182 R HA -0.112 4.230 4.340 0.003 0.000 0.239 182 R C 2.643 178.946 176.300 0.005 0.000 1.135 182 R CA 1.425 57.551 56.100 0.043 0.000 0.967 182 R CB -1.103 29.226 30.300 0.047 0.000 0.861 182 R HN 0.850 nan 8.270 nan 0.000 0.442 183 A N 1.529 124.348 122.820 -0.001 0.000 1.908 183 A HA -0.201 4.120 4.320 0.003 0.000 0.218 183 A C 1.638 179.205 177.584 -0.027 0.000 1.181 183 A CA 1.731 53.761 52.037 -0.012 0.000 0.627 183 A CB -0.360 18.636 19.000 -0.007 0.000 0.818 183 A HN 0.202 nan 8.150 nan 0.000 0.445 184 D N -0.450 119.933 120.400 -0.028 0.000 2.264 184 D HA -0.026 4.615 4.640 0.003 0.000 0.208 184 D C 1.337 177.594 176.300 -0.072 0.000 0.966 184 D CA 0.774 54.752 54.000 -0.036 0.000 0.864 184 D CB -0.028 40.759 40.800 -0.023 0.000 0.933 184 D HN 0.439 nan 8.370 nan 0.000 0.499 185 L N 0.751 121.911 121.223 -0.106 0.000 2.629 185 L HA 0.195 4.537 4.340 0.003 0.000 0.230 185 L C 0.865 177.656 176.870 -0.132 0.000 1.151 185 L CA -0.452 54.288 54.840 -0.166 0.000 0.924 185 L CB 0.075 41.969 42.059 -0.274 0.000 1.137 185 L HN -0.177 nan 8.230 nan 0.000 0.457 186 A N 0.155 122.910 122.820 -0.108 0.000 2.565 186 A HA 0.354 4.676 4.320 0.003 0.000 0.237 186 A C 1.485 178.917 177.584 -0.254 0.000 1.053 186 A CA 0.731 52.677 52.037 -0.152 0.000 0.755 186 A CB -0.267 18.667 19.000 -0.110 0.000 0.980 186 A HN 0.607 nan 8.150 nan 0.000 0.506 187 G N 1.237 109.699 108.800 -0.564 0.000 2.143 187 G HA2 -0.194 3.768 3.960 0.003 0.000 0.248 187 G HA3 -0.194 3.768 3.960 0.003 0.000 0.248 187 G C 0.086 174.771 174.900 -0.357 0.000 0.991 187 G CA 0.654 45.279 45.100 -0.792 0.000 0.689 187 G HN 0.746 nan 8.290 nan 0.000 0.522 188 K N -0.608 119.628 120.400 -0.273 0.000 2.203 188 K HA 0.747 5.068 4.320 0.003 0.000 0.251 188 K C -0.601 175.922 176.600 -0.128 0.000 0.944 188 K CA -0.761 55.476 56.287 -0.084 0.000 0.829 188 K CB 1.407 33.903 32.500 -0.006 0.000 1.125 188 K HN 0.037 nan 8.250 nan 0.000 0.430 189 F N 1.371 121.438 119.950 0.195 0.000 2.480 189 F HA 0.470 4.999 4.527 0.003 0.000 0.329 189 F C -0.017 175.846 175.800 0.105 0.000 1.091 189 F CA -0.901 57.154 58.000 0.093 0.000 0.972 189 F CB 1.055 40.070 39.000 0.025 0.000 1.150 189 F HN 0.127 nan 8.300 nan 0.000 0.467 190 L N 2.209 123.549 121.223 0.196 0.000 2.323 190 L HA 0.618 4.960 4.340 0.003 0.000 0.265 190 L C -1.188 175.696 176.870 0.023 0.000 1.012 190 L CA -0.525 54.486 54.840 0.286 0.000 0.820 190 L CB 1.706 43.946 42.059 0.300 0.000 1.334 190 L HN 0.368 nan 8.230 nan 0.000 0.427 191 F N -0.011 120.164 119.950 0.374 0.000 2.540 191 F HA 0.523 5.052 4.527 0.003 0.000 0.317 191 F C -0.014 175.963 175.800 0.295 0.000 1.104 191 F CA -0.564 57.601 58.000 0.274 0.000 0.913 191 F CB 1.968 41.109 39.000 0.235 0.000 1.170 191 F HN 0.395 nan 8.300 nan 0.000 0.450 192 E N 4.086 124.474 120.200 0.313 0.000 2.199 192 E HA 0.591 4.943 4.350 0.003 0.000 0.269 192 E C -1.836 174.817 176.600 0.089 0.000 0.899 192 E CA -0.618 55.909 56.400 0.212 0.000 0.772 192 E CB 1.632 31.394 29.700 0.103 0.000 1.155 192 E HN 0.662 nan 8.360 nan 0.000 0.408 193 L N 5.986 127.218 121.223 0.015 0.000 2.322 193 L HA 0.547 4.888 4.340 0.003 0.000 0.281 193 L C -0.158 176.673 176.870 -0.066 0.000 1.014 193 L CA -0.787 53.978 54.840 -0.126 0.000 0.815 193 L CB 1.391 43.278 42.059 -0.286 0.000 1.247 193 L HN 0.550 nan 8.230 nan 0.000 0.421 194 I N 0.647 121.126 120.570 -0.152 0.000 2.740 194 I HA 0.710 4.881 4.170 0.003 0.000 0.303 194 I C -2.628 173.354 176.117 -0.224 0.000 1.044 194 I CA -2.741 58.464 61.300 -0.158 0.000 1.064 194 I CB 1.929 39.718 38.000 -0.352 0.000 1.249 194 I HN 0.261 nan 8.210 nan 0.000 0.433 195 P HA 0.240 nan 4.420 nan 0.000 0.270 195 P C -0.181 176.910 177.300 -0.349 0.000 1.223 195 P CA -0.040 62.923 63.100 -0.227 0.000 0.785 195 P CB 0.592 32.211 31.700 -0.135 0.000 0.923 196 G N -0.694 107.848 108.800 -0.431 0.000 2.461 196 G HA2 0.401 4.362 3.960 0.003 0.000 0.329 196 G HA3 0.401 4.362 3.960 0.003 0.000 0.329 196 G C 1.004 175.670 174.900 -0.390 0.000 1.170 196 G CA -0.261 44.581 45.100 -0.429 0.000 0.935 196 G HN 0.488 nan 8.290 nan 0.000 0.492 197 T N -1.893 112.476 114.554 -0.308 0.000 2.833 197 T HA -0.159 4.193 4.350 0.003 0.000 0.269 197 T C 2.147 176.721 174.700 -0.210 0.000 1.054 197 T CA 1.635 63.607 62.100 -0.214 0.000 1.135 197 T CB -0.245 68.542 68.868 -0.135 0.000 0.869 197 T HN 0.119 nan 8.240 nan 0.000 0.466 198 V N 1.637 121.402 119.914 -0.248 0.000 2.453 198 V HA -0.063 4.059 4.120 0.003 0.000 0.247 198 V C 2.728 178.715 176.094 -0.177 0.000 1.048 198 V CA 1.852 64.059 62.300 -0.154 0.000 1.049 198 V CB -0.749 31.001 31.823 -0.122 0.000 0.672 198 V HN 0.581 nan 8.190 nan 0.000 0.457 199 E N 0.707 120.721 120.200 -0.311 0.000 2.085 199 E HA -0.275 4.076 4.350 0.003 0.000 0.194 199 E C 2.062 178.365 176.600 -0.495 0.000 0.994 199 E CA 1.664 57.823 56.400 -0.403 0.000 0.801 199 E CB -0.108 29.244 29.700 -0.580 0.000 0.743 199 E HN 0.704 nan 8.360 nan 0.000 0.453 200 E N -0.131 119.736 120.200 -0.554 0.000 2.333 200 E HA -0.134 4.218 4.350 0.003 0.000 0.198 200 E C 1.355 177.945 176.600 -0.016 0.000 1.007 200 E CA 0.699 56.875 56.400 -0.373 0.000 0.845 200 E CB 0.122 29.645 29.700 -0.295 0.000 0.766 200 E HN 0.166 nan 8.360 nan 0.000 0.507 201 K N 0.528 120.912 120.400 -0.027 0.000 2.358 201 K HA 0.060 4.382 4.320 0.003 0.000 0.197 201 K C 0.278 176.933 176.600 0.092 0.000 1.025 201 K CA -0.282 56.031 56.287 0.043 0.000 1.104 201 K CB 0.290 32.803 32.500 0.022 0.000 0.855 201 K HN -0.068 nan 8.250 nan 0.000 0.531 202 N N 2.726 121.501 118.700 0.125 0.000 2.438 202 N HA -0.002 4.740 4.740 0.003 0.000 0.267 202 N C -1.573 174.068 175.510 0.218 0.000 1.222 202 N CA -1.500 51.666 53.050 0.193 0.000 0.930 202 N CB 1.082 39.703 38.487 0.223 0.000 1.083 202 N HN -0.032 nan 8.380 nan 0.000 0.476 203 P HA -0.052 nan 4.420 nan 0.000 0.225 203 P C -0.051 177.217 177.300 -0.054 0.000 1.148 203 P CA 0.940 64.068 63.100 0.047 0.000 0.779 203 P CB 0.131 31.819 31.700 -0.020 0.000 0.780 204 F N 0.526 120.524 119.950 0.080 0.000 2.364 204 F HA 0.272 4.801 4.527 0.003 0.000 0.316 204 F C 1.262 177.120 175.800 0.098 0.000 1.133 204 F CA -0.476 57.568 58.000 0.074 0.000 1.051 204 F CB 0.133 39.173 39.000 0.066 0.000 1.342 204 F HN -0.355 nan 8.300 nan 0.000 0.507 205 D N 0.095 120.667 120.400 0.286 0.000 2.894 205 D HA 0.076 4.717 4.640 0.003 0.000 0.273 205 D C -0.164 176.240 176.300 0.173 0.000 1.328 205 D CA -0.195 53.909 54.000 0.172 0.000 0.845 205 D CB -0.085 40.765 40.800 0.083 0.000 1.072 205 D HN 0.253 nan 8.370 nan 0.000 0.484 206 K N 0.949 121.486 120.400 0.228 0.000 2.448 206 K HA 0.068 4.390 4.320 0.003 0.000 0.278 206 K C 0.189 176.938 176.600 0.248 0.000 1.009 206 K CA -0.310 56.095 56.287 0.196 0.000 0.995 206 K CB 0.628 33.234 32.500 0.176 0.000 0.917 206 K HN 0.125 nan 8.250 nan 0.000 0.481 207 L N 4.476 125.814 121.223 0.193 0.000 2.525 207 L HA -0.056 4.286 4.340 0.003 0.000 0.278 207 L C 0.326 177.432 176.870 0.394 0.000 1.218 207 L CA -0.161 54.806 54.840 0.212 0.000 0.878 207 L CB 0.054 42.204 42.059 0.152 0.000 1.127 207 L HN 0.589 nan 8.230 nan 0.000 0.492 208 W N 2.165 123.542 121.300 0.129 0.000 2.183 208 W HA 0.178 4.839 4.660 0.003 0.000 0.348 208 W C 1.800 178.422 176.519 0.173 0.000 1.257 208 W CA -1.036 56.387 57.345 0.129 0.000 1.324 208 W CB -0.224 29.316 29.460 0.134 0.000 1.144 208 W HN 0.545 nan 8.180 nan 0.000 0.622 209 T N 1.353 116.113 114.554 0.343 0.000 2.680 209 T HA -0.303 4.049 4.350 0.003 0.000 0.268 209 T C 1.257 176.190 174.700 0.389 0.000 1.033 209 T CA 2.340 64.622 62.100 0.304 0.000 1.152 209 T CB -0.299 68.560 68.868 -0.016 0.000 0.859 209 T HN 0.535 nan 8.240 nan 0.000 0.452 210 D N 1.208 121.854 120.400 0.411 0.000 2.077 210 D HA -0.068 4.573 4.640 0.003 0.000 0.196 210 D C 2.127 178.686 176.300 0.433 0.000 0.986 210 D CA 0.913 55.204 54.000 0.485 0.000 0.829 210 D CB -1.109 40.031 40.800 0.566 0.000 0.983 210 D HN 0.325 nan 8.370 nan 0.000 0.453 211 V N 0.835 120.957 119.914 0.347 0.000 2.407 211 V HA -0.217 3.905 4.120 0.003 0.000 0.248 211 V C 2.654 178.831 176.094 0.138 0.000 1.055 211 V CA 2.061 64.478 62.300 0.195 0.000 1.049 211 V CB -0.714 31.211 31.823 0.170 0.000 0.662 211 V HN 0.288 nan 8.190 nan 0.000 0.455 212 E N -0.784 119.529 120.200 0.189 0.000 2.051 212 E HA -0.265 4.087 4.350 0.003 0.000 0.192 212 E C 2.174 178.774 176.600 -0.000 0.000 0.991 212 E CA 1.658 58.114 56.400 0.094 0.000 0.799 212 E CB -0.229 29.564 29.700 0.154 0.000 0.748 212 E HN 0.694 nan 8.360 nan 0.000 0.449 213 Y N 0.209 120.497 120.300 -0.020 0.000 2.263 213 Y HA -0.018 4.534 4.550 0.003 0.000 0.292 213 Y C 2.024 177.843 175.900 -0.135 0.000 1.130 213 Y CA 1.288 59.331 58.100 -0.095 0.000 1.179 213 Y CB -0.210 38.250 38.460 0.001 0.000 0.998 213 Y HN 0.155 nan 8.280 nan 0.000 0.532 214 A N -0.098 122.675 122.820 -0.078 0.000 1.902 214 A HA -0.130 4.191 4.320 0.003 0.000 0.217 214 A C 2.444 179.840 177.584 -0.313 0.000 1.181 214 A CA 1.734 53.581 52.037 -0.316 0.000 0.623 214 A CB -1.628 17.031 19.000 -0.569 0.000 0.818 214 A HN 0.553 nan 8.150 nan 0.000 0.443 215 G N -1.274 107.412 108.800 -0.190 0.000 2.422 215 G HA2 -0.285 3.677 3.960 0.003 0.000 0.218 215 G HA3 -0.285 3.677 3.960 0.003 0.000 0.218 215 G C 1.467 176.200 174.900 -0.278 0.000 1.146 215 G CA 1.428 46.420 45.100 -0.181 0.000 0.769 215 G HN 0.772 nan 8.290 nan 0.000 0.547 216 H N 0.622 119.425 119.070 -0.444 0.000 2.353 216 H HA 0.060 4.618 4.556 0.003 0.000 0.300 216 H C 2.449 177.391 175.328 -0.644 0.000 1.090 216 H CA 1.464 57.186 56.048 -0.543 0.000 1.327 216 H CB -0.293 29.041 29.762 -0.713 0.000 1.383 216 H HN 0.274 nan 8.280 nan 0.000 0.508 217 L N 0.134 120.814 121.223 -0.904 0.000 2.046 217 L HA -0.157 4.185 4.340 0.003 0.000 0.208 217 L C 2.704 178.780 176.870 -1.324 0.000 1.077 217 L CA 1.770 55.929 54.840 -1.136 0.000 0.747 217 L CB -0.503 40.912 42.059 -1.072 0.000 0.896 217 L HN 0.315 nan 8.230 nan 0.000 0.432 218 K N 0.271 119.967 120.400 -1.173 0.000 2.032 218 K HA -0.217 4.105 4.320 0.003 0.000 0.209 218 K C 1.646 177.979 176.600 -0.445 0.000 1.048 218 K CA 1.933 57.754 56.287 -0.778 0.000 0.927 218 K CB 0.009 32.320 32.500 -0.316 0.000 0.712 218 K HN 0.229 nan 8.250 nan 0.000 0.441 219 D N 0.852 121.009 120.400 -0.405 0.000 2.117 219 D HA -0.129 4.513 4.640 0.003 0.000 0.198 219 D C 2.038 178.149 176.300 -0.315 0.000 0.982 219 D CA 0.882 54.713 54.000 -0.281 0.000 0.828 219 D CB -0.130 40.538 40.800 -0.221 0.000 0.967 219 D HN 0.235 nan 8.370 nan 0.000 0.464 220 L N 0.753 121.691 121.223 -0.476 0.000 2.017 220 L HA -0.172 4.170 4.340 0.003 0.000 0.208 220 L C 2.548 179.228 176.870 -0.315 0.000 1.073 220 L CA 1.211 55.795 54.840 -0.425 0.000 0.745 220 L CB -0.463 41.242 42.059 -0.589 0.000 0.894 220 L HN -0.012 nan 8.230 nan 0.000 0.432 221 A N 0.026 122.621 122.820 -0.376 0.000 1.908 221 A HA -0.213 4.109 4.320 0.003 0.000 0.218 221 A C 2.488 180.024 177.584 -0.081 0.000 1.181 221 A CA 1.844 53.770 52.037 -0.184 0.000 0.627 221 A CB -0.724 18.216 19.000 -0.099 0.000 0.818 221 A HN 0.431 nan 8.150 nan 0.000 0.445 222 A N -1.032 121.729 122.820 -0.098 0.000 2.019 222 A HA -0.147 4.175 4.320 0.003 0.000 0.219 222 A C 1.953 179.501 177.584 -0.059 0.000 1.164 222 A CA 1.572 53.578 52.037 -0.050 0.000 0.644 222 A CB -0.373 18.595 19.000 -0.053 0.000 0.805 222 A HN 0.659 nan 8.150 nan 0.000 0.449 223 Q N -1.586 118.159 119.800 -0.092 0.000 2.360 223 Q HA 0.314 4.655 4.340 0.003 0.000 0.202 223 Q C 0.940 176.898 176.000 -0.071 0.000 0.915 223 Q CA 0.322 56.077 55.803 -0.080 0.000 0.943 223 Q CB 0.302 28.981 28.738 -0.098 0.000 1.064 223 Q HN 0.798 nan 8.270 nan 0.000 0.511 224 G N 1.766 110.525 108.800 -0.068 0.000 2.198 224 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 224 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 224 G C 0.322 175.179 174.900 -0.071 0.000 1.025 224 G CA 0.457 45.524 45.100 -0.055 0.000 0.769 224 G HN 0.312 nan 8.290 nan 0.000 0.507 225 K N -0.842 119.492 120.400 -0.110 0.000 2.646 225 K HA 0.361 4.683 4.320 0.003 0.000 0.206 225 K C 1.766 178.267 176.600 -0.165 0.000 1.069 225 K CA -0.489 55.725 56.287 -0.121 0.000 1.067 225 K CB 0.412 32.836 32.500 -0.126 0.000 0.807 225 K HN 0.202 nan 8.250 nan 0.000 0.482 226 L N 1.363 122.487 121.223 -0.164 0.000 2.191 226 L HA -0.112 4.229 4.340 0.003 0.000 0.212 226 L C 2.073 178.855 176.870 -0.147 0.000 1.103 226 L CA 1.561 56.282 54.840 -0.198 0.000 0.769 226 L CB -0.291 41.686 42.059 -0.136 0.000 0.908 226 L HN 0.257 nan 8.230 nan 0.000 0.438 227 A N -0.517 122.243 122.820 -0.099 0.000 2.024 227 A HA -0.259 4.063 4.320 0.003 0.000 0.220 227 A C 2.114 179.653 177.584 -0.075 0.000 1.164 227 A CA 1.666 53.658 52.037 -0.075 0.000 0.643 227 A CB -0.621 18.349 19.000 -0.051 0.000 0.806 227 A HN 0.774 nan 8.150 nan 0.000 0.451 228 Q N 0.480 120.228 119.800 -0.087 0.000 2.425 228 Q HA 0.071 4.413 4.340 0.003 0.000 0.204 228 Q C 0.744 176.713 176.000 -0.051 0.000 0.933 228 Q CA 0.546 56.311 55.803 -0.063 0.000 0.939 228 Q CB -0.421 28.284 28.738 -0.056 0.000 1.044 228 Q HN 0.597 nan 8.270 nan 0.000 0.513 229 S N 0.696 116.342 115.700 -0.090 0.000 2.593 229 S HA 0.201 4.672 4.470 0.003 0.000 0.269 229 S C 0.757 175.355 174.600 -0.003 0.000 1.334 229 S CA 0.178 58.352 58.200 -0.043 0.000 1.015 229 S CB 1.394 64.499 63.200 -0.159 0.000 0.912 229 S HN 0.391 nan 8.310 nan 0.000 0.541 230 T N -2.631 111.977 114.554 0.091 0.000 3.041 230 T HA 0.583 4.935 4.350 0.003 0.000 0.276 230 T C 0.122 174.890 174.700 0.113 0.000 0.948 230 T CA 0.173 62.299 62.100 0.044 0.000 0.885 230 T CB 0.014 68.820 68.868 -0.103 0.000 1.175 230 T HN 1.209 nan 8.240 nan 0.000 0.529 231 A N 0.713 123.608 122.820 0.125 0.000 2.539 231 A HA 0.763 5.085 4.320 0.003 0.000 0.296 231 A C -1.695 175.863 177.584 -0.043 0.000 1.073 231 A CA -0.886 51.221 52.037 0.117 0.000 0.700 231 A CB 1.077 20.096 19.000 0.032 0.000 1.296 231 A HN 0.290 nan 8.150 nan 0.000 0.405 232 F N 2.468 122.553 119.950 0.225 0.000 2.385 232 F HA 0.432 4.960 4.527 0.002 0.000 0.360 232 F C -1.895 173.978 175.800 0.121 0.000 1.122 232 F CA -2.020 56.119 58.000 0.230 0.000 1.090 232 F CB 1.671 40.869 39.000 0.330 0.000 1.150 232 F HN 0.277 nan 8.300 nan 0.000 0.472 233 P HA 0.260 nan 4.420 nan 0.000 0.276 233 P C -0.981 176.528 177.300 0.348 0.000 1.230 233 P CA -0.130 63.084 63.100 0.191 0.000 0.776 233 P CB 1.430 33.197 31.700 0.111 0.000 0.888 234 A N 3.386 126.407 122.820 0.336 0.000 2.320 234 A HA 0.529 4.851 4.320 0.003 0.000 0.334 234 A C -0.372 177.390 177.584 0.297 0.000 1.147 234 A CA -0.766 51.440 52.037 0.282 0.000 0.820 234 A CB 1.020 20.134 19.000 0.190 0.000 1.218 234 A HN 0.339 nan 8.150 nan 0.000 0.482 235 V N 2.715 122.676 119.914 0.079 0.000 2.389 235 V HA 0.194 4.316 4.120 0.003 0.000 0.264 235 V C -0.031 176.230 176.094 0.280 0.000 1.049 235 V CA -0.084 62.278 62.300 0.102 0.000 0.932 235 V CB 0.095 31.933 31.823 0.024 0.000 1.011 235 V HN 0.886 nan 8.190 nan 0.000 0.475 236 H N 3.492 122.663 119.070 0.167 0.000 2.488 236 H HA 0.654 5.212 4.556 0.003 0.000 0.322 236 H C 0.233 175.635 175.328 0.124 0.000 1.078 236 H CA 0.349 56.485 56.048 0.147 0.000 1.260 236 H CB 1.165 30.994 29.762 0.111 0.000 1.425 236 H HN 1.007 nan 8.280 nan 0.000 0.471 237 G N 3.212 111.879 108.800 -0.222 0.000 3.353 237 G HA2 0.311 4.272 3.960 0.003 0.000 0.682 237 G HA3 0.311 4.272 3.960 0.003 0.000 0.682 237 G C -0.440 174.399 174.900 -0.101 0.000 1.192 237 G CA -0.563 44.387 45.100 -0.251 0.000 1.111 237 G HN 0.868 nan 8.290 nan 0.000 0.493 238 A N 1.090 123.772 122.820 -0.230 0.000 2.546 238 A HA 0.856 5.178 4.320 0.003 0.000 0.243 238 A C 0.982 178.462 177.584 -0.174 0.000 1.063 238 A CA 1.493 53.308 52.037 -0.369 0.000 0.757 238 A CB 0.633 19.021 19.000 -1.019 0.000 0.991 238 A HN 2.573 nan 8.150 nan 0.000 0.503 239 A N 3.975 126.782 122.820 -0.020 0.000 2.594 239 A HA 0.865 5.187 4.320 0.003 0.000 0.295 239 A C -2.986 174.606 177.584 0.013 0.000 1.071 239 A CA -1.357 50.667 52.037 -0.021 0.000 0.685 239 A CB 1.215 20.201 19.000 -0.023 0.000 1.285 239 A HN 0.663 nan 8.150 nan 0.000 0.405 240 P HA 0.503 nan 4.420 nan 0.000 0.276 240 P C 0.863 178.040 177.300 -0.205 0.000 1.261 240 P CA 1.268 64.316 63.100 -0.086 0.000 0.800 240 P CB 0.752 32.403 31.700 -0.081 0.000 1.066 241 G N 0.819 109.420 108.800 -0.331 0.000 2.564 241 G HA2 -0.234 3.728 3.960 0.003 0.000 0.273 241 G HA3 -0.234 3.728 3.960 0.003 0.000 0.273 241 G C -0.561 173.817 174.900 -0.871 0.000 1.242 241 G CA 0.320 45.107 45.100 -0.523 0.000 0.951 241 G HN 0.735 nan 8.290 nan 0.000 0.564 242 D N 1.471 121.463 120.400 -0.680 0.000 2.380 242 D HA 0.507 5.149 4.640 0.003 0.000 0.230 242 D C -0.938 175.245 176.300 -0.194 0.000 1.154 242 D CA -1.938 51.698 54.000 -0.607 0.000 0.859 242 D CB 1.176 41.888 40.800 -0.146 0.000 1.045 242 D HN 0.004 nan 8.370 nan 0.000 0.495 243 P HA -0.043 nan 4.420 nan 0.000 0.222 243 P C 0.927 178.252 177.300 0.040 0.000 1.147 243 P CA 0.772 63.912 63.100 0.067 0.000 0.790 243 P CB 0.267 32.153 31.700 0.311 0.000 0.780 244 R N -0.259 120.358 120.500 0.194 0.000 2.280 244 R HA -0.038 4.303 4.340 0.003 0.000 0.207 244 R C 1.653 178.013 176.300 0.100 0.000 1.043 244 R CA 0.552 56.773 56.100 0.201 0.000 1.006 244 R CB -0.444 30.091 30.300 0.393 0.000 0.885 244 R HN 0.241 nan 8.270 nan 0.000 0.467 245 E N 1.117 121.330 120.200 0.022 0.000 2.401 245 E HA -0.196 4.156 4.350 0.003 0.000 0.199 245 E C 1.736 178.282 176.600 -0.090 0.000 1.023 245 E CA 0.830 57.226 56.400 -0.006 0.000 0.859 245 E CB -0.048 29.636 29.700 -0.027 0.000 0.780 245 E HN 0.511 nan 8.360 nan 0.000 0.523 246 R N -0.093 120.259 120.500 -0.246 0.000 2.189 246 R HA -0.092 4.250 4.340 0.003 0.000 0.223 246 R C 0.168 176.254 176.300 -0.356 0.000 1.092 246 R CA 0.595 56.481 56.100 -0.356 0.000 0.989 246 R CB -0.389 29.602 30.300 -0.515 0.000 0.876 246 R HN -0.002 nan 8.270 nan 0.000 0.457 247 Y N 0.742 121.031 120.300 -0.018 0.000 2.365 247 Y HA 0.386 4.937 4.550 0.002 0.000 0.340 247 Y C 1.332 177.250 175.900 0.029 0.000 1.016 247 Y CA -0.662 57.444 58.100 0.010 0.000 1.196 247 Y CB 1.396 39.890 38.460 0.057 0.000 1.167 247 Y HN 0.028 nan 8.280 nan 0.000 0.509 248 A N 1.621 124.534 122.820 0.155 0.000 1.972 248 A HA -0.155 4.167 4.320 0.003 0.000 0.219 248 A C 0.793 178.444 177.584 0.112 0.000 1.169 248 A CA 1.358 53.452 52.037 0.095 0.000 0.635 248 A CB -0.294 18.740 19.000 0.057 0.000 0.810 248 A HN 0.682 nan 8.150 nan 0.000 0.446 249 D N -0.727 119.761 120.400 0.146 0.000 2.380 249 D HA 0.303 4.945 4.640 0.003 0.000 0.230 249 D C -1.822 174.571 176.300 0.156 0.000 1.154 249 D CA -2.373 51.703 54.000 0.128 0.000 0.859 249 D CB 1.189 42.056 40.800 0.113 0.000 1.045 249 D HN 0.031 nan 8.370 nan 0.000 0.495 250 P HA -0.079 nan 4.420 nan 0.000 0.222 250 P C 0.945 178.333 177.300 0.146 0.000 1.147 250 P CA 0.710 63.894 63.100 0.140 0.000 0.790 250 P CB 0.180 31.942 31.700 0.103 0.000 0.780 251 A N -0.601 122.301 122.820 0.136 0.000 2.067 251 A HA -0.085 4.237 4.320 0.003 0.000 0.219 251 A C 2.133 179.848 177.584 0.219 0.000 1.158 251 A CA 1.029 53.156 52.037 0.150 0.000 0.661 251 A CB -1.388 17.686 19.000 0.124 0.000 0.801 251 A HN 0.165 nan 8.150 nan 0.000 0.452 252 L N -1.421 119.932 121.223 0.217 0.000 2.270 252 L HA -0.049 4.293 4.340 0.003 0.000 0.210 252 L C 2.663 179.737 176.870 0.339 0.000 1.104 252 L CA 0.533 55.528 54.840 0.259 0.000 0.804 252 L CB -0.381 41.782 42.059 0.174 0.000 0.937 252 L HN 0.344 nan 8.230 nan 0.000 0.450 253 R N 0.613 121.306 120.500 0.322 0.000 2.091 253 R HA -0.129 4.213 4.340 0.003 0.000 0.238 253 R C -0.732 175.748 176.300 0.300 0.000 1.136 253 R CA 1.303 57.645 56.100 0.404 0.000 0.959 253 R CB -1.387 29.103 30.300 0.318 0.000 0.856 253 R HN 0.356 nan 8.270 nan 0.000 0.437 254 P HA -0.097 nan 4.420 nan 0.000 0.249 254 P C -0.145 176.895 177.300 -0.434 0.000 1.241 254 P CA 0.728 63.722 63.100 -0.176 0.000 0.781 254 P CB -0.188 31.326 31.700 -0.310 0.000 1.088 255 W N -1.151 120.146 121.300 -0.005 0.000 3.278 255 W HA 0.272 4.935 4.660 0.005 0.000 0.308 255 W C 0.113 176.479 176.519 -0.255 0.000 1.253 255 W CA -0.471 56.780 57.345 -0.157 0.000 1.759 255 W CB -0.091 29.201 29.460 -0.280 0.000 1.093 255 W HN -0.229 nan 8.180 nan 0.000 0.648 256 F N 1.136 121.168 119.950 0.137 0.000 2.361 256 F HA 0.273 4.801 4.527 0.002 0.000 0.364 256 F C 0.844 176.576 175.800 -0.112 0.000 1.117 256 F CA -1.040 56.970 58.000 0.016 0.000 1.071 256 F CB 0.932 39.898 39.000 -0.056 0.000 1.188 256 F HN -0.250 nan 8.300 nan 0.000 0.464 257 V N 0.844 120.841 119.914 0.138 0.000 3.252 257 V HA 0.446 4.568 4.120 0.003 0.000 0.320 257 V C -0.465 175.802 176.094 0.288 0.000 1.459 257 V CA -0.302 62.082 62.300 0.139 0.000 1.095 257 V CB -0.166 31.858 31.823 0.335 0.000 0.997 257 V HN 0.299 nan 8.190 nan 0.000 0.469 258 V N 1.023 120.966 119.914 0.048 0.000 2.735 258 V HA 0.716 4.838 4.120 0.003 0.000 0.310 258 V C -0.983 175.002 176.094 -0.181 0.000 1.061 258 V CA -0.474 61.925 62.300 0.164 0.000 0.913 258 V CB 2.086 34.055 31.823 0.244 0.000 1.005 258 V HN 0.303 nan 8.190 nan 0.000 0.428 259 F N 1.695 121.830 119.950 0.308 0.000 2.578 259 F HA 0.641 5.170 4.527 0.003 0.000 0.311 259 F C -0.343 175.590 175.800 0.223 0.000 1.094 259 F CA -0.557 57.620 58.000 0.294 0.000 0.923 259 F CB 2.225 41.431 39.000 0.344 0.000 1.230 259 F HN 0.418 nan 8.300 nan 0.000 0.450 260 D N 1.332 121.989 120.400 0.429 0.000 2.736 260 D HA 0.574 5.216 4.640 0.003 0.000 0.243 260 D C -0.792 175.751 176.300 0.405 0.000 1.304 260 D CA -0.000 54.221 54.000 0.368 0.000 0.934 260 D CB 2.053 43.036 40.800 0.305 0.000 1.382 260 D HN 0.806 nan 8.370 nan 0.000 0.571 261 G N 2.010 111.055 108.800 0.409 0.000 2.608 261 G HA2 0.320 4.282 3.960 0.003 0.000 0.291 261 G HA3 0.320 4.282 3.960 0.003 0.000 0.291 261 G C -1.338 173.635 174.900 0.123 0.000 1.425 261 G CA -0.805 44.403 45.100 0.180 0.000 0.787 261 G HN 0.379 nan 8.290 nan 0.000 0.484 262 D N 0.067 120.385 120.400 -0.136 0.000 2.417 262 D HA 0.458 5.099 4.640 0.003 0.000 0.250 262 D C 1.442 177.723 176.300 -0.032 0.000 1.166 262 D CA 0.702 54.646 54.000 -0.092 0.000 0.881 262 D CB 1.448 42.159 40.800 -0.149 0.000 1.164 262 D HN 0.544 nan 8.370 nan 0.000 0.467 263 A N 4.263 127.127 122.820 0.073 0.000 1.883 263 A HA -0.115 4.207 4.320 0.003 0.000 0.217 263 A C 2.182 179.815 177.584 0.081 0.000 1.186 263 A CA 1.969 54.091 52.037 0.142 0.000 0.624 263 A CB -1.103 17.945 19.000 0.081 0.000 0.822 263 A HN 0.723 nan 8.150 nan 0.000 0.444 264 A N -1.115 121.704 122.820 -0.001 0.000 1.940 264 A HA -0.104 4.217 4.320 0.003 0.000 0.219 264 A C 2.301 179.873 177.584 -0.020 0.000 1.176 264 A CA 2.379 54.408 52.037 -0.012 0.000 0.631 264 A CB -1.305 17.668 19.000 -0.045 0.000 0.814 264 A HN 0.461 nan 8.150 nan 0.000 0.446 265 T N -1.208 113.297 114.554 -0.081 0.000 2.746 265 T HA -0.150 4.202 4.350 0.003 0.000 0.267 265 T C 1.688 176.328 174.700 -0.100 0.000 1.039 265 T CA 1.699 63.716 62.100 -0.138 0.000 1.142 265 T CB -0.465 68.249 68.868 -0.257 0.000 0.866 265 T HN 0.522 nan 8.240 nan 0.000 0.444 266 Y N 0.583 120.882 120.300 -0.002 0.000 2.333 266 Y HA 0.041 4.593 4.550 0.003 0.000 0.290 266 Y C 1.684 177.599 175.900 0.026 0.000 1.144 266 Y CA 0.341 58.449 58.100 0.013 0.000 1.228 266 Y CB -0.317 38.145 38.460 0.004 0.000 0.985 266 Y HN 0.136 nan 8.280 nan 0.000 0.542 267 L N 0.190 121.505 121.223 0.154 0.000 2.667 267 L HA 0.081 4.423 4.340 0.003 0.000 0.232 267 L C 1.408 178.314 176.870 0.060 0.000 1.138 267 L CA 0.300 55.201 54.840 0.102 0.000 0.921 267 L CB -0.548 41.560 42.059 0.080 0.000 1.180 267 L HN 0.261 nan 8.230 nan 0.000 0.487 268 N N -0.664 118.062 118.700 0.042 0.000 2.398 268 N HA 0.101 4.843 4.740 0.003 0.000 0.188 268 N C 1.352 176.874 175.510 0.019 0.000 1.122 268 N CA 0.813 53.874 53.050 0.018 0.000 0.866 268 N CB 0.279 38.762 38.487 -0.007 0.000 0.970 268 N HN 0.174 nan 8.380 nan 0.000 0.462 269 G N -0.675 108.147 108.800 0.036 0.000 2.213 269 G HA2 -0.333 3.629 3.960 0.003 0.000 0.226 269 G HA3 -0.333 3.629 3.960 0.003 0.000 0.226 269 G C 0.996 175.912 174.900 0.027 0.000 0.992 269 G CA 0.531 45.651 45.100 0.032 0.000 0.632 269 G HN 0.735 nan 8.290 nan 0.000 0.511 270 S N -0.496 115.217 115.700 0.021 0.000 2.528 270 S HA 0.548 5.019 4.470 0.003 0.000 0.219 270 S C 0.770 175.380 174.600 0.016 0.000 0.985 270 S CA 0.588 58.791 58.200 0.005 0.000 0.914 270 S CB 0.221 63.412 63.200 -0.015 0.000 0.776 270 S HN 0.616 nan 8.310 nan 0.000 0.526 271 I N 1.811 122.417 120.570 0.060 0.000 2.498 271 I HA 0.328 4.499 4.170 0.003 0.000 0.290 271 I C -1.248 174.947 176.117 0.129 0.000 1.032 271 I CA -0.783 60.579 61.300 0.103 0.000 1.073 271 I CB 2.007 40.133 38.000 0.209 0.000 1.251 271 I HN -0.065 nan 8.210 nan 0.000 0.426 272 D N 4.256 124.709 120.400 0.089 0.000 2.422 272 D HA 0.072 4.713 4.640 0.003 0.000 0.227 272 D C 1.258 177.670 176.300 0.186 0.000 1.190 272 D CA -0.189 53.869 54.000 0.096 0.000 0.905 272 D CB 0.945 41.760 40.800 0.026 0.000 1.034 272 D HN 0.666 nan 8.370 nan 0.000 0.507 273 T N -0.398 114.295 114.554 0.232 0.000 3.085 273 T HA -0.135 4.217 4.350 0.003 0.000 0.263 273 T C 1.836 176.620 174.700 0.141 0.000 1.127 273 T CA 0.815 63.105 62.100 0.317 0.000 1.103 273 T CB -0.236 68.760 68.868 0.214 0.000 0.921 273 T HN 0.263 nan 8.240 nan 0.000 0.510 274 S N -0.122 115.499 115.700 -0.132 0.000 2.419 274 S HA -0.144 4.328 4.470 0.003 0.000 0.233 274 S C 1.663 176.111 174.600 -0.254 0.000 1.016 274 S CA 0.500 58.337 58.200 -0.604 0.000 0.974 274 S CB -1.121 61.844 63.200 -0.392 0.000 0.786 274 S HN 0.772 nan 8.310 nan 0.000 0.492 275 W N 1.844 122.980 121.300 -0.274 0.000 2.321 275 W HA -0.186 4.475 4.660 0.003 0.000 0.306 275 W C 1.643 177.912 176.519 -0.418 0.000 1.217 275 W CA 1.640 58.774 57.345 -0.352 0.000 1.257 275 W CB -0.582 28.628 29.460 -0.416 0.000 1.145 275 W HN 0.358 nan 8.180 nan 0.000 0.509 276 Y N -0.081 120.180 120.300 -0.065 0.000 2.200 276 Y HA -0.225 4.327 4.550 0.004 0.000 0.290 276 Y C 2.468 178.191 175.900 -0.294 0.000 1.137 276 Y CA 1.817 59.806 58.100 -0.184 0.000 1.163 276 Y CB -1.077 37.400 38.460 0.028 0.000 0.988 276 Y HN -0.072 nan 8.280 nan 0.000 0.518 277 D N -0.532 119.812 120.400 -0.093 0.000 2.117 277 D HA -0.126 4.516 4.640 0.003 0.000 0.198 277 D C 1.981 178.114 176.300 -0.279 0.000 0.982 277 D CA 1.646 55.587 54.000 -0.097 0.000 0.828 277 D CB -0.202 40.580 40.800 -0.031 0.000 0.967 277 D HN 0.219 nan 8.370 nan 0.000 0.464 278 T N 0.119 114.437 114.554 -0.394 0.000 2.759 278 T HA -0.121 4.230 4.350 0.003 0.000 0.269 278 T C 1.858 176.082 174.700 -0.793 0.000 1.042 278 T CA 1.071 62.884 62.100 -0.478 0.000 1.140 278 T CB -0.047 68.589 68.868 -0.388 0.000 0.864 278 T HN 0.187 nan 8.240 nan 0.000 0.455 279 R N -0.596 119.341 120.500 -0.937 0.000 2.317 279 R HA 0.206 4.547 4.340 0.003 0.000 0.208 279 R C 0.038 175.789 176.300 -0.915 0.000 0.914 279 R CA 0.045 55.462 56.100 -1.138 0.000 1.060 279 R CB 0.009 29.261 30.300 -1.746 0.000 1.015 279 R HN 0.598 nan 8.270 nan 0.000 0.498 280 H N -2.807 116.066 119.070 -0.329 0.000 2.936 280 H HA -0.180 4.377 4.556 0.002 0.000 0.276 280 H C -0.829 174.695 175.328 0.326 0.000 1.216 280 H CA 0.101 56.170 56.048 0.034 0.000 1.132 280 H CB -1.964 27.864 29.762 0.109 0.000 1.303 280 H HN 0.132 nan 8.280 nan 0.000 0.370 281 Y N 0.620 121.100 120.300 0.301 0.000 2.336 281 Y HA 0.257 4.809 4.550 0.003 0.000 0.331 281 Y C 1.230 177.382 175.900 0.419 0.000 1.211 281 Y CA -0.902 57.477 58.100 0.465 0.000 1.346 281 Y CB 0.474 39.245 38.460 0.517 0.000 1.271 281 Y HN 0.107 nan 8.280 nan 0.000 0.538 282 L N 4.211 125.791 121.223 0.595 0.000 2.331 282 L HA 0.249 4.591 4.340 0.003 0.000 0.278 282 L C -0.540 176.555 176.870 0.375 0.000 1.106 282 L CA -0.557 54.471 54.840 0.315 0.000 0.824 282 L CB 0.565 42.740 42.059 0.193 0.000 1.142 282 L HN 0.387 nan 8.230 nan 0.000 0.443 283 L N 4.937 126.278 121.223 0.197 0.000 2.345 283 L HA 0.529 4.870 4.340 0.003 0.000 0.274 283 L C -0.410 176.517 176.870 0.094 0.000 0.999 283 L CA -0.038 54.833 54.840 0.051 0.000 0.849 283 L CB 1.046 42.954 42.059 -0.252 0.000 1.220 283 L HN 0.337 nan 8.230 nan 0.000 0.422 287 D N -0.003 120.358 120.400 -0.064 0.000 2.697 287 D HA -0.212 4.430 4.640 0.003 0.000 0.235 287 D C 1.431 177.652 176.300 -0.132 0.000 1.167 287 D CA 0.990 54.939 54.000 -0.084 0.000 0.656 287 D CB -1.120 39.575 40.800 -0.176 0.000 1.025 287 D HN 1.058 nan 8.370 nan 0.000 0.419 288 A N 0.748 123.548 122.820 -0.033 0.000 2.032 288 A HA -0.265 4.057 4.320 0.003 0.000 0.221 288 A C 1.910 179.571 177.584 0.127 0.000 1.165 288 A CA 1.881 53.934 52.037 0.026 0.000 0.645 288 A CB -0.605 18.399 19.000 0.007 0.000 0.807 288 A HN 0.713 nan 8.150 nan 0.000 0.453 289 H N -1.078 118.043 119.070 0.085 0.000 2.495 289 H HA 0.038 4.596 4.556 0.003 0.000 0.287 289 H C 1.198 176.600 175.328 0.123 0.000 1.033 289 H CA 1.255 57.436 56.048 0.222 0.000 1.307 289 H CB -0.772 29.148 29.762 0.263 0.000 1.401 289 H HN 0.643 nan 8.280 nan 0.000 0.555 290 N N 0.697 119.134 118.700 -0.439 0.000 2.467 290 N HA 0.047 4.789 4.740 0.003 0.000 0.184 290 N C -0.175 175.276 175.510 -0.100 0.000 1.106 290 N CA -0.177 52.702 53.050 -0.285 0.000 0.892 290 N CB 0.559 38.830 38.487 -0.359 0.000 0.969 290 N HN -0.010 nan 8.380 nan 0.000 0.454 291 V N 3.573 123.463 119.914 -0.041 0.000 2.599 291 V HA 0.055 4.177 4.120 0.003 0.000 0.300 291 V C -1.892 174.213 176.094 0.018 0.000 1.034 291 V CA -1.048 61.256 62.300 0.005 0.000 1.115 291 V CB 0.441 32.288 31.823 0.041 0.000 0.934 291 V HN 0.075 nan 8.190 nan 0.000 0.485 292 P HA 0.265 nan 4.420 nan 0.000 0.275 292 P C -2.499 174.815 177.300 0.023 0.000 1.227 292 P CA -1.462 61.648 63.100 0.016 0.000 0.781 292 P CB -0.055 31.650 31.700 0.009 0.000 0.906 293 P HA 0.074 nan 4.420 nan 0.000 0.280 293 P C -0.114 177.210 177.300 0.039 0.000 1.244 293 P CA -0.300 62.815 63.100 0.025 0.000 0.784 293 P CB 0.441 32.154 31.700 0.021 0.000 0.913 294 V N 2.678 122.616 119.914 0.040 0.000 2.901 294 V HA 0.220 4.341 4.120 0.003 0.000 0.307 294 V C 0.561 176.711 176.094 0.093 0.000 1.084 294 V CA -0.064 62.274 62.300 0.064 0.000 1.184 294 V CB -0.589 31.268 31.823 0.056 0.000 0.941 294 V HN 0.550 nan 8.190 nan 0.000 0.493 295 I N -0.465 120.197 120.570 0.154 0.000 3.206 295 I HA 0.715 4.886 4.170 0.003 0.000 0.313 295 I C -0.254 176.008 176.117 0.240 0.000 1.103 295 I CA -1.048 60.346 61.300 0.156 0.000 0.985 295 I CB 1.864 39.939 38.000 0.125 0.000 1.240 295 I HN 0.598 nan 8.210 nan 0.000 0.464 296 D N 1.353 121.857 120.400 0.173 0.000 2.414 296 D HA 0.286 4.928 4.640 0.003 0.000 0.242 296 D C 1.239 177.673 176.300 0.224 0.000 1.129 296 D CA 0.728 54.829 54.000 0.168 0.000 0.885 296 D CB 1.624 42.487 40.800 0.104 0.000 1.198 296 D HN 0.774 nan 8.370 nan 0.000 0.437 297 G N 1.589 110.352 108.800 -0.061 0.000 2.572 297 G HA2 -0.113 3.849 3.960 0.003 0.000 0.216 297 G HA3 -0.113 3.849 3.960 0.003 0.000 0.216 297 G C 1.034 175.848 174.900 -0.143 0.000 1.133 297 G CA 0.707 45.438 45.100 -0.614 0.000 0.791 297 G HN 0.555 nan 8.290 nan 0.000 0.538 298 T N -1.397 113.159 114.554 0.003 0.000 3.125 298 T HA 0.168 4.520 4.350 0.003 0.000 0.252 298 T C 0.777 175.285 174.700 -0.320 0.000 0.981 298 T CA 0.057 62.067 62.100 -0.150 0.000 1.069 298 T CB 0.240 68.940 68.868 -0.280 0.000 1.091 298 T HN 0.245 nan 8.240 nan 0.000 0.460 299 H N 1.964 121.006 119.070 -0.047 0.000 2.534 299 H HA 0.315 4.872 4.556 0.003 0.000 0.250 299 H C -2.470 172.784 175.328 -0.123 0.000 1.256 299 H CA -1.476 54.502 56.048 -0.116 0.000 1.000 299 H CB 0.321 30.018 29.762 -0.107 0.000 1.801 299 H HN 0.372 nan 8.280 nan 0.000 0.569 300 P HA 0.011 nan 4.420 nan 0.000 0.275 300 P C 0.614 177.800 177.300 -0.190 0.000 1.266 300 P CA -0.188 62.815 63.100 -0.161 0.000 0.793 300 P CB 0.947 32.459 31.700 -0.314 0.000 1.074 301 T N -3.427 111.034 114.554 -0.154 0.000 2.860 301 T HA 0.043 4.395 4.350 0.003 0.000 0.299 301 T C 1.256 175.832 174.700 -0.206 0.000 1.045 301 T CA -0.292 61.724 62.100 -0.141 0.000 1.071 301 T CB 0.582 69.392 68.868 -0.096 0.000 0.985 301 T HN 0.578 nan 8.240 nan 0.000 0.537 302 E N 1.308 121.409 120.200 -0.165 0.000 2.070 302 E HA -0.229 4.123 4.350 0.003 0.000 0.197 302 E C 2.297 178.798 176.600 -0.165 0.000 1.004 302 E CA 1.391 57.688 56.400 -0.172 0.000 0.805 302 E CB -0.608 29.028 29.700 -0.107 0.000 0.744 302 E HN 0.851 nan 8.360 nan 0.000 0.451 303 A N 0.854 123.601 122.820 -0.121 0.000 1.902 303 A HA -0.234 4.088 4.320 0.003 0.000 0.217 303 A C 1.942 179.458 177.584 -0.114 0.000 1.181 303 A CA 1.738 53.717 52.037 -0.097 0.000 0.623 303 A CB -0.528 18.431 19.000 -0.068 0.000 0.818 303 A HN 0.359 nan 8.150 nan 0.000 0.443 304 E N -0.356 119.762 120.200 -0.137 0.000 2.051 304 E HA -0.114 4.237 4.350 0.003 0.000 0.192 304 E C 2.340 178.819 176.600 -0.202 0.000 0.991 304 E CA 1.035 57.355 56.400 -0.135 0.000 0.799 304 E CB -0.277 29.347 29.700 -0.126 0.000 0.748 304 E HN 0.621 nan 8.360 nan 0.000 0.449 305 A N 0.975 123.567 122.820 -0.380 0.000 1.898 305 A HA -0.134 4.188 4.320 0.003 0.000 0.216 305 A C 2.183 179.593 177.584 -0.290 0.000 1.181 305 A CA 0.960 52.612 52.037 -0.641 0.000 0.620 305 A CB -0.598 17.709 19.000 -1.154 0.000 0.819 305 A HN 0.122 nan 8.150 nan 0.000 0.442 306 L N -0.711 120.398 121.223 -0.190 0.000 2.046 306 L HA -0.199 4.143 4.340 0.003 0.000 0.208 306 L C 3.089 179.934 176.870 -0.042 0.000 1.077 306 L CA 1.054 55.846 54.840 -0.082 0.000 0.747 306 L CB -0.553 41.464 42.059 -0.070 0.000 0.896 306 L HN 0.439 nan 8.230 nan 0.000 0.432 307 A N 0.037 122.826 122.820 -0.051 0.000 1.933 307 A HA -0.250 4.072 4.320 0.003 0.000 0.218 307 A C 2.348 179.936 177.584 0.007 0.000 1.175 307 A CA 1.798 53.821 52.037 -0.022 0.000 0.628 307 A CB -0.454 18.530 19.000 -0.026 0.000 0.814 307 A HN 0.270 nan 8.150 nan 0.000 0.444 308 R N -0.005 120.510 120.500 0.024 0.000 2.081 308 R HA -0.065 4.277 4.340 0.003 0.000 0.235 308 R C 1.844 178.218 176.300 0.123 0.000 1.131 308 R CA 2.024 58.184 56.100 0.100 0.000 0.960 308 R CB -1.217 29.200 30.300 0.195 0.000 0.856 308 R HN 0.261 nan 8.270 nan 0.000 0.436 309 V N 1.598 121.589 119.914 0.129 0.000 2.332 309 V HA -0.249 3.872 4.120 0.003 0.000 0.248 309 V C 2.430 178.549 176.094 0.043 0.000 1.055 309 V CA 2.064 64.433 62.300 0.116 0.000 1.038 309 V CB -0.517 31.379 31.823 0.121 0.000 0.651 309 V HN 0.298 nan 8.190 nan 0.000 0.450 310 R N -0.109 120.403 120.500 0.019 0.000 2.096 310 R HA -0.191 4.151 4.340 0.003 0.000 0.235 310 R C 2.264 178.556 176.300 -0.014 0.000 1.127 310 R CA 1.672 57.768 56.100 -0.008 0.000 0.968 310 R CB -0.668 29.624 30.300 -0.013 0.000 0.861 310 R HN 0.670 nan 8.270 nan 0.000 0.440 311 Q N 0.886 120.689 119.800 0.005 0.000 2.050 311 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 311 Q C 2.177 178.173 176.000 -0.007 0.000 0.980 311 Q CA 1.232 57.036 55.803 0.002 0.000 0.840 311 Q CB -0.008 28.744 28.738 0.023 0.000 0.898 311 Q HN 0.305 nan 8.270 nan 0.000 0.424 312 L N 0.179 121.411 121.223 0.014 0.000 2.141 312 L HA -0.112 4.229 4.340 0.003 0.000 0.209 312 L C 2.601 179.444 176.870 -0.045 0.000 1.094 312 L CA 0.753 55.596 54.840 0.005 0.000 0.763 312 L CB -0.684 41.398 42.059 0.039 0.000 0.908 312 L HN 0.296 nan 8.230 nan 0.000 0.437 313 A N 0.528 123.315 122.820 -0.055 0.000 1.877 313 A HA -0.188 4.134 4.320 0.003 0.000 0.216 313 A C 2.557 180.042 177.584 -0.165 0.000 1.186 313 A CA 1.801 53.780 52.037 -0.097 0.000 0.620 313 A CB -0.685 18.268 19.000 -0.079 0.000 0.822 313 A HN 0.387 nan 8.150 nan 0.000 0.443 314 A N -0.485 122.245 122.820 -0.151 0.000 2.019 314 A HA 0.224 4.546 4.320 0.003 0.000 0.219 314 A C 2.137 179.508 177.584 -0.355 0.000 1.164 314 A CA 1.738 53.645 52.037 -0.217 0.000 0.644 314 A CB -0.688 18.241 19.000 -0.118 0.000 0.805 314 A HN 1.144 nan 8.150 nan 0.000 0.449 315 A N -1.878 120.815 122.820 -0.211 0.000 2.302 315 A HA 0.300 4.622 4.320 0.003 0.000 0.219 315 A C 0.640 178.200 177.584 -0.039 0.000 1.243 315 A CA 0.506 52.478 52.037 -0.108 0.000 0.856 315 A CB -0.604 18.400 19.000 0.007 0.000 0.893 315 A HN 0.639 nan 8.150 nan 0.000 0.491 316 H N -2.943 116.110 119.070 -0.029 0.000 3.132 316 H HA -0.180 4.378 4.556 0.003 0.000 0.237 316 H C 0.668 175.940 175.328 -0.093 0.000 1.189 316 H CA 0.448 56.471 56.048 -0.041 0.000 1.129 316 H CB -2.144 27.622 29.762 0.006 0.000 1.225 316 H HN 0.814 nan 8.280 nan 0.000 0.323 317 A N 0.528 123.318 122.820 -0.050 0.000 2.498 317 A HA 0.319 4.641 4.320 0.003 0.000 0.239 317 A C 1.362 178.868 177.584 -0.130 0.000 1.068 317 A CA 0.737 52.717 52.037 -0.095 0.000 0.766 317 A CB 0.411 19.372 19.000 -0.065 0.000 1.003 317 A HN 0.318 nan 8.150 nan 0.000 0.497 318 S N 0.300 115.904 115.700 -0.160 0.000 2.421 318 S HA 0.240 4.711 4.470 0.003 0.000 0.224 318 S C -0.213 173.965 174.600 -0.702 0.000 1.035 318 S CA 0.812 58.758 58.200 -0.423 0.000 0.953 318 S CB -0.166 62.798 63.200 -0.392 0.000 0.810 318 S HN 0.590 nan 8.310 nan 0.000 0.497 319 F N 0.131 120.016 119.950 -0.108 0.000 2.578 319 F HA 0.685 5.214 4.527 0.003 0.000 0.311 319 F C -0.254 175.522 175.800 -0.040 0.000 1.094 319 F CA -1.159 56.795 58.000 -0.076 0.000 0.923 319 F CB 1.582 40.541 39.000 -0.069 0.000 1.230 319 F HN -0.090 nan 8.300 nan 0.000 0.450 320 A N 1.564 124.478 122.820 0.157 0.000 2.304 320 A HA 0.736 5.058 4.320 0.003 0.000 0.314 320 A C -0.385 177.216 177.584 0.028 0.000 1.187 320 A CA -0.562 51.528 52.037 0.089 0.000 0.810 320 A CB 0.751 19.812 19.000 0.101 0.000 1.183 320 A HN 0.757 nan 8.150 nan 0.000 0.487 321 T N -0.308 114.221 114.554 -0.041 0.000 2.885 321 T HA 0.904 5.256 4.350 0.003 0.000 0.285 321 T C -0.109 174.408 174.700 -0.305 0.000 1.019 321 T CA 0.194 62.217 62.100 -0.128 0.000 1.010 321 T CB 1.723 70.575 68.868 -0.027 0.000 1.022 321 T HN 2.092 nan 8.240 nan 0.000 0.466 322 A N 1.604 124.142 122.820 -0.470 0.000 3.963 322 A HA 0.704 5.026 4.320 0.003 0.000 0.283 322 A C -0.899 176.411 177.584 -0.456 0.000 1.085 322 A CA -0.332 51.331 52.037 -0.623 0.000 0.591 322 A CB 0.274 18.427 19.000 -1.412 0.000 1.632 322 A HN 0.729 nan 8.150 nan 0.000 0.761 323 D N -0.564 119.519 120.400 -0.527 0.000 2.670 323 D HA 0.220 4.862 4.640 0.003 0.000 0.255 323 D C -0.737 175.535 176.300 -0.046 0.000 1.286 323 D CA -0.149 53.757 54.000 -0.157 0.000 0.830 323 D CB -0.047 40.693 40.800 -0.100 0.000 1.065 323 D HN 0.406 nan 8.370 nan 0.000 0.486 324 W N 2.001 123.259 121.300 -0.070 0.000 2.564 324 W HA 0.105 4.767 4.660 0.003 0.000 0.447 324 W C 0.739 177.166 176.519 -0.152 0.000 0.701 324 W CA -0.771 56.469 57.345 -0.175 0.000 2.223 324 W CB -1.744 27.660 29.460 -0.093 0.000 0.990 324 W HN 0.282 nan 8.180 nan 0.000 0.698 325 Y N 0.090 120.397 120.300 0.011 0.000 2.315 325 Y HA -0.058 4.494 4.550 0.003 0.000 0.288 325 Y C -0.778 175.088 175.900 -0.057 0.000 1.154 325 Y CA 0.491 58.546 58.100 -0.075 0.000 1.229 325 Y CB -1.925 36.251 38.460 -0.473 0.000 0.980 325 Y HN -0.110 nan 8.280 nan 0.000 0.540 326 P HA -0.014 nan 4.420 nan 0.000 0.237 326 P C -0.275 176.981 177.300 -0.074 0.000 1.178 326 P CA 1.140 64.091 63.100 -0.248 0.000 0.766 326 P CB 0.088 31.556 31.700 -0.385 0.000 0.876 327 L N 0.263 121.467 121.223 -0.031 0.000 2.784 327 L HA 0.297 4.639 4.340 0.003 0.000 0.241 327 L C -1.460 175.448 176.870 0.065 0.000 1.352 327 L CA -1.506 53.331 54.840 -0.005 0.000 0.911 327 L CB 1.191 43.204 42.059 -0.077 0.000 1.227 327 L HN -0.114 nan 8.230 nan 0.000 0.501 328 P HA -0.198 nan 4.420 nan 0.000 0.217 328 P C 1.647 178.994 177.300 0.078 0.000 1.148 328 P CA 1.129 64.293 63.100 0.107 0.000 0.828 328 P CB 0.472 32.237 31.700 0.109 0.000 0.783 329 S N -0.814 114.915 115.700 0.049 0.000 2.382 329 S HA -0.081 4.391 4.470 0.003 0.000 0.228 329 S C 1.898 176.519 174.600 0.035 0.000 1.027 329 S CA 1.053 59.274 58.200 0.035 0.000 0.991 329 S CB -0.858 62.350 63.200 0.014 0.000 0.823 329 S HN -0.097 nan 8.310 nan 0.000 0.469 330 V N 2.038 121.972 119.914 0.033 0.000 2.379 330 V HA -0.058 4.064 4.120 0.003 0.000 0.245 330 V C 2.298 178.465 176.094 0.123 0.000 1.044 330 V CA 1.410 63.739 62.300 0.048 0.000 1.036 330 V CB -0.649 31.168 31.823 -0.009 0.000 0.664 330 V HN 0.470 nan 8.190 nan 0.000 0.453 331 L N -0.268 121.045 121.223 0.150 0.000 2.187 331 L HA -0.190 4.152 4.340 0.003 0.000 0.213 331 L C 2.319 179.258 176.870 0.114 0.000 1.100 331 L CA 1.568 56.507 54.840 0.164 0.000 0.765 331 L CB -0.585 41.574 42.059 0.168 0.000 0.904 331 L HN 0.328 nan 8.230 nan 0.000 0.437 332 K N -0.809 119.643 120.400 0.087 0.000 2.459 332 K HA 0.049 4.371 4.320 0.003 0.000 0.193 332 K C 0.476 177.108 176.600 0.054 0.000 1.030 332 K CA 0.061 56.389 56.287 0.068 0.000 1.026 332 K CB -0.011 32.524 32.500 0.058 0.000 0.809 332 K HN 0.184 nan 8.250 nan 0.000 0.504 333 T N 1.754 116.341 114.554 0.056 0.000 2.853 333 T HA 0.127 4.479 4.350 0.003 0.000 0.298 333 T C -0.207 174.503 174.700 0.016 0.000 0.978 333 T CA 0.003 62.123 62.100 0.034 0.000 1.152 333 T CB 1.104 69.995 68.868 0.038 0.000 0.914 333 T HN -0.209 nan 8.240 nan 0.000 0.539 334 V N 4.936 124.847 119.914 -0.005 0.000 2.525 334 V HA 0.629 4.751 4.120 0.003 0.000 0.299 334 V C 0.005 176.074 176.094 -0.041 0.000 1.034 334 V CA -0.825 61.453 62.300 -0.037 0.000 0.863 334 V CB 1.537 33.338 31.823 -0.036 0.000 0.999 334 V HN 0.833 nan 8.190 nan 0.000 0.423 335 V N 3.126 123.004 119.914 -0.060 0.000 3.141 335 V HA 0.809 4.931 4.120 0.003 0.000 0.312 335 V C -2.928 173.124 176.094 -0.070 0.000 1.157 335 V CA -3.057 59.212 62.300 -0.053 0.000 1.041 335 V CB 2.235 34.033 31.823 -0.042 0.000 1.071 335 V HN 0.609 nan 8.190 nan 0.000 0.441 336 P HA 0.256 nan 4.420 nan 0.000 0.268 336 P C -0.789 176.469 177.300 -0.070 0.000 1.204 336 P CA -0.047 63.020 63.100 -0.056 0.000 0.768 336 P CB 0.327 32.004 31.700 -0.038 0.000 0.842 337 R N 2.807 123.264 120.500 -0.072 0.000 2.298 337 R HA 0.445 4.787 4.340 0.003 0.000 0.310 337 R C 0.905 177.178 176.300 -0.045 0.000 1.068 337 R CA 0.629 56.686 56.100 -0.072 0.000 0.957 337 R CB -0.286 29.977 30.300 -0.063 0.000 1.003 337 R HN 0.782 nan 8.270 nan 0.000 0.454 338 G N 2.527 111.245 108.800 -0.137 0.000 2.550 338 G HA2 -0.182 3.780 3.960 0.003 0.000 0.277 338 G HA3 -0.182 3.780 3.960 0.003 0.000 0.277 338 G C -0.646 174.196 174.900 -0.097 0.000 1.190 338 G CA -0.058 44.909 45.100 -0.222 0.000 0.971 338 G HN 1.018 nan 8.290 nan 0.000 0.559 339 A N 0.000 122.818 122.820 -0.003 0.000 2.254 339 A HA 0.000 4.322 4.320 0.003 0.000 0.244 339 A CA 0.000 52.041 52.037 0.007 0.000 0.836 339 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486