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 3nws_1_C DATA FIRST_RESID 13 DATA SEQUENCE KNRIFVSSSK DFEGYPSKAI VPVQFVALLT SIHLTETKCL LGFSNFERRG DATA SEQUENCE DQSQEDQYLI KLKFKDRGSE RLARITISLL CQYFDIELPD LDSXXXXXXT DATA SEQUENCE VILRDIHLER LCFSSCKALY VSKHGNYTLF LEDIKPLDLV SVISTISXXX DATA SEQUENCE XXXXXXXXSE LISECDLNNS LVDIFNNLIE MNRDEKNRFK FVKLIHYDIE DATA SEQUENCE LKKFVQDQQK VL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.614 176.600 0.024 0.000 0.988 13 K CA 0.000 56.299 56.287 0.019 0.000 0.838 13 K CB 0.000 32.513 32.500 0.022 0.000 1.064 14 N N 2.066 120.781 118.700 0.024 0.000 2.681 14 N HA -0.184 4.556 4.740 0.000 0.000 0.259 14 N C -0.938 174.598 175.510 0.043 0.000 1.066 14 N CA 0.931 53.998 53.050 0.028 0.000 0.717 14 N CB -0.876 37.622 38.487 0.017 0.000 0.885 14 N HN 0.331 nan 8.380 nan 0.000 0.547 15 R N 0.796 121.327 120.500 0.053 0.000 2.570 15 R HA 0.247 4.587 4.340 0.000 0.000 0.277 15 R C 0.323 176.681 176.300 0.096 0.000 1.039 15 R CA 0.158 56.301 56.100 0.072 0.000 1.065 15 R CB 0.414 30.754 30.300 0.065 0.000 0.964 15 R HN 0.334 nan 8.270 nan 0.000 0.428 16 I N 4.770 125.411 120.570 0.119 0.000 2.359 16 I HA 0.178 4.348 4.170 0.000 0.000 0.294 16 I C -0.223 176.005 176.117 0.186 0.000 0.987 16 I CA -0.774 60.615 61.300 0.148 0.000 1.225 16 I CB 1.134 39.222 38.000 0.146 0.000 1.366 16 I HN 0.506 nan 8.210 nan 0.000 0.466 17 F N 6.852 126.849 119.950 0.080 0.000 2.472 17 F HA 0.307 4.834 4.527 -0.001 0.000 0.364 17 F C -0.107 175.752 175.800 0.098 0.000 1.090 17 F CA -0.090 57.959 58.000 0.081 0.000 1.188 17 F CB 0.745 39.776 39.000 0.052 0.000 1.105 17 F HN 0.076 nan 8.300 nan 0.000 0.536 18 V N 6.594 126.289 119.914 -0.365 0.000 2.347 18 V HA 0.138 4.258 4.120 0.000 0.000 0.280 18 V C 0.448 176.407 176.094 -0.225 0.000 1.021 18 V CA -0.150 62.034 62.300 -0.194 0.000 0.847 18 V CB 1.172 32.903 31.823 -0.154 0.000 0.990 18 V HN 0.928 nan 8.190 nan 0.000 0.444 19 S N 2.572 118.267 115.700 -0.008 0.000 2.501 19 S HA 0.095 4.565 4.470 0.000 0.000 0.220 19 S C 0.688 175.306 174.600 0.030 0.000 0.997 19 S CA 0.587 58.854 58.200 0.113 0.000 0.919 19 S CB 0.197 63.494 63.200 0.161 0.000 0.778 19 S HN 0.763 nan 8.310 nan 0.000 0.523 20 S N -0.111 115.525 115.700 -0.106 0.000 2.563 20 S HA 0.266 4.737 4.470 0.000 0.000 0.279 20 S C 0.739 175.050 174.600 -0.481 0.000 1.155 20 S CA -0.142 57.921 58.200 -0.227 0.000 0.928 20 S CB 1.285 64.380 63.200 -0.174 0.000 1.107 20 S HN 0.148 nan 8.310 nan 0.000 0.462 21 S N 4.078 119.375 115.700 -0.671 0.000 2.442 21 S HA -0.084 4.386 4.470 0.000 0.000 0.236 21 S C 1.478 175.777 174.600 -0.501 0.000 1.007 21 S CA 1.073 58.829 58.200 -0.739 0.000 0.965 21 S CB -0.462 62.312 63.200 -0.710 0.000 0.773 21 S HN 0.763 nan 8.310 nan 0.000 0.504 22 K N 1.038 121.223 120.400 -0.358 0.000 2.113 22 K HA -0.158 4.162 4.320 0.000 0.000 0.208 22 K C 1.690 178.149 176.600 -0.235 0.000 1.047 22 K CA 1.625 57.783 56.287 -0.214 0.000 0.928 22 K CB -0.471 31.938 32.500 -0.152 0.000 0.716 22 K HN 0.344 nan 8.250 nan 0.000 0.446 23 D N 0.545 120.723 120.400 -0.371 0.000 2.200 23 D HA -0.195 4.445 4.640 0.000 0.000 0.192 23 D C 1.355 177.504 176.300 -0.251 0.000 1.008 23 D CA 1.323 55.135 54.000 -0.314 0.000 0.872 23 D CB -0.327 40.198 40.800 -0.459 0.000 0.923 23 D HN 0.259 nan 8.370 nan 0.000 0.447 24 F N 0.522 120.254 119.950 -0.364 0.000 2.771 24 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 24 F C 2.211 177.884 175.800 -0.213 0.000 1.177 24 F CA 0.056 57.684 58.000 -0.620 0.000 1.450 24 F CB -0.011 38.469 39.000 -0.868 0.000 1.114 24 F HN -0.021 nan 8.300 nan 0.000 0.587 25 E N 0.311 120.558 120.200 0.079 0.000 2.072 25 E HA -0.106 4.244 4.350 0.000 0.000 0.191 25 E C 2.199 178.879 176.600 0.133 0.000 0.985 25 E CA 0.928 57.396 56.400 0.114 0.000 0.801 25 E CB -0.281 29.460 29.700 0.069 0.000 0.750 25 E HN 0.356 nan 8.360 nan 0.000 0.452 26 G N -0.099 108.783 108.800 0.138 0.000 3.496 26 G HA2 0.048 4.008 3.960 0.000 0.000 0.273 26 G HA3 0.048 4.008 3.960 0.000 0.000 0.273 26 G C -0.433 174.555 174.900 0.146 0.000 1.279 26 G CA -0.247 44.923 45.100 0.117 0.000 1.041 26 G HN -0.005 nan 8.290 nan 0.000 0.539 27 Y N 0.545 120.814 120.300 -0.052 0.000 2.374 27 Y HA 0.432 4.975 4.550 -0.012 0.000 0.322 27 Y C -1.519 174.348 175.900 -0.056 0.000 1.275 27 Y CA -2.339 55.670 58.100 -0.151 0.000 1.307 27 Y CB 0.905 39.096 38.460 -0.448 0.000 1.282 27 Y HN 0.032 nan 8.280 nan 0.000 0.509 28 P HA 0.016 nan 4.420 nan 0.000 0.271 28 P C 0.324 177.732 177.300 0.179 0.000 1.238 28 P CA 0.161 63.305 63.100 0.074 0.000 0.794 28 P CB 0.749 32.472 31.700 0.038 0.000 0.959 29 S N -0.467 115.310 115.700 0.128 0.000 2.371 29 S HA 0.002 4.472 4.470 0.000 0.000 0.221 29 S C 0.708 175.376 174.600 0.113 0.000 1.036 29 S CA 0.891 59.167 58.200 0.126 0.000 0.965 29 S CB -0.153 63.096 63.200 0.080 0.000 0.845 29 S HN 0.329 nan 8.310 nan 0.000 0.475 30 K N 1.257 121.710 120.400 0.088 0.000 2.646 30 K HA 0.611 4.931 4.320 0.000 0.000 0.210 30 K C -1.537 175.108 176.600 0.075 0.000 1.020 30 K CA -0.198 56.121 56.287 0.053 0.000 1.040 30 K CB 0.921 33.429 32.500 0.014 0.000 1.253 30 K HN 0.299 nan 8.250 nan 0.000 0.532 31 A N 3.849 126.744 122.820 0.126 0.000 2.612 31 A HA 0.616 4.936 4.320 0.000 0.000 0.293 31 A C -1.344 176.350 177.584 0.184 0.000 1.075 31 A CA -0.765 51.358 52.037 0.143 0.000 0.680 31 A CB 0.987 20.080 19.000 0.155 0.000 1.279 31 A HN 0.530 nan 8.150 nan 0.000 0.411 32 I N 1.233 121.891 120.570 0.147 0.000 2.339 32 I HA 0.525 4.695 4.170 0.000 0.000 0.290 32 I C -0.948 175.277 176.117 0.180 0.000 0.994 32 I CA -0.785 60.615 61.300 0.167 0.000 1.191 32 I CB 1.698 39.756 38.000 0.097 0.000 1.343 32 I HN 0.291 nan 8.210 nan 0.000 0.458 33 V N 8.080 128.150 119.914 0.260 0.000 2.569 33 V HA 0.378 4.498 4.120 0.000 0.000 0.301 33 V C -2.381 173.841 176.094 0.213 0.000 1.044 33 V CA -1.591 60.830 62.300 0.203 0.000 0.874 33 V CB 2.121 34.051 31.823 0.179 0.000 1.002 33 V HN 0.555 nan 8.190 nan 0.000 0.424 34 P HA 0.393 nan 4.420 nan 0.000 0.282 34 P C -0.672 176.716 177.300 0.147 0.000 1.262 34 P CA 0.008 63.187 63.100 0.131 0.000 0.773 34 P CB 1.781 33.533 31.700 0.086 0.000 0.879 35 V N 0.791 120.796 119.914 0.151 0.000 3.156 35 V HA 0.743 4.863 4.120 0.000 0.000 0.311 35 V C -0.895 175.229 176.094 0.050 0.000 1.208 35 V CA -1.019 61.378 62.300 0.162 0.000 1.063 35 V CB 1.918 33.917 31.823 0.294 0.000 1.098 35 V HN 0.581 nan 8.190 nan 0.000 0.452 36 Q N 0.615 120.397 119.800 -0.029 0.000 2.320 36 Q HA 0.680 5.020 4.340 0.000 0.000 0.272 36 Q C -2.077 173.634 176.000 -0.482 0.000 1.023 36 Q CA -0.640 55.020 55.803 -0.239 0.000 0.855 36 Q CB 2.577 31.254 28.738 -0.103 0.000 1.367 36 Q HN 0.993 nan 8.270 nan 0.000 0.406 37 F N -0.013 119.606 119.950 -0.552 0.000 2.645 37 F HA 0.835 5.368 4.527 0.010 0.000 0.310 37 F C -1.823 173.721 175.800 -0.426 0.000 1.102 37 F CA -1.078 56.512 58.000 -0.684 0.000 0.952 37 F CB 1.340 39.896 39.000 -0.740 0.000 1.326 37 F HN 0.168 nan 8.300 nan 0.000 0.456 38 V N 2.236 122.153 119.914 0.005 0.000 2.443 38 V HA 0.918 5.038 4.120 0.000 0.000 0.293 38 V C -0.414 175.824 176.094 0.240 0.000 1.021 38 V CA -0.063 62.313 62.300 0.126 0.000 0.848 38 V CB 0.854 32.840 31.823 0.272 0.000 0.998 38 V HN 1.316 nan 8.190 nan 0.000 0.424 39 A N 4.851 127.810 122.820 0.232 0.000 2.599 39 A HA 0.876 5.196 4.320 0.000 0.000 0.290 39 A C -1.600 176.116 177.584 0.219 0.000 1.101 39 A CA -0.677 51.515 52.037 0.257 0.000 0.674 39 A CB 1.263 20.454 19.000 0.318 0.000 1.277 39 A HN 0.659 nan 8.150 nan 0.000 0.419 40 L N 0.821 122.102 121.223 0.097 0.000 2.326 40 L HA 0.435 4.775 4.340 0.000 0.000 0.278 40 L C -0.155 176.802 176.870 0.146 0.000 1.092 40 L CA -0.650 54.166 54.840 -0.039 0.000 0.810 40 L CB 1.284 43.244 42.059 -0.164 0.000 1.153 40 L HN 0.694 nan 8.230 nan 0.000 0.439 41 L N 2.666 123.912 121.223 0.038 0.000 2.360 41 L HA 0.194 4.535 4.340 0.000 0.000 0.276 41 L C 0.997 177.752 176.870 -0.191 0.000 1.121 41 L CA 0.731 55.434 54.840 -0.228 0.000 0.845 41 L CB 1.013 42.921 42.059 -0.251 0.000 1.143 41 L HN 0.825 nan 8.230 nan 0.000 0.452 42 T N -0.761 113.666 114.554 -0.211 0.000 2.999 42 T HA 0.289 4.639 4.350 0.000 0.000 0.247 42 T C 0.508 175.179 174.700 -0.048 0.000 1.012 42 T CA 0.410 62.490 62.100 -0.032 0.000 1.048 42 T CB -0.106 68.765 68.868 0.005 0.000 1.020 42 T HN 0.664 nan 8.240 nan 0.000 0.478 43 S N 0.292 115.904 115.700 -0.147 0.000 2.564 43 S HA 0.790 5.260 4.470 0.000 0.000 0.274 43 S C -1.360 173.135 174.600 -0.176 0.000 1.124 43 S CA -1.030 57.090 58.200 -0.133 0.000 0.869 43 S CB 1.774 64.953 63.200 -0.034 0.000 1.105 43 S HN 0.350 nan 8.310 nan 0.000 0.472 44 I N 2.188 122.632 120.570 -0.210 0.000 2.619 44 I HA 0.471 4.641 4.170 0.000 0.000 0.292 44 I C -0.935 175.024 176.117 -0.262 0.000 1.100 44 I CA -0.561 60.655 61.300 -0.140 0.000 1.043 44 I CB 2.175 40.124 38.000 -0.085 0.000 1.239 44 I HN 0.691 nan 8.210 nan 0.000 0.420 45 H N 5.756 124.832 119.070 0.011 0.000 2.717 45 H HA 0.579 5.135 4.556 -0.001 0.000 0.366 45 H C -1.482 173.882 175.328 0.061 0.000 1.132 45 H CA -0.790 55.275 56.048 0.028 0.000 1.180 45 H CB 3.380 33.155 29.762 0.021 0.000 1.678 45 H HN 0.348 nan 8.280 nan 0.000 0.537 46 L N 2.693 124.026 121.223 0.184 0.000 2.441 46 L HA 0.366 4.706 4.340 0.000 0.000 0.270 46 L C -0.137 176.835 176.870 0.169 0.000 0.973 46 L CA -0.186 54.758 54.840 0.174 0.000 0.842 46 L CB 1.699 43.816 42.059 0.098 0.000 1.239 46 L HN 0.817 nan 8.230 nan 0.000 0.406 47 T N -0.731 113.948 114.554 0.209 0.000 2.768 47 T HA 0.419 4.769 4.350 0.000 0.000 0.268 47 T C 0.842 175.662 174.700 0.200 0.000 0.969 47 T CA -0.164 62.031 62.100 0.158 0.000 1.008 47 T CB 0.811 69.739 68.868 0.099 0.000 1.371 47 T HN 0.600 nan 8.240 nan 0.000 0.587 48 E N -0.163 120.117 120.200 0.134 0.000 2.136 48 E HA -0.198 4.153 4.350 0.000 0.000 0.202 48 E C 1.411 178.147 176.600 0.227 0.000 1.019 48 E CA 1.985 58.469 56.400 0.139 0.000 0.819 48 E CB -0.077 29.668 29.700 0.075 0.000 0.739 48 E HN 0.715 nan 8.360 nan 0.000 0.458 49 T N -1.784 112.848 114.554 0.131 0.000 3.131 49 T HA 0.167 4.517 4.350 0.000 0.000 0.283 49 T C -0.450 173.869 174.700 -0.636 0.000 0.906 49 T CA -0.298 61.702 62.100 -0.167 0.000 0.882 49 T CB 0.402 69.174 68.868 -0.160 0.000 1.208 49 T HN -0.157 nan 8.240 nan 0.000 0.561 50 K N 0.743 121.051 120.400 -0.154 0.000 2.259 50 K HA 0.679 4.999 4.320 0.000 0.000 0.249 50 K C -1.562 175.204 176.600 0.276 0.000 0.942 50 K CA -0.679 55.544 56.287 -0.107 0.000 0.816 50 K CB 2.143 34.601 32.500 -0.069 0.000 1.155 50 K HN 0.106 nan 8.250 nan 0.000 0.428 51 C N 5.170 124.669 119.300 0.331 0.000 2.381 51 C HA 0.567 5.028 4.460 0.000 0.000 0.328 51 C C -1.620 173.487 174.990 0.194 0.000 1.190 51 C CA -0.728 58.488 59.018 0.330 0.000 1.369 51 C CB -0.367 27.625 27.740 0.419 0.000 2.029 51 C HN 0.535 nan 8.230 nan 0.000 0.448 52 L N 6.396 127.717 121.223 0.164 0.000 2.346 52 L HA 0.688 5.028 4.340 0.000 0.000 0.274 52 L C -0.257 176.679 176.870 0.111 0.000 1.007 52 L CA -0.617 54.298 54.840 0.125 0.000 0.818 52 L CB 1.454 43.571 42.059 0.096 0.000 1.284 52 L HN 0.601 nan 8.230 nan 0.000 0.424 53 L N 1.507 122.783 121.223 0.088 0.000 2.341 53 L HA 0.823 5.163 4.340 0.000 0.000 0.278 53 L C 0.441 177.268 176.870 -0.071 0.000 1.005 53 L CA -0.548 54.266 54.840 -0.044 0.000 0.818 53 L CB 2.033 44.079 42.059 -0.021 0.000 1.259 53 L HN 0.703 nan 8.230 nan 0.000 0.418 54 G N 1.775 110.438 108.800 -0.227 0.000 2.416 54 G HA2 0.772 4.732 3.960 0.000 0.000 0.329 54 G HA3 0.772 4.732 3.960 0.000 0.000 0.329 54 G C -1.346 173.330 174.900 -0.372 0.000 1.173 54 G CA -0.251 44.769 45.100 -0.134 0.000 0.929 54 G HN 0.291 nan 8.290 nan 0.000 0.475 55 F N 0.028 120.020 119.950 0.070 0.000 2.603 55 F HA 0.777 5.303 4.527 -0.002 0.000 0.317 55 F C 0.350 176.120 175.800 -0.050 0.000 1.066 55 F CA -0.927 57.106 58.000 0.056 0.000 0.941 55 F CB 2.838 41.956 39.000 0.196 0.000 1.291 55 F HN 0.521 nan 8.300 nan 0.000 0.472 56 S N 0.260 115.936 115.700 -0.040 0.000 2.546 56 S HA 0.365 4.835 4.470 0.000 0.000 0.274 56 S C -0.239 174.165 174.600 -0.327 0.000 1.121 56 S CA -0.707 57.232 58.200 -0.436 0.000 0.887 56 S CB 1.114 63.555 63.200 -1.264 0.000 1.094 56 S HN 0.725 nan 8.310 nan 0.000 0.474 57 N N 2.058 120.622 118.700 -0.226 0.000 2.282 57 N HA 0.151 4.891 4.740 0.000 0.000 0.185 57 N C 0.151 175.678 175.510 0.028 0.000 1.099 57 N CA 0.120 53.164 53.050 -0.009 0.000 0.878 57 N CB -0.779 37.766 38.487 0.097 0.000 0.993 57 N HN 0.641 nan 8.380 nan 0.000 0.481 58 F N 0.782 120.669 119.950 -0.104 0.000 3.074 58 F HA -0.255 4.274 4.527 0.003 0.000 0.289 58 F C 0.044 175.796 175.800 -0.080 0.000 0.863 58 F CA 0.667 58.587 58.000 -0.132 0.000 1.121 58 F CB -2.091 36.790 39.000 -0.199 0.000 1.169 58 F HN 0.294 nan 8.300 nan 0.000 0.570 59 E N 2.416 122.629 120.200 0.022 0.000 2.480 59 E HA 0.011 4.361 4.350 0.000 0.000 0.258 59 E C 0.443 177.052 176.600 0.015 0.000 0.984 59 E CA -0.641 55.772 56.400 0.022 0.000 0.930 59 E CB 0.509 30.198 29.700 -0.019 0.000 0.936 59 E HN 0.282 nan 8.360 nan 0.000 0.466 60 R N 3.246 123.765 120.500 0.031 0.000 2.976 60 R HA -0.129 4.211 4.340 0.000 0.000 0.354 60 R C 1.111 177.410 176.300 -0.002 0.000 0.794 60 R CA 0.553 56.665 56.100 0.021 0.000 1.085 60 R CB 0.022 30.336 30.300 0.024 0.000 0.896 60 R HN 0.699 nan 8.270 nan 0.000 0.393 61 R N 1.902 122.395 120.500 -0.012 0.000 2.057 61 R HA -0.020 4.320 4.340 0.000 0.000 0.224 61 R C 1.287 177.576 176.300 -0.018 0.000 1.136 61 R CA 1.651 57.733 56.100 -0.029 0.000 0.968 61 R CB 0.325 30.597 30.300 -0.047 0.000 0.863 61 R HN 0.716 nan 8.270 nan 0.000 0.433 62 G N -0.617 108.178 108.800 -0.009 0.000 4.211 62 G HA2 -0.016 3.944 3.960 0.000 0.000 0.192 62 G HA3 -0.016 3.944 3.960 0.000 0.000 0.192 62 G C -1.082 173.817 174.900 -0.000 0.000 0.951 62 G CA -0.227 44.870 45.100 -0.006 0.000 0.804 62 G HN 0.298 nan 8.290 nan 0.000 0.489 63 D N 1.648 122.051 120.400 0.004 0.000 2.767 63 D HA 0.196 4.836 4.640 0.000 0.000 0.241 63 D C 1.201 177.504 176.300 0.005 0.000 1.187 63 D CA -0.204 53.799 54.000 0.006 0.000 0.999 63 D CB 0.987 41.797 40.800 0.017 0.000 1.042 63 D HN 0.335 nan 8.370 nan 0.000 0.510 64 Q N 0.758 120.555 119.800 -0.005 0.000 1.328 64 Q HA -0.148 4.192 4.340 0.000 0.000 0.642 64 Q C 0.712 176.710 176.000 -0.005 0.000 0.962 64 Q CA 1.073 56.872 55.803 -0.007 0.000 0.880 64 Q CB -0.054 28.675 28.738 -0.016 0.000 0.929 64 Q HN 0.325 nan 8.270 nan 0.000 0.333 65 S N -0.388 115.300 115.700 -0.020 0.000 2.410 65 S HA 0.134 4.604 4.470 0.000 0.000 0.304 65 S C 0.251 174.823 174.600 -0.048 0.000 1.095 65 S CA -0.530 57.656 58.200 -0.024 0.000 1.089 65 S CB 0.833 64.010 63.200 -0.038 0.000 0.968 65 S HN 0.387 nan 8.310 nan 0.000 0.480 66 Q N 2.793 122.588 119.800 -0.008 0.000 2.396 66 Q HA 0.241 4.581 4.340 0.000 0.000 0.209 66 Q C 0.521 176.364 176.000 -0.262 0.000 0.906 66 Q CA -0.122 55.660 55.803 -0.034 0.000 0.927 66 Q CB -0.001 28.850 28.738 0.188 0.000 1.069 66 Q HN 0.780 nan 8.270 nan 0.000 0.523 67 E N 1.520 121.637 120.200 -0.138 0.000 2.248 67 E HA 0.075 4.425 4.350 0.000 0.000 0.272 67 E C -0.642 175.834 176.600 -0.207 0.000 1.008 67 E CA -0.330 55.917 56.400 -0.255 0.000 0.856 67 E CB 0.599 30.300 29.700 0.001 0.000 1.120 67 E HN 0.108 nan 8.360 nan 0.000 0.397 68 D N 1.651 121.924 120.400 -0.211 0.000 2.837 68 D HA -0.221 4.419 4.640 0.000 0.000 0.230 68 D C 1.166 177.392 176.300 -0.124 0.000 1.152 68 D CA 1.308 55.244 54.000 -0.107 0.000 0.736 68 D CB -1.165 39.607 40.800 -0.046 0.000 1.084 68 D HN 0.764 nan 8.370 nan 0.000 0.429 69 Q N -1.214 118.446 119.800 -0.234 0.000 2.291 69 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 69 Q C 0.293 176.099 176.000 -0.323 0.000 0.970 69 Q CA 1.029 56.645 55.803 -0.311 0.000 0.876 69 Q CB -0.087 28.378 28.738 -0.455 0.000 0.935 69 Q HN 0.512 nan 8.270 nan 0.000 0.455 70 Y N 0.884 121.122 120.300 -0.103 0.000 2.356 70 Y HA 0.428 4.984 4.550 0.010 0.000 0.334 70 Y C -0.687 175.244 175.900 0.052 0.000 0.958 70 Y CA -0.912 57.138 58.100 -0.083 0.000 1.196 70 Y CB 1.397 39.700 38.460 -0.262 0.000 1.137 70 Y HN 0.022 nan 8.280 nan 0.000 0.485 71 L N 5.807 127.126 121.223 0.159 0.000 2.276 71 L HA 0.477 4.817 4.340 0.000 0.000 0.286 71 L C -0.974 175.951 176.870 0.093 0.000 1.024 71 L CA -0.643 54.256 54.840 0.099 0.000 0.826 71 L CB 0.634 42.680 42.059 -0.021 0.000 1.211 71 L HN 0.567 nan 8.230 nan 0.000 0.422 72 I N 4.169 124.847 120.570 0.180 0.000 2.354 72 I HA 0.337 4.507 4.170 0.000 0.000 0.292 72 I C 0.110 176.276 176.117 0.081 0.000 0.989 72 I CA -0.687 60.702 61.300 0.149 0.000 1.188 72 I CB 1.480 39.673 38.000 0.322 0.000 1.342 72 I HN 0.492 nan 8.210 nan 0.000 0.457 73 K N 6.212 126.591 120.400 -0.035 0.000 2.205 73 K HA 0.506 4.826 4.320 0.000 0.000 0.279 73 K C -0.494 176.190 176.600 0.140 0.000 1.027 73 K CA -0.564 55.727 56.287 0.006 0.000 0.932 73 K CB 1.622 34.051 32.500 -0.119 0.000 1.032 73 K HN 0.490 nan 8.250 nan 0.000 0.466 74 L N 4.283 125.619 121.223 0.189 0.000 2.589 74 L HA 0.258 4.598 4.340 0.000 0.000 0.244 74 L C 0.102 177.159 176.870 0.311 0.000 1.159 74 L CA -0.559 54.431 54.840 0.250 0.000 1.074 74 L CB 0.080 42.278 42.059 0.232 0.000 1.391 74 L HN 0.416 nan 8.230 nan 0.000 0.423 75 K N 2.884 123.446 120.400 0.269 0.000 2.530 75 K HA 0.120 4.440 4.320 0.000 0.000 0.280 75 K C -0.591 176.155 176.600 0.243 0.000 1.004 75 K CA 0.845 57.239 56.287 0.177 0.000 1.071 75 K CB 0.252 32.866 32.500 0.190 0.000 0.876 75 K HN 0.325 nan 8.250 nan 0.000 0.487 76 F N 0.285 120.271 119.950 0.060 0.000 2.631 76 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 76 F C -0.151 175.666 175.800 0.030 0.000 1.097 76 F CA -1.097 56.926 58.000 0.040 0.000 0.952 76 F CB 1.435 40.458 39.000 0.038 0.000 1.307 76 F HN 0.243 nan 8.300 nan 0.000 0.450 77 K N 0.343 120.858 120.400 0.192 0.000 2.847 77 K HA 0.187 4.507 4.320 0.000 0.000 0.251 77 K C -0.427 176.270 176.600 0.163 0.000 1.299 77 K CA 0.238 56.581 56.287 0.094 0.000 0.926 77 K CB -0.301 32.223 32.500 0.040 0.000 1.824 77 K HN 0.823 nan 8.250 nan 0.000 0.388 78 D N 0.572 121.044 120.400 0.120 0.000 2.312 78 D HA -0.029 4.611 4.640 0.000 0.000 0.244 78 D C 0.775 177.144 176.300 0.115 0.000 1.328 78 D CA 0.156 54.216 54.000 0.099 0.000 0.965 78 D CB 0.366 41.203 40.800 0.061 0.000 1.140 78 D HN 0.007 nan 8.370 nan 0.000 0.523 79 R N -0.879 119.661 120.500 0.068 0.000 2.153 79 R HA 0.026 4.366 4.340 0.000 0.000 0.218 79 R C 2.201 178.508 176.300 0.011 0.000 1.072 79 R CA 0.970 57.095 56.100 0.041 0.000 0.990 79 R CB -0.500 29.816 30.300 0.027 0.000 0.889 79 R HN 0.699 nan 8.270 nan 0.000 0.452 80 G N 0.606 109.418 108.800 0.019 0.000 2.402 80 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 80 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 80 G C 1.495 176.393 174.900 -0.003 0.000 1.162 80 G CA 1.002 46.105 45.100 0.005 0.000 0.777 80 G HN 0.415 nan 8.290 nan 0.000 0.539 81 S N 0.265 115.984 115.700 0.032 0.000 2.423 81 S HA -0.036 4.434 4.470 0.000 0.000 0.231 81 S C 1.951 176.504 174.600 -0.078 0.000 1.014 81 S CA 1.425 59.655 58.200 0.050 0.000 0.965 81 S CB -0.097 63.197 63.200 0.156 0.000 0.785 81 S HN 0.606 nan 8.310 nan 0.000 0.495 82 E N 1.789 121.885 120.200 -0.172 0.000 2.028 82 E HA -0.148 4.202 4.350 0.000 0.000 0.191 82 E C 2.362 178.732 176.600 -0.383 0.000 0.988 82 E CA 0.697 56.749 56.400 -0.581 0.000 0.799 82 E CB -0.112 29.406 29.700 -0.303 0.000 0.755 82 E HN 0.458 nan 8.360 nan 0.000 0.447 83 R N 0.169 120.559 120.500 -0.184 0.000 2.112 83 R HA -0.202 4.138 4.340 0.000 0.000 0.242 83 R C 2.631 178.867 176.300 -0.107 0.000 1.137 83 R CA 1.798 57.828 56.100 -0.118 0.000 0.944 83 R CB -0.561 29.701 30.300 -0.063 0.000 0.857 83 R HN 0.286 nan 8.270 nan 0.000 0.435 84 L N -0.019 121.151 121.223 -0.089 0.000 2.079 84 L HA -0.194 4.146 4.340 0.000 0.000 0.210 84 L C 2.712 179.543 176.870 -0.066 0.000 1.081 84 L CA 1.244 56.052 54.840 -0.054 0.000 0.752 84 L CB -0.569 41.477 42.059 -0.021 0.000 0.896 84 L HN 0.286 nan 8.230 nan 0.000 0.433 85 A N -0.360 122.379 122.820 -0.135 0.000 1.877 85 A HA -0.217 4.103 4.320 0.000 0.000 0.216 85 A C 2.456 179.976 177.584 -0.106 0.000 1.186 85 A CA 1.418 53.374 52.037 -0.135 0.000 0.620 85 A CB -0.487 18.311 19.000 -0.338 0.000 0.822 85 A HN 0.209 nan 8.150 nan 0.000 0.443 86 R N -0.325 120.088 120.500 -0.145 0.000 2.096 86 R HA -0.064 4.276 4.340 0.000 0.000 0.235 86 R C 1.956 178.232 176.300 -0.040 0.000 1.127 86 R CA 1.578 57.626 56.100 -0.088 0.000 0.968 86 R CB -0.677 29.565 30.300 -0.096 0.000 0.861 86 R HN 0.669 nan 8.270 nan 0.000 0.440 87 I N -0.238 120.309 120.570 -0.039 0.000 2.286 87 I HA -0.219 3.951 4.170 0.000 0.000 0.245 87 I C 2.139 178.255 176.117 -0.001 0.000 1.104 87 I CA 1.285 62.575 61.300 -0.017 0.000 1.397 87 I CB -0.434 37.555 38.000 -0.018 0.000 1.072 87 I HN 0.105 nan 8.210 nan 0.000 0.417 88 T N 1.566 116.120 114.554 -0.000 0.000 2.607 88 T HA -0.165 4.185 4.350 0.000 0.000 0.267 88 T C 1.963 176.683 174.700 0.033 0.000 1.049 88 T CA 1.445 63.557 62.100 0.019 0.000 1.162 88 T CB -0.214 68.671 68.868 0.029 0.000 0.863 88 T HN 0.081 nan 8.240 nan 0.000 0.424 89 I N 1.492 122.081 120.570 0.031 0.000 2.151 89 I HA -0.173 3.997 4.170 0.000 0.000 0.243 89 I C 2.760 178.905 176.117 0.047 0.000 1.080 89 I CA 1.348 62.674 61.300 0.044 0.000 1.339 89 I CB -1.758 36.258 38.000 0.028 0.000 1.039 89 I HN 0.267 nan 8.210 nan 0.000 0.409 90 S N 0.624 116.342 115.700 0.030 0.000 2.348 90 S HA -0.135 4.335 4.470 0.000 0.000 0.221 90 S C 2.185 176.811 174.600 0.044 0.000 1.033 90 S CA 1.199 59.418 58.200 0.032 0.000 1.010 90 S CB -0.315 62.894 63.200 0.016 0.000 0.891 90 S HN 0.395 nan 8.310 nan 0.000 0.442 91 L N 0.694 121.939 121.223 0.037 0.000 2.046 91 L HA -0.071 4.269 4.340 0.000 0.000 0.208 91 L C 2.526 179.429 176.870 0.055 0.000 1.077 91 L CA 0.737 55.602 54.840 0.042 0.000 0.747 91 L CB -0.523 41.552 42.059 0.026 0.000 0.896 91 L HN 0.338 nan 8.230 nan 0.000 0.432 92 L N -0.374 120.882 121.223 0.056 0.000 1.989 92 L HA -0.261 4.079 4.340 0.000 0.000 0.211 92 L C 2.567 179.532 176.870 0.159 0.000 1.071 92 L CA 1.843 56.730 54.840 0.078 0.000 0.749 92 L CB -0.816 41.318 42.059 0.125 0.000 0.890 92 L HN 0.307 nan 8.230 nan 0.000 0.431 93 C N -1.124 118.272 119.300 0.160 0.000 2.440 93 C HA -0.151 4.309 4.460 0.000 0.000 0.278 93 C C 2.726 177.817 174.990 0.168 0.000 1.295 93 C CA 0.541 59.672 59.018 0.190 0.000 1.738 93 C CB -0.769 27.042 27.740 0.119 0.000 1.987 93 C HN 0.579 nan 8.230 nan 0.000 0.492 94 Q N -0.952 118.914 119.800 0.110 0.000 2.096 94 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 94 Q C 1.992 178.033 176.000 0.069 0.000 0.982 94 Q CA 1.864 57.713 55.803 0.077 0.000 0.850 94 Q CB -0.328 28.441 28.738 0.051 0.000 0.901 94 Q HN 0.846 nan 8.270 nan 0.000 0.422 95 Y N -0.516 119.732 120.300 -0.085 0.000 2.165 95 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 95 Y C 1.259 177.055 175.900 -0.173 0.000 1.155 95 Y CA 1.548 59.523 58.100 -0.209 0.000 1.164 95 Y CB 0.022 38.221 38.460 -0.436 0.000 0.978 95 Y HN 0.053 nan 8.280 nan 0.000 0.513 96 F N -0.121 119.980 119.950 0.251 0.000 2.693 96 F HA 0.079 4.606 4.527 0.001 0.000 0.303 96 F C 0.377 176.236 175.800 0.098 0.000 1.097 96 F CA 0.075 58.183 58.000 0.180 0.000 1.330 96 F CB 0.298 39.407 39.000 0.182 0.000 1.067 96 F HN -0.033 nan 8.300 nan 0.000 0.565 97 D N 0.833 121.363 120.400 0.217 0.000 3.041 97 D HA -0.190 4.450 4.640 0.000 0.000 0.220 97 D C -0.050 176.334 176.300 0.140 0.000 1.157 97 D CA 0.661 54.746 54.000 0.142 0.000 0.876 97 D CB -1.505 39.373 40.800 0.130 0.000 1.107 97 D HN 0.229 nan 8.370 nan 0.000 0.422 98 I N 1.142 121.810 120.570 0.162 0.000 2.441 98 I HA 0.047 4.217 4.170 0.000 0.000 0.287 98 I C 1.160 177.325 176.117 0.081 0.000 1.049 98 I CA 0.018 61.390 61.300 0.119 0.000 1.381 98 I CB 0.914 38.989 38.000 0.125 0.000 1.409 98 I HN -0.113 nan 8.210 nan 0.000 0.523 99 E N 6.104 126.339 120.200 0.058 0.000 2.313 99 E HA 0.359 4.709 4.350 0.000 0.000 0.276 99 E C -1.437 175.182 176.600 0.031 0.000 1.031 99 E CA -0.607 55.818 56.400 0.041 0.000 0.857 99 E CB 1.264 30.984 29.700 0.033 0.000 1.040 99 E HN 0.276 nan 8.360 nan 0.000 0.408 100 L N 5.761 127.001 121.223 0.027 0.000 2.431 100 L HA 0.426 4.766 4.340 0.000 0.000 0.266 100 L C -2.390 174.490 176.870 0.016 0.000 0.978 100 L CA -1.991 52.862 54.840 0.021 0.000 0.822 100 L CB 1.641 43.715 42.059 0.025 0.000 1.310 100 L HN 0.486 nan 8.230 nan 0.000 0.409 101 P HA 0.050 nan 4.420 nan 0.000 0.264 101 P C -0.986 176.320 177.300 0.010 0.000 1.179 101 P CA -0.075 63.032 63.100 0.010 0.000 0.763 101 P CB 0.274 31.980 31.700 0.010 0.000 0.806 102 D N 2.797 123.202 120.400 0.009 0.000 2.425 102 D HA -0.057 4.583 4.640 0.000 0.000 0.247 102 D C 1.256 177.559 176.300 0.005 0.000 1.147 102 D CA -0.362 53.643 54.000 0.007 0.000 0.879 102 D CB 0.743 41.547 40.800 0.007 0.000 1.179 102 D HN 0.224 nan 8.370 nan 0.000 0.456 103 L N 4.191 125.416 121.223 0.002 0.000 2.119 103 L HA -0.273 4.067 4.340 0.000 0.000 0.226 103 L C 0.735 177.605 176.870 0.000 0.000 1.093 103 L CA 1.995 56.834 54.840 -0.001 0.000 0.806 103 L CB -0.365 41.692 42.059 -0.004 0.000 0.902 103 L HN 0.461 nan 8.230 nan 0.000 0.444 104 D N 0.768 121.169 120.400 0.002 0.000 2.934 104 D HA 0.129 4.769 4.640 0.000 0.000 0.237 104 D C 0.851 177.154 176.300 0.005 0.000 1.158 104 D CA 0.843 54.845 54.000 0.003 0.000 0.971 104 D CB -0.614 40.188 40.800 0.003 0.000 1.123 104 D HN 0.522 nan 8.370 nan 0.000 0.467 113 V N 1.949 121.892 119.914 0.048 0.000 2.655 113 V HA 0.560 4.680 4.120 0.000 0.000 0.301 113 V C -1.199 174.891 176.094 -0.007 0.000 1.082 113 V CA -0.817 61.491 62.300 0.014 0.000 0.899 113 V CB 1.730 33.558 31.823 0.009 0.000 1.014 113 V HN 0.921 nan 8.190 nan 0.000 0.429 114 I N 6.133 126.675 120.570 -0.047 0.000 2.420 114 I HA 0.494 4.664 4.170 0.000 0.000 0.282 114 I C -0.572 175.435 176.117 -0.184 0.000 1.019 114 I CA -0.394 60.821 61.300 -0.143 0.000 1.130 114 I CB 1.474 39.468 38.000 -0.009 0.000 1.262 114 I HN 0.422 nan 8.210 nan 0.000 0.454 115 L N 6.722 127.763 121.223 -0.303 0.000 2.377 115 L HA 0.507 4.847 4.340 0.000 0.000 0.270 115 L C 0.082 176.824 176.870 -0.213 0.000 0.991 115 L CA -0.431 54.297 54.840 -0.186 0.000 0.851 115 L CB 1.457 43.437 42.059 -0.132 0.000 1.218 115 L HN 0.527 nan 8.230 nan 0.000 0.420 116 R N 1.999 122.428 120.500 -0.118 0.000 2.787 116 R HA 0.395 4.735 4.340 0.000 0.000 0.271 116 R C -0.556 175.744 176.300 -0.000 0.000 0.993 116 R CA -0.968 55.106 56.100 -0.043 0.000 0.993 116 R CB 1.218 31.524 30.300 0.010 0.000 1.155 116 R HN 0.473 nan 8.270 nan 0.000 0.486 117 D N 0.974 121.420 120.400 0.075 0.000 2.751 117 D HA -0.189 4.451 4.640 0.000 0.000 0.233 117 D C 0.845 177.136 176.300 -0.014 0.000 1.149 117 D CA 0.736 54.790 54.000 0.089 0.000 0.682 117 D CB -0.964 39.824 40.800 -0.021 0.000 1.068 117 D HN 0.566 nan 8.370 nan 0.000 0.429 118 I N -0.076 120.532 120.570 0.063 0.000 2.335 118 I HA -0.315 3.855 4.170 0.000 0.000 0.251 118 I C 2.396 178.535 176.117 0.036 0.000 1.129 118 I CA 1.754 63.063 61.300 0.015 0.000 1.402 118 I CB -0.442 37.547 38.000 -0.018 0.000 1.069 118 I HN 0.381 nan 8.210 nan 0.000 0.424 119 H N 0.357 119.435 119.070 0.013 0.000 2.518 119 H HA -0.098 4.460 4.556 0.003 0.000 0.292 119 H C 1.953 177.363 175.328 0.138 0.000 1.068 119 H CA 1.048 57.111 56.048 0.024 0.000 1.275 119 H CB -0.450 29.288 29.762 -0.039 0.000 1.375 119 H HN 0.319 nan 8.280 nan 0.000 0.563 120 L N 0.095 121.109 121.223 -0.348 0.000 2.313 120 L HA -0.003 4.337 4.340 0.000 0.000 0.214 120 L C 1.928 178.742 176.870 -0.093 0.000 1.119 120 L CA 0.979 55.694 54.840 -0.209 0.000 0.809 120 L CB -0.079 41.816 42.059 -0.273 0.000 0.933 120 L HN 0.478 nan 8.230 nan 0.000 0.449 121 E N -0.343 119.833 120.200 -0.040 0.000 2.332 121 E HA 0.182 4.532 4.350 0.000 0.000 0.202 121 E C 0.217 176.868 176.600 0.085 0.000 0.877 121 E CA 0.151 56.549 56.400 -0.002 0.000 0.979 121 E CB 0.873 30.573 29.700 0.001 0.000 0.969 121 E HN 0.328 nan 8.360 nan 0.000 0.495 122 R N 0.831 121.416 120.500 0.141 0.000 2.564 122 R HA 0.441 4.782 4.340 0.000 0.000 0.284 122 R C -0.958 175.467 176.300 0.208 0.000 1.031 122 R CA -0.456 55.812 56.100 0.279 0.000 0.904 122 R CB 1.954 32.370 30.300 0.193 0.000 1.199 122 R HN -0.086 nan 8.270 nan 0.000 0.443 123 L N 2.572 124.003 121.223 0.347 0.000 2.260 123 L HA 0.384 4.724 4.340 0.000 0.000 0.289 123 L C -0.354 176.444 176.870 -0.120 0.000 1.057 123 L CA -0.558 54.321 54.840 0.064 0.000 0.811 123 L CB 1.112 43.307 42.059 0.228 0.000 1.184 123 L HN 0.697 nan 8.230 nan 0.000 0.429 124 C N 3.866 122.918 119.300 -0.413 0.000 3.169 124 C HA 0.342 4.802 4.460 0.000 0.000 0.232 124 C C 0.277 175.003 174.990 -0.440 0.000 1.316 124 C CA -1.050 57.412 59.018 -0.926 0.000 1.545 124 C CB -1.148 25.703 27.740 -1.481 0.000 1.785 124 C HN 0.491 nan 8.230 nan 0.000 0.454 125 F N 1.999 121.950 119.950 0.002 0.000 2.572 125 F HA 0.278 4.804 4.527 -0.001 0.000 0.370 125 F C 1.102 177.070 175.800 0.279 0.000 1.103 125 F CA 1.257 59.349 58.000 0.154 0.000 1.286 125 F CB 0.635 39.741 39.000 0.176 0.000 1.105 125 F HN 0.354 nan 8.300 nan 0.000 0.583 126 S N 1.267 117.202 115.700 0.392 0.000 2.540 126 S HA 0.472 4.942 4.470 0.000 0.000 0.275 126 S C -0.870 173.769 174.600 0.065 0.000 1.123 126 S CA -0.943 57.420 58.200 0.272 0.000 0.907 126 S CB 1.929 65.330 63.200 0.336 0.000 1.081 126 S HN 0.557 nan 8.310 nan 0.000 0.476 127 S N 1.314 116.993 115.700 -0.035 0.000 2.478 127 S HA 0.660 5.130 4.470 0.000 0.000 0.312 127 S C -0.879 173.517 174.600 -0.340 0.000 1.094 127 S CA -0.412 57.690 58.200 -0.163 0.000 1.081 127 S CB -0.071 63.104 63.200 -0.042 0.000 1.007 127 S HN 0.796 nan 8.310 nan 0.000 0.475 128 C N 5.257 124.154 119.300 -0.672 0.000 2.396 128 C HA 0.565 5.025 4.460 0.000 0.000 0.321 128 C C -0.325 174.237 174.990 -0.715 0.000 1.233 128 C CA -1.042 57.484 59.018 -0.820 0.000 1.440 128 C CB 1.164 28.034 27.740 -1.449 0.000 2.110 128 C HN 0.848 nan 8.230 nan 0.000 0.473 129 K N 2.215 122.389 120.400 -0.378 0.000 2.211 129 K HA 0.764 5.084 4.320 0.000 0.000 0.275 129 K C -0.286 176.227 176.600 -0.144 0.000 1.024 129 K CA 0.070 56.224 56.287 -0.221 0.000 0.887 129 K CB 1.736 34.172 32.500 -0.107 0.000 1.084 129 K HN 0.817 nan 8.250 nan 0.000 0.463 130 A N 3.389 126.176 122.820 -0.055 0.000 2.527 130 A HA 0.626 4.946 4.320 0.000 0.000 0.293 130 A C -1.234 176.423 177.584 0.123 0.000 1.117 130 A CA -0.854 51.222 52.037 0.064 0.000 0.723 130 A CB 1.137 20.221 19.000 0.140 0.000 1.313 130 A HN 0.635 nan 8.150 nan 0.000 0.411 131 L N 1.459 122.785 121.223 0.171 0.000 2.282 131 L HA 0.330 4.670 4.340 0.000 0.000 0.288 131 L C -0.821 176.175 176.870 0.211 0.000 1.033 131 L CA -0.517 54.444 54.840 0.202 0.000 0.807 131 L CB 1.259 43.447 42.059 0.215 0.000 1.209 131 L HN 0.831 nan 8.230 nan 0.000 0.423 132 Y N 4.693 125.019 120.300 0.042 0.000 2.393 132 Y HA 0.431 4.977 4.550 -0.006 0.000 0.338 132 Y C -0.683 175.245 175.900 0.046 0.000 1.029 132 Y CA -0.507 57.552 58.100 -0.069 0.000 1.239 132 Y CB 0.867 39.201 38.460 -0.211 0.000 1.170 132 Y HN 0.232 nan 8.280 nan 0.000 0.515 133 V N 6.407 126.138 119.914 -0.306 0.000 2.443 133 V HA 0.384 4.504 4.120 0.000 0.000 0.293 133 V C -0.806 175.109 176.094 -0.298 0.000 1.021 133 V CA -0.682 61.551 62.300 -0.112 0.000 0.848 133 V CB 1.310 33.246 31.823 0.188 0.000 0.998 133 V HN 0.834 nan 8.190 nan 0.000 0.424 134 S N 4.114 119.707 115.700 -0.178 0.000 2.502 134 S HA 0.944 5.415 4.470 0.000 0.000 0.304 134 S C -0.859 173.706 174.600 -0.058 0.000 1.097 134 S CA -0.871 57.259 58.200 -0.116 0.000 1.045 134 S CB 2.246 65.505 63.200 0.098 0.000 1.019 134 S HN 0.689 nan 8.310 nan 0.000 0.481 135 K N 0.526 120.861 120.400 -0.109 0.000 2.610 135 K HA 0.385 4.705 4.320 0.000 0.000 0.278 135 K C -1.096 175.358 176.600 -0.243 0.000 0.964 135 K CA -0.836 55.293 56.287 -0.263 0.000 0.859 135 K CB 0.707 32.935 32.500 -0.453 0.000 1.434 135 K HN 0.742 nan 8.250 nan 0.000 0.410 136 H N -0.169 118.915 119.070 0.023 0.000 2.822 136 H HA -0.209 4.346 4.556 -0.001 0.000 0.295 136 H C 0.750 176.088 175.328 0.016 0.000 1.151 136 H CA 1.622 57.679 56.048 0.015 0.000 1.151 136 H CB -1.646 28.117 29.762 0.002 0.000 1.343 136 H HN 1.137 nan 8.280 nan 0.000 0.382 137 G N -0.414 108.443 108.800 0.094 0.000 2.148 137 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 137 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 137 G C 0.075 175.019 174.900 0.073 0.000 0.981 137 G CA 0.482 45.632 45.100 0.084 0.000 0.670 137 G HN 0.720 nan 8.290 nan 0.000 0.528 138 N N -1.134 117.596 118.700 0.049 0.000 2.380 138 N HA 0.697 5.437 4.740 0.000 0.000 0.290 138 N C -0.804 174.694 175.510 -0.020 0.000 1.236 138 N CA -0.779 52.270 53.050 -0.002 0.000 0.780 138 N CB 1.555 40.001 38.487 -0.068 0.000 1.438 138 N HN 0.396 nan 8.380 nan 0.000 0.491 139 Y N -1.639 118.543 120.300 -0.197 0.000 2.562 139 Y HA 0.757 5.303 4.550 -0.008 0.000 0.343 139 Y C -0.542 175.119 175.900 -0.397 0.000 1.025 139 Y CA -0.786 57.065 58.100 -0.415 0.000 1.082 139 Y CB 1.791 39.837 38.460 -0.689 0.000 1.264 139 Y HN 0.377 nan 8.280 nan 0.000 0.478 140 T N 3.117 117.456 114.554 -0.359 0.000 2.903 140 T HA 0.650 5.000 4.350 0.000 0.000 0.299 140 T C -1.844 172.563 174.700 -0.489 0.000 1.093 140 T CA -0.822 60.996 62.100 -0.470 0.000 1.002 140 T CB 1.034 69.608 68.868 -0.490 0.000 1.127 140 T HN 0.807 nan 8.240 nan 0.000 0.488 141 L N 3.940 124.852 121.223 -0.519 0.000 2.325 141 L HA 0.606 4.946 4.340 0.000 0.000 0.281 141 L C -1.141 175.459 176.870 -0.450 0.000 1.004 141 L CA -0.843 53.799 54.840 -0.330 0.000 0.823 141 L CB 1.274 43.293 42.059 -0.067 0.000 1.236 141 L HN 0.617 nan 8.230 nan 0.000 0.415 142 F N 3.305 123.277 119.950 0.036 0.000 2.427 142 F HA 0.419 4.948 4.527 0.003 0.000 0.346 142 F C 0.271 176.104 175.800 0.055 0.000 1.120 142 F CA -0.631 57.397 58.000 0.046 0.000 1.033 142 F CB 1.426 40.441 39.000 0.025 0.000 1.126 142 F HN 0.261 nan 8.300 nan 0.000 0.462 143 L N 3.243 124.595 121.223 0.215 0.000 2.426 143 L HA 0.177 4.517 4.340 0.000 0.000 0.271 143 L C 0.570 177.504 176.870 0.107 0.000 1.169 143 L CA 0.475 55.392 54.840 0.129 0.000 0.836 143 L CB 1.202 43.336 42.059 0.125 0.000 1.112 143 L HN 0.835 nan 8.230 nan 0.000 0.465 144 E N 1.173 121.401 120.200 0.047 0.000 2.441 144 E HA 0.132 4.482 4.350 0.000 0.000 0.212 144 E C -0.827 175.774 176.600 0.001 0.000 0.840 144 E CA -0.119 56.299 56.400 0.031 0.000 1.143 144 E CB 1.201 30.916 29.700 0.025 0.000 1.153 144 E HN 0.576 nan 8.360 nan 0.000 0.539 145 D N -0.469 119.913 120.400 -0.030 0.000 2.692 145 D HA 0.440 5.080 4.640 0.000 0.000 0.290 145 D C -1.917 174.331 176.300 -0.086 0.000 1.281 145 D CA -0.579 53.392 54.000 -0.048 0.000 0.804 145 D CB 2.041 42.809 40.800 -0.053 0.000 1.331 145 D HN -0.027 nan 8.370 nan 0.000 0.432 146 I N 0.872 121.393 120.570 -0.082 0.000 2.702 146 I HA 0.297 4.467 4.170 0.000 0.000 0.287 146 I C -1.865 174.187 176.117 -0.107 0.000 1.342 146 I CA -0.561 60.678 61.300 -0.102 0.000 1.063 146 I CB 1.385 39.367 38.000 -0.030 0.000 1.331 146 I HN 0.239 nan 8.210 nan 0.000 0.427 147 K N 9.238 129.568 120.400 -0.116 0.000 2.347 147 K HA 0.543 4.863 4.320 0.000 0.000 0.262 147 K C -2.593 173.932 176.600 -0.126 0.000 1.052 147 K CA -1.789 54.420 56.287 -0.130 0.000 0.946 147 K CB 1.160 33.609 32.500 -0.086 0.000 1.220 147 K HN 0.250 nan 8.250 nan 0.000 0.450 148 P HA 0.033 nan 4.420 nan 0.000 0.267 148 P C -0.886 176.319 177.300 -0.158 0.000 1.205 148 P CA 0.072 62.988 63.100 -0.307 0.000 0.765 148 P CB 0.549 31.505 31.700 -1.239 0.000 0.828 149 L N 2.900 124.260 121.223 0.228 0.000 2.296 149 L HA 0.357 4.697 4.340 0.000 0.000 0.286 149 L C 0.790 177.890 176.870 0.384 0.000 1.023 149 L CA -0.660 54.329 54.840 0.248 0.000 0.812 149 L CB 1.161 43.354 42.059 0.223 0.000 1.223 149 L HN 0.321 nan 8.230 nan 0.000 0.421 150 D N 2.799 123.373 120.400 0.289 0.000 2.351 150 D HA 0.019 4.659 4.640 0.000 0.000 0.251 150 D C 1.053 177.455 176.300 0.170 0.000 1.137 150 D CA -0.241 53.919 54.000 0.267 0.000 0.879 150 D CB 1.530 42.431 40.800 0.169 0.000 1.181 150 D HN 0.519 nan 8.370 nan 0.000 0.448 151 L N 4.575 125.906 121.223 0.180 0.000 2.051 151 L HA -0.233 4.107 4.340 0.000 0.000 0.214 151 L C 2.365 179.242 176.870 0.012 0.000 1.076 151 L CA 1.834 56.754 54.840 0.132 0.000 0.758 151 L CB -0.460 41.667 42.059 0.114 0.000 0.890 151 L HN 0.520 nan 8.230 nan 0.000 0.433 152 V N -3.801 116.108 119.914 -0.008 0.000 2.307 152 V HA -0.193 3.927 4.120 0.000 0.000 0.245 152 V C 2.477 178.514 176.094 -0.095 0.000 1.045 152 V CA 1.867 64.128 62.300 -0.066 0.000 1.024 152 V CB -0.957 30.839 31.823 -0.045 0.000 0.651 152 V HN 0.364 nan 8.190 nan 0.000 0.449 153 S N 0.782 116.453 115.700 -0.050 0.000 2.383 153 S HA -0.141 4.329 4.470 0.000 0.000 0.229 153 S C 2.014 176.553 174.600 -0.102 0.000 1.030 153 S CA 1.663 59.830 58.200 -0.055 0.000 1.002 153 S CB -0.539 62.656 63.200 -0.009 0.000 0.829 153 S HN 0.511 nan 8.310 nan 0.000 0.467 154 V N 1.986 121.823 119.914 -0.128 0.000 2.343 154 V HA -0.166 3.954 4.120 0.000 0.000 0.247 154 V C 2.069 177.983 176.094 -0.300 0.000 1.051 154 V CA 1.505 63.669 62.300 -0.227 0.000 1.036 154 V CB -0.620 30.964 31.823 -0.400 0.000 0.654 154 V HN 0.455 nan 8.190 nan 0.000 0.451 155 I N -0.440 119.887 120.570 -0.405 0.000 2.202 155 I HA -0.218 3.952 4.170 0.000 0.000 0.242 155 I C 2.735 178.576 176.117 -0.459 0.000 1.091 155 I CA 1.692 62.530 61.300 -0.770 0.000 1.368 155 I CB -0.410 37.116 38.000 -0.790 0.000 1.058 155 I HN 0.326 nan 8.210 nan 0.000 0.410 156 S N 0.366 115.911 115.700 -0.259 0.000 2.351 156 S HA -0.227 4.243 4.470 0.000 0.000 0.220 156 S C 2.076 176.612 174.600 -0.106 0.000 1.035 156 S CA 2.472 60.584 58.200 -0.147 0.000 1.031 156 S CB -0.407 62.733 63.200 -0.099 0.000 0.928 156 S HN 0.432 nan 8.310 nan 0.000 0.433 157 T N 2.397 116.892 114.554 -0.100 0.000 2.737 157 T HA -0.046 4.304 4.350 0.000 0.000 0.269 157 T C 1.669 176.345 174.700 -0.040 0.000 1.040 157 T CA 1.616 63.679 62.100 -0.061 0.000 1.142 157 T CB -0.408 68.427 68.868 -0.055 0.000 0.861 157 T HN 0.452 nan 8.240 nan 0.000 0.456 158 I N 0.752 121.289 120.570 -0.055 0.000 2.676 158 I HA -0.034 4.136 4.170 0.000 0.000 0.259 158 I C 1.238 177.393 176.117 0.062 0.000 1.194 158 I CA 0.154 61.473 61.300 0.031 0.000 1.473 158 I CB -0.211 37.860 38.000 0.117 0.000 1.096 158 I HN 0.122 nan 8.210 nan 0.000 0.443 172 E N 2.358 122.573 120.200 0.026 0.000 2.390 172 E HA 0.327 4.677 4.350 0.000 0.000 0.261 172 E C 1.011 177.624 176.600 0.023 0.000 1.076 172 E CA -0.136 56.281 56.400 0.029 0.000 0.905 172 E CB 0.538 30.265 29.700 0.045 0.000 0.984 172 E HN 0.668 nan 8.360 nan 0.000 0.427 173 L N 2.483 123.717 121.223 0.018 0.000 2.465 173 L HA 0.033 4.373 4.340 0.000 0.000 0.224 173 L C 1.067 177.948 176.870 0.018 0.000 1.145 173 L CA 0.505 55.352 54.840 0.012 0.000 0.834 173 L CB -0.004 42.059 42.059 0.007 0.000 0.944 173 L HN 0.587 nan 8.230 nan 0.000 0.451 174 I N -1.353 119.238 120.570 0.035 0.000 3.812 174 I HA 0.068 4.238 4.170 0.000 0.000 0.319 174 I C -0.070 176.100 176.117 0.089 0.000 1.353 174 I CA 0.129 61.462 61.300 0.055 0.000 1.170 174 I CB -0.269 37.768 38.000 0.061 0.000 1.057 174 I HN 0.056 nan 8.210 nan 0.000 0.411 175 S N -0.146 115.587 115.700 0.055 0.000 2.556 175 S HA 0.452 4.922 4.470 0.000 0.000 0.271 175 S C 0.141 174.709 174.600 -0.053 0.000 1.135 175 S CA -0.629 57.583 58.200 0.019 0.000 0.858 175 S CB 3.184 66.450 63.200 0.111 0.000 1.114 175 S HN 0.279 nan 8.310 nan 0.000 0.468 176 E N -0.392 119.723 120.200 -0.142 0.000 2.895 176 E HA 0.084 4.434 4.350 0.000 0.000 0.254 176 E C 0.368 176.887 176.600 -0.136 0.000 1.139 176 E CA 0.474 56.807 56.400 -0.111 0.000 1.832 176 E CB 0.488 30.144 29.700 -0.073 0.000 2.683 176 E HN 0.805 nan 8.360 nan 0.000 1.040 177 C N 0.492 119.685 119.300 -0.178 0.000 3.245 177 C HA 0.497 4.957 4.460 0.000 0.000 0.254 177 C C 0.859 175.719 174.990 -0.218 0.000 1.931 177 C CA -0.664 58.265 59.018 -0.149 0.000 1.726 177 C CB -0.320 27.365 27.740 -0.092 0.000 3.348 177 C HN 0.233 nan 8.230 nan 0.000 0.458 178 D N 1.092 121.233 120.400 -0.433 0.000 2.234 178 D HA -0.064 4.576 4.640 0.000 0.000 0.205 178 D C 1.973 177.993 176.300 -0.467 0.000 0.962 178 D CA 0.799 54.371 54.000 -0.713 0.000 0.855 178 D CB 0.093 39.764 40.800 -1.881 0.000 0.951 178 D HN 0.546 nan 8.370 nan 0.000 0.500 179 L N 1.765 122.809 121.223 -0.298 0.000 1.997 179 L HA -0.255 4.085 4.340 0.000 0.000 0.216 179 L C 1.714 178.604 176.870 0.033 0.000 1.074 179 L CA 1.744 56.581 54.840 -0.005 0.000 0.763 179 L CB -0.490 41.570 42.059 0.002 0.000 0.890 179 L HN 0.052 nan 8.230 nan 0.000 0.434 180 N N -0.704 117.987 118.700 -0.015 0.000 2.043 180 N HA -0.223 4.517 4.740 0.000 0.000 0.193 180 N C 1.514 177.059 175.510 0.059 0.000 1.037 180 N CA 1.768 54.829 53.050 0.018 0.000 0.851 180 N CB -0.571 37.914 38.487 -0.005 0.000 1.027 180 N HN 0.539 nan 8.380 nan 0.000 0.422 181 N N 0.693 119.415 118.700 0.036 0.000 2.069 181 N HA -0.092 4.648 4.740 0.000 0.000 0.191 181 N C 1.850 177.445 175.510 0.142 0.000 1.031 181 N CA 1.093 54.187 53.050 0.072 0.000 0.852 181 N CB -0.055 38.455 38.487 0.039 0.000 1.018 181 N HN 0.093 nan 8.380 nan 0.000 0.423 182 S N 0.849 116.661 115.700 0.187 0.000 2.356 182 S HA -0.020 4.450 4.470 0.000 0.000 0.223 182 S C 1.976 176.746 174.600 0.283 0.000 1.032 182 S CA 0.787 59.146 58.200 0.265 0.000 1.005 182 S CB -0.282 63.141 63.200 0.373 0.000 0.867 182 S HN 0.218 nan 8.310 nan 0.000 0.449 183 L N 1.005 122.385 121.223 0.262 0.000 2.079 183 L HA -0.104 4.236 4.340 0.000 0.000 0.210 183 L C 2.287 179.375 176.870 0.363 0.000 1.081 183 L CA 0.854 55.867 54.840 0.289 0.000 0.752 183 L CB -0.652 41.484 42.059 0.128 0.000 0.896 183 L HN 0.204 nan 8.230 nan 0.000 0.433 184 V N -0.449 119.626 119.914 0.268 0.000 2.358 184 V HA -0.259 3.861 4.120 0.000 0.000 0.246 184 V C 2.035 178.296 176.094 0.278 0.000 1.047 184 V CA 1.807 64.263 62.300 0.260 0.000 1.035 184 V CB -0.430 31.488 31.823 0.159 0.000 0.658 184 V HN 0.390 nan 8.190 nan 0.000 0.452 185 D N 0.216 120.760 120.400 0.241 0.000 2.084 185 D HA -0.112 4.528 4.640 0.000 0.000 0.194 185 D C 2.044 178.493 176.300 0.249 0.000 0.990 185 D CA 1.388 55.516 54.000 0.213 0.000 0.826 185 D CB -0.271 40.634 40.800 0.176 0.000 0.971 185 D HN 0.371 nan 8.370 nan 0.000 0.453 186 I N -0.142 120.605 120.570 0.295 0.000 2.194 186 I HA -0.284 3.886 4.170 0.000 0.000 0.246 186 I C 2.053 178.344 176.117 0.290 0.000 1.093 186 I CA 0.845 62.315 61.300 0.284 0.000 1.355 186 I CB -0.225 37.982 38.000 0.345 0.000 1.046 186 I HN -0.061 nan 8.210 nan 0.000 0.413 187 F N 1.448 121.608 119.950 0.351 0.000 2.186 187 F HA -0.160 4.367 4.527 0.000 0.000 0.299 187 F C 2.369 178.325 175.800 0.260 0.000 1.090 187 F CA 1.322 59.544 58.000 0.370 0.000 1.307 187 F CB -0.507 38.738 39.000 0.408 0.000 1.019 187 F HN 0.099 nan 8.300 nan 0.000 0.489 188 N N 0.270 119.202 118.700 0.387 0.000 2.188 188 N HA -0.161 4.579 4.740 0.000 0.000 0.184 188 N C 1.523 177.150 175.510 0.196 0.000 1.018 188 N CA 1.021 54.219 53.050 0.246 0.000 0.858 188 N CB -0.615 37.975 38.487 0.171 0.000 0.989 188 N HN 0.243 nan 8.380 nan 0.000 0.426 189 N N 1.011 119.814 118.700 0.172 0.000 2.166 189 N HA -0.056 4.684 4.740 0.000 0.000 0.186 189 N C 1.855 177.370 175.510 0.008 0.000 1.019 189 N CA 0.508 53.616 53.050 0.097 0.000 0.856 189 N CB -0.320 38.238 38.487 0.119 0.000 0.993 189 N HN 0.298 nan 8.380 nan 0.000 0.426 190 L N 0.492 121.718 121.223 0.006 0.000 2.093 190 L HA -0.040 4.300 4.340 0.000 0.000 0.208 190 L C 2.105 179.013 176.870 0.064 0.000 1.085 190 L CA 0.671 55.419 54.840 -0.154 0.000 0.755 190 L CB -0.350 41.641 42.059 -0.113 0.000 0.904 190 L HN 0.066 nan 8.230 nan 0.000 0.435 191 I N -0.213 120.548 120.570 0.318 0.000 2.335 191 I HA -0.292 3.878 4.170 0.000 0.000 0.251 191 I C 2.540 178.747 176.117 0.149 0.000 1.129 191 I CA 1.357 62.859 61.300 0.336 0.000 1.402 191 I CB -0.163 38.032 38.000 0.325 0.000 1.069 191 I HN 0.302 nan 8.210 nan 0.000 0.424 192 E N 0.384 120.640 120.200 0.092 0.000 2.112 192 E HA -0.155 4.195 4.350 0.000 0.000 0.190 192 E C 2.337 178.946 176.600 0.015 0.000 0.979 192 E CA 0.852 57.282 56.400 0.050 0.000 0.814 192 E CB 0.075 29.802 29.700 0.046 0.000 0.762 192 E HN 0.414 nan 8.360 nan 0.000 0.460 193 M N 0.431 120.017 119.600 -0.024 0.000 2.175 193 M HA -0.136 4.344 4.480 0.000 0.000 0.264 193 M C 2.073 178.386 176.300 0.023 0.000 1.063 193 M CA 1.218 56.497 55.300 -0.035 0.000 1.119 193 M CB -0.299 32.198 32.600 -0.171 0.000 1.377 193 M HN 0.040 nan 8.290 nan 0.000 0.415 194 N N 1.453 120.160 118.700 0.012 0.000 2.006 194 N HA -0.218 4.522 4.740 0.000 0.000 0.196 194 N C 1.587 177.056 175.510 -0.068 0.000 1.057 194 N CA 2.033 55.013 53.050 -0.118 0.000 0.853 194 N CB -0.190 38.088 38.487 -0.349 0.000 1.051 194 N HN 0.350 nan 8.380 nan 0.000 0.423 195 R N -0.665 119.832 120.500 -0.006 0.000 2.357 195 R HA 0.008 4.348 4.340 0.000 0.000 0.202 195 R C -0.318 175.982 176.300 -0.001 0.000 1.047 195 R CA 0.699 56.803 56.100 0.007 0.000 1.034 195 R CB -0.680 29.643 30.300 0.039 0.000 0.875 195 R HN 0.246 nan 8.270 nan 0.000 0.473 196 D N 1.929 122.326 120.400 -0.004 0.000 2.359 196 D HA 0.007 4.647 4.640 0.000 0.000 0.250 196 D C 0.270 176.561 176.300 -0.015 0.000 1.264 196 D CA -0.035 53.962 54.000 -0.004 0.000 0.911 196 D CB 0.860 41.660 40.800 -0.000 0.000 1.056 196 D HN 0.184 nan 8.370 nan 0.000 0.499 197 E N 2.410 122.601 120.200 -0.015 0.000 2.208 197 E HA -0.292 4.059 4.350 0.000 0.000 0.202 197 E C 1.325 177.914 176.600 -0.019 0.000 1.014 197 E CA 1.402 57.790 56.400 -0.020 0.000 0.819 197 E CB 0.220 29.912 29.700 -0.014 0.000 0.735 197 E HN 0.525 nan 8.360 nan 0.000 0.469 198 K N 0.249 120.643 120.400 -0.011 0.000 2.155 198 K HA -0.014 4.306 4.320 0.000 0.000 0.203 198 K C 0.956 177.553 176.600 -0.005 0.000 1.052 198 K CA 0.177 56.460 56.287 -0.007 0.000 0.948 198 K CB 0.046 32.545 32.500 -0.001 0.000 0.728 198 K HN 0.003 nan 8.250 nan 0.000 0.448 199 N N 1.302 120.000 118.700 -0.005 0.000 2.488 199 N HA 0.046 4.787 4.740 0.000 0.000 0.274 199 N C 0.377 175.884 175.510 -0.005 0.000 1.111 199 N CA 0.145 53.198 53.050 0.006 0.000 0.974 199 N CB 0.973 39.467 38.487 0.010 0.000 1.089 199 N HN 0.006 nan 8.380 nan 0.000 0.465 200 R N 1.995 122.498 120.500 0.004 0.000 2.152 200 R HA -0.069 4.271 4.340 0.000 0.000 0.232 200 R C 0.407 176.672 176.300 -0.058 0.000 1.117 200 R CA 0.689 56.772 56.100 -0.030 0.000 0.981 200 R CB -0.075 30.211 30.300 -0.024 0.000 0.870 200 R HN 0.481 nan 8.270 nan 0.000 0.451 201 F N 1.786 121.632 119.950 -0.173 0.000 2.572 201 F HA 0.068 4.597 4.527 0.003 0.000 0.370 201 F C -0.254 175.385 175.800 -0.268 0.000 1.103 201 F CA 0.553 58.408 58.000 -0.242 0.000 1.286 201 F CB 0.440 39.278 39.000 -0.271 0.000 1.105 201 F HN -0.276 nan 8.300 nan 0.000 0.583 202 K N 6.426 126.090 120.400 -1.226 0.000 2.535 202 K HA 0.202 4.522 4.320 0.000 0.000 0.251 202 K C 0.362 176.223 176.600 -1.232 0.000 0.942 202 K CA -0.682 54.968 56.287 -1.061 0.000 0.798 202 K CB 1.546 33.730 32.500 -0.527 0.000 1.267 202 K HN 0.608 nan 8.250 nan 0.000 0.434 203 F N 0.455 119.941 119.950 -0.775 0.000 2.087 203 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 203 F C 2.254 177.657 175.800 -0.662 0.000 1.100 203 F CA 1.261 59.016 58.000 -0.408 0.000 1.226 203 F CB -0.039 38.993 39.000 0.052 0.000 0.983 203 F HN 0.374 nan 8.300 nan 0.000 0.479 204 V N 0.087 119.549 119.914 -0.754 0.000 2.720 204 V HA -0.255 3.865 4.120 0.000 0.000 0.256 204 V C 1.950 177.664 176.094 -0.633 0.000 1.082 204 V CA 1.843 63.390 62.300 -1.254 0.000 1.101 204 V CB -0.384 30.976 31.823 -0.772 0.000 0.693 204 V HN 0.260 nan 8.190 nan 0.000 0.479 205 K N -0.504 119.617 120.400 -0.464 0.000 2.432 205 K HA 0.146 4.466 4.320 0.000 0.000 0.196 205 K C 0.557 177.017 176.600 -0.234 0.000 1.038 205 K CA 0.011 56.110 56.287 -0.313 0.000 0.986 205 K CB -0.026 32.284 32.500 -0.315 0.000 0.782 205 K HN 0.435 nan 8.250 nan 0.000 0.485 206 L N 1.135 122.217 121.223 -0.235 0.000 2.461 206 L HA 0.021 4.361 4.340 0.000 0.000 0.272 206 L C 1.452 178.228 176.870 -0.158 0.000 1.197 206 L CA -0.078 54.643 54.840 -0.197 0.000 0.836 206 L CB 0.482 42.377 42.059 -0.273 0.000 1.105 206 L HN 0.077 nan 8.230 nan 0.000 0.477 207 I N 1.406 121.911 120.570 -0.109 0.000 2.439 207 I HA -0.200 3.970 4.170 0.000 0.000 0.251 207 I C 1.935 178.093 176.117 0.069 0.000 1.139 207 I CA 0.778 62.085 61.300 0.012 0.000 1.438 207 I CB -0.339 37.708 38.000 0.078 0.000 1.085 207 I HN 0.742 nan 8.210 nan 0.000 0.427 208 H N -0.847 118.316 119.070 0.155 0.000 2.524 208 H HA 0.056 4.612 4.556 -0.001 0.000 0.280 208 H C 0.322 175.760 175.328 0.183 0.000 1.018 208 H CA -0.640 55.499 56.048 0.151 0.000 1.165 208 H CB -0.786 29.067 29.762 0.151 0.000 1.411 208 H HN 0.204 nan 8.280 nan 0.000 0.569 209 Y N 2.658 122.879 120.300 -0.132 0.000 2.903 209 Y HA 0.058 4.607 4.550 -0.000 0.000 0.338 209 Y C -0.233 175.697 175.900 0.050 0.000 1.265 209 Y CA 0.868 58.957 58.100 -0.018 0.000 1.532 209 Y CB 0.354 38.790 38.460 -0.040 0.000 1.293 209 Y HN 0.455 nan 8.280 nan 0.000 0.609 210 D N 4.405 124.519 120.400 -0.478 0.000 2.734 210 D HA 0.110 4.750 4.640 0.000 0.000 0.224 210 D C 0.178 176.273 176.300 -0.342 0.000 1.222 210 D CA -0.578 53.285 54.000 -0.227 0.000 0.761 210 D CB 0.597 41.370 40.800 -0.044 0.000 1.569 210 D HN 0.548 nan 8.370 nan 0.000 0.477 211 I N 1.858 122.318 120.570 -0.183 0.000 2.226 211 I HA -0.184 3.986 4.170 0.000 0.000 0.245 211 I C 1.288 177.341 176.117 -0.107 0.000 1.100 211 I CA 1.442 62.656 61.300 -0.143 0.000 1.374 211 I CB 0.204 38.160 38.000 -0.074 0.000 1.057 211 I HN 0.538 nan 8.210 nan 0.000 0.413 212 E N 0.807 120.965 120.200 -0.070 0.000 2.085 212 E HA -0.238 4.112 4.350 0.000 0.000 0.194 212 E C 2.125 178.716 176.600 -0.016 0.000 0.994 212 E CA 1.110 57.488 56.400 -0.036 0.000 0.801 212 E CB -0.287 29.396 29.700 -0.029 0.000 0.743 212 E HN 0.461 nan 8.360 nan 0.000 0.453 213 L N 0.560 121.763 121.223 -0.033 0.000 2.027 213 L HA -0.202 4.138 4.340 0.000 0.000 0.206 213 L C 2.366 179.211 176.870 -0.042 0.000 1.074 213 L CA 1.508 56.362 54.840 0.024 0.000 0.745 213 L CB -0.232 41.860 42.059 0.056 0.000 0.898 213 L HN 0.126 nan 8.230 nan 0.000 0.433 214 K N 0.187 120.480 120.400 -0.177 0.000 2.044 214 K HA -0.266 4.054 4.320 0.000 0.000 0.210 214 K C 2.119 178.685 176.600 -0.057 0.000 1.049 214 K CA 1.839 58.052 56.287 -0.123 0.000 0.927 214 K CB 0.024 32.423 32.500 -0.168 0.000 0.713 214 K HN 0.251 nan 8.250 nan 0.000 0.443 215 K N -0.247 120.129 120.400 -0.040 0.000 2.026 215 K HA -0.167 4.153 4.320 0.000 0.000 0.208 215 K C 2.001 178.599 176.600 -0.003 0.000 1.048 215 K CA 1.683 57.961 56.287 -0.015 0.000 0.929 215 K CB -0.354 32.144 32.500 -0.004 0.000 0.713 215 K HN 0.116 nan 8.250 nan 0.000 0.439 216 F N 1.613 121.479 119.950 -0.140 0.000 2.065 216 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 216 F C 1.907 177.577 175.800 -0.216 0.000 1.112 216 F CA 1.329 59.215 58.000 -0.190 0.000 1.212 216 F CB -0.580 38.272 39.000 -0.247 0.000 0.975 216 F HN -0.253 nan 8.300 nan 0.000 0.476 217 V N 0.141 119.835 119.914 -0.368 0.000 2.392 217 V HA -0.338 3.782 4.120 0.000 0.000 0.249 217 V C 2.253 178.186 176.094 -0.267 0.000 1.059 217 V CA 2.504 64.541 62.300 -0.440 0.000 1.051 217 V CB -0.665 30.910 31.823 -0.413 0.000 0.658 217 V HN 0.484 nan 8.190 nan 0.000 0.455 218 Q N -1.396 118.308 119.800 -0.160 0.000 2.287 218 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 218 Q C 2.047 177.989 176.000 -0.097 0.000 0.946 218 Q CA 0.932 56.682 55.803 -0.087 0.000 0.868 218 Q CB -0.081 28.638 28.738 -0.033 0.000 0.967 218 Q HN 0.533 nan 8.270 nan 0.000 0.516 219 D N 0.352 120.695 120.400 -0.094 0.000 2.126 219 D HA -0.213 4.427 4.640 0.000 0.000 0.190 219 D C 1.739 177.996 176.300 -0.072 0.000 1.001 219 D CA 1.618 55.583 54.000 -0.059 0.000 0.841 219 D CB 0.212 40.995 40.800 -0.028 0.000 0.949 219 D HN 0.030 nan 8.370 nan 0.000 0.446 220 Q N -1.649 118.077 119.800 -0.124 0.000 2.459 220 Q HA 0.119 4.459 4.340 0.000 0.000 0.260 220 Q C 1.559 177.463 176.000 -0.159 0.000 0.828 220 Q CA 0.081 55.818 55.803 -0.110 0.000 0.987 220 Q CB -0.083 28.610 28.738 -0.073 0.000 1.216 220 Q HN -0.124 nan 8.270 nan 0.000 0.558 221 Q N 1.011 120.626 119.800 -0.308 0.000 2.082 221 Q HA -0.215 4.125 4.340 0.000 0.000 0.211 221 Q C 1.608 177.517 176.000 -0.153 0.000 1.002 221 Q CA 2.097 57.699 55.803 -0.334 0.000 0.868 221 Q CB -0.123 28.242 28.738 -0.621 0.000 0.931 221 Q HN 0.171 nan 8.270 nan 0.000 0.414 222 K N -0.936 119.395 120.400 -0.114 0.000 2.025 222 K HA -0.042 4.278 4.320 0.000 0.000 0.207 222 K C 2.009 178.592 176.600 -0.029 0.000 1.049 222 K CA 1.009 57.272 56.287 -0.040 0.000 0.933 222 K CB -0.333 32.157 32.500 -0.016 0.000 0.714 222 K HN 0.020 nan 8.250 nan 0.000 0.438 223 V N 1.493 121.383 119.914 -0.040 0.000 2.469 223 V HA -0.188 3.932 4.120 0.000 0.000 0.251 223 V C 1.447 177.528 176.094 -0.021 0.000 1.064 223 V CA 1.213 63.498 62.300 -0.025 0.000 1.066 223 V CB -0.536 31.271 31.823 -0.026 0.000 0.667 223 V HN 0.182 nan 8.190 nan 0.000 0.461 224 L N 0.000 121.203 121.223 -0.033 0.000 2.949 224 L HA 0.000 4.340 4.340 0.000 0.000 0.249 224 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 224 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502