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 2dyu_1_B DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCICHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 13 G C 0.000 174.806 174.900 -0.157 0.000 0.946 13 G CA 0.000 44.913 45.100 -0.312 0.000 0.502 14 F N -1.338 118.358 119.950 -0.424 0.000 2.626 14 F HA 0.854 5.380 4.527 -0.002 0.000 0.311 14 F C -1.379 174.250 175.800 -0.284 0.000 1.088 14 F CA -1.571 56.264 58.000 -0.276 0.000 0.949 14 F CB 1.850 40.725 39.000 -0.208 0.000 1.322 14 F HN 0.544 nan 8.300 nan 0.000 0.461 15 L N 3.448 124.606 121.223 -0.109 0.000 2.276 15 L HA 0.711 5.050 4.340 -0.002 0.000 0.286 15 L C -0.930 175.885 176.870 -0.093 0.000 1.061 15 L CA -0.558 54.172 54.840 -0.184 0.000 0.807 15 L CB 1.283 43.303 42.059 -0.065 0.000 1.177 15 L HN 0.757 nan 8.230 nan 0.000 0.429 16 V N 5.297 125.061 119.914 -0.249 0.000 2.769 16 V HA 0.940 5.058 4.120 -0.002 0.000 0.312 16 V C -0.489 175.488 176.094 -0.196 0.000 1.058 16 V CA -0.057 62.160 62.300 -0.139 0.000 0.952 16 V CB 1.783 33.495 31.823 -0.185 0.000 1.019 16 V HN 1.026 nan 8.190 nan 0.000 0.445 17 A N 4.768 127.477 122.820 -0.186 0.000 2.359 17 A HA 0.920 5.239 4.320 -0.002 0.000 0.303 17 A C -0.479 176.961 177.584 -0.240 0.000 1.066 17 A CA -0.112 51.771 52.037 -0.256 0.000 0.730 17 A CB 1.516 20.335 19.000 -0.301 0.000 1.211 17 A HN 1.772 nan 8.150 nan 0.000 0.439 18 A N 2.538 125.233 122.820 -0.208 0.000 2.271 18 A HA 0.678 4.997 4.320 -0.002 0.000 0.317 18 A C -0.790 176.684 177.584 -0.184 0.000 1.245 18 A CA -0.352 51.572 52.037 -0.188 0.000 0.857 18 A CB 0.023 18.966 19.000 -0.095 0.000 1.175 18 A HN 0.629 nan 8.150 nan 0.000 0.512 19 I N 1.991 122.397 120.570 -0.273 0.000 2.304 19 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 19 I C 0.624 176.718 176.117 -0.039 0.000 1.018 19 I CA 0.010 61.193 61.300 -0.196 0.000 1.260 19 I CB 1.214 38.945 38.000 -0.448 0.000 1.390 19 I HN 0.659 nan 8.210 nan 0.000 0.475 20 Q N 5.538 125.342 119.800 0.007 0.000 3.004 20 Q HA 0.131 4.470 4.340 -0.002 0.000 0.256 20 Q C -0.573 175.396 176.000 -0.052 0.000 1.387 20 Q CA -0.229 55.572 55.803 -0.004 0.000 0.962 20 Q CB -0.119 28.600 28.738 -0.031 0.000 1.676 20 Q HN 0.470 nan 8.270 nan 0.000 0.568 21 F N 4.420 124.298 119.950 -0.121 0.000 2.504 21 F HA 0.204 4.730 4.527 -0.002 0.000 0.369 21 F C -2.081 173.536 175.800 -0.306 0.000 1.082 21 F CA -2.419 55.452 58.000 -0.215 0.000 1.216 21 F CB 0.808 39.852 39.000 0.074 0.000 1.108 21 F HN 0.250 nan 8.300 nan 0.000 0.554 22 P HA 0.179 nan 4.420 nan 0.000 0.297 22 P C -1.085 175.687 177.300 -0.880 0.000 1.342 22 P CA -0.261 62.283 63.100 -0.927 0.000 0.801 22 P CB 1.780 32.654 31.700 -1.378 0.000 0.920 23 V N 6.660 126.499 119.914 -0.124 0.000 2.394 23 V HA 0.443 4.562 4.120 -0.002 0.000 0.282 23 V C -2.120 174.105 176.094 0.219 0.000 1.031 23 V CA -2.730 59.636 62.300 0.109 0.000 0.881 23 V CB 1.587 33.626 31.823 0.359 0.000 0.982 23 V HN 0.472 nan 8.190 nan 0.000 0.451 24 P HA 0.284 nan 4.420 nan 0.000 0.277 24 P C -0.059 177.375 177.300 0.223 0.000 1.271 24 P CA -0.463 62.756 63.100 0.198 0.000 0.795 24 P CB 0.901 32.675 31.700 0.124 0.000 1.101 25 I N 0.032 120.718 120.570 0.195 0.000 2.752 25 I HA -0.012 4.157 4.170 -0.002 0.000 0.289 25 I C 0.271 176.492 176.117 0.173 0.000 1.197 25 I CA 0.302 61.710 61.300 0.180 0.000 1.432 25 I CB 0.222 38.305 38.000 0.138 0.000 1.359 25 I HN -0.022 nan 8.210 nan 0.000 0.571 26 V N 7.491 127.533 119.914 0.213 0.000 2.357 26 V HA 0.235 4.354 4.120 -0.002 0.000 0.284 26 V C 0.524 176.820 176.094 0.336 0.000 1.018 26 V CA -0.464 61.971 62.300 0.226 0.000 0.841 26 V CB 1.273 33.232 31.823 0.226 0.000 0.991 26 V HN 0.710 nan 8.190 nan 0.000 0.437 27 N N 2.086 120.942 118.700 0.260 0.000 2.210 27 N HA 0.127 4.866 4.740 -0.002 0.000 0.203 27 N C 0.388 176.106 175.510 0.347 0.000 1.175 27 N CA 0.375 53.613 53.050 0.312 0.000 0.894 27 N CB 1.214 39.800 38.487 0.166 0.000 1.041 27 N HN 0.767 nan 8.380 nan 0.000 0.506 28 S N -1.125 114.672 115.700 0.163 0.000 2.656 28 S HA 0.426 4.895 4.470 -0.002 0.000 0.273 28 S C 0.522 175.016 174.600 -0.176 0.000 1.168 28 S CA -0.672 57.569 58.200 0.068 0.000 0.817 28 S CB 2.684 65.927 63.200 0.071 0.000 1.146 28 S HN -0.106 nan 8.310 nan 0.000 0.475 29 R N 1.455 121.875 120.500 -0.132 0.000 2.120 29 R HA 0.021 4.360 4.340 -0.002 0.000 0.234 29 R C 1.989 178.235 176.300 -0.089 0.000 1.123 29 R CA 2.188 58.194 56.100 -0.155 0.000 0.975 29 R CB -0.734 29.524 30.300 -0.070 0.000 0.866 29 R HN 0.783 nan 8.270 nan 0.000 0.446 30 K N -0.096 120.282 120.400 -0.038 0.000 2.057 30 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 30 K C 0.923 177.532 176.600 0.015 0.000 1.049 30 K CA 1.971 58.256 56.287 -0.004 0.000 0.931 30 K CB -0.142 32.364 32.500 0.010 0.000 0.714 30 K HN 0.154 nan 8.250 nan 0.000 0.440 31 D N 0.880 121.280 120.400 -0.000 0.000 2.144 31 D HA -0.114 4.524 4.640 -0.002 0.000 0.200 31 D C 1.940 178.276 176.300 0.060 0.000 0.978 31 D CA 1.017 55.040 54.000 0.037 0.000 0.833 31 D CB -0.100 40.720 40.800 0.032 0.000 0.961 31 D HN 0.315 nan 8.370 nan 0.000 0.470 32 I N 1.136 121.677 120.570 -0.049 0.000 2.226 32 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 32 I C 1.794 177.903 176.117 -0.012 0.000 1.100 32 I CA 1.054 62.319 61.300 -0.058 0.000 1.374 32 I CB -0.113 37.783 38.000 -0.174 0.000 1.057 32 I HN -0.109 nan 8.210 nan 0.000 0.413 33 D N -0.280 120.112 120.400 -0.014 0.000 2.117 33 D HA -0.227 4.412 4.640 -0.002 0.000 0.197 33 D C 2.028 178.348 176.300 0.034 0.000 0.987 33 D CA 1.233 55.224 54.000 -0.015 0.000 0.829 33 D CB -0.498 40.292 40.800 -0.016 0.000 0.961 33 D HN 0.450 nan 8.370 nan 0.000 0.460 34 H N 0.933 120.008 119.070 0.010 0.000 2.353 34 H HA -0.100 4.455 4.556 -0.002 0.000 0.300 34 H C 1.770 177.153 175.328 0.091 0.000 1.090 34 H CA 1.237 57.313 56.048 0.047 0.000 1.327 34 H CB 0.131 29.926 29.762 0.055 0.000 1.383 34 H HN -0.020 nan 8.280 nan 0.000 0.508 35 N N 0.967 119.746 118.700 0.130 0.000 2.084 35 N HA -0.107 4.632 4.740 -0.002 0.000 0.190 35 N C 2.386 177.927 175.510 0.051 0.000 1.030 35 N CA 1.219 54.361 53.050 0.153 0.000 0.849 35 N CB -0.356 38.260 38.487 0.215 0.000 1.012 35 N HN 0.433 nan 8.380 nan 0.000 0.423 36 I N 1.234 121.800 120.570 -0.006 0.000 2.208 36 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 36 I C 1.993 178.083 176.117 -0.046 0.000 1.097 36 I CA 1.056 62.323 61.300 -0.054 0.000 1.363 36 I CB -0.147 37.733 38.000 -0.200 0.000 1.051 36 I HN 0.092 nan 8.210 nan 0.000 0.413 37 E N 0.076 120.234 120.200 -0.070 0.000 2.150 37 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 37 E C 2.266 178.852 176.600 -0.023 0.000 0.985 37 E CA 1.186 57.555 56.400 -0.052 0.000 0.814 37 E CB -0.340 29.323 29.700 -0.062 0.000 0.752 37 E HN 0.345 nan 8.360 nan 0.000 0.466 38 S N 0.431 116.104 115.700 -0.045 0.000 2.355 38 S HA -0.094 4.375 4.470 -0.002 0.000 0.222 38 S C 2.099 176.855 174.600 0.260 0.000 1.031 38 S CA 0.653 58.935 58.200 0.136 0.000 0.993 38 S CB -0.157 63.197 63.200 0.258 0.000 0.859 38 S HN 0.150 nan 8.310 nan 0.000 0.453 39 I N 1.317 121.907 120.570 0.034 0.000 2.163 39 I HA -0.211 3.957 4.170 -0.002 0.000 0.243 39 I C 2.152 178.198 176.117 -0.118 0.000 1.085 39 I CA 1.404 62.504 61.300 -0.334 0.000 1.347 39 I CB -0.356 37.225 38.000 -0.699 0.000 1.044 39 I HN 0.345 nan 8.210 nan 0.000 0.408 40 I N 0.131 120.693 120.570 -0.013 0.000 2.179 40 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 40 I C 2.710 178.885 176.117 0.097 0.000 1.088 40 I CA 1.386 62.702 61.300 0.026 0.000 1.357 40 I CB -0.436 37.603 38.000 0.065 0.000 1.051 40 I HN 0.150 nan 8.210 nan 0.000 0.409 41 R N 0.174 120.769 120.500 0.158 0.000 2.091 41 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 41 R C 2.310 178.730 176.300 0.200 0.000 1.136 41 R CA 2.022 58.236 56.100 0.190 0.000 0.959 41 R CB -0.822 29.548 30.300 0.117 0.000 0.856 41 R HN 0.371 nan 8.270 nan 0.000 0.437 42 T N 2.058 116.768 114.554 0.260 0.000 2.746 42 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 42 T C 1.857 176.748 174.700 0.319 0.000 1.039 42 T CA 1.090 63.404 62.100 0.357 0.000 1.142 42 T CB -0.224 69.046 68.868 0.670 0.000 0.866 42 T HN 0.190 nan 8.240 nan 0.000 0.444 43 L N 0.400 121.810 121.223 0.312 0.000 1.989 43 L HA -0.206 4.132 4.340 -0.002 0.000 0.211 43 L C 2.756 179.662 176.870 0.060 0.000 1.071 43 L CA 1.734 56.688 54.840 0.189 0.000 0.749 43 L CB -0.355 41.757 42.059 0.087 0.000 0.890 43 L HN 0.340 nan 8.230 nan 0.000 0.431 44 H N -0.349 118.817 119.070 0.159 0.000 2.353 44 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 44 H C 2.233 177.618 175.328 0.095 0.000 1.090 44 H CA 1.350 57.463 56.048 0.107 0.000 1.327 44 H CB -0.442 29.366 29.762 0.077 0.000 1.383 44 H HN 0.543 nan 8.280 nan 0.000 0.508 45 A N 0.518 123.464 122.820 0.210 0.000 1.940 45 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 45 A C 2.599 180.270 177.584 0.146 0.000 1.176 45 A CA 2.079 54.198 52.037 0.136 0.000 0.631 45 A CB -0.815 18.241 19.000 0.094 0.000 0.814 45 A HN 0.404 nan 8.150 nan 0.000 0.446 46 T N -0.517 114.144 114.554 0.178 0.000 2.777 46 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 46 T C 2.045 176.886 174.700 0.235 0.000 1.040 46 T CA 1.749 63.981 62.100 0.221 0.000 1.141 46 T CB -0.132 68.820 68.868 0.139 0.000 0.868 46 T HN 0.496 nan 8.240 nan 0.000 0.444 47 K N 1.802 122.305 120.400 0.172 0.000 2.097 47 K HA 0.179 4.498 4.320 -0.002 0.000 0.205 47 K C 2.215 178.891 176.600 0.128 0.000 1.050 47 K CA 1.216 57.596 56.287 0.154 0.000 0.938 47 K CB -0.695 31.891 32.500 0.144 0.000 0.718 47 K HN 0.236 nan 8.250 nan 0.000 0.442 48 A N -0.056 122.830 122.820 0.111 0.000 1.877 48 A HA -0.018 4.300 4.320 -0.002 0.000 0.216 48 A C 2.400 179.990 177.584 0.009 0.000 1.186 48 A CA 1.859 53.931 52.037 0.058 0.000 0.620 48 A CB -1.267 17.763 19.000 0.051 0.000 0.822 48 A HN 0.462 nan 8.150 nan 0.000 0.443 49 G N -2.355 106.442 108.800 -0.006 0.000 2.430 49 G HA2 0.088 4.047 3.960 -0.002 0.000 0.216 49 G HA3 0.088 4.047 3.960 -0.002 0.000 0.216 49 G C 0.309 174.976 174.900 -0.389 0.000 1.146 49 G CA 0.543 45.525 45.100 -0.197 0.000 0.793 49 G HN 0.488 nan 8.290 nan 0.000 0.537 50 Y N 0.796 121.110 120.300 0.023 0.000 2.863 50 Y HA 0.314 4.863 4.550 -0.002 0.000 0.348 50 Y C -1.520 174.395 175.900 0.024 0.000 1.028 50 Y CA -2.356 55.756 58.100 0.019 0.000 1.213 50 Y CB 1.971 40.438 38.460 0.012 0.000 1.120 50 Y HN 0.018 nan 8.280 nan 0.000 0.598 51 P HA -0.154 nan 4.420 nan 0.000 0.219 51 P C 1.411 178.765 177.300 0.091 0.000 1.146 51 P CA 1.546 64.695 63.100 0.081 0.000 0.808 51 P CB 0.363 32.090 31.700 0.045 0.000 0.779 52 G N -0.223 108.639 108.800 0.104 0.000 2.985 52 G HA2 0.034 3.993 3.960 -0.002 0.000 0.209 52 G HA3 0.034 3.993 3.960 -0.002 0.000 0.209 52 G C 0.373 175.329 174.900 0.094 0.000 1.165 52 G CA -0.099 45.053 45.100 0.088 0.000 0.776 52 G HN 0.282 nan 8.290 nan 0.000 0.541 53 V N 0.642 120.622 119.914 0.110 0.000 2.585 53 V HA 0.184 4.303 4.120 -0.002 0.000 0.296 53 V C 0.674 176.827 176.094 0.098 0.000 1.035 53 V CA 0.432 62.783 62.300 0.085 0.000 1.084 53 V CB 1.063 32.920 31.823 0.056 0.000 0.953 53 V HN 0.522 nan 8.190 nan 0.000 0.483 54 E N 4.907 125.184 120.200 0.128 0.000 2.514 54 E HA 0.238 4.587 4.350 -0.002 0.000 0.215 54 E C -0.703 175.972 176.600 0.125 0.000 0.946 54 E CA -0.218 56.257 56.400 0.125 0.000 1.038 54 E CB 1.168 30.915 29.700 0.078 0.000 1.069 54 E HN 0.450 nan 8.360 nan 0.000 0.503 55 L N 1.479 122.764 121.223 0.104 0.000 2.476 55 L HA 0.462 4.801 4.340 -0.002 0.000 0.269 55 L C -1.748 175.108 176.870 -0.024 0.000 0.965 55 L CA -0.515 54.357 54.840 0.052 0.000 0.845 55 L CB 1.507 43.599 42.059 0.054 0.000 1.259 55 L HN -0.106 nan 8.230 nan 0.000 0.403 56 I N 6.307 126.825 120.570 -0.086 0.000 2.418 56 I HA 0.475 4.644 4.170 -0.002 0.000 0.287 56 I C -0.734 175.176 176.117 -0.344 0.000 1.008 56 I CA -0.455 60.717 61.300 -0.213 0.000 1.104 56 I CB 1.818 39.718 38.000 -0.167 0.000 1.264 56 I HN 0.482 nan 8.210 nan 0.000 0.438 57 I N 6.045 126.360 120.570 -0.426 0.000 2.389 57 I HA 0.401 4.570 4.170 -0.002 0.000 0.288 57 I C -0.795 175.015 176.117 -0.512 0.000 0.999 57 I CA -0.406 60.664 61.300 -0.384 0.000 1.129 57 I CB 1.320 39.182 38.000 -0.230 0.000 1.288 57 I HN 0.311 nan 8.210 nan 0.000 0.444 58 F N 6.878 126.634 119.950 -0.322 0.000 2.425 58 F HA 0.548 5.074 4.527 -0.002 0.000 0.331 58 F C -2.074 173.628 175.800 -0.164 0.000 1.085 58 F CA -2.126 55.726 58.000 -0.247 0.000 1.028 58 F CB 1.079 39.865 39.000 -0.358 0.000 1.177 58 F HN 0.221 nan 8.300 nan 0.000 0.487 59 P HA 0.085 nan 4.420 nan 0.000 0.276 59 P C -0.812 176.490 177.300 0.003 0.000 1.261 59 P CA -0.679 62.450 63.100 0.047 0.000 0.800 59 P CB 0.526 32.278 31.700 0.087 0.000 1.066 60 E N 0.083 120.228 120.200 -0.091 0.000 2.442 60 E HA -0.097 4.251 4.350 -0.002 0.000 0.262 60 E C -0.406 176.097 176.600 -0.163 0.000 1.004 60 E CA 0.180 56.411 56.400 -0.281 0.000 0.928 60 E CB -0.148 29.254 29.700 -0.496 0.000 0.937 60 E HN 0.394 nan 8.360 nan 0.000 0.446 61 Y N 0.302 120.591 120.300 -0.018 0.000 4.907 61 Y HA -0.322 4.227 4.550 -0.002 0.000 0.246 61 Y C 1.721 177.690 175.900 0.115 0.000 0.968 61 Y CA 1.006 59.136 58.100 0.049 0.000 1.961 61 Y CB -2.512 35.966 38.460 0.031 0.000 1.487 61 Y HN 0.595 nan 8.280 nan 0.000 0.575 62 S N -2.537 113.282 115.700 0.198 0.000 2.453 62 S HA -0.117 4.352 4.470 -0.002 0.000 0.231 62 S C 1.681 176.352 174.600 0.118 0.000 1.005 62 S CA 1.360 59.677 58.200 0.196 0.000 0.949 62 S CB -0.206 63.028 63.200 0.056 0.000 0.774 62 S HN 0.529 nan 8.310 nan 0.000 0.510 63 T N 1.974 116.596 114.554 0.114 0.000 2.852 63 T HA 0.083 4.431 4.350 -0.002 0.000 0.256 63 T C 1.570 176.354 174.700 0.140 0.000 1.038 63 T CA 1.082 63.252 62.100 0.117 0.000 1.141 63 T CB -0.203 68.746 68.868 0.136 0.000 0.869 63 T HN 0.469 nan 8.240 nan 0.000 0.439 64 Q N -0.049 119.863 119.800 0.187 0.000 2.247 64 Q HA 0.450 4.789 4.340 -0.002 0.000 0.211 64 Q C 1.012 177.184 176.000 0.287 0.000 0.861 64 Q CA 0.045 55.964 55.803 0.194 0.000 0.949 64 Q CB 1.014 29.895 28.738 0.238 0.000 1.115 64 Q HN 0.536 nan 8.270 nan 0.000 0.507 65 G N 1.199 110.182 108.800 0.306 0.000 2.645 65 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.246 65 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.246 65 G C -0.679 174.368 174.900 0.244 0.000 1.322 65 G CA -0.515 44.765 45.100 0.299 0.000 0.898 65 G HN 0.244 nan 8.290 nan 0.000 0.573 66 L N 1.196 122.478 121.223 0.098 0.000 2.556 66 L HA 0.376 4.715 4.340 -0.002 0.000 0.243 66 L C -0.035 176.704 176.870 -0.219 0.000 1.331 66 L CA -0.593 54.130 54.840 -0.195 0.000 0.927 66 L CB 0.559 42.287 42.059 -0.553 0.000 1.219 66 L HN 0.567 nan 8.230 nan 0.000 0.490 67 N N 0.589 119.218 118.700 -0.118 0.000 2.609 67 N HA 0.097 4.836 4.740 -0.002 0.000 0.234 67 N C 1.047 176.195 175.510 -0.605 0.000 1.001 67 N CA -0.183 52.739 53.050 -0.214 0.000 0.926 67 N CB 1.299 39.801 38.487 0.024 0.000 1.130 67 N HN 0.423 nan 8.380 nan 0.000 0.510 68 T N -0.395 113.633 114.554 -0.878 0.000 3.163 68 T HA 0.081 4.430 4.350 -0.002 0.000 0.260 68 T C 1.303 175.629 174.700 -0.624 0.000 1.156 68 T CA 0.580 61.873 62.100 -1.345 0.000 1.072 68 T CB 0.095 68.352 68.868 -1.018 0.000 0.937 68 T HN 0.326 nan 8.240 nan 0.000 0.528 69 A N 0.890 123.472 122.820 -0.397 0.000 2.220 69 A HA 0.323 4.642 4.320 -0.002 0.000 0.211 69 A C 2.144 179.606 177.584 -0.204 0.000 1.176 69 A CA -0.012 51.896 52.037 -0.215 0.000 0.834 69 A CB 0.128 19.033 19.000 -0.159 0.000 0.868 69 A HN 0.312 nan 8.150 nan 0.000 0.488 70 K N -1.352 118.842 120.400 -0.344 0.000 2.538 70 K HA 0.039 4.358 4.320 -0.002 0.000 0.215 70 K C 1.210 177.536 176.600 -0.457 0.000 1.345 70 K CA 0.350 56.285 56.287 -0.587 0.000 0.985 70 K CB 0.018 31.752 32.500 -1.278 0.000 1.116 70 K HN 0.733 nan 8.250 nan 0.000 0.582 71 W N 1.255 122.366 121.300 -0.316 0.000 2.721 71 W HA 0.070 4.728 4.660 -0.002 0.000 0.245 71 W C 0.742 177.364 176.519 0.172 0.000 1.276 71 W CA 0.073 57.456 57.345 0.063 0.000 1.342 71 W CB -1.179 28.437 29.460 0.260 0.000 1.135 71 W HN -0.129 nan 8.180 nan 0.000 0.654 72 L N 1.831 123.244 121.223 0.317 0.000 2.640 72 L HA 0.121 4.460 4.340 -0.002 0.000 0.230 72 L C 1.416 178.353 176.870 0.111 0.000 1.123 72 L CA 0.319 55.224 54.840 0.109 0.000 0.900 72 L CB -0.470 41.608 42.059 0.033 0.000 1.146 72 L HN -0.068 nan 8.230 nan 0.000 0.484 73 S N -1.183 114.594 115.700 0.129 0.000 2.592 73 S HA 0.097 4.566 4.470 -0.002 0.000 0.271 73 S C 1.078 175.790 174.600 0.187 0.000 1.326 73 S CA -0.651 57.623 58.200 0.123 0.000 1.024 73 S CB 1.378 64.630 63.200 0.087 0.000 0.921 73 S HN 0.073 nan 8.310 nan 0.000 0.527 74 E N 1.240 121.524 120.200 0.140 0.000 2.153 74 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 74 E C 1.784 178.482 176.600 0.163 0.000 0.988 74 E CA 1.353 57.828 56.400 0.126 0.000 0.811 74 E CB -0.367 29.381 29.700 0.080 0.000 0.746 74 E HN 0.966 nan 8.360 nan 0.000 0.466 75 E N -0.515 119.816 120.200 0.217 0.000 2.204 75 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 75 E C 1.164 177.911 176.600 0.246 0.000 0.990 75 E CA 0.740 57.277 56.400 0.229 0.000 0.821 75 E CB -0.020 29.858 29.700 0.296 0.000 0.750 75 E HN 0.136 nan 8.360 nan 0.000 0.477 76 F N 0.300 120.315 119.950 0.108 0.000 2.749 76 F HA 0.268 4.794 4.527 -0.002 0.000 0.300 76 F C 0.534 176.415 175.800 0.136 0.000 1.103 76 F CA 0.112 58.198 58.000 0.143 0.000 1.342 76 F CB 0.432 39.558 39.000 0.210 0.000 1.098 76 F HN -0.103 nan 8.300 nan 0.000 0.586 77 L N 1.167 122.538 121.223 0.247 0.000 2.325 77 L HA 0.438 4.777 4.340 -0.002 0.000 0.279 77 L C -0.373 176.544 176.870 0.079 0.000 1.054 77 L CA -0.477 54.459 54.840 0.159 0.000 0.804 77 L CB 1.458 43.599 42.059 0.137 0.000 1.200 77 L HN -0.165 nan 8.230 nan 0.000 0.436 78 L N 1.202 122.454 121.223 0.048 0.000 2.323 78 L HA 0.542 4.881 4.340 -0.002 0.000 0.265 78 L C -0.893 175.980 176.870 0.006 0.000 1.012 78 L CA -1.059 53.786 54.840 0.008 0.000 0.820 78 L CB 2.063 44.111 42.059 -0.019 0.000 1.334 78 L HN 0.472 nan 8.230 nan 0.000 0.427 79 D N 0.814 121.208 120.400 -0.010 0.000 2.193 79 D HA 0.442 5.081 4.640 -0.002 0.000 0.249 79 D C -0.735 175.555 176.300 -0.017 0.000 1.034 79 D CA -0.152 53.844 54.000 -0.007 0.000 0.902 79 D CB 2.695 43.487 40.800 -0.013 0.000 1.182 79 D HN 0.016 nan 8.370 nan 0.000 0.436 80 V N 3.691 123.599 119.914 -0.010 0.000 2.380 80 V HA 0.280 4.399 4.120 -0.002 0.000 0.286 80 V C -2.013 174.071 176.094 -0.017 0.000 1.015 80 V CA -1.287 61.005 62.300 -0.014 0.000 0.834 80 V CB 1.515 33.332 31.823 -0.010 0.000 1.009 80 V HN 0.446 nan 8.190 nan 0.000 0.428 81 P HA 0.693 nan 4.420 nan 0.000 0.276 81 P C -0.033 177.244 177.300 -0.038 0.000 1.261 81 P CA 0.043 63.126 63.100 -0.029 0.000 0.800 81 P CB 1.976 33.660 31.700 -0.028 0.000 1.066 82 G N -0.281 108.485 108.800 -0.058 0.000 2.554 82 G HA2 0.289 4.248 3.960 -0.002 0.000 0.306 82 G HA3 0.289 4.248 3.960 -0.002 0.000 0.306 82 G C 0.382 175.224 174.900 -0.096 0.000 1.320 82 G CA -0.450 44.610 45.100 -0.066 0.000 0.800 82 G HN 0.458 nan 8.290 nan 0.000 0.481 83 K N -0.310 120.031 120.400 -0.098 0.000 2.147 83 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 83 K C 1.559 178.049 176.600 -0.184 0.000 1.049 83 K CA 2.006 58.222 56.287 -0.117 0.000 0.936 83 K CB 0.036 32.479 32.500 -0.096 0.000 0.722 83 K HN 0.333 nan 8.250 nan 0.000 0.446 84 E N 1.263 121.328 120.200 -0.225 0.000 2.072 84 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 84 E C 2.209 178.485 176.600 -0.540 0.000 0.982 84 E CA 1.988 58.156 56.400 -0.387 0.000 0.803 84 E CB -0.443 29.044 29.700 -0.355 0.000 0.755 84 E HN 0.621 nan 8.360 nan 0.000 0.453 85 T N -0.458 113.902 114.554 -0.324 0.000 2.833 85 T HA -0.128 4.221 4.350 -0.002 0.000 0.269 85 T C 1.551 176.136 174.700 -0.192 0.000 1.054 85 T CA 0.920 62.886 62.100 -0.223 0.000 1.135 85 T CB -0.119 68.701 68.868 -0.080 0.000 0.869 85 T HN -0.071 nan 8.240 nan 0.000 0.466 86 E N 1.442 121.538 120.200 -0.173 0.000 2.110 86 E HA 0.037 4.386 4.350 -0.002 0.000 0.193 86 E C 2.288 178.800 176.600 -0.146 0.000 0.988 86 E CA 0.678 57.002 56.400 -0.127 0.000 0.804 86 E CB -0.469 29.170 29.700 -0.101 0.000 0.745 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 L N -0.177 120.906 121.223 -0.233 0.000 2.056 87 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 87 L C 2.493 179.249 176.870 -0.189 0.000 1.078 87 L CA 1.062 55.766 54.840 -0.228 0.000 0.749 87 L CB -0.554 41.319 42.059 -0.311 0.000 0.901 87 L HN 0.107 nan 8.230 nan 0.000 0.433 88 Y N 0.197 120.289 120.300 -0.347 0.000 2.181 88 Y HA -0.216 4.332 4.550 -0.002 0.000 0.288 88 Y C 2.679 178.399 175.900 -0.300 0.000 1.146 88 Y CA 0.673 58.445 58.100 -0.547 0.000 1.164 88 Y CB -1.200 36.583 38.460 -1.129 0.000 0.982 88 Y HN 0.126 nan 8.280 nan 0.000 0.515 89 A N 0.162 122.956 122.820 -0.044 0.000 1.877 89 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 89 A C 2.358 179.942 177.584 -0.000 0.000 1.186 89 A CA 2.015 54.046 52.037 -0.011 0.000 0.620 89 A CB -0.736 18.248 19.000 -0.027 0.000 0.822 89 A HN 0.432 nan 8.150 nan 0.000 0.443 90 K N -0.277 120.116 120.400 -0.012 0.000 2.103 90 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 90 K C 2.088 178.725 176.600 0.062 0.000 1.048 90 K CA 1.357 57.651 56.287 0.012 0.000 0.930 90 K CB -0.338 32.159 32.500 -0.004 0.000 0.716 90 K HN 0.364 nan 8.250 nan 0.000 0.444 91 A N 0.738 123.600 122.820 0.071 0.000 1.898 91 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 91 A C 2.410 180.041 177.584 0.078 0.000 1.181 91 A CA 1.528 53.627 52.037 0.104 0.000 0.620 91 A CB -0.941 18.061 19.000 0.003 0.000 0.819 91 A HN 0.565 nan 8.150 nan 0.000 0.442 92 C N -0.805 118.538 119.300 0.072 0.000 2.425 92 C HA -0.039 4.420 4.460 -0.002 0.000 0.277 92 C C 2.675 177.684 174.990 0.031 0.000 1.280 92 C CA 1.326 60.384 59.018 0.067 0.000 1.744 92 C CB -0.973 26.820 27.740 0.089 0.000 1.989 92 C HN 0.701 nan 8.230 nan 0.000 0.491 93 K N 0.880 121.297 120.400 0.028 0.000 2.025 93 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 93 K C 1.922 178.546 176.600 0.039 0.000 1.049 93 K CA 1.417 57.711 56.287 0.011 0.000 0.933 93 K CB -0.103 32.399 32.500 0.002 0.000 0.714 93 K HN 0.533 nan 8.250 nan 0.000 0.438 94 E N -0.242 120.011 120.200 0.087 0.000 2.072 94 E HA -0.149 4.199 4.350 -0.002 0.000 0.191 94 E C 1.754 178.433 176.600 0.133 0.000 0.985 94 E CA 1.111 57.575 56.400 0.106 0.000 0.801 94 E CB -0.028 29.753 29.700 0.134 0.000 0.750 94 E HN 0.377 nan 8.360 nan 0.000 0.452 95 A N 0.709 123.644 122.820 0.191 0.000 2.169 95 A HA -0.048 4.270 4.320 -0.002 0.000 0.212 95 A C 0.320 177.957 177.584 0.088 0.000 1.153 95 A CA 0.187 52.328 52.037 0.173 0.000 0.756 95 A CB 0.103 19.209 19.000 0.175 0.000 0.813 95 A HN -0.009 nan 8.150 nan 0.000 0.471 96 K N -0.975 119.454 120.400 0.049 0.000 3.244 96 K HA -0.131 4.188 4.320 -0.002 0.000 0.270 96 K C -0.289 176.312 176.600 0.001 0.000 1.016 96 K CA 1.023 57.314 56.287 0.006 0.000 0.754 96 K CB -2.857 29.652 32.500 0.015 0.000 1.326 96 K HN 1.125 nan 8.250 nan 0.000 0.465 97 V N -3.376 116.532 119.914 -0.010 0.000 3.130 97 V HA 0.640 4.759 4.120 -0.002 0.000 0.310 97 V C -0.047 176.016 176.094 -0.051 0.000 1.158 97 V CA -1.341 60.971 62.300 0.020 0.000 1.029 97 V CB 1.862 33.723 31.823 0.064 0.000 1.057 97 V HN 0.145 nan 8.190 nan 0.000 0.436 98 Y N 0.888 121.163 120.300 -0.041 0.000 2.319 98 Y HA 0.711 5.260 4.550 -0.002 0.000 0.328 98 Y C 1.057 176.918 175.900 -0.064 0.000 1.133 98 Y CA 0.897 58.966 58.100 -0.052 0.000 1.265 98 Y CB 1.632 40.027 38.460 -0.109 0.000 1.218 98 Y HN 1.061 nan 8.280 nan 0.000 0.508 99 G N 1.557 110.400 108.800 0.072 0.000 2.524 99 G HA2 0.599 4.558 3.960 -0.002 0.000 0.310 99 G HA3 0.599 4.558 3.960 -0.002 0.000 0.310 99 G C -1.880 172.793 174.900 -0.379 0.000 1.279 99 G CA -0.738 44.253 45.100 -0.180 0.000 0.974 99 G HN 0.446 nan 8.290 nan 0.000 0.484 100 V N 1.232 120.746 119.914 -0.667 0.000 2.448 100 V HA 0.651 4.770 4.120 -0.002 0.000 0.295 100 V C -0.997 174.640 176.094 -0.762 0.000 1.025 100 V CA -0.568 61.438 62.300 -0.489 0.000 0.859 100 V CB 0.869 32.541 31.823 -0.250 0.000 0.988 100 V HN 0.576 nan 8.190 nan 0.000 0.431 101 F N 1.647 121.536 119.950 -0.101 0.000 2.577 101 F HA 0.661 5.187 4.527 -0.002 0.000 0.318 101 F C 0.350 176.080 175.800 -0.116 0.000 1.065 101 F CA -0.718 57.159 58.000 -0.205 0.000 0.929 101 F CB 2.268 41.003 39.000 -0.441 0.000 1.237 101 F HN 0.385 nan 8.300 nan 0.000 0.468 102 S N 2.935 118.672 115.700 0.060 0.000 2.456 102 S HA 0.812 5.281 4.470 -0.002 0.000 0.316 102 S C -1.041 173.566 174.600 0.012 0.000 1.089 102 S CA -0.324 57.868 58.200 -0.015 0.000 1.101 102 S CB 0.079 63.226 63.200 -0.088 0.000 0.995 102 S HN 0.527 nan 8.310 nan 0.000 0.468 103 I N 4.747 125.301 120.570 -0.027 0.000 2.499 103 I HA 0.327 4.496 4.170 -0.002 0.000 0.288 103 I C -0.572 175.472 176.117 -0.121 0.000 1.048 103 I CA -0.791 60.497 61.300 -0.020 0.000 1.062 103 I CB 2.070 40.085 38.000 0.024 0.000 1.238 103 I HN 0.443 nan 8.210 nan 0.000 0.426 104 M N 5.528 125.053 119.600 -0.125 0.000 2.266 104 M HA 0.188 4.667 4.480 -0.002 0.000 0.340 104 M C 0.064 176.316 176.300 -0.079 0.000 1.486 104 M CA 0.194 55.341 55.300 -0.256 0.000 1.209 104 M CB -0.228 32.240 32.600 -0.219 0.000 1.714 104 M HN 0.495 nan 8.290 nan 0.000 0.459 105 E N 3.641 123.802 120.200 -0.064 0.000 2.146 105 E HA 0.217 4.566 4.350 -0.002 0.000 0.282 105 E C -0.246 176.394 176.600 0.067 0.000 0.989 105 E CA -0.660 55.756 56.400 0.028 0.000 0.799 105 E CB 1.214 30.947 29.700 0.056 0.000 1.088 105 E HN 0.553 nan 8.360 nan 0.000 0.397 106 R N 4.511 125.043 120.500 0.052 0.000 2.504 106 R HA -0.084 4.255 4.340 -0.002 0.000 0.291 106 R C -0.120 176.198 176.300 0.031 0.000 0.974 106 R CA -0.032 56.088 56.100 0.034 0.000 1.077 106 R CB 0.283 30.600 30.300 0.027 0.000 0.926 106 R HN 0.486 nan 8.270 nan 0.000 0.407 107 N N 5.126 123.799 118.700 -0.045 0.000 2.452 107 N HA 0.026 4.765 4.740 -0.002 0.000 0.266 107 N C -1.830 173.659 175.510 -0.035 0.000 1.175 107 N CA -1.548 51.455 53.050 -0.079 0.000 0.945 107 N CB 1.447 39.745 38.487 -0.315 0.000 1.063 107 N HN 0.478 nan 8.380 nan 0.000 0.472 108 P HA -0.114 nan 4.420 nan 0.000 0.217 108 P C -0.139 177.142 177.300 -0.031 0.000 1.148 108 P CA 1.142 64.242 63.100 0.000 0.000 0.828 108 P CB 0.149 31.860 31.700 0.018 0.000 0.783 109 D N -0.781 119.582 120.400 -0.061 0.000 2.374 109 D HA 0.028 4.667 4.640 -0.002 0.000 0.240 109 D C 1.017 177.246 176.300 -0.119 0.000 1.229 109 D CA 0.093 54.037 54.000 -0.094 0.000 0.895 109 D CB 0.397 41.117 40.800 -0.132 0.000 1.046 109 D HN 0.003 nan 8.370 nan 0.000 0.498 110 S N 2.769 118.421 115.700 -0.081 0.000 2.469 110 S HA -0.154 4.314 4.470 -0.002 0.000 0.238 110 S C 1.423 175.970 174.600 -0.088 0.000 0.998 110 S CA 0.543 58.698 58.200 -0.075 0.000 0.957 110 S CB -0.248 62.926 63.200 -0.044 0.000 0.764 110 S HN 0.565 nan 8.310 nan 0.000 0.514 111 N N 1.132 119.775 118.700 -0.096 0.000 2.331 111 N HA 0.023 4.762 4.740 -0.002 0.000 0.180 111 N C 0.161 175.589 175.510 -0.136 0.000 1.019 111 N CA 0.666 53.663 53.050 -0.088 0.000 0.881 111 N CB 0.092 38.540 38.487 -0.066 0.000 0.972 111 N HN 0.492 nan 8.380 nan 0.000 0.435 112 K N 1.312 121.573 120.400 -0.232 0.000 2.098 112 K HA 0.209 4.527 4.320 -0.002 0.000 0.258 112 K C -0.516 175.874 176.600 -0.349 0.000 0.973 112 K CA -0.788 55.279 56.287 -0.367 0.000 0.898 112 K CB 0.879 32.930 32.500 -0.748 0.000 1.057 112 K HN -0.076 nan 8.250 nan 0.000 0.447 113 N N 2.622 121.139 118.700 -0.305 0.000 2.416 113 N HA 0.085 4.823 4.740 -0.002 0.000 0.246 113 N C -2.356 172.973 175.510 -0.302 0.000 1.260 113 N CA -1.263 51.608 53.050 -0.299 0.000 0.897 113 N CB 0.115 38.432 38.487 -0.283 0.000 1.110 113 N HN 0.332 nan 8.380 nan 0.000 0.439 114 P HA 0.056 nan 4.420 nan 0.000 0.272 114 P C -0.806 176.473 177.300 -0.035 0.000 1.240 114 P CA 0.205 63.253 63.100 -0.086 0.000 0.791 114 P CB 0.374 32.159 31.700 0.141 0.000 0.978 115 Y N -0.676 119.664 120.300 0.067 0.000 2.403 115 Y HA 0.293 4.841 4.550 -0.002 0.000 0.323 115 Y C 1.333 177.066 175.900 -0.279 0.000 1.226 115 Y CA -0.334 57.759 58.100 -0.011 0.000 1.235 115 Y CB 0.568 38.985 38.460 -0.072 0.000 1.248 115 Y HN 0.271 nan 8.280 nan 0.000 0.489 116 N N 1.176 119.746 118.700 -0.217 0.000 2.462 116 N HA 0.208 4.947 4.740 -0.002 0.000 0.242 116 N C -1.399 173.936 175.510 -0.292 0.000 1.010 116 N CA 0.044 52.745 53.050 -0.582 0.000 0.939 116 N CB 0.619 38.663 38.487 -0.738 0.000 1.127 116 N HN 0.657 nan 8.380 nan 0.000 0.509 117 T N 1.590 115.997 114.554 -0.245 0.000 2.856 117 T HA 0.752 5.101 4.350 -0.002 0.000 0.283 117 T C -0.628 174.029 174.700 -0.073 0.000 1.008 117 T CA -0.594 61.422 62.100 -0.140 0.000 0.997 117 T CB 1.564 70.373 68.868 -0.098 0.000 0.992 117 T HN 0.544 nan 8.240 nan 0.000 0.454 118 A N 2.915 125.742 122.820 0.012 0.000 2.355 118 A HA 0.895 5.213 4.320 -0.002 0.000 0.317 118 A C -0.505 177.125 177.584 0.077 0.000 1.094 118 A CA -0.910 51.158 52.037 0.051 0.000 0.764 118 A CB 0.599 19.646 19.000 0.079 0.000 1.230 118 A HN 0.932 nan 8.150 nan 0.000 0.448 119 I N -0.649 119.975 120.570 0.090 0.000 2.689 119 I HA 0.736 4.905 4.170 -0.002 0.000 0.299 119 I C -1.083 175.103 176.117 0.114 0.000 1.059 119 I CA -1.014 60.352 61.300 0.110 0.000 1.055 119 I CB 2.018 40.097 38.000 0.131 0.000 1.243 119 I HN 0.455 nan 8.210 nan 0.000 0.425 120 I N 5.349 125.979 120.570 0.099 0.000 2.378 120 I HA 0.477 4.646 4.170 -0.002 0.000 0.291 120 I C -0.510 175.690 176.117 0.138 0.000 0.992 120 I CA -0.578 60.782 61.300 0.100 0.000 1.154 120 I CB 1.973 40.018 38.000 0.074 0.000 1.315 120 I HN 0.455 nan 8.210 nan 0.000 0.448 121 I N 5.210 125.883 120.570 0.173 0.000 2.441 121 I HA 0.241 4.410 4.170 -0.002 0.000 0.295 121 I C -0.411 175.714 176.117 0.014 0.000 0.994 121 I CA -0.733 60.642 61.300 0.125 0.000 1.144 121 I CB 1.857 39.975 38.000 0.198 0.000 1.314 121 I HN 0.582 nan 8.210 nan 0.000 0.445 122 D N 6.450 126.773 120.400 -0.128 0.000 2.432 122 D HA 0.270 4.909 4.640 -0.002 0.000 0.258 122 D C -2.336 173.708 176.300 -0.427 0.000 1.146 122 D CA -2.297 51.393 54.000 -0.516 0.000 1.015 122 D CB 0.416 40.949 40.800 -0.444 0.000 1.107 122 D HN 0.129 nan 8.370 nan 0.000 0.529 123 P HA -0.037 nan 4.420 nan 0.000 0.236 123 P C 0.443 177.647 177.300 -0.161 0.000 1.172 123 P CA 1.025 63.952 63.100 -0.288 0.000 0.759 123 P CB 0.163 31.697 31.700 -0.276 0.000 0.843 124 Q N -1.690 118.015 119.800 -0.159 0.000 2.319 124 Q HA 0.328 4.667 4.340 -0.002 0.000 0.202 124 Q C 1.426 177.388 176.000 -0.063 0.000 0.896 124 Q CA 0.654 56.403 55.803 -0.089 0.000 0.942 124 Q CB -0.475 28.216 28.738 -0.078 0.000 1.083 124 Q HN 0.158 nan 8.270 nan 0.000 0.510 125 G N 0.154 108.913 108.800 -0.068 0.000 2.136 125 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.242 125 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.242 125 G C -0.390 174.494 174.900 -0.027 0.000 0.989 125 G CA -0.153 44.927 45.100 -0.034 0.000 0.682 125 G HN 0.166 nan 8.290 nan 0.000 0.522 126 E N -0.042 120.135 120.200 -0.037 0.000 2.216 126 E HA 0.442 4.791 4.350 -0.002 0.000 0.279 126 E C 0.792 177.392 176.600 0.001 0.000 0.997 126 E CA -0.782 55.606 56.400 -0.020 0.000 0.817 126 E CB 1.323 31.008 29.700 -0.024 0.000 1.096 126 E HN 0.388 nan 8.360 nan 0.000 0.393 127 I N 4.406 124.985 120.570 0.015 0.000 2.494 127 I HA -0.012 4.157 4.170 -0.002 0.000 0.289 127 I C 1.562 177.698 176.117 0.032 0.000 1.106 127 I CA 0.300 61.622 61.300 0.036 0.000 1.369 127 I CB 0.070 38.089 38.000 0.032 0.000 1.410 127 I HN 0.508 nan 8.210 nan 0.000 0.523 128 I N 4.529 125.128 120.570 0.049 0.000 4.057 128 I HA 0.389 4.558 4.170 -0.002 0.000 0.334 128 I C 0.022 176.170 176.117 0.051 0.000 1.308 128 I CA 0.150 61.479 61.300 0.049 0.000 1.125 128 I CB 0.608 38.649 38.000 0.069 0.000 1.034 128 I HN 0.420 nan 8.210 nan 0.000 0.401 129 L N 1.824 123.081 121.223 0.056 0.000 2.526 129 L HA 0.536 4.875 4.340 -0.002 0.000 0.263 129 L C -1.418 175.489 176.870 0.062 0.000 0.943 129 L CA -0.523 54.351 54.840 0.056 0.000 0.859 129 L CB 2.030 44.121 42.059 0.053 0.000 1.313 129 L HN 0.093 nan 8.230 nan 0.000 0.406 130 K N 3.821 124.256 120.400 0.059 0.000 2.545 130 K HA 0.389 4.708 4.320 -0.002 0.000 0.252 130 K C -2.256 174.392 176.600 0.079 0.000 0.948 130 K CA -0.541 55.775 56.287 0.048 0.000 0.827 130 K CB 1.543 34.043 32.500 -0.001 0.000 1.128 130 K HN 0.567 nan 8.250 nan 0.000 0.429 131 Y N 3.379 123.647 120.300 -0.052 0.000 2.376 131 Y HA 0.460 5.009 4.550 -0.002 0.000 0.340 131 Y C -1.227 174.620 175.900 -0.088 0.000 0.965 131 Y CA -0.791 57.274 58.100 -0.059 0.000 1.078 131 Y CB 1.484 39.924 38.460 -0.033 0.000 1.193 131 Y HN 0.533 nan 8.280 nan 0.000 0.452 132 R N 4.970 124.961 120.500 -0.847 0.000 2.343 132 R HA 0.275 4.614 4.340 -0.002 0.000 0.320 132 R C -0.752 174.992 176.300 -0.926 0.000 0.956 132 R CA -1.088 54.587 56.100 -0.707 0.000 0.836 132 R CB 1.408 31.347 30.300 -0.603 0.000 1.151 132 R HN 0.618 nan 8.270 nan 0.000 0.450 133 K N 3.627 123.716 120.400 -0.519 0.000 2.477 133 K HA -0.128 4.191 4.320 -0.002 0.000 0.275 133 K C 0.422 176.935 176.600 -0.145 0.000 1.054 133 K CA 0.348 56.514 56.287 -0.202 0.000 1.135 133 K CB 0.467 32.977 32.500 0.017 0.000 0.854 133 K HN 0.627 nan 8.250 nan 0.000 0.484 134 L N 4.329 125.521 121.223 -0.052 0.000 2.209 134 L HA -0.003 4.335 4.340 -0.002 0.000 0.207 134 L C 0.370 176.957 176.870 -0.471 0.000 1.094 134 L CA 0.658 55.344 54.840 -0.257 0.000 0.790 134 L CB 0.060 41.981 42.059 -0.230 0.000 0.932 134 L HN 0.569 nan 8.230 nan 0.000 0.447 135 F N -0.427 119.582 119.950 0.099 0.000 2.542 135 F HA 0.340 4.866 4.527 -0.001 0.000 0.323 135 F C -2.202 173.574 175.800 -0.041 0.000 1.411 135 F CA -2.415 55.605 58.000 0.033 0.000 1.124 135 F CB -0.025 39.028 39.000 0.089 0.000 1.331 135 F HN -0.263 nan 8.300 nan 0.000 0.560 136 P HA -0.219 nan 4.420 nan 0.000 0.255 136 P C 0.034 177.439 177.300 0.174 0.000 1.161 136 P CA 0.190 63.404 63.100 0.190 0.000 0.768 136 P CB 0.228 32.013 31.700 0.142 0.000 0.746 137 W N 4.907 126.231 121.300 0.039 0.000 2.007 137 W HA -0.106 4.553 4.660 -0.002 0.000 0.525 137 W C 0.178 176.710 176.519 0.022 0.000 0.683 137 W CA 0.698 58.055 57.345 0.020 0.000 2.211 137 W CB -1.487 28.094 29.460 0.203 0.000 1.103 137 W HN 0.287 nan 8.180 nan 0.000 0.241 138 N N 3.275 121.986 118.700 0.019 0.000 2.515 138 N HA 0.236 4.975 4.740 -0.002 0.000 0.279 138 N C -0.926 174.556 175.510 -0.046 0.000 1.164 138 N CA -1.203 51.842 53.050 -0.008 0.000 0.982 138 N CB 0.852 39.333 38.487 -0.011 0.000 1.170 138 N HN 0.087 nan 8.380 nan 0.000 0.474 139 P HA 0.180 nan 4.420 nan 0.000 0.261 139 P C 1.249 178.638 177.300 0.149 0.000 1.268 139 P CA 0.154 63.299 63.100 0.074 0.000 0.833 139 P CB 0.545 32.321 31.700 0.125 0.000 1.231 140 I N -0.001 120.653 120.570 0.139 0.000 2.493 140 I HA -0.054 4.115 4.170 -0.002 0.000 0.254 140 I C 0.296 176.547 176.117 0.224 0.000 1.160 140 I CA 0.845 62.264 61.300 0.200 0.000 1.445 140 I CB 0.242 38.267 38.000 0.042 0.000 1.086 140 I HN -0.043 nan 8.210 nan 0.000 0.433 141 E N 1.774 122.002 120.200 0.046 0.000 2.216 141 E HA 0.160 4.509 4.350 -0.002 0.000 0.279 141 E C -1.734 174.498 176.600 -0.614 0.000 0.997 141 E CA -1.752 54.549 56.400 -0.164 0.000 0.817 141 E CB 1.122 30.897 29.700 0.125 0.000 1.096 141 E HN 0.161 nan 8.360 nan 0.000 0.393 142 P HA -0.037 nan 4.420 nan 0.000 0.245 142 P C -0.564 176.358 177.300 -0.630 0.000 1.203 142 P CA 0.087 62.674 63.100 -0.855 0.000 0.792 142 P CB 0.178 31.416 31.700 -0.771 0.000 0.997 143 W N 0.397 121.556 121.300 -0.234 0.000 2.223 143 W HA 0.106 4.765 4.660 -0.002 0.000 0.334 143 W C 0.741 177.190 176.519 -0.115 0.000 1.334 143 W CA -0.837 56.407 57.345 -0.167 0.000 1.246 143 W CB -0.356 29.044 29.460 -0.100 0.000 1.184 143 W HN -0.040 nan 8.180 nan 0.000 0.563 144 Y N 4.742 125.028 120.300 -0.024 0.000 2.425 144 Y HA 0.144 4.693 4.550 -0.002 0.000 0.331 144 Y C -1.592 174.345 175.900 0.063 0.000 1.157 144 Y CA -2.220 55.815 58.100 -0.107 0.000 1.372 144 Y CB 0.176 38.400 38.460 -0.393 0.000 1.253 144 Y HN 0.155 nan 8.280 nan 0.000 0.536 145 P HA -0.020 nan 4.420 nan 0.000 0.260 145 P C -0.244 177.145 177.300 0.148 0.000 1.172 145 P CA 0.428 63.476 63.100 -0.088 0.000 0.760 145 P CB 0.361 31.902 31.700 -0.265 0.000 0.773 146 G N 2.851 111.661 108.800 0.017 0.000 2.491 146 G HA2 0.144 4.103 3.960 -0.002 0.000 0.238 146 G HA3 0.144 4.103 3.960 -0.002 0.000 0.238 146 G C 0.339 175.176 174.900 -0.105 0.000 1.277 146 G CA -0.353 44.685 45.100 -0.103 0.000 0.851 146 G HN 0.587 nan 8.290 nan 0.000 0.573 147 D N 0.639 120.939 120.400 -0.168 0.000 2.513 147 D HA 0.002 4.641 4.640 -0.002 0.000 0.222 147 D C 1.238 177.471 176.300 -0.112 0.000 1.210 147 D CA -0.139 53.808 54.000 -0.089 0.000 0.825 147 D CB -0.069 40.721 40.800 -0.016 0.000 1.037 147 D HN 0.357 nan 8.370 nan 0.000 0.506 148 L N 0.246 121.377 121.223 -0.153 0.000 2.769 148 L HA 0.408 4.746 4.340 -0.002 0.000 0.240 148 L C 1.353 178.224 176.870 0.000 0.000 1.163 148 L CA 0.058 54.845 54.840 -0.089 0.000 0.962 148 L CB 0.120 42.105 42.059 -0.123 0.000 1.258 148 L HN 0.228 nan 8.230 nan 0.000 0.513 149 G N 1.688 110.494 108.800 0.011 0.000 2.575 149 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.267 149 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.267 149 G C -0.259 174.777 174.900 0.227 0.000 1.264 149 G CA 0.274 45.428 45.100 0.089 0.000 0.935 149 G HN 0.134 nan 8.290 nan 0.000 0.568 150 M N 2.985 122.714 119.600 0.215 0.000 2.158 150 M HA 0.528 5.006 4.480 -0.002 0.000 0.326 150 M C -2.170 174.218 176.300 0.148 0.000 1.014 150 M CA -2.891 52.546 55.300 0.229 0.000 0.961 150 M CB 1.345 34.058 32.600 0.188 0.000 1.327 150 M HN 0.459 nan 8.290 nan 0.000 0.393 151 P HA 0.423 nan 4.420 nan 0.000 0.276 151 P C -1.204 176.135 177.300 0.064 0.000 1.244 151 P CA -0.381 62.776 63.100 0.095 0.000 0.801 151 P CB 1.321 33.078 31.700 0.095 0.000 1.006 152 V N 0.982 120.924 119.914 0.048 0.000 2.876 152 V HA 0.536 4.655 4.120 -0.002 0.000 0.312 152 V C 0.397 176.503 176.094 0.019 0.000 1.085 152 V CA -0.406 61.913 62.300 0.032 0.000 0.945 152 V CB 1.780 33.621 31.823 0.030 0.000 1.017 152 V HN 1.024 nan 8.190 nan 0.000 0.428 153 C N 1.333 120.637 119.300 0.007 0.000 3.080 153 C HA 0.749 5.208 4.460 -0.002 0.000 0.307 153 C C -0.552 174.425 174.990 -0.022 0.000 1.311 153 C CA -0.839 58.181 59.018 0.005 0.000 1.533 153 C CB 1.896 29.651 27.740 0.024 0.000 1.970 153 C HN 0.810 nan 8.230 nan 0.000 0.467 154 E N 1.005 121.197 120.200 -0.014 0.000 2.316 154 E HA 0.480 4.829 4.350 -0.002 0.000 0.275 154 E C 0.477 177.015 176.600 -0.103 0.000 1.029 154 E CA 0.499 56.871 56.400 -0.046 0.000 0.871 154 E CB 1.395 31.088 29.700 -0.012 0.000 1.022 154 E HN 0.969 nan 8.360 nan 0.000 0.418 155 G N 3.194 111.826 108.800 -0.281 0.000 3.107 155 G HA2 0.527 4.486 3.960 -0.002 0.000 0.232 155 G HA3 0.527 4.486 3.960 -0.002 0.000 0.232 155 G C -2.554 171.893 174.900 -0.754 0.000 1.339 155 G CA -1.034 43.632 45.100 -0.723 0.000 1.033 155 G HN 0.296 nan 8.290 nan 0.000 0.567 156 P HA 0.242 nan 4.420 nan 0.000 0.274 156 P C 0.641 177.535 177.300 -0.676 0.000 1.237 156 P CA 1.041 63.668 63.100 -0.788 0.000 0.793 156 P CB 0.943 32.074 31.700 -0.949 0.000 0.977 157 G N 0.759 109.382 108.800 -0.295 0.000 2.283 157 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.280 157 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.280 157 G C 0.867 175.749 174.900 -0.030 0.000 1.029 157 G CA 0.759 45.815 45.100 -0.074 0.000 0.840 157 G HN 1.083 nan 8.290 nan 0.000 0.505 158 G N -1.876 106.875 108.800 -0.082 0.000 2.159 158 G HA2 0.054 4.012 3.960 -0.002 0.000 0.256 158 G HA3 0.054 4.012 3.960 -0.002 0.000 0.256 158 G C 0.813 175.682 174.900 -0.053 0.000 0.977 158 G CA 1.261 46.334 45.100 -0.046 0.000 0.652 158 G HN 2.435 nan 8.290 nan 0.000 0.531 159 S N -0.277 115.354 115.700 -0.116 0.000 2.592 159 S HA 0.669 5.138 4.470 -0.002 0.000 0.271 159 S C -0.031 174.504 174.600 -0.108 0.000 1.326 159 S CA -0.261 57.886 58.200 -0.089 0.000 1.024 159 S CB 1.895 65.010 63.200 -0.142 0.000 0.921 159 S HN 0.225 nan 8.310 nan 0.000 0.527 160 K N 2.537 122.907 120.400 -0.050 0.000 2.425 160 K HA 0.449 4.768 4.320 -0.002 0.000 0.259 160 K C -0.805 175.783 176.600 -0.020 0.000 0.978 160 K CA -0.232 56.030 56.287 -0.043 0.000 0.883 160 K CB 1.269 33.756 32.500 -0.022 0.000 1.110 160 K HN 0.664 nan 8.250 nan 0.000 0.436 161 L N 1.574 122.769 121.223 -0.046 0.000 2.343 161 L HA 0.744 5.083 4.340 -0.002 0.000 0.275 161 L C 0.184 177.057 176.870 0.005 0.000 1.056 161 L CA -0.858 53.964 54.840 -0.030 0.000 0.804 161 L CB 1.596 43.601 42.059 -0.091 0.000 1.203 161 L HN 0.601 nan 8.230 nan 0.000 0.440 162 A N 2.026 124.862 122.820 0.026 0.000 2.572 162 A HA 0.774 5.093 4.320 -0.002 0.000 0.295 162 A C -1.590 175.917 177.584 -0.128 0.000 1.072 162 A CA -0.521 51.523 52.037 0.011 0.000 0.691 162 A CB 2.209 21.297 19.000 0.146 0.000 1.291 162 A HN 0.421 nan 8.150 nan 0.000 0.404 163 V N 0.847 120.603 119.914 -0.263 0.000 2.735 163 V HA 0.730 4.849 4.120 -0.002 0.000 0.310 163 V C -0.273 175.395 176.094 -0.712 0.000 1.061 163 V CA -0.131 61.918 62.300 -0.419 0.000 0.913 163 V CB 1.334 33.015 31.823 -0.237 0.000 1.005 163 V HN 1.867 nan 8.190 nan 0.000 0.428 164 C N 5.336 124.256 119.300 -0.633 0.000 2.913 164 C HA 0.817 5.276 4.460 -0.002 0.000 0.322 164 C C -0.607 174.303 174.990 -0.134 0.000 1.292 164 C CA -0.982 57.764 59.018 -0.453 0.000 1.649 164 C CB 0.966 28.544 27.740 -0.270 0.000 2.139 164 C HN 0.814 nan 8.230 nan 0.000 0.475 165 I N 1.828 122.465 120.570 0.112 0.000 2.418 165 I HA 0.496 4.664 4.170 -0.002 0.000 0.287 165 I C 0.790 176.986 176.117 0.133 0.000 1.008 165 I CA -0.077 61.282 61.300 0.097 0.000 1.104 165 I CB 1.167 39.230 38.000 0.106 0.000 1.264 165 I HN 1.268 nan 8.210 nan 0.000 0.438 166 C N 4.059 123.415 119.300 0.094 0.000 2.297 166 C HA -0.403 4.056 4.460 -0.002 0.000 0.129 166 C C 2.533 177.681 174.990 0.263 0.000 0.960 166 C CA 1.965 61.057 59.018 0.124 0.000 0.971 166 C CB -1.491 26.219 27.740 -0.050 0.000 3.216 166 C HN 1.069 nan 8.230 nan 0.000 1.035 167 H N 1.014 120.195 119.070 0.184 0.000 2.460 167 H HA -0.118 4.437 4.556 -0.002 0.000 0.297 167 H C 1.549 177.067 175.328 0.318 0.000 1.103 167 H CA 2.060 58.362 56.048 0.424 0.000 1.292 167 H CB -0.324 29.968 29.762 0.883 0.000 1.376 167 H HN 0.718 nan 8.280 nan 0.000 0.531 168 D N 0.043 120.770 120.400 0.545 0.000 2.158 168 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 168 D C 2.332 178.793 176.300 0.269 0.000 0.995 168 D CA 1.390 55.663 54.000 0.455 0.000 0.846 168 D CB -0.838 40.212 40.800 0.418 0.000 0.941 168 D HN 0.665 nan 8.370 nan 0.000 0.456 169 G N -0.015 108.904 108.800 0.197 0.000 2.559 169 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 169 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 169 G C 1.317 176.270 174.900 0.089 0.000 1.126 169 G CA 0.234 45.411 45.100 0.127 0.000 0.778 169 G HN 0.158 nan 8.290 nan 0.000 0.543 170 M N 0.476 120.107 119.600 0.051 0.000 2.595 170 M HA 0.266 4.745 4.480 -0.002 0.000 0.248 170 M C 0.217 176.491 176.300 -0.043 0.000 1.119 170 M CA 0.253 55.539 55.300 -0.024 0.000 1.079 170 M CB -0.071 32.441 32.600 -0.146 0.000 1.472 170 M HN 0.004 nan 8.290 nan 0.000 0.501 171 I N 2.987 123.545 120.570 -0.020 0.000 2.337 171 I HA 0.173 4.342 4.170 -0.002 0.000 0.285 171 I C -1.396 174.727 176.117 0.009 0.000 1.041 171 I CA -1.739 59.522 61.300 -0.066 0.000 1.199 171 I CB 0.850 38.727 38.000 -0.206 0.000 1.370 171 I HN -0.078 nan 8.210 nan 0.000 0.470 172 P HA -0.116 nan 4.420 nan 0.000 0.220 172 P C 0.961 178.266 177.300 0.009 0.000 1.148 172 P CA 1.192 64.318 63.100 0.043 0.000 0.803 172 P CB 0.606 32.338 31.700 0.053 0.000 0.782 173 E N -0.427 119.781 120.200 0.013 0.000 2.153 173 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 173 E C 1.912 178.536 176.600 0.040 0.000 0.988 173 E CA 0.745 57.162 56.400 0.029 0.000 0.811 173 E CB -0.860 28.879 29.700 0.065 0.000 0.746 173 E HN 0.120 nan 8.360 nan 0.000 0.466 174 L N -0.067 121.202 121.223 0.077 0.000 2.109 174 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 174 L C 2.064 178.931 176.870 -0.005 0.000 1.086 174 L CA 1.610 56.533 54.840 0.139 0.000 0.760 174 L CB -1.017 41.205 42.059 0.272 0.000 0.910 174 L HN 0.118 nan 8.230 nan 0.000 0.437 175 A N -0.749 121.978 122.820 -0.154 0.000 1.902 175 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 175 A C 2.450 179.832 177.584 -0.337 0.000 1.181 175 A CA 1.683 53.367 52.037 -0.589 0.000 0.623 175 A CB -0.450 18.300 19.000 -0.416 0.000 0.818 175 A HN 0.324 nan 8.150 nan 0.000 0.443 176 R N 0.197 120.611 120.500 -0.144 0.000 2.081 176 R HA -0.170 4.168 4.340 -0.002 0.000 0.235 176 R C 2.041 178.326 176.300 -0.026 0.000 1.131 176 R CA 2.067 58.121 56.100 -0.078 0.000 0.960 176 R CB -0.498 29.762 30.300 -0.066 0.000 0.856 176 R HN 0.546 nan 8.270 nan 0.000 0.436 177 E N -0.027 120.165 120.200 -0.013 0.000 2.077 177 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 177 E C 1.719 178.370 176.600 0.085 0.000 0.989 177 E CA 1.795 58.229 56.400 0.057 0.000 0.800 177 E CB -0.467 29.277 29.700 0.075 0.000 0.746 177 E HN 0.389 nan 8.360 nan 0.000 0.452 178 A N 0.987 123.811 122.820 0.006 0.000 1.865 178 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 178 A C 2.517 180.105 177.584 0.007 0.000 1.191 178 A CA 2.576 54.620 52.037 0.011 0.000 0.623 178 A CB -1.320 17.652 19.000 -0.046 0.000 0.826 178 A HN 0.428 nan 8.150 nan 0.000 0.444 179 A N -1.845 120.949 122.820 -0.043 0.000 1.908 179 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 179 A C 2.149 179.765 177.584 0.052 0.000 1.181 179 A CA 1.770 53.800 52.037 -0.012 0.000 0.627 179 A CB -0.872 18.106 19.000 -0.037 0.000 0.818 179 A HN 0.727 nan 8.150 nan 0.000 0.445 180 Y N 0.512 120.788 120.300 -0.039 0.000 2.315 180 Y HA -0.142 4.407 4.550 -0.002 0.000 0.288 180 Y C 1.792 177.688 175.900 -0.007 0.000 1.154 180 Y CA 2.056 60.146 58.100 -0.017 0.000 1.229 180 Y CB -0.091 38.361 38.460 -0.014 0.000 0.980 180 Y HN 0.281 nan 8.280 nan 0.000 0.540 181 K N -1.078 119.342 120.400 0.034 0.000 2.417 181 K HA 0.260 4.579 4.320 -0.002 0.000 0.196 181 K C 1.095 177.670 176.600 -0.042 0.000 1.023 181 K CA 0.553 56.824 56.287 -0.026 0.000 1.122 181 K CB 0.263 32.791 32.500 0.046 0.000 0.850 181 K HN 0.420 nan 8.250 nan 0.000 0.521 182 G N 0.992 109.766 108.800 -0.044 0.000 2.211 182 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.201 182 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.201 182 G C 0.285 175.174 174.900 -0.018 0.000 0.997 182 G CA -0.246 44.828 45.100 -0.043 0.000 0.652 182 G HN 0.362 nan 8.290 nan 0.000 0.500 183 C N 2.425 121.728 119.300 0.004 0.000 2.538 183 C HA 0.463 4.922 4.460 -0.002 0.000 0.408 183 C C 1.589 176.597 174.990 0.030 0.000 1.421 183 C CA 1.151 60.187 59.018 0.031 0.000 1.642 183 C CB -0.365 27.413 27.740 0.064 0.000 2.553 183 C HN 0.721 nan 8.230 nan 0.000 0.604 184 N N 2.980 121.714 118.700 0.057 0.000 2.159 184 N HA 0.189 4.928 4.740 -0.002 0.000 0.217 184 N C -0.919 174.711 175.510 0.199 0.000 1.223 184 N CA -0.032 53.072 53.050 0.091 0.000 0.896 184 N CB 0.413 38.935 38.487 0.059 0.000 1.064 184 N HN 0.377 nan 8.380 nan 0.000 0.518 185 V N 1.761 121.780 119.914 0.175 0.000 2.462 185 V HA 0.284 4.403 4.120 -0.002 0.000 0.288 185 V C -1.735 174.473 176.094 0.191 0.000 1.020 185 V CA -0.868 61.554 62.300 0.205 0.000 0.857 185 V CB 1.004 32.925 31.823 0.162 0.000 1.013 185 V HN 0.158 nan 8.190 nan 0.000 0.431 186 Y N 5.934 126.262 120.300 0.046 0.000 2.353 186 Y HA 0.676 5.225 4.550 -0.002 0.000 0.340 186 Y C -0.119 175.764 175.900 -0.027 0.000 0.972 186 Y CA -1.086 57.011 58.100 -0.005 0.000 1.157 186 Y CB 1.093 39.552 38.460 -0.002 0.000 1.157 186 Y HN 0.556 nan 8.280 nan 0.000 0.495 187 I N 6.884 127.267 120.570 -0.311 0.000 2.392 187 I HA 0.470 4.639 4.170 -0.002 0.000 0.295 187 I C -0.258 175.589 176.117 -0.449 0.000 0.985 187 I CA -0.768 60.357 61.300 -0.291 0.000 1.221 187 I CB 1.459 39.344 38.000 -0.192 0.000 1.366 187 I HN 0.464 nan 8.210 nan 0.000 0.467 188 R N 7.510 127.834 120.500 -0.293 0.000 2.476 188 R HA 0.609 4.948 4.340 -0.002 0.000 0.305 188 R C -1.201 175.066 176.300 -0.056 0.000 0.965 188 R CA -0.617 55.349 56.100 -0.223 0.000 0.867 188 R CB 1.439 31.607 30.300 -0.220 0.000 1.176 188 R HN 0.761 nan 8.270 nan 0.000 0.447 189 I N 0.825 121.368 120.570 -0.044 0.000 2.378 189 I HA 0.557 4.725 4.170 -0.002 0.000 0.291 189 I C -0.888 175.237 176.117 0.014 0.000 0.992 189 I CA -0.461 60.837 61.300 -0.003 0.000 1.154 189 I CB 2.206 40.171 38.000 -0.059 0.000 1.315 189 I HN 0.380 nan 8.210 nan 0.000 0.448 190 S N 3.297 119.031 115.700 0.055 0.000 2.634 190 S HA 0.837 5.306 4.470 -0.002 0.000 0.296 190 S C 0.333 174.859 174.600 -0.123 0.000 1.104 190 S CA -0.373 57.827 58.200 0.000 0.000 0.920 190 S CB 1.897 65.201 63.200 0.172 0.000 1.111 190 S HN 0.965 nan 8.310 nan 0.000 0.493 191 G N 0.751 109.388 108.800 -0.272 0.000 4.765 191 G HA2 0.433 4.391 3.960 -0.002 0.000 0.276 191 G HA3 0.433 4.391 3.960 -0.002 0.000 0.276 191 G C -0.686 173.896 174.900 -0.530 0.000 0.986 191 G CA -0.430 44.497 45.100 -0.288 0.000 0.755 191 G HN 0.734 nan 8.290 nan 0.000 0.391 192 Y N -1.246 118.969 120.300 -0.141 0.000 2.733 192 Y HA 0.343 4.891 4.550 -0.002 0.000 0.269 192 Y C 0.266 176.057 175.900 -0.181 0.000 1.038 192 Y CA -0.590 57.403 58.100 -0.177 0.000 1.358 192 Y CB -0.074 38.292 38.460 -0.157 0.000 1.145 192 Y HN 0.133 nan 8.280 nan 0.000 0.513 193 S N -0.179 115.455 115.700 -0.109 0.000 2.526 193 S HA 0.308 4.777 4.470 -0.002 0.000 0.245 193 S C -0.242 174.252 174.600 -0.177 0.000 1.103 193 S CA -0.052 57.992 58.200 -0.261 0.000 1.095 193 S CB 0.782 63.375 63.200 -1.012 0.000 0.826 193 S HN 0.555 nan 8.310 nan 0.000 0.468 194 T N 0.950 115.468 114.554 -0.059 0.000 2.932 194 T HA 0.436 4.785 4.350 -0.002 0.000 0.289 194 T C 0.069 174.801 174.700 0.054 0.000 1.039 194 T CA -0.094 62.013 62.100 0.010 0.000 1.024 194 T CB 0.987 69.857 68.868 0.003 0.000 1.090 194 T HN 0.330 nan 8.240 nan 0.000 0.496 195 Q N -0.157 119.697 119.800 0.091 0.000 2.306 195 Q HA -0.156 4.183 4.340 -0.002 0.000 0.149 195 Q C 0.746 176.809 176.000 0.105 0.000 0.719 195 Q CA 1.894 57.752 55.803 0.092 0.000 1.328 195 Q CB -2.305 26.477 28.738 0.074 0.000 1.281 195 Q HN 0.901 nan 8.270 nan 0.000 0.978 196 V N -2.070 117.924 119.914 0.133 0.000 2.838 196 V HA 0.336 4.455 4.120 -0.002 0.000 0.363 196 V C 1.113 177.321 176.094 0.189 0.000 1.324 196 V CA 0.412 62.809 62.300 0.162 0.000 1.220 196 V CB 0.415 32.361 31.823 0.205 0.000 1.328 196 V HN 0.114 nan 8.190 nan 0.000 0.595 197 N N 2.065 120.857 118.700 0.153 0.000 2.106 197 N HA -0.160 4.578 4.740 -0.002 0.000 0.188 197 N C 1.393 177.047 175.510 0.240 0.000 1.029 197 N CA 2.156 55.306 53.050 0.166 0.000 0.848 197 N CB 0.061 38.621 38.487 0.122 0.000 1.007 197 N HN 0.537 nan 8.380 nan 0.000 0.423 198 D N 0.034 120.542 120.400 0.180 0.000 2.123 198 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 198 D C 1.801 178.208 176.300 0.178 0.000 0.992 198 D CA 1.142 55.238 54.000 0.160 0.000 0.833 198 D CB -0.354 40.513 40.800 0.113 0.000 0.954 198 D HN 0.404 nan 8.370 nan 0.000 0.455 199 Q N -0.889 119.024 119.800 0.189 0.000 2.230 199 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 199 Q C 1.780 177.914 176.000 0.223 0.000 0.963 199 Q CA 0.593 56.500 55.803 0.172 0.000 0.866 199 Q CB -0.322 28.508 28.738 0.154 0.000 0.931 199 Q HN 0.445 nan 8.270 nan 0.000 0.452 200 W N 0.559 121.911 121.300 0.087 0.000 2.379 200 W HA -0.081 4.577 4.660 -0.002 0.000 0.307 200 W C 1.450 178.011 176.519 0.070 0.000 1.200 200 W CA 1.239 58.636 57.345 0.086 0.000 1.297 200 W CB -0.102 29.417 29.460 0.098 0.000 1.140 200 W HN 0.044 nan 8.180 nan 0.000 0.507 201 I N 0.251 121.027 120.570 0.343 0.000 2.208 201 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 201 I C 2.361 178.495 176.117 0.027 0.000 1.097 201 I CA 1.266 62.664 61.300 0.163 0.000 1.363 201 I CB -0.962 37.163 38.000 0.209 0.000 1.051 201 I HN 0.082 nan 8.210 nan 0.000 0.413 202 L N 0.956 122.214 121.223 0.058 0.000 2.017 202 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 202 L C 2.686 179.549 176.870 -0.012 0.000 1.073 202 L CA 2.662 57.517 54.840 0.025 0.000 0.745 202 L CB -1.082 41.008 42.059 0.051 0.000 0.894 202 L HN 0.412 nan 8.230 nan 0.000 0.432 203 T N -3.472 111.070 114.554 -0.019 0.000 2.951 203 T HA -0.069 4.280 4.350 -0.002 0.000 0.268 203 T C 1.768 176.420 174.700 -0.081 0.000 1.073 203 T CA 0.969 63.050 62.100 -0.031 0.000 1.134 203 T CB -0.654 68.212 68.868 -0.005 0.000 0.884 203 T HN 0.322 nan 8.240 nan 0.000 0.479 204 N N 1.665 120.252 118.700 -0.188 0.000 2.166 204 N HA -0.003 4.736 4.740 -0.002 0.000 0.186 204 N C 2.077 177.535 175.510 -0.088 0.000 1.019 204 N CA 0.999 53.924 53.050 -0.209 0.000 0.856 204 N CB -0.283 37.956 38.487 -0.413 0.000 0.993 204 N HN 0.529 nan 8.380 nan 0.000 0.426 205 R N 0.424 120.881 120.500 -0.071 0.000 2.062 205 R HA -0.003 4.336 4.340 -0.002 0.000 0.229 205 R C 2.448 178.733 176.300 -0.024 0.000 1.128 205 R CA 1.513 57.590 56.100 -0.037 0.000 0.960 205 R CB -0.308 29.966 30.300 -0.043 0.000 0.855 205 R HN 0.336 nan 8.270 nan 0.000 0.432 206 S N 1.004 116.663 115.700 -0.069 0.000 2.383 206 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 206 S C 1.654 176.141 174.600 -0.189 0.000 1.026 206 S CA 1.043 59.118 58.200 -0.207 0.000 0.981 206 S CB -0.307 62.753 63.200 -0.233 0.000 0.818 206 S HN 0.213 nan 8.310 nan 0.000 0.472 207 N N 2.761 121.448 118.700 -0.021 0.000 2.149 207 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 207 N C 1.922 177.453 175.510 0.035 0.000 1.019 207 N CA 1.534 54.608 53.050 0.040 0.000 0.857 207 N CB -0.962 37.579 38.487 0.090 0.000 0.997 207 N HN 0.633 nan 8.380 nan 0.000 0.426 208 A N 0.951 123.807 122.820 0.058 0.000 1.841 208 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 208 A C 2.142 179.816 177.584 0.151 0.000 1.195 208 A CA 1.223 53.317 52.037 0.096 0.000 0.611 208 A CB -1.289 17.764 19.000 0.088 0.000 0.835 208 A HN 0.609 nan 8.150 nan 0.000 0.443 209 W N 0.162 121.438 121.300 -0.040 0.000 2.335 209 W HA -0.249 4.410 4.660 -0.002 0.000 0.311 209 W C 2.006 178.576 176.519 0.085 0.000 1.213 209 W CA 2.008 59.353 57.345 0.001 0.000 1.274 209 W CB -0.523 28.890 29.460 -0.078 0.000 1.148 209 W HN 0.534 nan 8.180 nan 0.000 0.498 210 H N 0.301 119.268 119.070 -0.172 0.000 2.422 210 H HA -0.112 4.443 4.556 -0.002 0.000 0.298 210 H C 1.444 176.599 175.328 -0.288 0.000 1.098 210 H CA 1.619 57.475 56.048 -0.319 0.000 1.315 210 H CB -0.476 29.222 29.762 -0.107 0.000 1.382 210 H HN 0.304 nan 8.280 nan 0.000 0.523 211 N N -0.098 118.574 118.700 -0.047 0.000 2.171 211 N HA 0.068 4.807 4.740 -0.002 0.000 0.212 211 N C 0.063 175.543 175.510 -0.051 0.000 1.184 211 N CA -0.039 52.978 53.050 -0.055 0.000 0.888 211 N CB 1.413 39.867 38.487 -0.055 0.000 1.038 211 N HN 0.165 nan 8.380 nan 0.000 0.517 212 L N 1.218 122.423 121.223 -0.030 0.000 3.795 212 L HA -0.221 4.118 4.340 -0.002 0.000 0.489 212 L C -0.143 176.732 176.870 0.008 0.000 1.259 212 L CA 0.576 55.444 54.840 0.047 0.000 0.765 212 L CB -1.663 40.373 42.059 -0.038 0.000 1.519 212 L HN 0.323 nan 8.230 nan 0.000 0.842 213 M N -2.522 117.121 119.600 0.071 0.000 2.618 213 M HA 0.583 5.062 4.480 -0.002 0.000 0.281 213 M C -0.719 175.648 176.300 0.112 0.000 1.267 213 M CA -1.016 54.328 55.300 0.072 0.000 0.845 213 M CB 1.757 34.399 32.600 0.069 0.000 1.732 213 M HN -0.079 nan 8.290 nan 0.000 0.461 214 Y N 0.958 121.366 120.300 0.180 0.000 2.397 214 Y HA 0.446 4.995 4.550 -0.002 0.000 0.335 214 Y C 0.870 176.837 175.900 0.111 0.000 1.213 214 Y CA 0.531 58.717 58.100 0.143 0.000 1.391 214 Y CB 0.995 39.517 38.460 0.104 0.000 1.293 214 Y HN 0.707 nan 8.280 nan 0.000 0.557 215 T N -0.487 114.206 114.554 0.232 0.000 2.856 215 T HA 0.772 5.121 4.350 -0.002 0.000 0.283 215 T C -1.152 173.588 174.700 0.065 0.000 1.008 215 T CA -0.866 61.319 62.100 0.143 0.000 0.997 215 T CB 1.288 70.209 68.868 0.088 0.000 0.992 215 T HN 0.328 nan 8.240 nan 0.000 0.454 216 V N 2.421 122.337 119.914 0.004 0.000 2.525 216 V HA 0.709 4.828 4.120 -0.002 0.000 0.299 216 V C -0.419 175.630 176.094 -0.076 0.000 1.034 216 V CA -0.678 61.598 62.300 -0.040 0.000 0.863 216 V CB 1.796 33.590 31.823 -0.049 0.000 0.999 216 V HN 1.141 nan 8.190 nan 0.000 0.423 217 S N 2.973 118.640 115.700 -0.055 0.000 2.541 217 S HA 0.798 5.267 4.470 -0.002 0.000 0.280 217 S C -1.039 173.697 174.600 0.227 0.000 1.112 217 S CA -0.622 57.566 58.200 -0.019 0.000 0.925 217 S CB 2.286 65.281 63.200 -0.343 0.000 1.067 217 S HN 0.655 nan 8.310 nan 0.000 0.479 218 V N 2.591 122.691 119.914 0.309 0.000 2.841 218 V HA 0.700 4.819 4.120 -0.002 0.000 0.310 218 V C -1.521 174.709 176.094 0.226 0.000 1.090 218 V CA -0.643 61.809 62.300 0.253 0.000 0.930 218 V CB 2.321 34.181 31.823 0.061 0.000 1.014 218 V HN 0.892 nan 8.190 nan 0.000 0.425 219 N N 3.587 122.313 118.700 0.043 0.000 2.314 219 N HA 0.540 5.279 4.740 -0.002 0.000 0.304 219 N C -0.889 174.616 175.510 -0.009 0.000 1.073 219 N CA -0.550 52.450 53.050 -0.083 0.000 0.822 219 N CB 1.787 40.056 38.487 -0.362 0.000 1.280 219 N HN 0.740 nan 8.380 nan 0.000 0.489 220 L N 2.732 123.975 121.223 0.032 0.000 2.525 220 L HA 0.197 4.536 4.340 -0.002 0.000 0.278 220 L C 1.285 178.225 176.870 0.118 0.000 1.218 220 L CA 0.503 55.410 54.840 0.113 0.000 0.878 220 L CB 0.329 42.489 42.059 0.168 0.000 1.127 220 L HN 0.818 nan 8.230 nan 0.000 0.492 221 A N 3.451 126.316 122.820 0.074 0.000 1.972 221 A HA 0.400 4.719 4.320 -0.002 0.000 0.219 221 A C 1.036 178.679 177.584 0.097 0.000 1.169 221 A CA 1.352 53.394 52.037 0.008 0.000 0.635 221 A CB -0.829 18.070 19.000 -0.169 0.000 0.810 221 A HN 1.207 nan 8.150 nan 0.000 0.446 222 G N -3.532 105.392 108.800 0.207 0.000 2.320 222 G HA2 0.375 4.333 3.960 -0.002 0.000 0.297 222 G HA3 0.375 4.333 3.960 -0.002 0.000 0.297 222 G C -0.313 174.675 174.900 0.146 0.000 1.344 222 G CA 0.148 45.269 45.100 0.035 0.000 0.851 222 G HN 0.931 nan 8.290 nan 0.000 0.567 223 Y N -2.081 118.166 120.300 -0.088 0.000 2.772 223 Y HA 0.366 4.914 4.550 -0.002 0.000 0.287 223 Y C 0.844 176.767 175.900 0.038 0.000 0.985 223 Y CA 0.532 58.675 58.100 0.073 0.000 1.207 223 Y CB 0.382 38.880 38.460 0.064 0.000 1.425 223 Y HN 0.424 nan 8.280 nan 0.000 0.587 224 D N -0.767 119.390 120.400 -0.405 0.000 2.462 224 D HA 0.140 4.779 4.640 -0.002 0.000 0.221 224 D C 0.063 176.330 176.300 -0.055 0.000 1.173 224 D CA -0.126 53.767 54.000 -0.179 0.000 0.831 224 D CB -0.438 40.177 40.800 -0.309 0.000 1.001 224 D HN 0.195 nan 8.370 nan 0.000 0.499 225 N N -0.909 117.847 118.700 0.093 0.000 2.815 225 N HA -0.169 4.570 4.740 -0.002 0.000 0.247 225 N C 0.568 176.185 175.510 0.178 0.000 1.030 225 N CA 1.126 54.318 53.050 0.237 0.000 0.881 225 N CB -1.164 37.408 38.487 0.142 0.000 1.134 225 N HN 0.350 nan 8.380 nan 0.000 0.582 226 V N -1.878 118.030 119.914 -0.010 0.000 3.264 226 V HA 0.329 4.448 4.120 -0.002 0.000 0.217 226 V C 0.167 176.265 176.094 0.007 0.000 1.236 226 V CA 0.338 62.653 62.300 0.024 0.000 1.287 226 V CB 0.177 32.003 31.823 0.005 0.000 1.241 226 V HN 0.120 nan 8.190 nan 0.000 0.518 227 F N 0.563 120.249 119.950 -0.440 0.000 2.426 227 F HA 0.590 5.116 4.527 -0.002 0.000 0.348 227 F C -0.510 174.828 175.800 -0.770 0.000 1.124 227 F CA -1.004 56.729 58.000 -0.445 0.000 1.008 227 F CB 1.421 40.156 39.000 -0.442 0.000 1.139 227 F HN 0.115 nan 8.300 nan 0.000 0.452 228 Y N 5.586 125.401 120.300 -0.808 0.000 2.672 228 Y HA 0.255 4.804 4.550 -0.002 0.000 0.272 228 Y C -0.635 174.656 175.900 -1.015 0.000 1.055 228 Y CA -0.312 57.343 58.100 -0.740 0.000 1.151 228 Y CB -0.087 38.028 38.460 -0.574 0.000 1.190 228 Y HN 0.541 nan 8.280 nan 0.000 0.574 229 Y N -1.568 117.997 120.300 -1.225 0.000 2.734 229 Y HA 0.230 4.779 4.550 -0.002 0.000 0.278 229 Y C 0.491 176.133 175.900 -0.431 0.000 1.108 229 Y CA -0.489 57.138 58.100 -0.789 0.000 1.211 229 Y CB -0.110 37.849 38.460 -0.835 0.000 1.182 229 Y HN 0.160 nan 8.280 nan 0.000 0.547 230 F N -0.642 119.269 119.950 -0.065 0.000 2.776 230 F HA 0.290 4.816 4.527 -0.002 0.000 0.300 230 F C 1.790 177.565 175.800 -0.041 0.000 1.116 230 F CA -0.680 57.344 58.000 0.040 0.000 1.375 230 F CB -0.426 38.622 39.000 0.080 0.000 1.109 230 F HN 0.016 nan 8.300 nan 0.000 0.585 231 G N 0.763 109.605 108.800 0.070 0.000 2.484 231 G HA2 0.286 4.245 3.960 -0.002 0.000 0.235 231 G HA3 0.286 4.245 3.960 -0.002 0.000 0.235 231 G C -0.132 174.757 174.900 -0.019 0.000 1.282 231 G CA -0.016 45.085 45.100 0.002 0.000 0.857 231 G HN 0.028 nan 8.290 nan 0.000 0.571 232 E N -0.513 119.646 120.200 -0.068 0.000 2.383 232 E HA 0.639 4.988 4.350 -0.002 0.000 0.275 232 E C -0.351 176.302 176.600 0.090 0.000 0.918 232 E CA -0.616 55.758 56.400 -0.044 0.000 0.764 232 E CB 2.308 31.814 29.700 -0.322 0.000 1.252 232 E HN 0.732 nan 8.360 nan 0.000 0.449 233 G N 1.129 110.026 108.800 0.162 0.000 2.741 233 G HA2 0.488 4.447 3.960 -0.002 0.000 0.293 233 G HA3 0.488 4.447 3.960 -0.002 0.000 0.293 233 G C -1.360 173.643 174.900 0.171 0.000 1.457 233 G CA -0.338 44.861 45.100 0.163 0.000 1.098 233 G HN 0.226 nan 8.290 nan 0.000 0.536 234 Q N 2.111 122.008 119.800 0.163 0.000 2.271 234 Q HA 0.540 4.879 4.340 -0.002 0.000 0.268 234 Q C -1.440 174.563 176.000 0.005 0.000 1.021 234 Q CA -0.677 55.175 55.803 0.081 0.000 0.802 234 Q CB 2.139 30.924 28.738 0.079 0.000 1.282 234 Q HN 0.553 nan 8.270 nan 0.000 0.431 235 I N 3.044 123.615 120.570 0.001 0.000 2.406 235 I HA 0.460 4.629 4.170 -0.002 0.000 0.290 235 I C -0.675 175.461 176.117 0.032 0.000 0.999 235 I CA -0.752 60.552 61.300 0.007 0.000 1.124 235 I CB 1.550 39.541 38.000 -0.015 0.000 1.289 235 I HN 0.591 nan 8.210 nan 0.000 0.441 236 C N 4.626 123.962 119.300 0.060 0.000 2.411 236 C HA 0.439 4.898 4.460 -0.002 0.000 0.330 236 C C 0.500 175.543 174.990 0.089 0.000 1.224 236 C CA -0.731 58.315 59.018 0.046 0.000 1.770 236 C CB 1.051 28.797 27.740 0.011 0.000 2.297 236 C HN 0.697 nan 8.230 nan 0.000 0.507 237 N N 0.550 119.234 118.700 -0.027 0.000 2.381 237 N HA 0.245 4.983 4.740 -0.002 0.000 0.254 237 N C 0.623 175.942 175.510 -0.319 0.000 1.264 237 N CA -0.778 52.111 53.050 -0.268 0.000 0.942 237 N CB 0.286 38.576 38.487 -0.329 0.000 1.190 237 N HN 0.610 nan 8.380 nan 0.000 0.495 238 F N -0.846 118.870 119.950 -0.391 0.000 2.699 238 F HA 0.152 4.678 4.527 -0.002 0.000 0.298 238 F C 1.240 177.134 175.800 0.157 0.000 1.154 238 F CA 0.015 57.908 58.000 -0.178 0.000 1.457 238 F CB -0.395 38.424 39.000 -0.301 0.000 1.106 238 F HN 0.389 nan 8.300 nan 0.000 0.585 239 D N -0.427 119.938 120.400 -0.058 0.000 2.339 239 D HA 0.184 4.823 4.640 -0.002 0.000 0.217 239 D C 1.867 178.207 176.300 0.068 0.000 1.050 239 D CA 0.465 54.587 54.000 0.204 0.000 0.856 239 D CB -0.068 40.720 40.800 -0.019 0.000 0.922 239 D HN 0.403 nan 8.370 nan 0.000 0.518 240 G N -0.207 108.631 108.800 0.063 0.000 2.176 240 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 240 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 240 G C 0.388 175.244 174.900 -0.074 0.000 0.979 240 G CA 0.346 45.453 45.100 0.012 0.000 0.641 240 G HN 0.448 nan 8.290 nan 0.000 0.530 241 T N 2.244 116.735 114.554 -0.106 0.000 2.870 241 T HA 0.451 4.800 4.350 -0.002 0.000 0.300 241 T C 0.689 175.353 174.700 -0.060 0.000 0.989 241 T CA 0.745 62.787 62.100 -0.097 0.000 1.139 241 T CB 1.113 69.914 68.868 -0.113 0.000 0.920 241 T HN 0.216 nan 8.240 nan 0.000 0.537 242 T N 5.094 119.623 114.554 -0.042 0.000 2.738 242 T HA 0.161 4.510 4.350 -0.002 0.000 0.293 242 T C 1.558 176.249 174.700 -0.015 0.000 0.913 242 T CA -0.249 61.839 62.100 -0.020 0.000 1.103 242 T CB 0.102 68.964 68.868 -0.010 0.000 0.880 242 T HN 0.422 nan 8.240 nan 0.000 0.526 243 L N 3.571 124.793 121.223 -0.001 0.000 2.127 243 L HA 0.155 4.494 4.340 -0.002 0.000 0.203 243 L C 0.421 177.291 176.870 -0.001 0.000 1.080 243 L CA 0.655 55.498 54.840 0.006 0.000 0.768 243 L CB 0.191 42.274 42.059 0.039 0.000 0.924 243 L HN 0.376 nan 8.230 nan 0.000 0.444 244 V N -0.440 119.472 119.914 -0.005 0.000 2.686 244 V HA 0.366 4.485 4.120 -0.002 0.000 0.306 244 V C -1.006 175.080 176.094 -0.013 0.000 1.065 244 V CA -0.621 61.668 62.300 -0.018 0.000 0.894 244 V CB 1.880 33.686 31.823 -0.028 0.000 1.004 244 V HN 0.105 nan 8.190 nan 0.000 0.424 245 Q N 2.422 122.202 119.800 -0.033 0.000 2.290 245 Q HA 0.663 5.002 4.340 -0.002 0.000 0.269 245 Q C 0.032 175.976 176.000 -0.093 0.000 1.016 245 Q CA -0.084 55.706 55.803 -0.021 0.000 0.754 245 Q CB 1.880 30.614 28.738 -0.006 0.000 1.247 245 Q HN 1.006 nan 8.270 nan 0.000 0.451 246 G N 2.707 111.481 108.800 -0.043 0.000 2.544 246 G HA2 0.115 4.074 3.960 -0.002 0.000 0.242 246 G HA3 0.115 4.074 3.960 -0.002 0.000 0.242 246 G C -0.412 174.424 174.900 -0.106 0.000 1.247 246 G CA -0.274 44.788 45.100 -0.063 0.000 0.840 246 G HN 0.666 nan 8.290 nan 0.000 0.578 247 H N 0.303 119.414 119.070 0.068 0.000 2.603 247 H HA 0.187 4.742 4.556 -0.002 0.000 0.370 247 H C 0.350 175.726 175.328 0.079 0.000 1.225 247 H CA 0.301 56.395 56.048 0.076 0.000 1.410 247 H CB 0.869 30.676 29.762 0.075 0.000 1.495 247 H HN 0.332 nan 8.280 nan 0.000 0.602 248 R N 2.468 123.107 120.500 0.231 0.000 2.215 248 R HA 0.307 4.646 4.340 -0.002 0.000 0.337 248 R C -0.307 176.107 176.300 0.190 0.000 1.010 248 R CA -0.438 55.760 56.100 0.163 0.000 0.871 248 R CB 0.357 30.756 30.300 0.164 0.000 1.134 248 R HN 0.511 nan 8.270 nan 0.000 0.477 249 N N 3.152 121.881 118.700 0.050 0.000 2.242 249 N HA 0.358 5.097 4.740 -0.002 0.000 0.292 249 N C -2.815 172.547 175.510 -0.246 0.000 1.125 249 N CA -1.779 51.212 53.050 -0.098 0.000 0.783 249 N CB 2.802 41.318 38.487 0.049 0.000 1.558 249 N HN 0.200 nan 8.380 nan 0.000 0.472 250 P HA 0.016 nan 4.420 nan 0.000 0.269 250 P C -0.324 176.883 177.300 -0.155 0.000 1.209 250 P CA 0.424 63.261 63.100 -0.438 0.000 0.776 250 P CB 0.418 31.775 31.700 -0.572 0.000 0.876 251 W N -1.517 119.699 121.300 -0.140 0.000 2.323 251 W HA -0.209 4.450 4.660 -0.002 0.000 0.261 251 W C 0.546 177.056 176.519 -0.015 0.000 1.029 251 W CA 0.742 58.050 57.345 -0.061 0.000 0.499 251 W CB -2.081 27.337 29.460 -0.070 0.000 2.045 251 W HN 0.412 nan 8.180 nan 0.000 1.374 252 E N 1.564 121.843 120.200 0.132 0.000 2.415 252 E HA 0.139 4.487 4.350 -0.002 0.000 0.263 252 E C 0.347 177.002 176.600 0.091 0.000 0.995 252 E CA 0.067 56.535 56.400 0.113 0.000 0.915 252 E CB 0.308 30.054 29.700 0.077 0.000 0.951 252 E HN 0.010 nan 8.360 nan 0.000 0.449 253 I N 6.153 126.779 120.570 0.093 0.000 2.306 253 I HA 0.144 4.313 4.170 -0.002 0.000 0.288 253 I C -0.432 175.652 176.117 -0.054 0.000 1.036 253 I CA -0.670 60.633 61.300 0.006 0.000 1.221 253 I CB 0.869 38.886 38.000 0.028 0.000 1.385 253 I HN 0.308 nan 8.210 nan 0.000 0.472 254 V N 6.680 126.544 119.914 -0.083 0.000 2.385 254 V HA 0.403 4.522 4.120 -0.002 0.000 0.269 254 V C 0.694 176.690 176.094 -0.163 0.000 1.043 254 V CA -0.286 61.963 62.300 -0.084 0.000 0.906 254 V CB 1.138 32.937 31.823 -0.040 0.000 0.995 254 V HN 0.900 nan 8.190 nan 0.000 0.467 255 T N 1.726 116.170 114.554 -0.183 0.000 2.924 255 T HA 0.937 5.286 4.350 -0.002 0.000 0.291 255 T C -0.146 174.460 174.700 -0.158 0.000 1.045 255 T CA -0.417 61.538 62.100 -0.241 0.000 1.015 255 T CB 2.257 70.882 68.868 -0.404 0.000 1.103 255 T HN 1.078 nan 8.240 nan 0.000 0.496 256 G N 0.516 109.204 108.800 -0.186 0.000 2.632 256 G HA2 0.517 4.476 3.960 -0.002 0.000 0.292 256 G HA3 0.517 4.476 3.960 -0.002 0.000 0.292 256 G C -1.618 173.124 174.900 -0.264 0.000 1.465 256 G CA -0.794 44.207 45.100 -0.165 0.000 0.824 256 G HN 0.667 nan 8.290 nan 0.000 0.509 257 E N 0.440 120.496 120.200 -0.239 0.000 2.259 257 E HA 0.387 4.736 4.350 -0.002 0.000 0.281 257 E C -0.142 176.109 176.600 -0.581 0.000 1.027 257 E CA -0.346 55.803 56.400 -0.419 0.000 0.838 257 E CB 1.912 31.444 29.700 -0.279 0.000 1.066 257 E HN 0.228 nan 8.360 nan 0.000 0.401 258 I N 2.886 122.852 120.570 -1.007 0.000 2.530 258 I HA 0.237 4.406 4.170 -0.002 0.000 0.297 258 I C -0.489 175.000 176.117 -1.046 0.000 1.011 258 I CA -0.853 59.745 61.300 -1.170 0.000 1.107 258 I CB 0.858 37.961 38.000 -1.495 0.000 1.285 258 I HN 0.427 nan 8.210 nan 0.000 0.436 259 Y N 5.805 125.862 120.300 -0.404 0.000 2.787 259 Y HA 0.315 4.864 4.550 -0.002 0.000 0.352 259 Y C -1.758 174.233 175.900 0.152 0.000 1.027 259 Y CA -1.666 56.426 58.100 -0.013 0.000 1.219 259 Y CB 0.787 39.320 38.460 0.121 0.000 1.110 259 Y HN 0.410 nan 8.280 nan 0.000 0.614 260 P HA -0.237 nan 4.420 nan 0.000 0.216 260 P C 1.688 179.061 177.300 0.122 0.000 1.153 260 P CA 1.390 64.614 63.100 0.206 0.000 0.858 260 P CB 0.507 32.291 31.700 0.141 0.000 0.789 261 K N -0.527 119.931 120.400 0.098 0.000 2.209 261 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 261 K C 1.957 178.524 176.600 -0.055 0.000 1.048 261 K CA 1.426 57.722 56.287 0.015 0.000 0.940 261 K CB -0.936 31.584 32.500 0.033 0.000 0.729 261 K HN 0.085 nan 8.250 nan 0.000 0.451 262 M N -0.761 118.844 119.600 0.009 0.000 2.132 262 M HA -0.076 4.402 4.480 -0.002 0.000 0.263 262 M C 2.160 178.076 176.300 -0.640 0.000 1.065 262 M CA 1.556 56.779 55.300 -0.128 0.000 1.122 262 M CB -0.319 32.378 32.600 0.162 0.000 1.365 262 M HN 0.248 nan 8.290 nan 0.000 0.411 263 A N 0.613 123.026 122.820 -0.679 0.000 1.902 263 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 263 A C 1.671 178.873 177.584 -0.637 0.000 1.181 263 A CA 2.061 53.470 52.037 -1.047 0.000 0.623 263 A CB -0.761 17.961 19.000 -0.464 0.000 0.818 263 A HN 0.371 nan 8.150 nan 0.000 0.443 264 D N 0.275 120.465 120.400 -0.350 0.000 2.104 264 D HA -0.145 4.493 4.640 -0.002 0.000 0.194 264 D C 1.638 177.751 176.300 -0.312 0.000 0.994 264 D CA 1.465 55.310 54.000 -0.258 0.000 0.830 264 D CB -0.431 40.278 40.800 -0.151 0.000 0.959 264 D HN 0.374 nan 8.370 nan 0.000 0.452 265 N N 0.342 118.840 118.700 -0.338 0.000 2.244 265 N HA -0.061 4.678 4.740 -0.002 0.000 0.183 265 N C 1.636 176.846 175.510 -0.501 0.000 1.016 265 N CA 1.126 53.980 53.050 -0.326 0.000 0.866 265 N CB -0.350 37.994 38.487 -0.239 0.000 0.980 265 N HN 0.145 nan 8.380 nan 0.000 0.430 266 A N 1.197 123.527 122.820 -0.817 0.000 1.898 266 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 266 A C 2.226 179.373 177.584 -0.728 0.000 1.181 266 A CA 1.125 52.363 52.037 -1.332 0.000 0.620 266 A CB -0.380 17.496 19.000 -1.873 0.000 0.819 266 A HN 0.205 nan 8.150 nan 0.000 0.442 267 R N -0.591 119.615 120.500 -0.490 0.000 2.096 267 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 267 R C 1.940 178.116 176.300 -0.208 0.000 1.127 267 R CA 1.394 57.339 56.100 -0.259 0.000 0.968 267 R CB -0.406 29.767 30.300 -0.212 0.000 0.861 267 R HN 0.516 nan 8.270 nan 0.000 0.440 268 L N -0.731 120.352 121.223 -0.234 0.000 2.131 268 L HA -0.053 4.286 4.340 -0.002 0.000 0.206 268 L C 1.950 178.729 176.870 -0.152 0.000 1.087 268 L CA 1.032 55.762 54.840 -0.184 0.000 0.767 268 L CB -0.044 41.917 42.059 -0.164 0.000 0.917 268 L HN 0.098 nan 8.230 nan 0.000 0.441 269 S N -2.322 113.292 115.700 -0.143 0.000 2.497 269 S HA 0.057 4.526 4.470 -0.002 0.000 0.221 269 S C 0.180 174.882 174.600 0.171 0.000 1.037 269 S CA -0.315 57.874 58.200 -0.018 0.000 0.920 269 S CB 0.134 63.327 63.200 -0.012 0.000 0.800 269 S HN 0.191 nan 8.310 nan 0.000 0.505 270 W N 1.933 123.208 121.300 -0.042 0.000 2.184 270 W HA 0.571 5.230 4.660 -0.002 0.000 0.338 270 W C 1.289 177.807 176.519 -0.002 0.000 1.257 270 W CA -0.951 56.394 57.345 0.001 0.000 1.243 270 W CB -0.146 29.339 29.460 0.040 0.000 1.122 270 W HN 0.203 nan 8.180 nan 0.000 0.585 271 G N 0.887 109.824 108.800 0.228 0.000 2.687 271 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.222 271 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.222 271 G C 1.172 176.172 174.900 0.168 0.000 1.445 271 G CA -0.156 45.048 45.100 0.174 0.000 0.836 271 G HN 0.394 nan 8.290 nan 0.000 0.598 272 L N 0.720 121.998 121.223 0.092 0.000 2.127 272 L HA -0.021 4.317 4.340 -0.002 0.000 0.211 272 L C 2.378 179.319 176.870 0.118 0.000 1.089 272 L CA 1.105 55.990 54.840 0.076 0.000 0.757 272 L CB -0.208 41.862 42.059 0.018 0.000 0.899 272 L HN 0.220 nan 8.230 nan 0.000 0.434 273 E N -1.072 119.207 120.200 0.132 0.000 2.479 273 E HA -0.011 4.337 4.350 -0.002 0.000 0.193 273 E C 0.650 177.348 176.600 0.162 0.000 1.049 273 E CA -0.042 56.494 56.400 0.226 0.000 0.870 273 E CB -0.072 29.780 29.700 0.254 0.000 0.944 273 E HN 0.150 nan 8.360 nan 0.000 0.492 274 N N 1.120 119.934 118.700 0.189 0.000 3.259 274 N HA 0.079 4.818 4.740 -0.002 0.000 0.308 274 N C -0.201 175.385 175.510 0.127 0.000 1.334 274 N CA 0.016 53.167 53.050 0.168 0.000 1.202 274 N CB -0.204 38.401 38.487 0.196 0.000 1.485 274 N HN 0.204 nan 8.380 nan 0.000 0.549 275 N N 0.382 119.075 118.700 -0.011 0.000 2.166 275 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 275 N C 1.785 177.300 175.510 0.008 0.000 1.019 275 N CA 0.687 53.721 53.050 -0.027 0.000 0.856 275 N CB 0.292 38.682 38.487 -0.161 0.000 0.993 275 N HN 0.424 nan 8.380 nan 0.000 0.426 276 I N -0.223 120.348 120.570 0.003 0.000 2.361 276 I HA -0.305 3.864 4.170 -0.002 0.000 0.251 276 I C 1.881 178.080 176.117 0.138 0.000 1.133 276 I CA 1.197 62.523 61.300 0.043 0.000 1.413 276 I CB 0.011 38.028 38.000 0.028 0.000 1.073 276 I HN 0.212 nan 8.210 nan 0.000 0.424 277 Y N 1.802 122.141 120.300 0.065 0.000 2.243 277 Y HA -0.189 4.359 4.550 -0.002 0.000 0.293 277 Y C 2.309 178.335 175.900 0.210 0.000 1.124 277 Y CA 1.584 59.760 58.100 0.128 0.000 1.159 277 Y CB -0.375 38.115 38.460 0.049 0.000 1.008 277 Y HN 0.222 nan 8.280 nan 0.000 0.527 278 N N 0.762 119.589 118.700 0.212 0.000 2.137 278 N HA -0.213 4.526 4.740 -0.002 0.000 0.190 278 N C 1.886 177.396 175.510 0.000 0.000 1.017 278 N CA 1.450 54.578 53.050 0.131 0.000 0.859 278 N CB -0.842 37.726 38.487 0.135 0.000 1.002 278 N HN 0.403 nan 8.380 nan 0.000 0.428 279 L N 0.781 121.995 121.223 -0.016 0.000 2.051 279 L HA -0.108 4.231 4.340 -0.002 0.000 0.214 279 L C 1.724 178.519 176.870 -0.126 0.000 1.076 279 L CA 2.010 56.813 54.840 -0.062 0.000 0.758 279 L CB -0.941 41.084 42.059 -0.057 0.000 0.890 279 L HN 0.215 nan 8.230 nan 0.000 0.433 280 G N -3.637 105.048 108.800 -0.190 0.000 3.159 280 G HA2 0.062 4.021 3.960 -0.002 0.000 0.232 280 G HA3 0.062 4.021 3.960 -0.002 0.000 0.232 280 G C -0.247 174.172 174.900 -0.802 0.000 1.116 280 G CA 0.056 44.923 45.100 -0.388 0.000 0.767 280 G HN 0.606 nan 8.290 nan 0.000 0.547 281 H N 0.003 118.866 119.070 -0.344 0.000 2.825 281 H HA 0.217 4.771 4.556 -0.002 0.000 0.226 281 H C 0.270 175.531 175.328 -0.112 0.000 1.414 281 H CA -0.842 54.988 56.048 -0.363 0.000 1.198 281 H CB 0.257 29.632 29.762 -0.645 0.000 2.013 281 H HN 0.254 nan 8.280 nan 0.000 0.530 282 R N 0.261 120.720 120.500 -0.069 0.000 2.491 282 R HA 0.406 4.745 4.340 -0.002 0.000 0.283 282 R C 0.494 176.770 176.300 -0.040 0.000 1.072 282 R CA 0.326 56.405 56.100 -0.035 0.000 1.048 282 R CB 0.416 30.683 30.300 -0.055 0.000 0.983 282 R HN 0.432 nan 8.270 nan 0.000 0.450 283 G N 3.165 111.907 108.800 -0.098 0.000 2.272 283 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.280 283 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.280 283 G C 0.159 175.004 174.900 -0.090 0.000 1.067 283 G CA 0.598 45.620 45.100 -0.130 0.000 0.902 283 G HN 0.955 nan 8.290 nan 0.000 0.500 284 Y N -2.147 118.176 120.300 0.039 0.000 2.574 284 Y HA 0.275 4.824 4.550 -0.002 0.000 0.294 284 Y C 2.032 177.962 175.900 0.050 0.000 1.142 284 Y CA 0.822 58.955 58.100 0.054 0.000 1.314 284 Y CB -0.526 38.000 38.460 0.110 0.000 0.991 284 Y HN 0.180 nan 8.280 nan 0.000 0.555 285 V N 0.942 120.831 119.914 -0.043 0.000 2.323 285 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 285 V C 2.719 178.838 176.094 0.041 0.000 1.041 285 V CA 1.823 64.147 62.300 0.039 0.000 1.025 285 V CB -1.137 30.649 31.823 -0.061 0.000 0.656 285 V HN 0.581 nan 8.190 nan 0.000 0.451 286 A N -0.744 122.078 122.820 0.003 0.000 1.970 286 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 286 A C 1.466 179.071 177.584 0.034 0.000 1.170 286 A CA 0.897 52.941 52.037 0.013 0.000 0.645 286 A CB -0.036 18.960 19.000 -0.007 0.000 0.816 286 A HN 0.434 nan 8.150 nan 0.000 0.447 287 K N 0.612 121.043 120.400 0.051 0.000 2.604 287 K HA 0.391 4.710 4.320 -0.002 0.000 0.247 287 K C -3.164 173.499 176.600 0.105 0.000 0.956 287 K CA -2.455 53.870 56.287 0.064 0.000 0.896 287 K CB 1.528 34.054 32.500 0.043 0.000 1.131 287 K HN -0.083 nan 8.250 nan 0.000 0.440 288 P HA -0.038 nan 4.420 nan 0.000 0.261 288 P C 0.551 177.939 177.300 0.148 0.000 1.173 288 P CA 1.279 64.454 63.100 0.126 0.000 0.760 288 P CB 0.704 32.462 31.700 0.095 0.000 0.783 289 G N 2.141 111.043 108.800 0.170 0.000 2.234 289 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.260 289 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.260 289 G C 0.565 175.532 174.900 0.111 0.000 0.987 289 G CA 0.280 45.501 45.100 0.202 0.000 0.625 289 G HN 1.060 nan 8.290 nan 0.000 0.532 290 G N -0.751 108.109 108.800 0.099 0.000 2.814 290 G HA2 0.296 4.255 3.960 -0.002 0.000 0.677 290 G HA3 0.296 4.255 3.960 -0.002 0.000 0.677 290 G C -0.431 174.356 174.900 -0.189 0.000 1.429 290 G CA 0.754 45.852 45.100 -0.003 0.000 0.868 290 G HN 1.634 nan 8.290 nan 0.000 0.553 291 E N -0.159 119.958 120.200 -0.139 0.000 2.217 291 E HA 0.487 4.836 4.350 -0.002 0.000 0.279 291 E C 1.169 177.636 176.600 -0.222 0.000 1.068 291 E CA -0.051 56.282 56.400 -0.112 0.000 0.882 291 E CB 0.254 29.924 29.700 -0.050 0.000 1.039 291 E HN 0.528 nan 8.360 nan 0.000 0.418 292 H N 1.673 120.687 119.070 -0.092 0.000 2.529 292 H HA 0.070 4.624 4.556 -0.002 0.000 0.277 292 H C -0.157 175.095 175.328 -0.127 0.000 0.999 292 H CA 0.869 56.823 56.048 -0.157 0.000 1.256 292 H CB 0.344 30.025 29.762 -0.135 0.000 1.402 292 H HN 0.375 nan 8.280 nan 0.000 0.566 293 D N 0.450 120.855 120.400 0.009 0.000 2.339 293 D HA 0.158 4.797 4.640 -0.002 0.000 0.241 293 D C 0.960 177.231 176.300 -0.048 0.000 1.183 293 D CA -0.050 53.936 54.000 -0.022 0.000 0.859 293 D CB 0.947 41.741 40.800 -0.010 0.000 1.067 293 D HN 0.268 nan 8.370 nan 0.000 0.484 294 A N 3.042 125.822 122.820 -0.067 0.000 2.121 294 A HA 0.229 4.548 4.320 -0.002 0.000 0.218 294 A C 1.693 179.252 177.584 -0.041 0.000 1.154 294 A CA 0.985 52.983 52.037 -0.066 0.000 0.679 294 A CB -0.462 18.489 19.000 -0.083 0.000 0.795 294 A HN 1.057 nan 8.150 nan 0.000 0.458 295 G N -1.607 107.171 108.800 -0.036 0.000 2.136 295 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.242 295 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.242 295 G C -0.078 174.817 174.900 -0.008 0.000 0.989 295 G CA 0.303 45.391 45.100 -0.019 0.000 0.682 295 G HN 0.566 nan 8.290 nan 0.000 0.522 296 L N 1.264 122.474 121.223 -0.022 0.000 2.294 296 L HA 0.419 4.758 4.340 -0.002 0.000 0.283 296 L C 1.943 178.800 176.870 -0.022 0.000 1.015 296 L CA -0.278 54.566 54.840 0.005 0.000 0.831 296 L CB 1.297 43.357 42.059 0.003 0.000 1.217 296 L HN 0.317 nan 8.230 nan 0.000 0.420 297 T N -0.981 113.589 114.554 0.027 0.000 2.788 297 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 297 T C 1.679 176.397 174.700 0.030 0.000 1.044 297 T CA 1.743 63.852 62.100 0.014 0.000 1.139 297 T CB -0.475 68.403 68.868 0.016 0.000 0.867 297 T HN 0.669 nan 8.240 nan 0.000 0.454 298 Y N 1.640 121.934 120.300 -0.011 0.000 2.293 298 Y HA 0.133 4.682 4.550 -0.002 0.000 0.291 298 Y C 2.075 178.030 175.900 0.092 0.000 1.137 298 Y CA 0.194 58.312 58.100 0.031 0.000 1.202 298 Y CB -0.533 37.963 38.460 0.059 0.000 0.990 298 Y HN 0.079 nan 8.280 nan 0.000 0.537 299 I N 1.439 121.570 120.570 -0.733 0.000 2.179 299 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 299 I C 2.193 178.163 176.117 -0.245 0.000 1.088 299 I CA 1.589 62.513 61.300 -0.627 0.000 1.357 299 I CB -1.055 36.633 38.000 -0.520 0.000 1.051 299 I HN 0.339 nan 8.210 nan 0.000 0.409 300 K N 0.512 120.818 120.400 -0.156 0.000 2.057 300 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 300 K C 1.758 178.338 176.600 -0.033 0.000 1.050 300 K CA 1.480 57.720 56.287 -0.079 0.000 0.935 300 K CB -0.132 32.333 32.500 -0.058 0.000 0.715 300 K HN 0.230 nan 8.250 nan 0.000 0.439 301 D N 0.910 121.308 120.400 -0.003 0.000 2.097 301 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 301 D C 1.797 178.152 176.300 0.092 0.000 0.989 301 D CA 0.838 54.864 54.000 0.044 0.000 0.827 301 D CB -0.238 40.593 40.800 0.052 0.000 0.966 301 D HN -0.025 nan 8.370 nan 0.000 0.456 302 L N 0.835 122.137 121.223 0.132 0.000 2.046 302 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 302 L C 2.118 179.013 176.870 0.042 0.000 1.077 302 L CA 1.553 56.472 54.840 0.131 0.000 0.747 302 L CB -0.829 41.308 42.059 0.130 0.000 0.896 302 L HN -0.013 nan 8.230 nan 0.000 0.432 303 A N -0.939 121.878 122.820 -0.006 0.000 1.972 303 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 303 A C 2.223 179.807 177.584 -0.000 0.000 1.169 303 A CA 1.510 53.537 52.037 -0.017 0.000 0.635 303 A CB -0.848 18.126 19.000 -0.044 0.000 0.810 303 A HN 0.486 nan 8.150 nan 0.000 0.446 304 A N -1.840 120.985 122.820 0.008 0.000 2.275 304 A HA 0.435 4.754 4.320 -0.002 0.000 0.212 304 A C 1.656 179.254 177.584 0.024 0.000 1.201 304 A CA 1.055 53.099 52.037 0.011 0.000 0.843 304 A CB -0.868 18.136 19.000 0.006 0.000 0.873 304 A HN 1.860 nan 8.150 nan 0.000 0.492 305 G N 0.597 109.420 108.800 0.039 0.000 2.176 305 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.252 305 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.252 305 G C 0.283 175.220 174.900 0.062 0.000 1.024 305 G CA 0.670 45.800 45.100 0.049 0.000 0.755 305 G HN 0.992 nan 8.290 nan 0.000 0.507 306 K N -0.830 119.615 120.400 0.076 0.000 2.934 306 K HA 0.376 4.695 4.320 -0.002 0.000 0.210 306 K C 0.170 176.826 176.600 0.093 0.000 1.122 306 K CA -1.019 55.307 56.287 0.066 0.000 1.033 306 K CB 0.543 33.059 32.500 0.026 0.000 0.779 306 K HN 0.265 nan 8.250 nan 0.000 0.459 307 Y N 3.280 123.587 120.300 0.013 0.000 2.677 307 Y HA -0.049 4.500 4.550 -0.002 0.000 0.335 307 Y C -0.398 175.487 175.900 -0.025 0.000 1.162 307 Y CA 0.706 58.817 58.100 0.018 0.000 1.483 307 Y CB 0.482 38.979 38.460 0.060 0.000 1.209 307 Y HN 0.247 nan 8.280 nan 0.000 0.528 308 K N 7.659 127.886 120.400 -0.288 0.000 2.565 308 K HA 0.376 4.695 4.320 -0.002 0.000 0.249 308 K C -1.888 174.418 176.600 -0.490 0.000 0.958 308 K CA -0.644 55.479 56.287 -0.273 0.000 0.806 308 K CB 0.872 33.280 32.500 -0.153 0.000 1.194 308 K HN 0.740 nan 8.250 nan 0.000 0.434 309 L N 5.699 126.571 121.223 -0.586 0.000 2.397 309 L HA 0.255 4.593 4.340 -0.002 0.000 0.271 309 L C -1.536 174.872 176.870 -0.770 0.000 1.148 309 L CA -1.991 52.303 54.840 -0.909 0.000 0.825 309 L CB 0.835 42.105 42.059 -1.314 0.000 1.117 309 L HN 0.584 nan 8.230 nan 0.000 0.456 310 P HA -0.152 nan 4.420 nan 0.000 0.221 310 P C 0.530 177.794 177.300 -0.060 0.000 1.145 310 P CA 1.230 64.180 63.100 -0.249 0.000 0.795 310 P CB 0.014 31.680 31.700 -0.056 0.000 0.775 311 W N -1.531 119.786 121.300 0.029 0.000 3.239 311 W HA 0.425 5.084 4.660 -0.001 0.000 0.348 311 W C 1.108 177.666 176.519 0.066 0.000 1.183 311 W CA -0.405 56.990 57.345 0.083 0.000 1.819 311 W CB -1.122 28.378 29.460 0.068 0.000 1.091 311 W HN -0.123 nan 8.180 nan 0.000 0.629 312 E N 1.229 121.366 120.200 -0.106 0.000 2.204 312 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 312 E C 0.742 177.339 176.600 -0.005 0.000 0.990 312 E CA 1.432 57.803 56.400 -0.048 0.000 0.821 312 E CB -0.080 29.539 29.700 -0.135 0.000 0.750 312 E HN 0.274 nan 8.360 nan 0.000 0.477 313 D N -0.529 119.820 120.400 -0.084 0.000 2.336 313 D HA -0.037 4.602 4.640 -0.002 0.000 0.229 313 D C 0.599 176.684 176.300 -0.359 0.000 1.061 313 D CA 0.646 54.513 54.000 -0.222 0.000 0.875 313 D CB 0.148 40.760 40.800 -0.314 0.000 0.904 313 D HN 0.274 nan 8.370 nan 0.000 0.525 314 H N -0.905 118.224 119.070 0.097 0.000 2.767 314 H HA 0.268 4.824 4.556 -0.001 0.000 0.260 314 H C 0.522 175.907 175.328 0.095 0.000 1.172 314 H CA -0.175 55.927 56.048 0.090 0.000 1.048 314 H CB 0.661 30.481 29.762 0.097 0.000 1.697 314 H HN 0.092 nan 8.280 nan 0.000 0.606 315 M N 0.375 120.084 119.600 0.182 0.000 2.291 315 M HA 0.179 4.658 4.480 -0.002 0.000 0.324 315 M C 1.139 177.495 176.300 0.095 0.000 1.148 315 M CA 0.125 55.518 55.300 0.156 0.000 1.104 315 M CB 1.825 34.531 32.600 0.175 0.000 1.483 315 M HN -0.006 nan 8.290 nan 0.000 0.467 316 K N 1.210 121.654 120.400 0.073 0.000 2.167 316 K HA 0.332 4.650 4.320 -0.002 0.000 0.214 316 K C 0.189 176.810 176.600 0.036 0.000 1.024 316 K CA 0.556 56.869 56.287 0.043 0.000 0.951 316 K CB 0.158 32.673 32.500 0.025 0.000 0.907 316 K HN 0.510 nan 8.250 nan 0.000 0.459 317 I N 2.907 123.498 120.570 0.036 0.000 2.483 317 I HA -0.037 4.132 4.170 -0.002 0.000 0.291 317 I C 0.679 176.824 176.117 0.048 0.000 1.112 317 I CA 0.719 62.038 61.300 0.032 0.000 1.350 317 I CB 0.276 38.290 38.000 0.024 0.000 1.419 317 I HN 0.321 nan 8.210 nan 0.000 0.523 318 K N 3.811 124.236 120.400 0.041 0.000 2.588 318 K HA 0.133 4.452 4.320 -0.002 0.000 0.216 318 K C -0.821 175.799 176.600 0.034 0.000 1.382 318 K CA -0.143 56.170 56.287 0.043 0.000 1.008 318 K CB 0.892 33.417 32.500 0.043 0.000 1.138 318 K HN 0.780 nan 8.250 nan 0.000 0.619 319 D N -2.195 118.225 120.400 0.033 0.000 2.602 319 D HA 0.225 4.864 4.640 -0.002 0.000 0.236 319 D C 0.038 176.373 176.300 0.059 0.000 1.209 319 D CA -0.887 53.134 54.000 0.035 0.000 0.831 319 D CB 1.294 42.108 40.800 0.024 0.000 1.478 319 D HN -0.086 nan 8.370 nan 0.000 0.438 320 G N -0.591 108.267 108.800 0.098 0.000 3.639 320 G HA2 0.252 4.211 3.960 -0.002 0.000 0.279 320 G HA3 0.252 4.211 3.960 -0.002 0.000 0.279 320 G C 0.592 175.600 174.900 0.180 0.000 1.312 320 G CA 0.012 45.237 45.100 0.208 0.000 1.355 320 G HN 0.496 nan 8.290 nan 0.000 0.595 321 S N -0.694 115.043 115.700 0.062 0.000 2.605 321 S HA 0.161 4.630 4.470 -0.002 0.000 0.217 321 S C 1.642 176.215 174.600 -0.045 0.000 0.958 321 S CA -0.321 57.877 58.200 -0.004 0.000 0.919 321 S CB 0.078 63.264 63.200 -0.023 0.000 0.780 321 S HN 0.346 nan 8.310 nan 0.000 0.507 322 I N -0.597 119.944 120.570 -0.048 0.000 3.578 322 I HA 0.145 4.314 4.170 -0.002 0.000 0.295 322 I C 0.774 176.657 176.117 -0.390 0.000 1.280 322 I CA 0.702 61.884 61.300 -0.197 0.000 1.347 322 I CB 0.217 38.091 38.000 -0.209 0.000 1.051 322 I HN 0.273 nan 8.210 nan 0.000 0.460 323 Y N 0.020 120.290 120.300 -0.049 0.000 2.723 323 Y HA 0.433 4.982 4.550 -0.002 0.000 0.272 323 Y C 0.936 176.701 175.900 -0.225 0.000 1.142 323 Y CA 0.297 58.333 58.100 -0.107 0.000 1.217 323 Y CB 0.988 39.407 38.460 -0.070 0.000 1.391 323 Y HN -0.064 nan 8.280 nan 0.000 0.479 324 G N 0.105 108.808 108.800 -0.161 0.000 2.220 324 G HA2 0.138 4.096 3.960 -0.002 0.000 0.221 324 G HA3 0.138 4.096 3.960 -0.002 0.000 0.221 324 G C -1.834 172.710 174.900 -0.592 0.000 2.189 324 G CA -0.859 44.059 45.100 -0.304 0.000 1.153 324 G HN -0.019 nan 8.290 nan 0.000 0.621 325 Y N 0.253 120.461 120.300 -0.153 0.000 2.396 325 Y HA 0.549 5.098 4.550 -0.002 0.000 0.332 325 Y C -2.331 173.326 175.900 -0.404 0.000 1.034 325 Y CA -2.411 55.477 58.100 -0.354 0.000 1.057 325 Y CB 2.744 41.099 38.460 -0.176 0.000 1.220 325 Y HN 0.252 nan 8.280 nan 0.000 0.440 326 P HA 0.154 nan 4.420 nan 0.000 0.275 326 P C 0.543 177.755 177.300 -0.147 0.000 1.276 326 P CA -0.114 62.793 63.100 -0.321 0.000 0.782 326 P CB 0.619 32.091 31.700 -0.379 0.000 0.851 327 T N -2.090 112.440 114.554 -0.041 0.000 3.069 327 T HA 0.022 4.371 4.350 -0.002 0.000 0.252 327 T C 1.148 175.866 174.700 0.030 0.000 1.053 327 T CA 0.239 62.348 62.100 0.015 0.000 0.964 327 T CB -0.626 68.249 68.868 0.012 0.000 1.005 327 T HN 0.135 nan 8.240 nan 0.000 0.532 328 T N 1.085 115.656 114.554 0.027 0.000 2.942 328 T HA 0.485 4.834 4.350 -0.002 0.000 0.265 328 T C 1.242 175.979 174.700 0.061 0.000 1.062 328 T CA 0.852 62.972 62.100 0.035 0.000 1.139 328 T CB -0.281 68.601 68.868 0.024 0.000 0.883 328 T HN 0.839 nan 8.240 nan 0.000 0.468 329 G N -0.663 108.195 108.800 0.097 0.000 2.373 329 G HA2 0.463 4.422 3.960 -0.002 0.000 0.250 329 G HA3 0.463 4.422 3.960 -0.002 0.000 0.250 329 G C -0.020 174.988 174.900 0.179 0.000 1.304 329 G CA -0.309 44.869 45.100 0.131 0.000 0.948 329 G HN 0.937 nan 8.290 nan 0.000 0.474 330 G N -0.602 108.283 108.800 0.142 0.000 2.698 330 G HA2 0.333 4.292 3.960 -0.002 0.000 0.233 330 G HA3 0.333 4.292 3.960 -0.002 0.000 0.233 330 G C -0.264 174.728 174.900 0.153 0.000 1.352 330 G CA 1.135 46.317 45.100 0.137 0.000 0.879 330 G HN 1.848 nan 8.290 nan 0.000 0.567 331 R N -0.513 120.063 120.500 0.127 0.000 2.599 331 R HA 0.818 5.157 4.340 -0.002 0.000 0.295 331 R C -0.586 175.793 176.300 0.133 0.000 0.963 331 R CA -0.679 55.427 56.100 0.010 0.000 0.883 331 R CB 0.933 31.206 30.300 -0.045 0.000 1.171 331 R HN 1.287 nan 8.270 nan 0.000 0.450 332 F N 0.862 120.827 119.950 0.026 0.000 2.631 332 F HA 0.759 5.285 4.527 -0.002 0.000 0.308 332 F C 0.630 176.454 175.800 0.040 0.000 1.097 332 F CA -0.373 57.649 58.000 0.037 0.000 0.952 332 F CB 1.789 40.824 39.000 0.058 0.000 1.307 332 F HN 0.647 nan 8.300 nan 0.000 0.450 333 G N 1.081 110.013 108.800 0.220 0.000 2.424 333 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.207 333 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.207 333 G C 0.247 175.196 174.900 0.081 0.000 1.061 333 G CA -0.116 45.074 45.100 0.150 0.000 0.657 333 G HN 0.968 nan 8.290 nan 0.000 0.508 334 K N 0.000 120.426 120.400 0.044 0.000 2.780 334 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 334 K CA 0.000 56.312 56.287 0.041 0.000 0.838 334 K CB 0.000 32.512 32.500 0.020 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543