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 1mzf_1_A DATA FIRST_RESID 13 DATA SEQUENCE SGEPREEAGA LGPAWDESQL RSYSFPTRPI PRLSQSDPRA EELIENEEPV DATA SEQUENCE VLTDTNLVYP ALKWDLEYLQ ENIGNGDFSV YSASTHKFLY YDEKKMANFQ DATA SEQUENCE NFKPRSNREE MKFHEFVEKL QDIQQXXGEE RLYLQQTLND TVGRKIVMDF DATA SEQUENCE LGFNWNWINK QQGKRGWGQL TSNLLLIGME GNVTPAHYDE QQNFFAQIKG DATA SEQUENCE YKRCILFPPD QFECLYPYPV HHPCDRQSQV DFDNPDYERF PNFQNVVGYE DATA SEQUENCE TVVGPGDVLY IPMYWWHHIE SLLNGGITIT VNFWYKGAPT PKRIEYPLKA DATA SEQUENCE HQKVAIMRNI EKMLGEALGN PQEVGPLLNT MIKGRYN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.711 174.600 0.184 0.000 1.055 13 S CA 0.000 58.295 58.200 0.158 0.000 1.107 13 S CB 0.000 63.316 63.200 0.194 0.000 0.593 14 G N 2.172 111.066 108.800 0.157 0.000 2.629 14 G HA2 0.013 3.975 3.960 0.002 0.000 0.686 14 G HA3 0.013 3.975 3.960 0.002 0.000 0.686 14 G C -0.807 174.174 174.900 0.135 0.000 1.232 14 G CA -0.197 44.983 45.100 0.133 0.000 0.803 14 G HN 0.925 nan 8.290 nan 0.000 0.638 15 E N 1.403 121.627 120.200 0.041 0.000 2.413 15 E HA 0.376 4.727 4.350 0.002 0.000 0.263 15 E C -1.914 174.572 176.600 -0.191 0.000 1.015 15 E CA -0.989 55.377 56.400 -0.057 0.000 0.916 15 E CB 0.637 30.295 29.700 -0.071 0.000 0.947 15 E HN 0.412 nan 8.360 nan 0.000 0.440 16 P HA -0.031 nan 4.420 nan 0.000 0.263 16 P C -0.619 176.279 177.300 -0.671 0.000 1.195 16 P CA 0.255 62.638 63.100 -1.195 0.000 0.762 16 P CB 0.473 31.295 31.700 -1.463 0.000 0.799 17 R N 2.224 122.407 120.500 -0.528 0.000 2.590 17 R HA 0.146 4.487 4.340 0.002 0.000 0.274 17 R C 0.652 176.836 176.300 -0.194 0.000 1.061 17 R CA -0.222 55.763 56.100 -0.192 0.000 1.081 17 R CB 0.405 30.715 30.300 0.016 0.000 0.984 17 R HN 0.466 nan 8.270 nan 0.000 0.448 18 E N 2.914 123.044 120.200 -0.117 0.000 2.194 18 E HA 0.035 4.386 4.350 0.002 0.000 0.284 18 E C -0.248 176.332 176.600 -0.034 0.000 1.035 18 E CA -0.100 56.246 56.400 -0.090 0.000 0.836 18 E CB 0.981 30.637 29.700 -0.074 0.000 1.070 18 E HN 0.411 nan 8.360 nan 0.000 0.401 19 E N 0.952 121.141 120.200 -0.018 0.000 2.398 19 E HA 0.213 4.564 4.350 0.002 0.000 0.263 19 E C -0.161 176.447 176.600 0.013 0.000 1.046 19 E CA -0.266 56.148 56.400 0.025 0.000 0.908 19 E CB 0.896 30.625 29.700 0.047 0.000 0.963 19 E HN 0.498 nan 8.360 nan 0.000 0.431 20 A N 1.279 124.112 122.820 0.022 0.000 2.425 20 A HA 0.425 4.746 4.320 0.002 0.000 0.242 20 A C 1.058 178.648 177.584 0.011 0.000 1.077 20 A CA 0.525 52.569 52.037 0.012 0.000 0.781 20 A CB -0.012 18.995 19.000 0.013 0.000 1.020 20 A HN 0.811 nan 8.150 nan 0.000 0.494 21 G N -0.452 108.350 108.800 0.005 0.000 2.137 21 G HA2 0.180 4.141 3.960 0.002 0.000 0.237 21 G HA3 0.180 4.141 3.960 0.002 0.000 0.237 21 G C 0.997 175.898 174.900 0.001 0.000 1.002 21 G CA 0.988 46.091 45.100 0.004 0.000 0.702 21 G HN 2.645 nan 8.290 nan 0.000 0.515 22 A N -2.369 120.449 122.820 -0.004 0.000 2.826 22 A HA -0.189 4.132 4.320 0.002 0.000 0.274 22 A C 0.872 178.451 177.584 -0.007 0.000 1.443 22 A CA 1.755 53.787 52.037 -0.008 0.000 0.833 22 A CB -1.870 17.126 19.000 -0.008 0.000 1.023 22 A HN 1.583 nan 8.150 nan 0.000 0.600 23 L N -0.427 120.795 121.223 -0.002 0.000 2.417 23 L HA 0.516 4.857 4.340 0.002 0.000 0.268 23 L C 1.691 178.553 176.870 -0.013 0.000 1.158 23 L CA -0.031 54.810 54.840 0.001 0.000 0.819 23 L CB 0.510 42.579 42.059 0.017 0.000 1.112 23 L HN 0.535 nan 8.230 nan 0.000 0.458 24 G N 2.362 111.151 108.800 -0.018 0.000 2.504 24 G HA2 0.088 4.050 3.960 0.002 0.000 0.291 24 G HA3 0.088 4.050 3.960 0.002 0.000 0.291 24 G C -2.472 172.387 174.900 -0.069 0.000 1.345 24 G CA -0.647 44.428 45.100 -0.042 0.000 1.090 24 G HN 0.410 nan 8.290 nan 0.000 0.591 25 P HA 0.260 nan 4.420 nan 0.000 0.271 25 P C 0.610 177.794 177.300 -0.194 0.000 1.218 25 P CA 0.494 63.471 63.100 -0.205 0.000 0.780 25 P CB 1.086 32.619 31.700 -0.279 0.000 0.901 26 A N 2.657 125.331 122.820 -0.244 0.000 1.940 26 A HA -0.044 4.277 4.320 0.002 0.000 0.219 26 A C 0.427 177.904 177.584 -0.178 0.000 1.176 26 A CA 1.607 53.524 52.037 -0.201 0.000 0.631 26 A CB -1.047 17.839 19.000 -0.191 0.000 0.814 26 A HN 0.778 nan 8.150 nan 0.000 0.446 27 W N -1.723 119.395 121.300 -0.304 0.000 2.937 27 W HA 0.552 5.213 4.660 0.001 0.000 0.360 27 W C -1.950 174.498 176.519 -0.118 0.000 1.215 27 W CA -0.569 56.646 57.345 -0.216 0.000 1.183 27 W CB 0.046 29.344 29.460 -0.270 0.000 1.458 27 W HN 0.178 nan 8.180 nan 0.000 0.574 28 D N -1.114 119.321 120.400 0.057 0.000 2.732 28 D HA 0.304 4.946 4.640 0.002 0.000 0.229 28 D C 0.452 176.879 176.300 0.212 0.000 1.152 28 D CA -0.639 53.341 54.000 -0.033 0.000 0.854 28 D CB 2.351 43.124 40.800 -0.044 0.000 1.590 28 D HN 0.572 nan 8.370 nan 0.000 0.468 29 E N 0.346 120.636 120.200 0.150 0.000 2.164 29 E HA -0.328 4.023 4.350 0.002 0.000 0.206 29 E C 1.718 178.393 176.600 0.125 0.000 1.032 29 E CA 1.938 58.439 56.400 0.170 0.000 0.832 29 E CB -0.209 29.545 29.700 0.091 0.000 0.742 29 E HN 0.619 nan 8.360 nan 0.000 0.460 30 S N 0.520 116.270 115.700 0.084 0.000 2.488 30 S HA -0.240 4.231 4.470 0.002 0.000 0.246 30 S C 1.712 176.351 174.600 0.065 0.000 0.992 30 S CA 1.216 59.450 58.200 0.056 0.000 0.963 30 S CB -0.147 63.075 63.200 0.038 0.000 0.754 30 S HN 0.299 nan 8.310 nan 0.000 0.519 31 Q N -0.016 119.850 119.800 0.110 0.000 2.402 31 Q HA 0.342 4.683 4.340 0.002 0.000 0.206 31 Q C -0.004 176.041 176.000 0.075 0.000 0.919 31 Q CA 0.120 55.983 55.803 0.099 0.000 0.923 31 Q CB 0.110 28.933 28.738 0.142 0.000 1.048 31 Q HN 0.569 nan 8.270 nan 0.000 0.515 32 L N 1.428 122.702 121.223 0.085 0.000 2.334 32 L HA 0.328 4.670 4.340 0.002 0.000 0.277 32 L C 0.254 177.129 176.870 0.007 0.000 1.075 32 L CA -0.533 54.347 54.840 0.066 0.000 0.804 32 L CB 0.876 42.995 42.059 0.100 0.000 1.174 32 L HN -0.011 nan 8.230 nan 0.000 0.438 33 R N 0.856 121.341 120.500 -0.024 0.000 2.615 33 R HA 0.331 4.672 4.340 0.002 0.000 0.270 33 R C -0.427 175.623 176.300 -0.416 0.000 1.081 33 R CA -0.437 55.531 56.100 -0.219 0.000 1.154 33 R CB 0.889 31.036 30.300 -0.256 0.000 1.063 33 R HN 0.558 nan 8.270 nan 0.000 0.519 34 S N 1.142 116.553 115.700 -0.482 0.000 2.480 34 S HA 0.425 4.896 4.470 0.002 0.000 0.286 34 S C -1.189 173.052 174.600 -0.599 0.000 1.180 34 S CA -0.501 57.461 58.200 -0.398 0.000 1.075 34 S CB 0.508 63.596 63.200 -0.187 0.000 0.996 34 S HN 0.294 nan 8.310 nan 0.000 0.487 35 Y N 0.234 120.450 120.300 -0.141 0.000 2.576 35 Y HA 0.312 4.863 4.550 0.002 0.000 0.346 35 Y C 1.385 177.078 175.900 -0.345 0.000 1.018 35 Y CA -1.359 56.580 58.100 -0.269 0.000 1.050 35 Y CB 1.319 39.421 38.460 -0.596 0.000 1.280 35 Y HN 0.653 nan 8.280 nan 0.000 0.474 36 S N 0.089 115.782 115.700 -0.012 0.000 2.561 36 S HA 0.049 4.520 4.470 0.002 0.000 0.225 36 S C -0.022 174.570 174.600 -0.014 0.000 0.977 36 S CA 0.163 58.393 58.200 0.049 0.000 0.926 36 S CB -0.982 62.385 63.200 0.279 0.000 0.769 36 S HN 0.410 nan 8.310 nan 0.000 0.533 37 F N 0.386 120.355 119.950 0.031 0.000 2.541 37 F HA 0.944 5.472 4.527 0.002 0.000 0.331 37 F C -3.099 172.722 175.800 0.036 0.000 1.057 37 F CA -3.353 54.617 58.000 -0.051 0.000 0.975 37 F CB -0.481 38.396 39.000 -0.205 0.000 1.246 37 F HN -0.234 nan 8.300 nan 0.000 0.484 38 P HA 0.573 nan 4.420 nan 0.000 0.281 38 P C -1.022 176.450 177.300 0.286 0.000 1.264 38 P CA -0.406 62.801 63.100 0.178 0.000 0.824 38 P CB 1.652 33.416 31.700 0.107 0.000 1.092 39 T N -1.585 113.078 114.554 0.181 0.000 2.853 39 T HA 0.690 5.041 4.350 0.002 0.000 0.311 39 T C -0.826 173.912 174.700 0.064 0.000 1.307 39 T CA -1.048 61.150 62.100 0.163 0.000 1.019 39 T CB 1.584 70.583 68.868 0.218 0.000 1.264 39 T HN 0.160 nan 8.240 nan 0.000 0.497 40 R N 0.641 121.137 120.500 -0.006 0.000 2.837 40 R HA 0.662 5.003 4.340 0.002 0.000 0.271 40 R C -3.091 173.185 176.300 -0.040 0.000 0.993 40 R CA -2.385 53.682 56.100 -0.056 0.000 0.931 40 R CB 1.558 31.765 30.300 -0.154 0.000 1.206 40 R HN 0.492 nan 8.270 nan 0.000 0.474 41 P HA 0.232 nan 4.420 nan 0.000 0.271 41 P C -0.161 177.165 177.300 0.045 0.000 1.216 41 P CA -0.069 63.056 63.100 0.042 0.000 0.776 41 P CB 0.468 32.201 31.700 0.055 0.000 0.881 42 I N 5.010 125.638 120.570 0.097 0.000 2.519 42 I HA 0.199 4.370 4.170 0.002 0.000 0.287 42 I C -1.868 174.305 176.117 0.093 0.000 1.047 42 I CA -2.236 59.140 61.300 0.128 0.000 1.381 42 I CB 0.584 38.659 38.000 0.124 0.000 1.417 42 I HN 0.203 nan 8.210 nan 0.000 0.540 43 P HA 0.146 nan 4.420 nan 0.000 0.268 43 P C -1.115 176.226 177.300 0.068 0.000 1.204 43 P CA -0.106 63.037 63.100 0.072 0.000 0.768 43 P CB 0.376 32.120 31.700 0.073 0.000 0.842 44 R N 3.204 123.740 120.500 0.059 0.000 2.246 44 R HA 0.534 4.875 4.340 0.002 0.000 0.332 44 R C -0.264 176.055 176.300 0.032 0.000 0.974 44 R CA -0.475 55.656 56.100 0.051 0.000 0.837 44 R CB 0.570 30.907 30.300 0.061 0.000 1.145 44 R HN 0.465 nan 8.270 nan 0.000 0.467 45 L N 0.159 121.395 121.223 0.021 0.000 2.230 45 L HA 0.539 4.880 4.340 0.002 0.000 0.255 45 L C 0.118 176.973 176.870 -0.025 0.000 1.039 45 L CA -1.054 53.789 54.840 0.005 0.000 0.846 45 L CB 2.001 44.071 42.059 0.018 0.000 1.419 45 L HN 0.414 nan 8.230 nan 0.000 0.435 46 S N -0.616 115.063 115.700 -0.034 0.000 2.578 46 S HA 0.176 4.647 4.470 0.002 0.000 0.283 46 S C 0.496 175.055 174.600 -0.067 0.000 1.195 46 S CA -0.532 57.627 58.200 -0.068 0.000 1.050 46 S CB 1.600 64.764 63.200 -0.059 0.000 1.012 46 S HN 0.630 nan 8.310 nan 0.000 0.511 47 Q N 3.278 123.005 119.800 -0.121 0.000 2.291 47 Q HA -0.080 4.261 4.340 0.002 0.000 0.206 47 Q C 1.604 177.600 176.000 -0.007 0.000 0.976 47 Q CA 2.127 57.882 55.803 -0.080 0.000 0.875 47 Q CB -0.716 27.875 28.738 -0.244 0.000 0.927 47 Q HN 0.707 nan 8.270 nan 0.000 0.450 48 S N -0.747 114.931 115.700 -0.036 0.000 2.461 48 S HA -0.055 4.416 4.470 0.002 0.000 0.228 48 S C 0.718 175.311 174.600 -0.012 0.000 1.005 48 S CA 0.197 58.386 58.200 -0.019 0.000 0.942 48 S CB -0.331 62.848 63.200 -0.034 0.000 0.776 48 S HN 0.412 nan 8.310 nan 0.000 0.514 49 D N 3.327 123.719 120.400 -0.012 0.000 2.450 49 D HA 0.159 4.801 4.640 0.002 0.000 0.247 49 D C -1.769 174.533 176.300 0.003 0.000 1.162 49 D CA -1.699 52.298 54.000 -0.005 0.000 0.879 49 D CB 1.405 42.203 40.800 -0.002 0.000 1.163 49 D HN 0.045 nan 8.370 nan 0.000 0.472 50 P HA -0.045 nan 4.420 nan 0.000 0.222 50 P C 1.113 178.418 177.300 0.008 0.000 1.147 50 P CA 0.878 63.979 63.100 0.001 0.000 0.790 50 P CB 0.285 31.985 31.700 -0.001 0.000 0.780 51 R N -0.570 119.939 120.500 0.015 0.000 2.148 51 R HA 0.020 4.361 4.340 0.002 0.000 0.227 51 R C 2.185 178.505 176.300 0.034 0.000 1.103 51 R CA 1.247 57.363 56.100 0.026 0.000 0.983 51 R CB -0.758 29.559 30.300 0.028 0.000 0.874 51 R HN 0.162 nan 8.270 nan 0.000 0.451 52 A N 1.308 124.147 122.820 0.032 0.000 1.898 52 A HA -0.131 4.190 4.320 0.002 0.000 0.216 52 A C 1.832 179.438 177.584 0.035 0.000 1.181 52 A CA 1.086 53.150 52.037 0.046 0.000 0.620 52 A CB -0.129 18.899 19.000 0.046 0.000 0.819 52 A HN 0.126 nan 8.150 nan 0.000 0.442 53 E N -0.215 119.993 120.200 0.014 0.000 2.150 53 E HA -0.206 4.145 4.350 0.002 0.000 0.193 53 E C 1.886 178.474 176.600 -0.020 0.000 0.985 53 E CA 1.290 57.677 56.400 -0.022 0.000 0.814 53 E CB -0.294 29.385 29.700 -0.035 0.000 0.752 53 E HN 0.871 nan 8.360 nan 0.000 0.466 54 E N 0.802 121.005 120.200 0.006 0.000 2.072 54 E HA -0.133 4.218 4.350 0.002 0.000 0.191 54 E C 2.265 178.890 176.600 0.042 0.000 0.985 54 E CA 0.512 56.923 56.400 0.020 0.000 0.801 54 E CB 0.007 29.724 29.700 0.028 0.000 0.750 54 E HN 0.155 nan 8.360 nan 0.000 0.452 55 L N 0.587 121.843 121.223 0.055 0.000 2.027 55 L HA -0.172 4.169 4.340 0.002 0.000 0.206 55 L C 2.527 179.460 176.870 0.105 0.000 1.074 55 L CA 0.982 55.875 54.840 0.088 0.000 0.745 55 L CB -0.294 41.825 42.059 0.099 0.000 0.898 55 L HN 0.251 nan 8.230 nan 0.000 0.433 56 I N -0.369 120.224 120.570 0.038 0.000 2.252 56 I HA -0.254 3.917 4.170 0.002 0.000 0.245 56 I C 2.557 178.666 176.117 -0.014 0.000 1.102 56 I CA 1.063 62.310 61.300 -0.088 0.000 1.385 56 I CB -0.228 37.579 38.000 -0.321 0.000 1.064 56 I HN 0.259 nan 8.210 nan 0.000 0.414 57 E N 1.473 121.661 120.200 -0.021 0.000 2.204 57 E HA -0.177 4.174 4.350 0.002 0.000 0.194 57 E C 1.523 178.168 176.600 0.074 0.000 0.989 57 E CA 1.281 57.681 56.400 0.001 0.000 0.824 57 E CB -0.120 29.564 29.700 -0.025 0.000 0.756 57 E HN 0.359 nan 8.360 nan 0.000 0.477 58 N N 1.042 119.800 118.700 0.096 0.000 2.322 58 N HA -0.000 4.741 4.740 0.002 0.000 0.194 58 N C -0.659 174.953 175.510 0.171 0.000 1.126 58 N CA 0.442 53.567 53.050 0.125 0.000 0.845 58 N CB 0.323 38.880 38.487 0.117 0.000 0.976 58 N HN 0.249 nan 8.380 nan 0.000 0.475 59 E N 0.586 120.910 120.200 0.207 0.000 2.320 59 E HA -0.190 4.161 4.350 0.002 0.000 0.234 59 E C -0.946 175.702 176.600 0.079 0.000 1.183 59 E CA 0.646 57.189 56.400 0.238 0.000 0.713 59 E CB -1.211 28.605 29.700 0.194 0.000 1.226 59 E HN 0.487 nan 8.360 nan 0.000 0.382 60 E N 0.460 120.685 120.200 0.041 0.000 2.256 60 E HA 0.362 4.713 4.350 0.002 0.000 0.267 60 E C -2.351 174.066 176.600 -0.305 0.000 0.892 60 E CA -2.265 54.002 56.400 -0.221 0.000 0.775 60 E CB 1.908 31.639 29.700 0.052 0.000 1.207 60 E HN -0.040 nan 8.360 nan 0.000 0.420 61 P HA 0.045 nan 4.420 nan 0.000 0.269 61 P C -0.778 176.497 177.300 -0.041 0.000 1.215 61 P CA -0.083 62.772 63.100 -0.409 0.000 0.780 61 P CB 1.077 32.454 31.700 -0.538 0.000 0.898 62 V N 2.372 122.329 119.914 0.072 0.000 2.950 62 V HA 0.194 4.315 4.120 0.002 0.000 0.295 62 V C -1.269 174.905 176.094 0.133 0.000 1.297 62 V CA -0.744 61.626 62.300 0.117 0.000 0.962 62 V CB 2.490 34.401 31.823 0.147 0.000 1.081 62 V HN 0.210 nan 8.190 nan 0.000 0.432 63 V N 7.473 127.444 119.914 0.095 0.000 2.350 63 V HA 0.472 4.594 4.120 0.002 0.000 0.276 63 V C 0.066 176.186 176.094 0.044 0.000 1.028 63 V CA -0.401 61.948 62.300 0.082 0.000 0.860 63 V CB 1.318 33.184 31.823 0.072 0.000 0.990 63 V HN 0.687 nan 8.190 nan 0.000 0.453 64 L N 5.100 126.328 121.223 0.008 0.000 2.276 64 L HA 0.360 4.701 4.340 0.002 0.000 0.286 64 L C 1.436 178.222 176.870 -0.139 0.000 1.061 64 L CA -0.201 54.583 54.840 -0.093 0.000 0.807 64 L CB 1.572 43.505 42.059 -0.209 0.000 1.177 64 L HN 0.810 nan 8.230 nan 0.000 0.429 65 T N -3.286 111.194 114.554 -0.123 0.000 3.044 65 T HA 0.024 4.375 4.350 0.002 0.000 0.250 65 T C 0.444 175.045 174.700 -0.165 0.000 1.081 65 T CA 0.131 62.163 62.100 -0.113 0.000 1.040 65 T CB -0.121 68.714 68.868 -0.056 0.000 0.962 65 T HN 0.664 nan 8.240 nan 0.000 0.506 66 D N 1.064 121.325 120.400 -0.232 0.000 2.952 66 D HA 0.120 4.761 4.640 0.002 0.000 0.373 66 D C 1.186 177.255 176.300 -0.385 0.000 1.360 66 D CA -0.122 53.724 54.000 -0.257 0.000 0.788 66 D CB -0.113 40.571 40.800 -0.193 0.000 1.192 66 D HN 0.345 nan 8.370 nan 0.000 0.462 67 T N -3.521 110.712 114.554 -0.535 0.000 3.014 67 T HA -0.053 4.298 4.350 0.002 0.000 0.263 67 T C 1.023 175.384 174.700 -0.565 0.000 1.078 67 T CA 0.234 61.852 62.100 -0.803 0.000 1.135 67 T CB -0.362 67.747 68.868 -1.265 0.000 0.895 67 T HN 0.148 nan 8.240 nan 0.000 0.480 68 N N 0.236 118.687 118.700 -0.416 0.000 2.741 68 N HA -0.147 4.594 4.740 0.002 0.000 0.251 68 N C 0.695 176.018 175.510 -0.311 0.000 1.112 68 N CA 0.802 53.675 53.050 -0.295 0.000 0.750 68 N CB -1.514 36.789 38.487 -0.307 0.000 1.119 68 N HN 0.390 nan 8.380 nan 0.000 0.561 69 L N 1.190 122.135 121.223 -0.464 0.000 1.990 69 L HA -0.126 4.215 4.340 0.002 0.000 0.213 69 L C 1.761 178.250 176.870 -0.636 0.000 1.072 69 L CA 2.416 56.926 54.840 -0.550 0.000 0.755 69 L CB -0.279 41.380 42.059 -0.666 0.000 0.889 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 V N -3.807 115.720 119.914 -0.645 0.000 2.982 70 V HA 0.123 4.244 4.120 0.002 0.000 0.368 70 V C 1.607 177.421 176.094 -0.467 0.000 1.350 70 V CA -0.372 61.380 62.300 -0.914 0.000 1.251 70 V CB -1.484 29.749 31.823 -0.982 0.000 1.284 70 V HN 0.448 nan 8.190 nan 0.000 0.533 71 Y N 3.141 123.230 120.300 -0.352 0.000 2.062 71 Y HA -0.120 4.429 4.550 -0.001 0.000 0.276 71 Y C -0.462 175.320 175.900 -0.197 0.000 1.189 71 Y CA 2.621 60.577 58.100 -0.240 0.000 1.130 71 Y CB -1.478 36.879 38.460 -0.172 0.000 0.959 71 Y HN 0.391 nan 8.280 nan 0.000 0.499 72 P HA -0.076 nan 4.420 nan 0.000 0.225 72 P C 0.964 177.981 177.300 -0.472 0.000 1.148 72 P CA 1.946 64.858 63.100 -0.314 0.000 0.779 72 P CB -0.235 31.478 31.700 0.022 0.000 0.780 73 A N -0.992 121.409 122.820 -0.698 0.000 2.178 73 A HA 0.028 4.349 4.320 0.002 0.000 0.211 73 A C 1.886 178.885 177.584 -0.975 0.000 1.157 73 A CA 0.366 51.472 52.037 -1.552 0.000 0.780 73 A CB -1.224 16.654 19.000 -1.869 0.000 0.828 73 A HN 0.115 nan 8.150 nan 0.000 0.476 74 L N -0.007 120.846 121.223 -0.617 0.000 2.261 74 L HA -0.223 4.118 4.340 0.002 0.000 0.216 74 L C 2.460 179.162 176.870 -0.280 0.000 1.114 74 L CA 1.828 56.433 54.840 -0.391 0.000 0.777 74 L CB -0.434 41.419 42.059 -0.343 0.000 0.910 74 L HN 0.596 nan 8.230 nan 0.000 0.440 75 K N -1.442 118.767 120.400 -0.319 0.000 2.305 75 K HA -0.092 4.230 4.320 0.002 0.000 0.199 75 K C 0.170 176.713 176.600 -0.095 0.000 1.047 75 K CA -0.177 55.982 56.287 -0.213 0.000 0.976 75 K CB -0.226 32.105 32.500 -0.282 0.000 0.765 75 K HN -0.023 nan 8.250 nan 0.000 0.474 76 W N 3.807 124.943 121.300 -0.274 0.000 2.364 76 W HA 0.004 4.665 4.660 0.002 0.000 0.343 76 W C 0.216 176.722 176.519 -0.022 0.000 1.237 76 W CA -0.080 57.182 57.345 -0.139 0.000 1.319 76 W CB -0.101 29.355 29.460 -0.007 0.000 1.179 76 W HN 0.438 nan 8.180 nan 0.000 0.578 77 D N -1.375 119.199 120.400 0.290 0.000 2.725 77 D HA 0.152 4.793 4.640 0.002 0.000 0.292 77 D C 0.343 176.778 176.300 0.225 0.000 1.288 77 D CA -0.827 53.302 54.000 0.215 0.000 0.784 77 D CB 0.399 41.288 40.800 0.147 0.000 1.308 77 D HN 0.157 nan 8.370 nan 0.000 0.429 78 L N -0.089 121.259 121.223 0.208 0.000 2.043 78 L HA -0.161 4.180 4.340 0.002 0.000 0.212 78 L C 2.092 179.096 176.870 0.225 0.000 1.075 78 L CA 1.675 56.670 54.840 0.258 0.000 0.752 78 L CB -0.579 41.566 42.059 0.144 0.000 0.891 78 L HN 0.520 nan 8.230 nan 0.000 0.432 79 E N -0.652 119.640 120.200 0.153 0.000 2.017 79 E HA -0.280 4.071 4.350 0.002 0.000 0.193 79 E C 2.088 178.740 176.600 0.087 0.000 0.997 79 E CA 1.689 58.157 56.400 0.113 0.000 0.804 79 E CB -0.367 29.392 29.700 0.098 0.000 0.757 79 E HN 0.406 nan 8.360 nan 0.000 0.448 80 Y N 1.700 121.997 120.300 -0.005 0.000 2.114 80 Y HA -0.265 4.287 4.550 0.003 0.000 0.282 80 Y C 2.039 177.828 175.900 -0.186 0.000 1.165 80 Y CA 1.548 59.614 58.100 -0.057 0.000 1.148 80 Y CB -0.205 38.250 38.460 -0.008 0.000 0.972 80 Y HN -0.041 nan 8.280 nan 0.000 0.504 81 L N -0.070 121.075 121.223 -0.129 0.000 1.994 81 L HA -0.281 4.060 4.340 0.002 0.000 0.208 81 L C 2.716 179.148 176.870 -0.729 0.000 1.071 81 L CA 1.959 56.466 54.840 -0.555 0.000 0.745 81 L CB -0.806 40.884 42.059 -0.615 0.000 0.892 81 L HN 0.302 nan 8.230 nan 0.000 0.431 82 Q N 0.077 119.650 119.800 -0.378 0.000 2.112 82 Q HA -0.301 4.040 4.340 0.002 0.000 0.206 82 Q C 2.115 178.026 176.000 -0.149 0.000 0.987 82 Q CA 2.113 57.859 55.803 -0.095 0.000 0.858 82 Q CB 0.009 28.901 28.738 0.257 0.000 0.905 82 Q HN 0.481 nan 8.270 nan 0.000 0.420 83 E N -0.694 119.393 120.200 -0.188 0.000 2.072 83 E HA -0.134 4.217 4.350 0.002 0.000 0.190 83 E C 1.407 177.849 176.600 -0.263 0.000 0.982 83 E CA 1.121 57.408 56.400 -0.188 0.000 0.803 83 E CB 0.241 29.835 29.700 -0.177 0.000 0.755 83 E HN 0.427 nan 8.360 nan 0.000 0.453 84 N N 0.235 118.679 118.700 -0.427 0.000 2.414 84 N HA -0.006 4.735 4.740 0.002 0.000 0.177 84 N C 1.882 177.186 175.510 -0.343 0.000 1.062 84 N CA 0.150 52.952 53.050 -0.414 0.000 0.890 84 N CB 0.194 38.301 38.487 -0.634 0.000 1.070 84 N HN 0.194 nan 8.380 nan 0.000 0.454 85 I N 0.789 121.100 120.570 -0.432 0.000 2.335 85 I HA -0.144 4.027 4.170 0.002 0.000 0.251 85 I C 0.980 177.015 176.117 -0.138 0.000 1.129 85 I CA 1.017 62.105 61.300 -0.352 0.000 1.402 85 I CB -0.091 37.542 38.000 -0.612 0.000 1.069 85 I HN 0.201 nan 8.210 nan 0.000 0.424 86 G N 0.149 108.883 108.800 -0.111 0.000 2.362 86 G HA2 -0.175 3.786 3.960 0.002 0.000 0.517 86 G HA3 -0.175 3.786 3.960 0.002 0.000 0.517 86 G C -0.761 174.195 174.900 0.092 0.000 1.256 86 G CA -0.190 44.908 45.100 -0.004 0.000 1.027 86 G HN 0.148 nan 8.290 nan 0.000 0.491 87 N N 1.043 119.810 118.700 0.111 0.000 2.599 87 N HA 0.439 5.180 4.740 0.002 0.000 0.309 87 N C 0.632 176.233 175.510 0.151 0.000 1.743 87 N CA 0.536 53.685 53.050 0.165 0.000 0.918 87 N CB 1.001 39.556 38.487 0.114 0.000 1.339 87 N HN 0.953 nan 8.380 nan 0.000 0.493 88 G N -0.578 108.331 108.800 0.182 0.000 2.568 88 G HA2 0.329 4.290 3.960 0.002 0.000 0.293 88 G HA3 0.329 4.290 3.960 0.002 0.000 0.293 88 G C -0.570 174.355 174.900 0.042 0.000 1.347 88 G CA -0.314 44.799 45.100 0.022 0.000 1.039 88 G HN 0.012 nan 8.290 nan 0.000 0.523 89 D N -0.359 119.939 120.400 -0.170 0.000 2.168 89 D HA 0.498 5.139 4.640 0.002 0.000 0.246 89 D C -1.134 174.950 176.300 -0.361 0.000 1.050 89 D CA 0.287 54.226 54.000 -0.101 0.000 0.857 89 D CB 1.862 42.614 40.800 -0.080 0.000 1.169 89 D HN 0.034 nan 8.370 nan 0.000 0.453 90 F N 0.241 120.185 119.950 -0.009 0.000 2.529 90 F HA 0.187 4.715 4.527 0.002 0.000 0.320 90 F C 0.605 176.367 175.800 -0.064 0.000 1.118 90 F CA -0.907 57.080 58.000 -0.023 0.000 0.915 90 F CB 1.632 40.632 39.000 0.000 0.000 1.161 90 F HN -0.014 nan 8.300 nan 0.000 0.445 91 S N 2.550 118.299 115.700 0.081 0.000 2.466 91 S HA 0.327 4.799 4.470 0.002 0.000 0.286 91 S C -0.174 174.448 174.600 0.036 0.000 1.221 91 S CA -0.480 57.729 58.200 0.014 0.000 1.091 91 S CB 0.112 63.341 63.200 0.049 0.000 0.956 91 S HN 0.330 nan 8.310 nan 0.000 0.501 92 V N 5.110 124.993 119.914 -0.052 0.000 2.398 92 V HA 0.363 4.484 4.120 0.002 0.000 0.286 92 V C -0.755 175.349 176.094 0.017 0.000 1.026 92 V CA -0.756 61.544 62.300 0.000 0.000 0.868 92 V CB 0.573 32.379 31.823 -0.027 0.000 0.982 92 V HN 0.706 nan 8.190 nan 0.000 0.443 93 Y N 2.460 122.859 120.300 0.166 0.000 2.352 93 Y HA 0.651 5.202 4.550 0.002 0.000 0.326 93 Y C 0.744 176.883 175.900 0.399 0.000 1.166 93 Y CA -0.448 57.809 58.100 0.262 0.000 1.182 93 Y CB 2.008 40.697 38.460 0.382 0.000 1.216 93 Y HN 0.713 nan 8.280 nan 0.000 0.474 94 S N 0.829 116.743 115.700 0.357 0.000 2.569 94 S HA 0.987 5.458 4.470 0.002 0.000 0.280 94 S C -1.112 173.397 174.600 -0.152 0.000 1.111 94 S CA -0.697 57.624 58.200 0.202 0.000 0.887 94 S CB 2.085 65.351 63.200 0.109 0.000 1.095 94 S HN 1.011 nan 8.310 nan 0.000 0.476 95 A N 0.927 123.517 122.820 -0.383 0.000 2.594 95 A HA 0.777 5.098 4.320 0.002 0.000 0.295 95 A C 0.567 177.977 177.584 -0.290 0.000 1.071 95 A CA -0.219 51.511 52.037 -0.511 0.000 0.685 95 A CB 0.984 19.335 19.000 -1.081 0.000 1.285 95 A HN 1.541 nan 8.150 nan 0.000 0.405 96 S N -0.071 115.508 115.700 -0.201 0.000 2.425 96 S HA 0.082 4.553 4.470 0.002 0.000 0.225 96 S C 0.981 175.535 174.600 -0.076 0.000 1.024 96 S CA 1.481 59.619 58.200 -0.103 0.000 0.951 96 S CB -0.351 62.805 63.200 -0.074 0.000 0.796 96 S HN 0.800 nan 8.310 nan 0.000 0.498 97 T N 2.080 116.559 114.554 -0.125 0.000 2.902 97 T HA 0.281 4.632 4.350 0.002 0.000 0.287 97 T C 1.198 175.875 174.700 -0.039 0.000 1.048 97 T CA -0.007 62.057 62.100 -0.060 0.000 0.941 97 T CB 0.386 69.165 68.868 -0.148 0.000 1.432 97 T HN 0.541 nan 8.240 nan 0.000 0.586 98 H N -0.314 118.788 119.070 0.054 0.000 2.497 98 H HA 0.264 4.821 4.556 0.002 0.000 0.282 98 H C 0.014 175.487 175.328 0.243 0.000 1.003 98 H CA 0.204 56.345 56.048 0.155 0.000 1.307 98 H CB 0.067 29.927 29.762 0.162 0.000 1.437 98 H HN 0.264 nan 8.280 nan 0.000 0.544 99 K N 1.241 121.456 120.400 -0.308 0.000 2.312 99 K HA 0.150 4.471 4.320 0.002 0.000 0.287 99 K C -1.163 175.425 176.600 -0.021 0.000 1.062 99 K CA -0.480 55.772 56.287 -0.058 0.000 0.934 99 K CB 0.701 33.102 32.500 -0.164 0.000 1.027 99 K HN -0.034 nan 8.250 nan 0.000 0.478 100 F N 3.689 123.642 119.950 0.005 0.000 2.404 100 F HA 0.157 4.686 4.527 0.002 0.000 0.359 100 F C 0.540 176.189 175.800 -0.251 0.000 1.134 100 F CA -0.560 57.350 58.000 -0.149 0.000 1.160 100 F CB 0.362 39.306 39.000 -0.093 0.000 1.186 100 F HN 0.231 nan 8.300 nan 0.000 0.526 101 L N 6.081 127.196 121.223 -0.179 0.000 2.401 101 L HA 0.167 4.508 4.340 0.002 0.000 0.283 101 L C -0.522 176.315 176.870 -0.056 0.000 1.151 101 L CA -0.301 54.513 54.840 -0.043 0.000 0.942 101 L CB -0.700 41.370 42.059 0.019 0.000 1.283 101 L HN 0.485 nan 8.230 nan 0.000 0.442 102 Y N 2.618 122.968 120.300 0.084 0.000 2.316 102 Y HA 0.461 5.012 4.550 0.002 0.000 0.324 102 Y C 0.192 176.131 175.900 0.065 0.000 1.267 102 Y CA -0.356 57.743 58.100 -0.001 0.000 1.311 102 Y CB 0.992 39.340 38.460 -0.187 0.000 1.267 102 Y HN 0.411 nan 8.280 nan 0.000 0.516 103 Y N -1.946 118.452 120.300 0.164 0.000 2.670 103 Y HA 0.471 5.022 4.550 0.002 0.000 0.334 103 Y C -1.765 174.144 175.900 0.014 0.000 1.185 103 Y CA -1.881 56.246 58.100 0.044 0.000 1.053 103 Y CB 1.014 39.550 38.460 0.126 0.000 1.298 103 Y HN 0.432 nan 8.280 nan 0.000 0.459 104 D N 1.711 122.218 120.400 0.178 0.000 2.373 104 D HA 0.173 4.814 4.640 0.002 0.000 0.227 104 D C 0.564 176.986 176.300 0.204 0.000 1.091 104 D CA -0.055 53.992 54.000 0.078 0.000 0.840 104 D CB 1.180 41.965 40.800 -0.024 0.000 1.060 104 D HN 0.704 nan 8.370 nan 0.000 0.502 105 E N 3.316 123.632 120.200 0.193 0.000 2.049 105 E HA -0.227 4.124 4.350 0.002 0.000 0.198 105 E C 1.426 178.101 176.600 0.126 0.000 1.007 105 E CA 1.210 57.746 56.400 0.227 0.000 0.809 105 E CB 0.088 29.867 29.700 0.131 0.000 0.749 105 E HN 0.593 nan 8.360 nan 0.000 0.450 106 K N 0.708 121.150 120.400 0.069 0.000 2.152 106 K HA -0.133 4.188 4.320 0.002 0.000 0.206 106 K C 1.895 178.526 176.600 0.052 0.000 1.048 106 K CA 1.010 57.325 56.287 0.047 0.000 0.933 106 K CB -0.098 32.417 32.500 0.024 0.000 0.721 106 K HN 0.023 nan 8.250 nan 0.000 0.447 107 K N 0.154 120.579 120.400 0.042 0.000 2.458 107 K HA 0.156 4.477 4.320 0.002 0.000 0.194 107 K C 1.562 178.178 176.600 0.027 0.000 1.024 107 K CA 0.017 56.327 56.287 0.037 0.000 1.108 107 K CB 0.225 32.715 32.500 -0.018 0.000 0.846 107 K HN 0.120 nan 8.250 nan 0.000 0.518 108 M N -0.056 119.567 119.600 0.039 0.000 2.319 108 M HA -0.057 4.425 4.480 0.002 0.000 0.265 108 M C 2.197 178.545 176.300 0.080 0.000 1.068 108 M CA 0.957 56.287 55.300 0.049 0.000 1.118 108 M CB -0.125 32.519 32.600 0.072 0.000 1.395 108 M HN 0.196 nan 8.290 nan 0.000 0.435 109 A N 0.837 123.699 122.820 0.069 0.000 2.019 109 A HA -0.136 4.185 4.320 0.002 0.000 0.219 109 A C 1.760 179.373 177.584 0.049 0.000 1.164 109 A CA 1.441 53.509 52.037 0.051 0.000 0.644 109 A CB -0.591 18.433 19.000 0.039 0.000 0.805 109 A HN 0.482 nan 8.150 nan 0.000 0.449 110 N N -1.221 117.540 118.700 0.101 0.000 2.354 110 N HA 0.026 4.767 4.740 0.002 0.000 0.179 110 N C -0.740 174.734 175.510 -0.060 0.000 1.021 110 N CA 0.749 53.842 53.050 0.071 0.000 0.887 110 N CB -0.003 38.627 38.487 0.238 0.000 0.974 110 N HN 0.410 nan 8.380 nan 0.000 0.437 111 F N 1.002 120.913 119.950 -0.064 0.000 2.564 111 F HA 0.341 4.869 4.527 0.002 0.000 0.368 111 F C 1.303 177.105 175.800 0.003 0.000 1.127 111 F CA -0.738 57.232 58.000 -0.050 0.000 1.170 111 F CB 0.972 39.862 39.000 -0.183 0.000 1.397 111 F HN -0.224 nan 8.300 nan 0.000 0.493 112 Q N 0.472 120.329 119.800 0.094 0.000 2.170 112 Q HA -0.136 4.205 4.340 0.002 0.000 0.203 112 Q C 1.329 177.382 176.000 0.089 0.000 0.976 112 Q CA 1.066 56.910 55.803 0.069 0.000 0.858 112 Q CB 0.045 28.795 28.738 0.019 0.000 0.907 112 Q HN 0.501 nan 8.270 nan 0.000 0.433 113 N N 0.191 118.963 118.700 0.120 0.000 2.515 113 N HA -0.055 4.687 4.740 0.002 0.000 0.185 113 N C -0.264 175.335 175.510 0.149 0.000 1.109 113 N CA 0.209 53.327 53.050 0.112 0.000 0.903 113 N CB 0.036 38.594 38.487 0.119 0.000 0.969 113 N HN 0.105 nan 8.380 nan 0.000 0.450 114 F N 3.067 123.030 119.950 0.022 0.000 2.487 114 F HA 0.099 4.627 4.527 0.002 0.000 0.364 114 F C 0.326 176.064 175.800 -0.104 0.000 1.126 114 F CA -0.582 57.393 58.000 -0.042 0.000 1.135 114 F CB 0.123 39.037 39.000 -0.143 0.000 1.127 114 F HN -0.304 nan 8.300 nan 0.000 0.559 115 K N 7.855 127.907 120.400 -0.580 0.000 2.201 115 K HA 0.337 4.658 4.320 0.002 0.000 0.278 115 K C -2.337 173.714 176.600 -0.914 0.000 1.027 115 K CA -1.688 54.258 56.287 -0.569 0.000 0.909 115 K CB 0.794 33.120 32.500 -0.290 0.000 1.062 115 K HN 0.390 nan 8.250 nan 0.000 0.465 116 P HA 0.092 nan 4.420 nan 0.000 0.268 116 P C -0.211 176.899 177.300 -0.316 0.000 1.204 116 P CA -0.078 62.666 63.100 -0.592 0.000 0.768 116 P CB 0.644 32.154 31.700 -0.316 0.000 0.842 117 R N 0.560 120.946 120.500 -0.189 0.000 2.476 117 R HA 0.222 4.563 4.340 0.002 0.000 0.276 117 R C 0.091 176.342 176.300 -0.082 0.000 0.941 117 R CA 0.103 56.133 56.100 -0.118 0.000 1.088 117 R CB 0.439 30.684 30.300 -0.091 0.000 1.216 117 R HN 0.577 nan 8.270 nan 0.000 0.533 118 S N 0.027 115.727 115.700 0.000 0.000 2.533 118 S HA 0.429 4.900 4.470 0.002 0.000 0.271 118 S C -1.334 173.302 174.600 0.061 0.000 1.143 118 S CA -1.057 57.123 58.200 -0.034 0.000 0.891 118 S CB 2.080 65.208 63.200 -0.121 0.000 1.105 118 S HN -0.030 nan 8.310 nan 0.000 0.468 119 N N 1.662 120.364 118.700 0.004 0.000 2.284 119 N HA 0.426 5.167 4.740 0.002 0.000 0.300 119 N C -0.633 174.810 175.510 -0.111 0.000 1.047 119 N CA -0.639 52.401 53.050 -0.016 0.000 0.821 119 N CB 2.323 40.798 38.487 -0.019 0.000 1.337 119 N HN 0.722 nan 8.380 nan 0.000 0.482 120 R N 0.740 121.089 120.500 -0.251 0.000 2.549 120 R HA 0.386 4.727 4.340 0.002 0.000 0.259 120 R C -0.721 175.416 176.300 -0.272 0.000 1.095 120 R CA -0.254 55.530 56.100 -0.527 0.000 1.148 120 R CB 0.917 30.758 30.300 -0.765 0.000 1.181 120 R HN 0.723 nan 8.270 nan 0.000 0.571 121 E N 0.938 120.983 120.200 -0.258 0.000 3.287 121 E HA 0.037 4.388 4.350 0.002 0.000 0.355 121 E C -1.759 174.787 176.600 -0.090 0.000 1.027 121 E CA -0.288 56.036 56.400 -0.127 0.000 0.840 121 E CB 0.940 30.598 29.700 -0.070 0.000 1.273 121 E HN 0.628 nan 8.360 nan 0.000 0.458 122 E N 4.982 125.142 120.200 -0.067 0.000 2.354 122 E HA 0.423 4.774 4.350 0.002 0.000 0.269 122 E C 0.194 176.793 176.600 -0.001 0.000 1.036 122 E CA 0.265 56.645 56.400 -0.033 0.000 0.876 122 E CB 1.076 30.751 29.700 -0.041 0.000 1.009 122 E HN 0.497 nan 8.360 nan 0.000 0.416 123 M N -0.288 119.336 119.600 0.040 0.000 2.833 123 M HA 0.454 4.936 4.480 0.002 0.000 0.270 123 M C -1.631 174.735 176.300 0.111 0.000 1.209 123 M CA -1.116 54.209 55.300 0.041 0.000 0.826 123 M CB 1.709 34.319 32.600 0.016 0.000 1.657 123 M HN 0.034 nan 8.290 nan 0.000 0.492 124 K N 0.549 120.969 120.400 0.034 0.000 2.174 124 K HA 0.317 4.638 4.320 0.002 0.000 0.275 124 K C 0.174 176.778 176.600 0.007 0.000 1.015 124 K CA -0.371 55.971 56.287 0.091 0.000 0.933 124 K CB 1.395 33.903 32.500 0.013 0.000 1.025 124 K HN 0.593 nan 8.250 nan 0.000 0.463 125 F N 2.865 122.802 119.950 -0.020 0.000 2.085 125 F HA -0.334 4.194 4.527 0.002 0.000 0.299 125 F C 2.503 178.276 175.800 -0.045 0.000 1.096 125 F CA 2.526 60.428 58.000 -0.163 0.000 1.227 125 F CB -0.254 38.521 39.000 -0.374 0.000 0.983 125 F HN 0.817 nan 8.300 nan 0.000 0.482 126 H N -1.533 117.661 119.070 0.205 0.000 2.457 126 H HA -0.091 4.466 4.556 0.002 0.000 0.297 126 H C 1.818 177.159 175.328 0.022 0.000 1.092 126 H CA 1.798 57.911 56.048 0.108 0.000 1.309 126 H CB -0.936 28.883 29.762 0.095 0.000 1.382 126 H HN 0.454 nan 8.280 nan 0.000 0.535 127 E N -0.339 119.506 120.200 -0.593 0.000 2.072 127 E HA -0.099 4.252 4.350 0.002 0.000 0.190 127 E C 1.620 178.138 176.600 -0.137 0.000 0.982 127 E CA 0.842 57.044 56.400 -0.330 0.000 0.803 127 E CB -0.197 29.303 29.700 -0.334 0.000 0.755 127 E HN 0.492 nan 8.360 nan 0.000 0.453 128 F N 1.638 121.408 119.950 -0.300 0.000 2.134 128 F HA -0.199 4.329 4.527 0.002 0.000 0.299 128 F C 2.020 177.655 175.800 -0.275 0.000 1.097 128 F CA 1.013 58.835 58.000 -0.297 0.000 1.264 128 F CB -0.431 38.294 39.000 -0.459 0.000 1.001 128 F HN -0.227 nan 8.300 nan 0.000 0.479 129 V N 0.802 120.393 119.914 -0.539 0.000 2.407 129 V HA -0.291 3.830 4.120 0.002 0.000 0.248 129 V C 2.271 178.183 176.094 -0.304 0.000 1.055 129 V CA 2.337 64.345 62.300 -0.486 0.000 1.049 129 V CB -0.823 30.883 31.823 -0.196 0.000 0.662 129 V HN 0.384 nan 8.190 nan 0.000 0.455 130 E N 0.128 120.223 120.200 -0.175 0.000 2.028 130 E HA -0.221 4.131 4.350 0.002 0.000 0.190 130 E C 2.270 178.800 176.600 -0.117 0.000 0.984 130 E CA 1.096 57.438 56.400 -0.096 0.000 0.800 130 E CB -0.201 29.490 29.700 -0.015 0.000 0.758 130 E HN 0.485 nan 8.360 nan 0.000 0.448 131 K N 0.868 121.193 120.400 -0.126 0.000 2.152 131 K HA -0.183 4.138 4.320 0.002 0.000 0.206 131 K C 2.139 178.661 176.600 -0.130 0.000 1.048 131 K CA 0.770 57.004 56.287 -0.089 0.000 0.933 131 K CB -0.014 32.466 32.500 -0.034 0.000 0.721 131 K HN 0.033 nan 8.250 nan 0.000 0.447 132 L N 1.103 122.162 121.223 -0.272 0.000 2.179 132 L HA -0.086 4.256 4.340 0.002 0.000 0.208 132 L C 2.292 179.055 176.870 -0.178 0.000 1.096 132 L CA 1.506 56.172 54.840 -0.291 0.000 0.779 132 L CB -0.591 41.108 42.059 -0.600 0.000 0.922 132 L HN 0.253 nan 8.230 nan 0.000 0.443 133 Q N -0.100 119.602 119.800 -0.163 0.000 2.020 133 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 133 Q C 1.773 177.737 176.000 -0.060 0.000 0.982 133 Q CA 2.272 58.016 55.803 -0.098 0.000 0.838 133 Q CB -0.379 28.311 28.738 -0.080 0.000 0.899 133 Q HN 0.782 nan 8.270 nan 0.000 0.423 134 D N 0.074 120.444 120.400 -0.051 0.000 2.269 134 D HA -0.163 4.478 4.640 0.002 0.000 0.208 134 D C 1.813 178.099 176.300 -0.022 0.000 0.963 134 D CA 0.781 54.763 54.000 -0.029 0.000 0.864 134 D CB -0.320 40.467 40.800 -0.021 0.000 0.936 134 D HN 0.492 nan 8.370 nan 0.000 0.505 135 I N 0.309 120.862 120.570 -0.028 0.000 2.756 135 I HA -0.183 3.988 4.170 0.002 0.000 0.262 135 I C 1.946 178.058 176.117 -0.009 0.000 1.225 135 I CA 0.774 62.067 61.300 -0.012 0.000 1.472 135 I CB -0.225 37.771 38.000 -0.007 0.000 1.094 135 I HN -0.042 nan 8.210 nan 0.000 0.454 136 Q N 0.275 120.063 119.800 -0.020 0.000 2.320 136 Q HA 0.099 4.440 4.340 0.002 0.000 0.201 136 Q C 0.290 176.285 176.000 -0.008 0.000 0.910 136 Q CA 0.117 55.912 55.803 -0.013 0.000 0.946 136 Q CB 0.446 29.171 28.738 -0.022 0.000 1.062 136 Q HN 0.584 nan 8.270 nan 0.000 0.503 141 E N -0.118 120.098 120.200 0.027 0.000 2.434 141 E HA 0.070 4.421 4.350 0.002 0.000 0.207 141 E C 0.762 177.384 176.600 0.037 0.000 0.929 141 E CA -0.246 56.174 56.400 0.035 0.000 1.001 141 E CB 0.992 30.708 29.700 0.027 0.000 1.016 141 E HN 0.587 nan 8.360 nan 0.000 0.502 142 E N 1.667 121.884 120.200 0.029 0.000 2.418 142 E HA 0.083 4.434 4.350 0.002 0.000 0.261 142 E C -0.467 176.175 176.600 0.070 0.000 1.070 142 E CA 0.389 56.807 56.400 0.031 0.000 0.931 142 E CB 0.585 30.301 29.700 0.028 0.000 0.954 142 E HN -0.035 nan 8.360 nan 0.000 0.439 143 R N 2.766 123.327 120.500 0.102 0.000 2.604 143 R HA 0.444 4.785 4.340 0.002 0.000 0.281 143 R C -1.003 175.545 176.300 0.414 0.000 1.020 143 R CA -0.623 55.619 56.100 0.237 0.000 0.899 143 R CB 1.293 31.783 30.300 0.316 0.000 1.205 143 R HN 0.407 nan 8.270 nan 0.000 0.450 144 L N 1.783 123.263 121.223 0.427 0.000 2.303 144 L HA 0.598 4.939 4.340 0.002 0.000 0.266 144 L C -0.939 176.198 176.870 0.445 0.000 1.011 144 L CA -0.952 54.195 54.840 0.512 0.000 0.818 144 L CB 1.738 44.068 42.059 0.452 0.000 1.326 144 L HN 0.622 nan 8.230 nan 0.000 0.435 145 Y N 2.225 122.688 120.300 0.271 0.000 2.287 145 Y HA 0.283 4.834 4.550 0.002 0.000 0.325 145 Y C -1.050 174.853 175.900 0.004 0.000 1.139 145 Y CA -1.107 56.980 58.100 -0.021 0.000 1.167 145 Y CB 1.831 39.984 38.460 -0.511 0.000 1.158 145 Y HN 0.367 nan 8.280 nan 0.000 0.434 146 L N 5.964 127.225 121.223 0.064 0.000 2.319 146 L HA 0.413 4.754 4.340 0.002 0.000 0.280 146 L C -1.155 175.712 176.870 -0.005 0.000 1.099 146 L CA 0.188 54.895 54.840 -0.222 0.000 0.828 146 L CB 1.122 42.632 42.059 -0.914 0.000 1.150 146 L HN 0.634 nan 8.230 nan 0.000 0.442 147 Q N 4.502 124.335 119.800 0.054 0.000 2.337 147 Q HA 0.530 4.871 4.340 0.002 0.000 0.260 147 Q C -1.409 174.648 176.000 0.095 0.000 0.982 147 Q CA -0.506 55.305 55.803 0.013 0.000 0.734 147 Q CB 2.068 30.706 28.738 -0.166 0.000 1.272 147 Q HN 0.643 nan 8.270 nan 0.000 0.461 148 Q N 0.740 120.609 119.800 0.115 0.000 2.377 148 Q HA 0.417 4.758 4.340 0.002 0.000 0.279 148 Q C -1.136 174.916 176.000 0.087 0.000 1.049 148 Q CA -0.324 55.549 55.803 0.116 0.000 0.825 148 Q CB 2.266 31.137 28.738 0.222 0.000 1.401 148 Q HN 0.493 nan 8.270 nan 0.000 0.404 149 T N 2.973 117.542 114.554 0.026 0.000 2.900 149 T HA 0.254 4.606 4.350 0.002 0.000 0.307 149 T C 0.270 174.959 174.700 -0.017 0.000 1.065 149 T CA -0.038 62.069 62.100 0.011 0.000 1.105 149 T CB 0.192 69.049 68.868 -0.018 0.000 0.979 149 T HN 0.497 nan 8.240 nan 0.000 0.544 150 L N 3.564 124.766 121.223 -0.036 0.000 2.990 150 L HA 0.239 4.580 4.340 0.002 0.000 0.231 150 L C 0.688 177.314 176.870 -0.406 0.000 1.341 150 L CA -0.562 54.177 54.840 -0.168 0.000 1.208 150 L CB -0.601 41.402 42.059 -0.093 0.000 1.571 150 L HN 0.490 nan 8.230 nan 0.000 0.453 151 N N 0.043 118.589 118.700 -0.257 0.000 2.379 151 N HA 0.041 4.782 4.740 0.002 0.000 0.260 151 N C 0.741 176.098 175.510 -0.256 0.000 1.254 151 N CA -0.393 52.507 53.050 -0.251 0.000 0.958 151 N CB 0.785 39.180 38.487 -0.153 0.000 1.208 151 N HN 0.164 nan 8.380 nan 0.000 0.532 152 D N 0.233 120.516 120.400 -0.194 0.000 2.311 152 D HA -0.102 4.539 4.640 0.002 0.000 0.212 152 D C 0.930 177.157 176.300 -0.122 0.000 0.972 152 D CA 1.087 54.999 54.000 -0.146 0.000 0.887 152 D CB -0.175 40.566 40.800 -0.098 0.000 0.915 152 D HN 0.513 nan 8.370 nan 0.000 0.497 153 T N 0.848 115.323 114.554 -0.132 0.000 2.802 153 T HA -0.139 4.212 4.350 0.002 0.000 0.269 153 T C 1.411 176.046 174.700 -0.108 0.000 1.062 153 T CA 0.787 62.812 62.100 -0.125 0.000 1.133 153 T CB -0.317 68.452 68.868 -0.166 0.000 0.852 153 T HN 0.161 nan 8.240 nan 0.000 0.485 154 V N -0.484 119.366 119.914 -0.107 0.000 3.336 154 V HA 0.737 4.858 4.120 0.002 0.000 0.304 154 V C 1.095 177.148 176.094 -0.069 0.000 1.073 154 V CA -1.198 61.060 62.300 -0.069 0.000 1.074 154 V CB -0.013 31.767 31.823 -0.071 0.000 1.161 154 V HN 0.241 nan 8.190 nan 0.000 0.460 155 G N -0.082 108.673 108.800 -0.075 0.000 2.630 155 G HA2 0.119 4.080 3.960 0.002 0.000 0.236 155 G HA3 0.119 4.080 3.960 0.002 0.000 0.236 155 G C 0.643 175.506 174.900 -0.062 0.000 1.248 155 G CA 0.252 45.304 45.100 -0.080 0.000 0.844 155 G HN 1.046 nan 8.290 nan 0.000 0.588 156 R N 0.592 121.065 120.500 -0.045 0.000 2.091 156 R HA -0.107 4.234 4.340 0.002 0.000 0.238 156 R C 2.378 178.681 176.300 0.005 0.000 1.136 156 R CA 1.767 57.857 56.100 -0.017 0.000 0.959 156 R CB -0.213 30.079 30.300 -0.013 0.000 0.856 156 R HN 0.620 nan 8.270 nan 0.000 0.437 157 K N 0.011 120.402 120.400 -0.014 0.000 2.026 157 K HA -0.102 4.219 4.320 0.002 0.000 0.208 157 K C 2.031 178.690 176.600 0.098 0.000 1.048 157 K CA 1.179 57.485 56.287 0.033 0.000 0.929 157 K CB -0.068 32.412 32.500 -0.034 0.000 0.713 157 K HN 0.177 nan 8.250 nan 0.000 0.439 158 I N 0.970 121.551 120.570 0.018 0.000 2.361 158 I HA -0.187 3.984 4.170 0.002 0.000 0.251 158 I C 2.224 178.434 176.117 0.154 0.000 1.133 158 I CA 1.156 62.498 61.300 0.071 0.000 1.413 158 I CB -0.987 36.937 38.000 -0.128 0.000 1.073 158 I HN -0.084 nan 8.210 nan 0.000 0.424 159 V N 0.317 120.278 119.914 0.079 0.000 2.515 159 V HA -0.221 3.900 4.120 0.002 0.000 0.250 159 V C 2.582 178.777 176.094 0.169 0.000 1.058 159 V CA 1.110 63.469 62.300 0.098 0.000 1.064 159 V CB -0.432 31.409 31.823 0.029 0.000 0.675 159 V HN 0.277 nan 8.190 nan 0.000 0.461 160 M N -0.485 119.204 119.600 0.149 0.000 2.123 160 M HA -0.089 4.392 4.480 0.002 0.000 0.263 160 M C 2.000 178.405 176.300 0.176 0.000 1.069 160 M CA 1.494 56.883 55.300 0.149 0.000 1.133 160 M CB -1.327 31.351 32.600 0.130 0.000 1.356 160 M HN 0.321 nan 8.290 nan 0.000 0.415 161 D N -0.024 120.522 120.400 0.243 0.000 2.104 161 D HA -0.178 4.463 4.640 0.002 0.000 0.194 161 D C 1.881 178.193 176.300 0.021 0.000 0.994 161 D CA 1.120 55.276 54.000 0.260 0.000 0.830 161 D CB -0.520 40.621 40.800 0.568 0.000 0.959 161 D HN 0.268 nan 8.370 nan 0.000 0.452 162 F N 1.374 121.202 119.950 -0.202 0.000 2.091 162 F HA -0.163 4.365 4.527 0.002 0.000 0.299 162 F C 2.242 177.871 175.800 -0.285 0.000 1.103 162 F CA 1.160 58.747 58.000 -0.687 0.000 1.228 162 F CB -0.308 38.573 39.000 -0.198 0.000 0.984 162 F HN -0.105 nan 8.300 nan 0.000 0.477 163 L N -0.523 120.774 121.223 0.123 0.000 2.201 163 L HA -0.116 4.225 4.340 0.002 0.000 0.212 163 L C 2.494 179.516 176.870 0.253 0.000 1.105 163 L CA 1.090 56.056 54.840 0.211 0.000 0.775 163 L CB -1.208 40.947 42.059 0.160 0.000 0.913 163 L HN 0.316 nan 8.230 nan 0.000 0.440 164 G N -0.882 108.001 108.800 0.138 0.000 2.848 164 G HA2 -0.078 3.883 3.960 0.002 0.000 0.208 164 G HA3 -0.078 3.883 3.960 0.002 0.000 0.208 164 G C 0.508 175.536 174.900 0.213 0.000 1.152 164 G CA -0.357 44.847 45.100 0.173 0.000 0.789 164 G HN -0.000 nan 8.290 nan 0.000 0.531 165 F N 0.553 120.441 119.950 -0.103 0.000 2.539 165 F HA 0.171 4.699 4.527 0.001 0.000 0.340 165 F C 0.978 176.471 175.800 -0.512 0.000 1.185 165 F CA -1.647 56.074 58.000 -0.464 0.000 1.333 165 F CB 0.272 38.701 39.000 -0.951 0.000 1.152 165 F HN -0.016 nan 8.300 nan 0.000 0.602 166 N N 1.987 120.525 118.700 -0.270 0.000 2.892 166 N HA -0.069 4.673 4.740 0.002 0.000 0.300 166 N C 0.614 176.014 175.510 -0.184 0.000 1.211 166 N CA 0.021 52.968 53.050 -0.170 0.000 1.158 166 N CB -0.442 37.948 38.487 -0.163 0.000 1.455 166 N HN 0.500 nan 8.380 nan 0.000 0.524 167 W N 0.893 122.228 121.300 0.058 0.000 2.525 167 W HA 0.012 4.673 4.660 0.002 0.000 0.259 167 W C 2.153 178.676 176.519 0.007 0.000 1.253 167 W CA -0.051 57.316 57.345 0.037 0.000 1.262 167 W CB -0.115 29.368 29.460 0.038 0.000 1.122 167 W HN 0.501 nan 8.180 nan 0.000 0.607 168 N N -0.377 118.432 118.700 0.181 0.000 2.142 168 N HA -0.222 4.519 4.740 0.002 0.000 0.186 168 N C 1.665 177.187 175.510 0.021 0.000 1.023 168 N CA 1.508 54.614 53.050 0.093 0.000 0.852 168 N CB -0.526 38.004 38.487 0.072 0.000 0.998 168 N HN 0.245 nan 8.380 nan 0.000 0.424 169 W N 1.954 123.170 121.300 -0.141 0.000 2.380 169 W HA 0.002 4.664 4.660 0.004 0.000 0.317 169 W C 2.201 178.558 176.519 -0.271 0.000 1.196 169 W CA 0.985 58.197 57.345 -0.222 0.000 1.307 169 W CB -0.722 28.562 29.460 -0.293 0.000 1.157 169 W HN -0.011 nan 8.180 nan 0.000 0.483 170 I N 1.351 121.731 120.570 -0.316 0.000 2.264 170 I HA -0.389 3.782 4.170 0.002 0.000 0.248 170 I C 1.917 177.776 176.117 -0.431 0.000 1.111 170 I CA 1.787 62.726 61.300 -0.603 0.000 1.382 170 I CB -0.474 37.350 38.000 -0.292 0.000 1.060 170 I HN 0.064 nan 8.210 nan 0.000 0.418 171 N N 0.843 119.455 118.700 -0.147 0.000 2.166 171 N HA -0.235 4.506 4.740 0.002 0.000 0.186 171 N C 1.752 177.125 175.510 -0.229 0.000 1.019 171 N CA 1.144 54.151 53.050 -0.071 0.000 0.856 171 N CB -0.316 38.205 38.487 0.057 0.000 0.993 171 N HN 0.395 nan 8.380 nan 0.000 0.426 172 K N 0.710 120.920 120.400 -0.317 0.000 2.097 172 K HA -0.139 4.182 4.320 0.002 0.000 0.205 172 K C 1.901 178.200 176.600 -0.500 0.000 1.050 172 K CA 1.037 57.117 56.287 -0.345 0.000 0.938 172 K CB 0.106 32.411 32.500 -0.325 0.000 0.718 172 K HN -0.050 nan 8.250 nan 0.000 0.442 173 Q N 1.089 120.431 119.800 -0.764 0.000 2.084 173 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 173 Q C 1.932 177.414 176.000 -0.864 0.000 0.978 173 Q CA 1.794 57.054 55.803 -0.905 0.000 0.844 173 Q CB -0.092 27.864 28.738 -1.302 0.000 0.898 173 Q HN 0.417 nan 8.270 nan 0.000 0.426 174 Q N -1.357 118.018 119.800 -0.708 0.000 2.124 174 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 174 Q C 1.747 177.520 176.000 -0.379 0.000 0.977 174 Q CA 1.528 56.989 55.803 -0.568 0.000 0.850 174 Q CB -0.403 28.158 28.738 -0.294 0.000 0.901 174 Q HN 0.479 nan 8.270 nan 0.000 0.429 175 G N 1.665 110.282 108.800 -0.307 0.000 2.394 175 G HA2 -0.266 3.696 3.960 0.002 0.000 0.215 175 G HA3 -0.266 3.696 3.960 0.002 0.000 0.215 175 G C 1.413 176.173 174.900 -0.233 0.000 1.165 175 G CA 0.946 45.923 45.100 -0.205 0.000 0.784 175 G HN 0.538 nan 8.290 nan 0.000 0.535 176 K N -0.296 119.916 120.400 -0.314 0.000 2.217 176 K HA 0.096 4.417 4.320 0.002 0.000 0.202 176 K C 2.105 178.517 176.600 -0.313 0.000 1.051 176 K CA 0.411 56.531 56.287 -0.278 0.000 0.952 176 K CB -0.003 32.328 32.500 -0.280 0.000 0.736 176 K HN -0.016 nan 8.250 nan 0.000 0.453 177 R N 0.267 120.461 120.500 -0.510 0.000 2.275 177 R HA 0.086 4.427 4.340 0.002 0.000 0.199 177 R C 1.364 177.506 176.300 -0.263 0.000 0.989 177 R CA 0.858 56.623 56.100 -0.558 0.000 1.016 177 R CB -0.370 29.108 30.300 -1.371 0.000 0.918 177 R HN 0.630 nan 8.270 nan 0.000 0.473 178 G N 0.087 108.775 108.800 -0.187 0.000 2.184 178 G HA2 -0.220 3.741 3.960 0.002 0.000 0.264 178 G HA3 -0.220 3.741 3.960 0.002 0.000 0.264 178 G C -0.094 174.917 174.900 0.184 0.000 0.975 178 G CA 0.193 45.299 45.100 0.010 0.000 0.642 178 G HN 0.133 nan 8.290 nan 0.000 0.536 179 W N 0.710 122.007 121.300 -0.006 0.000 2.226 179 W HA 0.475 5.136 4.660 0.002 0.000 0.352 179 W C 1.314 177.894 176.519 0.102 0.000 1.277 179 W CA 0.055 57.431 57.345 0.052 0.000 1.305 179 W CB -0.415 29.063 29.460 0.030 0.000 1.193 179 W HN 0.388 nan 8.180 nan 0.000 0.596 180 G N 0.685 109.714 108.800 0.381 0.000 2.546 180 G HA2 0.355 4.317 3.960 0.002 0.000 0.239 180 G HA3 0.355 4.317 3.960 0.002 0.000 0.239 180 G C -0.369 174.740 174.900 0.350 0.000 1.476 180 G CA -0.711 44.555 45.100 0.277 0.000 1.064 180 G HN 0.514 nan 8.290 nan 0.000 0.561 181 Q N -1.206 118.741 119.800 0.246 0.000 2.454 181 Q HA 0.332 4.673 4.340 0.002 0.000 0.247 181 Q C -0.263 175.861 176.000 0.206 0.000 1.028 181 Q CA -0.645 55.295 55.803 0.227 0.000 0.910 181 Q CB 0.926 29.741 28.738 0.129 0.000 1.276 181 Q HN 0.354 nan 8.270 nan 0.000 0.489 182 L N 2.884 124.169 121.223 0.103 0.000 2.407 182 L HA 0.091 4.432 4.340 0.002 0.000 0.282 182 L C 0.967 177.813 176.870 -0.041 0.000 1.110 182 L CA 0.735 55.430 54.840 -0.242 0.000 0.863 182 L CB 0.464 42.441 42.059 -0.137 0.000 1.207 182 L HN 0.959 nan 8.230 nan 0.000 0.454 183 T N 0.464 115.012 114.554 -0.009 0.000 2.833 183 T HA 0.052 4.403 4.350 0.002 0.000 0.269 183 T C 0.702 175.445 174.700 0.071 0.000 1.054 183 T CA 0.813 62.936 62.100 0.038 0.000 1.135 183 T CB -0.374 68.505 68.868 0.019 0.000 0.869 183 T HN 0.870 nan 8.240 nan 0.000 0.466 184 S N -0.588 115.205 115.700 0.155 0.000 2.688 184 S HA 0.403 4.874 4.470 0.002 0.000 0.269 184 S C -2.253 172.485 174.600 0.230 0.000 1.060 184 S CA -1.249 57.066 58.200 0.191 0.000 0.844 184 S CB 0.817 64.115 63.200 0.165 0.000 1.095 184 S HN 0.247 nan 8.310 nan 0.000 0.466 185 N N 0.342 119.134 118.700 0.153 0.000 2.346 185 N HA 0.625 5.366 4.740 0.002 0.000 0.289 185 N C -1.910 173.630 175.510 0.051 0.000 1.027 185 N CA -0.386 52.676 53.050 0.021 0.000 0.864 185 N CB 1.810 40.381 38.487 0.141 0.000 1.370 185 N HN 0.644 nan 8.380 nan 0.000 0.481 186 L N 2.845 124.067 121.223 -0.002 0.000 2.333 186 L HA 0.484 4.825 4.340 0.002 0.000 0.280 186 L C -1.044 175.839 176.870 0.021 0.000 1.004 186 L CA -0.809 54.063 54.840 0.053 0.000 0.820 186 L CB 1.455 43.591 42.059 0.130 0.000 1.247 186 L HN 0.407 nan 8.230 nan 0.000 0.416 187 L N 5.864 127.139 121.223 0.086 0.000 2.276 187 L HA 0.610 4.951 4.340 0.002 0.000 0.286 187 L C -1.469 175.461 176.870 0.101 0.000 1.061 187 L CA 0.178 55.099 54.840 0.136 0.000 0.807 187 L CB 0.864 43.051 42.059 0.214 0.000 1.177 187 L HN 0.520 nan 8.230 nan 0.000 0.429 188 L N 6.784 128.061 121.223 0.090 0.000 2.356 188 L HA 0.580 4.921 4.340 0.002 0.000 0.277 188 L C -0.656 176.336 176.870 0.203 0.000 0.996 188 L CA 0.012 54.919 54.840 0.112 0.000 0.822 188 L CB 1.813 43.912 42.059 0.067 0.000 1.256 188 L HN 0.516 nan 8.230 nan 0.000 0.413 189 I N 2.386 123.108 120.570 0.253 0.000 2.439 189 I HA 0.707 4.879 4.170 0.002 0.000 0.285 189 I C 0.268 176.537 176.117 0.254 0.000 1.021 189 I CA -0.320 61.132 61.300 0.252 0.000 1.091 189 I CB 1.836 40.002 38.000 0.277 0.000 1.242 189 I HN 0.677 nan 8.210 nan 0.000 0.439 190 G N 5.789 114.617 108.800 0.046 0.000 2.816 190 G HA2 0.806 4.767 3.960 0.002 0.000 0.288 190 G HA3 0.806 4.767 3.960 0.002 0.000 0.288 190 G C -0.993 173.799 174.900 -0.180 0.000 1.334 190 G CA -0.829 44.043 45.100 -0.380 0.000 0.978 190 G HN 0.371 nan 8.290 nan 0.000 0.493 191 M N 1.031 120.497 119.600 -0.223 0.000 2.537 191 M HA 0.286 4.767 4.480 0.002 0.000 0.324 191 M C 0.424 176.691 176.300 -0.055 0.000 1.187 191 M CA -0.695 54.562 55.300 -0.072 0.000 0.993 191 M CB 1.878 34.475 32.600 -0.006 0.000 1.666 191 M HN 0.773 nan 8.290 nan 0.000 0.461 192 E N 0.843 121.043 120.200 -0.001 0.000 2.534 192 E HA 0.056 4.407 4.350 0.002 0.000 0.264 192 E C 0.774 177.400 176.600 0.044 0.000 0.981 192 E CA 0.746 57.162 56.400 0.028 0.000 0.948 192 E CB 0.095 29.821 29.700 0.043 0.000 0.934 192 E HN 0.906 nan 8.360 nan 0.000 0.459 193 G N 3.271 112.107 108.800 0.061 0.000 2.284 193 G HA2 -0.349 3.612 3.960 0.002 0.000 0.247 193 G HA3 -0.349 3.612 3.960 0.002 0.000 0.247 193 G C 0.155 175.149 174.900 0.157 0.000 1.012 193 G CA 0.208 45.364 45.100 0.093 0.000 0.618 193 G HN 0.728 nan 8.290 nan 0.000 0.521 194 N N 0.224 118.987 118.700 0.105 0.000 2.356 194 N HA 0.314 5.055 4.740 0.002 0.000 0.252 194 N C -0.499 175.130 175.510 0.198 0.000 1.241 194 N CA 0.694 53.821 53.050 0.128 0.000 0.861 194 N CB 0.896 39.206 38.487 -0.295 0.000 1.075 194 N HN 0.168 nan 8.380 nan 0.000 0.461 195 V N 2.081 122.202 119.914 0.345 0.000 2.577 195 V HA 0.223 4.344 4.120 0.002 0.000 0.303 195 V C -0.220 176.051 176.094 0.295 0.000 1.042 195 V CA -0.648 61.817 62.300 0.275 0.000 0.872 195 V CB 2.102 34.144 31.823 0.365 0.000 0.998 195 V HN 0.600 nan 8.190 nan 0.000 0.423 196 T N 7.311 121.964 114.554 0.165 0.000 2.801 196 T HA 0.394 4.746 4.350 0.002 0.000 0.306 196 T C -2.585 172.154 174.700 0.064 0.000 1.020 196 T CA -1.169 61.048 62.100 0.196 0.000 0.948 196 T CB 1.456 70.420 68.868 0.161 0.000 0.962 196 T HN 0.383 nan 8.240 nan 0.000 0.465 197 P HA 0.159 nan 4.420 nan 0.000 0.267 197 P C -0.375 177.007 177.300 0.138 0.000 1.201 197 P CA -0.337 62.810 63.100 0.078 0.000 0.775 197 P CB 0.389 32.132 31.700 0.072 0.000 0.854 198 A N 2.907 125.751 122.820 0.040 0.000 2.565 198 A HA 0.313 4.634 4.320 0.002 0.000 0.237 198 A C 0.394 178.200 177.584 0.369 0.000 1.053 198 A CA 0.773 52.923 52.037 0.190 0.000 0.755 198 A CB -0.692 18.375 19.000 0.112 0.000 0.980 198 A HN 0.821 nan 8.150 nan 0.000 0.506 199 H N -0.390 118.756 119.070 0.125 0.000 2.950 199 H HA 0.529 5.086 4.556 0.002 0.000 0.307 199 H C -1.681 173.403 175.328 -0.407 0.000 1.403 199 H CA -0.531 55.459 56.048 -0.097 0.000 1.145 199 H CB 0.475 30.097 29.762 -0.233 0.000 1.844 199 H HN 0.872 nan 8.280 nan 0.000 0.515 200 Y N -0.001 119.849 120.300 -0.750 0.000 2.570 200 Y HA 0.699 5.250 4.550 0.002 0.000 0.345 200 Y C -1.199 174.510 175.900 -0.319 0.000 1.014 200 Y CA -0.991 56.714 58.100 -0.657 0.000 1.063 200 Y CB 1.692 39.637 38.460 -0.858 0.000 1.272 200 Y HN 0.491 nan 8.280 nan 0.000 0.477 201 D N 0.960 121.340 120.400 -0.034 0.000 2.374 201 D HA 0.218 4.859 4.640 0.002 0.000 0.239 201 D C -0.259 175.886 176.300 -0.258 0.000 0.991 201 D CA -0.526 53.378 54.000 -0.161 0.000 0.960 201 D CB 2.018 42.773 40.800 -0.073 0.000 1.284 201 D HN 0.856 nan 8.370 nan 0.000 0.512 202 E N -0.288 119.688 120.200 -0.374 0.000 2.474 202 E HA 0.032 4.383 4.350 0.002 0.000 0.195 202 E C 0.001 176.390 176.600 -0.352 0.000 1.039 202 E CA 0.185 56.252 56.400 -0.555 0.000 0.881 202 E CB 0.685 30.154 29.700 -0.385 0.000 0.970 202 E HN 0.309 nan 8.360 nan 0.000 0.486 203 Q N 0.567 120.240 119.800 -0.212 0.000 2.297 203 Q HA 0.286 4.627 4.340 0.002 0.000 0.269 203 Q C -0.196 175.776 176.000 -0.047 0.000 1.051 203 Q CA -0.882 54.865 55.803 -0.092 0.000 0.869 203 Q CB 1.291 30.029 28.738 0.000 0.000 1.346 203 Q HN -0.052 nan 8.270 nan 0.000 0.457 204 Q N 1.479 121.152 119.800 -0.211 0.000 2.327 204 Q HA 0.265 4.606 4.340 0.002 0.000 0.254 204 Q C -0.743 175.154 176.000 -0.172 0.000 0.952 204 Q CA 0.060 55.603 55.803 -0.432 0.000 0.884 204 Q CB 0.740 28.660 28.738 -1.364 0.000 1.224 204 Q HN 0.438 nan 8.270 nan 0.000 0.422 205 N N 1.335 119.887 118.700 -0.246 0.000 2.310 205 N HA 0.365 5.106 4.740 0.002 0.000 0.292 205 N C -2.022 173.364 175.510 -0.207 0.000 1.049 205 N CA -0.412 52.473 53.050 -0.274 0.000 0.849 205 N CB 0.869 39.047 38.487 -0.514 0.000 1.532 205 N HN 0.236 nan 8.380 nan 0.000 0.479 206 F N 2.949 122.989 119.950 0.149 0.000 2.388 206 F HA 0.426 4.955 4.527 0.003 0.000 0.358 206 F C -0.459 175.452 175.800 0.186 0.000 1.122 206 F CA -0.822 57.319 58.000 0.236 0.000 1.056 206 F CB 0.659 39.816 39.000 0.261 0.000 1.155 206 F HN 0.378 nan 8.300 nan 0.000 0.461 207 F N 4.132 124.172 119.950 0.150 0.000 2.334 207 F HA 0.637 5.166 4.527 0.002 0.000 0.365 207 F C 0.094 175.923 175.800 0.048 0.000 1.124 207 F CA -0.819 57.193 58.000 0.020 0.000 1.166 207 F CB 0.230 39.188 39.000 -0.069 0.000 1.355 207 F HN 0.487 nan 8.300 nan 0.000 0.532 208 A N 5.566 128.292 122.820 -0.157 0.000 2.316 208 A HA 0.386 4.707 4.320 0.002 0.000 0.311 208 A C -0.184 177.190 177.584 -0.349 0.000 1.339 208 A CA -0.572 51.347 52.037 -0.198 0.000 0.960 208 A CB 0.122 19.048 19.000 -0.123 0.000 1.152 208 A HN 0.694 nan 8.150 nan 0.000 0.547 209 Q N 2.029 121.667 119.800 -0.271 0.000 2.314 209 Q HA 0.497 4.838 4.340 0.002 0.000 0.258 209 Q C 0.091 175.947 176.000 -0.241 0.000 0.954 209 Q CA 0.482 56.134 55.803 -0.251 0.000 0.890 209 Q CB 0.650 29.308 28.738 -0.133 0.000 1.210 209 Q HN 0.693 nan 8.270 nan 0.000 0.410 210 I N 1.561 121.999 120.570 -0.219 0.000 3.873 210 I HA 0.239 4.410 4.170 0.002 0.000 0.284 210 I C 0.194 176.212 176.117 -0.165 0.000 1.186 210 I CA -0.032 61.141 61.300 -0.212 0.000 1.362 210 I CB 0.522 38.405 38.000 -0.196 0.000 1.432 210 I HN 0.440 nan 8.210 nan 0.000 0.454 211 K N 1.008 121.335 120.400 -0.121 0.000 2.513 211 K HA 0.528 4.850 4.320 0.002 0.000 0.251 211 K C -0.396 176.127 176.600 -0.129 0.000 0.939 211 K CA 0.121 56.347 56.287 -0.101 0.000 0.793 211 K CB 1.941 34.442 32.500 0.001 0.000 1.241 211 K HN 0.200 nan 8.250 nan 0.000 0.431 212 G N 1.994 110.673 108.800 -0.201 0.000 2.782 212 G HA2 -0.254 3.708 3.960 0.002 0.000 0.228 212 G HA3 -0.254 3.708 3.960 0.002 0.000 0.228 212 G C -1.625 173.022 174.900 -0.422 0.000 1.372 212 G CA -0.511 44.488 45.100 -0.169 0.000 0.862 212 G HN 0.493 nan 8.290 nan 0.000 0.547 213 Y N 0.067 120.380 120.300 0.022 0.000 2.485 213 Y HA 0.723 5.273 4.550 0.001 0.000 0.345 213 Y C 0.709 176.587 175.900 -0.037 0.000 0.998 213 Y CA -0.764 57.319 58.100 -0.027 0.000 1.059 213 Y CB 2.404 40.812 38.460 -0.087 0.000 1.234 213 Y HN 0.518 nan 8.280 nan 0.000 0.461 214 K N 2.130 122.592 120.400 0.103 0.000 2.443 214 K HA 0.433 4.754 4.320 0.002 0.000 0.252 214 K C -1.046 175.567 176.600 0.022 0.000 0.933 214 K CA -1.048 55.295 56.287 0.092 0.000 0.792 214 K CB 2.691 35.310 32.500 0.199 0.000 1.185 214 K HN 0.597 nan 8.250 nan 0.000 0.425 215 R N 2.450 122.955 120.500 0.008 0.000 2.254 215 R HA 0.285 4.626 4.340 0.002 0.000 0.318 215 R C -1.187 175.153 176.300 0.067 0.000 1.031 215 R CA -0.304 55.799 56.100 0.005 0.000 0.905 215 R CB 0.422 30.751 30.300 0.049 0.000 1.050 215 R HN 0.622 nan 8.270 nan 0.000 0.456 216 C N 6.884 126.207 119.300 0.039 0.000 2.301 216 C HA 0.479 4.940 4.460 0.002 0.000 0.323 216 C C -0.075 174.959 174.990 0.074 0.000 1.265 216 C CA -0.874 58.153 59.018 0.014 0.000 1.503 216 C CB -0.079 27.591 27.740 -0.117 0.000 2.195 216 C HN 0.751 nan 8.230 nan 0.000 0.477 217 I N 4.554 125.208 120.570 0.141 0.000 2.330 217 I HA 0.376 4.547 4.170 0.002 0.000 0.289 217 I C -0.677 175.376 176.117 -0.106 0.000 1.001 217 I CA -0.242 61.090 61.300 0.054 0.000 1.193 217 I CB 0.846 38.949 38.000 0.171 0.000 1.345 217 I HN 0.325 nan 8.210 nan 0.000 0.461 218 L N 6.994 128.115 121.223 -0.170 0.000 2.331 218 L HA 0.573 4.914 4.340 0.002 0.000 0.275 218 L C -0.762 175.933 176.870 -0.292 0.000 1.022 218 L CA -0.204 54.599 54.840 -0.062 0.000 0.812 218 L CB 1.130 43.260 42.059 0.119 0.000 1.257 218 L HN 0.258 nan 8.230 nan 0.000 0.435 219 F N 3.003 123.122 119.950 0.283 0.000 2.529 219 F HA 0.582 5.110 4.527 0.002 0.000 0.320 219 F C -2.056 173.651 175.800 -0.153 0.000 1.118 219 F CA -2.089 55.946 58.000 0.058 0.000 0.915 219 F CB 1.579 40.546 39.000 -0.054 0.000 1.161 219 F HN 0.315 nan 8.300 nan 0.000 0.445 220 P HA 0.130 nan 4.420 nan 0.000 0.272 220 P C -2.394 174.567 177.300 -0.564 0.000 1.240 220 P CA -1.311 60.961 63.100 -1.380 0.000 0.791 220 P CB 0.760 31.712 31.700 -1.246 0.000 0.978 221 P HA -0.178 nan 4.420 nan 0.000 0.218 221 P C 0.821 178.087 177.300 -0.057 0.000 1.148 221 P CA 1.630 64.611 63.100 -0.198 0.000 0.822 221 P CB -0.379 31.191 31.700 -0.217 0.000 0.784 222 D N -1.171 119.143 120.400 -0.142 0.000 2.371 222 D HA -0.131 4.510 4.640 0.002 0.000 0.234 222 D C 1.141 177.411 176.300 -0.050 0.000 1.049 222 D CA 0.624 54.578 54.000 -0.076 0.000 0.907 222 D CB -0.978 39.771 40.800 -0.085 0.000 0.891 222 D HN 0.235 nan 8.370 nan 0.000 0.531 223 Q N -0.908 118.859 119.800 -0.056 0.000 2.204 223 Q HA 0.145 4.486 4.340 0.002 0.000 0.209 223 Q C 0.612 176.501 176.000 -0.185 0.000 0.861 223 Q CA -0.514 55.204 55.803 -0.143 0.000 0.971 223 Q CB -0.084 28.525 28.738 -0.214 0.000 1.095 223 Q HN 0.315 nan 8.270 nan 0.000 0.486 224 F N 2.108 121.976 119.950 -0.136 0.000 2.087 224 F HA -0.276 4.252 4.527 0.002 0.000 0.299 224 F C 1.624 177.265 175.800 -0.265 0.000 1.100 224 F CA 1.887 59.845 58.000 -0.070 0.000 1.226 224 F CB 0.362 39.351 39.000 -0.018 0.000 0.983 224 F HN 0.135 nan 8.300 nan 0.000 0.479 225 E N -1.000 119.223 120.200 0.038 0.000 2.333 225 E HA -0.187 4.165 4.350 0.002 0.000 0.198 225 E C 1.871 178.135 176.600 -0.559 0.000 1.007 225 E CA 0.982 57.266 56.400 -0.193 0.000 0.845 225 E CB -0.313 29.345 29.700 -0.070 0.000 0.766 225 E HN 0.457 nan 8.360 nan 0.000 0.507 226 C N -0.358 118.656 119.300 -0.477 0.000 2.912 226 C HA 0.240 4.701 4.460 0.002 0.000 0.274 226 C C 1.907 176.676 174.990 -0.370 0.000 1.248 226 C CA -0.274 58.517 59.018 -0.377 0.000 1.694 226 C CB -0.230 27.339 27.740 -0.285 0.000 2.024 226 C HN 0.359 nan 8.230 nan 0.000 0.605 227 L N -1.267 119.553 121.223 -0.672 0.000 2.616 227 L HA 0.213 4.554 4.340 0.002 0.000 0.229 227 L C -0.091 176.460 176.870 -0.531 0.000 1.110 227 L CA -0.009 54.398 54.840 -0.722 0.000 0.884 227 L CB -0.177 40.951 42.059 -1.551 0.000 1.115 227 L HN 0.266 nan 8.230 nan 0.000 0.481 228 Y N 0.109 120.100 120.300 -0.514 0.000 2.982 228 Y HA -0.185 4.366 4.550 0.002 0.000 0.192 228 Y C -1.893 173.773 175.900 -0.390 0.000 1.397 228 Y CA -1.063 56.789 58.100 -0.413 0.000 0.844 228 Y CB -1.862 36.364 38.460 -0.389 0.000 1.290 228 Y HN 0.203 nan 8.280 nan 0.000 0.408 229 P HA -0.024 nan 4.420 nan 0.000 0.269 229 P C 0.148 177.453 177.300 0.009 0.000 1.215 229 P CA 0.070 63.218 63.100 0.079 0.000 0.780 229 P CB 0.761 32.610 31.700 0.248 0.000 0.898 230 Y N 1.485 121.762 120.300 -0.038 0.000 2.394 230 Y HA 0.080 4.631 4.550 0.002 0.000 0.351 230 Y C -1.195 174.689 175.900 -0.027 0.000 1.272 230 Y CA -1.016 57.004 58.100 -0.134 0.000 1.508 230 Y CB -1.183 37.074 38.460 -0.339 0.000 1.369 230 Y HN 0.337 nan 8.280 nan 0.000 0.639 231 P HA -0.034 nan 4.420 nan 0.000 0.269 231 P C 0.511 177.915 177.300 0.174 0.000 1.209 231 P CA 0.142 63.374 63.100 0.220 0.000 0.776 231 P CB 0.696 32.590 31.700 0.324 0.000 0.876 232 V N 2.192 122.188 119.914 0.137 0.000 2.380 232 V HA -0.281 3.840 4.120 0.002 0.000 0.251 232 V C 1.524 177.565 176.094 -0.088 0.000 1.063 232 V CA 2.082 64.378 62.300 -0.006 0.000 1.055 232 V CB -1.458 30.308 31.823 -0.096 0.000 0.657 232 V HN 0.675 nan 8.190 nan 0.000 0.455 233 H N -2.603 116.561 119.070 0.157 0.000 2.551 233 H HA 0.074 4.631 4.556 0.002 0.000 0.266 233 H C 1.220 176.606 175.328 0.097 0.000 0.977 233 H CA 0.226 56.385 56.048 0.184 0.000 1.163 233 H CB -0.134 29.807 29.762 0.298 0.000 1.381 233 H HN 0.432 nan 8.280 nan 0.000 0.581 234 H N 1.126 120.072 119.070 -0.205 0.000 2.707 234 H HA -0.003 4.554 4.556 0.002 0.000 0.359 234 H C -1.708 173.271 175.328 -0.581 0.000 1.113 234 H CA -1.955 53.566 56.048 -0.879 0.000 1.422 234 H CB 1.496 30.706 29.762 -0.919 0.000 1.443 234 H HN 0.045 nan 8.280 nan 0.000 0.591 235 P HA -0.103 nan 4.420 nan 0.000 0.218 235 P C 0.692 177.789 177.300 -0.338 0.000 1.146 235 P CA 1.179 63.946 63.100 -0.555 0.000 0.813 235 P CB 0.186 31.376 31.700 -0.850 0.000 0.778 236 C N -1.029 118.094 119.300 -0.296 0.000 2.525 236 C HA 0.189 4.650 4.460 0.002 0.000 0.313 236 C C 0.892 175.717 174.990 -0.275 0.000 1.311 236 C CA -0.980 57.783 59.018 -0.424 0.000 1.725 236 C CB -2.369 24.730 27.740 -1.068 0.000 1.926 236 C HN 0.245 nan 8.230 nan 0.000 0.595 237 D N 0.909 121.213 120.400 -0.160 0.000 2.571 237 D HA -0.049 4.592 4.640 0.002 0.000 0.231 237 D C 1.082 177.281 176.300 -0.169 0.000 1.133 237 D CA 1.146 55.090 54.000 -0.094 0.000 0.862 237 D CB 0.389 41.128 40.800 -0.103 0.000 1.179 237 D HN 0.456 nan 8.370 nan 0.000 0.474 238 R N 0.044 120.433 120.500 -0.185 0.000 3.728 238 R HA -0.201 4.141 4.340 0.002 0.000 0.478 238 R C -0.098 176.041 176.300 -0.269 0.000 0.932 238 R CA 0.899 56.670 56.100 -0.548 0.000 1.317 238 R CB -1.480 28.327 30.300 -0.822 0.000 1.987 238 R HN 0.653 nan 8.270 nan 0.000 0.509 239 Q N 0.322 120.150 119.800 0.047 0.000 2.226 239 Q HA 0.456 4.797 4.340 0.002 0.000 0.256 239 Q C -0.258 176.007 176.000 0.441 0.000 0.962 239 Q CA -0.342 55.612 55.803 0.250 0.000 0.887 239 Q CB 2.100 30.930 28.738 0.153 0.000 1.282 239 Q HN 0.006 nan 8.270 nan 0.000 0.449 240 S N 0.532 116.472 115.700 0.400 0.000 2.565 240 S HA 0.036 4.508 4.470 0.002 0.000 0.274 240 S C 0.581 175.134 174.600 -0.079 0.000 1.309 240 S CA -0.078 58.185 58.200 0.105 0.000 1.043 240 S CB 0.758 63.949 63.200 -0.015 0.000 0.939 240 S HN 0.610 nan 8.310 nan 0.000 0.504 241 Q N 2.132 121.652 119.800 -0.466 0.000 2.389 241 Q HA 0.112 4.453 4.340 0.002 0.000 0.204 241 Q C -0.005 175.572 176.000 -0.704 0.000 0.944 241 Q CA 0.271 55.631 55.803 -0.738 0.000 0.908 241 Q CB 0.255 28.417 28.738 -0.961 0.000 1.002 241 Q HN 0.566 nan 8.270 nan 0.000 0.493 242 V N 2.193 121.618 119.914 -0.815 0.000 2.555 242 V HA -0.003 4.118 4.120 0.002 0.000 0.286 242 V C 0.069 175.998 176.094 -0.274 0.000 1.044 242 V CA -0.364 61.462 62.300 -0.790 0.000 1.026 242 V CB 1.063 32.202 31.823 -1.141 0.000 0.981 242 V HN 0.098 nan 8.190 nan 0.000 0.480 243 D N 3.692 123.989 120.400 -0.171 0.000 2.393 243 D HA 0.163 4.804 4.640 0.002 0.000 0.232 243 D C 0.706 177.076 176.300 0.116 0.000 1.192 243 D CA -0.323 53.697 54.000 0.033 0.000 0.882 243 D CB 0.590 41.413 40.800 0.037 0.000 1.038 243 D HN 0.348 nan 8.370 nan 0.000 0.499 244 F N 1.653 121.565 119.950 -0.063 0.000 2.236 244 F HA -0.145 4.383 4.527 0.002 0.000 0.302 244 F C 1.916 177.906 175.800 0.316 0.000 1.073 244 F CA 0.839 58.901 58.000 0.104 0.000 1.336 244 F CB -0.106 38.926 39.000 0.053 0.000 1.040 244 F HN 0.415 nan 8.300 nan 0.000 0.507 245 D N -1.208 119.464 120.400 0.452 0.000 2.323 245 D HA -0.041 4.601 4.640 0.002 0.000 0.209 245 D C 0.385 176.804 176.300 0.199 0.000 0.973 245 D CA 0.704 54.918 54.000 0.356 0.000 0.874 245 D CB -0.084 40.923 40.800 0.346 0.000 0.930 245 D HN 0.183 nan 8.370 nan 0.000 0.521 246 N N 0.295 119.070 118.700 0.125 0.000 2.884 246 N HA 0.133 4.874 4.740 0.002 0.000 0.211 246 N C -2.977 172.487 175.510 -0.077 0.000 1.442 246 N CA -1.061 52.009 53.050 0.034 0.000 0.757 246 N CB 0.871 39.384 38.487 0.043 0.000 1.461 246 N HN -0.278 nan 8.380 nan 0.000 0.557 247 P HA 0.085 nan 4.420 nan 0.000 0.263 247 P C -0.705 176.270 177.300 -0.540 0.000 1.195 247 P CA 0.138 62.970 63.100 -0.448 0.000 0.762 247 P CB 0.482 31.853 31.700 -0.549 0.000 0.799 248 D N 2.965 123.199 120.400 -0.277 0.000 2.468 248 D HA 0.035 4.676 4.640 0.002 0.000 0.218 248 D C 0.240 176.406 176.300 -0.223 0.000 1.155 248 D CA -0.317 53.548 54.000 -0.226 0.000 0.924 248 D CB 0.188 40.883 40.800 -0.175 0.000 1.029 248 D HN 0.257 nan 8.370 nan 0.000 0.515 249 Y N 1.699 121.999 120.300 0.000 0.000 2.497 249 Y HA -0.051 4.500 4.550 0.002 0.000 0.292 249 Y C 2.064 177.916 175.900 -0.080 0.000 1.137 249 Y CA 0.575 58.678 58.100 0.005 0.000 1.285 249 Y CB 0.019 38.505 38.460 0.045 0.000 0.991 249 Y HN 0.466 nan 8.280 nan 0.000 0.556 250 E N -0.252 119.934 120.200 -0.022 0.000 2.112 250 E HA -0.101 4.250 4.350 0.002 0.000 0.190 250 E C 2.048 178.502 176.600 -0.243 0.000 0.979 250 E CA 0.657 57.002 56.400 -0.091 0.000 0.814 250 E CB -0.039 29.606 29.700 -0.092 0.000 0.762 250 E HN 0.473 nan 8.360 nan 0.000 0.460 251 R N -0.163 120.038 120.500 -0.499 0.000 2.140 251 R HA 0.056 4.397 4.340 0.002 0.000 0.213 251 R C 0.235 175.857 176.300 -1.131 0.000 1.059 251 R CA 0.564 56.120 56.100 -0.906 0.000 1.000 251 R CB 0.310 29.773 30.300 -1.395 0.000 0.910 251 R HN 0.048 nan 8.270 nan 0.000 0.455 252 F N 1.054 120.754 119.950 -0.416 0.000 2.542 252 F HA 0.324 4.852 4.527 0.002 0.000 0.323 252 F C -1.715 174.033 175.800 -0.088 0.000 1.411 252 F CA -2.922 54.623 58.000 -0.758 0.000 1.124 252 F CB 0.995 39.427 39.000 -0.947 0.000 1.331 252 F HN -0.167 nan 8.300 nan 0.000 0.560 253 P HA -0.250 nan 4.420 nan 0.000 0.216 253 P C 0.887 178.365 177.300 0.297 0.000 1.154 253 P CA 1.637 64.876 63.100 0.230 0.000 0.865 253 P CB 0.383 32.165 31.700 0.137 0.000 0.789 254 N N -1.199 117.741 118.700 0.400 0.000 2.609 254 N HA -0.082 4.659 4.740 0.002 0.000 0.190 254 N C 1.257 176.930 175.510 0.272 0.000 1.157 254 N CA 0.235 53.450 53.050 0.275 0.000 0.918 254 N CB -0.801 37.789 38.487 0.171 0.000 0.978 254 N HN 0.169 nan 8.380 nan 0.000 0.448 255 F N 1.822 121.939 119.950 0.278 0.000 2.604 255 F HA -0.014 4.514 4.527 0.002 0.000 0.298 255 F C 1.916 177.785 175.800 0.116 0.000 1.131 255 F CA 0.795 58.871 58.000 0.126 0.000 1.457 255 F CB 0.144 39.224 39.000 0.132 0.000 1.095 255 F HN 0.034 nan 8.300 nan 0.000 0.574 256 Q N -0.630 119.232 119.800 0.103 0.000 2.435 256 Q HA -0.065 4.276 4.340 0.002 0.000 0.207 256 Q C 0.743 176.668 176.000 -0.126 0.000 0.956 256 Q CA 1.021 56.765 55.803 -0.099 0.000 0.917 256 Q CB -0.148 28.458 28.738 -0.220 0.000 0.997 256 Q HN 0.491 nan 8.270 nan 0.000 0.497 257 N N -0.777 117.852 118.700 -0.119 0.000 2.203 257 N HA 0.071 4.812 4.740 0.002 0.000 0.207 257 N C -0.559 174.852 175.510 -0.164 0.000 1.130 257 N CA -0.126 52.858 53.050 -0.110 0.000 0.861 257 N CB 1.291 39.737 38.487 -0.068 0.000 1.005 257 N HN -0.082 nan 8.380 nan 0.000 0.507 258 V N 1.557 121.280 119.914 -0.319 0.000 2.572 258 V HA 0.207 4.328 4.120 0.002 0.000 0.291 258 V C -0.441 175.547 176.094 -0.176 0.000 1.039 258 V CA 0.022 62.078 62.300 -0.408 0.000 1.055 258 V CB 0.752 32.010 31.823 -0.943 0.000 0.969 258 V HN -0.138 nan 8.190 nan 0.000 0.482 259 V N 6.662 126.578 119.914 0.003 0.000 2.531 259 V HA 0.779 4.900 4.120 0.002 0.000 0.301 259 V C 0.505 176.785 176.094 0.310 0.000 1.034 259 V CA 0.076 62.471 62.300 0.158 0.000 0.865 259 V CB 1.487 33.381 31.823 0.118 0.000 0.995 259 V HN 1.025 nan 8.190 nan 0.000 0.424 260 G N 2.577 111.542 108.800 0.275 0.000 2.568 260 G HA2 0.666 4.627 3.960 0.002 0.000 0.313 260 G HA3 0.666 4.627 3.960 0.002 0.000 0.313 260 G C -1.587 173.461 174.900 0.247 0.000 1.227 260 G CA -0.628 44.507 45.100 0.058 0.000 0.979 260 G HN 0.535 nan 8.290 nan 0.000 0.486 261 Y N 0.008 120.261 120.300 -0.078 0.000 2.331 261 Y HA 0.457 5.008 4.550 0.002 0.000 0.338 261 Y C 0.566 176.463 175.900 -0.005 0.000 0.992 261 Y CA -0.615 57.503 58.100 0.029 0.000 1.121 261 Y CB 1.844 40.370 38.460 0.110 0.000 1.184 261 Y HN 0.586 nan 8.280 nan 0.000 0.469 262 E N 2.166 122.463 120.200 0.161 0.000 2.359 262 E HA 0.728 5.079 4.350 0.002 0.000 0.266 262 E C -1.227 175.439 176.600 0.110 0.000 0.920 262 E CA -0.647 55.830 56.400 0.128 0.000 0.788 262 E CB 2.363 32.153 29.700 0.149 0.000 1.279 262 E HN 0.672 nan 8.360 nan 0.000 0.438 263 T N -1.639 112.967 114.554 0.087 0.000 2.775 263 T HA 0.372 4.723 4.350 0.002 0.000 0.320 263 T C -1.518 173.184 174.700 0.003 0.000 1.597 263 T CA -0.792 61.351 62.100 0.071 0.000 1.022 263 T CB 0.959 69.870 68.868 0.072 0.000 1.485 263 T HN 0.194 nan 8.240 nan 0.000 0.494 264 V N 2.204 122.081 119.914 -0.061 0.000 2.407 264 V HA 0.659 4.780 4.120 0.002 0.000 0.291 264 V C 0.369 176.423 176.094 -0.066 0.000 1.018 264 V CA -0.644 61.502 62.300 -0.257 0.000 0.842 264 V CB 1.189 32.412 31.823 -1.000 0.000 0.996 264 V HN 1.081 nan 8.190 nan 0.000 0.426 265 V N 2.612 122.546 119.914 0.033 0.000 2.617 265 V HA 1.071 5.192 4.120 0.002 0.000 0.298 265 V C 0.426 176.577 176.094 0.096 0.000 1.048 265 V CA 0.007 62.370 62.300 0.104 0.000 0.964 265 V CB 1.307 33.215 31.823 0.141 0.000 1.004 265 V HN 0.866 nan 8.190 nan 0.000 0.466 266 G N 2.236 111.061 108.800 0.043 0.000 2.818 266 G HA2 0.720 4.681 3.960 0.002 0.000 0.286 266 G HA3 0.720 4.681 3.960 0.002 0.000 0.286 266 G C -3.261 171.497 174.900 -0.236 0.000 1.364 266 G CA -2.098 42.815 45.100 -0.310 0.000 0.938 266 G HN 0.639 nan 8.290 nan 0.000 0.490 267 P HA 0.157 nan 4.420 nan 0.000 0.255 267 P C 0.946 178.163 177.300 -0.139 0.000 1.161 267 P CA 2.136 65.110 63.100 -0.209 0.000 0.768 267 P CB 0.603 32.190 31.700 -0.189 0.000 0.746 268 G N 2.382 111.087 108.800 -0.160 0.000 2.232 268 G HA2 -0.168 3.794 3.960 0.002 0.000 0.226 268 G HA3 -0.168 3.794 3.960 0.002 0.000 0.226 268 G C -0.112 174.698 174.900 -0.150 0.000 0.996 268 G CA -0.410 44.602 45.100 -0.147 0.000 0.626 268 G HN 0.491 nan 8.290 nan 0.000 0.509 269 D N 0.481 120.816 120.400 -0.108 0.000 2.304 269 D HA 0.536 5.177 4.640 0.002 0.000 0.247 269 D C 0.043 176.295 176.300 -0.079 0.000 1.089 269 D CA 0.084 54.041 54.000 -0.073 0.000 0.910 269 D CB 2.224 43.027 40.800 0.005 0.000 1.199 269 D HN 0.172 nan 8.370 nan 0.000 0.426 270 V N 2.700 122.573 119.914 -0.069 0.000 2.443 270 V HA 0.203 4.324 4.120 0.002 0.000 0.293 270 V C -0.385 175.791 176.094 0.138 0.000 1.021 270 V CA -0.883 61.411 62.300 -0.010 0.000 0.848 270 V CB 1.765 33.481 31.823 -0.179 0.000 0.998 270 V HN 0.306 nan 8.190 nan 0.000 0.424 271 L N 5.878 127.250 121.223 0.249 0.000 2.282 271 L HA 0.555 4.896 4.340 0.002 0.000 0.288 271 L C -0.862 176.179 176.870 0.283 0.000 1.033 271 L CA -0.277 54.696 54.840 0.222 0.000 0.807 271 L CB 1.073 43.213 42.059 0.135 0.000 1.209 271 L HN 0.656 nan 8.230 nan 0.000 0.423 272 Y N 6.472 126.828 120.300 0.094 0.000 2.404 272 Y HA 0.508 5.059 4.550 0.002 0.000 0.344 272 Y C -0.607 175.141 175.900 -0.255 0.000 0.995 272 Y CA -1.153 56.898 58.100 -0.082 0.000 1.201 272 Y CB 0.394 38.839 38.460 -0.024 0.000 1.151 272 Y HN 0.535 nan 8.280 nan 0.000 0.517 273 I N 10.400 130.557 120.570 -0.688 0.000 2.337 273 I HA 0.282 4.453 4.170 0.002 0.000 0.285 273 I C -2.264 173.231 176.117 -1.037 0.000 1.041 273 I CA -2.186 58.633 61.300 -0.801 0.000 1.199 273 I CB 0.962 38.600 38.000 -0.603 0.000 1.370 273 I HN 0.501 nan 8.210 nan 0.000 0.470 274 P HA 0.026 nan 4.420 nan 0.000 0.268 274 P C -0.247 176.868 177.300 -0.308 0.000 1.208 274 P CA -0.325 62.194 63.100 -0.970 0.000 0.777 274 P CB 0.418 31.529 31.700 -0.983 0.000 0.875 275 M N 1.423 120.936 119.600 -0.145 0.000 2.248 275 M HA 0.153 4.634 4.480 0.002 0.000 0.345 275 M C -0.299 176.116 176.300 0.191 0.000 1.243 275 M CA 0.421 55.692 55.300 -0.049 0.000 1.090 275 M CB -0.489 32.050 32.600 -0.102 0.000 1.683 275 M HN 0.475 nan 8.290 nan 0.000 0.450 276 Y N -1.449 118.908 120.300 0.094 0.000 4.884 276 Y HA -0.208 4.344 4.550 0.002 0.000 0.276 276 Y C -0.450 175.400 175.900 -0.084 0.000 0.915 276 Y CA 0.890 58.978 58.100 -0.021 0.000 1.768 276 Y CB -1.625 36.796 38.460 -0.065 0.000 1.172 276 Y HN 0.785 nan 8.280 nan 0.000 0.470 277 W N 1.170 122.458 121.300 -0.021 0.000 2.238 277 W HA 0.364 5.025 4.660 0.003 0.000 0.321 277 W C 0.207 176.783 176.519 0.095 0.000 1.293 277 W CA -0.378 56.977 57.345 0.017 0.000 1.204 277 W CB 0.158 29.581 29.460 -0.061 0.000 1.167 277 W HN -0.036 nan 8.180 nan 0.000 0.553 278 W N 4.301 125.788 121.300 0.310 0.000 2.184 278 W HA 0.236 4.897 4.660 0.002 0.000 0.338 278 W C 0.514 177.211 176.519 0.296 0.000 1.257 278 W CA 0.236 57.737 57.345 0.261 0.000 1.243 278 W CB 0.298 29.956 29.460 0.330 0.000 1.122 278 W HN 0.223 nan 8.180 nan 0.000 0.585 279 H N 0.200 119.425 119.070 0.259 0.000 3.026 279 H HA 0.282 4.839 4.556 0.002 0.000 0.352 279 H C -1.931 173.499 175.328 0.170 0.000 1.090 279 H CA -0.947 55.173 56.048 0.121 0.000 1.268 279 H CB 1.069 30.784 29.762 -0.077 0.000 1.816 279 H HN 0.634 nan 8.280 nan 0.000 0.518 280 H N 3.799 122.968 119.070 0.165 0.000 2.539 280 H HA 0.503 5.060 4.556 0.002 0.000 0.332 280 H C -1.075 174.328 175.328 0.126 0.000 1.031 280 H CA -0.624 55.493 56.048 0.115 0.000 1.206 280 H CB 0.658 30.489 29.762 0.114 0.000 1.446 280 H HN 0.490 nan 8.280 nan 0.000 0.496 281 I N 5.153 125.620 120.570 -0.172 0.000 2.509 281 I HA 0.282 4.453 4.170 0.002 0.000 0.293 281 I C -0.510 175.558 176.117 -0.081 0.000 1.020 281 I CA -0.784 60.475 61.300 -0.068 0.000 1.088 281 I CB 1.520 39.534 38.000 0.023 0.000 1.267 281 I HN 0.832 nan 8.210 nan 0.000 0.430 282 E N 3.214 123.433 120.200 0.031 0.000 2.308 282 E HA 0.500 4.851 4.350 0.002 0.000 0.275 282 E C -1.521 175.142 176.600 0.104 0.000 0.890 282 E CA -0.744 55.710 56.400 0.090 0.000 0.754 282 E CB 1.834 31.630 29.700 0.160 0.000 1.207 282 E HN 0.321 nan 8.360 nan 0.000 0.426 283 S N 2.902 118.656 115.700 0.091 0.000 2.448 283 S HA 0.170 4.642 4.470 0.002 0.000 0.279 283 S C 0.192 174.835 174.600 0.072 0.000 1.195 283 S CA -0.675 57.567 58.200 0.070 0.000 1.051 283 S CB -0.026 63.184 63.200 0.017 0.000 0.948 283 S HN 0.364 nan 8.310 nan 0.000 0.493 284 L N 3.596 124.860 121.223 0.068 0.000 2.628 284 L HA -0.065 4.276 4.340 0.002 0.000 0.292 284 L C 0.329 177.241 176.870 0.071 0.000 1.250 284 L CA 0.757 55.631 54.840 0.058 0.000 0.892 284 L CB -0.294 41.792 42.059 0.045 0.000 1.138 284 L HN 0.542 nan 8.230 nan 0.000 0.502 285 L N 5.071 126.333 121.223 0.064 0.000 2.490 285 L HA 0.056 4.397 4.340 0.002 0.000 0.274 285 L C 0.939 177.847 176.870 0.063 0.000 1.201 285 L CA -0.143 54.730 54.840 0.055 0.000 0.869 285 L CB -0.094 41.989 42.059 0.039 0.000 1.123 285 L HN 0.708 nan 8.230 nan 0.000 0.484 286 N N 2.590 121.323 118.700 0.056 0.000 2.727 286 N HA -0.172 4.569 4.740 0.002 0.000 0.249 286 N C 0.640 176.197 175.510 0.078 0.000 1.048 286 N CA 0.978 54.063 53.050 0.058 0.000 0.714 286 N CB -0.868 37.649 38.487 0.051 0.000 0.959 286 N HN 1.009 nan 8.380 nan 0.000 0.544 287 G N -1.106 107.747 108.800 0.089 0.000 3.228 287 G HA2 0.500 4.461 3.960 0.002 0.000 0.245 287 G HA3 0.500 4.461 3.960 0.002 0.000 0.245 287 G C 0.878 175.846 174.900 0.114 0.000 1.051 287 G CA 0.913 46.089 45.100 0.127 0.000 0.809 287 G HN 0.802 nan 8.290 nan 0.000 0.531 288 G N 0.358 109.204 108.800 0.077 0.000 2.725 288 G HA2 -0.102 3.859 3.960 0.002 0.000 0.220 288 G HA3 -0.102 3.859 3.960 0.002 0.000 0.220 288 G C 0.296 175.225 174.900 0.048 0.000 1.357 288 G CA -0.333 44.803 45.100 0.060 0.000 0.866 288 G HN 1.125 nan 8.290 nan 0.000 0.548 289 I N -1.431 119.162 120.570 0.039 0.000 3.004 289 I HA 0.725 4.897 4.170 0.002 0.000 0.287 289 I C 0.813 176.956 176.117 0.043 0.000 1.144 289 I CA 0.124 61.444 61.300 0.033 0.000 1.353 289 I CB 1.310 39.335 38.000 0.043 0.000 1.417 289 I HN 1.137 nan 8.210 nan 0.000 0.602 290 T N 2.380 116.957 114.554 0.039 0.000 2.907 290 T HA 0.753 5.104 4.350 0.002 0.000 0.292 290 T C -0.619 174.126 174.700 0.076 0.000 1.043 290 T CA -0.745 61.379 62.100 0.041 0.000 1.003 290 T CB 1.807 70.698 68.868 0.039 0.000 1.084 290 T HN 0.578 nan 8.240 nan 0.000 0.483 291 I N 1.727 122.332 120.570 0.058 0.000 2.569 291 I HA 0.535 4.706 4.170 0.002 0.000 0.290 291 I C -0.570 175.546 176.117 -0.001 0.000 1.088 291 I CA -0.719 60.638 61.300 0.095 0.000 1.047 291 I CB 2.611 40.715 38.000 0.172 0.000 1.237 291 I HN 0.773 nan 8.210 nan 0.000 0.421 292 T N 4.457 118.997 114.554 -0.024 0.000 2.900 292 T HA 0.603 4.955 4.350 0.002 0.000 0.303 292 T C -0.890 173.709 174.700 -0.168 0.000 1.142 292 T CA -0.618 61.349 62.100 -0.222 0.000 1.007 292 T CB 2.757 71.354 68.868 -0.452 0.000 1.156 292 T HN 0.180 nan 8.240 nan 0.000 0.490 293 V N 3.151 122.908 119.914 -0.262 0.000 2.577 293 V HA 0.506 4.627 4.120 0.002 0.000 0.303 293 V C -0.298 175.595 176.094 -0.334 0.000 1.042 293 V CA -1.038 61.137 62.300 -0.209 0.000 0.872 293 V CB 1.649 33.390 31.823 -0.136 0.000 0.998 293 V HN 0.997 nan 8.190 nan 0.000 0.423 294 N N 3.306 121.792 118.700 -0.356 0.000 2.443 294 N HA 0.728 5.469 4.740 0.002 0.000 0.293 294 N C -1.587 173.602 175.510 -0.535 0.000 1.159 294 N CA -0.704 52.128 53.050 -0.362 0.000 0.904 294 N CB 2.125 40.366 38.487 -0.411 0.000 1.214 294 N HN 0.369 nan 8.380 nan 0.000 0.513 295 F N 0.357 120.121 119.950 -0.310 0.000 2.477 295 F HA 0.415 4.943 4.527 0.001 0.000 0.335 295 F C -0.966 174.667 175.800 -0.278 0.000 1.130 295 F CA -0.822 57.109 58.000 -0.115 0.000 0.948 295 F CB 1.194 40.360 39.000 0.277 0.000 1.154 295 F HN 0.448 nan 8.300 nan 0.000 0.439 296 W N 3.380 124.737 121.300 0.095 0.000 2.478 296 W HA 0.625 5.287 4.660 0.003 0.000 0.318 296 W C -1.290 175.092 176.519 -0.228 0.000 1.062 296 W CA -0.818 56.517 57.345 -0.016 0.000 1.210 296 W CB 1.162 30.591 29.460 -0.052 0.000 1.325 296 W HN 0.335 nan 8.180 nan 0.000 0.496 297 Y N 1.621 122.071 120.300 0.251 0.000 2.442 297 Y HA 0.333 4.884 4.550 0.002 0.000 0.344 297 Y C 0.254 176.139 175.900 -0.025 0.000 0.976 297 Y CA -1.588 56.599 58.100 0.145 0.000 1.040 297 Y CB 1.799 40.376 38.460 0.195 0.000 1.228 297 Y HN 0.175 nan 8.280 nan 0.000 0.451 298 K N 1.621 122.116 120.400 0.159 0.000 2.401 298 K HA 0.285 4.606 4.320 0.002 0.000 0.278 298 K C 0.619 177.228 176.600 0.014 0.000 1.018 298 K CA -0.185 56.138 56.287 0.059 0.000 0.981 298 K CB 0.597 33.147 32.500 0.084 0.000 0.933 298 K HN 0.909 nan 8.250 nan 0.000 0.477 299 G N 1.158 109.920 108.800 -0.062 0.000 2.699 299 G HA2 0.266 4.227 3.960 0.002 0.000 0.246 299 G HA3 0.266 4.227 3.960 0.002 0.000 0.246 299 G C -0.324 174.643 174.900 0.112 0.000 1.219 299 G CA -0.519 44.533 45.100 -0.079 0.000 0.866 299 G HN 0.706 nan 8.290 nan 0.000 0.572 300 A N 0.835 123.787 122.820 0.220 0.000 2.445 300 A HA 0.524 4.845 4.320 0.002 0.000 0.242 300 A C -1.710 175.964 177.584 0.150 0.000 1.075 300 A CA -0.737 51.436 52.037 0.227 0.000 0.777 300 A CB -0.277 18.871 19.000 0.246 0.000 1.013 300 A HN 0.536 nan 8.150 nan 0.000 0.493 301 P HA 0.151 nan 4.420 nan 0.000 0.265 301 P C 0.195 177.545 177.300 0.084 0.000 1.193 301 P CA 0.259 63.414 63.100 0.092 0.000 0.765 301 P CB 0.299 32.044 31.700 0.074 0.000 0.823 302 T N 1.442 116.041 114.554 0.074 0.000 2.867 302 T HA 0.210 4.561 4.350 0.002 0.000 0.297 302 T C -2.027 172.692 174.700 0.031 0.000 0.989 302 T CA -1.389 60.745 62.100 0.057 0.000 1.159 302 T CB -0.754 68.137 68.868 0.039 0.000 0.928 302 T HN 0.192 nan 8.240 nan 0.000 0.538 303 P HA 0.059 nan 4.420 nan 0.000 0.263 303 P C 0.921 178.216 177.300 -0.009 0.000 1.175 303 P CA -0.258 62.845 63.100 0.005 0.000 0.761 303 P CB 0.584 32.279 31.700 -0.008 0.000 0.794 304 K N 2.210 122.608 120.400 -0.003 0.000 2.000 304 K HA -0.158 4.163 4.320 0.002 0.000 0.218 304 K C 0.507 177.096 176.600 -0.018 0.000 1.053 304 K CA 1.488 57.772 56.287 -0.004 0.000 0.946 304 K CB -0.147 32.354 32.500 0.002 0.000 0.723 304 K HN 0.462 nan 8.250 nan 0.000 0.446 305 R N 1.398 121.883 120.500 -0.024 0.000 2.254 305 R HA 0.271 4.612 4.340 0.002 0.000 0.318 305 R C 0.058 176.306 176.300 -0.087 0.000 1.031 305 R CA -0.381 55.696 56.100 -0.038 0.000 0.905 305 R CB 0.742 31.029 30.300 -0.022 0.000 1.050 305 R HN 0.122 nan 8.270 nan 0.000 0.456 306 I N 2.360 122.847 120.570 -0.138 0.000 2.872 306 I HA -0.131 4.040 4.170 0.002 0.000 0.291 306 I C 0.484 176.376 176.117 -0.374 0.000 1.216 306 I CA 1.078 62.201 61.300 -0.296 0.000 1.424 306 I CB 0.260 37.993 38.000 -0.445 0.000 1.351 306 I HN 0.438 nan 8.210 nan 0.000 0.592 307 E N 5.351 125.299 120.200 -0.419 0.000 2.235 307 E HA 0.338 4.689 4.350 0.002 0.000 0.252 307 E C -1.473 174.917 176.600 -0.351 0.000 0.886 307 E CA -0.505 55.716 56.400 -0.299 0.000 0.767 307 E CB 1.339 30.963 29.700 -0.126 0.000 1.205 307 E HN 0.337 nan 8.360 nan 0.000 0.421 308 Y N 2.281 122.574 120.300 -0.012 0.000 2.316 308 Y HA 0.292 4.843 4.550 0.002 0.000 0.324 308 Y C -1.235 174.660 175.900 -0.009 0.000 1.267 308 Y CA -1.793 56.296 58.100 -0.018 0.000 1.311 308 Y CB 0.213 38.661 38.460 -0.019 0.000 1.267 308 Y HN 0.398 nan 8.280 nan 0.000 0.516 309 P HA 0.209 nan 4.420 nan 0.000 0.279 309 P C -0.953 176.412 177.300 0.108 0.000 1.239 309 P CA -0.375 62.836 63.100 0.185 0.000 0.789 309 P CB 0.977 32.731 31.700 0.089 0.000 0.933 310 L N 2.258 123.562 121.223 0.135 0.000 2.514 310 L HA 0.035 4.377 4.340 0.002 0.000 0.280 310 L C 1.346 178.179 176.870 -0.062 0.000 1.223 310 L CA 0.284 55.114 54.840 -0.017 0.000 0.864 310 L CB -0.122 41.926 42.059 -0.018 0.000 1.118 310 L HN 0.378 nan 8.230 nan 0.000 0.494 311 K N 1.744 122.069 120.400 -0.125 0.000 2.138 311 K HA 0.244 4.565 4.320 0.002 0.000 0.251 311 K C 0.989 177.476 176.600 -0.189 0.000 1.015 311 K CA -0.047 56.179 56.287 -0.101 0.000 0.917 311 K CB 0.854 33.353 32.500 -0.002 0.000 1.021 311 K HN 0.704 nan 8.250 nan 0.000 0.485 312 A N 1.833 124.588 122.820 -0.109 0.000 1.908 312 A HA -0.229 4.092 4.320 0.002 0.000 0.218 312 A C 2.028 179.462 177.584 -0.250 0.000 1.181 312 A CA 1.919 53.864 52.037 -0.154 0.000 0.627 312 A CB -1.033 17.905 19.000 -0.104 0.000 0.818 312 A HN 0.968 nan 8.150 nan 0.000 0.445 313 H N -0.759 118.151 119.070 -0.267 0.000 2.456 313 H HA -0.087 4.471 4.556 0.002 0.000 0.296 313 H C 1.685 176.665 175.328 -0.581 0.000 1.079 313 H CA 1.553 57.300 56.048 -0.502 0.000 1.322 313 H CB -0.551 28.965 29.762 -0.411 0.000 1.388 313 H HN 0.649 nan 8.280 nan 0.000 0.538 314 Q N 0.940 120.152 119.800 -0.980 0.000 2.119 314 Q HA -0.040 4.301 4.340 0.002 0.000 0.201 314 Q C 2.191 177.950 176.000 -0.401 0.000 0.972 314 Q CA 1.048 56.458 55.803 -0.654 0.000 0.847 314 Q CB 0.154 28.567 28.738 -0.542 0.000 0.903 314 Q HN 0.499 nan 8.270 nan 0.000 0.433 315 K N -0.072 120.113 120.400 -0.359 0.000 2.217 315 K HA -0.066 4.255 4.320 0.002 0.000 0.202 315 K C 1.966 178.364 176.600 -0.338 0.000 1.051 315 K CA 0.823 56.937 56.287 -0.289 0.000 0.952 315 K CB 0.177 32.521 32.500 -0.260 0.000 0.736 315 K HN 0.014 nan 8.250 nan 0.000 0.453 316 V N 1.142 120.816 119.914 -0.400 0.000 2.453 316 V HA -0.207 3.914 4.120 0.002 0.000 0.247 316 V C 2.289 178.247 176.094 -0.225 0.000 1.048 316 V CA 1.926 64.002 62.300 -0.372 0.000 1.049 316 V CB -0.539 31.069 31.823 -0.358 0.000 0.672 316 V HN 0.317 nan 8.190 nan 0.000 0.457 317 A N 0.110 122.757 122.820 -0.288 0.000 1.902 317 A HA -0.175 4.146 4.320 0.002 0.000 0.217 317 A C 2.194 179.735 177.584 -0.071 0.000 1.181 317 A CA 1.878 53.847 52.037 -0.113 0.000 0.623 317 A CB -0.536 18.382 19.000 -0.136 0.000 0.818 317 A HN 0.494 nan 8.150 nan 0.000 0.443 318 I N -0.741 119.753 120.570 -0.125 0.000 2.226 318 I HA -0.307 3.864 4.170 0.002 0.000 0.245 318 I C 2.698 178.770 176.117 -0.075 0.000 1.100 318 I CA 1.559 62.804 61.300 -0.092 0.000 1.374 318 I CB -0.312 37.621 38.000 -0.112 0.000 1.057 318 I HN 0.365 nan 8.210 nan 0.000 0.413 319 M N -0.283 119.249 119.600 -0.114 0.000 2.175 319 M HA -0.167 4.315 4.480 0.002 0.000 0.264 319 M C 2.427 178.731 176.300 0.006 0.000 1.063 319 M CA 1.641 56.891 55.300 -0.084 0.000 1.119 319 M CB -0.423 32.065 32.600 -0.186 0.000 1.377 319 M HN 0.136 nan 8.290 nan 0.000 0.415 320 R N 0.154 120.674 120.500 0.034 0.000 2.075 320 R HA -0.082 4.259 4.340 0.002 0.000 0.232 320 R C 1.959 178.284 176.300 0.042 0.000 1.126 320 R CA 1.154 57.300 56.100 0.077 0.000 0.963 320 R CB -0.447 29.928 30.300 0.125 0.000 0.858 320 R HN 0.420 nan 8.270 nan 0.000 0.435 321 N N 0.952 119.669 118.700 0.027 0.000 2.120 321 N HA -0.116 4.625 4.740 0.002 0.000 0.188 321 N C 1.908 177.437 175.510 0.031 0.000 1.024 321 N CA 1.190 54.255 53.050 0.025 0.000 0.852 321 N CB -0.157 38.338 38.487 0.013 0.000 1.003 321 N HN 0.200 nan 8.380 nan 0.000 0.424 322 I N 1.653 122.237 120.570 0.023 0.000 2.163 322 I HA -0.253 3.918 4.170 0.002 0.000 0.243 322 I C 2.061 178.219 176.117 0.068 0.000 1.085 322 I CA 1.257 62.576 61.300 0.032 0.000 1.347 322 I CB -0.270 37.736 38.000 0.010 0.000 1.044 322 I HN 0.167 nan 8.210 nan 0.000 0.408 323 E N 0.818 121.068 120.200 0.083 0.000 2.085 323 E HA -0.248 4.103 4.350 0.002 0.000 0.194 323 E C 2.197 178.920 176.600 0.205 0.000 0.994 323 E CA 1.264 57.750 56.400 0.144 0.000 0.801 323 E CB -0.040 29.740 29.700 0.134 0.000 0.743 323 E HN 0.441 nan 8.360 nan 0.000 0.453 324 K N 0.310 120.768 120.400 0.096 0.000 2.002 324 K HA -0.101 4.220 4.320 0.002 0.000 0.209 324 K C 2.243 178.943 176.600 0.166 0.000 1.048 324 K CA 1.411 57.761 56.287 0.105 0.000 0.930 324 K CB -0.126 32.388 32.500 0.023 0.000 0.714 324 K HN 0.111 nan 8.250 nan 0.000 0.438 325 M N 0.438 120.100 119.600 0.103 0.000 2.108 325 M HA -0.197 4.284 4.480 0.002 0.000 0.261 325 M C 2.234 178.586 176.300 0.086 0.000 1.066 325 M CA 1.251 56.600 55.300 0.081 0.000 1.107 325 M CB -0.357 32.275 32.600 0.054 0.000 1.356 325 M HN 0.099 nan 8.290 nan 0.000 0.406 326 L N 0.550 121.832 121.223 0.098 0.000 2.083 326 L HA -0.049 4.292 4.340 0.002 0.000 0.209 326 L C 2.462 179.373 176.870 0.068 0.000 1.083 326 L CA 1.918 56.806 54.840 0.080 0.000 0.752 326 L CB -1.301 40.810 42.059 0.087 0.000 0.899 326 L HN 0.281 nan 8.230 nan 0.000 0.433 327 G N -1.694 107.176 108.800 0.117 0.000 2.443 327 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 327 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 327 G C 1.513 176.399 174.900 -0.022 0.000 1.131 327 G CA 0.661 45.738 45.100 -0.039 0.000 0.775 327 G HN 0.485 nan 8.290 nan 0.000 0.547 328 E N 0.031 120.265 120.200 0.056 0.000 2.140 328 E HA 0.177 4.528 4.350 0.002 0.000 0.191 328 E C 2.880 179.493 176.600 0.023 0.000 0.973 328 E CA 0.405 56.829 56.400 0.040 0.000 0.829 328 E CB 0.018 29.755 29.700 0.062 0.000 0.781 328 E HN 0.359 nan 8.360 nan 0.000 0.466 329 A N 1.123 123.959 122.820 0.028 0.000 1.933 329 A HA -0.116 4.205 4.320 0.002 0.000 0.218 329 A C 2.011 179.601 177.584 0.009 0.000 1.175 329 A CA 1.001 53.050 52.037 0.020 0.000 0.628 329 A CB -0.403 18.612 19.000 0.026 0.000 0.814 329 A HN 0.141 nan 8.150 nan 0.000 0.444 330 L N -1.123 120.101 121.223 0.002 0.000 2.591 330 L HA 0.195 4.536 4.340 0.002 0.000 0.228 330 L C 1.663 178.521 176.870 -0.020 0.000 1.133 330 L CA 0.413 55.248 54.840 -0.008 0.000 0.880 330 L CB -0.272 41.780 42.059 -0.013 0.000 1.033 330 L HN 0.547 nan 8.230 nan 0.000 0.450 331 G N 1.496 110.285 108.800 -0.020 0.000 2.203 331 G HA2 -0.366 3.595 3.960 0.002 0.000 0.263 331 G HA3 -0.366 3.595 3.960 0.002 0.000 0.263 331 G C 0.027 174.900 174.900 -0.045 0.000 1.012 331 G CA 0.710 45.796 45.100 -0.024 0.000 0.749 331 G HN 0.562 nan 8.290 nan 0.000 0.512 332 N N -1.236 117.421 118.700 -0.072 0.000 3.063 332 N HA 0.349 5.090 4.740 0.002 0.000 0.242 332 N C -1.349 174.064 175.510 -0.161 0.000 1.146 332 N CA -0.698 52.289 53.050 -0.105 0.000 0.974 332 N CB 1.297 39.736 38.487 -0.080 0.000 1.584 332 N HN -0.120 nan 8.380 nan 0.000 0.636 333 P HA -0.144 nan 4.420 nan 0.000 0.225 333 P C 0.350 177.525 177.300 -0.208 0.000 1.148 333 P CA 1.036 63.895 63.100 -0.403 0.000 0.779 333 P CB 0.445 31.784 31.700 -0.601 0.000 0.780 334 Q N 0.011 119.693 119.800 -0.196 0.000 2.435 334 Q HA -0.022 4.320 4.340 0.002 0.000 0.207 334 Q C 1.595 177.547 176.000 -0.079 0.000 0.956 334 Q CA 0.855 56.555 55.803 -0.172 0.000 0.917 334 Q CB -0.018 28.596 28.738 -0.208 0.000 0.997 334 Q HN 0.531 nan 8.270 nan 0.000 0.497 335 E N -0.250 119.912 120.200 -0.063 0.000 2.474 335 E HA 0.002 4.353 4.350 0.002 0.000 0.194 335 E C 1.843 178.445 176.600 0.004 0.000 1.041 335 E CA -0.073 56.312 56.400 -0.025 0.000 0.874 335 E CB 0.477 30.160 29.700 -0.027 0.000 0.914 335 E HN 0.008 nan 8.360 nan 0.000 0.498 336 V N 1.042 120.964 119.914 0.013 0.000 2.252 336 V HA -0.293 3.829 4.120 0.002 0.000 0.249 336 V C 2.347 178.486 176.094 0.076 0.000 1.056 336 V CA 2.290 64.625 62.300 0.059 0.000 1.022 336 V CB -1.027 30.864 31.823 0.113 0.000 0.641 336 V HN 0.434 nan 8.190 nan 0.000 0.445 337 G N 0.253 109.105 108.800 0.087 0.000 2.480 337 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 337 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 337 G C -0.160 174.779 174.900 0.065 0.000 1.200 337 G CA 1.241 46.395 45.100 0.090 0.000 0.782 337 G HN 0.513 nan 8.290 nan 0.000 0.554 338 P HA -0.111 nan 4.420 nan 0.000 0.216 338 P C 2.070 179.393 177.300 0.039 0.000 1.153 338 P CA 0.724 63.846 63.100 0.037 0.000 0.858 338 P CB -0.127 31.587 31.700 0.022 0.000 0.789 339 L N -1.369 119.877 121.223 0.038 0.000 2.056 339 L HA -0.142 4.199 4.340 0.002 0.000 0.207 339 L C 2.234 179.134 176.870 0.049 0.000 1.078 339 L CA 1.494 56.358 54.840 0.039 0.000 0.749 339 L CB -0.775 41.305 42.059 0.035 0.000 0.901 339 L HN -0.117 nan 8.230 nan 0.000 0.433 340 L N -0.340 120.917 121.223 0.056 0.000 2.046 340 L HA -0.234 4.107 4.340 0.002 0.000 0.208 340 L C 2.345 179.254 176.870 0.064 0.000 1.077 340 L CA 1.218 56.093 54.840 0.059 0.000 0.747 340 L CB -0.830 41.270 42.059 0.068 0.000 0.896 340 L HN 0.401 nan 8.230 nan 0.000 0.432 341 N N -0.601 118.137 118.700 0.063 0.000 2.120 341 N HA -0.140 4.602 4.740 0.002 0.000 0.188 341 N C 1.817 177.363 175.510 0.061 0.000 1.024 341 N CA 1.794 54.882 53.050 0.062 0.000 0.852 341 N CB -0.303 38.217 38.487 0.054 0.000 1.003 341 N HN 0.283 nan 8.380 nan 0.000 0.424 342 T N 1.802 116.388 114.554 0.054 0.000 2.746 342 T HA -0.046 4.305 4.350 0.002 0.000 0.267 342 T C 2.093 176.834 174.700 0.067 0.000 1.039 342 T CA 0.953 63.083 62.100 0.050 0.000 1.142 342 T CB -0.064 68.828 68.868 0.040 0.000 0.866 342 T HN 0.213 nan 8.240 nan 0.000 0.444 343 M N -0.006 119.643 119.600 0.082 0.000 2.117 343 M HA -0.019 4.462 4.480 0.002 0.000 0.262 343 M C 2.147 178.565 176.300 0.198 0.000 1.065 343 M CA 1.683 57.057 55.300 0.123 0.000 1.114 343 M CB -0.444 32.218 32.600 0.104 0.000 1.361 343 M HN 0.255 nan 8.290 nan 0.000 0.408 344 I N -0.553 120.117 120.570 0.166 0.000 2.296 344 I HA -0.129 4.042 4.170 0.002 0.000 0.242 344 I C 0.684 176.886 176.117 0.142 0.000 1.087 344 I CA 0.456 61.880 61.300 0.207 0.000 1.393 344 I CB -0.133 37.947 38.000 0.134 0.000 1.093 344 I HN 0.103 nan 8.210 nan 0.000 0.421 345 K N 1.874 122.327 120.400 0.088 0.000 2.473 345 K HA 0.025 4.347 4.320 0.002 0.000 0.277 345 K C 0.996 177.616 176.600 0.032 0.000 1.052 345 K CA 0.879 57.200 56.287 0.055 0.000 1.114 345 K CB -0.144 32.382 32.500 0.042 0.000 0.869 345 K HN 0.517 nan 8.250 nan 0.000 0.481 346 G N 2.908 111.720 108.800 0.019 0.000 2.175 346 G HA2 -0.344 3.617 3.960 0.002 0.000 0.265 346 G HA3 -0.344 3.617 3.960 0.002 0.000 0.265 346 G C 0.757 175.630 174.900 -0.044 0.000 0.979 346 G CA 0.807 45.902 45.100 -0.008 0.000 0.663 346 G HN 0.728 nan 8.290 nan 0.000 0.533 347 R N -2.437 118.030 120.500 -0.056 0.000 2.437 347 R HA 0.313 4.654 4.340 0.002 0.000 0.184 347 R C 1.428 177.514 176.300 -0.356 0.000 0.850 347 R CA 0.689 56.659 56.100 -0.216 0.000 1.073 347 R CB 0.345 30.517 30.300 -0.214 0.000 1.336 347 R HN 0.411 nan 8.270 nan 0.000 0.640 348 Y N 0.755 121.059 120.300 0.007 0.000 2.563 348 Y HA 0.219 4.770 4.550 0.002 0.000 0.250 348 Y C 0.343 176.247 175.900 0.008 0.000 1.126 348 Y CA -0.892 57.211 58.100 0.005 0.000 1.231 348 Y CB 0.625 39.088 38.460 0.005 0.000 1.288 348 Y HN 0.100 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.783 118.700 0.138 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.105 53.050 0.091 0.000 0.885 349 N CB 0.000 38.538 38.487 0.084 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667