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 2tsr_1_D DATA FIRST_RESID 21 DATA SEQUENCE QHGELQYLRQ VEHIMRCGFK KEDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV RIWDANGSRD FLDSLGFSAR DATA SEQUENCE QEGDLGPVYG FQWRHFGADY KDMDSDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPKD LPLMALPPCH ALCQFYVVNG ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLQPG DFVHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLRILRKVE TIDDFKVEDF QIEGYNPHPT I 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.042 176.000 0.070 0.000 1.003 21 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 21 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 22 H N 1.667 120.733 119.070 -0.006 0.000 2.790 22 H HA 0.113 4.668 4.556 -0.002 0.000 0.358 22 H C 0.911 176.256 175.328 0.028 0.000 1.103 22 H CA 1.954 57.985 56.048 -0.028 0.000 1.426 22 H CB 1.497 31.204 29.762 -0.091 0.000 1.424 22 H HN 0.914 nan 8.280 nan 0.000 0.599 23 G N 2.991 111.829 108.800 0.063 0.000 2.448 23 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 23 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 23 G C 1.342 176.576 174.900 0.556 0.000 1.135 23 G CA 0.504 45.807 45.100 0.339 0.000 0.784 23 G HN 0.754 nan 8.290 nan 0.000 0.543 24 E N -0.123 120.463 120.200 0.645 0.000 2.274 24 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 24 E C 2.328 179.139 176.600 0.351 0.000 0.996 24 E CA -0.007 56.710 56.400 0.528 0.000 0.840 24 E CB -0.139 29.698 29.700 0.228 0.000 0.772 24 E HN 0.420 nan 8.360 nan 0.000 0.491 25 L N 0.637 122.000 121.223 0.233 0.000 2.187 25 L HA -0.227 4.112 4.340 -0.002 0.000 0.213 25 L C 2.478 179.423 176.870 0.124 0.000 1.100 25 L CA 1.123 56.038 54.840 0.124 0.000 0.765 25 L CB -0.251 41.856 42.059 0.080 0.000 0.904 25 L HN 0.256 nan 8.230 nan 0.000 0.437 26 Q N -1.193 118.700 119.800 0.155 0.000 2.079 26 Q HA -0.255 4.084 4.340 -0.002 0.000 0.200 26 Q C 2.084 178.182 176.000 0.163 0.000 0.974 26 Q CA 1.918 57.773 55.803 0.086 0.000 0.840 26 Q CB -0.253 28.460 28.738 -0.042 0.000 0.898 26 Q HN 0.508 nan 8.270 nan 0.000 0.430 27 Y N 1.193 121.620 120.300 0.212 0.000 2.200 27 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 27 Y C 1.778 177.761 175.900 0.139 0.000 1.137 27 Y CA 1.224 59.462 58.100 0.230 0.000 1.163 27 Y CB -0.195 38.451 38.460 0.310 0.000 0.988 27 Y HN -0.010 nan 8.280 nan 0.000 0.518 28 L N -0.007 121.232 121.223 0.028 0.000 2.083 28 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 28 L C 2.605 179.407 176.870 -0.112 0.000 1.083 28 L CA 1.529 56.311 54.840 -0.096 0.000 0.752 28 L CB -0.493 41.584 42.059 0.030 0.000 0.899 28 L HN 0.160 nan 8.230 nan 0.000 0.433 29 R N -0.509 119.962 120.500 -0.048 0.000 2.115 29 R HA -0.122 4.217 4.340 -0.002 0.000 0.226 29 R C 2.280 178.555 176.300 -0.042 0.000 1.100 29 R CA 0.905 56.984 56.100 -0.036 0.000 0.980 29 R CB -0.161 30.125 30.300 -0.022 0.000 0.875 29 R HN 0.496 nan 8.270 nan 0.000 0.445 30 Q N 0.052 119.805 119.800 -0.077 0.000 2.119 30 Q HA -0.103 4.236 4.340 -0.002 0.000 0.201 30 Q C 2.167 178.127 176.000 -0.067 0.000 0.972 30 Q CA 1.306 57.072 55.803 -0.061 0.000 0.847 30 Q CB 0.096 28.807 28.738 -0.045 0.000 0.903 30 Q HN 0.155 nan 8.270 nan 0.000 0.433 31 V N 0.929 120.722 119.914 -0.200 0.000 2.358 31 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 31 V C 2.074 178.123 176.094 -0.076 0.000 1.047 31 V CA 1.934 64.126 62.300 -0.180 0.000 1.035 31 V CB -0.467 31.167 31.823 -0.315 0.000 0.658 31 V HN 0.376 nan 8.190 nan 0.000 0.452 32 E N -0.687 119.476 120.200 -0.062 0.000 2.077 32 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 32 E C 2.307 178.906 176.600 -0.002 0.000 0.989 32 E CA 1.254 57.637 56.400 -0.028 0.000 0.800 32 E CB -0.206 29.482 29.700 -0.021 0.000 0.746 32 E HN 0.724 nan 8.360 nan 0.000 0.452 33 H N 0.321 119.348 119.070 -0.072 0.000 2.387 33 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 33 H C 2.061 177.346 175.328 -0.071 0.000 1.090 33 H CA 1.539 57.547 56.048 -0.067 0.000 1.332 33 H CB 0.063 29.789 29.762 -0.061 0.000 1.386 33 H HN 0.231 nan 8.280 nan 0.000 0.516 34 I N 0.274 120.826 120.570 -0.031 0.000 2.439 34 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 34 I C 2.612 178.666 176.117 -0.104 0.000 1.139 34 I CA 0.708 61.966 61.300 -0.071 0.000 1.438 34 I CB -0.146 37.861 38.000 0.012 0.000 1.085 34 I HN 0.249 nan 8.210 nan 0.000 0.427 35 M N -0.313 119.240 119.600 -0.078 0.000 2.254 35 M HA -0.142 4.337 4.480 -0.002 0.000 0.265 35 M C 2.438 178.677 176.300 -0.103 0.000 1.066 35 M CA 1.547 56.807 55.300 -0.067 0.000 1.123 35 M CB -0.247 32.329 32.600 -0.041 0.000 1.388 35 M HN 0.130 nan 8.290 nan 0.000 0.425 36 R N -0.489 119.926 120.500 -0.141 0.000 2.064 36 R HA 0.011 4.350 4.340 -0.002 0.000 0.221 36 R C 1.405 177.559 176.300 -0.242 0.000 1.136 36 R CA 1.175 57.179 56.100 -0.160 0.000 0.980 36 R CB 0.119 30.339 30.300 -0.133 0.000 0.876 36 R HN 0.349 nan 8.270 nan 0.000 0.437 37 C N 0.868 119.939 119.300 -0.382 0.000 2.884 37 C HA 0.433 4.892 4.460 -0.002 0.000 0.287 37 C C 0.920 175.563 174.990 -0.578 0.000 1.310 37 C CA -0.829 57.895 59.018 -0.489 0.000 1.725 37 C CB -0.269 27.115 27.740 -0.594 0.000 2.060 37 C HN 0.523 nan 8.230 nan 0.000 0.618 38 G N -0.008 108.539 108.800 -0.421 0.000 2.539 38 G HA2 0.507 4.466 3.960 -0.002 0.000 0.258 38 G HA3 0.507 4.466 3.960 -0.002 0.000 0.258 38 G C -0.809 173.863 174.900 -0.379 0.000 1.202 38 G CA -0.010 44.889 45.100 -0.334 0.000 0.851 38 G HN 0.249 nan 8.290 nan 0.000 0.556 39 F N 0.395 120.330 119.950 -0.025 0.000 2.421 39 F HA 0.366 4.892 4.527 -0.002 0.000 0.337 39 F C 0.857 176.642 175.800 -0.026 0.000 1.105 39 F CA -0.862 57.123 58.000 -0.024 0.000 1.049 39 F CB 1.823 40.812 39.000 -0.018 0.000 1.139 39 F HN 0.142 nan 8.300 nan 0.000 0.479 40 K N 4.721 125.218 120.400 0.161 0.000 2.378 40 K HA 0.162 4.481 4.320 -0.002 0.000 0.288 40 K C -0.640 175.996 176.600 0.060 0.000 1.057 40 K CA 0.144 56.475 56.287 0.073 0.000 0.971 40 K CB 0.429 32.958 32.500 0.049 0.000 0.975 40 K HN 0.782 nan 8.250 nan 0.000 0.475 41 K N 3.107 123.519 120.400 0.020 0.000 2.443 41 K HA 0.243 4.562 4.320 -0.002 0.000 0.251 41 K C -0.676 175.898 176.600 -0.042 0.000 0.972 41 K CA -0.738 55.542 56.287 -0.012 0.000 0.833 41 K CB 1.302 33.791 32.500 -0.018 0.000 1.317 41 K HN 0.452 nan 8.250 nan 0.000 0.441 42 E N 1.294 121.468 120.200 -0.043 0.000 2.254 42 E HA 0.210 4.559 4.350 -0.002 0.000 0.261 42 E C -0.575 175.991 176.600 -0.057 0.000 1.051 42 E CA -0.340 56.037 56.400 -0.039 0.000 0.902 42 E CB 1.271 30.958 29.700 -0.021 0.000 1.168 42 E HN 0.764 nan 8.360 nan 0.000 0.423 43 D N -1.218 119.161 120.400 -0.036 0.000 2.812 43 D HA 0.126 4.765 4.640 -0.002 0.000 0.318 43 D C 0.769 177.080 176.300 0.019 0.000 1.234 43 D CA -0.677 53.304 54.000 -0.032 0.000 0.989 43 D CB 1.062 41.819 40.800 -0.071 0.000 1.442 43 D HN 0.358 nan 8.370 nan 0.000 0.537 44 R N -0.512 120.014 120.500 0.043 0.000 2.081 44 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 44 R C 1.898 178.248 176.300 0.082 0.000 1.131 44 R CA 2.517 58.657 56.100 0.066 0.000 0.960 44 R CB -0.644 29.712 30.300 0.092 0.000 0.856 44 R HN 0.645 nan 8.270 nan 0.000 0.436 45 T N -3.232 111.390 114.554 0.114 0.000 3.085 45 T HA 0.115 4.464 4.350 -0.002 0.000 0.263 45 T C 1.308 176.063 174.700 0.092 0.000 1.127 45 T CA 0.648 62.819 62.100 0.118 0.000 1.103 45 T CB 0.051 69.011 68.868 0.154 0.000 0.921 45 T HN 0.478 nan 8.240 nan 0.000 0.510 46 G N 0.685 109.531 108.800 0.077 0.000 2.198 46 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.260 46 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.260 46 G C 0.671 175.608 174.900 0.062 0.000 1.025 46 G CA 0.651 45.782 45.100 0.053 0.000 0.769 46 G HN 0.577 nan 8.290 nan 0.000 0.507 47 T N -0.486 114.128 114.554 0.100 0.000 3.009 47 T HA 0.449 4.798 4.350 -0.002 0.000 0.258 47 T C 1.502 176.252 174.700 0.084 0.000 1.063 47 T CA 1.389 63.557 62.100 0.113 0.000 1.139 47 T CB 0.262 69.248 68.868 0.195 0.000 0.890 47 T HN 2.158 nan 8.240 nan 0.000 0.471 48 G N 1.905 110.731 108.800 0.043 0.000 3.355 48 G HA2 0.179 4.138 3.960 -0.002 0.000 0.686 48 G HA3 0.179 4.138 3.960 -0.002 0.000 0.686 48 G C -0.277 174.580 174.900 -0.071 0.000 1.097 48 G CA -0.573 44.521 45.100 -0.009 0.000 0.881 48 G HN 0.686 nan 8.290 nan 0.000 0.550 49 T N -0.509 113.966 114.554 -0.131 0.000 2.865 49 T HA 0.821 5.170 4.350 -0.002 0.000 0.294 49 T C -0.236 174.427 174.700 -0.062 0.000 1.119 49 T CA -1.068 60.924 62.100 -0.180 0.000 1.007 49 T CB 2.204 70.850 68.868 -0.370 0.000 1.225 49 T HN 0.968 nan 8.240 nan 0.000 0.515 50 L N 1.752 122.961 121.223 -0.023 0.000 2.313 50 L HA 0.704 5.043 4.340 -0.002 0.000 0.283 50 L C 0.014 176.917 176.870 0.054 0.000 1.013 50 L CA -0.636 54.212 54.840 0.014 0.000 0.816 50 L CB 1.775 43.836 42.059 0.003 0.000 1.236 50 L HN 0.870 nan 8.230 nan 0.000 0.419 51 S N 2.422 118.174 115.700 0.087 0.000 2.599 51 S HA 0.861 5.330 4.470 -0.002 0.000 0.287 51 S C -1.141 173.565 174.600 0.177 0.000 1.105 51 S CA -0.469 57.817 58.200 0.144 0.000 0.899 51 S CB 2.114 65.395 63.200 0.135 0.000 1.100 51 S HN 0.251 nan 8.310 nan 0.000 0.482 52 V N 2.968 123.005 119.914 0.204 0.000 2.888 52 V HA 0.588 4.707 4.120 -0.002 0.000 0.309 52 V C -1.574 174.693 176.094 0.289 0.000 1.114 52 V CA -0.727 61.713 62.300 0.233 0.000 0.940 52 V CB 1.983 33.919 31.823 0.189 0.000 1.021 52 V HN 0.852 nan 8.190 nan 0.000 0.426 53 F N 3.061 123.081 119.950 0.115 0.000 2.427 53 F HA 0.777 5.303 4.527 -0.002 0.000 0.348 53 F C 0.433 176.263 175.800 0.051 0.000 1.125 53 F CA 0.142 58.186 58.000 0.074 0.000 0.989 53 F CB 1.464 40.506 39.000 0.070 0.000 1.165 53 F HN 0.852 nan 8.300 nan 0.000 0.442 54 G N 6.913 115.400 108.800 -0.522 0.000 3.081 54 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.603 54 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.603 54 G C -1.214 173.549 174.900 -0.228 0.000 1.106 54 G CA -0.392 44.441 45.100 -0.446 0.000 1.001 54 G HN 0.696 nan 8.290 nan 0.000 0.445 55 M N 0.985 120.439 119.600 -0.242 0.000 2.593 55 M HA 0.707 5.186 4.480 -0.002 0.000 0.290 55 M C -0.341 175.824 176.300 -0.226 0.000 1.244 55 M CA -0.838 54.344 55.300 -0.198 0.000 0.857 55 M CB 2.909 35.414 32.600 -0.160 0.000 1.738 55 M HN 0.553 nan 8.290 nan 0.000 0.461 56 Q N 1.169 120.853 119.800 -0.192 0.000 2.313 56 Q HA 0.762 5.101 4.340 -0.002 0.000 0.260 56 Q C -2.294 173.606 176.000 -0.167 0.000 0.972 56 Q CA -0.452 55.235 55.803 -0.193 0.000 0.886 56 Q CB 2.605 31.240 28.738 -0.172 0.000 1.373 56 Q HN 0.887 nan 8.270 nan 0.000 0.416 57 A N 3.473 126.197 122.820 -0.161 0.000 2.423 57 A HA 0.853 5.172 4.320 -0.002 0.000 0.304 57 A C -1.446 175.961 177.584 -0.295 0.000 1.104 57 A CA -0.728 51.175 52.037 -0.222 0.000 0.757 57 A CB 1.927 20.817 19.000 -0.185 0.000 1.313 57 A HN 0.710 nan 8.150 nan 0.000 0.423 58 R N 1.256 121.518 120.500 -0.397 0.000 2.451 58 R HA 0.538 4.877 4.340 -0.002 0.000 0.307 58 R C -2.099 174.004 176.300 -0.329 0.000 0.965 58 R CA -0.300 55.631 56.100 -0.282 0.000 0.865 58 R CB 0.850 31.050 30.300 -0.166 0.000 1.174 58 R HN 0.712 nan 8.270 nan 0.000 0.455 59 Y N 1.562 121.905 120.300 0.072 0.000 2.331 59 Y HA 0.257 4.806 4.550 -0.002 0.000 0.338 59 Y C 0.629 176.597 175.900 0.114 0.000 0.992 59 Y CA -0.400 57.777 58.100 0.129 0.000 1.121 59 Y CB 2.173 40.738 38.460 0.175 0.000 1.184 59 Y HN 0.458 nan 8.280 nan 0.000 0.469 60 S N 3.449 119.283 115.700 0.223 0.000 2.548 60 S HA 0.299 4.768 4.470 -0.002 0.000 0.277 60 S C 0.425 175.122 174.600 0.163 0.000 1.315 60 S CA -0.386 57.910 58.200 0.160 0.000 1.050 60 S CB 0.236 63.507 63.200 0.119 0.000 0.918 60 S HN 0.765 nan 8.310 nan 0.000 0.497 61 L N 4.450 125.760 121.223 0.145 0.000 2.808 61 L HA 0.322 4.661 4.340 -0.002 0.000 0.246 61 L C 0.603 177.559 176.870 0.143 0.000 1.153 61 L CA -0.112 54.829 54.840 0.169 0.000 0.956 61 L CB 0.040 42.178 42.059 0.133 0.000 1.270 61 L HN 0.472 nan 8.230 nan 0.000 0.528 62 R N 1.540 122.106 120.500 0.110 0.000 2.291 62 R HA 0.048 4.387 4.340 -0.002 0.000 0.333 62 R C -0.177 176.195 176.300 0.120 0.000 1.082 62 R CA -0.166 55.988 56.100 0.090 0.000 0.948 62 R CB 0.008 30.349 30.300 0.068 0.000 1.009 62 R HN 0.077 nan 8.270 nan 0.000 0.460 63 D N 2.465 122.953 120.400 0.147 0.000 2.772 63 D HA -0.179 4.460 4.640 -0.002 0.000 0.233 63 D C -0.861 175.532 176.300 0.155 0.000 1.143 63 D CA 1.778 55.867 54.000 0.148 0.000 0.700 63 D CB -0.427 40.432 40.800 0.098 0.000 1.076 63 D HN 0.854 nan 8.370 nan 0.000 0.430 64 E N -1.125 119.199 120.200 0.206 0.000 2.431 64 E HA 0.369 4.718 4.350 -0.002 0.000 0.287 64 E C -1.501 175.195 176.600 0.160 0.000 1.032 64 E CA -0.933 55.571 56.400 0.173 0.000 0.839 64 E CB 0.598 30.407 29.700 0.182 0.000 1.218 64 E HN -0.034 nan 8.360 nan 0.000 0.424 65 F N 3.742 123.582 119.950 -0.184 0.000 2.444 65 F HA 0.454 4.980 4.527 -0.002 0.000 0.342 65 F C -2.146 173.222 175.800 -0.719 0.000 1.121 65 F CA -2.621 55.139 58.000 -0.400 0.000 0.997 65 F CB 1.921 40.583 39.000 -0.563 0.000 1.130 65 F HN 0.247 nan 8.300 nan 0.000 0.454 66 P HA 0.044 nan 4.420 nan 0.000 0.235 66 P C -0.754 175.799 177.300 -1.246 0.000 1.765 66 P CA 0.101 62.183 63.100 -1.698 0.000 1.034 66 P CB 0.146 31.183 31.700 -1.105 0.000 1.984 67 L N 3.511 124.203 121.223 -0.885 0.000 2.283 67 L HA 0.271 4.610 4.340 -0.002 0.000 0.281 67 L C -0.025 176.873 176.870 0.045 0.000 1.033 67 L CA -1.022 53.576 54.840 -0.403 0.000 0.848 67 L CB 0.410 42.176 42.059 -0.488 0.000 1.226 67 L HN -0.013 nan 8.230 nan 0.000 0.429 68 L N 3.578 124.877 121.223 0.126 0.000 2.628 68 L HA -0.055 4.284 4.340 -0.002 0.000 0.292 68 L C 1.678 178.808 176.870 0.432 0.000 1.250 68 L CA 1.435 56.479 54.840 0.340 0.000 0.892 68 L CB 0.446 42.543 42.059 0.064 0.000 1.138 68 L HN 0.862 nan 8.230 nan 0.000 0.502 69 T N -4.032 110.739 114.554 0.361 0.000 2.990 69 T HA -0.024 4.325 4.350 -0.002 0.000 0.250 69 T C 1.354 176.193 174.700 0.231 0.000 1.041 69 T CA 0.443 62.697 62.100 0.255 0.000 1.010 69 T CB -0.221 68.764 68.868 0.194 0.000 1.003 69 T HN 0.675 nan 8.240 nan 0.000 0.499 70 T N -0.715 113.937 114.554 0.164 0.000 3.118 70 T HA 0.207 4.556 4.350 -0.002 0.000 0.260 70 T C 0.425 175.174 174.700 0.083 0.000 1.139 70 T CA 0.126 62.267 62.100 0.068 0.000 1.085 70 T CB -0.221 68.650 68.868 0.006 0.000 0.934 70 T HN 0.563 nan 8.240 nan 0.000 0.518 71 K N 0.422 120.896 120.400 0.123 0.000 2.569 71 K HA 0.329 4.648 4.320 -0.002 0.000 0.259 71 K C -1.275 175.401 176.600 0.126 0.000 0.932 71 K CA -0.810 55.539 56.287 0.103 0.000 0.833 71 K CB 1.948 34.499 32.500 0.085 0.000 1.340 71 K HN 0.055 nan 8.250 nan 0.000 0.429 72 R N 3.184 123.747 120.500 0.105 0.000 2.442 72 R HA 0.211 4.550 4.340 -0.002 0.000 0.291 72 R C -0.845 175.593 176.300 0.229 0.000 1.069 72 R CA -0.261 55.934 56.100 0.159 0.000 1.022 72 R CB 0.653 31.007 30.300 0.090 0.000 0.976 72 R HN 0.330 nan 8.270 nan 0.000 0.443 73 V N 5.743 125.866 119.914 0.348 0.000 2.539 73 V HA 0.152 4.271 4.120 -0.002 0.000 0.292 73 V C 0.102 176.438 176.094 0.403 0.000 1.045 73 V CA -0.644 61.843 62.300 0.311 0.000 0.945 73 V CB 1.260 33.207 31.823 0.206 0.000 0.993 73 V HN 0.629 nan 8.190 nan 0.000 0.464 74 F N 5.250 125.332 119.950 0.221 0.000 2.685 74 F HA 0.097 4.623 4.527 -0.002 0.000 0.349 74 F C 1.054 176.929 175.800 0.126 0.000 1.294 74 F CA -1.076 57.038 58.000 0.190 0.000 1.201 74 F CB -0.429 38.690 39.000 0.199 0.000 1.615 74 F HN 0.811 nan 8.300 nan 0.000 0.674 75 W N 4.761 126.027 121.300 -0.056 0.000 2.318 75 W HA -0.286 4.373 4.660 -0.002 0.000 0.313 75 W C 1.808 178.054 176.519 -0.455 0.000 1.221 75 W CA 1.804 58.971 57.345 -0.296 0.000 1.266 75 W CB -0.085 29.228 29.460 -0.246 0.000 1.150 75 W HN 0.451 nan 8.180 nan 0.000 0.496 76 K N 0.470 120.494 120.400 -0.627 0.000 2.211 76 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 76 K C 2.126 178.107 176.600 -1.032 0.000 1.047 76 K CA 1.792 57.597 56.287 -0.802 0.000 0.935 76 K CB -0.711 31.523 32.500 -0.443 0.000 0.728 76 K HN 0.227 nan 8.250 nan 0.000 0.452 77 G N 0.696 108.631 108.800 -1.442 0.000 2.394 77 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.215 77 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.215 77 G C 1.439 176.002 174.900 -0.562 0.000 1.165 77 G CA 0.749 45.240 45.100 -1.014 0.000 0.784 77 G HN 0.298 nan 8.290 nan 0.000 0.535 78 V N -0.045 119.334 119.914 -0.892 0.000 2.427 78 V HA -0.014 4.105 4.120 -0.002 0.000 0.248 78 V C 2.473 178.044 176.094 -0.872 0.000 1.051 78 V CA 1.830 63.492 62.300 -1.062 0.000 1.048 78 V CB -0.249 30.844 31.823 -1.217 0.000 0.666 78 V HN 0.195 nan 8.190 nan 0.000 0.456 79 L N 0.777 121.335 121.223 -1.109 0.000 2.027 79 L HA 0.000 4.339 4.340 -0.002 0.000 0.206 79 L C 2.636 179.115 176.870 -0.652 0.000 1.074 79 L CA 2.154 56.356 54.840 -1.063 0.000 0.745 79 L CB -1.042 40.186 42.059 -1.384 0.000 0.898 79 L HN 0.359 nan 8.230 nan 0.000 0.433 80 E N -0.483 119.379 120.200 -0.563 0.000 2.152 80 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 80 E C 2.003 178.426 176.600 -0.296 0.000 0.983 80 E CA 0.930 57.111 56.400 -0.364 0.000 0.818 80 E CB -0.025 29.470 29.700 -0.342 0.000 0.758 80 E HN 0.642 nan 8.360 nan 0.000 0.467 81 E N 0.549 120.532 120.200 -0.363 0.000 2.107 81 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 81 E C 2.116 178.386 176.600 -0.550 0.000 0.982 81 E CA 0.373 56.561 56.400 -0.353 0.000 0.809 81 E CB 0.094 29.638 29.700 -0.261 0.000 0.756 81 E HN 0.062 nan 8.360 nan 0.000 0.459 82 L N 1.018 121.955 121.223 -0.476 0.000 2.056 82 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 82 L C 2.165 178.980 176.870 -0.091 0.000 1.078 82 L CA 1.368 56.017 54.840 -0.318 0.000 0.749 82 L CB -0.379 41.525 42.059 -0.260 0.000 0.901 82 L HN 0.177 nan 8.230 nan 0.000 0.433 83 L N -2.099 119.066 121.223 -0.097 0.000 2.265 83 L HA -0.215 4.124 4.340 -0.002 0.000 0.215 83 L C 2.207 179.162 176.870 0.141 0.000 1.117 83 L CA 1.081 55.943 54.840 0.037 0.000 0.782 83 L CB -0.575 41.488 42.059 0.007 0.000 0.914 83 L HN 0.522 nan 8.230 nan 0.000 0.441 84 W N -0.174 121.055 121.300 -0.118 0.000 2.523 84 W HA -0.084 4.576 4.660 -0.001 0.000 0.278 84 W C 2.062 178.627 176.519 0.076 0.000 1.236 84 W CA 0.625 57.941 57.345 -0.049 0.000 1.306 84 W CB -0.044 29.344 29.460 -0.121 0.000 1.101 84 W HN -0.041 nan 8.180 nan 0.000 0.577 85 F N 0.633 120.555 119.950 -0.046 0.000 2.128 85 F HA -0.072 4.454 4.527 -0.001 0.000 0.295 85 F C 2.236 177.968 175.800 -0.113 0.000 1.100 85 F CA 1.035 58.831 58.000 -0.340 0.000 1.260 85 F CB -1.393 37.262 39.000 -0.575 0.000 1.009 85 F HN -0.196 nan 8.300 nan 0.000 0.476 86 I N -0.259 120.490 120.570 0.299 0.000 2.361 86 I HA -0.300 3.869 4.170 -0.002 0.000 0.251 86 I C 2.322 178.549 176.117 0.182 0.000 1.133 86 I CA 1.274 62.755 61.300 0.301 0.000 1.413 86 I CB -0.440 37.727 38.000 0.279 0.000 1.073 86 I HN 0.073 nan 8.210 nan 0.000 0.424 87 K N 0.670 121.149 120.400 0.132 0.000 2.362 87 K HA -0.055 4.264 4.320 -0.002 0.000 0.200 87 K C 1.339 177.983 176.600 0.073 0.000 1.046 87 K CA 0.871 57.221 56.287 0.105 0.000 0.952 87 K CB -0.009 32.561 32.500 0.117 0.000 0.753 87 K HN 0.479 nan 8.250 nan 0.000 0.466 88 G N 0.873 109.683 108.800 0.017 0.000 2.143 88 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.249 88 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.249 88 G C 0.037 174.938 174.900 0.000 0.000 0.981 88 G CA 0.518 45.629 45.100 0.018 0.000 0.665 88 G HN 0.357 nan 8.290 nan 0.000 0.528 89 S N -0.182 115.410 115.700 -0.179 0.000 2.584 89 S HA 0.608 5.077 4.470 -0.002 0.000 0.273 89 S C 1.399 175.737 174.600 -0.436 0.000 1.311 89 S CA 1.068 59.146 58.200 -0.203 0.000 1.034 89 S CB 0.967 64.093 63.200 -0.124 0.000 0.939 89 S HN 1.179 nan 8.310 nan 0.000 0.513 90 T N 0.715 115.214 114.554 -0.092 0.000 3.231 90 T HA 0.272 4.621 4.350 -0.002 0.000 0.292 90 T C -0.140 174.677 174.700 0.195 0.000 1.001 90 T CA -0.600 61.464 62.100 -0.060 0.000 0.920 90 T CB -0.402 68.460 68.868 -0.009 0.000 1.140 90 T HN 0.443 nan 8.240 nan 0.000 0.525 91 N N 1.336 120.246 118.700 0.348 0.000 2.426 91 N HA 0.618 5.357 4.740 -0.002 0.000 0.257 91 N C 1.119 176.944 175.510 0.524 0.000 1.002 91 N CA -0.149 53.124 53.050 0.373 0.000 0.942 91 N CB 1.457 40.116 38.487 0.286 0.000 1.112 91 N HN 0.228 nan 8.380 nan 0.000 0.499 92 A N 4.342 127.369 122.820 0.344 0.000 1.968 92 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 92 A C 1.873 179.490 177.584 0.054 0.000 1.169 92 A CA 1.151 53.299 52.037 0.185 0.000 0.638 92 A CB -0.224 18.878 19.000 0.169 0.000 0.812 92 A HN 0.757 nan 8.150 nan 0.000 0.446 93 K N -0.506 119.951 120.400 0.095 0.000 2.209 93 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 93 K C 1.908 178.528 176.600 0.034 0.000 1.048 93 K CA 1.507 57.825 56.287 0.053 0.000 0.940 93 K CB -0.072 32.470 32.500 0.069 0.000 0.729 93 K HN 0.628 nan 8.250 nan 0.000 0.451 94 E N 0.337 120.589 120.200 0.086 0.000 2.150 94 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 94 E C 1.667 178.229 176.600 -0.063 0.000 0.985 94 E CA 0.538 56.992 56.400 0.091 0.000 0.814 94 E CB 0.167 30.030 29.700 0.271 0.000 0.752 94 E HN 0.078 nan 8.360 nan 0.000 0.466 95 L N -0.387 120.662 121.223 -0.290 0.000 2.249 95 L HA 0.050 4.389 4.340 -0.002 0.000 0.207 95 L C 2.153 178.861 176.870 -0.269 0.000 1.090 95 L CA 1.233 55.767 54.840 -0.509 0.000 0.802 95 L CB -0.320 41.090 42.059 -1.080 0.000 0.947 95 L HN -0.023 nan 8.230 nan 0.000 0.453 96 S N -0.917 114.679 115.700 -0.173 0.000 2.383 96 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 96 S C 2.180 176.742 174.600 -0.063 0.000 1.026 96 S CA 1.445 59.587 58.200 -0.096 0.000 0.981 96 S CB -0.425 62.745 63.200 -0.051 0.000 0.818 96 S HN 0.749 nan 8.310 nan 0.000 0.472 97 S N -0.114 115.556 115.700 -0.049 0.000 2.469 97 S HA 0.063 4.532 4.470 -0.002 0.000 0.238 97 S C 1.505 176.085 174.600 -0.034 0.000 0.998 97 S CA 0.796 58.980 58.200 -0.026 0.000 0.957 97 S CB -0.319 62.877 63.200 -0.006 0.000 0.764 97 S HN 0.358 nan 8.310 nan 0.000 0.514 98 K N 0.747 121.109 120.400 -0.062 0.000 2.404 98 K HA 0.362 4.681 4.320 -0.002 0.000 0.194 98 K C 1.211 177.777 176.600 -0.057 0.000 1.023 98 K CA 0.554 56.801 56.287 -0.067 0.000 1.094 98 K CB -0.038 32.398 32.500 -0.105 0.000 0.841 98 K HN 0.523 nan 8.250 nan 0.000 0.523 99 G N -0.288 108.488 108.800 -0.040 0.000 2.159 99 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.227 99 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.227 99 G C -0.351 174.574 174.900 0.042 0.000 0.986 99 G CA 0.019 45.120 45.100 0.002 0.000 0.651 99 G HN 0.074 nan 8.290 nan 0.000 0.523 100 V N 0.659 120.557 119.914 -0.027 0.000 2.293 100 V HA 0.511 4.630 4.120 -0.002 0.000 0.275 100 V C 1.073 177.123 176.094 -0.073 0.000 1.021 100 V CA -0.558 61.737 62.300 -0.008 0.000 0.815 100 V CB 1.242 32.973 31.823 -0.153 0.000 1.025 100 V HN 0.222 nan 8.190 nan 0.000 0.448 101 R N 3.079 123.552 120.500 -0.045 0.000 2.356 101 R HA 0.290 4.629 4.340 -0.002 0.000 0.234 101 R C 1.787 177.997 176.300 -0.150 0.000 0.929 101 R CA 0.067 56.114 56.100 -0.088 0.000 1.084 101 R CB -0.360 29.896 30.300 -0.074 0.000 1.105 101 R HN 0.905 nan 8.270 nan 0.000 0.515 102 I N -3.516 116.906 120.570 -0.248 0.000 2.850 102 I HA -0.085 4.084 4.170 -0.002 0.000 0.266 102 I C 0.533 176.305 176.117 -0.575 0.000 1.257 102 I CA 1.339 62.347 61.300 -0.486 0.000 1.465 102 I CB -0.090 37.470 38.000 -0.734 0.000 1.091 102 I HN 0.128 nan 8.210 nan 0.000 0.467 103 W N 0.606 121.829 121.300 -0.129 0.000 2.714 103 W HA 0.228 4.887 4.660 -0.001 0.000 0.353 103 W C 1.332 177.800 176.519 -0.086 0.000 0.999 103 W CA -0.723 56.569 57.345 -0.089 0.000 1.629 103 W CB 0.297 29.723 29.460 -0.057 0.000 1.106 103 W HN -0.001 nan 8.180 nan 0.000 0.545 104 D N 1.092 121.543 120.400 0.085 0.000 2.149 104 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 104 D C 2.292 178.604 176.300 0.020 0.000 0.990 104 D CA 1.878 55.903 54.000 0.042 0.000 0.839 104 D CB -0.367 40.431 40.800 -0.003 0.000 0.948 104 D HN 0.100 nan 8.370 nan 0.000 0.460 105 A N 0.356 123.159 122.820 -0.028 0.000 1.969 105 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 105 A C 1.767 179.192 177.584 -0.265 0.000 1.169 105 A CA 1.363 53.337 52.037 -0.105 0.000 0.635 105 A CB -0.441 18.479 19.000 -0.134 0.000 0.810 105 A HN 0.169 nan 8.150 nan 0.000 0.445 106 N N -0.567 118.004 118.700 -0.215 0.000 2.463 106 N HA 0.106 4.845 4.740 -0.002 0.000 0.181 106 N C 1.347 176.877 175.510 0.034 0.000 1.078 106 N CA 0.936 53.772 53.050 -0.357 0.000 0.902 106 N CB 0.056 38.503 38.487 -0.066 0.000 0.970 106 N HN 0.423 nan 8.380 nan 0.000 0.451 107 G N -0.570 108.283 108.800 0.089 0.000 3.159 107 G HA2 0.028 3.987 3.960 -0.002 0.000 0.232 107 G HA3 0.028 3.987 3.960 -0.002 0.000 0.232 107 G C 0.174 175.164 174.900 0.149 0.000 1.116 107 G CA -0.256 44.931 45.100 0.145 0.000 0.767 107 G HN 0.296 nan 8.290 nan 0.000 0.547 108 S N -0.145 115.639 115.700 0.139 0.000 2.576 108 S HA 0.214 4.683 4.470 -0.002 0.000 0.272 108 S C 1.386 176.088 174.600 0.170 0.000 1.352 108 S CA -0.287 57.994 58.200 0.134 0.000 1.021 108 S CB 1.906 65.172 63.200 0.110 0.000 0.887 108 S HN 0.182 nan 8.310 nan 0.000 0.542 109 R N 1.001 121.577 120.500 0.125 0.000 2.091 109 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 109 R C 1.491 177.864 176.300 0.122 0.000 1.136 109 R CA 2.225 58.393 56.100 0.114 0.000 0.959 109 R CB -0.771 29.577 30.300 0.080 0.000 0.856 109 R HN 0.824 nan 8.270 nan 0.000 0.437 110 D N -0.868 119.609 120.400 0.128 0.000 2.117 110 D HA -0.175 4.464 4.640 -0.002 0.000 0.198 110 D C 1.644 178.037 176.300 0.155 0.000 0.982 110 D CA 1.204 55.276 54.000 0.120 0.000 0.828 110 D CB -0.227 40.641 40.800 0.113 0.000 0.967 110 D HN 0.212 nan 8.370 nan 0.000 0.464 111 F N 1.591 121.578 119.950 0.062 0.000 2.186 111 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 111 F C 2.267 178.124 175.800 0.095 0.000 1.090 111 F CA 0.845 58.889 58.000 0.074 0.000 1.307 111 F CB -0.171 38.884 39.000 0.091 0.000 1.019 111 F HN -0.145 nan 8.300 nan 0.000 0.489 112 L N -0.489 120.876 121.223 0.237 0.000 2.093 112 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 112 L C 2.019 178.931 176.870 0.070 0.000 1.085 112 L CA 1.202 56.177 54.840 0.226 0.000 0.755 112 L CB -0.708 41.512 42.059 0.269 0.000 0.904 112 L HN 0.069 nan 8.230 nan 0.000 0.435 113 D N -0.346 120.073 120.400 0.031 0.000 2.149 113 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 113 D C 2.236 178.469 176.300 -0.112 0.000 0.972 113 D CA 1.637 55.621 54.000 -0.028 0.000 0.835 113 D CB 0.044 40.846 40.800 0.003 0.000 0.966 113 D HN 0.314 nan 8.370 nan 0.000 0.476 114 S N -0.342 115.275 115.700 -0.138 0.000 2.603 114 S HA 0.036 4.505 4.470 -0.002 0.000 0.229 114 S C 1.762 176.184 174.600 -0.297 0.000 0.972 114 S CA 0.217 58.302 58.200 -0.192 0.000 0.935 114 S CB -0.140 62.954 63.200 -0.177 0.000 0.769 114 S HN 0.205 nan 8.310 nan 0.000 0.536 115 L N -0.380 120.620 121.223 -0.372 0.000 2.749 115 L HA 0.429 4.768 4.340 -0.002 0.000 0.242 115 L C 1.775 178.215 176.870 -0.717 0.000 1.103 115 L CA 0.459 54.988 54.840 -0.518 0.000 0.906 115 L CB 0.376 42.126 42.059 -0.516 0.000 1.228 115 L HN 0.539 nan 8.230 nan 0.000 0.517 116 G N -0.155 108.309 108.800 -0.560 0.000 2.192 116 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.193 116 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.193 116 G C -0.001 174.662 174.900 -0.394 0.000 0.999 116 G CA -0.561 44.252 45.100 -0.477 0.000 0.659 116 G HN 0.094 nan 8.290 nan 0.000 0.503 117 F N 2.819 122.746 119.950 -0.037 0.000 2.605 117 F HA 0.569 5.095 4.527 -0.002 0.000 0.352 117 F C 1.521 177.320 175.800 -0.002 0.000 1.236 117 F CA 0.024 58.016 58.000 -0.014 0.000 1.267 117 F CB 0.734 39.732 39.000 -0.004 0.000 1.632 117 F HN 0.015 nan 8.300 nan 0.000 0.639 118 S N 0.949 116.717 115.700 0.113 0.000 2.406 118 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 118 S C 2.284 176.931 174.600 0.077 0.000 1.030 118 S CA 0.816 59.060 58.200 0.073 0.000 0.958 118 S CB 0.014 63.231 63.200 0.029 0.000 0.811 118 S HN 0.603 nan 8.310 nan 0.000 0.489 119 A N 1.339 124.208 122.820 0.082 0.000 2.066 119 A HA 0.103 4.422 4.320 -0.002 0.000 0.218 119 A C 1.251 178.873 177.584 0.063 0.000 1.157 119 A CA 0.531 52.604 52.037 0.061 0.000 0.670 119 A CB -0.187 18.844 19.000 0.051 0.000 0.804 119 A HN 0.310 nan 8.150 nan 0.000 0.453 120 R N 0.798 121.355 120.500 0.094 0.000 2.543 120 R HA 0.239 4.578 4.340 -0.002 0.000 0.277 120 R C 0.362 176.707 176.300 0.074 0.000 1.074 120 R CA 0.056 56.201 56.100 0.076 0.000 1.076 120 R CB 0.406 30.756 30.300 0.085 0.000 0.993 120 R HN 0.715 nan 8.270 nan 0.000 0.459 121 Q N 1.432 121.266 119.800 0.057 0.000 2.212 121 Q HA 0.204 4.543 4.340 -0.002 0.000 0.238 121 Q C -0.717 175.327 176.000 0.073 0.000 0.955 121 Q CA -0.845 54.994 55.803 0.059 0.000 0.906 121 Q CB 0.898 29.662 28.738 0.044 0.000 1.215 121 Q HN 0.483 nan 8.270 nan 0.000 0.478 122 E N -0.597 119.647 120.200 0.073 0.000 2.529 122 E HA 0.093 4.442 4.350 -0.002 0.000 0.259 122 E C 0.370 177.022 176.600 0.088 0.000 0.966 122 E CA 1.426 57.876 56.400 0.083 0.000 0.937 122 E CB -0.167 29.575 29.700 0.071 0.000 0.923 122 E HN 0.875 nan 8.360 nan 0.000 0.468 123 G N 4.240 113.102 108.800 0.103 0.000 2.254 123 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.225 123 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.225 123 G C 0.086 175.064 174.900 0.130 0.000 1.003 123 G CA 0.048 45.219 45.100 0.118 0.000 0.622 123 G HN 0.664 nan 8.290 nan 0.000 0.507 124 D N 1.312 121.774 120.400 0.102 0.000 2.348 124 D HA 0.346 4.985 4.640 -0.002 0.000 0.259 124 D C 1.780 178.095 176.300 0.026 0.000 1.296 124 D CA -0.091 53.957 54.000 0.080 0.000 0.931 124 D CB 0.226 41.062 40.800 0.059 0.000 1.067 124 D HN 0.322 nan 8.370 nan 0.000 0.503 125 L N 2.905 124.134 121.223 0.009 0.000 2.492 125 L HA 0.198 4.537 4.340 -0.002 0.000 0.223 125 L C 1.545 178.263 176.870 -0.254 0.000 1.132 125 L CA 0.321 55.116 54.840 -0.076 0.000 0.850 125 L CB -0.502 41.519 42.059 -0.063 0.000 0.966 125 L HN 0.616 nan 8.230 nan 0.000 0.454 126 G N 0.733 109.328 108.800 -0.342 0.000 2.660 126 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.247 126 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.247 126 G C -2.569 171.666 174.900 -1.108 0.000 1.328 126 G CA -0.531 44.132 45.100 -0.729 0.000 0.884 126 G HN -0.010 nan 8.290 nan 0.000 0.531 127 P HA 0.312 nan 4.420 nan 0.000 0.231 127 P C 0.967 177.918 177.300 -0.583 0.000 1.756 127 P CA 0.640 63.011 63.100 -1.216 0.000 0.990 127 P CB -0.428 30.587 31.700 -1.142 0.000 1.973 128 V N -1.388 118.223 119.914 -0.505 0.000 3.709 128 V HA 0.130 4.249 4.120 -0.002 0.000 0.276 128 V C 1.607 177.447 176.094 -0.424 0.000 0.967 128 V CA -0.333 61.678 62.300 -0.481 0.000 0.944 128 V CB -0.977 30.570 31.823 -0.460 0.000 1.243 128 V HN 0.064 nan 8.190 nan 0.000 0.413 129 Y N 1.482 121.487 120.300 -0.492 0.000 2.024 129 Y HA -0.286 4.264 4.550 -0.001 0.000 0.257 129 Y C 2.774 178.147 175.900 -0.878 0.000 1.233 129 Y CA 3.005 60.599 58.100 -0.844 0.000 1.087 129 Y CB -1.697 35.819 38.460 -1.573 0.000 0.905 129 Y HN 0.778 nan 8.280 nan 0.000 0.503 130 G N -1.357 107.103 108.800 -0.567 0.000 2.469 130 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.219 130 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.219 130 G C 1.599 176.437 174.900 -0.104 0.000 1.150 130 G CA 1.141 46.032 45.100 -0.348 0.000 0.763 130 G HN 0.442 nan 8.290 nan 0.000 0.561 131 F N 0.954 120.774 119.950 -0.216 0.000 2.163 131 F HA 0.032 4.558 4.527 -0.002 0.000 0.297 131 F C 2.845 178.615 175.800 -0.051 0.000 1.094 131 F CA 1.456 59.391 58.000 -0.108 0.000 1.290 131 F CB 0.037 38.910 39.000 -0.210 0.000 1.017 131 F HN 0.062 nan 8.300 nan 0.000 0.483 132 Q N -0.848 118.990 119.800 0.063 0.000 2.291 132 Q HA -0.188 4.151 4.340 -0.002 0.000 0.205 132 Q C 1.881 178.099 176.000 0.364 0.000 0.970 132 Q CA 1.123 57.029 55.803 0.171 0.000 0.876 132 Q CB -0.658 28.205 28.738 0.208 0.000 0.935 132 Q HN 0.527 nan 8.270 nan 0.000 0.455 133 W N 0.628 121.917 121.300 -0.018 0.000 2.494 133 W HA 0.047 4.705 4.660 -0.002 0.000 0.286 133 W C 2.001 178.450 176.519 -0.116 0.000 1.218 133 W CA 0.301 57.637 57.345 -0.014 0.000 1.313 133 W CB 0.005 29.464 29.460 -0.001 0.000 1.105 133 W HN 0.068 nan 8.180 nan 0.000 0.561 134 R N -1.182 119.281 120.500 -0.062 0.000 2.225 134 R HA 0.082 4.421 4.340 -0.002 0.000 0.194 134 R C -0.029 175.836 176.300 -0.724 0.000 0.957 134 R CA 0.811 56.656 56.100 -0.424 0.000 1.042 134 R CB -0.410 29.514 30.300 -0.626 0.000 1.004 134 R HN 0.214 nan 8.270 nan 0.000 0.509 135 H N -0.905 117.969 119.070 -0.327 0.000 2.616 135 H HA 0.165 4.720 4.556 -0.002 0.000 0.229 135 H C -0.904 174.104 175.328 -0.533 0.000 1.418 135 H CA -0.908 54.832 56.048 -0.513 0.000 1.248 135 H CB -0.520 28.692 29.762 -0.916 0.000 1.822 135 H HN -0.080 nan 8.280 nan 0.000 0.522 136 F N 1.561 121.376 119.950 -0.224 0.000 2.538 136 F HA 0.354 4.880 4.527 -0.002 0.000 0.371 136 F C 1.489 177.264 175.800 -0.042 0.000 1.087 136 F CA 1.946 59.884 58.000 -0.104 0.000 1.250 136 F CB 0.677 39.662 39.000 -0.025 0.000 1.110 136 F HN 0.630 nan 8.300 nan 0.000 0.570 137 G N 3.217 111.866 108.800 -0.253 0.000 2.241 137 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.244 137 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.244 137 G C 0.223 175.132 174.900 0.016 0.000 0.998 137 G CA -0.065 45.018 45.100 -0.028 0.000 0.621 137 G HN 1.242 nan 8.290 nan 0.000 0.519 138 A N 0.283 123.122 122.820 0.032 0.000 2.351 138 A HA 0.554 4.873 4.320 -0.002 0.000 0.257 138 A C -0.013 177.719 177.584 0.247 0.000 1.087 138 A CA 0.211 52.327 52.037 0.132 0.000 0.798 138 A CB 0.288 19.349 19.000 0.103 0.000 1.033 138 A HN 0.235 nan 8.150 nan 0.000 0.488 139 D N 0.456 120.979 120.400 0.206 0.000 2.348 139 D HA 0.310 4.949 4.640 -0.002 0.000 0.253 139 D C -0.737 175.697 176.300 0.224 0.000 1.161 139 D CA 0.785 54.886 54.000 0.167 0.000 0.876 139 D CB 0.370 41.235 40.800 0.108 0.000 1.160 139 D HN 0.418 nan 8.370 nan 0.000 0.459 140 Y N 2.259 122.510 120.300 -0.081 0.000 2.308 140 Y HA 0.212 4.761 4.550 -0.002 0.000 0.329 140 Y C 0.884 176.742 175.900 -0.069 0.000 1.111 140 Y CA -0.075 57.872 58.100 -0.256 0.000 1.179 140 Y CB 1.373 39.420 38.460 -0.689 0.000 1.201 140 Y HN 0.255 nan 8.280 nan 0.000 0.483 141 K N 2.414 122.556 120.400 -0.431 0.000 2.494 141 K HA 0.263 4.582 4.320 -0.002 0.000 0.244 141 K C -1.074 175.215 176.600 -0.518 0.000 1.137 141 K CA 1.072 57.172 56.287 -0.312 0.000 0.872 141 K CB 0.203 32.568 32.500 -0.225 0.000 1.456 141 K HN 0.816 nan 8.250 nan 0.000 0.435 142 D N -1.567 118.472 120.400 -0.602 0.000 2.626 142 D HA 0.124 4.763 4.640 -0.002 0.000 0.278 142 D C 0.817 176.915 176.300 -0.337 0.000 1.211 142 D CA -0.505 53.241 54.000 -0.424 0.000 0.903 142 D CB 0.451 41.151 40.800 -0.166 0.000 1.408 142 D HN 0.209 nan 8.370 nan 0.000 0.454 143 M N -1.213 118.359 119.600 -0.047 0.000 2.279 143 M HA 0.003 4.482 4.480 -0.002 0.000 0.264 143 M C -0.122 176.212 176.300 0.057 0.000 1.062 143 M CA 1.435 56.791 55.300 0.094 0.000 1.099 143 M CB -0.283 32.399 32.600 0.137 0.000 1.394 143 M HN 0.195 nan 8.290 nan 0.000 0.426 144 D N 0.972 121.356 120.400 -0.027 0.000 2.350 144 D HA 0.140 4.779 4.640 -0.002 0.000 0.213 144 D C 0.160 176.378 176.300 -0.138 0.000 1.031 144 D CA 0.208 54.182 54.000 -0.044 0.000 0.861 144 D CB 0.192 40.970 40.800 -0.037 0.000 0.926 144 D HN 0.333 nan 8.370 nan 0.000 0.520 145 S N 1.014 116.554 115.700 -0.268 0.000 2.579 145 S HA 0.043 4.512 4.470 -0.002 0.000 0.275 145 S C 0.069 174.255 174.600 -0.690 0.000 1.345 145 S CA -0.446 57.448 58.200 -0.510 0.000 1.031 145 S CB 1.322 64.088 63.200 -0.722 0.000 0.892 145 S HN 0.133 nan 8.310 nan 0.000 0.529 146 D N -0.032 120.028 120.400 -0.566 0.000 2.312 146 D HA 0.187 4.826 4.640 -0.002 0.000 0.252 146 D C -0.760 175.184 176.300 -0.594 0.000 1.150 146 D CA -0.009 53.742 54.000 -0.415 0.000 0.870 146 D CB 0.290 40.959 40.800 -0.219 0.000 1.153 146 D HN 0.487 nan 8.370 nan 0.000 0.457 147 Y N 1.365 121.581 120.300 -0.140 0.000 2.707 147 Y HA 0.164 4.713 4.550 -0.002 0.000 0.249 147 Y C 0.633 176.329 175.900 -0.339 0.000 1.166 147 Y CA -0.601 57.309 58.100 -0.316 0.000 1.184 147 Y CB -0.247 37.865 38.460 -0.580 0.000 1.240 147 Y HN 0.319 nan 8.280 nan 0.000 0.547 148 S N -0.034 115.654 115.700 -0.019 0.000 2.544 148 S HA 0.335 4.804 4.470 -0.002 0.000 0.290 148 S C 1.559 176.199 174.600 0.065 0.000 1.276 148 S CA 0.495 58.732 58.200 0.060 0.000 1.075 148 S CB 0.704 63.931 63.200 0.045 0.000 0.849 148 S HN 0.927 nan 8.310 nan 0.000 0.494 149 G N 2.284 111.157 108.800 0.120 0.000 2.212 149 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.266 149 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.266 149 G C -0.030 174.934 174.900 0.107 0.000 0.978 149 G CA 0.483 45.643 45.100 0.101 0.000 0.632 149 G HN 0.848 nan 8.290 nan 0.000 0.537 150 Q N 0.180 120.047 119.800 0.111 0.000 2.293 150 Q HA 0.488 4.827 4.340 -0.002 0.000 0.251 150 Q C 1.050 177.134 176.000 0.142 0.000 0.930 150 Q CA 0.236 56.097 55.803 0.096 0.000 0.893 150 Q CB 1.304 30.079 28.738 0.062 0.000 1.215 150 Q HN 1.516 nan 8.270 nan 0.000 0.425 151 G N 0.310 109.166 108.800 0.094 0.000 2.697 151 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.240 151 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.240 151 G C -0.641 174.315 174.900 0.093 0.000 1.346 151 G CA -0.553 44.599 45.100 0.085 0.000 0.887 151 G HN 0.524 nan 8.290 nan 0.000 0.569 152 V N 0.948 120.926 119.914 0.106 0.000 2.407 152 V HA 0.435 4.554 4.120 -0.002 0.000 0.278 152 V C 0.138 176.251 176.094 0.032 0.000 1.037 152 V CA -0.064 62.282 62.300 0.075 0.000 0.900 152 V CB 1.706 33.577 31.823 0.080 0.000 0.983 152 V HN 0.732 nan 8.190 nan 0.000 0.459 153 D N 3.875 124.276 120.400 0.001 0.000 2.494 153 D HA 0.170 4.809 4.640 -0.002 0.000 0.217 153 D C 1.170 177.454 176.300 -0.028 0.000 1.153 153 D CA 0.010 53.989 54.000 -0.034 0.000 0.954 153 D CB 0.994 41.778 40.800 -0.027 0.000 1.034 153 D HN 0.604 nan 8.370 nan 0.000 0.518 154 Q N 1.433 121.218 119.800 -0.026 0.000 2.170 154 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 154 Q C 1.648 177.596 176.000 -0.087 0.000 0.976 154 Q CA 0.763 56.532 55.803 -0.058 0.000 0.858 154 Q CB 0.314 29.010 28.738 -0.069 0.000 0.907 154 Q HN 0.405 nan 8.270 nan 0.000 0.433 155 L N 0.711 121.883 121.223 -0.085 0.000 2.027 155 L HA -0.184 4.155 4.340 -0.002 0.000 0.206 155 L C 2.271 179.097 176.870 -0.073 0.000 1.074 155 L CA 1.892 56.671 54.840 -0.103 0.000 0.745 155 L CB -0.470 41.571 42.059 -0.030 0.000 0.898 155 L HN 0.083 nan 8.230 nan 0.000 0.433 156 Q N -0.608 119.168 119.800 -0.040 0.000 2.172 156 Q HA -0.150 4.189 4.340 -0.002 0.000 0.200 156 Q C 2.142 178.117 176.000 -0.043 0.000 0.964 156 Q CA 1.370 57.154 55.803 -0.032 0.000 0.855 156 Q CB -0.090 28.640 28.738 -0.013 0.000 0.918 156 Q HN 0.260 nan 8.270 nan 0.000 0.444 157 K N -0.312 120.061 120.400 -0.044 0.000 2.057 157 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 157 K C 1.981 178.550 176.600 -0.051 0.000 1.049 157 K CA 1.538 57.801 56.287 -0.040 0.000 0.931 157 K CB -0.559 31.919 32.500 -0.036 0.000 0.714 157 K HN 0.362 nan 8.250 nan 0.000 0.440 158 V N -1.069 118.801 119.914 -0.073 0.000 2.427 158 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 158 V C 2.229 178.237 176.094 -0.144 0.000 1.051 158 V CA 1.294 63.534 62.300 -0.099 0.000 1.048 158 V CB -0.674 31.066 31.823 -0.139 0.000 0.666 158 V HN 0.107 nan 8.190 nan 0.000 0.456 159 I N 0.803 121.289 120.570 -0.140 0.000 2.179 159 I HA -0.171 3.998 4.170 -0.002 0.000 0.242 159 I C 2.481 178.549 176.117 -0.081 0.000 1.088 159 I CA 2.066 63.293 61.300 -0.121 0.000 1.357 159 I CB -0.598 37.352 38.000 -0.083 0.000 1.051 159 I HN 0.282 nan 8.210 nan 0.000 0.409 160 D N 0.375 120.739 120.400 -0.060 0.000 2.144 160 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 160 D C 2.232 178.507 176.300 -0.042 0.000 0.978 160 D CA 1.476 55.450 54.000 -0.044 0.000 0.833 160 D CB -0.334 40.447 40.800 -0.032 0.000 0.961 160 D HN 0.266 nan 8.370 nan 0.000 0.470 161 T N 0.794 115.323 114.554 -0.043 0.000 2.821 161 T HA -0.018 4.331 4.350 -0.002 0.000 0.267 161 T C 2.198 176.875 174.700 -0.038 0.000 1.046 161 T CA 0.459 62.540 62.100 -0.032 0.000 1.139 161 T CB -0.029 68.827 68.868 -0.021 0.000 0.871 161 T HN 0.165 nan 8.240 nan 0.000 0.454 162 I N 0.357 120.894 120.570 -0.056 0.000 2.353 162 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 162 I C 2.525 178.609 176.117 -0.054 0.000 1.119 162 I CA 1.136 62.400 61.300 -0.059 0.000 1.417 162 I CB -0.165 37.779 38.000 -0.094 0.000 1.078 162 I HN 0.137 nan 8.210 nan 0.000 0.421 163 K N 0.208 120.576 120.400 -0.054 0.000 2.103 163 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 163 K C 2.130 178.707 176.600 -0.039 0.000 1.052 163 K CA 2.006 58.265 56.287 -0.047 0.000 0.945 163 K CB -0.039 32.433 32.500 -0.046 0.000 0.722 163 K HN 0.461 nan 8.250 nan 0.000 0.443 164 T N -2.569 111.963 114.554 -0.035 0.000 2.953 164 T HA -0.014 4.335 4.350 -0.002 0.000 0.247 164 T C 0.797 175.480 174.700 -0.029 0.000 1.029 164 T CA 0.256 62.339 62.100 -0.029 0.000 1.144 164 T CB -0.067 68.786 68.868 -0.025 0.000 0.870 164 T HN 0.038 nan 8.240 nan 0.000 0.446 165 N N 1.903 120.585 118.700 -0.029 0.000 2.746 165 N HA 0.305 5.044 4.740 -0.002 0.000 0.250 165 N C -2.460 173.029 175.510 -0.034 0.000 1.146 165 N CA -1.883 51.150 53.050 -0.028 0.000 0.828 165 N CB 1.877 40.351 38.487 -0.021 0.000 1.158 165 N HN 0.016 nan 8.380 nan 0.000 0.519 166 P HA -0.063 nan 4.420 nan 0.000 0.218 166 P C 0.203 177.453 177.300 -0.083 0.000 1.149 166 P CA 0.949 64.012 63.100 -0.062 0.000 0.817 166 P CB 0.297 31.956 31.700 -0.069 0.000 0.785 167 D N -0.908 119.447 120.400 -0.075 0.000 2.363 167 D HA -0.046 4.593 4.640 -0.002 0.000 0.226 167 D C 0.431 176.704 176.300 -0.045 0.000 1.020 167 D CA 0.578 54.528 54.000 -0.084 0.000 0.892 167 D CB -0.427 40.335 40.800 -0.063 0.000 0.900 167 D HN 0.254 nan 8.370 nan 0.000 0.531 168 D N 0.854 121.239 120.400 -0.025 0.000 2.455 168 D HA 0.003 4.642 4.640 -0.002 0.000 0.241 168 D C 0.760 177.078 176.300 0.030 0.000 1.138 168 D CA 0.099 54.100 54.000 0.002 0.000 0.877 168 D CB 0.845 41.648 40.800 0.004 0.000 1.187 168 D HN 0.020 nan 8.370 nan 0.000 0.451 169 R N 2.410 122.934 120.500 0.040 0.000 2.468 169 R HA 0.136 4.475 4.340 -0.002 0.000 0.280 169 R C 0.627 176.960 176.300 0.055 0.000 0.963 169 R CA -0.010 56.130 56.100 0.067 0.000 1.083 169 R CB 0.610 30.947 30.300 0.062 0.000 1.200 169 R HN 0.191 nan 8.270 nan 0.000 0.541 170 R N 0.394 120.920 120.500 0.043 0.000 2.613 170 R HA 0.273 4.612 4.340 -0.002 0.000 0.361 170 R C -0.048 176.279 176.300 0.044 0.000 1.072 170 R CA -0.095 56.024 56.100 0.032 0.000 1.089 170 R CB 0.509 30.818 30.300 0.014 0.000 1.343 170 R HN 0.056 nan 8.270 nan 0.000 0.571 171 I N 2.116 122.733 120.570 0.080 0.000 2.382 171 I HA 0.096 4.265 4.170 -0.002 0.000 0.297 171 I C -0.095 176.122 176.117 0.165 0.000 1.172 171 I CA 0.546 61.920 61.300 0.123 0.000 1.825 171 I CB -0.426 37.678 38.000 0.174 0.000 1.509 171 I HN 0.063 nan 8.210 nan 0.000 0.842 172 I N 4.260 124.885 120.570 0.091 0.000 2.693 172 I HA 0.491 4.660 4.170 -0.002 0.000 0.303 172 I C -0.237 175.905 176.117 0.041 0.000 1.025 172 I CA -0.800 60.538 61.300 0.063 0.000 1.086 172 I CB 2.364 40.372 38.000 0.013 0.000 1.268 172 I HN 0.404 nan 8.210 nan 0.000 0.440 173 M N 5.968 125.590 119.600 0.036 0.000 2.151 173 M HA 0.422 4.901 4.480 -0.002 0.000 0.290 173 M C -1.860 174.466 176.300 0.043 0.000 0.965 173 M CA -0.233 55.057 55.300 -0.017 0.000 0.930 173 M CB 1.484 34.041 32.600 -0.071 0.000 1.560 173 M HN 0.706 nan 8.290 nan 0.000 0.438 174 C N 4.063 123.388 119.300 0.042 0.000 2.345 174 C HA 0.845 5.304 4.460 -0.002 0.000 0.323 174 C C 1.112 176.315 174.990 0.355 0.000 1.276 174 C CA 0.037 59.151 59.018 0.160 0.000 1.543 174 C CB 0.729 28.492 27.740 0.039 0.000 2.211 174 C HN 1.027 nan 8.230 nan 0.000 0.493 175 A N 5.109 128.211 122.820 0.470 0.000 2.115 175 A HA 0.196 4.515 4.320 -0.002 0.000 0.211 175 A C 0.824 178.625 177.584 0.362 0.000 1.169 175 A CA -0.174 52.142 52.037 0.466 0.000 0.787 175 A CB -0.132 19.172 19.000 0.507 0.000 0.858 175 A HN 0.896 nan 8.150 nan 0.000 0.474 176 W N 1.960 123.395 121.300 0.225 0.000 2.368 176 W HA 0.326 4.984 4.660 -0.002 0.000 0.316 176 W C -0.938 175.723 176.519 0.237 0.000 1.375 176 W CA 0.069 57.513 57.345 0.165 0.000 1.261 176 W CB 0.473 30.020 29.460 0.145 0.000 1.298 176 W HN 0.225 nan 8.180 nan 0.000 0.539 177 N N 7.510 126.037 118.700 -0.288 0.000 2.577 177 N HA 0.227 4.966 4.740 -0.002 0.000 0.275 177 N C -2.117 173.156 175.510 -0.395 0.000 1.091 177 N CA -1.753 51.178 53.050 -0.198 0.000 0.843 177 N CB 1.946 40.233 38.487 -0.332 0.000 1.295 177 N HN 0.039 nan 8.380 nan 0.000 0.530 178 P HA -0.117 nan 4.420 nan 0.000 0.218 178 P C 1.259 178.473 177.300 -0.144 0.000 1.148 178 P CA 0.996 63.995 63.100 -0.168 0.000 0.822 178 P CB 0.582 32.300 31.700 0.029 0.000 0.784 179 K N -0.337 119.989 120.400 -0.123 0.000 2.062 179 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 179 K C 1.086 177.595 176.600 -0.151 0.000 1.051 179 K CA 1.383 57.606 56.287 -0.107 0.000 0.941 179 K CB -0.418 32.033 32.500 -0.082 0.000 0.719 179 K HN 0.066 nan 8.250 nan 0.000 0.440 180 D N 0.799 121.063 120.400 -0.226 0.000 2.348 180 D HA -0.071 4.568 4.640 -0.002 0.000 0.211 180 D C 1.697 177.825 176.300 -0.287 0.000 0.998 180 D CA 0.071 53.914 54.000 -0.262 0.000 0.873 180 D CB 0.102 40.710 40.800 -0.320 0.000 0.925 180 D HN 0.023 nan 8.370 nan 0.000 0.524 181 L N 1.378 122.417 121.223 -0.307 0.000 2.021 181 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 181 L C -0.766 175.992 176.870 -0.187 0.000 1.074 181 L CA 2.124 56.770 54.840 -0.322 0.000 0.760 181 L CB -1.369 40.461 42.059 -0.383 0.000 0.889 181 L HN 0.028 nan 8.230 nan 0.000 0.433 182 P HA -0.083 nan 4.420 nan 0.000 0.223 182 P C 1.652 179.006 177.300 0.090 0.000 1.151 182 P CA 1.070 64.163 63.100 -0.011 0.000 0.787 182 P CB 0.037 31.734 31.700 -0.006 0.000 0.788 183 L N -2.770 118.426 121.223 -0.045 0.000 2.558 183 L HA 0.129 4.468 4.340 -0.002 0.000 0.225 183 L C 1.139 177.787 176.870 -0.370 0.000 1.128 183 L CA 0.104 54.849 54.840 -0.158 0.000 0.868 183 L CB -0.520 41.389 42.059 -0.250 0.000 1.006 183 L HN 0.034 nan 8.230 nan 0.000 0.454 184 M N -0.478 118.972 119.600 -0.249 0.000 2.249 184 M HA 0.231 4.710 4.480 -0.002 0.000 0.351 184 M C 1.202 177.456 176.300 -0.076 0.000 1.180 184 M CA -0.140 54.997 55.300 -0.270 0.000 1.127 184 M CB 1.714 34.140 32.600 -0.289 0.000 1.546 184 M HN 0.008 nan 8.290 nan 0.000 0.461 185 A N 3.673 126.454 122.820 -0.065 0.000 2.072 185 A HA 0.225 4.544 4.320 -0.002 0.000 0.216 185 A C 0.464 178.181 177.584 0.222 0.000 1.156 185 A CA 0.649 52.798 52.037 0.185 0.000 0.701 185 A CB -0.170 18.947 19.000 0.195 0.000 0.816 185 A HN 0.737 nan 8.150 nan 0.000 0.458 186 L N -2.220 119.015 121.223 0.019 0.000 2.441 186 L HA 0.588 4.927 4.340 -0.002 0.000 0.270 186 L C -3.104 173.720 176.870 -0.076 0.000 0.973 186 L CA -2.082 52.769 54.840 0.018 0.000 0.842 186 L CB 1.740 43.748 42.059 -0.086 0.000 1.239 186 L HN -0.170 nan 8.230 nan 0.000 0.406 187 P HA 0.242 nan 4.420 nan 0.000 0.276 187 P C -2.509 174.810 177.300 0.031 0.000 1.235 187 P CA -0.997 62.089 63.100 -0.024 0.000 0.772 187 P CB 0.331 32.088 31.700 0.094 0.000 0.871 188 P HA 0.018 nan 4.420 nan 0.000 0.262 188 P C 0.525 177.995 177.300 0.282 0.000 1.199 188 P CA 0.003 63.085 63.100 -0.030 0.000 0.763 188 P CB 0.464 32.075 31.700 -0.149 0.000 0.790 189 C N 2.432 121.863 119.300 0.219 0.000 2.522 189 C HA -0.027 4.432 4.460 -0.002 0.000 0.280 189 C C 1.213 176.345 174.990 0.237 0.000 1.303 189 C CA 0.503 59.641 59.018 0.199 0.000 1.709 189 C CB -1.609 26.229 27.740 0.163 0.000 2.071 189 C HN 0.647 nan 8.230 nan 0.000 0.492 190 H N 0.099 119.461 119.070 0.488 0.000 3.008 190 H HA 0.459 5.014 4.556 -0.002 0.000 0.268 190 H C 0.900 176.511 175.328 0.471 0.000 1.323 190 H CA 0.166 56.435 56.048 0.369 0.000 1.401 190 H CB 0.339 30.290 29.762 0.315 0.000 1.556 190 H HN 0.344 nan 8.280 nan 0.000 0.502 191 A N 3.782 126.871 122.820 0.449 0.000 1.970 191 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 191 A C 0.626 178.450 177.584 0.400 0.000 1.170 191 A CA 0.641 52.950 52.037 0.452 0.000 0.645 191 A CB 0.274 19.456 19.000 0.304 0.000 0.816 191 A HN 0.612 nan 8.150 nan 0.000 0.447 192 L N -1.064 120.355 121.223 0.327 0.000 2.556 192 L HA 0.557 4.896 4.340 -0.002 0.000 0.257 192 L C -1.584 175.377 176.870 0.152 0.000 0.955 192 L CA -0.923 54.052 54.840 0.225 0.000 0.850 192 L CB 2.111 44.249 42.059 0.131 0.000 1.398 192 L HN 0.395 nan 8.230 nan 0.000 0.412 193 C N 1.847 121.200 119.300 0.088 0.000 2.686 193 C HA 0.712 5.171 4.460 -0.002 0.000 0.318 193 C C -0.777 174.123 174.990 -0.150 0.000 1.160 193 C CA -0.593 58.402 59.018 -0.038 0.000 1.396 193 C CB 1.245 28.983 27.740 -0.004 0.000 1.924 193 C HN 0.995 nan 8.230 nan 0.000 0.471 194 Q N 1.695 121.361 119.800 -0.224 0.000 2.342 194 Q HA 0.746 5.085 4.340 -0.002 0.000 0.267 194 Q C -1.722 174.090 176.000 -0.315 0.000 1.038 194 Q CA -0.439 55.264 55.803 -0.168 0.000 0.832 194 Q CB 1.526 30.235 28.738 -0.049 0.000 1.323 194 Q HN 0.754 nan 8.270 nan 0.000 0.448 195 F N 2.059 122.069 119.950 0.099 0.000 2.470 195 F HA 0.508 5.034 4.527 -0.002 0.000 0.329 195 F C -0.752 175.159 175.800 0.185 0.000 1.072 195 F CA -0.594 57.481 58.000 0.126 0.000 0.989 195 F CB 1.374 40.423 39.000 0.081 0.000 1.193 195 F HN 0.498 nan 8.300 nan 0.000 0.481 196 Y N 1.315 121.744 120.300 0.214 0.000 2.470 196 Y HA 0.706 5.254 4.550 -0.002 0.000 0.341 196 Y C -1.914 174.048 175.900 0.102 0.000 1.021 196 Y CA -1.018 57.151 58.100 0.116 0.000 1.025 196 Y CB 1.618 40.118 38.460 0.066 0.000 1.266 196 Y HN 0.354 nan 8.280 nan 0.000 0.448 197 V N 6.576 126.303 119.914 -0.312 0.000 2.540 197 V HA 0.821 4.940 4.120 -0.002 0.000 0.302 197 V C -1.173 174.667 176.094 -0.425 0.000 1.035 197 V CA -0.859 61.296 62.300 -0.241 0.000 0.873 197 V CB 1.483 33.230 31.823 -0.126 0.000 0.992 197 V HN 0.644 nan 8.190 nan 0.000 0.428 198 V N 4.470 124.259 119.914 -0.209 0.000 2.966 198 V HA 0.465 4.584 4.120 -0.002 0.000 0.288 198 V C -0.143 175.931 176.094 -0.033 0.000 1.380 198 V CA -0.465 61.749 62.300 -0.143 0.000 0.966 198 V CB 2.184 33.937 31.823 -0.118 0.000 1.115 198 V HN 0.944 nan 8.190 nan 0.000 0.436 199 N N 3.976 122.660 118.700 -0.028 0.000 2.714 199 N HA -0.196 4.543 4.740 -0.002 0.000 0.250 199 N C 1.040 176.546 175.510 -0.006 0.000 1.117 199 N CA 2.180 55.226 53.050 -0.007 0.000 0.719 199 N CB -1.182 37.313 38.487 0.014 0.000 1.081 199 N HN 2.057 nan 8.380 nan 0.000 0.557 200 G N -0.909 107.880 108.800 -0.019 0.000 2.179 200 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.260 200 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 200 G C -0.203 174.694 174.900 -0.006 0.000 0.977 200 G CA 0.739 45.829 45.100 -0.016 0.000 0.641 200 G HN 0.576 nan 8.290 nan 0.000 0.533 201 E N -0.599 119.606 120.200 0.008 0.000 2.204 201 E HA 0.626 4.975 4.350 -0.002 0.000 0.276 201 E C -0.652 175.980 176.600 0.054 0.000 0.974 201 E CA -0.981 55.437 56.400 0.029 0.000 0.815 201 E CB 2.178 31.908 29.700 0.051 0.000 1.119 201 E HN 0.178 nan 8.360 nan 0.000 0.393 202 L N 1.902 123.165 121.223 0.067 0.000 2.305 202 L HA 0.368 4.707 4.340 -0.002 0.000 0.284 202 L C -0.867 176.119 176.870 0.193 0.000 1.013 202 L CA 0.028 54.945 54.840 0.127 0.000 0.819 202 L CB 1.465 43.582 42.059 0.097 0.000 1.227 202 L HN 0.354 nan 8.230 nan 0.000 0.417 203 S N 3.308 119.172 115.700 0.272 0.000 2.681 203 S HA 0.717 5.186 4.470 -0.002 0.000 0.299 203 S C -1.196 173.568 174.600 0.274 0.000 1.113 203 S CA -0.585 57.768 58.200 0.254 0.000 1.013 203 S CB 1.620 64.950 63.200 0.217 0.000 1.076 203 S HN 0.826 nan 8.310 nan 0.000 0.534 204 C N 1.841 121.259 119.300 0.197 0.000 2.608 204 C HA 0.650 5.109 4.460 -0.002 0.000 0.325 204 C C -1.225 173.770 174.990 0.009 0.000 1.147 204 C CA -0.368 58.678 59.018 0.048 0.000 1.359 204 C CB 0.913 28.739 27.740 0.143 0.000 1.912 204 C HN 0.964 nan 8.230 nan 0.000 0.466 205 Q N 3.994 123.717 119.800 -0.129 0.000 2.333 205 Q HA 0.694 5.033 4.340 -0.002 0.000 0.268 205 Q C -1.611 174.325 176.000 -0.106 0.000 1.007 205 Q CA -0.613 55.095 55.803 -0.159 0.000 0.810 205 Q CB 1.688 30.340 28.738 -0.144 0.000 1.264 205 Q HN 0.802 nan 8.270 nan 0.000 0.452 206 L N 4.516 125.682 121.223 -0.096 0.000 2.307 206 L HA 0.446 4.785 4.340 -0.002 0.000 0.284 206 L C -1.864 175.015 176.870 0.016 0.000 1.023 206 L CA -0.470 54.352 54.840 -0.029 0.000 0.810 206 L CB 1.284 43.331 42.059 -0.020 0.000 1.231 206 L HN 0.697 nan 8.230 nan 0.000 0.423 207 Y N 4.303 124.581 120.300 -0.037 0.000 2.417 207 Y HA 0.419 4.969 4.550 -0.001 0.000 0.336 207 Y C -0.361 175.562 175.900 0.039 0.000 0.961 207 Y CA -0.185 57.895 58.100 -0.034 0.000 1.215 207 Y CB 0.808 39.237 38.460 -0.050 0.000 1.120 207 Y HN 0.698 nan 8.280 nan 0.000 0.499 208 Q N 6.619 126.190 119.800 -0.382 0.000 2.400 208 Q HA 0.226 4.565 4.340 -0.002 0.000 0.255 208 Q C 0.961 176.768 176.000 -0.321 0.000 1.008 208 Q CA -0.617 55.116 55.803 -0.117 0.000 0.841 208 Q CB 0.774 29.586 28.738 0.124 0.000 1.220 208 Q HN 0.976 nan 8.270 nan 0.000 0.474 209 R N 1.241 121.669 120.500 -0.121 0.000 2.127 209 R HA -0.016 4.323 4.340 -0.002 0.000 0.238 209 R C 0.497 176.843 176.300 0.077 0.000 1.134 209 R CA 1.045 57.134 56.100 -0.018 0.000 0.975 209 R CB 0.111 30.455 30.300 0.074 0.000 0.865 209 R HN 0.270 nan 8.270 nan 0.000 0.447 210 S N -0.812 114.975 115.700 0.145 0.000 2.548 210 S HA 0.664 5.133 4.470 -0.002 0.000 0.276 210 S C -1.154 173.606 174.600 0.267 0.000 1.129 210 S CA -0.311 58.048 58.200 0.265 0.000 0.931 210 S CB 2.078 65.467 63.200 0.316 0.000 1.068 210 S HN 0.486 nan 8.310 nan 0.000 0.480 211 G N 2.348 111.280 108.800 0.220 0.000 2.711 211 G HA2 0.419 4.378 3.960 -0.002 0.000 0.288 211 G HA3 0.419 4.378 3.960 -0.002 0.000 0.288 211 G C -1.867 172.861 174.900 -0.287 0.000 1.451 211 G CA -0.580 44.570 45.100 0.082 0.000 1.186 211 G HN 0.597 nan 8.290 nan 0.000 0.560 212 D N 3.343 123.668 120.400 -0.124 0.000 2.339 212 D HA 0.166 4.805 4.640 -0.002 0.000 0.241 212 D C 1.643 177.994 176.300 0.084 0.000 1.183 212 D CA -0.641 53.301 54.000 -0.096 0.000 0.859 212 D CB 0.965 41.909 40.800 0.239 0.000 1.067 212 D HN 0.122 nan 8.370 nan 0.000 0.484 213 M N 2.796 122.445 119.600 0.081 0.000 2.358 213 M HA 0.025 4.504 4.480 -0.002 0.000 0.264 213 M C 1.850 178.324 176.300 0.290 0.000 1.064 213 M CA 0.697 56.127 55.300 0.217 0.000 1.093 213 M CB -0.888 31.787 32.600 0.124 0.000 1.401 213 M HN 0.495 nan 8.290 nan 0.000 0.440 214 G N -0.969 107.975 108.800 0.241 0.000 2.603 214 G HA2 0.139 4.098 3.960 -0.002 0.000 0.214 214 G HA3 0.139 4.098 3.960 -0.002 0.000 0.214 214 G C 1.439 176.393 174.900 0.089 0.000 1.140 214 G CA 0.296 45.502 45.100 0.177 0.000 0.800 214 G HN 0.395 nan 8.290 nan 0.000 0.533 215 L N -1.057 120.234 121.223 0.114 0.000 2.769 215 L HA 0.478 4.817 4.340 -0.002 0.000 0.175 215 L C 2.519 179.431 176.870 0.070 0.000 1.099 215 L CA 1.452 56.321 54.840 0.048 0.000 0.876 215 L CB -0.516 41.545 42.059 0.003 0.000 1.498 215 L HN 0.039 nan 8.230 nan 0.000 0.499 216 G N -0.369 108.489 108.800 0.096 0.000 2.402 216 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.216 216 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.216 216 G C 1.419 176.450 174.900 0.220 0.000 1.162 216 G CA 1.100 46.277 45.100 0.129 0.000 0.777 216 G HN 0.222 nan 8.290 nan 0.000 0.539 217 V N 2.266 122.311 119.914 0.219 0.000 2.282 217 V HA -0.153 3.966 4.120 -0.002 0.000 0.249 217 V C 0.371 176.526 176.094 0.102 0.000 1.057 217 V CA 2.454 64.891 62.300 0.229 0.000 1.032 217 V CB -1.129 30.891 31.823 0.328 0.000 0.645 217 V HN 0.311 nan 8.190 nan 0.000 0.447 218 P HA -0.174 nan 4.420 nan 0.000 0.216 218 P C 1.681 178.969 177.300 -0.021 0.000 1.150 218 P CA 1.502 64.530 63.100 -0.119 0.000 0.837 218 P CB -0.125 31.500 31.700 -0.125 0.000 0.786 219 F N 0.739 120.655 119.950 -0.058 0.000 2.163 219 F HA -0.127 4.399 4.527 -0.002 0.000 0.297 219 F C 1.796 177.562 175.800 -0.057 0.000 1.094 219 F CA 1.587 59.564 58.000 -0.039 0.000 1.290 219 F CB -0.790 38.212 39.000 0.003 0.000 1.017 219 F HN -0.133 nan 8.300 nan 0.000 0.483 220 N N 0.474 119.317 118.700 0.237 0.000 2.120 220 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 220 N C 1.919 177.368 175.510 -0.101 0.000 1.024 220 N CA 1.626 54.746 53.050 0.116 0.000 0.852 220 N CB -0.214 38.378 38.487 0.176 0.000 1.003 220 N HN 0.281 nan 8.380 nan 0.000 0.424 221 I N 0.992 121.422 120.570 -0.234 0.000 2.286 221 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 221 I C 2.417 178.173 176.117 -0.602 0.000 1.115 221 I CA 0.805 61.845 61.300 -0.432 0.000 1.392 221 I CB -0.300 37.412 38.000 -0.480 0.000 1.065 221 I HN 0.198 nan 8.210 nan 0.000 0.418 222 A N -0.494 122.044 122.820 -0.470 0.000 1.929 222 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 222 A C 2.475 179.866 177.584 -0.321 0.000 1.176 222 A CA 1.918 53.680 52.037 -0.459 0.000 0.628 222 A CB -0.670 18.164 19.000 -0.276 0.000 0.816 222 A HN 0.366 nan 8.150 nan 0.000 0.444 223 S N -1.671 113.828 115.700 -0.334 0.000 2.368 223 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 223 S C 1.787 176.188 174.600 -0.332 0.000 1.030 223 S CA 1.462 59.473 58.200 -0.315 0.000 0.999 223 S CB -0.465 62.585 63.200 -0.250 0.000 0.844 223 S HN 0.611 nan 8.310 nan 0.000 0.459 224 Y N 1.025 121.105 120.300 -0.368 0.000 2.544 224 Y HA 0.357 4.906 4.550 -0.002 0.000 0.286 224 Y C 2.336 177.928 175.900 -0.513 0.000 1.141 224 Y CA 0.385 58.267 58.100 -0.363 0.000 1.299 224 Y CB -0.335 37.935 38.460 -0.317 0.000 1.030 224 Y HN 0.369 nan 8.280 nan 0.000 0.543 225 A N -0.688 121.793 122.820 -0.566 0.000 1.975 225 A HA -0.046 4.273 4.320 -0.002 0.000 0.215 225 A C 1.997 179.648 177.584 0.112 0.000 1.170 225 A CA 0.848 52.640 52.037 -0.409 0.000 0.656 225 A CB -0.634 17.887 19.000 -0.797 0.000 0.821 225 A HN 0.382 nan 8.150 nan 0.000 0.449 226 L N -0.694 120.597 121.223 0.112 0.000 2.072 226 L HA -0.007 4.332 4.340 -0.002 0.000 0.205 226 L C 2.120 179.025 176.870 0.059 0.000 1.079 226 L CA 1.647 56.587 54.840 0.167 0.000 0.752 226 L CB -0.574 41.471 42.059 -0.024 0.000 0.906 226 L HN 0.306 nan 8.230 nan 0.000 0.436 227 L N -0.804 120.410 121.223 -0.015 0.000 2.083 227 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 227 L C 2.263 179.223 176.870 0.150 0.000 1.083 227 L CA 2.405 57.261 54.840 0.026 0.000 0.752 227 L CB -1.054 40.989 42.059 -0.027 0.000 0.899 227 L HN 0.341 nan 8.230 nan 0.000 0.433 228 T N -1.739 112.949 114.554 0.222 0.000 2.821 228 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 228 T C 1.705 176.514 174.700 0.182 0.000 1.046 228 T CA 1.663 63.927 62.100 0.273 0.000 1.139 228 T CB -0.481 68.550 68.868 0.272 0.000 0.871 228 T HN 0.316 nan 8.240 nan 0.000 0.454 229 Y N 1.047 121.420 120.300 0.122 0.000 2.224 229 Y HA -0.012 4.537 4.550 -0.001 0.000 0.289 229 Y C 2.514 178.487 175.900 0.122 0.000 1.146 229 Y CA 1.119 59.296 58.100 0.128 0.000 1.182 229 Y CB -0.356 38.183 38.460 0.132 0.000 0.983 229 Y HN 0.150 nan 8.280 nan 0.000 0.524 230 M N -0.924 118.797 119.600 0.202 0.000 2.077 230 M HA -0.218 4.261 4.480 -0.002 0.000 0.261 230 M C 2.039 178.500 176.300 0.269 0.000 1.070 230 M CA 1.715 57.085 55.300 0.116 0.000 1.125 230 M CB -0.431 32.097 32.600 -0.119 0.000 1.339 230 M HN 0.216 nan 8.290 nan 0.000 0.409 231 I N 0.032 120.683 120.570 0.135 0.000 2.394 231 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 231 I C 2.621 178.763 176.117 0.042 0.000 1.136 231 I CA 0.921 62.242 61.300 0.035 0.000 1.425 231 I CB -0.537 37.345 38.000 -0.196 0.000 1.079 231 I HN 0.253 nan 8.210 nan 0.000 0.425 232 A N 0.290 123.154 122.820 0.074 0.000 1.898 232 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 232 A C 2.177 179.818 177.584 0.094 0.000 1.181 232 A CA 1.830 53.895 52.037 0.047 0.000 0.620 232 A CB -0.904 18.096 19.000 -0.001 0.000 0.819 232 A HN 0.499 nan 8.150 nan 0.000 0.442 233 H N -0.093 119.035 119.070 0.097 0.000 2.352 233 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 233 H C 1.678 177.061 175.328 0.092 0.000 1.097 233 H CA 2.145 58.272 56.048 0.131 0.000 1.311 233 H CB -0.196 29.725 29.762 0.266 0.000 1.377 233 H HN 0.435 nan 8.280 nan 0.000 0.504 234 I N -0.140 120.503 120.570 0.122 0.000 2.353 234 I HA -0.171 3.998 4.170 -0.002 0.000 0.248 234 I C 2.034 178.116 176.117 -0.058 0.000 1.119 234 I CA 1.564 62.867 61.300 0.005 0.000 1.417 234 I CB -0.260 37.795 38.000 0.092 0.000 1.078 234 I HN 0.479 nan 8.210 nan 0.000 0.421 235 T N -1.978 112.553 114.554 -0.038 0.000 3.129 235 T HA 0.228 4.577 4.350 -0.002 0.000 0.251 235 T C 1.490 176.155 174.700 -0.060 0.000 1.117 235 T CA 0.397 62.465 62.100 -0.054 0.000 1.034 235 T CB 0.186 69.021 68.868 -0.056 0.000 0.968 235 T HN 0.526 nan 8.240 nan 0.000 0.526 236 G N 1.042 109.797 108.800 -0.075 0.000 2.153 236 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.252 236 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.252 236 G C -0.104 174.770 174.900 -0.044 0.000 0.994 236 G CA 0.397 45.453 45.100 -0.074 0.000 0.698 236 G HN 0.633 nan 8.290 nan 0.000 0.521 237 L N -0.667 120.538 121.223 -0.030 0.000 2.365 237 L HA 0.645 4.984 4.340 -0.002 0.000 0.267 237 L C 0.427 177.287 176.870 -0.016 0.000 1.033 237 L CA -1.224 53.604 54.840 -0.020 0.000 0.802 237 L CB 0.961 43.009 42.059 -0.018 0.000 1.267 237 L HN -0.015 nan 8.230 nan 0.000 0.457 238 Q N 0.633 120.422 119.800 -0.019 0.000 2.245 238 Q HA 0.399 4.738 4.340 -0.002 0.000 0.256 238 Q C -2.399 173.562 176.000 -0.066 0.000 0.942 238 Q CA -2.100 53.681 55.803 -0.036 0.000 0.896 238 Q CB 1.528 30.257 28.738 -0.015 0.000 1.272 238 Q HN 0.194 nan 8.270 nan 0.000 0.442 239 P HA 0.040 nan 4.420 nan 0.000 0.267 239 P C 0.037 177.294 177.300 -0.071 0.000 1.205 239 P CA 0.331 63.301 63.100 -0.216 0.000 0.765 239 P CB 0.845 32.142 31.700 -0.672 0.000 0.828 240 G N 2.596 111.407 108.800 0.019 0.000 2.601 240 G HA2 0.129 4.088 3.960 -0.002 0.000 0.214 240 G HA3 0.129 4.088 3.960 -0.002 0.000 0.214 240 G C -0.431 174.527 174.900 0.097 0.000 2.067 240 G CA 0.149 45.289 45.100 0.066 0.000 0.774 240 G HN 0.369 nan 8.290 nan 0.000 0.729 241 D N -0.737 119.738 120.400 0.126 0.000 2.340 241 D HA 0.492 5.131 4.640 -0.002 0.000 0.240 241 D C -1.692 174.738 176.300 0.218 0.000 1.001 241 D CA -0.360 53.724 54.000 0.140 0.000 0.888 241 D CB 2.644 43.487 40.800 0.072 0.000 1.310 241 D HN 0.049 nan 8.370 nan 0.000 0.474 242 F N 2.037 122.043 119.950 0.093 0.000 2.434 242 F HA 0.326 4.852 4.527 -0.002 0.000 0.355 242 F C -1.172 174.708 175.800 0.133 0.000 1.115 242 F CA -0.799 57.264 58.000 0.104 0.000 1.010 242 F CB 0.858 39.917 39.000 0.099 0.000 1.234 242 F HN -0.045 nan 8.300 nan 0.000 0.439 243 V N 6.550 126.164 119.914 -0.500 0.000 2.385 243 V HA 0.160 4.279 4.120 -0.002 0.000 0.269 243 V C -0.020 175.655 176.094 -0.699 0.000 1.043 243 V CA -0.486 61.536 62.300 -0.464 0.000 0.906 243 V CB 0.652 32.317 31.823 -0.265 0.000 0.995 243 V HN 0.739 nan 8.190 nan 0.000 0.467 244 H N 3.748 122.426 119.070 -0.654 0.000 2.597 244 H HA 0.384 4.939 4.556 -0.002 0.000 0.303 244 H C -0.613 174.574 175.328 -0.236 0.000 1.057 244 H CA -0.481 55.293 56.048 -0.457 0.000 1.261 244 H CB 0.898 30.591 29.762 -0.115 0.000 1.397 244 H HN 0.647 nan 8.280 nan 0.000 0.461 245 T N 6.700 121.053 114.554 -0.335 0.000 2.794 245 T HA 0.331 4.680 4.350 -0.002 0.000 0.280 245 T C 0.003 174.359 174.700 -0.574 0.000 0.987 245 T CA -0.594 61.282 62.100 -0.374 0.000 0.993 245 T CB 1.153 69.914 68.868 -0.178 0.000 0.939 245 T HN 0.440 nan 8.240 nan 0.000 0.449 246 L N 1.748 122.641 121.223 -0.550 0.000 2.330 246 L HA 0.696 5.035 4.340 -0.002 0.000 0.271 246 L C 1.228 177.785 176.870 -0.522 0.000 1.013 246 L CA -0.498 54.029 54.840 -0.521 0.000 0.816 246 L CB 1.732 43.574 42.059 -0.361 0.000 1.287 246 L HN 0.827 nan 8.230 nan 0.000 0.435 247 G N -0.444 108.093 108.800 -0.438 0.000 2.548 247 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.221 247 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.221 247 G C -0.186 174.716 174.900 0.003 0.000 1.796 247 G CA -0.002 44.914 45.100 -0.306 0.000 0.889 247 G HN 0.553 nan 8.290 nan 0.000 0.599 248 D N 1.980 122.532 120.400 0.252 0.000 2.453 248 D HA 0.459 5.097 4.640 -0.002 0.000 0.223 248 D C -0.025 176.470 176.300 0.326 0.000 1.183 248 D CA -0.248 53.964 54.000 0.352 0.000 0.933 248 D CB 0.555 41.536 40.800 0.302 0.000 1.038 248 D HN 0.237 nan 8.370 nan 0.000 0.513 249 A N 5.531 128.475 122.820 0.206 0.000 2.310 249 A HA 0.377 4.696 4.320 -0.002 0.000 0.300 249 A C -0.071 177.614 177.584 0.168 0.000 1.269 249 A CA -0.413 51.693 52.037 0.115 0.000 0.909 249 A CB 0.195 19.223 19.000 0.048 0.000 1.144 249 A HN 0.708 nan 8.150 nan 0.000 0.540 250 H N 0.641 119.760 119.070 0.081 0.000 2.928 250 H HA 0.736 5.291 4.556 -0.002 0.000 0.371 250 H C -1.718 173.643 175.328 0.056 0.000 1.186 250 H CA -1.334 54.732 56.048 0.029 0.000 1.134 250 H CB 1.354 31.082 29.762 -0.058 0.000 1.824 250 H HN 0.402 nan 8.280 nan 0.000 0.554 251 I N 2.054 122.691 120.570 0.112 0.000 2.466 251 I HA 0.168 4.337 4.170 -0.002 0.000 0.289 251 I C -0.873 175.299 176.117 0.093 0.000 1.026 251 I CA -0.887 60.499 61.300 0.142 0.000 1.078 251 I CB 1.621 39.689 38.000 0.113 0.000 1.249 251 I HN 0.422 nan 8.210 nan 0.000 0.429 252 Y N 5.360 125.729 120.300 0.115 0.000 2.359 252 Y HA 0.128 4.677 4.550 -0.002 0.000 0.330 252 Y C 1.314 177.199 175.900 -0.025 0.000 1.143 252 Y CA -0.030 58.058 58.100 -0.019 0.000 1.318 252 Y CB 0.784 39.087 38.460 -0.261 0.000 1.234 252 Y HN 0.512 nan 8.280 nan 0.000 0.522 253 L N 1.940 123.217 121.223 0.090 0.000 2.189 253 L HA -0.303 4.036 4.340 -0.002 0.000 0.214 253 L C 1.369 178.284 176.870 0.076 0.000 1.097 253 L CA 1.826 56.707 54.840 0.068 0.000 0.764 253 L CB -0.367 41.718 42.059 0.043 0.000 0.900 253 L HN 0.766 nan 8.230 nan 0.000 0.436 254 N N -2.383 116.352 118.700 0.059 0.000 2.398 254 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 254 N C 1.279 176.900 175.510 0.185 0.000 1.122 254 N CA 0.558 53.652 53.050 0.072 0.000 0.866 254 N CB -0.350 38.155 38.487 0.031 0.000 0.970 254 N HN 0.403 nan 8.380 nan 0.000 0.462 255 H N -0.511 118.625 119.070 0.111 0.000 2.529 255 H HA 0.266 4.821 4.556 -0.001 0.000 0.277 255 H C 0.941 176.314 175.328 0.075 0.000 1.004 255 H CA -0.494 55.611 56.048 0.095 0.000 1.167 255 H CB 0.534 30.377 29.762 0.135 0.000 1.445 255 H HN 0.144 nan 8.280 nan 0.000 0.554 256 I N 1.008 121.683 120.570 0.175 0.000 2.202 256 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 256 I C 2.118 178.279 176.117 0.074 0.000 1.091 256 I CA 1.270 62.632 61.300 0.103 0.000 1.368 256 I CB -0.510 37.531 38.000 0.069 0.000 1.058 256 I HN 0.349 nan 8.210 nan 0.000 0.410 257 E N 0.865 121.107 120.200 0.070 0.000 2.047 257 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 257 E C -0.287 176.335 176.600 0.038 0.000 0.987 257 E CA 1.317 57.744 56.400 0.046 0.000 0.799 257 E CB -1.764 27.961 29.700 0.041 0.000 0.752 257 E HN 0.415 nan 8.360 nan 0.000 0.449 258 P HA -0.087 nan 4.420 nan 0.000 0.222 258 P C 1.674 178.985 177.300 0.018 0.000 1.147 258 P CA 0.946 64.058 63.100 0.019 0.000 0.790 258 P CB 0.010 31.709 31.700 -0.001 0.000 0.780 259 L N -0.628 120.617 121.223 0.037 0.000 2.209 259 L HA 0.011 4.349 4.340 -0.002 0.000 0.207 259 L C 2.648 179.530 176.870 0.020 0.000 1.094 259 L CA 1.056 55.919 54.840 0.038 0.000 0.790 259 L CB -0.460 41.634 42.059 0.058 0.000 0.932 259 L HN -0.111 nan 8.230 nan 0.000 0.447 260 K N 0.175 120.585 120.400 0.017 0.000 2.148 260 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 260 K C 1.999 178.595 176.600 -0.006 0.000 1.050 260 K CA 1.107 57.396 56.287 0.003 0.000 0.942 260 K CB -0.003 32.501 32.500 0.006 0.000 0.724 260 K HN 0.300 nan 8.250 nan 0.000 0.446 261 I N 0.732 121.300 120.570 -0.003 0.000 2.252 261 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 261 I C 2.678 178.778 176.117 -0.029 0.000 1.102 261 I CA 1.126 62.418 61.300 -0.013 0.000 1.385 261 I CB -0.191 37.805 38.000 -0.007 0.000 1.064 261 I HN 0.239 nan 8.210 nan 0.000 0.414 262 Q N 1.022 120.813 119.800 -0.016 0.000 2.167 262 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 262 Q C 2.308 178.287 176.000 -0.035 0.000 0.970 262 Q CA 1.232 57.024 55.803 -0.020 0.000 0.855 262 Q CB 0.074 28.835 28.738 0.037 0.000 0.911 262 Q HN 0.522 nan 8.270 nan 0.000 0.438 263 L N 0.414 121.622 121.223 -0.025 0.000 2.291 263 L HA -0.152 4.187 4.340 -0.002 0.000 0.214 263 L C 2.099 178.939 176.870 -0.051 0.000 1.120 263 L CA 0.515 55.335 54.840 -0.032 0.000 0.799 263 L CB -0.048 41.995 42.059 -0.027 0.000 0.925 263 L HN 0.204 nan 8.230 nan 0.000 0.446 264 Q N -0.236 119.529 119.800 -0.059 0.000 2.389 264 Q HA 0.043 4.382 4.340 -0.002 0.000 0.204 264 Q C 0.563 176.502 176.000 -0.102 0.000 0.944 264 Q CA 0.380 56.146 55.803 -0.062 0.000 0.908 264 Q CB 0.046 28.757 28.738 -0.045 0.000 1.002 264 Q HN 0.317 nan 8.270 nan 0.000 0.493 265 R N 1.301 121.699 120.500 -0.170 0.000 2.389 265 R HA 0.127 4.466 4.340 -0.002 0.000 0.295 265 R C -0.004 176.130 176.300 -0.276 0.000 1.075 265 R CA 0.051 55.946 56.100 -0.343 0.000 1.005 265 R CB 0.632 30.555 30.300 -0.628 0.000 0.987 265 R HN 0.047 nan 8.270 nan 0.000 0.452 266 E N 4.107 124.187 120.200 -0.200 0.000 2.259 266 E HA 0.184 4.533 4.350 -0.002 0.000 0.281 266 E C -2.168 174.410 176.600 -0.036 0.000 1.027 266 E CA -2.107 54.242 56.400 -0.085 0.000 0.838 266 E CB 0.975 30.665 29.700 -0.017 0.000 1.066 266 E HN 0.287 nan 8.360 nan 0.000 0.401 267 P HA 0.068 nan 4.420 nan 0.000 0.271 267 P C -0.961 176.232 177.300 -0.179 0.000 1.216 267 P CA 0.250 63.204 63.100 -0.244 0.000 0.771 267 P CB 0.609 31.920 31.700 -0.649 0.000 0.864 268 R N 4.033 124.494 120.500 -0.065 0.000 2.643 268 R HA 0.472 4.811 4.340 -0.002 0.000 0.272 268 R C -2.304 174.043 176.300 0.079 0.000 0.995 268 R CA -2.145 53.957 56.100 0.003 0.000 1.032 268 R CB -0.055 30.245 30.300 0.000 0.000 1.126 268 R HN 0.317 nan 8.270 nan 0.000 0.505 269 P HA -0.101 nan 4.420 nan 0.000 0.265 269 P C -0.644 176.788 177.300 0.221 0.000 1.187 269 P CA 0.404 63.603 63.100 0.165 0.000 0.766 269 P CB 0.284 32.047 31.700 0.106 0.000 0.820 270 F N 4.409 124.457 119.950 0.164 0.000 2.518 270 F HA 0.154 4.679 4.527 -0.002 0.000 0.359 270 F C -1.189 174.659 175.800 0.080 0.000 1.118 270 F CA -2.077 55.994 58.000 0.117 0.000 1.287 270 F CB -0.748 38.269 39.000 0.029 0.000 1.132 270 F HN 0.283 nan 8.300 nan 0.000 0.587 271 P HA 0.122 nan 4.420 nan 0.000 0.275 271 P C -1.077 176.234 177.300 0.019 0.000 1.266 271 P CA -0.408 62.753 63.100 0.103 0.000 0.793 271 P CB 0.999 32.696 31.700 -0.004 0.000 1.074 272 K N 0.408 120.768 120.400 -0.065 0.000 2.259 272 K HA 0.495 4.814 4.320 -0.002 0.000 0.252 272 K C -0.652 175.784 176.600 -0.273 0.000 0.936 272 K CA -1.009 55.224 56.287 -0.090 0.000 0.810 272 K CB 1.602 34.086 32.500 -0.027 0.000 1.143 272 K HN 0.327 nan 8.250 nan 0.000 0.427 273 L N 2.585 123.584 121.223 -0.373 0.000 2.287 273 L HA 0.393 4.732 4.340 -0.002 0.000 0.287 273 L C -0.897 175.816 176.870 -0.262 0.000 1.022 273 L CA -0.299 54.199 54.840 -0.570 0.000 0.814 273 L CB 0.905 42.277 42.059 -1.146 0.000 1.217 273 L HN 0.409 nan 8.230 nan 0.000 0.420 274 R N 4.935 125.329 120.500 -0.177 0.000 2.393 274 R HA 0.620 4.959 4.340 -0.002 0.000 0.310 274 R C -0.974 175.281 176.300 -0.075 0.000 0.968 274 R CA -0.289 55.767 56.100 -0.074 0.000 0.867 274 R CB 1.372 31.636 30.300 -0.060 0.000 1.124 274 R HN 0.624 nan 8.270 nan 0.000 0.450 275 I N 5.430 125.950 120.570 -0.083 0.000 2.328 275 I HA 0.115 4.284 4.170 -0.002 0.000 0.287 275 I C 1.022 177.048 176.117 -0.151 0.000 1.012 275 I CA -0.286 60.879 61.300 -0.226 0.000 1.195 275 I CB 1.207 39.007 38.000 -0.334 0.000 1.350 275 I HN 0.535 nan 8.210 nan 0.000 0.464 276 L N 5.567 126.693 121.223 -0.162 0.000 2.046 276 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 276 L C 1.281 178.114 176.870 -0.061 0.000 1.077 276 L CA 1.305 56.092 54.840 -0.089 0.000 0.747 276 L CB -0.541 41.471 42.059 -0.078 0.000 0.896 276 L HN 0.652 nan 8.230 nan 0.000 0.432 277 R N 0.362 120.810 120.500 -0.087 0.000 2.854 277 R HA 0.456 4.795 4.340 -0.002 0.000 0.271 277 R C -0.701 175.612 176.300 0.022 0.000 0.996 277 R CA -0.918 55.160 56.100 -0.038 0.000 0.961 277 R CB 1.554 31.821 30.300 -0.056 0.000 1.182 277 R HN -0.228 nan 8.270 nan 0.000 0.479 278 K N 2.156 122.600 120.400 0.072 0.000 2.267 278 K HA 0.179 4.498 4.320 -0.002 0.000 0.282 278 K C -0.321 176.304 176.600 0.042 0.000 1.078 278 K CA -0.650 55.736 56.287 0.165 0.000 0.903 278 K CB 1.030 33.549 32.500 0.032 0.000 1.111 278 K HN 0.548 nan 8.250 nan 0.000 0.475 279 V N 1.422 121.363 119.914 0.044 0.000 2.617 279 V HA 0.336 4.455 4.120 -0.002 0.000 0.298 279 V C 0.474 176.458 176.094 -0.184 0.000 1.048 279 V CA -0.178 61.991 62.300 -0.218 0.000 0.964 279 V CB 1.748 33.187 31.823 -0.640 0.000 1.004 279 V HN 0.901 nan 8.190 nan 0.000 0.466 280 E N 2.136 122.238 120.200 -0.163 0.000 2.140 280 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 280 E C 0.783 177.320 176.600 -0.105 0.000 0.973 280 E CA 1.083 57.413 56.400 -0.117 0.000 0.829 280 E CB 0.294 29.943 29.700 -0.085 0.000 0.781 280 E HN 0.981 nan 8.360 nan 0.000 0.466 281 T N -2.056 112.425 114.554 -0.123 0.000 2.932 281 T HA 0.316 4.665 4.350 -0.002 0.000 0.289 281 T C 0.743 175.396 174.700 -0.080 0.000 1.039 281 T CA -0.775 61.282 62.100 -0.071 0.000 1.024 281 T CB 1.804 70.650 68.868 -0.037 0.000 1.090 281 T HN -0.060 nan 8.240 nan 0.000 0.496 282 I N 0.574 121.170 120.570 0.043 0.000 2.830 282 I HA 0.038 4.207 4.170 -0.002 0.000 0.263 282 I C 1.181 177.425 176.117 0.212 0.000 1.230 282 I CA 1.302 62.722 61.300 0.200 0.000 1.480 282 I CB -0.281 37.840 38.000 0.202 0.000 1.095 282 I HN 0.760 nan 8.210 nan 0.000 0.455 283 D N -0.393 120.070 120.400 0.106 0.000 2.347 283 D HA -0.113 4.525 4.640 -0.002 0.000 0.213 283 D C 1.363 177.710 176.300 0.078 0.000 0.985 283 D CA 0.536 54.600 54.000 0.107 0.000 0.879 283 D CB 0.027 40.872 40.800 0.075 0.000 0.919 283 D HN 0.256 nan 8.370 nan 0.000 0.526 284 D N -0.820 119.579 120.400 -0.002 0.000 2.339 284 D HA -0.012 4.627 4.640 -0.002 0.000 0.217 284 D C -0.377 175.891 176.300 -0.053 0.000 1.050 284 D CA -0.131 53.835 54.000 -0.057 0.000 0.856 284 D CB 0.071 40.789 40.800 -0.137 0.000 0.922 284 D HN -0.012 nan 8.370 nan 0.000 0.518 285 F N 1.338 121.324 119.950 0.060 0.000 2.504 285 F HA 0.263 4.789 4.527 -0.002 0.000 0.369 285 F C 0.912 176.772 175.800 0.100 0.000 1.082 285 F CA 0.058 58.103 58.000 0.075 0.000 1.216 285 F CB 0.623 39.733 39.000 0.184 0.000 1.108 285 F HN -0.388 nan 8.300 nan 0.000 0.554 286 K N 1.375 121.953 120.400 0.297 0.000 2.295 286 K HA 0.494 4.813 4.320 -0.002 0.000 0.239 286 K C 0.588 177.340 176.600 0.254 0.000 0.991 286 K CA -0.717 55.689 56.287 0.198 0.000 0.845 286 K CB 1.590 34.147 32.500 0.095 0.000 1.197 286 K HN 0.259 nan 8.250 nan 0.000 0.441 287 V N 1.536 121.546 119.914 0.160 0.000 2.407 287 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 287 V C 1.756 177.950 176.094 0.168 0.000 1.055 287 V CA 1.965 64.350 62.300 0.142 0.000 1.049 287 V CB -0.613 31.214 31.823 0.007 0.000 0.662 287 V HN 0.852 nan 8.190 nan 0.000 0.455 288 E N -0.086 120.170 120.200 0.093 0.000 2.516 288 E HA -0.200 4.149 4.350 -0.002 0.000 0.199 288 E C 0.851 177.462 176.600 0.019 0.000 1.069 288 E CA 0.999 57.433 56.400 0.055 0.000 0.876 288 E CB -0.303 29.413 29.700 0.028 0.000 0.843 288 E HN 0.561 nan 8.360 nan 0.000 0.530 289 D N 0.122 120.512 120.400 -0.015 0.000 2.333 289 D HA 0.088 4.727 4.640 -0.002 0.000 0.208 289 D C -0.050 176.020 176.300 -0.383 0.000 0.984 289 D CA 0.362 54.229 54.000 -0.222 0.000 0.873 289 D CB -0.001 40.604 40.800 -0.326 0.000 0.935 289 D HN 0.133 nan 8.370 nan 0.000 0.521 290 F N 0.278 120.221 119.950 -0.012 0.000 2.440 290 F HA 0.502 5.027 4.527 -0.002 0.000 0.328 290 F C 0.423 176.207 175.800 -0.027 0.000 1.070 290 F CA -0.955 57.021 58.000 -0.039 0.000 1.011 290 F CB 1.256 40.245 39.000 -0.019 0.000 1.226 290 F HN -0.413 nan 8.300 nan 0.000 0.491 291 Q N 1.913 121.774 119.800 0.101 0.000 2.280 291 Q HA 0.408 4.747 4.340 -0.002 0.000 0.259 291 Q C -1.918 173.985 176.000 -0.163 0.000 0.964 291 Q CA -0.225 55.574 55.803 -0.007 0.000 0.844 291 Q CB 1.255 29.979 28.738 -0.023 0.000 1.334 291 Q HN 0.503 nan 8.270 nan 0.000 0.423 292 I N 3.194 123.607 120.570 -0.262 0.000 2.342 292 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 292 I C -0.127 175.849 176.117 -0.235 0.000 1.010 292 I CA -0.117 60.908 61.300 -0.457 0.000 1.308 292 I CB 1.459 38.982 38.000 -0.795 0.000 1.400 292 I HN 0.752 nan 8.210 nan 0.000 0.488 293 E N 3.421 123.505 120.200 -0.194 0.000 2.199 293 E HA 0.492 4.841 4.350 -0.002 0.000 0.265 293 E C 0.309 176.890 176.600 -0.033 0.000 0.882 293 E CA -0.361 55.988 56.400 -0.085 0.000 0.759 293 E CB 1.752 31.413 29.700 -0.064 0.000 1.148 293 E HN 0.841 nan 8.360 nan 0.000 0.412 294 G N 3.004 111.809 108.800 0.009 0.000 2.149 294 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.235 294 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.235 294 G C -0.636 174.334 174.900 0.117 0.000 1.018 294 G CA -0.089 45.040 45.100 0.047 0.000 0.728 294 G HN 0.498 nan 8.290 nan 0.000 0.508 295 Y N 1.354 121.619 120.300 -0.060 0.000 2.595 295 Y HA 0.589 5.138 4.550 -0.001 0.000 0.347 295 Y C 0.242 176.125 175.900 -0.028 0.000 1.025 295 Y CA -2.058 56.015 58.100 -0.046 0.000 1.295 295 Y CB 0.550 38.947 38.460 -0.106 0.000 1.147 295 Y HN 0.176 nan 8.280 nan 0.000 0.515 296 N N 8.214 126.806 118.700 -0.179 0.000 2.904 296 N HA 0.340 5.079 4.740 -0.002 0.000 0.257 296 N C -3.156 172.156 175.510 -0.330 0.000 1.363 296 N CA -2.014 50.889 53.050 -0.245 0.000 0.856 296 N CB 0.984 39.395 38.487 -0.127 0.000 1.166 296 N HN 0.266 nan 8.380 nan 0.000 0.499 297 P HA 0.238 nan 4.420 nan 0.000 0.281 297 P C -0.607 176.542 177.300 -0.251 0.000 1.281 297 P CA -0.287 62.604 63.100 -0.349 0.000 0.811 297 P CB 1.323 32.730 31.700 -0.488 0.000 1.154 298 H N 0.128 119.137 119.070 -0.101 0.000 2.562 298 H HA 0.199 4.754 4.556 -0.001 0.000 0.352 298 H C -1.647 173.647 175.328 -0.056 0.000 1.125 298 H CA -1.172 54.838 56.048 -0.063 0.000 1.379 298 H CB 0.196 29.937 29.762 -0.035 0.000 1.464 298 H HN 0.341 nan 8.280 nan 0.000 0.563 299 P HA -0.085 nan 4.420 nan 0.000 0.266 299 P C -0.271 177.049 177.300 0.034 0.000 1.186 299 P CA 0.091 63.204 63.100 0.022 0.000 0.767 299 P CB 0.332 32.039 31.700 0.013 0.000 0.820 300 T N 2.738 117.302 114.554 0.017 0.000 2.901 300 T HA 0.354 4.703 4.350 -0.002 0.000 0.301 300 T C 0.866 175.564 174.700 -0.003 0.000 1.012 300 T CA -0.264 61.844 62.100 0.013 0.000 1.135 300 T CB 0.059 68.928 68.868 0.001 0.000 0.936 300 T HN 0.209 nan 8.240 nan 0.000 0.539 301 I N 0.000 120.565 120.570 -0.008 0.000 2.984 301 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 301 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 301 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494