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_B 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 0.000 176.026 176.000 0.043 0.000 1.003 21 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 21 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 22 H N 1.762 120.811 119.070 -0.035 0.000 2.582 22 H HA 0.224 4.759 4.556 -0.035 0.000 0.345 22 H C 0.877 176.184 175.328 -0.036 0.000 1.104 22 H CA 1.512 57.514 56.048 -0.078 0.000 1.390 22 H CB 1.696 31.380 29.762 -0.130 0.000 1.461 22 H HN 0.932 nan 8.280 nan 0.000 0.551 23 G N 2.838 111.558 108.800 -0.134 0.000 2.471 23 G HA2 -0.209 3.730 3.960 -0.035 0.000 0.219 23 G HA3 -0.209 3.730 3.960 -0.035 0.000 0.219 23 G C 1.279 176.429 174.900 0.417 0.000 1.125 23 G CA 0.461 45.668 45.100 0.178 0.000 0.775 23 G HN 0.747 nan 8.290 nan 0.000 0.548 24 E N -0.153 120.338 120.200 0.486 0.000 2.358 24 E HA 0.079 4.408 4.350 -0.035 0.000 0.195 24 E C 2.279 179.095 176.600 0.360 0.000 1.010 24 E CA -0.074 56.632 56.400 0.511 0.000 0.856 24 E CB -0.123 29.767 29.700 0.316 0.000 0.795 24 E HN 0.431 nan 8.360 nan 0.000 0.504 25 L N 0.503 121.869 121.223 0.237 0.000 2.191 25 L HA -0.199 4.120 4.340 -0.035 0.000 0.212 25 L C 2.494 179.438 176.870 0.124 0.000 1.103 25 L CA 1.047 55.971 54.840 0.139 0.000 0.769 25 L CB -0.309 41.801 42.059 0.086 0.000 0.908 25 L HN 0.247 nan 8.230 nan 0.000 0.438 26 Q N -0.963 118.917 119.800 0.134 0.000 2.084 26 Q HA -0.255 4.064 4.340 -0.035 0.000 0.202 26 Q C 2.124 178.213 176.000 0.149 0.000 0.978 26 Q CA 1.958 57.799 55.803 0.064 0.000 0.844 26 Q CB -0.221 28.471 28.738 -0.076 0.000 0.898 26 Q HN 0.490 nan 8.270 nan 0.000 0.426 27 Y N 0.976 121.397 120.300 0.201 0.000 2.200 27 Y HA -0.187 4.342 4.550 -0.035 0.000 0.290 27 Y C 1.743 177.731 175.900 0.147 0.000 1.137 27 Y CA 1.282 59.522 58.100 0.233 0.000 1.163 27 Y CB -0.167 38.487 38.460 0.323 0.000 0.988 27 Y HN 0.005 nan 8.280 nan 0.000 0.518 28 L N -0.136 121.124 121.223 0.062 0.000 2.093 28 L HA -0.190 4.130 4.340 -0.035 0.000 0.208 28 L C 2.633 179.454 176.870 -0.082 0.000 1.085 28 L CA 1.396 56.201 54.840 -0.058 0.000 0.755 28 L CB -0.495 41.607 42.059 0.071 0.000 0.904 28 L HN 0.150 nan 8.230 nan 0.000 0.435 29 R N -0.383 120.100 120.500 -0.028 0.000 2.115 29 R HA -0.145 4.175 4.340 -0.035 0.000 0.230 29 R C 2.293 178.575 176.300 -0.030 0.000 1.111 29 R CA 1.063 57.150 56.100 -0.022 0.000 0.976 29 R CB -0.163 30.129 30.300 -0.014 0.000 0.870 29 R HN 0.481 nan 8.270 nan 0.000 0.445 30 Q N -0.077 119.683 119.800 -0.066 0.000 2.119 30 Q HA -0.107 4.213 4.340 -0.035 0.000 0.201 30 Q C 2.104 178.065 176.000 -0.066 0.000 0.972 30 Q CA 1.276 57.044 55.803 -0.058 0.000 0.847 30 Q CB 0.150 28.854 28.738 -0.057 0.000 0.903 30 Q HN 0.164 nan 8.270 nan 0.000 0.433 31 V N 0.717 120.520 119.914 -0.186 0.000 2.453 31 V HA -0.227 3.873 4.120 -0.035 0.000 0.247 31 V C 2.055 178.107 176.094 -0.070 0.000 1.048 31 V CA 1.821 64.021 62.300 -0.167 0.000 1.049 31 V CB -0.417 31.238 31.823 -0.281 0.000 0.672 31 V HN 0.374 nan 8.190 nan 0.000 0.457 32 E N -0.184 119.985 120.200 -0.051 0.000 2.072 32 E HA -0.290 4.039 4.350 -0.035 0.000 0.191 32 E C 2.195 178.792 176.600 -0.005 0.000 0.985 32 E CA 1.491 57.877 56.400 -0.023 0.000 0.801 32 E CB -0.140 29.552 29.700 -0.013 0.000 0.750 32 E HN 0.788 nan 8.360 nan 0.000 0.452 33 H N 0.154 119.182 119.070 -0.069 0.000 2.387 33 H HA -0.054 4.481 4.556 -0.035 0.000 0.299 33 H C 1.837 177.121 175.328 -0.073 0.000 1.090 33 H CA 1.870 57.878 56.048 -0.067 0.000 1.332 33 H CB -0.002 29.723 29.762 -0.062 0.000 1.386 33 H HN 0.184 nan 8.280 nan 0.000 0.516 34 I N -0.350 120.199 120.570 -0.036 0.000 2.439 34 I HA -0.212 3.937 4.170 -0.035 0.000 0.251 34 I C 2.009 178.058 176.117 -0.114 0.000 1.139 34 I CA 0.949 62.204 61.300 -0.075 0.000 1.438 34 I CB -0.151 37.851 38.000 0.004 0.000 1.085 34 I HN 0.367 nan 8.210 nan 0.000 0.427 35 M N -0.422 119.123 119.600 -0.091 0.000 2.288 35 M HA -0.090 4.370 4.480 -0.035 0.000 0.266 35 M C 2.421 178.649 176.300 -0.119 0.000 1.072 35 M CA 1.268 56.520 55.300 -0.079 0.000 1.132 35 M CB -0.235 32.338 32.600 -0.045 0.000 1.386 35 M HN 0.143 nan 8.290 nan 0.000 0.432 36 R N -0.158 120.244 120.500 -0.162 0.000 2.057 36 R HA -0.019 4.300 4.340 -0.035 0.000 0.224 36 R C 1.469 177.605 176.300 -0.273 0.000 1.136 36 R CA 1.326 57.316 56.100 -0.184 0.000 0.968 36 R CB 0.133 30.339 30.300 -0.157 0.000 0.863 36 R HN 0.372 nan 8.270 nan 0.000 0.433 37 C N 0.540 119.579 119.300 -0.435 0.000 3.038 37 C HA 0.410 4.849 4.460 -0.035 0.000 0.279 37 C C 1.128 175.750 174.990 -0.614 0.000 1.276 37 C CA -0.824 57.881 59.018 -0.522 0.000 1.697 37 C CB -0.319 27.043 27.740 -0.631 0.000 2.032 37 C HN 0.529 nan 8.230 nan 0.000 0.636 38 G N 0.167 108.695 108.800 -0.455 0.000 2.667 38 G HA2 0.436 4.376 3.960 -0.035 0.000 0.250 38 G HA3 0.436 4.376 3.960 -0.035 0.000 0.250 38 G C -0.890 173.718 174.900 -0.488 0.000 1.212 38 G CA 0.165 45.044 45.100 -0.368 0.000 0.874 38 G HN 0.253 nan 8.290 nan 0.000 0.561 39 F N -0.595 119.346 119.950 -0.015 0.000 2.495 39 F HA 0.389 4.895 4.527 -0.035 0.000 0.327 39 F C 0.747 176.537 175.800 -0.016 0.000 1.103 39 F CA -0.908 57.084 58.000 -0.015 0.000 0.949 39 F CB 2.251 41.245 39.000 -0.010 0.000 1.142 39 F HN 0.137 nan 8.300 nan 0.000 0.457 40 K N 4.097 124.607 120.400 0.184 0.000 2.237 40 K HA 0.106 4.405 4.320 -0.035 0.000 0.283 40 K C -0.130 176.513 176.600 0.072 0.000 1.080 40 K CA 0.117 56.459 56.287 0.090 0.000 0.965 40 K CB 0.353 32.891 32.500 0.064 0.000 1.098 40 K HN 0.676 nan 8.250 nan 0.000 0.434 41 K N 1.730 122.157 120.400 0.046 0.000 2.288 41 K HA 0.240 4.539 4.320 -0.035 0.000 0.234 41 K C -0.090 176.499 176.600 -0.018 0.000 1.037 41 K CA -0.721 55.571 56.287 0.008 0.000 0.914 41 K CB 1.029 33.530 32.500 0.002 0.000 1.197 41 K HN 0.272 nan 8.250 nan 0.000 0.471 42 E N 0.294 120.476 120.200 -0.030 0.000 2.285 42 E HA 0.267 4.596 4.350 -0.035 0.000 0.254 42 E C -1.008 175.566 176.600 -0.044 0.000 1.011 42 E CA -0.471 55.915 56.400 -0.024 0.000 0.873 42 E CB 1.185 30.879 29.700 -0.009 0.000 1.229 42 E HN 0.546 nan 8.360 nan 0.000 0.422 43 D N -1.016 119.380 120.400 -0.006 0.000 2.559 43 D HA 0.198 4.817 4.640 -0.035 0.000 0.250 43 D C 0.556 176.886 176.300 0.050 0.000 1.135 43 D CA -0.338 53.671 54.000 0.015 0.000 0.955 43 D CB 1.542 42.394 40.800 0.086 0.000 1.442 43 D HN 0.330 nan 8.370 nan 0.000 0.471 44 R N -0.941 119.603 120.500 0.073 0.000 2.153 44 R HA -0.004 4.315 4.340 -0.035 0.000 0.218 44 R C 1.784 178.140 176.300 0.092 0.000 1.072 44 R CA 1.527 57.674 56.100 0.077 0.000 0.990 44 R CB -0.728 29.629 30.300 0.095 0.000 0.889 44 R HN 0.338 nan 8.270 nan 0.000 0.452 45 T N -2.853 111.776 114.554 0.126 0.000 3.014 45 T HA 0.169 4.499 4.350 -0.035 0.000 0.263 45 T C 1.597 176.354 174.700 0.094 0.000 1.078 45 T CA 0.409 62.582 62.100 0.121 0.000 1.135 45 T CB -0.029 68.926 68.868 0.146 0.000 0.895 45 T HN 0.479 nan 8.240 nan 0.000 0.480 46 G N 0.587 109.443 108.800 0.095 0.000 2.147 46 G HA2 -0.267 3.673 3.960 -0.035 0.000 0.244 46 G HA3 -0.267 3.673 3.960 -0.035 0.000 0.244 46 G C 0.651 175.599 174.900 0.080 0.000 1.005 46 G CA 0.516 45.658 45.100 0.069 0.000 0.713 46 G HN 0.568 nan 8.290 nan 0.000 0.515 47 T N -0.085 114.546 114.554 0.129 0.000 3.057 47 T HA 0.463 4.793 4.350 -0.035 0.000 0.254 47 T C 1.501 176.288 174.700 0.144 0.000 1.094 47 T CA 1.344 63.528 62.100 0.140 0.000 1.088 47 T CB 0.259 69.228 68.868 0.170 0.000 0.934 47 T HN 2.167 nan 8.240 nan 0.000 0.497 48 G N 2.087 110.954 108.800 0.113 0.000 3.019 48 G HA2 0.055 3.994 3.960 -0.035 0.000 0.686 48 G HA3 0.055 3.994 3.960 -0.035 0.000 0.686 48 G C -0.227 174.673 174.900 0.001 0.000 1.056 48 G CA -0.538 44.591 45.100 0.049 0.000 0.774 48 G HN 0.716 nan 8.290 nan 0.000 0.583 49 T N -0.623 113.885 114.554 -0.075 0.000 2.864 49 T HA 0.776 5.105 4.350 -0.035 0.000 0.299 49 T C -0.273 174.403 174.700 -0.041 0.000 1.166 49 T CA -1.061 60.954 62.100 -0.142 0.000 1.007 49 T CB 2.169 70.843 68.868 -0.323 0.000 1.219 49 T HN 1.005 nan 8.240 nan 0.000 0.506 50 L N 1.961 123.178 121.223 -0.011 0.000 2.280 50 L HA 0.668 4.988 4.340 -0.035 0.000 0.287 50 L C 0.006 176.909 176.870 0.056 0.000 1.023 50 L CA -0.621 54.232 54.840 0.021 0.000 0.819 50 L CB 1.635 43.699 42.059 0.008 0.000 1.212 50 L HN 0.857 nan 8.230 nan 0.000 0.420 51 S N 2.658 118.410 115.700 0.087 0.000 2.542 51 S HA 0.823 5.272 4.470 -0.035 0.000 0.293 51 S C -0.899 173.805 174.600 0.173 0.000 1.089 51 S CA -0.458 57.825 58.200 0.139 0.000 0.961 51 S CB 2.019 65.296 63.200 0.128 0.000 1.062 51 S HN 0.250 nan 8.310 nan 0.000 0.483 52 V N 3.492 123.520 119.914 0.191 0.000 2.962 52 V HA 0.666 4.765 4.120 -0.035 0.000 0.313 52 V C -1.434 174.831 176.094 0.286 0.000 1.099 52 V CA -0.754 61.678 62.300 0.220 0.000 0.971 52 V CB 2.043 33.970 31.823 0.174 0.000 1.028 52 V HN 0.860 nan 8.190 nan 0.000 0.430 53 F N 2.420 122.434 119.950 0.106 0.000 2.499 53 F HA 0.760 5.266 4.527 -0.035 0.000 0.333 53 F C 0.327 176.152 175.800 0.042 0.000 1.138 53 F CA 0.100 58.141 58.000 0.069 0.000 0.945 53 F CB 1.492 40.534 39.000 0.071 0.000 1.181 53 F HN 0.817 nan 8.300 nan 0.000 0.435 54 G N 6.885 115.361 108.800 -0.539 0.000 2.897 54 G HA2 -0.067 3.872 3.960 -0.035 0.000 0.436 54 G HA3 -0.067 3.872 3.960 -0.035 0.000 0.436 54 G C -1.232 173.521 174.900 -0.245 0.000 1.079 54 G CA -0.332 44.487 45.100 -0.468 0.000 1.090 54 G HN 0.705 nan 8.290 nan 0.000 0.480 55 M N 0.827 120.273 119.600 -0.257 0.000 2.631 55 M HA 0.738 5.197 4.480 -0.035 0.000 0.288 55 M C -0.286 175.873 176.300 -0.235 0.000 1.260 55 M CA -0.876 54.299 55.300 -0.208 0.000 0.842 55 M CB 2.859 35.359 32.600 -0.167 0.000 1.743 55 M HN 0.576 nan 8.290 nan 0.000 0.461 56 Q N 0.742 120.423 119.800 -0.198 0.000 2.353 56 Q HA 0.825 5.144 4.340 -0.035 0.000 0.275 56 Q C -2.332 173.565 176.000 -0.171 0.000 1.029 56 Q CA -0.568 55.116 55.803 -0.199 0.000 0.848 56 Q CB 2.954 31.585 28.738 -0.179 0.000 1.390 56 Q HN 0.887 nan 8.270 nan 0.000 0.401 57 A N 2.889 125.605 122.820 -0.174 0.000 2.539 57 A HA 0.825 5.124 4.320 -0.035 0.000 0.296 57 A C -1.729 175.668 177.584 -0.312 0.000 1.073 57 A CA -0.702 51.193 52.037 -0.236 0.000 0.700 57 A CB 2.113 20.992 19.000 -0.201 0.000 1.296 57 A HN 0.691 nan 8.150 nan 0.000 0.405 58 R N 1.113 121.369 120.500 -0.407 0.000 2.476 58 R HA 0.578 4.898 4.340 -0.035 0.000 0.305 58 R C -2.117 173.971 176.300 -0.354 0.000 0.965 58 R CA -0.331 55.592 56.100 -0.296 0.000 0.867 58 R CB 0.953 31.148 30.300 -0.174 0.000 1.176 58 R HN 0.703 nan 8.270 nan 0.000 0.447 59 Y N 1.736 122.055 120.300 0.031 0.000 2.334 59 Y HA 0.244 4.773 4.550 -0.034 0.000 0.336 59 Y C 0.495 176.453 175.900 0.097 0.000 0.960 59 Y CA -0.440 57.722 58.100 0.104 0.000 1.164 59 Y CB 2.194 40.742 38.460 0.147 0.000 1.155 59 Y HN 0.463 nan 8.280 nan 0.000 0.478 60 S N 3.874 119.701 115.700 0.211 0.000 2.510 60 S HA 0.234 4.683 4.470 -0.035 0.000 0.279 60 S C 0.578 175.272 174.600 0.156 0.000 1.284 60 S CA -0.349 57.941 58.200 0.150 0.000 1.059 60 S CB 0.191 63.458 63.200 0.111 0.000 0.901 60 S HN 0.768 nan 8.310 nan 0.000 0.491 61 L N 4.803 126.102 121.223 0.126 0.000 2.667 61 L HA 0.299 4.619 4.340 -0.035 0.000 0.232 61 L C 0.821 177.755 176.870 0.107 0.000 1.138 61 L CA -0.077 54.838 54.840 0.126 0.000 0.921 61 L CB -0.069 42.026 42.059 0.061 0.000 1.180 61 L HN 0.479 nan 8.230 nan 0.000 0.487 62 R N 1.231 121.786 120.500 0.091 0.000 2.357 62 R HA 0.056 4.375 4.340 -0.035 0.000 0.330 62 R C -0.180 176.188 176.300 0.114 0.000 1.102 62 R CA 0.010 56.157 56.100 0.077 0.000 0.974 62 R CB -0.194 30.142 30.300 0.059 0.000 1.002 62 R HN 0.074 nan 8.270 nan 0.000 0.463 63 D N 1.217 121.702 120.400 0.142 0.000 2.945 63 D HA -0.200 4.419 4.640 -0.035 0.000 0.225 63 D C -0.824 175.581 176.300 0.176 0.000 1.158 63 D CA 1.898 55.991 54.000 0.154 0.000 0.805 63 D CB -0.322 40.540 40.800 0.104 0.000 1.098 63 D HN 0.811 nan 8.370 nan 0.000 0.426 64 E N -1.466 118.874 120.200 0.234 0.000 2.401 64 E HA 0.470 4.799 4.350 -0.035 0.000 0.280 64 E C -1.325 175.407 176.600 0.221 0.000 1.039 64 E CA -1.061 55.469 56.400 0.217 0.000 0.814 64 E CB 0.824 30.662 29.700 0.229 0.000 1.275 64 E HN 0.022 nan 8.360 nan 0.000 0.448 65 F N 2.473 122.351 119.950 -0.121 0.000 2.477 65 F HA 0.419 4.925 4.527 -0.035 0.000 0.335 65 F C -2.191 173.198 175.800 -0.685 0.000 1.130 65 F CA -2.584 55.212 58.000 -0.341 0.000 0.948 65 F CB 2.213 40.913 39.000 -0.499 0.000 1.154 65 F HN 0.237 nan 8.300 nan 0.000 0.439 66 P HA 0.006 nan 4.420 nan 0.000 0.237 66 P C -0.527 176.124 177.300 -1.082 0.000 1.701 66 P CA 0.525 62.666 63.100 -1.599 0.000 0.955 66 P CB -0.158 30.892 31.700 -1.083 0.000 1.937 67 L N 2.111 122.922 121.223 -0.686 0.000 2.261 67 L HA 0.259 4.579 4.340 -0.035 0.000 0.289 67 L C 0.873 177.783 176.870 0.066 0.000 1.059 67 L CA -0.961 53.711 54.840 -0.280 0.000 0.816 67 L CB 0.776 42.595 42.059 -0.399 0.000 1.191 67 L HN 0.034 nan 8.230 nan 0.000 0.431 68 L N 3.654 124.937 121.223 0.100 0.000 2.559 68 L HA -0.050 4.269 4.340 -0.035 0.000 0.282 68 L C 1.497 178.602 176.870 0.392 0.000 1.232 68 L CA 0.312 55.320 54.840 0.280 0.000 0.885 68 L CB 0.578 42.659 42.059 0.037 0.000 1.131 68 L HN 0.712 nan 8.230 nan 0.000 0.498 69 T N -4.302 110.467 114.554 0.359 0.000 2.990 69 T HA -0.059 4.270 4.350 -0.035 0.000 0.249 69 T C 1.495 176.332 174.700 0.228 0.000 1.039 69 T CA 0.442 62.693 62.100 0.251 0.000 1.036 69 T CB -0.092 68.885 68.868 0.182 0.000 0.994 69 T HN 0.729 nan 8.240 nan 0.000 0.489 70 T N -0.658 114.019 114.554 0.204 0.000 3.113 70 T HA 0.186 4.515 4.350 -0.035 0.000 0.263 70 T C 0.444 175.220 174.700 0.127 0.000 1.143 70 T CA 0.173 62.364 62.100 0.151 0.000 1.090 70 T CB -0.231 68.680 68.868 0.071 0.000 0.922 70 T HN 0.490 nan 8.240 nan 0.000 0.521 71 K N 0.651 121.140 120.400 0.150 0.000 2.570 71 K HA 0.279 4.579 4.320 -0.035 0.000 0.256 71 K C -1.261 175.426 176.600 0.145 0.000 0.939 71 K CA -0.728 55.632 56.287 0.122 0.000 0.833 71 K CB 2.017 34.578 32.500 0.102 0.000 1.318 71 K HN 0.106 nan 8.250 nan 0.000 0.433 72 R N 3.479 124.053 120.500 0.123 0.000 2.421 72 R HA 0.166 4.486 4.340 -0.035 0.000 0.305 72 R C -0.845 175.596 176.300 0.235 0.000 1.039 72 R CA -0.174 56.030 56.100 0.173 0.000 1.003 72 R CB 0.442 30.803 30.300 0.102 0.000 0.959 72 R HN 0.257 nan 8.270 nan 0.000 0.427 73 V N 6.221 126.335 119.914 0.334 0.000 2.481 73 V HA 0.150 4.249 4.120 -0.035 0.000 0.286 73 V C 0.087 176.397 176.094 0.361 0.000 1.042 73 V CA -0.712 61.761 62.300 0.288 0.000 0.928 73 V CB 1.124 33.054 31.823 0.179 0.000 0.986 73 V HN 0.619 nan 8.190 nan 0.000 0.462 74 F N 5.486 125.553 119.950 0.194 0.000 2.604 74 F HA 0.067 4.572 4.527 -0.036 0.000 0.337 74 F C 1.018 176.881 175.800 0.104 0.000 1.294 74 F CA -0.804 57.297 58.000 0.168 0.000 1.066 74 F CB -0.230 38.879 39.000 0.182 0.000 1.391 74 F HN 0.812 nan 8.300 nan 0.000 0.652 75 W N 5.597 126.788 121.300 -0.181 0.000 2.363 75 W HA -0.235 4.405 4.660 -0.032 0.000 0.296 75 W C 1.770 177.952 176.519 -0.561 0.000 1.212 75 W CA 1.494 58.602 57.345 -0.394 0.000 1.260 75 W CB 0.001 29.265 29.460 -0.325 0.000 1.131 75 W HN 0.522 nan 8.180 nan 0.000 0.530 76 K N 0.462 120.351 120.400 -0.851 0.000 2.103 76 K HA -0.152 4.148 4.320 -0.035 0.000 0.207 76 K C 2.218 178.177 176.600 -1.068 0.000 1.048 76 K CA 1.920 57.622 56.287 -0.976 0.000 0.930 76 K CB -0.796 31.243 32.500 -0.768 0.000 0.716 76 K HN 0.203 nan 8.250 nan 0.000 0.444 77 G N 0.740 108.707 108.800 -1.390 0.000 2.421 77 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.216 77 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.216 77 G C 1.459 176.122 174.900 -0.396 0.000 1.171 77 G CA 0.991 45.718 45.100 -0.621 0.000 0.775 77 G HN 0.333 nan 8.290 nan 0.000 0.543 78 V N -0.127 119.310 119.914 -0.794 0.000 2.548 78 V HA 0.002 4.101 4.120 -0.035 0.000 0.249 78 V C 2.471 178.070 176.094 -0.826 0.000 1.055 78 V CA 1.860 63.587 62.300 -0.956 0.000 1.065 78 V CB -0.226 30.912 31.823 -1.142 0.000 0.681 78 V HN 0.217 nan 8.190 nan 0.000 0.462 79 L N 0.846 121.414 121.223 -1.092 0.000 2.005 79 L HA 0.006 4.325 4.340 -0.035 0.000 0.207 79 L C 2.639 179.126 176.870 -0.637 0.000 1.072 79 L CA 2.207 56.407 54.840 -1.067 0.000 0.744 79 L CB -1.117 40.105 42.059 -1.395 0.000 0.895 79 L HN 0.322 nan 8.230 nan 0.000 0.433 80 E N -0.209 119.663 120.200 -0.546 0.000 2.110 80 E HA -0.266 4.064 4.350 -0.035 0.000 0.193 80 E C 2.062 178.501 176.600 -0.269 0.000 0.988 80 E CA 1.256 57.450 56.400 -0.343 0.000 0.804 80 E CB -0.156 29.352 29.700 -0.320 0.000 0.745 80 E HN 0.666 nan 8.360 nan 0.000 0.458 81 E N 0.407 120.408 120.200 -0.332 0.000 2.106 81 E HA -0.162 4.167 4.350 -0.035 0.000 0.192 81 E C 2.122 178.419 176.600 -0.505 0.000 0.984 81 E CA 0.429 56.630 56.400 -0.331 0.000 0.806 81 E CB 0.061 29.607 29.700 -0.257 0.000 0.750 81 E HN 0.064 nan 8.360 nan 0.000 0.458 82 L N 0.777 121.750 121.223 -0.417 0.000 2.072 82 L HA -0.092 4.227 4.340 -0.035 0.000 0.205 82 L C 2.184 179.025 176.870 -0.048 0.000 1.079 82 L CA 1.265 55.954 54.840 -0.251 0.000 0.752 82 L CB -0.235 41.686 42.059 -0.230 0.000 0.906 82 L HN 0.176 nan 8.230 nan 0.000 0.436 83 L N -2.271 118.911 121.223 -0.068 0.000 2.201 83 L HA -0.210 4.110 4.340 -0.035 0.000 0.212 83 L C 2.217 179.179 176.870 0.154 0.000 1.105 83 L CA 0.981 55.854 54.840 0.056 0.000 0.775 83 L CB -0.597 41.478 42.059 0.028 0.000 0.913 83 L HN 0.496 nan 8.230 nan 0.000 0.440 84 W N 0.158 121.398 121.300 -0.099 0.000 2.418 84 W HA -0.137 4.501 4.660 -0.038 0.000 0.292 84 W C 2.135 178.708 176.519 0.090 0.000 1.213 84 W CA 0.894 58.217 57.345 -0.037 0.000 1.283 84 W CB -0.122 29.269 29.460 -0.115 0.000 1.119 84 W HN -0.028 nan 8.180 nan 0.000 0.542 85 F N 0.624 120.570 119.950 -0.006 0.000 2.084 85 F HA -0.125 4.380 4.527 -0.037 0.000 0.296 85 F C 2.302 178.041 175.800 -0.101 0.000 1.111 85 F CA 1.221 59.050 58.000 -0.285 0.000 1.224 85 F CB -1.467 37.269 39.000 -0.441 0.000 0.991 85 F HN -0.190 nan 8.300 nan 0.000 0.471 86 I N -0.173 120.584 120.570 0.313 0.000 2.264 86 I HA -0.326 3.823 4.170 -0.035 0.000 0.248 86 I C 2.370 178.601 176.117 0.191 0.000 1.111 86 I CA 1.399 62.881 61.300 0.304 0.000 1.382 86 I CB -0.488 37.681 38.000 0.281 0.000 1.060 86 I HN 0.076 nan 8.210 nan 0.000 0.418 87 K N 0.734 121.219 120.400 0.143 0.000 2.283 87 K HA -0.095 4.205 4.320 -0.035 0.000 0.202 87 K C 1.377 178.033 176.600 0.094 0.000 1.048 87 K CA 1.008 57.365 56.287 0.117 0.000 0.948 87 K CB -0.044 32.528 32.500 0.119 0.000 0.742 87 K HN 0.479 nan 8.250 nan 0.000 0.458 88 G N 0.324 109.148 108.800 0.042 0.000 2.176 88 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.253 88 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.253 88 G C 0.083 174.981 174.900 -0.005 0.000 0.979 88 G CA 0.482 45.615 45.100 0.055 0.000 0.641 88 G HN 0.383 nan 8.290 nan 0.000 0.530 89 S N 0.172 115.771 115.700 -0.168 0.000 2.562 89 S HA 0.512 4.961 4.470 -0.035 0.000 0.281 89 S C 1.536 175.862 174.600 -0.457 0.000 1.333 89 S CA 1.338 59.408 58.200 -0.217 0.000 1.052 89 S CB 0.771 63.878 63.200 -0.155 0.000 0.884 89 S HN 1.217 nan 8.310 nan 0.000 0.506 90 T N 0.852 115.336 114.554 -0.117 0.000 3.111 90 T HA 0.255 4.584 4.350 -0.035 0.000 0.284 90 T C 0.037 174.847 174.700 0.183 0.000 0.983 90 T CA -0.565 61.484 62.100 -0.084 0.000 0.900 90 T CB -0.275 68.575 68.868 -0.030 0.000 1.132 90 T HN 0.453 nan 8.240 nan 0.000 0.531 91 N N 1.590 120.485 118.700 0.325 0.000 2.414 91 N HA 0.548 5.267 4.740 -0.035 0.000 0.256 91 N C 1.206 177.033 175.510 0.527 0.000 1.029 91 N CA -0.001 53.264 53.050 0.358 0.000 0.948 91 N CB 1.459 40.109 38.487 0.273 0.000 1.102 91 N HN 0.277 nan 8.380 nan 0.000 0.496 92 A N 4.945 127.976 122.820 0.352 0.000 1.969 92 A HA -0.092 4.207 4.320 -0.035 0.000 0.218 92 A C 1.814 179.433 177.584 0.057 0.000 1.169 92 A CA 1.102 53.257 52.037 0.198 0.000 0.635 92 A CB -0.149 18.950 19.000 0.165 0.000 0.810 92 A HN 0.724 nan 8.150 nan 0.000 0.445 93 K N -0.308 120.150 120.400 0.097 0.000 2.211 93 K HA -0.140 4.159 4.320 -0.035 0.000 0.203 93 K C 1.757 178.382 176.600 0.042 0.000 1.050 93 K CA 1.328 57.646 56.287 0.052 0.000 0.945 93 K CB -0.074 32.465 32.500 0.065 0.000 0.732 93 K HN 0.665 nan 8.250 nan 0.000 0.451 94 E N 1.081 121.348 120.200 0.112 0.000 2.204 94 E HA -0.145 4.184 4.350 -0.035 0.000 0.194 94 E C 1.731 178.321 176.600 -0.017 0.000 0.989 94 E CA 0.467 56.946 56.400 0.132 0.000 0.824 94 E CB 0.108 30.002 29.700 0.323 0.000 0.756 94 E HN 0.096 nan 8.360 nan 0.000 0.477 95 L N -0.635 120.438 121.223 -0.251 0.000 2.298 95 L HA 0.160 4.479 4.340 -0.035 0.000 0.209 95 L C 2.122 178.832 176.870 -0.267 0.000 1.084 95 L CA 1.109 55.651 54.840 -0.496 0.000 0.816 95 L CB -0.310 41.074 42.059 -1.126 0.000 0.967 95 L HN 0.025 nan 8.230 nan 0.000 0.460 96 S N -0.759 114.838 115.700 -0.171 0.000 2.402 96 S HA -0.132 4.317 4.470 -0.035 0.000 0.229 96 S C 1.984 176.547 174.600 -0.062 0.000 1.021 96 S CA 1.216 59.357 58.200 -0.099 0.000 0.974 96 S CB -0.382 62.783 63.200 -0.058 0.000 0.800 96 S HN 0.731 nan 8.310 nan 0.000 0.484 97 S N -0.194 115.478 115.700 -0.046 0.000 2.595 97 S HA 0.115 4.564 4.470 -0.035 0.000 0.235 97 S C 0.974 175.557 174.600 -0.029 0.000 0.974 97 S CA 0.473 58.659 58.200 -0.023 0.000 0.942 97 S CB -0.270 62.928 63.200 -0.002 0.000 0.766 97 S HN 0.412 nan 8.310 nan 0.000 0.536 98 K N 0.275 120.642 120.400 -0.054 0.000 2.438 98 K HA 0.410 4.709 4.320 -0.035 0.000 0.205 98 K C 0.984 177.557 176.600 -0.045 0.000 1.033 98 K CA 0.330 56.583 56.287 -0.057 0.000 1.089 98 K CB 0.605 33.051 32.500 -0.090 0.000 0.857 98 K HN 0.339 nan 8.250 nan 0.000 0.522 99 G N 0.607 109.392 108.800 -0.024 0.000 2.143 99 G HA2 -0.223 3.716 3.960 -0.035 0.000 0.248 99 G HA3 -0.223 3.716 3.960 -0.035 0.000 0.248 99 G C -0.130 174.812 174.900 0.070 0.000 0.991 99 G CA 0.185 45.297 45.100 0.020 0.000 0.689 99 G HN 0.132 nan 8.290 nan 0.000 0.522 100 V N 0.409 120.323 119.914 -0.000 0.000 2.257 100 V HA 0.408 4.507 4.120 -0.035 0.000 0.269 100 V C 1.193 177.238 176.094 -0.083 0.000 1.040 100 V CA -0.541 61.771 62.300 0.020 0.000 0.813 100 V CB 1.070 32.828 31.823 -0.109 0.000 1.065 100 V HN 0.287 nan 8.190 nan 0.000 0.457 101 R N 2.758 123.216 120.500 -0.071 0.000 2.319 101 R HA 0.179 4.498 4.340 -0.035 0.000 0.204 101 R C 2.018 178.210 176.300 -0.179 0.000 0.954 101 R CA 0.232 56.264 56.100 -0.113 0.000 1.066 101 R CB -0.386 29.855 30.300 -0.099 0.000 0.991 101 R HN 0.896 nan 8.270 nan 0.000 0.486 102 I N -3.023 117.379 120.570 -0.281 0.000 2.381 102 I HA -0.215 3.934 4.170 -0.035 0.000 0.255 102 I C 0.685 176.475 176.117 -0.544 0.000 1.140 102 I CA 1.540 62.530 61.300 -0.515 0.000 1.404 102 I CB -0.176 37.349 38.000 -0.791 0.000 1.075 102 I HN 0.162 nan 8.210 nan 0.000 0.433 103 W N 0.859 122.066 121.300 -0.155 0.000 2.991 103 W HA 0.231 4.874 4.660 -0.030 0.000 0.391 103 W C 1.407 177.861 176.519 -0.109 0.000 1.054 103 W CA -0.842 56.435 57.345 -0.113 0.000 1.856 103 W CB 0.147 29.564 29.460 -0.072 0.000 1.132 103 W HN 0.001 nan 8.180 nan 0.000 0.601 104 D N 1.157 121.592 120.400 0.058 0.000 2.104 104 D HA -0.208 4.411 4.640 -0.035 0.000 0.194 104 D C 2.311 178.617 176.300 0.010 0.000 0.994 104 D CA 2.004 56.018 54.000 0.023 0.000 0.830 104 D CB -0.528 40.260 40.800 -0.019 0.000 0.959 104 D HN 0.109 nan 8.370 nan 0.000 0.452 105 A N 0.411 123.209 122.820 -0.037 0.000 1.972 105 A HA -0.185 4.115 4.320 -0.035 0.000 0.219 105 A C 1.869 179.296 177.584 -0.261 0.000 1.169 105 A CA 1.532 53.508 52.037 -0.101 0.000 0.635 105 A CB -0.610 18.314 19.000 -0.128 0.000 0.810 105 A HN 0.184 nan 8.150 nan 0.000 0.446 106 N N -0.517 118.027 118.700 -0.261 0.000 2.457 106 N HA 0.065 4.784 4.740 -0.035 0.000 0.180 106 N C 1.359 176.863 175.510 -0.009 0.000 1.050 106 N CA 1.003 53.795 53.050 -0.430 0.000 0.906 106 N CB -0.024 38.377 38.487 -0.144 0.000 0.968 106 N HN 0.446 nan 8.380 nan 0.000 0.445 107 G N -0.737 108.101 108.800 0.063 0.000 3.192 107 G HA2 0.032 3.971 3.960 -0.035 0.000 0.239 107 G HA3 0.032 3.971 3.960 -0.035 0.000 0.239 107 G C 0.190 175.172 174.900 0.137 0.000 1.084 107 G CA -0.214 44.962 45.100 0.127 0.000 0.784 107 G HN 0.309 nan 8.290 nan 0.000 0.540 108 S N -0.106 115.673 115.700 0.133 0.000 2.593 108 S HA 0.271 4.720 4.470 -0.035 0.000 0.269 108 S C 1.541 176.241 174.600 0.166 0.000 1.334 108 S CA -0.262 58.015 58.200 0.129 0.000 1.015 108 S CB 1.983 65.247 63.200 0.107 0.000 0.912 108 S HN 0.140 nan 8.310 nan 0.000 0.541 109 R N 1.513 122.086 120.500 0.121 0.000 2.096 109 R HA -0.144 4.175 4.340 -0.035 0.000 0.240 109 R C 1.204 177.572 176.300 0.115 0.000 1.139 109 R CA 2.582 58.747 56.100 0.109 0.000 0.952 109 R CB -1.469 28.876 30.300 0.075 0.000 0.854 109 R HN 0.882 nan 8.270 nan 0.000 0.436 110 D N -0.833 119.638 120.400 0.119 0.000 2.144 110 D HA -0.121 4.498 4.640 -0.035 0.000 0.200 110 D C 1.554 177.934 176.300 0.132 0.000 0.978 110 D CA 1.271 55.334 54.000 0.105 0.000 0.833 110 D CB -0.323 40.537 40.800 0.100 0.000 0.961 110 D HN 0.266 nan 8.370 nan 0.000 0.470 111 F N 0.849 120.830 119.950 0.052 0.000 2.163 111 F HA 0.063 4.567 4.527 -0.038 0.000 0.297 111 F C 1.821 177.667 175.800 0.078 0.000 1.094 111 F CA 0.896 58.933 58.000 0.062 0.000 1.290 111 F CB -0.003 39.045 39.000 0.079 0.000 1.017 111 F HN -0.118 nan 8.300 nan 0.000 0.483 112 L N -0.276 121.099 121.223 0.253 0.000 2.093 112 L HA -0.203 4.117 4.340 -0.035 0.000 0.208 112 L C 1.983 178.894 176.870 0.070 0.000 1.085 112 L CA 1.223 56.203 54.840 0.233 0.000 0.755 112 L CB -0.794 41.429 42.059 0.272 0.000 0.904 112 L HN 0.066 nan 8.230 nan 0.000 0.435 113 D N -0.228 120.188 120.400 0.028 0.000 2.117 113 D HA -0.151 4.468 4.640 -0.035 0.000 0.198 113 D C 2.408 178.633 176.300 -0.124 0.000 0.982 113 D CA 1.703 55.685 54.000 -0.030 0.000 0.828 113 D CB -0.120 40.677 40.800 -0.004 0.000 0.967 113 D HN 0.316 nan 8.370 nan 0.000 0.464 114 S N 0.049 115.651 115.700 -0.165 0.000 2.419 114 S HA -0.075 4.375 4.470 -0.035 0.000 0.233 114 S C 1.996 176.404 174.600 -0.321 0.000 1.016 114 S CA 0.554 58.617 58.200 -0.227 0.000 0.974 114 S CB -0.462 62.589 63.200 -0.249 0.000 0.786 114 S HN 0.251 nan 8.310 nan 0.000 0.492 115 L N 0.629 121.599 121.223 -0.421 0.000 2.558 115 L HA 0.315 4.634 4.340 -0.035 0.000 0.225 115 L C 1.823 178.246 176.870 -0.744 0.000 1.128 115 L CA 0.466 54.977 54.840 -0.548 0.000 0.868 115 L CB -0.482 41.249 42.059 -0.546 0.000 1.006 115 L HN 0.639 nan 8.230 nan 0.000 0.454 116 G N -0.360 108.103 108.800 -0.562 0.000 2.148 116 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.203 116 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.203 116 G C -0.030 174.623 174.900 -0.412 0.000 0.993 116 G CA -0.571 44.247 45.100 -0.470 0.000 0.661 116 G HN 0.163 nan 8.290 nan 0.000 0.518 117 F N 2.074 122.000 119.950 -0.040 0.000 2.611 117 F HA 0.493 5.000 4.527 -0.035 0.000 0.321 117 F C 1.584 177.382 175.800 -0.004 0.000 1.208 117 F CA -0.374 57.616 58.000 -0.017 0.000 1.249 117 F CB 0.651 39.647 39.000 -0.007 0.000 1.514 117 F HN 0.043 nan 8.300 nan 0.000 0.561 118 S N 0.412 116.178 115.700 0.110 0.000 2.453 118 S HA -0.086 4.364 4.470 -0.035 0.000 0.231 118 S C 2.244 176.890 174.600 0.076 0.000 1.005 118 S CA 1.037 59.279 58.200 0.070 0.000 0.949 118 S CB 0.053 63.270 63.200 0.027 0.000 0.774 118 S HN 0.547 nan 8.310 nan 0.000 0.510 119 A N 0.998 123.873 122.820 0.092 0.000 2.081 119 A HA 0.222 4.521 4.320 -0.035 0.000 0.214 119 A C 1.143 178.766 177.584 0.065 0.000 1.158 119 A CA 0.113 52.190 52.037 0.067 0.000 0.724 119 A CB -0.034 19.001 19.000 0.059 0.000 0.826 119 A HN 0.288 nan 8.150 nan 0.000 0.463 120 R N 0.693 121.249 120.500 0.093 0.000 2.590 120 R HA 0.210 4.529 4.340 -0.035 0.000 0.274 120 R C 0.357 176.695 176.300 0.063 0.000 1.061 120 R CA 0.029 56.168 56.100 0.065 0.000 1.081 120 R CB 0.306 30.643 30.300 0.060 0.000 0.984 120 R HN 0.553 nan 8.270 nan 0.000 0.448 121 Q N 1.837 121.664 119.800 0.045 0.000 2.306 121 Q HA 0.039 4.359 4.340 -0.035 0.000 0.241 121 Q C -0.683 175.354 176.000 0.063 0.000 0.948 121 Q CA -0.479 55.352 55.803 0.047 0.000 0.886 121 Q CB 0.911 29.670 28.738 0.034 0.000 1.227 121 Q HN 0.463 nan 8.270 nan 0.000 0.457 122 E N 0.435 120.674 120.200 0.065 0.000 2.502 122 E HA 0.130 4.459 4.350 -0.035 0.000 0.261 122 E C 0.772 177.421 176.600 0.081 0.000 0.974 122 E CA 1.280 57.726 56.400 0.076 0.000 0.936 122 E CB 0.142 29.881 29.700 0.066 0.000 0.926 122 E HN 0.873 nan 8.360 nan 0.000 0.459 123 G N 2.614 111.472 108.800 0.096 0.000 2.241 123 G HA2 -0.304 3.636 3.960 -0.035 0.000 0.244 123 G HA3 -0.304 3.636 3.960 -0.035 0.000 0.244 123 G C 0.034 175.006 174.900 0.121 0.000 0.998 123 G CA 0.059 45.227 45.100 0.112 0.000 0.621 123 G HN 0.635 nan 8.290 nan 0.000 0.519 124 D N 1.247 121.701 120.400 0.090 0.000 2.383 124 D HA 0.359 4.978 4.640 -0.035 0.000 0.245 124 D C 1.852 178.154 176.300 0.003 0.000 1.263 124 D CA -0.197 53.843 54.000 0.067 0.000 0.936 124 D CB -0.037 40.793 40.800 0.050 0.000 1.053 124 D HN 0.337 nan 8.370 nan 0.000 0.507 125 L N 2.673 123.891 121.223 -0.009 0.000 2.552 125 L HA 0.172 4.491 4.340 -0.035 0.000 0.227 125 L C 1.560 178.252 176.870 -0.296 0.000 1.146 125 L CA 0.318 55.100 54.840 -0.098 0.000 0.858 125 L CB -0.666 41.350 42.059 -0.073 0.000 0.969 125 L HN 0.577 nan 8.230 nan 0.000 0.451 126 G N 0.628 109.180 108.800 -0.413 0.000 2.698 126 G HA2 -0.183 3.757 3.960 -0.035 0.000 0.225 126 G HA3 -0.183 3.757 3.960 -0.035 0.000 0.225 126 G C -2.530 171.645 174.900 -1.208 0.000 1.345 126 G CA -0.533 44.042 45.100 -0.875 0.000 0.871 126 G HN 0.019 nan 8.290 nan 0.000 0.540 127 P HA 0.285 nan 4.420 nan 0.000 0.235 127 P C 0.974 177.933 177.300 -0.568 0.000 1.720 127 P CA 0.713 63.119 63.100 -1.157 0.000 1.003 127 P CB -0.568 30.533 31.700 -0.999 0.000 1.968 128 V N -1.276 118.331 119.914 -0.511 0.000 3.653 128 V HA 0.116 4.215 4.120 -0.035 0.000 0.282 128 V C 1.590 177.426 176.094 -0.431 0.000 0.993 128 V CA -0.367 61.635 62.300 -0.497 0.000 0.986 128 V CB -0.865 30.669 31.823 -0.482 0.000 1.249 128 V HN 0.077 nan 8.190 nan 0.000 0.423 129 Y N 1.616 121.617 120.300 -0.499 0.000 2.012 129 Y HA -0.298 4.232 4.550 -0.034 0.000 0.243 129 Y C 2.758 178.107 175.900 -0.917 0.000 1.237 129 Y CA 3.010 60.609 58.100 -0.836 0.000 1.057 129 Y CB -1.735 35.854 38.460 -1.450 0.000 0.866 129 Y HN 0.788 nan 8.280 nan 0.000 0.511 130 G N -1.405 107.034 108.800 -0.601 0.000 2.469 130 G HA2 -0.331 3.608 3.960 -0.035 0.000 0.220 130 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.220 130 G C 1.601 176.438 174.900 -0.105 0.000 1.136 130 G CA 1.093 45.968 45.100 -0.374 0.000 0.759 130 G HN 0.447 nan 8.290 nan 0.000 0.562 131 F N 0.929 120.751 119.950 -0.214 0.000 2.206 131 F HA 0.020 4.534 4.527 -0.022 0.000 0.298 131 F C 2.833 178.614 175.800 -0.031 0.000 1.090 131 F CA 1.444 59.388 58.000 -0.094 0.000 1.323 131 F CB 0.110 38.982 39.000 -0.213 0.000 1.028 131 F HN 0.074 nan 8.300 nan 0.000 0.492 132 Q N -0.823 118.996 119.800 0.032 0.000 2.172 132 Q HA -0.166 4.153 4.340 -0.035 0.000 0.200 132 Q C 2.037 178.247 176.000 0.350 0.000 0.964 132 Q CA 1.196 57.086 55.803 0.146 0.000 0.855 132 Q CB -0.776 28.080 28.738 0.198 0.000 0.918 132 Q HN 0.504 nan 8.270 nan 0.000 0.444 133 W N 1.134 122.451 121.300 0.029 0.000 2.418 133 W HA -0.025 4.616 4.660 -0.032 0.000 0.292 133 W C 2.031 178.505 176.519 -0.074 0.000 1.213 133 W CA 0.519 57.879 57.345 0.026 0.000 1.283 133 W CB -0.199 29.282 29.460 0.036 0.000 1.119 133 W HN 0.116 nan 8.180 nan 0.000 0.542 134 R N -1.429 119.083 120.500 0.020 0.000 2.206 134 R HA 0.068 4.387 4.340 -0.035 0.000 0.198 134 R C 0.302 176.174 176.300 -0.714 0.000 0.986 134 R CA 0.859 56.749 56.100 -0.351 0.000 1.029 134 R CB -0.605 29.406 30.300 -0.482 0.000 0.966 134 R HN 0.264 nan 8.270 nan 0.000 0.487 135 H N -0.936 117.953 119.070 -0.301 0.000 2.779 135 H HA 0.163 4.702 4.556 -0.029 0.000 0.230 135 H C -0.765 174.290 175.328 -0.454 0.000 1.365 135 H CA -0.874 54.894 56.048 -0.467 0.000 1.086 135 H CB -0.416 28.822 29.762 -0.874 0.000 2.038 135 H HN -0.069 nan 8.280 nan 0.000 0.558 136 F N 1.827 121.656 119.950 -0.202 0.000 2.602 136 F HA 0.260 4.770 4.527 -0.029 0.000 0.385 136 F C 1.517 177.294 175.800 -0.038 0.000 1.063 136 F CA 2.107 60.053 58.000 -0.090 0.000 1.233 136 F CB 0.533 39.525 39.000 -0.013 0.000 1.067 136 F HN 0.611 nan 8.300 nan 0.000 0.564 137 G N 3.262 111.930 108.800 -0.220 0.000 2.217 137 G HA2 -0.142 3.798 3.960 -0.035 0.000 0.246 137 G HA3 -0.142 3.798 3.960 -0.035 0.000 0.246 137 G C 0.159 175.073 174.900 0.023 0.000 0.990 137 G CA -0.097 44.989 45.100 -0.023 0.000 0.627 137 G HN 1.249 nan 8.290 nan 0.000 0.522 138 A N 0.388 123.225 122.820 0.029 0.000 2.371 138 A HA 0.549 4.848 4.320 -0.035 0.000 0.257 138 A C 0.016 177.749 177.584 0.249 0.000 1.089 138 A CA 0.016 52.133 52.037 0.135 0.000 0.794 138 A CB 0.359 19.414 19.000 0.092 0.000 1.029 138 A HN 0.231 nan 8.150 nan 0.000 0.488 139 D N 1.247 121.778 120.400 0.218 0.000 2.336 139 D HA 0.188 4.807 4.640 -0.035 0.000 0.249 139 D C -0.689 175.754 176.300 0.238 0.000 1.213 139 D CA 0.603 54.709 54.000 0.178 0.000 0.870 139 D CB 0.488 41.356 40.800 0.113 0.000 1.076 139 D HN 0.469 nan 8.370 nan 0.000 0.483 140 Y N 2.527 122.792 120.300 -0.057 0.000 2.359 140 Y HA 0.003 4.543 4.550 -0.018 0.000 0.330 140 Y C 1.354 177.219 175.900 -0.057 0.000 1.143 140 Y CA 0.542 58.498 58.100 -0.241 0.000 1.318 140 Y CB 1.087 39.158 38.460 -0.647 0.000 1.234 140 Y HN 0.327 nan 8.280 nan 0.000 0.522 141 K N 2.293 122.449 120.400 -0.406 0.000 2.344 141 K HA 0.205 4.504 4.320 -0.035 0.000 0.229 141 K C -0.865 175.419 176.600 -0.528 0.000 1.112 141 K CA 0.775 56.877 56.287 -0.308 0.000 0.850 141 K CB 0.349 32.713 32.500 -0.227 0.000 1.311 141 K HN 0.799 nan 8.250 nan 0.000 0.448 142 D N -1.270 118.713 120.400 -0.695 0.000 2.692 142 D HA 0.058 4.678 4.640 -0.035 0.000 0.303 142 D C 0.932 176.985 176.300 -0.412 0.000 1.278 142 D CA -0.619 53.069 54.000 -0.520 0.000 0.852 142 D CB 0.402 41.084 40.800 -0.196 0.000 1.375 142 D HN 0.232 nan 8.370 nan 0.000 0.453 143 M N -1.447 118.103 119.600 -0.084 0.000 2.296 143 M HA 0.068 4.528 4.480 -0.035 0.000 0.265 143 M C -0.190 176.132 176.300 0.036 0.000 1.064 143 M CA 1.372 56.710 55.300 0.062 0.000 1.109 143 M CB -0.254 32.416 32.600 0.117 0.000 1.396 143 M HN 0.157 nan 8.290 nan 0.000 0.430 144 D N 1.702 122.081 120.400 -0.035 0.000 2.336 144 D HA 0.183 4.802 4.640 -0.035 0.000 0.228 144 D C -0.130 176.094 176.300 -0.127 0.000 1.120 144 D CA 0.152 54.125 54.000 -0.045 0.000 0.839 144 D CB 0.279 41.057 40.800 -0.036 0.000 0.932 144 D HN 0.352 nan 8.370 nan 0.000 0.509 145 S N 0.391 115.952 115.700 -0.232 0.000 2.646 145 S HA 0.224 4.674 4.470 -0.035 0.000 0.276 145 S C -0.127 174.124 174.600 -0.582 0.000 1.222 145 S CA -0.863 57.054 58.200 -0.472 0.000 1.014 145 S CB 2.101 64.839 63.200 -0.771 0.000 0.991 145 S HN 0.060 nan 8.310 nan 0.000 0.533 146 D N -0.433 119.636 120.400 -0.552 0.000 2.249 146 D HA 0.294 4.914 4.640 -0.035 0.000 0.246 146 D C -1.019 174.943 176.300 -0.564 0.000 1.114 146 D CA -0.282 53.486 54.000 -0.387 0.000 0.854 146 D CB 0.347 41.025 40.800 -0.204 0.000 1.132 146 D HN 0.500 nan 8.370 nan 0.000 0.461 147 Y N 1.421 121.627 120.300 -0.156 0.000 2.706 147 Y HA 0.170 4.696 4.550 -0.041 0.000 0.255 147 Y C 0.669 176.427 175.900 -0.238 0.000 1.163 147 Y CA -0.650 57.274 58.100 -0.293 0.000 1.174 147 Y CB -0.073 38.012 38.460 -0.624 0.000 1.200 147 Y HN 0.313 nan 8.280 nan 0.000 0.544 148 S N 0.052 115.774 115.700 0.036 0.000 2.546 148 S HA 0.356 4.805 4.470 -0.035 0.000 0.290 148 S C 1.470 176.137 174.600 0.112 0.000 1.262 148 S CA 0.429 58.701 58.200 0.119 0.000 1.083 148 S CB 0.675 63.920 63.200 0.074 0.000 0.859 148 S HN 0.925 nan 8.310 nan 0.000 0.495 149 G N 2.315 111.209 108.800 0.157 0.000 2.179 149 G HA2 -0.243 3.696 3.960 -0.035 0.000 0.260 149 G HA3 -0.243 3.696 3.960 -0.035 0.000 0.260 149 G C -0.166 174.810 174.900 0.127 0.000 0.977 149 G CA 0.323 45.493 45.100 0.117 0.000 0.641 149 G HN 0.828 nan 8.290 nan 0.000 0.533 150 Q N -0.218 119.686 119.800 0.174 0.000 2.256 150 Q HA 0.555 4.874 4.340 -0.035 0.000 0.257 150 Q C 0.747 176.863 176.000 0.194 0.000 0.936 150 Q CA 0.110 56.007 55.803 0.157 0.000 0.903 150 Q CB 1.857 30.683 28.738 0.147 0.000 1.263 150 Q HN 1.556 nan 8.270 nan 0.000 0.440 151 G N 0.200 109.075 108.800 0.124 0.000 2.725 151 G HA2 -0.210 3.729 3.960 -0.035 0.000 0.220 151 G HA3 -0.210 3.729 3.960 -0.035 0.000 0.220 151 G C -0.987 173.969 174.900 0.094 0.000 1.357 151 G CA -0.764 44.395 45.100 0.098 0.000 0.866 151 G HN 0.505 nan 8.290 nan 0.000 0.548 152 V N 1.008 120.981 119.914 0.099 0.000 2.370 152 V HA 0.442 4.541 4.120 -0.035 0.000 0.283 152 V C -0.018 176.084 176.094 0.013 0.000 1.023 152 V CA -0.161 62.178 62.300 0.066 0.000 0.857 152 V CB 1.649 33.519 31.823 0.078 0.000 0.985 152 V HN 0.756 nan 8.190 nan 0.000 0.443 153 D N 4.021 124.408 120.400 -0.022 0.000 2.470 153 D HA 0.145 4.764 4.640 -0.035 0.000 0.226 153 D C 1.198 177.483 176.300 -0.025 0.000 1.196 153 D CA 0.207 54.171 54.000 -0.059 0.000 0.979 153 D CB 0.925 41.690 40.800 -0.059 0.000 1.059 153 D HN 0.596 nan 8.370 nan 0.000 0.515 154 Q N 1.620 121.415 119.800 -0.009 0.000 2.084 154 Q HA -0.164 4.155 4.340 -0.035 0.000 0.202 154 Q C 1.726 177.703 176.000 -0.037 0.000 0.978 154 Q CA 0.759 56.548 55.803 -0.022 0.000 0.844 154 Q CB 0.151 28.878 28.738 -0.019 0.000 0.898 154 Q HN 0.412 nan 8.270 nan 0.000 0.426 155 L N 1.057 122.262 121.223 -0.031 0.000 2.012 155 L HA -0.247 4.073 4.340 -0.035 0.000 0.210 155 L C 2.352 179.199 176.870 -0.038 0.000 1.073 155 L CA 1.972 56.783 54.840 -0.048 0.000 0.748 155 L CB -0.596 41.476 42.059 0.022 0.000 0.891 155 L HN 0.145 nan 8.230 nan 0.000 0.431 156 Q N -0.205 119.584 119.800 -0.018 0.000 2.079 156 Q HA -0.201 4.119 4.340 -0.035 0.000 0.200 156 Q C 2.268 178.251 176.000 -0.027 0.000 0.974 156 Q CA 1.800 57.593 55.803 -0.017 0.000 0.840 156 Q CB -0.153 28.581 28.738 -0.008 0.000 0.898 156 Q HN 0.453 nan 8.270 nan 0.000 0.430 157 K N -0.837 119.548 120.400 -0.026 0.000 2.032 157 K HA -0.126 4.174 4.320 -0.035 0.000 0.209 157 K C 2.013 178.594 176.600 -0.032 0.000 1.048 157 K CA 1.470 57.742 56.287 -0.024 0.000 0.927 157 K CB -0.277 32.210 32.500 -0.021 0.000 0.712 157 K HN 0.095 nan 8.250 nan 0.000 0.441 158 V N 1.892 121.780 119.914 -0.043 0.000 2.287 158 V HA -0.281 3.818 4.120 -0.035 0.000 0.248 158 V C 2.197 178.227 176.094 -0.106 0.000 1.053 158 V CA 1.789 64.053 62.300 -0.060 0.000 1.027 158 V CB -0.330 31.442 31.823 -0.086 0.000 0.646 158 V HN 0.292 nan 8.190 nan 0.000 0.447 159 I N -0.233 120.268 120.570 -0.114 0.000 2.226 159 I HA -0.242 3.908 4.170 -0.035 0.000 0.245 159 I C 2.230 178.309 176.117 -0.064 0.000 1.100 159 I CA 1.692 62.931 61.300 -0.102 0.000 1.374 159 I CB -0.512 37.447 38.000 -0.068 0.000 1.057 159 I HN 0.361 nan 8.210 nan 0.000 0.413 160 D N 0.255 120.628 120.400 -0.045 0.000 2.183 160 D HA -0.109 4.511 4.640 -0.035 0.000 0.203 160 D C 2.160 178.442 176.300 -0.031 0.000 0.969 160 D CA 1.461 55.441 54.000 -0.033 0.000 0.842 160 D CB -0.012 40.774 40.800 -0.023 0.000 0.957 160 D HN 0.339 nan 8.370 nan 0.000 0.484 161 T N 1.188 115.723 114.554 -0.032 0.000 2.812 161 T HA -0.014 4.315 4.350 -0.035 0.000 0.264 161 T C 2.265 176.947 174.700 -0.029 0.000 1.042 161 T CA 0.353 62.439 62.100 -0.023 0.000 1.140 161 T CB 0.004 68.866 68.868 -0.010 0.000 0.870 161 T HN 0.142 nan 8.240 nan 0.000 0.445 162 I N 0.745 121.289 120.570 -0.044 0.000 2.286 162 I HA -0.174 3.975 4.170 -0.035 0.000 0.248 162 I C 2.461 178.550 176.117 -0.047 0.000 1.115 162 I CA 1.331 62.601 61.300 -0.050 0.000 1.392 162 I CB -0.235 37.716 38.000 -0.081 0.000 1.065 162 I HN 0.194 nan 8.210 nan 0.000 0.418 163 K N 0.144 120.517 120.400 -0.045 0.000 2.062 163 K HA -0.099 4.200 4.320 -0.035 0.000 0.205 163 K C 2.097 178.677 176.600 -0.033 0.000 1.051 163 K CA 1.951 58.214 56.287 -0.039 0.000 0.941 163 K CB -0.174 32.303 32.500 -0.037 0.000 0.719 163 K HN 0.437 nan 8.250 nan 0.000 0.440 164 T N -2.183 112.354 114.554 -0.029 0.000 3.044 164 T HA 0.041 4.370 4.350 -0.035 0.000 0.255 164 T C 0.651 175.337 174.700 -0.024 0.000 1.073 164 T CA 0.256 62.342 62.100 -0.024 0.000 1.125 164 T CB 0.144 69.001 68.868 -0.020 0.000 0.908 164 T HN -0.083 nan 8.240 nan 0.000 0.480 165 N N 1.700 120.385 118.700 -0.025 0.000 2.722 165 N HA 0.303 5.022 4.740 -0.035 0.000 0.242 165 N C -2.421 173.071 175.510 -0.031 0.000 1.398 165 N CA -1.935 51.100 53.050 -0.025 0.000 0.755 165 N CB 1.754 40.230 38.487 -0.017 0.000 1.268 165 N HN -0.013 nan 8.380 nan 0.000 0.522 166 P HA -0.024 nan 4.420 nan 0.000 0.220 166 P C 0.094 177.345 177.300 -0.082 0.000 1.148 166 P CA 0.938 64.003 63.100 -0.059 0.000 0.803 166 P CB 0.560 32.219 31.700 -0.069 0.000 0.782 167 D N -0.022 120.335 120.400 -0.072 0.000 2.363 167 D HA -0.024 4.596 4.640 -0.035 0.000 0.226 167 D C 0.403 176.680 176.300 -0.038 0.000 1.020 167 D CA 0.431 54.384 54.000 -0.079 0.000 0.892 167 D CB -0.648 40.117 40.800 -0.058 0.000 0.900 167 D HN 0.290 nan 8.370 nan 0.000 0.531 168 D N 0.266 120.655 120.400 -0.019 0.000 2.472 168 D HA -0.011 4.608 4.640 -0.035 0.000 0.237 168 D C 0.765 177.087 176.300 0.036 0.000 1.141 168 D CA 0.171 54.175 54.000 0.008 0.000 0.875 168 D CB 0.692 41.497 40.800 0.009 0.000 1.192 168 D HN -0.132 nan 8.370 nan 0.000 0.450 169 R N 2.580 123.107 120.500 0.045 0.000 2.552 169 R HA 0.212 4.531 4.340 -0.035 0.000 0.314 169 R C 0.396 176.727 176.300 0.052 0.000 1.041 169 R CA 0.004 56.145 56.100 0.068 0.000 1.076 169 R CB 0.460 30.798 30.300 0.062 0.000 1.290 169 R HN 0.331 nan 8.270 nan 0.000 0.563 170 R N 0.292 120.819 120.500 0.044 0.000 2.600 170 R HA 0.280 4.599 4.340 -0.035 0.000 0.392 170 R C -0.014 176.312 176.300 0.044 0.000 1.032 170 R CA -0.156 55.963 56.100 0.031 0.000 1.139 170 R CB 0.626 30.935 30.300 0.014 0.000 1.400 170 R HN 0.062 nan 8.270 nan 0.000 0.566 171 I N 2.409 123.027 120.570 0.080 0.000 2.532 171 I HA 0.092 4.241 4.170 -0.035 0.000 0.302 171 I C -0.108 176.104 176.117 0.159 0.000 1.176 171 I CA 0.626 62.002 61.300 0.127 0.000 1.975 171 I CB -0.443 37.664 38.000 0.179 0.000 1.536 171 I HN 0.052 nan 8.210 nan 0.000 0.919 172 I N 4.363 124.985 120.570 0.085 0.000 2.603 172 I HA 0.479 4.628 4.170 -0.035 0.000 0.300 172 I C -0.251 175.884 176.117 0.031 0.000 1.017 172 I CA -0.767 60.561 61.300 0.047 0.000 1.098 172 I CB 2.368 40.368 38.000 0.000 0.000 1.279 172 I HN 0.398 nan 8.210 nan 0.000 0.437 173 M N 6.154 125.764 119.600 0.017 0.000 2.106 173 M HA 0.405 4.864 4.480 -0.035 0.000 0.288 173 M C -1.731 174.587 176.300 0.030 0.000 0.941 173 M CA -0.210 55.074 55.300 -0.027 0.000 0.934 173 M CB 1.312 33.849 32.600 -0.106 0.000 1.551 173 M HN 0.704 nan 8.290 nan 0.000 0.437 174 C N 3.978 123.305 119.300 0.044 0.000 2.303 174 C HA 0.833 5.272 4.460 -0.035 0.000 0.326 174 C C 1.173 176.385 174.990 0.371 0.000 1.285 174 C CA 0.014 59.129 59.018 0.161 0.000 1.675 174 C CB 0.612 28.373 27.740 0.035 0.000 2.289 174 C HN 0.998 nan 8.230 nan 0.000 0.512 175 A N 5.146 128.263 122.820 0.495 0.000 2.252 175 A HA 0.207 4.506 4.320 -0.035 0.000 0.213 175 A C 0.692 178.516 177.584 0.400 0.000 1.188 175 A CA -0.247 52.096 52.037 0.511 0.000 0.863 175 A CB -0.052 19.289 19.000 0.568 0.000 0.893 175 A HN 0.904 nan 8.150 nan 0.000 0.495 176 W N 2.026 123.483 121.300 0.261 0.000 2.437 176 W HA 0.341 4.984 4.660 -0.028 0.000 0.312 176 W C -0.961 175.711 176.519 0.255 0.000 1.242 176 W CA -0.208 57.250 57.345 0.189 0.000 1.340 176 W CB 0.465 30.018 29.460 0.156 0.000 1.327 176 W HN 0.212 nan 8.180 nan 0.000 0.476 177 N N 7.834 126.375 118.700 -0.266 0.000 2.617 177 N HA 0.235 4.954 4.740 -0.035 0.000 0.263 177 N C -2.000 173.271 175.510 -0.399 0.000 1.074 177 N CA -1.945 50.983 53.050 -0.203 0.000 0.841 177 N CB 1.768 40.022 38.487 -0.389 0.000 1.221 177 N HN 0.060 nan 8.380 nan 0.000 0.529 178 P HA -0.172 nan 4.420 nan 0.000 0.217 178 P C 1.225 178.433 177.300 -0.153 0.000 1.148 178 P CA 1.190 64.179 63.100 -0.186 0.000 0.828 178 P CB 0.535 32.256 31.700 0.034 0.000 0.783 179 K N -0.413 119.910 120.400 -0.128 0.000 2.062 179 K HA -0.130 4.169 4.320 -0.035 0.000 0.205 179 K C 1.012 177.520 176.600 -0.152 0.000 1.051 179 K CA 1.482 57.704 56.287 -0.108 0.000 0.941 179 K CB -0.297 32.153 32.500 -0.084 0.000 0.719 179 K HN 0.019 nan 8.250 nan 0.000 0.440 180 D N 0.809 121.072 120.400 -0.228 0.000 2.349 180 D HA -0.058 4.562 4.640 -0.035 0.000 0.215 180 D C 1.715 177.847 176.300 -0.280 0.000 1.016 180 D CA 0.021 53.866 54.000 -0.257 0.000 0.870 180 D CB 0.207 40.820 40.800 -0.312 0.000 0.917 180 D HN 0.087 nan 8.370 nan 0.000 0.524 181 L N 1.803 122.843 121.223 -0.305 0.000 2.021 181 L HA -0.144 4.175 4.340 -0.035 0.000 0.215 181 L C -0.603 176.162 176.870 -0.176 0.000 1.074 181 L CA 2.011 56.663 54.840 -0.314 0.000 0.760 181 L CB -2.016 39.825 42.059 -0.364 0.000 0.889 181 L HN 0.122 nan 8.230 nan 0.000 0.433 182 P HA -0.125 nan 4.420 nan 0.000 0.230 182 P C 1.846 179.200 177.300 0.090 0.000 1.158 182 P CA 1.040 64.129 63.100 -0.018 0.000 0.769 182 P CB 0.101 31.791 31.700 -0.016 0.000 0.807 183 L N -1.806 119.403 121.223 -0.024 0.000 2.529 183 L HA 0.172 4.491 4.340 -0.035 0.000 0.223 183 L C 1.465 178.167 176.870 -0.280 0.000 1.113 183 L CA 0.065 54.844 54.840 -0.102 0.000 0.861 183 L CB -0.350 41.556 42.059 -0.255 0.000 1.012 183 L HN -0.076 nan 8.230 nan 0.000 0.461 184 M N -0.317 119.156 119.600 -0.211 0.000 2.162 184 M HA 0.178 4.638 4.480 -0.035 0.000 0.356 184 M C 1.287 177.558 176.300 -0.048 0.000 1.303 184 M CA -0.149 55.001 55.300 -0.250 0.000 1.116 184 M CB 1.481 33.900 32.600 -0.302 0.000 1.632 184 M HN 0.013 nan 8.290 nan 0.000 0.469 185 A N 4.436 127.227 122.820 -0.049 0.000 2.014 185 A HA 0.122 4.421 4.320 -0.035 0.000 0.218 185 A C 0.662 178.359 177.584 0.189 0.000 1.163 185 A CA 0.884 53.037 52.037 0.193 0.000 0.652 185 A CB -0.327 18.778 19.000 0.176 0.000 0.808 185 A HN 0.775 nan 8.150 nan 0.000 0.449 186 L N -3.126 118.076 121.223 -0.034 0.000 2.446 186 L HA 0.644 4.963 4.340 -0.035 0.000 0.268 186 L C -3.321 173.452 176.870 -0.162 0.000 0.975 186 L CA -2.089 52.713 54.840 -0.063 0.000 0.848 186 L CB 1.454 43.372 42.059 -0.235 0.000 1.225 186 L HN -0.248 nan 8.230 nan 0.000 0.410 187 P HA 0.210 nan 4.420 nan 0.000 0.268 187 P C -2.437 174.824 177.300 -0.065 0.000 1.204 187 P CA -0.681 62.373 63.100 -0.076 0.000 0.768 187 P CB -0.005 31.738 31.700 0.071 0.000 0.842 188 P HA 0.017 nan 4.420 nan 0.000 0.271 188 P C 0.034 177.519 177.300 0.308 0.000 1.233 188 P CA 0.124 63.157 63.100 -0.112 0.000 0.764 188 P CB 0.534 32.162 31.700 -0.120 0.000 0.825 189 C N 2.470 121.975 119.300 0.342 0.000 2.576 189 C HA -0.026 4.414 4.460 -0.035 0.000 0.281 189 C C 1.284 176.519 174.990 0.408 0.000 1.292 189 C CA 0.531 59.780 59.018 0.385 0.000 1.697 189 C CB -1.713 26.295 27.740 0.448 0.000 2.109 189 C HN 0.669 nan 8.230 nan 0.000 0.497 190 H N 0.149 119.542 119.070 0.538 0.000 3.118 190 H HA 0.521 5.057 4.556 -0.034 0.000 0.266 190 H C 0.867 176.497 175.328 0.502 0.000 1.465 190 H CA 0.252 56.548 56.048 0.414 0.000 1.460 190 H CB 0.127 30.106 29.762 0.361 0.000 1.661 190 H HN 0.323 nan 8.280 nan 0.000 0.516 191 A N 3.724 126.826 122.820 0.470 0.000 1.968 191 A HA 0.104 4.404 4.320 -0.035 0.000 0.217 191 A C 0.651 178.479 177.584 0.406 0.000 1.169 191 A CA 0.706 53.027 52.037 0.474 0.000 0.638 191 A CB 0.137 19.341 19.000 0.341 0.000 0.812 191 A HN 0.651 nan 8.150 nan 0.000 0.446 192 L N -1.493 119.922 121.223 0.319 0.000 2.556 192 L HA 0.545 4.865 4.340 -0.035 0.000 0.257 192 L C -1.559 175.374 176.870 0.106 0.000 0.955 192 L CA -0.871 54.092 54.840 0.204 0.000 0.850 192 L CB 2.150 44.280 42.059 0.119 0.000 1.398 192 L HN 0.407 nan 8.230 nan 0.000 0.412 193 C N 1.721 121.033 119.300 0.019 0.000 2.783 193 C HA 0.738 5.178 4.460 -0.035 0.000 0.312 193 C C -0.919 173.934 174.990 -0.228 0.000 1.182 193 C CA -0.567 58.371 59.018 -0.134 0.000 1.432 193 C CB 1.322 28.956 27.740 -0.177 0.000 1.933 193 C HN 0.995 nan 8.230 nan 0.000 0.473 194 Q N 1.612 121.226 119.800 -0.309 0.000 2.377 194 Q HA 0.764 5.084 4.340 -0.035 0.000 0.271 194 Q C -1.828 173.931 176.000 -0.402 0.000 1.077 194 Q CA -0.440 55.215 55.803 -0.247 0.000 0.820 194 Q CB 1.697 30.382 28.738 -0.087 0.000 1.347 194 Q HN 0.750 nan 8.270 nan 0.000 0.444 195 F N 1.990 121.991 119.950 0.085 0.000 2.492 195 F HA 0.543 5.049 4.527 -0.036 0.000 0.327 195 F C -0.709 175.195 175.800 0.174 0.000 1.079 195 F CA -0.584 57.484 58.000 0.114 0.000 0.967 195 F CB 1.447 40.489 39.000 0.070 0.000 1.169 195 F HN 0.517 nan 8.300 nan 0.000 0.472 196 Y N 0.999 121.422 120.300 0.205 0.000 2.534 196 Y HA 0.753 5.282 4.550 -0.035 0.000 0.345 196 Y C -1.931 174.025 175.900 0.095 0.000 1.031 196 Y CA -1.096 57.070 58.100 0.109 0.000 1.022 196 Y CB 1.787 40.283 38.460 0.061 0.000 1.292 196 Y HN 0.356 nan 8.280 nan 0.000 0.459 197 V N 5.563 125.179 119.914 -0.496 0.000 2.638 197 V HA 0.816 4.915 4.120 -0.035 0.000 0.306 197 V C -1.147 174.648 176.094 -0.499 0.000 1.052 197 V CA -0.695 61.396 62.300 -0.349 0.000 0.885 197 V CB 1.465 33.183 31.823 -0.175 0.000 0.999 197 V HN 0.818 nan 8.190 nan 0.000 0.424 198 V N 0.668 120.444 119.914 -0.230 0.000 3.098 198 V HA 0.637 4.736 4.120 -0.035 0.000 0.294 198 V C -0.150 175.922 176.094 -0.037 0.000 1.351 198 V CA -1.085 61.139 62.300 -0.128 0.000 0.999 198 V CB 1.619 33.422 31.823 -0.033 0.000 1.104 198 V HN 0.697 nan 8.190 nan 0.000 0.438 199 N N 1.598 120.282 118.700 -0.027 0.000 2.693 199 N HA -0.138 4.581 4.740 -0.035 0.000 0.249 199 N C 1.146 176.649 175.510 -0.012 0.000 1.119 199 N CA 2.425 55.469 53.050 -0.010 0.000 0.717 199 N CB -1.176 37.316 38.487 0.010 0.000 1.071 199 N HN 2.468 nan 8.380 nan 0.000 0.555 200 G N -1.142 107.643 108.800 -0.026 0.000 2.198 200 G HA2 -0.323 3.617 3.960 -0.035 0.000 0.260 200 G HA3 -0.323 3.617 3.960 -0.035 0.000 0.260 200 G C -0.380 174.511 174.900 -0.015 0.000 1.025 200 G CA 0.652 45.738 45.100 -0.024 0.000 0.769 200 G HN 0.585 nan 8.290 nan 0.000 0.507 201 E N -1.078 119.117 120.200 -0.007 0.000 2.222 201 E HA 0.585 4.915 4.350 -0.035 0.000 0.267 201 E C -0.744 175.877 176.600 0.035 0.000 0.884 201 E CA -1.095 55.312 56.400 0.013 0.000 0.764 201 E CB 2.256 31.976 29.700 0.033 0.000 1.169 201 E HN 0.142 nan 8.360 nan 0.000 0.413 202 L N 1.974 123.225 121.223 0.047 0.000 2.272 202 L HA 0.395 4.715 4.340 -0.035 0.000 0.289 202 L C -0.850 176.125 176.870 0.175 0.000 1.032 202 L CA 0.106 55.009 54.840 0.105 0.000 0.810 202 L CB 1.434 43.538 42.059 0.075 0.000 1.205 202 L HN 0.353 nan 8.230 nan 0.000 0.422 203 S N 3.444 119.301 115.700 0.262 0.000 2.568 203 S HA 0.683 5.132 4.470 -0.035 0.000 0.302 203 S C -1.302 173.472 174.600 0.291 0.000 1.082 203 S CA -0.579 57.777 58.200 0.261 0.000 1.009 203 S CB 1.592 64.936 63.200 0.241 0.000 1.069 203 S HN 0.820 nan 8.310 nan 0.000 0.500 204 C N 2.465 121.900 119.300 0.226 0.000 2.609 204 C HA 0.704 5.144 4.460 -0.035 0.000 0.313 204 C C -1.002 174.010 174.990 0.037 0.000 1.175 204 C CA -0.353 58.707 59.018 0.069 0.000 1.434 204 C CB 0.988 28.814 27.740 0.143 0.000 2.005 204 C HN 0.965 nan 8.230 nan 0.000 0.471 205 Q N 3.797 123.524 119.800 -0.121 0.000 2.331 205 Q HA 0.704 5.023 4.340 -0.035 0.000 0.267 205 Q C -1.689 174.234 176.000 -0.127 0.000 1.006 205 Q CA -0.617 55.097 55.803 -0.148 0.000 0.818 205 Q CB 1.732 30.386 28.738 -0.141 0.000 1.276 205 Q HN 0.804 nan 8.270 nan 0.000 0.450 206 L N 4.494 125.650 121.223 -0.111 0.000 2.322 206 L HA 0.439 4.758 4.340 -0.035 0.000 0.281 206 L C -1.902 174.952 176.870 -0.027 0.000 1.014 206 L CA -0.490 54.306 54.840 -0.072 0.000 0.815 206 L CB 1.340 43.376 42.059 -0.039 0.000 1.247 206 L HN 0.707 nan 8.230 nan 0.000 0.421 207 Y N 4.398 124.657 120.300 -0.069 0.000 2.434 207 Y HA 0.405 4.934 4.550 -0.035 0.000 0.341 207 Y C -0.223 175.691 175.900 0.022 0.000 0.965 207 Y CA -0.104 57.962 58.100 -0.057 0.000 1.205 207 Y CB 0.683 39.102 38.460 -0.069 0.000 1.121 207 Y HN 0.627 nan 8.280 nan 0.000 0.507 208 Q N 6.273 125.839 119.800 -0.389 0.000 2.398 208 Q HA 0.178 4.497 4.340 -0.035 0.000 0.251 208 Q C 0.978 176.802 176.000 -0.294 0.000 0.999 208 Q CA -0.551 55.180 55.803 -0.119 0.000 0.874 208 Q CB 0.879 29.654 28.738 0.062 0.000 1.215 208 Q HN 0.922 nan 8.270 nan 0.000 0.470 209 R N 0.941 121.414 120.500 -0.046 0.000 2.152 209 R HA -0.006 4.314 4.340 -0.035 0.000 0.232 209 R C 0.612 176.978 176.300 0.110 0.000 1.117 209 R CA 0.831 56.959 56.100 0.046 0.000 0.981 209 R CB 0.197 30.559 30.300 0.103 0.000 0.870 209 R HN 0.231 nan 8.270 nan 0.000 0.451 210 S N -0.804 115.001 115.700 0.176 0.000 2.572 210 S HA 0.660 5.109 4.470 -0.035 0.000 0.274 210 S C -1.174 173.597 174.600 0.284 0.000 1.150 210 S CA -0.326 58.044 58.200 0.283 0.000 0.944 210 S CB 1.919 65.326 63.200 0.345 0.000 1.071 210 S HN 0.483 nan 8.310 nan 0.000 0.479 211 G N 2.379 111.304 108.800 0.209 0.000 2.711 211 G HA2 0.444 4.383 3.960 -0.035 0.000 0.288 211 G HA3 0.444 4.383 3.960 -0.035 0.000 0.288 211 G C -1.772 172.967 174.900 -0.268 0.000 1.451 211 G CA -0.645 44.510 45.100 0.091 0.000 1.186 211 G HN 0.643 nan 8.290 nan 0.000 0.560 212 D N 3.208 123.520 120.400 -0.147 0.000 2.352 212 D HA 0.177 4.796 4.640 -0.035 0.000 0.245 212 D C 1.698 178.040 176.300 0.069 0.000 1.224 212 D CA -0.581 53.333 54.000 -0.143 0.000 0.879 212 D CB 0.763 41.724 40.800 0.269 0.000 1.057 212 D HN 0.112 nan 8.370 nan 0.000 0.491 213 M N 2.939 122.572 119.600 0.054 0.000 2.279 213 M HA 0.021 4.480 4.480 -0.035 0.000 0.264 213 M C 1.888 178.345 176.300 0.261 0.000 1.062 213 M CA 0.908 56.319 55.300 0.186 0.000 1.099 213 M CB -1.020 31.634 32.600 0.090 0.000 1.394 213 M HN 0.554 nan 8.290 nan 0.000 0.426 214 G N -0.502 108.424 108.800 0.209 0.000 2.396 214 G HA2 0.008 3.948 3.960 -0.035 0.000 0.214 214 G HA3 0.008 3.948 3.960 -0.035 0.000 0.214 214 G C 1.506 176.433 174.900 0.044 0.000 1.166 214 G CA 0.404 45.572 45.100 0.115 0.000 0.793 214 G HN 0.374 nan 8.290 nan 0.000 0.533 215 L N -0.312 120.955 121.223 0.073 0.000 2.590 215 L HA 0.472 4.791 4.340 -0.035 0.000 0.181 215 L C 2.757 179.676 176.870 0.082 0.000 1.134 215 L CA 1.558 56.418 54.840 0.034 0.000 0.850 215 L CB -0.716 41.343 42.059 -0.000 0.000 1.172 215 L HN 0.133 nan 8.230 nan 0.000 0.498 216 G N -0.470 108.399 108.800 0.115 0.000 2.446 216 G HA2 -0.188 3.751 3.960 -0.035 0.000 0.217 216 G HA3 -0.188 3.751 3.960 -0.035 0.000 0.217 216 G C 1.484 176.518 174.900 0.224 0.000 1.168 216 G CA 1.245 46.437 45.100 0.153 0.000 0.771 216 G HN 0.260 nan 8.290 nan 0.000 0.551 217 V N 2.079 122.127 119.914 0.224 0.000 2.287 217 V HA -0.136 3.963 4.120 -0.035 0.000 0.248 217 V C 0.390 176.542 176.094 0.097 0.000 1.053 217 V CA 2.359 64.796 62.300 0.228 0.000 1.027 217 V CB -1.080 30.947 31.823 0.340 0.000 0.646 217 V HN 0.303 nan 8.190 nan 0.000 0.447 218 P HA -0.164 nan 4.420 nan 0.000 0.218 218 P C 1.643 178.929 177.300 -0.024 0.000 1.148 218 P CA 1.442 64.470 63.100 -0.121 0.000 0.822 218 P CB -0.087 31.544 31.700 -0.116 0.000 0.784 219 F N 0.439 120.354 119.950 -0.060 0.000 2.128 219 F HA -0.121 4.385 4.527 -0.035 0.000 0.295 219 F C 1.804 177.566 175.800 -0.062 0.000 1.100 219 F CA 1.614 59.587 58.000 -0.045 0.000 1.260 219 F CB -0.748 38.244 39.000 -0.012 0.000 1.009 219 F HN -0.125 nan 8.300 nan 0.000 0.476 220 N N 0.327 119.147 118.700 0.200 0.000 2.166 220 N HA -0.177 4.543 4.740 -0.035 0.000 0.186 220 N C 1.906 177.374 175.510 -0.070 0.000 1.019 220 N CA 1.491 54.606 53.050 0.110 0.000 0.856 220 N CB -0.174 38.429 38.487 0.193 0.000 0.993 220 N HN 0.271 nan 8.380 nan 0.000 0.426 221 I N 1.158 121.605 120.570 -0.205 0.000 2.179 221 I HA -0.266 3.883 4.170 -0.035 0.000 0.242 221 I C 2.501 178.289 176.117 -0.548 0.000 1.088 221 I CA 0.952 62.035 61.300 -0.363 0.000 1.357 221 I CB -0.351 37.369 38.000 -0.467 0.000 1.051 221 I HN 0.178 nan 8.210 nan 0.000 0.409 222 A N -0.372 122.180 122.820 -0.447 0.000 1.902 222 A HA -0.236 4.063 4.320 -0.035 0.000 0.217 222 A C 2.476 179.876 177.584 -0.307 0.000 1.181 222 A CA 2.146 53.934 52.037 -0.414 0.000 0.623 222 A CB -0.822 18.045 19.000 -0.221 0.000 0.818 222 A HN 0.404 nan 8.150 nan 0.000 0.443 223 S N -1.558 113.947 115.700 -0.326 0.000 2.353 223 S HA -0.201 4.249 4.470 -0.035 0.000 0.222 223 S C 1.873 176.263 174.600 -0.351 0.000 1.035 223 S CA 1.803 59.813 58.200 -0.318 0.000 1.025 223 S CB -0.512 62.537 63.200 -0.252 0.000 0.902 223 S HN 0.622 nan 8.310 nan 0.000 0.440 224 Y N 1.224 121.298 120.300 -0.376 0.000 2.457 224 Y HA 0.278 4.807 4.550 -0.035 0.000 0.292 224 Y C 2.489 178.070 175.900 -0.531 0.000 1.125 224 Y CA 0.496 58.361 58.100 -0.391 0.000 1.254 224 Y CB -0.464 37.760 38.460 -0.394 0.000 1.012 224 Y HN 0.377 nan 8.280 nan 0.000 0.555 225 A N -0.272 122.167 122.820 -0.635 0.000 1.897 225 A HA -0.140 4.159 4.320 -0.035 0.000 0.215 225 A C 2.084 179.665 177.584 -0.005 0.000 1.181 225 A CA 1.355 53.083 52.037 -0.515 0.000 0.620 225 A CB -0.871 17.566 19.000 -0.938 0.000 0.821 225 A HN 0.402 nan 8.150 nan 0.000 0.443 226 L N -0.678 120.580 121.223 0.059 0.000 2.083 226 L HA -0.081 4.239 4.340 -0.035 0.000 0.209 226 L C 2.169 179.063 176.870 0.039 0.000 1.083 226 L CA 1.890 56.828 54.840 0.163 0.000 0.752 226 L CB -0.640 41.406 42.059 -0.023 0.000 0.899 226 L HN 0.330 nan 8.230 nan 0.000 0.433 227 L N -0.919 120.289 121.223 -0.026 0.000 2.083 227 L HA -0.156 4.163 4.340 -0.035 0.000 0.209 227 L C 2.282 179.226 176.870 0.123 0.000 1.083 227 L CA 2.373 57.222 54.840 0.014 0.000 0.752 227 L CB -1.054 41.004 42.059 -0.003 0.000 0.899 227 L HN 0.340 nan 8.230 nan 0.000 0.433 228 T N -1.543 113.128 114.554 0.194 0.000 2.746 228 T HA -0.210 4.119 4.350 -0.035 0.000 0.267 228 T C 1.716 176.514 174.700 0.163 0.000 1.039 228 T CA 1.866 64.107 62.100 0.234 0.000 1.142 228 T CB -0.530 68.477 68.868 0.231 0.000 0.866 228 T HN 0.324 nan 8.240 nan 0.000 0.444 229 Y N 1.076 121.437 120.300 0.102 0.000 2.224 229 Y HA -0.056 4.473 4.550 -0.035 0.000 0.289 229 Y C 2.555 178.535 175.900 0.133 0.000 1.146 229 Y CA 1.164 59.342 58.100 0.130 0.000 1.182 229 Y CB -0.414 38.140 38.460 0.157 0.000 0.983 229 Y HN 0.156 nan 8.280 nan 0.000 0.524 230 M N -0.889 118.832 119.600 0.201 0.000 2.067 230 M HA -0.232 4.227 4.480 -0.035 0.000 0.260 230 M C 2.047 178.508 176.300 0.267 0.000 1.069 230 M CA 1.786 57.138 55.300 0.086 0.000 1.117 230 M CB -0.475 32.003 32.600 -0.202 0.000 1.334 230 M HN 0.229 nan 8.290 nan 0.000 0.407 231 I N -0.049 120.596 120.570 0.126 0.000 2.394 231 I HA -0.197 3.952 4.170 -0.035 0.000 0.251 231 I C 2.631 178.780 176.117 0.052 0.000 1.136 231 I CA 0.916 62.239 61.300 0.038 0.000 1.425 231 I CB -0.551 37.325 38.000 -0.206 0.000 1.079 231 I HN 0.243 nan 8.210 nan 0.000 0.425 232 A N 0.131 122.995 122.820 0.075 0.000 1.969 232 A HA -0.278 4.021 4.320 -0.035 0.000 0.218 232 A C 2.152 179.800 177.584 0.107 0.000 1.169 232 A CA 1.824 53.892 52.037 0.052 0.000 0.635 232 A CB -0.863 18.140 19.000 0.006 0.000 0.810 232 A HN 0.495 nan 8.150 nan 0.000 0.445 233 H N -0.056 119.086 119.070 0.120 0.000 2.326 233 H HA 0.001 4.537 4.556 -0.035 0.000 0.301 233 H C 1.697 177.084 175.328 0.099 0.000 1.081 233 H CA 2.065 58.203 56.048 0.150 0.000 1.334 233 H CB -0.194 29.745 29.762 0.295 0.000 1.385 233 H HN 0.423 nan 8.280 nan 0.000 0.504 234 I N 0.043 120.716 120.570 0.171 0.000 2.394 234 I HA -0.188 3.961 4.170 -0.035 0.000 0.251 234 I C 2.093 178.192 176.117 -0.030 0.000 1.136 234 I CA 1.601 62.928 61.300 0.045 0.000 1.425 234 I CB -0.288 37.774 38.000 0.103 0.000 1.079 234 I HN 0.462 nan 8.210 nan 0.000 0.425 235 T N -2.087 112.455 114.554 -0.020 0.000 3.100 235 T HA 0.247 4.576 4.350 -0.035 0.000 0.253 235 T C 1.584 176.252 174.700 -0.054 0.000 1.118 235 T CA 0.407 62.481 62.100 -0.043 0.000 1.058 235 T CB 0.229 69.069 68.868 -0.047 0.000 0.953 235 T HN 0.522 nan 8.240 nan 0.000 0.515 236 G N 1.076 109.833 108.800 -0.071 0.000 2.143 236 G HA2 -0.206 3.733 3.960 -0.035 0.000 0.248 236 G HA3 -0.206 3.733 3.960 -0.035 0.000 0.248 236 G C -0.090 174.781 174.900 -0.048 0.000 0.991 236 G CA 0.380 45.434 45.100 -0.077 0.000 0.689 236 G HN 0.626 nan 8.290 nan 0.000 0.522 237 L N -0.776 120.427 121.223 -0.034 0.000 2.397 237 L HA 0.676 4.995 4.340 -0.035 0.000 0.266 237 L C 0.457 177.316 176.870 -0.018 0.000 1.040 237 L CA -1.273 53.552 54.840 -0.025 0.000 0.800 237 L CB 0.817 42.862 42.059 -0.024 0.000 1.324 237 L HN -0.020 nan 8.230 nan 0.000 0.469 238 Q N 0.296 120.083 119.800 -0.022 0.000 2.266 238 Q HA 0.411 4.730 4.340 -0.035 0.000 0.261 238 Q C -2.429 173.529 176.000 -0.070 0.000 0.985 238 Q CA -2.084 53.697 55.803 -0.037 0.000 0.873 238 Q CB 1.547 30.274 28.738 -0.018 0.000 1.306 238 Q HN 0.196 nan 8.270 nan 0.000 0.447 239 P HA 0.068 nan 4.420 nan 0.000 0.271 239 P C 0.005 177.252 177.300 -0.089 0.000 1.226 239 P CA 0.269 63.232 63.100 -0.229 0.000 0.765 239 P CB 0.850 32.139 31.700 -0.685 0.000 0.835 240 G N 2.760 111.561 108.800 0.001 0.000 2.756 240 G HA2 0.123 4.062 3.960 -0.035 0.000 0.203 240 G HA3 0.123 4.062 3.960 -0.035 0.000 0.203 240 G C -0.429 174.520 174.900 0.082 0.000 2.015 240 G CA 0.129 45.261 45.100 0.054 0.000 0.835 240 G HN 0.360 nan 8.290 nan 0.000 0.648 241 D N -0.739 119.732 120.400 0.117 0.000 2.340 241 D HA 0.472 5.091 4.640 -0.035 0.000 0.240 241 D C -1.647 174.779 176.300 0.209 0.000 1.001 241 D CA -0.358 53.721 54.000 0.132 0.000 0.888 241 D CB 2.573 43.415 40.800 0.070 0.000 1.310 241 D HN 0.049 nan 8.370 nan 0.000 0.474 242 F N 2.223 122.221 119.950 0.079 0.000 2.430 242 F HA 0.324 4.830 4.527 -0.035 0.000 0.362 242 F C -1.173 174.702 175.800 0.126 0.000 1.103 242 F CA -0.820 57.232 58.000 0.086 0.000 1.045 242 F CB 0.731 39.771 39.000 0.066 0.000 1.276 242 F HN -0.048 nan 8.300 nan 0.000 0.444 243 V N 6.432 126.076 119.914 -0.451 0.000 2.406 243 V HA 0.166 4.265 4.120 -0.035 0.000 0.272 243 V C -0.059 175.621 176.094 -0.689 0.000 1.043 243 V CA -0.488 61.542 62.300 -0.449 0.000 0.915 243 V CB 0.816 32.487 31.823 -0.254 0.000 0.988 243 V HN 0.733 nan 8.190 nan 0.000 0.466 244 H N 3.632 122.310 119.070 -0.652 0.000 2.581 244 H HA 0.395 4.930 4.556 -0.035 0.000 0.308 244 H C -0.740 174.435 175.328 -0.255 0.000 1.040 244 H CA -0.493 55.269 56.048 -0.478 0.000 1.231 244 H CB 1.018 30.657 29.762 -0.206 0.000 1.396 244 H HN 0.660 nan 8.280 nan 0.000 0.467 245 T N 6.789 121.103 114.554 -0.400 0.000 2.771 245 T HA 0.329 4.658 4.350 -0.035 0.000 0.281 245 T C 0.093 174.412 174.700 -0.634 0.000 0.982 245 T CA -0.580 61.265 62.100 -0.425 0.000 0.978 245 T CB 1.117 69.845 68.868 -0.233 0.000 0.930 245 T HN 0.436 nan 8.240 nan 0.000 0.447 246 L N 1.804 122.670 121.223 -0.594 0.000 2.330 246 L HA 0.703 5.023 4.340 -0.035 0.000 0.271 246 L C 1.239 177.780 176.870 -0.550 0.000 1.013 246 L CA -0.510 53.997 54.840 -0.554 0.000 0.816 246 L CB 1.671 43.504 42.059 -0.378 0.000 1.287 246 L HN 0.819 nan 8.230 nan 0.000 0.435 247 G N -0.479 108.045 108.800 -0.460 0.000 2.606 247 G HA2 -0.035 3.904 3.960 -0.035 0.000 0.213 247 G HA3 -0.035 3.904 3.960 -0.035 0.000 0.213 247 G C -0.262 174.608 174.900 -0.049 0.000 2.020 247 G CA -0.004 44.893 45.100 -0.337 0.000 0.814 247 G HN 0.553 nan 8.290 nan 0.000 0.685 248 D N 1.899 122.436 120.400 0.229 0.000 2.422 248 D HA 0.470 5.090 4.640 -0.035 0.000 0.227 248 D C -0.101 176.378 176.300 0.298 0.000 1.190 248 D CA -0.235 53.970 54.000 0.342 0.000 0.905 248 D CB 0.675 41.661 40.800 0.309 0.000 1.034 248 D HN 0.251 nan 8.370 nan 0.000 0.507 249 A N 5.427 128.365 122.820 0.197 0.000 2.276 249 A HA 0.475 4.774 4.320 -0.035 0.000 0.300 249 A C -0.174 177.512 177.584 0.169 0.000 1.235 249 A CA -0.505 51.599 52.037 0.112 0.000 0.867 249 A CB 0.443 19.465 19.000 0.036 0.000 1.137 249 A HN 0.743 nan 8.150 nan 0.000 0.527 250 H N 0.433 119.540 119.070 0.061 0.000 2.946 250 H HA 0.743 5.278 4.556 -0.035 0.000 0.365 250 H C -1.782 173.558 175.328 0.018 0.000 1.197 250 H CA -1.330 54.720 56.048 0.003 0.000 1.131 250 H CB 1.380 31.089 29.762 -0.088 0.000 1.849 250 H HN 0.424 nan 8.280 nan 0.000 0.555 251 I N 1.951 122.571 120.570 0.083 0.000 2.499 251 I HA 0.169 4.318 4.170 -0.035 0.000 0.288 251 I C -0.910 175.255 176.117 0.080 0.000 1.048 251 I CA -0.809 60.562 61.300 0.118 0.000 1.062 251 I CB 1.655 39.718 38.000 0.105 0.000 1.238 251 I HN 0.422 nan 8.210 nan 0.000 0.426 252 Y N 5.177 125.578 120.300 0.168 0.000 2.411 252 Y HA 0.120 4.649 4.550 -0.035 0.000 0.333 252 Y C 1.393 177.297 175.900 0.006 0.000 1.186 252 Y CA -0.046 58.074 58.100 0.033 0.000 1.381 252 Y CB 0.753 39.111 38.460 -0.169 0.000 1.273 252 Y HN 0.510 nan 8.280 nan 0.000 0.546 253 L N 1.886 123.189 121.223 0.134 0.000 2.129 253 L HA -0.295 4.024 4.340 -0.035 0.000 0.212 253 L C 1.970 178.887 176.870 0.078 0.000 1.087 253 L CA 1.611 56.503 54.840 0.087 0.000 0.757 253 L CB -0.329 41.769 42.059 0.064 0.000 0.896 253 L HN 0.775 nan 8.230 nan 0.000 0.434 254 N N -1.166 117.561 118.700 0.044 0.000 2.494 254 N HA -0.175 4.544 4.740 -0.035 0.000 0.182 254 N C 1.203 176.791 175.510 0.129 0.000 1.076 254 N CA 0.808 53.878 53.050 0.034 0.000 0.908 254 N CB -0.340 38.130 38.487 -0.030 0.000 0.967 254 N HN 0.560 nan 8.380 nan 0.000 0.449 255 H N -0.285 118.858 119.070 0.121 0.000 2.551 255 H HA 0.271 4.806 4.556 -0.035 0.000 0.271 255 H C 1.452 176.830 175.328 0.084 0.000 0.984 255 H CA -0.643 55.469 56.048 0.107 0.000 1.164 255 H CB 0.607 30.460 29.762 0.153 0.000 1.437 255 H HN 0.063 nan 8.280 nan 0.000 0.550 256 I N 1.139 121.818 120.570 0.181 0.000 2.179 256 I HA -0.224 3.925 4.170 -0.035 0.000 0.242 256 I C 2.099 178.264 176.117 0.080 0.000 1.088 256 I CA 1.325 62.690 61.300 0.109 0.000 1.357 256 I CB -0.556 37.488 38.000 0.073 0.000 1.051 256 I HN 0.363 nan 8.210 nan 0.000 0.409 257 E N 0.905 121.151 120.200 0.076 0.000 2.031 257 E HA -0.153 4.176 4.350 -0.035 0.000 0.193 257 E C -0.277 176.352 176.600 0.048 0.000 0.994 257 E CA 1.350 57.781 56.400 0.053 0.000 0.800 257 E CB -1.874 27.854 29.700 0.047 0.000 0.752 257 E HN 0.431 nan 8.360 nan 0.000 0.447 258 P HA -0.083 nan 4.420 nan 0.000 0.222 258 P C 1.679 179.000 177.300 0.035 0.000 1.147 258 P CA 0.937 64.062 63.100 0.040 0.000 0.790 258 P CB 0.003 31.726 31.700 0.039 0.000 0.780 259 L N -0.682 120.572 121.223 0.050 0.000 2.240 259 L HA -0.007 4.312 4.340 -0.035 0.000 0.211 259 L C 2.623 179.510 176.870 0.028 0.000 1.106 259 L CA 0.980 55.848 54.840 0.047 0.000 0.793 259 L CB -0.442 41.655 42.059 0.062 0.000 0.927 259 L HN -0.133 nan 8.230 nan 0.000 0.446 260 K N 0.225 120.639 120.400 0.024 0.000 2.148 260 K HA -0.069 4.230 4.320 -0.035 0.000 0.204 260 K C 1.966 178.566 176.600 0.000 0.000 1.050 260 K CA 1.225 57.518 56.287 0.010 0.000 0.942 260 K CB -0.054 32.453 32.500 0.011 0.000 0.724 260 K HN 0.356 nan 8.250 nan 0.000 0.446 261 I N 0.665 121.236 120.570 0.002 0.000 2.439 261 I HA -0.219 3.930 4.170 -0.035 0.000 0.251 261 I C 2.694 178.795 176.117 -0.027 0.000 1.139 261 I CA 0.874 62.167 61.300 -0.012 0.000 1.438 261 I CB -0.144 37.853 38.000 -0.005 0.000 1.085 261 I HN 0.204 nan 8.210 nan 0.000 0.427 262 Q N 0.769 120.564 119.800 -0.008 0.000 2.172 262 Q HA -0.145 4.175 4.340 -0.035 0.000 0.200 262 Q C 2.293 178.285 176.000 -0.013 0.000 0.964 262 Q CA 1.005 56.805 55.803 -0.006 0.000 0.855 262 Q CB 0.245 29.015 28.738 0.053 0.000 0.918 262 Q HN 0.378 nan 8.270 nan 0.000 0.444 263 L N 0.704 121.924 121.223 -0.005 0.000 2.141 263 L HA -0.167 4.152 4.340 -0.035 0.000 0.209 263 L C 2.193 179.044 176.870 -0.031 0.000 1.094 263 L CA 1.605 56.438 54.840 -0.011 0.000 0.763 263 L CB -0.805 41.247 42.059 -0.013 0.000 0.908 263 L HN 0.348 nan 8.230 nan 0.000 0.437 264 Q N -0.326 119.449 119.800 -0.043 0.000 2.119 264 Q HA -0.086 4.233 4.340 -0.035 0.000 0.201 264 Q C 0.735 176.684 176.000 -0.086 0.000 0.972 264 Q CA 0.768 56.539 55.803 -0.053 0.000 0.847 264 Q CB 0.105 28.815 28.738 -0.047 0.000 0.903 264 Q HN 0.264 nan 8.270 nan 0.000 0.433 265 R N 0.720 121.133 120.500 -0.145 0.000 2.694 265 R HA 0.115 4.434 4.340 -0.035 0.000 0.268 265 R C -0.348 175.848 176.300 -0.173 0.000 1.061 265 R CA 0.239 56.181 56.100 -0.263 0.000 1.133 265 R CB 0.454 30.410 30.300 -0.574 0.000 1.020 265 R HN 0.101 nan 8.270 nan 0.000 0.475 266 E N 2.574 122.699 120.200 -0.125 0.000 2.197 266 E HA 0.218 4.547 4.350 -0.035 0.000 0.281 266 E C -2.215 174.379 176.600 -0.010 0.000 0.995 266 E CA -2.075 54.297 56.400 -0.047 0.000 0.808 266 E CB 1.380 31.072 29.700 -0.013 0.000 1.093 266 E HN 0.301 nan 8.360 nan 0.000 0.394 267 P HA 0.039 nan 4.420 nan 0.000 0.268 267 P C -0.794 176.315 177.300 -0.319 0.000 1.204 267 P CA 0.346 63.261 63.100 -0.307 0.000 0.768 267 P CB 0.575 31.861 31.700 -0.691 0.000 0.842 268 R N 4.088 124.471 120.500 -0.195 0.000 2.643 268 R HA 0.472 4.791 4.340 -0.035 0.000 0.272 268 R C -2.384 173.924 176.300 0.014 0.000 0.995 268 R CA -2.254 53.795 56.100 -0.085 0.000 1.032 268 R CB -0.025 30.238 30.300 -0.061 0.000 1.126 268 R HN 0.294 nan 8.270 nan 0.000 0.505 269 P HA -0.101 nan 4.420 nan 0.000 0.264 269 P C -0.608 176.860 177.300 0.280 0.000 1.183 269 P CA 0.424 63.656 63.100 0.221 0.000 0.763 269 P CB 0.220 31.996 31.700 0.127 0.000 0.807 270 F N 5.068 125.162 119.950 0.240 0.000 2.563 270 F HA 0.095 4.601 4.527 -0.034 0.000 0.363 270 F C -1.073 174.794 175.800 0.112 0.000 1.123 270 F CA -1.905 56.195 58.000 0.166 0.000 1.307 270 F CB -0.886 38.163 39.000 0.081 0.000 1.115 270 F HN 0.307 nan 8.300 nan 0.000 0.592 271 P HA 0.141 nan 4.420 nan 0.000 0.277 271 P C -1.207 176.114 177.300 0.035 0.000 1.276 271 P CA -0.429 62.738 63.100 0.112 0.000 0.788 271 P CB 1.019 32.715 31.700 -0.007 0.000 1.114 272 K N -0.003 120.360 120.400 -0.061 0.000 2.259 272 K HA 0.514 4.813 4.320 -0.035 0.000 0.252 272 K C -0.745 175.698 176.600 -0.261 0.000 0.936 272 K CA -0.992 55.250 56.287 -0.075 0.000 0.810 272 K CB 1.684 34.179 32.500 -0.008 0.000 1.143 272 K HN 0.274 nan 8.250 nan 0.000 0.427 273 L N 2.730 123.742 121.223 -0.352 0.000 2.282 273 L HA 0.355 4.674 4.340 -0.035 0.000 0.288 273 L C -0.691 176.037 176.870 -0.237 0.000 1.033 273 L CA -0.096 54.419 54.840 -0.543 0.000 0.807 273 L CB 0.792 42.229 42.059 -1.037 0.000 1.209 273 L HN 0.470 nan 8.230 nan 0.000 0.423 274 R N 5.913 126.321 120.500 -0.153 0.000 2.387 274 R HA 0.532 4.851 4.340 -0.035 0.000 0.314 274 R C -1.050 175.228 176.300 -0.037 0.000 0.958 274 R CA -0.729 55.343 56.100 -0.047 0.000 0.846 274 R CB 1.649 31.924 30.300 -0.041 0.000 1.147 274 R HN 0.639 nan 8.270 nan 0.000 0.447 275 I N 5.237 125.784 120.570 -0.038 0.000 2.297 275 I HA 0.062 4.211 4.170 -0.035 0.000 0.291 275 I C 1.451 177.484 176.117 -0.139 0.000 1.033 275 I CA -0.187 61.003 61.300 -0.183 0.000 1.253 275 I CB 1.154 38.992 38.000 -0.270 0.000 1.396 275 I HN 0.548 nan 8.210 nan 0.000 0.476 276 L N 6.355 127.481 121.223 -0.161 0.000 2.549 276 L HA 0.008 4.327 4.340 -0.035 0.000 0.229 276 L C 0.967 177.793 176.870 -0.073 0.000 1.158 276 L CA 0.738 55.522 54.840 -0.093 0.000 0.842 276 L CB -0.766 41.243 42.059 -0.083 0.000 0.952 276 L HN 0.680 nan 8.230 nan 0.000 0.452 277 R N -0.757 119.686 120.500 -0.095 0.000 2.692 277 R HA 0.372 4.691 4.340 -0.035 0.000 0.269 277 R C -1.027 175.287 176.300 0.023 0.000 1.030 277 R CA -1.034 55.041 56.100 -0.042 0.000 0.882 277 R CB 1.088 31.348 30.300 -0.066 0.000 1.250 277 R HN -0.274 nan 8.270 nan 0.000 0.465 278 K N 2.075 122.519 120.400 0.073 0.000 2.315 278 K HA 0.211 4.510 4.320 -0.035 0.000 0.291 278 K C -0.513 176.117 176.600 0.051 0.000 1.074 278 K CA -0.425 55.954 56.287 0.153 0.000 0.936 278 K CB 0.852 33.373 32.500 0.034 0.000 1.049 278 K HN 0.523 nan 8.250 nan 0.000 0.471 279 V N 2.801 122.762 119.914 0.078 0.000 2.483 279 V HA 0.367 4.466 4.120 -0.035 0.000 0.295 279 V C 0.518 176.517 176.094 -0.158 0.000 1.035 279 V CA -0.235 61.948 62.300 -0.196 0.000 0.896 279 V CB 1.800 33.234 31.823 -0.648 0.000 0.986 279 V HN 0.869 nan 8.190 nan 0.000 0.447 280 E N 3.229 123.337 120.200 -0.153 0.000 2.122 280 E HA 0.069 4.398 4.350 -0.035 0.000 0.190 280 E C 0.995 177.537 176.600 -0.096 0.000 0.977 280 E CA 1.391 57.728 56.400 -0.105 0.000 0.820 280 E CB 0.124 29.777 29.700 -0.077 0.000 0.770 280 E HN 0.977 nan 8.360 nan 0.000 0.462 281 T N -2.198 112.278 114.554 -0.131 0.000 2.916 281 T HA 0.368 4.697 4.350 -0.035 0.000 0.292 281 T C 0.879 175.541 174.700 -0.063 0.000 1.064 281 T CA -0.790 61.270 62.100 -0.067 0.000 1.011 281 T CB 1.624 70.475 68.868 -0.029 0.000 1.152 281 T HN -0.169 nan 8.240 nan 0.000 0.510 282 I N 0.688 121.315 120.570 0.095 0.000 2.493 282 I HA -0.021 4.128 4.170 -0.035 0.000 0.254 282 I C 1.588 177.874 176.117 0.282 0.000 1.160 282 I CA 1.388 62.865 61.300 0.295 0.000 1.445 282 I CB -0.411 37.730 38.000 0.235 0.000 1.086 282 I HN 0.694 nan 8.210 nan 0.000 0.433 283 D N -0.191 120.293 120.400 0.140 0.000 2.317 283 D HA -0.128 4.491 4.640 -0.035 0.000 0.211 283 D C 1.270 177.625 176.300 0.091 0.000 0.966 283 D CA 0.710 54.786 54.000 0.126 0.000 0.876 283 D CB 0.016 40.868 40.800 0.086 0.000 0.927 283 D HN 0.369 nan 8.370 nan 0.000 0.519 284 D N -0.682 119.721 120.400 0.005 0.000 2.355 284 D HA -0.045 4.574 4.640 -0.035 0.000 0.218 284 D C 0.013 176.283 176.300 -0.050 0.000 1.004 284 D CA -0.138 53.828 54.000 -0.057 0.000 0.880 284 D CB 0.035 40.748 40.800 -0.144 0.000 0.911 284 D HN -0.065 nan 8.370 nan 0.000 0.528 285 F N 1.430 121.414 119.950 0.057 0.000 2.538 285 F HA 0.234 4.740 4.527 -0.036 0.000 0.371 285 F C 1.073 176.927 175.800 0.090 0.000 1.087 285 F CA 0.349 58.390 58.000 0.069 0.000 1.250 285 F CB 0.578 39.688 39.000 0.183 0.000 1.110 285 F HN -0.347 nan 8.300 nan 0.000 0.570 286 K N 1.565 122.145 120.400 0.299 0.000 2.466 286 K HA 0.438 4.738 4.320 -0.035 0.000 0.260 286 K C 0.394 177.128 176.600 0.223 0.000 1.011 286 K CA -0.944 55.458 56.287 0.193 0.000 0.871 286 K CB 2.082 34.638 32.500 0.092 0.000 1.404 286 K HN 0.197 nan 8.250 nan 0.000 0.450 287 V N 1.428 121.430 119.914 0.146 0.000 2.392 287 V HA -0.258 3.841 4.120 -0.035 0.000 0.249 287 V C 2.064 178.235 176.094 0.128 0.000 1.059 287 V CA 2.238 64.618 62.300 0.134 0.000 1.051 287 V CB -0.903 30.929 31.823 0.015 0.000 0.658 287 V HN 0.880 nan 8.190 nan 0.000 0.455 288 E N 0.020 120.256 120.200 0.061 0.000 2.409 288 E HA -0.220 4.109 4.350 -0.035 0.000 0.198 288 E C 0.959 177.542 176.600 -0.029 0.000 1.024 288 E CA 1.271 57.684 56.400 0.021 0.000 0.861 288 E CB -0.281 29.422 29.700 0.005 0.000 0.788 288 E HN 0.573 nan 8.360 nan 0.000 0.521 289 D N -0.072 120.271 120.400 -0.095 0.000 2.349 289 D HA 0.096 4.715 4.640 -0.035 0.000 0.215 289 D C -0.426 175.549 176.300 -0.542 0.000 1.016 289 D CA 0.395 54.200 54.000 -0.325 0.000 0.870 289 D CB 0.075 40.620 40.800 -0.424 0.000 0.917 289 D HN 0.129 nan 8.370 nan 0.000 0.524 290 F N 0.406 120.356 119.950 -0.000 0.000 2.546 290 F HA 0.455 4.961 4.527 -0.035 0.000 0.320 290 F C 0.171 175.972 175.800 0.001 0.000 1.076 290 F CA -0.939 57.051 58.000 -0.016 0.000 0.928 290 F CB 2.002 41.001 39.000 -0.001 0.000 1.189 290 F HN -0.418 nan 8.300 nan 0.000 0.465 291 Q N 2.634 122.519 119.800 0.142 0.000 2.313 291 Q HA 0.384 4.703 4.340 -0.035 0.000 0.255 291 Q C -1.841 174.054 176.000 -0.174 0.000 0.944 291 Q CA -0.521 55.291 55.803 0.016 0.000 0.881 291 Q CB 1.830 30.562 28.738 -0.009 0.000 1.375 291 Q HN 0.537 nan 8.270 nan 0.000 0.422 292 I N 3.109 123.471 120.570 -0.346 0.000 2.441 292 I HA 0.217 4.366 4.170 -0.035 0.000 0.287 292 I C -0.012 175.917 176.117 -0.313 0.000 1.049 292 I CA 0.428 61.364 61.300 -0.608 0.000 1.381 292 I CB 1.372 38.696 38.000 -1.126 0.000 1.409 292 I HN 0.748 nan 8.210 nan 0.000 0.523 293 E N 4.099 124.149 120.200 -0.250 0.000 2.210 293 E HA 0.490 4.819 4.350 -0.035 0.000 0.266 293 E C 0.291 176.856 176.600 -0.058 0.000 0.883 293 E CA -0.490 55.840 56.400 -0.117 0.000 0.761 293 E CB 1.338 30.988 29.700 -0.085 0.000 1.156 293 E HN 0.806 nan 8.360 nan 0.000 0.412 294 G N 3.758 112.550 108.800 -0.012 0.000 2.272 294 G HA2 -0.302 3.637 3.960 -0.035 0.000 0.280 294 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.280 294 G C -0.903 174.053 174.900 0.094 0.000 1.067 294 G CA 0.484 45.601 45.100 0.028 0.000 0.902 294 G HN 0.450 nan 8.290 nan 0.000 0.500 295 Y N 1.385 121.636 120.300 -0.082 0.000 2.504 295 Y HA 0.521 5.051 4.550 -0.034 0.000 0.339 295 Y C -0.079 175.792 175.900 -0.049 0.000 0.974 295 Y CA -2.168 55.890 58.100 -0.071 0.000 1.232 295 Y CB 0.513 38.889 38.460 -0.140 0.000 1.108 295 Y HN 0.187 nan 8.280 nan 0.000 0.509 296 N N 9.085 127.641 118.700 -0.239 0.000 2.976 296 N HA 0.227 4.946 4.740 -0.035 0.000 0.255 296 N C -2.881 172.387 175.510 -0.403 0.000 1.312 296 N CA -1.086 51.783 53.050 -0.301 0.000 0.897 296 N CB 1.346 39.733 38.487 -0.166 0.000 1.184 296 N HN 0.449 nan 8.380 nan 0.000 0.497 297 P HA 0.246 nan 4.420 nan 0.000 0.293 297 P C -0.459 176.662 177.300 -0.298 0.000 1.304 297 P CA -0.147 62.705 63.100 -0.414 0.000 0.767 297 P CB 1.293 32.684 31.700 -0.515 0.000 1.247 298 H N -0.717 118.290 119.070 -0.104 0.000 2.488 298 H HA 0.290 4.825 4.556 -0.035 0.000 0.347 298 H C -1.628 173.671 175.328 -0.048 0.000 1.174 298 H CA -1.324 54.687 56.048 -0.062 0.000 1.307 298 H CB -0.249 29.494 29.762 -0.032 0.000 1.517 298 H HN 0.320 nan 8.280 nan 0.000 0.554 299 P HA -0.070 nan 4.420 nan 0.000 0.260 299 P C -0.554 176.774 177.300 0.048 0.000 1.185 299 P CA 0.012 63.138 63.100 0.044 0.000 0.763 299 P CB 0.047 31.770 31.700 0.037 0.000 0.776 300 T N 5.028 119.601 114.554 0.033 0.000 2.923 300 T HA 0.179 4.508 4.350 -0.035 0.000 0.304 300 T C 0.895 175.606 174.700 0.018 0.000 1.044 300 T CA 0.317 62.435 62.100 0.031 0.000 1.141 300 T CB -0.383 68.496 68.868 0.019 0.000 1.023 300 T HN 0.393 nan 8.240 nan 0.000 0.533 301 I N 0.000 120.580 120.570 0.017 0.000 2.984 301 I HA 0.000 4.149 4.170 -0.035 0.000 0.288 301 I CA 0.000 61.303 61.300 0.006 0.000 1.566 301 I CB 0.000 38.006 38.000 0.011 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494