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 3bvf_1_F DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.269 177.300 -0.052 0.000 1.155 0 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 0 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 1 M N 0.290 119.844 119.600 -0.077 0.000 2.556 1 M HA 0.198 4.678 4.480 -0.000 0.000 0.245 1 M C 0.189 176.460 176.300 -0.049 0.000 1.128 1 M CA 0.701 55.962 55.300 -0.065 0.000 1.069 1 M CB 0.125 32.668 32.600 -0.094 0.000 1.469 1 M HN 0.213 nan 8.290 nan 0.000 0.494 2 L N -0.439 120.754 121.223 -0.050 0.000 2.334 2 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 2 L C 0.647 177.523 176.870 0.010 0.000 1.018 2 L CA -0.974 53.860 54.840 -0.010 0.000 0.811 2 L CB 1.719 43.772 42.059 -0.010 0.000 1.271 2 L HN 0.073 nan 8.230 nan 0.000 0.443 3 S N 0.079 115.800 115.700 0.036 0.000 2.593 3 S HA 0.166 4.636 4.470 -0.000 0.000 0.269 3 S C 0.787 175.411 174.600 0.040 0.000 1.334 3 S CA -0.541 57.684 58.200 0.042 0.000 1.015 3 S CB 1.117 64.354 63.200 0.063 0.000 0.912 3 S HN 0.635 nan 8.310 nan 0.000 0.541 4 K N 0.707 121.128 120.400 0.033 0.000 2.044 4 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 4 K C 1.420 178.031 176.600 0.019 0.000 1.049 4 K CA 2.049 58.349 56.287 0.022 0.000 0.927 4 K CB -0.357 32.154 32.500 0.019 0.000 0.713 4 K HN 0.628 nan 8.250 nan 0.000 0.443 5 D N 0.705 121.126 120.400 0.035 0.000 2.117 5 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 5 D C 1.897 178.171 176.300 -0.044 0.000 0.987 5 D CA 0.878 54.866 54.000 -0.019 0.000 0.829 5 D CB -0.097 40.724 40.800 0.035 0.000 0.961 5 D HN 0.076 nan 8.370 nan 0.000 0.460 6 I N 0.954 121.555 120.570 0.052 0.000 2.252 6 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 6 I C 2.512 178.663 176.117 0.056 0.000 1.102 6 I CA 0.663 62.010 61.300 0.078 0.000 1.385 6 I CB -0.764 37.317 38.000 0.135 0.000 1.064 6 I HN 0.037 nan 8.210 nan 0.000 0.414 7 I N 0.752 121.346 120.570 0.040 0.000 2.151 7 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 7 I C 2.655 178.783 176.117 0.019 0.000 1.080 7 I CA 1.608 62.923 61.300 0.026 0.000 1.339 7 I CB -0.390 37.614 38.000 0.008 0.000 1.039 7 I HN 0.217 nan 8.210 nan 0.000 0.409 8 K N 1.122 121.522 120.400 0.001 0.000 2.057 8 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 8 K C 2.171 178.767 176.600 -0.007 0.000 1.050 8 K CA 1.266 57.548 56.287 -0.007 0.000 0.935 8 K CB -0.053 32.433 32.500 -0.023 0.000 0.715 8 K HN 0.222 nan 8.250 nan 0.000 0.439 9 L N 0.800 122.009 121.223 -0.024 0.000 2.083 9 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 9 L C 2.321 179.207 176.870 0.027 0.000 1.083 9 L CA 0.984 55.813 54.840 -0.019 0.000 0.752 9 L CB -0.306 41.721 42.059 -0.053 0.000 0.899 9 L HN 0.228 nan 8.230 nan 0.000 0.433 10 L N -0.657 120.599 121.223 0.054 0.000 2.056 10 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 10 L C 2.120 179.033 176.870 0.072 0.000 1.078 10 L CA 1.459 56.352 54.840 0.089 0.000 0.749 10 L CB -0.547 41.594 42.059 0.136 0.000 0.901 10 L HN 0.315 nan 8.230 nan 0.000 0.433 11 N N -0.220 118.510 118.700 0.051 0.000 2.120 11 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 11 N C 1.715 177.252 175.510 0.045 0.000 1.024 11 N CA 1.176 54.252 53.050 0.042 0.000 0.852 11 N CB 0.033 38.537 38.487 0.028 0.000 1.003 11 N HN 0.313 nan 8.380 nan 0.000 0.424 12 E N 0.128 120.351 120.200 0.038 0.000 2.110 12 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 12 E C 1.852 178.487 176.600 0.058 0.000 0.988 12 E CA 0.850 57.275 56.400 0.042 0.000 0.804 12 E CB 0.031 29.747 29.700 0.027 0.000 0.745 12 E HN 0.266 nan 8.360 nan 0.000 0.458 13 Q N 0.355 120.194 119.800 0.064 0.000 2.119 13 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 13 Q C 2.063 178.121 176.000 0.096 0.000 0.972 13 Q CA 1.022 56.878 55.803 0.088 0.000 0.847 13 Q CB -0.060 28.746 28.738 0.113 0.000 0.903 13 Q HN 0.114 nan 8.270 nan 0.000 0.433 14 V N 1.364 121.324 119.914 0.076 0.000 2.287 14 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 14 V C 1.933 178.077 176.094 0.083 0.000 1.053 14 V CA 2.118 64.458 62.300 0.066 0.000 1.027 14 V CB -0.689 31.165 31.823 0.052 0.000 0.646 14 V HN 0.478 nan 8.190 nan 0.000 0.447 15 N N -0.090 118.658 118.700 0.080 0.000 2.244 15 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 15 N C 1.857 177.430 175.510 0.104 0.000 1.016 15 N CA 1.113 54.214 53.050 0.085 0.000 0.866 15 N CB -0.185 38.342 38.487 0.067 0.000 0.980 15 N HN 0.540 nan 8.380 nan 0.000 0.430 16 K N 1.033 121.500 120.400 0.113 0.000 2.057 16 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 16 K C 1.704 178.407 176.600 0.173 0.000 1.049 16 K CA 0.902 57.275 56.287 0.143 0.000 0.931 16 K CB 0.074 32.651 32.500 0.129 0.000 0.714 16 K HN 0.149 nan 8.250 nan 0.000 0.440 17 E N 0.536 120.836 120.200 0.166 0.000 2.106 17 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 17 E C 2.006 178.716 176.600 0.182 0.000 0.984 17 E CA 1.065 57.579 56.400 0.189 0.000 0.806 17 E CB -0.075 29.732 29.700 0.178 0.000 0.750 17 E HN 0.364 nan 8.360 nan 0.000 0.458 18 M N 0.554 120.254 119.600 0.166 0.000 2.117 18 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 18 M C 2.152 178.531 176.300 0.131 0.000 1.065 18 M CA 1.384 56.790 55.300 0.176 0.000 1.114 18 M CB -0.391 32.306 32.600 0.162 0.000 1.361 18 M HN 0.023 nan 8.290 nan 0.000 0.408 19 N N 0.149 118.920 118.700 0.119 0.000 2.069 19 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 19 N C 1.545 177.101 175.510 0.077 0.000 1.031 19 N CA 2.004 55.108 53.050 0.089 0.000 0.852 19 N CB 0.023 38.568 38.487 0.097 0.000 1.018 19 N HN 0.149 nan 8.380 nan 0.000 0.423 20 S N -0.782 115.015 115.700 0.162 0.000 2.359 20 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 20 S C 2.002 176.706 174.600 0.173 0.000 1.035 20 S CA 1.276 59.599 58.200 0.206 0.000 1.018 20 S CB -0.755 62.724 63.200 0.465 0.000 0.876 20 S HN 0.468 nan 8.310 nan 0.000 0.448 21 S N 1.828 117.638 115.700 0.183 0.000 2.359 21 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 21 S C 1.792 176.447 174.600 0.092 0.000 1.039 21 S CA 1.579 59.863 58.200 0.140 0.000 1.042 21 S CB -0.597 62.670 63.200 0.112 0.000 0.915 21 S HN 0.447 nan 8.310 nan 0.000 0.439 22 N N 1.144 119.876 118.700 0.055 0.000 2.166 22 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 22 N C 1.581 177.108 175.510 0.028 0.000 1.019 22 N CA 1.007 54.079 53.050 0.036 0.000 0.856 22 N CB -0.735 37.768 38.487 0.028 0.000 0.993 22 N HN 0.375 nan 8.380 nan 0.000 0.426 23 L N -0.081 121.113 121.223 -0.050 0.000 2.012 23 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 23 L C 1.604 178.386 176.870 -0.147 0.000 1.073 23 L CA 1.691 56.436 54.840 -0.159 0.000 0.748 23 L CB -0.873 40.928 42.059 -0.429 0.000 0.891 23 L HN 0.124 nan 8.230 nan 0.000 0.431 24 Y N -1.390 118.909 120.300 -0.001 0.000 2.293 24 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 24 Y C 2.464 178.406 175.900 0.071 0.000 1.137 24 Y CA 1.167 59.285 58.100 0.031 0.000 1.202 24 Y CB -0.480 38.027 38.460 0.078 0.000 0.990 24 Y HN 0.163 nan 8.280 nan 0.000 0.537 25 M N -1.164 118.556 119.600 0.201 0.000 2.117 25 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 25 M C 2.492 178.936 176.300 0.240 0.000 1.065 25 M CA 1.450 56.871 55.300 0.201 0.000 1.114 25 M CB -1.338 31.338 32.600 0.127 0.000 1.361 25 M HN 0.217 nan 8.290 nan 0.000 0.408 26 S N 0.085 115.910 115.700 0.208 0.000 2.368 26 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 26 S C 1.976 176.775 174.600 0.332 0.000 1.029 26 S CA 1.058 59.430 58.200 0.287 0.000 0.988 26 S CB -0.013 63.365 63.200 0.297 0.000 0.838 26 S HN 0.414 nan 8.310 nan 0.000 0.462 27 M N 0.721 120.399 119.600 0.129 0.000 2.117 27 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 27 M C 2.558 178.932 176.300 0.124 0.000 1.065 27 M CA 1.642 56.853 55.300 -0.149 0.000 1.114 27 M CB -0.570 31.830 32.600 -0.334 0.000 1.361 27 M HN 0.435 nan 8.290 nan 0.000 0.408 28 S N -0.304 115.538 115.700 0.236 0.000 2.359 28 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 28 S C 2.078 176.928 174.600 0.416 0.000 1.035 28 S CA 2.064 60.455 58.200 0.318 0.000 1.018 28 S CB -0.358 63.096 63.200 0.425 0.000 0.876 28 S HN 0.500 nan 8.310 nan 0.000 0.448 29 S N -0.573 115.388 115.700 0.435 0.000 2.368 29 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 29 S C 1.462 176.321 174.600 0.432 0.000 1.030 29 S CA 1.619 60.075 58.200 0.427 0.000 0.999 29 S CB -0.833 62.565 63.200 0.331 0.000 0.844 29 S HN 0.793 nan 8.310 nan 0.000 0.459 30 W N 1.297 122.773 121.300 0.294 0.000 2.335 30 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 30 W C 2.559 179.278 176.519 0.334 0.000 1.213 30 W CA 1.763 59.311 57.345 0.338 0.000 1.274 30 W CB -0.857 28.771 29.460 0.279 0.000 1.148 30 W HN 0.360 nan 8.180 nan 0.000 0.498 31 C N -1.077 118.556 119.300 0.556 0.000 2.432 31 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 31 C C 2.432 177.526 174.990 0.174 0.000 1.249 31 C CA 1.113 60.350 59.018 0.365 0.000 1.725 31 C CB -1.755 26.125 27.740 0.233 0.000 2.028 31 C HN 0.416 nan 8.230 nan 0.000 0.477 32 Y N 1.349 121.758 120.300 0.181 0.000 2.274 32 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 32 Y C 2.799 178.709 175.900 0.016 0.000 1.145 32 Y CA 1.713 59.869 58.100 0.095 0.000 1.203 32 Y CB -0.328 38.182 38.460 0.083 0.000 0.984 32 Y HN 0.497 nan 8.280 nan 0.000 0.533 33 T N -3.885 110.748 114.554 0.130 0.000 3.129 33 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 33 T C 0.636 175.081 174.700 -0.425 0.000 1.117 33 T CA 0.552 62.583 62.100 -0.114 0.000 1.034 33 T CB -0.193 68.588 68.868 -0.145 0.000 0.968 33 T HN 0.402 nan 8.240 nan 0.000 0.526 34 H N 0.783 119.697 119.070 -0.261 0.000 2.510 34 H HA 0.403 4.959 4.556 -0.000 0.000 0.266 34 H C 0.332 175.603 175.328 -0.096 0.000 1.146 34 H CA -0.172 55.688 56.048 -0.313 0.000 0.993 34 H CB 0.508 29.805 29.762 -0.775 0.000 1.727 34 H HN 0.301 nan 8.280 nan 0.000 0.590 35 S N 0.541 116.262 115.700 0.036 0.000 3.382 35 S HA -0.169 4.301 4.470 -0.000 0.000 0.293 35 S C 0.453 175.115 174.600 0.104 0.000 1.262 35 S CA 0.339 58.583 58.200 0.072 0.000 0.969 35 S CB -1.633 61.604 63.200 0.062 0.000 1.136 35 S HN 0.410 nan 8.310 nan 0.000 0.635 36 L N 2.258 123.544 121.223 0.104 0.000 2.701 36 L HA 0.271 4.611 4.340 -0.000 0.000 0.237 36 L C 1.273 178.130 176.870 -0.022 0.000 1.204 36 L CA -0.376 54.519 54.840 0.092 0.000 1.109 36 L CB 0.342 42.502 42.059 0.168 0.000 1.409 36 L HN 0.231 nan 8.230 nan 0.000 0.428 37 D N 0.138 120.524 120.400 -0.023 0.000 2.312 37 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 37 D C 1.680 177.893 176.300 -0.146 0.000 0.964 37 D CA 0.916 54.829 54.000 -0.144 0.000 0.877 37 D CB 0.250 41.124 40.800 0.125 0.000 0.924 37 D HN 0.393 nan 8.370 nan 0.000 0.515 38 G N 1.044 109.818 108.800 -0.043 0.000 2.414 38 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 38 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 38 G C 1.819 176.732 174.900 0.020 0.000 1.188 38 G CA 1.465 46.555 45.100 -0.016 0.000 0.783 38 G HN 0.472 nan 8.290 nan 0.000 0.537 39 A N 0.861 123.704 122.820 0.039 0.000 1.930 39 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 39 A C 2.693 180.355 177.584 0.130 0.000 1.175 39 A CA 2.042 54.192 52.037 0.189 0.000 0.627 39 A CB -1.085 18.087 19.000 0.287 0.000 0.815 39 A HN 0.540 nan 8.150 nan 0.000 0.443 40 G N 0.092 108.771 108.800 -0.202 0.000 2.491 40 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 40 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 40 G C 1.508 176.257 174.900 -0.252 0.000 1.180 40 G CA 1.355 46.075 45.100 -0.635 0.000 0.774 40 G HN 0.528 nan 8.290 nan 0.000 0.562 41 L N -0.367 120.771 121.223 -0.142 0.000 2.017 41 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 41 L C 2.487 179.517 176.870 0.267 0.000 1.073 41 L CA 1.842 56.802 54.840 0.200 0.000 0.745 41 L CB -0.794 41.365 42.059 0.167 0.000 0.894 41 L HN 0.225 nan 8.230 nan 0.000 0.432 42 F N -0.207 119.803 119.950 0.099 0.000 2.095 42 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 42 F C 2.048 177.948 175.800 0.167 0.000 1.104 42 F CA 2.075 60.136 58.000 0.103 0.000 1.232 42 F CB -0.322 38.713 39.000 0.058 0.000 0.987 42 F HN 0.075 nan 8.300 nan 0.000 0.475 43 L N -1.251 120.123 121.223 0.252 0.000 2.156 43 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 43 L C 2.357 179.341 176.870 0.191 0.000 1.095 43 L CA 1.061 56.019 54.840 0.198 0.000 0.770 43 L CB -0.837 41.407 42.059 0.308 0.000 0.914 43 L HN 0.231 nan 8.230 nan 0.000 0.439 44 F N 1.408 121.440 119.950 0.136 0.000 2.075 44 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 44 F C 2.206 178.035 175.800 0.048 0.000 1.113 44 F CA 1.885 59.970 58.000 0.141 0.000 1.218 44 F CB -0.138 38.998 39.000 0.227 0.000 0.984 44 F HN 0.093 nan 8.300 nan 0.000 0.472 45 D N -1.086 119.425 120.400 0.185 0.000 2.144 45 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 45 D C 2.016 178.223 176.300 -0.155 0.000 0.984 45 D CA 1.651 55.660 54.000 0.016 0.000 0.834 45 D CB -0.602 40.237 40.800 0.065 0.000 0.955 45 D HN 0.450 nan 8.370 nan 0.000 0.465 46 H N 0.722 119.585 119.070 -0.346 0.000 2.353 46 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 46 H C 1.880 177.033 175.328 -0.291 0.000 1.090 46 H CA 1.920 57.730 56.048 -0.397 0.000 1.327 46 H CB -0.184 29.224 29.762 -0.590 0.000 1.383 46 H HN 0.044 nan 8.280 nan 0.000 0.508 47 A N 0.892 123.555 122.820 -0.261 0.000 1.883 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 47 A C 2.641 180.082 177.584 -0.238 0.000 1.186 47 A CA 2.095 54.028 52.037 -0.173 0.000 0.624 47 A CB -1.468 17.486 19.000 -0.078 0.000 0.822 47 A HN 0.616 nan 8.150 nan 0.000 0.444 48 A N -0.514 122.106 122.820 -0.333 0.000 1.933 48 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 48 A C 1.967 179.446 177.584 -0.176 0.000 1.175 48 A CA 2.176 54.061 52.037 -0.253 0.000 0.628 48 A CB -0.479 18.340 19.000 -0.302 0.000 0.814 48 A HN 0.583 nan 8.150 nan 0.000 0.444 49 E N 0.273 120.313 120.200 -0.266 0.000 2.110 49 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 49 E C 1.844 178.096 176.600 -0.581 0.000 0.988 49 E CA 1.526 57.712 56.400 -0.356 0.000 0.804 49 E CB -0.143 29.377 29.700 -0.301 0.000 0.745 49 E HN 0.560 nan 8.360 nan 0.000 0.458 50 E N -0.358 119.569 120.200 -0.456 0.000 2.110 50 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 50 E C 1.931 178.476 176.600 -0.092 0.000 0.988 50 E CA 0.988 57.228 56.400 -0.267 0.000 0.804 50 E CB -0.661 28.993 29.700 -0.077 0.000 0.745 50 E HN 0.446 nan 8.360 nan 0.000 0.458 51 Y N 2.418 122.621 120.300 -0.161 0.000 2.224 51 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 51 Y C 2.045 177.898 175.900 -0.079 0.000 1.146 51 Y CA 1.458 59.506 58.100 -0.087 0.000 1.182 51 Y CB 0.135 38.542 38.460 -0.088 0.000 0.983 51 Y HN -0.072 nan 8.280 nan 0.000 0.524 52 E N -0.403 119.686 120.200 -0.186 0.000 2.118 52 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 52 E C 2.002 178.529 176.600 -0.122 0.000 0.992 52 E CA 1.912 58.190 56.400 -0.204 0.000 0.804 52 E CB -0.639 28.968 29.700 -0.155 0.000 0.741 52 E HN 0.758 nan 8.360 nan 0.000 0.458 53 H N 0.425 119.470 119.070 -0.042 0.000 2.353 53 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 53 H C 2.146 177.421 175.328 -0.088 0.000 1.090 53 H CA 0.865 56.926 56.048 0.021 0.000 1.327 53 H CB 0.028 29.842 29.762 0.087 0.000 1.383 53 H HN 0.197 nan 8.280 nan 0.000 0.508 54 A N 1.660 124.465 122.820 -0.026 0.000 1.908 54 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 54 A C 2.135 179.623 177.584 -0.161 0.000 1.181 54 A CA 1.780 53.758 52.037 -0.098 0.000 0.627 54 A CB -0.350 18.571 19.000 -0.132 0.000 0.818 54 A HN 0.327 nan 8.150 nan 0.000 0.445 55 K N -0.370 119.841 120.400 -0.316 0.000 2.057 55 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 55 K C 2.090 178.641 176.600 -0.081 0.000 1.049 55 K CA 1.613 57.750 56.287 -0.250 0.000 0.931 55 K CB -0.174 32.127 32.500 -0.332 0.000 0.714 55 K HN 0.446 nan 8.250 nan 0.000 0.440 56 K N 0.794 121.176 120.400 -0.031 0.000 2.097 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 56 K C 2.118 178.883 176.600 0.275 0.000 1.050 56 K CA 0.968 57.296 56.287 0.068 0.000 0.938 56 K CB -0.091 32.357 32.500 -0.086 0.000 0.718 56 K HN 0.075 nan 8.250 nan 0.000 0.442 57 L N 0.754 122.112 121.223 0.225 0.000 2.046 57 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 57 L C 2.322 179.284 176.870 0.152 0.000 1.077 57 L CA 1.147 56.126 54.840 0.233 0.000 0.747 57 L CB -0.422 41.691 42.059 0.091 0.000 0.896 57 L HN 0.155 nan 8.230 nan 0.000 0.432 58 I N -0.119 120.490 120.570 0.066 0.000 2.208 58 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 58 I C 2.437 178.566 176.117 0.019 0.000 1.097 58 I CA 1.542 62.857 61.300 0.026 0.000 1.363 58 I CB -0.234 37.760 38.000 -0.010 0.000 1.051 58 I HN 0.170 nan 8.210 nan 0.000 0.413 59 I N -0.061 120.528 120.570 0.033 0.000 2.163 59 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 59 I C 2.487 178.603 176.117 -0.002 0.000 1.085 59 I CA 1.623 62.934 61.300 0.018 0.000 1.347 59 I CB -0.407 37.613 38.000 0.033 0.000 1.044 59 I HN 0.158 nan 8.210 nan 0.000 0.408 60 F N 1.426 121.261 119.950 -0.190 0.000 2.134 60 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 60 F C 2.205 177.854 175.800 -0.253 0.000 1.097 60 F CA 1.600 59.356 58.000 -0.407 0.000 1.264 60 F CB -0.306 38.117 39.000 -0.961 0.000 1.001 60 F HN -0.111 nan 8.300 nan 0.000 0.479 61 L N -0.021 121.122 121.223 -0.133 0.000 2.012 61 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 61 L C 2.341 179.099 176.870 -0.188 0.000 1.073 61 L CA 1.454 56.192 54.840 -0.169 0.000 0.748 61 L CB -1.026 41.006 42.059 -0.044 0.000 0.891 61 L HN 0.140 nan 8.230 nan 0.000 0.431 62 N N 0.486 119.111 118.700 -0.125 0.000 2.061 62 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 62 N C 1.710 177.133 175.510 -0.144 0.000 1.030 62 N CA 1.904 54.890 53.050 -0.107 0.000 0.856 62 N CB -0.380 38.067 38.487 -0.066 0.000 1.023 62 N HN 0.578 nan 8.380 nan 0.000 0.424 63 E N 0.119 120.204 120.200 -0.191 0.000 2.204 63 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 63 E C 0.627 177.079 176.600 -0.247 0.000 0.989 63 E CA 0.852 57.136 56.400 -0.194 0.000 0.824 63 E CB -0.180 29.412 29.700 -0.180 0.000 0.756 63 E HN 0.261 nan 8.360 nan 0.000 0.477 64 N N 0.982 119.470 118.700 -0.352 0.000 2.314 64 N HA 0.010 4.750 4.740 -0.000 0.000 0.200 64 N C -0.437 174.954 175.510 -0.199 0.000 1.135 64 N CA 0.169 53.024 53.050 -0.324 0.000 0.835 64 N CB 0.198 38.391 38.487 -0.491 0.000 0.989 64 N HN 0.130 nan 8.380 nan 0.000 0.478 65 N N 0.020 118.626 118.700 -0.158 0.000 2.735 65 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 65 N C -1.179 174.270 175.510 -0.101 0.000 1.083 65 N CA 0.415 53.398 53.050 -0.112 0.000 0.703 65 N CB -1.408 37.021 38.487 -0.097 0.000 1.005 65 N HN -0.007 nan 8.380 nan 0.000 0.550 66 V N 0.787 120.632 119.914 -0.114 0.000 2.350 66 V HA 0.354 4.473 4.120 -0.000 0.000 0.276 66 V C -1.808 174.250 176.094 -0.061 0.000 1.028 66 V CA -1.487 60.761 62.300 -0.086 0.000 0.860 66 V CB 1.589 33.353 31.823 -0.098 0.000 0.990 66 V HN -0.026 nan 8.190 nan 0.000 0.453 67 P HA 0.064 nan 4.420 nan 0.000 0.264 67 P C -0.436 176.853 177.300 -0.019 0.000 1.193 67 P CA 0.104 63.186 63.100 -0.029 0.000 0.763 67 P CB 0.403 32.089 31.700 -0.023 0.000 0.810 68 V N 5.214 125.120 119.914 -0.012 0.000 2.461 68 V HA 0.108 4.228 4.120 -0.000 0.000 0.275 68 V C 0.592 176.690 176.094 0.007 0.000 1.047 68 V CA 0.074 62.374 62.300 0.001 0.000 0.955 68 V CB 0.430 32.255 31.823 0.004 0.000 0.988 68 V HN 0.472 nan 8.190 nan 0.000 0.471 69 Q N 5.321 125.128 119.800 0.013 0.000 2.462 69 Q HA 0.487 4.827 4.340 -0.000 0.000 0.247 69 Q C -1.058 174.956 176.000 0.024 0.000 1.044 69 Q CA -0.298 55.514 55.803 0.015 0.000 0.803 69 Q CB 1.640 30.384 28.738 0.012 0.000 1.190 69 Q HN 0.647 nan 8.270 nan 0.000 0.507 70 L N 2.736 123.975 121.223 0.026 0.000 2.290 70 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 70 L C 0.914 177.803 176.870 0.031 0.000 1.078 70 L CA -0.367 54.494 54.840 0.035 0.000 0.815 70 L CB 0.757 42.841 42.059 0.042 0.000 1.162 70 L HN 0.578 nan 8.230 nan 0.000 0.435 71 T N -0.562 114.012 114.554 0.034 0.000 2.849 71 T HA 0.225 4.575 4.350 -0.000 0.000 0.276 71 T C 0.415 175.133 174.700 0.030 0.000 0.971 71 T CA -0.708 61.410 62.100 0.029 0.000 0.949 71 T CB 1.541 70.427 68.868 0.030 0.000 1.093 71 T HN 0.433 nan 8.240 nan 0.000 0.545 72 S N 0.331 116.046 115.700 0.025 0.000 2.549 72 S HA 0.258 4.728 4.470 -0.000 0.000 0.286 72 S C 0.023 174.640 174.600 0.029 0.000 1.314 72 S CA -0.801 57.413 58.200 0.023 0.000 1.062 72 S CB -0.780 62.430 63.200 0.017 0.000 0.865 72 S HN 0.488 nan 8.310 nan 0.000 0.498 73 I N 4.842 125.430 120.570 0.030 0.000 2.312 73 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 73 I C 0.804 176.936 176.117 0.025 0.000 1.031 73 I CA -0.248 61.073 61.300 0.035 0.000 1.293 73 I CB 0.451 38.476 38.000 0.041 0.000 1.403 73 I HN 0.513 nan 8.210 nan 0.000 0.484 74 S N 4.682 120.396 115.700 0.023 0.000 2.568 74 S HA 0.328 4.798 4.470 -0.000 0.000 0.282 74 S C 0.688 175.297 174.600 0.015 0.000 1.338 74 S CA -0.676 57.534 58.200 0.015 0.000 1.045 74 S CB 0.779 63.985 63.200 0.011 0.000 0.873 74 S HN 0.750 nan 8.310 nan 0.000 0.516 75 A N 4.591 127.419 122.820 0.014 0.000 2.524 75 A HA 0.393 4.712 4.320 -0.000 0.000 0.250 75 A C -1.604 175.998 177.584 0.029 0.000 1.078 75 A CA -1.017 51.031 52.037 0.019 0.000 0.761 75 A CB -0.584 18.424 19.000 0.013 0.000 1.012 75 A HN 0.577 nan 8.150 nan 0.000 0.500 76 P HA 0.175 nan 4.420 nan 0.000 0.274 76 P C -0.369 176.979 177.300 0.078 0.000 1.237 76 P CA -0.437 62.687 63.100 0.041 0.000 0.793 76 P CB 0.524 32.256 31.700 0.054 0.000 0.977 77 E N 0.734 120.942 120.200 0.012 0.000 2.502 77 E HA -0.090 4.260 4.350 -0.000 0.000 0.261 77 E C 0.964 177.509 176.600 -0.091 0.000 0.974 77 E CA 0.420 56.744 56.400 -0.126 0.000 0.936 77 E CB 0.125 29.658 29.700 -0.278 0.000 0.926 77 E HN 0.632 nan 8.360 nan 0.000 0.459 78 H N 1.386 120.287 119.070 -0.281 0.000 3.255 78 H HA 0.251 4.807 4.556 -0.000 0.000 0.256 78 H C -0.260 174.954 175.328 -0.190 0.000 1.049 78 H CA -0.278 55.722 56.048 -0.080 0.000 1.202 78 H CB 0.568 30.359 29.762 0.048 0.000 1.497 78 H HN 0.147 nan 8.280 nan 0.000 0.503 79 K N 1.092 120.962 120.400 -0.882 0.000 2.211 79 K HA 0.459 4.779 4.320 -0.000 0.000 0.275 79 K C -1.477 174.551 176.600 -0.953 0.000 1.024 79 K CA -0.405 55.539 56.287 -0.572 0.000 0.887 79 K CB 1.551 33.775 32.500 -0.460 0.000 1.084 79 K HN -0.063 nan 8.250 nan 0.000 0.463 80 F N 0.222 119.973 119.950 -0.331 0.000 2.613 80 F HA 0.236 4.763 4.527 -0.000 0.000 0.314 80 F C 1.292 176.764 175.800 -0.546 0.000 1.075 80 F CA -0.805 56.804 58.000 -0.652 0.000 0.945 80 F CB 1.936 40.220 39.000 -1.194 0.000 1.310 80 F HN 0.522 nan 8.300 nan 0.000 0.467 81 E N 0.851 120.912 120.200 -0.230 0.000 2.170 81 E HA 0.335 4.685 4.350 -0.000 0.000 0.191 81 E C 0.670 177.198 176.600 -0.119 0.000 0.981 81 E CA 0.488 56.826 56.400 -0.103 0.000 0.830 81 E CB 0.476 30.143 29.700 -0.054 0.000 0.775 81 E HN 0.791 nan 8.360 nan 0.000 0.470 82 G N -0.273 108.300 108.800 -0.379 0.000 2.315 82 G HA2 0.076 4.036 3.960 -0.000 0.000 0.294 82 G HA3 0.076 4.036 3.960 -0.000 0.000 0.294 82 G C -0.275 174.482 174.900 -0.238 0.000 1.300 82 G CA -0.635 44.333 45.100 -0.220 0.000 0.843 82 G HN 0.030 nan 8.290 nan 0.000 0.527 83 L N 0.303 121.546 121.223 0.033 0.000 2.012 83 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 83 L C 2.904 179.866 176.870 0.153 0.000 1.073 83 L CA 3.529 58.449 54.840 0.134 0.000 0.748 83 L CB -0.778 41.390 42.059 0.182 0.000 0.891 83 L HN 0.692 nan 8.230 nan 0.000 0.431 84 T N -0.883 113.721 114.554 0.083 0.000 2.708 84 T HA -0.266 4.084 4.350 -0.000 0.000 0.266 84 T C 1.772 176.521 174.700 0.082 0.000 1.037 84 T CA 1.706 63.856 62.100 0.084 0.000 1.146 84 T CB -0.290 68.602 68.868 0.040 0.000 0.865 84 T HN 0.479 nan 8.240 nan 0.000 0.435 85 Q N 0.310 120.117 119.800 0.011 0.000 2.084 85 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 85 Q C 2.391 178.368 176.000 -0.039 0.000 0.978 85 Q CA 1.310 57.107 55.803 -0.011 0.000 0.844 85 Q CB -0.317 28.393 28.738 -0.047 0.000 0.898 85 Q HN 0.539 nan 8.270 nan 0.000 0.426 86 I N -0.042 120.438 120.570 -0.149 0.000 2.163 86 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 86 I C 1.874 177.868 176.117 -0.204 0.000 1.085 86 I CA 1.344 62.444 61.300 -0.332 0.000 1.347 86 I CB -0.244 37.436 38.000 -0.534 0.000 1.044 86 I HN 0.187 nan 8.210 nan 0.000 0.408 87 F N 0.295 120.256 119.950 0.019 0.000 2.325 87 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 87 F C 2.627 178.532 175.800 0.176 0.000 1.090 87 F CA 1.068 59.156 58.000 0.146 0.000 1.392 87 F CB -0.349 38.709 39.000 0.095 0.000 1.053 87 F HN 0.061 nan 8.300 nan 0.000 0.521 88 Q N 1.119 121.063 119.800 0.240 0.000 2.050 88 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 88 Q C 1.963 178.060 176.000 0.161 0.000 0.980 88 Q CA 1.855 57.779 55.803 0.202 0.000 0.840 88 Q CB -0.181 28.632 28.738 0.124 0.000 0.898 88 Q HN 0.251 nan 8.270 nan 0.000 0.424 89 K N -0.463 119.983 120.400 0.077 0.000 2.057 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 89 K C 2.061 178.676 176.600 0.026 0.000 1.049 89 K CA 1.108 57.412 56.287 0.027 0.000 0.931 89 K CB -0.282 32.212 32.500 -0.010 0.000 0.714 89 K HN 0.292 nan 8.250 nan 0.000 0.440 90 A N 0.775 123.608 122.820 0.021 0.000 1.877 90 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 90 A C 2.081 179.722 177.584 0.096 0.000 1.186 90 A CA 1.387 53.438 52.037 0.023 0.000 0.620 90 A CB -0.791 18.259 19.000 0.083 0.000 0.822 90 A HN 0.400 nan 8.150 nan 0.000 0.443 91 Y N 1.025 121.395 120.300 0.116 0.000 2.145 91 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 91 Y C 2.199 178.144 175.900 0.076 0.000 1.145 91 Y CA 1.998 60.178 58.100 0.133 0.000 1.148 91 Y CB -0.586 37.996 38.460 0.204 0.000 0.981 91 Y HN 0.514 nan 8.280 nan 0.000 0.507 92 E N -1.429 118.752 120.200 -0.031 0.000 2.118 92 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 92 E C 2.029 178.602 176.600 -0.045 0.000 0.992 92 E CA 1.431 57.761 56.400 -0.117 0.000 0.804 92 E CB -0.382 29.300 29.700 -0.030 0.000 0.741 92 E HN 0.609 nan 8.360 nan 0.000 0.458 93 H N 1.057 120.082 119.070 -0.076 0.000 2.353 93 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 93 H C 1.904 177.236 175.328 0.006 0.000 1.090 93 H CA 1.541 57.565 56.048 -0.040 0.000 1.327 93 H CB 0.223 29.923 29.762 -0.103 0.000 1.383 93 H HN 0.019 nan 8.280 nan 0.000 0.508 94 E N 0.564 120.711 120.200 -0.089 0.000 2.110 94 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 94 E C 2.253 178.768 176.600 -0.141 0.000 0.988 94 E CA 0.973 57.303 56.400 -0.116 0.000 0.804 94 E CB -0.169 29.510 29.700 -0.035 0.000 0.745 94 E HN 0.699 nan 8.360 nan 0.000 0.458 95 Q N -0.324 119.362 119.800 -0.191 0.000 2.096 95 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 95 Q C 2.173 178.095 176.000 -0.130 0.000 0.982 95 Q CA 1.751 57.437 55.803 -0.195 0.000 0.850 95 Q CB -0.347 28.214 28.738 -0.295 0.000 0.901 95 Q HN 0.416 nan 8.270 nan 0.000 0.422 96 H N 0.554 119.506 119.070 -0.198 0.000 2.353 96 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 96 H C 1.770 176.983 175.328 -0.192 0.000 1.090 96 H CA 1.591 57.535 56.048 -0.173 0.000 1.327 96 H CB 0.010 29.678 29.762 -0.156 0.000 1.383 96 H HN 0.119 nan 8.280 nan 0.000 0.508 97 I N 0.117 120.463 120.570 -0.373 0.000 2.226 97 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 97 I C 2.389 178.309 176.117 -0.329 0.000 1.100 97 I CA 1.270 62.346 61.300 -0.373 0.000 1.374 97 I CB -1.252 36.594 38.000 -0.256 0.000 1.057 97 I HN 0.306 nan 8.210 nan 0.000 0.413 98 S N 0.271 115.819 115.700 -0.254 0.000 2.359 98 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 98 S C 1.947 176.413 174.600 -0.224 0.000 1.035 98 S CA 1.577 59.643 58.200 -0.224 0.000 1.018 98 S CB -0.302 62.819 63.200 -0.132 0.000 0.876 98 S HN 0.486 nan 8.310 nan 0.000 0.448 99 E N 1.111 121.183 120.200 -0.213 0.000 2.085 99 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 99 E C 2.197 178.670 176.600 -0.212 0.000 0.994 99 E CA 1.519 57.810 56.400 -0.182 0.000 0.801 99 E CB -0.165 29.446 29.700 -0.147 0.000 0.743 99 E HN 0.623 nan 8.360 nan 0.000 0.453 100 S N 0.418 115.929 115.700 -0.315 0.000 2.368 100 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 100 S C 2.057 176.538 174.600 -0.198 0.000 1.030 100 S CA 1.267 59.306 58.200 -0.268 0.000 0.999 100 S CB -0.604 62.388 63.200 -0.346 0.000 0.844 100 S HN 0.337 nan 8.310 nan 0.000 0.459 101 I N 2.434 122.849 120.570 -0.258 0.000 2.252 101 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 101 I C 2.470 178.461 176.117 -0.209 0.000 1.102 101 I CA 1.095 62.225 61.300 -0.285 0.000 1.385 101 I CB -0.666 37.016 38.000 -0.531 0.000 1.064 101 I HN 0.261 nan 8.210 nan 0.000 0.414 102 N N 1.118 119.705 118.700 -0.187 0.000 2.094 102 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 102 N C 1.595 177.065 175.510 -0.067 0.000 1.023 102 N CA 1.442 54.419 53.050 -0.121 0.000 0.857 102 N CB -0.811 37.614 38.487 -0.103 0.000 1.013 102 N HN 0.469 nan 8.380 nan 0.000 0.426 103 N N 0.885 119.544 118.700 -0.069 0.000 2.120 103 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 103 N C 1.733 177.251 175.510 0.013 0.000 1.024 103 N CA 0.883 53.918 53.050 -0.025 0.000 0.852 103 N CB 0.022 38.483 38.487 -0.044 0.000 1.003 103 N HN 0.204 nan 8.380 nan 0.000 0.424 104 I N 0.726 121.288 120.570 -0.014 0.000 2.202 104 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 104 I C 2.341 178.494 176.117 0.060 0.000 1.091 104 I CA 0.701 62.017 61.300 0.026 0.000 1.368 104 I CB -0.337 37.668 38.000 0.008 0.000 1.058 104 I HN -0.030 nan 8.210 nan 0.000 0.410 105 V N 1.112 121.028 119.914 0.003 0.000 2.343 105 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 105 V C 2.239 178.417 176.094 0.140 0.000 1.051 105 V CA 2.425 64.748 62.300 0.039 0.000 1.036 105 V CB -0.739 31.035 31.823 -0.082 0.000 0.654 105 V HN 0.477 nan 8.190 nan 0.000 0.451 106 D N -0.664 119.790 120.400 0.090 0.000 2.123 106 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 106 D C 2.082 178.427 176.300 0.076 0.000 0.992 106 D CA 1.777 55.826 54.000 0.082 0.000 0.833 106 D CB -0.156 40.677 40.800 0.054 0.000 0.954 106 D HN 0.622 nan 8.370 nan 0.000 0.455 107 H N -0.739 118.342 119.070 0.018 0.000 2.389 107 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 107 H C 1.918 177.250 175.328 0.007 0.000 1.081 107 H CA 1.701 57.755 56.048 0.011 0.000 1.345 107 H CB -0.225 29.544 29.762 0.011 0.000 1.393 107 H HN 0.197 nan 8.280 nan 0.000 0.520 108 A N 0.496 123.383 122.820 0.111 0.000 1.908 108 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 108 A C 2.465 179.977 177.584 -0.121 0.000 1.181 108 A CA 1.700 53.761 52.037 0.040 0.000 0.627 108 A CB -0.787 18.293 19.000 0.133 0.000 0.818 108 A HN 0.493 nan 8.150 nan 0.000 0.445 109 I N -0.480 120.045 120.570 -0.075 0.000 2.142 109 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 109 I C 2.458 178.483 176.117 -0.154 0.000 1.078 109 I CA 1.716 62.915 61.300 -0.169 0.000 1.343 109 I CB -0.319 37.644 38.000 -0.063 0.000 1.046 109 I HN 0.299 nan 8.210 nan 0.000 0.405 110 K N 0.569 120.881 120.400 -0.147 0.000 2.103 110 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 110 K C 1.967 178.452 176.600 -0.192 0.000 1.048 110 K CA 1.862 58.046 56.287 -0.171 0.000 0.930 110 K CB -0.237 32.129 32.500 -0.223 0.000 0.716 110 K HN 0.407 nan 8.250 nan 0.000 0.444 111 S N 0.371 115.931 115.700 -0.233 0.000 2.575 111 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 111 S C 0.165 174.701 174.600 -0.106 0.000 0.966 111 S CA -0.203 57.901 58.200 -0.162 0.000 0.911 111 S CB -0.105 63.012 63.200 -0.139 0.000 0.780 111 S HN 0.200 nan 8.310 nan 0.000 0.514 112 K N 0.637 120.947 120.400 -0.150 0.000 3.088 112 K HA -0.168 4.152 4.320 -0.000 0.000 0.273 112 K C -0.742 175.761 176.600 -0.162 0.000 1.111 112 K CA 0.932 57.140 56.287 -0.133 0.000 0.803 112 K CB -1.819 30.694 32.500 0.021 0.000 1.226 112 K HN 0.479 nan 8.250 nan 0.000 0.485 113 D N 0.662 120.933 120.400 -0.216 0.000 2.517 113 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 113 D C 0.843 177.078 176.300 -0.108 0.000 1.158 113 D CA -0.125 53.831 54.000 -0.073 0.000 0.992 113 D CB 0.286 41.101 40.800 0.026 0.000 1.058 113 D HN 0.200 nan 8.370 nan 0.000 0.516 114 H N 1.816 120.957 119.070 0.119 0.000 2.535 114 H HA 0.087 4.643 4.556 -0.000 0.000 0.273 114 H C 1.723 177.185 175.328 0.223 0.000 0.983 114 H CA 0.828 56.967 56.048 0.151 0.000 1.238 114 H CB 0.460 30.250 29.762 0.047 0.000 1.412 114 H HN 0.501 nan 8.280 nan 0.000 0.562 115 A N 0.641 123.629 122.820 0.280 0.000 1.877 115 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 115 A C 2.545 180.345 177.584 0.361 0.000 1.186 115 A CA 2.138 54.358 52.037 0.305 0.000 0.620 115 A CB -0.814 18.347 19.000 0.269 0.000 0.822 115 A HN 0.313 nan 8.150 nan 0.000 0.443 116 T N -1.030 113.727 114.554 0.339 0.000 2.777 116 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 116 T C 1.608 176.414 174.700 0.178 0.000 1.040 116 T CA 1.363 63.629 62.100 0.276 0.000 1.141 116 T CB -0.398 68.642 68.868 0.287 0.000 0.868 116 T HN 0.457 nan 8.240 nan 0.000 0.444 117 F N 2.972 122.958 119.950 0.060 0.000 2.065 117 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 117 F C 2.383 178.208 175.800 0.042 0.000 1.112 117 F CA 1.608 59.627 58.000 0.031 0.000 1.212 117 F CB -0.346 38.687 39.000 0.054 0.000 0.975 117 F HN 0.103 nan 8.300 nan 0.000 0.476 118 N N 0.183 119.076 118.700 0.322 0.000 2.120 118 N HA -0.278 4.462 4.740 -0.000 0.000 0.188 118 N C 2.169 177.716 175.510 0.061 0.000 1.024 118 N CA 1.735 54.909 53.050 0.206 0.000 0.852 118 N CB -0.659 37.996 38.487 0.280 0.000 1.003 118 N HN 0.475 nan 8.380 nan 0.000 0.424 119 F N 1.617 121.524 119.950 -0.071 0.000 2.161 119 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 119 F C 2.019 177.681 175.800 -0.230 0.000 1.089 119 F CA 1.005 58.904 58.000 -0.168 0.000 1.282 119 F CB -0.194 38.432 39.000 -0.623 0.000 1.010 119 F HN -0.008 nan 8.300 nan 0.000 0.485 120 L N 0.403 121.293 121.223 -0.555 0.000 2.551 120 L HA -0.120 4.220 4.340 -0.000 0.000 0.228 120 L C 2.206 178.586 176.870 -0.816 0.000 1.153 120 L CA 0.089 54.457 54.840 -0.787 0.000 0.851 120 L CB -0.596 41.195 42.059 -0.448 0.000 0.959 120 L HN 0.206 nan 8.230 nan 0.000 0.451 121 Q N 0.167 119.612 119.800 -0.591 0.000 2.124 121 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 121 Q C 2.054 177.849 176.000 -0.341 0.000 0.977 121 Q CA 1.698 57.243 55.803 -0.428 0.000 0.850 121 Q CB -0.446 28.140 28.738 -0.254 0.000 0.901 121 Q HN 0.762 nan 8.270 nan 0.000 0.429 122 W N -0.354 120.789 121.300 -0.262 0.000 2.350 122 W HA -0.209 4.451 4.660 -0.000 0.000 0.289 122 W C 1.617 178.045 176.519 -0.152 0.000 1.215 122 W CA 0.799 58.029 57.345 -0.192 0.000 1.236 122 W CB -1.217 28.117 29.460 -0.211 0.000 1.130 122 W HN 0.089 nan 8.180 nan 0.000 0.541 123 Y N 2.257 121.633 120.300 -1.540 0.000 2.243 123 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 123 Y C 2.676 178.137 175.900 -0.733 0.000 1.124 123 Y CA 1.517 58.690 58.100 -1.545 0.000 1.159 123 Y CB -0.984 36.256 38.460 -2.033 0.000 1.008 123 Y HN -0.185 nan 8.280 nan 0.000 0.527 124 V N 0.607 120.149 119.914 -0.621 0.000 2.282 124 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 124 V C 2.717 178.657 176.094 -0.255 0.000 1.057 124 V CA 2.105 64.135 62.300 -0.451 0.000 1.032 124 V CB -1.655 29.935 31.823 -0.389 0.000 0.645 124 V HN 0.495 nan 8.190 nan 0.000 0.447 125 A N -0.649 122.064 122.820 -0.179 0.000 1.877 125 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 125 A C 2.193 179.796 177.584 0.032 0.000 1.186 125 A CA 1.888 53.904 52.037 -0.035 0.000 0.620 125 A CB -0.478 18.521 19.000 -0.002 0.000 0.822 125 A HN 0.630 nan 8.150 nan 0.000 0.443 126 E N -1.103 119.106 120.200 0.016 0.000 2.072 126 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 126 E C 2.261 178.892 176.600 0.052 0.000 0.985 126 E CA 1.273 57.726 56.400 0.088 0.000 0.801 126 E CB -0.115 29.697 29.700 0.186 0.000 0.750 126 E HN 0.647 nan 8.360 nan 0.000 0.452 127 Q N 0.479 120.222 119.800 -0.095 0.000 2.084 127 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 127 Q C 1.877 177.879 176.000 0.003 0.000 0.978 127 Q CA 1.922 57.667 55.803 -0.097 0.000 0.844 127 Q CB -0.376 28.152 28.738 -0.351 0.000 0.898 127 Q HN 0.379 nan 8.270 nan 0.000 0.426 128 H N 0.168 119.192 119.070 -0.077 0.000 2.319 128 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 128 H C 1.838 177.195 175.328 0.048 0.000 1.092 128 H CA 2.074 58.109 56.048 -0.021 0.000 1.302 128 H CB -0.054 29.683 29.762 -0.041 0.000 1.373 128 H HN 0.335 nan 8.280 nan 0.000 0.497 129 E N 0.796 120.969 120.200 -0.045 0.000 2.085 129 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 129 E C 1.999 178.614 176.600 0.025 0.000 0.994 129 E CA 1.590 57.962 56.400 -0.046 0.000 0.801 129 E CB -0.019 29.718 29.700 0.063 0.000 0.743 129 E HN 0.739 nan 8.360 nan 0.000 0.453 130 E N 0.290 120.566 120.200 0.126 0.000 2.072 130 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 130 E C 2.130 178.918 176.600 0.313 0.000 0.985 130 E CA 0.934 57.495 56.400 0.269 0.000 0.801 130 E CB -0.099 29.825 29.700 0.374 0.000 0.750 130 E HN 0.324 nan 8.360 nan 0.000 0.452 131 E N 0.620 120.928 120.200 0.181 0.000 2.077 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 131 E C 2.131 178.864 176.600 0.222 0.000 0.989 131 E CA 1.027 57.563 56.400 0.227 0.000 0.800 131 E CB 0.188 29.965 29.700 0.130 0.000 0.746 131 E HN 0.041 nan 8.360 nan 0.000 0.452 132 V N 1.366 121.280 119.914 0.000 0.000 2.343 132 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 132 V C 2.448 178.538 176.094 -0.006 0.000 1.051 132 V CA 1.525 63.792 62.300 -0.055 0.000 1.036 132 V CB -0.500 31.192 31.823 -0.219 0.000 0.654 132 V HN 0.339 nan 8.190 nan 0.000 0.451 133 L N -0.462 120.785 121.223 0.040 0.000 2.012 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 133 L C 2.159 178.998 176.870 -0.051 0.000 1.073 133 L CA 2.151 56.992 54.840 0.002 0.000 0.748 133 L CB -0.709 41.382 42.059 0.052 0.000 0.891 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 F N -0.005 119.981 119.950 0.061 0.000 2.186 134 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 134 F C 2.534 178.238 175.800 -0.160 0.000 1.090 134 F CA 1.620 59.678 58.000 0.097 0.000 1.307 134 F CB -0.536 38.626 39.000 0.269 0.000 1.019 134 F HN 0.093 nan 8.300 nan 0.000 0.489 135 K N 0.735 121.003 120.400 -0.221 0.000 2.032 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 135 K C 1.473 177.878 176.600 -0.325 0.000 1.048 135 K CA 2.045 57.947 56.287 -0.642 0.000 0.927 135 K CB -0.552 31.679 32.500 -0.449 0.000 0.712 135 K HN 0.165 nan 8.250 nan 0.000 0.441 136 D N 0.778 121.062 120.400 -0.194 0.000 2.117 136 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 136 D C 2.116 178.303 176.300 -0.190 0.000 0.987 136 D CA 1.058 54.965 54.000 -0.156 0.000 0.829 136 D CB -0.170 40.571 40.800 -0.099 0.000 0.961 136 D HN 0.295 nan 8.370 nan 0.000 0.460 137 I N 0.383 120.806 120.570 -0.244 0.000 2.226 137 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 137 I C 2.331 178.230 176.117 -0.363 0.000 1.100 137 I CA 0.420 61.502 61.300 -0.364 0.000 1.374 137 I CB -0.105 37.509 38.000 -0.644 0.000 1.057 137 I HN 0.010 nan 8.210 nan 0.000 0.413 138 L N 0.930 122.012 121.223 -0.234 0.000 2.046 138 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 138 L C 1.948 178.713 176.870 -0.175 0.000 1.077 138 L CA 2.022 56.772 54.840 -0.149 0.000 0.747 138 L CB -0.843 41.178 42.059 -0.063 0.000 0.896 138 L HN 0.159 nan 8.230 nan 0.000 0.432 139 D N -0.426 119.855 120.400 -0.198 0.000 2.123 139 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 139 D C 2.185 178.360 176.300 -0.207 0.000 0.992 139 D CA 1.202 55.098 54.000 -0.173 0.000 0.833 139 D CB 0.037 40.741 40.800 -0.161 0.000 0.954 139 D HN 0.178 nan 8.370 nan 0.000 0.455 140 K N 0.430 120.660 120.400 -0.283 0.000 2.062 140 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 140 K C 2.103 178.494 176.600 -0.349 0.000 1.051 140 K CA 0.512 56.556 56.287 -0.405 0.000 0.941 140 K CB -0.386 31.698 32.500 -0.692 0.000 0.719 140 K HN 0.129 nan 8.250 nan 0.000 0.440 141 I N 0.963 121.349 120.570 -0.306 0.000 2.226 141 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 141 I C 1.967 177.993 176.117 -0.151 0.000 1.100 141 I CA 1.253 62.414 61.300 -0.232 0.000 1.374 141 I CB -0.205 37.656 38.000 -0.232 0.000 1.057 141 I HN 0.218 nan 8.210 nan 0.000 0.413 142 E N 0.371 120.492 120.200 -0.132 0.000 2.150 142 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 142 E C 2.127 178.670 176.600 -0.095 0.000 0.985 142 E CA 1.002 57.349 56.400 -0.088 0.000 0.814 142 E CB -0.242 29.418 29.700 -0.067 0.000 0.752 142 E HN 0.357 nan 8.360 nan 0.000 0.466 143 L N 0.880 122.025 121.223 -0.130 0.000 2.056 143 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 143 L C 2.120 178.920 176.870 -0.116 0.000 1.078 143 L CA 1.284 56.049 54.840 -0.124 0.000 0.749 143 L CB -0.239 41.725 42.059 -0.158 0.000 0.901 143 L HN 0.002 nan 8.230 nan 0.000 0.433 144 I N -0.553 119.933 120.570 -0.141 0.000 2.193 144 I HA 0.102 4.272 4.170 -0.000 0.000 0.240 144 I C 1.421 177.497 176.117 -0.069 0.000 1.084 144 I CA 0.736 61.968 61.300 -0.113 0.000 1.365 144 I CB -0.843 37.073 38.000 -0.140 0.000 1.064 144 I HN 0.456 nan 8.210 nan 0.000 0.410 145 G N 1.377 110.138 108.800 -0.065 0.000 2.757 145 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.638 145 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.638 145 G C 0.046 174.936 174.900 -0.017 0.000 1.344 145 G CA 0.149 45.227 45.100 -0.037 0.000 0.855 145 G HN 0.548 nan 8.290 nan 0.000 0.537 146 N N -0.766 117.933 118.700 -0.002 0.000 2.220 146 N HA 0.196 4.936 4.740 -0.000 0.000 0.195 146 N C 0.595 176.113 175.510 0.013 0.000 1.123 146 N CA 0.646 53.707 53.050 0.018 0.000 0.874 146 N CB 0.524 39.029 38.487 0.030 0.000 0.995 146 N HN 0.784 nan 8.380 nan 0.000 0.498 147 E N 0.806 121.003 120.200 -0.005 0.000 2.392 147 E HA 0.113 4.463 4.350 -0.000 0.000 0.259 147 E C 0.041 176.612 176.600 -0.049 0.000 1.108 147 E CA -0.513 55.873 56.400 -0.023 0.000 0.916 147 E CB 0.427 30.111 29.700 -0.026 0.000 0.989 147 E HN 0.182 nan 8.360 nan 0.000 0.432 148 N N 0.765 119.402 118.700 -0.104 0.000 1.241 148 N HA -0.294 4.446 4.740 -0.000 0.000 0.135 148 N C 0.371 175.722 175.510 -0.265 0.000 0.723 148 N CA 1.929 54.826 53.050 -0.256 0.000 0.950 148 N CB -0.893 37.442 38.487 -0.254 0.000 1.215 148 N HN 0.653 nan 8.380 nan 0.000 0.520 149 H N 0.915 120.018 119.070 0.055 0.000 2.537 149 H HA 0.422 4.978 4.556 -0.000 0.000 0.295 149 H C 1.719 177.117 175.328 0.118 0.000 1.054 149 H CA 0.257 56.366 56.048 0.101 0.000 1.156 149 H CB -0.305 29.535 29.762 0.129 0.000 1.468 149 H HN 0.576 nan 8.280 nan 0.000 0.551 150 G N 0.937 109.809 108.800 0.119 0.000 2.476 150 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 150 G C 1.537 176.480 174.900 0.072 0.000 1.164 150 G CA 0.591 45.732 45.100 0.069 0.000 0.768 150 G HN 0.362 nan 8.290 nan 0.000 0.560 151 L N -0.993 120.292 121.223 0.104 0.000 2.046 151 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 151 L C 2.607 179.556 176.870 0.132 0.000 1.077 151 L CA 1.513 56.419 54.840 0.110 0.000 0.747 151 L CB -0.510 41.631 42.059 0.138 0.000 0.896 151 L HN 0.340 nan 8.230 nan 0.000 0.432 152 Y N 0.813 121.154 120.300 0.067 0.000 2.097 152 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 152 Y C 2.355 178.278 175.900 0.038 0.000 1.152 152 Y CA 1.586 59.720 58.100 0.056 0.000 1.136 152 Y CB -0.406 38.094 38.460 0.066 0.000 0.975 152 Y HN -0.008 nan 8.280 nan 0.000 0.498 153 L N -0.241 120.927 121.223 -0.091 0.000 2.012 153 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 153 L C 2.809 179.583 176.870 -0.160 0.000 1.073 153 L CA 1.339 56.068 54.840 -0.185 0.000 0.748 153 L CB -1.131 40.905 42.059 -0.038 0.000 0.891 153 L HN 0.363 nan 8.230 nan 0.000 0.431 154 A N -0.158 122.599 122.820 -0.106 0.000 1.902 154 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 154 A C 1.967 179.488 177.584 -0.105 0.000 1.181 154 A CA 2.152 54.119 52.037 -0.116 0.000 0.623 154 A CB -0.678 18.251 19.000 -0.118 0.000 0.818 154 A HN 0.431 nan 8.150 nan 0.000 0.443 155 D N -1.214 119.130 120.400 -0.093 0.000 2.144 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 155 D C 2.140 178.363 176.300 -0.127 0.000 0.984 155 D CA 1.237 55.190 54.000 -0.078 0.000 0.834 155 D CB -0.014 40.782 40.800 -0.006 0.000 0.955 155 D HN 0.316 nan 8.370 nan 0.000 0.465 156 Q N -0.825 118.839 119.800 -0.227 0.000 2.119 156 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 156 Q C 1.946 177.856 176.000 -0.151 0.000 0.972 156 Q CA 0.870 56.530 55.803 -0.238 0.000 0.847 156 Q CB -0.604 27.878 28.738 -0.427 0.000 0.903 156 Q HN 0.533 nan 8.270 nan 0.000 0.433 157 Y N 1.061 121.218 120.300 -0.239 0.000 2.145 157 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 157 Y C 2.196 177.949 175.900 -0.246 0.000 1.145 157 Y CA 1.342 59.308 58.100 -0.223 0.000 1.148 157 Y CB -0.134 38.185 38.460 -0.235 0.000 0.981 157 Y HN -0.145 nan 8.280 nan 0.000 0.507 158 V N 0.712 120.502 119.914 -0.207 0.000 2.427 158 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 158 V C 2.378 178.327 176.094 -0.242 0.000 1.051 158 V CA 2.159 64.248 62.300 -0.352 0.000 1.048 158 V CB -0.681 30.926 31.823 -0.359 0.000 0.666 158 V HN 0.327 nan 8.190 nan 0.000 0.456 159 K N 0.442 120.752 120.400 -0.149 0.000 2.063 159 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 159 K C 2.187 178.727 176.600 -0.101 0.000 1.048 159 K CA 1.732 57.973 56.287 -0.077 0.000 0.928 159 K CB -0.632 31.832 32.500 -0.061 0.000 0.713 159 K HN 0.497 nan 8.250 nan 0.000 0.442 160 G N 1.312 110.001 108.800 -0.186 0.000 2.440 160 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 160 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 160 G C 1.498 176.275 174.900 -0.204 0.000 1.154 160 G CA 1.033 46.013 45.100 -0.199 0.000 0.767 160 G HN 0.274 nan 8.290 nan 0.000 0.552 161 I N 1.362 121.752 120.570 -0.300 0.000 2.179 161 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 161 I C 3.337 179.453 176.117 -0.002 0.000 1.088 161 I CA 0.956 62.128 61.300 -0.214 0.000 1.357 161 I CB -0.345 37.443 38.000 -0.354 0.000 1.051 161 I HN 0.245 nan 8.210 nan 0.000 0.409 162 A N 1.035 123.910 122.820 0.091 0.000 1.892 162 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 162 A C 2.329 179.968 177.584 0.092 0.000 1.188 162 A CA 1.967 54.126 52.037 0.202 0.000 0.631 162 A CB -0.539 18.596 19.000 0.225 0.000 0.822 162 A HN 0.360 nan 8.150 nan 0.000 0.447 163 K N 0.010 120.433 120.400 0.037 0.000 2.097 163 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 163 K C 2.404 179.010 176.600 0.010 0.000 1.050 163 K CA 1.469 57.768 56.287 0.021 0.000 0.938 163 K CB -0.201 32.300 32.500 0.001 0.000 0.718 163 K HN 0.673 nan 8.250 nan 0.000 0.442 164 S N 0.990 116.684 115.700 -0.009 0.000 2.423 164 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 164 S C 1.828 176.433 174.600 0.008 0.000 1.014 164 S CA 0.655 58.847 58.200 -0.013 0.000 0.965 164 S CB -0.116 63.057 63.200 -0.044 0.000 0.785 164 S HN 0.231 nan 8.310 nan 0.000 0.495 165 R N 0.973 121.490 120.500 0.029 0.000 2.276 165 R HA 0.266 4.606 4.340 -0.000 0.000 0.196 165 R C 0.774 177.097 176.300 0.039 0.000 0.961 165 R CA 0.218 56.343 56.100 0.041 0.000 1.024 165 R CB 0.059 30.398 30.300 0.066 0.000 0.940 165 R HN 0.422 nan 8.270 nan 0.000 0.480 1002 Q N 0.369 119.989 119.800 -0.300 0.000 2.181 1002 Q HA -0.232 4.108 4.340 -0.000 0.000 0.313 1002 Q C 0.569 176.491 176.000 -0.130 0.000 1.105 1002 Q CA 0.947 56.648 55.803 -0.169 0.000 0.984 1002 Q CB -1.867 26.839 28.738 -0.053 0.000 1.314 1002 Q HN 0.270 nan 8.270 nan 0.000 0.525 1003 S N -0.175 115.217 115.700 -0.514 0.000 2.855 1003 S HA -0.278 4.192 4.470 -0.000 0.000 0.444 1003 S C 0.842 175.079 174.600 -0.606 0.000 0.933 1003 S CA 1.135 59.105 58.200 -0.383 0.000 1.142 1003 S CB -1.211 61.879 63.200 -0.182 0.000 0.789 1003 S HN 0.691 nan 8.310 nan 0.000 0.487 1004 H N 2.336 121.436 119.070 0.050 0.000 2.315 1004 H HA -0.278 4.278 4.556 -0.000 0.000 0.336 1004 H C 1.173 176.528 175.328 0.046 0.000 0.907 1004 H CA 1.324 57.370 56.048 -0.004 0.000 1.144 1004 H CB -1.469 28.297 29.762 0.006 0.000 1.498 1004 H HN 0.864 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.087 119.070 0.029 0.000 2.539 1005 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.044 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.023 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496