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 3f0c_1_A DATA FIRST_RESID 10 DATA SEQUENCE DGKLELIINA AQKRFAHYGL CKTTXNEIAS DVGXGKASLY YYFPDKETLF DATA SEQUENCE EAVIKKEQNV FFDEXDKILN SGIDATALLK KYVKLRSLHF RHLLNLSKLR DATA SEQUENCE SDFXXXTKPV FAKAFESFKQ KEVEIVAGII QYGITTKEFK RGNKHENAEF DATA SEQUENCE LVHLLLGVRX VKLKYKEIND FDESDYEDLD KNXCKVAGXF LKEIQT 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.347 176.300 0.078 0.000 2.045 10 D CA 0.000 54.046 54.000 0.077 0.000 0.868 10 D CB 0.000 40.828 40.800 0.047 0.000 0.688 11 G N 0.734 109.564 108.800 0.050 0.000 4.044 11 G HA2 0.156 4.117 3.960 0.001 0.000 0.297 11 G HA3 0.156 4.117 3.960 0.001 0.000 0.297 11 G C 0.830 175.734 174.900 0.006 0.000 1.101 11 G CA -0.211 44.910 45.100 0.036 0.000 0.884 11 G HN -0.032 nan 8.290 nan 0.000 0.538 12 K N -0.216 120.180 120.400 -0.007 0.000 2.097 12 K HA 0.008 4.328 4.320 0.001 0.000 0.205 12 K C 2.205 178.676 176.600 -0.215 0.000 1.050 12 K CA 0.350 56.570 56.287 -0.111 0.000 0.938 12 K CB -0.058 32.356 32.500 -0.143 0.000 0.718 12 K HN 0.260 nan 8.250 nan 0.000 0.442 13 L N 2.132 123.259 121.223 -0.160 0.000 1.991 13 L HA -0.287 4.054 4.340 0.001 0.000 0.221 13 L C 2.000 178.881 176.870 0.018 0.000 1.079 13 L CA 1.945 56.752 54.840 -0.054 0.000 0.778 13 L CB -0.426 41.694 42.059 0.101 0.000 0.893 13 L HN 0.104 nan 8.230 nan 0.000 0.437 14 E N -0.828 119.384 120.200 0.020 0.000 2.085 14 E HA -0.228 4.123 4.350 0.001 0.000 0.194 14 E C 2.125 178.716 176.600 -0.014 0.000 0.994 14 E CA 1.289 57.702 56.400 0.021 0.000 0.801 14 E CB -0.604 29.108 29.700 0.020 0.000 0.743 14 E HN 0.329 nan 8.360 nan 0.000 0.453 15 L N 0.195 121.392 121.223 -0.043 0.000 2.013 15 L HA -0.191 4.149 4.340 0.001 0.000 0.212 15 L C 2.268 179.089 176.870 -0.083 0.000 1.073 15 L CA 1.443 56.243 54.840 -0.065 0.000 0.753 15 L CB -0.436 41.575 42.059 -0.079 0.000 0.890 15 L HN 0.158 nan 8.230 nan 0.000 0.432 16 I N -1.294 119.221 120.570 -0.092 0.000 2.252 16 I HA -0.294 3.876 4.170 0.001 0.000 0.245 16 I C 2.322 178.373 176.117 -0.110 0.000 1.102 16 I CA 1.151 62.395 61.300 -0.093 0.000 1.385 16 I CB -0.275 37.711 38.000 -0.023 0.000 1.064 16 I HN 0.136 nan 8.210 nan 0.000 0.414 17 I N 1.184 121.732 120.570 -0.037 0.000 2.208 17 I HA -0.319 3.852 4.170 0.001 0.000 0.245 17 I C 2.129 178.192 176.117 -0.090 0.000 1.097 17 I CA 1.676 62.945 61.300 -0.052 0.000 1.363 17 I CB -0.591 37.435 38.000 0.045 0.000 1.051 17 I HN 0.261 nan 8.210 nan 0.000 0.413 18 N N 0.590 119.245 118.700 -0.075 0.000 2.135 18 N HA -0.079 4.662 4.740 0.001 0.000 0.186 18 N C 1.930 177.366 175.510 -0.122 0.000 1.027 18 N CA 1.461 54.462 53.050 -0.081 0.000 0.849 18 N CB -0.662 37.790 38.487 -0.059 0.000 1.002 18 N HN 0.371 nan 8.380 nan 0.000 0.425 19 A N 1.190 123.927 122.820 -0.138 0.000 1.869 19 A HA -0.175 4.146 4.320 0.001 0.000 0.218 19 A C 2.351 179.780 177.584 -0.259 0.000 1.203 19 A CA 2.637 54.572 52.037 -0.170 0.000 0.638 19 A CB -1.369 17.535 19.000 -0.160 0.000 0.831 19 A HN 0.333 nan 8.150 nan 0.000 0.450 20 A N -1.053 121.566 122.820 -0.335 0.000 1.892 20 A HA -0.300 4.021 4.320 0.001 0.000 0.218 20 A C 2.234 179.460 177.584 -0.597 0.000 1.188 20 A CA 2.324 53.983 52.037 -0.630 0.000 0.631 20 A CB -0.797 17.904 19.000 -0.498 0.000 0.822 20 A HN 0.729 nan 8.150 nan 0.000 0.447 21 Q N -0.229 119.423 119.800 -0.247 0.000 2.077 21 Q HA -0.260 4.081 4.340 0.001 0.000 0.206 21 Q C 2.028 177.981 176.000 -0.078 0.000 0.989 21 Q CA 2.360 58.103 55.803 -0.100 0.000 0.853 21 Q CB -0.176 28.515 28.738 -0.079 0.000 0.907 21 Q HN 0.703 nan 8.270 nan 0.000 0.418 22 K N -0.379 119.956 120.400 -0.109 0.000 2.026 22 K HA -0.110 4.211 4.320 0.001 0.000 0.208 22 K C 2.320 178.907 176.600 -0.022 0.000 1.048 22 K CA 1.083 57.340 56.287 -0.051 0.000 0.929 22 K CB -0.120 32.316 32.500 -0.107 0.000 0.713 22 K HN 0.155 nan 8.250 nan 0.000 0.439 23 R N 0.334 120.755 120.500 -0.133 0.000 2.083 23 R HA -0.109 4.232 4.340 0.001 0.000 0.237 23 R C 2.299 178.687 176.300 0.147 0.000 1.137 23 R CA 1.474 57.561 56.100 -0.023 0.000 0.951 23 R CB -0.538 29.612 30.300 -0.250 0.000 0.851 23 R HN 0.192 nan 8.270 nan 0.000 0.434 24 F N 0.521 120.520 119.950 0.083 0.000 2.186 24 F HA -0.009 4.518 4.527 0.001 0.000 0.299 24 F C 2.549 178.374 175.800 0.041 0.000 1.090 24 F CA 0.536 58.588 58.000 0.087 0.000 1.307 24 F CB -1.153 37.858 39.000 0.018 0.000 1.019 24 F HN 0.049 nan 8.300 nan 0.000 0.489 25 A N -0.565 122.359 122.820 0.173 0.000 1.902 25 A HA -0.221 4.100 4.320 0.001 0.000 0.217 25 A C 1.889 179.435 177.584 -0.064 0.000 1.181 25 A CA 2.029 54.092 52.037 0.043 0.000 0.623 25 A CB -0.970 18.046 19.000 0.025 0.000 0.818 25 A HN 0.410 nan 8.150 nan 0.000 0.443 26 H N -3.290 115.673 119.070 -0.178 0.000 2.415 26 H HA 0.105 4.662 4.556 0.001 0.000 0.297 26 H C 1.120 176.142 175.328 -0.510 0.000 1.048 26 H CA 1.860 57.630 56.048 -0.464 0.000 1.365 26 H CB 0.023 29.284 29.762 -0.836 0.000 1.421 26 H HN 0.612 nan 8.280 nan 0.000 0.533 27 Y N -1.337 119.068 120.300 0.176 0.000 2.430 27 Y HA 0.371 4.922 4.550 0.001 0.000 0.254 27 Y C 1.364 177.346 175.900 0.137 0.000 1.088 27 Y CA 0.365 58.545 58.100 0.133 0.000 1.267 27 Y CB 0.751 39.285 38.460 0.123 0.000 1.204 27 Y HN 0.300 nan 8.280 nan 0.000 0.515 28 G N 0.609 109.602 108.800 0.321 0.000 2.728 28 G HA2 -0.236 3.724 3.960 0.001 0.000 0.294 28 G HA3 -0.236 3.724 3.960 0.001 0.000 0.294 28 G C 0.016 175.132 174.900 0.360 0.000 1.342 28 G CA -0.164 45.097 45.100 0.269 0.000 0.866 28 G HN 0.183 nan 8.290 nan 0.000 0.534 29 L N -0.282 121.028 121.223 0.145 0.000 2.127 29 L HA 0.222 4.563 4.340 0.001 0.000 0.203 29 L C 2.926 179.841 176.870 0.075 0.000 1.080 29 L CA 2.806 57.650 54.840 0.008 0.000 0.768 29 L CB -0.802 41.043 42.059 -0.357 0.000 0.924 29 L HN 0.977 nan 8.230 nan 0.000 0.444 30 C N -0.103 119.216 119.300 0.031 0.000 2.508 30 C HA -0.066 4.394 4.460 0.001 0.000 0.280 30 C C 2.741 177.767 174.990 0.061 0.000 1.262 30 C CA 0.410 59.442 59.018 0.023 0.000 1.706 30 C CB -0.651 27.084 27.740 -0.008 0.000 2.078 30 C HN 0.434 nan 8.230 nan 0.000 0.480 31 K N 0.232 120.679 120.400 0.077 0.000 2.280 31 K HA -0.038 4.283 4.320 0.001 0.000 0.202 31 K C 0.929 177.568 176.600 0.066 0.000 1.047 31 K CA 0.757 57.082 56.287 0.063 0.000 0.942 31 K CB -0.645 31.898 32.500 0.073 0.000 0.739 31 K HN 0.502 nan 8.250 nan 0.000 0.457 32 T N 0.951 115.597 114.554 0.154 0.000 2.899 32 T HA 0.133 4.483 4.350 0.001 0.000 0.295 32 T C 0.344 175.123 174.700 0.131 0.000 1.033 32 T CA 0.251 62.450 62.100 0.165 0.000 1.084 32 T CB 1.623 70.705 68.868 0.356 0.000 0.979 32 T HN 0.018 nan 8.240 nan 0.000 0.532 36 E N 1.263 121.432 120.200 -0.052 0.000 2.031 36 E HA 0.003 4.353 4.350 0.001 0.000 0.193 36 E C 1.364 177.914 176.600 -0.084 0.000 0.994 36 E CA 1.251 57.609 56.400 -0.069 0.000 0.800 36 E CB 0.035 29.687 29.700 -0.080 0.000 0.752 36 E HN 0.311 nan 8.360 nan 0.000 0.447 37 I N 1.004 121.514 120.570 -0.100 0.000 2.286 37 I HA -0.262 3.908 4.170 0.001 0.000 0.248 37 I C 2.535 178.591 176.117 -0.101 0.000 1.115 37 I CA 0.868 62.090 61.300 -0.130 0.000 1.392 37 I CB -0.631 37.269 38.000 -0.167 0.000 1.065 37 I HN 0.106 nan 8.210 nan 0.000 0.418 38 A N 0.759 123.529 122.820 -0.084 0.000 1.851 38 A HA -0.228 4.093 4.320 0.001 0.000 0.216 38 A C 2.548 180.097 177.584 -0.058 0.000 1.195 38 A CA 2.311 54.307 52.037 -0.068 0.000 0.622 38 A CB -0.976 17.980 19.000 -0.074 0.000 0.831 38 A HN 0.363 nan 8.150 nan 0.000 0.444 39 S N 0.157 115.823 115.700 -0.057 0.000 2.381 39 S HA -0.256 4.214 4.470 0.001 0.000 0.230 39 S C 1.653 176.221 174.600 -0.054 0.000 1.052 39 S CA 1.952 60.123 58.200 -0.050 0.000 1.068 39 S CB -0.623 62.547 63.200 -0.050 0.000 0.918 39 S HN 0.662 nan 8.310 nan 0.000 0.448 40 D N 0.579 120.938 120.400 -0.068 0.000 2.084 40 D HA -0.088 4.553 4.640 0.001 0.000 0.194 40 D C 2.012 178.271 176.300 -0.067 0.000 0.990 40 D CA 1.487 55.444 54.000 -0.073 0.000 0.826 40 D CB -0.584 40.159 40.800 -0.094 0.000 0.971 40 D HN 0.470 nan 8.370 nan 0.000 0.453 41 V N -2.515 117.357 119.914 -0.071 0.000 3.305 41 V HA 0.291 4.412 4.120 0.001 0.000 0.269 41 V C 1.236 177.301 176.094 -0.047 0.000 1.157 41 V CA 0.466 62.727 62.300 -0.065 0.000 1.157 41 V CB -1.244 30.532 31.823 -0.078 0.000 0.772 41 V HN 0.278 nan 8.190 nan 0.000 0.498 45 K N 0.689 121.031 120.400 -0.097 0.000 2.148 45 K HA -0.340 3.980 4.320 0.001 0.000 0.213 45 K C 2.802 179.283 176.600 -0.199 0.000 1.050 45 K CA 2.250 58.379 56.287 -0.264 0.000 0.932 45 K CB -0.115 32.255 32.500 -0.216 0.000 0.717 45 K HN 0.639 nan 8.250 nan 0.000 0.462 46 A N 1.289 124.114 122.820 0.008 0.000 1.917 46 A HA -0.231 4.090 4.320 0.001 0.000 0.219 46 A C 2.246 179.906 177.584 0.126 0.000 1.182 46 A CA 2.383 54.489 52.037 0.116 0.000 0.633 46 A CB -0.556 18.498 19.000 0.089 0.000 0.819 46 A HN 0.416 nan 8.150 nan 0.000 0.448 47 S N -0.452 115.300 115.700 0.086 0.000 2.377 47 S HA -0.045 4.426 4.470 0.001 0.000 0.223 47 S C 1.793 176.554 174.600 0.268 0.000 1.030 47 S CA 1.025 59.307 58.200 0.136 0.000 0.970 47 S CB -0.643 62.624 63.200 0.112 0.000 0.830 47 S HN 0.366 nan 8.310 nan 0.000 0.473 48 L N 1.135 122.466 121.223 0.180 0.000 2.013 48 L HA -0.103 4.238 4.340 0.001 0.000 0.212 48 L C 2.158 179.245 176.870 0.362 0.000 1.073 48 L CA 1.807 56.799 54.840 0.254 0.000 0.753 48 L CB -1.067 40.981 42.059 -0.019 0.000 0.890 48 L HN 0.210 nan 8.230 nan 0.000 0.432 49 Y N -1.671 118.788 120.300 0.266 0.000 2.315 49 Y HA -0.291 4.259 4.550 0.001 0.000 0.288 49 Y C 2.483 178.466 175.900 0.138 0.000 1.154 49 Y CA 1.191 59.411 58.100 0.200 0.000 1.229 49 Y CB -1.374 37.166 38.460 0.133 0.000 0.980 49 Y HN 0.376 nan 8.280 nan 0.000 0.540 50 Y N -0.682 119.687 120.300 0.115 0.000 2.193 50 Y HA -0.369 4.182 4.550 0.001 0.000 0.285 50 Y C 1.624 177.353 175.900 -0.285 0.000 1.166 50 Y CA 1.862 59.873 58.100 -0.148 0.000 1.181 50 Y CB -0.548 37.705 38.460 -0.344 0.000 0.976 50 Y HN 0.131 nan 8.280 nan 0.000 0.520 51 Y N -2.098 118.277 120.300 0.125 0.000 2.343 51 Y HA 0.164 4.714 4.550 0.001 0.000 0.294 51 Y C -0.094 175.420 175.900 -0.644 0.000 1.122 51 Y CA 0.211 58.155 58.100 -0.260 0.000 1.173 51 Y CB 0.036 38.431 38.460 -0.108 0.000 1.077 51 Y HN -0.142 nan 8.280 nan 0.000 0.542 52 F N 0.466 120.604 119.950 0.313 0.000 2.561 52 F HA 0.412 4.939 4.527 0.001 0.000 0.313 52 F C -2.390 173.620 175.800 0.350 0.000 1.126 52 F CA -2.373 55.783 58.000 0.261 0.000 0.918 52 F CB 2.098 41.248 39.000 0.250 0.000 1.199 52 F HN -0.296 nan 8.300 nan 0.000 0.444 53 P HA 0.200 nan 4.420 nan 0.000 0.278 53 P C -1.017 176.372 177.300 0.148 0.000 1.502 53 P CA 0.304 63.516 63.100 0.185 0.000 1.114 53 P CB 0.919 32.635 31.700 0.026 0.000 1.541 54 D N -0.427 120.153 120.400 0.299 0.000 2.787 54 D HA 0.052 4.693 4.640 0.001 0.000 0.215 54 D C 0.668 177.128 176.300 0.268 0.000 1.246 54 D CA -0.437 53.702 54.000 0.231 0.000 0.798 54 D CB 1.717 42.605 40.800 0.147 0.000 1.649 54 D HN -0.334 nan 8.370 nan 0.000 0.507 55 K N 1.698 122.237 120.400 0.232 0.000 2.152 55 K HA -0.149 4.172 4.320 0.001 0.000 0.206 55 K C 1.346 178.076 176.600 0.216 0.000 1.048 55 K CA 1.377 57.804 56.287 0.233 0.000 0.933 55 K CB 0.277 32.898 32.500 0.202 0.000 0.721 55 K HN 0.464 nan 8.250 nan 0.000 0.447 56 E N -0.089 120.208 120.200 0.163 0.000 2.077 56 E HA -0.153 4.197 4.350 0.001 0.000 0.193 56 E C 1.902 178.644 176.600 0.238 0.000 0.989 56 E CA 1.602 58.096 56.400 0.157 0.000 0.800 56 E CB -0.912 28.855 29.700 0.111 0.000 0.746 56 E HN 0.241 nan 8.360 nan 0.000 0.452 57 T N 2.314 117.010 114.554 0.236 0.000 2.684 57 T HA -0.147 4.203 4.350 0.001 0.000 0.267 57 T C 1.915 176.814 174.700 0.332 0.000 1.036 57 T CA 1.402 63.675 62.100 0.289 0.000 1.148 57 T CB -0.370 68.714 68.868 0.361 0.000 0.863 57 T HN 0.035 nan 8.240 nan 0.000 0.436 58 L N 0.598 121.944 121.223 0.205 0.000 1.994 58 L HA 0.054 4.395 4.340 0.001 0.000 0.208 58 L C 2.064 179.007 176.870 0.121 0.000 1.071 58 L CA 1.577 56.297 54.840 -0.200 0.000 0.745 58 L CB -1.106 40.718 42.059 -0.391 0.000 0.892 58 L HN 0.242 nan 8.230 nan 0.000 0.431 59 F N 0.837 120.845 119.950 0.097 0.000 2.063 59 F HA -0.331 4.196 4.527 0.001 0.000 0.298 59 F C 2.385 178.247 175.800 0.102 0.000 1.109 59 F CA 2.330 60.324 58.000 -0.010 0.000 1.212 59 F CB -0.212 38.639 39.000 -0.248 0.000 0.973 59 F HN 0.286 nan 8.300 nan 0.000 0.480 60 E N 0.067 120.507 120.200 0.399 0.000 2.130 60 E HA -0.265 4.086 4.350 0.001 0.000 0.196 60 E C 2.315 179.017 176.600 0.170 0.000 0.998 60 E CA 0.965 57.529 56.400 0.273 0.000 0.806 60 E CB -0.475 29.296 29.700 0.118 0.000 0.738 60 E HN 0.560 nan 8.360 nan 0.000 0.459 61 A N 1.161 124.089 122.820 0.180 0.000 1.877 61 A HA -0.144 4.177 4.320 0.001 0.000 0.216 61 A C 2.567 180.208 177.584 0.096 0.000 1.186 61 A CA 1.316 53.464 52.037 0.183 0.000 0.620 61 A CB -0.721 18.455 19.000 0.293 0.000 0.822 61 A HN 0.129 nan 8.150 nan 0.000 0.443 62 V N 0.650 120.575 119.914 0.018 0.000 2.392 62 V HA -0.259 3.862 4.120 0.001 0.000 0.249 62 V C 2.394 178.441 176.094 -0.078 0.000 1.059 62 V CA 1.674 63.940 62.300 -0.056 0.000 1.051 62 V CB -0.830 30.921 31.823 -0.120 0.000 0.658 62 V HN 0.493 nan 8.190 nan 0.000 0.455 63 I N 0.225 120.750 120.570 -0.075 0.000 2.202 63 I HA -0.178 3.992 4.170 0.001 0.000 0.242 63 I C 2.422 178.600 176.117 0.102 0.000 1.091 63 I CA 1.611 62.924 61.300 0.022 0.000 1.368 63 I CB -1.187 36.933 38.000 0.201 0.000 1.058 63 I HN 0.362 nan 8.210 nan 0.000 0.410 64 K N 0.633 121.110 120.400 0.128 0.000 2.097 64 K HA -0.205 4.115 4.320 0.001 0.000 0.206 64 K C 2.103 178.801 176.600 0.164 0.000 1.049 64 K CA 1.137 57.523 56.287 0.165 0.000 0.933 64 K CB -0.144 32.453 32.500 0.162 0.000 0.717 64 K HN 0.229 nan 8.250 nan 0.000 0.442 65 K N 1.441 121.913 120.400 0.121 0.000 2.057 65 K HA -0.232 4.088 4.320 0.001 0.000 0.207 65 K C 1.996 178.673 176.600 0.127 0.000 1.049 65 K CA 1.660 58.014 56.287 0.112 0.000 0.931 65 K CB 0.088 32.630 32.500 0.070 0.000 0.714 65 K HN -0.032 nan 8.250 nan 0.000 0.440 66 E N 0.769 121.042 120.200 0.121 0.000 2.072 66 E HA -0.153 4.197 4.350 0.001 0.000 0.191 66 E C 1.986 178.754 176.600 0.281 0.000 0.985 66 E CA 1.414 57.916 56.400 0.171 0.000 0.801 66 E CB 0.099 29.873 29.700 0.123 0.000 0.750 66 E HN 0.340 nan 8.360 nan 0.000 0.452 67 Q N -0.046 119.917 119.800 0.271 0.000 2.135 67 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 67 Q C 1.850 177.952 176.000 0.171 0.000 0.981 67 Q CA 1.325 57.264 55.803 0.227 0.000 0.856 67 Q CB -0.185 28.744 28.738 0.319 0.000 0.902 67 Q HN 0.318 nan 8.270 nan 0.000 0.425 68 N N 0.250 119.123 118.700 0.287 0.000 2.120 68 N HA -0.117 4.624 4.740 0.001 0.000 0.188 68 N C 1.906 177.555 175.510 0.232 0.000 1.024 68 N CA 1.078 54.339 53.050 0.353 0.000 0.852 68 N CB -0.317 38.330 38.487 0.267 0.000 1.003 68 N HN 0.067 nan 8.380 nan 0.000 0.424 69 V N 1.374 121.391 119.914 0.171 0.000 2.568 69 V HA -0.214 3.907 4.120 0.001 0.000 0.253 69 V C 1.982 178.154 176.094 0.130 0.000 1.072 69 V CA 1.212 63.596 62.300 0.140 0.000 1.084 69 V CB -0.747 31.155 31.823 0.131 0.000 0.676 69 V HN 0.167 nan 8.190 nan 0.000 0.469 70 F N 0.286 120.169 119.950 -0.111 0.000 2.163 70 F HA -0.080 4.448 4.527 0.001 0.000 0.297 70 F C 1.954 177.665 175.800 -0.148 0.000 1.094 70 F CA 1.355 59.216 58.000 -0.232 0.000 1.290 70 F CB -0.335 38.307 39.000 -0.596 0.000 1.017 70 F HN 0.140 nan 8.300 nan 0.000 0.483 71 F N 1.040 120.975 119.950 -0.026 0.000 2.128 71 F HA -0.088 4.440 4.527 0.001 0.000 0.295 71 F C 2.302 178.022 175.800 -0.133 0.000 1.100 71 F CA 1.338 59.250 58.000 -0.146 0.000 1.260 71 F CB -1.340 37.653 39.000 -0.012 0.000 1.009 71 F HN -0.080 nan 8.300 nan 0.000 0.476 72 D N 0.112 120.602 120.400 0.150 0.000 2.133 72 D HA -0.174 4.466 4.640 0.001 0.000 0.192 72 D C 1.280 177.581 176.300 0.002 0.000 1.001 72 D CA 1.224 55.264 54.000 0.066 0.000 0.844 72 D CB -0.374 40.471 40.800 0.076 0.000 0.944 72 D HN 0.221 nan 8.370 nan 0.000 0.447 76 K N 1.276 121.664 120.400 -0.020 0.000 1.991 76 K HA 0.000 4.321 4.320 0.001 0.000 0.212 76 K C 2.215 178.813 176.600 -0.003 0.000 1.049 76 K CA 0.963 57.245 56.287 -0.008 0.000 0.932 76 K CB -0.431 32.069 32.500 -0.001 0.000 0.717 76 K HN 0.250 nan 8.250 nan 0.000 0.441 77 I N 1.373 121.941 120.570 -0.003 0.000 2.185 77 I HA -0.323 3.848 4.170 0.001 0.000 0.246 77 I C 2.361 178.490 176.117 0.021 0.000 1.088 77 I CA 1.334 62.644 61.300 0.016 0.000 1.347 77 I CB -0.335 37.680 38.000 0.024 0.000 1.041 77 I HN 0.108 nan 8.210 nan 0.000 0.415 78 L N 0.043 121.268 121.223 0.002 0.000 2.217 78 L HA -0.104 4.237 4.340 0.001 0.000 0.211 78 L C 1.207 178.066 176.870 -0.018 0.000 1.107 78 L CA 1.228 56.067 54.840 -0.001 0.000 0.783 78 L CB -0.429 41.615 42.059 -0.025 0.000 0.919 78 L HN 0.354 nan 8.230 nan 0.000 0.442 79 N N -1.114 117.576 118.700 -0.018 0.000 2.279 79 N HA -0.012 4.729 4.740 0.001 0.000 0.226 79 N C 1.241 176.747 175.510 -0.007 0.000 1.126 79 N CA 0.311 53.347 53.050 -0.023 0.000 0.846 79 N CB 0.466 38.938 38.487 -0.025 0.000 1.050 79 N HN 0.175 nan 8.380 nan 0.000 0.502 80 S N -0.285 115.420 115.700 0.008 0.000 2.524 80 S HA 0.140 4.610 4.470 0.001 0.000 0.215 80 S C 1.367 175.985 174.600 0.030 0.000 0.986 80 S CA 0.063 58.275 58.200 0.019 0.000 0.911 80 S CB 0.117 63.333 63.200 0.026 0.000 0.805 80 S HN 0.273 nan 8.310 nan 0.000 0.501 81 G N 2.727 111.549 108.800 0.036 0.000 2.386 81 G HA2 -0.250 3.710 3.960 0.001 0.000 0.295 81 G HA3 -0.250 3.710 3.960 0.001 0.000 0.295 81 G C 0.052 175.002 174.900 0.084 0.000 0.979 81 G CA 0.767 45.905 45.100 0.064 0.000 1.193 81 G HN 1.040 nan 8.290 nan 0.000 0.508 82 I N -2.876 117.752 120.570 0.096 0.000 3.514 82 I HA 0.825 4.995 4.170 0.001 0.000 0.300 82 I C 0.645 176.819 176.117 0.095 0.000 1.194 82 I CA -1.082 60.266 61.300 0.080 0.000 0.968 82 I CB 0.960 38.998 38.000 0.064 0.000 1.418 82 I HN 0.180 nan 8.210 nan 0.000 0.614 83 D N 1.309 121.723 120.400 0.022 0.000 2.433 83 D HA 0.290 4.931 4.640 0.001 0.000 0.255 83 D C 1.024 177.252 176.300 -0.121 0.000 1.226 83 D CA -0.019 53.924 54.000 -0.096 0.000 1.015 83 D CB 1.039 41.761 40.800 -0.129 0.000 1.091 83 D HN 0.723 nan 8.370 nan 0.000 0.527 84 A N 0.126 122.726 122.820 -0.367 0.000 1.883 84 A HA -0.177 4.143 4.320 0.001 0.000 0.217 84 A C 2.145 179.819 177.584 0.151 0.000 1.186 84 A CA 2.611 54.503 52.037 -0.241 0.000 0.624 84 A CB -1.469 17.033 19.000 -0.830 0.000 0.822 84 A HN 0.711 nan 8.150 nan 0.000 0.444 85 T N 0.579 115.219 114.554 0.144 0.000 2.622 85 T HA -0.097 4.253 4.350 0.001 0.000 0.266 85 T C 2.233 177.035 174.700 0.170 0.000 1.047 85 T CA 1.987 64.239 62.100 0.254 0.000 1.159 85 T CB -0.705 68.273 68.868 0.183 0.000 0.863 85 T HN 0.652 nan 8.240 nan 0.000 0.422 86 A N 0.964 123.847 122.820 0.104 0.000 1.978 86 A HA -0.036 4.284 4.320 0.001 0.000 0.220 86 A C 2.340 179.994 177.584 0.118 0.000 1.170 86 A CA 1.326 53.420 52.037 0.094 0.000 0.636 86 A CB -0.910 18.129 19.000 0.065 0.000 0.810 86 A HN 0.480 nan 8.150 nan 0.000 0.448 87 L N -1.602 119.704 121.223 0.138 0.000 2.044 87 L HA -0.125 4.215 4.340 0.001 0.000 0.205 87 L C 2.511 179.505 176.870 0.206 0.000 1.075 87 L CA 0.993 55.927 54.840 0.157 0.000 0.747 87 L CB -0.456 41.703 42.059 0.166 0.000 0.903 87 L HN 0.365 nan 8.230 nan 0.000 0.435 88 L N -0.130 121.236 121.223 0.239 0.000 2.042 88 L HA -0.259 4.081 4.340 0.001 0.000 0.210 88 L C 2.559 179.596 176.870 0.279 0.000 1.076 88 L CA 1.844 56.857 54.840 0.289 0.000 0.749 88 L CB -0.336 41.894 42.059 0.285 0.000 0.893 88 L HN 0.127 nan 8.230 nan 0.000 0.432 89 K N -1.093 119.421 120.400 0.189 0.000 2.062 89 K HA -0.192 4.129 4.320 0.001 0.000 0.205 89 K C 2.181 178.844 176.600 0.105 0.000 1.051 89 K CA 1.181 57.542 56.287 0.124 0.000 0.941 89 K CB -0.114 32.446 32.500 0.099 0.000 0.719 89 K HN 0.012 nan 8.250 nan 0.000 0.440 90 K N 0.382 120.858 120.400 0.126 0.000 2.147 90 K HA -0.186 4.135 4.320 0.001 0.000 0.205 90 K C 1.959 178.641 176.600 0.136 0.000 1.049 90 K CA 1.106 57.458 56.287 0.108 0.000 0.936 90 K CB -0.241 32.320 32.500 0.101 0.000 0.722 90 K HN 0.207 nan 8.250 nan 0.000 0.446 91 Y N -0.086 120.256 120.300 0.069 0.000 2.163 91 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 91 Y C 1.621 177.596 175.900 0.126 0.000 1.136 91 Y CA 1.343 59.496 58.100 0.089 0.000 1.147 91 Y CB -0.605 37.903 38.460 0.080 0.000 0.987 91 Y HN -0.169 nan 8.280 nan 0.000 0.509 92 V N 1.549 121.234 119.914 -0.383 0.000 2.282 92 V HA -0.366 3.755 4.120 0.001 0.000 0.249 92 V C 2.359 178.321 176.094 -0.221 0.000 1.057 92 V CA 2.526 64.543 62.300 -0.472 0.000 1.032 92 V CB -0.807 30.889 31.823 -0.210 0.000 0.645 92 V HN 0.370 nan 8.190 nan 0.000 0.447 93 K N -0.486 119.869 120.400 -0.075 0.000 2.063 93 K HA -0.204 4.117 4.320 0.001 0.000 0.208 93 K C 2.098 178.713 176.600 0.024 0.000 1.048 93 K CA 1.554 57.833 56.287 -0.012 0.000 0.928 93 K CB -0.361 32.151 32.500 0.021 0.000 0.713 93 K HN 0.275 nan 8.250 nan 0.000 0.442 94 L N 1.001 122.269 121.223 0.074 0.000 2.072 94 L HA -0.066 4.274 4.340 0.001 0.000 0.205 94 L C 2.311 179.367 176.870 0.309 0.000 1.079 94 L CA 1.465 56.430 54.840 0.209 0.000 0.752 94 L CB -0.324 41.877 42.059 0.237 0.000 0.906 94 L HN -0.062 nan 8.230 nan 0.000 0.436 95 R N -0.652 119.966 120.500 0.196 0.000 2.091 95 R HA -0.143 4.197 4.340 0.001 0.000 0.238 95 R C 2.544 178.840 176.300 -0.007 0.000 1.136 95 R CA 1.848 57.944 56.100 -0.007 0.000 0.959 95 R CB -1.125 29.003 30.300 -0.287 0.000 0.856 95 R HN 0.458 nan 8.270 nan 0.000 0.437 96 S N -0.413 115.275 115.700 -0.021 0.000 2.359 96 S HA -0.117 4.354 4.470 0.001 0.000 0.224 96 S C 1.715 176.348 174.600 0.054 0.000 1.035 96 S CA 1.354 59.576 58.200 0.037 0.000 1.018 96 S CB -0.380 62.825 63.200 0.009 0.000 0.876 96 S HN 0.343 nan 8.310 nan 0.000 0.448 97 L N 1.028 122.246 121.223 -0.007 0.000 2.156 97 L HA 0.027 4.367 4.340 0.001 0.000 0.208 97 L C 2.103 178.750 176.870 -0.371 0.000 1.095 97 L CA 2.185 56.923 54.840 -0.170 0.000 0.770 97 L CB -0.865 41.135 42.059 -0.100 0.000 0.914 97 L HN 0.457 nan 8.230 nan 0.000 0.439 98 H N -1.200 117.750 119.070 -0.200 0.000 2.319 98 H HA -0.280 4.277 4.556 0.001 0.000 0.299 98 H C 1.936 177.190 175.328 -0.123 0.000 1.092 98 H CA 2.386 58.343 56.048 -0.152 0.000 1.302 98 H CB -0.528 29.123 29.762 -0.186 0.000 1.373 98 H HN 0.411 nan 8.280 nan 0.000 0.497 99 F N 1.423 121.228 119.950 -0.242 0.000 2.126 99 F HA -0.165 4.363 4.527 0.001 0.000 0.299 99 F C 2.703 178.378 175.800 -0.208 0.000 1.096 99 F CA 1.921 59.773 58.000 -0.248 0.000 1.255 99 F CB -0.580 38.339 39.000 -0.136 0.000 0.997 99 F HN 0.090 nan 8.300 nan 0.000 0.479 100 R N -0.638 119.665 120.500 -0.328 0.000 2.080 100 R HA -0.215 4.126 4.340 0.001 0.000 0.236 100 R C 2.376 178.488 176.300 -0.314 0.000 1.137 100 R CA 2.011 57.896 56.100 -0.359 0.000 0.943 100 R CB -0.709 29.412 30.300 -0.298 0.000 0.846 100 R HN 0.375 nan 8.270 nan 0.000 0.431 101 H N 0.393 119.340 119.070 -0.206 0.000 2.319 101 H HA -0.165 4.392 4.556 0.001 0.000 0.297 101 H C 2.082 177.267 175.328 -0.239 0.000 1.097 101 H CA 1.333 57.268 56.048 -0.189 0.000 1.285 101 H CB -0.380 29.311 29.762 -0.118 0.000 1.368 101 H HN 0.137 nan 8.280 nan 0.000 0.495 102 L N 0.223 121.319 121.223 -0.211 0.000 2.046 102 L HA -0.139 4.202 4.340 0.001 0.000 0.208 102 L C 2.472 179.208 176.870 -0.222 0.000 1.077 102 L CA 0.951 55.654 54.840 -0.228 0.000 0.747 102 L CB -1.103 40.779 42.059 -0.295 0.000 0.896 102 L HN 0.206 nan 8.230 nan 0.000 0.432 103 L N -0.363 120.636 121.223 -0.373 0.000 2.131 103 L HA -0.191 4.150 4.340 0.001 0.000 0.210 103 L C 2.272 179.008 176.870 -0.224 0.000 1.092 103 L CA 1.508 56.120 54.840 -0.381 0.000 0.759 103 L CB -1.525 40.157 42.059 -0.627 0.000 0.903 103 L HN 0.441 nan 8.230 nan 0.000 0.435 104 N N -0.262 118.334 118.700 -0.173 0.000 2.270 104 N HA -0.139 4.602 4.740 0.001 0.000 0.181 104 N C 1.804 177.281 175.510 -0.054 0.000 1.016 104 N CA 0.990 53.974 53.050 -0.109 0.000 0.870 104 N CB 0.008 38.426 38.487 -0.116 0.000 0.979 104 N HN 0.309 nan 8.380 nan 0.000 0.431 105 L N -0.415 120.787 121.223 -0.035 0.000 2.179 105 L HA 0.017 4.358 4.340 0.001 0.000 0.208 105 L C 2.398 179.351 176.870 0.139 0.000 1.096 105 L CA 1.177 56.043 54.840 0.043 0.000 0.779 105 L CB -0.413 41.615 42.059 -0.051 0.000 0.922 105 L HN 0.303 nan 8.230 nan 0.000 0.443 106 S N -0.183 115.558 115.700 0.069 0.000 2.412 106 S HA -0.053 4.417 4.470 0.001 0.000 0.223 106 S C 0.780 175.327 174.600 -0.088 0.000 1.048 106 S CA -0.194 58.018 58.200 0.020 0.000 0.954 106 S CB -0.186 62.981 63.200 -0.055 0.000 0.840 106 S HN 0.367 nan 8.310 nan 0.000 0.503 107 K N 2.493 122.830 120.400 -0.106 0.000 4.075 107 K HA -0.049 4.271 4.320 0.001 0.000 0.278 107 K C 0.106 176.637 176.600 -0.114 0.000 0.862 107 K CA 0.612 56.835 56.287 -0.107 0.000 0.762 107 K CB -2.913 29.553 32.500 -0.055 0.000 1.660 107 K HN 0.924 nan 8.250 nan 0.000 0.437 108 L N -1.935 119.202 121.223 -0.143 0.000 2.599 108 L HA 0.726 5.067 4.340 0.001 0.000 0.292 108 L C 0.533 177.313 176.870 -0.151 0.000 0.753 108 L CA -0.263 54.490 54.840 -0.144 0.000 1.134 108 L CB -0.080 41.871 42.059 -0.180 0.000 1.670 108 L HN 0.430 nan 8.230 nan 0.000 0.337 109 R N 0.382 120.785 120.500 -0.162 0.000 2.893 109 R HA 0.585 4.926 4.340 0.001 0.000 0.317 109 R C 1.634 177.812 176.300 -0.205 0.000 1.239 109 R CA 1.158 57.167 56.100 -0.152 0.000 1.128 109 R CB -0.379 29.849 30.300 -0.121 0.000 1.377 109 R HN 2.004 nan 8.270 nan 0.000 0.583 110 S N 0.625 116.169 115.700 -0.261 0.000 2.355 110 S HA -0.152 4.319 4.470 0.001 0.000 0.222 110 S C 1.158 175.590 174.600 -0.279 0.000 1.031 110 S CA 2.082 60.058 58.200 -0.373 0.000 0.993 110 S CB 0.018 62.963 63.200 -0.426 0.000 0.859 110 S HN 0.680 nan 8.310 nan 0.000 0.453 111 D N 0.470 120.764 120.400 -0.177 0.000 2.183 111 D HA 0.201 4.841 4.640 0.001 0.000 0.205 111 D C 1.008 177.236 176.300 -0.120 0.000 0.962 111 D CA 1.223 55.157 54.000 -0.110 0.000 0.849 111 D CB -0.319 40.467 40.800 -0.022 0.000 0.978 111 D HN 0.495 nan 8.370 nan 0.000 0.488 117 K N 2.451 122.911 120.400 0.099 0.000 2.380 117 K HA 0.707 5.028 4.320 0.001 0.000 0.243 117 K C -1.635 175.052 176.600 0.146 0.000 1.071 117 K CA -1.716 54.657 56.287 0.144 0.000 0.942 117 K CB 0.358 33.002 32.500 0.240 0.000 1.324 117 K HN 0.075 nan 8.250 nan 0.000 0.517 118 P HA -0.025 nan 4.420 nan 0.000 0.217 118 P C 1.279 178.612 177.300 0.056 0.000 1.154 118 P CA 0.675 63.815 63.100 0.068 0.000 0.841 118 P CB 0.120 31.844 31.700 0.040 0.000 0.790 119 V N -0.064 119.847 119.914 -0.004 0.000 2.231 119 V HA -0.274 3.846 4.120 0.001 0.000 0.250 119 V C 2.518 178.524 176.094 -0.146 0.000 1.058 119 V CA 2.171 64.386 62.300 -0.141 0.000 1.022 119 V CB -1.496 30.110 31.823 -0.361 0.000 0.640 119 V HN -0.085 nan 8.190 nan 0.000 0.445 120 F N 0.465 120.458 119.950 0.072 0.000 2.216 120 F HA -0.085 4.442 4.527 0.001 0.000 0.300 120 F C 2.379 178.249 175.800 0.117 0.000 1.085 120 F CA 1.067 59.123 58.000 0.092 0.000 1.326 120 F CB -1.220 37.811 39.000 0.051 0.000 1.027 120 F HN 0.103 nan 8.300 nan 0.000 0.497 121 A N 0.391 123.356 122.820 0.242 0.000 1.909 121 A HA -0.347 3.973 4.320 0.001 0.000 0.221 121 A C 2.176 179.898 177.584 0.230 0.000 1.223 121 A CA 2.557 54.697 52.037 0.172 0.000 0.658 121 A CB -0.758 18.305 19.000 0.106 0.000 0.831 121 A HN 0.298 nan 8.150 nan 0.000 0.462 122 K N -0.431 120.069 120.400 0.168 0.000 2.044 122 K HA 0.238 4.559 4.320 0.001 0.000 0.204 122 K C 2.280 179.001 176.600 0.201 0.000 1.049 122 K CA 1.205 57.590 56.287 0.162 0.000 0.945 122 K CB -0.589 31.968 32.500 0.094 0.000 0.724 122 K HN 0.432 nan 8.250 nan 0.000 0.440 123 A N 0.733 123.664 122.820 0.184 0.000 1.908 123 A HA -0.196 4.124 4.320 0.001 0.000 0.218 123 A C 2.078 179.839 177.584 0.296 0.000 1.181 123 A CA 1.473 53.641 52.037 0.218 0.000 0.627 123 A CB -0.841 18.270 19.000 0.185 0.000 0.818 123 A HN 0.351 nan 8.150 nan 0.000 0.445 124 F N 0.847 120.908 119.950 0.185 0.000 2.000 124 F HA -0.241 4.286 4.527 0.001 0.000 0.296 124 F C 2.209 178.143 175.800 0.223 0.000 1.159 124 F CA 2.591 60.697 58.000 0.176 0.000 1.183 124 F CB -0.501 38.580 39.000 0.135 0.000 0.959 124 F HN 0.280 nan 8.300 nan 0.000 0.490 125 E N 0.433 120.823 120.200 0.316 0.000 2.209 125 E HA -0.166 4.185 4.350 0.001 0.000 0.196 125 E C 2.248 178.887 176.600 0.065 0.000 0.993 125 E CA 1.470 57.960 56.400 0.150 0.000 0.819 125 E CB -0.417 29.472 29.700 0.316 0.000 0.745 125 E HN 0.569 nan 8.360 nan 0.000 0.477 126 S N -0.702 115.080 115.700 0.136 0.000 2.345 126 S HA -0.143 4.327 4.470 0.001 0.000 0.219 126 S C 2.057 176.752 174.600 0.159 0.000 1.031 126 S CA 0.809 59.090 58.200 0.136 0.000 0.984 126 S CB -0.999 62.296 63.200 0.159 0.000 0.874 126 S HN 0.340 nan 8.310 nan 0.000 0.451 127 F N 2.943 122.935 119.950 0.070 0.000 2.043 127 F HA -0.164 4.364 4.527 0.001 0.000 0.297 127 F C 2.703 178.497 175.800 -0.010 0.000 1.118 127 F CA 2.295 60.356 58.000 0.102 0.000 1.202 127 F CB -0.317 38.717 39.000 0.057 0.000 0.965 127 F HN 0.116 nan 8.300 nan 0.000 0.482 128 K N 0.168 120.587 120.400 0.032 0.000 2.160 128 K HA -0.258 4.063 4.320 0.001 0.000 0.206 128 K C 2.085 178.642 176.600 -0.072 0.000 1.047 128 K CA 1.939 58.149 56.287 -0.128 0.000 0.930 128 K CB -0.338 31.883 32.500 -0.464 0.000 0.720 128 K HN 0.513 nan 8.250 nan 0.000 0.450 129 Q N -0.158 119.624 119.800 -0.031 0.000 2.096 129 Q HA -0.052 4.288 4.340 0.001 0.000 0.197 129 Q C 2.062 178.047 176.000 -0.025 0.000 0.964 129 Q CA 0.878 56.678 55.803 -0.005 0.000 0.838 129 Q CB 0.140 28.899 28.738 0.034 0.000 0.906 129 Q HN 0.203 nan 8.270 nan 0.000 0.444 130 K N 0.694 121.072 120.400 -0.037 0.000 2.113 130 K HA -0.240 4.081 4.320 0.001 0.000 0.208 130 K C 1.910 178.469 176.600 -0.067 0.000 1.047 130 K CA 1.379 57.623 56.287 -0.071 0.000 0.928 130 K CB -0.006 32.440 32.500 -0.091 0.000 0.716 130 K HN 0.230 nan 8.250 nan 0.000 0.446 131 E N 0.273 120.411 120.200 -0.104 0.000 2.047 131 E HA -0.147 4.203 4.350 0.001 0.000 0.191 131 E C 1.921 178.456 176.600 -0.108 0.000 0.987 131 E CA 0.889 57.236 56.400 -0.088 0.000 0.799 131 E CB 0.198 29.844 29.700 -0.091 0.000 0.752 131 E HN 0.005 nan 8.360 nan 0.000 0.449 132 V N 1.876 121.725 119.914 -0.107 0.000 2.332 132 V HA -0.259 3.861 4.120 0.001 0.000 0.248 132 V C 2.314 178.337 176.094 -0.119 0.000 1.055 132 V CA 1.963 64.172 62.300 -0.152 0.000 1.038 132 V CB -0.490 31.228 31.823 -0.176 0.000 0.651 132 V HN 0.292 nan 8.190 nan 0.000 0.450 133 E N -0.088 120.078 120.200 -0.058 0.000 2.031 133 E HA -0.182 4.169 4.350 0.001 0.000 0.193 133 E C 2.170 178.736 176.600 -0.057 0.000 0.994 133 E CA 1.450 57.837 56.400 -0.023 0.000 0.800 133 E CB -0.425 29.263 29.700 -0.020 0.000 0.752 133 E HN 0.572 nan 8.360 nan 0.000 0.447 134 I N 0.769 121.286 120.570 -0.089 0.000 2.151 134 I HA -0.293 3.878 4.170 0.001 0.000 0.243 134 I C 2.492 178.520 176.117 -0.149 0.000 1.080 134 I CA 1.017 62.250 61.300 -0.112 0.000 1.339 134 I CB -0.357 37.571 38.000 -0.120 0.000 1.039 134 I HN -0.060 nan 8.210 nan 0.000 0.409 135 V N 0.794 120.574 119.914 -0.224 0.000 2.343 135 V HA -0.292 3.828 4.120 0.001 0.000 0.247 135 V C 2.657 178.711 176.094 -0.067 0.000 1.051 135 V CA 1.904 64.063 62.300 -0.236 0.000 1.036 135 V CB -0.972 30.657 31.823 -0.323 0.000 0.654 135 V HN 0.529 nan 8.190 nan 0.000 0.451 136 A N 0.361 123.156 122.820 -0.042 0.000 2.024 136 A HA -0.115 4.206 4.320 0.001 0.000 0.220 136 A C 2.338 179.963 177.584 0.069 0.000 1.164 136 A CA 1.914 53.972 52.037 0.036 0.000 0.643 136 A CB -0.938 18.110 19.000 0.080 0.000 0.806 136 A HN 0.551 nan 8.150 nan 0.000 0.451 137 G N -0.172 108.651 108.800 0.038 0.000 2.408 137 G HA2 -0.048 3.912 3.960 0.001 0.000 0.215 137 G HA3 -0.048 3.912 3.960 0.001 0.000 0.215 137 G C 1.477 176.445 174.900 0.113 0.000 1.156 137 G CA 0.912 46.044 45.100 0.053 0.000 0.793 137 G HN 0.489 nan 8.290 nan 0.000 0.535 138 I N 0.526 121.165 120.570 0.115 0.000 2.252 138 I HA -0.081 4.089 4.170 0.001 0.000 0.245 138 I C 2.609 178.929 176.117 0.339 0.000 1.102 138 I CA 0.676 62.106 61.300 0.217 0.000 1.385 138 I CB -0.276 37.827 38.000 0.171 0.000 1.064 138 I HN 0.107 nan 8.210 nan 0.000 0.414 139 I N 0.688 121.444 120.570 0.310 0.000 2.163 139 I HA -0.347 3.823 4.170 0.001 0.000 0.243 139 I C 2.759 179.081 176.117 0.341 0.000 1.085 139 I CA 1.537 63.085 61.300 0.412 0.000 1.347 139 I CB -0.367 37.766 38.000 0.222 0.000 1.044 139 I HN 0.293 nan 8.210 nan 0.000 0.408 140 Q N 0.423 120.353 119.800 0.217 0.000 2.096 140 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 140 Q C 2.143 178.251 176.000 0.180 0.000 0.982 140 Q CA 1.974 57.875 55.803 0.164 0.000 0.850 140 Q CB -0.581 28.227 28.738 0.117 0.000 0.901 140 Q HN 0.547 nan 8.270 nan 0.000 0.422 141 Y N 0.014 120.330 120.300 0.027 0.000 2.145 141 Y HA -0.036 4.515 4.550 0.001 0.000 0.286 141 Y C 2.044 177.867 175.900 -0.128 0.000 1.145 141 Y CA 1.783 59.862 58.100 -0.035 0.000 1.148 141 Y CB -1.012 37.431 38.460 -0.029 0.000 0.981 141 Y HN 0.169 nan 8.280 nan 0.000 0.507 142 G N 0.900 109.518 108.800 -0.304 0.000 2.513 142 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 142 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 142 G C 1.932 176.585 174.900 -0.412 0.000 1.160 142 G CA 1.519 46.087 45.100 -0.886 0.000 0.767 142 G HN 0.493 nan 8.290 nan 0.000 0.571 143 I N 1.184 121.728 120.570 -0.044 0.000 2.099 143 I HA -0.239 3.931 4.170 0.001 0.000 0.239 143 I C 3.329 179.434 176.117 -0.019 0.000 1.066 143 I CA 2.070 63.386 61.300 0.028 0.000 1.324 143 I CB -0.628 37.425 38.000 0.088 0.000 1.037 143 I HN 0.415 nan 8.210 nan 0.000 0.401 144 T N -2.952 111.610 114.554 0.013 0.000 2.708 144 T HA -0.231 4.120 4.350 0.001 0.000 0.266 144 T C 1.931 176.625 174.700 -0.010 0.000 1.037 144 T CA 1.969 64.086 62.100 0.028 0.000 1.146 144 T CB -0.962 67.954 68.868 0.081 0.000 0.865 144 T HN 0.233 nan 8.240 nan 0.000 0.435 145 T N 0.917 115.436 114.554 -0.060 0.000 2.946 145 T HA -0.065 4.285 4.350 0.001 0.000 0.271 145 T C 0.729 175.317 174.700 -0.185 0.000 1.104 145 T CA 1.453 63.452 62.100 -0.169 0.000 1.114 145 T CB -0.767 67.798 68.868 -0.506 0.000 0.867 145 T HN 0.731 nan 8.240 nan 0.000 0.513 146 K N -0.572 119.728 120.400 -0.168 0.000 3.339 146 K HA -0.184 4.136 4.320 0.001 0.000 0.299 146 K C 0.690 177.199 176.600 -0.152 0.000 1.270 146 K CA 1.059 57.275 56.287 -0.117 0.000 0.875 146 K CB -1.325 31.134 32.500 -0.068 0.000 1.298 146 K HN 0.517 nan 8.250 nan 0.000 0.485 147 E N -0.324 119.691 120.200 -0.307 0.000 2.122 147 E HA -0.009 4.342 4.350 0.001 0.000 0.190 147 E C 0.054 176.611 176.600 -0.072 0.000 0.977 147 E CA 0.721 56.934 56.400 -0.311 0.000 0.820 147 E CB 0.120 29.448 29.700 -0.620 0.000 0.770 147 E HN 0.126 nan 8.360 nan 0.000 0.462 148 F N 1.262 121.176 119.950 -0.060 0.000 2.480 148 F HA 0.384 4.911 4.527 0.001 0.000 0.329 148 F C 0.379 176.153 175.800 -0.044 0.000 1.091 148 F CA -1.592 56.375 58.000 -0.055 0.000 0.972 148 F CB 0.834 39.805 39.000 -0.047 0.000 1.150 148 F HN -0.396 nan 8.300 nan 0.000 0.467 149 K N 1.339 121.825 120.400 0.144 0.000 2.326 149 K HA 0.262 4.583 4.320 0.001 0.000 0.275 149 K C 0.160 176.798 176.600 0.065 0.000 1.018 149 K CA -0.598 55.728 56.287 0.065 0.000 0.962 149 K CB 1.004 33.518 32.500 0.024 0.000 0.953 149 K HN 0.551 nan 8.250 nan 0.000 0.475 150 R N 1.577 122.105 120.500 0.047 0.000 2.196 150 R HA 0.262 4.603 4.340 0.001 0.000 0.340 150 R C -0.613 175.700 176.300 0.021 0.000 1.043 150 R CA 0.202 56.327 56.100 0.042 0.000 0.883 150 R CB 0.161 30.485 30.300 0.039 0.000 1.078 150 R HN 0.841 nan 8.270 nan 0.000 0.462 151 G N 3.227 112.034 108.800 0.012 0.000 3.055 151 G HA2 -0.225 3.736 3.960 0.001 0.000 0.686 151 G HA3 -0.225 3.736 3.960 0.001 0.000 0.686 151 G C -1.261 173.656 174.900 0.028 0.000 1.087 151 G CA -0.807 44.301 45.100 0.014 0.000 0.779 151 G HN 0.668 nan 8.290 nan 0.000 0.599 152 N N 1.969 120.684 118.700 0.026 0.000 2.500 152 N HA 0.129 4.870 4.740 0.001 0.000 0.236 152 N C 1.864 177.420 175.510 0.077 0.000 1.022 152 N CA 0.077 53.159 53.050 0.054 0.000 0.935 152 N CB 0.769 39.289 38.487 0.055 0.000 1.147 152 N HN 0.831 nan 8.380 nan 0.000 0.512 153 K N 3.210 123.668 120.400 0.097 0.000 2.113 153 K HA -0.236 4.085 4.320 0.001 0.000 0.208 153 K C 1.357 178.032 176.600 0.124 0.000 1.047 153 K CA 1.254 57.610 56.287 0.115 0.000 0.928 153 K CB -0.287 32.288 32.500 0.124 0.000 0.716 153 K HN 0.573 nan 8.250 nan 0.000 0.446 154 H N 0.718 119.813 119.070 0.042 0.000 2.372 154 H HA -0.034 4.522 4.556 0.001 0.000 0.301 154 H C 2.066 177.417 175.328 0.038 0.000 1.065 154 H CA 1.639 57.706 56.048 0.032 0.000 1.364 154 H CB 0.259 30.033 29.762 0.020 0.000 1.406 154 H HN 0.495 nan 8.280 nan 0.000 0.521 155 E N 0.393 120.651 120.200 0.098 0.000 2.038 155 E HA -0.207 4.143 4.350 0.001 0.000 0.195 155 E C 1.881 178.516 176.600 0.059 0.000 1.000 155 E CA 1.390 57.821 56.400 0.052 0.000 0.803 155 E CB 0.122 29.850 29.700 0.046 0.000 0.750 155 E HN 0.376 nan 8.360 nan 0.000 0.448 156 N N 0.762 119.528 118.700 0.110 0.000 2.018 156 N HA -0.231 4.509 4.740 0.001 0.000 0.196 156 N C 1.705 177.386 175.510 0.284 0.000 1.043 156 N CA 1.725 54.953 53.050 0.296 0.000 0.856 156 N CB -0.890 37.743 38.487 0.242 0.000 1.042 156 N HN 0.326 nan 8.380 nan 0.000 0.423 157 A N 1.495 124.364 122.820 0.081 0.000 1.881 157 A HA -0.265 4.056 4.320 0.001 0.000 0.219 157 A C 2.085 179.544 177.584 -0.209 0.000 1.215 157 A CA 1.943 53.926 52.037 -0.091 0.000 0.648 157 A CB -0.863 18.033 19.000 -0.174 0.000 0.832 157 A HN 0.365 nan 8.150 nan 0.000 0.455 158 E N -1.728 118.302 120.200 -0.283 0.000 2.097 158 E HA -0.228 4.122 4.350 0.001 0.000 0.196 158 E C 1.827 178.226 176.600 -0.334 0.000 1.000 158 E CA 1.536 57.693 56.400 -0.404 0.000 0.804 158 E CB -0.316 29.188 29.700 -0.327 0.000 0.740 158 E HN 0.663 nan 8.360 nan 0.000 0.454 159 F N 1.537 121.359 119.950 -0.214 0.000 2.075 159 F HA -0.200 4.327 4.527 0.001 0.000 0.297 159 F C 2.245 177.939 175.800 -0.177 0.000 1.113 159 F CA 0.931 58.885 58.000 -0.077 0.000 1.218 159 F CB -0.491 38.572 39.000 0.106 0.000 0.984 159 F HN 0.004 nan 8.300 nan 0.000 0.472 160 L N -0.105 120.869 121.223 -0.415 0.000 2.012 160 L HA -0.180 4.160 4.340 0.001 0.000 0.210 160 L C 2.312 178.957 176.870 -0.374 0.000 1.073 160 L CA 1.761 56.150 54.840 -0.753 0.000 0.748 160 L CB -1.091 40.223 42.059 -1.242 0.000 0.891 160 L HN 0.075 nan 8.230 nan 0.000 0.431 161 V N -0.100 119.660 119.914 -0.258 0.000 2.261 161 V HA -0.311 3.809 4.120 0.001 0.000 0.246 161 V C 2.602 178.677 176.094 -0.031 0.000 1.047 161 V CA 1.853 64.086 62.300 -0.111 0.000 1.015 161 V CB -0.959 30.793 31.823 -0.118 0.000 0.642 161 V HN 0.501 nan 8.190 nan 0.000 0.446 162 H N -0.411 118.589 119.070 -0.117 0.000 2.387 162 H HA -0.067 4.490 4.556 0.001 0.000 0.299 162 H C 2.257 177.471 175.328 -0.189 0.000 1.090 162 H CA 1.369 57.356 56.048 -0.101 0.000 1.332 162 H CB -0.579 29.158 29.762 -0.042 0.000 1.386 162 H HN 0.296 nan 8.280 nan 0.000 0.516 163 L N -0.052 121.043 121.223 -0.215 0.000 2.012 163 L HA -0.207 4.134 4.340 0.001 0.000 0.210 163 L C 2.452 179.208 176.870 -0.192 0.000 1.073 163 L CA 1.088 55.746 54.840 -0.303 0.000 0.748 163 L CB -0.455 41.322 42.059 -0.470 0.000 0.891 163 L HN 0.200 nan 8.230 nan 0.000 0.431 164 L N -1.051 120.066 121.223 -0.178 0.000 2.046 164 L HA -0.233 4.108 4.340 0.001 0.000 0.208 164 L C 2.526 179.302 176.870 -0.157 0.000 1.077 164 L CA 0.638 55.380 54.840 -0.164 0.000 0.747 164 L CB -0.579 41.382 42.059 -0.164 0.000 0.896 164 L HN 0.265 nan 8.230 nan 0.000 0.432 165 L N 0.577 121.742 121.223 -0.097 0.000 2.131 165 L HA -0.067 4.273 4.340 0.001 0.000 0.210 165 L C 2.274 179.076 176.870 -0.113 0.000 1.092 165 L CA 1.980 56.768 54.840 -0.087 0.000 0.759 165 L CB -0.985 41.101 42.059 0.044 0.000 0.903 165 L HN 0.123 nan 8.230 nan 0.000 0.435 166 G N -1.367 107.375 108.800 -0.096 0.000 2.403 166 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 166 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 166 G C 1.537 176.379 174.900 -0.096 0.000 1.154 166 G CA 0.828 45.878 45.100 -0.085 0.000 0.784 166 G HN 0.303 nan 8.290 nan 0.000 0.538 167 V N 0.941 120.782 119.914 -0.121 0.000 2.287 167 V HA -0.106 4.015 4.120 0.001 0.000 0.248 167 V C 2.048 178.055 176.094 -0.145 0.000 1.053 167 V CA 1.317 63.544 62.300 -0.121 0.000 1.027 167 V CB -0.437 31.309 31.823 -0.128 0.000 0.646 167 V HN 0.305 nan 8.190 nan 0.000 0.447 171 K N 0.871 121.272 120.400 0.002 0.000 2.148 171 K HA 0.253 4.573 4.320 0.001 0.000 0.204 171 K C 0.968 177.667 176.600 0.164 0.000 1.050 171 K CA 1.479 57.741 56.287 -0.042 0.000 0.942 171 K CB -0.392 32.100 32.500 -0.013 0.000 0.724 171 K HN 0.569 nan 8.250 nan 0.000 0.446 172 L N -0.813 120.512 121.223 0.169 0.000 2.472 172 L HA 0.241 4.582 4.340 0.001 0.000 0.256 172 L C 1.450 178.408 176.870 0.148 0.000 1.111 172 L CA -0.024 54.919 54.840 0.172 0.000 0.800 172 L CB 1.352 43.476 42.059 0.108 0.000 1.286 172 L HN 0.678 nan 8.230 nan 0.000 0.479 173 K N -0.793 119.669 120.400 0.104 0.000 9.641 173 K HA -0.455 3.866 4.320 0.001 0.000 0.509 173 K C 1.483 178.151 176.600 0.113 0.000 0.371 173 K CA 2.206 58.539 56.287 0.077 0.000 1.955 173 K CB -1.679 30.851 32.500 0.049 0.000 0.718 173 K HN 0.575 nan 8.250 nan 0.000 1.078 174 Y N 2.471 122.785 120.300 0.022 0.000 2.133 174 Y HA -0.321 4.230 4.550 0.001 0.000 0.279 174 Y C 1.834 177.750 175.900 0.026 0.000 1.209 174 Y CA 3.140 61.251 58.100 0.017 0.000 1.152 174 Y CB -0.114 38.355 38.460 0.016 0.000 0.961 174 Y HN 0.708 nan 8.280 nan 0.000 0.512 175 K N -0.028 120.566 120.400 0.324 0.000 2.307 175 K HA 0.856 5.176 4.320 0.001 0.000 0.239 175 K C -0.564 176.156 176.600 0.201 0.000 1.083 175 K CA -0.119 56.331 56.287 0.272 0.000 0.913 175 K CB 0.119 32.853 32.500 0.390 0.000 1.322 175 K HN 0.266 nan 8.250 nan 0.000 0.514 176 E N -1.810 118.512 120.200 0.203 0.000 2.416 176 E HA 0.692 5.043 4.350 0.001 0.000 0.273 176 E C 1.336 177.986 176.600 0.084 0.000 0.935 176 E CA -0.049 56.413 56.400 0.102 0.000 0.784 176 E CB 0.384 30.120 29.700 0.061 0.000 1.301 176 E HN 1.902 nan 8.360 nan 0.000 0.454 177 I N 0.041 120.613 120.570 0.002 0.000 2.113 177 I HA -0.255 3.916 4.170 0.001 0.000 0.242 177 I C 2.275 178.404 176.117 0.019 0.000 1.057 177 I CA 4.056 65.334 61.300 -0.037 0.000 1.314 177 I CB -2.118 35.855 38.000 -0.045 0.000 1.022 177 I HN 1.061 nan 8.210 nan 0.000 0.408 178 N N 0.522 119.247 118.700 0.043 0.000 2.220 178 N HA 0.131 4.872 4.740 0.001 0.000 0.182 178 N C 1.523 177.091 175.510 0.096 0.000 1.023 178 N CA 1.293 54.379 53.050 0.061 0.000 0.856 178 N CB -1.175 37.336 38.487 0.039 0.000 0.997 178 N HN 1.093 nan 8.380 nan 0.000 0.429 179 D N -0.592 119.865 120.400 0.095 0.000 2.541 179 D HA 0.486 5.126 4.640 0.001 0.000 0.231 179 D C -0.915 175.486 176.300 0.169 0.000 1.163 179 D CA -0.184 53.868 54.000 0.088 0.000 1.077 179 D CB -1.240 39.598 40.800 0.063 0.000 1.110 179 D HN 0.496 nan 8.370 nan 0.000 0.499 180 F N 1.275 121.200 119.950 -0.041 0.000 2.839 180 F HA 0.287 4.815 4.527 0.001 0.000 0.344 180 F C -1.089 174.671 175.800 -0.066 0.000 1.242 180 F CA -1.015 56.928 58.000 -0.095 0.000 1.091 180 F CB 1.831 40.747 39.000 -0.140 0.000 1.374 180 F HN 0.197 nan 8.300 nan 0.000 0.553 181 D N 2.735 123.019 120.400 -0.194 0.000 2.511 181 D HA 0.164 4.805 4.640 0.001 0.000 0.276 181 D C 1.198 177.544 176.300 0.077 0.000 1.220 181 D CA -0.278 53.700 54.000 -0.038 0.000 1.077 181 D CB 0.493 41.245 40.800 -0.081 0.000 1.126 181 D HN 0.572 nan 8.370 nan 0.000 0.583 182 E N -0.141 120.154 120.200 0.159 0.000 2.230 182 E HA -0.118 4.232 4.350 0.001 0.000 0.192 182 E C 1.335 178.061 176.600 0.210 0.000 0.987 182 E CA 0.795 57.376 56.400 0.301 0.000 0.841 182 E CB -0.392 29.391 29.700 0.139 0.000 0.783 182 E HN 0.316 nan 8.360 nan 0.000 0.481 183 S N 0.997 116.716 115.700 0.031 0.000 2.453 183 S HA -0.105 4.366 4.470 0.001 0.000 0.231 183 S C 1.227 175.745 174.600 -0.137 0.000 1.005 183 S CA 1.004 59.184 58.200 -0.034 0.000 0.949 183 S CB -0.193 62.969 63.200 -0.063 0.000 0.774 183 S HN 0.074 nan 8.310 nan 0.000 0.510 184 D N 1.117 121.321 120.400 -0.328 0.000 2.182 184 D HA -0.074 4.567 4.640 0.001 0.000 0.201 184 D C 1.315 177.361 176.300 -0.423 0.000 0.986 184 D CA 1.397 54.985 54.000 -0.686 0.000 0.847 184 D CB -0.345 39.422 40.800 -1.721 0.000 0.942 184 D HN 0.649 nan 8.370 nan 0.000 0.467 185 Y N 0.681 120.986 120.300 0.008 0.000 2.314 185 Y HA 0.101 4.652 4.550 0.001 0.000 0.294 185 Y C 2.192 178.103 175.900 0.018 0.000 1.119 185 Y CA 0.374 58.523 58.100 0.081 0.000 1.179 185 Y CB -0.318 38.188 38.460 0.076 0.000 1.025 185 Y HN -0.068 nan 8.280 nan 0.000 0.541 186 E N 0.575 120.864 120.200 0.148 0.000 2.130 186 E HA -0.266 4.085 4.350 0.001 0.000 0.196 186 E C 1.368 177.979 176.600 0.018 0.000 0.998 186 E CA 1.671 58.110 56.400 0.065 0.000 0.806 186 E CB -0.204 29.517 29.700 0.035 0.000 0.738 186 E HN 0.480 nan 8.360 nan 0.000 0.459 187 D N 0.470 120.852 120.400 -0.031 0.000 2.095 187 D HA -0.170 4.470 4.640 0.001 0.000 0.192 187 D C 1.921 178.198 176.300 -0.038 0.000 0.990 187 D CA 1.164 55.120 54.000 -0.073 0.000 0.836 187 D CB -0.138 40.563 40.800 -0.166 0.000 0.979 187 D HN -0.009 nan 8.370 nan 0.000 0.447 188 L N 0.150 121.371 121.223 -0.004 0.000 1.987 188 L HA -0.313 4.028 4.340 0.001 0.000 0.230 188 L C 2.302 179.191 176.870 0.031 0.000 1.089 188 L CA 2.205 57.073 54.840 0.047 0.000 0.802 188 L CB -0.785 41.392 42.059 0.195 0.000 0.905 188 L HN 0.234 nan 8.230 nan 0.000 0.441 189 D N -0.519 119.919 120.400 0.063 0.000 2.106 189 D HA -0.228 4.413 4.640 0.001 0.000 0.191 189 D C 2.136 178.440 176.300 0.005 0.000 0.997 189 D CA 1.740 55.762 54.000 0.037 0.000 0.834 189 D CB 0.055 40.886 40.800 0.051 0.000 0.956 189 D HN 0.168 nan 8.370 nan 0.000 0.448 190 K N 0.053 120.454 120.400 0.002 0.000 2.097 190 K HA -0.058 4.263 4.320 0.001 0.000 0.206 190 K C 0.972 177.561 176.600 -0.018 0.000 1.049 190 K CA 0.442 56.725 56.287 -0.007 0.000 0.933 190 K CB -0.101 32.394 32.500 -0.009 0.000 0.717 190 K HN 0.226 nan 8.250 nan 0.000 0.442 194 K N 1.581 121.979 120.400 -0.003 0.000 2.066 194 K HA -0.269 4.052 4.320 0.001 0.000 0.221 194 K C 1.645 178.253 176.600 0.013 0.000 1.056 194 K CA 2.444 58.734 56.287 0.005 0.000 0.950 194 K CB -0.562 31.936 32.500 -0.004 0.000 0.726 194 K HN 0.491 nan 8.250 nan 0.000 0.456 195 V N 0.943 120.853 119.914 -0.008 0.000 2.237 195 V HA -0.302 3.819 4.120 0.001 0.000 0.245 195 V C 2.435 178.549 176.094 0.033 0.000 1.046 195 V CA 2.054 64.348 62.300 -0.010 0.000 1.007 195 V CB -0.977 30.803 31.823 -0.072 0.000 0.638 195 V HN 0.458 nan 8.190 nan 0.000 0.445 196 A N 0.450 123.275 122.820 0.008 0.000 1.894 196 A HA -0.154 4.166 4.320 0.001 0.000 0.220 196 A C 1.781 179.438 177.584 0.121 0.000 1.237 196 A CA 1.982 54.054 52.037 0.059 0.000 0.660 196 A CB -1.628 17.387 19.000 0.026 0.000 0.835 196 A HN 0.691 nan 8.150 nan 0.000 0.461 200 L N 1.642 122.897 121.223 0.053 0.000 2.042 200 L HA -0.230 4.110 4.340 0.001 0.000 0.210 200 L C 2.252 179.052 176.870 -0.118 0.000 1.076 200 L CA 2.271 57.066 54.840 -0.076 0.000 0.749 200 L CB -0.490 41.603 42.059 0.058 0.000 0.893 200 L HN 0.208 nan 8.230 nan 0.000 0.432 201 K N 0.161 120.529 120.400 -0.053 0.000 2.288 201 K HA -0.217 4.103 4.320 0.001 0.000 0.201 201 K C 1.856 178.403 176.600 -0.088 0.000 1.048 201 K CA 0.951 57.212 56.287 -0.043 0.000 0.956 201 K CB 0.167 32.663 32.500 -0.007 0.000 0.746 201 K HN 0.078 nan 8.250 nan 0.000 0.461 202 E N 0.532 120.638 120.200 -0.158 0.000 2.478 202 E HA -0.088 4.262 4.350 0.001 0.000 0.198 202 E C 0.850 177.295 176.600 -0.259 0.000 1.046 202 E CA 0.930 57.213 56.400 -0.195 0.000 0.870 202 E CB 0.138 29.709 29.700 -0.214 0.000 0.818 202 E HN 0.553 nan 8.360 nan 0.000 0.527 203 I N -1.133 119.259 120.570 -0.297 0.000 4.541 203 I HA 0.055 4.225 4.170 0.001 0.000 0.337 203 I C 1.617 177.718 176.117 -0.026 0.000 1.338 203 I CA -0.099 61.063 61.300 -0.230 0.000 1.244 203 I CB -0.099 37.638 38.000 -0.438 0.000 1.417 203 I HN -0.031 nan 8.210 nan 0.000 0.501 204 Q N 1.783 121.588 119.800 0.008 0.000 2.376 204 Q HA -0.048 4.293 4.340 0.001 0.000 0.211 204 Q C 0.042 176.102 176.000 0.100 0.000 0.986 204 Q CA 1.511 57.391 55.803 0.127 0.000 0.886 204 Q CB -0.445 28.332 28.738 0.066 0.000 0.927 204 Q HN 0.510 nan 8.270 nan 0.000 0.457 205 T N 0.000 114.586 114.554 0.054 0.000 3.816 205 T HA 0.000 4.351 4.350 0.001 0.000 0.228 205 T CA 0.000 62.120 62.100 0.033 0.000 1.349 205 T CB 0.000 68.889 68.868 0.035 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658