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 2vic_1_A DATA FIRST_RESID 5 DATA SEQUENCE VLYKSNHNVV YSCKYHIVWC PKYRRKVLVG AVEMRLKEII QEVAKELRVE DATA SEQUENCE IIEMQTDKDH IHILADIDPS FGVMKFIKTA KGRSSRILRQ EFNHLKTKLP DATA SEQUENCE TLWTNSCFIS TVGGAPLNVV KQYIENQQNS NRPKQKEKWK SYVDNLQTKA DATA SEQUENCE L 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.882 176.094 -0.354 0.000 1.182 5 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 5 V CB 0.000 31.676 31.823 -0.244 0.000 1.184 6 L N 6.891 127.886 121.223 -0.380 0.000 2.317 6 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 6 L C -1.136 175.444 176.870 -0.484 0.000 1.024 6 L CA -0.607 54.040 54.840 -0.321 0.000 0.810 6 L CB 1.861 43.819 42.059 -0.168 0.000 1.240 6 L HN 0.627 nan 8.230 nan 0.000 0.427 7 Y N 1.733 121.953 120.300 -0.132 0.000 2.420 7 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 7 Y C 0.150 175.892 175.900 -0.265 0.000 1.094 7 Y CA -0.671 57.307 58.100 -0.204 0.000 1.126 7 Y CB 1.714 40.080 38.460 -0.156 0.000 1.217 7 Y HN 0.460 nan 8.280 nan 0.000 0.462 8 K N 0.678 120.883 120.400 -0.326 0.000 2.279 8 K HA 0.846 5.166 4.320 -0.000 0.000 0.238 8 K C -1.059 175.311 176.600 -0.383 0.000 1.084 8 K CA -1.125 54.933 56.287 -0.381 0.000 0.885 8 K CB 2.035 34.221 32.500 -0.524 0.000 1.319 8 K HN 0.677 nan 8.250 nan 0.000 0.494 9 S N 0.011 115.621 115.700 -0.151 0.000 2.543 9 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 9 S C -0.974 173.719 174.600 0.156 0.000 1.149 9 S CA -1.052 57.198 58.200 0.084 0.000 0.866 9 S CB 1.073 64.293 63.200 0.032 0.000 1.111 9 S HN 0.746 nan 8.310 nan 0.000 0.457 10 N N 0.523 119.349 118.700 0.211 0.000 2.694 10 N HA 0.359 5.099 4.740 -0.000 0.000 0.303 10 N C 0.697 176.184 175.510 -0.037 0.000 1.364 10 N CA -0.485 52.592 53.050 0.046 0.000 0.862 10 N CB -0.703 37.830 38.487 0.076 0.000 1.107 10 N HN 0.705 nan 8.380 nan 0.000 0.512 11 H N -1.239 117.874 119.070 0.070 0.000 2.502 11 H HA 0.185 4.741 4.556 -0.000 0.000 0.283 11 H C 0.164 175.520 175.328 0.048 0.000 1.015 11 H CA 0.799 56.877 56.048 0.050 0.000 1.298 11 H CB 0.118 29.902 29.762 0.038 0.000 1.411 11 H HN 0.503 nan 8.280 nan 0.000 0.556 12 N N -0.021 118.775 118.700 0.161 0.000 2.145 12 N HA 0.079 4.819 4.740 -0.000 0.000 0.219 12 N C -0.363 175.204 175.510 0.094 0.000 1.266 12 N CA 0.209 53.325 53.050 0.110 0.000 0.902 12 N CB 2.357 40.900 38.487 0.094 0.000 1.078 12 N HN -0.084 nan 8.380 nan 0.000 0.513 13 V N 1.571 121.558 119.914 0.121 0.000 2.656 13 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 13 V C -0.126 176.104 176.094 0.227 0.000 1.051 13 V CA -0.795 61.593 62.300 0.147 0.000 0.893 13 V CB 2.881 34.781 31.823 0.128 0.000 0.999 13 V HN -0.277 nan 8.190 nan 0.000 0.426 14 V N 5.551 125.565 119.914 0.167 0.000 2.427 14 V HA 0.657 4.777 4.120 -0.000 0.000 0.286 14 V C -0.670 175.559 176.094 0.226 0.000 1.034 14 V CA -0.284 62.085 62.300 0.114 0.000 0.893 14 V CB 1.096 32.907 31.823 -0.021 0.000 0.982 14 V HN 0.937 nan 8.190 nan 0.000 0.452 15 Y N 2.010 122.380 120.300 0.117 0.000 2.689 15 Y HA 0.780 5.330 4.550 0.000 0.000 0.333 15 Y C -0.704 175.327 175.900 0.218 0.000 1.208 15 Y CA -1.128 57.067 58.100 0.158 0.000 1.055 15 Y CB 1.909 40.429 38.460 0.100 0.000 1.304 15 Y HN 0.391 nan 8.280 nan 0.000 0.455 16 S N 1.235 117.112 115.700 0.295 0.000 2.673 16 S HA 0.591 5.061 4.470 -0.000 0.000 0.256 16 S C -2.045 172.656 174.600 0.169 0.000 1.141 16 S CA -0.415 57.843 58.200 0.097 0.000 1.109 16 S CB 0.077 63.235 63.200 -0.071 0.000 1.101 16 S HN 0.852 nan 8.310 nan 0.000 0.471 17 C N 5.159 124.600 119.300 0.235 0.000 2.437 17 C HA 0.581 5.041 4.460 -0.000 0.000 0.307 17 C C -0.328 174.656 174.990 -0.009 0.000 1.093 17 C CA -0.964 58.102 59.018 0.079 0.000 1.463 17 C CB -0.314 27.578 27.740 0.254 0.000 1.926 17 C HN 0.762 nan 8.230 nan 0.000 0.420 18 K N 2.053 122.332 120.400 -0.201 0.000 2.159 18 K HA 0.721 5.041 4.320 -0.000 0.000 0.266 18 K C -1.151 175.269 176.600 -0.300 0.000 0.975 18 K CA -0.117 56.105 56.287 -0.107 0.000 0.865 18 K CB 0.943 33.404 32.500 -0.065 0.000 1.087 18 K HN 0.536 nan 8.250 nan 0.000 0.446 19 Y N 0.232 120.576 120.300 0.073 0.000 2.442 19 Y HA 0.248 4.798 4.550 -0.000 0.000 0.344 19 Y C -0.356 175.646 175.900 0.171 0.000 0.976 19 Y CA -0.815 57.342 58.100 0.096 0.000 1.040 19 Y CB 1.774 40.283 38.460 0.081 0.000 1.228 19 Y HN 0.556 nan 8.280 nan 0.000 0.451 20 H N 4.748 123.947 119.070 0.215 0.000 2.690 20 H HA 0.518 5.074 4.556 -0.000 0.000 0.289 20 H C -1.130 174.356 175.328 0.263 0.000 1.089 20 H CA -0.349 55.834 56.048 0.224 0.000 1.299 20 H CB 0.348 30.249 29.762 0.232 0.000 1.405 20 H HN 0.652 nan 8.280 nan 0.000 0.463 21 I N 6.008 126.653 120.570 0.125 0.000 2.412 21 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 21 I C -0.555 175.524 176.117 -0.064 0.000 0.987 21 I CA -0.877 60.475 61.300 0.088 0.000 1.180 21 I CB 1.841 39.978 38.000 0.229 0.000 1.340 21 I HN 0.283 nan 8.210 nan 0.000 0.455 22 V N 5.108 125.023 119.914 0.002 0.000 2.841 22 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 22 V C -1.423 174.701 176.094 0.050 0.000 1.090 22 V CA -0.543 61.645 62.300 -0.187 0.000 0.930 22 V CB 1.912 33.538 31.823 -0.329 0.000 1.014 22 V HN 0.888 nan 8.190 nan 0.000 0.425 23 W N 3.456 124.653 121.300 -0.172 0.000 3.213 23 W HA 0.811 5.471 4.660 -0.000 0.000 0.318 23 W C -1.425 175.006 176.519 -0.146 0.000 1.248 23 W CA -1.100 56.141 57.345 -0.174 0.000 1.187 23 W CB 0.595 29.874 29.460 -0.303 0.000 1.403 23 W HN 0.593 nan 8.180 nan 0.000 0.556 24 C N 3.103 122.553 119.300 0.251 0.000 2.595 24 C HA 0.787 5.247 4.460 -0.000 0.000 0.338 24 C C -1.709 173.570 174.990 0.481 0.000 1.219 24 C CA -1.493 57.622 59.018 0.161 0.000 1.811 24 C CB 2.010 29.674 27.740 -0.125 0.000 2.313 24 C HN 0.500 nan 8.230 nan 0.000 0.499 25 P HA 0.164 nan 4.420 nan 0.000 0.275 25 P C -0.979 176.373 177.300 0.087 0.000 1.266 25 P CA -0.268 62.997 63.100 0.275 0.000 0.793 25 P CB 0.544 32.241 31.700 -0.006 0.000 1.074 26 K N 0.341 120.702 120.400 -0.065 0.000 2.485 26 K HA -0.060 4.260 4.320 -0.000 0.000 0.277 26 K C -0.139 176.385 176.600 -0.127 0.000 0.990 26 K CA 0.476 56.621 56.287 -0.237 0.000 0.994 26 K CB -1.305 30.912 32.500 -0.470 0.000 0.906 26 K HN 0.450 nan 8.250 nan 0.000 0.488 27 Y N 1.789 122.094 120.300 0.008 0.000 3.978 27 Y HA -0.386 4.164 4.550 -0.000 0.000 0.219 27 Y C 0.380 176.277 175.900 -0.004 0.000 1.153 27 Y CA 0.856 58.957 58.100 0.002 0.000 1.718 27 Y CB -1.815 36.642 38.460 -0.006 0.000 1.541 27 Y HN 0.773 nan 8.280 nan 0.000 0.640 28 R N -1.374 119.183 120.500 0.094 0.000 3.722 28 R HA -0.230 4.110 4.340 -0.000 0.000 0.284 28 R C -0.102 176.223 176.300 0.042 0.000 1.165 28 R CA 0.952 57.070 56.100 0.030 0.000 0.779 28 R CB -0.914 29.394 30.300 0.013 0.000 1.179 28 R HN 0.269 nan 8.270 nan 0.000 0.491 29 R N 1.813 122.357 120.500 0.073 0.000 2.538 29 R HA -0.013 4.327 4.340 -0.000 0.000 0.282 29 R C 0.578 176.893 176.300 0.024 0.000 1.009 29 R CA 0.405 56.540 56.100 0.058 0.000 1.063 29 R CB 0.212 30.552 30.300 0.068 0.000 0.945 29 R HN 0.215 nan 8.270 nan 0.000 0.414 30 K N 2.711 123.127 120.400 0.027 0.000 2.449 30 K HA 0.043 4.363 4.320 -0.000 0.000 0.237 30 K C 1.286 177.897 176.600 0.019 0.000 1.265 30 K CA -0.057 56.244 56.287 0.024 0.000 1.193 30 K CB -0.068 32.450 32.500 0.031 0.000 1.515 30 K HN 0.430 nan 8.250 nan 0.000 0.259 31 V N -2.070 117.845 119.914 0.002 0.000 3.471 31 V HA 0.062 4.182 4.120 -0.000 0.000 0.258 31 V C 0.806 176.878 176.094 -0.036 0.000 1.192 31 V CA 0.108 62.401 62.300 -0.013 0.000 1.116 31 V CB -0.396 31.386 31.823 -0.068 0.000 0.792 31 V HN 0.381 nan 8.190 nan 0.000 0.459 32 L N 4.167 125.383 121.223 -0.012 0.000 2.388 32 L HA 0.413 4.753 4.340 -0.000 0.000 0.252 32 L C -0.142 176.729 176.870 0.001 0.000 1.357 32 L CA 0.052 54.893 54.840 0.002 0.000 1.214 32 L CB -0.441 41.653 42.059 0.058 0.000 1.392 32 L HN 0.441 nan 8.230 nan 0.000 0.432 33 V N -1.941 117.958 119.914 -0.025 0.000 3.159 33 V HA 0.968 5.088 4.120 -0.000 0.000 0.308 33 V C 0.681 176.756 176.094 -0.031 0.000 1.190 33 V CA -0.096 62.197 62.300 -0.013 0.000 1.037 33 V CB 1.203 33.026 31.823 -0.001 0.000 1.060 33 V HN 0.595 nan 8.190 nan 0.000 0.437 34 G N 1.509 110.305 108.800 -0.007 0.000 2.627 34 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.312 34 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.312 34 G C 1.226 176.129 174.900 0.006 0.000 1.299 34 G CA 1.811 46.914 45.100 0.005 0.000 0.989 34 G HN 2.409 nan 8.290 nan 0.000 0.547 35 A N -1.436 121.408 122.820 0.041 0.000 1.978 35 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 35 A C 2.764 180.333 177.584 -0.026 0.000 1.170 35 A CA 3.307 55.410 52.037 0.109 0.000 0.636 35 A CB -0.589 18.593 19.000 0.303 0.000 0.810 35 A HN 1.401 nan 8.150 nan 0.000 0.448 36 V N 0.039 119.742 119.914 -0.352 0.000 2.295 36 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 36 V C 2.535 178.517 176.094 -0.186 0.000 1.049 36 V CA 2.341 64.283 62.300 -0.597 0.000 1.024 36 V CB -0.780 30.679 31.823 -0.607 0.000 0.648 36 V HN 0.829 nan 8.190 nan 0.000 0.447 37 E N 0.721 120.867 120.200 -0.091 0.000 2.038 37 E HA -0.325 4.025 4.350 -0.000 0.000 0.195 37 E C 2.232 178.848 176.600 0.028 0.000 1.000 37 E CA 2.267 58.662 56.400 -0.008 0.000 0.803 37 E CB -0.232 29.470 29.700 0.003 0.000 0.750 37 E HN 0.683 nan 8.360 nan 0.000 0.448 38 M N -0.075 119.546 119.600 0.035 0.000 2.175 38 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 38 M C 2.031 178.384 176.300 0.087 0.000 1.063 38 M CA 1.403 56.740 55.300 0.061 0.000 1.119 38 M CB -0.099 32.540 32.600 0.065 0.000 1.377 38 M HN -0.126 nan 8.290 nan 0.000 0.415 39 R N 0.793 121.359 120.500 0.110 0.000 2.066 39 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 39 R C 2.337 178.723 176.300 0.142 0.000 1.131 39 R CA 1.455 57.649 56.100 0.157 0.000 0.955 39 R CB -1.547 28.915 30.300 0.271 0.000 0.851 39 R HN 0.505 nan 8.270 nan 0.000 0.432 40 L N 1.915 123.213 121.223 0.125 0.000 1.990 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 40 L C 1.904 178.862 176.870 0.146 0.000 1.072 40 L CA 1.978 56.915 54.840 0.162 0.000 0.755 40 L CB -0.476 41.687 42.059 0.173 0.000 0.889 40 L HN 0.037 nan 8.230 nan 0.000 0.432 41 K N -0.537 119.927 120.400 0.107 0.000 2.103 41 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 41 K C 1.931 178.592 176.600 0.103 0.000 1.048 41 K CA 1.889 58.232 56.287 0.092 0.000 0.930 41 K CB -0.235 32.306 32.500 0.069 0.000 0.716 41 K HN 0.519 nan 8.250 nan 0.000 0.444 42 E N 0.680 120.941 120.200 0.102 0.000 2.110 42 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 42 E C 2.027 178.693 176.600 0.109 0.000 0.988 42 E CA 0.997 57.455 56.400 0.098 0.000 0.804 42 E CB -0.127 29.628 29.700 0.093 0.000 0.745 42 E HN 0.283 nan 8.360 nan 0.000 0.458 43 I N 1.031 121.677 120.570 0.126 0.000 2.252 43 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 43 I C 2.137 178.340 176.117 0.142 0.000 1.102 43 I CA 0.601 61.980 61.300 0.132 0.000 1.385 43 I CB -0.131 37.960 38.000 0.151 0.000 1.064 43 I HN 0.127 nan 8.210 nan 0.000 0.414 44 I N 0.391 121.056 120.570 0.159 0.000 2.286 44 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 44 I C 2.576 178.817 176.117 0.206 0.000 1.115 44 I CA 1.498 62.911 61.300 0.189 0.000 1.392 44 I CB -1.364 36.748 38.000 0.187 0.000 1.065 44 I HN 0.366 nan 8.210 nan 0.000 0.418 45 Q N 0.841 120.733 119.800 0.153 0.000 2.084 45 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 45 Q C 2.095 178.166 176.000 0.119 0.000 0.978 45 Q CA 1.769 57.649 55.803 0.128 0.000 0.844 45 Q CB -0.252 28.543 28.738 0.093 0.000 0.898 45 Q HN 0.739 nan 8.270 nan 0.000 0.426 46 E N -0.043 120.224 120.200 0.111 0.000 2.106 46 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 46 E C 2.055 178.723 176.600 0.112 0.000 0.984 46 E CA 1.217 57.674 56.400 0.095 0.000 0.806 46 E CB -0.336 29.414 29.700 0.082 0.000 0.750 46 E HN 0.016 nan 8.360 nan 0.000 0.458 47 V N 1.820 121.822 119.914 0.147 0.000 2.343 47 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 47 V C 2.615 178.854 176.094 0.242 0.000 1.051 47 V CA 1.897 64.303 62.300 0.176 0.000 1.036 47 V CB -0.656 31.267 31.823 0.165 0.000 0.654 47 V HN 0.498 nan 8.190 nan 0.000 0.451 48 A N -0.313 122.685 122.820 0.296 0.000 1.902 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 48 A C 2.214 179.840 177.584 0.070 0.000 1.181 48 A CA 2.192 54.358 52.037 0.214 0.000 0.623 48 A CB -0.480 18.613 19.000 0.155 0.000 0.818 48 A HN 0.451 nan 8.150 nan 0.000 0.443 49 K N 0.590 121.032 120.400 0.070 0.000 2.009 49 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 49 K C 1.991 178.600 176.600 0.015 0.000 1.049 49 K CA 2.106 58.412 56.287 0.031 0.000 0.929 49 K CB -0.305 32.219 32.500 0.040 0.000 0.714 49 K HN 0.784 nan 8.250 nan 0.000 0.440 50 E N -0.209 120.012 120.200 0.036 0.000 2.208 50 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 50 E C 1.303 177.894 176.600 -0.015 0.000 0.988 50 E CA 0.804 57.215 56.400 0.019 0.000 0.828 50 E CB -0.184 29.540 29.700 0.040 0.000 0.763 50 E HN 0.255 nan 8.360 nan 0.000 0.478 51 L N 0.893 122.114 121.223 -0.003 0.000 2.629 51 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 51 L C 0.116 176.821 176.870 -0.275 0.000 1.151 51 L CA -0.170 54.602 54.840 -0.113 0.000 0.924 51 L CB -0.329 41.791 42.059 0.103 0.000 1.137 51 L HN 0.103 nan 8.230 nan 0.000 0.457 52 R N -1.183 119.218 120.500 -0.165 0.000 3.516 52 R HA -0.145 4.195 4.340 -0.000 0.000 0.271 52 R C -0.414 175.789 176.300 -0.161 0.000 1.098 52 R CA 0.071 56.075 56.100 -0.159 0.000 0.732 52 R CB -2.443 27.739 30.300 -0.196 0.000 1.152 52 R HN 0.112 nan 8.270 nan 0.000 0.455 53 V N 0.690 120.506 119.914 -0.163 0.000 2.532 53 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 53 V C 0.588 176.588 176.094 -0.156 0.000 1.041 53 V CA -0.501 61.662 62.300 -0.228 0.000 0.926 53 V CB 1.857 33.365 31.823 -0.526 0.000 0.992 53 V HN 0.181 nan 8.190 nan 0.000 0.457 54 E N 4.122 124.249 120.200 -0.121 0.000 2.092 54 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 54 E C -0.861 175.705 176.600 -0.057 0.000 0.919 54 E CA -0.699 55.661 56.400 -0.066 0.000 0.760 54 E CB 0.850 30.528 29.700 -0.037 0.000 1.106 54 E HN 0.480 nan 8.360 nan 0.000 0.408 55 I N 7.393 127.945 120.570 -0.029 0.000 2.311 55 I HA 0.013 4.183 4.170 -0.000 0.000 0.297 55 I C 1.242 177.370 176.117 0.018 0.000 1.131 55 I CA 0.387 61.694 61.300 0.012 0.000 1.289 55 I CB -0.156 37.875 38.000 0.052 0.000 1.446 55 I HN 0.774 nan 8.210 nan 0.000 0.524 56 I N 3.401 123.984 120.570 0.020 0.000 2.353 56 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 56 I C 0.762 176.890 176.117 0.019 0.000 1.119 56 I CA 1.109 62.417 61.300 0.013 0.000 1.417 56 I CB 0.063 38.069 38.000 0.010 0.000 1.078 56 I HN 0.539 nan 8.210 nan 0.000 0.421 57 E N 0.384 120.607 120.200 0.038 0.000 2.380 57 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 57 E C -1.229 175.410 176.600 0.064 0.000 0.999 57 E CA -0.557 55.864 56.400 0.036 0.000 0.800 57 E CB 1.711 31.422 29.700 0.017 0.000 1.228 57 E HN 0.077 nan 8.360 nan 0.000 0.436 58 M N 3.298 122.931 119.600 0.056 0.000 2.274 58 M HA 0.457 4.937 4.480 -0.000 0.000 0.272 58 M C -2.058 174.271 176.300 0.048 0.000 1.053 58 M CA -0.363 54.976 55.300 0.065 0.000 0.978 58 M CB 1.553 34.191 32.600 0.064 0.000 1.836 58 M HN 0.381 nan 8.290 nan 0.000 0.484 59 Q N 2.286 122.123 119.800 0.062 0.000 2.421 59 Q HA 0.613 4.953 4.340 -0.000 0.000 0.280 59 Q C -1.340 174.705 176.000 0.075 0.000 1.085 59 Q CA -0.563 55.269 55.803 0.048 0.000 0.807 59 Q CB 2.854 31.601 28.738 0.015 0.000 1.405 59 Q HN 0.780 nan 8.270 nan 0.000 0.419 60 T N 1.240 115.829 114.554 0.058 0.000 2.855 60 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 60 T C -0.387 174.368 174.700 0.092 0.000 1.007 60 T CA -0.386 61.755 62.100 0.069 0.000 1.009 60 T CB 1.559 70.452 68.868 0.041 0.000 0.983 60 T HN 0.483 nan 8.240 nan 0.000 0.455 61 D N 0.430 120.914 120.400 0.139 0.000 2.538 61 D HA 0.418 5.058 4.640 -0.000 0.000 0.262 61 D C 0.989 177.362 176.300 0.121 0.000 1.186 61 D CA -0.448 53.637 54.000 0.142 0.000 1.090 61 D CB 0.879 41.812 40.800 0.222 0.000 1.187 61 D HN 0.314 nan 8.370 nan 0.000 0.614 62 K N -0.963 119.514 120.400 0.129 0.000 2.354 62 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 62 K C -0.302 176.332 176.600 0.057 0.000 1.038 62 K CA 0.396 56.729 56.287 0.077 0.000 1.052 62 K CB 0.502 33.038 32.500 0.060 0.000 0.861 62 K HN 0.378 nan 8.250 nan 0.000 0.535 63 D N -0.718 119.718 120.400 0.059 0.000 2.760 63 D HA 0.096 4.736 4.640 -0.000 0.000 0.314 63 D C -0.642 175.419 176.300 -0.397 0.000 1.464 63 D CA -0.333 53.607 54.000 -0.101 0.000 0.797 63 D CB -0.289 40.437 40.800 -0.124 0.000 1.149 63 D HN 0.036 nan 8.370 nan 0.000 0.455 64 H N -0.320 118.762 119.070 0.021 0.000 3.046 64 H HA 0.588 5.144 4.556 -0.000 0.000 0.363 64 H C -1.370 173.870 175.328 -0.147 0.000 1.203 64 H CA -0.701 55.297 56.048 -0.083 0.000 1.169 64 H CB 2.599 32.316 29.762 -0.075 0.000 1.851 64 H HN 0.056 nan 8.280 nan 0.000 0.546 65 I N 2.245 122.656 120.570 -0.266 0.000 2.534 65 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 65 I C -1.147 174.705 176.117 -0.441 0.000 1.077 65 I CA -0.440 60.646 61.300 -0.356 0.000 1.051 65 I CB 0.849 38.469 38.000 -0.633 0.000 1.234 65 I HN 0.649 nan 8.210 nan 0.000 0.425 66 H N 7.915 126.889 119.070 -0.160 0.000 2.459 66 H HA 0.590 5.146 4.556 -0.000 0.000 0.332 66 H C -0.862 174.457 175.328 -0.015 0.000 1.094 66 H CA -0.464 55.560 56.048 -0.040 0.000 1.224 66 H CB 2.216 32.050 29.762 0.119 0.000 1.449 66 H HN 0.447 nan 8.280 nan 0.000 0.484 67 I N 3.715 124.378 120.570 0.155 0.000 2.619 67 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 67 I C -1.054 175.228 176.117 0.274 0.000 1.100 67 I CA -0.860 60.541 61.300 0.168 0.000 1.043 67 I CB 2.801 40.883 38.000 0.136 0.000 1.239 67 I HN 0.192 nan 8.210 nan 0.000 0.420 68 L N 6.369 127.721 121.223 0.214 0.000 2.345 68 L HA 0.842 5.182 4.340 -0.000 0.000 0.274 68 L C -0.505 176.443 176.870 0.130 0.000 0.999 68 L CA -0.045 54.912 54.840 0.195 0.000 0.849 68 L CB 1.009 43.139 42.059 0.118 0.000 1.220 68 L HN 0.704 nan 8.230 nan 0.000 0.422 69 A N 3.529 126.436 122.820 0.146 0.000 2.384 69 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 69 A C -1.307 176.339 177.584 0.104 0.000 1.113 69 A CA -0.658 51.412 52.037 0.055 0.000 0.779 69 A CB 1.199 20.145 19.000 -0.090 0.000 1.307 69 A HN 0.649 nan 8.150 nan 0.000 0.436 70 D N 1.553 121.981 120.400 0.045 0.000 2.381 70 D HA 0.563 5.203 4.640 -0.000 0.000 0.235 70 D C -1.167 175.197 176.300 0.107 0.000 1.068 70 D CA 0.025 54.091 54.000 0.110 0.000 0.832 70 D CB 0.706 41.543 40.800 0.063 0.000 1.101 70 D HN 0.408 nan 8.370 nan 0.000 0.515 71 I N 2.320 123.022 120.570 0.221 0.000 2.545 71 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 71 I C 0.280 176.479 176.117 0.138 0.000 1.040 71 I CA -1.007 60.371 61.300 0.130 0.000 1.068 71 I CB 2.188 40.213 38.000 0.042 0.000 1.251 71 I HN 0.282 nan 8.210 nan 0.000 0.424 72 D N 8.313 128.711 120.400 -0.003 0.000 2.472 72 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 72 D C -1.461 174.694 176.300 -0.242 0.000 1.174 72 D CA -1.183 52.580 54.000 -0.395 0.000 0.883 72 D CB 1.468 42.162 40.800 -0.178 0.000 1.149 72 D HN 0.282 nan 8.370 nan 0.000 0.488 73 P HA -0.138 nan 4.420 nan 0.000 0.219 73 P C 1.286 178.542 177.300 -0.073 0.000 1.146 73 P CA 0.690 63.724 63.100 -0.110 0.000 0.808 73 P CB 0.336 31.977 31.700 -0.098 0.000 0.779 74 S N -1.995 113.644 115.700 -0.101 0.000 2.470 74 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 74 S C 1.598 176.215 174.600 0.028 0.000 1.006 74 S CA -0.063 58.121 58.200 -0.027 0.000 0.934 74 S CB -0.910 62.282 63.200 -0.013 0.000 0.778 74 S HN -0.052 nan 8.310 nan 0.000 0.517 75 F N 2.192 122.082 119.950 -0.099 0.000 2.128 75 F HA 0.326 4.853 4.527 0.000 0.000 0.295 75 F C 1.088 176.854 175.800 -0.057 0.000 1.100 75 F CA 1.370 59.333 58.000 -0.061 0.000 1.260 75 F CB -0.412 38.554 39.000 -0.056 0.000 1.009 75 F HN 0.293 nan 8.300 nan 0.000 0.476 76 G N 0.117 108.867 108.800 -0.083 0.000 3.367 76 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 76 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 76 G C 0.164 174.970 174.900 -0.156 0.000 1.146 76 G CA -0.323 44.667 45.100 -0.183 0.000 0.913 76 G HN 0.559 nan 8.290 nan 0.000 0.554 77 V N 4.300 124.078 119.914 -0.227 0.000 2.407 77 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 77 V C 2.671 178.694 176.094 -0.117 0.000 1.055 77 V CA 2.644 64.774 62.300 -0.284 0.000 1.049 77 V CB -0.319 31.018 31.823 -0.810 0.000 0.662 77 V HN 0.772 nan 8.190 nan 0.000 0.455 78 M N -0.382 119.120 119.600 -0.164 0.000 2.229 78 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 78 M C 2.116 178.320 176.300 -0.159 0.000 1.063 78 M CA 1.784 56.991 55.300 -0.154 0.000 1.114 78 M CB -1.290 31.217 32.600 -0.155 0.000 1.387 78 M HN 0.363 nan 8.290 nan 0.000 0.420 79 K N -0.409 119.874 120.400 -0.196 0.000 2.097 79 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 79 K C 1.909 178.491 176.600 -0.030 0.000 1.050 79 K CA 1.110 57.253 56.287 -0.241 0.000 0.938 79 K CB -0.147 31.969 32.500 -0.640 0.000 0.718 79 K HN 0.169 nan 8.250 nan 0.000 0.442 80 F N 1.421 121.348 119.950 -0.038 0.000 2.113 80 F HA -0.081 4.446 4.527 0.000 0.000 0.297 80 F C 1.631 177.417 175.800 -0.022 0.000 1.103 80 F CA 1.214 59.260 58.000 0.077 0.000 1.248 80 F CB -0.272 38.791 39.000 0.105 0.000 0.999 80 F HN -0.072 nan 8.300 nan 0.000 0.475 81 I N 1.367 121.765 120.570 -0.288 0.000 2.163 81 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 81 I C 2.540 178.328 176.117 -0.548 0.000 1.085 81 I CA 2.053 63.046 61.300 -0.512 0.000 1.347 81 I CB -0.750 37.069 38.000 -0.303 0.000 1.044 81 I HN 0.235 nan 8.210 nan 0.000 0.408 82 K N 0.621 120.809 120.400 -0.352 0.000 2.103 82 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 82 K C 1.849 178.287 176.600 -0.270 0.000 1.048 82 K CA 1.980 58.086 56.287 -0.301 0.000 0.930 82 K CB -0.773 31.605 32.500 -0.202 0.000 0.716 82 K HN 0.176 nan 8.250 nan 0.000 0.444 83 T N 1.085 115.505 114.554 -0.223 0.000 2.777 83 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 83 T C 2.198 176.786 174.700 -0.188 0.000 1.040 83 T CA 1.255 63.272 62.100 -0.139 0.000 1.141 83 T CB -0.320 68.535 68.868 -0.022 0.000 0.868 83 T HN 0.467 nan 8.240 nan 0.000 0.444 84 A N 1.917 124.519 122.820 -0.364 0.000 1.902 84 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 84 A C 2.268 179.690 177.584 -0.271 0.000 1.181 84 A CA 1.527 53.374 52.037 -0.317 0.000 0.623 84 A CB -0.392 18.295 19.000 -0.522 0.000 0.818 84 A HN 0.458 nan 8.150 nan 0.000 0.443 85 K N -0.783 119.258 120.400 -0.599 0.000 2.062 85 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 85 K C 2.190 178.761 176.600 -0.048 0.000 1.051 85 K CA 0.927 56.828 56.287 -0.643 0.000 0.941 85 K CB -0.437 31.334 32.500 -1.215 0.000 0.719 85 K HN 0.429 nan 8.250 nan 0.000 0.440 86 G N 1.577 110.306 108.800 -0.118 0.000 2.459 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 86 G C 1.528 176.450 174.900 0.037 0.000 1.183 86 G CA 0.789 45.876 45.100 -0.021 0.000 0.776 86 G HN 0.206 nan 8.290 nan 0.000 0.552 87 R N 0.666 121.182 120.500 0.026 0.000 2.066 87 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 87 R C 3.022 179.388 176.300 0.110 0.000 1.131 87 R CA 1.910 58.044 56.100 0.057 0.000 0.955 87 R CB -0.353 29.977 30.300 0.049 0.000 0.851 87 R HN 0.483 nan 8.270 nan 0.000 0.432 88 S N -0.383 115.422 115.700 0.176 0.000 2.370 88 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 88 S C 2.110 176.850 174.600 0.234 0.000 1.033 88 S CA 1.632 59.992 58.200 0.265 0.000 1.011 88 S CB -0.518 62.940 63.200 0.430 0.000 0.852 88 S HN 0.356 nan 8.310 nan 0.000 0.457 89 S N 1.897 117.751 115.700 0.258 0.000 2.356 89 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 89 S C 2.119 176.721 174.600 0.004 0.000 1.032 89 S CA 1.458 59.675 58.200 0.029 0.000 1.005 89 S CB -0.539 62.675 63.200 0.025 0.000 0.867 89 S HN 0.591 nan 8.310 nan 0.000 0.449 90 R N 1.301 121.823 120.500 0.037 0.000 2.083 90 R HA 0.032 4.372 4.340 -0.000 0.000 0.237 90 R C 2.060 178.377 176.300 0.030 0.000 1.137 90 R CA 2.072 58.184 56.100 0.020 0.000 0.951 90 R CB -1.026 29.288 30.300 0.023 0.000 0.851 90 R HN 0.588 nan 8.270 nan 0.000 0.434 91 I N 0.063 120.668 120.570 0.058 0.000 2.133 91 I HA -0.267 3.903 4.170 -0.000 0.000 0.238 91 I C 2.253 178.426 176.117 0.094 0.000 1.074 91 I CA 1.312 62.654 61.300 0.071 0.000 1.342 91 I CB -0.434 37.622 38.000 0.094 0.000 1.053 91 I HN 0.126 nan 8.210 nan 0.000 0.404 92 L N 0.383 121.684 121.223 0.129 0.000 2.051 92 L HA -0.256 4.083 4.340 -0.000 0.000 0.214 92 L C 2.761 179.731 176.870 0.165 0.000 1.076 92 L CA 1.621 56.587 54.840 0.209 0.000 0.758 92 L CB -0.664 41.449 42.059 0.090 0.000 0.890 92 L HN 0.193 nan 8.230 nan 0.000 0.433 93 R N -0.595 119.922 120.500 0.027 0.000 2.152 93 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 93 R C 2.327 178.631 176.300 0.006 0.000 1.117 93 R CA 1.112 57.203 56.100 -0.015 0.000 0.981 93 R CB -0.141 30.121 30.300 -0.063 0.000 0.870 93 R HN 0.514 nan 8.270 nan 0.000 0.451 94 Q N -0.144 119.663 119.800 0.012 0.000 2.096 94 Q HA -0.107 4.233 4.340 -0.000 0.000 0.197 94 Q C 1.677 177.648 176.000 -0.048 0.000 0.964 94 Q CA 1.112 56.907 55.803 -0.012 0.000 0.838 94 Q CB 0.239 28.972 28.738 -0.009 0.000 0.906 94 Q HN 0.421 nan 8.270 nan 0.000 0.444 95 E N -0.149 120.009 120.200 -0.069 0.000 2.076 95 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 95 E C -0.301 176.013 176.600 -0.477 0.000 0.979 95 E CA 0.527 56.746 56.400 -0.301 0.000 0.807 95 E CB 0.231 29.687 29.700 -0.408 0.000 0.761 95 E HN 0.160 nan 8.360 nan 0.000 0.454 96 F N 1.548 121.500 119.950 0.003 0.000 2.307 96 F HA 0.202 4.729 4.527 -0.000 0.000 0.369 96 F C 0.973 176.768 175.800 -0.009 0.000 1.076 96 F CA -0.803 57.225 58.000 0.045 0.000 1.149 96 F CB 0.578 39.589 39.000 0.019 0.000 1.410 96 F HN -0.164 nan 8.300 nan 0.000 0.481 97 N N 2.024 120.821 118.700 0.162 0.000 2.133 97 N HA -0.313 4.427 4.740 -0.000 0.000 0.193 97 N C 2.294 177.875 175.510 0.119 0.000 1.012 97 N CA 2.168 55.282 53.050 0.107 0.000 0.871 97 N CB -0.187 38.352 38.487 0.087 0.000 1.011 97 N HN 0.613 nan 8.380 nan 0.000 0.435 98 H N -0.332 118.783 119.070 0.075 0.000 2.457 98 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 98 H C 1.929 177.272 175.328 0.025 0.000 1.092 98 H CA 1.154 57.230 56.048 0.046 0.000 1.309 98 H CB -0.803 28.987 29.762 0.046 0.000 1.382 98 H HN 0.342 nan 8.280 nan 0.000 0.535 99 L N -0.021 120.938 121.223 -0.440 0.000 2.313 99 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 99 L C 2.637 179.411 176.870 -0.160 0.000 1.119 99 L CA 1.096 55.736 54.840 -0.335 0.000 0.809 99 L CB -0.186 41.633 42.059 -0.400 0.000 0.933 99 L HN 0.180 nan 8.230 nan 0.000 0.449 100 K N 0.457 120.801 120.400 -0.093 0.000 2.128 100 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 100 K C 2.054 178.639 176.600 -0.025 0.000 1.050 100 K CA 1.758 58.014 56.287 -0.052 0.000 0.966 100 K CB -0.193 32.291 32.500 -0.027 0.000 0.759 100 K HN 0.240 nan 8.250 nan 0.000 0.454 101 T N -2.030 112.523 114.554 -0.002 0.000 3.035 101 T HA 0.127 4.477 4.350 -0.000 0.000 0.259 101 T C 1.250 175.962 174.700 0.019 0.000 1.078 101 T CA 0.418 62.526 62.100 0.013 0.000 1.132 101 T CB -0.012 68.872 68.868 0.026 0.000 0.900 101 T HN 0.115 nan 8.240 nan 0.000 0.480 102 K N 0.718 121.132 120.400 0.023 0.000 2.397 102 K HA 0.463 4.783 4.320 -0.000 0.000 0.202 102 K C -0.421 176.203 176.600 0.042 0.000 1.022 102 K CA -0.053 56.254 56.287 0.034 0.000 1.141 102 K CB 0.424 32.956 32.500 0.053 0.000 0.857 102 K HN 0.349 nan 8.250 nan 0.000 0.514 103 L N 1.074 122.310 121.223 0.021 0.000 2.482 103 L HA 0.252 4.592 4.340 -0.000 0.000 0.263 103 L C -1.929 174.939 176.870 -0.003 0.000 0.957 103 L CA -1.641 53.219 54.840 0.033 0.000 0.836 103 L CB 2.630 44.665 42.059 -0.040 0.000 1.324 103 L HN -0.172 nan 8.230 nan 0.000 0.406 104 P HA -0.028 nan 4.420 nan 0.000 0.220 104 P C 0.203 177.463 177.300 -0.066 0.000 1.152 104 P CA 0.930 64.020 63.100 -0.015 0.000 0.812 104 P CB 0.335 32.040 31.700 0.008 0.000 0.792 105 T N -4.059 110.426 114.554 -0.116 0.000 2.932 105 T HA 0.332 4.682 4.350 -0.000 0.000 0.318 105 T C 0.368 174.924 174.700 -0.240 0.000 1.265 105 T CA -0.794 61.216 62.100 -0.151 0.000 1.036 105 T CB 1.460 70.253 68.868 -0.125 0.000 1.209 105 T HN -0.166 nan 8.240 nan 0.000 0.484 106 L N 0.285 121.295 121.223 -0.356 0.000 2.056 106 L HA 0.407 4.747 4.340 -0.000 0.000 0.207 106 L C 0.135 176.596 176.870 -0.682 0.000 1.078 106 L CA 1.033 55.485 54.840 -0.647 0.000 0.749 106 L CB -0.513 40.955 42.059 -0.985 0.000 0.901 106 L HN 0.763 nan 8.230 nan 0.000 0.433 107 W N -1.190 120.047 121.300 -0.106 0.000 2.758 107 W HA 0.540 5.200 4.660 -0.000 0.000 0.355 107 W C 0.574 176.997 176.519 -0.160 0.000 1.223 107 W CA -0.355 56.920 57.345 -0.118 0.000 1.182 107 W CB 0.074 29.417 29.460 -0.194 0.000 1.464 107 W HN -0.099 nan 8.180 nan 0.000 0.630 108 T N -1.604 113.051 114.554 0.167 0.000 2.910 108 T HA 0.165 4.515 4.350 -0.000 0.000 0.279 108 T C 0.627 175.316 174.700 -0.018 0.000 0.989 108 T CA -0.765 61.345 62.100 0.016 0.000 0.968 108 T CB 0.869 69.748 68.868 0.019 0.000 1.135 108 T HN 0.543 nan 8.240 nan 0.000 0.562 109 N N 0.039 118.714 118.700 -0.042 0.000 2.383 109 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 109 N C 0.385 175.857 175.510 -0.064 0.000 1.141 109 N CA -0.262 52.752 53.050 -0.061 0.000 0.851 109 N CB -0.070 38.387 38.487 -0.050 0.000 0.976 109 N HN 0.692 nan 8.380 nan 0.000 0.465 110 S N -0.079 115.595 115.700 -0.042 0.000 2.810 110 S HA 0.828 5.298 4.470 -0.000 0.000 0.315 110 S C -0.099 174.496 174.600 -0.009 0.000 1.138 110 S CA -0.296 57.891 58.200 -0.022 0.000 0.889 110 S CB 1.962 65.172 63.200 0.017 0.000 1.236 110 S HN 0.552 nan 8.310 nan 0.000 0.548 111 C N -1.414 117.911 119.300 0.041 0.000 3.211 111 C HA 0.834 5.294 4.460 -0.000 0.000 0.350 111 C C -1.617 173.472 174.990 0.166 0.000 1.413 111 C CA -1.211 57.877 59.018 0.116 0.000 1.203 111 C CB -0.008 27.776 27.740 0.072 0.000 1.506 111 C HN 1.109 nan 8.230 nan 0.000 0.448 112 F N 1.125 121.085 119.950 0.017 0.000 2.529 112 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 112 F C -1.012 174.785 175.800 -0.005 0.000 1.118 112 F CA -0.990 57.009 58.000 -0.003 0.000 0.915 112 F CB 1.007 39.992 39.000 -0.026 0.000 1.161 112 F HN 0.687 nan 8.300 nan 0.000 0.445 113 I N 4.852 125.031 120.570 -0.651 0.000 2.533 113 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 113 I C -0.879 174.900 176.117 -0.564 0.000 1.056 113 I CA -0.681 60.373 61.300 -0.410 0.000 1.057 113 I CB 2.123 40.045 38.000 -0.129 0.000 1.240 113 I HN 0.585 nan 8.210 nan 0.000 0.423 114 S N 3.540 119.077 115.700 -0.272 0.000 2.571 114 S HA 0.517 4.987 4.470 -0.000 0.000 0.284 114 S C -0.372 174.246 174.600 0.030 0.000 1.128 114 S CA -0.545 57.576 58.200 -0.131 0.000 0.970 114 S CB 1.367 64.550 63.200 -0.028 0.000 1.039 114 S HN 0.681 nan 8.310 nan 0.000 0.485 115 T N 1.592 116.123 114.554 -0.038 0.000 2.907 115 T HA 0.621 4.971 4.350 -0.000 0.000 0.298 115 T C -0.131 174.505 174.700 -0.108 0.000 1.017 115 T CA -0.561 61.440 62.100 -0.166 0.000 1.118 115 T CB 0.779 69.529 68.868 -0.196 0.000 0.948 115 T HN 0.395 nan 8.240 nan 0.000 0.531 116 V N 1.657 121.482 119.914 -0.148 0.000 2.709 116 V HA 0.833 4.953 4.120 -0.000 0.000 0.308 116 V C 0.600 176.621 176.094 -0.122 0.000 1.062 116 V CA -0.684 61.558 62.300 -0.097 0.000 0.901 116 V CB 1.771 33.565 31.823 -0.050 0.000 1.003 116 V HN 1.295 nan 8.190 nan 0.000 0.425 117 G N 1.673 110.398 108.800 -0.125 0.000 3.140 117 G HA2 0.569 4.529 3.960 -0.000 0.000 0.271 117 G HA3 0.569 4.529 3.960 -0.000 0.000 0.271 117 G C 0.757 175.553 174.900 -0.173 0.000 1.370 117 G CA 0.005 45.032 45.100 -0.122 0.000 1.014 117 G HN 0.938 nan 8.290 nan 0.000 0.541 118 G N -1.145 107.557 108.800 -0.164 0.000 2.572 118 G HA2 0.446 4.406 3.960 -0.000 0.000 0.216 118 G HA3 0.446 4.406 3.960 -0.000 0.000 0.216 118 G C 0.576 175.035 174.900 -0.734 0.000 1.133 118 G CA 1.582 46.540 45.100 -0.236 0.000 0.791 118 G HN 1.221 nan 8.290 nan 0.000 0.538 119 A N -0.186 121.950 122.820 -1.141 0.000 2.556 119 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 119 A C -2.743 174.318 177.584 -0.872 0.000 1.091 119 A CA -1.312 49.841 52.037 -1.474 0.000 0.704 119 A CB 1.454 19.177 19.000 -2.128 0.000 1.300 119 A HN 0.017 nan 8.150 nan 0.000 0.406 120 P HA 0.125 nan 4.420 nan 0.000 0.272 120 P C 0.931 178.044 177.300 -0.311 0.000 1.223 120 P CA -0.370 62.498 63.100 -0.388 0.000 0.784 120 P CB 0.666 32.214 31.700 -0.255 0.000 0.923 121 L N 2.988 124.105 121.223 -0.175 0.000 2.034 121 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 121 L C 2.255 179.070 176.870 -0.091 0.000 1.077 121 L CA 2.473 57.247 54.840 -0.110 0.000 0.769 121 L CB -1.446 40.577 42.059 -0.060 0.000 0.890 121 L HN 0.536 nan 8.230 nan 0.000 0.435 122 N N -0.700 117.949 118.700 -0.085 0.000 2.149 122 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 122 N C 1.925 177.405 175.510 -0.050 0.000 1.019 122 N CA 2.050 55.071 53.050 -0.048 0.000 0.857 122 N CB -1.121 37.352 38.487 -0.023 0.000 0.997 122 N HN 0.469 nan 8.380 nan 0.000 0.426 123 V N 1.025 120.856 119.914 -0.137 0.000 2.548 123 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 123 V C 2.329 178.428 176.094 0.007 0.000 1.055 123 V CA 0.933 63.170 62.300 -0.105 0.000 1.065 123 V CB -0.297 31.330 31.823 -0.327 0.000 0.681 123 V HN 0.160 nan 8.190 nan 0.000 0.462 124 V N 0.385 120.286 119.914 -0.023 0.000 2.427 124 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 124 V C 2.528 178.700 176.094 0.131 0.000 1.051 124 V CA 2.469 64.824 62.300 0.092 0.000 1.048 124 V CB -0.859 30.993 31.823 0.049 0.000 0.666 124 V HN 0.612 nan 8.190 nan 0.000 0.456 125 K N -0.049 120.388 120.400 0.062 0.000 2.057 125 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 125 K C 2.292 178.934 176.600 0.071 0.000 1.049 125 K CA 1.770 58.092 56.287 0.058 0.000 0.931 125 K CB -0.079 32.437 32.500 0.026 0.000 0.714 125 K HN 0.405 nan 8.250 nan 0.000 0.440 126 Q N 0.118 119.965 119.800 0.078 0.000 2.030 126 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 126 Q C 1.882 177.945 176.000 0.106 0.000 0.986 126 Q CA 2.099 57.951 55.803 0.081 0.000 0.843 126 Q CB -0.761 28.030 28.738 0.088 0.000 0.904 126 Q HN 0.492 nan 8.270 nan 0.000 0.420 127 Y N 0.110 120.427 120.300 0.028 0.000 2.193 127 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 127 Y C 1.804 177.712 175.900 0.014 0.000 1.166 127 Y CA 1.979 60.096 58.100 0.028 0.000 1.181 127 Y CB -0.148 38.336 38.460 0.040 0.000 0.976 127 Y HN 0.208 nan 8.280 nan 0.000 0.520 128 I N 0.082 120.695 120.570 0.073 0.000 2.252 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 128 I C 2.232 178.298 176.117 -0.085 0.000 1.102 128 I CA 1.680 62.965 61.300 -0.026 0.000 1.385 128 I CB -0.494 37.545 38.000 0.065 0.000 1.064 128 I HN 0.346 nan 8.210 nan 0.000 0.414 129 E N 1.118 121.295 120.200 -0.039 0.000 2.038 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 129 E C 1.820 178.376 176.600 -0.073 0.000 1.000 129 E CA 1.635 58.012 56.400 -0.040 0.000 0.803 129 E CB -0.327 29.366 29.700 -0.011 0.000 0.750 129 E HN 0.576 nan 8.360 nan 0.000 0.448 130 N N 0.588 119.232 118.700 -0.095 0.000 2.192 130 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 130 N C 1.803 177.224 175.510 -0.149 0.000 1.013 130 N CA 0.634 53.618 53.050 -0.110 0.000 0.863 130 N CB -0.030 38.390 38.487 -0.111 0.000 0.990 130 N HN 0.136 nan 8.380 nan 0.000 0.430 131 Q N 0.942 120.610 119.800 -0.220 0.000 2.197 131 Q HA -0.209 4.131 4.340 -0.000 0.000 0.211 131 Q C 1.683 177.616 176.000 -0.111 0.000 0.993 131 Q CA 1.275 56.959 55.803 -0.200 0.000 0.883 131 Q CB -0.408 28.206 28.738 -0.208 0.000 0.916 131 Q HN 0.529 nan 8.270 nan 0.000 0.418 132 Q N 0.310 120.061 119.800 -0.083 0.000 2.515 132 Q HA -0.146 4.194 4.340 -0.000 0.000 0.215 132 Q C 0.759 176.732 176.000 -0.045 0.000 0.983 132 Q CA 1.540 57.311 55.803 -0.054 0.000 0.905 132 Q CB -0.032 28.682 28.738 -0.040 0.000 0.961 132 Q HN 0.730 nan 8.270 nan 0.000 0.503 133 N N -3.947 114.722 118.700 -0.051 0.000 1.963 133 N HA -0.011 4.729 4.740 -0.000 0.000 0.244 133 N C -0.161 175.324 175.510 -0.041 0.000 1.288 133 N CA 0.428 53.455 53.050 -0.038 0.000 0.800 133 N CB 0.169 38.639 38.487 -0.028 0.000 1.293 133 N HN -0.150 nan 8.380 nan 0.000 0.483 134 S N 0.218 115.883 115.700 -0.059 0.000 3.559 134 S HA -0.237 4.233 4.470 -0.000 0.000 0.369 134 S C 0.389 174.971 174.600 -0.029 0.000 0.987 134 S CA 0.876 59.041 58.200 -0.059 0.000 1.187 134 S CB -2.133 61.027 63.200 -0.065 0.000 0.914 134 S HN 0.574 nan 8.310 nan 0.000 0.480 135 N N 1.515 120.203 118.700 -0.020 0.000 2.158 135 N HA 0.314 5.054 4.740 -0.000 0.000 0.190 135 N C 0.783 176.294 175.510 0.003 0.000 1.060 135 N CA 1.117 54.163 53.050 -0.007 0.000 0.872 135 N CB 0.092 38.577 38.487 -0.004 0.000 1.055 135 N HN 0.727 nan 8.380 nan 0.000 0.452 136 R N 0.823 121.329 120.500 0.009 0.000 2.764 136 R HA 0.161 4.501 4.340 -0.000 0.000 0.250 136 R C -2.552 173.766 176.300 0.030 0.000 1.122 136 R CA -0.930 55.184 56.100 0.023 0.000 1.022 136 R CB -0.583 29.730 30.300 0.023 0.000 1.266 136 R HN 0.234 nan 8.270 nan 0.000 0.454 137 P HA 0.025 nan 4.420 nan 0.000 0.231 137 P C 1.090 178.423 177.300 0.056 0.000 1.168 137 P CA 1.579 64.714 63.100 0.058 0.000 0.779 137 P CB 0.577 32.331 31.700 0.090 0.000 0.844 138 K N -2.144 118.287 120.400 0.051 0.000 3.507 138 K HA -0.409 3.911 4.320 -0.000 0.000 0.306 138 K C 1.859 178.488 176.600 0.048 0.000 1.228 138 K CA 3.571 59.884 56.287 0.043 0.000 1.016 138 K CB -2.774 29.745 32.500 0.032 0.000 1.305 138 K HN 0.603 nan 8.250 nan 0.000 0.417 139 Q N -3.151 116.687 119.800 0.063 0.000 2.187 139 Q HA -0.034 4.306 4.340 -0.000 0.000 0.224 139 Q C 2.535 178.562 176.000 0.046 0.000 1.082 139 Q CA 5.170 61.014 55.803 0.068 0.000 0.945 139 Q CB -1.332 27.469 28.738 0.106 0.000 1.054 139 Q HN 2.612 nan 8.270 nan 0.000 0.475 140 K N -3.752 116.672 120.400 0.039 0.000 3.061 140 K HA 0.284 4.603 4.320 -0.000 0.000 0.283 140 K C 1.603 178.211 176.600 0.012 0.000 2.801 140 K CA 1.079 57.377 56.287 0.018 0.000 1.574 140 K CB -0.214 32.288 32.500 0.003 0.000 3.029 140 K HN 0.394 nan 8.250 nan 0.000 0.374 141 E N -0.403 119.798 120.200 0.001 0.000 3.566 141 E HA 0.207 4.557 4.350 -0.000 0.000 0.241 141 E C -0.414 176.170 176.600 -0.026 0.000 1.208 141 E CA 0.051 56.443 56.400 -0.014 0.000 1.773 141 E CB 0.569 30.242 29.700 -0.046 0.000 1.818 141 E HN 0.350 nan 8.360 nan 0.000 0.865 142 K N 0.884 121.237 120.400 -0.078 0.000 2.397 142 K HA -0.197 4.122 4.320 -0.000 0.000 0.263 142 K C -0.695 175.891 176.600 -0.023 0.000 1.143 142 K CA 1.053 57.228 56.287 -0.187 0.000 1.207 142 K CB -0.441 31.941 32.500 -0.195 0.000 0.804 142 K HN 0.304 nan 8.250 nan 0.000 0.494 143 W N 1.039 122.358 121.300 0.031 0.000 2.829 143 W HA -0.336 4.324 4.660 -0.000 0.000 0.293 143 W C 1.127 177.705 176.519 0.098 0.000 1.133 143 W CA 0.512 57.893 57.345 0.060 0.000 0.572 143 W CB -1.271 28.219 29.460 0.049 0.000 2.175 143 W HN 0.671 nan 8.180 nan 0.000 1.311 144 K N 0.652 121.184 120.400 0.221 0.000 2.097 144 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 144 K C 2.167 178.862 176.600 0.159 0.000 1.050 144 K CA 1.538 57.924 56.287 0.165 0.000 0.938 144 K CB -0.234 32.320 32.500 0.090 0.000 0.718 144 K HN 0.161 nan 8.250 nan 0.000 0.442 145 S N -0.084 115.713 115.700 0.161 0.000 2.356 145 S HA -0.216 4.253 4.470 -0.000 0.000 0.223 145 S C 1.887 176.592 174.600 0.174 0.000 1.032 145 S CA 1.233 59.516 58.200 0.140 0.000 1.005 145 S CB -0.437 62.839 63.200 0.126 0.000 0.867 145 S HN 0.485 nan 8.310 nan 0.000 0.449 146 Y N 1.689 122.073 120.300 0.139 0.000 2.145 146 Y HA -0.120 4.429 4.550 -0.000 0.000 0.286 146 Y C 2.244 178.143 175.900 -0.002 0.000 1.145 146 Y CA 2.003 60.152 58.100 0.081 0.000 1.148 146 Y CB -0.384 38.142 38.460 0.111 0.000 0.981 146 Y HN 0.149 nan 8.280 nan 0.000 0.507 147 V N 0.391 120.353 119.914 0.080 0.000 2.515 147 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 147 V C 1.771 177.834 176.094 -0.051 0.000 1.058 147 V CA 2.037 64.311 62.300 -0.044 0.000 1.064 147 V CB -0.654 31.262 31.823 0.155 0.000 0.675 147 V HN 0.403 nan 8.190 nan 0.000 0.461 148 D N 0.144 120.549 120.400 0.009 0.000 2.097 148 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 148 D C 2.166 178.444 176.300 -0.037 0.000 0.984 148 D CA 1.165 55.171 54.000 0.011 0.000 0.826 148 D CB -0.471 40.349 40.800 0.033 0.000 0.973 148 D HN 0.322 nan 8.370 nan 0.000 0.460 149 N N 0.678 119.336 118.700 -0.070 0.000 2.036 149 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 149 N C 1.982 177.403 175.510 -0.148 0.000 1.037 149 N CA 0.796 53.798 53.050 -0.079 0.000 0.855 149 N CB -0.467 37.980 38.487 -0.067 0.000 1.033 149 N HN 0.192 nan 8.380 nan 0.000 0.423 150 L N 1.049 122.090 121.223 -0.304 0.000 1.955 150 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 150 L C 2.584 179.381 176.870 -0.123 0.000 1.072 150 L CA 1.574 56.196 54.840 -0.363 0.000 0.755 150 L CB -0.644 40.917 42.059 -0.829 0.000 0.888 150 L HN 0.319 nan 8.230 nan 0.000 0.432 151 Q N -1.046 118.760 119.800 0.010 0.000 2.217 151 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 151 Q C 2.019 178.035 176.000 0.026 0.000 0.988 151 Q CA 2.047 57.916 55.803 0.110 0.000 0.878 151 Q CB -0.366 28.452 28.738 0.132 0.000 0.909 151 Q HN 0.560 nan 8.270 nan 0.000 0.424 152 T N 0.732 115.277 114.554 -0.015 0.000 2.812 152 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 152 T C 1.681 176.350 174.700 -0.050 0.000 1.042 152 T CA 1.185 63.270 62.100 -0.025 0.000 1.140 152 T CB -0.062 68.792 68.868 -0.024 0.000 0.870 152 T HN 0.029 nan 8.240 nan 0.000 0.445 153 K N 1.321 121.665 120.400 -0.094 0.000 2.442 153 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 153 K C 1.640 178.172 176.600 -0.113 0.000 1.042 153 K CA 0.531 56.727 56.287 -0.152 0.000 0.958 153 K CB -0.227 32.092 32.500 -0.301 0.000 0.766 153 K HN 0.301 nan 8.250 nan 0.000 0.474 154 A N -0.345 122.443 122.820 -0.053 0.000 2.343 154 A HA 0.244 4.564 4.320 -0.000 0.000 0.223 154 A C 0.267 177.843 177.584 -0.013 0.000 1.214 154 A CA -0.246 51.779 52.037 -0.020 0.000 0.900 154 A CB -0.183 18.839 19.000 0.037 0.000 0.942 154 A HN 0.212 nan 8.150 nan 0.000 0.507 155 L N 0.000 121.214 121.223 -0.015 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 155 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502