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 1qgt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTASALYRE ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGELMTLAT WVGNNLEDPA SRDLVVNYVN TNMGLKIRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 D N 4.363 124.771 120.400 0.012 0.000 2.456 2 D HA 0.532 5.172 4.640 -0.000 0.000 0.219 2 D C -0.643 175.667 176.300 0.017 0.000 1.126 2 D CA -0.000 54.009 54.000 0.015 0.000 0.890 2 D CB 1.279 42.088 40.800 0.015 0.000 1.025 2 D HN 0.573 nan 8.370 nan 0.000 0.511 3 I N 1.738 122.318 120.570 0.017 0.000 2.321 3 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 3 I C 0.344 176.475 176.117 0.022 0.000 0.998 3 I CA -0.504 60.807 61.300 0.018 0.000 1.227 3 I CB 1.255 39.264 38.000 0.015 0.000 1.368 3 I HN 0.125 nan 8.210 nan 0.000 0.466 4 D N 9.564 129.983 120.400 0.031 0.000 2.313 4 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 4 D C -1.435 174.878 176.300 0.021 0.000 1.142 4 D CA -2.142 51.887 54.000 0.049 0.000 0.847 4 D CB 1.795 42.639 40.800 0.073 0.000 1.082 4 D HN 0.255 nan 8.370 nan 0.000 0.480 5 P HA -0.173 nan 4.420 nan 0.000 0.219 5 P C 0.757 177.862 177.300 -0.325 0.000 1.146 5 P CA 1.146 64.106 63.100 -0.234 0.000 0.808 5 P CB 0.091 31.526 31.700 -0.441 0.000 0.779 6 Y N -0.132 120.132 120.300 -0.060 0.000 2.490 6 Y HA 0.124 4.674 4.550 -0.000 0.000 0.285 6 Y C 2.730 178.664 175.900 0.056 0.000 1.117 6 Y CA 0.312 58.342 58.100 -0.116 0.000 1.262 6 Y CB -0.619 37.628 38.460 -0.355 0.000 1.043 6 Y HN -0.155 nan 8.280 nan 0.000 0.553 7 K N 1.561 122.064 120.400 0.172 0.000 2.015 7 K HA -0.293 4.027 4.320 -0.000 0.000 0.220 7 K C 1.478 178.149 176.600 0.118 0.000 1.055 7 K CA 2.425 58.784 56.287 0.120 0.000 0.951 7 K CB -0.230 32.311 32.500 0.068 0.000 0.725 7 K HN 0.527 nan 8.250 nan 0.000 0.449 8 E N -0.777 119.470 120.200 0.079 0.000 2.495 8 E HA -0.145 4.205 4.350 -0.000 0.000 0.204 8 E C -0.049 176.388 176.600 -0.272 0.000 1.163 8 E CA 0.644 56.983 56.400 -0.102 0.000 0.922 8 E CB -0.236 29.334 29.700 -0.216 0.000 0.918 8 E HN 0.303 nan 8.360 nan 0.000 0.537 9 F N 0.104 120.116 119.950 0.102 0.000 2.810 9 F HA 0.378 4.905 4.527 -0.000 0.000 0.353 9 F C 1.237 177.179 175.800 0.236 0.000 1.227 9 F CA -0.470 57.652 58.000 0.204 0.000 1.210 9 F CB 1.275 40.506 39.000 0.385 0.000 1.039 9 F HN 0.126 nan 8.300 nan 0.000 0.509 10 G N 1.477 110.419 108.800 0.236 0.000 2.379 10 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.297 10 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.297 10 G C 0.110 175.118 174.900 0.180 0.000 1.004 10 G CA 0.508 45.714 45.100 0.176 0.000 0.921 10 G HN 0.854 nan 8.290 nan 0.000 0.511 11 A N -1.944 120.976 122.820 0.166 0.000 2.568 11 A HA 1.046 5.366 4.320 -0.000 0.000 0.291 11 A C -0.170 177.417 177.584 0.005 0.000 1.159 11 A CA 0.485 52.556 52.037 0.056 0.000 0.679 11 A CB 1.604 20.635 19.000 0.051 0.000 1.285 11 A HN 1.907 nan 8.150 nan 0.000 0.428 12 T N -1.907 112.570 114.554 -0.128 0.000 2.868 12 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 12 T C 0.738 175.263 174.700 -0.292 0.000 1.224 12 T CA 0.354 62.397 62.100 -0.096 0.000 1.012 12 T CB 1.205 70.035 68.868 -0.063 0.000 1.221 12 T HN 1.899 nan 8.240 nan 0.000 0.499 13 V N 2.225 122.044 119.914 -0.158 0.000 2.332 13 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 13 V C 2.210 178.181 176.094 -0.206 0.000 1.055 13 V CA 2.987 65.142 62.300 -0.242 0.000 1.038 13 V CB -0.788 31.044 31.823 0.015 0.000 0.651 13 V HN 1.026 nan 8.190 nan 0.000 0.450 14 E N -0.846 119.284 120.200 -0.117 0.000 2.333 14 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 14 E C 1.964 178.485 176.600 -0.131 0.000 1.007 14 E CA 1.514 57.870 56.400 -0.073 0.000 0.845 14 E CB -0.058 29.627 29.700 -0.026 0.000 0.766 14 E HN 0.665 nan 8.360 nan 0.000 0.507 15 L N 0.134 121.187 121.223 -0.283 0.000 2.130 15 L HA 0.003 4.343 4.340 -0.000 0.000 0.200 15 L C 2.021 178.562 176.870 -0.548 0.000 1.075 15 L CA 1.209 55.716 54.840 -0.555 0.000 0.768 15 L CB -0.433 41.310 42.059 -0.527 0.000 0.933 15 L HN 0.126 nan 8.230 nan 0.000 0.451 16 L N 0.434 121.400 121.223 -0.429 0.000 2.197 16 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 16 L C 2.710 179.490 176.870 -0.149 0.000 1.095 16 L CA 1.577 56.230 54.840 -0.311 0.000 0.764 16 L CB -1.036 40.768 42.059 -0.425 0.000 0.897 16 L HN 0.574 nan 8.230 nan 0.000 0.436 17 S N -0.650 114.992 115.700 -0.097 0.000 2.423 17 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 17 S C 1.890 176.582 174.600 0.153 0.000 1.028 17 S CA 1.100 59.316 58.200 0.026 0.000 1.000 17 S CB -0.819 62.414 63.200 0.057 0.000 0.797 17 S HN 0.274 nan 8.310 nan 0.000 0.487 18 F N 1.848 121.730 119.950 -0.114 0.000 2.091 18 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 18 F C 1.404 177.108 175.800 -0.159 0.000 1.103 18 F CA -0.201 57.746 58.000 -0.088 0.000 1.228 18 F CB -1.200 37.751 39.000 -0.082 0.000 0.984 18 F HN 0.201 nan 8.300 nan 0.000 0.477 19 L N 2.996 124.106 121.223 -0.188 0.000 2.477 19 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 19 L C -1.879 174.843 176.870 -0.247 0.000 1.157 19 L CA -1.722 52.721 54.840 -0.662 0.000 0.889 19 L CB -0.021 41.345 42.059 -1.154 0.000 1.158 19 L HN -0.162 nan 8.230 nan 0.000 0.473 20 P HA 0.002 nan 4.420 nan 0.000 0.263 20 P C 0.654 178.068 177.300 0.189 0.000 1.195 20 P CA -0.157 62.978 63.100 0.060 0.000 0.762 20 P CB 0.945 32.730 31.700 0.142 0.000 0.799 21 S N 2.807 118.584 115.700 0.128 0.000 2.380 21 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 21 S C 1.313 176.014 174.600 0.168 0.000 1.043 21 S CA 1.739 59.966 58.200 0.044 0.000 1.038 21 S CB -1.151 61.993 63.200 -0.093 0.000 0.872 21 S HN 0.602 nan 8.310 nan 0.000 0.456 22 D N 0.754 121.252 120.400 0.163 0.000 2.392 22 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 22 D C 1.159 177.602 176.300 0.239 0.000 1.003 22 D CA 0.224 54.318 54.000 0.155 0.000 0.917 22 D CB -0.592 40.277 40.800 0.114 0.000 0.890 22 D HN 0.592 nan 8.370 nan 0.000 0.532 23 F N 0.459 120.498 119.950 0.148 0.000 2.746 23 F HA 0.294 4.821 4.527 -0.000 0.000 0.297 23 F C -0.223 175.511 175.800 -0.110 0.000 1.113 23 F CA -1.198 56.793 58.000 -0.014 0.000 1.367 23 F CB -0.162 38.730 39.000 -0.180 0.000 1.111 23 F HN -0.335 nan 8.300 nan 0.000 0.590 24 F N 3.684 123.531 119.950 -0.172 0.000 2.429 24 F HA 0.421 4.948 4.527 -0.000 0.000 0.348 24 F C -1.598 174.028 175.800 -0.289 0.000 1.109 24 F CA -3.335 54.448 58.000 -0.362 0.000 1.232 24 F CB -0.601 38.280 39.000 -0.197 0.000 1.157 24 F HN -0.102 nan 8.300 nan 0.000 0.564 25 P HA 0.101 nan 4.420 nan 0.000 0.277 25 P C -0.497 176.789 177.300 -0.025 0.000 1.276 25 P CA -0.588 62.463 63.100 -0.082 0.000 0.788 25 P CB 0.397 32.045 31.700 -0.086 0.000 1.114 26 S N -0.819 114.861 115.700 -0.033 0.000 2.560 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 26 S C 1.425 175.977 174.600 -0.080 0.000 1.327 26 S CA -0.486 57.689 58.200 -0.043 0.000 1.055 26 S CB -0.244 62.943 63.200 -0.020 0.000 0.868 26 S HN 0.187 nan 8.310 nan 0.000 0.506 27 V N 4.205 124.021 119.914 -0.163 0.000 2.282 27 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 27 V C 2.790 178.784 176.094 -0.167 0.000 1.057 27 V CA 2.584 64.695 62.300 -0.315 0.000 1.032 27 V CB -1.288 30.114 31.823 -0.702 0.000 0.645 27 V HN 1.008 nan 8.190 nan 0.000 0.447 28 R N 0.699 121.164 120.500 -0.057 0.000 2.147 28 R HA -0.209 4.131 4.340 -0.000 0.000 0.225 28 R C 2.048 178.346 176.300 -0.003 0.000 1.120 28 R CA 2.525 58.631 56.100 0.010 0.000 0.891 28 R CB -1.156 29.168 30.300 0.039 0.000 0.822 28 R HN 0.496 nan 8.270 nan 0.000 0.433 29 D N 0.214 120.613 120.400 -0.003 0.000 2.303 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 29 D C 1.954 178.257 176.300 0.005 0.000 1.011 29 D CA 1.913 55.914 54.000 0.002 0.000 0.860 29 D CB -0.447 40.350 40.800 -0.005 0.000 0.961 29 D HN 0.186 nan 8.370 nan 0.000 0.453 30 L N 0.357 121.576 121.223 -0.006 0.000 1.997 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 30 L C 2.807 179.679 176.870 0.003 0.000 1.074 30 L CA 1.338 56.182 54.840 0.007 0.000 0.763 30 L CB -1.270 40.786 42.059 -0.005 0.000 0.890 30 L HN 0.183 nan 8.230 nan 0.000 0.434 31 L N -0.579 120.635 121.223 -0.017 0.000 1.956 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 31 L C 2.379 179.272 176.870 0.038 0.000 1.073 31 L CA 1.601 56.450 54.840 0.014 0.000 0.762 31 L CB -0.746 41.329 42.059 0.028 0.000 0.889 31 L HN 0.248 nan 8.230 nan 0.000 0.433 32 D N -0.488 119.933 120.400 0.036 0.000 2.192 32 D HA -0.216 4.424 4.640 -0.000 0.000 0.189 32 D C 2.123 178.450 176.300 0.046 0.000 1.007 32 D CA 2.142 56.166 54.000 0.039 0.000 0.859 32 D CB -0.373 40.445 40.800 0.030 0.000 0.936 32 D HN 0.330 nan 8.370 nan 0.000 0.447 33 T N 0.367 114.949 114.554 0.048 0.000 2.708 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 33 T C 2.001 176.775 174.700 0.124 0.000 1.037 33 T CA 1.722 63.864 62.100 0.069 0.000 1.146 33 T CB -0.500 68.407 68.868 0.064 0.000 0.865 33 T HN 0.245 nan 8.240 nan 0.000 0.435 34 A N 1.433 124.319 122.820 0.111 0.000 1.903 34 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 34 A C 2.581 180.291 177.584 0.211 0.000 1.191 34 A CA 2.454 54.592 52.037 0.168 0.000 0.638 34 A CB -1.165 17.865 19.000 0.050 0.000 0.823 34 A HN 0.506 nan 8.150 nan 0.000 0.451 35 S N -0.447 115.321 115.700 0.113 0.000 2.383 35 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 35 S C 2.109 176.739 174.600 0.049 0.000 1.026 35 S CA 1.391 59.640 58.200 0.082 0.000 0.981 35 S CB -0.502 62.733 63.200 0.059 0.000 0.818 35 S HN 0.917 nan 8.310 nan 0.000 0.472 36 A N 1.238 124.084 122.820 0.044 0.000 2.019 36 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 36 A C 1.650 179.191 177.584 -0.071 0.000 1.164 36 A CA 1.450 53.486 52.037 -0.003 0.000 0.644 36 A CB -0.508 18.496 19.000 0.006 0.000 0.805 36 A HN 0.758 nan 8.150 nan 0.000 0.449 37 L N -5.721 115.439 121.223 -0.105 0.000 3.431 37 L HA 0.488 4.828 4.340 -0.000 0.000 0.316 37 L C 0.076 176.300 176.870 -1.077 0.000 1.305 37 L CA -0.284 54.258 54.840 -0.498 0.000 0.995 37 L CB 0.017 41.711 42.059 -0.608 0.000 1.411 37 L HN 0.200 nan 8.230 nan 0.000 0.610 38 Y N -1.412 118.880 120.300 -0.014 0.000 2.831 38 Y HA 0.186 4.736 4.550 -0.000 0.000 0.296 38 Y C 2.092 178.009 175.900 0.028 0.000 0.958 38 Y CA -0.650 57.452 58.100 0.002 0.000 1.179 38 Y CB 0.200 38.615 38.460 -0.074 0.000 1.436 38 Y HN -0.022 nan 8.280 nan 0.000 0.588 39 R N 1.415 121.976 120.500 0.101 0.000 2.171 39 R HA -0.246 4.094 4.340 -0.000 0.000 0.232 39 R C 1.957 178.301 176.300 0.074 0.000 1.116 39 R CA 2.508 58.656 56.100 0.080 0.000 0.901 39 R CB -0.205 30.121 30.300 0.044 0.000 0.850 39 R HN 0.115 nan 8.270 nan 0.000 0.431 40 E N -0.043 120.180 120.200 0.039 0.000 2.164 40 E HA -0.333 4.017 4.350 -0.000 0.000 0.233 40 E C 1.738 178.375 176.600 0.063 0.000 1.073 40 E CA 2.173 58.592 56.400 0.032 0.000 0.941 40 E CB -0.811 28.890 29.700 0.003 0.000 0.820 40 E HN 0.538 nan 8.360 nan 0.000 0.486 41 A N 0.839 123.722 122.820 0.104 0.000 1.834 41 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 41 A C 2.641 180.335 177.584 0.185 0.000 1.203 41 A CA 2.046 54.178 52.037 0.159 0.000 0.621 41 A CB -1.144 18.045 19.000 0.316 0.000 0.841 41 A HN 0.328 nan 8.150 nan 0.000 0.446 42 L N -0.506 120.862 121.223 0.243 0.000 2.058 42 L HA -0.358 3.982 4.340 -0.000 0.000 0.226 42 L C 2.737 179.673 176.870 0.109 0.000 1.089 42 L CA 2.274 57.222 54.840 0.179 0.000 0.799 42 L CB -0.960 41.181 42.059 0.136 0.000 0.900 42 L HN 0.546 nan 8.230 nan 0.000 0.442 43 E N -0.118 120.132 120.200 0.085 0.000 2.051 43 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 43 E C 1.327 177.949 176.600 0.037 0.000 0.991 43 E CA 0.887 57.319 56.400 0.053 0.000 0.799 43 E CB -0.210 29.516 29.700 0.043 0.000 0.748 43 E HN 0.515 nan 8.360 nan 0.000 0.449 44 S N 2.128 117.850 115.700 0.037 0.000 2.516 44 S HA -0.088 4.382 4.470 -0.000 0.000 0.285 44 S C -1.572 173.025 174.600 -0.004 0.000 1.312 44 S CA -0.348 57.861 58.200 0.015 0.000 1.026 44 S CB 0.505 63.715 63.200 0.016 0.000 0.801 44 S HN -0.030 nan 8.310 nan 0.000 0.504 45 P HA 0.324 nan 4.420 nan 0.000 0.254 45 P C -0.692 176.557 177.300 -0.085 0.000 1.494 45 P CA 0.037 63.105 63.100 -0.054 0.000 0.961 45 P CB 0.089 31.765 31.700 -0.040 0.000 1.493 46 E N 1.003 121.169 120.200 -0.056 0.000 2.185 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 46 E C 0.217 176.820 176.600 0.004 0.000 0.879 46 E CA -0.627 55.755 56.400 -0.031 0.000 0.756 46 E CB 0.879 30.581 29.700 0.003 0.000 1.152 46 E HN 0.435 nan 8.360 nan 0.000 0.416 47 H N 0.993 120.056 119.070 -0.011 0.000 2.928 47 H HA 0.048 4.604 4.556 -0.000 0.000 0.338 47 H C 0.375 175.671 175.328 -0.054 0.000 1.047 47 H CA -0.318 55.727 56.048 -0.004 0.000 1.435 47 H CB 0.718 30.483 29.762 0.005 0.000 1.428 47 H HN 0.470 nan 8.280 nan 0.000 0.590 48 C N 1.837 121.147 119.300 0.017 0.000 2.865 48 C HA 0.114 4.574 4.460 -0.000 0.000 0.280 48 C C 0.643 175.537 174.990 -0.160 0.000 1.255 48 C CA 0.600 59.472 59.018 -0.243 0.000 1.705 48 C CB -0.604 26.642 27.740 -0.824 0.000 2.080 48 C HN 0.951 nan 8.230 nan 0.000 0.591 49 S N -2.255 113.477 115.700 0.053 0.000 2.751 49 S HA 0.142 4.612 4.470 -0.000 0.000 0.289 49 S C -2.872 171.850 174.600 0.203 0.000 0.965 49 S CA -0.569 57.721 58.200 0.149 0.000 0.855 49 S CB 0.082 63.450 63.200 0.280 0.000 1.068 49 S HN -0.207 nan 8.310 nan 0.000 0.462 50 P HA -0.238 nan 4.420 nan 0.000 0.220 50 P C 1.388 178.853 177.300 0.275 0.000 1.155 50 P CA 1.971 65.117 63.100 0.077 0.000 0.880 50 P CB -0.221 31.292 31.700 -0.312 0.000 0.790 51 H N -1.811 117.498 119.070 0.398 0.000 2.256 51 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 51 H C 2.178 177.394 175.328 -0.185 0.000 1.071 51 H CA 1.843 57.872 56.048 -0.032 0.000 1.280 51 H CB -1.156 28.637 29.762 0.052 0.000 1.370 51 H HN 0.281 nan 8.280 nan 0.000 0.490 52 H N -0.038 119.072 119.070 0.066 0.000 2.255 52 H HA -0.150 4.406 4.556 -0.000 0.000 0.290 52 H C 2.424 177.746 175.328 -0.009 0.000 1.087 52 H CA 2.237 58.296 56.048 0.019 0.000 1.213 52 H CB -0.696 29.113 29.762 0.077 0.000 1.349 52 H HN 0.243 nan 8.280 nan 0.000 0.487 53 T N 0.397 115.053 114.554 0.170 0.000 2.516 53 T HA -0.295 4.055 4.350 -0.000 0.000 0.261 53 T C 2.324 177.039 174.700 0.024 0.000 1.130 53 T CA 1.990 64.153 62.100 0.106 0.000 1.193 53 T CB -0.914 68.031 68.868 0.129 0.000 0.864 53 T HN 0.551 nan 8.240 nan 0.000 0.410 54 A N 1.152 123.959 122.820 -0.021 0.000 1.909 54 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 54 A C 2.330 179.860 177.584 -0.090 0.000 1.223 54 A CA 2.403 54.391 52.037 -0.082 0.000 0.658 54 A CB -1.256 17.570 19.000 -0.289 0.000 0.831 54 A HN 0.525 nan 8.150 nan 0.000 0.462 55 L N -0.873 120.222 121.223 -0.213 0.000 2.012 55 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 55 L C 2.704 179.565 176.870 -0.014 0.000 1.073 55 L CA 2.182 56.966 54.840 -0.094 0.000 0.748 55 L CB -0.311 41.637 42.059 -0.186 0.000 0.891 55 L HN 0.394 nan 8.230 nan 0.000 0.431 56 R N -0.838 119.663 120.500 0.002 0.000 2.082 56 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 56 R C 2.314 178.643 176.300 0.048 0.000 1.136 56 R CA 1.971 58.094 56.100 0.039 0.000 0.935 56 R CB -0.520 29.813 30.300 0.055 0.000 0.842 56 R HN 0.530 nan 8.270 nan 0.000 0.430 57 Q N -0.129 119.698 119.800 0.045 0.000 2.181 57 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 57 Q C 2.068 178.107 176.000 0.066 0.000 0.980 57 Q CA 1.682 57.516 55.803 0.052 0.000 0.862 57 Q CB -0.173 28.593 28.738 0.047 0.000 0.905 57 Q HN 0.374 nan 8.270 nan 0.000 0.429 58 A N 0.949 123.810 122.820 0.068 0.000 1.898 58 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 58 A C 2.085 179.742 177.584 0.122 0.000 1.183 58 A CA 0.515 52.607 52.037 0.091 0.000 0.622 58 A CB -0.572 18.482 19.000 0.090 0.000 0.824 58 A HN 0.262 nan 8.150 nan 0.000 0.444 59 I N -0.289 120.341 120.570 0.100 0.000 2.623 59 I HA -0.275 3.895 4.170 -0.000 0.000 0.261 59 I C 2.106 178.326 176.117 0.171 0.000 1.204 59 I CA 0.914 62.289 61.300 0.124 0.000 1.444 59 I CB -0.016 38.036 38.000 0.087 0.000 1.094 59 I HN 0.340 nan 8.210 nan 0.000 0.451 60 L N -1.506 119.797 121.223 0.134 0.000 2.189 60 L HA -0.154 4.186 4.340 -0.000 0.000 0.199 60 L C 2.619 179.566 176.870 0.128 0.000 1.074 60 L CA 0.470 55.380 54.840 0.116 0.000 0.783 60 L CB -0.605 41.497 42.059 0.073 0.000 0.955 60 L HN 0.309 nan 8.230 nan 0.000 0.460 61 C N 0.125 119.502 119.300 0.128 0.000 2.392 61 C HA -0.289 4.171 4.460 -0.000 0.000 0.276 61 C C 2.699 177.794 174.990 0.173 0.000 1.212 61 C CA 1.030 60.120 59.018 0.120 0.000 1.791 61 C CB -1.005 26.809 27.740 0.123 0.000 2.063 61 C HN 0.736 nan 8.230 nan 0.000 0.481 62 W N 1.022 122.330 121.300 0.015 0.000 2.322 62 W HA -0.072 4.588 4.660 -0.000 0.000 0.326 62 W C 2.303 178.832 176.519 0.017 0.000 1.224 62 W CA 1.471 58.825 57.345 0.015 0.000 1.257 62 W CB -1.073 28.400 29.460 0.022 0.000 1.174 62 W HN 0.436 nan 8.180 nan 0.000 0.460 63 G N 0.418 109.232 108.800 0.024 0.000 2.547 63 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.221 63 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.221 63 G C 1.248 176.047 174.900 -0.169 0.000 1.140 63 G CA 1.558 46.581 45.100 -0.127 0.000 0.760 63 G HN 0.273 nan 8.290 nan 0.000 0.583 64 E N -0.086 120.058 120.200 -0.095 0.000 2.118 64 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 64 E C 2.575 179.082 176.600 -0.155 0.000 0.992 64 E CA 0.523 56.867 56.400 -0.093 0.000 0.804 64 E CB -0.319 29.352 29.700 -0.047 0.000 0.741 64 E HN 0.342 nan 8.360 nan 0.000 0.458 65 L N -0.322 120.756 121.223 -0.242 0.000 2.044 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 65 L C 2.168 178.807 176.870 -0.385 0.000 1.075 65 L CA 1.216 55.870 54.840 -0.310 0.000 0.747 65 L CB -0.791 41.013 42.059 -0.425 0.000 0.903 65 L HN 0.183 nan 8.230 nan 0.000 0.435 66 M N -1.177 118.068 119.600 -0.592 0.000 2.267 66 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 66 M C 2.127 178.306 176.300 -0.203 0.000 1.063 66 M CA 1.461 56.489 55.300 -0.452 0.000 1.090 66 M CB -1.602 30.706 32.600 -0.486 0.000 1.392 66 M HN 0.220 nan 8.290 nan 0.000 0.422 67 T N 0.536 114.994 114.554 -0.160 0.000 2.901 67 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 67 T C 1.820 176.515 174.700 -0.008 0.000 1.035 67 T CA 0.685 62.750 62.100 -0.058 0.000 1.142 67 T CB -0.081 68.755 68.868 -0.052 0.000 0.869 67 T HN 0.452 nan 8.240 nan 0.000 0.442 68 L N 1.169 122.355 121.223 -0.062 0.000 2.079 68 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 68 L C 2.503 179.425 176.870 0.087 0.000 1.081 68 L CA 1.831 56.647 54.840 -0.039 0.000 0.752 68 L CB -0.572 41.432 42.059 -0.093 0.000 0.896 68 L HN 0.211 nan 8.230 nan 0.000 0.433 69 A N -0.502 122.327 122.820 0.014 0.000 1.841 69 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 69 A C 2.312 179.949 177.584 0.088 0.000 1.199 69 A CA 2.501 54.560 52.037 0.036 0.000 0.621 69 A CB -1.457 17.510 19.000 -0.055 0.000 0.835 69 A HN 0.493 nan 8.150 nan 0.000 0.445 70 T N -1.536 113.052 114.554 0.057 0.000 2.597 70 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 70 T C 1.478 176.256 174.700 0.130 0.000 1.053 70 T CA 2.079 64.219 62.100 0.066 0.000 1.165 70 T CB -0.445 68.451 68.868 0.046 0.000 0.863 70 T HN 0.706 nan 8.240 nan 0.000 0.427 71 W N 0.961 122.240 121.300 -0.034 0.000 2.325 71 W HA -0.187 4.473 4.660 -0.000 0.000 0.299 71 W C 2.056 178.563 176.519 -0.020 0.000 1.215 71 W CA 0.740 58.070 57.345 -0.025 0.000 1.244 71 W CB -0.534 28.911 29.460 -0.025 0.000 1.140 71 W HN -0.005 nan 8.180 nan 0.000 0.523 72 V N 1.323 121.566 119.914 0.549 0.000 2.261 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 72 V C 2.346 178.402 176.094 -0.062 0.000 1.047 72 V CA 2.283 64.772 62.300 0.315 0.000 1.015 72 V CB -1.483 30.543 31.823 0.338 0.000 0.642 72 V HN 0.404 nan 8.190 nan 0.000 0.446 73 G N -1.113 107.678 108.800 -0.015 0.000 2.807 73 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.207 73 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.207 73 G C 0.923 175.747 174.900 -0.127 0.000 1.151 73 G CA 0.520 45.585 45.100 -0.058 0.000 0.800 73 G HN 0.619 nan 8.290 nan 0.000 0.523 74 N N -0.505 118.049 118.700 -0.243 0.000 2.143 74 N HA 0.075 4.815 4.740 -0.000 0.000 0.229 74 N C 0.310 175.542 175.510 -0.465 0.000 1.294 74 N CA -0.181 52.696 53.050 -0.288 0.000 0.883 74 N CB 0.497 38.843 38.487 -0.236 0.000 1.148 74 N HN 0.135 nan 8.380 nan 0.000 0.511 75 N N 0.159 118.475 118.700 -0.640 0.000 2.008 75 N HA 0.113 4.853 4.740 -0.000 0.000 0.228 75 N C -0.764 174.472 175.510 -0.456 0.000 1.375 75 N CA -0.043 52.568 53.050 -0.731 0.000 0.856 75 N CB 1.571 39.119 38.487 -1.565 0.000 1.096 75 N HN -0.016 nan 8.380 nan 0.000 0.489 76 L N 2.354 123.376 121.223 -0.336 0.000 2.276 76 L HA 0.201 4.541 4.340 -0.000 0.000 0.286 76 L C 1.223 178.025 176.870 -0.114 0.000 1.061 76 L CA 0.046 54.795 54.840 -0.152 0.000 0.807 76 L CB 1.455 43.473 42.059 -0.069 0.000 1.177 76 L HN -0.002 nan 8.230 nan 0.000 0.429 77 E N 0.764 120.916 120.200 -0.079 0.000 2.011 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 77 E C 0.196 176.772 176.600 -0.040 0.000 0.980 77 E CA 0.462 56.827 56.400 -0.059 0.000 0.814 77 E CB -0.281 29.393 29.700 -0.044 0.000 0.775 77 E HN 0.553 nan 8.360 nan 0.000 0.454 78 D N 2.210 122.594 120.400 -0.027 0.000 2.451 78 D HA -0.047 4.593 4.640 -0.000 0.000 0.254 78 D C -1.507 174.783 176.300 -0.016 0.000 1.204 78 D CA -1.400 52.590 54.000 -0.016 0.000 0.896 78 D CB 0.958 41.753 40.800 -0.008 0.000 1.136 78 D HN -0.080 nan 8.370 nan 0.000 0.499 79 P HA -0.109 nan 4.420 nan 0.000 0.214 79 P C 1.207 178.506 177.300 -0.001 0.000 1.162 79 P CA 1.319 64.412 63.100 -0.012 0.000 0.871 79 P CB -0.062 31.631 31.700 -0.012 0.000 0.783 80 A N 1.151 123.972 122.820 0.001 0.000 1.940 80 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 80 A C 2.539 180.130 177.584 0.012 0.000 1.190 80 A CA 3.321 55.362 52.037 0.007 0.000 0.647 80 A CB -1.783 17.220 19.000 0.006 0.000 0.821 80 A HN 0.452 nan 8.150 nan 0.000 0.457 81 S N 0.238 115.944 115.700 0.009 0.000 2.371 81 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 81 S C 2.088 176.701 174.600 0.022 0.000 1.029 81 S CA 1.202 59.410 58.200 0.014 0.000 0.978 81 S CB -0.573 62.633 63.200 0.010 0.000 0.833 81 S HN 0.794 nan 8.310 nan 0.000 0.466 82 R N 2.081 122.590 120.500 0.015 0.000 2.103 82 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 82 R C 1.392 177.713 176.300 0.034 0.000 1.132 82 R CA 2.302 58.414 56.100 0.020 0.000 0.925 82 R CB -1.199 29.097 30.300 -0.006 0.000 0.842 82 R HN 0.294 nan 8.270 nan 0.000 0.430 83 D N 0.556 120.972 120.400 0.026 0.000 2.311 83 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 83 D C 1.825 178.155 176.300 0.049 0.000 0.972 83 D CA 0.671 54.692 54.000 0.034 0.000 0.887 83 D CB -0.067 40.748 40.800 0.025 0.000 0.915 83 D HN 0.206 nan 8.370 nan 0.000 0.497 84 L N 0.352 121.604 121.223 0.047 0.000 2.023 84 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 84 L C 2.417 179.341 176.870 0.091 0.000 1.073 84 L CA 1.095 55.969 54.840 0.057 0.000 0.745 84 L CB -0.868 41.212 42.059 0.034 0.000 0.900 84 L HN -0.133 nan 8.230 nan 0.000 0.435 85 V N -0.625 119.338 119.914 0.081 0.000 2.233 85 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 85 V C 2.479 178.658 176.094 0.141 0.000 1.050 85 V CA 1.819 64.187 62.300 0.113 0.000 1.010 85 V CB -0.321 31.561 31.823 0.098 0.000 0.637 85 V HN 0.327 nan 8.190 nan 0.000 0.444 86 V N 0.500 120.474 119.914 0.100 0.000 2.909 86 V HA -0.268 3.852 4.120 -0.000 0.000 0.265 86 V C 1.927 178.070 176.094 0.081 0.000 1.128 86 V CA 2.239 64.588 62.300 0.080 0.000 1.149 86 V CB -1.217 30.640 31.823 0.056 0.000 0.725 86 V HN 0.553 nan 8.190 nan 0.000 0.511 87 N N -1.211 117.553 118.700 0.106 0.000 2.571 87 N HA 0.035 4.775 4.740 -0.000 0.000 0.195 87 N C 1.540 177.119 175.510 0.115 0.000 1.040 87 N CA 0.545 53.653 53.050 0.097 0.000 0.890 87 N CB -0.334 38.206 38.487 0.088 0.000 1.233 87 N HN 0.488 nan 8.380 nan 0.000 0.435 88 Y N 1.195 121.518 120.300 0.038 0.000 2.228 88 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 88 Y C 1.662 177.591 175.900 0.049 0.000 1.178 88 Y CA 1.370 59.493 58.100 0.039 0.000 1.202 88 Y CB -0.220 38.258 38.460 0.030 0.000 0.974 88 Y HN -0.144 nan 8.280 nan 0.000 0.527 89 V N 0.420 120.385 119.914 0.086 0.000 2.261 89 V HA -0.267 3.853 4.120 -0.000 0.000 0.235 89 V C 1.872 177.966 176.094 -0.001 0.000 1.044 89 V CA 1.995 64.294 62.300 -0.002 0.000 1.007 89 V CB -0.897 30.943 31.823 0.028 0.000 0.647 89 V HN 0.364 nan 8.190 nan 0.000 0.462 90 N N -1.036 117.684 118.700 0.034 0.000 2.484 90 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 90 N C 1.305 176.912 175.510 0.162 0.000 1.033 90 N CA 1.807 54.925 53.050 0.113 0.000 0.906 90 N CB 0.073 38.609 38.487 0.081 0.000 0.947 90 N HN 0.519 nan 8.380 nan 0.000 0.448 91 T N -1.977 112.616 114.554 0.066 0.000 3.232 91 T HA 0.159 4.509 4.350 -0.000 0.000 0.259 91 T C 1.152 175.820 174.700 -0.054 0.000 0.987 91 T CA -0.217 61.898 62.100 0.025 0.000 1.096 91 T CB 0.071 68.948 68.868 0.013 0.000 1.131 91 T HN 0.192 nan 8.240 nan 0.000 0.445 92 N N 2.191 120.777 118.700 -0.191 0.000 2.124 92 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 92 N C 2.079 177.441 175.510 -0.246 0.000 1.045 92 N CA 1.170 54.044 53.050 -0.293 0.000 0.846 92 N CB -0.236 37.886 38.487 -0.609 0.000 1.020 92 N HN 0.255 nan 8.380 nan 0.000 0.432 93 M N 1.166 120.575 119.600 -0.318 0.000 2.108 93 M HA -0.118 4.362 4.480 -0.000 0.000 0.257 93 M C 2.433 178.765 176.300 0.054 0.000 1.071 93 M CA 1.720 56.961 55.300 -0.098 0.000 1.093 93 M CB -1.662 30.924 32.600 -0.022 0.000 1.345 93 M HN 0.219 nan 8.290 nan 0.000 0.403 94 G N 1.524 110.416 108.800 0.153 0.000 2.599 94 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 94 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 94 G C 1.585 176.413 174.900 -0.120 0.000 1.193 94 G CA 1.424 46.588 45.100 0.107 0.000 0.778 94 G HN 0.490 nan 8.290 nan 0.000 0.589 95 L N 0.272 121.419 121.223 -0.126 0.000 1.991 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.221 95 L C 2.833 179.568 176.870 -0.225 0.000 1.079 95 L CA 2.850 57.567 54.840 -0.205 0.000 0.778 95 L CB -0.399 41.534 42.059 -0.210 0.000 0.893 95 L HN 0.235 nan 8.230 nan 0.000 0.437 96 K N -0.558 119.755 120.400 -0.145 0.000 2.020 96 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 96 K C 2.028 178.590 176.600 -0.062 0.000 1.050 96 K CA 2.000 58.230 56.287 -0.095 0.000 0.929 96 K CB -0.229 32.250 32.500 -0.035 0.000 0.714 96 K HN 0.293 nan 8.250 nan 0.000 0.443 97 I N 1.534 122.070 120.570 -0.058 0.000 2.151 97 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 97 I C 2.162 178.213 176.117 -0.110 0.000 1.080 97 I CA 1.544 62.798 61.300 -0.076 0.000 1.339 97 I CB -1.003 36.866 38.000 -0.219 0.000 1.039 97 I HN 0.237 nan 8.210 nan 0.000 0.409 98 R N 0.203 120.595 120.500 -0.180 0.000 2.112 98 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 98 R C 2.165 178.550 176.300 0.143 0.000 1.137 98 R CA 1.684 57.734 56.100 -0.082 0.000 0.944 98 R CB -0.556 29.660 30.300 -0.140 0.000 0.857 98 R HN 0.578 nan 8.270 nan 0.000 0.435 99 Q N 0.429 120.248 119.800 0.031 0.000 1.967 99 Q HA -0.235 4.105 4.340 -0.000 0.000 0.210 99 Q C 2.256 178.541 176.000 0.475 0.000 1.005 99 Q CA 1.585 57.575 55.803 0.310 0.000 0.862 99 Q CB -0.440 28.353 28.738 0.092 0.000 0.939 99 Q HN 0.136 nan 8.270 nan 0.000 0.417 100 L N 0.744 122.136 121.223 0.282 0.000 1.952 100 L HA -0.293 4.046 4.340 -0.000 0.000 0.231 100 L C 2.396 179.410 176.870 0.240 0.000 1.088 100 L CA 1.766 56.721 54.840 0.191 0.000 0.802 100 L CB -1.293 40.811 42.059 0.075 0.000 0.903 100 L HN 0.350 nan 8.230 nan 0.000 0.439 101 L N -1.993 119.329 121.223 0.166 0.000 2.119 101 L HA -0.366 3.974 4.340 -0.000 0.000 0.226 101 L C 2.360 179.341 176.870 0.186 0.000 1.093 101 L CA 2.710 57.623 54.840 0.123 0.000 0.806 101 L CB -1.036 41.047 42.059 0.040 0.000 0.902 101 L HN 0.622 nan 8.230 nan 0.000 0.444 102 W N 0.143 121.499 121.300 0.093 0.000 2.381 102 W HA -0.285 4.375 4.660 0.000 0.000 0.323 102 W C 2.665 179.213 176.519 0.049 0.000 1.194 102 W CA 1.555 58.940 57.345 0.067 0.000 1.296 102 W CB -0.996 28.540 29.460 0.127 0.000 1.175 102 W HN 0.087 nan 8.180 nan 0.000 0.465 103 F N 0.871 121.056 119.950 0.393 0.000 2.111 103 F HA -0.380 4.147 4.527 -0.000 0.000 0.300 103 F C 2.511 178.136 175.800 -0.292 0.000 1.088 103 F CA 2.737 60.710 58.000 -0.045 0.000 1.243 103 F CB -0.806 38.342 39.000 0.246 0.000 0.996 103 F HN 0.019 nan 8.300 nan 0.000 0.483 104 H N -0.243 118.769 119.070 -0.097 0.000 2.317 104 H HA 0.026 4.582 4.556 -0.000 0.000 0.304 104 H C 2.606 177.656 175.328 -0.464 0.000 1.067 104 H CA 1.802 57.694 56.048 -0.260 0.000 1.352 104 H CB -0.813 28.886 29.762 -0.105 0.000 1.398 104 H HN 0.302 nan 8.280 nan 0.000 0.510 105 I N 0.439 120.849 120.570 -0.266 0.000 2.236 105 I HA -0.309 3.861 4.170 -0.000 0.000 0.249 105 I C 2.381 178.231 176.117 -0.446 0.000 1.102 105 I CA 1.210 62.253 61.300 -0.428 0.000 1.365 105 I CB -0.116 37.731 38.000 -0.256 0.000 1.051 105 I HN 0.092 nan 8.210 nan 0.000 0.420 106 S N -0.501 114.850 115.700 -0.582 0.000 2.368 106 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 106 S C 2.107 176.430 174.600 -0.462 0.000 1.029 106 S CA 1.389 59.201 58.200 -0.646 0.000 0.988 106 S CB -0.308 62.064 63.200 -1.380 0.000 0.838 106 S HN 0.515 nan 8.310 nan 0.000 0.462 107 C N 1.286 120.198 119.300 -0.647 0.000 2.462 107 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 107 C C 2.460 177.193 174.990 -0.428 0.000 1.253 107 C CA 0.251 58.922 59.018 -0.578 0.000 1.713 107 C CB -1.462 25.737 27.740 -0.901 0.000 2.049 107 C HN 0.525 nan 8.230 nan 0.000 0.477 108 L N 0.522 121.444 121.223 -0.501 0.000 2.263 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 108 L C 2.337 179.151 176.870 -0.095 0.000 1.111 108 L CA 1.604 56.255 54.840 -0.314 0.000 0.773 108 L CB -0.799 40.908 42.059 -0.586 0.000 0.906 108 L HN 0.494 nan 8.230 nan 0.000 0.439 109 T N -1.913 112.584 114.554 -0.096 0.000 3.037 109 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 109 T C 0.914 175.386 174.700 -0.381 0.000 1.073 109 T CA 0.516 62.544 62.100 -0.120 0.000 1.091 109 T CB 0.172 69.014 68.868 -0.043 0.000 0.935 109 T HN 0.139 nan 8.240 nan 0.000 0.488 110 F N 0.450 120.278 119.950 -0.203 0.000 2.880 110 F HA 0.502 5.029 4.527 -0.000 0.000 0.346 110 F C 1.099 176.807 175.800 -0.154 0.000 1.054 110 F CA -0.398 57.500 58.000 -0.170 0.000 1.151 110 F CB 0.789 39.669 39.000 -0.201 0.000 1.066 110 F HN 0.144 nan 8.300 nan 0.000 0.566 111 G N 1.049 109.837 108.800 -0.021 0.000 3.444 111 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.685 111 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.685 111 G C 0.341 175.205 174.900 -0.060 0.000 1.145 111 G CA -0.463 44.607 45.100 -0.050 0.000 0.973 111 G HN 0.145 nan 8.290 nan 0.000 0.525 112 R N 0.471 120.940 120.500 -0.052 0.000 2.189 112 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 112 R C 2.415 178.761 176.300 0.077 0.000 1.134 112 R CA 2.571 58.704 56.100 0.054 0.000 0.954 112 R CB -0.142 30.304 30.300 0.242 0.000 0.890 112 R HN 0.689 nan 8.270 nan 0.000 0.443 113 E N -0.410 119.836 120.200 0.077 0.000 2.000 113 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 113 E C 2.058 178.699 176.600 0.068 0.000 1.011 113 E CA 2.042 58.489 56.400 0.079 0.000 0.836 113 E CB -0.884 28.855 29.700 0.066 0.000 0.778 113 E HN 0.366 nan 8.360 nan 0.000 0.462 114 T N 1.875 116.458 114.554 0.050 0.000 2.594 114 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 114 T C 2.115 176.840 174.700 0.043 0.000 1.070 114 T CA 2.194 64.322 62.100 0.047 0.000 1.166 114 T CB -0.822 68.072 68.868 0.044 0.000 0.862 114 T HN -0.027 nan 8.240 nan 0.000 0.436 115 V N 1.469 121.367 119.914 -0.026 0.000 2.231 115 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 115 V C 2.572 178.739 176.094 0.122 0.000 1.058 115 V CA 1.929 64.192 62.300 -0.061 0.000 1.022 115 V CB -0.779 30.874 31.823 -0.283 0.000 0.640 115 V HN 0.442 nan 8.190 nan 0.000 0.445 116 L N -0.671 120.629 121.223 0.129 0.000 1.990 116 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 116 L C 2.562 179.519 176.870 0.146 0.000 1.072 116 L CA 2.136 57.074 54.840 0.164 0.000 0.755 116 L CB -0.799 41.352 42.059 0.153 0.000 0.889 116 L HN 0.396 nan 8.230 nan 0.000 0.432 117 E N -0.796 119.486 120.200 0.137 0.000 2.049 117 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 117 E C 2.018 178.742 176.600 0.207 0.000 1.007 117 E CA 1.907 58.394 56.400 0.144 0.000 0.809 117 E CB -0.363 29.409 29.700 0.121 0.000 0.749 117 E HN 0.367 nan 8.360 nan 0.000 0.450 118 Y N 1.660 122.002 120.300 0.070 0.000 2.029 118 Y HA -0.347 4.203 4.550 -0.000 0.000 0.269 118 Y C 1.903 177.903 175.900 0.166 0.000 1.201 118 Y CA 1.880 60.037 58.100 0.095 0.000 1.115 118 Y CB -0.778 37.719 38.460 0.062 0.000 0.945 118 Y HN -0.018 nan 8.280 nan 0.000 0.497 119 L N -1.031 120.254 121.223 0.103 0.000 1.951 119 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 119 L C 2.424 179.387 176.870 0.155 0.000 1.078 119 L CA 2.137 56.958 54.840 -0.031 0.000 0.778 119 L CB -1.427 40.611 42.059 -0.036 0.000 0.893 119 L HN 0.141 nan 8.230 nan 0.000 0.436 120 V N -1.117 118.904 119.914 0.177 0.000 2.313 120 V HA -0.355 3.765 4.120 -0.000 0.000 0.253 120 V C 2.612 178.859 176.094 0.256 0.000 1.070 120 V CA 2.234 64.729 62.300 0.326 0.000 1.057 120 V CB -0.933 31.019 31.823 0.215 0.000 0.653 120 V HN 0.385 nan 8.190 nan 0.000 0.450 121 S N -0.676 115.126 115.700 0.171 0.000 2.356 121 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 121 S C 1.760 176.417 174.600 0.097 0.000 1.032 121 S CA 1.899 60.177 58.200 0.131 0.000 1.005 121 S CB -0.437 62.856 63.200 0.154 0.000 0.867 121 S HN 0.629 nan 8.310 nan 0.000 0.449 122 F N 2.267 122.121 119.950 -0.159 0.000 2.134 122 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 122 F C 2.118 177.900 175.800 -0.031 0.000 1.097 122 F CA 1.241 59.097 58.000 -0.240 0.000 1.264 122 F CB -1.071 37.514 39.000 -0.693 0.000 1.001 122 F HN 0.223 nan 8.300 nan 0.000 0.479 123 G N 0.627 109.593 108.800 0.276 0.000 2.721 123 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 123 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 123 G C 1.767 176.622 174.900 -0.076 0.000 1.265 123 G CA 2.112 47.234 45.100 0.037 0.000 0.796 123 G HN 0.324 nan 8.290 nan 0.000 0.620 124 V N 0.207 120.095 119.914 -0.044 0.000 2.233 124 V HA -0.335 3.785 4.120 -0.000 0.000 0.256 124 V C 2.240 178.324 176.094 -0.017 0.000 1.069 124 V CA 2.768 65.047 62.300 -0.035 0.000 1.054 124 V CB -1.044 30.795 31.823 0.026 0.000 0.664 124 V HN 0.663 nan 8.190 nan 0.000 0.453 125 W N 0.066 121.225 121.300 -0.235 0.000 2.277 125 W HA -0.271 4.389 4.660 -0.000 0.000 0.330 125 W C 2.435 178.765 176.519 -0.314 0.000 1.263 125 W CA 2.231 59.405 57.345 -0.286 0.000 1.211 125 W CB -0.531 28.683 29.460 -0.411 0.000 1.167 125 W HN 0.133 nan 8.180 nan 0.000 0.459 126 I N 1.261 121.813 120.570 -0.030 0.000 2.145 126 I HA -0.366 3.804 4.170 -0.000 0.000 0.244 126 I C 2.462 178.413 176.117 -0.277 0.000 1.075 126 I CA 2.092 63.240 61.300 -0.253 0.000 1.332 126 I CB -1.277 36.758 38.000 0.058 0.000 1.033 126 I HN 0.220 nan 8.210 nan 0.000 0.410 127 R N -0.402 119.979 120.500 -0.198 0.000 2.200 127 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 127 R C 0.534 176.722 176.300 -0.187 0.000 1.127 127 R CA 0.613 56.601 56.100 -0.186 0.000 0.989 127 R CB -0.430 29.755 30.300 -0.192 0.000 0.869 127 R HN 0.329 nan 8.270 nan 0.000 0.459 128 T N 3.372 117.785 114.554 -0.235 0.000 2.784 128 T HA 0.110 4.460 4.350 -0.000 0.000 0.291 128 T C -2.340 172.231 174.700 -0.214 0.000 0.942 128 T CA -1.083 60.894 62.100 -0.206 0.000 1.161 128 T CB 1.082 69.802 68.868 -0.246 0.000 0.885 128 T HN -0.037 nan 8.240 nan 0.000 0.534 129 P HA -0.015 nan 4.420 nan 0.000 0.263 129 P C -1.468 175.725 177.300 -0.179 0.000 1.175 129 P CA -1.173 61.863 63.100 -0.107 0.000 0.761 129 P CB 0.185 31.883 31.700 -0.005 0.000 0.794 130 P HA -0.358 nan 4.420 nan 0.000 0.217 130 P C 1.161 178.281 177.300 -0.300 0.000 1.162 130 P CA 2.408 65.352 63.100 -0.259 0.000 0.901 130 P CB -0.440 31.139 31.700 -0.203 0.000 0.793 131 A N -0.969 121.618 122.820 -0.388 0.000 2.023 131 A HA -0.230 4.090 4.320 -0.000 0.000 0.223 131 A C 1.696 178.715 177.584 -0.942 0.000 1.180 131 A CA 2.342 53.947 52.037 -0.721 0.000 0.659 131 A CB -1.675 16.748 19.000 -0.962 0.000 0.817 131 A HN 0.334 nan 8.150 nan 0.000 0.466 132 Y N -2.598 117.626 120.300 -0.126 0.000 2.448 132 Y HA 0.295 4.845 4.550 -0.000 0.000 0.257 132 Y C 0.814 176.618 175.900 -0.160 0.000 1.089 132 Y CA -0.464 57.566 58.100 -0.117 0.000 1.245 132 Y CB 0.119 38.520 38.460 -0.099 0.000 1.282 132 Y HN 0.222 nan 8.280 nan 0.000 0.529 133 R N 4.491 124.888 120.500 -0.173 0.000 2.446 133 R HA 0.081 4.421 4.340 -0.000 0.000 0.325 133 R C -2.359 173.815 176.300 -0.210 0.000 0.997 133 R CA -1.241 54.626 56.100 -0.388 0.000 1.010 133 R CB 0.006 29.855 30.300 -0.752 0.000 0.946 133 R HN 0.022 nan 8.270 nan 0.000 0.422 134 P HA -0.044 nan 4.420 nan 0.000 0.273 134 P C -2.137 175.301 177.300 0.231 0.000 1.252 134 P CA -0.834 62.348 63.100 0.137 0.000 0.809 134 P CB 0.075 31.894 31.700 0.198 0.000 1.017 135 P HA -0.103 nan 4.420 nan 0.000 0.208 135 P C 0.336 177.754 177.300 0.197 0.000 1.203 135 P CA 1.283 64.478 63.100 0.158 0.000 0.920 135 P CB -0.402 31.355 31.700 0.096 0.000 0.769 136 N N 0.785 119.565 118.700 0.132 0.000 2.483 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.269 136 N C -0.137 175.363 175.510 -0.017 0.000 1.209 136 N CA -0.365 52.717 53.050 0.052 0.000 0.969 136 N CB 1.208 39.708 38.487 0.021 0.000 1.173 136 N HN 0.139 nan 8.380 nan 0.000 0.475 137 A N 0.508 123.149 122.820 -0.297 0.000 2.395 137 A HA 0.744 5.064 4.320 -0.000 0.000 0.286 137 A C -2.504 174.813 177.584 -0.444 0.000 1.208 137 A CA -1.417 50.065 52.037 -0.926 0.000 0.843 137 A CB 0.173 18.028 19.000 -1.910 0.000 1.379 137 A HN 0.533 nan 8.150 nan 0.000 0.449 138 P HA 0.588 nan 4.420 nan 0.000 0.273 138 P C -0.692 176.752 177.300 0.241 0.000 1.250 138 P CA -0.087 63.044 63.100 0.051 0.000 0.793 138 P CB 0.664 32.488 31.700 0.206 0.000 1.011 139 I N -1.350 119.304 120.570 0.139 0.000 2.661 139 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 139 I C -1.801 174.085 176.117 -0.385 0.000 1.734 139 I CA -0.820 60.394 61.300 -0.144 0.000 1.018 139 I CB 0.806 38.776 38.000 -0.050 0.000 1.532 139 I HN 0.089 nan 8.210 nan 0.000 0.488 140 L N 5.583 126.376 121.223 -0.718 0.000 2.395 140 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 140 L C 0.358 177.008 176.870 -0.366 0.000 1.133 140 L CA -0.097 54.300 54.840 -0.739 0.000 0.812 140 L CB 1.030 42.119 42.059 -1.617 0.000 1.125 140 L HN 0.796 nan 8.230 nan 0.000 0.452 141 S N -0.264 115.475 115.700 0.065 0.000 3.241 141 S HA 0.442 4.912 4.470 -0.000 0.000 0.305 141 S C -1.302 173.456 174.600 0.264 0.000 1.234 141 S CA -0.352 58.011 58.200 0.272 0.000 1.238 141 S CB 1.751 64.993 63.200 0.070 0.000 1.504 141 S HN 0.693 nan 8.310 nan 0.000 0.508 142 T N 1.773 116.392 114.554 0.109 0.000 3.348 142 T HA 0.506 4.856 4.350 -0.000 0.000 0.328 142 T C -1.282 173.433 174.700 0.026 0.000 0.913 142 T CA -0.283 61.845 62.100 0.046 0.000 1.043 142 T CB 1.174 70.039 68.868 -0.005 0.000 1.021 142 T HN 0.345 nan 8.240 nan 0.000 0.461 143 L N 0.000 121.237 121.223 0.024 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.850 54.840 0.016 0.000 0.813 143 L CB 0.000 42.070 42.059 0.018 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502