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 2qva_1_D DATA FIRST_RESID 5 DATA SEQUENCE VNLDIFSNYQ KYIDNEQEVR ENIRIVVREI EHLSKEAQIK LQIIHSDLSQ DATA SEQUENCE ISAACGLARK QVELCAQKYQ KLAELVPAGQ YYRYSDHWTF ITQRLIFIIA DATA SEQUENCE LVIYLEAGFL VTRETVAEML GLKISQSEGF HLDVEDYLLG ILQLASELSR DATA SEQUENCE FATNSVTMGD YERSLNISHF IGDLNTGFRL LN 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 0.000 176.137 176.094 0.072 0.000 1.182 5 V CA 0.000 62.337 62.300 0.062 0.000 1.235 5 V CB 0.000 31.862 31.823 0.064 0.000 1.184 6 N N 5.805 124.556 118.700 0.085 0.000 2.426 6 N HA 0.439 5.177 4.740 -0.002 0.000 0.257 6 N C 0.466 176.070 175.510 0.155 0.000 1.002 6 N CA -0.416 52.679 53.050 0.074 0.000 0.942 6 N CB 1.351 39.849 38.487 0.018 0.000 1.112 6 N HN 0.748 nan 8.380 nan 0.000 0.499 7 L N 2.214 123.516 121.223 0.130 0.000 2.718 7 L HA 0.131 4.469 4.340 -0.002 0.000 0.242 7 L C 0.264 177.223 176.870 0.148 0.000 1.203 7 L CA 0.231 55.174 54.840 0.173 0.000 1.011 7 L CB -0.115 41.987 42.059 0.071 0.000 1.250 7 L HN 0.550 nan 8.230 nan 0.000 0.437 8 D N -0.375 120.075 120.400 0.083 0.000 2.504 8 D HA 0.041 4.680 4.640 -0.002 0.000 0.276 8 D C 2.088 178.317 176.300 -0.120 0.000 1.073 8 D CA 0.415 54.412 54.000 -0.004 0.000 0.905 8 D CB 0.395 41.181 40.800 -0.025 0.000 1.350 8 D HN 0.377 nan 8.370 nan 0.000 0.496 9 I N -1.557 118.880 120.570 -0.222 0.000 2.700 9 I HA -0.122 4.047 4.170 -0.002 0.000 0.261 9 I C 1.651 177.346 176.117 -0.704 0.000 1.219 9 I CA 1.034 62.010 61.300 -0.540 0.000 1.463 9 I CB -0.447 37.228 38.000 -0.542 0.000 1.092 9 I HN -0.237 nan 8.210 nan 0.000 0.452 10 F N 1.129 120.971 119.950 -0.181 0.000 2.335 10 F HA 0.043 4.568 4.527 -0.002 0.000 0.296 10 F C 2.677 178.457 175.800 -0.034 0.000 1.091 10 F CA 0.963 58.928 58.000 -0.058 0.000 1.399 10 F CB -0.394 38.608 39.000 0.004 0.000 1.067 10 F HN -0.002 nan 8.300 nan 0.000 0.520 11 S N -0.218 115.536 115.700 0.090 0.000 2.406 11 S HA -0.096 4.373 4.470 -0.002 0.000 0.228 11 S C 1.500 176.118 174.600 0.029 0.000 1.020 11 S CA 0.816 59.055 58.200 0.065 0.000 0.965 11 S CB -0.233 62.989 63.200 0.037 0.000 0.798 11 S HN 0.275 nan 8.310 nan 0.000 0.488 12 N N 0.200 118.850 118.700 -0.083 0.000 2.383 12 N HA 0.128 4.867 4.740 -0.002 0.000 0.192 12 N C 0.004 175.535 175.510 0.036 0.000 1.141 12 N CA 0.334 53.337 53.050 -0.077 0.000 0.851 12 N CB 0.090 38.472 38.487 -0.175 0.000 0.976 12 N HN 0.385 nan 8.380 nan 0.000 0.465 13 Y N 0.410 120.735 120.300 0.043 0.000 2.483 13 Y HA 0.147 4.696 4.550 -0.002 0.000 0.258 13 Y C 2.242 178.233 175.900 0.152 0.000 1.083 13 Y CA -0.085 58.047 58.100 0.054 0.000 1.283 13 Y CB -0.198 38.247 38.460 -0.025 0.000 1.178 13 Y HN 0.189 nan 8.280 nan 0.000 0.515 14 Q N 0.706 120.677 119.800 0.284 0.000 2.297 14 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 14 Q C 1.185 177.297 176.000 0.186 0.000 0.962 14 Q CA 1.347 57.279 55.803 0.214 0.000 0.879 14 Q CB -0.083 28.750 28.738 0.159 0.000 0.947 14 Q HN 0.274 nan 8.270 nan 0.000 0.462 15 K N -0.543 119.971 120.400 0.190 0.000 2.366 15 K HA -0.080 4.238 4.320 -0.002 0.000 0.198 15 K C 1.513 178.229 176.600 0.194 0.000 1.044 15 K CA 0.826 57.206 56.287 0.156 0.000 0.973 15 K CB 0.030 32.604 32.500 0.124 0.000 0.767 15 K HN 0.333 nan 8.250 nan 0.000 0.475 16 Y N 0.009 120.377 120.300 0.114 0.000 2.301 16 Y HA 0.049 4.598 4.550 -0.003 0.000 0.295 16 Y C 1.603 177.547 175.900 0.073 0.000 1.126 16 Y CA 0.799 58.955 58.100 0.094 0.000 1.154 16 Y CB 0.120 38.644 38.460 0.108 0.000 1.075 16 Y HN -0.157 nan 8.280 nan 0.000 0.534 17 I N 0.921 121.690 120.570 0.332 0.000 3.010 17 I HA -0.213 3.955 4.170 -0.002 0.000 0.271 17 I C 1.321 177.476 176.117 0.063 0.000 1.293 17 I CA 1.345 62.757 61.300 0.187 0.000 1.452 17 I CB -0.221 37.921 38.000 0.236 0.000 1.082 17 I HN 0.350 nan 8.210 nan 0.000 0.484 18 D N -0.109 120.324 120.400 0.054 0.000 2.355 18 D HA -0.110 4.528 4.640 -0.002 0.000 0.233 18 D C 1.902 178.196 176.300 -0.010 0.000 0.997 18 D CA 0.833 54.853 54.000 0.033 0.000 0.920 18 D CB -0.156 40.674 40.800 0.050 0.000 1.063 18 D HN 0.080 nan 8.370 nan 0.000 0.465 19 N N 0.380 119.063 118.700 -0.029 0.000 2.096 19 N HA -0.256 4.482 4.740 -0.002 0.000 0.195 19 N C 1.532 176.977 175.510 -0.109 0.000 1.017 19 N CA 1.712 54.723 53.050 -0.065 0.000 0.870 19 N CB 0.018 38.461 38.487 -0.074 0.000 1.024 19 N HN 0.055 nan 8.380 nan 0.000 0.434 20 E N -0.181 119.913 120.200 -0.177 0.000 2.107 20 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 20 E C 1.739 178.317 176.600 -0.038 0.000 0.982 20 E CA 0.949 57.264 56.400 -0.143 0.000 0.809 20 E CB -0.140 29.418 29.700 -0.238 0.000 0.756 20 E HN 0.352 nan 8.360 nan 0.000 0.459 21 Q N 0.229 120.015 119.800 -0.023 0.000 2.226 21 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 21 Q C 1.819 177.813 176.000 -0.011 0.000 0.975 21 Q CA 1.152 56.958 55.803 0.005 0.000 0.866 21 Q CB 0.057 28.804 28.738 0.014 0.000 0.915 21 Q HN 0.497 nan 8.270 nan 0.000 0.440 22 E N -0.517 119.665 120.200 -0.030 0.000 2.042 22 E HA -0.083 4.266 4.350 -0.002 0.000 0.189 22 E C 2.129 178.691 176.600 -0.064 0.000 0.974 22 E CA 0.553 56.929 56.400 -0.039 0.000 0.806 22 E CB 0.339 30.017 29.700 -0.037 0.000 0.769 22 E HN 0.050 nan 8.360 nan 0.000 0.451 23 V N 1.504 121.369 119.914 -0.082 0.000 2.220 23 V HA -0.350 3.769 4.120 -0.002 0.000 0.250 23 V C 2.552 178.548 176.094 -0.162 0.000 1.056 23 V CA 2.419 64.635 62.300 -0.141 0.000 1.016 23 V CB -0.627 31.096 31.823 -0.166 0.000 0.639 23 V HN 0.261 nan 8.190 nan 0.000 0.446 24 R N -0.351 120.100 120.500 -0.082 0.000 2.117 24 R HA -0.263 4.075 4.340 -0.002 0.000 0.243 24 R C 2.314 178.532 176.300 -0.138 0.000 1.143 24 R CA 2.162 58.217 56.100 -0.076 0.000 0.968 24 R CB -0.239 30.115 30.300 0.089 0.000 0.863 24 R HN 0.606 nan 8.270 nan 0.000 0.444 25 E N 0.260 120.417 120.200 -0.073 0.000 2.046 25 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 25 E C 1.398 177.952 176.600 -0.078 0.000 0.982 25 E CA 1.498 57.865 56.400 -0.055 0.000 0.800 25 E CB -0.184 29.500 29.700 -0.027 0.000 0.756 25 E HN 0.288 nan 8.360 nan 0.000 0.449 26 N N 0.441 119.088 118.700 -0.089 0.000 2.289 26 N HA -0.105 4.633 4.740 -0.002 0.000 0.184 26 N C 1.578 177.021 175.510 -0.111 0.000 1.016 26 N CA 0.788 53.784 53.050 -0.090 0.000 0.872 26 N CB -0.128 38.305 38.487 -0.089 0.000 0.973 26 N HN 0.258 nan 8.380 nan 0.000 0.433 27 I N 0.660 121.136 120.570 -0.156 0.000 2.315 27 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 27 I C 2.302 178.348 176.117 -0.119 0.000 1.117 27 I CA 0.800 62.005 61.300 -0.158 0.000 1.404 27 I CB -0.576 37.269 38.000 -0.259 0.000 1.071 27 I HN 0.155 nan 8.210 nan 0.000 0.419 28 R N 0.631 121.052 120.500 -0.132 0.000 2.075 28 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 28 R C 2.277 178.570 176.300 -0.011 0.000 1.126 28 R CA 1.110 57.192 56.100 -0.030 0.000 0.963 28 R CB 0.074 30.377 30.300 0.005 0.000 0.858 28 R HN 0.195 nan 8.270 nan 0.000 0.435 29 I N 0.313 120.861 120.570 -0.037 0.000 2.127 29 I HA -0.239 3.930 4.170 -0.002 0.000 0.241 29 I C 2.365 178.454 176.117 -0.046 0.000 1.075 29 I CA 1.275 62.553 61.300 -0.037 0.000 1.334 29 I CB -1.124 36.848 38.000 -0.046 0.000 1.040 29 I HN 0.032 nan 8.210 nan 0.000 0.405 30 V N 0.767 120.640 119.914 -0.068 0.000 2.255 30 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 30 V C 2.745 178.782 176.094 -0.095 0.000 1.051 30 V CA 1.480 63.721 62.300 -0.098 0.000 1.018 30 V CB -0.612 31.128 31.823 -0.139 0.000 0.641 30 V HN 0.185 nan 8.190 nan 0.000 0.445 31 V N -0.220 119.661 119.914 -0.055 0.000 2.282 31 V HA -0.325 3.793 4.120 -0.002 0.000 0.249 31 V C 2.603 178.708 176.094 0.018 0.000 1.057 31 V CA 2.496 64.790 62.300 -0.009 0.000 1.032 31 V CB -0.776 31.115 31.823 0.114 0.000 0.645 31 V HN 0.476 nan 8.190 nan 0.000 0.447 32 R N -0.525 119.990 120.500 0.026 0.000 2.170 32 R HA -0.221 4.117 4.340 -0.002 0.000 0.242 32 R C 2.214 178.540 176.300 0.043 0.000 1.145 32 R CA 1.900 58.023 56.100 0.039 0.000 0.984 32 R CB -0.083 30.230 30.300 0.021 0.000 0.869 32 R HN 0.668 nan 8.270 nan 0.000 0.455 33 E N -0.138 120.069 120.200 0.011 0.000 2.051 33 E HA -0.104 4.244 4.350 -0.002 0.000 0.189 33 E C 2.022 178.658 176.600 0.060 0.000 0.979 33 E CA 1.016 57.432 56.400 0.027 0.000 0.803 33 E CB -0.016 29.671 29.700 -0.022 0.000 0.761 33 E HN 0.329 nan 8.360 nan 0.000 0.451 34 I N 1.599 122.165 120.570 -0.006 0.000 2.264 34 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 34 I C 2.641 178.797 176.117 0.065 0.000 1.111 34 I CA 0.989 62.285 61.300 -0.007 0.000 1.382 34 I CB -0.278 37.635 38.000 -0.145 0.000 1.060 34 I HN 0.138 nan 8.210 nan 0.000 0.418 35 E N 0.673 120.920 120.200 0.079 0.000 2.085 35 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 35 E C 2.063 178.731 176.600 0.113 0.000 0.994 35 E CA 1.957 58.419 56.400 0.104 0.000 0.801 35 E CB -0.161 29.600 29.700 0.102 0.000 0.743 35 E HN 0.625 nan 8.360 nan 0.000 0.453 36 H N -0.133 118.953 119.070 0.027 0.000 2.372 36 H HA 0.067 4.622 4.556 -0.002 0.000 0.301 36 H C 2.288 177.631 175.328 0.025 0.000 1.065 36 H CA 1.376 57.438 56.048 0.023 0.000 1.364 36 H CB -0.126 29.643 29.762 0.011 0.000 1.406 36 H HN 0.058 nan 8.280 nan 0.000 0.521 37 L N -0.452 120.810 121.223 0.065 0.000 2.141 37 L HA -0.115 4.223 4.340 -0.002 0.000 0.209 37 L C 2.395 179.258 176.870 -0.012 0.000 1.094 37 L CA 1.162 56.008 54.840 0.011 0.000 0.763 37 L CB -0.343 41.753 42.059 0.062 0.000 0.908 37 L HN 0.258 nan 8.230 nan 0.000 0.437 38 S N -0.156 115.558 115.700 0.024 0.000 2.377 38 S HA -0.131 4.337 4.470 -0.002 0.000 0.223 38 S C 1.931 176.546 174.600 0.024 0.000 1.030 38 S CA 1.016 59.244 58.200 0.047 0.000 0.970 38 S CB -0.047 63.212 63.200 0.098 0.000 0.830 38 S HN 0.244 nan 8.310 nan 0.000 0.473 39 K N 2.203 122.599 120.400 -0.007 0.000 2.097 39 K HA -0.115 4.203 4.320 -0.002 0.000 0.206 39 K C 1.882 178.450 176.600 -0.054 0.000 1.049 39 K CA 1.705 57.980 56.287 -0.019 0.000 0.933 39 K CB -0.269 32.212 32.500 -0.032 0.000 0.717 39 K HN 0.439 nan 8.250 nan 0.000 0.442 40 E N -0.739 119.390 120.200 -0.118 0.000 2.208 40 E HA -0.060 4.288 4.350 -0.002 0.000 0.193 40 E C 1.537 178.108 176.600 -0.050 0.000 0.988 40 E CA 0.957 57.291 56.400 -0.109 0.000 0.828 40 E CB -0.146 29.447 29.700 -0.177 0.000 0.763 40 E HN 0.371 nan 8.360 nan 0.000 0.478 41 A N 0.464 123.266 122.820 -0.030 0.000 2.016 41 A HA -0.106 4.212 4.320 -0.002 0.000 0.217 41 A C 2.114 179.696 177.584 -0.003 0.000 1.162 41 A CA 1.198 53.225 52.037 -0.015 0.000 0.662 41 A CB -0.299 18.698 19.000 -0.005 0.000 0.812 41 A HN 0.389 nan 8.150 nan 0.000 0.450 42 Q N -1.236 118.579 119.800 0.024 0.000 2.339 42 Q HA 0.045 4.383 4.340 -0.002 0.000 0.205 42 Q C 1.578 177.609 176.000 0.053 0.000 0.925 42 Q CA 0.525 56.369 55.803 0.068 0.000 0.898 42 Q CB -0.000 28.813 28.738 0.126 0.000 1.013 42 Q HN 0.474 nan 8.270 nan 0.000 0.504 43 I N 1.152 121.736 120.570 0.024 0.000 2.439 43 I HA -0.208 3.960 4.170 -0.002 0.000 0.251 43 I C 1.834 177.959 176.117 0.014 0.000 1.139 43 I CA 1.197 62.508 61.300 0.018 0.000 1.438 43 I CB -0.010 37.989 38.000 -0.002 0.000 1.085 43 I HN 0.016 nan 8.210 nan 0.000 0.427 44 K N -0.115 120.284 120.400 -0.001 0.000 2.076 44 K HA 0.054 4.372 4.320 -0.002 0.000 0.204 44 K C 2.031 178.621 176.600 -0.017 0.000 1.051 44 K CA 0.911 57.193 56.287 -0.009 0.000 0.949 44 K CB -0.631 31.858 32.500 -0.019 0.000 0.726 44 K HN 0.307 nan 8.250 nan 0.000 0.443 45 L N 1.531 122.739 121.223 -0.025 0.000 2.549 45 L HA -0.185 4.154 4.340 -0.002 0.000 0.230 45 L C 2.298 179.141 176.870 -0.045 0.000 1.162 45 L CA 0.545 55.350 54.840 -0.059 0.000 0.834 45 L CB -0.171 41.843 42.059 -0.074 0.000 0.947 45 L HN 0.167 nan 8.230 nan 0.000 0.452 46 Q N 0.261 120.073 119.800 0.020 0.000 2.061 46 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 46 Q C 2.011 178.059 176.000 0.080 0.000 0.984 46 Q CA 1.716 57.572 55.803 0.088 0.000 0.846 46 Q CB -0.339 28.449 28.738 0.082 0.000 0.902 46 Q HN 0.405 nan 8.270 nan 0.000 0.421 47 I N 0.697 121.286 120.570 0.031 0.000 2.381 47 I HA -0.276 3.893 4.170 -0.002 0.000 0.255 47 I C 1.817 177.944 176.117 0.018 0.000 1.140 47 I CA 1.075 62.395 61.300 0.032 0.000 1.404 47 I CB -0.418 37.590 38.000 0.013 0.000 1.075 47 I HN 0.488 nan 8.210 nan 0.000 0.433 48 I N -2.221 118.299 120.570 -0.084 0.000 2.623 48 I HA -0.292 3.877 4.170 -0.002 0.000 0.261 48 I C 1.979 178.140 176.117 0.074 0.000 1.204 48 I CA 1.638 62.875 61.300 -0.104 0.000 1.444 48 I CB -0.950 36.796 38.000 -0.423 0.000 1.094 48 I HN 0.238 nan 8.210 nan 0.000 0.451 49 H N 1.035 120.218 119.070 0.188 0.000 2.512 49 H HA 0.081 4.636 4.556 -0.002 0.000 0.279 49 H C 2.436 177.841 175.328 0.128 0.000 0.999 49 H CA 1.469 57.648 56.048 0.219 0.000 1.283 49 H CB 0.283 30.135 29.762 0.149 0.000 1.421 49 H HN 0.653 nan 8.280 nan 0.000 0.554 50 S N -0.936 114.879 115.700 0.192 0.000 2.554 50 S HA 0.024 4.493 4.470 -0.002 0.000 0.227 50 S C 0.285 174.931 174.600 0.077 0.000 1.050 50 S CA -0.048 58.221 58.200 0.114 0.000 0.927 50 S CB 0.891 64.146 63.200 0.092 0.000 0.859 50 S HN 0.158 nan 8.310 nan 0.000 0.494 51 D N 0.533 120.978 120.400 0.075 0.000 2.472 51 D HA 0.335 4.974 4.640 -0.002 0.000 0.248 51 D C 0.585 176.918 176.300 0.054 0.000 1.271 51 D CA -0.386 53.645 54.000 0.052 0.000 0.888 51 D CB 0.129 40.952 40.800 0.038 0.000 1.337 51 D HN 0.140 nan 8.370 nan 0.000 0.526 52 L N 1.352 122.612 121.223 0.063 0.000 2.270 52 L HA -0.198 4.141 4.340 -0.002 0.000 0.217 52 L C 2.251 179.151 176.870 0.049 0.000 1.107 52 L CA 1.729 56.616 54.840 0.078 0.000 0.772 52 L CB -0.322 41.775 42.059 0.064 0.000 0.902 52 L HN 0.413 nan 8.230 nan 0.000 0.439 53 S N -1.709 114.010 115.700 0.031 0.000 2.515 53 S HA -0.125 4.343 4.470 -0.002 0.000 0.231 53 S C 1.756 176.361 174.600 0.009 0.000 0.987 53 S CA 0.327 58.538 58.200 0.018 0.000 0.936 53 S CB -0.070 63.139 63.200 0.015 0.000 0.766 53 S HN 0.408 nan 8.310 nan 0.000 0.528 54 Q N 0.673 120.479 119.800 0.010 0.000 2.451 54 Q HA 0.274 4.613 4.340 -0.002 0.000 0.206 54 Q C 1.833 177.822 176.000 -0.020 0.000 0.947 54 Q CA 0.198 55.999 55.803 -0.003 0.000 0.937 54 Q CB -0.435 28.303 28.738 0.000 0.000 1.025 54 Q HN 0.639 nan 8.270 nan 0.000 0.511 55 I N 0.343 120.900 120.570 -0.020 0.000 2.113 55 I HA -0.387 3.781 4.170 -0.002 0.000 0.242 55 I C 2.125 178.209 176.117 -0.055 0.000 1.064 55 I CA 1.275 62.546 61.300 -0.048 0.000 1.320 55 I CB -0.249 37.730 38.000 -0.036 0.000 1.028 55 I HN 0.104 nan 8.210 nan 0.000 0.406 56 S N 0.550 116.227 115.700 -0.039 0.000 2.351 56 S HA -0.249 4.219 4.470 -0.002 0.000 0.220 56 S C 2.240 176.817 174.600 -0.038 0.000 1.035 56 S CA 1.545 59.722 58.200 -0.039 0.000 1.031 56 S CB -0.580 62.604 63.200 -0.027 0.000 0.928 56 S HN 0.583 nan 8.310 nan 0.000 0.433 57 A N 1.441 124.243 122.820 -0.029 0.000 1.948 57 A HA -0.003 4.316 4.320 -0.002 0.000 0.220 57 A C 2.316 179.880 177.584 -0.033 0.000 1.177 57 A CA 1.939 53.961 52.037 -0.026 0.000 0.636 57 A CB -1.070 17.920 19.000 -0.018 0.000 0.815 57 A HN 0.540 nan 8.150 nan 0.000 0.449 58 A N -1.142 121.652 122.820 -0.042 0.000 1.873 58 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 58 A C 2.263 179.809 177.584 -0.064 0.000 1.186 58 A CA 1.550 53.555 52.037 -0.053 0.000 0.616 58 A CB -1.291 17.668 19.000 -0.068 0.000 0.823 58 A HN 0.600 nan 8.150 nan 0.000 0.442 59 C N -0.659 118.596 119.300 -0.075 0.000 2.409 59 C HA 0.007 4.465 4.460 -0.002 0.000 0.284 59 C C 2.848 177.802 174.990 -0.060 0.000 1.354 59 C CA 0.494 59.463 59.018 -0.081 0.000 1.787 59 C CB -1.625 26.062 27.740 -0.088 0.000 1.900 59 C HN 0.721 nan 8.230 nan 0.000 0.520 60 G N 0.013 108.785 108.800 -0.046 0.000 2.394 60 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.214 60 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.214 60 G C 1.444 176.325 174.900 -0.032 0.000 1.176 60 G CA 0.540 45.618 45.100 -0.035 0.000 0.786 60 G HN 0.427 nan 8.290 nan 0.000 0.533 61 L N 1.386 122.590 121.223 -0.032 0.000 2.217 61 L HA 0.321 4.659 4.340 -0.002 0.000 0.211 61 L C 2.866 179.718 176.870 -0.029 0.000 1.107 61 L CA 1.626 56.451 54.840 -0.026 0.000 0.783 61 L CB -0.758 41.287 42.059 -0.024 0.000 0.919 61 L HN 0.235 nan 8.230 nan 0.000 0.442 62 A N -0.580 122.216 122.820 -0.041 0.000 1.897 62 A HA -0.177 4.142 4.320 -0.002 0.000 0.215 62 A C 2.514 180.075 177.584 -0.038 0.000 1.181 62 A CA 1.342 53.352 52.037 -0.045 0.000 0.620 62 A CB -0.527 18.429 19.000 -0.072 0.000 0.821 62 A HN 0.414 nan 8.150 nan 0.000 0.443 63 R N -0.489 119.987 120.500 -0.040 0.000 2.237 63 R HA -0.049 4.289 4.340 -0.002 0.000 0.219 63 R C 2.081 178.370 176.300 -0.019 0.000 1.080 63 R CA 1.344 57.424 56.100 -0.033 0.000 0.995 63 R CB -0.107 30.171 30.300 -0.036 0.000 0.875 63 R HN 0.508 nan 8.270 nan 0.000 0.462 64 K N -0.373 120.017 120.400 -0.017 0.000 2.137 64 K HA -0.071 4.247 4.320 -0.002 0.000 0.202 64 K C 1.798 178.397 176.600 -0.002 0.000 1.052 64 K CA 0.668 56.949 56.287 -0.009 0.000 0.961 64 K CB 0.309 32.803 32.500 -0.009 0.000 0.741 64 K HN 0.097 nan 8.250 nan 0.000 0.452 65 Q N 0.533 120.332 119.800 -0.002 0.000 2.016 65 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 65 Q C 2.264 178.276 176.000 0.020 0.000 0.978 65 Q CA 1.093 56.902 55.803 0.009 0.000 0.833 65 Q CB -0.679 28.061 28.738 0.004 0.000 0.895 65 Q HN 0.098 nan 8.270 nan 0.000 0.427 66 V N 2.275 122.197 119.914 0.014 0.000 2.250 66 V HA -0.335 3.784 4.120 -0.002 0.000 0.253 66 V C 2.365 178.472 176.094 0.023 0.000 1.065 66 V CA 2.604 64.917 62.300 0.021 0.000 1.039 66 V CB -0.860 30.963 31.823 -0.000 0.000 0.647 66 V HN 0.597 nan 8.190 nan 0.000 0.446 67 E N -0.263 119.943 120.200 0.010 0.000 2.216 67 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 67 E C 1.987 178.596 176.600 0.014 0.000 0.988 67 E CA 0.850 57.254 56.400 0.008 0.000 0.834 67 E CB -0.367 29.333 29.700 -0.001 0.000 0.772 67 E HN 0.444 nan 8.360 nan 0.000 0.479 68 L N 1.346 122.579 121.223 0.018 0.000 2.376 68 L HA 0.034 4.373 4.340 -0.002 0.000 0.219 68 L C 1.523 178.410 176.870 0.029 0.000 1.133 68 L CA 0.856 55.707 54.840 0.018 0.000 0.816 68 L CB -0.093 41.977 42.059 0.018 0.000 0.933 68 L HN 0.625 nan 8.230 nan 0.000 0.449 69 C N -4.190 115.141 119.300 0.052 0.000 3.115 69 C HA 0.679 5.138 4.460 -0.002 0.000 0.277 69 C C 2.183 177.276 174.990 0.172 0.000 1.460 69 C CA -0.410 58.661 59.018 0.089 0.000 1.789 69 C CB -1.114 26.684 27.740 0.097 0.000 2.674 69 C HN 0.346 nan 8.230 nan 0.000 0.582 70 A N 1.016 123.889 122.820 0.089 0.000 2.016 70 A HA -0.063 4.255 4.320 -0.002 0.000 0.217 70 A C 2.298 179.909 177.584 0.044 0.000 1.162 70 A CA 1.246 53.317 52.037 0.056 0.000 0.662 70 A CB -0.434 18.566 19.000 -0.000 0.000 0.812 70 A HN 0.699 nan 8.150 nan 0.000 0.450 71 Q N -0.435 119.379 119.800 0.023 0.000 2.123 71 Q HA -0.093 4.245 4.340 -0.002 0.000 0.199 71 Q C 1.764 177.744 176.000 -0.033 0.000 0.966 71 Q CA 1.125 56.922 55.803 -0.010 0.000 0.845 71 Q CB -0.002 28.729 28.738 -0.013 0.000 0.907 71 Q HN 0.395 nan 8.270 nan 0.000 0.439 72 K N -0.180 120.200 120.400 -0.033 0.000 2.103 72 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 72 K C 1.660 178.132 176.600 -0.212 0.000 1.052 72 K CA 1.024 57.240 56.287 -0.117 0.000 0.945 72 K CB -0.196 32.224 32.500 -0.134 0.000 0.722 72 K HN 0.315 nan 8.250 nan 0.000 0.443 73 Y N 1.938 122.102 120.300 -0.227 0.000 2.651 73 Y HA -0.168 4.381 4.550 -0.002 0.000 0.296 73 Y C 2.365 178.007 175.900 -0.430 0.000 1.150 73 Y CA 0.728 58.589 58.100 -0.400 0.000 1.348 73 Y CB 0.087 38.313 38.460 -0.390 0.000 0.983 73 Y HN 0.083 nan 8.280 nan 0.000 0.555 74 Q N 0.334 120.048 119.800 -0.144 0.000 1.946 74 Q HA -0.158 4.181 4.340 -0.002 0.000 0.199 74 Q C 2.260 178.160 176.000 -0.166 0.000 0.979 74 Q CA 1.285 57.003 55.803 -0.143 0.000 0.834 74 Q CB -0.669 28.018 28.738 -0.084 0.000 0.899 74 Q HN 0.312 nan 8.270 nan 0.000 0.431 75 K N 0.336 120.649 120.400 -0.144 0.000 2.127 75 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 75 K C 2.044 178.538 176.600 -0.177 0.000 1.047 75 K CA 1.045 57.252 56.287 -0.134 0.000 0.927 75 K CB -0.341 32.089 32.500 -0.117 0.000 0.716 75 K HN 0.068 nan 8.250 nan 0.000 0.450 76 L N 0.272 121.333 121.223 -0.269 0.000 2.046 76 L HA -0.094 4.244 4.340 -0.002 0.000 0.208 76 L C 2.123 178.809 176.870 -0.306 0.000 1.077 76 L CA 2.039 56.677 54.840 -0.336 0.000 0.747 76 L CB -0.662 41.073 42.059 -0.540 0.000 0.896 76 L HN 0.227 nan 8.230 nan 0.000 0.432 77 A N -0.408 122.177 122.820 -0.391 0.000 1.972 77 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 77 A C 2.119 179.713 177.584 0.016 0.000 1.169 77 A CA 1.635 53.579 52.037 -0.155 0.000 0.635 77 A CB -0.758 18.111 19.000 -0.217 0.000 0.810 77 A HN 0.723 nan 8.150 nan 0.000 0.446 78 E N -0.171 120.000 120.200 -0.048 0.000 2.502 78 E HA 0.094 4.442 4.350 -0.002 0.000 0.194 78 E C 1.149 177.730 176.600 -0.031 0.000 1.062 78 E CA 0.111 56.499 56.400 -0.020 0.000 0.867 78 E CB -0.163 29.518 29.700 -0.033 0.000 0.888 78 E HN 0.616 nan 8.360 nan 0.000 0.510 79 L N 0.747 121.939 121.223 -0.051 0.000 2.556 79 L HA 0.204 4.543 4.340 -0.002 0.000 0.226 79 L C 0.441 177.262 176.870 -0.081 0.000 1.089 79 L CA -0.142 54.652 54.840 -0.076 0.000 0.864 79 L CB 0.857 42.850 42.059 -0.111 0.000 1.067 79 L HN -0.005 nan 8.230 nan 0.000 0.477 80 V N 2.229 122.142 119.914 -0.002 0.000 2.432 80 V HA 0.226 4.345 4.120 -0.002 0.000 0.271 80 V C -1.962 174.178 176.094 0.077 0.000 1.046 80 V CA -1.232 61.090 62.300 0.037 0.000 0.945 80 V CB 0.533 32.477 31.823 0.201 0.000 0.992 80 V HN 0.071 nan 8.190 nan 0.000 0.471 81 P HA 0.651 nan 4.420 nan 0.000 0.282 81 P C 0.343 177.723 177.300 0.132 0.000 1.259 81 P CA 0.444 63.595 63.100 0.086 0.000 0.826 81 P CB 1.372 33.112 31.700 0.066 0.000 1.064 82 A N 1.580 124.466 122.820 0.109 0.000 5.236 82 A HA -0.101 4.217 4.320 -0.002 0.000 0.326 82 A C 1.049 178.710 177.584 0.130 0.000 1.825 82 A CA 1.467 53.569 52.037 0.110 0.000 0.710 82 A CB -2.289 16.777 19.000 0.110 0.000 1.383 82 A HN 0.923 nan 8.150 nan 0.000 0.386 83 G N -1.786 107.101 108.800 0.145 0.000 5.001 83 G HA2 0.521 4.480 3.960 -0.002 0.000 0.304 83 G HA3 0.521 4.480 3.960 -0.002 0.000 0.304 83 G C 0.035 175.067 174.900 0.220 0.000 1.400 83 G CA 0.765 45.968 45.100 0.171 0.000 1.029 83 G HN 0.611 nan 8.290 nan 0.000 0.584 84 Q N 0.116 120.071 119.800 0.260 0.000 2.189 84 Q HA 0.151 4.489 4.340 -0.002 0.000 0.221 84 Q C 1.085 177.301 176.000 0.359 0.000 0.848 84 Q CA -0.738 55.246 55.803 0.302 0.000 1.007 84 Q CB 0.339 29.305 28.738 0.380 0.000 1.116 84 Q HN 0.688 nan 8.270 nan 0.000 0.481 85 Y N -0.146 120.256 120.300 0.170 0.000 2.102 85 Y HA -0.369 4.180 4.550 -0.002 0.000 0.280 85 Y C 1.041 176.913 175.900 -0.046 0.000 1.178 85 Y CA 1.992 60.123 58.100 0.051 0.000 1.146 85 Y CB 0.043 38.382 38.460 -0.203 0.000 0.968 85 Y HN 0.218 nan 8.280 nan 0.000 0.504 86 Y N -0.413 120.019 120.300 0.219 0.000 2.516 86 Y HA -0.011 4.537 4.550 -0.003 0.000 0.291 86 Y C 2.542 178.359 175.900 -0.139 0.000 1.131 86 Y CA 1.088 59.204 58.100 0.027 0.000 1.281 86 Y CB -0.374 38.152 38.460 0.110 0.000 1.013 86 Y HN 0.069 nan 8.280 nan 0.000 0.554 87 R N -0.716 119.757 120.500 -0.045 0.000 2.148 87 R HA -0.149 4.189 4.340 -0.002 0.000 0.227 87 R C 0.510 176.412 176.300 -0.663 0.000 1.103 87 R CA 1.692 57.565 56.100 -0.379 0.000 0.983 87 R CB -0.138 29.848 30.300 -0.524 0.000 0.874 87 R HN 0.377 nan 8.270 nan 0.000 0.451 88 Y N -1.598 118.626 120.300 -0.128 0.000 2.432 88 Y HA 0.172 4.721 4.550 -0.002 0.000 0.252 88 Y C 2.135 177.621 175.900 -0.690 0.000 1.097 88 Y CA 0.183 58.194 58.100 -0.149 0.000 1.250 88 Y CB 0.345 38.845 38.460 0.067 0.000 1.245 88 Y HN 0.098 nan 8.280 nan 0.000 0.522 89 S N 0.279 115.377 115.700 -1.004 0.000 2.423 89 S HA -0.274 4.195 4.470 -0.002 0.000 0.238 89 S C 1.441 175.338 174.600 -1.171 0.000 1.028 89 S CA 1.963 59.058 58.200 -1.841 0.000 1.000 89 S CB -0.434 62.017 63.200 -1.249 0.000 0.797 89 S HN 0.348 nan 8.310 nan 0.000 0.487 90 D N 1.308 121.354 120.400 -0.591 0.000 2.203 90 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 90 D C 1.600 177.716 176.300 -0.307 0.000 0.997 90 D CA 1.511 55.293 54.000 -0.363 0.000 0.863 90 D CB -0.556 40.072 40.800 -0.287 0.000 0.928 90 D HN 0.737 nan 8.370 nan 0.000 0.458 91 H N -2.401 116.493 119.070 -0.292 0.000 2.495 91 H HA 0.005 4.560 4.556 -0.002 0.000 0.287 91 H C 1.159 176.556 175.328 0.114 0.000 1.033 91 H CA 1.362 57.391 56.048 -0.033 0.000 1.307 91 H CB 0.075 29.894 29.762 0.095 0.000 1.401 91 H HN 0.409 nan 8.280 nan 0.000 0.555 92 W N -2.763 118.641 121.300 0.174 0.000 2.534 92 W HA 0.356 5.015 4.660 -0.002 0.000 0.339 92 W C 1.122 177.727 176.519 0.145 0.000 0.961 92 W CA -0.183 57.257 57.345 0.158 0.000 1.545 92 W CB -0.469 29.092 29.460 0.168 0.000 1.104 92 W HN -0.318 nan 8.180 nan 0.000 0.538 93 T N 2.018 116.522 114.554 -0.082 0.000 2.624 93 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 93 T C 1.366 176.012 174.700 -0.091 0.000 1.041 93 T CA 2.757 64.779 62.100 -0.130 0.000 1.159 93 T CB -0.472 68.153 68.868 -0.405 0.000 0.863 93 T HN 0.142 nan 8.240 nan 0.000 0.434 94 F N 0.310 120.310 119.950 0.084 0.000 2.163 94 F HA 0.041 4.566 4.527 -0.002 0.000 0.297 94 F C 2.267 178.143 175.800 0.127 0.000 1.094 94 F CA 0.320 58.367 58.000 0.079 0.000 1.290 94 F CB -0.466 38.554 39.000 0.034 0.000 1.017 94 F HN 0.084 nan 8.300 nan 0.000 0.483 95 I N 0.205 120.972 120.570 0.329 0.000 2.127 95 I HA -0.300 3.868 4.170 -0.002 0.000 0.241 95 I C 2.420 178.725 176.117 0.313 0.000 1.075 95 I CA 1.755 63.231 61.300 0.293 0.000 1.334 95 I CB -1.519 36.646 38.000 0.275 0.000 1.040 95 I HN 0.126 nan 8.210 nan 0.000 0.405 96 T N 0.404 115.184 114.554 0.375 0.000 2.720 96 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 96 T C 1.867 176.704 174.700 0.229 0.000 1.037 96 T CA 1.431 63.741 62.100 0.351 0.000 1.144 96 T CB -0.181 68.924 68.868 0.396 0.000 0.864 96 T HN 0.405 nan 8.240 nan 0.000 0.444 97 Q N 0.137 120.044 119.800 0.178 0.000 2.084 97 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 97 Q C 2.497 178.607 176.000 0.184 0.000 0.978 97 Q CA 1.257 57.141 55.803 0.133 0.000 0.844 97 Q CB -0.141 28.629 28.738 0.053 0.000 0.898 97 Q HN 0.390 nan 8.270 nan 0.000 0.426 98 R N 0.415 121.040 120.500 0.208 0.000 2.115 98 R HA -0.106 4.233 4.340 -0.002 0.000 0.230 98 R C 2.004 178.491 176.300 0.312 0.000 1.111 98 R CA 0.780 57.035 56.100 0.259 0.000 0.976 98 R CB -0.040 30.384 30.300 0.208 0.000 0.870 98 R HN 0.221 nan 8.270 nan 0.000 0.445 99 L N 0.409 121.769 121.223 0.228 0.000 2.005 99 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 99 L C 2.406 179.348 176.870 0.121 0.000 1.072 99 L CA 1.212 56.151 54.840 0.165 0.000 0.744 99 L CB -0.421 41.733 42.059 0.158 0.000 0.895 99 L HN 0.227 nan 8.230 nan 0.000 0.433 100 I N -0.307 120.345 120.570 0.137 0.000 2.113 100 I HA -0.424 3.744 4.170 -0.002 0.000 0.242 100 I C 2.610 178.788 176.117 0.102 0.000 1.057 100 I CA 1.972 63.346 61.300 0.122 0.000 1.314 100 I CB -0.720 37.364 38.000 0.140 0.000 1.022 100 I HN 0.246 nan 8.210 nan 0.000 0.408 101 F N 2.005 121.968 119.950 0.022 0.000 2.065 101 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 101 F C 2.343 178.145 175.800 0.004 0.000 1.112 101 F CA 1.770 59.775 58.000 0.008 0.000 1.212 101 F CB -0.553 38.457 39.000 0.016 0.000 0.975 101 F HN -0.093 nan 8.300 nan 0.000 0.476 102 I N 0.358 120.688 120.570 -0.401 0.000 2.099 102 I HA -0.346 3.823 4.170 -0.002 0.000 0.239 102 I C 2.491 178.400 176.117 -0.346 0.000 1.066 102 I CA 2.010 63.011 61.300 -0.498 0.000 1.324 102 I CB -0.702 37.219 38.000 -0.132 0.000 1.037 102 I HN 0.178 nan 8.210 nan 0.000 0.401 103 I N 1.016 121.486 120.570 -0.167 0.000 2.143 103 I HA -0.391 3.778 4.170 -0.002 0.000 0.245 103 I C 2.779 178.813 176.117 -0.138 0.000 1.068 103 I CA 1.828 63.060 61.300 -0.114 0.000 1.326 103 I CB -0.583 37.394 38.000 -0.038 0.000 1.028 103 I HN 0.265 nan 8.210 nan 0.000 0.412 104 A N 0.330 123.068 122.820 -0.136 0.000 1.902 104 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 104 A C 2.240 179.728 177.584 -0.160 0.000 1.181 104 A CA 1.654 53.629 52.037 -0.102 0.000 0.623 104 A CB -0.837 18.142 19.000 -0.036 0.000 0.818 104 A HN 0.395 nan 8.150 nan 0.000 0.443 105 L N 0.192 121.223 121.223 -0.320 0.000 1.989 105 L HA -0.155 4.183 4.340 -0.002 0.000 0.211 105 L C 2.395 179.136 176.870 -0.214 0.000 1.071 105 L CA 2.227 56.877 54.840 -0.318 0.000 0.749 105 L CB -0.834 40.885 42.059 -0.568 0.000 0.890 105 L HN 0.171 nan 8.230 nan 0.000 0.431 106 V N 0.200 119.972 119.914 -0.237 0.000 2.231 106 V HA -0.373 3.746 4.120 -0.002 0.000 0.250 106 V C 2.556 178.548 176.094 -0.169 0.000 1.058 106 V CA 2.249 64.440 62.300 -0.182 0.000 1.022 106 V CB -0.738 30.993 31.823 -0.153 0.000 0.640 106 V HN 0.447 nan 8.190 nan 0.000 0.445 107 I N -0.886 119.577 120.570 -0.178 0.000 2.335 107 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 107 I C 2.362 178.300 176.117 -0.299 0.000 1.129 107 I CA 1.991 63.142 61.300 -0.249 0.000 1.402 107 I CB -1.248 36.561 38.000 -0.317 0.000 1.069 107 I HN 0.476 nan 8.210 nan 0.000 0.424 108 Y N 1.923 122.016 120.300 -0.344 0.000 2.114 108 Y HA -0.209 4.340 4.550 -0.002 0.000 0.284 108 Y C 2.548 178.272 175.900 -0.293 0.000 1.143 108 Y CA 1.611 59.483 58.100 -0.380 0.000 1.135 108 Y CB -0.475 37.723 38.460 -0.436 0.000 0.980 108 Y HN -0.018 nan 8.280 nan 0.000 0.499 109 L N 0.105 121.162 121.223 -0.277 0.000 2.021 109 L HA -0.291 4.048 4.340 -0.002 0.000 0.215 109 L C 2.411 179.102 176.870 -0.300 0.000 1.074 109 L CA 2.123 56.785 54.840 -0.297 0.000 0.760 109 L CB -0.658 41.286 42.059 -0.192 0.000 0.889 109 L HN 0.367 nan 8.230 nan 0.000 0.433 110 E N -0.378 119.679 120.200 -0.239 0.000 2.016 110 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 110 E C 1.833 178.338 176.600 -0.158 0.000 0.985 110 E CA 1.305 57.604 56.400 -0.168 0.000 0.802 110 E CB -0.093 29.533 29.700 -0.123 0.000 0.762 110 E HN 0.487 nan 8.360 nan 0.000 0.448 111 A N -0.619 122.093 122.820 -0.179 0.000 2.469 111 A HA 0.424 4.742 4.320 -0.002 0.000 0.245 111 A C 1.446 179.017 177.584 -0.022 0.000 1.221 111 A CA 0.575 52.599 52.037 -0.021 0.000 0.946 111 A CB 0.573 19.714 19.000 0.235 0.000 1.049 111 A HN 0.315 nan 8.150 nan 0.000 0.529 112 G N -0.443 108.160 108.800 -0.328 0.000 2.153 112 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.252 112 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.252 112 G C 0.051 174.979 174.900 0.046 0.000 0.994 112 G CA 0.801 45.636 45.100 -0.442 0.000 0.698 112 G HN 1.494 nan 8.290 nan 0.000 0.521 113 F N -1.589 118.414 119.950 0.088 0.000 2.575 113 F HA 0.849 5.374 4.527 -0.002 0.000 0.330 113 F C -0.234 175.795 175.800 0.383 0.000 1.056 113 F CA -2.636 55.547 58.000 0.306 0.000 0.964 113 F CB 1.131 40.234 39.000 0.173 0.000 1.258 113 F HN 0.134 nan 8.300 nan 0.000 0.484 114 L N 4.571 126.123 121.223 0.549 0.000 2.313 114 L HA 0.472 4.810 4.340 -0.002 0.000 0.282 114 L C -0.073 176.950 176.870 0.255 0.000 1.092 114 L CA -0.672 54.392 54.840 0.373 0.000 0.831 114 L CB 0.411 42.671 42.059 0.336 0.000 1.159 114 L HN 0.705 nan 8.230 nan 0.000 0.442 115 V N 2.415 122.376 119.914 0.079 0.000 3.032 115 V HA 0.342 4.461 4.120 -0.002 0.000 0.307 115 V C 0.696 176.957 176.094 0.278 0.000 1.097 115 V CA 0.028 62.422 62.300 0.157 0.000 1.191 115 V CB -0.142 31.747 31.823 0.109 0.000 0.964 115 V HN 0.956 nan 8.190 nan 0.000 0.494 116 T N 0.754 115.438 114.554 0.217 0.000 2.928 116 T HA 0.415 4.763 4.350 -0.002 0.000 0.284 116 T C 0.884 175.547 174.700 -0.063 0.000 1.008 116 T CA -0.233 61.920 62.100 0.088 0.000 1.057 116 T CB 1.685 70.582 68.868 0.048 0.000 1.018 116 T HN 0.816 nan 8.240 nan 0.000 0.493 117 R N 0.603 120.793 120.500 -0.517 0.000 2.096 117 R HA -0.204 4.134 4.340 -0.002 0.000 0.240 117 R C 1.891 178.075 176.300 -0.192 0.000 1.139 117 R CA 2.125 57.839 56.100 -0.643 0.000 0.952 117 R CB -0.468 29.306 30.300 -0.876 0.000 0.854 117 R HN 0.807 nan 8.270 nan 0.000 0.436 118 E N -0.574 119.542 120.200 -0.140 0.000 2.136 118 E HA -0.206 4.143 4.350 -0.002 0.000 0.202 118 E C 1.899 178.488 176.600 -0.017 0.000 1.019 118 E CA 2.382 58.747 56.400 -0.058 0.000 0.819 118 E CB -0.297 29.379 29.700 -0.041 0.000 0.739 118 E HN 0.396 nan 8.360 nan 0.000 0.458 119 T N -0.414 114.145 114.554 0.008 0.000 2.894 119 T HA -0.032 4.316 4.350 -0.002 0.000 0.258 119 T C 1.964 176.680 174.700 0.027 0.000 1.043 119 T CA 0.920 63.039 62.100 0.031 0.000 1.141 119 T CB -0.106 68.802 68.868 0.067 0.000 0.873 119 T HN -0.021 nan 8.240 nan 0.000 0.449 120 V N 2.086 122.027 119.914 0.045 0.000 2.407 120 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 120 V C 2.863 178.962 176.094 0.009 0.000 1.055 120 V CA 1.536 63.868 62.300 0.053 0.000 1.049 120 V CB -1.380 30.526 31.823 0.140 0.000 0.662 120 V HN 0.498 nan 8.190 nan 0.000 0.455 121 A N 0.113 122.934 122.820 0.001 0.000 1.834 121 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 121 A C 2.199 179.767 177.584 -0.028 0.000 1.203 121 A CA 2.107 54.133 52.037 -0.018 0.000 0.621 121 A CB -0.721 18.274 19.000 -0.008 0.000 0.841 121 A HN 0.566 nan 8.150 nan 0.000 0.446 122 E N -0.803 119.389 120.200 -0.013 0.000 2.086 122 E HA -0.265 4.084 4.350 -0.002 0.000 0.200 122 E C 2.120 178.709 176.600 -0.018 0.000 1.012 122 E CA 1.804 58.197 56.400 -0.011 0.000 0.812 122 E CB -0.335 29.365 29.700 -0.000 0.000 0.743 122 E HN 0.649 nan 8.360 nan 0.000 0.453 123 M N -0.092 119.499 119.600 -0.016 0.000 2.279 123 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 123 M C 2.089 178.366 176.300 -0.038 0.000 1.062 123 M CA 1.116 56.405 55.300 -0.019 0.000 1.099 123 M CB -0.026 32.567 32.600 -0.012 0.000 1.394 123 M HN 0.131 nan 8.290 nan 0.000 0.426 124 L N -1.263 119.919 121.223 -0.068 0.000 2.463 124 L HA 0.207 4.546 4.340 -0.002 0.000 0.219 124 L C 1.104 177.897 176.870 -0.127 0.000 1.088 124 L CA 0.261 55.024 54.840 -0.129 0.000 0.849 124 L CB 0.135 42.048 42.059 -0.244 0.000 1.012 124 L HN 0.514 nan 8.230 nan 0.000 0.468 125 G N 1.014 109.762 108.800 -0.087 0.000 2.255 125 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.239 125 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.239 125 G C -0.283 174.572 174.900 -0.076 0.000 1.083 125 G CA -0.239 44.822 45.100 -0.065 0.000 0.826 125 G HN 0.152 nan 8.290 nan 0.000 0.493 126 L N -0.836 120.349 121.223 -0.063 0.000 2.319 126 L HA 0.690 5.029 4.340 -0.002 0.000 0.267 126 L C 0.392 177.286 176.870 0.039 0.000 1.011 126 L CA -1.435 53.405 54.840 0.000 0.000 0.818 126 L CB 1.455 43.511 42.059 -0.006 0.000 1.316 126 L HN -0.120 nan 8.230 nan 0.000 0.432 127 K N 0.846 121.301 120.400 0.092 0.000 2.087 127 K HA 0.380 4.698 4.320 -0.002 0.000 0.255 127 K C 0.877 177.522 176.600 0.075 0.000 0.988 127 K CA -0.469 55.860 56.287 0.070 0.000 0.915 127 K CB 2.123 34.664 32.500 0.069 0.000 1.043 127 K HN 0.526 nan 8.250 nan 0.000 0.457 128 I N 0.529 121.119 120.570 0.034 0.000 2.286 128 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 128 I C 1.228 177.356 176.117 0.019 0.000 1.104 128 I CA 1.083 62.396 61.300 0.021 0.000 1.397 128 I CB 0.119 38.114 38.000 -0.009 0.000 1.072 128 I HN 0.592 nan 8.210 nan 0.000 0.417 129 S N -1.204 114.482 115.700 -0.024 0.000 2.607 129 S HA 0.227 4.696 4.470 -0.002 0.000 0.303 129 S C 0.530 174.979 174.600 -0.252 0.000 1.086 129 S CA -0.768 57.361 58.200 -0.118 0.000 0.995 129 S CB 2.083 65.228 63.200 -0.090 0.000 1.084 129 S HN 0.235 nan 8.310 nan 0.000 0.507 130 Q N 1.810 121.301 119.800 -0.514 0.000 2.029 130 Q HA -0.171 4.168 4.340 -0.002 0.000 0.209 130 Q C 1.847 177.695 176.000 -0.254 0.000 0.999 130 Q CA 2.638 58.036 55.803 -0.675 0.000 0.857 130 Q CB -0.667 27.759 28.738 -0.521 0.000 0.926 130 Q HN 0.893 nan 8.270 nan 0.000 0.415 131 S N 1.099 116.709 115.700 -0.150 0.000 2.452 131 S HA -0.330 4.139 4.470 -0.002 0.000 0.253 131 S C 1.605 176.183 174.600 -0.036 0.000 1.061 131 S CA 2.020 60.180 58.200 -0.067 0.000 1.273 131 S CB -0.927 62.242 63.200 -0.051 0.000 1.191 131 S HN 0.534 nan 8.310 nan 0.000 0.430 132 E N 1.230 121.412 120.200 -0.030 0.000 2.108 132 E HA 0.016 4.364 4.350 -0.002 0.000 0.203 132 E C 1.197 177.813 176.600 0.027 0.000 1.022 132 E CA 1.003 57.403 56.400 0.000 0.000 0.823 132 E CB -0.260 29.441 29.700 0.001 0.000 0.744 132 E HN 0.610 nan 8.360 nan 0.000 0.456 133 G N -0.647 108.180 108.800 0.044 0.000 2.348 133 G HA2 0.198 4.157 3.960 -0.002 0.000 0.296 133 G HA3 0.198 4.157 3.960 -0.002 0.000 0.296 133 G C -1.578 173.421 174.900 0.165 0.000 1.258 133 G CA -0.865 44.295 45.100 0.101 0.000 0.868 133 G HN 0.136 nan 8.290 nan 0.000 0.488 134 F N 3.095 123.085 119.950 0.067 0.000 2.623 134 F HA 0.346 4.871 4.527 -0.003 0.000 0.386 134 F C 1.214 177.042 175.800 0.047 0.000 1.068 134 F CA 0.789 58.840 58.000 0.086 0.000 1.265 134 F CB 0.435 39.465 39.000 0.051 0.000 1.026 134 F HN 0.725 nan 8.300 nan 0.000 0.568 135 H N 5.041 124.072 119.070 -0.065 0.000 2.949 135 H HA 0.553 5.108 4.556 -0.002 0.000 0.310 135 H C -1.964 173.380 175.328 0.027 0.000 1.405 135 H CA -1.400 54.615 56.048 -0.055 0.000 1.253 135 H CB 1.493 31.133 29.762 -0.204 0.000 1.932 135 H HN 0.665 nan 8.280 nan 0.000 0.602 136 L N 1.849 123.080 121.223 0.013 0.000 2.345 136 L HA 0.295 4.634 4.340 -0.002 0.000 0.274 136 L C -0.958 175.987 176.870 0.126 0.000 0.999 136 L CA -0.465 54.405 54.840 0.051 0.000 0.849 136 L CB 1.026 43.132 42.059 0.078 0.000 1.220 136 L HN 0.562 nan 8.230 nan 0.000 0.422 137 D N 2.610 123.076 120.400 0.110 0.000 2.424 137 D HA 0.078 4.716 4.640 -0.002 0.000 0.244 137 D C 1.222 177.646 176.300 0.207 0.000 1.134 137 D CA 0.041 54.167 54.000 0.210 0.000 0.881 137 D CB 1.771 42.711 40.800 0.234 0.000 1.191 137 D HN 0.365 nan 8.370 nan 0.000 0.445 138 V N 3.171 123.199 119.914 0.189 0.000 2.324 138 V HA -0.271 3.847 4.120 -0.002 0.000 0.250 138 V C 1.951 178.182 176.094 0.228 0.000 1.060 138 V CA 1.810 64.223 62.300 0.188 0.000 1.042 138 V CB -0.505 31.395 31.823 0.129 0.000 0.650 138 V HN 0.578 nan 8.190 nan 0.000 0.450 139 E N 0.160 120.465 120.200 0.175 0.000 2.077 139 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 139 E C 1.993 178.668 176.600 0.124 0.000 0.989 139 E CA 1.494 57.975 56.400 0.136 0.000 0.800 139 E CB -0.309 29.449 29.700 0.096 0.000 0.746 139 E HN 0.625 nan 8.360 nan 0.000 0.452 140 D N -0.660 119.823 120.400 0.139 0.000 2.269 140 D HA -0.145 4.493 4.640 -0.002 0.000 0.208 140 D C 1.651 178.044 176.300 0.155 0.000 0.963 140 D CA 0.629 54.695 54.000 0.110 0.000 0.864 140 D CB -0.093 40.786 40.800 0.130 0.000 0.936 140 D HN 0.236 nan 8.370 nan 0.000 0.505 141 Y N 1.957 122.313 120.300 0.094 0.000 2.109 141 Y HA -0.142 4.406 4.550 -0.002 0.000 0.285 141 Y C 2.256 178.232 175.900 0.128 0.000 1.131 141 Y CA 1.262 59.424 58.100 0.104 0.000 1.121 141 Y CB -0.560 37.957 38.460 0.095 0.000 0.987 141 Y HN -0.173 nan 8.280 nan 0.000 0.495 142 L N -0.029 121.238 121.223 0.073 0.000 2.187 142 L HA -0.249 4.090 4.340 -0.002 0.000 0.213 142 L C 2.269 179.154 176.870 0.024 0.000 1.100 142 L CA 1.187 56.056 54.840 0.048 0.000 0.765 142 L CB -0.568 41.625 42.059 0.223 0.000 0.904 142 L HN 0.348 nan 8.230 nan 0.000 0.437 143 L N -1.093 120.131 121.223 0.002 0.000 2.341 143 L HA 0.025 4.364 4.340 -0.002 0.000 0.214 143 L C 2.613 179.472 176.870 -0.019 0.000 1.115 143 L CA 0.667 55.491 54.840 -0.027 0.000 0.820 143 L CB -0.861 41.178 42.059 -0.033 0.000 0.944 143 L HN 0.245 nan 8.230 nan 0.000 0.452 144 G N 0.761 109.553 108.800 -0.014 0.000 2.404 144 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.215 144 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.215 144 G C 1.494 176.427 174.900 0.055 0.000 1.174 144 G CA 0.383 45.506 45.100 0.038 0.000 0.780 144 G HN 0.109 nan 8.290 nan 0.000 0.537 145 I N 0.469 121.004 120.570 -0.057 0.000 2.252 145 I HA -0.043 4.125 4.170 -0.002 0.000 0.245 145 I C 2.667 178.893 176.117 0.182 0.000 1.102 145 I CA 0.512 61.839 61.300 0.046 0.000 1.385 145 I CB -1.132 36.844 38.000 -0.040 0.000 1.064 145 I HN 0.066 nan 8.210 nan 0.000 0.414 146 L N 0.613 121.887 121.223 0.085 0.000 2.079 146 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 146 L C 2.626 179.463 176.870 -0.055 0.000 1.081 146 L CA 1.790 56.552 54.840 -0.130 0.000 0.752 146 L CB -0.809 41.075 42.059 -0.292 0.000 0.896 146 L HN 0.322 nan 8.230 nan 0.000 0.433 147 Q N -1.364 118.423 119.800 -0.023 0.000 2.083 147 Q HA -0.214 4.125 4.340 -0.002 0.000 0.198 147 Q C 2.250 178.264 176.000 0.023 0.000 0.969 147 Q CA 1.547 57.297 55.803 -0.087 0.000 0.838 147 Q CB -0.150 28.461 28.738 -0.212 0.000 0.900 147 Q HN 0.476 nan 8.270 nan 0.000 0.436 148 L N 0.585 121.959 121.223 0.253 0.000 2.012 148 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 148 L C 2.201 179.193 176.870 0.204 0.000 1.073 148 L CA 2.247 57.306 54.840 0.367 0.000 0.748 148 L CB -0.756 41.466 42.059 0.273 0.000 0.891 148 L HN 0.210 nan 8.230 nan 0.000 0.431 149 A N -1.152 121.769 122.820 0.169 0.000 1.978 149 A HA -0.259 4.059 4.320 -0.002 0.000 0.220 149 A C 2.547 180.188 177.584 0.094 0.000 1.170 149 A CA 2.099 54.224 52.037 0.146 0.000 0.636 149 A CB -1.136 17.970 19.000 0.176 0.000 0.810 149 A HN 0.658 nan 8.150 nan 0.000 0.448 150 S N -0.425 115.307 115.700 0.053 0.000 2.371 150 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 150 S C 1.951 176.588 174.600 0.060 0.000 1.029 150 S CA 1.629 59.843 58.200 0.025 0.000 0.978 150 S CB -0.321 62.859 63.200 -0.033 0.000 0.833 150 S HN 0.564 nan 8.310 nan 0.000 0.466 151 E N 1.021 121.279 120.200 0.095 0.000 2.204 151 E HA -0.005 4.343 4.350 -0.002 0.000 0.195 151 E C 1.884 178.616 176.600 0.220 0.000 0.990 151 E CA 1.162 57.670 56.400 0.180 0.000 0.821 151 E CB -0.459 29.434 29.700 0.322 0.000 0.750 151 E HN 0.652 nan 8.360 nan 0.000 0.477 152 L N -0.401 120.923 121.223 0.168 0.000 2.131 152 L HA -0.049 4.289 4.340 -0.002 0.000 0.206 152 L C 2.533 179.519 176.870 0.193 0.000 1.087 152 L CA 0.985 55.925 54.840 0.167 0.000 0.767 152 L CB -0.577 41.511 42.059 0.048 0.000 0.917 152 L HN 0.167 nan 8.230 nan 0.000 0.441 153 S N 0.054 115.835 115.700 0.136 0.000 2.374 153 S HA -0.228 4.240 4.470 -0.002 0.000 0.227 153 S C 2.136 176.802 174.600 0.109 0.000 1.037 153 S CA 1.516 59.776 58.200 0.099 0.000 1.024 153 S CB -0.047 63.191 63.200 0.063 0.000 0.861 153 S HN 0.315 nan 8.310 nan 0.000 0.456 154 R N -0.794 119.789 120.500 0.137 0.000 2.070 154 R HA -0.065 4.274 4.340 -0.002 0.000 0.233 154 R C 2.103 178.558 176.300 0.258 0.000 1.137 154 R CA 1.835 58.009 56.100 0.123 0.000 0.945 154 R CB -0.635 29.697 30.300 0.054 0.000 0.845 154 R HN 0.479 nan 8.270 nan 0.000 0.430 155 F N 1.371 121.496 119.950 0.293 0.000 2.126 155 F HA -0.191 4.335 4.527 -0.003 0.000 0.299 155 F C 2.163 178.040 175.800 0.127 0.000 1.096 155 F CA 1.293 59.465 58.000 0.287 0.000 1.255 155 F CB -0.597 38.489 39.000 0.142 0.000 0.997 155 F HN 0.030 nan 8.300 nan 0.000 0.479 156 A N -0.788 122.083 122.820 0.084 0.000 1.908 156 A HA -0.193 4.125 4.320 -0.002 0.000 0.218 156 A C 2.243 179.775 177.584 -0.086 0.000 1.181 156 A CA 2.334 54.339 52.037 -0.053 0.000 0.627 156 A CB -1.398 17.620 19.000 0.029 0.000 0.818 156 A HN 0.436 nan 8.150 nan 0.000 0.445 157 T N 0.429 114.968 114.554 -0.026 0.000 2.668 157 T HA -0.142 4.206 4.350 -0.002 0.000 0.262 157 T C 1.725 176.379 174.700 -0.076 0.000 1.045 157 T CA 1.695 63.767 62.100 -0.047 0.000 1.152 157 T CB -0.580 68.276 68.868 -0.020 0.000 0.864 157 T HN 0.718 nan 8.240 nan 0.000 0.419 158 N N 0.761 119.445 118.700 -0.026 0.000 2.272 158 N HA -0.076 4.663 4.740 -0.002 0.000 0.185 158 N C 2.004 177.441 175.510 -0.122 0.000 1.014 158 N CA 0.780 53.820 53.050 -0.017 0.000 0.870 158 N CB -0.111 38.468 38.487 0.155 0.000 0.975 158 N HN 0.148 nan 8.380 nan 0.000 0.433 159 S N 0.089 115.634 115.700 -0.259 0.000 2.399 159 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 159 S C 2.025 176.434 174.600 -0.319 0.000 1.022 159 S CA 0.578 58.572 58.200 -0.343 0.000 0.983 159 S CB -0.007 62.917 63.200 -0.459 0.000 0.803 159 S HN 0.133 nan 8.310 nan 0.000 0.480 160 V N 1.378 121.112 119.914 -0.301 0.000 2.548 160 V HA -0.110 4.008 4.120 -0.002 0.000 0.249 160 V C 2.320 178.210 176.094 -0.339 0.000 1.055 160 V CA 1.911 63.963 62.300 -0.414 0.000 1.065 160 V CB -1.065 30.594 31.823 -0.274 0.000 0.681 160 V HN 0.517 nan 8.190 nan 0.000 0.462 161 T N -0.542 113.897 114.554 -0.191 0.000 2.951 161 T HA -0.043 4.306 4.350 -0.002 0.000 0.268 161 T C 1.527 176.167 174.700 -0.099 0.000 1.073 161 T CA 1.193 63.224 62.100 -0.114 0.000 1.134 161 T CB -0.197 68.634 68.868 -0.062 0.000 0.884 161 T HN 0.333 nan 8.240 nan 0.000 0.479 162 M N 0.509 120.036 119.600 -0.123 0.000 2.431 162 M HA 0.317 4.796 4.480 -0.002 0.000 0.237 162 M C 1.237 177.481 176.300 -0.093 0.000 1.130 162 M CA -0.115 55.139 55.300 -0.078 0.000 1.002 162 M CB 0.537 33.105 32.600 -0.053 0.000 1.524 162 M HN 0.344 nan 8.290 nan 0.000 0.482 163 G N 1.771 110.448 108.800 -0.207 0.000 2.272 163 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.280 163 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.280 163 G C -0.389 174.470 174.900 -0.069 0.000 1.067 163 G CA 0.242 45.222 45.100 -0.199 0.000 0.902 163 G HN 0.528 nan 8.290 nan 0.000 0.500 164 D N -0.589 119.697 120.400 -0.189 0.000 2.590 164 D HA 0.424 5.063 4.640 -0.002 0.000 0.280 164 D C 1.283 177.547 176.300 -0.060 0.000 1.197 164 D CA -0.951 53.020 54.000 -0.048 0.000 0.967 164 D CB -0.106 40.647 40.800 -0.078 0.000 0.987 164 D HN 0.299 nan 8.370 nan 0.000 0.508 165 Y N 0.580 120.866 120.300 -0.024 0.000 2.224 165 Y HA -0.095 4.454 4.550 -0.002 0.000 0.289 165 Y C 2.335 178.233 175.900 -0.005 0.000 1.146 165 Y CA 0.953 59.043 58.100 -0.016 0.000 1.182 165 Y CB -0.017 38.439 38.460 -0.007 0.000 0.983 165 Y HN 0.335 nan 8.280 nan 0.000 0.524 166 E N 0.454 120.761 120.200 0.178 0.000 2.038 166 E HA -0.279 4.069 4.350 -0.002 0.000 0.195 166 E C 2.452 179.102 176.600 0.084 0.000 1.000 166 E CA 1.239 57.707 56.400 0.114 0.000 0.803 166 E CB -0.152 29.602 29.700 0.089 0.000 0.750 166 E HN 0.399 nan 8.360 nan 0.000 0.448 167 R N 0.438 120.965 120.500 0.044 0.000 2.083 167 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 167 R C 2.517 178.819 176.300 0.003 0.000 1.137 167 R CA 1.831 57.942 56.100 0.019 0.000 0.951 167 R CB -0.526 29.752 30.300 -0.036 0.000 0.851 167 R HN 0.042 nan 8.270 nan 0.000 0.434 168 S N 0.439 116.104 115.700 -0.058 0.000 2.387 168 S HA -0.133 4.336 4.470 -0.002 0.000 0.230 168 S C 1.989 176.595 174.600 0.010 0.000 1.035 168 S CA 1.357 59.513 58.200 -0.073 0.000 1.014 168 S CB -0.230 62.899 63.200 -0.120 0.000 0.836 168 S HN 0.442 nan 8.310 nan 0.000 0.466 169 L N 1.105 122.358 121.223 0.050 0.000 2.201 169 L HA -0.055 4.284 4.340 -0.002 0.000 0.212 169 L C 2.279 179.232 176.870 0.138 0.000 1.105 169 L CA 0.817 55.696 54.840 0.064 0.000 0.775 169 L CB -0.557 41.559 42.059 0.095 0.000 0.913 169 L HN 0.336 nan 8.230 nan 0.000 0.440 170 N N 0.444 119.264 118.700 0.199 0.000 2.148 170 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 170 N C 1.887 177.592 175.510 0.325 0.000 1.031 170 N CA 1.172 54.408 53.050 0.309 0.000 0.848 170 N CB -0.265 38.363 38.487 0.234 0.000 1.005 170 N HN 0.213 nan 8.380 nan 0.000 0.427 171 I N 0.998 121.727 120.570 0.264 0.000 2.143 171 I HA -0.327 3.841 4.170 -0.002 0.000 0.245 171 I C 2.160 178.409 176.117 0.220 0.000 1.068 171 I CA 1.150 62.604 61.300 0.257 0.000 1.326 171 I CB -0.464 37.651 38.000 0.192 0.000 1.028 171 I HN 0.023 nan 8.210 nan 0.000 0.412 172 S N -0.643 115.133 115.700 0.127 0.000 2.370 172 S HA -0.221 4.247 4.470 -0.002 0.000 0.226 172 S C 1.986 176.628 174.600 0.071 0.000 1.033 172 S CA 1.189 59.422 58.200 0.056 0.000 1.011 172 S CB -0.523 62.653 63.200 -0.040 0.000 0.852 172 S HN 0.454 nan 8.310 nan 0.000 0.457 173 H N -0.577 118.589 119.070 0.160 0.000 2.319 173 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 173 H C 2.022 177.456 175.328 0.175 0.000 1.092 173 H CA 1.594 57.733 56.048 0.151 0.000 1.302 173 H CB -0.619 29.240 29.762 0.161 0.000 1.373 173 H HN 0.434 nan 8.280 nan 0.000 0.497 174 F N 1.131 121.213 119.950 0.220 0.000 2.051 174 F HA -0.162 4.363 4.527 -0.003 0.000 0.296 174 F C 2.608 178.452 175.800 0.073 0.000 1.122 174 F CA 1.082 59.171 58.000 0.148 0.000 1.201 174 F CB -0.576 38.513 39.000 0.147 0.000 0.978 174 F HN -0.044 nan 8.300 nan 0.000 0.472 175 I N 0.174 120.890 120.570 0.243 0.000 2.194 175 I HA -0.327 3.842 4.170 -0.002 0.000 0.246 175 I C 2.735 178.882 176.117 0.051 0.000 1.093 175 I CA 1.508 62.884 61.300 0.127 0.000 1.355 175 I CB -1.388 36.689 38.000 0.129 0.000 1.046 175 I HN 0.343 nan 8.210 nan 0.000 0.413 176 G N 0.482 109.318 108.800 0.060 0.000 2.476 176 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 176 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 176 G C 1.248 176.150 174.900 0.003 0.000 1.164 176 G CA 1.380 46.503 45.100 0.039 0.000 0.768 176 G HN 0.308 nan 8.290 nan 0.000 0.560 177 D N 0.074 120.445 120.400 -0.049 0.000 2.162 177 D HA 0.025 4.664 4.640 -0.002 0.000 0.203 177 D C 2.654 178.842 176.300 -0.187 0.000 0.967 177 D CA 0.120 54.052 54.000 -0.113 0.000 0.840 177 D CB -0.262 40.449 40.800 -0.147 0.000 0.972 177 D HN 0.265 nan 8.370 nan 0.000 0.482 178 L N 0.821 121.889 121.223 -0.257 0.000 2.081 178 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 178 L C 1.910 178.725 176.870 -0.092 0.000 1.080 178 L CA 0.928 55.615 54.840 -0.254 0.000 0.754 178 L CB -0.324 41.664 42.059 -0.118 0.000 0.893 178 L HN 0.046 nan 8.230 nan 0.000 0.433 179 N N -0.856 117.875 118.700 0.051 0.000 2.142 179 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 179 N C 1.814 177.371 175.510 0.078 0.000 1.023 179 N CA 1.673 54.811 53.050 0.146 0.000 0.852 179 N CB -0.594 37.954 38.487 0.102 0.000 0.998 179 N HN 0.225 nan 8.380 nan 0.000 0.424 180 T N 0.306 114.863 114.554 0.005 0.000 2.684 180 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 180 T C 1.911 176.584 174.700 -0.045 0.000 1.036 180 T CA 1.584 63.677 62.100 -0.012 0.000 1.148 180 T CB -0.779 68.074 68.868 -0.024 0.000 0.863 180 T HN 0.421 nan 8.240 nan 0.000 0.436 181 G N 0.397 109.113 108.800 -0.140 0.000 2.440 181 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.218 181 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.218 181 G C 1.238 176.009 174.900 -0.214 0.000 1.154 181 G CA 0.564 45.522 45.100 -0.238 0.000 0.767 181 G HN 0.437 nan 8.290 nan 0.000 0.552 182 F N 0.501 120.447 119.950 -0.007 0.000 2.163 182 F HA 0.148 4.673 4.527 -0.002 0.000 0.297 182 F C 2.649 178.451 175.800 0.003 0.000 1.094 182 F CA 0.987 58.987 58.000 -0.000 0.000 1.290 182 F CB -0.575 38.422 39.000 -0.006 0.000 1.017 182 F HN 0.044 nan 8.300 nan 0.000 0.483 183 R N 0.527 121.133 120.500 0.176 0.000 2.113 183 R HA -0.222 4.116 4.340 -0.002 0.000 0.244 183 R C 1.879 178.220 176.300 0.069 0.000 1.142 183 R CA 1.565 57.724 56.100 0.098 0.000 0.953 183 R CB -0.774 29.565 30.300 0.066 0.000 0.860 183 R HN 0.201 nan 8.270 nan 0.000 0.438 184 L N 0.570 121.821 121.223 0.047 0.000 2.651 184 L HA -0.113 4.226 4.340 -0.002 0.000 0.236 184 L C 1.270 178.167 176.870 0.045 0.000 1.173 184 L CA 1.017 55.876 54.840 0.031 0.000 0.843 184 L CB -0.045 42.017 42.059 0.005 0.000 0.964 184 L HN 0.279 nan 8.230 nan 0.000 0.454 185 L N -1.876 119.394 121.223 0.078 0.000 2.642 185 L HA 0.254 4.593 4.340 -0.002 0.000 0.233 185 L C 0.553 177.468 176.870 0.075 0.000 1.077 185 L CA 0.049 54.943 54.840 0.089 0.000 0.879 185 L CB -0.147 41.998 42.059 0.144 0.000 1.151 185 L HN 0.274 nan 8.230 nan 0.000 0.495 186 N N 0.000 118.743 118.700 0.071 0.000 1.763 186 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 186 N CA 0.000 53.080 53.050 0.050 0.000 0.885 186 N CB 0.000 38.508 38.487 0.034 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667