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 2pvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGRAGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKARQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 H N 1.568 120.625 119.070 -0.020 0.000 2.547 3 H HA 0.398 4.952 4.556 -0.003 0.000 0.362 3 H C -1.958 173.363 175.328 -0.013 0.000 1.181 3 H CA -1.199 54.840 56.048 -0.015 0.000 1.376 3 H CB 1.315 31.067 29.762 -0.016 0.000 1.488 3 H HN 0.375 nan 8.280 nan 0.000 0.583 4 P HA -0.109 nan 4.420 nan 0.000 0.216 4 P C 0.876 178.251 177.300 0.125 0.000 1.153 4 P CA 1.015 64.047 63.100 -0.113 0.000 0.848 4 P CB 0.308 31.875 31.700 -0.222 0.000 0.787 5 D N -1.016 119.637 120.400 0.421 0.000 2.354 5 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 5 D C 1.734 178.113 176.300 0.132 0.000 0.970 5 D CA 0.514 54.657 54.000 0.237 0.000 0.905 5 D CB -0.492 40.394 40.800 0.144 0.000 0.903 5 D HN 0.057 nan 8.370 nan 0.000 0.508 6 L N 1.144 122.446 121.223 0.133 0.000 2.129 6 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 6 L C 1.537 178.432 176.870 0.042 0.000 1.087 6 L CA 1.558 56.432 54.840 0.057 0.000 0.757 6 L CB -0.493 41.587 42.059 0.036 0.000 0.896 6 L HN -0.045 nan 8.230 nan 0.000 0.434 7 N N -0.051 118.678 118.700 0.048 0.000 2.223 7 N HA -0.181 4.558 4.740 -0.001 0.000 0.185 7 N C 1.710 177.255 175.510 0.057 0.000 1.016 7 N CA 1.417 54.492 53.050 0.042 0.000 0.863 7 N CB -0.150 38.358 38.487 0.034 0.000 0.983 7 N HN 0.513 nan 8.380 nan 0.000 0.429 8 K N 0.638 121.078 120.400 0.067 0.000 2.062 8 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 8 K C 1.932 178.594 176.600 0.102 0.000 1.051 8 K CA 0.304 56.637 56.287 0.077 0.000 0.941 8 K CB -0.121 32.420 32.500 0.069 0.000 0.719 8 K HN 0.039 nan 8.250 nan 0.000 0.440 9 L N 1.406 122.689 121.223 0.099 0.000 1.971 9 L HA -0.207 4.132 4.340 -0.001 0.000 0.215 9 L C 1.977 178.966 176.870 0.198 0.000 1.072 9 L CA 1.852 56.778 54.840 0.145 0.000 0.758 9 L CB -0.832 41.270 42.059 0.073 0.000 0.889 9 L HN 0.130 nan 8.230 nan 0.000 0.433 10 L N 0.311 121.598 121.223 0.107 0.000 2.127 10 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 10 L C 2.675 179.647 176.870 0.170 0.000 1.089 10 L CA 1.736 56.641 54.840 0.109 0.000 0.757 10 L CB -1.082 40.994 42.059 0.027 0.000 0.899 10 L HN 0.447 nan 8.230 nan 0.000 0.434 11 E N -0.338 119.948 120.200 0.142 0.000 2.106 11 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 11 E C 2.160 178.871 176.600 0.186 0.000 0.984 11 E CA 0.807 57.288 56.400 0.136 0.000 0.806 11 E CB 0.006 29.771 29.700 0.108 0.000 0.750 11 E HN 0.493 nan 8.360 nan 0.000 0.458 12 L N -0.129 121.229 121.223 0.225 0.000 2.341 12 L HA -0.036 4.303 4.340 -0.001 0.000 0.214 12 L C 2.323 179.336 176.870 0.238 0.000 1.115 12 L CA 0.025 55.019 54.840 0.256 0.000 0.820 12 L CB -0.459 41.715 42.059 0.193 0.000 0.944 12 L HN 0.385 nan 8.230 nan 0.000 0.452 13 W N 3.203 124.547 121.300 0.074 0.000 2.302 13 W HA -0.202 4.457 4.660 -0.000 0.000 0.320 13 W C -0.429 176.106 176.519 0.026 0.000 1.241 13 W CA 2.300 59.680 57.345 0.058 0.000 1.264 13 W CB -1.311 28.174 29.460 0.041 0.000 1.154 13 W HN 0.142 nan 8.180 nan 0.000 0.483 14 P HA -0.202 nan 4.420 nan 0.000 0.217 14 P C 0.738 177.909 177.300 -0.215 0.000 1.148 14 P CA 2.056 65.082 63.100 -0.124 0.000 0.828 14 P CB -0.487 31.110 31.700 -0.172 0.000 0.783 15 H N -0.610 118.425 119.070 -0.058 0.000 2.357 15 H HA 0.029 4.584 4.556 -0.002 0.000 0.301 15 H C 2.248 177.505 175.328 -0.118 0.000 1.082 15 H CA 0.854 56.866 56.048 -0.060 0.000 1.342 15 H CB -0.601 29.140 29.762 -0.036 0.000 1.389 15 H HN 0.067 nan 8.280 nan 0.000 0.511 16 I N 0.396 120.876 120.570 -0.150 0.000 2.286 16 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 16 I C 2.464 178.406 176.117 -0.291 0.000 1.115 16 I CA 1.127 62.246 61.300 -0.303 0.000 1.392 16 I CB -0.086 37.512 38.000 -0.670 0.000 1.065 16 I HN 0.233 nan 8.210 nan 0.000 0.418 17 Q N 1.321 120.908 119.800 -0.355 0.000 2.124 17 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 17 Q C 1.910 177.857 176.000 -0.089 0.000 0.977 17 Q CA 1.694 57.376 55.803 -0.202 0.000 0.850 17 Q CB -0.129 28.534 28.738 -0.126 0.000 0.901 17 Q HN 0.477 nan 8.270 nan 0.000 0.429 18 E N -1.286 118.884 120.200 -0.051 0.000 2.110 18 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 18 E C 1.596 178.202 176.600 0.009 0.000 0.988 18 E CA 1.061 57.459 56.400 -0.004 0.000 0.804 18 E CB -0.231 29.494 29.700 0.041 0.000 0.745 18 E HN 0.428 nan 8.360 nan 0.000 0.458 19 Y N 1.593 121.832 120.300 -0.101 0.000 2.200 19 Y HA -0.264 4.285 4.550 -0.002 0.000 0.290 19 Y C 2.530 178.352 175.900 -0.131 0.000 1.137 19 Y CA 1.915 59.949 58.100 -0.109 0.000 1.163 19 Y CB -0.051 38.325 38.460 -0.139 0.000 0.988 19 Y HN -0.029 nan 8.280 nan 0.000 0.518 20 Q N 0.590 120.342 119.800 -0.080 0.000 2.124 20 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 20 Q C 1.586 177.507 176.000 -0.131 0.000 0.977 20 Q CA 2.226 57.944 55.803 -0.142 0.000 0.850 20 Q CB -0.440 28.219 28.738 -0.132 0.000 0.901 20 Q HN 0.440 nan 8.270 nan 0.000 0.429 21 D N -0.371 119.969 120.400 -0.100 0.000 2.117 21 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 21 D C 1.764 178.005 176.300 -0.098 0.000 0.987 21 D CA 0.939 54.891 54.000 -0.080 0.000 0.829 21 D CB -0.244 40.523 40.800 -0.055 0.000 0.961 21 D HN 0.273 nan 8.370 nan 0.000 0.460 22 L N 0.917 122.062 121.223 -0.129 0.000 2.083 22 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 22 L C 2.115 178.928 176.870 -0.094 0.000 1.083 22 L CA 1.594 56.366 54.840 -0.113 0.000 0.752 22 L CB -0.721 41.227 42.059 -0.185 0.000 0.899 22 L HN -0.037 nan 8.230 nan 0.000 0.433 23 A N -0.938 121.750 122.820 -0.221 0.000 1.902 23 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 23 A C 2.221 179.757 177.584 -0.080 0.000 1.181 23 A CA 1.830 53.761 52.037 -0.176 0.000 0.623 23 A CB -0.914 17.942 19.000 -0.240 0.000 0.818 23 A HN 0.410 nan 8.150 nan 0.000 0.443 24 L N 0.007 121.175 121.223 -0.091 0.000 2.042 24 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 24 L C 2.415 179.234 176.870 -0.085 0.000 1.076 24 L CA 2.338 57.134 54.840 -0.073 0.000 0.749 24 L CB -0.417 41.601 42.059 -0.068 0.000 0.893 24 L HN 0.493 nan 8.230 nan 0.000 0.432 25 K N -1.417 118.916 120.400 -0.112 0.000 2.281 25 K HA -0.198 4.121 4.320 -0.001 0.000 0.203 25 K C 0.710 177.095 176.600 -0.359 0.000 1.046 25 K CA 1.553 57.708 56.287 -0.221 0.000 0.938 25 K CB -0.072 32.278 32.500 -0.251 0.000 0.737 25 K HN 0.494 nan 8.250 nan 0.000 0.458 26 H N -1.865 117.152 119.070 -0.089 0.000 2.486 26 H HA 0.233 4.788 4.556 -0.002 0.000 0.284 26 H C 0.502 175.788 175.328 -0.070 0.000 1.103 26 H CA 0.403 56.403 56.048 -0.080 0.000 1.089 26 H CB 1.305 31.011 29.762 -0.093 0.000 1.603 26 H HN 0.428 nan 8.280 nan 0.000 0.557 27 G N 0.834 109.631 108.800 -0.004 0.000 2.157 27 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 27 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 27 G C 0.069 174.957 174.900 -0.020 0.000 0.979 27 G CA -0.040 45.052 45.100 -0.014 0.000 0.650 27 G HN 0.351 nan 8.290 nan 0.000 0.529 28 I N 1.086 121.639 120.570 -0.028 0.000 2.328 28 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 28 I C 0.890 176.976 176.117 -0.052 0.000 1.012 28 I CA -0.941 60.334 61.300 -0.042 0.000 1.195 28 I CB 1.363 39.328 38.000 -0.058 0.000 1.350 28 I HN -0.085 nan 8.210 nan 0.000 0.464 29 N N 2.996 121.673 118.700 -0.039 0.000 2.409 29 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 29 N C -0.150 175.339 175.510 -0.036 0.000 1.032 29 N CA 0.910 53.941 53.050 -0.033 0.000 0.898 29 N CB 0.064 38.541 38.487 -0.017 0.000 0.971 29 N HN 0.527 nan 8.380 nan 0.000 0.441 30 D N -0.586 119.788 120.400 -0.043 0.000 2.616 30 D HA 0.119 4.758 4.640 -0.001 0.000 0.238 30 D C 0.772 177.018 176.300 -0.090 0.000 1.354 30 D CA -0.414 53.557 54.000 -0.048 0.000 0.970 30 D CB 0.953 41.762 40.800 0.015 0.000 1.369 30 D HN 0.060 nan 8.370 nan 0.000 0.585 31 I N -0.395 120.038 120.570 -0.228 0.000 3.111 31 I HA 0.089 4.258 4.170 -0.001 0.000 0.272 31 I C 0.524 176.514 176.117 -0.213 0.000 1.268 31 I CA 0.437 61.577 61.300 -0.266 0.000 1.467 31 I CB -0.241 37.550 38.000 -0.347 0.000 1.087 31 I HN 0.047 nan 8.210 nan 0.000 0.467 32 F N 1.733 121.701 119.950 0.031 0.000 2.765 32 F HA 0.374 4.902 4.527 0.001 0.000 0.302 32 F C 0.851 176.657 175.800 0.011 0.000 1.111 32 F CA -0.294 57.719 58.000 0.022 0.000 1.359 32 F CB -0.386 38.638 39.000 0.040 0.000 1.097 32 F HN 0.185 nan 8.300 nan 0.000 0.577 33 Q N -0.642 119.247 119.800 0.148 0.000 2.423 33 Q HA 0.257 4.596 4.340 -0.001 0.000 0.278 33 Q C -0.719 175.307 176.000 0.043 0.000 1.097 33 Q CA -0.946 54.909 55.803 0.087 0.000 0.809 33 Q CB 2.057 30.836 28.738 0.069 0.000 1.391 33 Q HN -0.024 nan 8.270 nan 0.000 0.428 34 D N 1.786 122.203 120.400 0.027 0.000 2.701 34 D HA -0.199 4.440 4.640 -0.001 0.000 0.235 34 D C -0.481 175.821 176.300 0.002 0.000 1.155 34 D CA 0.910 54.916 54.000 0.009 0.000 0.649 34 D CB -1.107 39.693 40.800 -0.001 0.000 1.050 34 D HN 0.697 nan 8.370 nan 0.000 0.425 35 N N -2.313 116.389 118.700 0.003 0.000 2.714 35 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 35 N C 1.468 176.965 175.510 -0.021 0.000 1.117 35 N CA 1.142 54.179 53.050 -0.022 0.000 0.719 35 N CB -1.288 37.181 38.487 -0.031 0.000 1.081 35 N HN 0.612 nan 8.380 nan 0.000 0.557 36 G N 0.302 109.097 108.800 -0.008 0.000 2.529 36 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 36 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 36 G C 1.553 176.445 174.900 -0.013 0.000 1.177 36 G CA 1.450 46.537 45.100 -0.021 0.000 0.773 36 G HN 0.515 nan 8.290 nan 0.000 0.573 37 G N 0.110 108.917 108.800 0.011 0.000 2.470 37 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.220 37 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.220 37 G C 1.824 176.782 174.900 0.097 0.000 1.121 37 G CA 1.177 46.350 45.100 0.121 0.000 0.766 37 G HN 0.509 nan 8.290 nan 0.000 0.553 38 K N -0.762 119.629 120.400 -0.015 0.000 2.128 38 K HA 0.187 4.506 4.320 -0.001 0.000 0.202 38 K C 2.238 178.868 176.600 0.049 0.000 1.050 38 K CA 0.224 56.484 56.287 -0.045 0.000 0.966 38 K CB -0.259 32.056 32.500 -0.308 0.000 0.759 38 K HN 0.196 nan 8.250 nan 0.000 0.454 39 L N 1.853 123.084 121.223 0.013 0.000 2.089 39 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 39 L C 2.030 178.887 176.870 -0.022 0.000 1.079 39 L CA 1.434 56.276 54.840 0.004 0.000 0.758 39 L CB -0.509 41.540 42.059 -0.018 0.000 0.891 39 L HN 0.130 nan 8.230 nan 0.000 0.433 40 L N -0.637 120.564 121.223 -0.037 0.000 2.046 40 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 40 L C 2.554 179.365 176.870 -0.098 0.000 1.077 40 L CA 2.184 56.964 54.840 -0.101 0.000 0.747 40 L CB -0.796 41.164 42.059 -0.165 0.000 0.896 40 L HN 0.569 nan 8.230 nan 0.000 0.432 41 Q N -1.198 118.597 119.800 -0.007 0.000 2.079 41 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 41 Q C 2.111 178.070 176.000 -0.068 0.000 0.974 41 Q CA 2.165 57.966 55.803 -0.002 0.000 0.840 41 Q CB -0.057 28.748 28.738 0.111 0.000 0.898 41 Q HN 0.455 nan 8.270 nan 0.000 0.430 42 V N 1.074 120.969 119.914 -0.032 0.000 2.343 42 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 42 V C 2.304 178.327 176.094 -0.117 0.000 1.051 42 V CA 1.539 63.793 62.300 -0.077 0.000 1.036 42 V CB -0.504 31.313 31.823 -0.010 0.000 0.654 42 V HN 0.404 nan 8.190 nan 0.000 0.451 43 L N -0.739 120.416 121.223 -0.114 0.000 2.017 43 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 43 L C 2.385 179.158 176.870 -0.161 0.000 1.073 43 L CA 1.557 56.317 54.840 -0.135 0.000 0.745 43 L CB -0.583 41.395 42.059 -0.135 0.000 0.894 43 L HN 0.300 nan 8.230 nan 0.000 0.432 44 L N -0.613 120.493 121.223 -0.195 0.000 2.141 44 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 44 L C 2.446 179.233 176.870 -0.138 0.000 1.094 44 L CA 1.102 55.826 54.840 -0.193 0.000 0.763 44 L CB -0.345 41.583 42.059 -0.219 0.000 0.908 44 L HN 0.257 nan 8.230 nan 0.000 0.437 45 I N -0.073 120.406 120.570 -0.153 0.000 2.233 45 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 45 I C 2.655 178.706 176.117 -0.110 0.000 1.093 45 I CA 1.857 63.064 61.300 -0.155 0.000 1.380 45 I CB -0.334 37.479 38.000 -0.312 0.000 1.067 45 I HN 0.370 nan 8.210 nan 0.000 0.413 46 T N -2.268 112.211 114.554 -0.124 0.000 3.054 46 T HA 0.175 4.524 4.350 -0.001 0.000 0.259 46 T C 1.607 176.250 174.700 -0.096 0.000 1.092 46 T CA 0.620 62.655 62.100 -0.108 0.000 1.121 46 T CB 0.332 69.112 68.868 -0.146 0.000 0.912 46 T HN 0.521 nan 8.240 nan 0.000 0.489 47 G N 1.200 109.945 108.800 -0.092 0.000 2.143 47 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.249 47 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.249 47 G C -0.043 174.818 174.900 -0.064 0.000 0.981 47 G CA 0.231 45.291 45.100 -0.066 0.000 0.665 47 G HN 0.629 nan 8.290 nan 0.000 0.528 48 L N -0.244 120.922 121.223 -0.096 0.000 2.468 48 L HA 0.756 5.095 4.340 -0.001 0.000 0.254 48 L C 0.877 177.720 176.870 -0.044 0.000 1.171 48 L CA 0.022 54.809 54.840 -0.087 0.000 0.809 48 L CB 1.521 43.485 42.059 -0.159 0.000 1.155 48 L HN 0.210 nan 8.230 nan 0.000 0.473 49 T N 0.375 114.921 114.554 -0.013 0.000 2.909 49 T HA 0.553 4.902 4.350 -0.001 0.000 0.299 49 T C -1.110 173.595 174.700 0.008 0.000 1.073 49 T CA -0.611 61.494 62.100 0.008 0.000 0.999 49 T CB 1.509 70.392 68.868 0.025 0.000 1.098 49 T HN 0.383 nan 8.240 nan 0.000 0.477 50 V N 4.035 123.953 119.914 0.007 0.000 2.394 50 V HA 0.712 4.831 4.120 -0.001 0.000 0.282 50 V C -0.280 175.815 176.094 0.002 0.000 1.031 50 V CA -0.834 61.466 62.300 0.000 0.000 0.881 50 V CB 0.661 32.478 31.823 -0.010 0.000 0.982 50 V HN 0.804 nan 8.190 nan 0.000 0.451 51 L N 6.098 127.321 121.223 0.001 0.000 2.379 51 L HA 0.560 4.899 4.340 -0.001 0.000 0.269 51 L C -1.902 174.964 176.870 -0.008 0.000 1.084 51 L CA -1.869 52.970 54.840 -0.002 0.000 0.802 51 L CB 1.623 43.682 42.059 0.000 0.000 1.175 51 L HN 0.483 nan 8.230 nan 0.000 0.448 52 P HA 0.087 nan 4.420 nan 0.000 0.271 52 P C 0.557 177.850 177.300 -0.011 0.000 1.216 52 P CA 0.324 63.417 63.100 -0.012 0.000 0.771 52 P CB 1.147 32.839 31.700 -0.014 0.000 0.864 53 G N 2.474 111.267 108.800 -0.011 0.000 2.176 53 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.253 53 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.253 53 G C 0.355 175.248 174.900 -0.011 0.000 0.979 53 G CA 0.169 45.263 45.100 -0.010 0.000 0.641 53 G HN 0.888 nan 8.290 nan 0.000 0.530 54 R N -0.484 120.009 120.500 -0.012 0.000 2.774 54 R HA 0.677 5.016 4.340 -0.001 0.000 0.269 54 R C 1.423 177.713 176.300 -0.016 0.000 1.068 54 R CA 0.335 56.426 56.100 -0.015 0.000 1.180 54 R CB 0.632 30.922 30.300 -0.016 0.000 1.077 54 R HN 0.589 nan 8.270 nan 0.000 0.513 55 A N 0.607 123.415 122.820 -0.019 0.000 2.195 55 A HA 0.304 4.624 4.320 -0.001 0.000 0.210 55 A C 0.897 178.469 177.584 -0.020 0.000 1.165 55 A CA 0.914 52.941 52.037 -0.016 0.000 0.806 55 A CB 0.003 18.995 19.000 -0.014 0.000 0.847 55 A HN 0.981 nan 8.150 nan 0.000 0.482 56 G N -0.801 107.981 108.800 -0.029 0.000 2.512 56 G HA2 0.270 4.229 3.960 -0.001 0.000 0.186 56 G HA3 0.270 4.229 3.960 -0.001 0.000 0.186 56 G C -1.492 173.380 174.900 -0.047 0.000 1.189 56 G CA -0.552 44.526 45.100 -0.036 0.000 0.994 56 G HN -0.019 nan 8.290 nan 0.000 0.506 57 N N 2.739 121.401 118.700 -0.063 0.000 3.303 57 N HA 0.238 4.977 4.740 -0.001 0.000 0.304 57 N C -0.925 174.530 175.510 -0.092 0.000 1.302 57 N CA 0.009 53.018 53.050 -0.069 0.000 1.213 57 N CB 0.025 38.472 38.487 -0.067 0.000 1.481 57 N HN 0.579 nan 8.380 nan 0.000 0.546 58 D N -1.220 119.137 120.400 -0.072 0.000 2.350 58 D HA 0.650 5.289 4.640 -0.001 0.000 0.245 58 D C -0.703 175.586 176.300 -0.019 0.000 1.036 58 D CA -0.867 53.094 54.000 -0.066 0.000 0.848 58 D CB 2.259 43.013 40.800 -0.077 0.000 1.307 58 D HN 0.060 nan 8.370 nan 0.000 0.469 59 A N 1.015 123.850 122.820 0.025 0.000 2.437 59 A HA 0.746 5.065 4.320 -0.001 0.000 0.292 59 A C -0.568 177.101 177.584 0.141 0.000 1.173 59 A CA -0.654 51.413 52.037 0.050 0.000 0.785 59 A CB 1.763 20.766 19.000 0.005 0.000 1.351 59 A HN 0.799 nan 8.150 nan 0.000 0.431 60 V N -1.133 118.854 119.914 0.122 0.000 2.962 60 V HA 0.785 4.904 4.120 -0.001 0.000 0.313 60 V C -0.845 175.339 176.094 0.150 0.000 1.099 60 V CA -0.574 61.829 62.300 0.171 0.000 0.971 60 V CB 1.712 33.586 31.823 0.085 0.000 1.028 60 V HN 1.068 nan 8.190 nan 0.000 0.430 61 D N 1.232 121.759 120.400 0.212 0.000 2.539 61 D HA 0.288 4.927 4.640 -0.001 0.000 0.280 61 D C 0.770 177.120 176.300 0.084 0.000 1.208 61 D CA -0.239 53.838 54.000 0.129 0.000 1.088 61 D CB 0.322 41.234 40.800 0.186 0.000 1.149 61 D HN 0.538 nan 8.370 nan 0.000 0.596 62 N N -1.101 117.636 118.700 0.061 0.000 2.166 62 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 62 N C 1.262 176.799 175.510 0.044 0.000 1.019 62 N CA 1.002 54.078 53.050 0.043 0.000 0.856 62 N CB -0.115 38.391 38.487 0.033 0.000 0.993 62 N HN 0.513 nan 8.380 nan 0.000 0.426 63 A N 0.246 123.100 122.820 0.056 0.000 2.276 63 A HA 0.333 4.653 4.320 -0.001 0.000 0.212 63 A C 1.420 179.028 177.584 0.040 0.000 1.230 63 A CA 0.635 52.699 52.037 0.045 0.000 0.844 63 A CB -0.420 18.607 19.000 0.046 0.000 0.860 63 A HN 0.376 nan 8.150 nan 0.000 0.486 64 G N -1.065 107.764 108.800 0.049 0.000 2.162 64 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 64 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 64 G C 0.270 175.186 174.900 0.026 0.000 0.976 64 G CA 0.515 45.636 45.100 0.036 0.000 0.655 64 G HN 0.873 nan 8.290 nan 0.000 0.533 65 Q N 1.119 120.940 119.800 0.035 0.000 2.313 65 Q HA 0.499 4.838 4.340 -0.001 0.000 0.266 65 Q C 0.345 176.295 176.000 -0.084 0.000 0.989 65 Q CA 0.041 55.806 55.803 -0.064 0.000 0.890 65 Q CB 0.559 29.226 28.738 -0.118 0.000 1.200 65 Q HN 0.368 nan 8.270 nan 0.000 0.396 66 E N 2.978 123.078 120.200 -0.166 0.000 2.313 66 E HA 0.224 4.573 4.350 -0.001 0.000 0.272 66 E C -1.134 175.302 176.600 -0.273 0.000 1.038 66 E CA -0.187 56.153 56.400 -0.100 0.000 0.863 66 E CB 0.626 30.282 29.700 -0.074 0.000 1.060 66 E HN 0.615 nan 8.360 nan 0.000 0.402 67 Y N 0.345 120.622 120.300 -0.039 0.000 2.534 67 Y HA 0.200 4.749 4.550 -0.002 0.000 0.345 67 Y C -0.086 175.715 175.900 -0.164 0.000 1.031 67 Y CA -1.019 57.045 58.100 -0.061 0.000 1.022 67 Y CB 1.687 40.124 38.460 -0.039 0.000 1.292 67 Y HN 0.353 nan 8.280 nan 0.000 0.459 68 E N 1.870 121.979 120.200 -0.152 0.000 2.156 68 E HA 0.565 4.914 4.350 -0.001 0.000 0.279 68 E C -1.988 174.375 176.600 -0.395 0.000 0.965 68 E CA -0.437 55.698 56.400 -0.441 0.000 0.789 68 E CB 0.752 29.830 29.700 -1.036 0.000 1.098 68 E HN 0.479 nan 8.360 nan 0.000 0.397 69 L N 4.870 125.925 121.223 -0.280 0.000 2.295 69 L HA 0.502 4.841 4.340 -0.001 0.000 0.285 69 L C -0.217 176.538 176.870 -0.191 0.000 1.035 69 L CA -0.376 54.342 54.840 -0.204 0.000 0.806 69 L CB 1.262 43.260 42.059 -0.101 0.000 1.214 69 L HN 0.420 nan 8.230 nan 0.000 0.426 70 K N 1.879 122.179 120.400 -0.166 0.000 2.375 70 K HA 0.720 5.039 4.320 -0.001 0.000 0.249 70 K C -1.089 175.679 176.600 0.280 0.000 0.942 70 K CA -0.636 55.660 56.287 0.014 0.000 0.806 70 K CB 2.413 34.874 32.500 -0.065 0.000 1.227 70 K HN 0.457 nan 8.250 nan 0.000 0.430 71 S N 1.520 117.449 115.700 0.382 0.000 2.536 71 S HA 0.625 5.094 4.470 -0.001 0.000 0.287 71 S C -0.875 173.942 174.600 0.362 0.000 1.101 71 S CA -0.716 57.751 58.200 0.445 0.000 0.950 71 S CB 1.562 64.916 63.200 0.258 0.000 1.056 71 S HN 0.564 nan 8.310 nan 0.000 0.481 72 I N 2.486 123.215 120.570 0.266 0.000 2.730 72 I HA 0.484 4.653 4.170 -0.001 0.000 0.298 72 I C -1.406 174.743 176.117 0.052 0.000 1.089 72 I CA -0.731 60.531 61.300 -0.065 0.000 1.041 72 I CB 1.959 39.540 38.000 -0.697 0.000 1.235 72 I HN 0.532 nan 8.210 nan 0.000 0.423 73 N N 6.987 125.686 118.700 -0.000 0.000 2.609 73 N HA 0.259 4.998 4.740 -0.001 0.000 0.234 73 N C 0.640 176.151 175.510 0.001 0.000 1.001 73 N CA -0.573 52.502 53.050 0.042 0.000 0.926 73 N CB 0.652 39.147 38.487 0.014 0.000 1.130 73 N HN 0.654 nan 8.380 nan 0.000 0.510 74 I N -1.227 119.352 120.570 0.014 0.000 3.241 74 I HA 0.026 4.196 4.170 -0.001 0.000 0.280 74 I C 0.209 176.328 176.117 0.004 0.000 1.320 74 I CA 0.679 61.973 61.300 -0.009 0.000 1.413 74 I CB 0.081 38.081 38.000 0.001 0.000 1.060 74 I HN 0.088 nan 8.210 nan 0.000 0.500 75 D N 1.345 121.755 120.400 0.017 0.000 2.317 75 D HA 0.078 4.717 4.640 -0.001 0.000 0.211 75 D C 2.058 178.360 176.300 0.004 0.000 0.966 75 D CA 1.020 55.029 54.000 0.014 0.000 0.876 75 D CB 0.391 41.204 40.800 0.022 0.000 0.927 75 D HN 0.488 nan 8.370 nan 0.000 0.519 76 L N -1.538 119.683 121.223 -0.004 0.000 2.526 76 L HA 0.180 4.519 4.340 -0.001 0.000 0.210 76 L C 1.092 177.951 176.870 -0.018 0.000 1.048 76 L CA 0.270 55.105 54.840 -0.010 0.000 0.852 76 L CB 0.631 42.683 42.059 -0.011 0.000 1.128 76 L HN -0.164 nan 8.230 nan 0.000 0.482 77 T N -1.411 113.124 114.554 -0.032 0.000 2.841 77 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 77 T C -0.625 174.035 174.700 -0.066 0.000 1.166 77 T CA -0.500 61.575 62.100 -0.042 0.000 1.007 77 T CB 1.695 70.537 68.868 -0.043 0.000 1.253 77 T HN -0.157 nan 8.240 nan 0.000 0.511 78 K N 0.650 121.016 120.400 -0.056 0.000 2.469 78 K HA 0.352 4.671 4.320 -0.001 0.000 0.204 78 K C 0.352 176.916 176.600 -0.060 0.000 1.047 78 K CA -0.130 56.120 56.287 -0.062 0.000 1.072 78 K CB 1.131 33.620 32.500 -0.018 0.000 0.863 78 K HN 0.654 nan 8.250 nan 0.000 0.530 79 G N 0.499 109.259 108.800 -0.067 0.000 2.617 79 G HA2 0.543 4.502 3.960 -0.001 0.000 0.306 79 G HA3 0.543 4.502 3.960 -0.001 0.000 0.306 79 G C -1.165 173.735 174.900 0.001 0.000 1.360 79 G CA -0.532 44.571 45.100 0.005 0.000 0.983 79 G HN -0.077 nan 8.290 nan 0.000 0.496 80 F N 1.496 121.509 119.950 0.104 0.000 2.443 80 F HA 0.337 4.863 4.527 -0.001 0.000 0.353 80 F C 1.362 177.255 175.800 0.156 0.000 1.101 80 F CA 0.245 58.355 58.000 0.185 0.000 1.226 80 F CB 1.434 40.647 39.000 0.356 0.000 1.140 80 F HN 0.248 nan 8.300 nan 0.000 0.557 81 S N 1.093 116.970 115.700 0.295 0.000 2.593 81 S HA 0.262 4.731 4.470 -0.001 0.000 0.269 81 S C 0.903 175.642 174.600 0.231 0.000 1.334 81 S CA 0.019 58.329 58.200 0.184 0.000 1.015 81 S CB 1.215 64.481 63.200 0.110 0.000 0.912 81 S HN 0.846 nan 8.310 nan 0.000 0.541 82 T N -1.020 113.619 114.554 0.141 0.000 3.447 82 T HA 0.270 4.619 4.350 -0.001 0.000 0.218 82 T C -0.150 174.622 174.700 0.120 0.000 0.972 82 T CA -0.124 62.081 62.100 0.174 0.000 1.264 82 T CB -0.091 68.833 68.868 0.094 0.000 1.284 82 T HN 0.616 nan 8.240 nan 0.000 0.361 83 H N -0.055 118.992 119.070 -0.039 0.000 2.954 83 H HA 0.343 4.899 4.556 -0.001 0.000 0.361 83 H C -0.324 175.020 175.328 0.026 0.000 1.122 83 H CA -0.299 55.734 56.048 -0.026 0.000 1.217 83 H CB 1.937 31.621 29.762 -0.131 0.000 1.776 83 H HN 0.634 nan 8.280 nan 0.000 0.533 84 H N 3.321 122.365 119.070 -0.044 0.000 2.559 84 H HA -0.023 4.531 4.556 -0.002 0.000 0.273 84 H C 0.098 175.563 175.328 0.228 0.000 1.000 84 H CA 0.588 56.674 56.048 0.063 0.000 1.195 84 H CB 0.356 30.107 29.762 -0.019 0.000 1.368 84 H HN 0.492 nan 8.280 nan 0.000 0.592 85 H N -0.335 119.069 119.070 0.557 0.000 2.490 85 H HA 0.163 4.718 4.556 -0.002 0.000 0.230 85 H C -1.207 174.129 175.328 0.013 0.000 1.417 85 H CA -0.916 55.285 56.048 0.255 0.000 1.449 85 H CB -0.374 29.484 29.762 0.161 0.000 1.649 85 H HN 0.143 nan 8.280 nan 0.000 0.519 86 M N 4.016 123.459 119.600 -0.261 0.000 2.219 86 M HA 0.199 4.678 4.480 -0.001 0.000 0.353 86 M C -0.793 175.281 176.300 -0.377 0.000 1.304 86 M CA 0.354 55.397 55.300 -0.428 0.000 1.115 86 M CB 0.217 32.584 32.600 -0.388 0.000 1.664 86 M HN 0.863 nan 8.290 nan 0.000 0.459 87 N N 3.513 121.906 118.700 -0.513 0.000 3.116 87 N HA 0.537 5.276 4.740 -0.001 0.000 0.244 87 N C -2.950 172.158 175.510 -0.671 0.000 1.485 87 N CA -1.439 51.170 53.050 -0.736 0.000 0.884 87 N CB 0.387 38.486 38.487 -0.646 0.000 1.415 87 N HN 0.188 nan 8.380 nan 0.000 0.524 88 P HA -0.135 nan 4.420 nan 0.000 0.217 88 P C 1.158 178.239 177.300 -0.363 0.000 1.148 88 P CA 1.000 63.765 63.100 -0.558 0.000 0.828 88 P CB 0.269 31.578 31.700 -0.651 0.000 0.783 89 V N -0.501 119.203 119.914 -0.350 0.000 2.358 89 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 89 V C 2.289 178.260 176.094 -0.206 0.000 1.047 89 V CA 1.457 63.628 62.300 -0.215 0.000 1.035 89 V CB -0.954 30.781 31.823 -0.146 0.000 0.658 89 V HN 0.052 nan 8.190 nan 0.000 0.452 90 I N -0.160 120.237 120.570 -0.289 0.000 2.202 90 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 90 I C 2.372 178.374 176.117 -0.192 0.000 1.091 90 I CA 1.810 62.931 61.300 -0.299 0.000 1.368 90 I CB -0.921 36.734 38.000 -0.574 0.000 1.058 90 I HN 0.258 nan 8.210 nan 0.000 0.410 91 I N 1.213 121.658 120.570 -0.208 0.000 2.208 91 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 91 I C 2.747 178.720 176.117 -0.240 0.000 1.097 91 I CA 1.381 62.557 61.300 -0.208 0.000 1.363 91 I CB -0.482 37.389 38.000 -0.214 0.000 1.051 91 I HN 0.133 nan 8.210 nan 0.000 0.413 92 A N 1.001 123.707 122.820 -0.190 0.000 1.978 92 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 92 A C 2.277 179.804 177.584 -0.095 0.000 1.170 92 A CA 1.791 53.745 52.037 -0.138 0.000 0.636 92 A CB -0.476 18.456 19.000 -0.113 0.000 0.810 92 A HN 0.410 nan 8.150 nan 0.000 0.448 93 K N -0.437 119.913 120.400 -0.082 0.000 2.148 93 K HA 0.053 4.372 4.320 -0.001 0.000 0.204 93 K C 2.180 178.776 176.600 -0.007 0.000 1.050 93 K CA 1.010 57.270 56.287 -0.045 0.000 0.942 93 K CB -0.224 32.249 32.500 -0.044 0.000 0.724 93 K HN 0.443 nan 8.250 nan 0.000 0.446 94 A N 1.538 124.371 122.820 0.022 0.000 1.903 94 A HA -0.047 4.273 4.320 -0.001 0.000 0.213 94 A C 1.949 179.670 177.584 0.229 0.000 1.185 94 A CA 0.540 52.701 52.037 0.207 0.000 0.628 94 A CB -0.247 19.024 19.000 0.452 0.000 0.830 94 A HN 0.127 nan 8.150 nan 0.000 0.446 95 R N -0.222 120.249 120.500 -0.049 0.000 2.159 95 R HA -0.265 4.074 4.340 -0.001 0.000 0.252 95 R C 2.121 178.511 176.300 0.150 0.000 1.144 95 R CA 2.267 58.370 56.100 0.005 0.000 0.961 95 R CB -0.378 29.867 30.300 -0.092 0.000 0.877 95 R HN 0.670 nan 8.270 nan 0.000 0.444 96 Q N 0.076 119.935 119.800 0.098 0.000 2.424 96 Q HA 0.045 4.384 4.340 -0.001 0.000 0.204 96 Q C 0.248 176.299 176.000 0.085 0.000 0.933 96 Q CA 0.333 56.184 55.803 0.079 0.000 0.929 96 Q CB 0.765 29.522 28.738 0.031 0.000 1.037 96 Q HN 0.207 nan 8.270 nan 0.000 0.511 97 V N -1.844 118.154 119.914 0.140 0.000 2.667 97 V HA 0.569 4.689 4.120 -0.001 0.000 0.308 97 V C -2.805 173.442 176.094 0.254 0.000 1.048 97 V CA -3.048 59.309 62.300 0.095 0.000 0.928 97 V CB 1.426 33.253 31.823 0.006 0.000 1.004 97 V HN -0.156 nan 8.190 nan 0.000 0.444 98 P HA 0.309 nan 4.420 nan 0.000 0.274 98 P C -1.396 176.205 177.300 0.502 0.000 1.237 98 P CA 0.047 63.323 63.100 0.294 0.000 0.793 98 P CB 0.334 32.137 31.700 0.171 0.000 0.977 99 W N 1.375 122.753 121.300 0.130 0.000 2.627 99 W HA 0.450 5.109 4.660 -0.002 0.000 0.339 99 W C -0.611 175.894 176.519 -0.023 0.000 1.058 99 W CA -0.266 57.064 57.345 -0.026 0.000 1.223 99 W CB 0.693 30.021 29.460 -0.220 0.000 1.389 99 W HN 0.085 nan 8.180 nan 0.000 0.541 100 I N 3.629 124.210 120.570 0.018 0.000 2.362 100 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 100 I C -1.081 174.955 176.117 -0.135 0.000 0.994 100 I CA -1.164 60.154 61.300 0.030 0.000 1.158 100 I CB 0.373 38.360 38.000 -0.021 0.000 1.315 100 I HN 0.157 nan 8.210 nan 0.000 0.451 101 F N 4.683 124.700 119.950 0.111 0.000 2.402 101 F HA 0.615 5.141 4.527 -0.002 0.000 0.355 101 F C 0.607 176.549 175.800 0.237 0.000 1.123 101 F CA -0.606 57.421 58.000 0.045 0.000 1.021 101 F CB 1.735 40.596 39.000 -0.231 0.000 1.160 101 F HN 0.491 nan 8.300 nan 0.000 0.451 102 A N 5.231 128.326 122.820 0.459 0.000 2.292 102 A HA 0.794 5.113 4.320 -0.001 0.000 0.319 102 A C -0.571 177.292 177.584 0.464 0.000 1.206 102 A CA -0.581 51.674 52.037 0.363 0.000 0.835 102 A CB 0.445 19.611 19.000 0.277 0.000 1.164 102 A HN 0.756 nan 8.150 nan 0.000 0.505 103 I N 2.401 123.139 120.570 0.281 0.000 2.339 103 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 103 I C -1.151 174.978 176.117 0.020 0.000 0.994 103 I CA -0.270 61.171 61.300 0.235 0.000 1.191 103 I CB 1.018 39.169 38.000 0.251 0.000 1.343 103 I HN 0.640 nan 8.210 nan 0.000 0.458 104 Y N 5.003 125.368 120.300 0.108 0.000 2.429 104 Y HA 0.478 5.028 4.550 -0.001 0.000 0.342 104 Y C 0.294 176.221 175.900 0.046 0.000 1.004 104 Y CA -0.844 57.301 58.100 0.075 0.000 1.075 104 Y CB 1.794 40.290 38.460 0.060 0.000 1.214 104 Y HN 0.329 nan 8.280 nan 0.000 0.455 105 R N 2.371 122.995 120.500 0.207 0.000 2.471 105 R HA 0.317 4.656 4.340 -0.001 0.000 0.292 105 R C 0.632 177.012 176.300 0.134 0.000 1.192 105 R CA 0.469 56.644 56.100 0.126 0.000 1.257 105 R CB 0.433 30.784 30.300 0.085 0.000 1.130 105 R HN 1.090 nan 8.270 nan 0.000 0.558 106 G N 2.771 111.640 108.800 0.115 0.000 3.879 106 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.318 106 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.318 106 G C 0.595 175.544 174.900 0.082 0.000 1.344 106 G CA 0.279 45.423 45.100 0.073 0.000 1.024 106 G HN 0.474 nan 8.290 nan 0.000 0.681 107 I N 2.389 123.024 120.570 0.109 0.000 4.403 107 I HA 0.480 4.649 4.170 -0.001 0.000 0.331 107 I C 1.677 177.959 176.117 0.274 0.000 1.327 107 I CA 0.779 62.144 61.300 0.108 0.000 1.175 107 I CB 0.137 38.152 38.000 0.025 0.000 1.165 107 I HN 0.674 nan 8.210 nan 0.000 0.413 108 A N 2.165 125.129 122.820 0.241 0.000 2.302 108 A HA 0.359 4.678 4.320 -0.001 0.000 0.295 108 A C 0.148 177.814 177.584 0.136 0.000 1.235 108 A CA -0.201 51.945 52.037 0.182 0.000 0.876 108 A CB 0.015 19.075 19.000 0.100 0.000 1.133 108 A HN 0.265 nan 8.150 nan 0.000 0.533 109 I N 2.218 122.770 120.570 -0.030 0.000 2.618 109 I HA 0.061 4.230 4.170 -0.001 0.000 0.284 109 I C 1.066 177.114 176.117 -0.115 0.000 1.146 109 I CA 0.253 61.283 61.300 -0.450 0.000 1.425 109 I CB 0.671 38.379 38.000 -0.488 0.000 1.383 109 I HN 0.901 nan 8.210 nan 0.000 0.562 110 E N 6.103 126.242 120.200 -0.102 0.000 2.256 110 E HA 0.290 4.639 4.350 -0.001 0.000 0.198 110 E C -0.288 176.380 176.600 0.114 0.000 0.908 110 E CA 0.429 56.853 56.400 0.040 0.000 0.915 110 E CB 0.922 30.649 29.700 0.045 0.000 0.890 110 E HN 0.744 nan 8.360 nan 0.000 0.484 111 A N 0.310 123.214 122.820 0.140 0.000 2.601 111 A HA 0.650 4.969 4.320 -0.001 0.000 0.291 111 A C -1.497 176.213 177.584 0.210 0.000 1.075 111 A CA -0.639 51.519 52.037 0.201 0.000 0.671 111 A CB 0.990 20.111 19.000 0.202 0.000 1.277 111 A HN 0.089 nan 8.150 nan 0.000 0.417 112 I N 0.661 121.313 120.570 0.137 0.000 2.533 112 I HA 0.491 4.661 4.170 -0.001 0.000 0.290 112 I C -1.520 174.596 176.117 -0.001 0.000 1.056 112 I CA -0.378 61.006 61.300 0.141 0.000 1.057 112 I CB 1.958 40.004 38.000 0.076 0.000 1.240 112 I HN 0.678 nan 8.210 nan 0.000 0.423 113 Y N 4.041 124.458 120.300 0.195 0.000 2.562 113 Y HA 0.634 5.183 4.550 -0.002 0.000 0.343 113 Y C -0.099 175.942 175.900 0.235 0.000 1.025 113 Y CA -0.800 57.408 58.100 0.181 0.000 1.082 113 Y CB 2.085 40.635 38.460 0.151 0.000 1.264 113 Y HN 0.431 nan 8.280 nan 0.000 0.478 114 R N 2.189 122.899 120.500 0.350 0.000 2.534 114 R HA 0.725 5.064 4.340 -0.001 0.000 0.301 114 R C -2.325 174.168 176.300 0.321 0.000 0.961 114 R CA -0.639 55.655 56.100 0.323 0.000 0.871 114 R CB 0.871 31.305 30.300 0.223 0.000 1.170 114 R HN 0.662 nan 8.270 nan 0.000 0.446 115 L N 2.981 124.424 121.223 0.367 0.000 2.362 115 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 115 L C -0.261 176.745 176.870 0.226 0.000 1.002 115 L CA -0.562 54.436 54.840 0.264 0.000 0.818 115 L CB 1.988 44.204 42.059 0.261 0.000 1.298 115 L HN 0.635 nan 8.230 nan 0.000 0.420 116 E N 2.932 123.220 120.200 0.147 0.000 2.280 116 E HA 0.290 4.639 4.350 -0.001 0.000 0.264 116 E C -1.834 174.816 176.600 0.083 0.000 1.064 116 E CA -1.785 54.690 56.400 0.123 0.000 0.900 116 E CB 0.597 30.352 29.700 0.093 0.000 1.123 116 E HN 0.295 nan 8.360 nan 0.000 0.418 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.244 178.563 177.300 0.032 0.000 1.150 117 P CA 1.450 64.608 63.100 0.096 0.000 0.843 117 P CB 0.316 32.097 31.700 0.135 0.000 0.787 118 K N -0.130 120.291 120.400 0.035 0.000 2.097 118 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 118 K C 1.273 177.867 176.600 -0.010 0.000 1.049 118 K CA 1.363 57.661 56.287 0.018 0.000 0.933 118 K CB -0.782 31.735 32.500 0.029 0.000 0.717 118 K HN 0.237 nan 8.250 nan 0.000 0.442 119 D N 0.122 120.518 120.400 -0.007 0.000 2.363 119 D HA -0.059 4.580 4.640 -0.001 0.000 0.220 119 D C 1.508 177.781 176.300 -0.044 0.000 0.994 119 D CA 0.522 54.514 54.000 -0.013 0.000 0.890 119 D CB 0.348 41.160 40.800 0.021 0.000 0.906 119 D HN 0.203 nan 8.370 nan 0.000 0.530 120 L N 0.256 121.368 121.223 -0.186 0.000 2.638 120 L HA 0.077 4.416 4.340 -0.001 0.000 0.232 120 L C 2.143 178.567 176.870 -0.744 0.000 1.099 120 L CA 0.009 54.560 54.840 -0.482 0.000 0.883 120 L CB 0.410 42.010 42.059 -0.764 0.000 1.136 120 L HN -0.251 nan 8.230 nan 0.000 0.492 121 E N 0.420 120.381 120.200 -0.398 0.000 2.219 121 E HA -0.257 4.092 4.350 -0.001 0.000 0.198 121 E C 1.906 178.358 176.600 -0.246 0.000 0.998 121 E CA 1.234 57.495 56.400 -0.233 0.000 0.818 121 E CB -0.062 29.622 29.700 -0.027 0.000 0.741 121 E HN 0.394 nan 8.360 nan 0.000 0.477 122 F N 0.429 120.137 119.950 -0.404 0.000 2.091 122 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 122 F C 1.919 177.292 175.800 -0.711 0.000 1.103 122 F CA 1.591 59.299 58.000 -0.487 0.000 1.228 122 F CB -0.674 38.014 39.000 -0.519 0.000 0.984 122 F HN 0.019 nan 8.300 nan 0.000 0.477 123 Y N -1.370 118.391 120.300 -0.899 0.000 2.263 123 Y HA -0.188 4.361 4.550 -0.001 0.000 0.292 123 Y C 2.346 177.424 175.900 -1.369 0.000 1.130 123 Y CA 1.569 58.851 58.100 -1.363 0.000 1.179 123 Y CB -0.970 36.601 38.460 -1.482 0.000 0.998 123 Y HN 0.053 nan 8.280 nan 0.000 0.532 124 Y N 0.244 120.118 120.300 -0.711 0.000 2.181 124 Y HA -0.241 4.308 4.550 -0.002 0.000 0.288 124 Y C 2.113 177.852 175.900 -0.267 0.000 1.146 124 Y CA 0.855 58.730 58.100 -0.375 0.000 1.164 124 Y CB -1.059 37.301 38.460 -0.166 0.000 0.982 124 Y HN 0.159 nan 8.280 nan 0.000 0.515 125 D N -0.125 120.184 120.400 -0.151 0.000 2.144 125 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 125 D C 2.162 178.358 176.300 -0.173 0.000 0.984 125 D CA 1.131 55.057 54.000 -0.124 0.000 0.834 125 D CB -0.201 40.510 40.800 -0.148 0.000 0.955 125 D HN 0.279 nan 8.370 nan 0.000 0.465 126 K N -0.082 120.072 120.400 -0.411 0.000 2.002 126 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 126 K C 2.081 178.672 176.600 -0.014 0.000 1.048 126 K CA 0.985 57.066 56.287 -0.344 0.000 0.930 126 K CB -0.061 32.044 32.500 -0.657 0.000 0.714 126 K HN 0.129 nan 8.250 nan 0.000 0.438 127 W N 1.414 122.705 121.300 -0.014 0.000 2.358 127 W HA -0.098 4.562 4.660 -0.000 0.000 0.303 127 W C 2.008 178.557 176.519 0.050 0.000 1.208 127 W CA 0.707 58.073 57.345 0.036 0.000 1.274 127 W CB -0.973 28.518 29.460 0.052 0.000 1.138 127 W HN 0.356 nan 8.180 nan 0.000 0.515 128 E N 0.470 120.820 120.200 0.250 0.000 2.072 128 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 128 E C 2.343 179.123 176.600 0.301 0.000 0.985 128 E CA 1.391 57.902 56.400 0.185 0.000 0.801 128 E CB -0.140 29.666 29.700 0.176 0.000 0.750 128 E HN 0.069 nan 8.360 nan 0.000 0.452 129 R N 0.690 121.340 120.500 0.250 0.000 2.096 129 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 129 R C 2.333 178.772 176.300 0.232 0.000 1.127 129 R CA 1.712 57.958 56.100 0.243 0.000 0.968 129 R CB -0.030 30.333 30.300 0.105 0.000 0.861 129 R HN -0.018 nan 8.270 nan 0.000 0.440 130 K N -0.758 119.764 120.400 0.204 0.000 2.116 130 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 130 K C 1.824 178.525 176.600 0.169 0.000 1.052 130 K CA 1.151 57.542 56.287 0.172 0.000 0.952 130 K CB -0.296 32.308 32.500 0.174 0.000 0.729 130 K HN 0.247 nan 8.250 nan 0.000 0.446 131 W N 1.165 122.448 121.300 -0.027 0.000 2.338 131 W HA -0.275 4.383 4.660 -0.002 0.000 0.304 131 W C 1.453 177.874 176.519 -0.163 0.000 1.212 131 W CA 1.869 59.124 57.345 -0.150 0.000 1.264 131 W CB -0.422 28.850 29.460 -0.314 0.000 1.142 131 W HN 0.097 nan 8.180 nan 0.000 0.512 132 Y N 0.392 120.726 120.300 0.057 0.000 2.089 132 Y HA -0.262 4.287 4.550 -0.001 0.000 0.282 132 Y C 2.914 178.779 175.900 -0.059 0.000 1.139 132 Y CA 2.156 60.189 58.100 -0.111 0.000 1.123 132 Y CB -1.338 37.150 38.460 0.046 0.000 0.980 132 Y HN -0.195 nan 8.280 nan 0.000 0.493 133 S N -0.051 115.746 115.700 0.162 0.000 2.372 133 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 133 S C 1.320 175.934 174.600 0.023 0.000 1.044 133 S CA 1.818 60.069 58.200 0.086 0.000 1.050 133 S CB -0.608 62.641 63.200 0.081 0.000 0.901 133 S HN 0.444 nan 8.310 nan 0.000 0.447 134 D N 0.523 120.911 120.400 -0.020 0.000 2.390 134 D HA 0.226 4.865 4.640 -0.001 0.000 0.235 134 D C 1.253 177.494 176.300 -0.098 0.000 1.040 134 D CA 0.794 54.761 54.000 -0.055 0.000 0.923 134 D CB -0.552 40.213 40.800 -0.059 0.000 0.886 134 D HN 0.498 nan 8.370 nan 0.000 0.532 135 G N 0.915 109.665 108.800 -0.084 0.000 2.182 135 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 135 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 135 G C -0.049 174.733 174.900 -0.198 0.000 1.042 135 G CA 0.027 45.057 45.100 -0.117 0.000 0.775 135 G HN 0.422 nan 8.290 nan 0.000 0.501 136 H N -2.057 116.539 119.070 -0.789 0.000 2.931 136 H HA -0.131 4.424 4.556 -0.002 0.000 0.290 136 H C 0.756 175.614 175.328 -0.784 0.000 1.264 136 H CA 1.401 56.573 56.048 -1.461 0.000 1.140 136 H CB -1.476 27.707 29.762 -0.965 0.000 1.343 136 H HN 0.868 nan 8.280 nan 0.000 0.403 137 K N 1.497 121.656 120.400 -0.403 0.000 2.234 137 K HA 0.166 4.485 4.320 -0.001 0.000 0.282 137 K C -0.282 176.425 176.600 0.178 0.000 1.039 137 K CA -0.666 55.594 56.287 -0.045 0.000 0.928 137 K CB 0.720 33.201 32.500 -0.032 0.000 1.039 137 K HN 0.064 nan 8.250 nan 0.000 0.470 138 D N 3.283 123.857 120.400 0.289 0.000 2.443 138 D HA 0.055 4.694 4.640 -0.001 0.000 0.239 138 D C 0.162 176.579 176.300 0.196 0.000 1.136 138 D CA 0.246 54.436 54.000 0.317 0.000 0.879 138 D CB 0.584 41.551 40.800 0.278 0.000 1.195 138 D HN 0.381 nan 8.370 nan 0.000 0.443 139 I N 2.060 122.708 120.570 0.129 0.000 2.342 139 I HA 0.050 4.219 4.170 -0.001 0.000 0.291 139 I C 0.774 176.901 176.117 0.017 0.000 1.010 139 I CA -0.638 60.685 61.300 0.038 0.000 1.308 139 I CB 0.590 38.555 38.000 -0.058 0.000 1.400 139 I HN 0.105 nan 8.210 nan 0.000 0.488 140 N N 6.772 125.482 118.700 0.016 0.000 2.508 140 N HA -0.015 4.724 4.740 -0.001 0.000 0.253 140 N C 0.043 175.505 175.510 -0.081 0.000 1.145 140 N CA 0.282 53.327 53.050 -0.008 0.000 0.973 140 N CB -0.334 38.122 38.487 -0.052 0.000 1.305 140 N HN 0.565 nan 8.380 nan 0.000 0.506 141 N N 1.837 120.497 118.700 -0.067 0.000 2.671 141 N HA -0.121 4.618 4.740 -0.001 0.000 0.261 141 N C -2.577 172.861 175.510 -0.120 0.000 1.053 141 N CA 0.105 53.101 53.050 -0.090 0.000 0.732 141 N CB -0.386 38.050 38.487 -0.084 0.000 0.887 141 N HN 0.468 nan 8.380 nan 0.000 0.546 142 P HA 0.130 nan 4.420 nan 0.000 0.271 142 P C -0.349 176.906 177.300 -0.075 0.000 1.218 142 P CA 0.168 63.152 63.100 -0.194 0.000 0.780 142 P CB 0.732 32.130 31.700 -0.503 0.000 0.901 143 K N 2.307 122.744 120.400 0.061 0.000 2.118 143 K HA 0.543 4.862 4.320 -0.001 0.000 0.254 143 K C 0.099 176.737 176.600 0.064 0.000 0.961 143 K CA -0.877 55.469 56.287 0.098 0.000 0.876 143 K CB 1.456 34.005 32.500 0.081 0.000 1.077 143 K HN 0.477 nan 8.250 nan 0.000 0.440 144 I N 3.663 124.262 120.570 0.049 0.000 2.354 144 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 144 I C -2.242 173.895 176.117 0.033 0.000 1.007 144 I CA -2.394 58.775 61.300 -0.219 0.000 1.167 144 I CB 1.704 39.589 38.000 -0.192 0.000 1.320 144 I HN 0.126 nan 8.210 nan 0.000 0.458 145 P HA -0.008 nan 4.420 nan 0.000 0.265 145 P C 1.076 178.466 177.300 0.151 0.000 1.193 145 P CA -0.028 63.139 63.100 0.111 0.000 0.765 145 P CB 0.831 32.619 31.700 0.146 0.000 0.823 146 V N 4.208 124.197 119.914 0.125 0.000 2.392 146 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 146 V C 2.330 178.445 176.094 0.036 0.000 1.059 146 V CA 1.966 64.340 62.300 0.124 0.000 1.051 146 V CB -0.918 30.923 31.823 0.030 0.000 0.658 146 V HN 0.682 nan 8.190 nan 0.000 0.455 147 K N -0.833 119.595 120.400 0.046 0.000 2.103 147 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 147 K C 2.209 178.822 176.600 0.022 0.000 1.048 147 K CA 2.016 58.315 56.287 0.019 0.000 0.930 147 K CB -0.346 32.183 32.500 0.048 0.000 0.716 147 K HN 0.550 nan 8.250 nan 0.000 0.444 148 Y N 0.843 121.132 120.300 -0.019 0.000 2.181 148 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 148 Y C 1.893 177.741 175.900 -0.086 0.000 1.146 148 Y CA 1.519 59.623 58.100 0.007 0.000 1.164 148 Y CB -0.158 38.325 38.460 0.038 0.000 0.982 148 Y HN -0.153 nan 8.280 nan 0.000 0.515 149 V N 0.557 120.395 119.914 -0.128 0.000 2.295 149 V HA -0.386 3.734 4.120 -0.001 0.000 0.246 149 V C 2.320 178.109 176.094 -0.508 0.000 1.049 149 V CA 2.428 64.492 62.300 -0.393 0.000 1.024 149 V CB -0.638 30.833 31.823 -0.586 0.000 0.648 149 V HN 0.479 nan 8.190 nan 0.000 0.447 150 M N -0.758 118.507 119.600 -0.559 0.000 2.296 150 M HA -0.166 4.313 4.480 -0.001 0.000 0.265 150 M C 2.073 178.183 176.300 -0.317 0.000 1.064 150 M CA 1.713 56.590 55.300 -0.705 0.000 1.109 150 M CB -0.405 31.944 32.600 -0.419 0.000 1.396 150 M HN 0.421 nan 8.290 nan 0.000 0.430 151 E N -0.935 119.113 120.200 -0.253 0.000 2.102 151 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 151 E C 1.776 178.178 176.600 -0.329 0.000 0.971 151 E CA 0.668 56.922 56.400 -0.244 0.000 0.821 151 E CB 0.080 29.638 29.700 -0.237 0.000 0.777 151 E HN 0.616 nan 8.360 nan 0.000 0.460 152 H N -0.193 118.638 119.070 -0.397 0.000 2.562 152 H HA 0.151 4.706 4.556 -0.001 0.000 0.267 152 H C 1.045 176.269 175.328 -0.174 0.000 0.959 152 H CA 0.454 56.287 56.048 -0.359 0.000 1.204 152 H CB 0.575 29.955 29.762 -0.637 0.000 1.430 152 H HN 0.026 nan 8.280 nan 0.000 0.545 153 G N 0.243 109.041 108.800 -0.003 0.000 2.535 153 G HA2 0.260 4.219 3.960 -0.001 0.000 0.303 153 G HA3 0.260 4.219 3.960 -0.001 0.000 0.303 153 G C -0.499 174.537 174.900 0.226 0.000 1.237 153 G CA -0.274 44.911 45.100 0.141 0.000 0.986 153 G HN 0.034 nan 8.290 nan 0.000 0.494 154 T N 0.469 115.162 114.554 0.231 0.000 2.758 154 T HA 0.307 4.656 4.350 -0.001 0.000 0.285 154 T C 0.170 174.901 174.700 0.051 0.000 0.981 154 T CA -0.413 61.769 62.100 0.136 0.000 0.965 154 T CB 1.170 70.089 68.868 0.084 0.000 0.927 154 T HN 0.461 nan 8.240 nan 0.000 0.448 155 K N 3.752 124.077 120.400 -0.126 0.000 2.383 155 K HA 0.227 4.546 4.320 -0.001 0.000 0.286 155 K C 1.003 177.463 176.600 -0.234 0.000 1.051 155 K CA -0.115 55.872 56.287 -0.501 0.000 0.974 155 K CB 0.146 32.359 32.500 -0.477 0.000 0.968 155 K HN 0.716 nan 8.250 nan 0.000 0.475 156 I N 1.546 122.002 120.570 -0.190 0.000 4.154 156 I HA 0.287 4.457 4.170 -0.001 0.000 0.334 156 I C -0.503 175.625 176.117 0.018 0.000 1.371 156 I CA -0.578 60.688 61.300 -0.057 0.000 1.110 156 I CB 0.238 38.232 38.000 -0.010 0.000 1.085 156 I HN 0.537 nan 8.210 nan 0.000 0.398 157 Y N 0.000 120.194 120.300 -0.177 0.000 2.660 157 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 157 Y CA 0.000 58.020 58.100 -0.133 0.000 1.940 157 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758