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 3pel_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 5.957 125.002 119.070 -0.040 0.000 2.652 2 H HA 0.745 5.291 4.556 -0.016 0.000 0.298 2 H C -1.068 174.232 175.328 -0.047 0.000 1.076 2 H CA -0.089 55.934 56.048 -0.041 0.000 1.360 2 H CB 1.249 30.991 29.762 -0.034 0.000 1.421 2 H HN 0.569 nan 8.280 nan 0.000 0.464 3 L N 4.511 125.411 121.223 -0.539 0.000 2.317 3 L HA 0.301 4.631 4.340 -0.016 0.000 0.281 3 L C 0.518 176.984 176.870 -0.672 0.000 1.024 3 L CA -0.526 54.024 54.840 -0.483 0.000 0.810 3 L CB 1.767 43.656 42.059 -0.282 0.000 1.240 3 L HN 0.887 nan 8.230 nan 0.000 0.427 4 T N -0.375 113.919 114.554 -0.433 0.000 2.802 4 T HA 0.299 4.640 4.350 -0.016 0.000 0.305 4 T C 1.395 175.994 174.700 -0.168 0.000 1.053 4 T CA -0.011 61.946 62.100 -0.239 0.000 1.058 4 T CB 0.761 69.573 68.868 -0.093 0.000 0.988 4 T HN 0.665 nan 8.240 nan 0.000 0.539 5 A N 0.388 123.152 122.820 -0.094 0.000 1.917 5 A HA -0.151 4.160 4.320 -0.016 0.000 0.219 5 A C 2.339 179.880 177.584 -0.071 0.000 1.182 5 A CA 2.125 54.119 52.037 -0.070 0.000 0.633 5 A CB -1.214 17.764 19.000 -0.036 0.000 0.819 5 A HN 1.057 nan 8.150 nan 0.000 0.448 6 E N -0.261 119.901 120.200 -0.064 0.000 2.051 6 E HA -0.239 4.101 4.350 -0.016 0.000 0.192 6 E C 1.938 178.490 176.600 -0.080 0.000 0.991 6 E CA 1.468 57.833 56.400 -0.059 0.000 0.799 6 E CB -0.163 29.510 29.700 -0.046 0.000 0.748 6 E HN 0.759 nan 8.360 nan 0.000 0.449 7 E N 0.379 120.516 120.200 -0.104 0.000 2.077 7 E HA -0.187 4.154 4.350 -0.016 0.000 0.193 7 E C 2.157 178.661 176.600 -0.159 0.000 0.989 7 E CA 1.120 57.440 56.400 -0.132 0.000 0.800 7 E CB 0.028 29.637 29.700 -0.151 0.000 0.746 7 E HN 0.178 nan 8.360 nan 0.000 0.452 8 K N 0.418 120.726 120.400 -0.155 0.000 2.063 8 K HA -0.142 4.168 4.320 -0.016 0.000 0.208 8 K C 2.439 178.970 176.600 -0.116 0.000 1.048 8 K CA 1.300 57.496 56.287 -0.152 0.000 0.928 8 K CB -0.237 32.186 32.500 -0.128 0.000 0.713 8 K HN -0.035 nan 8.250 nan 0.000 0.442 9 S N 1.098 116.749 115.700 -0.083 0.000 2.368 9 S HA -0.083 4.377 4.470 -0.016 0.000 0.225 9 S C 1.952 176.526 174.600 -0.043 0.000 1.030 9 S CA 0.884 59.054 58.200 -0.050 0.000 0.999 9 S CB -0.201 62.977 63.200 -0.037 0.000 0.844 9 S HN 0.196 nan 8.310 nan 0.000 0.459 10 L N 0.920 122.107 121.223 -0.061 0.000 2.046 10 L HA -0.074 4.256 4.340 -0.016 0.000 0.208 10 L C 2.533 179.388 176.870 -0.025 0.000 1.077 10 L CA 1.067 55.880 54.840 -0.043 0.000 0.747 10 L CB -0.658 41.364 42.059 -0.062 0.000 0.896 10 L HN 0.240 nan 8.230 nan 0.000 0.432 11 V N -0.945 118.878 119.914 -0.152 0.000 2.270 11 V HA -0.260 3.850 4.120 -0.016 0.000 0.245 11 V C 2.561 178.649 176.094 -0.009 0.000 1.043 11 V CA 2.100 64.211 62.300 -0.315 0.000 1.014 11 V CB -0.341 31.119 31.823 -0.606 0.000 0.645 11 V HN 0.366 nan 8.190 nan 0.000 0.447 12 S N 0.473 116.162 115.700 -0.018 0.000 2.382 12 S HA -0.116 4.345 4.470 -0.016 0.000 0.228 12 S C 2.071 176.749 174.600 0.130 0.000 1.027 12 S CA 1.274 59.521 58.200 0.078 0.000 0.991 12 S CB -0.719 62.495 63.200 0.024 0.000 0.823 12 S HN 0.698 nan 8.310 nan 0.000 0.469 13 G N 1.445 110.290 108.800 0.076 0.000 2.440 13 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.218 13 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.218 13 G C 1.403 176.338 174.900 0.058 0.000 1.154 13 G CA 0.894 46.030 45.100 0.060 0.000 0.767 13 G HN 0.423 nan 8.290 nan 0.000 0.552 14 L N -0.902 120.361 121.223 0.066 0.000 2.072 14 L HA 0.189 4.519 4.340 -0.016 0.000 0.205 14 L C 2.463 179.357 176.870 0.041 0.000 1.079 14 L CA 1.111 55.889 54.840 -0.103 0.000 0.752 14 L CB -0.313 41.682 42.059 -0.106 0.000 0.906 14 L HN 0.449 nan 8.230 nan 0.000 0.436 15 W N 0.254 121.599 121.300 0.074 0.000 2.374 15 W HA -0.156 4.494 4.660 -0.017 0.000 0.288 15 W C 1.897 178.477 176.519 0.100 0.000 1.218 15 W CA 1.311 58.731 57.345 0.126 0.000 1.245 15 W CB -0.261 29.293 29.460 0.156 0.000 1.126 15 W HN 0.368 nan 8.180 nan 0.000 0.545 16 G N 0.429 109.347 108.800 0.198 0.000 2.470 16 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.220 16 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.220 16 G C 1.469 176.403 174.900 0.057 0.000 1.121 16 G CA 0.591 45.753 45.100 0.104 0.000 0.766 16 G HN 0.249 nan 8.290 nan 0.000 0.553 17 K N -0.233 120.225 120.400 0.097 0.000 2.367 17 K HA 0.213 4.524 4.320 -0.016 0.000 0.194 17 K C 0.300 177.023 176.600 0.206 0.000 1.027 17 K CA -0.339 56.058 56.287 0.183 0.000 1.075 17 K CB 0.872 33.572 32.500 0.334 0.000 0.845 17 K HN 0.103 nan 8.250 nan 0.000 0.529 18 V N 3.236 123.196 119.914 0.076 0.000 2.599 18 V HA -0.070 4.040 4.120 -0.016 0.000 0.300 18 V C 0.480 176.471 176.094 -0.172 0.000 1.034 18 V CA -0.321 61.924 62.300 -0.092 0.000 1.115 18 V CB 0.413 31.925 31.823 -0.518 0.000 0.934 18 V HN 0.290 nan 8.190 nan 0.000 0.485 19 N N 4.385 122.985 118.700 -0.165 0.000 2.400 19 N HA 0.007 4.738 4.740 -0.016 0.000 0.267 19 N C 0.899 176.310 175.510 -0.165 0.000 1.208 19 N CA 0.056 53.029 53.050 -0.130 0.000 0.951 19 N CB 1.413 39.854 38.487 -0.076 0.000 1.227 19 N HN 0.599 nan 8.380 nan 0.000 0.488 20 V N 0.341 120.169 119.914 -0.143 0.000 3.141 20 V HA -0.011 4.100 4.120 -0.016 0.000 0.265 20 V C 0.949 177.000 176.094 -0.072 0.000 1.126 20 V CA 1.189 63.412 62.300 -0.129 0.000 1.141 20 V CB -0.121 31.647 31.823 -0.091 0.000 0.743 20 V HN 0.334 nan 8.190 nan 0.000 0.492 21 D N 0.102 120.468 120.400 -0.057 0.000 2.305 21 D HA 0.038 4.669 4.640 -0.016 0.000 0.206 21 D C 2.044 178.328 176.300 -0.027 0.000 0.974 21 D CA 0.789 54.771 54.000 -0.031 0.000 0.871 21 D CB 0.360 41.147 40.800 -0.022 0.000 0.947 21 D HN 0.555 nan 8.370 nan 0.000 0.516 22 E N -0.284 119.890 120.200 -0.043 0.000 2.354 22 E HA 0.072 4.413 4.350 -0.016 0.000 0.203 22 E C 2.291 178.858 176.600 -0.055 0.000 0.841 22 E CA 0.090 56.478 56.400 -0.020 0.000 1.046 22 E CB 0.146 29.863 29.700 0.027 0.000 1.040 22 E HN 0.006 nan 8.360 nan 0.000 0.504 23 V N 1.592 121.410 119.914 -0.161 0.000 2.343 23 V HA -0.184 3.927 4.120 -0.016 0.000 0.247 23 V C 2.357 178.363 176.094 -0.147 0.000 1.051 23 V CA 2.308 64.442 62.300 -0.275 0.000 1.036 23 V CB -0.967 30.592 31.823 -0.441 0.000 0.654 23 V HN 0.336 nan 8.190 nan 0.000 0.451 24 G N -0.191 108.559 108.800 -0.084 0.000 2.402 24 G HA2 -0.127 3.824 3.960 -0.016 0.000 0.216 24 G HA3 -0.127 3.824 3.960 -0.016 0.000 0.216 24 G C 1.616 176.524 174.900 0.014 0.000 1.162 24 G CA 0.864 45.957 45.100 -0.010 0.000 0.777 24 G HN 0.585 nan 8.290 nan 0.000 0.539 25 G N 0.400 109.207 108.800 0.012 0.000 2.408 25 G HA2 -0.081 3.870 3.960 -0.016 0.000 0.217 25 G HA3 -0.081 3.870 3.960 -0.016 0.000 0.217 25 G C 1.604 176.512 174.900 0.013 0.000 1.150 25 G CA 0.967 46.084 45.100 0.029 0.000 0.776 25 G HN 0.515 nan 8.290 nan 0.000 0.542 26 E N 0.411 120.612 120.200 0.002 0.000 2.106 26 E HA 0.020 4.361 4.350 -0.016 0.000 0.192 26 E C 2.926 179.517 176.600 -0.016 0.000 0.984 26 E CA 0.635 57.038 56.400 0.005 0.000 0.806 26 E CB -0.114 29.616 29.700 0.050 0.000 0.750 26 E HN 0.401 nan 8.360 nan 0.000 0.458 27 A N 1.294 124.098 122.820 -0.026 0.000 1.877 27 A HA -0.172 4.139 4.320 -0.016 0.000 0.216 27 A C 2.167 179.757 177.584 0.009 0.000 1.186 27 A CA 1.057 53.081 52.037 -0.021 0.000 0.620 27 A CB -0.591 18.387 19.000 -0.038 0.000 0.822 27 A HN 0.222 nan 8.150 nan 0.000 0.443 28 L N 0.167 121.404 121.223 0.024 0.000 2.046 28 L HA -0.025 4.306 4.340 -0.016 0.000 0.208 28 L C 2.417 179.258 176.870 -0.048 0.000 1.077 28 L CA 2.313 57.161 54.840 0.013 0.000 0.747 28 L CB -1.070 41.016 42.059 0.044 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 G N -0.895 107.883 108.800 -0.038 0.000 2.446 29 G HA2 -0.274 3.677 3.960 -0.016 0.000 0.217 29 G HA3 -0.274 3.677 3.960 -0.016 0.000 0.217 29 G C 1.777 176.636 174.900 -0.067 0.000 1.168 29 G CA 0.815 45.883 45.100 -0.054 0.000 0.771 29 G HN 0.386 nan 8.290 nan 0.000 0.551 30 R N -0.624 119.841 120.500 -0.058 0.000 2.092 30 R HA 0.048 4.378 4.340 -0.016 0.000 0.231 30 R C 2.500 178.757 176.300 -0.073 0.000 1.119 30 R CA 0.940 56.993 56.100 -0.078 0.000 0.970 30 R CB -0.467 29.788 30.300 -0.076 0.000 0.864 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 1.126 122.345 121.223 -0.008 0.000 2.012 31 L HA -0.173 4.158 4.340 -0.016 0.000 0.210 31 L C 1.883 178.731 176.870 -0.036 0.000 1.073 31 L CA 1.716 56.595 54.840 0.066 0.000 0.748 31 L CB -0.245 41.865 42.059 0.085 0.000 0.891 31 L HN 0.136 nan 8.230 nan 0.000 0.431 32 L N -1.232 119.936 121.223 -0.090 0.000 2.275 32 L HA -0.162 4.169 4.340 -0.016 0.000 0.215 32 L C 2.264 179.054 176.870 -0.135 0.000 1.119 32 L CA 1.009 55.776 54.840 -0.121 0.000 0.790 32 L CB -0.324 41.647 42.059 -0.147 0.000 0.919 32 L HN 0.321 nan 8.230 nan 0.000 0.443 33 I N -1.674 118.810 120.570 -0.144 0.000 2.556 33 I HA -0.124 4.037 4.170 -0.016 0.000 0.251 33 I C 2.228 178.205 176.117 -0.234 0.000 1.105 33 I CA 0.417 61.625 61.300 -0.153 0.000 1.436 33 I CB 0.014 37.938 38.000 -0.125 0.000 1.139 33 I HN -0.104 nan 8.210 nan 0.000 0.438 34 V N -0.210 119.497 119.914 -0.346 0.000 2.453 34 V HA -0.190 3.920 4.120 -0.016 0.000 0.247 34 V C 0.240 175.815 176.094 -0.865 0.000 1.048 34 V CA 1.375 63.306 62.300 -0.614 0.000 1.049 34 V CB -0.641 30.703 31.823 -0.798 0.000 0.672 34 V HN 0.335 nan 8.190 nan 0.000 0.457 35 Y N 0.332 120.382 120.300 -0.416 0.000 2.747 35 Y HA 0.388 4.936 4.550 -0.005 0.000 0.362 35 Y C -1.718 173.562 175.900 -1.033 0.000 1.026 35 Y CA -2.864 54.636 58.100 -1.000 0.000 1.135 35 Y CB 0.340 38.154 38.460 -1.076 0.000 1.175 35 Y HN 0.152 nan 8.280 nan 0.000 0.643 36 P HA -0.160 nan 4.420 nan 0.000 0.225 36 P C 1.111 178.382 177.300 -0.049 0.000 1.148 36 P CA 1.218 64.216 63.100 -0.170 0.000 0.779 36 P CB -0.056 31.625 31.700 -0.032 0.000 0.780 37 W N 1.241 122.608 121.300 0.112 0.000 2.421 37 W HA -0.101 4.552 4.660 -0.011 0.000 0.270 37 W C 1.598 178.195 176.519 0.130 0.000 1.233 37 W CA 1.614 59.009 57.345 0.084 0.000 1.226 37 W CB -2.475 27.029 29.460 0.074 0.000 1.121 37 W HN -0.054 nan 8.180 nan 0.000 0.579 38 T N -1.552 112.928 114.554 -0.123 0.000 3.007 38 T HA -0.197 4.144 4.350 -0.016 0.000 0.270 38 T C 1.537 176.473 174.700 0.393 0.000 1.107 38 T CA 1.554 63.796 62.100 0.237 0.000 1.118 38 T CB -0.601 68.324 68.868 0.094 0.000 0.889 38 T HN 0.474 nan 8.240 nan 0.000 0.506 39 Q N 0.541 120.456 119.800 0.192 0.000 2.234 39 Q HA -0.058 4.272 4.340 -0.016 0.000 0.206 39 Q C 2.466 178.561 176.000 0.159 0.000 0.980 39 Q CA 1.047 56.971 55.803 0.203 0.000 0.869 39 Q CB -0.296 28.490 28.738 0.080 0.000 0.912 39 Q HN 0.573 nan 8.270 nan 0.000 0.436 40 R N 0.304 120.811 120.500 0.011 0.000 2.117 40 R HA -0.171 4.159 4.340 -0.016 0.000 0.243 40 R C 1.215 177.328 176.300 -0.311 0.000 1.143 40 R CA 1.384 57.359 56.100 -0.207 0.000 0.968 40 R CB -0.095 29.969 30.300 -0.394 0.000 0.863 40 R HN 0.216 nan 8.270 nan 0.000 0.444 41 F N -1.081 118.804 119.950 -0.109 0.000 2.802 41 F HA 0.061 4.574 4.527 -0.023 0.000 0.300 41 F C 0.379 175.725 175.800 -0.758 0.000 1.168 41 F CA 0.407 58.146 58.000 -0.435 0.000 1.433 41 F CB 0.297 38.931 39.000 -0.609 0.000 1.115 41 F HN -0.072 nan 8.300 nan 0.000 0.582 42 F N -0.889 119.002 119.950 -0.097 0.000 2.879 42 F HA 0.205 4.720 4.527 -0.020 0.000 0.354 42 F C 1.228 176.985 175.800 -0.072 0.000 1.291 42 F CA -0.912 56.895 58.000 -0.321 0.000 1.238 42 F CB -0.227 38.378 39.000 -0.657 0.000 1.005 42 F HN -0.170 nan 8.300 nan 0.000 0.508 43 D N 0.613 121.070 120.400 0.095 0.000 2.149 43 D HA -0.192 4.438 4.640 -0.016 0.000 0.198 43 D C 2.249 178.660 176.300 0.184 0.000 0.990 43 D CA 1.927 55.996 54.000 0.115 0.000 0.839 43 D CB 0.312 41.145 40.800 0.054 0.000 0.948 43 D HN 0.208 nan 8.370 nan 0.000 0.460 44 S N -1.385 114.468 115.700 0.256 0.000 2.607 44 S HA -0.025 4.436 4.470 -0.016 0.000 0.224 44 S C 1.262 176.075 174.600 0.356 0.000 0.969 44 S CA -0.110 58.251 58.200 0.269 0.000 0.927 44 S CB -0.534 62.807 63.200 0.236 0.000 0.772 44 S HN 0.145 nan 8.310 nan 0.000 0.533 45 F N 2.483 122.496 119.950 0.104 0.000 2.776 45 F HA 0.421 4.941 4.527 -0.011 0.000 0.300 45 F C 1.882 177.716 175.800 0.057 0.000 1.116 45 F CA -0.322 57.733 58.000 0.092 0.000 1.375 45 F CB -0.400 38.674 39.000 0.123 0.000 1.109 45 F HN 0.481 nan 8.300 nan 0.000 0.585 46 G N 0.116 109.043 108.800 0.212 0.000 2.542 46 G HA2 -0.284 3.667 3.960 -0.016 0.000 0.235 46 G HA3 -0.284 3.667 3.960 -0.016 0.000 0.235 46 G C -0.600 174.367 174.900 0.111 0.000 1.286 46 G CA -0.352 44.820 45.100 0.121 0.000 0.904 46 G HN 0.161 nan 8.290 nan 0.000 0.577 47 D N 0.790 121.234 120.400 0.073 0.000 2.434 47 D HA 0.354 4.984 4.640 -0.016 0.000 0.252 47 D C 1.222 177.556 176.300 0.056 0.000 1.185 47 D CA 0.390 54.423 54.000 0.055 0.000 0.886 47 D CB 0.152 40.973 40.800 0.036 0.000 1.148 47 D HN 0.481 nan 8.370 nan 0.000 0.483 48 L N 2.745 123.997 121.223 0.048 0.000 3.333 48 L HA 0.061 4.391 4.340 -0.016 0.000 0.299 48 L C 1.783 178.662 176.870 0.015 0.000 1.256 48 L CA -0.135 54.723 54.840 0.031 0.000 1.037 48 L CB 0.278 42.358 42.059 0.035 0.000 1.423 48 L HN 0.325 nan 8.230 nan 0.000 0.605 49 S N -1.447 114.263 115.700 0.017 0.000 2.489 49 S HA -0.003 4.458 4.470 -0.016 0.000 0.228 49 S C 0.995 175.596 174.600 0.002 0.000 0.995 49 S CA 0.623 58.830 58.200 0.011 0.000 0.934 49 S CB -0.392 62.816 63.200 0.014 0.000 0.771 49 S HN 0.460 nan 8.310 nan 0.000 0.522 50 T N -3.003 111.550 114.554 -0.002 0.000 2.906 50 T HA 0.589 4.930 4.350 -0.016 0.000 0.295 50 T C -2.729 171.960 174.700 -0.018 0.000 1.075 50 T CA -1.879 60.215 62.100 -0.010 0.000 1.005 50 T CB 1.666 70.529 68.868 -0.008 0.000 1.136 50 T HN -0.250 nan 8.240 nan 0.000 0.498 51 P HA -0.089 nan 4.420 nan 0.000 0.215 51 P C 0.942 178.226 177.300 -0.027 0.000 1.157 51 P CA 1.180 64.259 63.100 -0.036 0.000 0.874 51 P CB 0.007 31.682 31.700 -0.042 0.000 0.790 52 D N -1.004 119.384 120.400 -0.020 0.000 2.144 52 D HA -0.116 4.515 4.640 -0.016 0.000 0.199 52 D C 1.997 178.292 176.300 -0.009 0.000 0.984 52 D CA 1.541 55.532 54.000 -0.015 0.000 0.834 52 D CB -0.804 39.989 40.800 -0.012 0.000 0.955 52 D HN 0.065 nan 8.370 nan 0.000 0.465 53 A N 0.476 123.293 122.820 -0.005 0.000 1.902 53 A HA -0.129 4.181 4.320 -0.016 0.000 0.217 53 A C 2.515 180.103 177.584 0.006 0.000 1.181 53 A CA 1.189 53.228 52.037 0.003 0.000 0.623 53 A CB -0.704 18.301 19.000 0.008 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N -0.072 119.840 119.914 -0.003 0.000 2.295 54 V HA -0.265 3.846 4.120 -0.016 0.000 0.246 54 V C 2.560 178.651 176.094 -0.005 0.000 1.049 54 V CA 1.997 64.292 62.300 -0.008 0.000 1.024 54 V CB -0.645 31.159 31.823 -0.032 0.000 0.648 54 V HN 0.505 nan 8.190 nan 0.000 0.447 55 M N 0.621 120.214 119.600 -0.012 0.000 2.476 55 M HA -0.003 4.467 4.480 -0.016 0.000 0.262 55 M C 2.115 178.414 176.300 -0.001 0.000 1.079 55 M CA 1.563 56.858 55.300 -0.009 0.000 1.104 55 M CB -1.187 31.403 32.600 -0.016 0.000 1.409 55 M HN 0.620 nan 8.290 nan 0.000 0.467 56 S N -1.084 114.616 115.700 0.001 0.000 2.540 56 S HA 0.086 4.547 4.470 -0.016 0.000 0.218 56 S C 0.706 175.311 174.600 0.008 0.000 0.977 56 S CA -0.514 57.687 58.200 0.002 0.000 0.918 56 S CB -0.288 62.912 63.200 -0.000 0.000 0.806 56 S HN 0.378 nan 8.310 nan 0.000 0.496 57 N N 2.101 120.811 118.700 0.016 0.000 2.438 57 N HA 0.234 4.965 4.740 -0.016 0.000 0.267 57 N C 1.175 176.695 175.510 0.018 0.000 1.222 57 N CA 0.604 53.670 53.050 0.026 0.000 0.930 57 N CB 1.236 39.756 38.487 0.055 0.000 1.083 57 N HN 0.354 nan 8.380 nan 0.000 0.476 58 A N 4.647 127.466 122.820 -0.003 0.000 1.933 58 A HA -0.173 4.138 4.320 -0.016 0.000 0.218 58 A C 2.057 179.619 177.584 -0.037 0.000 1.175 58 A CA 1.392 53.419 52.037 -0.016 0.000 0.628 58 A CB -0.216 18.769 19.000 -0.025 0.000 0.814 58 A HN 0.679 nan 8.150 nan 0.000 0.444 59 K N -0.214 120.130 120.400 -0.093 0.000 2.097 59 K HA -0.009 4.302 4.320 -0.016 0.000 0.205 59 K C 1.673 178.227 176.600 -0.076 0.000 1.050 59 K CA 1.507 57.645 56.287 -0.248 0.000 0.938 59 K CB -0.598 31.534 32.500 -0.614 0.000 0.718 59 K HN 0.180 nan 8.250 nan 0.000 0.442 60 V N 1.295 121.279 119.914 0.118 0.000 2.332 60 V HA -0.282 3.828 4.120 -0.016 0.000 0.248 60 V C 2.084 178.272 176.094 0.155 0.000 1.055 60 V CA 2.016 64.455 62.300 0.232 0.000 1.038 60 V CB -0.393 31.506 31.823 0.127 0.000 0.651 60 V HN 0.347 nan 8.190 nan 0.000 0.450 61 K N 0.157 120.605 120.400 0.081 0.000 2.026 61 K HA -0.130 4.180 4.320 -0.016 0.000 0.208 61 K C 2.319 178.959 176.600 0.066 0.000 1.048 61 K CA 1.543 57.864 56.287 0.056 0.000 0.929 61 K CB -0.434 32.082 32.500 0.027 0.000 0.713 61 K HN 0.478 nan 8.250 nan 0.000 0.439 62 A N 0.813 123.670 122.820 0.061 0.000 1.873 62 A HA -0.212 4.099 4.320 -0.016 0.000 0.215 62 A C 1.981 179.639 177.584 0.124 0.000 1.186 62 A CA 1.782 53.857 52.037 0.062 0.000 0.616 62 A CB -0.755 18.259 19.000 0.023 0.000 0.823 62 A HN 0.385 nan 8.150 nan 0.000 0.442 63 H N -0.367 118.768 119.070 0.108 0.000 2.389 63 H HA 0.006 4.552 4.556 -0.017 0.000 0.299 63 H C 2.131 177.579 175.328 0.200 0.000 1.081 63 H CA 1.705 57.883 56.048 0.217 0.000 1.345 63 H CB -0.492 29.541 29.762 0.452 0.000 1.393 63 H HN 0.350 nan 8.280 nan 0.000 0.520 64 G N 0.385 109.277 108.800 0.152 0.000 2.442 64 G HA2 -0.341 3.610 3.960 -0.016 0.000 0.219 64 G HA3 -0.341 3.610 3.960 -0.016 0.000 0.219 64 G C 1.706 176.632 174.900 0.044 0.000 1.141 64 G CA 0.859 46.007 45.100 0.080 0.000 0.763 64 G HN 0.446 nan 8.290 nan 0.000 0.554 65 K N 0.486 120.911 120.400 0.040 0.000 2.097 65 K HA -0.062 4.249 4.320 -0.016 0.000 0.206 65 K C 2.457 179.084 176.600 0.046 0.000 1.049 65 K CA 1.241 57.550 56.287 0.037 0.000 0.933 65 K CB -0.122 32.396 32.500 0.030 0.000 0.717 65 K HN 0.239 nan 8.250 nan 0.000 0.442 66 K N 0.035 120.442 120.400 0.011 0.000 2.057 66 K HA -0.077 4.234 4.320 -0.016 0.000 0.206 66 K C 1.997 178.613 176.600 0.027 0.000 1.050 66 K CA 1.262 57.552 56.287 0.005 0.000 0.935 66 K CB 0.005 32.487 32.500 -0.030 0.000 0.715 66 K HN -0.027 nan 8.250 nan 0.000 0.439 67 V N 1.756 121.661 119.914 -0.016 0.000 2.343 67 V HA -0.237 3.874 4.120 -0.016 0.000 0.247 67 V C 2.211 178.504 176.094 0.330 0.000 1.051 67 V CA 1.424 63.802 62.300 0.129 0.000 1.036 67 V CB -0.390 31.517 31.823 0.141 0.000 0.654 67 V HN 0.230 nan 8.190 nan 0.000 0.451 68 L N 0.788 122.176 121.223 0.275 0.000 2.046 68 L HA -0.165 4.166 4.340 -0.016 0.000 0.208 68 L C 2.178 179.296 176.870 0.414 0.000 1.077 68 L CA 2.296 57.350 54.840 0.357 0.000 0.747 68 L CB -0.876 41.276 42.059 0.156 0.000 0.896 68 L HN 0.430 nan 8.230 nan 0.000 0.432 69 N N -1.600 117.254 118.700 0.257 0.000 2.166 69 N HA -0.214 4.516 4.740 -0.016 0.000 0.186 69 N C 2.036 177.676 175.510 0.217 0.000 1.019 69 N CA 1.372 54.556 53.050 0.224 0.000 0.856 69 N CB -0.145 38.419 38.487 0.127 0.000 0.993 69 N HN 0.379 nan 8.380 nan 0.000 0.426 70 S N -1.278 114.543 115.700 0.202 0.000 2.383 70 S HA -0.042 4.419 4.470 -0.016 0.000 0.227 70 S C 1.607 176.336 174.600 0.214 0.000 1.026 70 S CA 0.778 59.065 58.200 0.146 0.000 0.981 70 S CB -0.498 62.791 63.200 0.148 0.000 0.818 70 S HN 0.383 nan 8.310 nan 0.000 0.472 71 F N 1.847 121.951 119.950 0.257 0.000 2.134 71 F HA -0.049 4.465 4.527 -0.021 0.000 0.299 71 F C 2.852 178.698 175.800 0.077 0.000 1.097 71 F CA 1.447 59.564 58.000 0.196 0.000 1.264 71 F CB -0.653 38.480 39.000 0.220 0.000 1.001 71 F HN 0.160 nan 8.300 nan 0.000 0.479 72 S N -0.306 115.637 115.700 0.406 0.000 2.383 72 S HA -0.200 4.261 4.470 -0.016 0.000 0.229 72 S C 1.612 176.272 174.600 0.100 0.000 1.030 72 S CA 1.438 59.809 58.200 0.286 0.000 1.002 72 S CB -0.374 63.126 63.200 0.500 0.000 0.829 72 S HN 0.362 nan 8.310 nan 0.000 0.467 73 D N 1.164 121.607 120.400 0.072 0.000 2.144 73 D HA -0.038 4.592 4.640 -0.016 0.000 0.199 73 D C 2.162 178.417 176.300 -0.075 0.000 0.984 73 D CA 1.200 55.169 54.000 -0.051 0.000 0.834 73 D CB -0.770 39.927 40.800 -0.171 0.000 0.955 73 D HN 0.472 nan 8.370 nan 0.000 0.465 74 G N 0.618 109.438 108.800 0.034 0.000 2.418 74 G HA2 -0.201 3.750 3.960 -0.016 0.000 0.217 74 G HA3 -0.201 3.750 3.960 -0.016 0.000 0.217 74 G C 1.651 176.549 174.900 -0.003 0.000 1.158 74 G CA 0.255 45.440 45.100 0.141 0.000 0.771 74 G HN 0.185 nan 8.290 nan 0.000 0.545 75 L N 0.149 121.316 121.223 -0.093 0.000 2.131 75 L HA 0.047 4.377 4.340 -0.016 0.000 0.210 75 L C 2.606 179.403 176.870 -0.121 0.000 1.092 75 L CA 1.432 56.157 54.840 -0.192 0.000 0.759 75 L CB -0.089 41.728 42.059 -0.403 0.000 0.903 75 L HN 0.148 nan 8.230 nan 0.000 0.435 76 K N -0.798 119.557 120.400 -0.075 0.000 2.426 76 K HA 0.120 4.430 4.320 -0.016 0.000 0.193 76 K C 0.265 176.834 176.600 -0.051 0.000 1.028 76 K CA 0.311 56.568 56.287 -0.050 0.000 1.047 76 K CB 0.182 32.665 32.500 -0.027 0.000 0.821 76 K HN 0.237 nan 8.250 nan 0.000 0.513 77 N N 0.772 119.439 118.700 -0.054 0.000 2.622 77 N HA 0.122 4.853 4.740 -0.016 0.000 0.304 77 N C 0.424 175.917 175.510 -0.029 0.000 1.844 77 N CA 0.054 53.075 53.050 -0.048 0.000 0.886 77 N CB 0.840 39.283 38.487 -0.074 0.000 1.366 77 N HN 0.023 nan 8.380 nan 0.000 0.491 78 L N -0.126 121.074 121.223 -0.038 0.000 2.191 78 L HA -0.092 4.238 4.340 -0.016 0.000 0.212 78 L C 1.232 178.089 176.870 -0.021 0.000 1.103 78 L CA 1.192 56.010 54.840 -0.037 0.000 0.769 78 L CB 0.020 42.037 42.059 -0.070 0.000 0.908 78 L HN 0.039 nan 8.230 nan 0.000 0.438 79 D N -0.821 119.568 120.400 -0.018 0.000 2.349 79 D HA -0.047 4.584 4.640 -0.016 0.000 0.215 79 D C 0.741 177.031 176.300 -0.016 0.000 1.016 79 D CA 0.608 54.603 54.000 -0.008 0.000 0.870 79 D CB 0.082 40.881 40.800 -0.002 0.000 0.917 79 D HN 0.352 nan 8.370 nan 0.000 0.524 80 N N 0.799 119.487 118.700 -0.020 0.000 2.672 80 N HA 0.121 4.852 4.740 -0.016 0.000 0.295 80 N C 0.889 176.392 175.510 -0.012 0.000 1.924 80 N CA -0.062 52.972 53.050 -0.026 0.000 0.851 80 N CB 0.531 38.997 38.487 -0.035 0.000 1.281 80 N HN -0.085 nan 8.380 nan 0.000 0.494 81 L N 0.553 121.786 121.223 0.017 0.000 2.109 81 L HA -0.058 4.273 4.340 -0.016 0.000 0.207 81 L C 2.316 179.269 176.870 0.139 0.000 1.086 81 L CA 1.060 55.971 54.840 0.119 0.000 0.760 81 L CB -0.117 41.989 42.059 0.078 0.000 0.910 81 L HN 0.275 nan 8.230 nan 0.000 0.437 82 K N 0.048 120.446 120.400 -0.003 0.000 2.057 82 K HA -0.124 4.186 4.320 -0.016 0.000 0.207 82 K C 2.111 178.703 176.600 -0.014 0.000 1.049 82 K CA 1.386 57.633 56.287 -0.067 0.000 0.931 82 K CB -0.431 31.903 32.500 -0.276 0.000 0.714 82 K HN 0.394 nan 8.250 nan 0.000 0.440 83 G N 0.425 109.207 108.800 -0.030 0.000 2.403 83 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.216 83 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.216 83 G C 1.446 176.306 174.900 -0.066 0.000 1.154 83 G CA 0.966 46.045 45.100 -0.035 0.000 0.784 83 G HN 0.202 nan 8.290 nan 0.000 0.538 84 T N 0.698 115.186 114.554 -0.109 0.000 2.821 84 T HA -0.018 4.323 4.350 -0.016 0.000 0.267 84 T C 1.530 175.969 174.700 -0.436 0.000 1.046 84 T CA 0.749 62.668 62.100 -0.301 0.000 1.139 84 T CB -0.227 68.386 68.868 -0.426 0.000 0.871 84 T HN 0.253 nan 8.240 nan 0.000 0.454 85 F N 0.420 120.316 119.950 -0.090 0.000 2.653 85 F HA 0.543 5.065 4.527 -0.009 0.000 0.304 85 F C 2.029 177.792 175.800 -0.060 0.000 1.092 85 F CA -0.674 57.264 58.000 -0.103 0.000 1.279 85 F CB -0.289 38.608 39.000 -0.170 0.000 1.044 85 F HN 0.069 nan 8.300 nan 0.000 0.564 86 A N 0.414 123.286 122.820 0.086 0.000 1.908 86 A HA -0.165 4.146 4.320 -0.016 0.000 0.218 86 A C 2.415 180.036 177.584 0.063 0.000 1.181 86 A CA 1.490 53.578 52.037 0.084 0.000 0.627 86 A CB -0.248 18.787 19.000 0.059 0.000 0.818 86 A HN 0.062 nan 8.150 nan 0.000 0.445 87 K N -0.247 120.173 120.400 0.033 0.000 2.057 87 K HA 0.011 4.322 4.320 -0.016 0.000 0.206 87 K C 1.886 178.522 176.600 0.060 0.000 1.050 87 K CA 1.017 57.320 56.287 0.027 0.000 0.935 87 K CB -0.632 31.869 32.500 0.002 0.000 0.715 87 K HN 0.543 nan 8.250 nan 0.000 0.439 88 L N 0.784 122.065 121.223 0.096 0.000 2.156 88 L HA -0.104 4.227 4.340 -0.016 0.000 0.208 88 L C 2.648 179.663 176.870 0.242 0.000 1.095 88 L CA 0.778 55.734 54.840 0.194 0.000 0.770 88 L CB -0.357 41.837 42.059 0.225 0.000 0.914 88 L HN 0.143 nan 8.230 nan 0.000 0.439 89 S N -0.238 115.540 115.700 0.130 0.000 2.368 89 S HA -0.257 4.204 4.470 -0.016 0.000 0.225 89 S C 1.940 176.580 174.600 0.066 0.000 1.030 89 S CA 1.671 59.938 58.200 0.112 0.000 0.999 89 S CB -0.076 63.197 63.200 0.121 0.000 0.844 89 S HN 0.454 nan 8.310 nan 0.000 0.459 90 E N -0.064 120.152 120.200 0.027 0.000 2.085 90 E HA -0.179 4.161 4.350 -0.016 0.000 0.194 90 E C 2.102 178.668 176.600 -0.057 0.000 0.994 90 E CA 1.388 57.762 56.400 -0.043 0.000 0.801 90 E CB -0.271 29.416 29.700 -0.022 0.000 0.743 90 E HN 0.494 nan 8.360 nan 0.000 0.453 91 L N 0.432 121.657 121.223 0.004 0.000 1.994 91 L HA -0.187 4.144 4.340 -0.016 0.000 0.208 91 L C 2.025 178.838 176.870 -0.095 0.000 1.071 91 L CA 2.144 56.954 54.840 -0.050 0.000 0.745 91 L CB -0.507 41.527 42.059 -0.042 0.000 0.892 91 L HN 0.189 nan 8.230 nan 0.000 0.431 92 H N -2.135 116.938 119.070 0.004 0.000 2.457 92 H HA -0.144 4.403 4.556 -0.015 0.000 0.294 92 H C 2.293 177.637 175.328 0.027 0.000 1.064 92 H CA 1.601 57.703 56.048 0.090 0.000 1.330 92 H CB -0.438 29.523 29.762 0.331 0.000 1.395 92 H HN 0.558 nan 8.280 nan 0.000 0.541 93 C N 0.183 119.418 119.300 -0.108 0.000 2.631 93 C HA -0.057 4.394 4.460 -0.016 0.000 0.283 93 C C 2.208 176.937 174.990 -0.435 0.000 1.295 93 C CA 0.815 59.521 59.018 -0.520 0.000 1.697 93 C CB -0.354 26.714 27.740 -1.121 0.000 2.128 93 C HN 0.519 nan 8.230 nan 0.000 0.503 94 D N 0.193 120.375 120.400 -0.364 0.000 2.137 94 D HA -0.075 4.556 4.640 -0.016 0.000 0.202 94 D C 2.136 178.163 176.300 -0.455 0.000 0.970 94 D CA 1.126 54.920 54.000 -0.342 0.000 0.837 94 D CB -0.402 40.287 40.800 -0.184 0.000 0.981 94 D HN 0.615 nan 8.370 nan 0.000 0.475 95 K N 0.120 120.321 120.400 -0.332 0.000 2.141 95 K HA 0.112 4.422 4.320 -0.016 0.000 0.202 95 K C 2.032 178.489 176.600 -0.237 0.000 1.045 95 K CA 0.235 56.383 56.287 -0.231 0.000 0.971 95 K CB 0.230 32.653 32.500 -0.127 0.000 0.795 95 K HN 0.021 nan 8.250 nan 0.000 0.459 96 L N -0.389 120.696 121.223 -0.230 0.000 2.354 96 L HA 0.071 4.402 4.340 -0.016 0.000 0.212 96 L C -0.006 176.946 176.870 0.137 0.000 1.091 96 L CA 0.088 54.891 54.840 -0.062 0.000 0.828 96 L CB -0.152 41.803 42.059 -0.174 0.000 0.973 96 L HN 0.340 nan 8.230 nan 0.000 0.461 97 H N -0.719 118.421 119.070 0.116 0.000 2.770 97 H HA -0.106 4.439 4.556 -0.018 0.000 0.309 97 H C -0.199 175.279 175.328 0.250 0.000 1.206 97 H CA 0.127 56.286 56.048 0.185 0.000 1.147 97 H CB -2.044 27.825 29.762 0.178 0.000 1.422 97 H HN 0.066 nan 8.280 nan 0.000 0.420 98 V N 1.232 121.221 119.914 0.125 0.000 2.455 98 V HA 0.002 4.113 4.120 -0.016 0.000 0.273 98 V C 1.076 177.122 176.094 -0.080 0.000 1.045 98 V CA -0.135 62.044 62.300 -0.201 0.000 0.976 98 V CB 1.276 32.852 31.823 -0.412 0.000 0.993 98 V HN 0.324 nan 8.190 nan 0.000 0.475 99 D N 6.754 127.116 120.400 -0.064 0.000 2.458 99 D HA 0.102 4.732 4.640 -0.016 0.000 0.243 99 D C -1.448 174.505 176.300 -0.578 0.000 1.146 99 D CA -0.963 52.926 54.000 -0.186 0.000 0.877 99 D CB 1.418 42.177 40.800 -0.068 0.000 1.176 99 D HN 0.283 nan 8.370 nan 0.000 0.461 100 P HA -0.181 nan 4.420 nan 0.000 0.218 100 P C 0.905 177.873 177.300 -0.552 0.000 1.146 100 P CA 0.870 63.441 63.100 -0.882 0.000 0.813 100 P CB 0.188 31.522 31.700 -0.610 0.000 0.778 101 E N -0.014 119.984 120.200 -0.336 0.000 2.160 101 E HA -0.204 4.137 4.350 -0.016 0.000 0.195 101 E C 1.695 178.185 176.600 -0.183 0.000 0.991 101 E CA 1.377 57.667 56.400 -0.183 0.000 0.810 101 E CB -0.925 28.707 29.700 -0.113 0.000 0.742 101 E HN 0.191 nan 8.360 nan 0.000 0.466 102 N N -0.409 118.127 118.700 -0.273 0.000 2.381 102 N HA -0.130 4.601 4.740 -0.016 0.000 0.182 102 N C 1.308 176.740 175.510 -0.130 0.000 1.025 102 N CA 0.875 53.811 53.050 -0.191 0.000 0.888 102 N CB -0.247 38.154 38.487 -0.143 0.000 0.965 102 N HN 0.236 nan 8.380 nan 0.000 0.438 103 F N 1.818 121.720 119.950 -0.080 0.000 2.186 103 F HA -0.021 4.503 4.527 -0.004 0.000 0.299 103 F C 2.258 178.031 175.800 -0.045 0.000 1.090 103 F CA 0.647 58.595 58.000 -0.088 0.000 1.307 103 F CB -0.570 38.333 39.000 -0.162 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 K N 0.275 120.740 120.400 0.109 0.000 2.057 104 K HA -0.111 4.200 4.320 -0.016 0.000 0.207 104 K C 2.110 178.726 176.600 0.027 0.000 1.049 104 K CA 1.154 57.477 56.287 0.061 0.000 0.931 104 K CB -0.458 32.054 32.500 0.021 0.000 0.714 104 K HN 0.263 nan 8.250 nan 0.000 0.440 105 L N 0.576 121.764 121.223 -0.058 0.000 2.017 105 L HA -0.201 4.130 4.340 -0.016 0.000 0.208 105 L C 2.442 179.304 176.870 -0.014 0.000 1.073 105 L CA 0.660 55.394 54.840 -0.177 0.000 0.745 105 L CB -0.485 41.253 42.059 -0.534 0.000 0.894 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.482 121.743 121.223 0.063 0.000 2.046 106 L HA -0.075 4.256 4.340 -0.016 0.000 0.208 106 L C 2.381 179.341 176.870 0.150 0.000 1.077 106 L CA 2.095 57.021 54.840 0.144 0.000 0.747 106 L CB -1.196 40.998 42.059 0.224 0.000 0.896 106 L HN 0.149 nan 8.230 nan 0.000 0.432 107 G N -0.652 108.263 108.800 0.191 0.000 2.446 107 G HA2 -0.339 3.612 3.960 -0.016 0.000 0.217 107 G HA3 -0.339 3.612 3.960 -0.016 0.000 0.217 107 G C 1.451 176.404 174.900 0.088 0.000 1.168 107 G CA 0.944 46.151 45.100 0.177 0.000 0.771 107 G HN 0.463 nan 8.290 nan 0.000 0.551 108 N N 0.124 118.879 118.700 0.092 0.000 2.270 108 N HA -0.052 4.679 4.740 -0.016 0.000 0.181 108 N C 2.290 177.846 175.510 0.076 0.000 1.016 108 N CA 0.746 53.850 53.050 0.090 0.000 0.870 108 N CB -0.304 38.243 38.487 0.100 0.000 0.979 108 N HN 0.202 nan 8.380 nan 0.000 0.431 109 V N 1.280 121.246 119.914 0.087 0.000 2.358 109 V HA -0.158 3.952 4.120 -0.016 0.000 0.246 109 V C 2.328 178.412 176.094 -0.018 0.000 1.047 109 V CA 0.924 63.262 62.300 0.063 0.000 1.035 109 V CB -0.482 31.405 31.823 0.107 0.000 0.658 109 V HN 0.193 nan 8.190 nan 0.000 0.452 110 L N 0.067 121.259 121.223 -0.051 0.000 2.042 110 L HA -0.141 4.189 4.340 -0.016 0.000 0.210 110 L C 2.362 179.135 176.870 -0.162 0.000 1.076 110 L CA 1.913 56.666 54.840 -0.145 0.000 0.749 110 L CB -0.579 41.302 42.059 -0.297 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.123 118.733 119.914 -0.097 0.000 2.287 111 V HA -0.380 3.730 4.120 -0.016 0.000 0.248 111 V C 2.653 178.616 176.094 -0.218 0.000 1.053 111 V CA 1.973 64.210 62.300 -0.105 0.000 1.027 111 V CB -0.909 30.975 31.823 0.102 0.000 0.646 111 V HN 0.659 nan 8.190 nan 0.000 0.447 112 C N -0.669 118.573 119.300 -0.097 0.000 2.413 112 C HA -0.114 4.337 4.460 -0.016 0.000 0.277 112 C C 2.746 177.670 174.990 -0.111 0.000 1.265 112 C CA 0.934 59.900 59.018 -0.086 0.000 1.752 112 C CB -0.884 26.834 27.740 -0.037 0.000 1.998 112 C HN 0.458 nan 8.230 nan 0.000 0.489 113 V N 0.883 120.729 119.914 -0.114 0.000 2.358 113 V HA -0.207 3.904 4.120 -0.016 0.000 0.246 113 V C 2.333 178.365 176.094 -0.104 0.000 1.047 113 V CA 1.773 64.042 62.300 -0.052 0.000 1.035 113 V CB -0.629 31.133 31.823 -0.101 0.000 0.658 113 V HN 0.549 nan 8.190 nan 0.000 0.452 114 L N 0.179 121.215 121.223 -0.313 0.000 2.042 114 L HA -0.186 4.144 4.340 -0.016 0.000 0.210 114 L C 2.770 179.351 176.870 -0.480 0.000 1.076 114 L CA 1.659 56.259 54.840 -0.400 0.000 0.749 114 L CB -0.875 40.755 42.059 -0.716 0.000 0.893 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.570 121.780 122.820 -0.784 0.000 1.883 115 A HA -0.309 4.002 4.320 -0.016 0.000 0.217 115 A C 2.134 179.706 177.584 -0.020 0.000 1.186 115 A CA 2.048 53.852 52.037 -0.389 0.000 0.624 115 A CB -0.860 18.035 19.000 -0.176 0.000 0.822 115 A HN 0.499 nan 8.150 nan 0.000 0.444 116 H N -0.838 118.172 119.070 -0.099 0.000 2.319 116 H HA -0.151 4.396 4.556 -0.014 0.000 0.299 116 H C 1.992 177.271 175.328 -0.082 0.000 1.092 116 H CA 2.285 58.301 56.048 -0.054 0.000 1.302 116 H CB -0.350 29.397 29.762 -0.026 0.000 1.373 116 H HN 0.688 nan 8.280 nan 0.000 0.497 117 H N -1.877 117.040 119.070 -0.255 0.000 2.363 117 H HA -0.070 4.476 4.556 -0.016 0.000 0.301 117 H C 1.334 176.348 175.328 -0.524 0.000 1.074 117 H CA 1.387 57.147 56.048 -0.479 0.000 1.354 117 H CB 0.086 29.487 29.762 -0.601 0.000 1.397 117 H HN 0.377 nan 8.280 nan 0.000 0.516 118 F N -0.030 119.918 119.950 -0.003 0.000 2.746 118 F HA 0.175 4.691 4.527 -0.017 0.000 0.297 118 F C 1.911 177.738 175.800 0.045 0.000 1.113 118 F CA 0.515 58.532 58.000 0.029 0.000 1.367 118 F CB 0.244 39.294 39.000 0.083 0.000 1.111 118 F HN 0.232 nan 8.300 nan 0.000 0.590 119 G N 1.314 110.212 108.800 0.163 0.000 2.622 119 G HA2 -0.405 3.546 3.960 -0.016 0.000 0.307 119 G HA3 -0.405 3.546 3.960 -0.016 0.000 0.307 119 G C 1.346 176.356 174.900 0.185 0.000 1.226 119 G CA 0.638 45.814 45.100 0.126 0.000 0.997 119 G HN 0.281 nan 8.290 nan 0.000 0.551 120 K N 1.167 121.646 120.400 0.131 0.000 2.280 120 K HA -0.051 4.259 4.320 -0.016 0.000 0.202 120 K C 2.302 178.980 176.600 0.130 0.000 1.047 120 K CA 1.511 57.867 56.287 0.115 0.000 0.942 120 K CB -0.125 32.420 32.500 0.074 0.000 0.739 120 K HN 0.673 nan 8.250 nan 0.000 0.457 121 E N 0.268 120.571 120.200 0.172 0.000 2.204 121 E HA -0.133 4.208 4.350 -0.016 0.000 0.195 121 E C 0.243 176.946 176.600 0.171 0.000 0.990 121 E CA 0.420 56.919 56.400 0.164 0.000 0.821 121 E CB -0.044 29.787 29.700 0.218 0.000 0.750 121 E HN 0.124 nan 8.360 nan 0.000 0.477 122 F N 2.936 122.933 119.950 0.079 0.000 2.661 122 F HA 0.020 4.536 4.527 -0.019 0.000 0.356 122 F C 0.591 176.418 175.800 0.044 0.000 1.244 122 F CA -0.333 57.693 58.000 0.043 0.000 1.290 122 F CB -0.507 38.538 39.000 0.074 0.000 1.677 122 F HN -0.215 nan 8.300 nan 0.000 0.649 123 T N 1.650 116.123 114.554 -0.135 0.000 2.802 123 T HA 0.156 4.497 4.350 -0.016 0.000 0.305 123 T C -1.544 173.025 174.700 -0.218 0.000 1.053 123 T CA -1.348 60.684 62.100 -0.115 0.000 1.058 123 T CB 0.999 69.822 68.868 -0.074 0.000 0.988 123 T HN 0.176 nan 8.240 nan 0.000 0.539 124 P HA -0.094 nan 4.420 nan 0.000 0.218 124 P C 1.573 178.796 177.300 -0.128 0.000 1.148 124 P CA 1.096 64.134 63.100 -0.105 0.000 0.822 124 P CB 0.012 31.686 31.700 -0.043 0.000 0.784 125 Q N -0.993 118.738 119.800 -0.115 0.000 2.079 125 Q HA -0.084 4.247 4.340 -0.016 0.000 0.200 125 Q C 2.159 178.079 176.000 -0.133 0.000 0.974 125 Q CA 1.198 56.941 55.803 -0.099 0.000 0.840 125 Q CB -1.377 27.319 28.738 -0.071 0.000 0.898 125 Q HN 0.074 nan 8.270 nan 0.000 0.430 126 V N 0.737 120.533 119.914 -0.196 0.000 2.343 126 V HA -0.306 3.805 4.120 -0.016 0.000 0.247 126 V C 2.348 178.280 176.094 -0.271 0.000 1.051 126 V CA 2.095 64.271 62.300 -0.207 0.000 1.036 126 V CB -0.622 31.048 31.823 -0.256 0.000 0.654 126 V HN 0.455 nan 8.190 nan 0.000 0.451 127 Q N -0.023 119.426 119.800 -0.584 0.000 2.061 127 Q HA -0.248 4.083 4.340 -0.016 0.000 0.204 127 Q C 2.303 178.274 176.000 -0.049 0.000 0.984 127 Q CA 2.184 57.731 55.803 -0.426 0.000 0.846 127 Q CB -0.325 28.210 28.738 -0.337 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.847 123.626 122.820 -0.069 0.000 1.917 128 A HA -0.211 4.100 4.320 -0.016 0.000 0.219 128 A C 2.291 179.865 177.584 -0.017 0.000 1.182 128 A CA 2.023 54.046 52.037 -0.022 0.000 0.633 128 A CB -1.086 17.892 19.000 -0.037 0.000 0.819 128 A HN 0.597 nan 8.150 nan 0.000 0.448 129 A N -1.703 121.088 122.820 -0.047 0.000 1.877 129 A HA -0.094 4.217 4.320 -0.016 0.000 0.216 129 A C 2.101 179.622 177.584 -0.105 0.000 1.186 129 A CA 1.595 53.572 52.037 -0.101 0.000 0.620 129 A CB -0.808 18.098 19.000 -0.156 0.000 0.822 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.306 120.592 120.300 -0.023 0.000 2.293 130 Y HA -0.185 4.354 4.550 -0.018 0.000 0.291 130 Y C 2.805 178.735 175.900 0.050 0.000 1.137 130 Y CA 1.628 59.753 58.100 0.042 0.000 1.202 130 Y CB -0.014 38.548 38.460 0.170 0.000 0.990 130 Y HN 0.336 nan 8.280 nan 0.000 0.537 131 Q N 0.455 120.363 119.800 0.179 0.000 2.124 131 Q HA -0.185 4.146 4.340 -0.016 0.000 0.202 131 Q C 1.969 178.010 176.000 0.067 0.000 0.977 131 Q CA 1.321 57.198 55.803 0.123 0.000 0.850 131 Q CB -0.289 28.505 28.738 0.093 0.000 0.901 131 Q HN 0.517 nan 8.270 nan 0.000 0.429 132 K N 0.092 120.506 120.400 0.023 0.000 2.057 132 K HA -0.078 4.232 4.320 -0.016 0.000 0.207 132 K C 2.239 178.829 176.600 -0.018 0.000 1.049 132 K CA 1.147 57.429 56.287 -0.009 0.000 0.931 132 K CB -0.065 32.408 32.500 -0.044 0.000 0.714 132 K HN -0.012 nan 8.250 nan 0.000 0.440 133 V N 1.499 121.394 119.914 -0.031 0.000 2.261 133 V HA -0.237 3.874 4.120 -0.016 0.000 0.246 133 V C 2.433 178.559 176.094 0.054 0.000 1.047 133 V CA 2.030 64.311 62.300 -0.031 0.000 1.015 133 V CB -0.609 31.153 31.823 -0.101 0.000 0.642 133 V HN 0.244 nan 8.190 nan 0.000 0.446 134 V N -0.716 119.278 119.914 0.134 0.000 2.515 134 V HA -0.099 4.012 4.120 -0.016 0.000 0.250 134 V C 2.452 178.602 176.094 0.095 0.000 1.058 134 V CA 1.811 64.232 62.300 0.203 0.000 1.064 134 V CB -1.348 30.607 31.823 0.221 0.000 0.675 134 V HN 0.387 nan 8.190 nan 0.000 0.461 135 A N 1.427 124.282 122.820 0.057 0.000 1.930 135 A HA 0.083 4.394 4.320 -0.016 0.000 0.217 135 A C 2.391 179.964 177.584 -0.019 0.000 1.175 135 A CA 1.872 53.924 52.037 0.024 0.000 0.627 135 A CB -1.461 17.554 19.000 0.026 0.000 0.815 135 A HN 0.688 nan 8.150 nan 0.000 0.443 136 G N -0.510 108.269 108.800 -0.034 0.000 2.418 136 G HA2 -0.111 3.840 3.960 -0.016 0.000 0.217 136 G HA3 -0.111 3.840 3.960 -0.016 0.000 0.217 136 G C 1.508 176.311 174.900 -0.161 0.000 1.158 136 G CA 1.263 46.321 45.100 -0.070 0.000 0.771 136 G HN 0.311 nan 8.290 nan 0.000 0.545 137 V N 1.552 121.326 119.914 -0.233 0.000 2.343 137 V HA -0.113 3.998 4.120 -0.016 0.000 0.247 137 V C 3.329 179.085 176.094 -0.564 0.000 1.051 137 V CA 1.994 63.949 62.300 -0.574 0.000 1.036 137 V CB -0.858 30.564 31.823 -0.667 0.000 0.654 137 V HN 0.472 nan 8.190 nan 0.000 0.451 138 A N 0.449 123.103 122.820 -0.276 0.000 1.902 138 A HA -0.293 4.018 4.320 -0.016 0.000 0.217 138 A C 2.069 179.589 177.584 -0.108 0.000 1.181 138 A CA 2.371 54.316 52.037 -0.154 0.000 0.623 138 A CB -0.857 18.158 19.000 0.026 0.000 0.818 138 A HN 0.619 nan 8.150 nan 0.000 0.443 139 N N 0.068 118.721 118.700 -0.078 0.000 2.142 139 N HA -0.056 4.675 4.740 -0.016 0.000 0.186 139 N C 1.701 177.204 175.510 -0.011 0.000 1.023 139 N CA 1.820 54.866 53.050 -0.007 0.000 0.852 139 N CB -0.334 38.151 38.487 -0.003 0.000 0.998 139 N HN 0.349 nan 8.380 nan 0.000 0.424 140 A N 0.174 122.914 122.820 -0.133 0.000 1.898 140 A HA -0.009 4.301 4.320 -0.016 0.000 0.216 140 A C 2.190 179.714 177.584 -0.101 0.000 1.181 140 A CA 0.905 52.876 52.037 -0.109 0.000 0.620 140 A CB -0.723 18.188 19.000 -0.147 0.000 0.819 140 A HN 0.360 nan 8.150 nan 0.000 0.442 141 L N -0.984 120.022 121.223 -0.361 0.000 2.376 141 L HA -0.048 4.282 4.340 -0.016 0.000 0.219 141 L C 2.608 179.396 176.870 -0.137 0.000 1.133 141 L CA 0.785 55.336 54.840 -0.481 0.000 0.816 141 L CB -0.115 41.196 42.059 -1.246 0.000 0.933 141 L HN 0.412 nan 8.230 nan 0.000 0.449 142 A N -1.951 120.898 122.820 0.047 0.000 2.238 142 A HA -0.111 4.200 4.320 -0.016 0.000 0.210 142 A C 1.860 179.671 177.584 0.378 0.000 1.179 142 A CA 0.280 52.454 52.037 0.229 0.000 0.827 142 A CB -0.556 18.529 19.000 0.142 0.000 0.856 142 A HN 0.404 nan 8.150 nan 0.000 0.488 143 H N 0.755 119.971 119.070 0.243 0.000 2.387 143 H HA -0.023 4.522 4.556 -0.017 0.000 0.299 143 H C 1.378 176.853 175.328 0.246 0.000 1.090 143 H CA 1.843 58.048 56.048 0.263 0.000 1.332 143 H CB 0.253 30.100 29.762 0.142 0.000 1.386 143 H HN 0.164 nan 8.280 nan 0.000 0.516 144 K N 0.063 120.567 120.400 0.173 0.000 2.487 144 K HA -0.051 4.260 4.320 -0.016 0.000 0.192 144 K C 1.211 177.765 176.600 -0.076 0.000 1.027 144 K CA 0.363 56.655 56.287 0.008 0.000 1.054 144 K CB -0.118 32.379 32.500 -0.005 0.000 0.824 144 K HN 0.520 nan 8.250 nan 0.000 0.510 145 Y N -0.021 120.197 120.300 -0.136 0.000 2.395 145 Y HA -0.065 4.485 4.550 -0.001 0.000 0.293 145 Y C 1.079 176.805 175.900 -0.290 0.000 1.123 145 Y CA 0.498 58.460 58.100 -0.230 0.000 1.227 145 Y CB -0.021 38.242 38.460 -0.329 0.000 1.012 145 Y HN 0.155 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.121 119.070 0.085 0.000 2.539 146 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 146 H CA 0.000 56.050 56.048 0.002 0.000 1.023 146 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496