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 3fh3_1_B DATA FIRST_RESID 16 DATA SEQUENCE KHAGTXTLEA YXRFSAKLSE AKDEXGTKEY EVFTKELKKL TNAKLAYGDS DATA SEQUENCE NGNIDYDALS SEKREEXKKV SXGLQPYFDK LNGHKSSKEV LTQEEFDRYX DATA SEQUENCE EALXTHEIVR VKTKSTGAIK VEEIPEAYKE RFIKAEQFXE YVDEKVR 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.433 176.600 -0.278 0.000 0.988 16 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 16 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 17 H N 1.060 120.134 119.070 0.006 0.000 2.820 17 H HA 0.334 4.853 4.556 -0.060 0.000 0.248 17 H C 0.455 175.789 175.328 0.009 0.000 1.714 17 H CA 0.346 56.398 56.048 0.007 0.000 1.334 17 H CB 0.996 30.762 29.762 0.008 0.000 1.693 17 H HN 0.543 nan 8.280 nan 0.000 0.548 18 A N 2.004 124.860 122.820 0.061 0.000 2.066 18 A HA -0.027 4.257 4.320 -0.060 0.000 0.218 18 A C 2.500 180.114 177.584 0.050 0.000 1.157 18 A CA 1.142 53.205 52.037 0.042 0.000 0.670 18 A CB -0.411 18.597 19.000 0.012 0.000 0.804 18 A HN 0.728 nan 8.150 nan 0.000 0.453 19 G N -0.129 108.708 108.800 0.062 0.000 2.414 19 G HA2 0.025 3.950 3.960 -0.060 0.000 0.215 19 G HA3 0.025 3.950 3.960 -0.060 0.000 0.215 19 G C 1.276 176.207 174.900 0.053 0.000 1.188 19 G CA 1.406 46.535 45.100 0.050 0.000 0.783 19 G HN 0.705 nan 8.290 nan 0.000 0.537 23 L N 1.443 122.715 121.223 0.081 0.000 2.046 23 L HA -0.022 4.282 4.340 -0.060 0.000 0.208 23 L C 2.491 179.448 176.870 0.146 0.000 1.077 23 L CA 1.805 56.709 54.840 0.106 0.000 0.747 23 L CB -0.316 41.781 42.059 0.064 0.000 0.896 23 L HN 0.384 nan 8.230 nan 0.000 0.432 24 E N -0.301 119.961 120.200 0.103 0.000 2.118 24 E HA -0.242 4.072 4.350 -0.060 0.000 0.195 24 E C 2.186 178.850 176.600 0.107 0.000 0.992 24 E CA 1.176 57.633 56.400 0.094 0.000 0.804 24 E CB -0.126 29.614 29.700 0.066 0.000 0.741 24 E HN 0.525 nan 8.360 nan 0.000 0.458 25 A N 0.630 123.517 122.820 0.113 0.000 1.898 25 A HA -0.136 4.149 4.320 -0.060 0.000 0.216 25 A C 1.166 178.838 177.584 0.146 0.000 1.181 25 A CA 0.659 52.760 52.037 0.107 0.000 0.620 25 A CB -0.496 18.556 19.000 0.086 0.000 0.819 25 A HN 0.301 nan 8.150 nan 0.000 0.442 29 F N 2.719 122.582 119.950 -0.146 0.000 2.095 29 F HA -0.111 4.362 4.527 -0.091 0.000 0.298 29 F C 2.027 177.704 175.800 -0.206 0.000 1.104 29 F CA 2.208 60.087 58.000 -0.202 0.000 1.232 29 F CB -0.239 38.561 39.000 -0.334 0.000 0.987 29 F HN -0.124 nan 8.300 nan 0.000 0.475 30 S N 0.592 115.983 115.700 -0.514 0.000 2.353 30 S HA -0.210 4.225 4.470 -0.060 0.000 0.222 30 S C 2.356 176.784 174.600 -0.286 0.000 1.035 30 S CA 1.318 59.243 58.200 -0.459 0.000 1.025 30 S CB -1.055 62.047 63.200 -0.164 0.000 0.902 30 S HN 0.591 nan 8.310 nan 0.000 0.440 31 A N 1.424 124.147 122.820 -0.161 0.000 1.908 31 A HA -0.198 4.086 4.320 -0.060 0.000 0.218 31 A C 2.020 179.545 177.584 -0.098 0.000 1.181 31 A CA 2.206 54.188 52.037 -0.092 0.000 0.627 31 A CB -0.554 18.419 19.000 -0.045 0.000 0.818 31 A HN 0.389 nan 8.150 nan 0.000 0.445 32 K N -0.528 119.799 120.400 -0.121 0.000 2.103 32 K HA -0.034 4.251 4.320 -0.060 0.000 0.204 32 K C 1.738 178.297 176.600 -0.068 0.000 1.052 32 K CA 1.300 57.549 56.287 -0.064 0.000 0.945 32 K CB -0.509 31.985 32.500 -0.010 0.000 0.722 32 K HN 0.338 nan 8.250 nan 0.000 0.443 33 L N 0.375 121.466 121.223 -0.221 0.000 2.093 33 L HA -0.031 4.273 4.340 -0.060 0.000 0.208 33 L C 1.753 178.673 176.870 0.084 0.000 1.085 33 L CA 1.783 56.545 54.840 -0.130 0.000 0.755 33 L CB -0.784 40.972 42.059 -0.504 0.000 0.904 33 L HN 0.113 nan 8.230 nan 0.000 0.435 34 S N -0.464 115.234 115.700 -0.004 0.000 2.447 34 S HA -0.152 4.282 4.470 -0.060 0.000 0.233 34 S C 1.707 176.284 174.600 -0.039 0.000 1.006 34 S CA 1.067 59.262 58.200 -0.007 0.000 0.957 34 S CB -0.324 62.841 63.200 -0.058 0.000 0.773 34 S HN 0.560 nan 8.310 nan 0.000 0.507 35 E N 1.291 121.487 120.200 -0.007 0.000 2.204 35 E HA -0.109 4.205 4.350 -0.060 0.000 0.195 35 E C 2.208 178.813 176.600 0.010 0.000 0.990 35 E CA 0.781 57.176 56.400 -0.009 0.000 0.821 35 E CB -0.214 29.488 29.700 0.004 0.000 0.750 35 E HN 0.538 nan 8.360 nan 0.000 0.477 36 A N 1.458 124.331 122.820 0.088 0.000 2.032 36 A HA -0.249 4.035 4.320 -0.060 0.000 0.221 36 A C 1.858 179.461 177.584 0.032 0.000 1.165 36 A CA 1.386 53.492 52.037 0.115 0.000 0.645 36 A CB -0.296 18.889 19.000 0.309 0.000 0.807 36 A HN 0.080 nan 8.150 nan 0.000 0.453 37 K N -0.344 119.981 120.400 -0.126 0.000 2.280 37 K HA -0.121 4.163 4.320 -0.060 0.000 0.202 37 K C 1.032 177.563 176.600 -0.116 0.000 1.047 37 K CA 1.075 57.215 56.287 -0.244 0.000 0.942 37 K CB -0.119 32.143 32.500 -0.398 0.000 0.739 37 K HN 0.396 nan 8.250 nan 0.000 0.457 38 D N 1.060 121.415 120.400 -0.075 0.000 2.218 38 D HA -0.080 4.524 4.640 -0.060 0.000 0.204 38 D C 0.466 176.744 176.300 -0.038 0.000 0.976 38 D CA 1.181 55.150 54.000 -0.051 0.000 0.853 38 D CB 0.205 40.983 40.800 -0.037 0.000 0.939 38 D HN 0.366 nan 8.370 nan 0.000 0.481 42 T N -1.630 112.959 114.554 0.059 0.000 2.915 42 T HA -0.011 4.303 4.350 -0.060 0.000 0.269 42 T C 1.861 176.646 174.700 0.141 0.000 1.071 42 T CA 1.821 63.982 62.100 0.101 0.000 1.132 42 T CB -0.176 68.727 68.868 0.058 0.000 0.878 42 T HN 0.431 nan 8.240 nan 0.000 0.479 43 K N 0.813 121.274 120.400 0.101 0.000 2.025 43 K HA -0.045 4.239 4.320 -0.060 0.000 0.207 43 K C 2.507 179.180 176.600 0.121 0.000 1.049 43 K CA 1.524 57.867 56.287 0.094 0.000 0.933 43 K CB -0.187 32.353 32.500 0.068 0.000 0.714 43 K HN 0.552 nan 8.250 nan 0.000 0.438 44 E N 0.254 120.539 120.200 0.142 0.000 2.077 44 E HA -0.233 4.081 4.350 -0.060 0.000 0.193 44 E C 1.961 178.692 176.600 0.219 0.000 0.989 44 E CA 1.050 57.563 56.400 0.189 0.000 0.800 44 E CB -0.125 29.682 29.700 0.178 0.000 0.746 44 E HN 0.282 nan 8.360 nan 0.000 0.452 45 Y N 1.582 121.938 120.300 0.094 0.000 2.181 45 Y HA -0.195 4.317 4.550 -0.063 0.000 0.288 45 Y C 1.850 177.803 175.900 0.087 0.000 1.146 45 Y CA 2.117 60.289 58.100 0.121 0.000 1.164 45 Y CB -0.011 38.500 38.460 0.085 0.000 0.982 45 Y HN 0.098 nan 8.280 nan 0.000 0.515 46 E N -0.960 119.304 120.200 0.107 0.000 2.110 46 E HA -0.174 4.140 4.350 -0.060 0.000 0.193 46 E C 2.240 178.780 176.600 -0.100 0.000 0.988 46 E CA 1.424 57.808 56.400 -0.026 0.000 0.804 46 E CB -0.186 29.542 29.700 0.048 0.000 0.745 46 E HN 0.320 nan 8.360 nan 0.000 0.458 47 V N 0.946 120.832 119.914 -0.047 0.000 2.307 47 V HA -0.231 3.853 4.120 -0.060 0.000 0.245 47 V C 1.932 177.873 176.094 -0.255 0.000 1.045 47 V CA 1.601 63.851 62.300 -0.084 0.000 1.024 47 V CB -0.471 31.367 31.823 0.024 0.000 0.651 47 V HN 0.261 nan 8.190 nan 0.000 0.449 48 F N 2.311 121.907 119.950 -0.590 0.000 2.043 48 F HA -0.283 4.192 4.527 -0.086 0.000 0.297 48 F C 2.731 178.194 175.800 -0.562 0.000 1.121 48 F CA 2.556 60.034 58.000 -0.870 0.000 1.199 48 F CB -1.124 37.417 39.000 -0.765 0.000 0.968 48 F HN 0.332 nan 8.300 nan 0.000 0.478 49 T N -1.465 112.634 114.554 -0.758 0.000 2.788 49 T HA -0.248 4.066 4.350 -0.060 0.000 0.268 49 T C 2.114 176.550 174.700 -0.441 0.000 1.044 49 T CA 1.589 63.243 62.100 -0.744 0.000 1.139 49 T CB -0.691 67.797 68.868 -0.633 0.000 0.867 49 T HN 0.427 nan 8.240 nan 0.000 0.454 50 K N 0.909 121.120 120.400 -0.315 0.000 2.032 50 K HA -0.175 4.109 4.320 -0.060 0.000 0.209 50 K C 2.447 178.936 176.600 -0.186 0.000 1.048 50 K CA 1.553 57.725 56.287 -0.192 0.000 0.927 50 K CB -0.107 32.318 32.500 -0.126 0.000 0.712 50 K HN 0.284 nan 8.250 nan 0.000 0.441 51 E N 0.789 120.847 120.200 -0.236 0.000 2.106 51 E HA -0.179 4.135 4.350 -0.060 0.000 0.192 51 E C 2.043 178.528 176.600 -0.192 0.000 0.984 51 E CA 0.731 57.024 56.400 -0.178 0.000 0.806 51 E CB -0.188 29.411 29.700 -0.167 0.000 0.750 51 E HN 0.253 nan 8.360 nan 0.000 0.458 52 L N 1.538 122.541 121.223 -0.367 0.000 2.083 52 L HA -0.152 4.152 4.340 -0.060 0.000 0.209 52 L C 2.221 179.010 176.870 -0.134 0.000 1.083 52 L CA 1.639 56.300 54.840 -0.299 0.000 0.752 52 L CB -0.293 41.412 42.059 -0.590 0.000 0.899 52 L HN -0.109 nan 8.230 nan 0.000 0.433 53 K N 0.099 120.414 120.400 -0.141 0.000 2.103 53 K HA -0.202 4.083 4.320 -0.060 0.000 0.207 53 K C 2.024 178.609 176.600 -0.025 0.000 1.048 53 K CA 1.642 57.894 56.287 -0.058 0.000 0.930 53 K CB -0.113 32.352 32.500 -0.058 0.000 0.716 53 K HN 0.324 nan 8.250 nan 0.000 0.444 54 K N -0.212 120.173 120.400 -0.025 0.000 2.032 54 K HA -0.174 4.110 4.320 -0.060 0.000 0.209 54 K C 1.964 178.591 176.600 0.044 0.000 1.048 54 K CA 1.540 57.836 56.287 0.014 0.000 0.927 54 K CB -0.306 32.204 32.500 0.017 0.000 0.712 54 K HN 0.094 nan 8.250 nan 0.000 0.441 55 L N 1.224 122.476 121.223 0.048 0.000 2.044 55 L HA -0.148 4.156 4.340 -0.060 0.000 0.205 55 L C 2.398 179.306 176.870 0.063 0.000 1.075 55 L CA 2.202 57.095 54.840 0.090 0.000 0.747 55 L CB -1.012 41.125 42.059 0.130 0.000 0.903 55 L HN 0.335 nan 8.230 nan 0.000 0.435 56 T N -3.144 111.426 114.554 0.027 0.000 2.788 56 T HA -0.141 4.173 4.350 -0.060 0.000 0.268 56 T C 1.811 176.504 174.700 -0.012 0.000 1.044 56 T CA 1.332 63.425 62.100 -0.012 0.000 1.139 56 T CB -0.691 68.150 68.868 -0.046 0.000 0.867 56 T HN 0.317 nan 8.240 nan 0.000 0.454 57 N N 2.104 120.804 118.700 0.001 0.000 2.289 57 N HA 0.106 4.810 4.740 -0.060 0.000 0.184 57 N C 2.072 177.581 175.510 -0.002 0.000 1.016 57 N CA 1.285 54.329 53.050 -0.010 0.000 0.872 57 N CB -0.600 37.884 38.487 -0.004 0.000 0.973 57 N HN 0.675 nan 8.380 nan 0.000 0.433 58 A N 1.192 124.049 122.820 0.061 0.000 1.930 58 A HA -0.042 4.242 4.320 -0.060 0.000 0.215 58 A C 2.100 179.747 177.584 0.105 0.000 1.176 58 A CA 0.899 53.032 52.037 0.159 0.000 0.632 58 A CB -0.141 18.994 19.000 0.224 0.000 0.819 58 A HN 0.175 nan 8.150 nan 0.000 0.445 59 K N -0.047 120.377 120.400 0.040 0.000 2.057 59 K HA -0.066 4.219 4.320 -0.060 0.000 0.207 59 K C 1.846 178.420 176.600 -0.043 0.000 1.049 59 K CA 1.344 57.629 56.287 -0.004 0.000 0.931 59 K CB -0.466 32.021 32.500 -0.021 0.000 0.714 59 K HN 0.446 nan 8.250 nan 0.000 0.440 60 L N 0.601 121.787 121.223 -0.062 0.000 1.989 60 L HA -0.246 4.058 4.340 -0.060 0.000 0.211 60 L C 2.664 179.448 176.870 -0.145 0.000 1.071 60 L CA 1.542 56.328 54.840 -0.090 0.000 0.749 60 L CB -0.667 41.341 42.059 -0.084 0.000 0.890 60 L HN 0.242 nan 8.230 nan 0.000 0.431 61 A N -1.284 121.396 122.820 -0.233 0.000 1.897 61 A HA -0.154 4.130 4.320 -0.060 0.000 0.215 61 A C 1.657 178.930 177.584 -0.518 0.000 1.181 61 A CA 1.401 53.151 52.037 -0.479 0.000 0.620 61 A CB -0.394 18.123 19.000 -0.805 0.000 0.821 61 A HN 0.472 nan 8.150 nan 0.000 0.443 62 Y N -0.799 119.464 120.300 -0.063 0.000 2.426 62 Y HA 0.344 4.855 4.550 -0.064 0.000 0.249 62 Y C 1.639 177.474 175.900 -0.109 0.000 1.103 62 Y CA -0.770 57.279 58.100 -0.085 0.000 1.256 62 Y CB -0.411 37.989 38.460 -0.101 0.000 1.208 62 Y HN 0.245 nan 8.280 nan 0.000 0.519 63 G N 1.380 110.185 108.800 0.009 0.000 2.554 63 G HA2 0.189 4.113 3.960 -0.060 0.000 0.238 63 G HA3 0.189 4.113 3.960 -0.060 0.000 0.238 63 G C -0.002 174.874 174.900 -0.039 0.000 1.259 63 G CA -0.154 44.925 45.100 -0.036 0.000 0.843 63 G HN 0.249 nan 8.290 nan 0.000 0.582 64 D N -0.834 119.535 120.400 -0.052 0.000 2.228 64 D HA -0.007 4.598 4.640 -0.060 0.000 0.259 64 D C 1.973 178.248 176.300 -0.042 0.000 1.249 64 D CA 0.404 54.376 54.000 -0.047 0.000 0.997 64 D CB -0.389 40.378 40.800 -0.055 0.000 1.151 64 D HN 0.371 nan 8.370 nan 0.000 0.536 65 S N -1.769 113.908 115.700 -0.038 0.000 2.507 65 S HA -0.119 4.315 4.470 -0.060 0.000 0.235 65 S C 0.747 175.328 174.600 -0.031 0.000 0.988 65 S CA 0.697 58.877 58.200 -0.033 0.000 0.944 65 S CB -0.918 62.265 63.200 -0.029 0.000 0.762 65 S HN 0.551 nan 8.310 nan 0.000 0.526 66 N N 0.456 119.135 118.700 -0.034 0.000 2.204 66 N HA 0.387 5.091 4.740 -0.060 0.000 0.219 66 N C 0.895 176.384 175.510 -0.034 0.000 1.151 66 N CA 0.124 53.156 53.050 -0.030 0.000 0.867 66 N CB 0.703 39.174 38.487 -0.027 0.000 1.043 66 N HN 0.490 nan 8.380 nan 0.000 0.516 67 G N 1.020 109.796 108.800 -0.041 0.000 2.168 67 G HA2 -0.332 3.593 3.960 -0.060 0.000 0.263 67 G HA3 -0.332 3.593 3.960 -0.060 0.000 0.263 67 G C -0.257 174.617 174.900 -0.044 0.000 0.977 67 G CA 0.035 45.109 45.100 -0.044 0.000 0.659 67 G HN 0.410 nan 8.290 nan 0.000 0.533 68 N N -0.086 118.585 118.700 -0.048 0.000 2.520 68 N HA 0.531 5.235 4.740 -0.060 0.000 0.273 68 N C 0.189 175.623 175.510 -0.126 0.000 1.155 68 N CA -0.108 52.904 53.050 -0.063 0.000 0.967 68 N CB 0.947 39.405 38.487 -0.049 0.000 1.092 68 N HN 0.323 nan 8.380 nan 0.000 0.457 69 I N 0.812 121.238 120.570 -0.239 0.000 2.392 69 I HA 0.090 4.224 4.170 -0.060 0.000 0.295 69 I C -0.042 175.769 176.117 -0.509 0.000 0.985 69 I CA -0.562 60.480 61.300 -0.430 0.000 1.221 69 I CB 1.223 38.777 38.000 -0.744 0.000 1.366 69 I HN 0.468 nan 8.210 nan 0.000 0.467 70 D N 5.678 125.879 120.400 -0.331 0.000 2.494 70 D HA 0.081 4.685 4.640 -0.060 0.000 0.217 70 D C 0.685 176.869 176.300 -0.194 0.000 1.153 70 D CA -0.056 53.818 54.000 -0.209 0.000 0.954 70 D CB 0.258 40.988 40.800 -0.118 0.000 1.034 70 D HN 0.326 nan 8.370 nan 0.000 0.518 71 Y N 1.156 121.431 120.300 -0.042 0.000 2.256 71 Y HA -0.173 4.333 4.550 -0.073 0.000 0.288 71 Y C 1.944 177.820 175.900 -0.040 0.000 1.155 71 Y CA 0.972 59.041 58.100 -0.051 0.000 1.203 71 Y CB -0.057 38.381 38.460 -0.037 0.000 0.980 71 Y HN 0.340 nan 8.280 nan 0.000 0.530 72 D N -0.367 120.109 120.400 0.127 0.000 2.218 72 D HA -0.128 4.476 4.640 -0.060 0.000 0.204 72 D C 2.008 178.336 176.300 0.045 0.000 0.976 72 D CA 1.290 55.345 54.000 0.093 0.000 0.853 72 D CB -0.316 40.564 40.800 0.132 0.000 0.939 72 D HN 0.361 nan 8.370 nan 0.000 0.481 73 A N -0.089 122.737 122.820 0.011 0.000 2.238 73 A HA 0.136 4.421 4.320 -0.060 0.000 0.208 73 A C 0.965 178.523 177.584 -0.043 0.000 1.177 73 A CA -0.041 51.990 52.037 -0.010 0.000 0.804 73 A CB -0.206 18.784 19.000 -0.016 0.000 0.823 73 A HN 0.130 nan 8.150 nan 0.000 0.482 74 L N 0.879 122.062 121.223 -0.066 0.000 2.399 74 L HA 0.279 4.584 4.340 -0.060 0.000 0.266 74 L C 1.174 178.011 176.870 -0.056 0.000 1.114 74 L CA -0.498 54.273 54.840 -0.115 0.000 0.804 74 L CB 1.191 43.154 42.059 -0.160 0.000 1.146 74 L HN 0.350 nan 8.230 nan 0.000 0.451 75 S N 0.301 115.967 115.700 -0.058 0.000 2.560 75 S HA -0.047 4.388 4.470 -0.060 0.000 0.276 75 S C 1.269 175.857 174.600 -0.020 0.000 1.350 75 S CA -0.114 58.070 58.200 -0.027 0.000 1.024 75 S CB 0.877 64.065 63.200 -0.020 0.000 0.864 75 S HN 0.753 nan 8.310 nan 0.000 0.536 76 S N 1.551 117.247 115.700 -0.008 0.000 2.400 76 S HA -0.182 4.252 4.470 -0.060 0.000 0.232 76 S C 1.346 175.944 174.600 -0.003 0.000 1.025 76 S CA 1.385 59.584 58.200 -0.003 0.000 0.993 76 S CB -0.759 62.441 63.200 0.000 0.000 0.808 76 S HN 0.833 nan 8.310 nan 0.000 0.478 77 E N 1.735 121.932 120.200 -0.004 0.000 2.028 77 E HA 0.048 4.362 4.350 -0.060 0.000 0.190 77 E C 2.073 178.671 176.600 -0.003 0.000 0.984 77 E CA 1.062 57.462 56.400 0.001 0.000 0.800 77 E CB -0.323 29.380 29.700 0.005 0.000 0.758 77 E HN 0.418 nan 8.360 nan 0.000 0.448 78 K N 1.245 121.634 120.400 -0.019 0.000 2.063 78 K HA -0.127 4.158 4.320 -0.060 0.000 0.208 78 K C 2.079 178.664 176.600 -0.026 0.000 1.048 78 K CA 1.554 57.817 56.287 -0.040 0.000 0.928 78 K CB -0.138 32.292 32.500 -0.116 0.000 0.713 78 K HN -0.017 nan 8.250 nan 0.000 0.442 79 R N 0.100 120.590 120.500 -0.017 0.000 2.091 79 R HA -0.177 4.128 4.340 -0.060 0.000 0.238 79 R C 1.992 178.295 176.300 0.006 0.000 1.136 79 R CA 1.960 58.073 56.100 0.022 0.000 0.959 79 R CB -0.279 30.036 30.300 0.025 0.000 0.856 79 R HN 0.220 nan 8.270 nan 0.000 0.437 80 E N 1.137 121.336 120.200 -0.001 0.000 2.077 80 E HA -0.157 4.157 4.350 -0.060 0.000 0.193 80 E C 0.517 177.121 176.600 0.006 0.000 0.989 80 E CA 1.189 57.587 56.400 -0.003 0.000 0.800 80 E CB -0.145 29.557 29.700 0.002 0.000 0.746 80 E HN 0.416 nan 8.360 nan 0.000 0.452 84 K N 1.321 121.729 120.400 0.012 0.000 2.032 84 K HA -0.075 4.209 4.320 -0.060 0.000 0.209 84 K C 1.847 178.490 176.600 0.071 0.000 1.048 84 K CA 1.873 58.190 56.287 0.050 0.000 0.927 84 K CB -0.076 32.454 32.500 0.050 0.000 0.712 84 K HN 0.006 nan 8.250 nan 0.000 0.441 85 V N 1.333 121.285 119.914 0.063 0.000 2.282 85 V HA -0.231 3.853 4.120 -0.060 0.000 0.249 85 V C 1.362 177.519 176.094 0.106 0.000 1.057 85 V CA 1.310 63.658 62.300 0.080 0.000 1.032 85 V CB -0.287 31.584 31.823 0.081 0.000 0.645 85 V HN 0.233 nan 8.190 nan 0.000 0.447 89 L N 0.817 122.196 121.223 0.260 0.000 2.341 89 L HA 0.154 4.458 4.340 -0.060 0.000 0.214 89 L C 2.676 179.705 176.870 0.265 0.000 1.115 89 L CA 0.938 55.926 54.840 0.247 0.000 0.820 89 L CB 0.117 42.261 42.059 0.141 0.000 0.944 89 L HN 0.218 nan 8.230 nan 0.000 0.452 90 Q N 0.853 120.868 119.800 0.358 0.000 2.096 90 Q HA -0.168 4.136 4.340 -0.060 0.000 0.204 90 Q C -0.688 175.480 176.000 0.279 0.000 0.982 90 Q CA 2.063 58.120 55.803 0.424 0.000 0.850 90 Q CB -1.155 27.872 28.738 0.482 0.000 0.901 90 Q HN 0.240 nan 8.270 nan 0.000 0.422 91 P HA -0.133 nan 4.420 nan 0.000 0.218 91 P C 0.513 177.669 177.300 -0.241 0.000 1.149 91 P CA 1.248 64.287 63.100 -0.100 0.000 0.817 91 P CB -0.182 31.358 31.700 -0.268 0.000 0.785 92 Y N -2.168 118.062 120.300 -0.116 0.000 2.200 92 Y HA -0.125 4.384 4.550 -0.068 0.000 0.290 92 Y C 2.207 177.938 175.900 -0.281 0.000 1.137 92 Y CA 1.036 58.938 58.100 -0.329 0.000 1.163 92 Y CB -1.348 36.787 38.460 -0.542 0.000 0.988 92 Y HN -0.140 nan 8.280 nan 0.000 0.518 93 F N 0.477 120.520 119.950 0.155 0.000 2.134 93 F HA -0.205 4.377 4.527 0.091 0.000 0.299 93 F C 2.068 177.897 175.800 0.049 0.000 1.097 93 F CA 1.140 59.207 58.000 0.112 0.000 1.264 93 F CB -0.910 38.191 39.000 0.170 0.000 1.001 93 F HN 0.063 nan 8.300 nan 0.000 0.479 94 D N 0.209 120.760 120.400 0.252 0.000 2.104 94 D HA -0.214 4.390 4.640 -0.060 0.000 0.194 94 D C 2.210 178.540 176.300 0.050 0.000 0.994 94 D CA 1.497 55.600 54.000 0.171 0.000 0.830 94 D CB -0.428 40.469 40.800 0.162 0.000 0.959 94 D HN 0.265 nan 8.370 nan 0.000 0.452 95 K N 0.593 120.986 120.400 -0.012 0.000 2.057 95 K HA -0.063 4.221 4.320 -0.060 0.000 0.206 95 K C 2.200 178.762 176.600 -0.062 0.000 1.050 95 K CA 0.762 57.014 56.287 -0.059 0.000 0.935 95 K CB -0.155 32.275 32.500 -0.116 0.000 0.715 95 K HN 0.089 nan 8.250 nan 0.000 0.439 96 L N 0.981 122.173 121.223 -0.052 0.000 2.291 96 L HA -0.068 4.236 4.340 -0.060 0.000 0.214 96 L C 1.368 178.207 176.870 -0.051 0.000 1.120 96 L CA 0.470 55.286 54.840 -0.040 0.000 0.799 96 L CB -0.308 41.745 42.059 -0.011 0.000 0.925 96 L HN 0.216 nan 8.230 nan 0.000 0.446 97 N N 0.416 119.057 118.700 -0.098 0.000 2.398 97 N HA 0.043 4.747 4.740 -0.060 0.000 0.188 97 N C 1.241 176.466 175.510 -0.476 0.000 1.122 97 N CA 0.877 53.752 53.050 -0.293 0.000 0.866 97 N CB 0.529 38.769 38.487 -0.413 0.000 0.970 97 N HN 0.329 nan 8.380 nan 0.000 0.462 98 G N 0.600 109.260 108.800 -0.233 0.000 2.198 98 G HA2 -0.260 3.664 3.960 -0.060 0.000 0.257 98 G HA3 -0.260 3.664 3.960 -0.060 0.000 0.257 98 G C -0.331 174.557 174.900 -0.021 0.000 1.042 98 G CA 0.187 45.212 45.100 -0.124 0.000 0.791 98 G HN 0.560 nan 8.290 nan 0.000 0.502 99 H N -0.503 118.568 119.070 0.002 0.000 2.651 99 H HA 0.529 5.048 4.556 -0.061 0.000 0.353 99 H C 0.574 175.890 175.328 -0.021 0.000 1.178 99 H CA -1.125 54.918 56.048 -0.009 0.000 1.224 99 H CB 1.133 30.898 29.762 0.005 0.000 1.702 99 H HN 0.179 nan 8.280 nan 0.000 0.550 100 K N 0.572 121.031 120.400 0.098 0.000 2.286 100 K HA 0.044 4.328 4.320 -0.060 0.000 0.256 100 K C 0.199 176.815 176.600 0.027 0.000 0.999 100 K CA -0.175 56.124 56.287 0.020 0.000 0.908 100 K CB 0.528 33.010 32.500 -0.029 0.000 0.981 100 K HN 0.331 nan 8.250 nan 0.000 0.500 101 S N 1.135 116.828 115.700 -0.011 0.000 2.430 101 S HA -0.010 4.425 4.470 -0.060 0.000 0.282 101 S C 1.318 175.911 174.600 -0.012 0.000 1.186 101 S CA -0.363 57.829 58.200 -0.013 0.000 1.060 101 S CB 0.169 63.328 63.200 -0.068 0.000 0.966 101 S HN 0.644 nan 8.310 nan 0.000 0.501 102 S N 5.152 120.893 115.700 0.069 0.000 2.383 102 S HA -0.193 4.242 4.470 -0.060 0.000 0.229 102 S C 1.752 176.370 174.600 0.030 0.000 1.030 102 S CA 1.255 59.514 58.200 0.098 0.000 1.002 102 S CB -0.474 62.893 63.200 0.278 0.000 0.829 102 S HN 0.825 nan 8.310 nan 0.000 0.467 103 K N 1.189 121.485 120.400 -0.173 0.000 2.211 103 K HA -0.123 4.161 4.320 -0.060 0.000 0.204 103 K C 1.999 178.378 176.600 -0.370 0.000 1.047 103 K CA 1.549 57.396 56.287 -0.733 0.000 0.935 103 K CB -0.071 31.965 32.500 -0.773 0.000 0.728 103 K HN 0.645 nan 8.250 nan 0.000 0.452 104 E N -0.590 119.493 120.200 -0.194 0.000 2.075 104 E HA -0.073 4.241 4.350 -0.060 0.000 0.190 104 E C 1.884 178.427 176.600 -0.094 0.000 0.969 104 E CA 0.745 57.066 56.400 -0.132 0.000 0.815 104 E CB 0.275 29.913 29.700 -0.102 0.000 0.776 104 E HN 0.034 nan 8.360 nan 0.000 0.457 105 V N 1.985 121.849 119.914 -0.084 0.000 2.515 105 V HA -0.113 3.971 4.120 -0.060 0.000 0.250 105 V C 1.292 177.351 176.094 -0.060 0.000 1.058 105 V CA 0.973 63.225 62.300 -0.080 0.000 1.064 105 V CB -0.441 31.315 31.823 -0.111 0.000 0.675 105 V HN 0.131 nan 8.190 nan 0.000 0.461 106 L N 0.710 121.918 121.223 -0.026 0.000 2.379 106 L HA 0.359 4.663 4.340 -0.060 0.000 0.269 106 L C 0.927 177.842 176.870 0.075 0.000 1.084 106 L CA -0.371 54.499 54.840 0.051 0.000 0.802 106 L CB 1.129 43.289 42.059 0.168 0.000 1.175 106 L HN 0.246 nan 8.230 nan 0.000 0.448 107 T N -2.041 112.581 114.554 0.112 0.000 2.802 107 T HA -0.025 4.290 4.350 -0.060 0.000 0.305 107 T C 0.808 175.597 174.700 0.149 0.000 1.053 107 T CA -0.220 61.942 62.100 0.103 0.000 1.058 107 T CB 1.028 69.960 68.868 0.107 0.000 0.988 107 T HN 0.748 nan 8.240 nan 0.000 0.539 108 Q N 0.152 120.022 119.800 0.116 0.000 2.030 108 Q HA -0.244 4.061 4.340 -0.060 0.000 0.204 108 Q C 2.224 178.338 176.000 0.190 0.000 0.986 108 Q CA 2.080 57.973 55.803 0.151 0.000 0.843 108 Q CB -0.254 28.542 28.738 0.097 0.000 0.904 108 Q HN 0.927 nan 8.270 nan 0.000 0.420 109 E N 0.329 120.612 120.200 0.138 0.000 2.049 109 E HA -0.278 4.037 4.350 -0.060 0.000 0.198 109 E C 1.700 178.396 176.600 0.159 0.000 1.007 109 E CA 1.860 58.330 56.400 0.117 0.000 0.809 109 E CB -0.134 29.617 29.700 0.085 0.000 0.749 109 E HN 0.518 nan 8.360 nan 0.000 0.450 110 E N -0.546 119.796 120.200 0.238 0.000 2.153 110 E HA -0.171 4.143 4.350 -0.060 0.000 0.194 110 E C 1.888 178.759 176.600 0.451 0.000 0.988 110 E CA 0.999 57.635 56.400 0.393 0.000 0.811 110 E CB -0.271 29.698 29.700 0.448 0.000 0.746 110 E HN 0.290 nan 8.360 nan 0.000 0.466 111 F N 2.005 122.090 119.950 0.226 0.000 2.146 111 F HA -0.169 4.321 4.527 -0.061 0.000 0.298 111 F C 1.860 177.794 175.800 0.222 0.000 1.096 111 F CA 1.775 59.922 58.000 0.244 0.000 1.275 111 F CB -0.245 38.851 39.000 0.160 0.000 1.008 111 F HN -0.086 nan 8.300 nan 0.000 0.480 112 D N -0.257 120.219 120.400 0.126 0.000 2.092 112 D HA -0.200 4.404 4.640 -0.060 0.000 0.193 112 D C 2.364 178.624 176.300 -0.067 0.000 0.994 112 D CA 1.687 55.674 54.000 -0.021 0.000 0.828 112 D CB -0.111 40.706 40.800 0.030 0.000 0.963 112 D HN 0.182 nan 8.370 nan 0.000 0.450 113 R N -1.145 119.327 120.500 -0.046 0.000 2.117 113 R HA -0.153 4.151 4.340 -0.060 0.000 0.243 113 R C 0.872 177.137 176.300 -0.057 0.000 1.143 113 R CA 0.635 56.608 56.100 -0.212 0.000 0.968 113 R CB -0.472 29.476 30.300 -0.587 0.000 0.863 113 R HN 0.309 nan 8.270 nan 0.000 0.444 117 A N 2.053 124.852 122.820 -0.034 0.000 1.930 117 A HA 0.088 4.372 4.320 -0.060 0.000 0.217 117 A C 1.579 179.185 177.584 0.036 0.000 1.175 117 A CA 0.695 52.764 52.037 0.055 0.000 0.627 117 A CB -0.552 18.576 19.000 0.213 0.000 0.815 117 A HN 0.107 nan 8.150 nan 0.000 0.443 121 H N 1.578 120.749 119.070 0.168 0.000 2.319 121 H HA -0.064 4.456 4.556 -0.059 0.000 0.297 121 H C 2.099 177.514 175.328 0.145 0.000 1.097 121 H CA 2.444 58.629 56.048 0.230 0.000 1.285 121 H CB 0.119 29.980 29.762 0.166 0.000 1.368 121 H HN 0.533 nan 8.280 nan 0.000 0.495 122 E N 0.209 120.566 120.200 0.261 0.000 2.077 122 E HA -0.124 4.190 4.350 -0.060 0.000 0.193 122 E C 2.606 179.236 176.600 0.050 0.000 0.989 122 E CA 1.181 57.689 56.400 0.179 0.000 0.800 122 E CB -0.084 29.789 29.700 0.288 0.000 0.746 122 E HN 0.492 nan 8.360 nan 0.000 0.452 123 I N 0.334 120.942 120.570 0.064 0.000 2.194 123 I HA -0.289 3.845 4.170 -0.060 0.000 0.246 123 I C 2.300 178.275 176.117 -0.236 0.000 1.093 123 I CA 0.853 62.105 61.300 -0.081 0.000 1.355 123 I CB -0.162 37.810 38.000 -0.047 0.000 1.046 123 I HN 0.098 nan 8.210 nan 0.000 0.413 124 V N 0.663 120.454 119.914 -0.205 0.000 2.515 124 V HA -0.217 3.868 4.120 -0.060 0.000 0.250 124 V C 2.480 178.396 176.094 -0.295 0.000 1.058 124 V CA 1.613 63.723 62.300 -0.317 0.000 1.064 124 V CB -0.731 30.899 31.823 -0.321 0.000 0.675 124 V HN 0.371 nan 8.190 nan 0.000 0.461 125 R N -0.538 119.828 120.500 -0.223 0.000 2.120 125 R HA -0.110 4.194 4.340 -0.060 0.000 0.234 125 R C 2.187 178.402 176.300 -0.142 0.000 1.123 125 R CA 1.232 57.231 56.100 -0.168 0.000 0.975 125 R CB -0.457 29.790 30.300 -0.087 0.000 0.866 125 R HN 0.410 nan 8.270 nan 0.000 0.446 126 V N 1.456 121.280 119.914 -0.151 0.000 2.270 126 V HA -0.221 3.863 4.120 -0.060 0.000 0.245 126 V C 2.133 178.135 176.094 -0.153 0.000 1.043 126 V CA 1.594 63.812 62.300 -0.138 0.000 1.014 126 V CB -0.306 31.430 31.823 -0.145 0.000 0.645 126 V HN 0.180 nan 8.190 nan 0.000 0.447 127 K N 0.855 121.122 120.400 -0.222 0.000 2.103 127 K HA -0.136 4.148 4.320 -0.060 0.000 0.207 127 K C 2.091 178.602 176.600 -0.149 0.000 1.048 127 K CA 1.960 58.123 56.287 -0.207 0.000 0.930 127 K CB -1.081 31.215 32.500 -0.340 0.000 0.716 127 K HN 0.716 nan 8.250 nan 0.000 0.444 128 T N -2.083 112.369 114.554 -0.169 0.000 3.081 128 T HA 0.147 4.461 4.350 -0.060 0.000 0.250 128 T C 0.507 175.145 174.700 -0.103 0.000 1.100 128 T CA -0.263 61.755 62.100 -0.137 0.000 1.038 128 T CB -0.031 68.732 68.868 -0.175 0.000 0.962 128 T HN 0.132 nan 8.240 nan 0.000 0.516 129 K N 1.604 121.945 120.400 -0.099 0.000 3.012 129 K HA -0.155 4.129 4.320 -0.060 0.000 0.259 129 K C -0.333 176.228 176.600 -0.065 0.000 0.989 129 K CA 0.759 57.002 56.287 -0.074 0.000 0.728 129 K CB -1.969 30.497 32.500 -0.057 0.000 1.260 129 K HN 0.782 nan 8.250 nan 0.000 0.480 130 S N -1.523 114.130 115.700 -0.077 0.000 2.519 130 S HA 0.383 4.817 4.470 -0.060 0.000 0.309 130 S C 0.829 175.403 174.600 -0.044 0.000 1.100 130 S CA -0.140 58.024 58.200 -0.060 0.000 1.059 130 S CB 1.930 65.087 63.200 -0.072 0.000 1.008 130 S HN 0.222 nan 8.310 nan 0.000 0.478 131 T N 0.645 115.187 114.554 -0.020 0.000 3.065 131 T HA 0.330 4.644 4.350 -0.060 0.000 0.252 131 T C 1.040 175.752 174.700 0.020 0.000 1.099 131 T CA 0.399 62.500 62.100 0.002 0.000 1.063 131 T CB -0.395 68.475 68.868 0.004 0.000 0.948 131 T HN 0.818 nan 8.240 nan 0.000 0.506 132 G N 1.213 110.021 108.800 0.012 0.000 2.666 132 G HA2 0.570 4.494 3.960 -0.060 0.000 0.207 132 G HA3 0.570 4.494 3.960 -0.060 0.000 0.207 132 G C -0.077 174.849 174.900 0.044 0.000 1.481 132 G CA -0.530 44.587 45.100 0.027 0.000 1.071 132 G HN 0.606 nan 8.290 nan 0.000 0.572 133 A N -0.297 122.552 122.820 0.048 0.000 2.395 133 A HA 0.511 4.795 4.320 -0.060 0.000 0.286 133 A C 0.416 178.021 177.584 0.035 0.000 1.193 133 A CA -0.362 51.718 52.037 0.070 0.000 0.852 133 A CB -0.612 18.431 19.000 0.073 0.000 1.118 133 A HN 0.446 nan 8.150 nan 0.000 0.524 134 I N 2.880 123.461 120.570 0.018 0.000 2.815 134 I HA 0.003 4.137 4.170 -0.060 0.000 0.291 134 I C 0.749 176.837 176.117 -0.049 0.000 1.209 134 I CA 0.743 61.987 61.300 -0.094 0.000 1.431 134 I CB 0.484 38.315 38.000 -0.282 0.000 1.351 134 I HN 0.627 nan 8.210 nan 0.000 0.585 135 K N 5.226 125.574 120.400 -0.086 0.000 2.358 135 K HA 0.363 4.648 4.320 -0.060 0.000 0.260 135 K C 0.271 176.827 176.600 -0.073 0.000 0.956 135 K CA -0.750 55.515 56.287 -0.036 0.000 0.834 135 K CB 2.018 34.506 32.500 -0.020 0.000 1.102 135 K HN 0.324 nan 8.250 nan 0.000 0.431 136 V N 2.313 122.215 119.914 -0.020 0.000 2.688 136 V HA -0.261 3.824 4.120 -0.060 0.000 0.256 136 V C 1.867 177.945 176.094 -0.026 0.000 1.084 136 V CA 1.842 64.128 62.300 -0.023 0.000 1.103 136 V CB -1.097 30.778 31.823 0.087 0.000 0.688 136 V HN 0.805 nan 8.190 nan 0.000 0.480 137 E N 0.630 120.820 120.200 -0.016 0.000 2.085 137 E HA -0.284 4.031 4.350 -0.060 0.000 0.194 137 E C 2.151 178.734 176.600 -0.028 0.000 0.994 137 E CA 1.528 57.921 56.400 -0.012 0.000 0.801 137 E CB -0.206 29.490 29.700 -0.007 0.000 0.743 137 E HN 0.685 nan 8.360 nan 0.000 0.453 138 E N 0.535 120.705 120.200 -0.051 0.000 2.427 138 E HA -0.023 4.291 4.350 -0.060 0.000 0.196 138 E C 0.071 176.629 176.600 -0.071 0.000 1.028 138 E CA -0.100 56.265 56.400 -0.059 0.000 0.864 138 E CB 0.215 29.872 29.700 -0.072 0.000 0.813 138 E HN 0.188 nan 8.360 nan 0.000 0.514 139 I N 3.102 123.618 120.570 -0.090 0.000 2.533 139 I HA 0.098 4.232 4.170 -0.060 0.000 0.284 139 I C -2.077 174.043 176.117 0.007 0.000 1.109 139 I CA -2.003 59.245 61.300 -0.086 0.000 1.412 139 I CB 0.413 38.329 38.000 -0.141 0.000 1.396 139 I HN -0.139 nan 8.210 nan 0.000 0.543 140 P HA -0.048 nan 4.420 nan 0.000 0.267 140 P C 0.682 178.039 177.300 0.094 0.000 1.200 140 P CA 0.003 63.163 63.100 0.101 0.000 0.772 140 P CB 0.594 32.410 31.700 0.193 0.000 0.855 141 E N 2.465 122.685 120.200 0.034 0.000 2.160 141 E HA -0.259 4.055 4.350 -0.060 0.000 0.195 141 E C 1.658 178.231 176.600 -0.045 0.000 0.991 141 E CA 1.288 57.691 56.400 0.004 0.000 0.810 141 E CB -0.268 29.427 29.700 -0.009 0.000 0.742 141 E HN 0.506 nan 8.360 nan 0.000 0.466 142 A N -0.297 122.444 122.820 -0.132 0.000 2.070 142 A HA -0.154 4.130 4.320 -0.060 0.000 0.220 142 A C 1.125 178.437 177.584 -0.454 0.000 1.159 142 A CA 1.103 52.928 52.037 -0.354 0.000 0.656 142 A CB -0.375 18.288 19.000 -0.562 0.000 0.800 142 A HN 0.427 nan 8.150 nan 0.000 0.453 143 Y N -1.421 118.889 120.300 0.018 0.000 2.481 143 Y HA 0.214 4.731 4.550 -0.054 0.000 0.247 143 Y C 1.987 177.936 175.900 0.083 0.000 1.151 143 Y CA -0.136 57.989 58.100 0.042 0.000 1.238 143 Y CB 0.341 38.811 38.460 0.017 0.000 1.179 143 Y HN 0.131 nan 8.280 nan 0.000 0.524 144 K N 0.518 121.014 120.400 0.160 0.000 2.002 144 K HA -0.151 4.133 4.320 -0.060 0.000 0.209 144 K C 1.686 178.399 176.600 0.188 0.000 1.048 144 K CA 1.504 57.888 56.287 0.163 0.000 0.930 144 K CB 0.043 32.599 32.500 0.095 0.000 0.714 144 K HN 0.174 nan 8.250 nan 0.000 0.438 145 E N 0.566 120.836 120.200 0.117 0.000 2.072 145 E HA -0.175 4.139 4.350 -0.060 0.000 0.191 145 E C 2.044 178.708 176.600 0.107 0.000 0.985 145 E CA 0.980 57.435 56.400 0.091 0.000 0.801 145 E CB -0.122 29.606 29.700 0.046 0.000 0.750 145 E HN 0.213 nan 8.360 nan 0.000 0.452 146 R N -0.267 120.308 120.500 0.126 0.000 2.083 146 R HA -0.167 4.138 4.340 -0.060 0.000 0.237 146 R C 2.351 178.755 176.300 0.174 0.000 1.137 146 R CA 1.443 57.623 56.100 0.133 0.000 0.951 146 R CB -0.418 29.978 30.300 0.160 0.000 0.851 146 R HN 0.129 nan 8.270 nan 0.000 0.434 147 F N 1.118 121.127 119.950 0.098 0.000 2.075 147 F HA -0.171 4.314 4.527 -0.069 0.000 0.297 147 F C 1.893 177.749 175.800 0.093 0.000 1.113 147 F CA 1.603 59.659 58.000 0.093 0.000 1.218 147 F CB -0.337 38.706 39.000 0.072 0.000 0.984 147 F HN -0.020 nan 8.300 nan 0.000 0.472 148 I N 0.280 120.888 120.570 0.063 0.000 2.163 148 I HA -0.365 3.769 4.170 -0.060 0.000 0.243 148 I C 2.404 178.474 176.117 -0.077 0.000 1.085 148 I CA 1.753 63.030 61.300 -0.037 0.000 1.347 148 I CB -0.535 37.512 38.000 0.079 0.000 1.044 148 I HN 0.116 nan 8.210 nan 0.000 0.408 149 K N 0.701 121.090 120.400 -0.017 0.000 2.026 149 K HA -0.154 4.130 4.320 -0.060 0.000 0.208 149 K C 2.275 178.879 176.600 0.006 0.000 1.048 149 K CA 1.558 57.845 56.287 -0.000 0.000 0.929 149 K CB -0.335 32.170 32.500 0.008 0.000 0.713 149 K HN 0.326 nan 8.250 nan 0.000 0.439 150 A N 1.279 124.083 122.820 -0.026 0.000 1.908 150 A HA -0.286 3.998 4.320 -0.060 0.000 0.218 150 A C 2.079 179.655 177.584 -0.014 0.000 1.181 150 A CA 2.023 54.067 52.037 0.012 0.000 0.627 150 A CB -0.544 18.465 19.000 0.014 0.000 0.818 150 A HN 0.458 nan 8.150 nan 0.000 0.445 151 E N -0.551 119.515 120.200 -0.223 0.000 2.077 151 E HA -0.252 4.062 4.350 -0.060 0.000 0.193 151 E C 2.181 178.755 176.600 -0.044 0.000 0.989 151 E CA 1.395 57.672 56.400 -0.204 0.000 0.800 151 E CB -0.187 29.269 29.700 -0.406 0.000 0.746 151 E HN 0.747 nan 8.360 nan 0.000 0.452 152 Q N -0.353 119.437 119.800 -0.017 0.000 2.061 152 Q HA -0.137 4.167 4.340 -0.060 0.000 0.204 152 Q C 0.784 176.846 176.000 0.103 0.000 0.984 152 Q CA 1.145 56.970 55.803 0.036 0.000 0.846 152 Q CB -0.217 28.542 28.738 0.034 0.000 0.902 152 Q HN 0.230 nan 8.270 nan 0.000 0.421 156 Y N 2.685 122.839 120.300 -0.244 0.000 2.200 156 Y HA -0.147 4.367 4.550 -0.059 0.000 0.290 156 Y C 2.031 177.696 175.900 -0.392 0.000 1.137 156 Y CA 1.829 59.749 58.100 -0.300 0.000 1.163 156 Y CB -0.164 38.089 38.460 -0.345 0.000 0.988 156 Y HN -0.113 nan 8.280 nan 0.000 0.518 157 V N 0.928 120.415 119.914 -0.712 0.000 2.343 157 V HA -0.272 3.812 4.120 -0.060 0.000 0.247 157 V C 2.210 177.954 176.094 -0.583 0.000 1.051 157 V CA 2.234 64.036 62.300 -0.830 0.000 1.036 157 V CB -0.856 30.369 31.823 -0.996 0.000 0.654 157 V HN 0.463 nan 8.190 nan 0.000 0.451 158 D N 0.281 120.435 120.400 -0.410 0.000 2.123 158 D HA -0.254 4.350 4.640 -0.060 0.000 0.196 158 D C 2.204 178.313 176.300 -0.318 0.000 0.992 158 D CA 1.813 55.623 54.000 -0.317 0.000 0.833 158 D CB -0.155 40.527 40.800 -0.197 0.000 0.954 158 D HN 0.560 nan 8.370 nan 0.000 0.455 159 E N -0.396 119.630 120.200 -0.291 0.000 2.204 159 E HA -0.143 4.171 4.350 -0.060 0.000 0.195 159 E C 1.612 178.049 176.600 -0.271 0.000 0.990 159 E CA 0.710 56.967 56.400 -0.238 0.000 0.821 159 E CB 0.130 29.724 29.700 -0.176 0.000 0.750 159 E HN 0.234 nan 8.360 nan 0.000 0.477 160 K N 0.063 120.237 120.400 -0.377 0.000 2.459 160 K HA -0.027 4.258 4.320 -0.060 0.000 0.193 160 K C 1.725 178.168 176.600 -0.262 0.000 1.030 160 K CA 0.859 56.944 56.287 -0.337 0.000 1.026 160 K CB 0.872 33.099 32.500 -0.454 0.000 0.809 160 K HN 0.184 nan 8.250 nan 0.000 0.504 161 V N -1.541 118.202 119.914 -0.284 0.000 3.497 161 V HA 0.118 4.202 4.120 -0.060 0.000 0.272 161 V C 0.840 176.781 176.094 -0.255 0.000 1.474 161 V CA -0.524 61.638 62.300 -0.229 0.000 1.025 161 V CB -0.209 31.495 31.823 -0.197 0.000 0.820 161 V HN 0.107 nan 8.190 nan 0.000 0.437 162 R N 0.000 120.288 120.500 -0.354 0.000 2.786 162 R HA 0.000 4.304 4.340 -0.060 0.000 0.208 162 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 162 R CB 0.000 30.125 30.300 -0.291 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535