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 1lqs_1_M DATA FIRST_RESID 8 DATA SEQUENCE TKPQcRXXPE DYATRLQDLR VTFHRVKPTL QXREDDYSVW LDGTVXXXVK DATA SEQUENCE GCWGcSVMDW LLRRYLEIVF PAGDHVYPGL KTELHSMRST LESIYKDMRQ DATA SEQUENCE cPLLGXcXGD KSVISRLSQE AERKSDNGTR KGLSELDTLF SRLEEYLHSR 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.707 174.700 0.011 0.000 1.109 8 T CA 0.000 62.107 62.100 0.011 0.000 1.349 8 T CB 0.000 68.876 68.868 0.013 0.000 0.612 9 K N 4.331 124.739 120.400 0.013 0.000 2.336 9 K HA 0.252 4.557 4.320 -0.026 0.000 0.262 9 K C -1.653 174.956 176.600 0.015 0.000 0.992 9 K CA -1.269 55.025 56.287 0.011 0.000 0.927 9 K CB 0.627 33.134 32.500 0.012 0.000 0.956 9 K HN 0.260 nan 8.250 nan 0.000 0.495 10 P HA -0.128 nan 4.420 nan 0.000 0.212 10 P C 0.452 177.756 177.300 0.006 0.000 1.180 10 P CA 1.266 64.362 63.100 -0.006 0.000 0.906 10 P CB 0.161 31.844 31.700 -0.027 0.000 0.782 11 Q N -1.322 118.482 119.800 0.007 0.000 2.458 11 Q HA -0.161 4.164 4.340 -0.026 0.000 0.215 11 Q C 1.986 178.096 176.000 0.184 0.000 0.989 11 Q CA 1.150 56.986 55.803 0.055 0.000 0.895 11 Q CB -1.702 27.070 28.738 0.056 0.000 0.934 11 Q HN 0.291 nan 8.270 nan 0.000 0.475 12 c N 0.141 118.813 118.600 0.119 0.000 2.504 12 c HA 0.077 4.632 4.570 -0.026 0.000 0.279 12 c C 1.259 175.430 174.090 0.135 0.000 1.358 12 c CA -0.180 56.218 56.329 0.115 0.000 1.747 12 c CB -0.470 42.075 42.510 0.058 0.000 2.037 12 c HN 0.532 nan 8.230 nan 0.000 0.503 17 E N 0.755 121.026 120.200 0.119 0.000 2.209 17 E HA -0.156 4.178 4.350 -0.026 0.000 0.196 17 E C 1.118 177.735 176.600 0.029 0.000 0.993 17 E CA 1.381 57.820 56.400 0.066 0.000 0.819 17 E CB -0.331 29.388 29.700 0.032 0.000 0.745 17 E HN 0.395 nan 8.360 nan 0.000 0.477 18 D N -0.967 119.429 120.400 -0.008 0.000 2.269 18 D HA -0.102 4.522 4.640 -0.026 0.000 0.208 18 D C 0.754 176.834 176.300 -0.367 0.000 0.963 18 D CA 0.812 54.680 54.000 -0.221 0.000 0.864 18 D CB 0.055 40.634 40.800 -0.367 0.000 0.936 18 D HN 0.341 nan 8.370 nan 0.000 0.505 19 Y N -0.163 120.141 120.300 0.005 0.000 2.478 19 Y HA 0.340 4.875 4.550 -0.025 0.000 0.261 19 Y C 2.115 178.018 175.900 0.006 0.000 1.127 19 Y CA 0.094 58.199 58.100 0.007 0.000 1.288 19 Y CB -0.273 38.193 38.460 0.010 0.000 1.084 19 Y HN -0.117 nan 8.280 nan 0.000 0.530 20 A N 0.227 123.113 122.820 0.111 0.000 1.849 20 A HA -0.265 4.039 4.320 -0.026 0.000 0.217 20 A C 2.334 179.945 177.584 0.045 0.000 1.202 20 A CA 2.739 54.817 52.037 0.070 0.000 0.629 20 A CB -1.318 17.709 19.000 0.045 0.000 0.834 20 A HN 0.360 nan 8.150 nan 0.000 0.447 21 T N -0.784 113.782 114.554 0.019 0.000 2.665 21 T HA -0.177 4.157 4.350 -0.026 0.000 0.268 21 T C 2.104 176.817 174.700 0.021 0.000 1.035 21 T CA 1.861 63.968 62.100 0.012 0.000 1.151 21 T CB -0.248 68.615 68.868 -0.007 0.000 0.862 21 T HN 0.501 nan 8.240 nan 0.000 0.438 22 R N 0.109 120.624 120.500 0.024 0.000 2.092 22 R HA 0.093 4.418 4.340 -0.026 0.000 0.231 22 R C 2.486 178.821 176.300 0.059 0.000 1.119 22 R CA 0.875 56.998 56.100 0.038 0.000 0.970 22 R CB -0.384 29.941 30.300 0.041 0.000 0.864 22 R HN 0.358 nan 8.270 nan 0.000 0.440 23 L N 0.495 121.764 121.223 0.076 0.000 2.046 23 L HA -0.250 4.074 4.340 -0.026 0.000 0.208 23 L C 2.794 179.694 176.870 0.051 0.000 1.077 23 L CA 1.507 56.386 54.840 0.066 0.000 0.747 23 L CB -0.417 41.685 42.059 0.071 0.000 0.896 23 L HN 0.314 nan 8.230 nan 0.000 0.432 24 Q N -0.021 119.806 119.800 0.046 0.000 2.084 24 Q HA -0.231 4.093 4.340 -0.026 0.000 0.202 24 Q C 1.676 177.704 176.000 0.047 0.000 0.978 24 Q CA 1.873 57.700 55.803 0.040 0.000 0.844 24 Q CB 0.072 28.826 28.738 0.028 0.000 0.898 24 Q HN 0.463 nan 8.270 nan 0.000 0.426 25 D N 0.750 121.176 120.400 0.044 0.000 2.084 25 D HA -0.185 4.439 4.640 -0.026 0.000 0.194 25 D C 2.101 178.444 176.300 0.070 0.000 0.990 25 D CA 1.127 55.156 54.000 0.048 0.000 0.826 25 D CB -0.403 40.419 40.800 0.036 0.000 0.971 25 D HN 0.302 nan 8.370 nan 0.000 0.453 26 L N 0.381 121.645 121.223 0.068 0.000 2.051 26 L HA -0.250 4.074 4.340 -0.026 0.000 0.214 26 L C 2.656 179.611 176.870 0.141 0.000 1.076 26 L CA 1.512 56.404 54.840 0.087 0.000 0.758 26 L CB -0.219 41.872 42.059 0.054 0.000 0.890 26 L HN -0.025 nan 8.230 nan 0.000 0.433 27 R N -0.870 119.704 120.500 0.124 0.000 2.090 27 R HA -0.112 4.213 4.340 -0.026 0.000 0.228 27 R C 2.235 178.658 176.300 0.205 0.000 1.110 27 R CA 1.370 57.577 56.100 0.180 0.000 0.973 27 R CB -0.406 29.963 30.300 0.114 0.000 0.869 27 R HN 0.413 nan 8.270 nan 0.000 0.440 28 V N -1.791 118.203 119.914 0.133 0.000 2.358 28 V HA -0.164 3.940 4.120 -0.026 0.000 0.246 28 V C 1.795 177.984 176.094 0.158 0.000 1.047 28 V CA 2.092 64.466 62.300 0.123 0.000 1.035 28 V CB -0.931 30.933 31.823 0.067 0.000 0.658 28 V HN 0.150 nan 8.190 nan 0.000 0.452 29 T N 0.634 115.273 114.554 0.142 0.000 2.746 29 T HA -0.129 4.205 4.350 -0.026 0.000 0.267 29 T C 1.567 176.362 174.700 0.158 0.000 1.039 29 T CA 2.182 64.359 62.100 0.128 0.000 1.142 29 T CB -0.550 68.389 68.868 0.119 0.000 0.866 29 T HN 0.575 nan 8.240 nan 0.000 0.444 30 F N 1.263 121.260 119.950 0.079 0.000 2.365 30 F HA -0.043 4.469 4.527 -0.025 0.000 0.300 30 F C 2.156 178.000 175.800 0.073 0.000 1.090 30 F CA 0.931 58.973 58.000 0.069 0.000 1.408 30 F CB -0.368 38.674 39.000 0.070 0.000 1.060 30 F HN 0.266 nan 8.300 nan 0.000 0.534 31 H N 0.582 119.613 119.070 -0.065 0.000 2.395 31 H HA -0.030 4.511 4.556 -0.026 0.000 0.299 31 H C 2.184 177.414 175.328 -0.163 0.000 1.070 31 H CA 1.917 57.886 56.048 -0.132 0.000 1.356 31 H CB -0.047 29.706 29.762 -0.016 0.000 1.401 31 H HN 0.281 nan 8.280 nan 0.000 0.524 32 R N -0.447 119.961 120.500 -0.154 0.000 2.189 32 R HA 0.020 4.344 4.340 -0.026 0.000 0.218 32 R C 1.730 177.896 176.300 -0.223 0.000 1.074 32 R CA 1.196 57.187 56.100 -0.182 0.000 0.991 32 R CB -0.195 30.074 30.300 -0.051 0.000 0.883 32 R HN 0.262 nan 8.270 nan 0.000 0.457 33 V N 1.044 120.798 119.914 -0.266 0.000 3.528 33 V HA 0.054 4.158 4.120 -0.026 0.000 0.294 33 V C 1.929 177.775 176.094 -0.413 0.000 1.404 33 V CA 0.163 62.303 62.300 -0.267 0.000 1.065 33 V CB 0.078 31.795 31.823 -0.178 0.000 0.904 33 V HN 0.186 nan 8.190 nan 0.000 0.435 34 K N 1.910 121.941 120.400 -0.615 0.000 2.044 34 K HA -0.120 4.185 4.320 -0.026 0.000 0.210 34 K C -0.296 176.097 176.600 -0.346 0.000 1.049 34 K CA 2.297 58.155 56.287 -0.714 0.000 0.927 34 K CB -0.877 31.212 32.500 -0.686 0.000 0.713 34 K HN 0.496 nan 8.250 nan 0.000 0.443 35 P HA -0.122 nan 4.420 nan 0.000 0.220 35 P C 0.722 177.973 177.300 -0.081 0.000 1.148 35 P CA 1.411 64.433 63.100 -0.131 0.000 0.803 35 P CB 0.047 31.675 31.700 -0.120 0.000 0.782 36 T N 0.279 114.767 114.554 -0.109 0.000 2.851 36 T HA 0.060 4.394 4.350 -0.026 0.000 0.262 36 T C 1.949 176.627 174.700 -0.037 0.000 1.043 36 T CA 0.821 62.899 62.100 -0.037 0.000 1.140 36 T CB -0.537 68.302 68.868 -0.047 0.000 0.872 36 T HN 0.069 nan 8.240 nan 0.000 0.446 37 L N 0.164 121.275 121.223 -0.187 0.000 2.179 37 L HA 0.096 4.421 4.340 -0.026 0.000 0.208 37 L C 1.464 178.344 176.870 0.017 0.000 1.096 37 L CA 0.890 55.622 54.840 -0.180 0.000 0.779 37 L CB -0.240 41.706 42.059 -0.189 0.000 0.922 37 L HN 0.289 nan 8.230 nan 0.000 0.443 41 E N 1.510 121.729 120.200 0.032 0.000 2.504 41 E HA -0.168 4.166 4.350 -0.026 0.000 0.266 41 E C -0.380 176.131 176.600 -0.147 0.000 1.239 41 E CA 1.091 57.469 56.400 -0.036 0.000 1.064 41 E CB 0.474 30.153 29.700 -0.036 0.000 0.996 41 E HN 0.252 nan 8.360 nan 0.000 0.479 42 D N -0.012 120.252 120.400 -0.226 0.000 2.360 42 D HA -0.007 4.618 4.640 -0.026 0.000 0.210 42 D C -0.576 175.271 176.300 -0.756 0.000 1.047 42 D CA -0.063 53.689 54.000 -0.413 0.000 0.854 42 D CB 0.161 40.848 40.800 -0.188 0.000 0.936 42 D HN 0.251 nan 8.370 nan 0.000 0.514 43 D N -0.152 119.941 120.400 -0.512 0.000 2.325 43 D HA -0.025 4.599 4.640 -0.026 0.000 0.251 43 D C -0.572 175.474 176.300 -0.424 0.000 1.196 43 D CA -0.048 53.719 54.000 -0.389 0.000 0.866 43 D CB 0.173 40.869 40.800 -0.174 0.000 1.101 43 D HN 0.234 nan 8.370 nan 0.000 0.476 44 Y N 1.752 122.075 120.300 0.038 0.000 2.756 44 Y HA 0.146 4.680 4.550 -0.026 0.000 0.300 44 Y C 1.038 176.970 175.900 0.054 0.000 1.113 44 Y CA -0.823 57.305 58.100 0.047 0.000 1.291 44 Y CB 0.158 38.642 38.460 0.040 0.000 1.175 44 Y HN 0.235 nan 8.280 nan 0.000 0.534 45 S N -0.551 115.228 115.700 0.132 0.000 2.672 45 S HA 0.600 5.054 4.470 -0.026 0.000 0.276 45 S C -0.381 174.308 174.600 0.148 0.000 1.207 45 S CA -0.706 57.569 58.200 0.124 0.000 1.002 45 S CB 1.952 65.205 63.200 0.088 0.000 0.998 45 S HN -0.020 nan 8.310 nan 0.000 0.542 46 V N 2.639 122.644 119.914 0.152 0.000 2.311 46 V HA 0.217 4.322 4.120 -0.026 0.000 0.275 46 V C 0.244 176.480 176.094 0.236 0.000 1.022 46 V CA -0.667 61.738 62.300 0.174 0.000 0.830 46 V CB 0.615 32.513 31.823 0.126 0.000 1.012 46 V HN 1.079 nan 8.190 nan 0.000 0.452 47 W N 5.964 127.298 121.300 0.056 0.000 2.444 47 W HA 0.124 4.763 4.660 -0.035 0.000 0.308 47 W C 0.758 177.319 176.519 0.070 0.000 1.183 47 W CA 0.661 58.041 57.345 0.057 0.000 1.340 47 W CB 0.198 29.690 29.460 0.054 0.000 1.138 47 W HN 0.392 nan 8.180 nan 0.000 0.510 48 L N 3.643 124.909 121.223 0.072 0.000 2.397 48 L HA 0.155 4.479 4.340 -0.026 0.000 0.263 48 L C 0.521 177.377 176.870 -0.023 0.000 1.136 48 L CA -0.592 54.178 54.840 -0.116 0.000 1.019 48 L CB -0.993 41.025 42.059 -0.069 0.000 1.352 48 L HN 0.019 nan 8.230 nan 0.000 0.420 49 D N 1.540 121.923 120.400 -0.029 0.000 2.369 49 D HA -0.036 4.589 4.640 -0.026 0.000 0.241 49 D C 1.238 177.535 176.300 -0.005 0.000 1.271 49 D CA 0.011 54.013 54.000 0.003 0.000 0.942 49 D CB 1.529 42.333 40.800 0.006 0.000 1.129 49 D HN 0.378 nan 8.370 nan 0.000 0.476 50 G N -0.874 107.930 108.800 0.006 0.000 2.479 50 G HA2 -0.251 3.694 3.960 -0.026 0.000 0.220 50 G HA3 -0.251 3.694 3.960 -0.026 0.000 0.220 50 G C 1.460 176.358 174.900 -0.004 0.000 1.115 50 G CA 1.461 46.563 45.100 0.002 0.000 0.757 50 G HN 0.706 nan 8.290 nan 0.000 0.560 51 T N -2.159 112.393 114.554 -0.004 0.000 3.044 51 T HA 0.306 4.640 4.350 -0.026 0.000 0.250 51 T C 1.307 176.006 174.700 -0.002 0.000 1.081 51 T CA 0.138 62.237 62.100 -0.002 0.000 1.040 51 T CB 0.061 68.933 68.868 0.006 0.000 0.962 51 T HN 0.067 nan 8.240 nan 0.000 0.506 57 K N 0.856 121.255 120.400 -0.001 0.000 2.098 57 K HA 0.704 5.009 4.320 -0.026 0.000 0.258 57 K C 0.629 177.202 176.600 -0.045 0.000 0.973 57 K CA 0.478 56.751 56.287 -0.023 0.000 0.898 57 K CB 1.786 34.273 32.500 -0.023 0.000 1.057 57 K HN 0.490 nan 8.250 nan 0.000 0.447 58 G N 0.306 109.050 108.800 -0.094 0.000 2.660 58 G HA2 -0.244 3.700 3.960 -0.026 0.000 0.247 58 G HA3 -0.244 3.700 3.960 -0.026 0.000 0.247 58 G C 0.782 175.517 174.900 -0.275 0.000 1.328 58 G CA -0.485 44.498 45.100 -0.195 0.000 0.884 58 G HN 0.669 nan 8.290 nan 0.000 0.531 59 C N -0.665 118.305 119.300 -0.550 0.000 2.413 59 C HA -0.047 4.397 4.460 -0.026 0.000 0.276 59 C C 2.547 177.302 174.990 -0.393 0.000 1.248 59 C CA 2.010 60.634 59.018 -0.656 0.000 1.742 59 C CB -1.632 25.364 27.740 -1.240 0.000 2.017 59 C HN 0.557 nan 8.230 nan 0.000 0.481 60 W N 0.635 121.929 121.300 -0.011 0.000 2.595 60 W HA 0.098 4.752 4.660 -0.010 0.000 0.257 60 W C 2.374 178.887 176.519 -0.010 0.000 1.267 60 W CA 0.246 57.582 57.345 -0.014 0.000 1.300 60 W CB -0.797 28.645 29.460 -0.030 0.000 1.120 60 W HN 0.427 nan 8.180 nan 0.000 0.618 61 G N 1.750 110.625 108.800 0.125 0.000 2.599 61 G HA2 -0.467 3.478 3.960 -0.026 0.000 0.219 61 G HA3 -0.467 3.478 3.960 -0.026 0.000 0.219 61 G C 1.501 176.453 174.900 0.087 0.000 1.193 61 G CA 2.271 47.417 45.100 0.078 0.000 0.778 61 G HN 0.479 nan 8.290 nan 0.000 0.589 62 c N -0.260 118.385 118.600 0.074 0.000 2.391 62 c HA -0.102 4.453 4.570 -0.026 0.000 0.276 62 c C 3.030 177.190 174.090 0.117 0.000 1.217 62 c CA 1.539 57.915 56.329 0.077 0.000 1.766 62 c CB -1.357 41.192 42.510 0.065 0.000 2.046 62 c HN 0.372 nan 8.230 nan 0.000 0.475 63 S N 0.644 116.432 115.700 0.145 0.000 2.357 63 S HA -0.089 4.366 4.470 -0.026 0.000 0.221 63 S C 1.899 176.600 174.600 0.169 0.000 1.031 63 S CA 1.741 60.033 58.200 0.153 0.000 0.982 63 S CB -0.432 62.855 63.200 0.146 0.000 0.853 63 S HN 0.585 nan 8.310 nan 0.000 0.458 64 V N 1.936 121.939 119.914 0.149 0.000 2.295 64 V HA -0.174 3.930 4.120 -0.026 0.000 0.246 64 V C 2.536 178.757 176.094 0.211 0.000 1.049 64 V CA 2.168 64.563 62.300 0.158 0.000 1.024 64 V CB -0.762 31.117 31.823 0.093 0.000 0.648 64 V HN 0.503 nan 8.190 nan 0.000 0.447 65 M N 1.099 120.785 119.600 0.144 0.000 2.082 65 M HA -0.236 4.228 4.480 -0.026 0.000 0.258 65 M C 1.847 178.234 176.300 0.144 0.000 1.069 65 M CA 2.486 57.855 55.300 0.115 0.000 1.102 65 M CB -0.782 31.863 32.600 0.075 0.000 1.336 65 M HN 0.455 nan 8.290 nan 0.000 0.404 66 D N -1.611 118.903 120.400 0.190 0.000 2.123 66 D HA -0.260 4.364 4.640 -0.026 0.000 0.196 66 D C 1.765 178.170 176.300 0.175 0.000 0.992 66 D CA 1.744 55.885 54.000 0.235 0.000 0.833 66 D CB -0.415 40.542 40.800 0.262 0.000 0.954 66 D HN 0.612 nan 8.370 nan 0.000 0.455 67 W N 0.635 121.959 121.300 0.040 0.000 2.388 67 W HA -0.023 4.631 4.660 -0.010 0.000 0.294 67 W C 1.761 178.285 176.519 0.007 0.000 1.212 67 W CA 1.039 58.394 57.345 0.017 0.000 1.271 67 W CB -0.225 29.241 29.460 0.010 0.000 1.126 67 W HN 0.019 nan 8.180 nan 0.000 0.535 68 L N -0.003 121.267 121.223 0.079 0.000 2.056 68 L HA -0.233 4.091 4.340 -0.026 0.000 0.207 68 L C 2.484 179.325 176.870 -0.048 0.000 1.078 68 L CA 1.198 56.011 54.840 -0.046 0.000 0.749 68 L CB -1.044 41.078 42.059 0.104 0.000 0.901 68 L HN 0.055 nan 8.230 nan 0.000 0.433 69 L N -0.566 120.604 121.223 -0.089 0.000 2.012 69 L HA -0.234 4.091 4.340 -0.026 0.000 0.210 69 L C 2.840 179.510 176.870 -0.333 0.000 1.073 69 L CA 1.462 56.178 54.840 -0.207 0.000 0.748 69 L CB -0.525 41.332 42.059 -0.337 0.000 0.891 69 L HN 0.209 nan 8.230 nan 0.000 0.431 70 R N -0.491 119.757 120.500 -0.421 0.000 2.075 70 R HA -0.178 4.146 4.340 -0.026 0.000 0.232 70 R C 2.380 178.499 176.300 -0.301 0.000 1.126 70 R CA 1.194 57.076 56.100 -0.364 0.000 0.963 70 R CB -0.326 29.825 30.300 -0.249 0.000 0.858 70 R HN 0.157 nan 8.270 nan 0.000 0.435 71 R N 0.510 120.734 120.500 -0.459 0.000 2.097 71 R HA -0.207 4.117 4.340 -0.026 0.000 0.236 71 R C 1.786 177.912 176.300 -0.290 0.000 1.135 71 R CA 1.880 57.667 56.100 -0.521 0.000 0.934 71 R CB -1.014 28.755 30.300 -0.885 0.000 0.846 71 R HN 0.216 nan 8.270 nan 0.000 0.431 72 Y N 0.453 120.621 120.300 -0.219 0.000 2.097 72 Y HA -0.174 4.361 4.550 -0.024 0.000 0.282 72 Y C 2.213 178.129 175.900 0.027 0.000 1.152 72 Y CA 2.061 60.089 58.100 -0.120 0.000 1.136 72 Y CB -0.383 38.022 38.460 -0.091 0.000 0.975 72 Y HN 0.037 nan 8.280 nan 0.000 0.498 73 L N -0.624 120.705 121.223 0.177 0.000 2.079 73 L HA -0.239 4.086 4.340 -0.026 0.000 0.210 73 L C 1.943 178.852 176.870 0.065 0.000 1.081 73 L CA 1.691 56.612 54.840 0.135 0.000 0.752 73 L CB -0.378 41.670 42.059 -0.019 0.000 0.896 73 L HN 0.307 nan 8.230 nan 0.000 0.433 74 E N -1.084 119.107 120.200 -0.014 0.000 2.251 74 E HA 0.006 4.341 4.350 -0.026 0.000 0.194 74 E C 1.828 178.404 176.600 -0.041 0.000 0.964 74 E CA 0.247 56.629 56.400 -0.031 0.000 0.868 74 E CB 0.557 30.222 29.700 -0.059 0.000 0.828 74 E HN 0.275 nan 8.360 nan 0.000 0.481 75 I N -0.360 120.162 120.570 -0.079 0.000 3.366 75 I HA -0.020 4.134 4.170 -0.026 0.000 0.267 75 I C 2.126 178.178 176.117 -0.108 0.000 1.149 75 I CA 0.548 61.786 61.300 -0.103 0.000 1.436 75 I CB -0.692 37.218 38.000 -0.149 0.000 1.379 75 I HN -0.053 nan 8.210 nan 0.000 0.460 76 V N 1.158 120.973 119.914 -0.166 0.000 2.255 76 V HA -0.222 3.883 4.120 -0.026 0.000 0.243 76 V C 2.408 178.457 176.094 -0.075 0.000 1.038 76 V CA 1.831 64.007 62.300 -0.206 0.000 1.008 76 V CB -0.833 30.721 31.823 -0.448 0.000 0.645 76 V HN 0.126 nan 8.190 nan 0.000 0.449 77 F N 0.327 120.305 119.950 0.047 0.000 2.043 77 F HA -0.162 4.350 4.527 -0.024 0.000 0.297 77 F C 0.304 176.144 175.800 0.066 0.000 1.121 77 F CA 2.507 60.558 58.000 0.085 0.000 1.199 77 F CB -1.750 37.297 39.000 0.078 0.000 0.968 77 F HN 0.240 nan 8.300 nan 0.000 0.478 78 P HA -0.254 nan 4.420 nan 0.000 0.216 78 P C 1.315 178.674 177.300 0.098 0.000 1.154 78 P CA 2.309 65.483 63.100 0.124 0.000 0.865 78 P CB -0.246 31.480 31.700 0.043 0.000 0.789 79 A N -0.470 122.367 122.820 0.029 0.000 1.972 79 A HA -0.081 4.224 4.320 -0.026 0.000 0.219 79 A C 2.457 180.103 177.584 0.104 0.000 1.169 79 A CA 1.930 53.954 52.037 -0.022 0.000 0.635 79 A CB -1.809 17.149 19.000 -0.070 0.000 0.810 79 A HN 0.286 nan 8.150 nan 0.000 0.446 80 G N 0.038 108.944 108.800 0.176 0.000 2.440 80 G HA2 -0.261 3.684 3.960 -0.026 0.000 0.218 80 G HA3 -0.261 3.684 3.960 -0.026 0.000 0.218 80 G C 1.073 176.163 174.900 0.317 0.000 1.154 80 G CA 1.198 46.465 45.100 0.279 0.000 0.767 80 G HN 0.465 nan 8.290 nan 0.000 0.552 81 D N 0.280 120.876 120.400 0.326 0.000 2.182 81 D HA -0.084 4.541 4.640 -0.026 0.000 0.201 81 D C 2.005 178.438 176.300 0.223 0.000 0.986 81 D CA 0.938 55.114 54.000 0.293 0.000 0.847 81 D CB -0.339 40.661 40.800 0.334 0.000 0.942 81 D HN 0.390 nan 8.370 nan 0.000 0.467 82 H N -1.065 118.051 119.070 0.077 0.000 2.529 82 H HA 0.082 4.623 4.556 -0.025 0.000 0.277 82 H C 1.845 177.157 175.328 -0.025 0.000 0.999 82 H CA 0.422 56.484 56.048 0.024 0.000 1.256 82 H CB 0.303 30.072 29.762 0.011 0.000 1.402 82 H HN 0.035 nan 8.280 nan 0.000 0.566 83 V N -1.197 118.762 119.914 0.074 0.000 3.048 83 V HA 0.082 4.186 4.120 -0.026 0.000 0.241 83 V C -0.434 175.450 176.094 -0.350 0.000 1.129 83 V CA 0.489 62.689 62.300 -0.166 0.000 1.128 83 V CB 0.229 31.915 31.823 -0.228 0.000 0.849 83 V HN 0.237 nan 8.190 nan 0.000 0.475 84 Y N 2.219 122.554 120.300 0.058 0.000 2.747 84 Y HA 0.474 5.008 4.550 -0.027 0.000 0.362 84 Y C -1.559 174.363 175.900 0.037 0.000 1.026 84 Y CA -2.006 56.119 58.100 0.043 0.000 1.135 84 Y CB 0.810 39.304 38.460 0.057 0.000 1.175 84 Y HN 0.222 nan 8.280 nan 0.000 0.643 85 P HA -0.185 nan 4.420 nan 0.000 0.216 85 P C 1.577 178.904 177.300 0.045 0.000 1.153 85 P CA 1.809 64.939 63.100 0.050 0.000 0.858 85 P CB 0.301 32.000 31.700 -0.002 0.000 0.789 86 G N -0.575 108.259 108.800 0.056 0.000 2.776 86 G HA2 -0.026 3.919 3.960 -0.026 0.000 0.209 86 G HA3 -0.026 3.919 3.960 -0.026 0.000 0.209 86 G C 1.315 176.239 174.900 0.039 0.000 1.145 86 G CA 0.094 45.216 45.100 0.036 0.000 0.791 86 G HN 0.276 nan 8.290 nan 0.000 0.530 87 L N -0.968 120.298 121.223 0.073 0.000 2.858 87 L HA 0.236 4.560 4.340 -0.026 0.000 0.251 87 L C 2.102 178.995 176.870 0.037 0.000 1.149 87 L CA -0.165 54.709 54.840 0.057 0.000 0.955 87 L CB 0.231 42.336 42.059 0.077 0.000 1.289 87 L HN 0.056 nan 8.230 nan 0.000 0.542 88 K N 0.369 120.764 120.400 -0.008 0.000 2.127 88 K HA -0.188 4.116 4.320 -0.026 0.000 0.208 88 K C 1.874 178.304 176.600 -0.283 0.000 1.047 88 K CA 2.022 58.217 56.287 -0.154 0.000 0.927 88 K CB -0.374 31.955 32.500 -0.286 0.000 0.716 88 K HN 0.310 nan 8.250 nan 0.000 0.450 89 T N 1.163 115.617 114.554 -0.166 0.000 2.708 89 T HA -0.136 4.198 4.350 -0.026 0.000 0.266 89 T C 1.640 176.328 174.700 -0.019 0.000 1.037 89 T CA 1.577 63.611 62.100 -0.109 0.000 1.146 89 T CB -0.187 68.645 68.868 -0.059 0.000 0.865 89 T HN 0.264 nan 8.240 nan 0.000 0.435 90 E N 1.116 121.324 120.200 0.012 0.000 2.047 90 E HA 0.052 4.387 4.350 -0.026 0.000 0.191 90 E C 2.222 178.881 176.600 0.098 0.000 0.987 90 E CA 0.618 57.050 56.400 0.053 0.000 0.799 90 E CB -0.546 29.185 29.700 0.051 0.000 0.752 90 E HN 0.377 nan 8.360 nan 0.000 0.449 91 L N 0.124 121.436 121.223 0.148 0.000 2.083 91 L HA -0.200 4.124 4.340 -0.026 0.000 0.209 91 L C 2.345 179.266 176.870 0.086 0.000 1.083 91 L CA 1.429 56.417 54.840 0.247 0.000 0.752 91 L CB -0.577 41.716 42.059 0.390 0.000 0.899 91 L HN 0.350 nan 8.230 nan 0.000 0.433 92 H N -1.663 117.373 119.070 -0.056 0.000 2.423 92 H HA -0.139 4.401 4.556 -0.026 0.000 0.297 92 H C 2.578 177.811 175.328 -0.158 0.000 1.075 92 H CA 1.055 57.034 56.048 -0.115 0.000 1.342 92 H CB 0.309 30.047 29.762 -0.041 0.000 1.395 92 H HN 0.267 nan 8.280 nan 0.000 0.530 93 S N 0.528 116.243 115.700 0.025 0.000 2.345 93 S HA -0.160 4.295 4.470 -0.026 0.000 0.220 93 S C 2.224 176.771 174.600 -0.088 0.000 1.031 93 S CA 0.989 59.179 58.200 -0.016 0.000 0.996 93 S CB -0.085 63.125 63.200 0.016 0.000 0.882 93 S HN 0.265 nan 8.310 nan 0.000 0.445 94 M N 0.632 120.167 119.600 -0.108 0.000 2.080 94 M HA -0.138 4.326 4.480 -0.026 0.000 0.260 94 M C 2.468 178.522 176.300 -0.411 0.000 1.068 94 M CA 1.937 57.155 55.300 -0.136 0.000 1.109 94 M CB -0.492 32.156 32.600 0.080 0.000 1.342 94 M HN 0.322 nan 8.290 nan 0.000 0.405 95 R N -0.382 119.532 120.500 -0.978 0.000 2.193 95 R HA -0.128 4.196 4.340 -0.026 0.000 0.229 95 R C 2.190 178.278 176.300 -0.354 0.000 1.110 95 R CA 1.634 57.147 56.100 -0.978 0.000 0.988 95 R CB -0.110 29.525 30.300 -1.108 0.000 0.871 95 R HN 0.228 nan 8.270 nan 0.000 0.458 96 S N -1.394 114.162 115.700 -0.241 0.000 2.439 96 S HA -0.010 4.445 4.470 -0.026 0.000 0.224 96 S C 1.522 176.088 174.600 -0.056 0.000 1.029 96 S CA 1.185 59.318 58.200 -0.112 0.000 0.946 96 S CB 0.108 63.264 63.200 -0.074 0.000 0.797 96 S HN 0.446 nan 8.310 nan 0.000 0.504 97 T N 2.591 117.114 114.554 -0.053 0.000 2.851 97 T HA 0.057 4.392 4.350 -0.026 0.000 0.262 97 T C 1.624 176.337 174.700 0.021 0.000 1.043 97 T CA 0.988 63.085 62.100 -0.006 0.000 1.140 97 T CB -0.374 68.498 68.868 0.006 0.000 0.872 97 T HN 0.227 nan 8.240 nan 0.000 0.446 98 L N 1.667 122.891 121.223 0.002 0.000 2.079 98 L HA -0.057 4.268 4.340 -0.026 0.000 0.210 98 L C 2.311 179.229 176.870 0.079 0.000 1.081 98 L CA 1.825 56.690 54.840 0.042 0.000 0.752 98 L CB -0.644 41.443 42.059 0.047 0.000 0.896 98 L HN 0.176 nan 8.230 nan 0.000 0.433 99 E N -1.399 118.830 120.200 0.048 0.000 2.072 99 E HA -0.178 4.156 4.350 -0.026 0.000 0.190 99 E C 2.397 179.069 176.600 0.119 0.000 0.982 99 E CA 1.356 57.811 56.400 0.092 0.000 0.803 99 E CB -0.299 29.420 29.700 0.032 0.000 0.755 99 E HN 0.441 nan 8.360 nan 0.000 0.453 100 S N -0.586 115.158 115.700 0.073 0.000 2.368 100 S HA -0.115 4.339 4.470 -0.026 0.000 0.225 100 S C 1.921 176.585 174.600 0.107 0.000 1.030 100 S CA 1.315 59.552 58.200 0.061 0.000 0.999 100 S CB -0.368 62.848 63.200 0.026 0.000 0.844 100 S HN 0.370 nan 8.310 nan 0.000 0.459 101 I N 0.028 120.692 120.570 0.156 0.000 2.226 101 I HA -0.161 3.993 4.170 -0.026 0.000 0.245 101 I C 2.262 178.564 176.117 0.308 0.000 1.100 101 I CA 1.558 63.025 61.300 0.279 0.000 1.374 101 I CB -0.503 37.657 38.000 0.266 0.000 1.057 101 I HN 0.382 nan 8.210 nan 0.000 0.413 102 Y N 2.172 122.533 120.300 0.101 0.000 2.070 102 Y HA -0.265 4.270 4.550 -0.026 0.000 0.279 102 Y C 2.549 178.495 175.900 0.077 0.000 1.134 102 Y CA 1.561 59.705 58.100 0.074 0.000 1.113 102 Y CB -0.445 38.045 38.460 0.051 0.000 0.981 102 Y HN -0.053 nan 8.280 nan 0.000 0.487 103 K N -0.258 120.136 120.400 -0.011 0.000 2.059 103 K HA -0.260 4.044 4.320 -0.026 0.000 0.212 103 K C 1.859 178.418 176.600 -0.069 0.000 1.050 103 K CA 1.813 58.032 56.287 -0.113 0.000 0.927 103 K CB -0.436 32.059 32.500 -0.009 0.000 0.714 103 K HN 0.348 nan 8.250 nan 0.000 0.447 104 D N 0.659 121.078 120.400 0.031 0.000 2.123 104 D HA -0.128 4.497 4.640 -0.026 0.000 0.196 104 D C 1.800 178.174 176.300 0.124 0.000 0.992 104 D CA 1.229 55.273 54.000 0.073 0.000 0.833 104 D CB -0.031 40.825 40.800 0.092 0.000 0.954 104 D HN 0.172 nan 8.370 nan 0.000 0.455 105 M N -0.274 119.410 119.600 0.140 0.000 2.374 105 M HA -0.077 4.387 4.480 -0.026 0.000 0.264 105 M C 2.022 178.302 176.300 -0.033 0.000 1.067 105 M CA 0.893 56.234 55.300 0.068 0.000 1.103 105 M CB 0.128 32.727 32.600 -0.001 0.000 1.402 105 M HN -0.053 nan 8.290 nan 0.000 0.444 106 R N -0.410 120.020 120.500 -0.116 0.000 2.093 106 R HA -0.090 4.235 4.340 -0.026 0.000 0.224 106 R C 2.006 178.272 176.300 -0.057 0.000 1.101 106 R CA 0.934 56.956 56.100 -0.131 0.000 0.979 106 R CB -0.328 29.842 30.300 -0.217 0.000 0.877 106 R HN 0.269 nan 8.270 nan 0.000 0.441 107 Q N 0.116 119.895 119.800 -0.034 0.000 2.308 107 Q HA -0.127 4.198 4.340 -0.026 0.000 0.209 107 Q C 0.435 176.436 176.000 0.002 0.000 0.985 107 Q CA 0.899 56.695 55.803 -0.012 0.000 0.881 107 Q CB -0.110 28.627 28.738 -0.002 0.000 0.917 107 Q HN 0.209 nan 8.270 nan 0.000 0.443 108 c N 0.645 119.252 118.600 0.013 0.000 2.223 108 c HA 0.370 4.924 4.570 -0.026 0.000 0.324 108 c C -1.498 172.597 174.090 0.007 0.000 1.196 108 c CA -2.354 53.988 56.329 0.021 0.000 1.628 108 c CB 0.317 42.856 42.510 0.049 0.000 2.229 108 c HN 0.343 nan 8.230 nan 0.000 0.486 109 P HA -0.153 nan 4.420 nan 0.000 0.214 109 P C 1.564 178.868 177.300 0.005 0.000 1.163 109 P CA 1.015 64.117 63.100 0.004 0.000 0.889 109 P CB 0.006 31.708 31.700 0.005 0.000 0.790 110 L N -1.319 119.907 121.223 0.006 0.000 2.447 110 L HA -0.113 4.212 4.340 -0.026 0.000 0.225 110 L C 1.821 178.690 176.870 -0.002 0.000 1.148 110 L CA 1.576 56.418 54.840 0.003 0.000 0.808 110 L CB -0.943 41.119 42.059 0.004 0.000 0.928 110 L HN -0.056 nan 8.230 nan 0.000 0.448 111 L N -1.588 119.633 121.223 -0.003 0.000 2.529 111 L HA 0.237 4.562 4.340 -0.026 0.000 0.223 111 L C 1.335 178.203 176.870 -0.003 0.000 1.113 111 L CA 0.152 54.983 54.840 -0.016 0.000 0.861 111 L CB -0.513 41.527 42.059 -0.032 0.000 1.012 111 L HN 0.339 nan 8.230 nan 0.000 0.461 117 D N -0.648 119.779 120.400 0.045 0.000 2.510 117 D HA 0.104 4.729 4.640 -0.026 0.000 0.234 117 D C 1.293 177.615 176.300 0.037 0.000 1.178 117 D CA -0.170 53.861 54.000 0.051 0.000 0.816 117 D CB 0.393 41.239 40.800 0.076 0.000 1.143 117 D HN 0.215 nan 8.370 nan 0.000 0.526 118 K N 1.353 121.772 120.400 0.031 0.000 2.284 118 K HA 0.037 4.342 4.320 -0.026 0.000 0.198 118 K C 1.954 178.564 176.600 0.016 0.000 1.048 118 K CA 0.828 57.129 56.287 0.023 0.000 0.987 118 K CB 0.308 32.821 32.500 0.022 0.000 0.800 118 K HN 0.176 nan 8.250 nan 0.000 0.486 119 S N 0.093 115.802 115.700 0.016 0.000 2.356 119 S HA -0.102 4.353 4.470 -0.026 0.000 0.223 119 S C 2.098 176.703 174.600 0.009 0.000 1.032 119 S CA 1.433 59.639 58.200 0.011 0.000 1.005 119 S CB -0.703 62.503 63.200 0.010 0.000 0.867 119 S HN -0.012 nan 8.310 nan 0.000 0.449 120 V N 2.480 122.401 119.914 0.011 0.000 2.343 120 V HA -0.100 4.004 4.120 -0.026 0.000 0.247 120 V C 2.514 178.610 176.094 0.004 0.000 1.051 120 V CA 1.785 64.090 62.300 0.008 0.000 1.036 120 V CB -0.851 30.980 31.823 0.012 0.000 0.654 120 V HN 0.520 nan 8.190 nan 0.000 0.451 121 I N 0.020 120.593 120.570 0.006 0.000 2.361 121 I HA -0.193 3.961 4.170 -0.026 0.000 0.251 121 I C 2.529 178.647 176.117 0.001 0.000 1.133 121 I CA 1.248 62.548 61.300 0.002 0.000 1.413 121 I CB -0.429 37.574 38.000 0.004 0.000 1.073 121 I HN 0.289 nan 8.210 nan 0.000 0.424 122 S N 0.645 116.347 115.700 0.003 0.000 2.343 122 S HA -0.219 4.235 4.470 -0.026 0.000 0.219 122 S C 2.051 176.651 174.600 -0.000 0.000 1.033 122 S CA 1.426 59.627 58.200 0.002 0.000 1.014 122 S CB -0.367 62.835 63.200 0.004 0.000 0.915 122 S HN 0.378 nan 8.310 nan 0.000 0.435 123 R N 1.072 121.572 120.500 -0.000 0.000 2.097 123 R HA -0.134 4.191 4.340 -0.026 0.000 0.236 123 R C 2.244 178.541 176.300 -0.005 0.000 1.135 123 R CA 1.604 57.702 56.100 -0.002 0.000 0.934 123 R CB -0.627 29.672 30.300 -0.002 0.000 0.846 123 R HN 0.340 nan 8.270 nan 0.000 0.431 124 L N -0.109 121.110 121.223 -0.006 0.000 1.990 124 L HA -0.242 4.082 4.340 -0.026 0.000 0.213 124 L C 2.776 179.640 176.870 -0.010 0.000 1.072 124 L CA 1.825 56.659 54.840 -0.010 0.000 0.755 124 L CB -0.678 41.373 42.059 -0.013 0.000 0.889 124 L HN 0.329 nan 8.230 nan 0.000 0.432 125 S N -0.984 114.711 115.700 -0.008 0.000 2.359 125 S HA -0.243 4.211 4.470 -0.026 0.000 0.224 125 S C 1.947 176.543 174.600 -0.006 0.000 1.035 125 S CA 1.556 59.752 58.200 -0.007 0.000 1.018 125 S CB -0.095 63.102 63.200 -0.005 0.000 0.876 125 S HN 0.410 nan 8.310 nan 0.000 0.448 126 Q N 0.488 120.286 119.800 -0.005 0.000 1.975 126 Q HA -0.174 4.150 4.340 -0.026 0.000 0.205 126 Q C 2.224 178.221 176.000 -0.006 0.000 0.990 126 Q CA 1.945 57.746 55.803 -0.004 0.000 0.845 126 Q CB -0.345 28.391 28.738 -0.003 0.000 0.913 126 Q HN 0.634 nan 8.270 nan 0.000 0.420 127 E N 0.410 120.607 120.200 -0.007 0.000 2.171 127 E HA -0.224 4.110 4.350 -0.026 0.000 0.197 127 E C 1.840 178.435 176.600 -0.009 0.000 0.997 127 E CA 0.985 57.381 56.400 -0.008 0.000 0.810 127 E CB -0.177 29.517 29.700 -0.009 0.000 0.738 127 E HN 0.381 nan 8.360 nan 0.000 0.467 128 A N 1.006 123.819 122.820 -0.010 0.000 2.016 128 A HA -0.148 4.157 4.320 -0.026 0.000 0.217 128 A C 1.992 179.571 177.584 -0.009 0.000 1.162 128 A CA 1.212 53.242 52.037 -0.012 0.000 0.662 128 A CB -0.091 18.901 19.000 -0.013 0.000 0.812 128 A HN 0.083 nan 8.150 nan 0.000 0.450 129 E N 0.532 120.727 120.200 -0.007 0.000 2.230 129 E HA -0.013 4.322 4.350 -0.026 0.000 0.192 129 E C 1.588 178.185 176.600 -0.005 0.000 0.987 129 E CA 0.563 56.960 56.400 -0.006 0.000 0.841 129 E CB -0.191 29.506 29.700 -0.004 0.000 0.783 129 E HN 0.559 nan 8.360 nan 0.000 0.481 130 R N 0.653 121.150 120.500 -0.006 0.000 2.340 130 R HA 0.094 4.418 4.340 -0.026 0.000 0.215 130 R C -0.088 176.209 176.300 -0.006 0.000 1.017 130 R CA 0.276 56.373 56.100 -0.005 0.000 1.111 130 R CB 0.079 30.376 30.300 -0.005 0.000 1.049 130 R HN -0.128 nan 8.270 nan 0.000 0.490 131 K N 0.098 120.494 120.400 -0.006 0.000 2.208 131 K HA 0.163 4.468 4.320 -0.026 0.000 0.247 131 K C 0.923 177.520 176.600 -0.006 0.000 0.953 131 K CA -0.351 55.932 56.287 -0.007 0.000 0.837 131 K CB 1.857 34.352 32.500 -0.009 0.000 1.131 131 K HN -0.070 nan 8.250 nan 0.000 0.431 132 S N -0.263 115.434 115.700 -0.005 0.000 2.507 132 S HA -0.137 4.318 4.470 -0.026 0.000 0.235 132 S C 0.702 175.299 174.600 -0.005 0.000 0.988 132 S CA 1.210 59.407 58.200 -0.004 0.000 0.944 132 S CB -0.251 62.947 63.200 -0.004 0.000 0.762 132 S HN 0.688 nan 8.310 nan 0.000 0.526 133 D N -0.210 120.187 120.400 -0.006 0.000 2.540 133 D HA 0.122 4.747 4.640 -0.026 0.000 0.229 133 D C -0.118 176.178 176.300 -0.006 0.000 1.250 133 D CA -0.376 53.620 54.000 -0.006 0.000 0.817 133 D CB -0.770 40.026 40.800 -0.006 0.000 1.060 133 D HN 0.122 nan 8.370 nan 0.000 0.508 134 N N 0.353 119.049 118.700 -0.007 0.000 2.829 134 N HA -0.128 4.597 4.740 -0.026 0.000 0.250 134 N C 1.166 176.670 175.510 -0.010 0.000 1.090 134 N CA 1.255 54.300 53.050 -0.008 0.000 0.781 134 N CB -1.644 36.839 38.487 -0.006 0.000 1.124 134 N HN 0.675 nan 8.380 nan 0.000 0.559 135 G N -2.431 106.362 108.800 -0.012 0.000 2.176 135 G HA2 -0.372 3.573 3.960 -0.026 0.000 0.253 135 G HA3 -0.372 3.573 3.960 -0.026 0.000 0.253 135 G C 1.073 175.962 174.900 -0.018 0.000 0.979 135 G CA 1.134 46.225 45.100 -0.015 0.000 0.641 135 G HN 0.417 nan 8.290 nan 0.000 0.530 136 T N -0.030 114.515 114.554 -0.014 0.000 2.684 136 T HA -0.117 4.218 4.350 -0.026 0.000 0.267 136 T C 2.322 177.012 174.700 -0.017 0.000 1.036 136 T CA 1.856 63.947 62.100 -0.014 0.000 1.148 136 T CB -0.121 68.741 68.868 -0.010 0.000 0.863 136 T HN 0.500 nan 8.240 nan 0.000 0.436 137 R N 0.782 121.273 120.500 -0.015 0.000 2.088 137 R HA -0.043 4.282 4.340 -0.026 0.000 0.232 137 R C 2.595 178.881 176.300 -0.023 0.000 1.136 137 R CA 1.251 57.341 56.100 -0.016 0.000 0.926 137 R CB -0.127 30.166 30.300 -0.013 0.000 0.837 137 R HN 0.004 nan 8.270 nan 0.000 0.429 138 K N -0.159 120.227 120.400 -0.023 0.000 2.160 138 K HA -0.101 4.203 4.320 -0.026 0.000 0.206 138 K C 1.882 178.458 176.600 -0.040 0.000 1.047 138 K CA 1.655 57.925 56.287 -0.029 0.000 0.930 138 K CB -0.726 31.759 32.500 -0.025 0.000 0.720 138 K HN 0.414 nan 8.250 nan 0.000 0.450 139 G N 0.773 109.549 108.800 -0.039 0.000 2.433 139 G HA2 -0.188 3.757 3.960 -0.026 0.000 0.216 139 G HA3 -0.188 3.757 3.960 -0.026 0.000 0.216 139 G C 1.367 176.226 174.900 -0.067 0.000 1.186 139 G CA 0.253 45.322 45.100 -0.051 0.000 0.779 139 G HN 0.159 nan 8.290 nan 0.000 0.543 140 L N 2.014 123.206 121.223 -0.051 0.000 2.291 140 L HA 0.014 4.338 4.340 -0.026 0.000 0.214 140 L C 3.019 179.849 176.870 -0.067 0.000 1.120 140 L CA 1.844 56.651 54.840 -0.055 0.000 0.799 140 L CB -1.042 41.002 42.059 -0.026 0.000 0.925 140 L HN 0.466 nan 8.230 nan 0.000 0.446 141 S N -1.562 114.104 115.700 -0.057 0.000 2.522 141 S HA -0.036 4.418 4.470 -0.026 0.000 0.227 141 S C 1.321 175.875 174.600 -0.077 0.000 0.986 141 S CA 0.304 58.472 58.200 -0.053 0.000 0.929 141 S CB -0.102 63.076 63.200 -0.036 0.000 0.769 141 S HN 0.481 nan 8.310 nan 0.000 0.529 142 E N 0.645 120.783 120.200 -0.103 0.000 2.476 142 E HA 0.279 4.614 4.350 -0.026 0.000 0.196 142 E C 1.275 177.734 176.600 -0.235 0.000 1.029 142 E CA -0.219 56.103 56.400 -0.129 0.000 0.896 142 E CB -0.008 29.631 29.700 -0.101 0.000 1.012 142 E HN 0.489 nan 8.360 nan 0.000 0.475 143 L N 1.930 122.969 121.223 -0.306 0.000 2.051 143 L HA -0.284 4.040 4.340 -0.026 0.000 0.214 143 L C 2.324 178.630 176.870 -0.940 0.000 1.076 143 L CA 1.764 56.213 54.840 -0.653 0.000 0.758 143 L CB -0.584 41.182 42.059 -0.488 0.000 0.890 143 L HN 0.234 nan 8.230 nan 0.000 0.433 144 D N -1.310 118.842 120.400 -0.413 0.000 2.092 144 D HA -0.201 4.424 4.640 -0.026 0.000 0.193 144 D C 1.845 178.053 176.300 -0.153 0.000 0.994 144 D CA 2.080 55.978 54.000 -0.170 0.000 0.828 144 D CB -0.970 39.814 40.800 -0.027 0.000 0.963 144 D HN 0.198 nan 8.370 nan 0.000 0.450 145 T N 0.855 115.318 114.554 -0.151 0.000 2.720 145 T HA -0.148 4.186 4.350 -0.026 0.000 0.268 145 T C 1.937 176.574 174.700 -0.105 0.000 1.037 145 T CA 1.313 63.359 62.100 -0.090 0.000 1.144 145 T CB -0.526 68.295 68.868 -0.079 0.000 0.864 145 T HN 0.118 nan 8.240 nan 0.000 0.444 146 L N 0.673 121.760 121.223 -0.228 0.000 1.989 146 L HA -0.065 4.259 4.340 -0.026 0.000 0.211 146 L C 1.992 178.851 176.870 -0.017 0.000 1.071 146 L CA 1.861 56.591 54.840 -0.183 0.000 0.749 146 L CB -0.853 41.020 42.059 -0.309 0.000 0.890 146 L HN 0.134 nan 8.230 nan 0.000 0.431 147 F N -0.378 119.575 119.950 0.006 0.000 2.161 147 F HA -0.165 4.346 4.527 -0.027 0.000 0.300 147 F C 2.685 178.500 175.800 0.026 0.000 1.089 147 F CA 1.236 59.243 58.000 0.012 0.000 1.282 147 F CB -1.702 37.305 39.000 0.012 0.000 1.010 147 F HN 0.099 nan 8.300 nan 0.000 0.485 148 S N -0.236 115.575 115.700 0.185 0.000 2.371 148 S HA -0.091 4.363 4.470 -0.026 0.000 0.224 148 S C 2.167 176.837 174.600 0.117 0.000 1.029 148 S CA 0.576 58.856 58.200 0.132 0.000 0.978 148 S CB -0.068 63.185 63.200 0.089 0.000 0.833 148 S HN 0.204 nan 8.310 nan 0.000 0.466 149 R N 0.985 121.539 120.500 0.090 0.000 2.096 149 R HA 0.048 4.372 4.340 -0.026 0.000 0.235 149 R C 2.214 178.594 176.300 0.133 0.000 1.127 149 R CA 0.703 56.857 56.100 0.091 0.000 0.968 149 R CB -1.296 29.028 30.300 0.041 0.000 0.861 149 R HN 0.351 nan 8.270 nan 0.000 0.440 150 L N 1.603 122.901 121.223 0.125 0.000 1.994 150 L HA -0.117 4.208 4.340 -0.026 0.000 0.208 150 L C 2.288 179.253 176.870 0.158 0.000 1.071 150 L CA 1.878 56.802 54.840 0.140 0.000 0.745 150 L CB -0.599 41.542 42.059 0.138 0.000 0.892 150 L HN 0.180 nan 8.230 nan 0.000 0.431 151 E N -0.593 119.682 120.200 0.125 0.000 2.085 151 E HA -0.312 4.023 4.350 -0.026 0.000 0.194 151 E C 2.104 178.761 176.600 0.094 0.000 0.994 151 E CA 1.559 58.002 56.400 0.072 0.000 0.801 151 E CB -0.072 29.695 29.700 0.113 0.000 0.743 151 E HN 0.688 nan 8.360 nan 0.000 0.453 152 E N -0.549 119.745 120.200 0.157 0.000 2.110 152 E HA -0.229 4.106 4.350 -0.026 0.000 0.193 152 E C 1.996 178.683 176.600 0.144 0.000 0.988 152 E CA 0.962 57.465 56.400 0.171 0.000 0.804 152 E CB -0.282 29.502 29.700 0.141 0.000 0.745 152 E HN 0.329 nan 8.360 nan 0.000 0.458 153 Y N 1.102 121.422 120.300 0.035 0.000 2.181 153 Y HA -0.177 4.356 4.550 -0.029 0.000 0.288 153 Y C 1.836 177.734 175.900 -0.004 0.000 1.146 153 Y CA 1.651 59.765 58.100 0.024 0.000 1.164 153 Y CB -0.102 38.371 38.460 0.022 0.000 0.982 153 Y HN 0.036 nan 8.280 nan 0.000 0.515 154 L N -1.017 120.182 121.223 -0.041 0.000 2.093 154 L HA -0.222 4.103 4.340 -0.026 0.000 0.208 154 L C 1.956 178.679 176.870 -0.245 0.000 1.085 154 L CA 1.612 56.339 54.840 -0.189 0.000 0.755 154 L CB -0.666 41.278 42.059 -0.191 0.000 0.904 154 L HN 0.276 nan 8.230 nan 0.000 0.435 155 H N -1.189 117.858 119.070 -0.038 0.000 2.547 155 H HA -0.041 4.500 4.556 -0.025 0.000 0.272 155 H C 2.320 177.611 175.328 -0.062 0.000 0.989 155 H CA 0.851 56.876 56.048 -0.037 0.000 1.214 155 H CB 0.249 30.005 29.762 -0.010 0.000 1.389 155 H HN 0.357 nan 8.280 nan 0.000 0.577 156 S N -0.369 115.317 115.700 -0.022 0.000 2.486 156 S HA 0.084 4.538 4.470 -0.026 0.000 0.220 156 S C 1.214 175.749 174.600 -0.108 0.000 1.011 156 S CA -0.245 57.921 58.200 -0.056 0.000 0.921 156 S CB 0.416 63.574 63.200 -0.070 0.000 0.785 156 S HN 0.043 nan 8.310 nan 0.000 0.517 157 R N 0.000 120.388 120.500 -0.186 0.000 2.786 157 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 157 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 157 R CB 0.000 30.152 30.300 -0.247 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535