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 3aj1_1_C DATA FIRST_RESID 6 DATA SEQUENCE KKPDFTLFLQ TLSWEIDDQV GIEVRNELLR EVGRGXGTRI XPPPCQTVDK DATA SEQUENCE LQIELNALLA LIGWGTVTLE LLSEDQSLRI VHENLPQVGS AGEPSGTWLA DATA SEQUENCE PVLEGLYGRW VTSQAGAFGD YVVTRDVDAE DLNAVPRQTI IXYXRVRSSA DATA SEQUENCE T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.572 176.600 -0.047 0.000 0.988 6 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 6 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 7 K N 3.609 123.981 120.400 -0.046 0.000 2.368 7 K HA 0.150 4.470 4.320 0.000 0.000 0.282 7 K C -2.127 174.395 176.600 -0.129 0.000 1.035 7 K CA -1.286 54.966 56.287 -0.059 0.000 0.973 7 K CB 0.396 32.879 32.500 -0.027 0.000 0.957 7 K HN -0.134 nan 8.250 nan 0.000 0.474 8 P HA -0.027 nan 4.420 nan 0.000 0.265 8 P C -0.965 175.975 177.300 -0.601 0.000 1.193 8 P CA 0.066 62.915 63.100 -0.418 0.000 0.765 8 P CB 0.518 31.900 31.700 -0.529 0.000 0.823 9 D N 1.815 121.900 120.400 -0.525 0.000 2.329 9 D HA 0.186 4.826 4.640 0.000 0.000 0.232 9 D C -0.238 175.817 176.300 -0.407 0.000 1.088 9 D CA -0.551 53.235 54.000 -0.356 0.000 0.835 9 D CB 0.287 40.986 40.800 -0.167 0.000 1.078 9 D HN 0.194 nan 8.370 nan 0.000 0.495 10 F N 1.574 121.569 119.950 0.075 0.000 2.641 10 F HA 0.075 4.602 4.527 0.000 0.000 0.302 10 F C 2.217 178.102 175.800 0.141 0.000 1.098 10 F CA -0.265 57.815 58.000 0.133 0.000 1.318 10 F CB 0.561 39.661 39.000 0.166 0.000 1.035 10 F HN 0.266 nan 8.300 nan 0.000 0.551 11 T N 0.945 115.606 114.554 0.179 0.000 2.708 11 T HA -0.154 4.196 4.350 0.000 0.000 0.266 11 T C 2.214 176.951 174.700 0.062 0.000 1.037 11 T CA 0.972 63.130 62.100 0.097 0.000 1.146 11 T CB -0.142 68.746 68.868 0.034 0.000 0.865 11 T HN 0.262 nan 8.240 nan 0.000 0.435 12 L N 0.187 121.448 121.223 0.064 0.000 2.056 12 L HA -0.021 4.319 4.340 0.000 0.000 0.207 12 L C 2.294 179.203 176.870 0.065 0.000 1.078 12 L CA 1.726 56.583 54.840 0.028 0.000 0.749 12 L CB -0.568 41.504 42.059 0.020 0.000 0.901 12 L HN 0.270 nan 8.230 nan 0.000 0.433 13 F N 0.226 120.197 119.950 0.036 0.000 2.134 13 F HA -0.268 4.259 4.527 0.000 0.000 0.299 13 F C 2.103 177.904 175.800 0.002 0.000 1.097 13 F CA 1.380 59.409 58.000 0.049 0.000 1.264 13 F CB -0.134 38.957 39.000 0.151 0.000 1.001 13 F HN -0.003 nan 8.300 nan 0.000 0.479 14 L N 0.437 121.615 121.223 -0.075 0.000 2.156 14 L HA -0.106 4.234 4.340 0.000 0.000 0.208 14 L C 2.391 179.046 176.870 -0.359 0.000 1.095 14 L CA 1.424 56.110 54.840 -0.258 0.000 0.770 14 L CB -1.463 40.591 42.059 -0.008 0.000 0.914 14 L HN 0.272 nan 8.230 nan 0.000 0.439 15 Q N -0.972 118.688 119.800 -0.234 0.000 2.061 15 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 15 Q C 2.045 177.865 176.000 -0.299 0.000 0.984 15 Q CA 2.473 58.126 55.803 -0.251 0.000 0.846 15 Q CB -0.169 28.448 28.738 -0.201 0.000 0.902 15 Q HN 0.652 nan 8.270 nan 0.000 0.421 16 T N -0.346 114.028 114.554 -0.300 0.000 2.851 16 T HA -0.091 4.259 4.350 0.000 0.000 0.262 16 T C 1.825 176.370 174.700 -0.259 0.000 1.043 16 T CA 0.749 62.691 62.100 -0.263 0.000 1.140 16 T CB -0.386 68.361 68.868 -0.202 0.000 0.872 16 T HN 0.141 nan 8.240 nan 0.000 0.446 17 L N 2.673 123.622 121.223 -0.457 0.000 2.042 17 L HA -0.105 4.235 4.340 0.000 0.000 0.210 17 L C 2.714 179.360 176.870 -0.374 0.000 1.076 17 L CA 2.316 56.879 54.840 -0.462 0.000 0.749 17 L CB -0.917 40.703 42.059 -0.733 0.000 0.893 17 L HN 0.495 nan 8.230 nan 0.000 0.432 18 S N -1.749 113.567 115.700 -0.640 0.000 2.368 18 S HA -0.232 4.238 4.470 0.000 0.000 0.224 18 S C 1.810 176.219 174.600 -0.317 0.000 1.029 18 S CA 1.027 58.632 58.200 -0.992 0.000 0.988 18 S CB -1.262 60.827 63.200 -1.852 0.000 0.838 18 S HN 0.593 nan 8.310 nan 0.000 0.462 19 W N 2.096 123.170 121.300 -0.377 0.000 2.335 19 W HA 0.074 4.734 4.660 0.000 0.000 0.311 19 W C 2.785 179.233 176.519 -0.119 0.000 1.213 19 W CA 1.187 58.415 57.345 -0.194 0.000 1.274 19 W CB -0.938 28.424 29.460 -0.164 0.000 1.148 19 W HN 0.391 nan 8.180 nan 0.000 0.498 20 E N 0.378 120.640 120.200 0.102 0.000 2.058 20 E HA -0.200 4.150 4.350 0.000 0.000 0.194 20 E C 2.007 178.634 176.600 0.044 0.000 0.997 20 E CA 1.833 58.265 56.400 0.054 0.000 0.801 20 E CB -0.764 28.943 29.700 0.011 0.000 0.746 20 E HN 0.253 nan 8.360 nan 0.000 0.450 21 I N 0.746 121.349 120.570 0.054 0.000 2.208 21 I HA -0.271 3.899 4.170 0.000 0.000 0.245 21 I C 1.479 177.657 176.117 0.102 0.000 1.097 21 I CA 1.592 62.959 61.300 0.111 0.000 1.363 21 I CB -0.239 37.904 38.000 0.238 0.000 1.051 21 I HN 0.118 nan 8.210 nan 0.000 0.413 22 D N 0.388 120.846 120.400 0.097 0.000 2.264 22 D HA -0.148 4.492 4.640 0.000 0.000 0.208 22 D C 1.634 177.925 176.300 -0.015 0.000 0.966 22 D CA 1.023 55.055 54.000 0.053 0.000 0.864 22 D CB -0.248 40.563 40.800 0.018 0.000 0.933 22 D HN 0.340 nan 8.370 nan 0.000 0.499 23 D N -0.426 119.963 120.400 -0.018 0.000 2.162 23 D HA -0.060 4.580 4.640 0.000 0.000 0.203 23 D C 2.062 178.363 176.300 0.001 0.000 0.967 23 D CA 0.742 54.730 54.000 -0.019 0.000 0.840 23 D CB 0.270 41.072 40.800 0.003 0.000 0.972 23 D HN 0.043 nan 8.370 nan 0.000 0.482 24 Q N -0.185 119.625 119.800 0.017 0.000 2.123 24 Q HA -0.003 4.337 4.340 0.000 0.000 0.196 24 Q C 2.203 178.213 176.000 0.016 0.000 0.958 24 Q CA 1.038 56.853 55.803 0.019 0.000 0.841 24 Q CB 0.219 28.974 28.738 0.028 0.000 0.915 24 Q HN 0.413 nan 8.270 nan 0.000 0.455 25 V N -4.431 115.496 119.914 0.022 0.000 3.612 25 V HA 0.523 4.644 4.120 0.000 0.000 0.268 25 V C 0.753 176.852 176.094 0.008 0.000 1.365 25 V CA 0.471 62.781 62.300 0.016 0.000 1.044 25 V CB 0.205 32.041 31.823 0.022 0.000 0.820 25 V HN 0.303 nan 8.190 nan 0.000 0.444 26 G N 0.531 109.336 108.800 0.009 0.000 2.758 26 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 26 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 26 G C 0.132 175.031 174.900 -0.002 0.000 1.389 26 G CA -0.111 44.987 45.100 -0.002 0.000 0.845 26 G HN 0.352 nan 8.290 nan 0.000 0.572 27 I N -0.014 120.549 120.570 -0.011 0.000 2.118 27 I HA -0.214 3.956 4.170 0.000 0.000 0.241 27 I C 2.662 178.756 176.117 -0.039 0.000 1.070 27 I CA 2.295 63.582 61.300 -0.022 0.000 1.327 27 I CB -0.224 37.762 38.000 -0.024 0.000 1.034 27 I HN 0.713 nan 8.210 nan 0.000 0.405 28 E N 0.349 120.529 120.200 -0.032 0.000 2.150 28 E HA -0.134 4.216 4.350 0.000 0.000 0.193 28 E C 2.067 178.642 176.600 -0.040 0.000 0.985 28 E CA 0.892 57.270 56.400 -0.037 0.000 0.814 28 E CB -0.018 29.666 29.700 -0.027 0.000 0.752 28 E HN 0.260 nan 8.360 nan 0.000 0.466 29 V N 0.252 120.147 119.914 -0.031 0.000 2.535 29 V HA -0.097 4.023 4.120 0.000 0.000 0.246 29 V C 2.446 178.515 176.094 -0.042 0.000 1.045 29 V CA 1.585 63.868 62.300 -0.028 0.000 1.058 29 V CB -0.388 31.428 31.823 -0.013 0.000 0.689 29 V HN 0.244 nan 8.190 nan 0.000 0.461 30 R N 0.699 121.172 120.500 -0.044 0.000 2.083 30 R HA -0.198 4.142 4.340 0.000 0.000 0.237 30 R C 2.113 178.309 176.300 -0.173 0.000 1.137 30 R CA 2.112 58.163 56.100 -0.082 0.000 0.951 30 R CB -0.331 29.938 30.300 -0.051 0.000 0.851 30 R HN 0.482 nan 8.270 nan 0.000 0.434 31 N N 0.778 119.384 118.700 -0.156 0.000 2.149 31 N HA -0.184 4.556 4.740 0.000 0.000 0.188 31 N C 1.596 177.028 175.510 -0.130 0.000 1.019 31 N CA 1.295 54.245 53.050 -0.167 0.000 0.857 31 N CB -0.287 38.126 38.487 -0.123 0.000 0.997 31 N HN 0.301 nan 8.380 nan 0.000 0.426 32 E N 0.729 120.874 120.200 -0.092 0.000 2.152 32 E HA -0.030 4.321 4.350 0.000 0.000 0.192 32 E C 1.820 178.374 176.600 -0.076 0.000 0.983 32 E CA 0.248 56.605 56.400 -0.072 0.000 0.818 32 E CB -0.324 29.346 29.700 -0.049 0.000 0.758 32 E HN 0.261 nan 8.360 nan 0.000 0.467 33 L N -0.257 120.917 121.223 -0.081 0.000 2.027 33 L HA -0.086 4.254 4.340 0.000 0.000 0.206 33 L C 1.902 178.711 176.870 -0.102 0.000 1.074 33 L CA 1.302 56.099 54.840 -0.072 0.000 0.745 33 L CB -0.603 41.427 42.059 -0.048 0.000 0.898 33 L HN 0.165 nan 8.230 nan 0.000 0.433 34 L N -0.058 121.064 121.223 -0.168 0.000 2.079 34 L HA -0.181 4.159 4.340 0.000 0.000 0.210 34 L C 2.769 179.550 176.870 -0.147 0.000 1.081 34 L CA 1.702 56.418 54.840 -0.207 0.000 0.752 34 L CB -1.087 40.754 42.059 -0.364 0.000 0.896 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 R N -0.888 119.535 120.500 -0.128 0.000 2.081 35 R HA -0.188 4.152 4.340 0.000 0.000 0.235 35 R C 2.145 178.386 176.300 -0.098 0.000 1.131 35 R CA 1.172 57.209 56.100 -0.104 0.000 0.960 35 R CB -0.240 30.011 30.300 -0.082 0.000 0.856 35 R HN 0.234 nan 8.270 nan 0.000 0.436 36 E N 0.444 120.593 120.200 -0.084 0.000 2.110 36 E HA -0.126 4.224 4.350 0.000 0.000 0.193 36 E C 1.882 178.433 176.600 -0.082 0.000 0.988 36 E CA 0.945 57.301 56.400 -0.072 0.000 0.804 36 E CB 0.002 29.669 29.700 -0.055 0.000 0.745 36 E HN 0.038 nan 8.360 nan 0.000 0.458 37 V N -0.016 119.848 119.914 -0.084 0.000 2.295 37 V HA -0.227 3.893 4.120 0.000 0.000 0.246 37 V C 2.270 178.285 176.094 -0.132 0.000 1.049 37 V CA 1.929 64.179 62.300 -0.085 0.000 1.024 37 V CB -1.187 30.602 31.823 -0.058 0.000 0.648 37 V HN 0.476 nan 8.190 nan 0.000 0.447 38 G N -0.152 108.555 108.800 -0.154 0.000 2.491 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 38 G C 1.728 176.476 174.900 -0.253 0.000 1.180 38 G CA 1.050 46.012 45.100 -0.230 0.000 0.774 38 G HN 0.434 nan 8.290 nan 0.000 0.562 39 R N 0.475 120.870 120.500 -0.176 0.000 2.105 39 R HA -0.017 4.323 4.340 0.000 0.000 0.239 39 R C 1.984 178.206 176.300 -0.130 0.000 1.135 39 R CA 0.536 56.550 56.100 -0.144 0.000 0.967 39 R CB -0.495 29.749 30.300 -0.092 0.000 0.861 39 R HN 0.369 nan 8.270 nan 0.000 0.442 43 T N -1.840 112.704 114.554 -0.018 0.000 3.086 43 T HA 0.302 4.652 4.350 0.000 0.000 0.250 43 T C 1.933 176.638 174.700 0.008 0.000 1.074 43 T CA 0.275 62.377 62.100 0.003 0.000 0.988 43 T CB 0.222 69.080 68.868 -0.016 0.000 0.988 43 T HN 0.143 nan 8.240 nan 0.000 0.530 44 R N 0.842 121.347 120.500 0.007 0.000 2.121 44 R HA 0.433 4.773 4.340 0.000 0.000 0.206 44 R C 1.301 177.619 176.300 0.030 0.000 1.094 44 R CA 0.569 56.671 56.100 0.004 0.000 1.055 44 R CB 0.034 30.320 30.300 -0.024 0.000 0.964 44 R HN 0.560 nan 8.270 nan 0.000 0.473 48 P HA 0.351 nan 4.420 nan 0.000 0.279 48 P C -2.631 174.644 177.300 -0.042 0.000 1.282 48 P CA -1.346 61.719 63.100 -0.059 0.000 0.788 48 P CB -0.942 30.728 31.700 -0.050 0.000 1.139 49 P HA 0.132 nan 4.420 nan 0.000 0.268 49 P C -0.431 176.872 177.300 0.006 0.000 1.282 49 P CA -0.010 63.092 63.100 0.002 0.000 0.880 49 P CB -0.470 31.240 31.700 0.017 0.000 0.971 50 C N 3.484 122.788 119.300 0.006 0.000 2.463 50 C HA 0.156 4.616 4.460 0.000 0.000 0.380 50 C C 1.919 176.925 174.990 0.026 0.000 1.264 50 C CA -0.119 58.903 59.018 0.007 0.000 2.161 50 C CB 0.597 28.334 27.740 -0.004 0.000 2.515 50 C HN 0.525 nan 8.230 nan 0.000 0.565 51 Q N 0.749 120.562 119.800 0.022 0.000 2.212 51 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 51 Q C 1.132 177.150 176.000 0.031 0.000 0.950 51 Q CA 0.961 56.781 55.803 0.029 0.000 0.863 51 Q CB -0.089 28.662 28.738 0.021 0.000 0.944 51 Q HN 0.980 nan 8.270 nan 0.000 0.465 52 T N -4.993 109.574 114.554 0.022 0.000 2.864 52 T HA 0.451 4.801 4.350 0.000 0.000 0.299 52 T C 0.817 175.527 174.700 0.016 0.000 1.166 52 T CA -0.670 61.442 62.100 0.020 0.000 1.007 52 T CB 1.036 69.912 68.868 0.014 0.000 1.219 52 T HN -0.247 nan 8.240 nan 0.000 0.506 53 V N 0.821 120.744 119.914 0.014 0.000 2.343 53 V HA -0.110 4.010 4.120 0.000 0.000 0.247 53 V C 2.560 178.657 176.094 0.005 0.000 1.051 53 V CA 2.447 64.752 62.300 0.010 0.000 1.036 53 V CB -0.999 30.826 31.823 0.004 0.000 0.654 53 V HN 1.102 nan 8.190 nan 0.000 0.451 54 D N 0.321 120.722 120.400 0.002 0.000 2.116 54 D HA -0.232 4.408 4.640 0.000 0.000 0.193 54 D C 2.187 178.484 176.300 -0.005 0.000 0.998 54 D CA 1.727 55.726 54.000 -0.002 0.000 0.836 54 D CB -0.124 40.675 40.800 -0.001 0.000 0.951 54 D HN 0.378 nan 8.370 nan 0.000 0.449 55 K N -0.723 119.674 120.400 -0.004 0.000 2.097 55 K HA -0.092 4.228 4.320 0.000 0.000 0.205 55 K C 2.109 178.698 176.600 -0.019 0.000 1.050 55 K CA 0.672 56.953 56.287 -0.011 0.000 0.938 55 K CB -0.229 32.267 32.500 -0.007 0.000 0.718 55 K HN 0.177 nan 8.250 nan 0.000 0.442 56 L N 1.896 123.112 121.223 -0.012 0.000 2.046 56 L HA -0.212 4.128 4.340 0.000 0.000 0.208 56 L C 2.539 179.399 176.870 -0.018 0.000 1.077 56 L CA 1.712 56.541 54.840 -0.017 0.000 0.747 56 L CB -0.533 41.531 42.059 0.009 0.000 0.896 56 L HN 0.188 nan 8.230 nan 0.000 0.432 57 Q N -0.465 119.335 119.800 -0.000 0.000 2.096 57 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 57 Q C 2.221 178.216 176.000 -0.009 0.000 0.982 57 Q CA 2.516 58.324 55.803 0.008 0.000 0.850 57 Q CB -0.282 28.459 28.738 0.005 0.000 0.901 57 Q HN 0.665 nan 8.270 nan 0.000 0.422 58 I N 0.840 121.398 120.570 -0.021 0.000 2.226 58 I HA -0.259 3.911 4.170 0.000 0.000 0.245 58 I C 2.340 178.423 176.117 -0.056 0.000 1.100 58 I CA 1.088 62.370 61.300 -0.030 0.000 1.374 58 I CB -0.267 37.718 38.000 -0.026 0.000 1.057 58 I HN 0.214 nan 8.210 nan 0.000 0.413 59 E N 0.451 120.604 120.200 -0.079 0.000 2.051 59 E HA -0.180 4.170 4.350 0.000 0.000 0.192 59 E C 2.255 178.726 176.600 -0.216 0.000 0.991 59 E CA 1.153 57.472 56.400 -0.135 0.000 0.799 59 E CB -0.350 29.264 29.700 -0.143 0.000 0.748 59 E HN 0.293 nan 8.360 nan 0.000 0.449 60 L N 2.119 123.217 121.223 -0.209 0.000 2.042 60 L HA -0.164 4.176 4.340 0.000 0.000 0.210 60 L C 1.899 178.702 176.870 -0.111 0.000 1.076 60 L CA 1.414 56.096 54.840 -0.263 0.000 0.749 60 L CB -1.148 40.902 42.059 -0.016 0.000 0.893 60 L HN 0.125 nan 8.230 nan 0.000 0.432 61 N N -0.490 118.191 118.700 -0.031 0.000 2.289 61 N HA -0.130 4.610 4.740 0.000 0.000 0.184 61 N C 1.768 177.269 175.510 -0.015 0.000 1.016 61 N CA 1.296 54.349 53.050 0.004 0.000 0.872 61 N CB 0.047 38.537 38.487 0.005 0.000 0.973 61 N HN 0.382 nan 8.380 nan 0.000 0.433 62 A N 1.028 123.811 122.820 -0.062 0.000 1.897 62 A HA -0.047 4.273 4.320 0.000 0.000 0.215 62 A C 2.124 179.673 177.584 -0.059 0.000 1.181 62 A CA 0.768 52.772 52.037 -0.055 0.000 0.620 62 A CB -0.378 18.578 19.000 -0.073 0.000 0.821 62 A HN 0.060 nan 8.150 nan 0.000 0.443 63 L N -0.129 121.014 121.223 -0.135 0.000 2.046 63 L HA -0.106 4.234 4.340 0.000 0.000 0.208 63 L C 2.495 179.394 176.870 0.047 0.000 1.077 63 L CA 1.425 56.194 54.840 -0.119 0.000 0.747 63 L CB -1.329 40.484 42.059 -0.410 0.000 0.896 63 L HN 0.367 nan 8.230 nan 0.000 0.432 64 L N -0.930 120.358 121.223 0.109 0.000 2.079 64 L HA -0.207 4.133 4.340 0.000 0.000 0.210 64 L C 2.634 179.607 176.870 0.172 0.000 1.081 64 L CA 1.135 56.109 54.840 0.223 0.000 0.752 64 L CB -0.775 41.448 42.059 0.273 0.000 0.896 64 L HN 0.258 nan 8.230 nan 0.000 0.433 65 A N -0.149 122.731 122.820 0.100 0.000 1.933 65 A HA -0.216 4.104 4.320 0.000 0.000 0.218 65 A C 2.200 179.835 177.584 0.086 0.000 1.175 65 A CA 1.441 53.528 52.037 0.084 0.000 0.628 65 A CB -0.611 18.416 19.000 0.045 0.000 0.814 65 A HN 0.295 nan 8.150 nan 0.000 0.444 66 L N -0.109 121.155 121.223 0.067 0.000 2.127 66 L HA -0.110 4.230 4.340 0.000 0.000 0.211 66 L C 1.983 178.904 176.870 0.084 0.000 1.089 66 L CA 2.134 57.008 54.840 0.057 0.000 0.757 66 L CB -0.267 41.810 42.059 0.030 0.000 0.899 66 L HN 0.670 nan 8.230 nan 0.000 0.434 67 I N -5.734 114.907 120.570 0.119 0.000 4.154 67 I HA 0.474 4.644 4.170 0.000 0.000 0.334 67 I C 1.230 177.563 176.117 0.361 0.000 1.371 67 I CA 0.338 61.740 61.300 0.171 0.000 1.110 67 I CB -0.166 37.830 38.000 -0.007 0.000 1.085 67 I HN 0.143 nan 8.210 nan 0.000 0.398 68 G N 1.447 110.425 108.800 0.297 0.000 2.273 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 68 G C -0.147 174.994 174.900 0.401 0.000 1.047 68 G CA 0.469 45.745 45.100 0.293 0.000 0.869 68 G HN 0.636 nan 8.290 nan 0.000 0.502 69 W N 0.213 121.602 121.300 0.149 0.000 3.316 69 W HA 0.496 5.156 4.660 0.000 0.000 0.327 69 W C 1.427 178.131 176.519 0.308 0.000 1.232 69 W CA 0.794 58.263 57.345 0.207 0.000 1.805 69 W CB 0.170 29.752 29.460 0.204 0.000 1.090 69 W HN 1.204 nan 8.180 nan 0.000 0.654 70 G N 0.060 109.060 108.800 0.333 0.000 2.306 70 G HA2 0.136 4.096 3.960 0.000 0.000 0.262 70 G HA3 0.136 4.096 3.960 0.000 0.000 0.262 70 G C -0.480 174.411 174.900 -0.015 0.000 1.263 70 G CA -0.449 44.731 45.100 0.133 0.000 1.088 70 G HN 0.180 nan 8.290 nan 0.000 0.489 71 T N -3.076 111.359 114.554 -0.198 0.000 2.903 71 T HA 0.799 5.149 4.350 0.000 0.000 0.299 71 T C -1.056 173.502 174.700 -0.236 0.000 1.093 71 T CA -0.146 61.872 62.100 -0.137 0.000 1.002 71 T CB 2.113 70.945 68.868 -0.061 0.000 1.127 71 T HN 1.990 nan 8.240 nan 0.000 0.488 72 V N 1.992 121.854 119.914 -0.085 0.000 2.789 72 V HA 0.848 4.968 4.120 0.000 0.000 0.311 72 V C -0.657 175.425 176.094 -0.021 0.000 1.073 72 V CA -0.293 61.984 62.300 -0.038 0.000 0.921 72 V CB 2.341 34.251 31.823 0.145 0.000 1.009 72 V HN 1.428 nan 8.190 nan 0.000 0.426 73 T N 4.950 119.477 114.554 -0.045 0.000 2.824 73 T HA 0.755 5.106 4.350 0.000 0.000 0.282 73 T C -0.897 173.765 174.700 -0.064 0.000 0.993 73 T CA -0.639 61.436 62.100 -0.041 0.000 0.967 73 T CB 1.335 70.179 68.868 -0.040 0.000 0.960 73 T HN 0.523 nan 8.240 nan 0.000 0.441 74 L N 2.062 123.257 121.223 -0.047 0.000 2.334 74 L HA 0.754 5.094 4.340 0.000 0.000 0.273 74 L C 0.007 176.848 176.870 -0.048 0.000 1.013 74 L CA -0.854 53.950 54.840 -0.059 0.000 0.816 74 L CB 1.933 43.975 42.059 -0.028 0.000 1.278 74 L HN 0.815 nan 8.230 nan 0.000 0.431 75 E N 2.675 122.841 120.200 -0.057 0.000 2.287 75 E HA 0.323 4.673 4.350 0.000 0.000 0.274 75 E C -1.664 174.920 176.600 -0.026 0.000 0.896 75 E CA -0.611 55.767 56.400 -0.035 0.000 0.788 75 E CB 2.103 31.784 29.700 -0.033 0.000 1.244 75 E HN 0.534 nan 8.360 nan 0.000 0.408 76 L N 5.416 126.631 121.223 -0.014 0.000 2.315 76 L HA 0.214 4.554 4.340 0.000 0.000 0.283 76 L C -0.800 176.073 176.870 0.006 0.000 1.089 76 L CA -0.512 54.323 54.840 -0.009 0.000 0.833 76 L CB 0.361 42.417 42.059 -0.006 0.000 1.170 76 L HN 0.581 nan 8.230 nan 0.000 0.442 77 L N 4.290 125.524 121.223 0.018 0.000 2.407 77 L HA 0.155 4.495 4.340 0.000 0.000 0.261 77 L C 1.251 178.134 176.870 0.021 0.000 1.108 77 L CA 0.622 55.482 54.840 0.033 0.000 0.995 77 L CB 0.652 42.754 42.059 0.071 0.000 1.349 77 L HN 0.574 nan 8.230 nan 0.000 0.423 78 S N 0.722 116.431 115.700 0.015 0.000 2.402 78 S HA -0.136 4.334 4.470 0.000 0.000 0.229 78 S C 1.894 176.503 174.600 0.014 0.000 1.021 78 S CA 1.225 59.433 58.200 0.014 0.000 0.974 78 S CB 0.136 63.344 63.200 0.014 0.000 0.800 78 S HN 0.710 nan 8.310 nan 0.000 0.484 79 E N 1.171 121.379 120.200 0.013 0.000 2.031 79 E HA -0.199 4.151 4.350 0.000 0.000 0.193 79 E C 1.009 177.613 176.600 0.006 0.000 0.994 79 E CA 1.598 58.004 56.400 0.009 0.000 0.800 79 E CB -0.528 29.177 29.700 0.008 0.000 0.752 79 E HN 0.509 nan 8.360 nan 0.000 0.447 80 D N -0.262 120.142 120.400 0.007 0.000 2.323 80 D HA -0.001 4.639 4.640 0.000 0.000 0.239 80 D C -0.013 176.288 176.300 0.000 0.000 1.129 80 D CA 0.130 54.127 54.000 -0.005 0.000 0.865 80 D CB -0.073 40.720 40.800 -0.011 0.000 0.913 80 D HN 0.167 nan 8.370 nan 0.000 0.517 81 Q N -1.047 118.759 119.800 0.010 0.000 2.468 81 Q HA -0.239 4.101 4.340 0.000 0.000 0.256 81 Q C -0.423 175.580 176.000 0.006 0.000 0.984 81 Q CA 0.939 56.752 55.803 0.016 0.000 1.110 81 Q CB -1.970 26.782 28.738 0.023 0.000 1.527 81 Q HN 0.468 nan 8.270 nan 0.000 0.535 82 S N -1.440 114.266 115.700 0.010 0.000 2.732 82 S HA 0.842 5.312 4.470 0.000 0.000 0.293 82 S C -0.693 173.908 174.600 0.003 0.000 1.159 82 S CA -1.162 57.048 58.200 0.016 0.000 0.847 82 S CB 2.097 65.360 63.200 0.105 0.000 1.169 82 S HN 0.199 nan 8.310 nan 0.000 0.501 83 L N 1.083 122.300 121.223 -0.009 0.000 2.333 83 L HA 0.579 4.919 4.340 0.000 0.000 0.280 83 L C -0.021 176.812 176.870 -0.061 0.000 1.004 83 L CA -0.703 54.113 54.840 -0.040 0.000 0.820 83 L CB 1.847 43.851 42.059 -0.091 0.000 1.247 83 L HN 0.793 nan 8.230 nan 0.000 0.416 84 R N 4.107 124.536 120.500 -0.118 0.000 2.216 84 R HA 0.472 4.812 4.340 0.000 0.000 0.332 84 R C -0.928 175.188 176.300 -0.307 0.000 1.056 84 R CA -0.292 55.587 56.100 -0.367 0.000 0.901 84 R CB 0.487 30.627 30.300 -0.267 0.000 1.039 84 R HN 0.516 nan 8.270 nan 0.000 0.456 85 I N 5.351 125.686 120.570 -0.391 0.000 2.312 85 I HA 0.199 4.369 4.170 0.000 0.000 0.290 85 I C -0.628 175.308 176.117 -0.301 0.000 1.008 85 I CA -0.773 60.321 61.300 -0.344 0.000 1.226 85 I CB 1.832 39.553 38.000 -0.466 0.000 1.371 85 I HN 0.304 nan 8.210 nan 0.000 0.468 86 V N 5.868 125.662 119.914 -0.200 0.000 2.326 86 V HA 0.187 4.307 4.120 0.000 0.000 0.281 86 V C -0.335 175.734 176.094 -0.041 0.000 1.015 86 V CA -0.665 61.566 62.300 -0.114 0.000 0.823 86 V CB 0.812 32.582 31.823 -0.088 0.000 1.009 86 V HN 0.613 nan 8.190 nan 0.000 0.436 87 H N 3.512 122.536 119.070 -0.076 0.000 2.761 87 H HA 0.407 4.963 4.556 0.000 0.000 0.284 87 H C 0.208 175.562 175.328 0.043 0.000 1.105 87 H CA -0.198 55.867 56.048 0.028 0.000 1.352 87 H CB 0.627 30.452 29.762 0.104 0.000 1.423 87 H HN 0.699 nan 8.280 nan 0.000 0.464 88 E N 3.315 123.494 120.200 -0.036 0.000 2.343 88 E HA 0.078 4.428 4.350 0.000 0.000 0.269 88 E C -0.115 176.545 176.600 0.099 0.000 1.047 88 E CA -0.417 56.005 56.400 0.037 0.000 0.874 88 E CB 0.615 30.310 29.700 -0.009 0.000 1.033 88 E HN 0.835 nan 8.360 nan 0.000 0.409 89 N N 0.923 119.704 118.700 0.136 0.000 2.756 89 N HA -0.211 4.529 4.740 0.000 0.000 0.248 89 N C -0.830 174.792 175.510 0.186 0.000 1.062 89 N CA -0.208 52.915 53.050 0.122 0.000 0.696 89 N CB -1.076 37.455 38.487 0.073 0.000 0.946 89 N HN 0.314 nan 8.380 nan 0.000 0.548 90 L N 0.543 121.893 121.223 0.211 0.000 2.578 90 L HA 0.162 4.502 4.340 0.000 0.000 0.279 90 L C -1.823 174.994 176.870 -0.089 0.000 1.227 90 L CA -0.517 54.345 54.840 0.036 0.000 0.900 90 L CB 0.359 42.396 42.059 -0.037 0.000 1.144 90 L HN 0.004 nan 8.230 nan 0.000 0.496 91 P HA -0.003 nan 4.420 nan 0.000 0.265 91 P C -1.473 175.708 177.300 -0.197 0.000 1.193 91 P CA 0.074 62.990 63.100 -0.307 0.000 0.765 91 P CB 0.412 31.724 31.700 -0.646 0.000 0.823 92 Q N 2.201 121.940 119.800 -0.102 0.000 2.278 92 Q HA 0.360 4.700 4.340 0.000 0.000 0.257 92 Q C -0.973 175.007 176.000 -0.034 0.000 0.928 92 Q CA -0.545 55.232 55.803 -0.043 0.000 0.932 92 Q CB 0.768 29.495 28.738 -0.018 0.000 1.221 92 Q HN 0.168 nan 8.270 nan 0.000 0.434 93 V N 4.623 124.533 119.914 -0.006 0.000 2.592 93 V HA 0.408 4.528 4.120 0.000 0.000 0.278 93 V C 0.390 176.455 176.094 -0.048 0.000 1.087 93 V CA 0.513 62.797 62.300 -0.025 0.000 1.282 93 V CB -0.068 31.752 31.823 -0.006 0.000 1.543 93 V HN 1.059 nan 8.190 nan 0.000 0.606 94 G N 2.246 111.034 108.800 -0.021 0.000 2.615 94 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 94 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 94 G C 0.691 175.630 174.900 0.064 0.000 1.339 94 G CA 0.115 45.216 45.100 0.002 0.000 0.884 94 G HN 1.063 nan 8.290 nan 0.000 0.559 95 S N -0.125 115.661 115.700 0.143 0.000 2.575 95 S HA 0.617 5.087 4.470 0.000 0.000 0.215 95 S C 1.324 175.998 174.600 0.125 0.000 0.966 95 S CA 1.384 59.672 58.200 0.146 0.000 0.911 95 S CB 0.070 63.378 63.200 0.179 0.000 0.780 95 S HN 2.234 nan 8.310 nan 0.000 0.514 96 A N 1.013 123.901 122.820 0.114 0.000 2.386 96 A HA 0.667 4.987 4.320 0.000 0.000 0.246 96 A C 1.046 178.744 177.584 0.190 0.000 1.089 96 A CA 0.240 52.313 52.037 0.059 0.000 0.790 96 A CB -0.716 18.234 19.000 -0.082 0.000 1.042 96 A HN 1.735 nan 8.150 nan 0.000 0.497 97 G N -0.208 108.729 108.800 0.228 0.000 2.555 97 G HA2 0.309 4.269 3.960 0.000 0.000 0.686 97 G HA3 0.309 4.269 3.960 0.000 0.000 0.686 97 G C -1.238 173.708 174.900 0.077 0.000 1.275 97 G CA -0.374 44.839 45.100 0.188 0.000 0.871 97 G HN 0.973 nan 8.290 nan 0.000 0.603 98 E N 1.435 121.660 120.200 0.041 0.000 2.235 98 E HA 0.550 4.900 4.350 0.000 0.000 0.252 98 E C -2.017 174.593 176.600 0.016 0.000 0.886 98 E CA -1.431 54.981 56.400 0.019 0.000 0.767 98 E CB 2.019 31.721 29.700 0.004 0.000 1.205 98 E HN 0.528 nan 8.360 nan 0.000 0.421 99 P HA 0.145 nan 4.420 nan 0.000 0.274 99 P C -0.433 176.890 177.300 0.039 0.000 1.256 99 P CA -0.670 62.445 63.100 0.025 0.000 0.795 99 P CB 0.663 32.377 31.700 0.022 0.000 1.038 100 S N -0.364 115.359 115.700 0.038 0.000 2.575 100 S HA 0.320 4.790 4.470 0.000 0.000 0.295 100 S C 1.419 176.053 174.600 0.057 0.000 1.267 100 S CA 0.984 59.214 58.200 0.051 0.000 1.074 100 S CB -0.644 62.583 63.200 0.045 0.000 0.829 100 S HN 0.963 nan 8.310 nan 0.000 0.497 101 G N 2.133 110.979 108.800 0.077 0.000 2.231 101 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 101 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 101 G C 0.554 175.500 174.900 0.078 0.000 0.996 101 G CA 0.182 45.322 45.100 0.067 0.000 0.645 101 G HN 1.111 nan 8.290 nan 0.000 0.498 102 T N -3.296 111.313 114.554 0.092 0.000 3.248 102 T HA 0.277 4.627 4.350 0.000 0.000 0.271 102 T C 1.304 176.071 174.700 0.112 0.000 1.005 102 T CA 0.569 62.713 62.100 0.074 0.000 0.902 102 T CB -0.171 68.719 68.868 0.037 0.000 1.102 102 T HN 0.436 nan 8.240 nan 0.000 0.548 103 W N 1.216 122.500 121.300 -0.027 0.000 2.308 103 W HA -0.098 4.562 4.660 0.000 0.000 0.301 103 W C 1.159 177.664 176.519 -0.023 0.000 1.220 103 W CA 0.856 58.188 57.345 -0.023 0.000 1.240 103 W CB -0.239 29.214 29.460 -0.012 0.000 1.142 103 W HN 0.322 nan 8.180 nan 0.000 0.521 104 L N 0.619 121.924 121.223 0.136 0.000 2.610 104 L HA 0.075 4.415 4.340 0.000 0.000 0.232 104 L C 2.402 179.242 176.870 -0.050 0.000 1.149 104 L CA 1.308 56.156 54.840 0.013 0.000 0.872 104 L CB -1.790 40.255 42.059 -0.024 0.000 0.992 104 L HN 0.099 nan 8.230 nan 0.000 0.447 105 A N 0.810 123.590 122.820 -0.067 0.000 1.908 105 A HA -0.108 4.212 4.320 0.000 0.000 0.218 105 A C -0.130 177.412 177.584 -0.071 0.000 1.181 105 A CA 1.520 53.520 52.037 -0.061 0.000 0.627 105 A CB -1.676 17.297 19.000 -0.044 0.000 0.818 105 A HN 0.341 nan 8.150 nan 0.000 0.445 106 P HA -0.037 nan 4.420 nan 0.000 0.225 106 P C 1.382 178.619 177.300 -0.106 0.000 1.148 106 P CA 0.709 63.739 63.100 -0.116 0.000 0.779 106 P CB -0.120 31.476 31.700 -0.173 0.000 0.780 107 V N -0.698 119.159 119.914 -0.095 0.000 2.343 107 V HA -0.218 3.902 4.120 0.000 0.000 0.247 107 V C 2.296 178.335 176.094 -0.092 0.000 1.051 107 V CA 1.519 63.778 62.300 -0.068 0.000 1.036 107 V CB -1.143 30.720 31.823 0.065 0.000 0.654 107 V HN 0.041 nan 8.190 nan 0.000 0.451 108 L N -0.002 121.202 121.223 -0.032 0.000 2.012 108 L HA -0.179 4.161 4.340 0.000 0.000 0.210 108 L C 2.453 179.365 176.870 0.071 0.000 1.073 108 L CA 1.798 56.640 54.840 0.003 0.000 0.748 108 L CB -1.054 41.053 42.059 0.080 0.000 0.891 108 L HN 0.375 nan 8.230 nan 0.000 0.431 109 E N -0.975 119.249 120.200 0.040 0.000 2.097 109 E HA -0.239 4.111 4.350 0.000 0.000 0.196 109 E C 2.112 178.705 176.600 -0.011 0.000 1.000 109 E CA 1.193 57.614 56.400 0.035 0.000 0.804 109 E CB -0.419 29.280 29.700 -0.003 0.000 0.740 109 E HN 0.609 nan 8.360 nan 0.000 0.454 110 G N 0.671 109.423 108.800 -0.080 0.000 2.403 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 110 G C 1.485 176.259 174.900 -0.209 0.000 1.154 110 G CA 0.271 45.299 45.100 -0.119 0.000 0.784 110 G HN 0.118 nan 8.290 nan 0.000 0.538 111 L N -0.459 120.555 121.223 -0.349 0.000 2.027 111 L HA 0.134 4.474 4.340 0.000 0.000 0.206 111 L C 2.580 179.019 176.870 -0.718 0.000 1.074 111 L CA 1.434 55.845 54.840 -0.715 0.000 0.745 111 L CB -0.734 40.718 42.059 -1.011 0.000 0.898 111 L HN 0.272 nan 8.230 nan 0.000 0.433 112 Y N 0.029 120.163 120.300 -0.277 0.000 2.224 112 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 112 Y C 2.502 178.410 175.900 0.012 0.000 1.146 112 Y CA 1.344 59.421 58.100 -0.037 0.000 1.182 112 Y CB -1.262 37.213 38.460 0.026 0.000 0.983 112 Y HN 0.265 nan 8.280 nan 0.000 0.524 113 G N -0.339 108.516 108.800 0.091 0.000 2.476 113 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 113 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 113 G C 1.801 176.743 174.900 0.070 0.000 1.164 113 G CA 1.362 46.508 45.100 0.076 0.000 0.768 113 G HN 0.202 nan 8.290 nan 0.000 0.560 114 R N -0.531 119.968 120.500 -0.002 0.000 2.057 114 R HA 0.015 4.355 4.340 0.000 0.000 0.229 114 R C 2.279 178.680 176.300 0.168 0.000 1.136 114 R CA 1.069 57.184 56.100 0.026 0.000 0.952 114 R CB -0.820 29.440 30.300 -0.066 0.000 0.848 114 R HN 0.458 nan 8.270 nan 0.000 0.430 115 W N -0.237 121.053 121.300 -0.017 0.000 2.342 115 W HA -0.082 4.578 4.660 0.000 0.000 0.297 115 W C 1.912 178.458 176.519 0.046 0.000 1.213 115 W CA 0.898 58.239 57.345 -0.008 0.000 1.251 115 W CB -0.752 28.680 29.460 -0.047 0.000 1.136 115 W HN -0.033 nan 8.180 nan 0.000 0.526 116 V N -0.287 119.820 119.914 0.321 0.000 3.354 116 V HA -0.067 4.053 4.120 0.000 0.000 0.258 116 V C 1.748 177.963 176.094 0.202 0.000 1.159 116 V CA 1.909 64.349 62.300 0.233 0.000 1.125 116 V CB -0.766 31.187 31.823 0.217 0.000 0.774 116 V HN 0.231 nan 8.190 nan 0.000 0.464 117 T N -2.754 111.915 114.554 0.192 0.000 3.243 117 T HA 0.122 4.472 4.350 0.000 0.000 0.264 117 T C 1.438 176.174 174.700 0.060 0.000 1.000 117 T CA 0.571 62.774 62.100 0.171 0.000 0.901 117 T CB 0.296 69.254 68.868 0.151 0.000 1.083 117 T HN 0.459 nan 8.240 nan 0.000 0.559 118 S N 0.231 115.970 115.700 0.064 0.000 2.510 118 S HA 0.127 4.598 4.470 0.000 0.000 0.230 118 S C 1.698 176.274 174.600 -0.041 0.000 1.066 118 S CA -0.298 57.914 58.200 0.020 0.000 0.941 118 S CB 0.012 63.257 63.200 0.074 0.000 0.829 118 S HN 0.345 nan 8.310 nan 0.000 0.530 119 Q N 1.166 120.953 119.800 -0.021 0.000 2.304 119 Q HA 0.477 4.817 4.340 0.000 0.000 0.199 119 Q C 2.445 178.410 176.000 -0.057 0.000 0.997 119 Q CA 1.015 56.796 55.803 -0.036 0.000 0.846 119 Q CB -0.836 27.902 28.738 0.001 0.000 1.004 119 Q HN 0.568 nan 8.270 nan 0.000 0.555 120 A N 0.777 123.621 122.820 0.040 0.000 2.072 120 A HA 0.101 4.421 4.320 0.000 0.000 0.216 120 A C 2.002 179.670 177.584 0.141 0.000 1.156 120 A CA 1.266 53.386 52.037 0.139 0.000 0.701 120 A CB -0.669 18.433 19.000 0.170 0.000 0.816 120 A HN 0.465 nan 8.150 nan 0.000 0.458 121 G N -0.487 108.380 108.800 0.112 0.000 2.509 121 G HA2 0.101 4.061 3.960 0.000 0.000 0.218 121 G HA3 0.101 4.061 3.960 0.000 0.000 0.218 121 G C 1.501 176.431 174.900 0.050 0.000 1.124 121 G CA 0.978 46.220 45.100 0.236 0.000 0.776 121 G HN 0.674 nan 8.290 nan 0.000 0.547 122 A N 0.350 123.046 122.820 -0.206 0.000 2.070 122 A HA 0.257 4.577 4.320 0.000 0.000 0.220 122 A C 0.511 177.819 177.584 -0.460 0.000 1.159 122 A CA 0.185 51.995 52.037 -0.378 0.000 0.656 122 A CB -0.350 18.350 19.000 -0.499 0.000 0.800 122 A HN 0.204 nan 8.150 nan 0.000 0.453 123 F N 0.485 120.393 119.950 -0.070 0.000 2.421 123 F HA 0.519 5.046 4.527 0.000 0.000 0.358 123 F C 1.026 176.677 175.800 -0.248 0.000 1.115 123 F CA 0.054 57.990 58.000 -0.106 0.000 1.160 123 F CB 0.190 39.170 39.000 -0.034 0.000 1.123 123 F HN 0.363 nan 8.300 nan 0.000 0.508 124 G N 2.582 111.255 108.800 -0.212 0.000 2.885 124 G HA2 -0.018 3.942 3.960 0.000 0.000 0.685 124 G HA3 -0.018 3.942 3.960 0.000 0.000 0.685 124 G C -1.570 172.873 174.900 -0.763 0.000 1.216 124 G CA -1.332 43.414 45.100 -0.589 0.000 0.790 124 G HN 0.665 nan 8.290 nan 0.000 0.631 125 D N 1.173 121.312 120.400 -0.434 0.000 2.522 125 D HA 0.454 5.094 4.640 0.000 0.000 0.218 125 D C 0.327 176.579 176.300 -0.081 0.000 1.149 125 D CA 0.004 53.870 54.000 -0.223 0.000 0.981 125 D CB -0.380 40.370 40.800 -0.083 0.000 1.041 125 D HN 0.395 nan 8.370 nan 0.000 0.518 126 Y N 0.979 121.296 120.300 0.029 0.000 2.307 126 Y HA 0.397 4.947 4.550 0.000 0.000 0.324 126 Y C 0.836 176.754 175.900 0.031 0.000 1.238 126 Y CA -1.198 56.923 58.100 0.035 0.000 1.280 126 Y CB 1.304 39.790 38.460 0.043 0.000 1.248 126 Y HN 0.051 nan 8.280 nan 0.000 0.508 127 V N -0.260 119.786 119.914 0.220 0.000 2.914 127 V HA 0.743 4.863 4.120 0.000 0.000 0.314 127 V C -1.076 175.083 176.094 0.109 0.000 1.084 127 V CA -0.985 61.391 62.300 0.127 0.000 0.963 127 V CB 1.702 33.577 31.823 0.087 0.000 1.025 127 V HN 0.455 nan 8.190 nan 0.000 0.432 128 V N 2.876 122.841 119.914 0.085 0.000 2.409 128 V HA 0.722 4.842 4.120 0.000 0.000 0.290 128 V C 0.165 176.296 176.094 0.060 0.000 1.017 128 V CA 0.364 62.708 62.300 0.074 0.000 0.841 128 V CB 1.611 33.486 31.823 0.086 0.000 1.003 128 V HN 1.280 nan 8.190 nan 0.000 0.426 129 T N 2.286 116.883 114.554 0.072 0.000 2.893 129 T HA 0.635 4.985 4.350 0.000 0.000 0.291 129 T C -0.463 174.287 174.700 0.083 0.000 1.028 129 T CA -0.857 61.281 62.100 0.062 0.000 0.995 129 T CB 2.062 70.961 68.868 0.053 0.000 1.051 129 T HN 0.603 nan 8.240 nan 0.000 0.470 130 R N 1.280 121.812 120.500 0.054 0.000 2.490 130 R HA 0.218 4.558 4.340 0.000 0.000 0.278 130 R C -0.888 175.463 176.300 0.085 0.000 1.069 130 R CA -0.436 55.695 56.100 0.051 0.000 1.080 130 R CB 0.475 30.785 30.300 0.017 0.000 1.030 130 R HN 0.721 nan 8.270 nan 0.000 0.491 131 D N 4.550 125.017 120.400 0.112 0.000 2.467 131 D HA 0.078 4.718 4.640 0.000 0.000 0.220 131 D C 0.860 177.202 176.300 0.070 0.000 1.103 131 D CA -0.187 53.891 54.000 0.129 0.000 0.886 131 D CB 1.371 42.329 40.800 0.263 0.000 1.025 131 D HN 0.454 nan 8.370 nan 0.000 0.514 132 V N 0.836 120.777 119.914 0.044 0.000 3.646 132 V HA 0.091 4.211 4.120 0.000 0.000 0.277 132 V C 1.103 177.211 176.094 0.024 0.000 1.274 132 V CA 0.297 62.613 62.300 0.027 0.000 1.164 132 V CB 0.277 32.109 31.823 0.014 0.000 0.926 132 V HN 0.233 nan 8.190 nan 0.000 0.442 133 D N 0.952 121.370 120.400 0.030 0.000 2.463 133 D HA 0.219 4.859 4.640 0.000 0.000 0.237 133 D C 2.107 178.426 176.300 0.032 0.000 1.013 133 D CA 1.181 55.195 54.000 0.023 0.000 0.910 133 D CB 0.477 41.285 40.800 0.013 0.000 1.080 133 D HN 0.304 nan 8.370 nan 0.000 0.498 134 A N 0.793 123.644 122.820 0.053 0.000 1.940 134 A HA -0.182 4.138 4.320 0.000 0.000 0.219 134 A C 2.040 179.652 177.584 0.046 0.000 1.176 134 A CA 1.695 53.771 52.037 0.065 0.000 0.631 134 A CB -0.647 18.426 19.000 0.122 0.000 0.814 134 A HN 0.318 nan 8.150 nan 0.000 0.446 135 E N -0.130 120.095 120.200 0.041 0.000 2.077 135 E HA -0.218 4.132 4.350 0.000 0.000 0.193 135 E C 1.589 178.203 176.600 0.023 0.000 0.989 135 E CA 1.450 57.867 56.400 0.029 0.000 0.800 135 E CB -0.195 29.520 29.700 0.026 0.000 0.746 135 E HN 0.946 nan 8.360 nan 0.000 0.452 136 D N -0.230 120.183 120.400 0.022 0.000 2.289 136 D HA -0.089 4.551 4.640 0.000 0.000 0.207 136 D C 1.813 178.123 176.300 0.016 0.000 0.966 136 D CA 0.312 54.322 54.000 0.017 0.000 0.868 136 D CB -0.065 40.743 40.800 0.014 0.000 0.943 136 D HN 0.118 nan 8.370 nan 0.000 0.514 137 L N 0.228 121.463 121.223 0.019 0.000 2.004 137 L HA 0.039 4.379 4.340 0.000 0.000 0.205 137 L C 0.594 177.475 176.870 0.018 0.000 1.089 137 L CA 0.509 55.359 54.840 0.018 0.000 0.756 137 L CB -0.356 41.716 42.059 0.022 0.000 0.900 137 L HN -0.011 nan 8.230 nan 0.000 0.440 138 N N 1.333 120.047 118.700 0.023 0.000 2.447 138 N HA 0.017 4.757 4.740 0.000 0.000 0.263 138 N C -0.163 175.358 175.510 0.018 0.000 1.226 138 N CA 0.429 53.491 53.050 0.021 0.000 0.906 138 N CB 0.927 39.428 38.487 0.024 0.000 1.060 138 N HN 0.241 nan 8.380 nan 0.000 0.468 139 A N 2.976 125.804 122.820 0.015 0.000 3.030 139 A HA 0.196 4.516 4.320 0.000 0.000 0.273 139 A C 0.782 178.375 177.584 0.014 0.000 1.841 139 A CA -0.607 51.438 52.037 0.014 0.000 1.479 139 A CB -0.926 18.081 19.000 0.012 0.000 1.048 139 A HN 0.485 nan 8.150 nan 0.000 0.612 140 V N -0.477 119.447 119.914 0.016 0.000 2.834 140 V HA 0.490 4.610 4.120 0.000 0.000 0.301 140 V C -2.214 173.891 176.094 0.018 0.000 1.066 140 V CA -2.252 60.058 62.300 0.016 0.000 1.052 140 V CB 0.048 31.881 31.823 0.017 0.000 1.021 140 V HN 0.510 nan 8.190 nan 0.000 0.480 141 P HA 0.191 nan 4.420 nan 0.000 0.268 141 P C 0.559 177.873 177.300 0.024 0.000 1.208 141 P CA -0.262 62.851 63.100 0.020 0.000 0.777 141 P CB 0.437 32.149 31.700 0.021 0.000 0.875 142 R N 1.715 122.229 120.500 0.024 0.000 2.096 142 R HA -0.175 4.165 4.340 0.000 0.000 0.240 142 R C 1.422 177.740 176.300 0.030 0.000 1.139 142 R CA 1.893 58.008 56.100 0.025 0.000 0.952 142 R CB -0.759 29.555 30.300 0.023 0.000 0.854 142 R HN 0.438 nan 8.270 nan 0.000 0.436 143 Q N 0.126 119.947 119.800 0.034 0.000 2.291 143 Q HA 0.106 4.446 4.340 0.000 0.000 0.211 143 Q C -0.409 175.635 176.000 0.075 0.000 0.925 143 Q CA 0.377 56.206 55.803 0.044 0.000 0.949 143 Q CB 0.286 29.047 28.738 0.037 0.000 1.015 143 Q HN 0.151 nan 8.270 nan 0.000 0.477 144 T N 1.927 116.518 114.554 0.062 0.000 2.749 144 T HA 0.439 4.789 4.350 0.000 0.000 0.287 144 T C -0.025 174.709 174.700 0.056 0.000 0.970 144 T CA -0.382 61.762 62.100 0.072 0.000 0.980 144 T CB 0.924 69.818 68.868 0.044 0.000 0.924 144 T HN -0.026 nan 8.240 nan 0.000 0.456 145 I N 4.688 125.301 120.570 0.073 0.000 2.378 145 I HA 0.487 4.657 4.170 0.000 0.000 0.291 145 I C 0.223 176.337 176.117 -0.005 0.000 0.992 145 I CA -0.910 60.408 61.300 0.030 0.000 1.154 145 I CB 1.061 39.070 38.000 0.015 0.000 1.315 145 I HN 0.559 nan 8.210 nan 0.000 0.448 151 V N -0.418 119.618 119.914 0.203 0.000 3.003 151 V HA 0.348 4.468 4.120 0.000 0.000 0.305 151 V C 1.622 177.791 176.094 0.125 0.000 1.078 151 V CA -0.379 62.060 62.300 0.233 0.000 1.083 151 V CB 1.006 32.944 31.823 0.192 0.000 1.039 151 V HN 0.686 nan 8.190 nan 0.000 0.481 152 R N 1.084 121.640 120.500 0.094 0.000 2.107 152 R HA 0.016 4.356 4.340 0.000 0.000 0.223 152 R C 1.120 177.444 176.300 0.040 0.000 1.138 152 R CA 1.830 57.964 56.100 0.057 0.000 0.900 152 R CB -0.346 29.976 30.300 0.037 0.000 0.814 152 R HN 0.833 nan 8.270 nan 0.000 0.437 153 S N -0.479 115.240 115.700 0.031 0.000 2.542 153 S HA 0.411 4.881 4.470 0.000 0.000 0.293 153 S C -1.361 173.251 174.600 0.019 0.000 1.089 153 S CA -0.618 57.595 58.200 0.021 0.000 0.961 153 S CB 1.774 64.982 63.200 0.014 0.000 1.062 153 S HN 0.365 nan 8.310 nan 0.000 0.483 154 S N 2.109 117.817 115.700 0.014 0.000 2.592 154 S HA 0.856 5.326 4.470 0.000 0.000 0.275 154 S C -0.629 173.975 174.600 0.007 0.000 1.169 154 S CA -0.229 57.978 58.200 0.011 0.000 0.958 154 S CB 0.897 64.104 63.200 0.013 0.000 1.095 154 S HN 1.421 nan 8.310 nan 0.000 0.471 155 A N 1.716 124.540 122.820 0.006 0.000 2.534 155 A HA 0.987 5.307 4.320 0.000 0.000 0.300 155 A C -0.242 177.344 177.584 0.003 0.000 1.223 155 A CA -0.311 51.728 52.037 0.003 0.000 0.666 155 A CB 1.048 20.050 19.000 0.003 0.000 1.316 155 A HN 1.672 nan 8.150 nan 0.000 0.468 156 T N 0.000 114.555 114.554 0.002 0.000 3.816 156 T HA 0.000 4.350 4.350 0.000 0.000 0.228 156 T CA 0.000 62.101 62.100 0.001 0.000 1.349 156 T CB 0.000 68.869 68.868 0.001 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658