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 3ggn_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETVVRDAVTI GKPAEQLYAV WRDLPGLPLL MTHLRSVEVL DDKRSRWTVE DATA SEQUENCE APAPLGTVSW EAELTADEPG KRIAWRSLPG ARIENSGEVL FRPAPGARGT DATA SEQUENCE EVVVRLTYRP PXXXXXXXXX XXXXXXPSQQ LRDDLMRFKR EQELGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.575 176.600 -0.041 0.000 1.382 2 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 3 T N 1.598 116.123 114.554 -0.047 0.000 3.089 3 T HA 0.505 4.895 4.350 0.067 0.000 0.340 3 T C -0.506 174.166 174.700 -0.046 0.000 1.008 3 T CA -0.411 61.664 62.100 -0.042 0.000 1.096 3 T CB 0.782 69.628 68.868 -0.037 0.000 1.024 3 T HN 0.689 nan 8.240 nan 0.000 0.477 4 V N 3.469 123.356 119.914 -0.045 0.000 2.472 4 V HA 0.727 4.887 4.120 0.067 0.000 0.290 4 V C -0.136 175.933 176.094 -0.041 0.000 1.037 4 V CA -0.647 61.623 62.300 -0.049 0.000 0.908 4 V CB 1.789 33.581 31.823 -0.051 0.000 0.985 4 V HN 0.639 nan 8.190 nan 0.000 0.454 5 V N 3.910 123.799 119.914 -0.041 0.000 2.686 5 V HA 0.936 5.096 4.120 0.067 0.000 0.306 5 V C 0.048 176.125 176.094 -0.028 0.000 1.065 5 V CA -0.566 61.716 62.300 -0.030 0.000 0.894 5 V CB 1.844 33.650 31.823 -0.029 0.000 1.004 5 V HN 1.056 nan 8.190 nan 0.000 0.424 6 R N 1.510 121.996 120.500 -0.023 0.000 2.564 6 R HA 0.854 5.234 4.340 0.067 0.000 0.284 6 R C -1.505 174.787 176.300 -0.013 0.000 1.031 6 R CA -0.642 55.441 56.100 -0.028 0.000 0.904 6 R CB 1.697 31.971 30.300 -0.043 0.000 1.199 6 R HN 0.810 nan 8.270 nan 0.000 0.443 7 D N -0.399 119.996 120.400 -0.008 0.000 2.599 7 D HA 0.841 5.521 4.640 0.067 0.000 0.252 7 D C -1.418 174.880 176.300 -0.002 0.000 1.232 7 D CA 0.388 54.393 54.000 0.009 0.000 0.819 7 D CB 2.471 43.295 40.800 0.040 0.000 1.401 7 D HN 0.981 nan 8.370 nan 0.000 0.429 8 A N 0.344 123.172 122.820 0.013 0.000 2.572 8 A HA 0.705 5.065 4.320 0.067 0.000 0.295 8 A C -1.719 175.892 177.584 0.045 0.000 1.072 8 A CA -0.596 51.445 52.037 0.008 0.000 0.691 8 A CB 1.797 20.789 19.000 -0.013 0.000 1.291 8 A HN 0.368 nan 8.150 nan 0.000 0.404 9 V N 0.835 120.789 119.914 0.068 0.000 2.932 9 V HA 0.714 4.874 4.120 0.067 0.000 0.307 9 V C -0.670 175.477 176.094 0.089 0.000 1.147 9 V CA -0.191 62.164 62.300 0.092 0.000 0.951 9 V CB 2.531 34.443 31.823 0.149 0.000 1.031 9 V HN 1.067 nan 8.190 nan 0.000 0.426 10 T N 7.520 122.115 114.554 0.069 0.000 2.799 10 T HA 0.672 5.062 4.350 0.067 0.000 0.286 10 T C -0.391 174.343 174.700 0.058 0.000 0.973 10 T CA -0.027 62.110 62.100 0.061 0.000 1.035 10 T CB 0.721 69.615 68.868 0.042 0.000 0.932 10 T HN 0.492 nan 8.240 nan 0.000 0.469 11 I N 1.584 122.191 120.570 0.061 0.000 2.498 11 I HA 0.401 4.611 4.170 0.067 0.000 0.290 11 I C 1.072 177.203 176.117 0.023 0.000 1.032 11 I CA -1.127 60.189 61.300 0.027 0.000 1.073 11 I CB 1.986 39.988 38.000 0.003 0.000 1.251 11 I HN 0.787 nan 8.210 nan 0.000 0.426 12 G N 5.773 114.575 108.800 0.004 0.000 3.263 12 G HA2 0.150 4.150 3.960 0.067 0.000 0.246 12 G HA3 0.150 4.150 3.960 0.067 0.000 0.246 12 G C 0.148 175.050 174.900 0.003 0.000 0.982 12 G CA 0.041 45.145 45.100 0.006 0.000 1.897 12 G HN 0.340 nan 8.290 nan 0.000 0.624 13 K N -0.152 120.255 120.400 0.012 0.000 2.482 13 K HA 0.421 4.781 4.320 0.067 0.000 0.257 13 K C -2.913 173.708 176.600 0.034 0.000 0.969 13 K CA -2.146 54.149 56.287 0.012 0.000 0.842 13 K CB 2.286 34.783 32.500 -0.006 0.000 1.359 13 K HN -0.171 nan 8.250 nan 0.000 0.441 14 P HA 0.050 nan 4.420 nan 0.000 0.269 14 P C 0.209 177.531 177.300 0.037 0.000 1.209 14 P CA 0.178 63.295 63.100 0.029 0.000 0.776 14 P CB 0.631 32.340 31.700 0.016 0.000 0.876 15 A N 3.270 126.113 122.820 0.039 0.000 1.883 15 A HA -0.237 4.123 4.320 0.067 0.000 0.217 15 A C 1.946 179.480 177.584 -0.083 0.000 1.186 15 A CA 1.528 53.580 52.037 0.026 0.000 0.624 15 A CB -1.100 17.936 19.000 0.060 0.000 0.822 15 A HN 0.535 nan 8.150 nan 0.000 0.444 16 E N -0.495 119.671 120.200 -0.056 0.000 2.070 16 E HA -0.288 4.102 4.350 0.067 0.000 0.197 16 E C 2.166 178.779 176.600 0.023 0.000 1.004 16 E CA 1.667 58.039 56.400 -0.045 0.000 0.805 16 E CB -0.465 29.218 29.700 -0.029 0.000 0.744 16 E HN 0.857 nan 8.360 nan 0.000 0.451 17 Q N 0.409 120.223 119.800 0.022 0.000 2.061 17 Q HA -0.154 4.226 4.340 0.067 0.000 0.204 17 Q C 2.478 178.527 176.000 0.083 0.000 0.984 17 Q CA 1.204 57.037 55.803 0.050 0.000 0.846 17 Q CB -0.084 28.678 28.738 0.040 0.000 0.902 17 Q HN 0.252 nan 8.270 nan 0.000 0.421 18 L N -0.343 120.928 121.223 0.080 0.000 2.046 18 L HA -0.186 4.194 4.340 0.067 0.000 0.208 18 L C 2.504 179.412 176.870 0.063 0.000 1.077 18 L CA 1.406 56.397 54.840 0.252 0.000 0.747 18 L CB -0.737 41.534 42.059 0.352 0.000 0.896 18 L HN 0.369 nan 8.230 nan 0.000 0.432 19 Y N 1.074 120.956 120.300 -0.696 0.000 2.224 19 Y HA -0.279 4.279 4.550 0.014 0.000 0.289 19 Y C 2.484 178.311 175.900 -0.122 0.000 1.146 19 Y CA 1.274 58.848 58.100 -0.877 0.000 1.182 19 Y CB -0.241 37.738 38.460 -0.801 0.000 0.983 19 Y HN 0.088 nan 8.280 nan 0.000 0.524 20 A N -0.173 122.641 122.820 -0.009 0.000 1.908 20 A HA -0.180 4.180 4.320 0.067 0.000 0.218 20 A C 2.297 179.847 177.584 -0.056 0.000 1.181 20 A CA 2.204 54.229 52.037 -0.021 0.000 0.627 20 A CB -1.343 17.702 19.000 0.075 0.000 0.818 20 A HN 0.381 nan 8.150 nan 0.000 0.445 21 V N -2.286 117.657 119.914 0.048 0.000 2.270 21 V HA -0.269 3.891 4.120 0.067 0.000 0.245 21 V C 2.272 178.298 176.094 -0.113 0.000 1.043 21 V CA 1.839 64.144 62.300 0.007 0.000 1.014 21 V CB -1.175 30.736 31.823 0.147 0.000 0.645 21 V HN 0.789 nan 8.190 nan 0.000 0.447 22 W N 0.223 121.454 121.300 -0.115 0.000 2.350 22 W HA -0.153 4.540 4.660 0.054 0.000 0.289 22 W C 2.715 179.113 176.519 -0.202 0.000 1.215 22 W CA 1.571 58.846 57.345 -0.116 0.000 1.236 22 W CB -0.452 29.081 29.460 0.121 0.000 1.130 22 W HN 0.069 nan 8.180 nan 0.000 0.541 23 R N 1.193 121.600 120.500 -0.156 0.000 2.189 23 R HA -0.122 4.258 4.340 0.067 0.000 0.223 23 R C 0.151 176.356 176.300 -0.158 0.000 1.092 23 R CA 1.218 57.167 56.100 -0.251 0.000 0.989 23 R CB -0.909 29.062 30.300 -0.549 0.000 0.876 23 R HN -0.061 nan 8.270 nan 0.000 0.457 24 D N 0.367 120.669 120.400 -0.163 0.000 2.498 24 D HA -0.010 4.671 4.640 0.067 0.000 0.229 24 D C 1.074 177.242 176.300 -0.220 0.000 1.188 24 D CA 0.056 53.959 54.000 -0.161 0.000 1.028 24 D CB -0.009 40.702 40.800 -0.148 0.000 1.087 24 D HN 0.190 nan 8.370 nan 0.000 0.510 25 L N 3.489 124.579 121.223 -0.222 0.000 2.013 25 L HA -0.131 4.249 4.340 0.067 0.000 0.212 25 L C -0.442 176.188 176.870 -0.400 0.000 1.073 25 L CA 1.243 55.886 54.840 -0.329 0.000 0.753 25 L CB -1.695 40.185 42.059 -0.298 0.000 0.890 25 L HN 0.368 nan 8.230 nan 0.000 0.432 26 P HA -0.128 nan 4.420 nan 0.000 0.221 26 P C 1.301 178.421 177.300 -0.300 0.000 1.145 26 P CA 1.572 64.487 63.100 -0.307 0.000 0.795 26 P CB -0.131 31.436 31.700 -0.221 0.000 0.775 27 G N -1.319 107.308 108.800 -0.288 0.000 2.985 27 G HA2 -0.045 3.955 3.960 0.067 0.000 0.209 27 G HA3 -0.045 3.955 3.960 0.067 0.000 0.209 27 G C 1.267 175.952 174.900 -0.358 0.000 1.165 27 G CA -0.139 44.795 45.100 -0.278 0.000 0.776 27 G HN 0.215 nan 8.290 nan 0.000 0.541 28 L N 0.561 121.523 121.223 -0.435 0.000 2.079 28 L HA -0.067 4.314 4.340 0.067 0.000 0.210 28 L C -0.108 176.498 176.870 -0.440 0.000 1.081 28 L CA 1.146 55.679 54.840 -0.511 0.000 0.752 28 L CB -0.883 40.819 42.059 -0.594 0.000 0.896 28 L HN 0.127 nan 8.230 nan 0.000 0.433 29 P HA -0.169 nan 4.420 nan 0.000 0.223 29 P C 1.644 178.806 177.300 -0.230 0.000 1.144 29 P CA 1.257 64.178 63.100 -0.299 0.000 0.783 29 P CB 0.097 31.636 31.700 -0.269 0.000 0.771 30 L N -2.246 118.830 121.223 -0.245 0.000 2.209 30 L HA -0.042 4.338 4.340 0.067 0.000 0.207 30 L C 2.231 178.976 176.870 -0.209 0.000 1.094 30 L CA 0.902 55.629 54.840 -0.188 0.000 0.790 30 L CB -0.564 41.390 42.059 -0.175 0.000 0.932 30 L HN -0.027 nan 8.230 nan 0.000 0.447 31 L N -1.068 119.943 121.223 -0.353 0.000 2.102 31 L HA 0.002 4.382 4.340 0.067 0.000 0.202 31 L C 0.886 177.610 176.870 -0.243 0.000 1.076 31 L CA 0.769 55.331 54.840 -0.464 0.000 0.761 31 L CB -0.038 41.386 42.059 -1.058 0.000 0.921 31 L HN 0.200 nan 8.230 nan 0.000 0.444 32 M N 0.436 119.912 119.600 -0.207 0.000 2.103 32 M HA 0.159 4.679 4.480 0.067 0.000 0.350 32 M C 1.044 177.307 176.300 -0.061 0.000 1.100 32 M CA -0.213 55.089 55.300 0.004 0.000 1.042 32 M CB 1.195 33.821 32.600 0.043 0.000 1.368 32 M HN 0.087 nan 8.290 nan 0.000 0.404 33 T N -2.779 111.820 114.554 0.074 0.000 3.007 33 T HA -0.152 4.238 4.350 0.067 0.000 0.270 33 T C 1.530 176.276 174.700 0.077 0.000 1.107 33 T CA 1.278 63.404 62.100 0.043 0.000 1.118 33 T CB -0.553 68.353 68.868 0.064 0.000 0.889 33 T HN 0.684 nan 8.240 nan 0.000 0.506 34 H N 0.803 119.908 119.070 0.058 0.000 2.524 34 H HA 0.280 4.877 4.556 0.067 0.000 0.282 34 H C 0.747 176.132 175.328 0.095 0.000 1.016 34 H CA -0.110 55.989 56.048 0.085 0.000 1.270 34 H CB -0.663 29.171 29.762 0.120 0.000 1.394 34 H HN 0.367 nan 8.280 nan 0.000 0.568 35 L N 1.443 122.472 121.223 -0.325 0.000 2.350 35 L HA 0.282 4.662 4.340 0.067 0.000 0.275 35 L C 1.909 178.682 176.870 -0.161 0.000 1.099 35 L CA -0.352 54.347 54.840 -0.234 0.000 0.808 35 L CB 1.989 43.838 42.059 -0.351 0.000 1.149 35 L HN 0.102 nan 8.230 nan 0.000 0.442 36 R N 1.261 121.683 120.500 -0.129 0.000 2.087 36 R HA 0.088 4.468 4.340 0.067 0.000 0.216 36 R C 0.151 176.342 176.300 -0.182 0.000 1.114 36 R CA 0.864 56.892 56.100 -0.120 0.000 1.002 36 R CB 0.535 30.790 30.300 -0.075 0.000 0.903 36 R HN 0.803 nan 8.270 nan 0.000 0.445 37 S N -0.968 114.586 115.700 -0.242 0.000 2.547 37 S HA 0.518 5.028 4.470 0.067 0.000 0.270 37 S C -1.167 173.159 174.600 -0.458 0.000 1.150 37 S CA -0.958 57.060 58.200 -0.303 0.000 0.850 37 S CB 2.498 65.562 63.200 -0.227 0.000 1.118 37 S HN -0.090 nan 8.310 nan 0.000 0.461 38 V N 1.605 121.202 119.914 -0.527 0.000 2.569 38 V HA 0.600 4.760 4.120 0.067 0.000 0.301 38 V C -0.608 175.198 176.094 -0.479 0.000 1.044 38 V CA -0.388 61.464 62.300 -0.747 0.000 0.874 38 V CB 1.477 32.663 31.823 -1.061 0.000 1.002 38 V HN 0.992 nan 8.190 nan 0.000 0.424 39 E N 3.430 123.403 120.200 -0.379 0.000 2.187 39 E HA 0.589 4.979 4.350 0.067 0.000 0.268 39 E C -1.291 175.209 176.600 -0.168 0.000 0.896 39 E CA -0.567 55.695 56.400 -0.231 0.000 0.766 39 E CB 2.357 31.956 29.700 -0.169 0.000 1.142 39 E HN 0.473 nan 8.360 nan 0.000 0.408 40 V N 6.153 125.989 119.914 -0.131 0.000 2.614 40 V HA 0.070 4.230 4.120 0.067 0.000 0.291 40 V C 1.134 177.202 176.094 -0.043 0.000 1.049 40 V CA 0.199 62.454 62.300 -0.075 0.000 1.038 40 V CB 1.130 32.913 31.823 -0.067 0.000 0.980 40 V HN 0.779 nan 8.190 nan 0.000 0.481 41 L N 2.862 124.078 121.223 -0.011 0.000 2.642 41 L HA 0.363 4.744 4.340 0.067 0.000 0.233 41 L C 0.143 177.018 176.870 0.008 0.000 1.077 41 L CA 0.202 55.042 54.840 -0.000 0.000 0.879 41 L CB 0.345 42.413 42.059 0.016 0.000 1.151 41 L HN 0.973 nan 8.230 nan 0.000 0.495 42 D N -4.494 115.915 120.400 0.015 0.000 2.890 42 D HA -0.025 4.655 4.640 0.067 0.000 0.306 42 D C -0.211 176.108 176.300 0.030 0.000 1.280 42 D CA -0.560 53.453 54.000 0.020 0.000 0.742 42 D CB 0.125 40.940 40.800 0.026 0.000 1.266 42 D HN -0.317 nan 8.370 nan 0.000 0.433 43 D N -0.462 119.958 120.400 0.033 0.000 2.191 43 D HA -0.209 4.471 4.640 0.067 0.000 0.195 43 D C 1.310 177.648 176.300 0.063 0.000 1.003 43 D CA 1.876 55.902 54.000 0.044 0.000 0.867 43 D CB 0.098 40.925 40.800 0.044 0.000 0.926 43 D HN 0.481 nan 8.370 nan 0.000 0.450 44 K N -0.805 119.636 120.400 0.068 0.000 2.399 44 K HA 0.116 4.476 4.320 0.067 0.000 0.196 44 K C 0.403 177.067 176.600 0.106 0.000 1.103 44 K CA -0.099 56.242 56.287 0.090 0.000 0.986 44 K CB 0.796 33.346 32.500 0.083 0.000 0.952 44 K HN -0.084 nan 8.250 nan 0.000 0.541 45 R N 0.453 121.006 120.500 0.088 0.000 2.668 45 R HA 0.365 4.745 4.340 0.067 0.000 0.279 45 R C -0.876 175.482 176.300 0.098 0.000 0.976 45 R CA -0.575 55.587 56.100 0.102 0.000 0.978 45 R CB 1.955 32.303 30.300 0.080 0.000 1.133 45 R HN 0.116 nan 8.270 nan 0.000 0.484 46 S N 0.720 116.507 115.700 0.144 0.000 2.570 46 S HA 0.477 4.987 4.470 0.067 0.000 0.270 46 S C -1.209 173.495 174.600 0.173 0.000 1.149 46 S CA -1.163 57.109 58.200 0.121 0.000 0.837 46 S CB 2.150 65.427 63.200 0.129 0.000 1.124 46 S HN 0.628 nan 8.310 nan 0.000 0.465 47 R N 0.424 120.947 120.500 0.038 0.000 2.295 47 R HA 0.621 5.001 4.340 0.067 0.000 0.324 47 R C -1.831 174.384 176.300 -0.143 0.000 0.968 47 R CA -0.317 55.774 56.100 -0.015 0.000 0.837 47 R CB 0.599 30.857 30.300 -0.071 0.000 1.133 47 R HN 0.713 nan 8.270 nan 0.000 0.450 48 W N 2.290 123.172 121.300 -0.696 0.000 2.578 48 W HA 0.535 5.232 4.660 0.062 0.000 0.346 48 W C -0.472 175.468 176.519 -0.965 0.000 1.075 48 W CA -0.355 56.437 57.345 -0.922 0.000 1.233 48 W CB 2.242 30.907 29.460 -1.325 0.000 1.358 48 W HN 0.400 nan 8.180 nan 0.000 0.574 49 T N 1.727 116.004 114.554 -0.461 0.000 2.993 49 T HA 0.588 4.978 4.350 0.067 0.000 0.312 49 T C -0.883 173.757 174.700 -0.101 0.000 1.115 49 T CA -0.725 61.221 62.100 -0.257 0.000 1.027 49 T CB 1.410 70.177 68.868 -0.168 0.000 1.116 49 T HN 0.367 nan 8.240 nan 0.000 0.464 50 V N -0.670 119.281 119.914 0.062 0.000 3.040 50 V HA 0.734 4.894 4.120 0.067 0.000 0.312 50 V C -0.660 175.497 176.094 0.105 0.000 1.115 50 V CA -1.183 61.194 62.300 0.127 0.000 0.998 50 V CB 2.136 34.130 31.823 0.285 0.000 1.042 50 V HN 0.712 nan 8.190 nan 0.000 0.433 51 E N 2.076 122.327 120.200 0.085 0.000 2.166 51 E HA 0.526 4.916 4.350 0.067 0.000 0.279 51 E C 0.216 176.864 176.600 0.080 0.000 1.095 51 E CA 0.247 56.686 56.400 0.066 0.000 0.888 51 E CB 1.322 31.050 29.700 0.047 0.000 1.041 51 E HN 1.015 nan 8.360 nan 0.000 0.414 52 A N 4.516 127.380 122.820 0.074 0.000 2.302 52 A HA 0.626 4.986 4.320 0.067 0.000 0.285 52 A C -1.599 176.015 177.584 0.051 0.000 1.105 52 A CA -0.932 51.148 52.037 0.071 0.000 0.816 52 A CB -0.038 19.006 19.000 0.073 0.000 1.067 52 A HN 0.547 nan 8.150 nan 0.000 0.489 53 P HA 0.326 nan 4.420 nan 0.000 0.269 53 P C 1.186 178.504 177.300 0.030 0.000 1.211 53 P CA 0.770 63.891 63.100 0.035 0.000 0.781 53 P CB 0.294 32.013 31.700 0.032 0.000 0.877 54 A N 3.476 126.310 122.820 0.024 0.000 1.985 54 A HA -0.104 4.256 4.320 0.067 0.000 0.223 54 A C 1.236 178.831 177.584 0.020 0.000 1.189 54 A CA 3.159 55.208 52.037 0.020 0.000 0.658 54 A CB -2.149 16.860 19.000 0.016 0.000 0.820 54 A HN 0.657 nan 8.150 nan 0.000 0.464 55 P HA -0.031 nan 4.420 nan 0.000 0.214 55 P C 1.680 178.993 177.300 0.022 0.000 1.163 55 P CA 1.751 64.862 63.100 0.019 0.000 0.889 55 P CB -0.165 31.546 31.700 0.019 0.000 0.790 56 L N -3.502 117.738 121.223 0.027 0.000 2.452 56 L HA 0.525 4.905 4.340 0.067 0.000 0.194 56 L C 2.322 179.210 176.870 0.030 0.000 1.251 56 L CA 1.245 56.104 54.840 0.031 0.000 2.559 56 L CB -0.472 41.612 42.059 0.041 0.000 2.362 56 L HN 0.385 nan 8.230 nan 0.000 1.086 57 G N -1.742 107.080 108.800 0.036 0.000 4.003 57 G HA2 -0.027 3.973 3.960 0.067 0.000 0.204 57 G HA3 -0.027 3.973 3.960 0.067 0.000 0.204 57 G C -0.106 174.816 174.900 0.036 0.000 1.077 57 G CA 0.290 45.408 45.100 0.030 0.000 0.872 57 G HN 0.409 nan 8.290 nan 0.000 0.350 58 T N 0.258 114.838 114.554 0.044 0.000 3.435 58 T HA 0.562 4.952 4.350 0.067 0.000 0.344 58 T C -1.302 173.443 174.700 0.076 0.000 1.211 58 T CA -0.408 61.722 62.100 0.051 0.000 1.104 58 T CB 2.524 71.407 68.868 0.025 0.000 1.196 58 T HN 0.725 nan 8.240 nan 0.000 0.471 59 V N 2.997 122.983 119.914 0.120 0.000 2.448 59 V HA 0.860 5.020 4.120 0.067 0.000 0.295 59 V C 0.098 176.331 176.094 0.232 0.000 1.025 59 V CA -0.607 61.803 62.300 0.183 0.000 0.859 59 V CB 1.726 33.686 31.823 0.228 0.000 0.988 59 V HN 1.151 nan 8.190 nan 0.000 0.431 60 S N 3.973 119.797 115.700 0.206 0.000 2.599 60 S HA 0.937 5.447 4.470 0.067 0.000 0.287 60 S C -1.296 173.474 174.600 0.284 0.000 1.105 60 S CA -0.720 57.538 58.200 0.096 0.000 0.899 60 S CB 2.418 65.594 63.200 -0.038 0.000 1.100 60 S HN 1.092 nan 8.310 nan 0.000 0.482 61 W N 0.057 121.419 121.300 0.103 0.000 3.025 61 W HA 0.753 5.453 4.660 0.067 0.000 0.343 61 W C -1.325 175.254 176.519 0.099 0.000 1.246 61 W CA -0.787 56.602 57.345 0.073 0.000 1.178 61 W CB 0.556 30.040 29.460 0.039 0.000 1.463 61 W HN 0.823 nan 8.180 nan 0.000 0.578 62 E N 1.223 121.580 120.200 0.261 0.000 2.231 62 E HA 0.669 5.060 4.350 0.067 0.000 0.277 62 E C -0.719 176.034 176.600 0.256 0.000 0.999 62 E CA -0.629 55.872 56.400 0.170 0.000 0.827 62 E CB 1.494 31.274 29.700 0.133 0.000 1.101 62 E HN 0.689 nan 8.360 nan 0.000 0.393 63 A N 3.433 126.357 122.820 0.174 0.000 2.532 63 A HA 0.604 4.964 4.320 0.067 0.000 0.290 63 A C -1.333 176.351 177.584 0.165 0.000 1.143 63 A CA -0.746 51.373 52.037 0.136 0.000 0.728 63 A CB 1.526 20.450 19.000 -0.127 0.000 1.317 63 A HN 0.735 nan 8.150 nan 0.000 0.414 64 E N 0.428 120.729 120.200 0.168 0.000 2.340 64 E HA 0.609 4.999 4.350 0.067 0.000 0.273 64 E C -1.654 175.080 176.600 0.223 0.000 0.891 64 E CA -0.785 55.719 56.400 0.173 0.000 0.757 64 E CB 1.384 31.158 29.700 0.123 0.000 1.231 64 E HN 0.515 nan 8.360 nan 0.000 0.439 65 L N 2.461 123.818 121.223 0.222 0.000 2.367 65 L HA 0.186 4.566 4.340 0.067 0.000 0.275 65 L C 0.638 177.617 176.870 0.182 0.000 1.129 65 L CA -0.017 54.976 54.840 0.255 0.000 0.839 65 L CB 0.842 43.037 42.059 0.226 0.000 1.133 65 L HN 0.806 nan 8.230 nan 0.000 0.453 66 T N 1.363 116.019 114.554 0.169 0.000 3.022 66 T HA 0.357 4.747 4.350 0.067 0.000 0.250 66 T C 0.238 174.995 174.700 0.096 0.000 1.060 66 T CA 0.253 62.415 62.100 0.102 0.000 1.013 66 T CB 0.479 69.381 68.868 0.057 0.000 0.982 66 T HN 0.658 nan 8.240 nan 0.000 0.508 67 A N 1.416 124.317 122.820 0.134 0.000 2.532 67 A HA 0.577 4.937 4.320 0.067 0.000 0.296 67 A C -2.043 175.654 177.584 0.187 0.000 1.058 67 A CA -0.711 51.402 52.037 0.128 0.000 0.729 67 A CB 1.327 20.382 19.000 0.092 0.000 1.285 67 A HN 0.049 nan 8.150 nan 0.000 0.396 68 D N 1.974 122.482 120.400 0.181 0.000 2.381 68 D HA 0.337 5.017 4.640 0.067 0.000 0.245 68 D C -0.974 175.442 176.300 0.193 0.000 1.297 68 D CA 0.132 54.281 54.000 0.247 0.000 0.931 68 D CB 0.665 41.609 40.800 0.240 0.000 1.334 68 D HN 0.457 nan 8.370 nan 0.000 0.535 69 E N 3.314 123.618 120.200 0.173 0.000 2.063 69 E HA 0.324 4.714 4.350 0.067 0.000 0.265 69 E C -2.275 174.246 176.600 -0.132 0.000 0.919 69 E CA -2.155 54.272 56.400 0.045 0.000 0.756 69 E CB 1.311 31.038 29.700 0.046 0.000 1.120 69 E HN 0.232 nan 8.360 nan 0.000 0.414 70 P HA -0.154 nan 4.420 nan 0.000 0.257 70 P C 0.790 177.572 177.300 -0.864 0.000 1.153 70 P CA 1.200 63.781 63.100 -0.865 0.000 0.762 70 P CB 0.363 31.844 31.700 -0.366 0.000 0.743 71 G N 2.805 110.711 108.800 -1.491 0.000 2.175 71 G HA2 -0.344 3.656 3.960 0.067 0.000 0.265 71 G HA3 -0.344 3.656 3.960 0.067 0.000 0.265 71 G C 0.871 175.690 174.900 -0.133 0.000 0.979 71 G CA 0.860 45.620 45.100 -0.567 0.000 0.663 71 G HN 0.559 nan 8.290 nan 0.000 0.533 72 K N -1.096 119.302 120.400 -0.003 0.000 2.494 72 K HA 0.237 4.597 4.320 0.067 0.000 0.201 72 K C 0.979 177.790 176.600 0.351 0.000 1.338 72 K CA 0.740 57.144 56.287 0.195 0.000 0.935 72 K CB 0.752 33.289 32.500 0.062 0.000 1.514 72 K HN 0.616 nan 8.250 nan 0.000 0.490 73 R N 0.214 120.924 120.500 0.350 0.000 2.664 73 R HA 0.507 4.887 4.340 0.067 0.000 0.266 73 R C -1.583 174.943 176.300 0.377 0.000 1.046 73 R CA -0.699 55.577 56.100 0.294 0.000 0.885 73 R CB 0.901 31.272 30.300 0.119 0.000 1.254 73 R HN -0.082 nan 8.270 nan 0.000 0.465 74 I N 1.261 122.027 120.570 0.328 0.000 2.534 74 I HA 0.731 4.941 4.170 0.067 0.000 0.288 74 I C -0.928 175.385 176.117 0.328 0.000 1.077 74 I CA -0.985 60.550 61.300 0.391 0.000 1.051 74 I CB 2.291 40.584 38.000 0.488 0.000 1.234 74 I HN 0.923 nan 8.210 nan 0.000 0.425 75 A N 5.770 128.770 122.820 0.300 0.000 2.435 75 A HA 0.926 5.286 4.320 0.067 0.000 0.304 75 A C -1.814 175.955 177.584 0.308 0.000 1.064 75 A CA -0.475 51.637 52.037 0.125 0.000 0.727 75 A CB 1.383 20.376 19.000 -0.013 0.000 1.284 75 A HN 0.834 nan 8.150 nan 0.000 0.415 76 W N 1.170 122.506 121.300 0.061 0.000 3.062 76 W HA 0.854 5.552 4.660 0.064 0.000 0.336 76 W C -0.681 175.809 176.519 -0.048 0.000 1.224 76 W CA -0.757 56.607 57.345 0.032 0.000 1.159 76 W CB 1.068 30.574 29.460 0.077 0.000 1.454 76 W HN 0.964 nan 8.180 nan 0.000 0.569 77 R N 0.939 121.528 120.500 0.148 0.000 2.629 77 R HA 0.605 4.986 4.340 0.067 0.000 0.266 77 R C -0.888 175.441 176.300 0.048 0.000 1.051 77 R CA -0.662 55.443 56.100 0.008 0.000 0.895 77 R CB 1.441 31.714 30.300 -0.045 0.000 1.246 77 R HN 0.722 nan 8.270 nan 0.000 0.459 78 S N 2.389 118.082 115.700 -0.011 0.000 2.572 78 S HA 0.244 4.754 4.470 0.067 0.000 0.279 78 S C 0.365 174.983 174.600 0.029 0.000 1.341 78 S CA -0.713 57.500 58.200 0.022 0.000 1.043 78 S CB 0.559 63.636 63.200 -0.206 0.000 0.887 78 S HN 0.391 nan 8.310 nan 0.000 0.516 79 L N 2.214 123.488 121.223 0.085 0.000 2.456 79 L HA 0.458 4.838 4.340 0.067 0.000 0.257 79 L C -2.071 174.817 176.870 0.031 0.000 1.162 79 L CA -1.909 52.967 54.840 0.060 0.000 0.808 79 L CB -0.558 41.550 42.059 0.083 0.000 1.136 79 L HN 0.517 nan 8.230 nan 0.000 0.466 80 P HA 0.237 nan 4.420 nan 0.000 0.268 80 P C 0.509 177.819 177.300 0.017 0.000 1.205 80 P CA 0.674 63.777 63.100 0.005 0.000 0.771 80 P CB 0.641 32.345 31.700 0.006 0.000 0.858 81 G N 1.372 110.176 108.800 0.006 0.000 2.195 81 G HA2 -0.181 3.819 3.960 0.067 0.000 0.246 81 G HA3 -0.181 3.819 3.960 0.067 0.000 0.246 81 G C 0.457 175.375 174.900 0.030 0.000 0.984 81 G CA -0.051 45.060 45.100 0.018 0.000 0.633 81 G HN 0.853 nan 8.290 nan 0.000 0.525 82 A N 0.427 123.263 122.820 0.027 0.000 2.540 82 A HA 0.544 4.904 4.320 0.067 0.000 0.239 82 A C 1.497 179.081 177.584 -0.000 0.000 1.061 82 A CA 1.149 53.218 52.037 0.054 0.000 0.758 82 A CB 0.057 19.047 19.000 -0.017 0.000 0.991 82 A HN 0.528 nan 8.150 nan 0.000 0.502 83 R N 0.732 121.278 120.500 0.077 0.000 2.139 83 R HA -0.104 4.276 4.340 0.067 0.000 0.243 83 R C -0.136 176.121 176.300 -0.071 0.000 1.145 83 R CA 0.977 57.103 56.100 0.043 0.000 0.976 83 R CB -0.175 30.205 30.300 0.133 0.000 0.866 83 R HN 0.628 nan 8.270 nan 0.000 0.449 84 I N 1.236 121.657 120.570 -0.249 0.000 2.478 84 I HA 0.179 4.389 4.170 0.067 0.000 0.287 84 I C -0.591 175.132 176.117 -0.658 0.000 1.042 84 I CA -0.887 60.132 61.300 -0.468 0.000 1.067 84 I CB 1.772 39.377 38.000 -0.660 0.000 1.233 84 I HN -0.019 nan 8.210 nan 0.000 0.431 85 E N 6.744 126.704 120.200 -0.400 0.000 2.290 85 E HA 0.301 4.691 4.350 0.067 0.000 0.277 85 E C -0.238 176.142 176.600 -0.367 0.000 1.035 85 E CA -0.124 56.073 56.400 -0.339 0.000 0.873 85 E CB 0.878 30.458 29.700 -0.199 0.000 1.029 85 E HN 0.604 nan 8.360 nan 0.000 0.419 86 N N 0.835 119.318 118.700 -0.360 0.000 2.745 86 N HA 0.260 5.040 4.740 0.067 0.000 0.256 86 N C -1.464 173.934 175.510 -0.186 0.000 1.268 86 N CA -0.707 52.191 53.050 -0.254 0.000 0.887 86 N CB 1.721 40.050 38.487 -0.262 0.000 1.575 86 N HN 0.407 nan 8.380 nan 0.000 0.496 87 S N -0.773 114.810 115.700 -0.196 0.000 2.638 87 S HA 0.945 5.456 4.470 0.067 0.000 0.274 87 S C -0.468 173.770 174.600 -0.603 0.000 1.157 87 S CA -0.410 57.571 58.200 -0.365 0.000 0.826 87 S CB 1.880 64.901 63.200 -0.298 0.000 1.139 87 S HN 1.129 nan 8.310 nan 0.000 0.474 88 G N -0.591 107.428 108.800 -1.302 0.000 2.673 88 G HA2 0.609 4.609 3.960 0.067 0.000 0.292 88 G HA3 0.609 4.609 3.960 0.067 0.000 0.292 88 G C -2.120 171.865 174.900 -1.524 0.000 1.450 88 G CA -0.612 43.530 45.100 -1.596 0.000 0.837 88 G HN 0.863 nan 8.290 nan 0.000 0.505 89 E N -0.070 119.599 120.200 -0.885 0.000 2.343 89 E HA 0.503 4.893 4.350 0.067 0.000 0.286 89 E C -1.742 174.681 176.600 -0.296 0.000 0.915 89 E CA -0.587 55.531 56.400 -0.471 0.000 0.784 89 E CB 2.603 32.113 29.700 -0.317 0.000 1.251 89 E HN 0.360 nan 8.360 nan 0.000 0.407 90 V N 5.445 125.233 119.914 -0.210 0.000 2.444 90 V HA 0.463 4.623 4.120 0.067 0.000 0.294 90 V C -0.175 175.591 176.094 -0.547 0.000 1.022 90 V CA -0.659 61.365 62.300 -0.459 0.000 0.850 90 V CB 1.382 32.798 31.823 -0.677 0.000 0.992 90 V HN 0.614 nan 8.190 nan 0.000 0.426 91 L N 4.273 125.133 121.223 -0.605 0.000 2.334 91 L HA 0.664 5.044 4.340 0.067 0.000 0.272 91 L C -1.174 175.258 176.870 -0.731 0.000 1.020 91 L CA -0.466 54.095 54.840 -0.465 0.000 0.812 91 L CB 1.874 43.798 42.059 -0.226 0.000 1.264 91 L HN 0.480 nan 8.230 nan 0.000 0.439 92 F N 1.327 121.270 119.950 -0.012 0.000 2.532 92 F HA 0.483 5.055 4.527 0.075 0.000 0.365 92 F C 0.068 175.875 175.800 0.011 0.000 1.112 92 F CA -0.581 57.427 58.000 0.013 0.000 1.082 92 F CB 0.923 39.962 39.000 0.065 0.000 1.319 92 F HN 0.277 nan 8.300 nan 0.000 0.457 93 R N 2.040 122.600 120.500 0.101 0.000 2.787 93 R HA 0.590 4.970 4.340 0.067 0.000 0.271 93 R C -2.857 173.485 176.300 0.069 0.000 0.993 93 R CA -2.228 53.911 56.100 0.065 0.000 0.993 93 R CB 0.985 31.294 30.300 0.016 0.000 1.155 93 R HN 0.151 nan 8.270 nan 0.000 0.486 94 P HA 0.043 nan 4.420 nan 0.000 0.271 94 P C -0.910 176.410 177.300 0.034 0.000 1.220 94 P CA 0.011 63.137 63.100 0.044 0.000 0.768 94 P CB 0.892 32.611 31.700 0.031 0.000 0.848 95 A N 6.269 129.111 122.820 0.037 0.000 2.454 95 A HA 0.283 4.644 4.320 0.067 0.000 0.260 95 A C -1.141 176.455 177.584 0.021 0.000 1.106 95 A CA -0.810 51.244 52.037 0.029 0.000 0.780 95 A CB -0.709 18.310 19.000 0.032 0.000 1.044 95 A HN 0.443 nan 8.150 nan 0.000 0.498 96 P HA -0.197 nan 4.420 nan 0.000 0.213 96 P C 1.842 179.149 177.300 0.012 0.000 1.176 96 P CA 2.030 65.137 63.100 0.012 0.000 0.919 96 P CB -0.040 31.665 31.700 0.009 0.000 0.791 97 G N -0.102 108.706 108.800 0.012 0.000 2.875 97 G HA2 -0.076 3.924 3.960 0.067 0.000 0.227 97 G HA3 -0.076 3.924 3.960 0.067 0.000 0.227 97 G C 0.286 175.192 174.900 0.011 0.000 1.259 97 G CA 1.340 46.447 45.100 0.011 0.000 0.780 97 G HN 0.732 nan 8.290 nan 0.000 0.685 98 A N -3.129 119.699 122.820 0.013 0.000 2.573 98 A HA 0.748 5.108 4.320 0.067 0.000 0.312 98 A C 0.175 177.768 177.584 0.015 0.000 1.041 98 A CA 0.792 52.837 52.037 0.013 0.000 0.880 98 A CB -0.050 18.956 19.000 0.010 0.000 1.249 98 A HN 2.591 nan 8.150 nan 0.000 0.385 99 R N 0.539 121.049 120.500 0.016 0.000 3.752 99 R HA 0.521 4.901 4.340 0.067 0.000 0.536 99 R C 1.343 177.657 176.300 0.024 0.000 0.241 99 R CA 1.675 57.786 56.100 0.019 0.000 1.666 99 R CB -2.197 28.112 30.300 0.014 0.000 1.026 99 R HN 3.535 nan 8.270 nan 0.000 0.556 100 G N -0.979 107.838 108.800 0.028 0.000 2.755 100 G HA2 0.410 4.410 3.960 0.067 0.000 0.686 100 G HA3 0.410 4.410 3.960 0.067 0.000 0.686 100 G C 0.097 175.029 174.900 0.054 0.000 1.427 100 G CA 0.559 45.682 45.100 0.037 0.000 0.873 100 G HN 2.462 nan 8.290 nan 0.000 0.580 101 T N 0.755 115.355 114.554 0.077 0.000 2.841 101 T HA 0.566 4.956 4.350 0.067 0.000 0.283 101 T C -0.046 174.723 174.700 0.115 0.000 1.000 101 T CA -0.389 61.779 62.100 0.112 0.000 0.977 101 T CB 2.006 70.978 68.868 0.173 0.000 0.979 101 T HN 0.738 nan 8.240 nan 0.000 0.446 102 E N 2.728 122.982 120.200 0.090 0.000 2.115 102 E HA 0.414 4.804 4.350 0.067 0.000 0.282 102 E C -0.940 175.680 176.600 0.033 0.000 0.987 102 E CA -0.587 55.849 56.400 0.060 0.000 0.797 102 E CB 0.652 30.369 29.700 0.027 0.000 1.086 102 E HN 0.306 nan 8.360 nan 0.000 0.397 103 V N 5.549 125.487 119.914 0.040 0.000 2.432 103 V HA 0.169 4.329 4.120 0.067 0.000 0.271 103 V C -0.114 175.876 176.094 -0.174 0.000 1.046 103 V CA -0.541 61.691 62.300 -0.113 0.000 0.945 103 V CB 1.262 33.111 31.823 0.042 0.000 0.992 103 V HN 0.485 nan 8.190 nan 0.000 0.471 104 V N 6.235 125.971 119.914 -0.297 0.000 2.417 104 V HA 0.490 4.650 4.120 0.067 0.000 0.291 104 V C -0.161 175.758 176.094 -0.292 0.000 1.024 104 V CA -0.538 61.631 62.300 -0.218 0.000 0.861 104 V CB 1.850 33.572 31.823 -0.167 0.000 0.985 104 V HN 0.586 nan 8.190 nan 0.000 0.436 105 V N 5.586 125.384 119.914 -0.193 0.000 2.495 105 V HA 0.612 4.772 4.120 0.067 0.000 0.298 105 V C -0.096 175.943 176.094 -0.091 0.000 1.031 105 V CA -0.735 61.467 62.300 -0.164 0.000 0.871 105 V CB 1.900 33.688 31.823 -0.059 0.000 0.988 105 V HN 0.882 nan 8.190 nan 0.000 0.432 106 R N 4.856 125.286 120.500 -0.117 0.000 2.483 106 R HA 0.739 5.119 4.340 0.067 0.000 0.303 106 R C -1.919 174.306 176.300 -0.125 0.000 0.987 106 R CA -0.530 55.504 56.100 -0.111 0.000 0.881 106 R CB 1.252 31.467 30.300 -0.142 0.000 1.177 106 R HN 0.732 nan 8.270 nan 0.000 0.451 107 L N 3.116 124.306 121.223 -0.054 0.000 2.362 107 L HA 0.612 4.992 4.340 0.067 0.000 0.271 107 L C -0.306 176.534 176.870 -0.049 0.000 1.002 107 L CA -0.991 53.835 54.840 -0.022 0.000 0.818 107 L CB 2.372 44.505 42.059 0.124 0.000 1.298 107 L HN 0.717 nan 8.230 nan 0.000 0.420 108 T N -2.461 112.050 114.554 -0.071 0.000 2.881 108 T HA 0.789 5.179 4.350 0.067 0.000 0.290 108 T C -0.708 173.947 174.700 -0.075 0.000 1.000 108 T CA -0.564 61.489 62.100 -0.080 0.000 0.978 108 T CB 1.382 70.184 68.868 -0.110 0.000 0.997 108 T HN 0.615 nan 8.240 nan 0.000 0.443 109 Y N -1.058 119.200 120.300 -0.071 0.000 2.492 109 Y HA 0.896 5.486 4.550 0.067 0.000 0.346 109 Y C -0.094 175.746 175.900 -0.100 0.000 0.997 109 Y CA -1.215 56.828 58.100 -0.095 0.000 1.025 109 Y CB 1.369 39.801 38.460 -0.046 0.000 1.263 109 Y HN 1.411 nan 8.280 nan 0.000 0.454 110 R N 1.888 122.307 120.500 -0.135 0.000 2.680 110 R HA 0.791 5.171 4.340 0.067 0.000 0.278 110 R C -2.329 173.901 176.300 -0.115 0.000 1.582 110 R CA -0.763 55.272 56.100 -0.108 0.000 1.177 110 R CB 0.141 30.379 30.300 -0.103 0.000 1.232 110 R HN 1.704 nan 8.270 nan 0.000 0.528 111 P HA 0.774 nan 4.420 nan 0.000 0.271 111 P C -1.571 175.695 177.300 -0.058 0.000 1.244 111 P CA 0.512 63.569 63.100 -0.072 0.000 0.793 111 P CB 0.299 31.977 31.700 -0.036 0.000 0.984 129 S N -0.278 115.412 115.700 -0.016 0.000 2.423 129 S HA -0.133 4.377 4.470 0.067 0.000 0.231 129 S C 2.123 176.732 174.600 0.015 0.000 1.014 129 S CA 2.191 60.390 58.200 -0.002 0.000 0.965 129 S CB 0.072 63.271 63.200 -0.001 0.000 0.785 129 S HN 0.568 nan 8.310 nan 0.000 0.495 130 Q N 1.659 121.468 119.800 0.015 0.000 2.123 130 Q HA 0.014 4.394 4.340 0.067 0.000 0.199 130 Q C 2.225 178.247 176.000 0.037 0.000 0.966 130 Q CA 1.796 57.615 55.803 0.026 0.000 0.845 130 Q CB -0.554 28.197 28.738 0.022 0.000 0.907 130 Q HN 0.785 nan 8.270 nan 0.000 0.439 131 Q N -0.760 119.060 119.800 0.033 0.000 2.079 131 Q HA -0.137 4.243 4.340 0.067 0.000 0.200 131 Q C 1.861 177.905 176.000 0.073 0.000 0.974 131 Q CA 1.407 57.241 55.803 0.052 0.000 0.840 131 Q CB -0.250 28.517 28.738 0.048 0.000 0.898 131 Q HN 0.444 nan 8.270 nan 0.000 0.430 132 L N 0.776 122.036 121.223 0.061 0.000 2.017 132 L HA -0.161 4.219 4.340 0.067 0.000 0.208 132 L C 2.421 179.358 176.870 0.111 0.000 1.073 132 L CA 2.048 56.948 54.840 0.100 0.000 0.745 132 L CB -0.649 41.456 42.059 0.076 0.000 0.894 132 L HN 0.191 nan 8.230 nan 0.000 0.432 133 R N 0.297 120.846 120.500 0.082 0.000 2.094 133 R HA -0.197 4.183 4.340 0.067 0.000 0.239 133 R C 1.922 178.280 176.300 0.097 0.000 1.137 133 R CA 2.245 58.395 56.100 0.084 0.000 0.943 133 R CB -1.094 29.241 30.300 0.059 0.000 0.850 133 R HN 0.473 nan 8.270 nan 0.000 0.433 134 D N 0.426 120.877 120.400 0.084 0.000 2.104 134 D HA -0.151 4.529 4.640 0.067 0.000 0.194 134 D C 1.466 177.830 176.300 0.107 0.000 0.994 134 D CA 1.574 55.624 54.000 0.084 0.000 0.830 134 D CB -0.469 40.371 40.800 0.067 0.000 0.959 134 D HN 0.316 nan 8.370 nan 0.000 0.452 135 D N 0.357 120.829 120.400 0.119 0.000 2.123 135 D HA -0.105 4.575 4.640 0.067 0.000 0.196 135 D C 2.379 178.799 176.300 0.199 0.000 0.992 135 D CA 0.420 54.500 54.000 0.134 0.000 0.833 135 D CB -0.359 40.521 40.800 0.133 0.000 0.954 135 D HN 0.235 nan 8.370 nan 0.000 0.455 136 L N -0.106 121.254 121.223 0.228 0.000 2.093 136 L HA -0.100 4.280 4.340 0.067 0.000 0.208 136 L C 2.577 179.621 176.870 0.289 0.000 1.085 136 L CA 0.744 55.775 54.840 0.318 0.000 0.755 136 L CB -0.244 41.972 42.059 0.262 0.000 0.904 136 L HN 0.026 nan 8.230 nan 0.000 0.435 137 M N -1.061 118.651 119.600 0.186 0.000 2.132 137 M HA -0.180 4.340 4.480 0.067 0.000 0.263 137 M C 2.418 178.797 176.300 0.133 0.000 1.065 137 M CA 1.637 57.019 55.300 0.137 0.000 1.122 137 M CB -0.326 32.331 32.600 0.095 0.000 1.365 137 M HN 0.125 nan 8.290 nan 0.000 0.411 138 R N -0.526 120.061 120.500 0.145 0.000 2.075 138 R HA -0.137 4.243 4.340 0.067 0.000 0.232 138 R C 2.134 178.537 176.300 0.172 0.000 1.126 138 R CA 1.430 57.605 56.100 0.126 0.000 0.963 138 R CB -0.552 29.812 30.300 0.107 0.000 0.858 138 R HN 0.278 nan 8.270 nan 0.000 0.435 139 F N 2.447 122.441 119.950 0.074 0.000 2.161 139 F HA -0.204 4.361 4.527 0.063 0.000 0.300 139 F C 2.279 178.143 175.800 0.107 0.000 1.089 139 F CA 1.519 59.575 58.000 0.092 0.000 1.282 139 F CB -0.190 38.908 39.000 0.163 0.000 1.010 139 F HN -0.173 nan 8.300 nan 0.000 0.485 140 K N 0.392 120.803 120.400 0.017 0.000 2.002 140 K HA -0.235 4.125 4.320 0.067 0.000 0.209 140 K C 2.539 179.086 176.600 -0.089 0.000 1.048 140 K CA 1.540 57.769 56.287 -0.096 0.000 0.930 140 K CB -0.413 32.105 32.500 0.029 0.000 0.714 140 K HN 0.269 nan 8.250 nan 0.000 0.438 141 R N 0.903 121.393 120.500 -0.017 0.000 2.083 141 R HA -0.176 4.204 4.340 0.067 0.000 0.237 141 R C 1.907 178.189 176.300 -0.031 0.000 1.137 141 R CA 2.117 58.209 56.100 -0.013 0.000 0.951 141 R CB -0.140 30.169 30.300 0.015 0.000 0.851 141 R HN 0.344 nan 8.270 nan 0.000 0.434 142 E N -0.214 119.970 120.200 -0.027 0.000 2.051 142 E HA -0.211 4.179 4.350 0.067 0.000 0.192 142 E C 2.292 178.850 176.600 -0.070 0.000 0.991 142 E CA 1.153 57.538 56.400 -0.025 0.000 0.799 142 E CB 0.033 29.746 29.700 0.022 0.000 0.748 142 E HN 0.383 nan 8.360 nan 0.000 0.449 143 Q N 0.637 120.337 119.800 -0.167 0.000 2.046 143 Q HA -0.148 4.232 4.340 0.067 0.000 0.200 143 Q C 1.935 177.868 176.000 -0.112 0.000 0.975 143 Q CA 1.204 56.893 55.803 -0.189 0.000 0.836 143 Q CB -0.113 28.389 28.738 -0.394 0.000 0.896 143 Q HN 0.427 nan 8.270 nan 0.000 0.428 144 E N 0.210 120.349 120.200 -0.101 0.000 2.268 144 E HA -0.084 4.306 4.350 0.067 0.000 0.195 144 E C 1.930 178.509 176.600 -0.036 0.000 0.995 144 E CA 0.467 56.832 56.400 -0.058 0.000 0.836 144 E CB 0.096 29.769 29.700 -0.045 0.000 0.763 144 E HN 0.291 nan 8.360 nan 0.000 0.491 145 L N -0.904 120.298 121.223 -0.034 0.000 2.354 145 L HA 0.152 4.532 4.340 0.067 0.000 0.212 145 L C 1.592 178.451 176.870 -0.019 0.000 1.091 145 L CA 0.521 55.349 54.840 -0.020 0.000 0.828 145 L CB 0.196 42.247 42.059 -0.014 0.000 0.973 145 L HN 0.282 nan 8.230 nan 0.000 0.461 146 G N 0.720 109.505 108.800 -0.025 0.000 2.157 146 G HA2 -0.245 3.755 3.960 0.067 0.000 0.248 146 G HA3 -0.245 3.755 3.960 0.067 0.000 0.248 146 G C 0.203 175.096 174.900 -0.012 0.000 0.979 146 G CA 0.322 45.411 45.100 -0.018 0.000 0.650 146 G HN 0.221 nan 8.290 nan 0.000 0.529 147 L N 0.000 121.216 121.223 -0.011 0.000 2.949 147 L HA 0.000 4.380 4.340 0.067 0.000 0.249 147 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 147 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502