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 2j23_1_A DATA FIRST_RESID -8 DATA SEQUENCE HHHHLVPRGS VQVISSYDQF KQVTGGDKVV VIDFWATWCG PCKMIGPVFE DATA SEQUENCE KISDTPAGDK VGFYKVDVDE QSQIAQEVGI RAMPTFVFFK NGQKIDTVVG DATA SEQUENCE ADPSKLQAAI TQHSA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.322 175.328 -0.009 0.000 0.993 -8 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 -8 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 -7 H N 1.129 120.176 119.070 -0.039 0.000 2.393 -7 H HA 0.092 4.665 4.556 0.030 0.000 0.301 -7 H C 0.264 175.629 175.328 0.062 0.000 1.019 -7 H CA 1.140 57.202 56.048 0.023 0.000 1.311 -7 H CB 1.233 31.024 29.762 0.049 0.000 1.475 -7 H HN 0.417 nan 8.280 nan 0.000 0.572 -6 H N -1.493 117.595 119.070 0.029 0.000 3.003 -6 H HA 0.262 4.835 4.556 0.029 0.000 0.327 -6 H C -1.287 173.993 175.328 -0.080 0.000 1.353 -6 H CA -0.796 55.240 56.048 -0.019 0.000 1.142 -6 H CB 0.997 30.791 29.762 0.053 0.000 1.864 -6 H HN 0.199 nan 8.280 nan 0.000 0.529 -5 H N 1.051 120.175 119.070 0.091 0.000 2.479 -5 H HA 0.232 4.805 4.556 0.029 0.000 0.335 -5 H C -0.138 175.279 175.328 0.147 0.000 1.142 -5 H CA -0.786 55.285 56.048 0.039 0.000 1.234 -5 H CB 2.900 32.669 29.762 0.011 0.000 1.503 -5 H HN 0.273 nan 8.280 nan 0.000 0.510 -4 L N 2.407 123.766 121.223 0.226 0.000 2.397 -4 L HA 0.087 4.445 4.340 0.030 0.000 0.271 -4 L C -0.460 176.471 176.870 0.101 0.000 1.148 -4 L CA -0.143 54.801 54.840 0.173 0.000 0.825 -4 L CB 0.833 42.954 42.059 0.104 0.000 1.117 -4 L HN 0.337 nan 8.230 nan 0.000 0.456 -3 V N 6.031 125.982 119.914 0.062 0.000 2.266 -3 V HA 0.329 4.466 4.120 0.030 0.000 0.271 -3 V C -2.012 174.078 176.094 -0.007 0.000 1.032 -3 V CA -1.431 60.880 62.300 0.018 0.000 0.806 -3 V CB 0.677 32.505 31.823 0.009 0.000 1.052 -3 V HN 0.763 nan 8.190 nan 0.000 0.449 -2 P HA 0.255 nan 4.420 nan 0.000 0.264 -2 P C 0.459 177.725 177.300 -0.057 0.000 1.193 -2 P CA -0.107 62.966 63.100 -0.045 0.000 0.763 -2 P CB 0.638 32.307 31.700 -0.052 0.000 0.810 -1 R N 1.579 122.034 120.500 -0.075 0.000 2.476 -1 R HA 0.210 4.567 4.340 0.030 0.000 0.276 -1 R C 0.999 177.231 176.300 -0.114 0.000 0.941 -1 R CA -0.077 55.976 56.100 -0.079 0.000 1.088 -1 R CB 0.401 30.662 30.300 -0.064 0.000 1.216 -1 R HN 0.585 nan 8.270 nan 0.000 0.533 0 G N 0.543 109.251 108.800 -0.154 0.000 2.594 0 G HA2 0.142 4.120 3.960 0.030 0.000 0.243 0 G HA3 0.142 4.120 3.960 0.030 0.000 0.243 0 G C -0.605 174.174 174.900 -0.202 0.000 1.229 0 G CA 0.050 45.011 45.100 -0.231 0.000 0.843 0 G HN 0.073 nan 8.290 nan 0.000 0.578 1 S N 0.105 115.659 115.700 -0.242 0.000 2.775 1 S HA 0.410 4.898 4.470 0.030 0.000 0.277 1 S C -0.750 173.715 174.600 -0.226 0.000 1.156 1 S CA -0.666 57.419 58.200 -0.191 0.000 1.081 1 S CB 0.949 64.059 63.200 -0.150 0.000 1.054 1 S HN 0.505 nan 8.310 nan 0.000 0.482 2 V N 6.117 125.925 119.914 -0.178 0.000 2.350 2 V HA 0.463 4.601 4.120 0.030 0.000 0.276 2 V C -0.011 176.038 176.094 -0.075 0.000 1.028 2 V CA -0.445 61.788 62.300 -0.112 0.000 0.860 2 V CB 1.281 33.087 31.823 -0.030 0.000 0.990 2 V HN 0.821 nan 8.190 nan 0.000 0.453 3 Q N 2.901 122.634 119.800 -0.113 0.000 2.274 3 Q HA 0.571 4.928 4.340 0.030 0.000 0.260 3 Q C -0.816 175.282 176.000 0.163 0.000 0.974 3 Q CA -0.757 55.048 55.803 0.004 0.000 0.876 3 Q CB 2.726 31.461 28.738 -0.006 0.000 1.297 3 Q HN 0.576 nan 8.270 nan 0.000 0.446 4 V N 3.703 123.706 119.914 0.147 0.000 2.555 4 V HA 0.145 4.282 4.120 0.030 0.000 0.286 4 V C 0.142 176.347 176.094 0.185 0.000 1.044 4 V CA 0.058 62.459 62.300 0.168 0.000 1.026 4 V CB 0.501 32.402 31.823 0.131 0.000 0.981 4 V HN 0.631 nan 8.190 nan 0.000 0.480 5 I N 4.775 125.440 120.570 0.159 0.000 2.304 5 I HA 0.205 4.393 4.170 0.030 0.000 0.291 5 I C 0.962 177.117 176.117 0.063 0.000 1.018 5 I CA 0.145 61.498 61.300 0.088 0.000 1.260 5 I CB 1.591 39.605 38.000 0.023 0.000 1.390 5 I HN 0.789 nan 8.210 nan 0.000 0.475 6 S N 2.585 118.321 115.700 0.061 0.000 2.559 6 S HA 0.234 4.722 4.470 0.030 0.000 0.226 6 S C 0.339 174.969 174.600 0.050 0.000 1.000 6 S CA -0.296 57.937 58.200 0.054 0.000 0.948 6 S CB 0.073 63.308 63.200 0.058 0.000 0.870 6 S HN 0.650 nan 8.310 nan 0.000 0.497 7 S N -0.538 115.196 115.700 0.057 0.000 2.570 7 S HA 0.502 4.990 4.470 0.030 0.000 0.270 7 S C -0.002 174.672 174.600 0.124 0.000 1.149 7 S CA -0.750 57.500 58.200 0.084 0.000 0.837 7 S CB 0.442 63.687 63.200 0.075 0.000 1.124 7 S HN 0.088 nan 8.310 nan 0.000 0.465 8 Y N 1.497 121.821 120.300 0.040 0.000 2.181 8 Y HA -0.099 4.469 4.550 0.030 0.000 0.288 8 Y C 1.640 177.613 175.900 0.122 0.000 1.146 8 Y CA 2.441 60.595 58.100 0.091 0.000 1.164 8 Y CB -0.404 38.089 38.460 0.055 0.000 0.982 8 Y HN 0.784 nan 8.280 nan 0.000 0.515 9 D N -0.038 120.425 120.400 0.106 0.000 2.123 9 D HA -0.245 4.413 4.640 0.030 0.000 0.196 9 D C 2.103 178.348 176.300 -0.091 0.000 0.992 9 D CA 1.640 55.633 54.000 -0.011 0.000 0.833 9 D CB -0.484 40.340 40.800 0.040 0.000 0.954 9 D HN 0.553 nan 8.370 nan 0.000 0.455 10 Q N -0.663 119.110 119.800 -0.044 0.000 2.084 10 Q HA -0.179 4.179 4.340 0.030 0.000 0.202 10 Q C 2.171 178.072 176.000 -0.164 0.000 0.978 10 Q CA 0.931 56.688 55.803 -0.077 0.000 0.844 10 Q CB -0.257 28.466 28.738 -0.024 0.000 0.898 10 Q HN 0.275 nan 8.270 nan 0.000 0.426 11 F N 1.605 121.375 119.950 -0.300 0.000 2.095 11 F HA -0.250 4.290 4.527 0.022 0.000 0.298 11 F C 1.831 177.354 175.800 -0.462 0.000 1.104 11 F CA 1.578 59.334 58.000 -0.406 0.000 1.232 11 F CB -0.124 38.651 39.000 -0.375 0.000 0.987 11 F HN -0.039 nan 8.300 nan 0.000 0.475 12 K N 0.318 120.322 120.400 -0.661 0.000 2.097 12 K HA -0.191 4.147 4.320 0.030 0.000 0.206 12 K C 2.159 178.481 176.600 -0.464 0.000 1.049 12 K CA 1.232 57.123 56.287 -0.660 0.000 0.933 12 K CB -0.911 31.316 32.500 -0.456 0.000 0.717 12 K HN 0.426 nan 8.250 nan 0.000 0.442 13 Q N 1.135 120.735 119.800 -0.334 0.000 2.016 13 Q HA -0.108 4.250 4.340 0.030 0.000 0.200 13 Q C 2.086 177.924 176.000 -0.270 0.000 0.978 13 Q CA 1.944 57.606 55.803 -0.234 0.000 0.833 13 Q CB -0.085 28.562 28.738 -0.152 0.000 0.895 13 Q HN 0.206 nan 8.270 nan 0.000 0.427 14 V N -0.782 118.915 119.914 -0.361 0.000 2.667 14 V HA -0.086 4.051 4.120 0.030 0.000 0.252 14 V C 2.073 177.930 176.094 -0.395 0.000 1.065 14 V CA 2.065 64.135 62.300 -0.383 0.000 1.083 14 V CB -1.467 29.948 31.823 -0.679 0.000 0.692 14 V HN 0.437 nan 8.190 nan 0.000 0.468 15 T N -2.751 111.458 114.554 -0.574 0.000 3.129 15 T HA 0.278 4.645 4.350 0.030 0.000 0.251 15 T C 1.665 176.182 174.700 -0.305 0.000 1.117 15 T CA 0.715 62.498 62.100 -0.528 0.000 1.034 15 T CB 0.134 68.353 68.868 -1.082 0.000 0.968 15 T HN 0.598 nan 8.240 nan 0.000 0.526 16 G N 0.586 109.225 108.800 -0.269 0.000 2.777 16 G HA2 0.476 4.454 3.960 0.030 0.000 0.211 16 G HA3 0.476 4.454 3.960 0.030 0.000 0.211 16 G C 0.689 175.536 174.900 -0.087 0.000 1.149 16 G CA 0.028 45.026 45.100 -0.171 0.000 0.785 16 G HN 0.726 nan 8.290 nan 0.000 0.536 17 G N -0.371 108.390 108.800 -0.066 0.000 2.613 17 G HA2 0.366 4.344 3.960 0.030 0.000 0.303 17 G HA3 0.366 4.344 3.960 0.030 0.000 0.303 17 G C 0.187 175.089 174.900 0.004 0.000 1.312 17 G CA 0.119 45.205 45.100 -0.025 0.000 1.036 17 G HN 0.004 nan 8.290 nan 0.000 0.513 18 D N -0.971 119.437 120.400 0.014 0.000 2.219 18 D HA -0.079 4.578 4.640 0.030 0.000 0.205 18 D C 1.188 177.516 176.300 0.046 0.000 0.970 18 D CA 0.683 54.700 54.000 0.028 0.000 0.851 18 D CB 0.092 40.907 40.800 0.025 0.000 0.943 18 D HN 0.301 nan 8.370 nan 0.000 0.488 19 K N 0.429 120.859 120.400 0.049 0.000 2.416 19 K HA 0.122 4.460 4.320 0.030 0.000 0.283 19 K C -0.727 175.929 176.600 0.093 0.000 1.037 19 K CA -0.426 55.904 56.287 0.073 0.000 0.995 19 K CB 0.783 33.329 32.500 0.075 0.000 0.938 19 K HN -0.172 nan 8.250 nan 0.000 0.475 20 V N 5.507 125.492 119.914 0.117 0.000 2.655 20 V HA 0.074 4.212 4.120 0.030 0.000 0.300 20 V C 0.181 176.379 176.094 0.174 0.000 1.044 20 V CA -0.281 62.110 62.300 0.152 0.000 1.095 20 V CB 0.851 32.782 31.823 0.180 0.000 0.952 20 V HN 0.634 nan 8.190 nan 0.000 0.485 21 V N 3.474 123.507 119.914 0.198 0.000 2.914 21 V HA 0.869 5.007 4.120 0.030 0.000 0.314 21 V C -0.665 175.520 176.094 0.152 0.000 1.084 21 V CA -0.829 61.595 62.300 0.206 0.000 0.963 21 V CB 1.994 33.956 31.823 0.232 0.000 1.025 21 V HN 0.623 nan 8.190 nan 0.000 0.432 22 V N 4.982 124.893 119.914 -0.005 0.000 2.540 22 V HA 0.669 4.807 4.120 0.030 0.000 0.302 22 V C -0.674 175.484 176.094 0.105 0.000 1.035 22 V CA -0.533 61.615 62.300 -0.252 0.000 0.873 22 V CB 1.517 32.877 31.823 -0.772 0.000 0.992 22 V HN 0.875 nan 8.190 nan 0.000 0.428 23 I N 5.451 126.093 120.570 0.120 0.000 2.406 23 I HA 0.412 4.600 4.170 0.030 0.000 0.290 23 I C -0.875 175.142 176.117 -0.168 0.000 0.999 23 I CA -0.595 60.735 61.300 0.050 0.000 1.124 23 I CB 1.887 39.865 38.000 -0.037 0.000 1.289 23 I HN 0.543 nan 8.210 nan 0.000 0.441 24 D N 6.872 127.049 120.400 -0.373 0.000 2.365 24 D HA 0.218 4.876 4.640 0.030 0.000 0.237 24 D C -0.950 175.111 176.300 -0.399 0.000 1.190 24 D CA -0.067 53.542 54.000 -0.650 0.000 0.867 24 D CB 0.350 40.646 40.800 -0.841 0.000 1.050 24 D HN 0.099 nan 8.370 nan 0.000 0.491 25 F N 5.354 125.130 119.950 -0.290 0.000 2.404 25 F HA 0.352 4.888 4.527 0.015 0.000 0.358 25 F C 0.385 176.087 175.800 -0.164 0.000 1.120 25 F CA -0.514 57.388 58.000 -0.163 0.000 1.144 25 F CB 0.500 39.393 39.000 -0.179 0.000 1.133 25 F HN 0.294 nan 8.300 nan 0.000 0.495 26 W N 2.516 123.709 121.300 -0.177 0.000 3.038 26 W HA 0.907 5.580 4.660 0.023 0.000 0.347 26 W C -1.902 174.467 176.519 -0.249 0.000 1.219 26 W CA -1.828 55.372 57.345 -0.242 0.000 1.142 26 W CB 1.301 30.625 29.460 -0.228 0.000 1.484 26 W HN 0.645 nan 8.180 nan 0.000 0.586 27 A N 0.485 122.987 122.820 -0.531 0.000 2.606 27 A HA 0.527 4.865 4.320 0.030 0.000 0.293 27 A C 0.533 177.869 177.584 -0.413 0.000 1.082 27 A CA 0.117 51.629 52.037 -0.876 0.000 0.685 27 A CB 0.973 19.344 19.000 -1.048 0.000 1.284 27 A HN 0.875 nan 8.150 nan 0.000 0.408 28 T N -1.722 112.666 114.554 -0.277 0.000 2.915 28 T HA -0.117 4.251 4.350 0.030 0.000 0.269 28 T C 1.178 175.955 174.700 0.128 0.000 1.071 28 T CA 1.841 64.010 62.100 0.115 0.000 1.132 28 T CB -0.409 68.553 68.868 0.156 0.000 0.878 28 T HN 1.011 nan 8.240 nan 0.000 0.479 29 W N 0.486 121.806 121.300 0.033 0.000 3.290 29 W HA 0.483 5.164 4.660 0.036 0.000 0.287 29 W C 0.219 176.764 176.519 0.043 0.000 1.288 29 W CA -1.553 55.810 57.345 0.030 0.000 1.725 29 W CB -1.197 28.263 29.460 -0.000 0.000 1.103 29 W HN 0.199 nan 8.180 nan 0.000 0.670 30 C N 3.596 122.760 119.300 -0.227 0.000 2.373 30 C HA 0.588 5.066 4.460 0.030 0.000 0.354 30 C C 2.032 177.015 174.990 -0.012 0.000 1.249 30 C CA 0.638 59.531 59.018 -0.207 0.000 1.784 30 C CB 0.114 27.642 27.740 -0.354 0.000 2.408 30 C HN 0.491 nan 8.230 nan 0.000 0.542 31 G N 6.260 115.082 108.800 0.037 0.000 2.424 31 G HA2 -0.020 3.958 3.960 0.030 0.000 0.214 31 G HA3 -0.020 3.958 3.960 0.030 0.000 0.214 31 G C -0.629 174.296 174.900 0.041 0.000 1.202 31 G CA 0.745 45.878 45.100 0.054 0.000 0.793 31 G HN 0.634 nan 8.290 nan 0.000 0.534 32 P HA -0.015 nan 4.420 nan 0.000 0.219 32 P C 1.737 179.064 177.300 0.046 0.000 1.146 32 P CA 0.662 63.788 63.100 0.042 0.000 0.808 32 P CB -0.196 31.529 31.700 0.042 0.000 0.779 33 C N -0.130 119.186 119.300 0.026 0.000 2.403 33 C HA -0.141 4.337 4.460 0.030 0.000 0.279 33 C C 2.371 177.380 174.990 0.031 0.000 1.269 33 C CA 0.992 60.029 59.018 0.033 0.000 1.774 33 C CB -1.452 26.323 27.740 0.058 0.000 1.993 33 C HN 0.328 nan 8.230 nan 0.000 0.496 34 K N -0.067 120.352 120.400 0.032 0.000 2.288 34 K HA -0.064 4.273 4.320 0.030 0.000 0.201 34 K C 2.146 178.763 176.600 0.029 0.000 1.048 34 K CA 0.788 57.086 56.287 0.019 0.000 0.956 34 K CB -0.203 32.314 32.500 0.028 0.000 0.746 34 K HN 0.459 nan 8.250 nan 0.000 0.461 35 M N 0.597 120.224 119.600 0.045 0.000 2.216 35 M HA -0.007 4.491 4.480 0.030 0.000 0.264 35 M C 1.878 178.220 176.300 0.070 0.000 1.080 35 M CA 1.482 56.812 55.300 0.051 0.000 1.153 35 M CB -0.009 32.623 32.600 0.053 0.000 1.356 35 M HN 0.107 nan 8.290 nan 0.000 0.432 36 I N 0.773 121.404 120.570 0.102 0.000 3.030 36 I HA 0.120 4.308 4.170 0.030 0.000 0.270 36 I C 2.132 178.365 176.117 0.193 0.000 1.211 36 I CA 0.850 62.244 61.300 0.156 0.000 1.479 36 I CB -0.630 37.514 38.000 0.240 0.000 1.105 36 I HN 0.315 nan 8.210 nan 0.000 0.447 37 G N 1.549 110.431 108.800 0.135 0.000 2.476 37 G HA2 -0.193 3.785 3.960 0.030 0.000 0.218 37 G HA3 -0.193 3.785 3.960 0.030 0.000 0.218 37 G C -0.476 174.504 174.900 0.133 0.000 1.164 37 G CA 0.948 46.117 45.100 0.116 0.000 0.768 37 G HN 0.306 nan 8.290 nan 0.000 0.560 38 P HA -0.021 nan 4.420 nan 0.000 0.218 38 P C 2.094 179.431 177.300 0.061 0.000 1.149 38 P CA 0.645 63.771 63.100 0.043 0.000 0.817 38 P CB -0.056 31.656 31.700 0.019 0.000 0.785 39 V N -0.842 119.126 119.914 0.090 0.000 2.295 39 V HA -0.244 3.894 4.120 0.030 0.000 0.246 39 V C 2.171 178.338 176.094 0.121 0.000 1.049 39 V CA 1.724 64.073 62.300 0.081 0.000 1.024 39 V CB -1.368 30.501 31.823 0.076 0.000 0.648 39 V HN 0.019 nan 8.190 nan 0.000 0.447 40 F N 1.302 121.271 119.950 0.032 0.000 2.126 40 F HA -0.212 4.323 4.527 0.014 0.000 0.299 40 F C 2.377 178.213 175.800 0.061 0.000 1.096 40 F CA 2.165 60.219 58.000 0.089 0.000 1.255 40 F CB -0.292 38.826 39.000 0.198 0.000 0.997 40 F HN 0.233 nan 8.300 nan 0.000 0.479 41 E N -0.165 120.067 120.200 0.052 0.000 2.077 41 E HA -0.219 4.149 4.350 0.030 0.000 0.193 41 E C 2.109 178.591 176.600 -0.198 0.000 0.989 41 E CA 1.289 57.617 56.400 -0.119 0.000 0.800 41 E CB -0.095 29.579 29.700 -0.043 0.000 0.746 41 E HN 0.228 nan 8.360 nan 0.000 0.452 42 K N 0.624 120.955 120.400 -0.115 0.000 2.097 42 K HA -0.080 4.257 4.320 0.030 0.000 0.205 42 K C 2.080 178.568 176.600 -0.186 0.000 1.050 42 K CA 0.885 57.097 56.287 -0.125 0.000 0.938 42 K CB -0.342 32.120 32.500 -0.063 0.000 0.718 42 K HN 0.242 nan 8.250 nan 0.000 0.442 43 I N 1.765 122.226 120.570 -0.181 0.000 2.361 43 I HA -0.259 3.929 4.170 0.030 0.000 0.251 43 I C 2.317 178.106 176.117 -0.547 0.000 1.133 43 I CA 1.296 62.481 61.300 -0.192 0.000 1.413 43 I CB -0.495 37.511 38.000 0.011 0.000 1.073 43 I HN 0.128 nan 8.210 nan 0.000 0.424 44 S N -0.000 115.115 115.700 -0.974 0.000 2.442 44 S HA -0.197 4.290 4.470 0.030 0.000 0.236 44 S C 1.500 175.650 174.600 -0.749 0.000 1.007 44 S CA 1.284 58.559 58.200 -1.541 0.000 0.965 44 S CB -0.352 62.081 63.200 -1.278 0.000 0.773 44 S HN 0.387 nan 8.310 nan 0.000 0.504 45 D N 2.072 122.206 120.400 -0.443 0.000 2.355 45 D HA 0.085 4.743 4.640 0.030 0.000 0.218 45 D C 1.065 177.252 176.300 -0.190 0.000 1.004 45 D CA 0.826 54.670 54.000 -0.260 0.000 0.880 45 D CB 0.019 40.712 40.800 -0.178 0.000 0.911 45 D HN 0.729 nan 8.370 nan 0.000 0.528 46 T N -2.044 112.390 114.554 -0.199 0.000 2.849 46 T HA 0.227 4.595 4.350 0.030 0.000 0.284 46 T C -1.821 172.827 174.700 -0.086 0.000 1.004 46 T CA -1.498 60.536 62.100 -0.110 0.000 1.021 46 T CB 1.701 70.526 68.868 -0.073 0.000 1.013 46 T HN -0.298 nan 8.240 nan 0.000 0.527 47 P HA -0.029 nan 4.420 nan 0.000 0.220 47 P C 1.482 178.789 177.300 0.012 0.000 1.144 47 P CA 1.148 64.236 63.100 -0.020 0.000 0.800 47 P CB -0.333 31.361 31.700 -0.010 0.000 0.772 48 A N -0.130 122.712 122.820 0.036 0.000 2.019 48 A HA -0.073 4.265 4.320 0.030 0.000 0.219 48 A C 2.383 180.074 177.584 0.179 0.000 1.164 48 A CA 1.807 53.916 52.037 0.119 0.000 0.644 48 A CB -1.706 17.402 19.000 0.180 0.000 0.805 48 A HN 0.307 nan 8.150 nan 0.000 0.449 49 G N -0.715 108.117 108.800 0.054 0.000 2.598 49 G HA2 -0.107 3.871 3.960 0.030 0.000 0.215 49 G HA3 -0.107 3.871 3.960 0.030 0.000 0.215 49 G C 0.911 175.833 174.900 0.038 0.000 1.131 49 G CA 0.958 46.061 45.100 0.005 0.000 0.785 49 G HN 0.469 nan 8.290 nan 0.000 0.539 50 D N 0.242 120.659 120.400 0.029 0.000 2.234 50 D HA 0.021 4.679 4.640 0.030 0.000 0.205 50 D C 2.270 178.607 176.300 0.062 0.000 0.962 50 D CA 0.656 54.674 54.000 0.028 0.000 0.855 50 D CB 0.173 40.980 40.800 0.011 0.000 0.951 50 D HN 0.162 nan 8.370 nan 0.000 0.500 51 K N 0.057 120.512 120.400 0.092 0.000 2.276 51 K HA 0.156 4.493 4.320 0.030 0.000 0.198 51 K C 0.289 176.970 176.600 0.135 0.000 1.052 51 K CA 0.217 56.564 56.287 0.101 0.000 0.984 51 K CB 1.313 33.870 32.500 0.095 0.000 0.836 51 K HN -0.024 nan 8.250 nan 0.000 0.490 52 V N 0.846 120.873 119.914 0.189 0.000 2.495 52 V HA 0.423 4.561 4.120 0.030 0.000 0.298 52 V C 0.130 176.370 176.094 0.243 0.000 1.031 52 V CA -1.155 61.263 62.300 0.195 0.000 0.871 52 V CB 1.590 33.519 31.823 0.178 0.000 0.988 52 V HN 0.226 nan 8.190 nan 0.000 0.432 53 G N 3.056 111.974 108.800 0.197 0.000 2.370 53 G HA2 0.547 4.525 3.960 0.030 0.000 0.272 53 G HA3 0.547 4.525 3.960 0.030 0.000 0.272 53 G C -1.080 173.880 174.900 0.100 0.000 1.208 53 G CA -0.084 45.135 45.100 0.198 0.000 0.856 53 G HN 0.373 nan 8.290 nan 0.000 0.500 54 F N 1.361 121.125 119.950 -0.310 0.000 2.427 54 F HA 0.577 5.133 4.527 0.048 0.000 0.346 54 F C -0.235 175.307 175.800 -0.430 0.000 1.120 54 F CA -0.564 57.292 58.000 -0.241 0.000 1.033 54 F CB 1.630 40.372 39.000 -0.429 0.000 1.126 54 F HN 0.364 nan 8.300 nan 0.000 0.462 55 Y N 1.141 121.636 120.300 0.325 0.000 2.638 55 Y HA 0.580 5.144 4.550 0.023 0.000 0.339 55 Y C -0.671 175.346 175.900 0.194 0.000 1.084 55 Y CA -1.500 56.723 58.100 0.204 0.000 1.068 55 Y CB 2.262 40.771 38.460 0.081 0.000 1.294 55 Y HN 0.394 nan 8.280 nan 0.000 0.480 56 K N 0.143 120.703 120.400 0.266 0.000 2.422 56 K HA 0.866 5.204 4.320 0.030 0.000 0.251 56 K C -2.088 174.572 176.600 0.100 0.000 0.933 56 K CA -0.922 55.444 56.287 0.132 0.000 0.798 56 K CB 2.511 35.074 32.500 0.106 0.000 1.238 56 K HN 0.390 nan 8.250 nan 0.000 0.428 57 V N 2.042 121.928 119.914 -0.046 0.000 2.483 57 V HA 0.121 4.259 4.120 0.030 0.000 0.297 57 V C -0.991 174.989 176.094 -0.189 0.000 1.027 57 V CA -0.721 61.482 62.300 -0.160 0.000 0.855 57 V CB 1.584 33.096 31.823 -0.519 0.000 0.995 57 V HN 0.887 nan 8.190 nan 0.000 0.424 58 D N 4.136 124.382 120.400 -0.258 0.000 2.344 58 D HA 0.133 4.791 4.640 0.030 0.000 0.253 58 D C 1.038 177.086 176.300 -0.420 0.000 1.255 58 D CA 0.107 53.647 54.000 -0.766 0.000 0.894 58 D CB 1.877 42.330 40.800 -0.579 0.000 1.067 58 D HN 0.255 nan 8.370 nan 0.000 0.492 59 V N 4.069 123.746 119.914 -0.394 0.000 2.469 59 V HA -0.233 3.905 4.120 0.030 0.000 0.251 59 V C 1.719 177.743 176.094 -0.117 0.000 1.064 59 V CA 1.599 63.806 62.300 -0.154 0.000 1.066 59 V CB -0.254 31.500 31.823 -0.115 0.000 0.667 59 V HN 0.548 nan 8.190 nan 0.000 0.461 60 D N -0.082 120.225 120.400 -0.155 0.000 2.117 60 D HA -0.135 4.523 4.640 0.030 0.000 0.198 60 D C 2.163 178.427 176.300 -0.061 0.000 0.982 60 D CA 1.189 55.161 54.000 -0.047 0.000 0.828 60 D CB -0.116 40.683 40.800 -0.001 0.000 0.967 60 D HN 0.560 nan 8.370 nan 0.000 0.464 61 E N -0.139 119.999 120.200 -0.104 0.000 2.435 61 E HA -0.011 4.356 4.350 0.030 0.000 0.195 61 E C 0.309 176.882 176.600 -0.046 0.000 1.029 61 E CA 0.403 56.765 56.400 -0.064 0.000 0.865 61 E CB 0.345 30.006 29.700 -0.065 0.000 0.833 61 E HN 0.127 nan 8.360 nan 0.000 0.510 62 Q N 0.161 119.927 119.800 -0.057 0.000 2.831 62 Q HA 0.124 4.481 4.340 0.030 0.000 0.366 62 Q C 0.671 176.650 176.000 -0.034 0.000 0.899 62 Q CA -0.049 55.732 55.803 -0.036 0.000 0.987 62 Q CB 1.211 29.922 28.738 -0.045 0.000 1.382 62 Q HN 0.154 nan 8.270 nan 0.000 0.403 63 S N -0.660 115.020 115.700 -0.033 0.000 2.382 63 S HA -0.277 4.211 4.470 0.030 0.000 0.228 63 S C 1.745 176.317 174.600 -0.047 0.000 1.027 63 S CA 1.300 59.478 58.200 -0.037 0.000 0.991 63 S CB 0.050 63.229 63.200 -0.035 0.000 0.823 63 S HN 0.503 nan 8.310 nan 0.000 0.469 64 Q N 0.934 120.703 119.800 -0.051 0.000 2.050 64 Q HA -0.067 4.291 4.340 0.030 0.000 0.202 64 Q C 2.185 178.168 176.000 -0.029 0.000 0.980 64 Q CA 1.745 57.501 55.803 -0.079 0.000 0.840 64 Q CB -0.319 28.321 28.738 -0.162 0.000 0.898 64 Q HN 0.705 nan 8.270 nan 0.000 0.424 65 I N 0.612 121.170 120.570 -0.020 0.000 2.142 65 I HA -0.283 3.905 4.170 0.030 0.000 0.240 65 I C 2.492 178.508 176.117 -0.167 0.000 1.078 65 I CA 1.071 62.247 61.300 -0.207 0.000 1.343 65 I CB -0.505 37.255 38.000 -0.400 0.000 1.046 65 I HN 0.277 nan 8.210 nan 0.000 0.405 66 A N 0.111 122.883 122.820 -0.081 0.000 1.940 66 A HA -0.273 4.065 4.320 0.030 0.000 0.219 66 A C 2.253 179.763 177.584 -0.124 0.000 1.176 66 A CA 1.747 53.717 52.037 -0.111 0.000 0.631 66 A CB -0.629 18.335 19.000 -0.059 0.000 0.814 66 A HN 0.503 nan 8.150 nan 0.000 0.446 67 Q N -1.136 118.618 119.800 -0.076 0.000 2.123 67 Q HA -0.161 4.197 4.340 0.030 0.000 0.199 67 Q C 2.137 178.116 176.000 -0.035 0.000 0.966 67 Q CA 1.399 57.169 55.803 -0.056 0.000 0.845 67 Q CB -0.117 28.593 28.738 -0.046 0.000 0.907 67 Q HN 0.864 nan 8.270 nan 0.000 0.439 68 E N 0.191 120.386 120.200 -0.008 0.000 2.077 68 E HA -0.170 4.198 4.350 0.030 0.000 0.193 68 E C 1.838 178.476 176.600 0.064 0.000 0.989 68 E CA 1.199 57.637 56.400 0.064 0.000 0.800 68 E CB 0.208 30.019 29.700 0.185 0.000 0.746 68 E HN 0.124 nan 8.360 nan 0.000 0.452 69 V N 0.060 119.977 119.914 0.004 0.000 2.667 69 V HA -0.017 4.120 4.120 0.030 0.000 0.252 69 V C 1.426 177.467 176.094 -0.087 0.000 1.065 69 V CA 1.149 63.449 62.300 -0.000 0.000 1.083 69 V CB -0.366 31.390 31.823 -0.111 0.000 0.692 69 V HN 0.597 nan 8.190 nan 0.000 0.468 70 G N 0.974 109.704 108.800 -0.117 0.000 2.303 70 G HA2 -0.184 3.794 3.960 0.030 0.000 0.260 70 G HA3 -0.184 3.794 3.960 0.030 0.000 0.260 70 G C -0.162 174.649 174.900 -0.148 0.000 1.106 70 G CA -0.355 44.683 45.100 -0.102 0.000 0.900 70 G HN 0.275 nan 8.290 nan 0.000 0.495 71 I N -0.023 120.415 120.570 -0.220 0.000 2.598 71 I HA 0.139 4.327 4.170 0.030 0.000 0.284 71 I C 1.556 177.598 176.117 -0.124 0.000 1.140 71 I CA 0.567 61.723 61.300 -0.239 0.000 1.420 71 I CB 0.685 38.492 38.000 -0.322 0.000 1.387 71 I HN 0.376 nan 8.210 nan 0.000 0.553 72 R N 3.803 124.246 120.500 -0.096 0.000 2.446 72 R HA 0.520 4.878 4.340 0.030 0.000 0.254 72 R C 0.020 176.304 176.300 -0.026 0.000 0.918 72 R CA -0.005 56.068 56.100 -0.046 0.000 1.069 72 R CB 0.868 31.147 30.300 -0.035 0.000 1.194 72 R HN 0.735 nan 8.270 nan 0.000 0.534 73 A N 0.794 123.587 122.820 -0.045 0.000 2.612 73 A HA 0.674 5.012 4.320 0.030 0.000 0.293 73 A C -1.795 175.747 177.584 -0.069 0.000 1.075 73 A CA -0.641 51.378 52.037 -0.031 0.000 0.680 73 A CB 1.661 20.653 19.000 -0.013 0.000 1.279 73 A HN 0.109 nan 8.150 nan 0.000 0.411 74 M N 2.091 121.643 119.600 -0.080 0.000 2.386 74 M HA 0.587 5.085 4.480 0.030 0.000 0.293 74 M C -2.747 173.490 176.300 -0.106 0.000 1.120 74 M CA -1.797 53.422 55.300 -0.136 0.000 0.909 74 M CB 2.649 35.099 32.600 -0.249 0.000 1.661 74 M HN 0.550 nan 8.290 nan 0.000 0.452 75 P HA 0.349 nan 4.420 nan 0.000 0.276 75 P C -1.306 175.870 177.300 -0.207 0.000 1.244 75 P CA -0.231 62.749 63.100 -0.201 0.000 0.801 75 P CB 0.956 32.491 31.700 -0.275 0.000 1.006 76 T N 1.555 115.942 114.554 -0.278 0.000 2.881 76 T HA 0.509 4.877 4.350 0.030 0.000 0.290 76 T C -0.777 173.739 174.700 -0.306 0.000 1.000 76 T CA -0.092 61.903 62.100 -0.176 0.000 0.978 76 T CB 0.386 69.196 68.868 -0.097 0.000 0.997 76 T HN 0.090 nan 8.240 nan 0.000 0.443 77 F N 2.196 122.185 119.950 0.064 0.000 2.385 77 F HA 0.589 5.125 4.527 0.014 0.000 0.360 77 F C 0.053 175.878 175.800 0.041 0.000 1.122 77 F CA -0.892 57.105 58.000 -0.006 0.000 1.090 77 F CB 1.197 40.154 39.000 -0.073 0.000 1.150 77 F HN 0.154 nan 8.300 nan 0.000 0.472 78 V N 4.307 124.334 119.914 0.189 0.000 2.495 78 V HA 0.423 4.560 4.120 0.030 0.000 0.298 78 V C -0.538 175.486 176.094 -0.116 0.000 1.031 78 V CA -1.022 61.327 62.300 0.081 0.000 0.871 78 V CB 1.556 33.439 31.823 0.101 0.000 0.988 78 V HN 0.416 nan 8.190 nan 0.000 0.432 79 F N 4.122 123.941 119.950 -0.218 0.000 2.421 79 F HA 0.769 5.376 4.527 0.133 0.000 0.337 79 F C -0.248 175.279 175.800 -0.455 0.000 1.105 79 F CA -0.519 57.361 58.000 -0.200 0.000 1.049 79 F CB 1.360 40.173 39.000 -0.312 0.000 1.139 79 F HN 0.284 nan 8.300 nan 0.000 0.479 80 F N 1.454 121.474 119.950 0.115 0.000 2.588 80 F HA 0.636 5.199 4.527 0.060 0.000 0.314 80 F C -0.429 175.379 175.800 0.012 0.000 1.069 80 F CA -1.148 56.876 58.000 0.040 0.000 0.931 80 F CB 2.395 41.388 39.000 -0.011 0.000 1.260 80 F HN 0.230 nan 8.300 nan 0.000 0.465 81 K N 1.415 121.923 120.400 0.181 0.000 2.561 81 K HA 0.290 4.628 4.320 0.030 0.000 0.254 81 K C -0.908 175.733 176.600 0.069 0.000 0.942 81 K CA -0.567 55.779 56.287 0.098 0.000 0.818 81 K CB 1.076 33.614 32.500 0.064 0.000 1.306 81 K HN 0.686 nan 8.250 nan 0.000 0.435 82 N N 2.284 121.004 118.700 0.034 0.000 2.721 82 N HA -0.208 4.550 4.740 0.030 0.000 0.249 82 N C 0.432 175.947 175.510 0.009 0.000 1.072 82 N CA 1.711 54.768 53.050 0.012 0.000 0.710 82 N CB -1.195 37.303 38.487 0.018 0.000 0.993 82 N HN 1.112 nan 8.380 nan 0.000 0.547 83 G N -1.537 107.260 108.800 -0.005 0.000 2.162 83 G HA2 -0.324 3.654 3.960 0.030 0.000 0.260 83 G HA3 -0.324 3.654 3.960 0.030 0.000 0.260 83 G C -0.218 174.735 174.900 0.090 0.000 0.976 83 G CA 0.692 45.780 45.100 -0.020 0.000 0.655 83 G HN 0.484 nan 8.290 nan 0.000 0.533 84 Q N -0.284 119.602 119.800 0.143 0.000 2.342 84 Q HA 0.495 4.853 4.340 0.030 0.000 0.267 84 Q C -0.094 175.995 176.000 0.148 0.000 1.038 84 Q CA -0.910 54.980 55.803 0.145 0.000 0.832 84 Q CB 1.909 30.687 28.738 0.065 0.000 1.323 84 Q HN 0.427 nan 8.270 nan 0.000 0.448 85 K N 2.591 123.013 120.400 0.038 0.000 2.383 85 K HA 0.157 4.495 4.320 0.030 0.000 0.286 85 K C 0.774 177.276 176.600 -0.163 0.000 1.051 85 K CA 0.114 56.236 56.287 -0.275 0.000 0.974 85 K CB 0.147 32.511 32.500 -0.226 0.000 0.968 85 K HN 0.766 nan 8.250 nan 0.000 0.475 86 I N -0.646 119.804 120.570 -0.201 0.000 4.187 86 I HA 0.390 4.578 4.170 0.030 0.000 0.326 86 I C -0.263 175.761 176.117 -0.155 0.000 1.302 86 I CA -0.315 60.898 61.300 -0.145 0.000 1.196 86 I CB 0.538 38.443 38.000 -0.158 0.000 1.095 86 I HN 0.429 nan 8.210 nan 0.000 0.411 87 D N -0.009 120.308 120.400 -0.138 0.000 2.683 87 D HA 0.458 5.115 4.640 0.030 0.000 0.246 87 D C -1.409 174.961 176.300 0.117 0.000 1.238 87 D CA 0.047 54.025 54.000 -0.036 0.000 0.759 87 D CB 2.561 43.270 40.800 -0.152 0.000 1.349 87 D HN 0.001 nan 8.370 nan 0.000 0.426 88 T N 0.411 115.052 114.554 0.146 0.000 2.952 88 T HA 0.558 4.925 4.350 0.030 0.000 0.305 88 T C -1.106 173.726 174.700 0.220 0.000 1.064 88 T CA -0.482 61.727 62.100 0.182 0.000 1.008 88 T CB 1.647 70.553 68.868 0.063 0.000 1.078 88 T HN 0.137 nan 8.240 nan 0.000 0.459 89 V N 3.229 123.326 119.914 0.305 0.000 2.443 89 V HA 0.462 4.600 4.120 0.030 0.000 0.293 89 V C -0.247 176.017 176.094 0.284 0.000 1.021 89 V CA -0.754 61.718 62.300 0.286 0.000 0.848 89 V CB 1.791 33.816 31.823 0.336 0.000 0.998 89 V HN 0.738 nan 8.190 nan 0.000 0.424 90 V N 4.908 124.930 119.914 0.179 0.000 2.439 90 V HA 0.894 5.031 4.120 0.030 0.000 0.282 90 V C 0.836 177.020 176.094 0.150 0.000 1.039 90 V CA 0.840 63.219 62.300 0.132 0.000 0.913 90 V CB 0.780 32.645 31.823 0.070 0.000 0.983 90 V HN 1.326 nan 8.190 nan 0.000 0.460 91 G N 4.232 113.119 108.800 0.144 0.000 2.728 91 G HA2 0.173 4.151 3.960 0.030 0.000 0.294 91 G HA3 0.173 4.151 3.960 0.030 0.000 0.294 91 G C 0.026 175.053 174.900 0.211 0.000 1.342 91 G CA -0.281 44.900 45.100 0.134 0.000 0.866 91 G HN 1.689 nan 8.290 nan 0.000 0.534 92 A N 0.339 123.249 122.820 0.150 0.000 3.004 92 A HA 0.538 4.875 4.320 0.030 0.000 0.286 92 A C 0.262 177.913 177.584 0.111 0.000 1.632 92 A CA 0.784 52.912 52.037 0.151 0.000 1.339 92 A CB -0.095 18.970 19.000 0.108 0.000 1.136 92 A HN 0.771 nan 8.150 nan 0.000 0.577 93 D N 3.146 123.615 120.400 0.114 0.000 2.432 93 D HA 0.255 4.912 4.640 0.030 0.000 0.265 93 D C -1.746 174.578 176.300 0.041 0.000 1.160 93 D CA -1.733 52.311 54.000 0.073 0.000 0.911 93 D CB 1.520 42.368 40.800 0.080 0.000 1.052 93 D HN 0.212 nan 8.370 nan 0.000 0.508 94 P HA -0.148 nan 4.420 nan 0.000 0.217 94 P C 1.360 178.667 177.300 0.011 0.000 1.150 94 P CA 0.878 63.987 63.100 0.015 0.000 0.832 94 P CB 0.242 31.957 31.700 0.025 0.000 0.787 95 S N 0.167 115.877 115.700 0.018 0.000 2.368 95 S HA -0.087 4.401 4.470 0.030 0.000 0.224 95 S C 2.034 176.643 174.600 0.015 0.000 1.029 95 S CA 0.799 59.007 58.200 0.014 0.000 0.988 95 S CB -0.912 62.296 63.200 0.013 0.000 0.838 95 S HN 0.114 nan 8.310 nan 0.000 0.462 96 K N 0.508 120.922 120.400 0.022 0.000 2.097 96 K HA 0.048 4.386 4.320 0.030 0.000 0.205 96 K C 2.128 178.751 176.600 0.037 0.000 1.050 96 K CA 1.147 57.452 56.287 0.030 0.000 0.938 96 K CB -0.455 32.074 32.500 0.048 0.000 0.718 96 K HN 0.320 nan 8.250 nan 0.000 0.442 97 L N 1.720 122.951 121.223 0.013 0.000 2.017 97 L HA -0.217 4.141 4.340 0.030 0.000 0.208 97 L C 2.451 179.354 176.870 0.055 0.000 1.073 97 L CA 1.855 56.684 54.840 -0.018 0.000 0.745 97 L CB -0.636 41.292 42.059 -0.220 0.000 0.894 97 L HN 0.079 nan 8.230 nan 0.000 0.432 98 Q N -0.115 119.706 119.800 0.035 0.000 2.084 98 Q HA -0.137 4.221 4.340 0.030 0.000 0.202 98 Q C 2.150 178.172 176.000 0.037 0.000 0.978 98 Q CA 2.221 58.054 55.803 0.052 0.000 0.844 98 Q CB -0.575 28.182 28.738 0.031 0.000 0.898 98 Q HN 0.600 nan 8.270 nan 0.000 0.426 99 A N 0.227 123.053 122.820 0.010 0.000 1.908 99 A HA -0.081 4.257 4.320 0.030 0.000 0.218 99 A C 2.281 179.820 177.584 -0.075 0.000 1.181 99 A CA 2.038 54.058 52.037 -0.028 0.000 0.627 99 A CB -1.160 17.821 19.000 -0.032 0.000 0.818 99 A HN 0.533 nan 8.150 nan 0.000 0.445 100 A N -0.277 122.512 122.820 -0.052 0.000 1.929 100 A HA -0.001 4.337 4.320 0.030 0.000 0.216 100 A C 2.102 179.601 177.584 -0.143 0.000 1.176 100 A CA 1.346 53.273 52.037 -0.184 0.000 0.628 100 A CB -0.547 18.385 19.000 -0.114 0.000 0.816 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 I N -0.344 120.315 120.570 0.148 0.000 2.226 101 I HA -0.230 3.958 4.170 0.030 0.000 0.245 101 I C 2.542 178.721 176.117 0.104 0.000 1.100 101 I CA 1.747 63.201 61.300 0.257 0.000 1.374 101 I CB -0.517 37.657 38.000 0.290 0.000 1.057 101 I HN 0.249 nan 8.210 nan 0.000 0.413 102 T N -0.324 114.245 114.554 0.026 0.000 2.777 102 T HA -0.250 4.118 4.350 0.030 0.000 0.266 102 T C 1.787 176.435 174.700 -0.086 0.000 1.040 102 T CA 1.508 63.602 62.100 -0.011 0.000 1.141 102 T CB -0.239 68.618 68.868 -0.020 0.000 0.868 102 T HN 0.271 nan 8.240 nan 0.000 0.444 103 Q N 0.926 120.598 119.800 -0.213 0.000 2.061 103 Q HA -0.176 4.182 4.340 0.030 0.000 0.204 103 Q C 1.722 177.491 176.000 -0.385 0.000 0.984 103 Q CA 1.727 57.307 55.803 -0.371 0.000 0.846 103 Q CB -0.358 27.998 28.738 -0.637 0.000 0.902 103 Q HN 0.614 nan 8.270 nan 0.000 0.421 104 H N -0.921 118.083 119.070 -0.111 0.000 2.539 104 H HA 0.224 4.726 4.556 -0.089 0.000 0.267 104 H C 1.157 176.504 175.328 0.031 0.000 0.982 104 H CA 0.954 56.964 56.048 -0.065 0.000 1.146 104 H CB 0.300 29.982 29.762 -0.134 0.000 1.382 104 H HN 0.424 nan 8.280 nan 0.000 0.577 105 S N -0.616 115.147 115.700 0.106 0.000 2.557 105 S HA 0.434 4.922 4.470 0.030 0.000 0.223 105 S C 1.150 175.787 174.600 0.061 0.000 0.969 105 S CA -0.201 58.064 58.200 0.108 0.000 0.927 105 S CB 0.359 63.634 63.200 0.125 0.000 0.806 105 S HN 0.321 nan 8.310 nan 0.000 0.489 106 A N 0.000 122.839 122.820 0.031 0.000 2.254 106 A HA 0.000 4.338 4.320 0.030 0.000 0.244 106 A CA 0.000 52.046 52.037 0.015 0.000 0.836 106 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486