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 3dz7_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQQP XXXQGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.687 177.584 0.172 0.000 1.274 4 A CA 0.000 52.104 52.037 0.112 0.000 0.836 4 A CB 0.000 19.053 19.000 0.088 0.000 0.831 5 H N 1.456 120.590 119.070 0.107 0.000 2.928 5 H HA 0.473 5.039 4.556 0.017 0.000 0.338 5 H C -1.343 174.121 175.328 0.227 0.000 1.047 5 H CA 1.423 57.553 56.048 0.137 0.000 1.435 5 H CB 0.429 30.245 29.762 0.090 0.000 1.428 5 H HN 0.740 nan 8.280 nan 0.000 0.590 6 F N 5.979 125.632 119.950 -0.495 0.000 2.641 6 F HA 0.391 4.928 4.527 0.016 0.000 0.308 6 F C -2.311 173.303 175.800 -0.310 0.000 1.105 6 F CA -0.992 56.815 58.000 -0.323 0.000 0.964 6 F CB 1.418 40.337 39.000 -0.136 0.000 1.294 6 F HN 0.458 nan 8.300 nan 0.000 0.442 7 F N 4.153 123.281 119.950 -1.371 0.000 2.561 7 F HA 0.467 5.008 4.527 0.023 0.000 0.313 7 F C -1.106 174.010 175.800 -1.140 0.000 1.126 7 F CA -0.572 56.879 58.000 -0.915 0.000 0.918 7 F CB 1.605 40.321 39.000 -0.474 0.000 1.199 7 F HN 0.520 nan 8.300 nan 0.000 0.444 8 E N 3.389 122.802 120.200 -1.310 0.000 1.963 8 E HA 0.348 4.715 4.350 0.028 0.000 0.274 8 E C 0.868 177.117 176.600 -0.585 0.000 1.061 8 E CA 0.247 56.232 56.400 -0.691 0.000 0.847 8 E CB 0.876 30.394 29.700 -0.303 0.000 1.083 8 E HN 0.788 nan 8.360 nan 0.000 0.402 9 G N 3.210 111.905 108.800 -0.174 0.000 2.448 9 G HA2 -0.140 3.836 3.960 0.028 0.000 0.218 9 G HA3 -0.140 3.836 3.960 0.028 0.000 0.218 9 G C 0.589 175.495 174.900 0.009 0.000 1.135 9 G CA 0.212 45.355 45.100 0.071 0.000 0.784 9 G HN 0.510 nan 8.290 nan 0.000 0.543 10 T N 2.102 116.641 114.554 -0.026 0.000 2.822 10 T HA 0.241 4.608 4.350 0.028 0.000 0.288 10 T C -0.014 174.674 174.700 -0.021 0.000 0.991 10 T CA 0.505 62.599 62.100 -0.009 0.000 1.176 10 T CB 0.759 69.626 68.868 -0.000 0.000 0.951 10 T HN 0.375 nan 8.240 nan 0.000 0.526 11 E N 2.221 122.419 120.200 -0.003 0.000 2.250 11 E HA 0.426 4.792 4.350 0.028 0.000 0.265 11 E C -0.207 176.391 176.600 -0.004 0.000 1.033 11 E CA -0.844 55.554 56.400 -0.003 0.000 0.888 11 E CB 1.076 30.782 29.700 0.010 0.000 1.151 11 E HN 0.416 nan 8.360 nan 0.000 0.412 12 K N 1.145 121.542 120.400 -0.005 0.000 2.213 12 K HA 0.453 4.789 4.320 0.028 0.000 0.270 12 K C -1.190 175.410 176.600 -0.000 0.000 1.002 12 K CA -0.813 55.472 56.287 -0.003 0.000 0.868 12 K CB 1.093 33.590 32.500 -0.005 0.000 1.093 12 K HN 0.197 nan 8.250 nan 0.000 0.454 13 L N 4.433 125.658 121.223 0.003 0.000 2.356 13 L HA 0.488 4.845 4.340 0.028 0.000 0.277 13 L C -1.780 175.093 176.870 0.005 0.000 0.996 13 L CA -0.888 53.954 54.840 0.003 0.000 0.822 13 L CB 1.447 43.511 42.059 0.007 0.000 1.256 13 L HN 0.551 nan 8.230 nan 0.000 0.413 14 L N 4.624 125.847 121.223 0.000 0.000 2.356 14 L HA 0.639 4.996 4.340 0.028 0.000 0.277 14 L C -0.999 175.868 176.870 -0.005 0.000 0.996 14 L CA 0.032 54.874 54.840 0.003 0.000 0.822 14 L CB 1.665 43.728 42.059 0.006 0.000 1.256 14 L HN 0.795 nan 8.230 nan 0.000 0.413 15 E N 4.068 124.271 120.200 0.005 0.000 2.246 15 E HA 0.682 5.048 4.350 0.028 0.000 0.266 15 E C -1.984 174.613 176.600 -0.006 0.000 0.880 15 E CA -0.679 55.717 56.400 -0.006 0.000 0.762 15 E CB 1.930 31.663 29.700 0.054 0.000 1.180 15 E HN 0.491 nan 8.360 nan 0.000 0.416 16 V N 4.204 124.058 119.914 -0.100 0.000 2.709 16 V HA 0.454 4.590 4.120 0.028 0.000 0.308 16 V C -1.223 174.693 176.094 -0.298 0.000 1.062 16 V CA -0.795 61.386 62.300 -0.199 0.000 0.901 16 V CB 1.415 33.009 31.823 -0.382 0.000 1.003 16 V HN 0.667 nan 8.190 nan 0.000 0.425 17 W N 3.604 124.718 121.300 -0.310 0.000 2.475 17 W HA 0.759 5.435 4.660 0.027 0.000 0.317 17 W C -0.502 175.856 176.519 -0.269 0.000 1.046 17 W CA -0.429 56.821 57.345 -0.159 0.000 1.215 17 W CB 1.298 30.715 29.460 -0.072 0.000 1.335 17 W HN 0.364 nan 8.180 nan 0.000 0.471 18 F N 2.098 122.166 119.950 0.197 0.000 2.450 18 F HA 0.708 5.251 4.527 0.027 0.000 0.328 18 F C 0.855 176.734 175.800 0.132 0.000 1.068 18 F CA -0.473 57.607 58.000 0.134 0.000 1.007 18 F CB 1.736 40.784 39.000 0.080 0.000 1.251 18 F HN 0.258 nan 8.300 nan 0.000 0.492 19 S N 0.547 116.439 115.700 0.320 0.000 2.611 19 S HA 0.596 5.083 4.470 0.028 0.000 0.268 19 S C -1.455 173.237 174.600 0.155 0.000 1.156 19 S CA -1.253 57.064 58.200 0.196 0.000 0.817 19 S CB 2.140 65.424 63.200 0.141 0.000 1.122 19 S HN 0.746 nan 8.310 nan 0.000 0.466 20 R N 0.487 121.050 120.500 0.105 0.000 2.437 20 R HA 0.407 4.764 4.340 0.028 0.000 0.310 20 R C 0.962 177.298 176.300 0.060 0.000 0.955 20 R CA -0.521 55.624 56.100 0.076 0.000 0.851 20 R CB 1.452 31.786 30.300 0.057 0.000 1.161 20 R HN 0.925 nan 8.270 nan 0.000 0.446 21 Q N 2.092 121.924 119.800 0.053 0.000 2.135 21 Q HA -0.212 4.145 4.340 0.028 0.000 0.204 21 Q C -0.313 175.707 176.000 0.032 0.000 0.981 21 Q CA 1.854 57.681 55.803 0.041 0.000 0.856 21 Q CB 0.152 28.911 28.738 0.036 0.000 0.902 21 Q HN 0.778 nan 8.270 nan 0.000 0.425 22 Q N -0.515 119.303 119.800 0.030 0.000 2.451 22 Q HA -0.124 4.232 4.340 0.028 0.000 0.284 22 Q C -2.270 173.741 176.000 0.019 0.000 1.326 22 Q CA -0.072 55.745 55.803 0.024 0.000 0.762 22 Q CB -1.137 27.616 28.738 0.024 0.000 1.160 22 Q HN 0.376 nan 8.270 nan 0.000 0.419 28 G N 0.919 109.709 108.800 -0.016 0.000 2.796 28 G HA2 -0.255 3.721 3.960 0.028 0.000 0.571 28 G HA3 -0.255 3.721 3.960 0.028 0.000 0.571 28 G C 0.475 175.364 174.900 -0.019 0.000 1.370 28 G CA 0.926 46.011 45.100 -0.025 0.000 0.856 28 G HN 0.703 nan 8.290 nan 0.000 0.538 29 S N -0.938 114.747 115.700 -0.025 0.000 2.436 29 S HA 0.345 4.831 4.470 0.028 0.000 0.228 29 S C 2.491 177.088 174.600 -0.005 0.000 1.014 29 S CA 1.571 59.762 58.200 -0.015 0.000 0.950 29 S CB -0.069 63.119 63.200 -0.019 0.000 0.784 29 S HN 2.915 nan 8.310 nan 0.000 0.504 30 G N 0.805 109.601 108.800 -0.008 0.000 2.143 30 G HA2 -0.192 3.784 3.960 0.028 0.000 0.248 30 G HA3 -0.192 3.784 3.960 0.028 0.000 0.248 30 G C -0.352 174.557 174.900 0.015 0.000 0.991 30 G CA 0.314 45.419 45.100 0.009 0.000 0.689 30 G HN 0.718 nan 8.290 nan 0.000 0.522 31 D N -0.774 119.627 120.400 0.002 0.000 2.890 31 D HA 0.354 5.010 4.640 0.028 0.000 0.233 31 D C 1.492 177.795 176.300 0.005 0.000 1.306 31 D CA -0.715 53.294 54.000 0.015 0.000 0.929 31 D CB 1.025 41.839 40.800 0.023 0.000 1.512 31 D HN -0.031 nan 8.370 nan 0.000 0.568 32 L N 2.784 124.019 121.223 0.019 0.000 2.191 32 L HA -0.065 4.292 4.340 0.028 0.000 0.212 32 L C 2.210 179.160 176.870 0.132 0.000 1.103 32 L CA 0.817 55.685 54.840 0.047 0.000 0.769 32 L CB -0.088 42.024 42.059 0.089 0.000 0.908 32 L HN 0.256 nan 8.230 nan 0.000 0.438 33 R N -0.777 119.794 120.500 0.118 0.000 2.328 33 R HA -0.081 4.275 4.340 0.028 0.000 0.207 33 R C 1.979 178.346 176.300 0.113 0.000 1.056 33 R CA 1.134 57.325 56.100 0.152 0.000 1.016 33 R CB -0.379 29.983 30.300 0.104 0.000 0.872 33 R HN 0.309 nan 8.270 nan 0.000 0.471 34 T N 0.995 115.578 114.554 0.049 0.000 2.995 34 T HA 0.053 4.419 4.350 0.028 0.000 0.269 34 T C 0.901 175.577 174.700 -0.040 0.000 1.091 34 T CA 0.463 62.565 62.100 0.003 0.000 1.128 34 T CB 0.007 68.861 68.868 -0.024 0.000 0.891 34 T HN 0.108 nan 8.240 nan 0.000 0.492 35 I N 3.231 123.753 120.570 -0.079 0.000 2.662 35 I HA 0.077 4.264 4.170 0.028 0.000 0.285 35 I C -2.163 173.807 176.117 -0.244 0.000 1.161 35 I CA -1.823 59.305 61.300 -0.286 0.000 1.415 35 I CB 0.276 37.914 38.000 -0.604 0.000 1.385 35 I HN -0.020 nan 8.210 nan 0.000 0.552 36 P HA 0.046 nan 4.420 nan 0.000 0.269 36 P C 0.399 177.637 177.300 -0.104 0.000 1.215 36 P CA -0.444 62.587 63.100 -0.115 0.000 0.780 36 P CB 0.612 32.247 31.700 -0.108 0.000 0.898 37 R N 2.454 123.008 120.500 0.091 0.000 2.091 37 R HA -0.170 4.187 4.340 0.028 0.000 0.238 37 R C 1.915 178.277 176.300 0.103 0.000 1.136 37 R CA 2.565 58.791 56.100 0.211 0.000 0.959 37 R CB -1.493 28.925 30.300 0.196 0.000 0.856 37 R HN 0.544 nan 8.270 nan 0.000 0.437 38 S N 0.148 115.861 115.700 0.020 0.000 2.383 38 S HA -0.141 4.345 4.470 0.028 0.000 0.229 38 S C 1.595 176.168 174.600 -0.045 0.000 1.030 38 S CA 1.211 59.408 58.200 -0.004 0.000 1.002 38 S CB -0.340 62.847 63.200 -0.021 0.000 0.829 38 S HN 0.390 nan 8.310 nan 0.000 0.467 39 E N 0.694 120.805 120.200 -0.149 0.000 2.107 39 E HA -0.039 4.328 4.350 0.028 0.000 0.191 39 E C 1.689 178.186 176.600 -0.170 0.000 0.982 39 E CA 0.798 57.056 56.400 -0.237 0.000 0.809 39 E CB -0.362 29.080 29.700 -0.430 0.000 0.756 39 E HN 0.807 nan 8.360 nan 0.000 0.459 40 W N 1.742 122.997 121.300 -0.074 0.000 2.388 40 W HA -0.134 4.543 4.660 0.028 0.000 0.294 40 W C 1.945 178.410 176.519 -0.090 0.000 1.212 40 W CA 0.261 57.534 57.345 -0.120 0.000 1.271 40 W CB -0.004 29.328 29.460 -0.213 0.000 1.126 40 W HN 0.009 nan 8.180 nan 0.000 0.535 41 D N 0.501 121.000 120.400 0.164 0.000 2.097 41 D HA -0.178 4.479 4.640 0.028 0.000 0.195 41 D C 2.015 178.352 176.300 0.061 0.000 0.989 41 D CA 1.461 55.517 54.000 0.093 0.000 0.827 41 D CB -0.599 40.243 40.800 0.070 0.000 0.966 41 D HN 0.174 nan 8.370 nan 0.000 0.456 42 I N 0.665 121.257 120.570 0.037 0.000 2.179 42 I HA -0.216 3.970 4.170 0.028 0.000 0.242 42 I C 2.601 178.736 176.117 0.031 0.000 1.088 42 I CA 0.555 61.865 61.300 0.017 0.000 1.357 42 I CB -0.205 37.787 38.000 -0.013 0.000 1.051 42 I HN -0.007 nan 8.210 nan 0.000 0.409 43 L N 0.705 121.957 121.223 0.049 0.000 2.042 43 L HA -0.240 4.117 4.340 0.028 0.000 0.210 43 L C 2.490 179.405 176.870 0.075 0.000 1.076 43 L CA 1.609 56.493 54.840 0.073 0.000 0.749 43 L CB -0.178 41.967 42.059 0.143 0.000 0.893 43 L HN 0.200 nan 8.230 nan 0.000 0.432 44 L N -0.351 120.921 121.223 0.082 0.000 2.083 44 L HA -0.249 4.107 4.340 0.028 0.000 0.209 44 L C 2.693 179.585 176.870 0.038 0.000 1.083 44 L CA 1.421 56.292 54.840 0.050 0.000 0.752 44 L CB -0.562 41.520 42.059 0.038 0.000 0.899 44 L HN 0.299 nan 8.230 nan 0.000 0.433 45 K N -0.073 120.349 120.400 0.037 0.000 2.020 45 K HA -0.246 4.091 4.320 0.028 0.000 0.212 45 K C 1.815 178.431 176.600 0.026 0.000 1.050 45 K CA 1.814 58.119 56.287 0.029 0.000 0.929 45 K CB -0.255 32.260 32.500 0.025 0.000 0.714 45 K HN 0.330 nan 8.250 nan 0.000 0.443 46 D N 0.320 120.736 120.400 0.026 0.000 2.133 46 D HA -0.162 4.495 4.640 0.028 0.000 0.195 46 D C 1.737 178.051 176.300 0.024 0.000 0.997 46 D CA 1.373 55.388 54.000 0.024 0.000 0.840 46 D CB 0.119 40.933 40.800 0.024 0.000 0.947 46 D HN -0.018 nan 8.370 nan 0.000 0.452 47 V N 0.177 120.107 119.914 0.026 0.000 2.913 47 V HA -0.167 3.970 4.120 0.028 0.000 0.260 47 V C 0.728 176.835 176.094 0.022 0.000 1.098 47 V CA 0.888 63.201 62.300 0.022 0.000 1.121 47 V CB -0.460 31.376 31.823 0.021 0.000 0.714 47 V HN 0.340 nan 8.190 nan 0.000 0.487 48 Q N -1.115 118.700 119.800 0.025 0.000 2.488 48 Q HA -0.186 4.170 4.340 0.028 0.000 0.279 48 Q C -0.110 175.911 176.000 0.035 0.000 1.174 48 Q CA 0.515 56.335 55.803 0.029 0.000 0.888 48 Q CB -1.993 26.761 28.738 0.027 0.000 1.254 48 Q HN 0.889 nan 8.270 nan 0.000 0.475 49 C N -2.450 116.869 119.300 0.032 0.000 3.291 49 C HA 0.958 5.435 4.460 0.028 0.000 0.316 49 C C -0.060 174.948 174.990 0.029 0.000 1.391 49 C CA 0.026 59.065 59.018 0.035 0.000 1.394 49 C CB 2.294 30.054 27.740 0.034 0.000 1.744 49 C HN 0.570 nan 8.230 nan 0.000 0.461 50 S N 0.028 115.746 115.700 0.029 0.000 2.607 50 S HA 0.745 5.232 4.470 0.028 0.000 0.273 50 S C -1.046 173.573 174.600 0.033 0.000 1.148 50 S CA -0.728 57.490 58.200 0.030 0.000 0.833 50 S CB 0.788 64.009 63.200 0.035 0.000 1.130 50 S HN 0.928 nan 8.310 nan 0.000 0.470 51 I N 1.957 122.554 120.570 0.044 0.000 2.496 51 I HA 0.232 4.418 4.170 0.028 0.000 0.285 51 I C 1.016 177.175 176.117 0.069 0.000 1.080 51 I CA -0.356 60.990 61.300 0.076 0.000 1.404 51 I CB 0.703 38.783 38.000 0.133 0.000 1.403 51 I HN 0.780 nan 8.210 nan 0.000 0.539 52 I N 1.940 122.546 120.570 0.060 0.000 4.288 52 I HA 0.294 4.480 4.170 0.028 0.000 0.331 52 I C 0.366 176.501 176.117 0.031 0.000 1.322 52 I CA -0.067 61.255 61.300 0.038 0.000 1.149 52 I CB 0.464 38.476 38.000 0.021 0.000 1.112 52 I HN 0.559 nan 8.210 nan 0.000 0.403 53 S N 0.440 116.163 115.700 0.038 0.000 2.543 53 S HA 0.744 5.230 4.470 0.028 0.000 0.274 53 S C -1.035 173.542 174.600 -0.038 0.000 1.149 53 S CA -0.582 57.619 58.200 0.001 0.000 0.866 53 S CB 2.264 65.454 63.200 -0.017 0.000 1.111 53 S HN 0.015 nan 8.310 nan 0.000 0.457 54 V N 1.433 121.280 119.914 -0.111 0.000 2.709 54 V HA 0.802 4.938 4.120 0.028 0.000 0.308 54 V C -0.574 175.379 176.094 -0.236 0.000 1.062 54 V CA -0.504 61.617 62.300 -0.298 0.000 0.901 54 V CB 2.077 33.693 31.823 -0.345 0.000 1.003 54 V HN 1.052 nan 8.190 nan 0.000 0.425 55 T N 4.139 118.523 114.554 -0.284 0.000 2.937 55 T HA 0.478 4.844 4.350 0.028 0.000 0.297 55 T C -0.689 173.896 174.700 -0.192 0.000 0.991 55 T CA -0.748 61.244 62.100 -0.180 0.000 0.990 55 T CB 1.279 70.072 68.868 -0.125 0.000 0.991 55 T HN 0.627 nan 8.240 nan 0.000 0.440 56 K N 2.141 122.458 120.400 -0.138 0.000 2.207 56 K HA 0.772 5.108 4.320 0.028 0.000 0.255 56 K C 0.112 176.673 176.600 -0.065 0.000 0.941 56 K CA -0.916 55.307 56.287 -0.107 0.000 0.825 56 K CB 1.765 34.214 32.500 -0.085 0.000 1.119 56 K HN 0.707 nan 8.250 nan 0.000 0.430 57 T N -2.532 111.992 114.554 -0.050 0.000 2.887 57 T HA 0.221 4.587 4.350 0.028 0.000 0.292 57 T C 0.390 175.079 174.700 -0.019 0.000 1.087 57 T CA -0.830 61.251 62.100 -0.031 0.000 1.009 57 T CB 1.267 70.118 68.868 -0.029 0.000 1.203 57 T HN 0.346 nan 8.240 nan 0.000 0.518 58 D N 0.310 120.704 120.400 -0.010 0.000 2.149 58 D HA -0.063 4.593 4.640 0.028 0.000 0.198 58 D C 1.621 177.922 176.300 0.003 0.000 0.990 58 D CA 1.368 55.367 54.000 -0.002 0.000 0.839 58 D CB 0.106 40.907 40.800 0.002 0.000 0.948 58 D HN 0.589 nan 8.370 nan 0.000 0.460 59 K N -0.284 120.116 120.400 0.001 0.000 2.323 59 K HA 0.063 4.400 4.320 0.028 0.000 0.197 59 K C 0.953 177.552 176.600 -0.001 0.000 1.043 59 K CA 0.249 56.540 56.287 0.006 0.000 0.997 59 K CB 0.516 33.023 32.500 0.010 0.000 0.807 59 K HN 0.306 nan 8.250 nan 0.000 0.497 60 Q N 0.083 119.876 119.800 -0.011 0.000 2.575 60 Q HA 0.329 4.685 4.340 0.028 0.000 0.290 60 Q C -1.739 174.239 176.000 -0.036 0.000 0.963 60 Q CA -0.944 54.848 55.803 -0.018 0.000 0.783 60 Q CB 1.540 30.261 28.738 -0.028 0.000 1.467 60 Q HN -0.113 nan 8.270 nan 0.000 0.402 61 E N 0.301 120.481 120.200 -0.034 0.000 2.187 61 E HA 0.697 5.064 4.350 0.028 0.000 0.268 61 E C -1.365 175.155 176.600 -0.133 0.000 0.896 61 E CA -0.947 55.389 56.400 -0.107 0.000 0.766 61 E CB 2.162 31.823 29.700 -0.065 0.000 1.142 61 E HN 0.627 nan 8.360 nan 0.000 0.408 62 A N 3.159 125.826 122.820 -0.255 0.000 2.342 62 A HA 0.662 4.999 4.320 0.028 0.000 0.323 62 A C -1.565 175.813 177.584 -0.343 0.000 1.125 62 A CA -0.523 51.411 52.037 -0.172 0.000 0.785 62 A CB 0.514 19.453 19.000 -0.102 0.000 1.221 62 A HN 0.545 nan 8.150 nan 0.000 0.463 63 Y N 0.690 120.923 120.300 -0.111 0.000 2.425 63 Y HA 0.515 5.081 4.550 0.027 0.000 0.344 63 Y C -0.051 175.802 175.900 -0.078 0.000 0.969 63 Y CA -0.932 57.109 58.100 -0.100 0.000 1.052 63 Y CB 2.151 40.524 38.460 -0.146 0.000 1.215 63 Y HN 0.393 nan 8.280 nan 0.000 0.451 64 V N 5.133 125.096 119.914 0.082 0.000 2.427 64 V HA 0.459 4.596 4.120 0.028 0.000 0.286 64 V C -0.105 176.020 176.094 0.052 0.000 1.034 64 V CA -0.728 61.597 62.300 0.041 0.000 0.893 64 V CB 1.053 32.883 31.823 0.011 0.000 0.982 64 V HN 0.591 nan 8.190 nan 0.000 0.452 65 L N 3.240 124.484 121.223 0.035 0.000 2.304 65 L HA 0.840 5.197 4.340 0.028 0.000 0.268 65 L C 0.049 176.935 176.870 0.027 0.000 1.010 65 L CA -0.411 54.447 54.840 0.029 0.000 0.813 65 L CB 1.966 44.034 42.059 0.015 0.000 1.315 65 L HN 0.648 nan 8.230 nan 0.000 0.445 66 S N -0.788 114.930 115.700 0.030 0.000 2.541 66 S HA 0.369 4.856 4.470 0.028 0.000 0.271 66 S C -0.919 173.709 174.600 0.047 0.000 1.133 66 S CA -0.706 57.512 58.200 0.031 0.000 0.876 66 S CB 1.762 64.971 63.200 0.014 0.000 1.105 66 S HN 0.640 nan 8.310 nan 0.000 0.470 67 E N 0.000 120.241 120.200 0.069 0.000 2.725 67 E HA 0.000 4.367 4.350 0.028 0.000 0.291 67 E CA 0.000 56.451 56.400 0.084 0.000 0.976 67 E CB 0.000 29.791 29.700 0.151 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440