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 1i79_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 0.000 177.696 177.584 0.186 0.000 1.274 4 A CA 0.000 52.106 52.037 0.115 0.000 0.836 4 A CB 0.000 19.049 19.000 0.082 0.000 0.831 5 H N 0.333 119.468 119.070 0.108 0.000 2.759 5 H HA 0.734 5.300 4.556 0.016 0.000 0.354 5 H C -2.320 173.144 175.328 0.227 0.000 1.074 5 H CA -0.435 55.695 56.048 0.138 0.000 1.226 5 H CB 1.623 31.441 29.762 0.092 0.000 1.648 5 H HN 0.909 nan 8.280 nan 0.000 0.529 6 F N 5.783 125.454 119.950 -0.465 0.000 2.619 6 F HA 0.497 5.031 4.527 0.012 0.000 0.308 6 F C -2.385 173.260 175.800 -0.258 0.000 1.097 6 F CA -0.894 56.954 58.000 -0.252 0.000 0.953 6 F CB 1.728 40.659 39.000 -0.114 0.000 1.287 6 F HN 0.415 nan 8.300 nan 0.000 0.446 7 F N 4.395 123.564 119.950 -1.301 0.000 2.557 7 F HA 0.435 4.973 4.527 0.018 0.000 0.316 7 F C -0.929 174.156 175.800 -1.192 0.000 1.141 7 F CA -0.593 56.858 58.000 -0.916 0.000 0.922 7 F CB 1.387 40.128 39.000 -0.431 0.000 1.194 7 F HN 0.526 nan 8.300 nan 0.000 0.443 8 E N 3.527 122.971 120.200 -1.260 0.000 1.996 8 E HA 0.330 4.694 4.350 0.023 0.000 0.280 8 E C 0.909 177.196 176.600 -0.522 0.000 1.092 8 E CA 0.319 56.338 56.400 -0.636 0.000 0.862 8 E CB 0.987 30.538 29.700 -0.247 0.000 1.066 8 E HN 0.781 nan 8.360 nan 0.000 0.396 9 G N 3.360 112.063 108.800 -0.161 0.000 2.511 9 G HA2 -0.118 3.856 3.960 0.023 0.000 0.217 9 G HA3 -0.118 3.856 3.960 0.023 0.000 0.217 9 G C 0.507 175.412 174.900 0.008 0.000 1.133 9 G CA 0.118 45.247 45.100 0.048 0.000 0.792 9 G HN 0.516 nan 8.290 nan 0.000 0.539 10 T N 2.177 116.719 114.554 -0.020 0.000 2.831 10 T HA 0.246 4.609 4.350 0.023 0.000 0.291 10 T C -0.031 174.657 174.700 -0.019 0.000 0.981 10 T CA 0.416 62.514 62.100 -0.004 0.000 1.174 10 T CB 0.827 69.700 68.868 0.008 0.000 0.929 10 T HN 0.355 nan 8.240 nan 0.000 0.532 11 E N 2.347 122.546 120.200 -0.002 0.000 2.283 11 E HA 0.370 4.733 4.350 0.023 0.000 0.267 11 E C -0.094 176.504 176.600 -0.005 0.000 1.045 11 E CA -0.741 55.657 56.400 -0.004 0.000 0.884 11 E CB 1.017 30.722 29.700 0.009 0.000 1.106 11 E HN 0.428 nan 8.360 nan 0.000 0.408 12 K N 1.319 121.714 120.400 -0.007 0.000 2.185 12 K HA 0.471 4.804 4.320 0.023 0.000 0.269 12 K C -1.123 175.476 176.600 -0.002 0.000 0.987 12 K CA -0.856 55.428 56.287 -0.005 0.000 0.865 12 K CB 1.112 33.607 32.500 -0.008 0.000 1.090 12 K HN 0.204 nan 8.250 nan 0.000 0.450 13 L N 4.202 125.426 121.223 0.001 0.000 2.381 13 L HA 0.481 4.835 4.340 0.023 0.000 0.274 13 L C -1.826 175.045 176.870 0.003 0.000 0.988 13 L CA -0.881 53.960 54.840 0.002 0.000 0.824 13 L CB 1.526 43.589 42.059 0.006 0.000 1.263 13 L HN 0.561 nan 8.230 nan 0.000 0.410 14 L N 4.492 125.714 121.223 -0.002 0.000 2.356 14 L HA 0.666 5.020 4.340 0.023 0.000 0.277 14 L C -1.017 175.847 176.870 -0.010 0.000 0.996 14 L CA 0.048 54.887 54.840 -0.001 0.000 0.822 14 L CB 1.684 43.744 42.059 0.002 0.000 1.256 14 L HN 0.811 nan 8.230 nan 0.000 0.413 15 E N 4.136 124.335 120.200 -0.002 0.000 2.246 15 E HA 0.672 5.035 4.350 0.023 0.000 0.266 15 E C -2.006 174.579 176.600 -0.024 0.000 0.880 15 E CA -0.688 55.702 56.400 -0.016 0.000 0.762 15 E CB 1.917 31.645 29.700 0.046 0.000 1.180 15 E HN 0.505 nan 8.360 nan 0.000 0.416 16 V N 4.111 123.948 119.914 -0.129 0.000 2.709 16 V HA 0.461 4.595 4.120 0.023 0.000 0.308 16 V C -1.188 174.696 176.094 -0.351 0.000 1.062 16 V CA -0.801 61.356 62.300 -0.238 0.000 0.901 16 V CB 1.425 32.984 31.823 -0.440 0.000 1.003 16 V HN 0.669 nan 8.190 nan 0.000 0.425 17 W N 3.562 124.676 121.300 -0.309 0.000 2.417 17 W HA 0.737 5.411 4.660 0.023 0.000 0.315 17 W C -0.511 175.855 176.519 -0.255 0.000 1.045 17 W CA -0.421 56.828 57.345 -0.160 0.000 1.221 17 W CB 1.297 30.714 29.460 -0.073 0.000 1.309 17 W HN 0.370 nan 8.180 nan 0.000 0.453 18 F N 2.431 122.488 119.950 0.177 0.000 2.403 18 F HA 0.663 5.204 4.527 0.023 0.000 0.326 18 F C 0.896 176.774 175.800 0.130 0.000 1.081 18 F CA -0.403 57.672 58.000 0.125 0.000 1.041 18 F CB 1.632 40.675 39.000 0.071 0.000 1.234 18 F HN 0.243 nan 8.300 nan 0.000 0.503 19 S N 1.114 117.002 115.700 0.312 0.000 2.625 19 S HA 0.628 5.112 4.470 0.023 0.000 0.271 19 S C -1.335 173.358 174.600 0.155 0.000 1.161 19 S CA -1.237 57.080 58.200 0.195 0.000 0.820 19 S CB 2.225 65.510 63.200 0.141 0.000 1.137 19 S HN 0.734 nan 8.310 nan 0.000 0.470 20 R N 0.571 121.135 120.500 0.106 0.000 2.437 20 R HA 0.380 4.734 4.340 0.023 0.000 0.310 20 R C 1.078 177.414 176.300 0.060 0.000 0.955 20 R CA -0.531 55.615 56.100 0.077 0.000 0.851 20 R CB 1.408 31.742 30.300 0.057 0.000 1.161 20 R HN 0.955 nan 8.270 nan 0.000 0.446 21 Q N 2.016 121.848 119.800 0.053 0.000 2.096 21 Q HA -0.310 4.044 4.340 0.023 0.000 0.204 21 Q C 0.316 176.336 176.000 0.032 0.000 0.982 21 Q CA 2.513 58.340 55.803 0.041 0.000 0.850 21 Q CB 0.209 28.968 28.738 0.036 0.000 0.901 21 Q HN 0.791 nan 8.270 nan 0.000 0.422 22 Q N -1.996 117.822 119.800 0.030 0.000 7.550 22 Q HA -0.106 4.248 4.340 0.023 0.000 0.353 22 Q C -1.990 174.021 176.000 0.018 0.000 1.261 22 Q CA 1.127 56.944 55.803 0.024 0.000 0.522 22 Q CB -1.752 27.000 28.738 0.024 0.000 0.181 22 Q HN 0.554 nan 8.270 nan 0.000 0.868 28 G N 0.924 109.713 108.800 -0.017 0.000 2.796 28 G HA2 -0.297 3.677 3.960 0.023 0.000 0.571 28 G HA3 -0.297 3.677 3.960 0.023 0.000 0.571 28 G C 0.313 175.201 174.900 -0.021 0.000 1.370 28 G CA 0.355 45.439 45.100 -0.027 0.000 0.856 28 G HN 0.714 nan 8.290 nan 0.000 0.538 29 S N -0.895 114.789 115.700 -0.027 0.000 2.436 29 S HA 0.348 4.831 4.470 0.023 0.000 0.228 29 S C 2.447 177.043 174.600 -0.006 0.000 1.014 29 S CA 1.536 59.725 58.200 -0.017 0.000 0.950 29 S CB -0.087 63.100 63.200 -0.022 0.000 0.784 29 S HN 2.902 nan 8.310 nan 0.000 0.504 30 G N 0.905 109.699 108.800 -0.010 0.000 2.160 30 G HA2 -0.188 3.786 3.960 0.023 0.000 0.251 30 G HA3 -0.188 3.786 3.960 0.023 0.000 0.251 30 G C -0.362 174.546 174.900 0.014 0.000 1.008 30 G CA 0.324 45.428 45.100 0.007 0.000 0.724 30 G HN 0.729 nan 8.290 nan 0.000 0.514 31 D N -0.870 119.530 120.400 -0.000 0.000 2.764 31 D HA 0.270 4.924 4.640 0.023 0.000 0.227 31 D C 1.461 177.764 176.300 0.005 0.000 1.347 31 D CA -0.697 53.312 54.000 0.014 0.000 0.953 31 D CB 0.803 41.616 40.800 0.023 0.000 1.476 31 D HN -0.021 nan 8.370 nan 0.000 0.585 32 L N 2.765 123.998 121.223 0.017 0.000 2.261 32 L HA -0.068 4.286 4.340 0.023 0.000 0.216 32 L C 2.230 179.182 176.870 0.136 0.000 1.114 32 L CA 0.824 55.691 54.840 0.045 0.000 0.777 32 L CB -0.114 41.996 42.059 0.086 0.000 0.910 32 L HN 0.241 nan 8.230 nan 0.000 0.440 33 R N -0.782 119.791 120.500 0.121 0.000 2.285 33 R HA -0.075 4.279 4.340 0.023 0.000 0.213 33 R C 1.997 178.369 176.300 0.120 0.000 1.068 33 R CA 1.093 57.289 56.100 0.159 0.000 1.004 33 R CB -0.371 29.995 30.300 0.110 0.000 0.873 33 R HN 0.279 nan 8.270 nan 0.000 0.467 34 T N 1.009 115.594 114.554 0.052 0.000 2.995 34 T HA 0.063 4.427 4.350 0.023 0.000 0.269 34 T C 0.867 175.544 174.700 -0.039 0.000 1.091 34 T CA 0.425 62.529 62.100 0.006 0.000 1.128 34 T CB 0.005 68.860 68.868 -0.021 0.000 0.891 34 T HN 0.097 nan 8.240 nan 0.000 0.492 35 I N 3.206 123.730 120.570 -0.077 0.000 2.662 35 I HA 0.068 4.252 4.170 0.023 0.000 0.285 35 I C -2.150 173.821 176.117 -0.242 0.000 1.161 35 I CA -1.803 59.324 61.300 -0.288 0.000 1.415 35 I CB 0.371 38.017 38.000 -0.590 0.000 1.385 35 I HN -0.011 nan 8.210 nan 0.000 0.552 36 P HA 0.073 nan 4.420 nan 0.000 0.272 36 P C 0.308 177.542 177.300 -0.111 0.000 1.223 36 P CA -0.495 62.533 63.100 -0.120 0.000 0.784 36 P CB 0.636 32.269 31.700 -0.111 0.000 0.923 37 R N 2.608 123.164 120.500 0.094 0.000 2.091 37 R HA -0.174 4.180 4.340 0.023 0.000 0.238 37 R C 1.968 178.333 176.300 0.108 0.000 1.136 37 R CA 2.598 58.831 56.100 0.223 0.000 0.959 37 R CB -1.577 28.847 30.300 0.206 0.000 0.856 37 R HN 0.544 nan 8.270 nan 0.000 0.437 38 S N 0.108 115.823 115.700 0.025 0.000 2.387 38 S HA -0.155 4.329 4.470 0.023 0.000 0.230 38 S C 1.614 176.187 174.600 -0.045 0.000 1.035 38 S CA 1.300 59.499 58.200 -0.002 0.000 1.014 38 S CB -0.359 62.829 63.200 -0.020 0.000 0.836 38 S HN 0.420 nan 8.310 nan 0.000 0.466 39 E N 0.432 120.543 120.200 -0.148 0.000 2.158 39 E HA -0.024 4.340 4.350 0.023 0.000 0.191 39 E C 1.639 178.125 176.600 -0.189 0.000 0.982 39 E CA 0.697 56.954 56.400 -0.238 0.000 0.823 39 E CB -0.307 29.143 29.700 -0.416 0.000 0.766 39 E HN 0.812 nan 8.360 nan 0.000 0.468 40 W N 1.647 122.902 121.300 -0.075 0.000 2.381 40 W HA -0.118 4.556 4.660 0.024 0.000 0.301 40 W C 1.928 178.392 176.519 -0.091 0.000 1.205 40 W CA 0.209 57.482 57.345 -0.121 0.000 1.285 40 W CB 0.034 29.366 29.460 -0.213 0.000 1.133 40 W HN -0.006 nan 8.180 nan 0.000 0.521 41 D N 0.492 120.993 120.400 0.169 0.000 2.123 41 D HA -0.181 4.472 4.640 0.023 0.000 0.196 41 D C 1.980 178.316 176.300 0.061 0.000 0.992 41 D CA 1.465 55.522 54.000 0.094 0.000 0.833 41 D CB -0.518 40.324 40.800 0.071 0.000 0.954 41 D HN 0.200 nan 8.370 nan 0.000 0.455 42 I N 0.455 121.048 120.570 0.038 0.000 2.286 42 I HA -0.179 4.005 4.170 0.023 0.000 0.245 42 I C 2.545 178.679 176.117 0.028 0.000 1.104 42 I CA 0.401 61.711 61.300 0.016 0.000 1.397 42 I CB -0.138 37.852 38.000 -0.016 0.000 1.072 42 I HN -0.016 nan 8.210 nan 0.000 0.417 43 L N 0.850 122.102 121.223 0.049 0.000 2.017 43 L HA -0.205 4.149 4.340 0.023 0.000 0.208 43 L C 2.392 179.307 176.870 0.074 0.000 1.073 43 L CA 1.659 56.542 54.840 0.073 0.000 0.745 43 L CB -0.159 41.988 42.059 0.147 0.000 0.894 43 L HN 0.167 nan 8.230 nan 0.000 0.432 44 L N -0.406 120.866 121.223 0.081 0.000 2.275 44 L HA -0.177 4.176 4.340 0.023 0.000 0.215 44 L C 2.526 179.417 176.870 0.036 0.000 1.119 44 L CA 0.900 55.769 54.840 0.049 0.000 0.790 44 L CB -0.503 41.577 42.059 0.034 0.000 0.919 44 L HN 0.264 nan 8.230 nan 0.000 0.443 45 K N 0.276 120.697 120.400 0.036 0.000 2.097 45 K HA -0.183 4.151 4.320 0.023 0.000 0.206 45 K C 1.496 178.110 176.600 0.024 0.000 1.049 45 K CA 1.752 58.055 56.287 0.028 0.000 0.933 45 K CB -0.164 32.350 32.500 0.024 0.000 0.717 45 K HN 0.285 nan 8.250 nan 0.000 0.442 46 D N 0.125 120.540 120.400 0.025 0.000 2.219 46 D HA -0.103 4.551 4.640 0.023 0.000 0.205 46 D C 1.584 177.896 176.300 0.021 0.000 0.970 46 D CA 0.681 54.694 54.000 0.021 0.000 0.851 46 D CB 0.095 40.908 40.800 0.022 0.000 0.943 46 D HN -0.056 nan 8.370 nan 0.000 0.488 47 V N -0.243 119.685 119.914 0.023 0.000 3.129 47 V HA -0.068 4.065 4.120 0.023 0.000 0.259 47 V C 0.525 176.629 176.094 0.018 0.000 1.116 47 V CA 0.551 62.862 62.300 0.019 0.000 1.127 47 V CB -0.609 31.225 31.823 0.018 0.000 0.742 47 V HN 0.274 nan 8.190 nan 0.000 0.474 48 Q N -0.893 118.919 119.800 0.022 0.000 2.488 48 Q HA -0.181 4.173 4.340 0.023 0.000 0.279 48 Q C -0.120 175.899 176.000 0.031 0.000 1.174 48 Q CA 0.508 56.326 55.803 0.025 0.000 0.888 48 Q CB -1.972 26.779 28.738 0.022 0.000 1.254 48 Q HN 0.868 nan 8.270 nan 0.000 0.475 49 C N -2.380 116.937 119.300 0.029 0.000 3.291 49 C HA 0.964 5.438 4.460 0.023 0.000 0.316 49 C C -0.024 174.982 174.990 0.027 0.000 1.391 49 C CA 0.066 59.103 59.018 0.032 0.000 1.394 49 C CB 2.294 30.052 27.740 0.030 0.000 1.744 49 C HN 0.567 nan 8.230 nan 0.000 0.461 50 S N 0.051 115.768 115.700 0.028 0.000 2.607 50 S HA 0.743 5.227 4.470 0.023 0.000 0.273 50 S C -1.071 173.549 174.600 0.032 0.000 1.148 50 S CA -0.730 57.488 58.200 0.029 0.000 0.833 50 S CB 0.797 64.018 63.200 0.034 0.000 1.130 50 S HN 0.923 nan 8.310 nan 0.000 0.470 51 I N 1.863 122.460 120.570 0.044 0.000 2.471 51 I HA 0.247 4.431 4.170 0.023 0.000 0.286 51 I C 0.887 177.046 176.117 0.070 0.000 1.079 51 I CA -0.368 60.978 61.300 0.076 0.000 1.398 51 I CB 0.757 38.835 38.000 0.131 0.000 1.403 51 I HN 0.782 nan 8.210 nan 0.000 0.530 52 I N 1.323 121.930 120.570 0.061 0.000 4.323 52 I HA 0.351 4.535 4.170 0.023 0.000 0.328 52 I C 0.528 176.664 176.117 0.032 0.000 1.310 52 I CA 0.045 61.369 61.300 0.039 0.000 1.186 52 I CB 0.752 38.766 38.000 0.022 0.000 1.130 52 I HN 0.429 nan 8.210 nan 0.000 0.411 53 S N 0.415 116.138 115.700 0.039 0.000 2.537 53 S HA 0.758 5.242 4.470 0.023 0.000 0.270 53 S C -1.183 173.398 174.600 -0.032 0.000 1.142 53 S CA -0.428 57.773 58.200 0.002 0.000 0.870 53 S CB 2.275 65.466 63.200 -0.014 0.000 1.112 53 S HN 0.047 nan 8.310 nan 0.000 0.466 54 V N 2.926 122.776 119.914 -0.106 0.000 2.686 54 V HA 0.674 4.808 4.120 0.023 0.000 0.306 54 V C -0.627 175.326 176.094 -0.236 0.000 1.065 54 V CA -0.595 61.529 62.300 -0.292 0.000 0.894 54 V CB 2.027 33.657 31.823 -0.321 0.000 1.004 54 V HN 0.883 nan 8.190 nan 0.000 0.424 55 T N 4.549 118.934 114.554 -0.281 0.000 2.879 55 T HA 0.527 4.891 4.350 0.023 0.000 0.290 55 T C -0.720 173.863 174.700 -0.194 0.000 0.993 55 T CA -0.763 61.230 62.100 -0.179 0.000 0.975 55 T CB 1.417 70.211 68.868 -0.123 0.000 0.981 55 T HN 0.621 nan 8.240 nan 0.000 0.439 56 K N 2.116 122.434 120.400 -0.137 0.000 2.270 56 K HA 0.749 5.083 4.320 0.023 0.000 0.255 56 K C 0.031 176.592 176.600 -0.064 0.000 0.936 56 K CA -0.925 55.298 56.287 -0.108 0.000 0.809 56 K CB 2.000 34.445 32.500 -0.092 0.000 1.131 56 K HN 0.725 nan 8.250 nan 0.000 0.427 57 T N -2.435 112.089 114.554 -0.050 0.000 2.858 57 T HA 0.236 4.600 4.350 0.023 0.000 0.285 57 T C 0.461 175.150 174.700 -0.018 0.000 1.052 57 T CA -0.740 61.342 62.100 -0.030 0.000 1.009 57 T CB 1.123 69.975 68.868 -0.026 0.000 1.241 57 T HN 0.321 nan 8.240 nan 0.000 0.542 58 D N 0.280 120.675 120.400 -0.009 0.000 2.123 58 D HA -0.050 4.604 4.640 0.023 0.000 0.196 58 D C 1.709 178.012 176.300 0.005 0.000 0.992 58 D CA 1.408 55.408 54.000 -0.000 0.000 0.833 58 D CB 0.018 40.820 40.800 0.003 0.000 0.954 58 D HN 0.586 nan 8.370 nan 0.000 0.455 59 K N -0.187 120.215 120.400 0.004 0.000 2.361 59 K HA 0.058 4.392 4.320 0.023 0.000 0.196 59 K C 0.779 177.381 176.600 0.003 0.000 1.039 59 K CA 0.234 56.527 56.287 0.010 0.000 1.001 59 K CB 0.434 32.943 32.500 0.015 0.000 0.795 59 K HN 0.341 nan 8.250 nan 0.000 0.495 60 Q N -0.018 119.778 119.800 -0.007 0.000 2.578 60 Q HA 0.302 4.656 4.340 0.023 0.000 0.284 60 Q C -1.783 174.197 176.000 -0.033 0.000 0.960 60 Q CA -0.911 54.883 55.803 -0.014 0.000 0.809 60 Q CB 1.336 30.061 28.738 -0.022 0.000 1.462 60 Q HN -0.104 nan 8.270 nan 0.000 0.392 61 E N 0.439 120.622 120.200 -0.030 0.000 2.171 61 E HA 0.697 5.061 4.350 0.023 0.000 0.271 61 E C -1.269 175.254 176.600 -0.127 0.000 0.916 61 E CA -0.892 55.444 56.400 -0.107 0.000 0.774 61 E CB 2.048 31.722 29.700 -0.044 0.000 1.128 61 E HN 0.604 nan 8.360 nan 0.000 0.403 62 A N 3.310 125.978 122.820 -0.254 0.000 2.331 62 A HA 0.623 4.957 4.320 0.023 0.000 0.320 62 A C -1.582 175.813 177.584 -0.315 0.000 1.138 62 A CA -0.537 51.404 52.037 -0.160 0.000 0.790 62 A CB 0.477 19.417 19.000 -0.101 0.000 1.206 62 A HN 0.545 nan 8.150 nan 0.000 0.470 63 Y N 0.863 121.095 120.300 -0.113 0.000 2.409 63 Y HA 0.513 5.077 4.550 0.022 0.000 0.343 63 Y C 0.015 175.867 175.900 -0.079 0.000 0.973 63 Y CA -0.914 57.125 58.100 -0.103 0.000 1.064 63 Y CB 2.149 40.518 38.460 -0.152 0.000 1.207 63 Y HN 0.392 nan 8.280 nan 0.000 0.452 64 V N 5.158 125.119 119.914 0.080 0.000 2.394 64 V HA 0.411 4.545 4.120 0.023 0.000 0.282 64 V C -0.035 176.090 176.094 0.051 0.000 1.031 64 V CA -0.717 61.608 62.300 0.041 0.000 0.881 64 V CB 0.988 32.818 31.823 0.011 0.000 0.982 64 V HN 0.599 nan 8.190 nan 0.000 0.451 65 L N 3.261 124.504 121.223 0.034 0.000 2.365 65 L HA 0.785 5.139 4.340 0.023 0.000 0.267 65 L C 0.173 177.060 176.870 0.028 0.000 1.033 65 L CA -0.308 54.549 54.840 0.029 0.000 0.802 65 L CB 1.893 43.960 42.059 0.013 0.000 1.267 65 L HN 0.658 nan 8.230 nan 0.000 0.457 66 S N -0.666 115.053 115.700 0.031 0.000 2.579 66 S HA 0.616 5.100 4.470 0.023 0.000 0.272 66 S C -1.474 173.156 174.600 0.049 0.000 1.141 66 S CA -0.328 57.892 58.200 0.033 0.000 0.843 66 S CB 1.376 64.586 63.200 0.018 0.000 1.122 66 S HN 0.774 nan 8.310 nan 0.000 0.468 67 E N 0.000 120.241 120.200 0.068 0.000 2.725 67 E HA 0.000 4.364 4.350 0.023 0.000 0.291 67 E CA 0.000 56.457 56.400 0.096 0.000 0.976 67 E CB 0.000 29.738 29.700 0.064 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440