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 2ein_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 2.107 124.925 122.820 -0.003 0.000 2.366 3 A HA 0.769 5.089 4.320 0.000 0.000 0.249 3 A C -0.090 177.492 177.584 -0.004 0.000 1.084 3 A CA -0.354 51.681 52.037 -0.003 0.000 0.794 3 A CB 0.079 19.077 19.000 -0.003 0.000 1.034 3 A HN 0.762 nan 8.150 nan 0.000 0.491 4 L N 0.982 122.202 121.223 -0.004 0.000 2.343 4 L HA 0.549 4.889 4.340 0.000 0.000 0.275 4 L C 0.823 177.690 176.870 -0.005 0.000 1.056 4 L CA -0.536 54.301 54.840 -0.005 0.000 0.804 4 L CB 1.494 43.550 42.059 -0.005 0.000 1.203 4 L HN 0.828 nan 8.230 nan 0.000 0.440 5 A N 2.692 125.509 122.820 -0.006 0.000 2.322 5 A HA 0.259 4.579 4.320 0.000 0.000 0.269 5 A C -0.116 177.464 177.584 -0.006 0.000 1.094 5 A CA -0.463 51.571 52.037 -0.006 0.000 0.807 5 A CB 0.408 19.404 19.000 -0.006 0.000 1.047 5 A HN 0.725 nan 8.150 nan 0.000 0.487 6 K N 2.574 122.970 120.400 -0.006 0.000 2.363 6 K HA 0.257 4.577 4.320 0.000 0.000 0.289 6 K C -1.820 174.776 176.600 -0.007 0.000 1.063 6 K CA -1.066 55.218 56.287 -0.006 0.000 0.967 6 K CB 0.217 32.714 32.500 -0.005 0.000 0.987 6 K HN 0.647 nan 8.250 nan 0.000 0.473 7 P HA 0.054 nan 4.420 nan 0.000 0.279 7 P C -0.946 176.348 177.300 -0.010 0.000 1.282 7 P CA -0.610 62.483 63.100 -0.010 0.000 0.788 7 P CB 0.644 32.337 31.700 -0.011 0.000 1.139 8 Q N 0.600 120.393 119.800 -0.012 0.000 2.296 8 Q HA 0.160 4.500 4.340 0.000 0.000 0.263 8 Q C 0.456 176.451 176.000 -0.010 0.000 1.026 8 Q CA 0.432 56.228 55.803 -0.011 0.000 0.912 8 Q CB 0.948 29.678 28.738 -0.013 0.000 1.198 8 Q HN 0.451 nan 8.270 nan 0.000 0.407 9 M N 2.590 122.185 119.600 -0.007 0.000 2.331 9 M HA 0.169 4.649 4.480 0.000 0.000 0.266 9 M C 0.154 176.451 176.300 -0.005 0.000 1.055 9 M CA 0.354 55.650 55.300 -0.006 0.000 1.048 9 M CB 0.682 33.278 32.600 -0.006 0.000 1.460 9 M HN 0.200 nan 8.290 nan 0.000 0.519 10 R N 0.590 121.088 120.500 -0.004 0.000 2.604 10 R HA 0.594 4.934 4.340 0.000 0.000 0.287 10 R C 0.488 176.788 176.300 -0.001 0.000 0.970 10 R CA -0.561 55.537 56.100 -0.002 0.000 0.946 10 R CB 0.624 30.923 30.300 -0.002 0.000 1.127 10 R HN 0.214 nan 8.270 nan 0.000 0.473 11 G N 2.169 110.970 108.800 0.001 0.000 2.369 11 G HA2 -0.247 3.713 3.960 0.000 0.000 0.286 11 G HA3 -0.247 3.713 3.960 0.000 0.000 0.286 11 G C 0.385 175.288 174.900 0.006 0.000 0.938 11 G CA 0.136 45.239 45.100 0.004 0.000 1.271 11 G HN 0.632 nan 8.290 nan 0.000 0.488 12 L N -0.604 120.621 121.223 0.003 0.000 2.307 12 L HA 0.126 4.466 4.340 0.000 0.000 0.211 12 L C 2.751 179.627 176.870 0.010 0.000 1.099 12 L CA 0.602 55.443 54.840 0.003 0.000 0.816 12 L CB -0.256 41.800 42.059 -0.004 0.000 0.952 12 L HN 0.469 nan 8.230 nan 0.000 0.455 13 L N 0.458 121.686 121.223 0.009 0.000 2.005 13 L HA -0.079 4.261 4.340 0.000 0.000 0.207 13 L C 2.649 179.533 176.870 0.025 0.000 1.072 13 L CA 2.048 56.895 54.840 0.012 0.000 0.744 13 L CB -0.607 41.455 42.059 0.005 0.000 0.895 13 L HN 0.121 nan 8.230 nan 0.000 0.433 14 A N -0.408 122.425 122.820 0.022 0.000 1.933 14 A HA -0.228 4.092 4.320 0.000 0.000 0.218 14 A C 2.504 180.117 177.584 0.047 0.000 1.175 14 A CA 1.655 53.710 52.037 0.029 0.000 0.628 14 A CB -0.727 18.285 19.000 0.020 0.000 0.814 14 A HN 0.472 nan 8.150 nan 0.000 0.444 15 R N -0.011 120.515 120.500 0.043 0.000 2.120 15 R HA -0.114 4.226 4.340 0.000 0.000 0.234 15 R C 2.273 178.635 176.300 0.102 0.000 1.123 15 R CA 1.725 57.859 56.100 0.056 0.000 0.975 15 R CB -0.412 29.904 30.300 0.027 0.000 0.866 15 R HN 0.627 nan 8.270 nan 0.000 0.446 16 R N 0.214 120.773 120.500 0.099 0.000 2.075 16 R HA -0.087 4.253 4.340 0.000 0.000 0.226 16 R C 2.431 178.866 176.300 0.226 0.000 1.114 16 R CA 0.876 57.077 56.100 0.168 0.000 0.972 16 R CB -0.328 30.024 30.300 0.087 0.000 0.869 16 R HN 0.190 nan 8.270 nan 0.000 0.437 17 L N 1.700 122.998 121.223 0.125 0.000 1.955 17 L HA -0.211 4.129 4.340 0.000 0.000 0.213 17 L C 2.593 179.541 176.870 0.131 0.000 1.072 17 L CA 2.059 56.962 54.840 0.105 0.000 0.755 17 L CB -0.674 41.417 42.059 0.054 0.000 0.888 17 L HN 0.130 nan 8.230 nan 0.000 0.432 18 R N -1.434 119.131 120.500 0.108 0.000 2.103 18 R HA -0.276 4.064 4.340 0.000 0.000 0.242 18 R C 2.389 178.760 176.300 0.118 0.000 1.142 18 R CA 2.265 58.416 56.100 0.084 0.000 0.960 18 R CB -0.676 29.662 30.300 0.064 0.000 0.858 18 R HN 0.508 nan 8.270 nan 0.000 0.439 19 F N 0.451 120.427 119.950 0.043 0.000 2.113 19 F HA -0.158 4.369 4.527 0.000 0.000 0.297 19 F C 1.830 177.619 175.800 -0.018 0.000 1.103 19 F CA 1.941 59.944 58.000 0.005 0.000 1.248 19 F CB -0.219 38.780 39.000 -0.002 0.000 0.999 19 F HN 0.136 nan 8.300 nan 0.000 0.475 20 H N -0.523 118.611 119.070 0.107 0.000 2.524 20 H HA -0.028 4.528 4.556 0.000 0.000 0.282 20 H C 2.137 177.429 175.328 -0.061 0.000 1.016 20 H CA 1.160 57.203 56.048 -0.008 0.000 1.270 20 H CB 0.001 29.828 29.762 0.108 0.000 1.394 20 H HN 0.215 nan 8.280 nan 0.000 0.568 21 I N -0.498 120.106 120.570 0.057 0.000 2.333 21 I HA -0.164 4.006 4.170 0.000 0.000 0.246 21 I C 2.152 178.255 176.117 -0.023 0.000 1.106 21 I CA 0.751 62.065 61.300 0.022 0.000 1.411 21 I CB -0.627 37.382 38.000 0.014 0.000 1.082 21 I HN 0.144 nan 8.210 nan 0.000 0.420 22 V N 1.169 121.022 119.914 -0.102 0.000 2.343 22 V HA -0.194 3.926 4.120 0.000 0.000 0.247 22 V C 2.631 178.675 176.094 -0.084 0.000 1.051 22 V CA 2.013 64.237 62.300 -0.126 0.000 1.036 22 V CB -1.177 30.534 31.823 -0.187 0.000 0.654 22 V HN 0.491 nan 8.190 nan 0.000 0.451 23 G N -0.359 108.293 108.800 -0.247 0.000 2.446 23 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 23 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 23 G C 1.707 176.573 174.900 -0.056 0.000 1.168 23 G CA 1.005 45.967 45.100 -0.230 0.000 0.771 23 G HN 0.634 nan 8.290 nan 0.000 0.551 24 A N -0.218 122.599 122.820 -0.005 0.000 2.125 24 A HA 0.169 4.489 4.320 0.000 0.000 0.219 24 A C 2.041 179.678 177.584 0.088 0.000 1.156 24 A CA 1.411 53.469 52.037 0.035 0.000 0.671 24 A CB -0.389 18.636 19.000 0.042 0.000 0.794 24 A HN 0.481 nan 8.150 nan 0.000 0.459 25 F N -0.120 119.798 119.950 -0.052 0.000 2.147 25 F HA -0.040 4.487 4.527 0.000 0.000 0.291 25 F C 2.156 177.942 175.800 -0.023 0.000 1.093 25 F CA 1.417 59.398 58.000 -0.032 0.000 1.263 25 F CB -0.152 38.826 39.000 -0.036 0.000 1.036 25 F HN 0.064 nan 8.300 nan 0.000 0.481 26 M N 0.325 120.011 119.600 0.144 0.000 2.202 26 M HA -0.146 4.334 4.480 0.000 0.000 0.262 26 M C 2.077 178.342 176.300 -0.058 0.000 1.063 26 M CA 1.096 56.397 55.300 0.001 0.000 1.097 26 M CB -1.344 31.290 32.600 0.056 0.000 1.382 26 M HN 0.152 nan 8.290 nan 0.000 0.413 27 V N -0.803 119.093 119.914 -0.030 0.000 2.591 27 V HA -0.125 3.995 4.120 0.000 0.000 0.249 27 V C 2.408 178.501 176.094 -0.001 0.000 1.053 27 V CA 1.333 63.623 62.300 -0.016 0.000 1.068 27 V CB -0.569 31.242 31.823 -0.020 0.000 0.689 27 V HN 0.414 nan 8.190 nan 0.000 0.462 28 S N 0.071 115.741 115.700 -0.051 0.000 2.423 28 S HA -0.072 4.399 4.470 0.000 0.000 0.231 28 S C 1.796 176.394 174.600 -0.003 0.000 1.014 28 S CA 1.124 59.306 58.200 -0.031 0.000 0.965 28 S CB -0.148 63.000 63.200 -0.086 0.000 0.785 28 S HN 0.326 nan 8.310 nan 0.000 0.495 29 L N 1.069 122.218 121.223 -0.124 0.000 2.049 29 L HA 0.175 4.515 4.340 0.000 0.000 0.203 29 L C 2.668 179.543 176.870 0.008 0.000 1.074 29 L CA 1.687 56.462 54.840 -0.109 0.000 0.749 29 L CB -1.682 40.248 42.059 -0.216 0.000 0.907 29 L HN 0.338 nan 8.230 nan 0.000 0.439 30 G N -1.327 107.488 108.800 0.024 0.000 2.485 30 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 30 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 30 G C 1.653 176.658 174.900 0.176 0.000 1.115 30 G CA 1.031 46.172 45.100 0.069 0.000 0.751 30 G HN 0.392 nan 8.290 nan 0.000 0.567 31 F N 1.702 121.688 119.950 0.059 0.000 2.262 31 F HA 0.376 4.903 4.527 0.000 0.000 0.292 31 F C 2.690 178.610 175.800 0.200 0.000 1.081 31 F CA 1.034 59.124 58.000 0.151 0.000 1.355 31 F CB -0.145 38.898 39.000 0.072 0.000 1.069 31 F HN 0.179 nan 8.300 nan 0.000 0.506 32 A N -0.059 122.810 122.820 0.082 0.000 1.908 32 A HA -0.193 4.127 4.320 0.000 0.000 0.218 32 A C 2.189 179.750 177.584 -0.039 0.000 1.181 32 A CA 2.470 54.482 52.037 -0.042 0.000 0.627 32 A CB -1.492 17.523 19.000 0.024 0.000 0.818 32 A HN 0.455 nan 8.150 nan 0.000 0.445 33 T N -1.219 113.343 114.554 0.013 0.000 2.737 33 T HA -0.079 4.271 4.350 0.000 0.000 0.265 33 T C 1.597 176.328 174.700 0.052 0.000 1.038 33 T CA 1.489 63.602 62.100 0.022 0.000 1.144 33 T CB -0.375 68.502 68.868 0.014 0.000 0.866 33 T HN 0.514 nan 8.240 nan 0.000 0.434 34 F N 0.719 120.648 119.950 -0.035 0.000 2.161 34 F HA -0.156 4.371 4.527 0.000 0.000 0.300 34 F C 2.028 177.874 175.800 0.076 0.000 1.089 34 F CA 1.093 59.114 58.000 0.034 0.000 1.282 34 F CB -0.508 38.517 39.000 0.041 0.000 1.010 34 F HN 0.203 nan 8.300 nan 0.000 0.485 35 Y N 1.297 121.379 120.300 -0.362 0.000 2.242 35 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 35 Y C 1.484 177.191 175.900 -0.321 0.000 1.137 35 Y CA 1.643 59.452 58.100 -0.484 0.000 1.181 35 Y CB -0.340 37.736 38.460 -0.640 0.000 0.989 35 Y HN -0.046 nan 8.280 nan 0.000 0.527 36 K N -0.348 119.992 120.400 -0.100 0.000 3.100 36 K HA 0.084 4.404 4.320 0.000 0.000 0.256 36 K C -0.337 176.236 176.600 -0.044 0.000 1.146 36 K CA 0.152 56.391 56.287 -0.080 0.000 1.233 36 K CB -0.301 32.195 32.500 -0.006 0.000 1.226 36 K HN 0.427 nan 8.250 nan 0.000 0.442 37 F N -2.081 117.666 119.950 -0.337 0.000 1.772 37 F HA 0.220 4.747 4.527 0.000 0.000 0.237 37 F C 1.059 176.637 175.800 -0.370 0.000 1.224 37 F CA -0.029 57.800 58.000 -0.286 0.000 1.315 37 F CB -0.108 38.748 39.000 -0.241 0.000 1.872 37 F HN -0.109 nan 8.300 nan 0.000 0.307 38 A N 0.447 122.675 122.820 -0.988 0.000 2.235 38 A HA 0.445 4.765 4.320 0.000 0.000 0.208 38 A C 0.946 178.083 177.584 -0.744 0.000 1.172 38 A CA 1.668 53.044 52.037 -1.101 0.000 0.786 38 A CB -0.619 17.790 19.000 -0.985 0.000 0.804 38 A HN 0.333 nan 8.150 nan 0.000 0.479 39 V N -2.590 116.895 119.914 -0.715 0.000 4.138 39 V HA 0.166 4.286 4.120 0.000 0.000 0.171 39 V C 2.515 178.327 176.094 -0.470 0.000 1.315 39 V CA 0.531 62.431 62.300 -0.665 0.000 1.238 39 V CB -0.854 30.296 31.823 -1.121 0.000 1.358 39 V HN 0.295 nan 8.190 nan 0.000 0.587 40 A N 0.151 122.711 122.820 -0.434 0.000 1.883 40 A HA -0.180 4.140 4.320 0.000 0.000 0.217 40 A C 1.993 179.470 177.584 -0.177 0.000 1.186 40 A CA 2.124 54.028 52.037 -0.221 0.000 0.624 40 A CB -0.403 18.528 19.000 -0.115 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.444 41 E N -0.209 119.879 120.200 -0.186 0.000 2.028 41 E HA -0.125 4.225 4.350 0.000 0.000 0.190 41 E C 1.969 178.473 176.600 -0.161 0.000 0.984 41 E CA 1.123 57.440 56.400 -0.138 0.000 0.800 41 E CB -0.469 29.171 29.700 -0.100 0.000 0.758 41 E HN 0.667 nan 8.360 nan 0.000 0.448 42 K N 0.782 121.026 120.400 -0.260 0.000 2.032 42 K HA -0.275 4.045 4.320 0.000 0.000 0.218 42 K C 2.304 178.821 176.600 -0.138 0.000 1.054 42 K CA 2.078 58.216 56.287 -0.248 0.000 0.941 42 K CB -0.083 32.207 32.500 -0.349 0.000 0.720 42 K HN -0.133 nan 8.250 nan 0.000 0.449 43 R N 1.035 121.451 120.500 -0.140 0.000 2.080 43 R HA -0.117 4.223 4.340 0.000 0.000 0.236 43 R C 2.241 178.536 176.300 -0.008 0.000 1.137 43 R CA 1.957 58.018 56.100 -0.065 0.000 0.943 43 R CB -0.127 30.092 30.300 -0.135 0.000 0.846 43 R HN 0.143 nan 8.270 nan 0.000 0.431 44 K N 0.018 120.384 120.400 -0.057 0.000 2.057 44 K HA -0.202 4.118 4.320 0.000 0.000 0.207 44 K C 2.069 178.698 176.600 0.049 0.000 1.049 44 K CA 1.769 58.046 56.287 -0.017 0.000 0.931 44 K CB -0.094 32.384 32.500 -0.037 0.000 0.714 44 K HN 0.089 nan 8.250 nan 0.000 0.440 45 K N 0.288 120.698 120.400 0.015 0.000 2.097 45 K HA -0.111 4.209 4.320 0.000 0.000 0.205 45 K C 1.944 178.576 176.600 0.055 0.000 1.050 45 K CA 1.147 57.450 56.287 0.027 0.000 0.938 45 K CB -0.087 32.408 32.500 -0.010 0.000 0.718 45 K HN 0.134 nan 8.250 nan 0.000 0.442 46 A N 0.365 123.217 122.820 0.053 0.000 1.865 46 A HA -0.195 4.125 4.320 0.000 0.000 0.217 46 A C 1.964 179.589 177.584 0.068 0.000 1.191 46 A CA 1.573 53.637 52.037 0.046 0.000 0.623 46 A CB -1.010 18.010 19.000 0.032 0.000 0.826 46 A HN 0.433 nan 8.150 nan 0.000 0.444 47 Y N -0.207 120.073 120.300 -0.033 0.000 2.242 47 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 47 Y C 2.931 178.913 175.900 0.138 0.000 1.137 47 Y CA 0.681 58.784 58.100 0.006 0.000 1.181 47 Y CB -0.661 37.817 38.460 0.031 0.000 0.989 47 Y HN 0.338 nan 8.280 nan 0.000 0.527 48 A N 0.131 123.100 122.820 0.250 0.000 1.877 48 A HA -0.201 4.119 4.320 0.000 0.000 0.216 48 A C 1.890 179.568 177.584 0.156 0.000 1.186 48 A CA 2.136 54.288 52.037 0.193 0.000 0.620 48 A CB -0.816 18.256 19.000 0.120 0.000 0.822 48 A HN 0.351 nan 8.150 nan 0.000 0.443 49 D N -1.318 119.147 120.400 0.109 0.000 2.144 49 D HA -0.108 4.532 4.640 0.000 0.000 0.199 49 D C 1.574 177.915 176.300 0.068 0.000 0.984 49 D CA 1.174 55.217 54.000 0.072 0.000 0.834 49 D CB -0.363 40.462 40.800 0.043 0.000 0.955 49 D HN 0.498 nan 8.370 nan 0.000 0.465 50 F N -0.009 119.866 119.950 -0.126 0.000 2.060 50 F HA -0.178 4.349 4.527 0.000 0.000 0.295 50 F C 1.853 177.541 175.800 -0.188 0.000 1.120 50 F CA 1.380 59.228 58.000 -0.254 0.000 1.205 50 F CB -0.423 38.256 39.000 -0.536 0.000 0.986 50 F HN -0.023 nan 8.300 nan 0.000 0.470 51 Y N 0.039 120.436 120.300 0.161 0.000 2.616 51 Y HA -0.062 4.488 4.550 0.000 0.000 0.296 51 Y C 2.462 178.407 175.900 0.074 0.000 1.154 51 Y CA 0.490 58.642 58.100 0.087 0.000 1.325 51 Y CB -0.357 38.190 38.460 0.145 0.000 1.007 51 Y HN 0.079 nan 8.280 nan 0.000 0.542 52 R N 1.035 121.636 120.500 0.169 0.000 2.080 52 R HA -0.145 4.196 4.340 0.000 0.000 0.236 52 R C 0.126 176.474 176.300 0.080 0.000 1.137 52 R CA 1.871 58.036 56.100 0.109 0.000 0.943 52 R CB -0.008 30.332 30.300 0.066 0.000 0.846 52 R HN 0.137 nan 8.270 nan 0.000 0.431 53 N N -0.196 118.529 118.700 0.041 0.000 2.598 53 N HA 0.022 4.762 4.740 0.000 0.000 0.309 53 N C -1.732 173.783 175.510 0.009 0.000 1.645 53 N CA -0.281 52.779 53.050 0.017 0.000 0.936 53 N CB 0.794 39.274 38.487 -0.012 0.000 1.323 53 N HN 0.190 nan 8.380 nan 0.000 0.497 54 Y N 1.109 121.351 120.300 -0.096 0.000 2.308 54 Y HA 0.349 4.899 4.550 0.000 0.000 0.329 54 Y C -0.331 175.546 175.900 -0.038 0.000 1.111 54 Y CA -0.759 57.256 58.100 -0.140 0.000 1.179 54 Y CB 0.880 39.290 38.460 -0.083 0.000 1.201 54 Y HN -0.004 nan 8.280 nan 0.000 0.483 55 D N 3.660 123.687 120.400 -0.623 0.000 2.464 55 D HA 0.118 4.758 4.640 0.000 0.000 0.243 55 D C 0.751 176.585 176.300 -0.777 0.000 1.104 55 D CA 0.110 53.802 54.000 -0.515 0.000 0.883 55 D CB 1.146 41.794 40.800 -0.253 0.000 1.050 55 D HN 0.717 nan 8.370 nan 0.000 0.524 56 S N 3.592 118.852 115.700 -0.733 0.000 2.400 56 S HA -0.214 4.256 4.470 0.000 0.000 0.232 56 S C 1.798 176.333 174.600 -0.109 0.000 1.025 56 S CA 0.596 58.547 58.200 -0.415 0.000 0.993 56 S CB -0.098 63.061 63.200 -0.068 0.000 0.808 56 S HN 0.427 nan 8.310 nan 0.000 0.478 57 M N 1.742 121.288 119.600 -0.090 0.000 2.156 57 M HA 0.136 4.616 4.480 0.000 0.000 0.264 57 M C 2.321 178.667 176.300 0.077 0.000 1.067 57 M CA 1.547 56.870 55.300 0.040 0.000 1.131 57 M CB -1.145 31.458 32.600 0.005 0.000 1.368 57 M HN 0.490 nan 8.290 nan 0.000 0.416 58 K N 0.210 120.591 120.400 -0.032 0.000 2.032 58 K HA -0.236 4.084 4.320 0.000 0.000 0.209 58 K C 1.716 178.316 176.600 -0.001 0.000 1.048 58 K CA 2.051 58.322 56.287 -0.026 0.000 0.927 58 K CB -0.160 32.295 32.500 -0.075 0.000 0.712 58 K HN 0.123 nan 8.250 nan 0.000 0.441 59 D N -0.060 120.331 120.400 -0.015 0.000 2.104 59 D HA -0.226 4.414 4.640 0.000 0.000 0.194 59 D C 1.762 178.142 176.300 0.134 0.000 0.994 59 D CA 1.300 55.347 54.000 0.078 0.000 0.830 59 D CB -0.259 40.634 40.800 0.156 0.000 0.959 59 D HN 0.316 nan 8.370 nan 0.000 0.452 60 F N 0.890 120.895 119.950 0.091 0.000 2.126 60 F HA -0.160 4.367 4.527 0.000 0.000 0.299 60 F C 2.228 178.132 175.800 0.174 0.000 1.096 60 F CA 1.559 59.657 58.000 0.163 0.000 1.255 60 F CB -0.192 38.844 39.000 0.060 0.000 0.997 60 F HN -0.115 nan 8.300 nan 0.000 0.479 61 E N 0.886 120.999 120.200 -0.145 0.000 2.023 61 E HA -0.233 4.117 4.350 0.000 0.000 0.196 61 E C 2.081 178.568 176.600 -0.188 0.000 1.003 61 E CA 2.072 58.356 56.400 -0.193 0.000 0.809 61 E CB -0.430 29.268 29.700 -0.003 0.000 0.755 61 E HN 0.584 nan 8.360 nan 0.000 0.449 62 E N -0.504 119.639 120.200 -0.095 0.000 2.171 62 E HA -0.232 4.118 4.350 0.000 0.000 0.197 62 E C 2.106 178.646 176.600 -0.100 0.000 0.997 62 E CA 1.325 57.682 56.400 -0.071 0.000 0.810 62 E CB -0.211 29.470 29.700 -0.032 0.000 0.738 62 E HN 0.353 nan 8.360 nan 0.000 0.467 63 M N -0.215 119.311 119.600 -0.124 0.000 2.236 63 M HA -0.061 4.419 4.480 0.000 0.000 0.266 63 M C 2.463 178.643 176.300 -0.200 0.000 1.070 63 M CA 0.896 56.091 55.300 -0.175 0.000 1.137 63 M CB -0.052 32.466 32.600 -0.137 0.000 1.378 63 M HN -0.020 nan 8.290 nan 0.000 0.426 64 R N 0.997 121.388 120.500 -0.181 0.000 2.075 64 R HA -0.109 4.231 4.340 0.000 0.000 0.232 64 R C 1.824 178.089 176.300 -0.058 0.000 1.126 64 R CA 1.391 57.449 56.100 -0.069 0.000 0.963 64 R CB 0.058 30.129 30.300 -0.382 0.000 0.858 64 R HN 0.245 nan 8.270 nan 0.000 0.435 65 K N -0.395 119.950 120.400 -0.091 0.000 2.283 65 K HA -0.035 4.285 4.320 0.000 0.000 0.202 65 K C 1.641 178.209 176.600 -0.053 0.000 1.048 65 K CA 1.024 57.278 56.287 -0.055 0.000 0.948 65 K CB 0.146 32.614 32.500 -0.052 0.000 0.742 65 K HN 0.202 nan 8.250 nan 0.000 0.458 66 A N 0.380 123.153 122.820 -0.078 0.000 2.178 66 A HA 0.187 4.507 4.320 0.000 0.000 0.211 66 A C 1.251 178.786 177.584 -0.081 0.000 1.157 66 A CA 0.672 52.661 52.037 -0.081 0.000 0.780 66 A CB -0.115 18.823 19.000 -0.103 0.000 0.828 66 A HN 0.332 nan 8.150 nan 0.000 0.476 67 G N 0.403 109.159 108.800 -0.074 0.000 2.256 67 G HA2 -0.276 3.684 3.960 0.000 0.000 0.272 67 G HA3 -0.276 3.684 3.960 0.000 0.000 0.272 67 G C 0.667 175.515 174.900 -0.087 0.000 1.076 67 G CA 0.528 45.601 45.100 -0.046 0.000 0.882 67 G HN 1.261 nan 8.290 nan 0.000 0.497 68 I N -3.865 116.573 120.570 -0.221 0.000 2.852 68 I HA 0.435 4.605 4.170 0.000 0.000 0.264 68 I C 1.251 177.224 176.117 -0.240 0.000 1.179 68 I CA -0.255 60.864 61.300 -0.302 0.000 1.480 68 I CB 0.023 37.726 38.000 -0.495 0.000 1.111 68 I HN 0.077 nan 8.210 nan 0.000 0.441 69 F N 1.800 121.756 119.950 0.010 0.000 2.418 69 F HA 0.237 4.764 4.527 0.000 0.000 0.341 69 F C 1.674 177.499 175.800 0.041 0.000 1.120 69 F CA -0.136 57.891 58.000 0.045 0.000 1.232 69 F CB 0.862 39.913 39.000 0.086 0.000 1.175 69 F HN -0.042 nan 8.300 nan 0.000 0.569 70 Q N 0.629 120.598 119.800 0.281 0.000 2.259 70 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 70 Q C 2.009 178.087 176.000 0.129 0.000 0.938 70 Q CA 1.099 56.996 55.803 0.156 0.000 0.872 70 Q CB 0.245 29.055 28.738 0.120 0.000 0.971 70 Q HN 0.813 nan 8.270 nan 0.000 0.494 71 S N -0.892 114.889 115.700 0.135 0.000 2.503 71 S HA 0.288 4.758 4.470 0.000 0.000 0.217 71 S C 0.560 175.197 174.600 0.062 0.000 0.999 71 S CA 0.009 58.251 58.200 0.069 0.000 0.914 71 S CB 0.671 63.887 63.200 0.025 0.000 0.782 71 S HN 0.193 nan 8.310 nan 0.000 0.520 72 A N 1.611 124.499 122.820 0.113 0.000 2.340 72 A HA 0.728 5.048 4.320 0.000 0.000 0.297 72 A C -0.243 177.443 177.584 0.171 0.000 1.195 72 A CA -0.795 51.320 52.037 0.131 0.000 0.769 72 A CB 1.049 20.146 19.000 0.160 0.000 1.163 72 A HN 0.092 nan 8.150 nan 0.000 0.472 73 K N 0.000 120.468 120.400 0.114 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.341 56.287 0.091 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543