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 1u4p_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYSSDTTPcc FAYIARPLPR AHIKEYFYTS GKcSNPAVVF VTRENRQVcA DATA SEQUENCE NPEKKWVREY INSLEM 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.070 0.000 1.155 2 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 2 P CB 0.000 31.643 31.700 -0.094 0.000 0.726 3 Y N 0.380 120.674 120.300 -0.009 0.000 2.357 3 Y HA 0.305 4.853 4.550 -0.003 0.000 0.340 3 Y C 2.391 178.289 175.900 -0.003 0.000 1.260 3 Y CA 0.921 59.017 58.100 -0.006 0.000 1.425 3 Y CB 1.347 39.805 38.460 -0.004 0.000 1.326 3 Y HN 0.274 nan 8.280 nan 0.000 0.580 4 S N -0.912 114.885 115.700 0.162 0.000 2.419 4 S HA -0.187 4.283 4.470 0.001 0.000 0.233 4 S C 1.495 176.147 174.600 0.086 0.000 1.016 4 S CA 1.229 59.484 58.200 0.091 0.000 0.974 4 S CB -0.702 62.539 63.200 0.068 0.000 0.786 4 S HN 0.671 nan 8.310 nan 0.000 0.492 5 S N 0.551 116.313 115.700 0.103 0.000 2.575 5 S HA 0.213 4.683 4.470 0.001 0.000 0.215 5 S C -0.139 174.492 174.600 0.051 0.000 0.966 5 S CA -0.558 57.676 58.200 0.056 0.000 0.911 5 S CB -0.271 62.939 63.200 0.018 0.000 0.780 5 S HN 0.361 nan 8.310 nan 0.000 0.514 6 D N 3.399 123.851 120.400 0.087 0.000 2.283 6 D HA 0.287 4.927 4.640 0.001 0.000 0.248 6 D C 0.615 176.947 176.300 0.054 0.000 1.072 6 D CA 0.142 54.185 54.000 0.071 0.000 0.929 6 D CB 1.413 42.277 40.800 0.107 0.000 1.182 6 D HN 0.402 nan 8.370 nan 0.000 0.433 7 T N -1.635 112.946 114.554 0.044 0.000 2.856 7 T HA 0.351 4.702 4.350 0.001 0.000 0.306 7 T C 0.287 175.013 174.700 0.044 0.000 1.062 7 T CA -0.398 61.730 62.100 0.046 0.000 1.083 7 T CB 1.125 70.020 68.868 0.046 0.000 0.984 7 T HN 0.249 nan 8.240 nan 0.000 0.542 8 T N 1.899 116.484 114.554 0.052 0.000 2.933 8 T HA 0.558 4.908 4.350 0.001 0.000 0.305 8 T C -2.841 171.904 174.700 0.074 0.000 1.092 8 T CA -1.382 60.747 62.100 0.048 0.000 1.008 8 T CB 1.286 70.179 68.868 0.042 0.000 1.102 8 T HN 0.786 nan 8.240 nan 0.000 0.469 9 P HA 0.492 nan 4.420 nan 0.000 0.276 9 P C -0.905 176.452 177.300 0.096 0.000 1.230 9 P CA -0.290 62.886 63.100 0.128 0.000 0.776 9 P CB 0.266 32.088 31.700 0.203 0.000 0.888 10 c N 2.390 121.016 118.600 0.043 0.000 2.779 10 c HA 0.533 5.104 4.570 0.001 0.000 0.314 10 c C 0.123 174.039 174.090 -0.289 0.000 1.231 10 c CA -0.277 55.969 56.329 -0.138 0.000 1.652 10 c CB 1.872 44.258 42.510 -0.206 0.000 2.198 10 c HN 0.646 nan 8.230 nan 0.000 0.483 11 c N 1.236 119.538 118.600 -0.496 0.000 2.382 11 c HA 0.610 5.180 4.570 0.001 0.000 0.327 11 c C 0.271 173.859 174.090 -0.837 0.000 1.250 11 c CA -0.265 55.791 56.329 -0.455 0.000 1.707 11 c CB -0.166 42.207 42.510 -0.228 0.000 2.272 11 c HN 0.925 nan 8.230 nan 0.000 0.506 12 F N 1.129 120.997 119.950 -0.137 0.000 2.746 12 F HA 0.496 5.023 4.527 -0.000 0.000 0.320 12 F C 0.956 176.614 175.800 -0.236 0.000 1.097 12 F CA 0.166 58.068 58.000 -0.163 0.000 1.195 12 F CB 0.111 39.061 39.000 -0.084 0.000 1.056 12 F HN 0.662 nan 8.300 nan 0.000 0.562 13 A N -0.647 122.057 122.820 -0.192 0.000 2.566 13 A HA 0.678 4.998 4.320 0.001 0.000 0.297 13 A C -1.958 175.495 177.584 -0.218 0.000 1.059 13 A CA -0.502 51.409 52.037 -0.210 0.000 0.691 13 A CB 0.592 19.577 19.000 -0.024 0.000 1.282 13 A HN 0.029 nan 8.150 nan 0.000 0.401 14 Y N 0.967 121.297 120.300 0.050 0.000 2.361 14 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 14 Y C 0.693 176.654 175.900 0.103 0.000 1.101 14 Y CA -1.070 57.065 58.100 0.058 0.000 1.137 14 Y CB 1.291 39.775 38.460 0.040 0.000 1.207 14 Y HN 0.682 nan 8.280 nan 0.000 0.463 15 I N 2.674 123.433 120.570 0.315 0.000 2.598 15 I HA 0.097 4.268 4.170 0.001 0.000 0.284 15 I C 0.895 177.176 176.117 0.273 0.000 1.140 15 I CA 0.272 61.722 61.300 0.250 0.000 1.420 15 I CB 0.928 39.083 38.000 0.258 0.000 1.387 15 I HN 0.927 nan 8.210 nan 0.000 0.553 16 A N 6.869 129.785 122.820 0.159 0.000 1.855 16 A HA 0.075 4.395 4.320 0.001 0.000 0.213 16 A C 1.558 179.144 177.584 0.004 0.000 1.195 16 A CA 1.262 53.371 52.037 0.120 0.000 0.610 16 A CB -0.514 18.529 19.000 0.070 0.000 0.837 16 A HN 0.748 nan 8.150 nan 0.000 0.444 17 R N 0.985 121.434 120.500 -0.086 0.000 2.340 17 R HA 0.519 4.859 4.340 0.001 0.000 0.300 17 R C -2.872 173.136 176.300 -0.487 0.000 1.069 17 R CA -1.756 54.194 56.100 -0.249 0.000 0.984 17 R CB -1.191 29.012 30.300 -0.161 0.000 1.003 17 R HN 0.364 nan 8.270 nan 0.000 0.459 18 P HA 0.071 nan 4.420 nan 0.000 0.263 18 P C 0.000 176.911 177.300 -0.649 0.000 1.195 18 P CA -0.084 62.078 63.100 -1.563 0.000 0.762 18 P CB 0.474 31.164 31.700 -1.684 0.000 0.799 19 L N 3.261 124.246 121.223 -0.396 0.000 2.453 19 L HA 0.596 4.937 4.340 0.001 0.000 0.261 19 L C -2.295 174.530 176.870 -0.075 0.000 1.179 19 L CA -2.462 52.307 54.840 -0.119 0.000 0.813 19 L CB -0.462 41.615 42.059 0.030 0.000 1.110 19 L HN 0.160 nan 8.230 nan 0.000 0.466 20 P HA 0.062 nan 4.420 nan 0.000 0.258 20 P C 0.114 177.262 177.300 -0.253 0.000 1.187 20 P CA 0.153 63.050 63.100 -0.338 0.000 0.767 20 P CB 0.583 31.751 31.700 -0.885 0.000 0.770 21 R N 4.251 124.580 120.500 -0.284 0.000 2.127 21 R HA -0.196 4.144 4.340 0.001 0.000 0.238 21 R C 1.759 177.908 176.300 -0.252 0.000 1.134 21 R CA 1.781 57.604 56.100 -0.462 0.000 0.975 21 R CB -0.463 29.383 30.300 -0.757 0.000 0.865 21 R HN 0.514 nan 8.270 nan 0.000 0.447 22 A N -0.838 121.866 122.820 -0.193 0.000 2.168 22 A HA -0.107 4.213 4.320 0.001 0.000 0.215 22 A C 1.215 178.852 177.584 0.089 0.000 1.152 22 A CA 0.976 52.974 52.037 -0.065 0.000 0.716 22 A CB -0.508 18.459 19.000 -0.054 0.000 0.794 22 A HN 0.524 nan 8.150 nan 0.000 0.465 23 H N -1.289 117.753 119.070 -0.047 0.000 2.548 23 H HA 0.271 4.827 4.556 0.000 0.000 0.265 23 H C -0.241 175.093 175.328 0.010 0.000 0.969 23 H CA -0.356 55.685 56.048 -0.012 0.000 1.155 23 H CB 0.238 29.997 29.762 -0.003 0.000 1.394 23 H HN 0.365 nan 8.280 nan 0.000 0.570 24 I N 2.336 122.969 120.570 0.106 0.000 2.331 24 I HA 0.041 4.211 4.170 0.001 0.000 0.292 24 I C 0.988 177.168 176.117 0.106 0.000 0.998 24 I CA -0.098 61.265 61.300 0.105 0.000 1.267 24 I CB 1.671 39.692 38.000 0.035 0.000 1.386 24 I HN 0.238 nan 8.210 nan 0.000 0.476 25 K N 3.732 124.213 120.400 0.135 0.000 2.370 25 K HA 0.390 4.711 4.320 0.001 0.000 0.194 25 K C 0.362 177.046 176.600 0.141 0.000 1.070 25 K CA 0.021 56.376 56.287 0.113 0.000 0.998 25 K CB 1.036 33.590 32.500 0.090 0.000 0.911 25 K HN 0.445 nan 8.250 nan 0.000 0.533 26 E N -0.190 120.131 120.200 0.201 0.000 2.442 26 E HA 0.261 4.611 4.350 0.001 0.000 0.278 26 E C -1.915 174.883 176.600 0.331 0.000 1.082 26 E CA -0.732 55.797 56.400 0.215 0.000 0.861 26 E CB 1.755 31.537 29.700 0.137 0.000 1.462 26 E HN 0.150 nan 8.360 nan 0.000 0.458 27 Y N -0.619 119.753 120.300 0.120 0.000 2.624 27 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 27 Y C -1.564 174.326 175.900 -0.017 0.000 1.155 27 Y CA -1.258 56.813 58.100 -0.047 0.000 1.046 27 Y CB 1.048 39.426 38.460 -0.136 0.000 1.316 27 Y HN 0.473 nan 8.280 nan 0.000 0.457 28 F N -0.530 119.346 119.950 -0.124 0.000 2.686 28 F HA 0.754 5.282 4.527 0.002 0.000 0.311 28 F C -2.367 173.316 175.800 -0.195 0.000 1.128 28 F CA -2.064 55.816 58.000 -0.199 0.000 0.946 28 F CB 1.014 39.950 39.000 -0.106 0.000 1.336 28 F HN 0.474 nan 8.300 nan 0.000 0.457 29 Y N 0.932 121.391 120.300 0.264 0.000 2.323 29 Y HA 0.500 5.050 4.550 0.000 0.000 0.331 29 Y C 0.852 176.898 175.900 0.244 0.000 1.092 29 Y CA -0.498 57.679 58.100 0.128 0.000 1.150 29 Y CB 1.683 40.193 38.460 0.083 0.000 1.200 29 Y HN 0.831 nan 8.280 nan 0.000 0.472 30 T N -0.903 113.814 114.554 0.272 0.000 2.898 30 T HA 0.149 4.500 4.350 0.001 0.000 0.301 30 T C 0.501 175.301 174.700 0.167 0.000 1.049 30 T CA -0.923 61.319 62.100 0.236 0.000 1.095 30 T CB 1.107 70.035 68.868 0.100 0.000 0.976 30 T HN 0.640 nan 8.240 nan 0.000 0.539 31 S N 0.760 116.533 115.700 0.121 0.000 2.558 31 S HA 0.238 4.708 4.470 0.001 0.000 0.287 31 S C 1.763 176.388 174.600 0.042 0.000 1.321 31 S CA -0.126 58.115 58.200 0.069 0.000 1.048 31 S CB -0.199 63.031 63.200 0.049 0.000 0.844 31 S HN 1.015 nan 8.310 nan 0.000 0.512 32 G N 3.751 112.566 108.800 0.025 0.000 2.559 32 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 32 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 32 G C 1.381 176.288 174.900 0.011 0.000 1.126 32 G CA 0.179 45.285 45.100 0.010 0.000 0.778 32 G HN 0.683 nan 8.290 nan 0.000 0.543 33 K N -0.008 120.402 120.400 0.018 0.000 2.211 33 K HA 0.015 4.335 4.320 0.001 0.000 0.203 33 K C 1.152 177.765 176.600 0.022 0.000 1.050 33 K CA 0.008 56.308 56.287 0.022 0.000 0.945 33 K CB -0.559 31.958 32.500 0.029 0.000 0.732 33 K HN 0.303 nan 8.250 nan 0.000 0.451 34 c N 1.877 120.483 118.600 0.009 0.000 2.689 34 c HA 0.026 4.596 4.570 0.001 0.000 0.409 34 c C 2.365 176.441 174.090 -0.024 0.000 1.293 34 c CA -0.208 56.108 56.329 -0.022 0.000 2.136 34 c CB 0.731 43.195 42.510 -0.078 0.000 2.719 34 c HN 0.530 nan 8.230 nan 0.000 0.644 35 S N 1.788 117.472 115.700 -0.026 0.000 2.423 35 S HA -0.098 4.372 4.470 0.001 0.000 0.231 35 S C 0.236 174.822 174.600 -0.023 0.000 1.014 35 S CA 0.817 59.019 58.200 0.003 0.000 0.965 35 S CB -0.550 62.691 63.200 0.068 0.000 0.785 35 S HN 0.872 nan 8.310 nan 0.000 0.495 36 N N 2.394 121.041 118.700 -0.088 0.000 2.314 36 N HA 0.509 5.249 4.740 0.001 0.000 0.304 36 N C -3.032 172.478 175.510 0.000 0.000 1.073 36 N CA -1.856 51.166 53.050 -0.046 0.000 0.822 36 N CB 1.871 40.278 38.487 -0.134 0.000 1.280 36 N HN 0.200 nan 8.380 nan 0.000 0.489 37 P HA 0.391 nan 4.420 nan 0.000 0.278 37 P C -1.449 175.923 177.300 0.120 0.000 1.238 37 P CA -0.309 62.830 63.100 0.065 0.000 0.794 37 P CB 1.319 33.041 31.700 0.037 0.000 0.955 38 A N 1.655 124.530 122.820 0.091 0.000 2.599 38 A HA 0.495 4.815 4.320 0.001 0.000 0.294 38 A C -1.492 176.047 177.584 -0.075 0.000 1.055 38 A CA -0.564 51.502 52.037 0.047 0.000 0.683 38 A CB 1.106 20.173 19.000 0.112 0.000 1.278 38 A HN 0.263 nan 8.150 nan 0.000 0.412 39 V N 1.359 121.096 119.914 -0.295 0.000 2.435 39 V HA 0.546 4.666 4.120 0.001 0.000 0.290 39 V C -0.379 175.295 176.094 -0.700 0.000 1.030 39 V CA -0.459 61.473 62.300 -0.613 0.000 0.881 39 V CB 1.581 32.897 31.823 -0.845 0.000 0.983 39 V HN 0.726 nan 8.190 nan 0.000 0.445 40 V N 5.701 125.117 119.914 -0.830 0.000 2.384 40 V HA 0.467 4.587 4.120 0.001 0.000 0.287 40 V C -0.618 175.068 176.094 -0.681 0.000 1.020 40 V CA -0.524 61.305 62.300 -0.785 0.000 0.850 40 V CB 1.353 32.482 31.823 -1.156 0.000 0.987 40 V HN 0.633 nan 8.190 nan 0.000 0.436 41 F N 3.861 123.722 119.950 -0.148 0.000 2.405 41 F HA 0.451 4.979 4.527 0.002 0.000 0.355 41 F C 0.350 176.168 175.800 0.032 0.000 1.121 41 F CA -0.660 57.340 58.000 -0.000 0.000 1.112 41 F CB 1.495 40.550 39.000 0.093 0.000 1.126 41 F HN 0.175 nan 8.300 nan 0.000 0.481 42 V N 3.572 123.641 119.914 0.257 0.000 2.385 42 V HA 0.276 4.396 4.120 0.001 0.000 0.269 42 V C 0.476 176.691 176.094 0.201 0.000 1.043 42 V CA -0.666 61.762 62.300 0.213 0.000 0.906 42 V CB 0.827 32.785 31.823 0.226 0.000 0.995 42 V HN 0.894 nan 8.190 nan 0.000 0.467 43 T N 2.664 117.317 114.554 0.165 0.000 2.824 43 T HA 0.327 4.677 4.350 0.001 0.000 0.277 43 T C 0.987 175.739 174.700 0.086 0.000 0.975 43 T CA -0.600 61.579 62.100 0.131 0.000 0.966 43 T CB 0.879 69.815 68.868 0.113 0.000 1.054 43 T HN 0.535 nan 8.240 nan 0.000 0.533 44 R N -0.040 120.489 120.500 0.049 0.000 2.307 44 R HA 0.064 4.405 4.340 0.001 0.000 0.199 44 R C 1.518 177.818 176.300 0.001 0.000 1.000 44 R CA 0.732 56.844 56.100 0.020 0.000 1.023 44 R CB -0.018 30.280 30.300 -0.004 0.000 0.908 44 R HN 0.732 nan 8.270 nan 0.000 0.473 45 E N 0.201 120.401 120.200 0.000 0.000 2.481 45 E HA 0.085 4.436 4.350 0.001 0.000 0.198 45 E C -0.222 176.396 176.600 0.029 0.000 1.027 45 E CA -0.239 56.161 56.400 -0.000 0.000 0.900 45 E CB 0.408 30.099 29.700 -0.016 0.000 0.993 45 E HN 0.191 nan 8.360 nan 0.000 0.482 46 N N 1.450 120.180 118.700 0.050 0.000 2.829 46 N HA -0.161 4.579 4.740 0.001 0.000 0.250 46 N C -0.492 175.068 175.510 0.084 0.000 1.090 46 N CA 0.759 53.850 53.050 0.070 0.000 0.781 46 N CB -0.887 37.634 38.487 0.056 0.000 1.124 46 N HN 0.242 nan 8.380 nan 0.000 0.559 47 R N 0.711 121.263 120.500 0.086 0.000 2.531 47 R HA 0.239 4.579 4.340 0.001 0.000 0.273 47 R C 0.491 176.863 176.300 0.121 0.000 1.070 47 R CA 0.021 56.178 56.100 0.095 0.000 1.112 47 R CB 0.673 31.026 30.300 0.088 0.000 1.049 47 R HN 0.120 nan 8.270 nan 0.000 0.508 48 Q N 2.006 121.876 119.800 0.118 0.000 2.462 48 Q HA 0.234 4.575 4.340 0.001 0.000 0.247 48 Q C -1.016 175.033 176.000 0.083 0.000 1.044 48 Q CA -0.432 55.438 55.803 0.111 0.000 0.803 48 Q CB 1.854 30.681 28.738 0.148 0.000 1.190 48 Q HN 0.286 nan 8.270 nan 0.000 0.507 49 V N 2.450 122.427 119.914 0.106 0.000 2.406 49 V HA 0.155 4.275 4.120 0.001 0.000 0.272 49 V C 0.331 176.480 176.094 0.093 0.000 1.043 49 V CA -0.646 61.739 62.300 0.141 0.000 0.915 49 V CB 1.039 33.006 31.823 0.241 0.000 0.988 49 V HN 0.815 nan 8.190 nan 0.000 0.466 50 c N 5.027 123.678 118.600 0.086 0.000 2.593 50 c HA 0.753 5.323 4.570 0.001 0.000 0.409 50 c C 0.785 174.985 174.090 0.183 0.000 1.304 50 c CA -0.283 56.089 56.329 0.071 0.000 2.007 50 c CB -0.358 42.197 42.510 0.075 0.000 2.614 50 c HN 1.038 nan 8.230 nan 0.000 0.585 51 A N 3.099 125.954 122.820 0.057 0.000 2.498 51 A HA 0.646 4.967 4.320 0.001 0.000 0.298 51 A C -0.642 176.672 177.584 -0.449 0.000 1.075 51 A CA -0.485 51.511 52.037 -0.069 0.000 0.714 51 A CB 0.807 19.702 19.000 -0.175 0.000 1.299 51 A HN 0.775 nan 8.150 nan 0.000 0.407 52 N N 1.484 119.700 118.700 -0.807 0.000 2.420 52 N HA 0.260 5.000 4.740 0.001 0.000 0.262 52 N C -1.978 173.138 175.510 -0.657 0.000 1.144 52 N CA -1.790 50.575 53.050 -1.141 0.000 0.952 52 N CB 1.265 39.153 38.487 -0.998 0.000 1.081 52 N HN 0.174 nan 8.380 nan 0.000 0.480 53 P HA -0.073 nan 4.420 nan 0.000 0.221 53 P C 0.535 177.674 177.300 -0.268 0.000 1.145 53 P CA 1.020 63.937 63.100 -0.306 0.000 0.795 53 P CB 0.426 32.046 31.700 -0.132 0.000 0.775 54 E N -0.784 119.253 120.200 -0.272 0.000 2.371 54 E HA -0.001 4.349 4.350 0.001 0.000 0.194 54 E C 0.494 176.968 176.600 -0.209 0.000 1.012 54 E CA 0.601 56.884 56.400 -0.195 0.000 0.860 54 E CB -0.089 29.522 29.700 -0.148 0.000 0.811 54 E HN 0.279 nan 8.360 nan 0.000 0.502 55 K N 1.593 121.804 120.400 -0.315 0.000 2.401 55 K HA -0.005 4.316 4.320 0.001 0.000 0.278 55 K C 1.103 177.524 176.600 -0.299 0.000 1.018 55 K CA 0.006 56.108 56.287 -0.310 0.000 0.981 55 K CB 1.171 33.371 32.500 -0.500 0.000 0.933 55 K HN -0.158 nan 8.250 nan 0.000 0.477 56 K N 4.179 124.506 120.400 -0.122 0.000 2.032 56 K HA -0.153 4.168 4.320 0.001 0.000 0.209 56 K C 1.863 178.444 176.600 -0.031 0.000 1.048 56 K CA 1.810 58.068 56.287 -0.048 0.000 0.927 56 K CB -0.241 32.279 32.500 0.032 0.000 0.712 56 K HN 0.759 nan 8.250 nan 0.000 0.441 57 W N 0.045 121.275 121.300 -0.117 0.000 2.363 57 W HA -0.105 4.556 4.660 0.002 0.000 0.296 57 W C 1.451 177.804 176.519 -0.277 0.000 1.212 57 W CA 0.834 58.061 57.345 -0.196 0.000 1.260 57 W CB -1.089 28.174 29.460 -0.328 0.000 1.131 57 W HN -0.108 nan 8.180 nan 0.000 0.530 58 V N 2.381 121.671 119.914 -1.039 0.000 2.295 58 V HA -0.293 3.828 4.120 0.001 0.000 0.246 58 V C 2.918 178.830 176.094 -0.304 0.000 1.049 58 V CA 2.443 64.220 62.300 -0.871 0.000 1.024 58 V CB -0.989 30.230 31.823 -1.007 0.000 0.648 58 V HN 0.095 nan 8.190 nan 0.000 0.447 59 R N -0.224 120.124 120.500 -0.254 0.000 2.073 59 R HA -0.143 4.197 4.340 0.001 0.000 0.234 59 R C 2.345 178.634 176.300 -0.019 0.000 1.134 59 R CA 1.458 57.487 56.100 -0.120 0.000 0.952 59 R CB -0.286 29.957 30.300 -0.094 0.000 0.850 59 R HN 0.477 nan 8.270 nan 0.000 0.433 60 E N -0.316 119.911 120.200 0.045 0.000 2.208 60 E HA -0.149 4.201 4.350 0.001 0.000 0.193 60 E C 1.716 178.434 176.600 0.197 0.000 0.988 60 E CA 1.001 57.471 56.400 0.117 0.000 0.828 60 E CB -0.128 29.661 29.700 0.148 0.000 0.763 60 E HN 0.363 nan 8.360 nan 0.000 0.478 61 Y N 1.276 121.571 120.300 -0.009 0.000 2.133 61 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 61 Y C 2.410 178.284 175.900 -0.043 0.000 1.134 61 Y CA 1.025 59.114 58.100 -0.019 0.000 1.133 61 Y CB -0.701 37.733 38.460 -0.042 0.000 0.987 61 Y HN 0.071 nan 8.280 nan 0.000 0.502 62 I N -1.960 118.633 120.570 0.038 0.000 2.493 62 I HA -0.210 3.960 4.170 0.001 0.000 0.254 62 I C 1.456 177.558 176.117 -0.025 0.000 1.160 62 I CA 1.683 62.832 61.300 -0.253 0.000 1.445 62 I CB -0.495 37.094 38.000 -0.686 0.000 1.086 62 I HN 0.033 nan 8.210 nan 0.000 0.433 63 N N 1.581 120.293 118.700 0.020 0.000 2.459 63 N HA -0.087 4.653 4.740 0.001 0.000 0.181 63 N C 1.649 177.194 175.510 0.059 0.000 1.046 63 N CA 1.525 54.606 53.050 0.052 0.000 0.904 63 N CB -0.060 38.452 38.487 0.041 0.000 0.964 63 N HN 0.666 nan 8.380 nan 0.000 0.444 64 S N -1.231 114.499 115.700 0.049 0.000 2.629 64 S HA 0.321 4.791 4.470 0.001 0.000 0.236 64 S C 0.513 175.135 174.600 0.037 0.000 1.010 64 S CA -0.500 57.718 58.200 0.029 0.000 0.981 64 S CB 0.237 63.432 63.200 -0.009 0.000 0.919 64 S HN -0.016 nan 8.310 nan 0.000 0.514 65 L N 1.176 122.457 121.223 0.097 0.000 2.376 65 L HA 0.518 4.858 4.340 0.001 0.000 0.267 65 L C 0.456 177.432 176.870 0.177 0.000 1.035 65 L CA -0.881 54.045 54.840 0.145 0.000 0.800 65 L CB 0.391 42.602 42.059 0.253 0.000 1.290 65 L HN 0.225 nan 8.230 nan 0.000 0.462 66 E N -0.476 119.817 120.200 0.155 0.000 2.722 66 E HA -0.239 4.112 4.350 0.001 0.000 0.265 66 E C -0.722 175.921 176.600 0.072 0.000 1.081 66 E CA 0.486 56.949 56.400 0.105 0.000 0.781 66 E CB -1.238 28.523 29.700 0.103 0.000 1.372 66 E HN 0.447 nan 8.360 nan 0.000 0.423 67 M N 0.000 119.636 119.600 0.060 0.000 2.572 67 M HA 0.000 4.480 4.480 0.001 0.000 0.227 67 M CA 0.000 55.325 55.300 0.042 0.000 0.988 67 M CB 0.000 32.624 32.600 0.040 0.000 1.302 67 M HN 0.000 nan 8.290 nan 0.000 0.411