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 3l72_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.314 61.300 0.024 0.000 1.566 2 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 3 H N 1.927 121.022 119.070 0.041 0.000 2.532 3 H HA 0.218 4.774 4.556 0.000 0.000 0.173 3 H C -1.135 174.121 175.328 -0.119 0.000 1.048 3 H CA 0.046 56.068 56.048 -0.044 0.000 0.784 3 H CB 0.365 30.078 29.762 -0.081 0.000 0.852 3 H HN 0.369 nan 8.280 nan 0.000 0.537 4 F N 1.138 121.152 119.950 0.107 0.000 2.361 4 F HA 0.477 5.004 4.527 -0.000 0.000 0.364 4 F C 1.268 177.087 175.800 0.032 0.000 1.120 4 F CA 1.154 59.190 58.000 0.060 0.000 1.102 4 F CB 1.775 40.798 39.000 0.039 0.000 1.183 4 F HN 0.325 nan 8.300 nan 0.000 0.476 5 G N 2.655 111.549 108.800 0.157 0.000 2.421 5 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.188 5 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.188 5 G C 0.628 175.551 174.900 0.039 0.000 1.001 5 G CA -0.431 44.728 45.100 0.099 0.000 0.693 5 G HN 0.499 nan 8.290 nan 0.000 0.479 6 N N 0.487 119.197 118.700 0.016 0.000 2.187 6 N HA 0.299 5.039 4.740 -0.000 0.000 0.212 6 N C 1.990 177.492 175.510 -0.013 0.000 1.152 6 N CA 0.022 53.067 53.050 -0.008 0.000 0.872 6 N CB 0.572 39.041 38.487 -0.031 0.000 1.025 6 N HN 0.399 nan 8.380 nan 0.000 0.514 7 L N 0.549 121.758 121.223 -0.023 0.000 1.938 7 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 7 L C 0.965 177.816 176.870 -0.031 0.000 1.085 7 L CA 1.074 55.888 54.840 -0.044 0.000 0.760 7 L CB -0.190 41.807 42.059 -0.104 0.000 0.888 7 L HN 0.069 nan 8.230 nan 0.000 0.433 8 A N -1.120 121.685 122.820 -0.026 0.000 2.606 8 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 8 A C -1.044 176.528 177.584 -0.021 0.000 1.082 8 A CA -0.626 51.397 52.037 -0.023 0.000 0.685 8 A CB 1.197 20.181 19.000 -0.026 0.000 1.284 8 A HN 0.156 nan 8.150 nan 0.000 0.408 9 R N 0.785 121.271 120.500 -0.024 0.000 2.291 9 R HA 0.498 4.838 4.340 -0.000 0.000 0.333 9 R C -1.437 174.837 176.300 -0.043 0.000 1.082 9 R CA 0.351 56.432 56.100 -0.032 0.000 0.948 9 R CB -0.136 30.145 30.300 -0.031 0.000 1.009 9 R HN 0.451 nan 8.270 nan 0.000 0.460 10 V N 6.203 126.087 119.914 -0.051 0.000 2.487 10 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 10 V C -0.091 175.933 176.094 -0.117 0.000 1.028 10 V CA -0.734 61.528 62.300 -0.064 0.000 0.860 10 V CB 1.778 33.577 31.823 -0.039 0.000 0.991 10 V HN 0.760 nan 8.190 nan 0.000 0.427 11 R N 2.342 122.735 120.500 -0.177 0.000 2.686 11 R HA 0.594 4.934 4.340 -0.000 0.000 0.283 11 R C -0.823 175.264 176.300 -0.356 0.000 0.978 11 R CA -1.131 54.735 56.100 -0.391 0.000 0.897 11 R CB 1.614 31.528 30.300 -0.644 0.000 1.192 11 R HN 0.993 nan 8.270 nan 0.000 0.457 12 H N 1.440 120.506 119.070 -0.006 0.000 2.740 12 H HA -0.150 4.406 4.556 -0.000 0.000 0.327 12 H C -0.886 174.436 175.328 -0.010 0.000 1.077 12 H CA 0.304 56.347 56.048 -0.007 0.000 1.088 12 H CB -1.233 28.529 29.762 -0.000 0.000 1.619 12 H HN 0.415 nan 8.280 nan 0.000 0.386 13 I N 2.690 123.293 120.570 0.056 0.000 2.586 13 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 13 I C -0.088 176.007 176.117 -0.036 0.000 1.147 13 I CA -0.620 60.690 61.300 0.017 0.000 1.047 13 I CB 1.671 39.672 38.000 0.001 0.000 1.244 13 I HN 0.193 nan 8.210 nan 0.000 0.429 14 I N 4.882 125.407 120.570 -0.074 0.000 2.460 14 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 14 I C 0.063 175.985 176.117 -0.326 0.000 0.989 14 I CA -0.521 60.640 61.300 -0.232 0.000 1.173 14 I CB 2.302 40.128 38.000 -0.289 0.000 1.338 14 I HN 0.542 nan 8.210 nan 0.000 0.456 15 T N 1.413 115.706 114.554 -0.435 0.000 2.893 15 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 15 T C -1.184 173.259 174.700 -0.429 0.000 1.027 15 T CA -0.746 61.172 62.100 -0.302 0.000 0.988 15 T CB 1.400 70.206 68.868 -0.104 0.000 1.043 15 T HN 0.326 nan 8.240 nan 0.000 0.461 16 Y N 0.316 120.623 120.300 0.013 0.000 2.425 16 Y HA 0.759 5.309 4.550 0.000 0.000 0.344 16 Y C 0.277 176.182 175.900 0.009 0.000 0.969 16 Y CA -0.916 57.190 58.100 0.011 0.000 1.052 16 Y CB 2.596 41.063 38.460 0.012 0.000 1.215 16 Y HN 0.881 nan 8.280 nan 0.000 0.451 17 S N 2.610 118.400 115.700 0.149 0.000 2.607 17 S HA 0.750 5.220 4.470 -0.000 0.000 0.273 17 S C -1.370 173.273 174.600 0.071 0.000 1.148 17 S CA -0.961 57.292 58.200 0.087 0.000 0.833 17 S CB 1.668 64.897 63.200 0.048 0.000 1.130 17 S HN 0.491 nan 8.310 nan 0.000 0.470 18 L N 1.350 122.601 121.223 0.048 0.000 2.342 18 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 18 L C 0.504 177.393 176.870 0.031 0.000 1.008 18 L CA -0.897 53.969 54.840 0.043 0.000 0.818 18 L CB 1.856 43.938 42.059 0.038 0.000 1.296 18 L HN 0.727 nan 8.230 nan 0.000 0.427 19 S N 1.948 117.678 115.700 0.051 0.000 2.561 19 S HA 0.047 4.517 4.470 -0.000 0.000 0.294 19 S C -1.589 173.017 174.600 0.010 0.000 1.294 19 S CA -0.592 57.646 58.200 0.064 0.000 1.055 19 S CB 0.695 63.982 63.200 0.145 0.000 0.819 19 S HN 0.437 nan 8.310 nan 0.000 0.503 20 P HA -0.056 nan 4.420 nan 0.000 0.219 20 P C 0.483 177.615 177.300 -0.281 0.000 1.146 20 P CA 1.223 64.168 63.100 -0.258 0.000 0.808 20 P CB -0.020 31.413 31.700 -0.445 0.000 0.779 21 F N -0.584 119.368 119.950 0.004 0.000 2.811 21 F HA 0.021 4.548 4.527 -0.000 0.000 0.301 21 F C 1.801 177.604 175.800 0.005 0.000 1.151 21 F CA 0.747 58.750 58.000 0.004 0.000 1.412 21 F CB -0.412 38.590 39.000 0.003 0.000 1.113 21 F HN -0.062 nan 8.300 nan 0.000 0.579 22 E N 0.371 120.653 120.200 0.136 0.000 2.498 22 E HA 0.088 4.438 4.350 -0.000 0.000 0.203 22 E C 0.370 176.999 176.600 0.048 0.000 1.013 22 E CA 0.150 56.604 56.400 0.089 0.000 0.927 22 E CB 0.167 29.912 29.700 0.075 0.000 1.012 22 E HN 0.547 nan 8.360 nan 0.000 0.482 23 Q N -0.442 119.372 119.800 0.025 0.000 2.683 23 Q HA 0.543 4.883 4.340 -0.000 0.000 0.302 23 Q C -0.395 175.600 176.000 -0.008 0.000 1.042 23 Q CA -1.008 54.798 55.803 0.005 0.000 0.773 23 Q CB 1.431 30.166 28.738 -0.005 0.000 1.508 23 Q HN -0.200 nan 8.270 nan 0.000 0.459 24 R N -0.143 120.351 120.500 -0.009 0.000 2.357 24 R HA 0.423 4.763 4.340 -0.000 0.000 0.296 24 R C 0.529 176.810 176.300 -0.030 0.000 1.052 24 R CA 0.421 56.513 56.100 -0.014 0.000 0.988 24 R CB 1.231 31.528 30.300 -0.006 0.000 1.025 24 R HN 0.854 nan 8.270 nan 0.000 0.469 25 A N 4.124 126.922 122.820 -0.036 0.000 1.873 25 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 25 A C 1.132 178.692 177.584 -0.040 0.000 1.186 25 A CA 1.078 53.087 52.037 -0.047 0.000 0.616 25 A CB -0.038 18.935 19.000 -0.045 0.000 0.823 25 A HN 0.662 nan 8.150 nan 0.000 0.442 26 I N 1.287 121.835 120.570 -0.036 0.000 2.833 26 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 26 I C -2.599 173.492 176.117 -0.042 0.000 1.287 26 I CA -1.635 59.639 61.300 -0.044 0.000 1.046 26 I CB 1.413 39.381 38.000 -0.053 0.000 1.612 26 I HN 0.155 nan 8.210 nan 0.000 0.585 27 P HA 0.229 nan 4.420 nan 0.000 0.278 27 P C -0.484 176.801 177.300 -0.024 0.000 1.238 27 P CA -0.096 62.992 63.100 -0.020 0.000 0.794 27 P CB 0.697 32.391 31.700 -0.010 0.000 0.955 28 N N 1.469 120.164 118.700 -0.008 0.000 2.696 28 N HA -0.165 4.575 4.740 -0.000 0.000 0.256 28 N C 1.115 176.598 175.510 -0.046 0.000 1.031 28 N CA 0.429 53.482 53.050 0.004 0.000 0.730 28 N CB -1.862 36.634 38.487 0.016 0.000 0.894 28 N HN 0.521 nan 8.380 nan 0.000 0.544 29 I N -1.193 119.299 120.570 -0.130 0.000 2.264 29 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 29 I C 1.758 177.617 176.117 -0.430 0.000 1.111 29 I CA 1.666 62.767 61.300 -0.331 0.000 1.382 29 I CB -0.201 37.470 38.000 -0.548 0.000 1.060 29 I HN 0.165 nan 8.210 nan 0.000 0.418 30 F N 0.466 120.420 119.950 0.008 0.000 2.289 30 F HA -0.099 4.428 4.527 0.000 0.000 0.280 30 F C 2.907 178.714 175.800 0.012 0.000 1.045 30 F CA 0.946 58.950 58.000 0.007 0.000 1.236 30 F CB -0.763 38.237 39.000 -0.001 0.000 1.116 30 F HN -0.056 nan 8.300 nan 0.000 0.550 31 S N -0.482 115.345 115.700 0.212 0.000 2.392 31 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 31 S C 1.380 176.029 174.600 0.082 0.000 1.041 31 S CA 2.114 60.387 58.200 0.121 0.000 1.026 31 S CB -0.501 62.754 63.200 0.092 0.000 0.845 31 S HN 0.509 nan 8.310 nan 0.000 0.465 32 D N 0.705 121.141 120.400 0.059 0.000 2.929 32 D HA 0.423 5.063 4.640 -0.000 0.000 0.291 32 D C 1.963 178.281 176.300 0.030 0.000 1.086 32 D CA 0.755 54.779 54.000 0.041 0.000 0.971 32 D CB -0.498 40.317 40.800 0.026 0.000 1.275 32 D HN 0.288 nan 8.370 nan 0.000 0.469 33 A N 1.553 124.370 122.820 -0.003 0.000 1.844 33 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 33 A C 2.350 179.937 177.584 0.005 0.000 1.217 33 A CA 1.911 53.934 52.037 -0.024 0.000 0.644 33 A CB -1.394 17.551 19.000 -0.091 0.000 0.850 33 A HN 0.343 nan 8.150 nan 0.000 0.456 34 L N -0.239 120.974 121.223 -0.016 0.000 2.064 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 34 L C -0.324 176.622 176.870 0.126 0.000 1.077 34 L CA 2.025 56.890 54.840 0.042 0.000 0.766 34 L CB -1.783 40.300 42.059 0.040 0.000 0.890 34 L HN 0.300 nan 8.230 nan 0.000 0.435 35 P HA -0.140 nan 4.420 nan 0.000 0.215 35 P C 1.184 178.606 177.300 0.203 0.000 1.153 35 P CA 1.330 64.535 63.100 0.175 0.000 0.853 35 P CB -0.067 31.710 31.700 0.128 0.000 0.788 36 N N -0.825 117.952 118.700 0.128 0.000 2.244 36 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 36 N C 1.678 177.251 175.510 0.105 0.000 1.016 36 N CA 0.985 54.094 53.050 0.099 0.000 0.866 36 N CB -0.620 37.902 38.487 0.058 0.000 0.980 36 N HN 0.009 nan 8.380 nan 0.000 0.430 37 V N 0.915 120.901 119.914 0.119 0.000 2.343 37 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 37 V C 2.113 178.325 176.094 0.196 0.000 1.051 37 V CA 1.359 63.731 62.300 0.121 0.000 1.036 37 V CB -0.557 31.327 31.823 0.101 0.000 0.654 37 V HN 0.514 nan 8.190 nan 0.000 0.451 38 W N 1.370 122.717 121.300 0.078 0.000 2.378 38 W HA -0.179 4.481 4.660 -0.000 0.000 0.313 38 W C 2.718 179.329 176.519 0.153 0.000 1.197 38 W CA 1.850 59.272 57.345 0.129 0.000 1.304 38 W CB -0.312 29.205 29.460 0.095 0.000 1.148 38 W HN 0.142 nan 8.180 nan 0.000 0.494 39 R N 0.685 121.220 120.500 0.059 0.000 2.133 39 R HA -0.261 4.079 4.340 -0.000 0.000 0.245 39 R C 2.438 178.654 176.300 -0.141 0.000 1.137 39 R CA 2.551 58.618 56.100 -0.055 0.000 0.947 39 R CB -0.545 29.783 30.300 0.046 0.000 0.865 39 R HN 0.207 nan 8.270 nan 0.000 0.437 40 R N -0.684 119.778 120.500 -0.064 0.000 2.070 40 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 40 R C 2.333 178.554 176.300 -0.132 0.000 1.137 40 R CA 1.627 57.685 56.100 -0.070 0.000 0.945 40 R CB -0.721 29.573 30.300 -0.010 0.000 0.845 40 R HN 0.259 nan 8.270 nan 0.000 0.430 41 F N 2.235 122.035 119.950 -0.251 0.000 2.065 41 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 41 F C 2.257 177.789 175.800 -0.446 0.000 1.112 41 F CA 1.831 59.642 58.000 -0.316 0.000 1.212 41 F CB -0.560 38.245 39.000 -0.326 0.000 0.975 41 F HN -0.107 nan 8.300 nan 0.000 0.476 42 S N 0.465 115.719 115.700 -0.743 0.000 2.377 42 S HA -0.328 4.141 4.470 -0.000 0.000 0.224 42 S C 2.286 176.615 174.600 -0.452 0.000 1.042 42 S CA 2.298 60.060 58.200 -0.730 0.000 1.086 42 S CB -1.225 61.594 63.200 -0.634 0.000 0.995 42 S HN 0.699 nan 8.310 nan 0.000 0.428 43 S N 1.745 117.266 115.700 -0.298 0.000 2.378 43 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 43 S C 1.850 176.335 174.600 -0.192 0.000 1.052 43 S CA 1.431 59.526 58.200 -0.175 0.000 1.084 43 S CB -0.627 62.495 63.200 -0.129 0.000 0.950 43 S HN 0.404 nan 8.310 nan 0.000 0.440 44 Q N 0.745 120.372 119.800 -0.288 0.000 2.123 44 Q HA 0.168 4.508 4.340 -0.000 0.000 0.196 44 Q C 2.638 178.385 176.000 -0.422 0.000 0.958 44 Q CA 1.011 56.641 55.803 -0.288 0.000 0.841 44 Q CB -1.100 27.493 28.738 -0.242 0.000 0.915 44 Q HN 0.521 nan 8.270 nan 0.000 0.455 45 V N 1.188 120.660 119.914 -0.736 0.000 2.313 45 V HA -0.307 3.813 4.120 -0.000 0.000 0.261 45 V C 1.889 177.474 176.094 -0.848 0.000 1.096 45 V CA 2.213 63.925 62.300 -0.981 0.000 1.090 45 V CB -0.787 30.131 31.823 -1.508 0.000 0.683 45 V HN 0.217 nan 8.190 nan 0.000 0.452 46 F N -0.376 119.422 119.950 -0.254 0.000 2.780 46 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 46 F C 2.038 177.750 175.800 -0.147 0.000 1.146 46 F CA 0.669 58.569 58.000 -0.167 0.000 1.428 46 F CB -0.333 38.585 39.000 -0.136 0.000 1.115 46 F HN 0.120 nan 8.300 nan 0.000 0.583 47 K N -0.656 119.692 120.400 -0.088 0.000 2.244 47 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 47 K C 1.899 178.393 176.600 -0.175 0.000 1.052 47 K CA 0.530 56.760 56.287 -0.096 0.000 0.980 47 K CB -0.018 32.422 32.500 -0.100 0.000 0.838 47 K HN 0.016 nan 8.250 nan 0.000 0.481 48 V N 1.397 121.158 119.914 -0.256 0.000 2.251 48 V HA -0.133 3.987 4.120 -0.000 0.000 0.237 48 V C 2.223 178.068 176.094 -0.416 0.000 1.040 48 V CA 1.916 63.986 62.300 -0.384 0.000 1.005 48 V CB -0.662 30.943 31.823 -0.362 0.000 0.645 48 V HN 0.313 nan 8.190 nan 0.000 0.458 49 A N 0.739 123.387 122.820 -0.287 0.000 1.909 49 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 49 A C 0.439 178.006 177.584 -0.028 0.000 1.223 49 A CA 2.853 54.817 52.037 -0.121 0.000 0.658 49 A CB -2.278 16.633 19.000 -0.148 0.000 0.831 49 A HN 0.536 nan 8.150 nan 0.000 0.462 50 P HA -0.208 nan 4.420 nan 0.000 0.207 50 P C -1.237 176.098 177.300 0.059 0.000 1.115 50 P CA 2.783 65.902 63.100 0.031 0.000 0.956 50 P CB -0.997 30.717 31.700 0.024 0.000 0.774 51 P HA -0.198 nan 4.420 nan 0.000 0.218 51 P C 1.561 179.007 177.300 0.244 0.000 1.146 51 P CA 1.686 64.832 63.100 0.077 0.000 0.813 51 P CB -0.590 31.112 31.700 0.004 0.000 0.778 52 F N -0.632 119.339 119.950 0.035 0.000 2.128 52 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 52 F C 2.446 178.300 175.800 0.090 0.000 1.100 52 F CA 0.083 58.109 58.000 0.044 0.000 1.260 52 F CB -0.467 38.542 39.000 0.014 0.000 1.009 52 F HN -0.118 nan 8.300 nan 0.000 0.476 53 L N 0.860 122.261 121.223 0.296 0.000 2.046 53 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 53 L C 2.348 179.375 176.870 0.261 0.000 1.077 53 L CA 2.113 57.103 54.840 0.250 0.000 0.747 53 L CB -1.538 40.628 42.059 0.179 0.000 0.896 53 L HN 0.027 nan 8.230 nan 0.000 0.432 54 G N -1.165 107.753 108.800 0.198 0.000 2.448 54 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 54 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 54 G C 1.507 176.506 174.900 0.166 0.000 1.127 54 G CA 0.826 46.019 45.100 0.155 0.000 0.766 54 G HN 0.668 nan 8.290 nan 0.000 0.552 55 A N -0.008 122.935 122.820 0.204 0.000 1.878 55 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 55 A C 2.118 179.837 177.584 0.225 0.000 1.192 55 A CA 1.377 53.526 52.037 0.186 0.000 0.619 55 A CB -0.673 18.428 19.000 0.170 0.000 0.837 55 A HN 0.380 nan 8.150 nan 0.000 0.446 56 Y N 1.297 121.678 120.300 0.134 0.000 2.139 56 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 56 Y C 1.860 177.896 175.900 0.226 0.000 1.179 56 Y CA 1.943 60.144 58.100 0.170 0.000 1.161 56 Y CB -0.465 38.071 38.460 0.126 0.000 0.970 56 Y HN 0.251 nan 8.280 nan 0.000 0.511 57 L N -0.955 120.298 121.223 0.050 0.000 1.943 57 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 57 L C 2.469 179.358 176.870 0.031 0.000 1.074 57 L CA 1.411 56.230 54.840 -0.036 0.000 0.759 57 L CB -1.290 40.813 42.059 0.072 0.000 0.888 57 L HN 0.313 nan 8.230 nan 0.000 0.433 58 L N -0.574 120.721 121.223 0.120 0.000 2.064 58 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 58 L C 2.506 179.499 176.870 0.206 0.000 1.077 58 L CA 1.971 56.932 54.840 0.202 0.000 0.766 58 L CB -0.897 41.263 42.059 0.168 0.000 0.890 58 L HN 0.267 nan 8.230 nan 0.000 0.435 59 Y N -0.233 120.073 120.300 0.010 0.000 2.070 59 Y HA -0.242 4.308 4.550 0.000 0.000 0.279 59 Y C 2.776 178.618 175.900 -0.096 0.000 1.134 59 Y CA 2.020 60.094 58.100 -0.043 0.000 1.113 59 Y CB -0.978 37.448 38.460 -0.056 0.000 0.981 59 Y HN 0.224 nan 8.280 nan 0.000 0.487 60 S N 0.095 115.533 115.700 -0.436 0.000 2.365 60 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 60 S C 1.601 176.033 174.600 -0.279 0.000 1.039 60 S CA 1.598 59.504 58.200 -0.490 0.000 1.033 60 S CB -0.949 61.976 63.200 -0.458 0.000 0.887 60 S HN 0.748 nan 8.310 nan 0.000 0.447 61 W N 2.042 123.201 121.300 -0.235 0.000 2.322 61 W HA -0.084 4.576 4.660 -0.000 0.000 0.326 61 W C 2.381 178.824 176.519 -0.126 0.000 1.224 61 W CA 1.619 58.879 57.345 -0.141 0.000 1.257 61 W CB -1.306 28.102 29.460 -0.087 0.000 1.174 61 W HN 0.231 nan 8.180 nan 0.000 0.460 62 G N -0.566 107.926 108.800 -0.515 0.000 2.469 62 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 62 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 62 G C 1.479 176.029 174.900 -0.583 0.000 1.136 62 G CA 1.730 46.310 45.100 -0.867 0.000 0.759 62 G HN 0.376 nan 8.290 nan 0.000 0.562 63 T N 0.304 114.569 114.554 -0.481 0.000 2.708 63 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 63 T C 2.561 177.101 174.700 -0.266 0.000 1.037 63 T CA 1.788 63.645 62.100 -0.406 0.000 1.146 63 T CB -0.124 68.313 68.868 -0.718 0.000 0.865 63 T HN 0.448 nan 8.240 nan 0.000 0.435 64 Q N 0.090 119.697 119.800 -0.323 0.000 2.062 64 Q HA -0.064 4.276 4.340 -0.000 0.000 0.196 64 Q C 2.324 178.175 176.000 -0.248 0.000 0.967 64 Q CA 1.284 56.950 55.803 -0.229 0.000 0.832 64 Q CB -0.160 28.467 28.738 -0.185 0.000 0.899 64 Q HN 0.460 nan 8.270 nan 0.000 0.442 65 E N 0.862 120.798 120.200 -0.439 0.000 2.187 65 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 65 E C 1.455 177.923 176.600 -0.219 0.000 1.004 65 E CA 1.196 57.346 56.400 -0.418 0.000 0.813 65 E CB -0.319 28.838 29.700 -0.904 0.000 0.736 65 E HN 0.338 nan 8.360 nan 0.000 0.468 66 F N 1.156 120.888 119.950 -0.364 0.000 2.186 66 F HA -0.030 4.497 4.527 0.000 0.000 0.299 66 F C 1.941 177.643 175.800 -0.163 0.000 1.090 66 F CA 1.440 59.297 58.000 -0.238 0.000 1.307 66 F CB -0.113 38.751 39.000 -0.226 0.000 1.019 66 F HN 0.006 nan 8.300 nan 0.000 0.489 67 E N 0.293 120.358 120.200 -0.224 0.000 2.072 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 67 E C 2.404 178.868 176.600 -0.226 0.000 0.985 67 E CA 0.815 57.054 56.400 -0.267 0.000 0.801 67 E CB -0.562 29.049 29.700 -0.148 0.000 0.750 67 E HN 0.404 nan 8.360 nan 0.000 0.452 68 R N 0.738 121.137 120.500 -0.167 0.000 2.127 68 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 68 R C 2.192 178.416 176.300 -0.126 0.000 1.134 68 R CA 0.788 56.816 56.100 -0.120 0.000 0.975 68 R CB -0.177 30.069 30.300 -0.089 0.000 0.865 68 R HN 0.147 nan 8.270 nan 0.000 0.447 69 L N 0.101 121.225 121.223 -0.165 0.000 2.610 69 L HA -0.034 4.306 4.340 -0.000 0.000 0.232 69 L C 1.874 178.636 176.870 -0.181 0.000 1.149 69 L CA 0.769 55.522 54.840 -0.144 0.000 0.872 69 L CB -0.047 41.943 42.059 -0.115 0.000 0.992 69 L HN 0.107 nan 8.230 nan 0.000 0.447 70 K N -0.587 119.676 120.400 -0.228 0.000 2.244 70 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 70 K C 0.653 177.183 176.600 -0.117 0.000 1.052 70 K CA -0.221 55.944 56.287 -0.204 0.000 0.980 70 K CB 0.351 32.688 32.500 -0.272 0.000 0.838 70 K HN 0.095 nan 8.250 nan 0.000 0.481 71 R N 2.891 123.330 120.500 -0.102 0.000 2.811 71 R HA -0.002 4.338 4.340 -0.000 0.000 0.265 71 R C 0.273 176.552 176.300 -0.035 0.000 1.026 71 R CA 0.383 56.448 56.100 -0.058 0.000 1.142 71 R CB 0.044 30.312 30.300 -0.054 0.000 1.027 71 R HN 0.269 nan 8.270 nan 0.000 0.465 72 K N 0.341 120.741 120.400 0.000 0.000 2.087 72 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 72 K C -0.290 176.311 176.600 0.001 0.000 0.988 72 K CA -0.694 55.609 56.287 0.026 0.000 0.915 72 K CB 0.842 33.420 32.500 0.130 0.000 1.043 72 K HN 0.316 nan 8.250 nan 0.000 0.457 73 N N 2.237 120.909 118.700 -0.047 0.000 2.501 73 N HA 0.186 4.926 4.740 -0.000 0.000 0.245 73 N C -1.817 173.625 175.510 -0.115 0.000 0.974 73 N CA -2.392 50.614 53.050 -0.073 0.000 0.941 73 N CB 1.253 39.685 38.487 -0.093 0.000 1.122 73 N HN 0.398 nan 8.380 nan 0.000 0.507 74 P HA -0.248 nan 4.420 nan 0.000 0.218 74 P C 0.651 177.902 177.300 -0.082 0.000 1.147 74 P CA 1.039 64.139 63.100 -0.000 0.000 0.827 74 P CB 0.098 31.817 31.700 0.031 0.000 0.778 75 A N -0.279 122.480 122.820 -0.103 0.000 2.259 75 A HA -0.137 4.183 4.320 -0.000 0.000 0.212 75 A C 1.761 179.239 177.584 -0.177 0.000 1.178 75 A CA 1.281 53.255 52.037 -0.104 0.000 0.734 75 A CB -0.861 18.093 19.000 -0.076 0.000 0.774 75 A HN 0.170 nan 8.150 nan 0.000 0.481 76 D N -2.068 118.117 120.400 -0.360 0.000 2.355 76 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 76 D C 0.418 176.416 176.300 -0.505 0.000 1.010 76 D CA 0.744 54.436 54.000 -0.514 0.000 0.875 76 D CB 0.083 40.401 40.800 -0.803 0.000 0.966 76 D HN 0.741 nan 8.370 nan 0.000 0.512 77 Y N 0.748 121.044 120.300 -0.007 0.000 2.481 77 Y HA 0.253 4.803 4.550 -0.000 0.000 0.247 77 Y C 1.281 177.178 175.900 -0.005 0.000 1.151 77 Y CA -0.228 57.868 58.100 -0.007 0.000 1.238 77 Y CB 0.579 39.034 38.460 -0.008 0.000 1.179 77 Y HN -0.198 nan 8.280 nan 0.000 0.524 78 E N 1.007 121.253 120.200 0.075 0.000 2.438 78 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 78 E C -0.258 176.366 176.600 0.040 0.000 1.110 78 E CA 0.154 56.585 56.400 0.051 0.000 0.893 78 E CB -0.408 29.303 29.700 0.019 0.000 0.990 78 E HN 0.599 nan 8.360 nan 0.000 0.490 79 N N 1.653 120.386 118.700 0.054 0.000 2.610 79 N HA 0.081 4.821 4.740 -0.000 0.000 0.309 79 N C -0.927 174.614 175.510 0.052 0.000 1.536 79 N CA -0.146 52.929 53.050 0.041 0.000 0.954 79 N CB 0.619 39.123 38.487 0.027 0.000 1.310 79 N HN 0.026 nan 8.380 nan 0.000 0.502 80 D N 0.000 120.430 120.400 0.049 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.023 54.000 0.038 0.000 0.868 80 D CB 0.000 40.828 40.800 0.046 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683