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 1zme_1_D DATA FIRST_RESID 31 DATA SEQUENCE SVACLSCRKR HIKCPGGNPC QKCVTSNAIC EYLEPSKKIV VSTKYLQQLQ DATA SEQUENCE KDLNDKTEEN NRLKALLLER 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 31 S HA 0.000 nan 4.470 nan 0.000 0.000 31 S C 0.000 174.620 174.600 0.033 0.000 0.000 31 S CA 0.000 58.209 58.200 0.016 0.000 0.000 31 S CB 0.000 63.207 63.200 0.011 0.000 0.000 32 V N 1.762 121.697 119.914 0.036 0.000 2.452 32 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 32 V C 1.072 177.260 176.094 0.156 0.000 0.995 32 V CA 0.822 63.168 62.300 0.076 0.000 1.116 32 V CB -0.721 31.134 31.823 0.053 0.000 0.954 32 V HN 1.154 nan 8.190 nan 0.000 0.473 33 A N 5.628 128.535 122.820 0.145 0.000 2.293 33 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 33 A C 0.480 178.138 177.584 0.123 0.000 1.119 33 A CA -0.333 51.792 52.037 0.147 0.000 0.823 33 A CB 0.717 19.754 19.000 0.062 0.000 1.097 33 A HN 1.170 nan 8.150 nan 0.000 0.491 34 C N 0.578 119.850 119.300 -0.047 0.000 2.563 34 C HA 0.486 4.946 4.460 -0.000 0.000 0.358 34 C C 1.793 176.671 174.990 -0.186 0.000 1.336 34 C CA -0.708 58.062 59.018 -0.413 0.000 2.454 34 C CB -0.942 26.351 27.740 -0.745 0.000 2.448 34 C HN 0.813 nan 8.230 nan 0.000 0.670 35 L N 1.173 122.280 121.223 -0.194 0.000 2.083 35 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 35 L C 2.903 179.735 176.870 -0.063 0.000 1.083 35 L CA 1.690 56.475 54.840 -0.092 0.000 0.752 35 L CB -0.999 41.013 42.059 -0.079 0.000 0.899 35 L HN 0.900 nan 8.230 nan 0.000 0.433 36 S N -0.514 115.135 115.700 -0.085 0.000 2.344 36 S HA -0.185 4.285 4.470 -0.000 0.000 0.217 36 S C 2.182 176.769 174.600 -0.022 0.000 1.033 36 S CA 1.535 59.706 58.200 -0.049 0.000 1.017 36 S CB -0.390 62.775 63.200 -0.058 0.000 0.941 36 S HN 0.442 nan 8.310 nan 0.000 0.430 37 C N 1.360 120.642 119.300 -0.030 0.000 2.401 37 C HA -0.106 4.353 4.460 -0.000 0.000 0.276 37 C C 2.796 177.807 174.990 0.035 0.000 1.233 37 C CA 1.059 60.080 59.018 0.005 0.000 1.753 37 C CB -1.273 26.468 27.740 0.003 0.000 2.029 37 C HN 0.572 nan 8.230 nan 0.000 0.478 38 R N 1.454 121.966 120.500 0.019 0.000 2.070 38 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 38 R C 2.252 178.621 176.300 0.115 0.000 1.137 38 R CA 2.053 58.175 56.100 0.038 0.000 0.945 38 R CB -0.390 29.916 30.300 0.010 0.000 0.845 38 R HN 0.610 nan 8.270 nan 0.000 0.430 39 K N -0.285 120.164 120.400 0.081 0.000 2.362 39 K HA -0.121 4.199 4.320 -0.000 0.000 0.200 39 K C 1.728 178.377 176.600 0.082 0.000 1.046 39 K CA 1.164 57.506 56.287 0.092 0.000 0.952 39 K CB 0.156 32.672 32.500 0.028 0.000 0.753 39 K HN 0.033 nan 8.250 nan 0.000 0.466 40 R N -0.307 120.242 120.500 0.083 0.000 2.265 40 R HA 0.154 4.494 4.340 -0.000 0.000 0.194 40 R C -0.269 176.099 176.300 0.114 0.000 0.931 40 R CA 0.612 56.733 56.100 0.034 0.000 1.032 40 R CB -0.020 30.293 30.300 0.023 0.000 0.980 40 R HN 0.390 nan 8.270 nan 0.000 0.497 41 H N -0.588 118.478 119.070 -0.007 0.000 2.886 41 H HA -0.136 4.419 4.556 -0.000 0.000 0.294 41 H C -0.558 174.770 175.328 -0.001 0.000 1.246 41 H CA 0.541 56.587 56.048 -0.002 0.000 1.142 41 H CB -1.773 27.988 29.762 -0.002 0.000 1.358 41 H HN 0.274 nan 8.280 nan 0.000 0.406 42 I N -2.142 118.492 120.570 0.105 0.000 2.603 42 I HA 0.432 4.602 4.170 -0.000 0.000 0.300 42 I C 0.241 176.382 176.117 0.040 0.000 1.017 42 I CA -1.187 60.149 61.300 0.060 0.000 1.098 42 I CB 2.138 40.164 38.000 0.042 0.000 1.279 42 I HN -0.048 nan 8.210 nan 0.000 0.437 43 K N 4.318 124.737 120.400 0.032 0.000 2.436 43 K HA 0.133 4.453 4.320 -0.000 0.000 0.282 43 K C -0.686 175.933 176.600 0.031 0.000 1.044 43 K CA -0.256 56.047 56.287 0.027 0.000 1.028 43 K CB 0.448 32.962 32.500 0.022 0.000 0.919 43 K HN 0.799 nan 8.250 nan 0.000 0.474 44 C N 8.028 127.351 119.300 0.038 0.000 2.499 44 C HA 0.299 4.759 4.460 -0.000 0.000 0.386 44 C C -0.630 174.394 174.990 0.056 0.000 1.293 44 C CA -1.995 57.054 59.018 0.052 0.000 1.884 44 C CB 0.211 27.997 27.740 0.078 0.000 2.509 44 C HN 0.828 nan 8.230 nan 0.000 0.566 45 P HA 0.153 nan 4.420 nan 0.000 0.223 45 P C 0.660 177.994 177.300 0.058 0.000 1.151 45 P CA 1.624 64.752 63.100 0.047 0.000 0.787 45 P CB -0.052 31.672 31.700 0.040 0.000 0.788 46 G N -0.767 108.091 108.800 0.096 0.000 2.757 46 G HA2 0.332 4.292 3.960 -0.000 0.000 0.638 46 G HA3 0.332 4.292 3.960 -0.000 0.000 0.638 46 G C -0.046 174.918 174.900 0.106 0.000 1.344 46 G CA -0.161 44.998 45.100 0.100 0.000 0.855 46 G HN 0.650 nan 8.290 nan 0.000 0.537 47 G N -0.763 108.070 108.800 0.055 0.000 2.787 47 G HA2 0.356 4.316 3.960 -0.000 0.000 0.685 47 G HA3 0.356 4.316 3.960 -0.000 0.000 0.685 47 G C -0.321 174.675 174.900 0.160 0.000 1.437 47 G CA 0.561 45.693 45.100 0.054 0.000 0.872 47 G HN 2.662 nan 8.290 nan 0.000 0.566 48 N N 0.832 119.608 118.700 0.126 0.000 2.430 48 N HA 0.576 5.316 4.740 -0.000 0.000 0.290 48 N C -2.698 172.870 175.510 0.098 0.000 1.063 48 N CA -1.424 51.741 53.050 0.191 0.000 0.883 48 N CB 2.858 41.510 38.487 0.275 0.000 1.465 48 N HN 0.646 nan 8.380 nan 0.000 0.493 49 P HA 0.189 nan 4.420 nan 0.000 0.287 49 P C 0.864 178.210 177.300 0.077 0.000 1.281 49 P CA -0.411 62.735 63.100 0.077 0.000 0.781 49 P CB 0.623 32.345 31.700 0.037 0.000 0.903 50 C N 2.650 122.011 119.300 0.101 0.000 2.796 50 C HA 0.029 4.489 4.460 -0.000 0.000 0.394 50 C C 1.999 177.016 174.990 0.045 0.000 1.276 50 C CA -0.402 58.669 59.018 0.089 0.000 2.038 50 C CB -0.211 27.592 27.740 0.105 0.000 2.709 50 C HN 0.611 nan 8.230 nan 0.000 0.709 51 Q N 1.250 121.073 119.800 0.038 0.000 2.050 51 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 51 Q C 2.340 178.349 176.000 0.015 0.000 0.980 51 Q CA 1.803 57.620 55.803 0.024 0.000 0.840 51 Q CB -0.410 28.342 28.738 0.022 0.000 0.898 51 Q HN 0.766 nan 8.270 nan 0.000 0.424 52 K N 0.109 120.517 120.400 0.014 0.000 2.074 52 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 52 K C 2.253 178.852 176.600 -0.001 0.000 1.048 52 K CA 1.297 57.588 56.287 0.006 0.000 0.926 52 K CB -0.624 31.879 32.500 0.006 0.000 0.713 52 K HN 0.259 nan 8.250 nan 0.000 0.444 53 C N 0.609 119.906 119.300 -0.006 0.000 2.453 53 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 53 C C 2.937 177.923 174.990 -0.005 0.000 1.262 53 C CA 0.823 59.832 59.018 -0.014 0.000 1.718 53 C CB -0.971 26.753 27.740 -0.027 0.000 2.031 53 C HN 0.446 nan 8.230 nan 0.000 0.480 54 V N 1.585 121.501 119.914 0.003 0.000 2.392 54 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 54 V C 2.142 178.237 176.094 0.003 0.000 1.059 54 V CA 2.739 65.042 62.300 0.005 0.000 1.051 54 V CB -1.841 29.988 31.823 0.010 0.000 0.658 54 V HN 0.671 nan 8.190 nan 0.000 0.455 55 T N -1.175 113.381 114.554 0.003 0.000 3.148 55 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 55 T C 1.238 175.938 174.700 -0.001 0.000 1.134 55 T CA 0.865 62.967 62.100 0.002 0.000 1.051 55 T CB -0.364 68.506 68.868 0.003 0.000 0.959 55 T HN 0.930 nan 8.240 nan 0.000 0.525 56 S N -0.099 115.599 115.700 -0.003 0.000 2.900 56 S HA 0.226 4.696 4.470 -0.000 0.000 0.253 56 S C 0.234 174.830 174.600 -0.007 0.000 1.029 56 S CA -0.495 57.701 58.200 -0.006 0.000 1.096 56 S CB -0.723 62.472 63.200 -0.008 0.000 1.067 56 S HN 0.482 nan 8.310 nan 0.000 0.610 57 N N 1.684 120.381 118.700 -0.006 0.000 2.708 57 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 57 N C -0.031 175.473 175.510 -0.010 0.000 1.017 57 N CA 0.765 53.811 53.050 -0.006 0.000 0.742 57 N CB -1.288 37.196 38.487 -0.005 0.000 0.943 57 N HN 0.824 nan 8.380 nan 0.000 0.539 58 A N -0.047 122.764 122.820 -0.014 0.000 2.295 58 A HA 0.693 5.013 4.320 -0.000 0.000 0.318 58 A C 0.336 177.904 177.584 -0.025 0.000 1.134 58 A CA -0.575 51.449 52.037 -0.021 0.000 0.827 58 A CB 0.759 19.744 19.000 -0.026 0.000 1.136 58 A HN 0.294 nan 8.150 nan 0.000 0.493 59 I N 1.112 121.665 120.570 -0.030 0.000 2.352 59 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 59 I C 0.037 176.117 176.117 -0.062 0.000 1.036 59 I CA -0.008 61.272 61.300 -0.034 0.000 1.336 59 I CB 0.924 38.908 38.000 -0.026 0.000 1.407 59 I HN 0.575 nan 8.210 nan 0.000 0.497 60 C N 7.604 126.863 119.300 -0.069 0.000 2.256 60 C HA 0.364 4.824 4.460 -0.000 0.000 0.333 60 C C 0.184 175.070 174.990 -0.174 0.000 1.183 60 C CA -0.191 58.742 59.018 -0.141 0.000 1.692 60 C CB -1.124 26.561 27.740 -0.092 0.000 2.274 60 C HN 0.747 nan 8.230 nan 0.000 0.509 61 E N 3.269 123.311 120.200 -0.263 0.000 2.277 61 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 61 E C -1.563 174.811 176.600 -0.376 0.000 0.901 61 E CA -0.454 55.831 56.400 -0.190 0.000 0.782 61 E CB 2.083 31.732 29.700 -0.086 0.000 1.228 61 E HN 0.684 nan 8.360 nan 0.000 0.424 62 Y N 0.511 120.814 120.300 0.005 0.000 2.570 62 Y HA 0.537 5.087 4.550 -0.000 0.000 0.345 62 Y C -0.389 175.513 175.900 0.004 0.000 1.014 62 Y CA -0.848 57.254 58.100 0.004 0.000 1.063 62 Y CB 1.433 39.895 38.460 0.003 0.000 1.272 62 Y HN 0.232 nan 8.280 nan 0.000 0.477 63 L N 1.528 122.854 121.223 0.172 0.000 2.370 63 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 63 L C -0.561 176.362 176.870 0.088 0.000 1.002 63 L CA -1.260 53.637 54.840 0.095 0.000 0.818 63 L CB 1.805 43.898 42.059 0.056 0.000 1.325 63 L HN 0.483 nan 8.230 nan 0.000 0.418 64 E N 2.279 122.512 120.200 0.056 0.000 2.324 64 E HA 0.218 4.568 4.350 -0.000 0.000 0.271 64 E C -2.106 174.514 176.600 0.033 0.000 1.028 64 E CA -1.384 55.039 56.400 0.038 0.000 0.890 64 E CB 0.601 30.315 29.700 0.024 0.000 1.004 64 E HN 0.287 nan 8.360 nan 0.000 0.431 65 P HA -0.019 nan 4.420 nan 0.000 0.269 65 P C -0.273 177.038 177.300 0.017 0.000 1.211 65 P CA 0.190 63.304 63.100 0.023 0.000 0.781 65 P CB 0.542 32.253 31.700 0.018 0.000 0.877 66 S N 1.256 116.965 115.700 0.015 0.000 2.204 66 S HA 0.155 4.625 4.470 -0.000 0.000 0.178 66 S C -0.345 174.262 174.600 0.011 0.000 1.493 66 S CA -0.623 57.584 58.200 0.013 0.000 1.266 66 S CB -0.482 62.726 63.200 0.013 0.000 1.232 66 S HN 0.147 nan 8.310 nan 0.000 0.406 67 K N 2.198 122.604 120.400 0.010 0.000 2.355 67 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 67 K C 0.054 176.660 176.600 0.010 0.000 1.003 67 K CA 0.252 56.544 56.287 0.009 0.000 0.957 67 K CB 0.463 32.968 32.500 0.007 0.000 0.939 67 K HN 0.456 nan 8.250 nan 0.000 0.482 68 K N 1.131 121.536 120.400 0.009 0.000 2.495 68 K HA 0.623 4.943 4.320 -0.000 0.000 0.268 68 K C -0.235 176.370 176.600 0.009 0.000 1.008 68 K CA -0.827 55.467 56.287 0.011 0.000 0.882 68 K CB 1.910 34.416 32.500 0.010 0.000 1.443 68 K HN 0.647 nan 8.250 nan 0.000 0.447 69 I N -2.869 117.708 120.570 0.011 0.000 3.334 69 I HA 0.604 4.774 4.170 -0.000 0.000 0.316 69 I C -1.211 174.912 176.117 0.009 0.000 1.251 69 I CA -1.243 60.061 61.300 0.006 0.000 0.929 69 I CB 1.862 39.864 38.000 0.004 0.000 1.317 69 I HN 0.320 nan 8.210 nan 0.000 0.479 70 V N 2.700 122.615 119.914 0.002 0.000 2.555 70 V HA 0.901 5.021 4.120 -0.000 0.000 0.302 70 V C -0.529 175.564 176.094 -0.001 0.000 1.038 70 V CA -0.217 62.086 62.300 0.005 0.000 0.887 70 V CB 1.490 33.314 31.823 0.001 0.000 0.991 70 V HN 1.014 nan 8.190 nan 0.000 0.434 71 V N 2.593 122.518 119.914 0.018 0.000 3.141 71 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 71 V C 0.141 176.259 176.094 0.040 0.000 1.157 71 V CA -0.107 62.202 62.300 0.016 0.000 1.041 71 V CB 1.531 33.413 31.823 0.098 0.000 1.071 71 V HN 1.483 nan 8.190 nan 0.000 0.441 72 S N -0.029 115.700 115.700 0.047 0.000 2.592 72 S HA 0.251 4.721 4.470 -0.000 0.000 0.271 72 S C 0.854 175.515 174.600 0.103 0.000 1.326 72 S CA 0.426 58.664 58.200 0.063 0.000 1.024 72 S CB 0.948 64.183 63.200 0.058 0.000 0.921 72 S HN 0.957 nan 8.310 nan 0.000 0.527 73 T N 1.417 116.012 114.554 0.068 0.000 2.951 73 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 73 T C 1.668 176.404 174.700 0.059 0.000 1.073 73 T CA 1.337 63.472 62.100 0.058 0.000 1.134 73 T CB -0.293 68.595 68.868 0.034 0.000 0.884 73 T HN 0.719 nan 8.240 nan 0.000 0.479 74 K N 0.960 121.402 120.400 0.070 0.000 2.001 74 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 74 K C 1.953 178.604 176.600 0.085 0.000 1.048 74 K CA 1.190 57.514 56.287 0.062 0.000 0.932 74 K CB -0.764 31.774 32.500 0.063 0.000 0.715 74 K HN 0.312 nan 8.250 nan 0.000 0.437 75 Y N 0.913 121.213 120.300 -0.000 0.000 2.069 75 Y HA -0.292 4.258 4.550 0.000 0.000 0.278 75 Y C 1.857 177.756 175.900 -0.000 0.000 1.175 75 Y CA 1.937 60.037 58.100 -0.000 0.000 1.134 75 Y CB -0.508 37.952 38.460 -0.000 0.000 0.965 75 Y HN 0.086 nan 8.280 nan 0.000 0.498 76 L N 0.376 121.579 121.223 -0.033 0.000 1.970 76 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 76 L C 2.378 179.179 176.870 -0.116 0.000 1.071 76 L CA 2.383 57.156 54.840 -0.111 0.000 0.751 76 L CB -1.147 40.916 42.059 0.006 0.000 0.889 76 L HN 0.445 nan 8.230 nan 0.000 0.432 77 Q N -1.043 118.726 119.800 -0.052 0.000 2.112 77 Q HA -0.322 4.018 4.340 -0.000 0.000 0.206 77 Q C 2.098 178.059 176.000 -0.065 0.000 0.987 77 Q CA 2.152 57.929 55.803 -0.044 0.000 0.858 77 Q CB -0.086 28.643 28.738 -0.016 0.000 0.905 77 Q HN 0.436 nan 8.270 nan 0.000 0.420 78 Q N 0.573 120.325 119.800 -0.081 0.000 2.016 78 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 78 Q C 1.873 177.795 176.000 -0.130 0.000 0.978 78 Q CA 1.144 56.896 55.803 -0.084 0.000 0.833 78 Q CB -0.445 28.252 28.738 -0.068 0.000 0.895 78 Q HN 0.288 nan 8.270 nan 0.000 0.427 79 L N 0.675 121.757 121.223 -0.236 0.000 1.997 79 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 79 L C 2.199 178.981 176.870 -0.146 0.000 1.074 79 L CA 2.161 56.846 54.840 -0.259 0.000 0.763 79 L CB -0.712 41.087 42.059 -0.434 0.000 0.890 79 L HN 0.381 nan 8.230 nan 0.000 0.434 80 Q N -1.245 118.483 119.800 -0.121 0.000 2.119 80 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 80 Q C 2.195 178.162 176.000 -0.056 0.000 0.972 80 Q CA 1.520 57.278 55.803 -0.075 0.000 0.847 80 Q CB -0.237 28.465 28.738 -0.059 0.000 0.903 80 Q HN 0.418 nan 8.270 nan 0.000 0.433 81 K N 0.651 121.018 120.400 -0.055 0.000 2.228 81 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 81 K C 0.708 177.286 176.600 -0.037 0.000 1.051 81 K CA 1.162 57.426 56.287 -0.039 0.000 0.960 81 K CB 0.262 32.742 32.500 -0.033 0.000 0.743 81 K HN 0.134 nan 8.250 nan 0.000 0.458 82 D N 1.224 121.596 120.400 -0.047 0.000 2.183 82 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 82 D C 1.925 178.203 176.300 -0.036 0.000 0.962 82 D CA 0.357 54.334 54.000 -0.039 0.000 0.849 82 D CB 0.025 40.799 40.800 -0.045 0.000 0.978 82 D HN 0.184 nan 8.370 nan 0.000 0.488 83 L N 1.013 122.210 121.223 -0.043 0.000 2.083 83 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 83 L C 1.853 178.707 176.870 -0.026 0.000 1.083 83 L CA 1.105 55.924 54.840 -0.034 0.000 0.752 83 L CB -0.077 41.959 42.059 -0.039 0.000 0.899 83 L HN -0.051 nan 8.230 nan 0.000 0.433 84 N N 0.369 119.053 118.700 -0.027 0.000 2.069 84 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 84 N C 1.404 176.904 175.510 -0.017 0.000 1.031 84 N CA 1.688 54.725 53.050 -0.020 0.000 0.852 84 N CB -0.407 38.067 38.487 -0.020 0.000 1.018 84 N HN 0.394 nan 8.380 nan 0.000 0.423 85 D N 0.970 121.360 120.400 -0.018 0.000 2.084 85 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 85 D C 1.852 178.145 176.300 -0.012 0.000 0.990 85 D CA 0.966 54.958 54.000 -0.014 0.000 0.826 85 D CB -0.084 40.707 40.800 -0.014 0.000 0.971 85 D HN 0.154 nan 8.370 nan 0.000 0.453 86 K N 0.413 120.805 120.400 -0.014 0.000 2.097 86 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 86 K C 2.175 178.769 176.600 -0.010 0.000 1.049 86 K CA 0.817 57.097 56.287 -0.012 0.000 0.933 86 K CB -0.980 31.513 32.500 -0.013 0.000 0.717 86 K HN 0.141 nan 8.250 nan 0.000 0.442 87 T N 1.395 115.942 114.554 -0.012 0.000 2.788 87 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 87 T C 1.887 176.582 174.700 -0.008 0.000 1.044 87 T CA 1.599 63.693 62.100 -0.010 0.000 1.139 87 T CB -0.035 68.826 68.868 -0.011 0.000 0.867 87 T HN 0.435 nan 8.240 nan 0.000 0.454 88 E N 0.925 121.120 120.200 -0.009 0.000 2.028 88 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 88 E C 2.245 178.841 176.600 -0.006 0.000 0.988 88 E CA 1.164 57.560 56.400 -0.007 0.000 0.799 88 E CB -0.077 29.618 29.700 -0.008 0.000 0.755 88 E HN 0.522 nan 8.360 nan 0.000 0.447 89 E N 0.324 120.520 120.200 -0.006 0.000 2.110 89 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 89 E C 2.091 178.688 176.600 -0.005 0.000 0.988 89 E CA 1.034 57.431 56.400 -0.005 0.000 0.804 89 E CB -0.165 29.532 29.700 -0.005 0.000 0.745 89 E HN 0.295 nan 8.360 nan 0.000 0.458 90 N N 0.476 119.172 118.700 -0.005 0.000 2.120 90 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 90 N C 1.466 176.973 175.510 -0.004 0.000 1.024 90 N CA 1.487 54.534 53.050 -0.005 0.000 0.852 90 N CB -0.163 38.321 38.487 -0.006 0.000 1.003 90 N HN 0.249 nan 8.380 nan 0.000 0.424 91 N N 0.229 118.926 118.700 -0.005 0.000 2.188 91 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 91 N C 2.017 177.525 175.510 -0.004 0.000 1.018 91 N CA 0.540 53.587 53.050 -0.004 0.000 0.858 91 N CB -0.026 38.458 38.487 -0.004 0.000 0.989 91 N HN 0.259 nan 8.380 nan 0.000 0.426 92 R N 0.775 121.273 120.500 -0.004 0.000 2.066 92 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 92 R C 1.908 178.206 176.300 -0.003 0.000 1.131 92 R CA 0.997 57.095 56.100 -0.003 0.000 0.955 92 R CB -0.262 30.036 30.300 -0.003 0.000 0.851 92 R HN 0.102 nan 8.270 nan 0.000 0.432 93 L N 1.670 122.891 121.223 -0.003 0.000 2.017 93 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 93 L C 2.154 179.023 176.870 -0.002 0.000 1.073 93 L CA 1.845 56.684 54.840 -0.003 0.000 0.745 93 L CB -0.470 41.587 42.059 -0.003 0.000 0.894 93 L HN 0.143 nan 8.230 nan 0.000 0.432 94 K N -1.147 119.251 120.400 -0.003 0.000 2.063 94 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 94 K C 1.953 178.552 176.600 -0.002 0.000 1.048 94 K CA 1.385 57.671 56.287 -0.002 0.000 0.928 94 K CB -0.301 32.197 32.500 -0.003 0.000 0.713 94 K HN 0.376 nan 8.250 nan 0.000 0.442 95 A N 1.127 123.946 122.820 -0.002 0.000 2.066 95 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 95 A C 1.964 179.547 177.584 -0.002 0.000 1.157 95 A CA 0.794 52.830 52.037 -0.002 0.000 0.670 95 A CB -0.281 18.718 19.000 -0.002 0.000 0.804 95 A HN 0.198 nan 8.150 nan 0.000 0.453 96 L N -1.004 120.217 121.223 -0.002 0.000 2.068 96 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 96 L C 2.408 179.278 176.870 -0.001 0.000 1.076 96 L CA 0.976 55.815 54.840 -0.002 0.000 0.753 96 L CB -0.271 41.787 42.059 -0.002 0.000 0.910 96 L HN 0.417 nan 8.230 nan 0.000 0.439 97 L N -0.298 120.924 121.223 -0.002 0.000 2.191 97 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 97 L C 2.432 179.301 176.870 -0.001 0.000 1.103 97 L CA 0.761 55.600 54.840 -0.001 0.000 0.769 97 L CB -0.071 41.987 42.059 -0.001 0.000 0.908 97 L HN 0.293 nan 8.230 nan 0.000 0.438 98 L N 0.139 121.361 121.223 -0.001 0.000 2.265 98 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 98 L C 1.153 178.022 176.870 -0.001 0.000 1.117 98 L CA 1.016 55.855 54.840 -0.001 0.000 0.782 98 L CB -0.339 41.719 42.059 -0.001 0.000 0.914 98 L HN 0.178 nan 8.230 nan 0.000 0.441 99 E N 0.290 120.490 120.200 -0.001 0.000 2.418 99 E HA 0.016 4.366 4.350 -0.000 0.000 0.261 99 E C 0.179 176.778 176.600 -0.001 0.000 1.070 99 E CA -0.015 56.384 56.400 -0.001 0.000 0.931 99 E CB 0.579 30.278 29.700 -0.001 0.000 0.954 99 E HN 0.284 nan 8.360 nan 0.000 0.439 100 R N 0.000 120.499 120.500 -0.001 0.000 2.786 100 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 100 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 100 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535