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 3nh7_1_C DATA FIRST_RESID 34 DATA SEQUENCE PFLKcYcSGH cPDDAINNTc ITNGHcFAII EEDDQGETTL ASGcMKYEGS DATA SEQUENCE DFQcKDSPKA QLRRTIEccR TNLcNQYLQP TLPPV 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.386 177.300 0.143 0.000 1.155 34 P CA 0.000 63.072 63.100 -0.048 0.000 0.800 34 P CB 0.000 31.720 31.700 0.033 0.000 0.726 35 F N -0.241 119.692 119.950 -0.029 0.000 3.033 35 F HA 0.441 4.968 4.527 -0.000 0.000 0.332 35 F C -1.302 174.482 175.800 -0.028 0.000 1.266 35 F CA -0.630 57.351 58.000 -0.031 0.000 0.998 35 F CB 0.555 39.528 39.000 -0.046 0.000 1.438 35 F HN 0.115 nan 8.300 nan 0.000 0.501 36 L N 2.850 124.176 121.223 0.171 0.000 2.386 36 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 36 L C -1.067 175.818 176.870 0.026 0.000 0.993 36 L CA -0.602 54.204 54.840 -0.055 0.000 0.819 36 L CB 2.512 44.504 42.059 -0.111 0.000 1.294 36 L HN 0.154 nan 8.230 nan 0.000 0.414 37 K N 3.040 123.440 120.400 0.000 0.000 2.235 37 K HA 0.523 4.843 4.320 -0.000 0.000 0.266 37 K C -1.357 175.267 176.600 0.039 0.000 0.980 37 K CA -0.496 55.807 56.287 0.026 0.000 0.849 37 K CB 1.492 34.007 32.500 0.024 0.000 1.098 37 K HN 0.586 nan 8.250 nan 0.000 0.445 38 c N 2.434 121.063 118.600 0.048 0.000 2.614 38 c HA 0.367 4.937 4.570 -0.000 0.000 0.320 38 c C -0.374 173.763 174.090 0.079 0.000 1.200 38 c CA -1.291 55.077 56.329 0.066 0.000 1.700 38 c CB 0.274 42.808 42.510 0.040 0.000 2.275 38 c HN 0.710 nan 8.230 nan 0.000 0.492 39 Y N 1.233 121.503 120.300 -0.050 0.000 2.480 39 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 39 Y C 0.900 176.736 175.900 -0.107 0.000 1.220 39 Y CA 0.390 58.452 58.100 -0.062 0.000 1.430 39 Y CB 0.557 38.982 38.460 -0.058 0.000 1.311 39 Y HN 0.969 nan 8.280 nan 0.000 0.575 40 c N 1.805 120.350 118.600 -0.092 0.000 2.888 40 c HA 0.947 5.517 4.570 -0.000 0.000 0.308 40 c C -0.742 173.313 174.090 -0.059 0.000 1.213 40 c CA -0.566 55.712 56.329 -0.085 0.000 1.461 40 c CB 0.894 43.348 42.510 -0.093 0.000 1.934 40 c HN 0.955 nan 8.230 nan 0.000 0.474 41 S N 0.683 116.373 115.700 -0.016 0.000 2.588 41 S HA 0.894 5.364 4.470 -0.000 0.000 0.269 41 S C 0.378 175.013 174.600 0.059 0.000 1.157 41 S CA 0.370 58.582 58.200 0.020 0.000 0.824 41 S CB 0.942 64.167 63.200 0.042 0.000 1.126 41 S HN 3.009 nan 8.310 nan 0.000 0.464 42 G N 1.117 109.961 108.800 0.074 0.000 4.039 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 42 G C -0.053 174.955 174.900 0.181 0.000 1.391 42 G CA 0.735 45.898 45.100 0.104 0.000 0.920 42 G HN 1.551 nan 8.290 nan 0.000 0.599 43 H N 0.797 119.899 119.070 0.055 0.000 2.607 43 H HA 0.602 5.158 4.556 -0.000 0.000 0.248 43 H C -0.391 174.970 175.328 0.055 0.000 1.355 43 H CA -0.589 55.494 56.048 0.059 0.000 1.524 43 H CB 0.065 29.877 29.762 0.082 0.000 1.563 43 H HN 0.553 nan 8.280 nan 0.000 0.509 44 c N 5.649 124.238 118.600 -0.019 0.000 2.369 44 c HA 0.364 4.934 4.570 -0.000 0.000 0.358 44 c C -1.753 172.244 174.090 -0.155 0.000 1.274 44 c CA -1.214 55.067 56.329 -0.080 0.000 1.935 44 c CB 0.689 43.168 42.510 -0.052 0.000 2.431 44 c HN 0.654 nan 8.230 nan 0.000 0.545 45 P HA 0.082 nan 4.420 nan 0.000 0.265 45 P C -0.273 176.984 177.300 -0.072 0.000 1.193 45 P CA 0.334 63.363 63.100 -0.119 0.000 0.765 45 P CB 0.524 32.185 31.700 -0.065 0.000 0.823 46 D N 1.032 121.398 120.400 -0.057 0.000 2.396 46 D HA -0.037 4.603 4.640 -0.000 0.000 0.255 46 D C 0.543 176.829 176.300 -0.024 0.000 1.224 46 D CA 0.842 54.822 54.000 -0.032 0.000 0.894 46 D CB -0.664 40.125 40.800 -0.018 0.000 0.939 46 D HN 0.357 nan 8.370 nan 0.000 0.506 47 D N -0.388 119.996 120.400 -0.027 0.000 2.368 47 D HA 0.207 4.847 4.640 -0.000 0.000 0.218 47 D C -0.144 176.143 176.300 -0.022 0.000 1.112 47 D CA -0.091 53.898 54.000 -0.018 0.000 0.834 47 D CB 0.280 41.071 40.800 -0.015 0.000 0.953 47 D HN 0.082 nan 8.370 nan 0.000 0.505 48 A N 0.983 123.784 122.820 -0.030 0.000 2.274 48 A HA 0.397 4.717 4.320 -0.000 0.000 0.309 48 A C 0.070 177.630 177.584 -0.039 0.000 1.226 48 A CA -0.605 51.408 52.037 -0.040 0.000 0.853 48 A CB 0.321 19.289 19.000 -0.053 0.000 1.146 48 A HN 0.352 nan 8.150 nan 0.000 0.518 49 I N 3.909 124.455 120.570 -0.039 0.000 2.496 49 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 49 I C 0.487 176.561 176.117 -0.071 0.000 1.080 49 I CA -0.342 60.931 61.300 -0.044 0.000 1.404 49 I CB 0.389 38.367 38.000 -0.036 0.000 1.403 49 I HN 0.933 nan 8.210 nan 0.000 0.539 50 N N 7.434 126.088 118.700 -0.077 0.000 2.412 50 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 50 N C -0.305 175.099 175.510 -0.176 0.000 1.236 50 N CA -0.222 52.767 53.050 -0.102 0.000 0.882 50 N CB 0.199 38.639 38.487 -0.079 0.000 1.066 50 N HN 0.756 nan 8.380 nan 0.000 0.465 51 N N -0.168 118.412 118.700 -0.199 0.000 2.780 51 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 51 N C -1.196 174.104 175.510 -0.351 0.000 1.102 51 N CA 1.274 54.121 53.050 -0.338 0.000 0.697 51 N CB -1.693 36.463 38.487 -0.552 0.000 1.028 51 N HN 0.864 nan 8.380 nan 0.000 0.554 52 T N -1.161 113.283 114.554 -0.184 0.000 3.032 52 T HA 0.585 4.935 4.350 -0.000 0.000 0.312 52 T C 0.136 174.801 174.700 -0.059 0.000 1.078 52 T CA -0.750 61.283 62.100 -0.111 0.000 1.028 52 T CB 1.979 70.795 68.868 -0.086 0.000 1.091 52 T HN 0.374 nan 8.240 nan 0.000 0.457 53 c N 2.092 120.676 118.600 -0.027 0.000 2.634 53 c HA 0.922 5.492 4.570 -0.000 0.000 0.313 53 c C 0.087 174.194 174.090 0.027 0.000 1.198 53 c CA -1.444 54.886 56.329 0.000 0.000 1.605 53 c CB -0.044 42.472 42.510 0.010 0.000 2.196 53 c HN 1.123 nan 8.230 nan 0.000 0.486 54 I N 0.573 121.166 120.570 0.039 0.000 2.437 54 I HA 0.788 4.958 4.170 -0.000 0.000 0.298 54 I C 0.010 176.183 176.117 0.093 0.000 0.984 54 I CA 0.024 61.363 61.300 0.065 0.000 1.214 54 I CB 1.606 39.642 38.000 0.060 0.000 1.365 54 I HN 0.835 nan 8.210 nan 0.000 0.469 55 T N 2.338 116.972 114.554 0.134 0.000 2.843 55 T HA 0.313 4.663 4.350 -0.000 0.000 0.302 55 T C 0.007 174.861 174.700 0.256 0.000 1.232 55 T CA -0.670 61.532 62.100 0.170 0.000 1.009 55 T CB 1.510 70.489 68.868 0.185 0.000 1.254 55 T HN 0.863 nan 8.240 nan 0.000 0.504 56 N N 0.517 119.354 118.700 0.229 0.000 2.236 56 N HA 0.258 4.998 4.740 -0.000 0.000 0.196 56 N C 0.942 176.654 175.510 0.337 0.000 1.114 56 N CA 0.166 53.358 53.050 0.238 0.000 0.859 56 N CB 0.394 38.810 38.487 -0.118 0.000 0.982 56 N HN 0.569 nan 8.380 nan 0.000 0.493 57 G N -0.463 108.544 108.800 0.346 0.000 3.198 57 G HA2 0.306 4.266 3.960 -0.000 0.000 0.203 57 G HA3 0.306 4.266 3.960 -0.000 0.000 0.203 57 G C -0.904 174.182 174.900 0.310 0.000 1.950 57 G CA -0.100 45.269 45.100 0.448 0.000 0.798 57 G HN 0.331 nan 8.290 nan 0.000 0.720 58 H N -2.437 116.814 119.070 0.302 0.000 2.894 58 H HA 0.546 5.102 4.556 -0.000 0.000 0.368 58 H C -0.594 174.887 175.328 0.256 0.000 1.181 58 H CA -0.712 55.494 56.048 0.263 0.000 1.146 58 H CB 1.589 31.559 29.762 0.348 0.000 1.839 58 H HN 0.511 nan 8.280 nan 0.000 0.557 59 c N 1.914 120.699 118.600 0.309 0.000 2.443 59 c HA 0.630 5.200 4.570 -0.000 0.000 0.369 59 c C -0.422 173.869 174.090 0.335 0.000 1.241 59 c CA -0.480 55.986 56.329 0.229 0.000 2.413 59 c CB -0.988 41.589 42.510 0.112 0.000 2.451 59 c HN 0.678 nan 8.230 nan 0.000 0.595 60 F N -0.420 119.613 119.950 0.138 0.000 2.654 60 F HA 0.802 5.329 4.527 -0.000 0.000 0.308 60 F C -0.588 175.268 175.800 0.094 0.000 1.108 60 F CA -1.027 57.040 58.000 0.112 0.000 0.957 60 F CB 0.811 39.867 39.000 0.092 0.000 1.309 60 F HN 0.731 nan 8.300 nan 0.000 0.446 61 A N 3.393 126.345 122.820 0.219 0.000 2.401 61 A HA 0.873 5.193 4.320 -0.000 0.000 0.310 61 A C -1.756 176.011 177.584 0.305 0.000 1.075 61 A CA -0.886 51.240 52.037 0.149 0.000 0.746 61 A CB 1.555 20.593 19.000 0.063 0.000 1.277 61 A HN 1.118 nan 8.150 nan 0.000 0.425 62 I N 1.700 122.436 120.570 0.276 0.000 2.769 62 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 62 I C -1.690 174.503 176.117 0.128 0.000 1.128 62 I CA -1.064 60.363 61.300 0.211 0.000 1.031 62 I CB 1.790 39.937 38.000 0.246 0.000 1.235 62 I HN 0.755 nan 8.210 nan 0.000 0.423 63 I N 6.637 127.257 120.570 0.084 0.000 2.545 63 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 63 I C -1.465 174.677 176.117 0.042 0.000 1.040 63 I CA -0.015 61.319 61.300 0.058 0.000 1.068 63 I CB 1.702 39.729 38.000 0.044 0.000 1.251 63 I HN 0.698 nan 8.210 nan 0.000 0.424 64 E N 5.589 125.810 120.200 0.034 0.000 2.390 64 E HA 0.411 4.761 4.350 -0.000 0.000 0.277 64 E C -1.859 174.751 176.600 0.016 0.000 0.939 64 E CA -0.962 55.451 56.400 0.021 0.000 0.769 64 E CB 2.040 31.750 29.700 0.017 0.000 1.251 64 E HN 0.593 nan 8.360 nan 0.000 0.450 65 E N 2.041 122.246 120.200 0.010 0.000 2.199 65 E HA 0.311 4.661 4.350 -0.000 0.000 0.269 65 E C -1.028 175.574 176.600 0.003 0.000 0.899 65 E CA -0.801 55.603 56.400 0.007 0.000 0.772 65 E CB 1.346 31.050 29.700 0.007 0.000 1.155 65 E HN 0.546 nan 8.360 nan 0.000 0.408 66 D N 2.256 122.657 120.400 0.002 0.000 2.469 66 D HA 0.075 4.715 4.640 -0.000 0.000 0.278 66 D C 0.230 176.529 176.300 -0.001 0.000 1.231 66 D CA -0.372 53.627 54.000 -0.001 0.000 1.075 66 D CB 0.304 41.103 40.800 -0.002 0.000 1.121 66 D HN 0.351 nan 8.370 nan 0.000 0.571 67 D N -1.192 119.207 120.400 -0.003 0.000 2.347 67 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 67 D C 0.309 176.608 176.300 -0.002 0.000 0.976 67 D CA 0.690 54.688 54.000 -0.003 0.000 0.884 67 D CB 0.086 40.883 40.800 -0.004 0.000 0.915 67 D HN 0.397 nan 8.370 nan 0.000 0.526 68 Q N -0.661 119.139 119.800 -0.001 0.000 2.241 68 Q HA 0.462 4.802 4.340 -0.000 0.000 0.262 68 Q C 1.200 177.201 176.000 0.001 0.000 1.014 68 Q CA -0.770 55.033 55.803 -0.000 0.000 0.885 68 Q CB 0.310 29.047 28.738 -0.000 0.000 1.311 68 Q HN -0.092 nan 8.270 nan 0.000 0.461 69 G N 0.417 109.217 108.800 0.001 0.000 2.687 69 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.209 69 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.209 69 G C 0.287 175.189 174.900 0.004 0.000 1.146 69 G CA 0.256 45.358 45.100 0.003 0.000 0.787 69 G HN 0.469 nan 8.290 nan 0.000 0.532 70 E N 1.284 121.486 120.200 0.003 0.000 2.290 70 E HA 0.353 4.703 4.350 -0.000 0.000 0.277 70 E C 0.482 177.086 176.600 0.007 0.000 1.035 70 E CA -0.131 56.272 56.400 0.005 0.000 0.873 70 E CB 0.578 30.280 29.700 0.004 0.000 1.029 70 E HN 0.175 nan 8.360 nan 0.000 0.419 71 T N 1.045 115.604 114.554 0.009 0.000 2.797 71 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 71 T C -0.289 174.421 174.700 0.017 0.000 0.991 71 T CA -0.884 61.224 62.100 0.013 0.000 0.979 71 T CB 1.216 70.092 68.868 0.014 0.000 0.943 71 T HN 0.354 nan 8.240 nan 0.000 0.444 72 T N 2.272 116.839 114.554 0.021 0.000 2.841 72 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 72 T C -0.502 174.223 174.700 0.041 0.000 1.000 72 T CA -1.099 61.018 62.100 0.027 0.000 0.977 72 T CB 1.018 69.901 68.868 0.024 0.000 0.979 72 T HN 0.418 nan 8.240 nan 0.000 0.446 73 L N 1.918 123.168 121.223 0.045 0.000 2.379 73 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 73 L C 0.438 177.354 176.870 0.077 0.000 1.084 73 L CA -0.738 54.138 54.840 0.059 0.000 0.802 73 L CB 0.772 42.859 42.059 0.047 0.000 1.175 73 L HN 1.160 nan 8.230 nan 0.000 0.448 74 A N 1.227 124.112 122.820 0.107 0.000 2.606 74 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 74 A C -0.848 176.789 177.584 0.088 0.000 1.082 74 A CA -0.279 51.835 52.037 0.127 0.000 0.685 74 A CB 1.797 20.917 19.000 0.200 0.000 1.284 74 A HN 0.761 nan 8.150 nan 0.000 0.408 75 S N -0.621 115.039 115.700 -0.066 0.000 2.625 75 S HA 1.002 5.472 4.470 -0.000 0.000 0.271 75 S C -0.041 174.185 174.600 -0.623 0.000 1.161 75 S CA -0.164 57.757 58.200 -0.466 0.000 0.820 75 S CB 1.332 64.393 63.200 -0.232 0.000 1.137 75 S HN 2.671 nan 8.310 nan 0.000 0.470 76 G N -0.827 107.324 108.800 -1.081 0.000 2.367 76 G HA2 0.397 4.357 3.960 -0.000 0.000 0.272 76 G HA3 0.397 4.357 3.960 -0.000 0.000 0.272 76 G C -1.656 173.049 174.900 -0.324 0.000 1.271 76 G CA -0.193 44.589 45.100 -0.530 0.000 0.893 76 G HN 1.058 nan 8.290 nan 0.000 0.485 77 c N 0.773 119.454 118.600 0.136 0.000 2.341 77 c HA 0.785 5.355 4.570 -0.000 0.000 0.338 77 c C 0.580 174.963 174.090 0.488 0.000 1.257 77 c CA -0.209 56.286 56.329 0.278 0.000 1.883 77 c CB 0.338 42.953 42.510 0.175 0.000 2.334 77 c HN 0.717 nan 8.230 nan 0.000 0.524 78 M N 5.283 125.171 119.600 0.479 0.000 2.101 78 M HA 0.334 4.814 4.480 -0.000 0.000 0.340 78 M C 0.059 176.524 176.300 0.276 0.000 1.057 78 M CA -0.308 55.178 55.300 0.311 0.000 0.984 78 M CB 0.462 33.224 32.600 0.270 0.000 1.560 78 M HN 0.815 nan 8.290 nan 0.000 0.435 79 K N 3.735 124.253 120.400 0.197 0.000 2.319 79 K HA 0.045 4.365 4.320 -0.000 0.000 0.265 79 K C -0.916 175.842 176.600 0.263 0.000 1.000 79 K CA -0.463 55.950 56.287 0.210 0.000 0.943 79 K CB 0.429 33.015 32.500 0.143 0.000 0.950 79 K HN 0.607 nan 8.250 nan 0.000 0.485 80 Y N 1.562 121.962 120.300 0.168 0.000 2.632 80 Y HA -0.046 4.504 4.550 -0.000 0.000 0.329 80 Y C 0.002 175.981 175.900 0.132 0.000 1.174 80 Y CA 0.367 58.576 58.100 0.181 0.000 1.469 80 Y CB 0.738 39.278 38.460 0.134 0.000 1.242 80 Y HN 0.808 nan 8.280 nan 0.000 0.540 81 E N 4.660 124.644 120.200 -0.360 0.000 2.499 81 E HA 0.259 4.609 4.350 -0.000 0.000 0.199 81 E C 1.071 177.394 176.600 -0.460 0.000 1.016 81 E CA 0.289 56.509 56.400 -0.299 0.000 0.933 81 E CB 0.017 29.640 29.700 -0.128 0.000 1.050 81 E HN 1.112 nan 8.360 nan 0.000 0.462 82 G N 1.608 109.785 108.800 -1.037 0.000 2.531 82 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.274 82 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.274 82 G C 1.100 175.810 174.900 -0.318 0.000 1.159 82 G CA 0.387 45.135 45.100 -0.588 0.000 0.969 82 G HN 0.383 nan 8.290 nan 0.000 0.554 83 S N 0.623 116.257 115.700 -0.110 0.000 2.402 83 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 83 S C 0.808 175.401 174.600 -0.012 0.000 1.021 83 S CA 1.916 60.100 58.200 -0.027 0.000 0.974 83 S CB -0.296 62.901 63.200 -0.004 0.000 0.800 83 S HN 0.679 nan 8.310 nan 0.000 0.484 84 D N 0.785 121.161 120.400 -0.040 0.000 2.382 84 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 84 D C -0.863 175.479 176.300 0.070 0.000 1.120 84 D CA 0.310 54.306 54.000 -0.006 0.000 0.890 84 D CB 0.564 41.335 40.800 -0.048 0.000 1.201 84 D HN 0.377 nan 8.370 nan 0.000 0.433 85 F N 1.157 121.060 119.950 -0.079 0.000 2.650 85 F HA 0.340 4.867 4.527 -0.000 0.000 0.310 85 F C -1.778 173.974 175.800 -0.081 0.000 1.112 85 F CA -0.531 57.417 58.000 -0.086 0.000 0.986 85 F CB 1.597 40.553 39.000 -0.073 0.000 1.285 85 F HN 0.207 nan 8.300 nan 0.000 0.440 86 Q N 5.394 124.515 119.800 -1.132 0.000 2.364 86 Q HA 0.404 4.744 4.340 -0.000 0.000 0.251 86 Q C -1.534 173.938 176.000 -0.879 0.000 0.927 86 Q CA -0.468 54.929 55.803 -0.675 0.000 0.924 86 Q CB 1.915 30.437 28.738 -0.360 0.000 1.419 86 Q HN 1.039 nan 8.270 nan 0.000 0.427 87 c N 3.736 122.018 118.600 -0.529 0.000 2.857 87 c HA 0.355 4.925 4.570 -0.000 0.000 0.328 87 c C 1.636 175.650 174.090 -0.128 0.000 1.957 87 c CA 0.192 56.338 56.329 -0.307 0.000 2.134 87 c CB 0.196 42.642 42.510 -0.106 0.000 1.814 87 c HN 0.969 nan 8.230 nan 0.000 0.703 88 K N 0.347 120.722 120.400 -0.042 0.000 2.186 88 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 88 K C -0.453 176.129 176.600 -0.030 0.000 1.052 88 K CA 0.872 57.149 56.287 -0.016 0.000 0.965 88 K CB -0.057 32.456 32.500 0.021 0.000 0.746 88 K HN 0.514 nan 8.250 nan 0.000 0.457 89 D N 1.216 121.594 120.400 -0.037 0.000 2.563 89 D HA 0.077 4.717 4.640 -0.000 0.000 0.222 89 D C -0.936 175.329 176.300 -0.057 0.000 1.145 89 D CA 0.257 54.237 54.000 -0.033 0.000 1.001 89 D CB 0.949 41.742 40.800 -0.013 0.000 1.049 89 D HN -0.171 nan 8.370 nan 0.000 0.515 90 S N 1.812 117.476 115.700 -0.059 0.000 2.130 90 S HA 0.221 4.691 4.470 -0.000 0.000 0.165 90 S C -1.685 172.887 174.600 -0.046 0.000 1.677 90 S CA -0.973 57.187 58.200 -0.066 0.000 1.227 90 S CB 1.554 64.702 63.200 -0.087 0.000 1.115 90 S HN 0.153 nan 8.310 nan 0.000 0.452 91 P HA -0.036 nan 4.420 nan 0.000 0.222 91 P C 0.884 178.168 177.300 -0.027 0.000 1.147 91 P CA 0.941 64.025 63.100 -0.026 0.000 0.790 91 P CB 0.181 31.869 31.700 -0.021 0.000 0.780 92 K N -0.801 119.580 120.400 -0.033 0.000 2.361 92 K HA 0.202 4.521 4.320 -0.000 0.000 0.196 92 K C 1.020 177.601 176.600 -0.032 0.000 1.039 92 K CA -0.045 56.224 56.287 -0.031 0.000 1.001 92 K CB -0.073 32.407 32.500 -0.033 0.000 0.795 92 K HN 0.065 nan 8.250 nan 0.000 0.495 93 A N 2.219 125.016 122.820 -0.038 0.000 2.445 93 A HA 0.033 4.353 4.320 -0.000 0.000 0.242 93 A C -0.155 177.411 177.584 -0.028 0.000 1.075 93 A CA -0.355 51.658 52.037 -0.039 0.000 0.777 93 A CB 0.077 19.048 19.000 -0.049 0.000 1.013 93 A HN 0.268 nan 8.150 nan 0.000 0.493 94 Q N 0.694 120.479 119.800 -0.025 0.000 2.450 94 Q HA 0.088 4.428 4.340 -0.000 0.000 0.294 94 Q C 0.222 176.213 176.000 -0.015 0.000 1.129 94 Q CA -0.292 55.500 55.803 -0.018 0.000 0.970 94 Q CB -0.026 28.702 28.738 -0.017 0.000 1.294 94 Q HN 0.510 nan 8.270 nan 0.000 0.453 95 L N 0.503 121.720 121.223 -0.011 0.000 2.131 95 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 95 L C 1.221 178.088 176.870 -0.005 0.000 1.087 95 L CA 1.445 56.281 54.840 -0.008 0.000 0.767 95 L CB -0.480 41.576 42.059 -0.006 0.000 0.917 95 L HN 0.592 nan 8.230 nan 0.000 0.441 96 R N 1.218 121.716 120.500 -0.004 0.000 4.556 96 R HA 0.190 4.530 4.340 -0.000 0.000 0.197 96 R C -0.116 176.184 176.300 0.001 0.000 1.791 96 R CA 0.024 56.124 56.100 0.000 0.000 1.526 96 R CB -0.424 29.876 30.300 0.000 0.000 1.410 96 R HN 0.224 nan 8.270 nan 0.000 0.826 97 R N -0.200 120.301 120.500 0.001 0.000 2.566 97 R HA 0.280 4.620 4.340 -0.000 0.000 0.271 97 R C -1.620 174.683 176.300 0.005 0.000 1.071 97 R CA -0.315 55.786 56.100 0.003 0.000 0.915 97 R CB 2.053 32.348 30.300 -0.008 0.000 1.228 97 R HN 0.029 nan 8.270 nan 0.000 0.449 98 T N 5.196 119.760 114.554 0.017 0.000 3.011 98 T HA 0.426 4.776 4.350 -0.000 0.000 0.303 98 T C -1.021 173.702 174.700 0.039 0.000 0.997 98 T CA -0.509 61.604 62.100 0.021 0.000 1.007 98 T CB 0.994 69.878 68.868 0.026 0.000 1.017 98 T HN 0.536 nan 8.240 nan 0.000 0.443 99 I N 2.311 122.901 120.570 0.033 0.000 2.646 99 I HA 0.616 4.786 4.170 -0.000 0.000 0.299 99 I C -0.955 175.205 176.117 0.073 0.000 1.036 99 I CA -0.713 60.624 61.300 0.061 0.000 1.074 99 I CB 1.869 39.873 38.000 0.007 0.000 1.258 99 I HN 0.583 nan 8.210 nan 0.000 0.430 100 E N 5.362 125.636 120.200 0.124 0.000 2.293 100 E HA 0.504 4.854 4.350 -0.000 0.000 0.270 100 E C -1.602 175.107 176.600 0.182 0.000 0.879 100 E CA -0.694 55.781 56.400 0.124 0.000 0.756 100 E CB 2.253 32.014 29.700 0.103 0.000 1.208 100 E HN 0.553 nan 8.360 nan 0.000 0.428 101 c N 1.252 119.963 118.600 0.184 0.000 2.719 101 c HA 0.851 5.421 4.570 -0.000 0.000 0.327 101 c C -0.366 173.869 174.090 0.242 0.000 1.238 101 c CA -0.785 55.697 56.329 0.256 0.000 1.727 101 c CB 0.094 42.776 42.510 0.287 0.000 2.256 101 c HN 0.970 nan 8.230 nan 0.000 0.489 102 c N 0.350 119.121 118.600 0.284 0.000 3.307 102 c HA 0.728 5.298 4.570 -0.000 0.000 0.333 102 c C -0.487 173.699 174.090 0.160 0.000 1.291 102 c CA -0.706 55.742 56.329 0.199 0.000 1.273 102 c CB 1.316 43.887 42.510 0.101 0.000 1.580 102 c HN 1.043 nan 8.230 nan 0.000 0.481 103 R N 0.402 120.918 120.500 0.027 0.000 2.727 103 R HA 0.414 4.754 4.340 -0.000 0.000 0.410 103 R C -0.371 175.836 176.300 -0.155 0.000 1.101 103 R CA 0.115 56.130 56.100 -0.141 0.000 1.045 103 R CB 0.673 30.776 30.300 -0.328 0.000 1.380 103 R HN 0.928 nan 8.270 nan 0.000 0.587 104 T N -0.204 114.293 114.554 -0.095 0.000 2.888 104 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 104 T C -0.185 174.468 174.700 -0.080 0.000 1.017 104 T CA -0.574 61.462 62.100 -0.107 0.000 1.022 104 T CB 1.653 70.466 68.868 -0.092 0.000 1.013 104 T HN 0.215 nan 8.240 nan 0.000 0.465 105 N N 2.094 120.742 118.700 -0.087 0.000 2.236 105 N HA -0.061 4.679 4.740 -0.000 0.000 0.274 105 N C 0.070 175.586 175.510 0.009 0.000 1.339 105 N CA 0.098 53.122 53.050 -0.043 0.000 0.845 105 N CB 0.028 38.490 38.487 -0.041 0.000 1.091 105 N HN 0.524 nan 8.380 nan 0.000 0.489 106 L N 2.555 123.805 121.223 0.045 0.000 4.429 106 L HA -0.322 4.018 4.340 -0.000 0.000 0.422 106 L C 2.012 178.940 176.870 0.097 0.000 1.149 106 L CA 0.701 55.602 54.840 0.101 0.000 0.972 106 L CB -2.404 39.736 42.059 0.137 0.000 2.059 106 L HN 0.805 nan 8.230 nan 0.000 0.870 107 c N -1.275 117.359 118.600 0.057 0.000 2.409 107 c HA -0.051 4.519 4.570 -0.000 0.000 0.288 107 c C 2.321 176.468 174.090 0.096 0.000 1.395 107 c CA 0.710 57.069 56.329 0.051 0.000 1.792 107 c CB -1.220 41.289 42.510 -0.001 0.000 1.847 107 c HN 0.832 nan 8.230 nan 0.000 0.534 108 N N 1.210 119.951 118.700 0.069 0.000 2.463 108 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 108 N C 1.687 177.176 175.510 -0.035 0.000 1.078 108 N CA 1.189 54.261 53.050 0.038 0.000 0.902 108 N CB -0.905 37.590 38.487 0.013 0.000 0.970 108 N HN 0.826 nan 8.380 nan 0.000 0.451 109 Q N 0.365 120.084 119.800 -0.136 0.000 2.061 109 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 109 Q C 0.180 176.038 176.000 -0.237 0.000 0.984 109 Q CA 1.255 56.816 55.803 -0.402 0.000 0.846 109 Q CB -0.309 28.046 28.738 -0.639 0.000 0.902 109 Q HN 0.499 nan 8.270 nan 0.000 0.421 110 Y N 0.688 120.897 120.300 -0.152 0.000 2.922 110 Y HA 0.177 4.727 4.550 -0.000 0.000 0.379 110 Y C -0.494 175.371 175.900 -0.059 0.000 1.057 110 Y CA -0.010 58.035 58.100 -0.091 0.000 1.687 110 Y CB -0.158 38.263 38.460 -0.064 0.000 1.707 110 Y HN 0.088 nan 8.280 nan 0.000 0.462 111 L N 0.632 121.885 121.223 0.049 0.000 2.436 111 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 111 L C -0.462 176.423 176.870 0.025 0.000 0.974 111 L CA -0.873 53.996 54.840 0.050 0.000 0.826 111 L CB 2.222 44.316 42.059 0.058 0.000 1.291 111 L HN 0.135 nan 8.230 nan 0.000 0.406 112 Q N 4.302 124.123 119.800 0.035 0.000 2.632 112 Q HA 0.290 4.630 4.340 -0.000 0.000 0.352 112 Q C -2.321 173.699 176.000 0.033 0.000 0.821 112 Q CA -1.314 54.504 55.803 0.025 0.000 1.060 112 Q CB 1.266 30.016 28.738 0.020 0.000 1.429 112 Q HN 0.440 nan 8.270 nan 0.000 0.391 113 P HA -0.023 nan 4.420 nan 0.000 0.265 113 P C -0.267 177.054 177.300 0.035 0.000 1.193 113 P CA 0.425 63.552 63.100 0.046 0.000 0.765 113 P CB 0.894 32.632 31.700 0.062 0.000 0.823 114 T N 0.979 115.551 114.554 0.029 0.000 2.823 114 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 114 T C 0.290 175.003 174.700 0.021 0.000 0.998 114 T CA -0.971 61.142 62.100 0.023 0.000 0.994 114 T CB 0.526 69.405 68.868 0.019 0.000 0.960 114 T HN 0.183 nan 8.240 nan 0.000 0.448 115 L N 4.588 125.822 121.223 0.018 0.000 2.483 115 L HA 0.285 4.625 4.340 -0.000 0.000 0.276 115 L C -1.410 175.467 176.870 0.011 0.000 1.213 115 L CA -1.679 53.169 54.840 0.014 0.000 0.843 115 L CB 0.065 42.131 42.059 0.012 0.000 1.107 115 L HN 0.580 nan 8.230 nan 0.000 0.487 116 P HA 0.070 nan 4.420 nan 0.000 0.270 116 P C -2.259 175.045 177.300 0.007 0.000 1.227 116 P CA -1.110 61.994 63.100 0.008 0.000 0.788 116 P CB -0.197 31.506 31.700 0.005 0.000 0.926 117 P HA -0.005 nan 4.420 nan 0.000 0.245 117 P C -0.796 176.506 177.300 0.004 0.000 1.212 117 P CA 0.284 63.388 63.100 0.005 0.000 0.774 117 P CB 0.057 31.760 31.700 0.005 0.000 0.999 118 V N 0.000 119.916 119.914 0.003 0.000 2.409 118 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 118 V CA 0.000 62.301 62.300 0.002 0.000 1.235 118 V CB 0.000 31.824 31.823 0.002 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556